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

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key MLLMLZZUDVOHHO-UHFFFAOYSA-N
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
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C59H46F2N8O6S2
Molecular Weight 1065.17

Cross References

Resources Reference
ChEMBL CHEMBL2251678
PubChem 44179684
CONTENTS