ZHONGSHENGMYCIN

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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 VMFXMTJCTSYHCF-HHQUSWFZSA-N
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
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H34N6O7
Molecular Weight 458.51
AlogP -1.62
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 10.0
Polar Surface Area 199.79
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2229057
PubChem 76318714
CONTENTS