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Summary Geometry Related PDB entries

H16

Summary

Name:	6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)-ONE
Formula:	C18 H22 Cl N O S
Formal charge:	0
Formula weight:	335.891 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-chloro-4-(cyclohexylsulfanyl)-3-propylquinolin-2(1H)-one
OpenEye OEToolkits	1.5.0	6-chloro-4-cyclohexylsulfanyl-3-propyl-1H-quinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc3ccc2c(C(SC1CCCCC1)=C(C(=O)N2)CCC)c3
SMILES_CANONICAL	CACTVS	3.341	CCCC1=C(SC2CCCCC2)c3cc(Cl)ccc3NC1=O
SMILES	CACTVS	3.341	CCCC1=C(SC2CCCCC2)c3cc(Cl)ccc3NC1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCC1=C(c2cc(ccc2NC1=O)Cl)SC3CCCCC3
SMILES	OpenEye OEToolkits	1.5.0	CCCC1=C(c2cc(ccc2NC1=O)Cl)SC3CCCCC3
InChI	InChI	1.03	InChI=1S/C18H22ClNOS/c1-2-6-14-17(22-13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)
InChIKey	InChI	1.03	CLKFNGKDJYMUPK-UHFFFAOYSA-N

219869

PDB entries from 2024-05-15

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