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Summary Geometry Related PDB entries

Z26

Summary

Name:	2-(5-chloro-2-methoxyphenyl)-N-(isoquinolin-4-yl)acetamide
Formula:	C18 H15 Cl N2 O2
Formal charge:	0
Formula weight:	326.777 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(5-chloro-2-methoxyphenyl)-N-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits	2.0.7	2-(5-chloranyl-2-methoxy-phenyl)-~{N}-isoquinolin-4-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(CC(=O)Nc2cncc3ccccc32)c(OC)cc1
InChI	InChI	1.03	InChI=1S/C18H15ClN2O2/c1-23-17-7-6-14(19)8-13(17)9-18(22)21-16-11-20-10-12-4-2-3-5-15(12)16/h2-8,10-11H,9H2,1H3,(H,21,22)
InChIKey	InChI	1.03	UFUGOWGYSILVPI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Cl)cc1CC(=O)Nc2cncc3ccccc23
SMILES	CACTVS	3.385	COc1ccc(Cl)cc1CC(=O)Nc2cncc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1CC(=O)Nc2cncc3c2cccc3)Cl
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1CC(=O)Nc2cncc3c2cccc3)Cl

226707

数据于2024-10-30公开中

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