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Summary Geometry Related PDB entries

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Summary

Name:	(3S)-5-chloro-N-(isoquinolin-4-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
Formula:	C18 H13 Cl N2 O2
Formal charge:	0
Formula weight:	324.761 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-5-chloro-N-(isoquinolin-4-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
OpenEye OEToolkits	2.0.7	(3~{S})-5-chloranyl-~{N}-isoquinolin-4-yl-2,3-dihydro-1-benzofuran-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc2c(cc1)OCC2C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C18H13ClN2O2/c19-12-5-6-17-14(7-12)15(10-23-17)18(22)21-16-9-20-8-11-3-1-2-4-13(11)16/h1-9,15H,10H2,(H,21,22)/t15-/m1/s1
InChIKey	InChI	1.06	VNWMUCGFGSYBMK-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2OC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1
SMILES	CACTVS	3.385	Clc1ccc2OC[CH](C(=O)Nc3cncc4ccccc34)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3COc4c3cc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)C3COc4c3cc(cc4)Cl

226707

数据于2024-10-30公开中

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