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Summary Geometry Related PDB entries

QPQ

Summary

Name:	(4S)-6-chloro-7-fluoro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C20 H16 Cl F N2 O3
Formal charge:	0
Formula weight:	386.804 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-7-fluoro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-7-fluoranyl-~{N}-isoquinolin-4-yl-4-methoxy-2,3-dihydrochromene-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc2c(cc1F)OCCC2(OC)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C20H16ClFN2O3/c1-26-20(6-7-27-18-9-16(22)15(21)8-14(18)20)19(25)24-17-11-23-10-12-4-2-3-5-13(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1
InChIKey	InChI	1.06	FBLHAFJQTKYFLC-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@]1(CCOc2cc(F)c(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES	CACTVS	3.385	CO[C]1(CCOc2cc(F)c(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CO[C@]1(CCOc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	COC1(CCOc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cccc4

227344

數據於2024-11-13公開中

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