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Summary Geometry Related PDB entries

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Summary

Name:	(4R)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
Formula:	C19 H14 Cl2 F N3 O
Formal charge:	0
Formula weight:	390.238 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{R})-6,7-bis(chloranyl)-~{N}-(6-fluoranylisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc2c(cc1)cncc2NC(=O)C1CCNc2cc(Cl)c(Cl)cc21
InChI	InChI	1.06	InChI=1S/C19H14Cl2FN3O/c20-15-6-14-12(3-4-24-17(14)7-16(15)21)19(26)25-18-9-23-8-10-1-2-11(22)5-13(10)18/h1-2,5-9,12,24H,3-4H2,(H,25,26)/t12-/m1/s1
InChIKey	InChI	1.06	NUXDKRDLDDGPBW-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc34)c2c1
SMILES	CACTVS	3.385	Fc1ccc2cncc(NC(=O)[CH]3CCNc4cc(Cl)c(Cl)cc34)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2cncc(c2cc1F)NC(=O)[C@@H]3CCNc4c3cc(c(c4)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc2cncc(c2cc1F)NC(=O)C3CCNc4c3cc(c(c4)Cl)Cl

222926

数据于2024-07-24公开中

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