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Summary Geometry Related PDB entries

J7S

Summary

Name:	4-(2-chloropyrido[2,3-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
Formula:	C16 H12 Cl N5 O2
Formal charge:	0
Formula weight:	341.752 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(2-chloropyrido[2,3-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
OpenEye OEToolkits	2.0.6	4-(2-chloranylpyrido[2,3-d]pyrimidin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1CN(c2c(N1)cc(OC)cc2)c4c3c(nccc3)nc(n4)Cl
InChI	InChI	1.03	InChI=1S/C16H12ClN5O2/c1-24-9-4-5-12-11(7-9)19-13(23)8-22(12)15-10-3-2-6-18-14(10)20-16(17)21-15/h2-7H,8H2,1H3,(H,19,23)
InChIKey	InChI	1.03	ONXVMYQYSMSLML-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ncccc34
SMILES	CACTVS	3.385	COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ncccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc2c(c1)NC(=O)CN2c3c4cccnc4nc(n3)Cl
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc2c(c1)NC(=O)CN2c3c4cccnc4nc(n3)Cl

222415

数据于2024-07-10公开中

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