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Summary Geometry Related PDB entries

DQX

Summary

Name:	8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline
Formula:	C27 H28 F2 N6 O
Formal charge:	0
Formula weight:	490.548 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	1.6.1	4-[[2,6-difluoro-4-[3-(1-piperidin-4-ylpyrazol-4-yl)quinoxalin-5-yl]phenyl]methyl]morpholine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES_CANONICAL	CACTVS	3.352	Fc1cc(cc(F)c1CN2CCOCC2)c3cccc4ncc(nc34)c5cnn(c5)C6CCNCC6
SMILES	CACTVS	3.352	Fc1cc(cc(F)c1CN2CCOCC2)c3cccc4ncc(nc34)c5cnn(c5)C6CCNCC6
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc(c2c(c1)ncc(n2)c3cnn(c3)C4CCNCC4)c5cc(c(c(c5)F)CN6CCOCC6)F
SMILES	OpenEye OEToolkits	1.7.0	c1cc(c2c(c1)ncc(n2)c3cnn(c3)C4CCNCC4)c5cc(c(c(c5)F)CN6CCOCC6)F
InChI	InChI	1.03	InChI=1S/C27H28F2N6O/c28-23-12-18(13-24(29)22(23)17-34-8-10-36-11-9-34)21-2-1-3-25-27(21)33-26(15-31-25)19-14-32-35(16-19)20-4-6-30-7-5-20/h1-3,12-16,20,30H,4-11,17H2
InChIKey	InChI	1.03	IBPVXAOOVUAOKJ-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

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