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Summary Geometry Related PDB entries

9XE

Summary

Name:	7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]-1~{H}-quinolin-4-one
Formula:	C23 H17 F3 N2 O3
Formal charge:	0
Formula weight:	426.388 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]-1~{H}-quinolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H17F3N2O3/c1-13-21(28-20-10-18(30-2)7-8-19(20)22(13)29)16-9-15(11-27-12-16)14-3-5-17(6-4-14)31-23(24,25)26/h3-12H,1-2H3,(H,28,29)
InChIKey	InChI	1.03	ZZCQNODHORIHJA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2c(NC(=C(C)C2=O)c3cncc(c3)c4ccc(OC(F)(F)F)cc4)c1
SMILES	CACTVS	3.385	COc1ccc2c(NC(=C(C)C2=O)c3cncc(c3)c4ccc(OC(F)(F)F)cc4)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1=C(Nc2cc(ccc2C1=O)OC)c3cc(cnc3)c4ccc(cc4)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	CC1=C(Nc2cc(ccc2C1=O)OC)c3cc(cnc3)c4ccc(cc4)OC(F)(F)F

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