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Summary Geometry Related PDB entries

JHB

Summary

Name:	7-chloranyl-3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1~{H}-quinolin-4-one
Formula:	C24 H17 Cl F3 N O2
Formal charge:	0
Formula weight:	443.845 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	7-chloranyl-3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1~{H}-quinolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H17ClF3NO2/c1-14-22(29-21-13-18(25)8-11-20(21)23(14)30)17-6-2-15(3-7-17)12-16-4-9-19(10-5-16)31-24(26,27)28/h2-11,13H,12H2,1H3,(H,29,30)
InChIKey	InChI	1.03	GGVLPENGSGQOOU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=C(Nc2cc(Cl)ccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
SMILES	CACTVS	3.385	CC1=C(Nc2cc(Cl)ccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C(Nc2cc(ccc2C1=O)Cl)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(Nc2cc(ccc2C1=O)Cl)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F

222415

건을2024-07-10부터공개중

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