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Summary Geometry Related PDB entries

JGW

Summary

Name:	2-methyl-3-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-3~{H}-quinolin-4-one
Formula:	C24 H18 F3 N O2
Formal charge:	0
Formula weight:	409.4 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H18F3NO2/c1-15-22(23(29)20-4-2-3-5-21(20)28-15)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)30-24(25,26)27/h2-13,22H,14H2,1H3/t22-/m0/s1
InChIKey	InChI	1.03	GICIDYUDUAQJFR-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=Nc2ccccc2C(=O)[C@@H]1c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
SMILES	CACTVS	3.385	CC1=Nc2ccccc2C(=O)[CH]1c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=Nc2ccccc2C(=O)C1c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC1=Nc2ccccc2C(=O)C1c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F

222415

건을2024-07-10부터공개중

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