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Summary Geometry Related PDB entries

WI0

Summary

Name:	6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-(2-ethoxyethyl)-5-methyl-2-(trifluoromethyl)quinazolin-4-one
Formula:	C20 H21 F3 N4 O4
Formal charge:	0
Formula weight:	438.4 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-(2-ethoxyethyl)-5-methyl-2-(trifluoromethyl)quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H21F3N4O4/c1-5-31-9-8-27-18(30)14-10(2)12(6-7-13(14)24-19(27)20(21,22)23)16(28)15-11(3)25-26(4)17(15)29/h6-7,29H,5,8-9H2,1-4H3
InChIKey	InChI	1.06	YTKGFNXRPGYQGU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOCCN1C(=O)c2c(C)c(ccc2N=C1C(F)(F)F)C(=O)c3c(C)nn(C)c3O
SMILES	CACTVS	3.385	CCOCCN1C(=O)c2c(C)c(ccc2N=C1C(F)(F)F)C(=O)c3c(C)nn(C)c3O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOCCN1C(=O)c2c(c(ccc2N=C1C(F)(F)F)C(=O)c3c(nn(c3O)C)C)C
SMILES	OpenEye OEToolkits	2.0.7	CCOCCN1C(=O)c2c(c(ccc2N=C1C(F)(F)F)C(=O)c3c(nn(c3O)C)C)C

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