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Summary Geometry Related PDB entries

OU3

Summary

Name:	3-(4-fluoranyl-3-methyl-phenyl)-2-(2-methylpropyl)-5,6,7-tris(oxidanyl)quinazolin-4-one
Formula:	C19 H19 F N2 O4
Formal charge:	0
Formula weight:	358.364 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-(4-fluoranyl-3-methyl-phenyl)-2-(2-methylpropyl)-5,6,7-tris(oxidanyl)quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H19FN2O4/c1-9(2)6-15-21-13-8-14(23)17(24)18(25)16(13)19(26)22(15)11-4-5-12(20)10(3)7-11/h4-5,7-9,23-25H,6H2,1-3H3
InChIKey	InChI	1.06	FZPIZTYHLRGZPR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CC1=Nc2cc(O)c(O)c(O)c2C(=O)N1c3ccc(F)c(C)c3
SMILES	CACTVS	3.385	CC(C)CC1=Nc2cc(O)c(O)c(O)c2C(=O)N1c3ccc(F)c(C)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1F)N2C(=Nc3cc(c(c(c3C2=O)O)O)O)CC(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1F)N2C(=Nc3cc(c(c(c3C2=O)O)O)O)CC(C)C

223532

數據於2024-08-07公開中

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