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Summary Geometry Related PDB entries

0O0

Summary

Name:	6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-3-(2-methylphenyl)quinazoline-2,4-dione
Formula:	C23 H22 N4 O4
Formal charge:	0
Formula weight:	418.445 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-1,5-dimethyl-3-(2-methylphenyl)quinazoline-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H22N4O4/c1-12-8-6-7-9-16(12)27-22(30)18-13(2)15(10-11-17(18)25(4)23(27)31)20(28)19-14(3)24-26(5)21(19)29/h6-11,29H,1-5H3
InChIKey	InChI	1.03	YKHYFGVAUPZAFT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(C)c(c1O)C(=O)c2ccc3N(C)C(=O)N(C(=O)c3c2C)c4ccccc4C
SMILES	CACTVS	3.385	Cn1nc(C)c(c1O)C(=O)c2ccc3N(C)C(=O)N(C(=O)c3c2C)c4ccccc4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccccc1N2C(=O)c3c(c(ccc3N(C2=O)C)C(=O)c4c(nn(c4O)C)C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccccc1N2C(=O)c3c(c(ccc3N(C2=O)C)C(=O)c4c(nn(c4O)C)C)C

223532

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