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Summary Geometry Related PDB entries

O76

Summary

Name:	ethyl 5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-4-oxidanylidene-3-phenyl-quinazoline-2-carboxylate
Formula:	C23 H20 N4 O5
Formal charge:	0
Formula weight:	432.429 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	ethyl 5-methyl-6-[(2-methyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-4-oxidanylidene-3-phenyl-quinazoline-2-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H20N4O5/c1-4-32-23(31)20-25-17-11-10-15(19(28)16-12-24-26(3)21(16)29)13(2)18(17)22(30)27(20)14-8-6-5-7-9-14/h5-12,24H,4H2,1-3H3
InChIKey	InChI	1.06	OYVHCUSIQQVQNU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)C1=Nc2ccc(c(C)c2C(=O)N1c3ccccc3)C(=O)C4=CNN(C)C4=O
SMILES	CACTVS	3.385	CCOC(=O)C1=Nc2ccc(c(C)c2C(=O)N1c3ccccc3)C(=O)C4=CNN(C)C4=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOC(=O)C1=Nc2ccc(c(c2C(=O)N1c3ccccc3)C)C(=O)C4=CNN(C4=O)C
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)C1=Nc2ccc(c(c2C(=O)N1c3ccccc3)C)C(=O)C4=CNN(C4=O)C

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