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Summary Geometry Related PDB entries

GEU

Summary

Name:	3-(3-chlorophenyl)-6-[(2,5-dimethyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-1,5-dimethyl-quinazoline-2,4-dione
Formula:	C22 H19 Cl N4 O4
Formal charge:	0
Formula weight:	438.864 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-(3-chlorophenyl)-6-[(2,5-dimethyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-1,5-dimethyl-quinazoline-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H19ClN4O4/c1-11-15(19(28)18-12(2)24-26(4)20(18)29)8-9-16-17(11)21(30)27(22(31)25(16)3)14-7-5-6-13(23)10-14/h5-10,24H,1-4H3
InChIKey	InChI	1.03	HYQZCGAYFSXSBE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1NC(=C(C1=O)C(=O)c2ccc3N(C)C(=O)N(C(=O)c3c2C)c4cccc(Cl)c4)C
SMILES	CACTVS	3.385	CN1NC(=C(C1=O)C(=O)c2ccc3N(C)C(=O)N(C(=O)c3c2C)c4cccc(Cl)c4)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(C(=O)N2C)c3cccc(c3)Cl)C(=O)C4=C(NN(C4=O)C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(C(=O)N2C)c3cccc(c3)Cl)C(=O)C4=C(NN(C4=O)C)C

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건을2024-07-24부터공개중

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