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Summary Geometry Related PDB entries

YCR

Summary

Name:	3-(5-chloranylpyridin-3-yl)-6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-quinazoline-2,4-dione
Formula:	C21 H18 Cl N5 O4
Formal charge:	0
Formula weight:	439.852 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-(5-chloranylpyridin-3-yl)-6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-quinazoline-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H18ClN5O4/c1-10-14(18(28)17-11(2)24-26(4)19(17)29)5-6-15-16(10)20(30)27(21(31)25(15)3)13-7-12(22)8-23-9-13/h5-9,29H,1-4H3
InChIKey	InChI	1.06	ZDFUPKNNXCMBBV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(C)c(c1O)C(=O)c2ccc3N(C)C(=O)N(c4cncc(Cl)c4)C(=O)c3c2C
SMILES	CACTVS	3.385	Cn1nc(C)c(c1O)C(=O)c2ccc3N(C)C(=O)N(c4cncc(Cl)c4)C(=O)c3c2C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(C(=O)N2C)c3cc(cnc3)Cl)C(=O)c4c(nn(c4O)C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(C(=O)N2C)c3cc(cnc3)Cl)C(=O)c4c(nn(c4O)C)C

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