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Summary Geometry Related PDB entries

O36

Summary

Name:	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-prop-2-ynyl-quinazoline-2,4-dione
Formula:	C20 H18 N2 O5
Formal charge:	0
Formula weight:	366.367 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-prop-2-ynyl-quinazoline-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H18N2O5/c1-4-10-22-19(26)16-11(2)12(8-9-13(16)21(3)20(22)27)18(25)17-14(23)6-5-7-15(17)24/h1,8-9,23H,5-7,10H2,2-3H3
InChIKey	InChI	1.06	ZSZZPZXYAPTIMN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(CC#C)C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O
SMILES	CACTVS	3.385	CN1C(=O)N(CC#C)C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC#C)C(=O)C3=C(CCCC3=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC#C)C(=O)C3=C(CCCC3=O)O

222415

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