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27F

Summary
Name:4-(4-OXO-1,4-DIHYDROQUINAZOLIN-2-YL)BENZONITRILE
Formula:C15 H9 N3 O
Formal charge:0
Formula weight:247.251 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-(4-oxo-3,4-dihydroquinazolin-2-yl)benzonitrile
OpenEye OEToolkits1.9.24-(4-oxidanylidene-3H-quinazolin-2-yl)benzenecarbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#Cc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
InChIInChI1.03InChI=1S/C15H9N3O/c16-9-10-5-7-11(8-6-10)14-17-13-4-2-1-3-12(13)15(19)18-14/h1-8H,(H,17,18,19)
InChIKeyInChI1.03KINPFEIFSJMYNL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O=C1NC(=Nc2ccccc12)c3ccc(cc3)C#N
SMILESCACTVS3.385O=C1NC(=Nc2ccccc12)c3ccc(cc3)C#N
SMILES_CANONICALOpenEye OEToolkits1.9.2c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C#N
SMILESOpenEye OEToolkits1.9.2c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C#N

221051

PDB entries from 2024-06-12

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