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QLN

Summary
Name:3-[2-[(~{E})-2-(4-ethynylphenyl)ethenyl]-4-oxidanylidene-quinazolin-3-yl]benzoic acid
Formula:C25 H16 N2 O3
Formal charge:0
Formula weight:392.406 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.63-[2-[(~{E})-2-(4-ethynylphenyl)ethenyl]-4-oxidanylidene-quinazolin-3-yl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C25H16N2O3/c1-2-17-10-12-18(13-11-17)14-15-23-26-22-9-4-3-8-21(22)24(28)27(23)20-7-5-6-19(16-20)25(29)30/h1,3-16H,(H,29,30)/b15-14+
InChIKeyInChI1.03WFDJIIYWQKNANN-CCEZHUSRSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2\C=C\c4ccc(cc4)C#C
SMILESCACTVS3.385OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2C=Cc4ccc(cc4)C#C
SMILES_CANONICALOpenEye OEToolkits2.0.6C#Cc1ccc(cc1)/C=C/C2=Nc3ccccc3C(=O)N2c4cccc(c4)C(=O)O
SMILESOpenEye OEToolkits2.0.6C#Cc1ccc(cc1)C=CC2=Nc3ccccc3C(=O)N2c4cccc(c4)C(=O)O

219140

数据于2024-05-01公开中

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