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9WQ

Summary
Name:3-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-6-phenoxy-phthalazine-1-carboxylic acid
Formula:C22 H14 Cl2 N2 O4
Formal charge:0
Formula weight:441.264 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.73-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-6-phenoxy-phthalazine-1-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C22H14Cl2N2O4/c23-18-9-6-13(10-19(18)24)12-26-21(27)17-11-15(30-14-4-2-1-3-5-14)7-8-16(17)20(25-26)22(28)29/h1-11H,12H2,(H,28,29)
InChIKeyInChI1.06IQKNCBUBONVBNJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)C1=NN(Cc2ccc(Cl)c(Cl)c2)C(=O)c3cc(Oc4ccccc4)ccc13
SMILESCACTVS3.385OC(=O)C1=NN(Cc2ccc(Cl)c(Cl)c2)C(=O)c3cc(Oc4ccccc4)ccc13
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)Oc2ccc3c(c2)C(=O)N(N=C3C(=O)O)Cc4ccc(c(c4)Cl)Cl
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)Oc2ccc3c(c2)C(=O)N(N=C3C(=O)O)Cc4ccc(c(c4)Cl)Cl

223532

数据于2024-08-07公开中

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