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K58

Summary
Name:4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
Formula:C20 H19 N3 O3
Formal charge:0
Formula weight:349.383 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.74-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H19N3O3/c1-13(14-8-10-16(11-9-14)20(25)26)21-19(24)18-12-17(22-23(18)2)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,21,24)(H,25,26)/t13-/m1/s1
InChIKeyInChI1.03ONVWOXXFKHGWTI-CYBMUJFWSA-N
SMILES_CANONICALCACTVS3.385C[C@@H](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)C(O)=O
SMILESCACTVS3.385C[CH](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@H](c1ccc(cc1)C(=O)O)NC(=O)c2cc(nn2C)c3ccccc3
SMILESOpenEye OEToolkits2.0.7CC(c1ccc(cc1)C(=O)O)NC(=O)c2cc(nn2C)c3ccccc3

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数据于2024-07-17公开中

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