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Q9R

概要
表記:5-(3-chloranyl-4-fluoranyl-phenyl)-2-oxidanyl-3-[(4-phenylphenyl)sulfonylamino]benzoic acid
組成式:C25 H17 Cl F N O5 S
電荷:0
化学式量:497.923 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.75-(3-chloranyl-4-fluoranyl-phenyl)-2-oxidanyl-3-[(4-phenylphenyl)sulfonylamino]benzoic acid

化合物記述子(線形表記)

種別プログラムバージョン表記
InChIInChI1.06InChI=1S/C25H17ClFNO5S/c26-21-13-17(8-11-22(21)27)18-12-20(25(30)31)24(29)23(14-18)28-34(32,33)19-9-6-16(7-10-19)15-4-2-1-3-5-15/h1-14,28-29H,(H,30,31)
InChIKeyInChI1.06RNWNKFVHTIUWBB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1cc(cc(N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c1O)c4ccc(F)c(Cl)c4
SMILESCACTVS3.385OC(=O)c1cc(cc(N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c1O)c4ccc(F)c(Cl)c4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)c2ccc(cc2)S(=O)(=O)Nc3cc(cc(c3O)C(=O)O)c4ccc(c(c4)Cl)F
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)c2ccc(cc2)S(=O)(=O)Nc3cc(cc(c3O)C(=O)O)c4ccc(c(c4)Cl)F

224931

件を2024-09-11に公開中

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