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37V

概要
表記:{2-[(1,3-benzothiazol-2-ylmethyl)carbamoyl]-5-fluorophenoxy}acetic acid
組成式:C17 H13 F N2 O4 S
電荷:0
化学式量:360.36 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01{2-[(1,3-benzothiazol-2-ylmethyl)carbamoyl]-5-fluorophenoxy}acetic acid
OpenEye OEToolkits1.7.62-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-5-fluoranyl-phenoxy]ethanoic 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
SMILESACDLabs12.01O=C(O)COc1cc(F)ccc1C(=O)NCc2nc3ccccc3s2
InChIInChI1.03InChI=1S/C17H13FN2O4S/c18-10-5-6-11(13(7-10)24-9-16(21)22)17(23)19-8-15-20-12-3-1-2-4-14(12)25-15/h1-7H,8-9H2,(H,19,23)(H,21,22)
InChIKeyInChI1.03XHXQDRCYBSVXOU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)COc1cc(F)ccc1C(=O)NCc2sc3ccccc3n2
SMILESCACTVS3.385OC(=O)COc1cc(F)ccc1C(=O)NCc2sc3ccccc3n2
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc2c(c1)nc(s2)CNC(=O)c3ccc(cc3OCC(=O)O)F
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)nc(s2)CNC(=O)c3ccc(cc3OCC(=O)O)F

224931

件を2024-09-11に公開中

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