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TQM

概要
表記:{5-(3-fluorophenyl)-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}acetic acid
組成式:C22 H13 F O3 S
電荷:0
化学式量:376.4 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{5-(3-fluorophenyl)-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}acetic acid
OpenEye OEToolkits2.0.72-[5-(3-fluorophenyl)-2-(2-thiophen-2-ylethynyl)-1-benzofuran-3-yl]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
SMILESACDLabs12.01c31cc(ccc1oc(C#Cc2cccs2)c3CC(=O)O)c4cccc(c4)F
InChIInChI1.03InChI=1S/C22H13FO3S/c23-16-4-1-3-14(11-16)15-6-8-20-18(12-15)19(13-22(24)25)21(26-20)9-7-17-5-2-10-27-17/h1-6,8,10-12H,13H2,(H,24,25)
InChIKeyInChI1.03UCTKHHLIAARERD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)Cc1c(oc2ccc(cc12)c3cccc(F)c3)C#Cc4sccc4
SMILESCACTVS3.385OC(=O)Cc1c(oc2ccc(cc12)c3cccc(F)c3)C#Cc4sccc4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)F)c2ccc3c(c2)c(c(o3)C#Cc4cccs4)CC(=O)O
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)F)c2ccc3c(c2)c(c(o3)C#Cc4cccs4)CC(=O)O

223790

件を2024-08-14に公開中

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