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概要配置情報関連するPDBエントリー

WHQ

概要
表記:(4P)-4-[5-(2-chloro-6-fluoroanilino)-6-(methoxymethyl)-1H-indazol-1-yl]-N-methylthiophene-2-carboxamide
組成式:C21 H18 Cl F N4 O2 S
電荷:0
化学式量:444.91 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(4P)-4-[5-(2-chloro-6-fluoroanilino)-6-(methoxymethyl)-1H-indazol-1-yl]-N-methylthiophene-2-carboxamide
OpenEye OEToolkits2.0.74-[5-[(2-chloranyl-6-fluoranyl-phenyl)amino]-6-(methoxymethyl)indazol-1-yl]-~{N}-methyl-thiophene-2-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Fc1cccc(Cl)c1Nc1cc2cnn(c3cc(sc3)C(=O)NC)c2cc1COC
InChIInChI1.06InChI=1S/C21H18ClFN4O2S/c1-24-21(28)19-8-14(11-30-19)27-18-7-13(10-29-2)17(6-12(18)9-25-27)26-20-15(22)4-3-5-16(20)23/h3-9,11,26H,10H2,1-2H3,(H,24,28)
InChIKeyInChI1.06XALTXWZZGJPUEJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)c1scc(c1)n2ncc3cc(Nc4c(F)cccc4Cl)c(COC)cc23
SMILESCACTVS3.385CNC(=O)c1scc(c1)n2ncc3cc(Nc4c(F)cccc4Cl)c(COC)cc23
SMILES_CANONICALOpenEye OEToolkits2.0.7CNC(=O)c1cc(cs1)n2c3cc(c(cc3cn2)Nc4c(cccc4Cl)F)COC
SMILESOpenEye OEToolkits2.0.7CNC(=O)c1cc(cs1)n2c3cc(c(cc3cn2)Nc4c(cccc4Cl)F)COC

227344

件を2024-11-13に公開中

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