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概要配置情報関連するPDBエントリー

1NF

概要
表記:N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE
組成式:C19 H19 F4 N3 O
電荷:0
化学式量:381.367 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.011-{2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzyl}pyrrolidin-2-one
OpenEye OEToolkits1.6.11-[[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]pyrrolidin-2-one

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=C1N(CCC1)Cc2ccc(cc2F)n3nc(c4c3CCCC4)C(F)(F)F
SMILES_CANONICALCACTVS3.352Fc1cc(ccc1CN2CCCC2=O)n3nc(c4CCCCc34)C(F)(F)F
SMILESCACTVS3.352Fc1cc(ccc1CN2CCCC2=O)n3nc(c4CCCCc34)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.6.1c1cc(c(cc1n2c3c(c(n2)C(F)(F)F)CCCC3)F)CN4CCCC4=O
SMILESOpenEye OEToolkits1.6.1c1cc(c(cc1n2c3c(c(n2)C(F)(F)F)CCCC3)F)CN4CCCC4=O
InChIInChI1.03InChI=1S/C19H19F4N3O/c20-15-10-13(8-7-12(15)11-25-9-3-6-17(25)27)26-16-5-2-1-4-14(16)18(24-26)19(21,22)23/h7-8,10H,1-6,9,11H2
InChIKeyInChI1.03FMFRNCRYWTXTOL-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

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