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概要配置情報関連するPDBエントリー

1NG

概要
表記:1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-( TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE
組成式:C20 H22 F3 N3 O
電荷:0
化学式量:377.403 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-(pyrrolidin-1-yl)-2-{4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]phenyl}ethanone
OpenEye OEToolkits1.6.11-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01FC(F)(F)c1nn(c2c1CCCC2)c3ccc(cc3)CC(=O)N4CCCC4
SMILES_CANONICALCACTVS3.352FC(F)(F)c1nn(c2ccc(CC(=O)N3CCCC3)cc2)c4CCCCc14
SMILESCACTVS3.352FC(F)(F)c1nn(c2ccc(CC(=O)N3CCCC3)cc2)c4CCCCc14
SMILES_CANONICALOpenEye OEToolkits1.6.1c1cc(ccc1CC(=O)N2CCCC2)n3c4c(c(n3)C(F)(F)F)CCCC4
SMILESOpenEye OEToolkits1.6.1c1cc(ccc1CC(=O)N2CCCC2)n3c4c(c(n3)C(F)(F)F)CCCC4
InChIInChI1.03InChI=1S/C20H22F3N3O/c21-20(22,23)19-16-5-1-2-6-17(16)26(24-19)15-9-7-14(8-10-15)13-18(27)25-11-3-4-12-25/h7-10H,1-6,11-13H2
InChIKeyInChI1.03PGXLUSOTMSRODM-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

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