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概要配置情報関連するPDBエントリー

3NE

概要
表記:4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
組成式:C14 H7 F6 N3 O
電荷:0
化学式量:347.215 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.014-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
OpenEye OEToolkits1.7.04-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydropyrazolo[3,4-b]pyridin-6-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
SMILESACDLabs12.01FC(F)(F)c3cccc(c2nnc1NC(=O)C=C(c12)C(F)(F)F)c3
SMILES_CANONICALCACTVS3.370FC(F)(F)c1cccc(c1)c2n[nH]c3NC(=O)C=C(c23)C(F)(F)F
SMILESCACTVS3.370FC(F)(F)c1cccc(c1)c2n[nH]c3NC(=O)C=C(c23)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.7.0c1cc(cc(c1)C(F)(F)F)c2c3c([nH]n2)NC(=O)C=C3C(F)(F)F
SMILESOpenEye OEToolkits1.7.0c1cc(cc(c1)C(F)(F)F)c2c3c([nH]n2)NC(=O)C=C3C(F)(F)F
InChIInChI1.03InChI=1S/C14H7F6N3O/c15-13(16,17)7-3-1-2-6(4-7)11-10-8(14(18,19)20)5-9(24)21-12(10)23-22-11/h1-5H,(H2,21,22,23,24)
InChIKeyInChI1.03YEINPIKXEQEWSU-UHFFFAOYSA-N

221051

件を2024-06-12に公開中

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