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KN3

概要
表記:4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
組成式:C19 H17 F3 N2 O2
電荷:0
化学式量:362.346 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-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
OpenEye OEToolkits1.7.04-[1-(3-methylbut-2-enyl)-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol

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)c1cccc2c1n(nc2c3ccc(O)cc3O)C/C=C(/C)C
SMILES_CANONICALCACTVS3.370CC(C)=CCn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F
SMILESCACTVS3.370CC(C)=CCn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.7.0CC(=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O)C
SMILESOpenEye OEToolkits1.7.0CC(=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O)C
InChIInChI1.03InChI=1S/C19H17F3N2O2/c1-11(2)8-9-24-18-14(4-3-5-15(18)19(20,21)22)17(23-24)13-7-6-12(25)10-16(13)26/h3-8,10,25-26H,9H2,1-2H3
InChIKeyInChI1.03DFKXJYQQWHKKOK-UHFFFAOYSA-N

221051

件を2024-06-12に公開中

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