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概要配置情報関連するPDBエントリー

935

概要
表記:(E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine
組成式:C21 H25 F3 N4 O
電荷:0
化学式量:406.445 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(E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine
OpenEye OEToolkits1.7.0[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridin-2-yl]methanimine

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)c3cc(c1nc(C=[N@H])ccc1)ccc3OCCCN2CCN(CC2)C
SMILES_CANONICALCACTVS3.370CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cccc(C=N)n3)CC1
SMILESCACTVS3.370CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cccc(C=N)n3)CC1
SMILES_CANONICALOpenEye OEToolkits1.7.0[H]/N=C/c1cccc(n1)c2ccc(c(c2)C(F)(F)F)OCCCN3CCN(CC3)C
SMILESOpenEye OEToolkits1.7.0CN1CCN(CC1)CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C=N
InChIInChI1.03InChI=1S/C21H25F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14-15,25H,3,8-13H2,1H3/b25-15+
InChIKeyInChI1.03BNDJQLLXZUKTHM-MFKUBSTISA-N

227344

件を2024-11-13に公開中

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