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概要配置情報関連するPDBエントリー

DQD

概要
表記:N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(1-propylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea
組成式:C24 H28 F3 N3 O3
電荷:0
化学式量:463.493 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(1-propylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits2.0.61-(1,3-benzodioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

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)c1cccc(c1)NC(=O)N(C2CCN(CC2)CCC)Cc3ccc4c(c3)OCO4
InChIInChI1.03InChI=1S/C24H28F3N3O3/c1-2-10-29-11-8-20(9-12-29)30(15-17-6-7-21-22(13-17)33-16-32-21)23(31)28-19-5-3-4-18(14-19)24(25,26)27/h3-7,13-14,20H,2,8-12,15-16H2,1H3,(H,28,31)
InChIKeyInChI1.03PLBHVOJLFQGHAQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCN1CCC(CC1)N(Cc2ccc3OCOc3c2)C(=O)Nc4cccc(c4)C(F)(F)F
SMILESCACTVS3.385CCCN1CCC(CC1)N(Cc2ccc3OCOc3c2)C(=O)Nc4cccc(c4)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.6CCCN1CCC(CC1)N(Cc2ccc3c(c2)OCO3)C(=O)Nc4cccc(c4)C(F)(F)F
SMILESOpenEye OEToolkits2.0.6CCCN1CCC(CC1)N(Cc2ccc3c(c2)OCO3)C(=O)Nc4cccc(c4)C(F)(F)F

222415

件を2024-07-10に公開中

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