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概要配置情報関連するPDBエントリー

LO2

概要
表記:2-{4-[butyl(3-chloro-4,5-dimethoxybenzyl)amino]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol
別名:2-[4-(Butyl{[3-chloro-4,5-bis(methyloxy)phenyl]methyl}amino)phenyl]-1,1,1,3,3,3-hexafluoro-2-propanol
組成式:C22 H24 Cl F6 N O3
電荷:0
化学式量:499.874 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.042-{4-[butyl(3-chloro-4,5-dimethoxybenzyl)amino]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol
OpenEye OEToolkits1.5.02-[4-[butyl-[(3-chloro-4,5-dimethoxy-phenyl)methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoro-propan-2-ol

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04Clc1cc(cc(OC)c1OC)CN(c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)CCCC
SMILES_CANONICALCACTVS3.341CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F
SMILESCACTVS3.341CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCC[N@](Cc1cc(c(c(c1)Cl)OC)OC)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
SMILESOpenEye OEToolkits1.5.0CCCCN(Cc1cc(c(c(c1)Cl)OC)OC)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
InChIInChI1.03InChI=1S/C22H24ClF6NO3/c1-4-5-10-30(13-14-11-17(23)19(33-3)18(12-14)32-2)16-8-6-15(7-9-16)20(31,21(24,25)26)22(27,28)29/h6-9,11-12,31H,4-5,10,13H2,1-3H3
InChIKeyInChI1.03QKFWYOZIIUVZRC-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

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