O9U
概要
表記: | 1-[(5-chloro[1,1'-biphenyl]-2-yl)methyl]-4-hydroxy-5,6-dihydropyridin-2(1H)-one |
組成式: | C18 H16 Cl N O2 |
電荷: | 0 |
化学式量: | 313.778 Da |
分子種別: | non-polymer |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | 1-[(5-chloro[1,1'-biphenyl]-2-yl)methyl]-4-hydroxy-5,6-dihydropyridin-2(1H)-one |
OpenEye OEToolkits | 2.0.7 | 1-[(4-chloranyl-2-phenyl-phenyl)methyl]-4-oxidanyl-2,3-dihydropyridin-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 |
SMILES | ACDLabs | 12.01 | Clc1ccc(CN2CCC(O)=CC2=O)c(c1)c1ccccc1 |
InChI | InChI | 1.06 | InChI=1S/C18H16ClNO2/c19-15-7-6-14(12-20-9-8-16(21)11-18(20)22)17(10-15)13-4-2-1-3-5-13/h1-7,10-11,21H,8-9,12H2 |
InChIKey | InChI | 1.06 | KDZNNGBVIZWMEE-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC1=CC(=O)N(CC1)Cc2ccc(Cl)cc2c3ccccc3 |
SMILES | CACTVS | 3.385 | OC1=CC(=O)N(CC1)Cc2ccc(Cl)cc2c3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2cc(ccc2CN3CCC(=CC3=O)O)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2cc(ccc2CN3CCC(=CC3=O)O)Cl |