種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c5c(Cl)cc4CCC2(COc1ccc(cc1N(C2)CC3CCC3)C(O)=O)c4c5 |
InChI | InChI | 1.03 | InChI=1S/C23H24ClNO3/c24-18-5-6-19-16(10-18)8-9-23(19)13-25(12-15-2-1-3-15)20-11-17(22(26)27)4-7-21(20)28-14-23/h4-7,10-11,15H,1-3,8-9,12-14H2,(H,26,27)/t23-/m0/s1 |
InChIKey | InChI | 1.03 | YLXRDIJLTBHLLJ-QHCPKHFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc2OC[C@]3(CCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1 |
SMILES | CACTVS | 3.385 | OC(=O)c1ccc2OC[C]3(CCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C(=O)O)N(C[C@@]3(CCc4c3ccc(c4)Cl)CO2)CC5CCC5 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C(=O)O)N(CC3(CCc4c3ccc(c4)Cl)CO2)CC5CCC5 |