種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc4ccccc4SC3=C(O)CC(c2c(Cl)c(NC1CCOCC1)ccc2Cl)CC3=O |
InChI | InChI | 1.03 | InChI=1S/C23H22Cl3NO3S/c24-15-3-1-2-4-20(15)31-23-18(28)11-13(12-19(23)29)21-16(25)5-6-17(22(21)26)27-14-7-9-30-10-8-14/h1-6,13-14,27-28H,7-12H2/t13-/m1/s1 |
InChIKey | InChI | 1.03 | CJPAFXZVJQAZMQ-CYBMUJFWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC1=C(Sc2ccccc2Cl)C(=O)C[C@@H](C1)c3c(Cl)ccc(NC4CCOCC4)c3Cl |
SMILES | CACTVS | 3.385 | OC1=C(Sc2ccccc2Cl)C(=O)C[CH](C1)c3c(Cl)ccc(NC4CCOCC4)c3Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)SC2=C(C[C@H](CC2=O)c3c(ccc(c3Cl)NC4CCOCC4)Cl)O)Cl |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)SC2=C(CC(CC2=O)c3c(ccc(c3Cl)NC4CCOCC4)Cl)O)Cl |