種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc1cc(ccc1)CNC(Cc2ccccc2)C(O)CNS(=O)(=O)c3c(cc(OC)c(c3C)C)C |
SMILES_CANONICAL | CACTVS | 3.341 | COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)NCc3cccc(Cl)c3 |
SMILES | CACTVS | 3.341 | COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[CH](O)[CH](Cc2ccccc2)NCc3cccc(Cl)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc(c(c(c1S(=O)(=O)NC[C@H]([C@H](Cc2ccccc2)NCc3cccc(c3)Cl)O)C)C)OC |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc(c(c(c1S(=O)(=O)NCC(C(Cc2ccccc2)NCc3cccc(c3)Cl)O)C)C)OC |
InChI | InChI | 1.03 | InChI=1S/C27H33ClN2O4S/c1-18-13-26(34-4)19(2)20(3)27(18)35(32,33)30-17-25(31)24(15-21-9-6-5-7-10-21)29-16-22-11-8-12-23(28)14-22/h5-14,24-25,29-31H,15-17H2,1-4H3/t24-,25+/m0/s1 |
InChIKey | InChI | 1.03 | NMWFFNHLGKDPOV-LOSJGSFVSA-N |