種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(NCc1ccc(S(=O)(=O)C)cc1)c4sc5C2(CCN(CC2)Cc3ccccc3Cl)OCCc5c4 |
InChI | InChI | 1.03 | InChI=1S/C27H29ClN2O4S2/c1-36(32,33)22-8-6-19(7-9-22)17-29-26(31)24-16-20-10-15-34-27(25(20)35-24)11-13-30(14-12-27)18-21-4-2-3-5-23(21)28/h2-9,16H,10-15,17-18H2,1H3,(H,29,31) |
InChIKey | InChI | 1.03 | FADIARAUFGUAAD-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)c1ccc(CNC(=O)c2sc3c(CCOC34CCN(CC4)Cc5ccccc5Cl)c2)cc1 |
SMILES | CACTVS | 3.385 | C[S](=O)(=O)c1ccc(CNC(=O)c2sc3c(CCOC34CCN(CC4)Cc5ccccc5Cl)c2)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)c1ccc(cc1)CNC(=O)c2cc3c(s2)C4(CCN(CC4)Cc5ccccc5Cl)OCC3 |
SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)c1ccc(cc1)CNC(=O)c2cc3c(s2)C4(CCN(CC4)Cc5ccccc5Cl)OCC3 |