種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(O)C(OCC)Cc3c(cc(OCc1nc(sc1)c2ccc(Cl)cc2)cc3)C |
SMILES_CANONICAL | CACTVS | 3.341 | CCO[C@@H](Cc1ccc(OCc2csc(n2)c3ccc(Cl)cc3)cc1C)C(O)=O |
SMILES | CACTVS | 3.341 | CCO[CH](Cc1ccc(OCc2csc(n2)c3ccc(Cl)cc3)cc1C)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCO[C@@H](Cc1ccc(cc1C)OCc2csc(n2)c3ccc(cc3)Cl)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CCOC(Cc1ccc(cc1C)OCc2csc(n2)c3ccc(cc3)Cl)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C22H22ClNO4S/c1-3-27-20(22(25)26)11-16-6-9-19(10-14(16)2)28-12-18-13-29-21(24-18)15-4-7-17(23)8-5-15/h4-10,13,20H,3,11-12H2,1-2H3,(H,25,26)/t20-/m0/s1 |
InChIKey | InChI | 1.03 | OTUKSARQRIIQDU-FQEVSTJZSA-N |