| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1 |
| InChIKey | InChI | 1.03 | MRWFZSLZNUJVQW-DEOSSOPVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2c3ccc(SC)cc3)cc1)C(O)=O |
| SMILES | CACTVS | 3.385 | CCO[CH](Cc1ccc(OCCn2c(C)ccc2c3ccc(SC)cc3)cc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCO[C@@H](Cc1ccc(cc1)OCCn2c(ccc2c3ccc(cc3)SC)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(Cc1ccc(cc1)OCCn2c(ccc2c3ccc(cc3)SC)C)C(=O)O |
