| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O(c1ccc(cc1OC)CCNCC(O)c2ccc(O)c(O)c2)CCS |
| InChI | InChI | 1.03 | InChI=1S/C19H25NO5S/c1-24-19-10-13(2-5-18(19)25-8-9-26)6-7-20-12-17(23)14-3-4-15(21)16(22)11-14/h2-5,10-11,17,20-23,26H,6-9,12H2,1H3/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | ABMSPPLJHILUDP-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)ccc1OCCS |
| SMILES | CACTVS | 3.385 | COc1cc(CCNC[CH](O)c2ccc(O)c(O)c2)ccc1OCCS |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1cc(ccc1OCCS)CCNC[C@@H](c2ccc(c(c2)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1cc(ccc1OCCS)CCNCC(c2ccc(c(c2)O)O)O |
