種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 |
InChIKey | InChI | 1.06 | HSUGRBWQSSZJOP-RTWAWAEBSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O |
SMILES | CACTVS | 3.385 | COc1ccc(cc1)[CH]2Sc3ccccc3N(CCN(C)C)C(=O)[CH]2OC(C)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)O[C@@H]1[C@@H](Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC |