種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(N1CCC(NS(=O)(=O)C)C1C(C=O)CC)C(NC(=O)OC(C)(C)C)C(C)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](C=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N[S](C)(=O)=O |
SMILES | CACTVS | 3.341 | CC[CH](C=O)[CH]1[CH](CCN1C(=O)[CH](NC(=O)OC(C)(C)C)C(C)C)N[S](C)(=O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](C=O)[C@@H]1[C@H](CCN1C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)NS(=O)(=O)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C=O)C1C(CCN1C(=O)C(C(C)C)NC(=O)OC(C)(C)C)NS(=O)(=O)C |
InChI | InChI | 1.03 | InChI=1S/C19H35N3O6S/c1-8-13(11-23)16-14(21-29(7,26)27)9-10-22(16)17(24)15(12(2)3)20-18(25)28-19(4,5)6/h11-16,21H,8-10H2,1-7H3,(H,20,25)/t13-,14+,15+,16-/m1/s1 |
InChIKey | InChI | 1.03 | NOWIRVOXJOWTSQ-FXUDXRNXSA-N |