| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(NCC(C(=O)O)C(C=O)CC)c1ccc([N+]([O-])=O)cc1 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](C=O)[C@@H](CN[S](=O)(=O)c1ccc(cc1)[N+]([O-])=O)C(O)=O |
| SMILES | CACTVS | 3.341 | CC[CH](C=O)[CH](CN[S](=O)(=O)c1ccc(cc1)[N+]([O-])=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](C=O)[C@@H](CNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C=O)C(CNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/t9-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | JPQYVEFTAZEPOD-BXKDBHETSA-N |
