| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C17H17N3O3S/c21-17(18-14-6-8-15(9-7-14)20(22)23)19-10-11-24-16(12-19)13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,18,21)/t16-/m1/s1 |
| InChIKey | InChI | 1.03 | PNYRURHCCDDZLP-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [O-][N+](=O)c1ccc(NC(=O)N2CCS[C@H](C2)c3ccccc3)cc1 |
| SMILES | CACTVS | 3.385 | [O-][N+](=O)c1ccc(NC(=O)N2CCS[CH](C2)c3ccccc3)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)[C@H]2CN(CCS2)C(=O)Nc3ccc(cc3)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C2CN(CCS2)C(=O)Nc3ccc(cc3)[N+](=O)[O-] |
