| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.06 | InChI=1S/C16H17N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,17H,6-9H2,1H3,(H-,20,21,22)/p+1/b17-12- |
| InChIKey | InChI | 1.06 | NWLFIBLWZFPHLC-ATVHPVEESA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CSCCC(=N)C1=[N+](CC(O)=O)C(=O)C(=N1)Cc2ccc(O)cc2 |
| SMILES | CACTVS | 3.385 | CSCCC(=N)C1=[N+](CC(O)=O)C(=O)C(=N1)Cc2ccc(O)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | [H]/N=C(/CCSC)\C1=[N+](C(=O)C(=N1)Cc2ccc(cc2)O)CC(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CSCCC(=N)C1=[N+](C(=O)C(=N1)Cc2ccc(cc2)O)CC(=O)O |
