| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)=C\c2ccc(/N=[N+]=[N-])cc2 |
| InChI | InChI | 1.03 | InChI=1S/C15H16N6O4/c1-8(22)13(16)14-18-11(15(25)21(14)7-12(23)24)6-9-2-4-10(5-3-9)19-20-17/h2-6,8,13,22H,7,16H2,1H3,(H,23,24)/b11-6-/t8-,13+/m1/s1 |
| InChIKey | InChI | 1.03 | DTMONCBSKCLGRG-NGDPAIJVSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(cc2)N=[N+]=[N-])C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.370 | C[CH](O)[CH](N)C1=NC(=Cc2ccc(cc2)N=[N+]=[N-])C(=O)N1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C1=N/C(=C\c2ccc(cc2)N=[N+]=[N-])/C(=O)N1CC(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(C1=NC(=Cc2ccc(cc2)N=[N+]=[N-])C(=O)N1CC(=O)O)N)O |
