| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | C3(NC(C2N(C(COc1ccccc1)=O)CCC2)=NC(=C3O)C(O)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C17H17N3O6/c21-12(9-26-10-5-2-1-3-6-10)20-8-4-7-11(20)15-18-13(17(24)25)14(22)16(23)19-15/h1-3,5-6,11,22H,4,7-9H2,(H,24,25)(H,18,19,23)/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | IRLMJLDUWBLXBT-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C1=C(O)C(=O)NC(=N1)[C@@H]2CCCN2C(=O)COc3ccccc3 |
| SMILES | CACTVS | 3.385 | OC(=O)C1=C(O)C(=O)NC(=N1)[CH]2CCCN2C(=O)COc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)OCC(=O)N2CCC[C@H]2C3=NC(=C(C(=O)N3)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)OCC(=O)N2CCCC2C3=NC(=C(C(=O)N3)O)C(=O)O |
