| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | C3(NC(C1CCCN1C(=O)Cc2ccc(Cl)cc2)=NC(=C3O)C(O)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C17H16ClN3O5/c18-10-5-3-9(4-6-10)8-12(22)21-7-1-2-11(21)15-19-13(17(25)26)14(23)16(24)20-15/h3-6,11,23H,1-2,7-8H2,(H,25,26)(H,19,20,24)/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | CQILGBVKKQRECN-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C1=C(O)C(=O)NC(=N1)[C@@H]2CCCN2C(=O)Cc3ccc(Cl)cc3 |
| SMILES | CACTVS | 3.385 | OC(=O)C1=C(O)C(=O)NC(=N1)[CH]2CCCN2C(=O)Cc3ccc(Cl)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CC(=O)N2CCC[C@H]2C3=NC(=C(C(=O)N3)O)C(=O)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CC(=O)N2CCCC2C3=NC(=C(C(=O)N3)O)C(=O)O)Cl |
