| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(N1C(C(O)=[N@H])CCC1)C3N(C(=O)CCCc2ccccc2)CC(/N=[N+]=[N@H])C3 |
| InChI | InChI | 1.03 | InChI=1S/C20H26N6O3/c21-19(28)16-9-5-11-25(16)20(29)17-12-15(23-24-22)13-26(17)18(27)10-4-8-14-6-2-1-3-7-14/h1-3,6-7,15-17,22H,4-5,8-13H2,(H-,21,28)/p+1/t15-,16-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | MSQNNNMEZVPGEM-ULQDDVLXSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=N)[C@@H]1CCCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)CCCc3ccccc3)N=[N+]=N |
| SMILES | CACTVS | 3.385 | OC(=N)[CH]1CCCN1C(=O)[CH]2C[CH](CN2C(=O)CCCc3ccccc3)N=[N+]=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | [H]/N=C(/[C@@H]1CCCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)CCCc3ccccc3)N=[N+]=N)\O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CCCC(=O)N2CC(CC2C(=O)N3CCCC3C(=N)O)N=[N+]=N |
