| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C22H22N4O4/c1-24-18(11-14-7-4-3-5-8-14)21(27)25(2)19(22(24)28)12-15-13-23-16-9-6-10-17(20(15)16)26(29)30/h3-10,13,18-19,23H,11-12H2,1-2H3/t18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | GJJXGBLNXDIHIQ-OALUTQOASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc3c[nH]c4cccc(c34)[N+]([O-])=O)C1=O |
| SMILES | CACTVS | 3.385 | CN1[CH](Cc2ccccc2)C(=O)N(C)[CH](Cc3c[nH]c4cccc(c34)[N+]([O-])=O)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1[C@H](C(=O)N([C@H](C1=O)Cc2c[nH]c3c2c(ccc3)[N+](=O)[O-])C)Cc4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1C(C(=O)N(C(C1=O)Cc2c[nH]c3c2c(ccc3)[N+](=O)[O-])C)Cc4ccccc4 |
