| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C22H22N4O5/c1-24-18(11-15-13-23-16-9-6-10-17(19(15)16)26(30)31)20(27)25(2)22(29,21(24)28)12-14-7-4-3-5-8-14/h3-10,13,18,23,29H,11-12H2,1-2H3/t18-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | PCCPGPMTZJOQFC-PGRDOPGGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1[C@@H](Cc2c[nH]c3cccc(c23)[N+]([O-])=O)C(=O)N(C)[C@@](O)(Cc4ccccc4)C1=O |
| SMILES | CACTVS | 3.385 | CN1[CH](Cc2c[nH]c3cccc(c23)[N+]([O-])=O)C(=O)N(C)[C](O)(Cc4ccccc4)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1[C@H](C(=O)N([C@](C1=O)(Cc2ccccc2)O)C)Cc3c[nH]c4c3c(ccc4)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1C(C(=O)N(C(C1=O)(Cc2ccccc2)O)C)Cc3c[nH]c4c3c(ccc4)[N+](=O)[O-] |
