| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | c3(c([N+]([O-])=O)ccc(C(OP(N1CC1)(N2CC2)=O)C)c3)Oc4cc(C(=O)N(C)C)ccc4 |
| InChI | InChI | 1.03 | InChI=1S/C21H25N4O6P/c1-15(31-32(29,23-9-10-23)24-11-12-24)16-7-8-19(25(27)28)20(14-16)30-18-6-4-5-17(13-18)21(26)22(2)3/h4-8,13-15H,9-12H2,1-3H3/t15-/m1/s1 |
| InChIKey | InChI | 1.03 | NWGZZGNICQFUHV-OAHLLOKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O[P](=O)(N1CC1)N2CC2)c3ccc(c(Oc4cccc(c4)C(=O)N(C)C)c3)[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | C[CH](O[P](=O)(N1CC1)N2CC2)c3ccc(c(Oc4cccc(c4)C(=O)N(C)C)c3)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@H](c1ccc(c(c1)Oc2cccc(c2)C(=O)N(C)C)[N+](=O)[O-])OP(=O)(N3CC3)N4CC4 |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(c1ccc(c(c1)Oc2cccc(c2)C(=O)N(C)C)[N+](=O)[O-])OP(=O)(N3CC3)N4CC4 |
