| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C3O[Fe]5124O/C(=C)N(O1)CCCNC(=O)CC3(O2)CC(=O)NCCCN(O4)C(\O5)=C |
| InChI | InChI | 1.03 | InChI=1S/C16H25N4O9.Fe/c1-11(21)19(28)7-3-5-17-13(23)9-16(27,15(25)26)10-14(24)18-6-4-8-20(29)12(2)22;/h21-22H,1-10H2,(H,17,23)(H,18,24)(H,25,26);/q-3;+6/p-3 |
| InChIKey | InChI | 1.03 | KGGQZTFRTARRPX-UHFFFAOYSA-K |
| SMILES_CANONICAL | CACTVS | 3.370 | C=C1O[Fe]2345O[N@@]1CCCNC(=O)CC(CC(=O)NCCC[N@@](O2)C(=C)O3)(O4)C(=O)O5 |
| SMILES | CACTVS | 3.370 | C=C1O[Fe]2345O[N]1CCCNC(=O)CC(CC(=O)NCCC[N](O2)C(=C)O3)(O4)C(=O)O5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C=C1N2CCCNC(=O)CC34CC(=O)NCCCN5C(=C)O[Fe](O1)(O3)(O2)(O5)OC4=O |
| SMILES | OpenEye OEToolkits | 1.7.2 | C=C1N2CCCNC(=O)CC34CC(=O)NCCCN5C(=C)O[Fe](O1)(O3)(O2)(O5)OC4=O |
