種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1cc([N+]([O-])=O)ccc1C(O)C(NC(C(N)CCCCN)=O)CO |
InChI | InChI | 1.03 | InChI=1S/C15H24N4O5/c16-8-2-1-3-12(17)15(22)18-13(9-20)14(21)10-4-6-11(7-5-10)19(23)24/h4-7,12-14,20-21H,1-3,8-9,16-17H2,(H,18,22)/t12-,13+,14+/m0/s1 |
InChIKey | InChI | 1.03 | LSXOPXJWOLKWDK-BFHYXJOUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NCCCC[C@H](N)C(=O)N[C@H](CO)[C@H](O)c1ccc(cc1)[N+]([O-])=O |
SMILES | CACTVS | 3.385 | NCCCC[CH](N)C(=O)N[CH](CO)[CH](O)c1ccc(cc1)[N+]([O-])=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1[C@H]([C@@H](CO)NC(=O)[C@H](CCCCN)N)O)[N+](=O)[O-] |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C(C(CO)NC(=O)C(CCCCN)N)O)[N+](=O)[O-] |