Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | OCC1C(O)C(O)C(O)CN1CCCCCCNc1ccc(cc1[N+]([O-])=O)c1nc(on1)C1CCC1 |
InChI | InChI | 1.06 | InChI=1S/C24H35N5O7/c30-14-19-21(32)22(33)20(31)13-28(19)11-4-2-1-3-10-25-17-9-8-16(12-18(17)29(34)35)23-26-24(36-27-23)15-6-5-7-15/h8-9,12,15,19-22,25,30-33H,1-7,10-11,13-14H2/t19-,20+,21-,22-/m1/s1 |
InChIKey | InChI | 1.06 | QTIHMFZOPONAII-CIAFKFPVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)c3noc(n3)C4CCC4 |
SMILES | CACTVS | 3.385 | OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)c3noc(n3)C4CCC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1c2nc(on2)C3CCC3)[N+](=O)[O-])NCCCCCCN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1c2nc(on2)C3CCC3)[N+](=O)[O-])NCCCCCCN4CC(C(C(C4CO)O)O)O |