Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | OCC1C(O)C(O)C(O)CN1CCCCCCNc1ccc(cc1[N+]([O-])=O)c1nc(C)on1 |
InChI | InChI | 1.06 | InChI=1S/C21H31N5O7/c1-13-23-21(24-33-13)14-6-7-15(16(10-14)26(31)32)22-8-4-2-3-5-9-25-11-18(28)20(30)19(29)17(25)12-27/h6-7,10,17-20,22,27-30H,2-5,8-9,11-12H2,1H3/t17-,18+,19-,20-/m1/s1 |
InChIKey | InChI | 1.06 | SXCQSQXLSZADIS-IYWMVGAKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1onc(n1)c2ccc(NCCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c(c2)[N+]([O-])=O |
SMILES | CACTVS | 3.385 | Cc1onc(n1)c2ccc(NCCCCCCN3C[CH](O)[CH](O)[CH](O)[CH]3CO)c(c2)[N+]([O-])=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nc(no1)c2ccc(c(c2)[N+](=O)[O-])NCCCCCCN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nc(no1)c2ccc(c(c2)[N+](=O)[O-])NCCCCCCN3CC(C(C(C3CO)O)O)O |