Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | n1nn(cc1c3cc2ccccc2cc3)C4OC(C(O)C(O)C4O)CO |
SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2cc(nn2)c3ccc4ccccc4c3 |
SMILES | CACTVS | 3.341 | OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc(nn2)c3ccc4ccccc4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2cc(ccc2c1)c3cn(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2cc(ccc2c1)c3cn(nn3)C4C(C(C(C(O4)CO)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C18H19N3O5/c22-9-14-15(23)16(24)17(25)18(26-14)21-8-13(19-20-21)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,14-18,22-25H,9H2/t14-,15-,16+,17-,18-/m1/s1 |
InChIKey | InChI | 1.03 | BQMXQDYTYFMQSE-UYTYNIKBSA-N |