Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | n2nn(c1ccccc1)cc2C3NC(C)C(O)C3O |
InChI | InChI | 1.03 | InChI=1S/C13H16N4O2/c1-8-12(18)13(19)11(14-8)10-7-17(16-15-10)9-5-3-2-4-6-9/h2-8,11-14,18-19H,1H3/t8-,11-,12+,13-/m0/s1 |
InChIKey | InChI | 1.03 | HPPFSIKUULBMIZ-KNDHEWATSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2cn(nn2)c3ccccc3 |
SMILES | CACTVS | 3.385 | C[CH]1N[CH]([CH](O)[CH]1O)c2cn(nn2)c3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H]1[C@H]([C@H]([C@@H](N1)c2cn(nn2)c3ccccc3)O)O |
SMILES | OpenEye OEToolkits | 1.9.2 | CC1C(C(C(N1)c2cn(nn2)c3ccccc3)O)O |