Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1c(ccc(c1)F)c2cn(nn2)CC3C(O)C(C(C(O3)CO)O)n4cc(nn4)c5ccccc5 |
InChI | InChI | 1.03 | InChI=1S/C23H23FN6O4/c24-16-8-6-15(7-9-16)17-10-29(27-25-17)12-19-22(32)21(23(33)20(13-31)34-19)30-11-18(26-28-30)14-4-2-1-3-5-14/h1-11,19-23,31-33H,12-13H2/t19-,20+,21+,22-,23-/m0/s1 |
InChIKey | InChI | 1.03 | SRBNPRKOXDJHBB-NQQQLTFYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](Cn2cc(nn2)c3ccc(F)cc3)[C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5ccccc5 |
SMILES | CACTVS | 3.385 | OC[CH]1O[CH](Cn2cc(nn2)c3ccc(F)cc3)[CH](O)[CH]([CH]1O)n4cc(nn4)c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2cn(nn2)[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)Cn4cc(nn4)c5ccc(cc5)F)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2cn(nn2)C3C(C(OC(C3O)CO)Cn4cc(nn4)c5ccc(cc5)F)O |