Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O5CCN(C3C4OCC(C(NCc1cc2c(nc1)cccc2)C3O)O4)CC5 |
InChI | InChI | 1.03 | InChI=1S/C20H25N3O4/c24-19-17(22-11-13-9-14-3-1-2-4-15(14)21-10-13)16-12-26-20(27-16)18(19)23-5-7-25-8-6-23/h1-4,9-10,16-20,22,24H,5-8,11-12H2/t16-,17-,18-,19+,20-/m1/s1 |
InChIKey | InChI | 1.03 | BOMGHVJKULNWEW-LTFPLMDUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1[C@H](NCc2cnc3ccccc3c2)[C@H]4CO[C@H](O4)[C@@H]1N5CCOCC5 |
SMILES | CACTVS | 3.385 | O[CH]1[CH](NCc2cnc3ccccc3c2)[CH]4CO[CH](O4)[CH]1N5CCOCC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)cc(cn2)CN[C@@H]3[C@H]4CO[C@H](O4)[C@@H]([C@H]3O)N5CCOCC5 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)cc(cn2)CNC3C4COC(O4)C(C3O)N5CCOCC5 |