Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(N1CCOCC1COc1cccc(O)c1C=O)c1cccnc1CCO |
InChI | InChI | 1.03 | InChI=1S/C20H22N2O6/c23-9-6-17-15(3-2-7-21-17)20(26)22-8-10-27-12-14(22)13-28-19-5-1-4-18(25)16(19)11-24/h1-5,7,11,14,23,25H,6,8-10,12-13H2/t14-/m0/s1 |
InChIKey | InChI | 1.03 | NIWBSQAKKNNWBT-AWEZNQCLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OCCc1ncccc1C(=O)N2CCOC[C@H]2COc3cccc(O)c3C=O |
SMILES | CACTVS | 3.385 | OCCc1ncccc1C(=O)N2CCOC[CH]2COc3cccc(O)c3C=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)OC[C@@H]2COCCN2C(=O)c3cccnc3CCO)C=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)OCC2COCCN2C(=O)c3cccnc3CCO)C=O)O |