Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CC(=O)NC1C(O)C(O)C(CO)OC1OCC=1CC(=O)[n+]2ccccc2N=1 |
InChI | InChI | 1.06 | InChI=1S/C17H21N3O7/c1-9(22)18-14-16(25)15(24)11(7-21)27-17(14)26-8-10-6-13(23)20-5-3-2-4-12(20)19-10/h2-5,11,14-17,21,24-25H,6-8H2,1H3/p+1/t11-,14-,15-,16-,17-/m1/s1 |
InChIKey | InChI | 1.06 | IMUQPAHFXRVTMB-JSPVNYKOSA-O |
SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCC2=Nc3cccc[n+]3C(=O)C2 |
SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OCC2=Nc3cccc[n+]3C(=O)C2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC2=Nc3cccc[n+]3C(=O)C2)CO)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC1C(C(C(OC1OCC2=Nc3cccc[n+]3C(=O)C2)CO)O)O |