Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | OC2C(NCc1ccccc1O)C=CC(O)C2O |
SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1C=C[C@@H](NCc2ccccc2O)[C@H](O)[C@H]1O |
SMILES | CACTVS | 3.341 | O[CH]1C=C[CH](NCc2ccccc2O)[CH](O)[CH]1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)CN[C@@H]2C=C[C@H]([C@@H]([C@H]2O)O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)CNC2C=CC(C(C2O)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C13H17NO4/c15-10-4-2-1-3-8(10)7-14-9-5-6-11(16)13(18)12(9)17/h1-6,9,11-18H,7H2/t9-,11-,12+,13+/m1/s1 |
InChIKey | InChI | 1.03 | IXUCFEUMPUFAGK-XEZLXBQYSA-N |