Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C17H17NO6/c19-8-15-16(20)14(5-6-23-15)24-9-12-4-3-10-1-2-11(17(21)22)7-13(10)18-12/h1-7,14-16,19-20H,8-9H2,(H,21,22)/t14-,15-,16-/m1/s1 |
InChIKey | InChI | 1.03 | ZGVBVJVFIXTFPT-BZUAXINKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1OC=C[C@@H](OCc2ccc3ccc(cc3n2)C(O)=O)[C@H]1O |
SMILES | CACTVS | 3.385 | OC[CH]1OC=C[CH](OCc2ccc3ccc(cc3n2)C(O)=O)[CH]1O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc2c1ccc(n2)CO[C@@H]3C=CO[C@@H]([C@@H]3O)CO)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc2c1ccc(n2)COC3C=COC(C3O)CO)C(=O)O |