Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C26H17NO8/c28-19-9-7-16(11-18(19)25(32)33)27-21(14-6-8-17-15(10-14)12-35-26(17)34)20(23(30)24(27)31)22(29)13-4-2-1-3-5-13/h1-11,21,28,30H,12H2,(H,32,33)/t21-/m1/s1 |
InChIKey | InChI | 1.06 | KRAIUTVUTRGUAY-OAQYLSRUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cc(ccc1O)N2[C@H](c3ccc4C(=O)OCc4c3)C(=C(O)C2=O)C(=O)c5ccccc5 |
SMILES | CACTVS | 3.385 | OC(=O)c1cc(ccc1O)N2[CH](c3ccc4C(=O)OCc4c3)C(=C(O)C2=O)C(=O)c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc4c(c3)COC4=O)c5ccc(c(c5)C(=O)O)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc4c(c3)COC4=O)c5ccc(c(c5)C(=O)O)O)O |