Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(C1OC(C(C(C1O)O)O)Sc2ccccc2)(=O)O |
InChI | InChI | 1.03 | InChI=1S/C12H14O6S/c13-7-8(14)10(11(16)17)18-12(9(7)15)19-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12-/m0/s1 |
InChIKey | InChI | 1.03 | XXJOOMMTHULGSD-LIJGXYGRSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Sc2ccccc2 |
SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)Sc2ccccc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)SC2C(C(C(C(O2)C(=O)O)O)O)O |