Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C21H13NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-10,23-24H,(H,22,28) |
InChIKey | InChI | 1.03 | XXJHFVNZDWPRIR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc2c(Oc3cc(O)ccc3[C@@]24OC(=O)c5cc(NC=S)ccc45)c1 |
SMILES | CACTVS | 3.385 | Oc1ccc2c(Oc3cc(O)ccc3[C]24OC(=O)c5cc(NC=S)ccc45)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1NC=S)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1NC=S)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O |