Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | OC(CCC(=O)c1sc2c(c1)cc(c(c2)OC)OC[C@H]=[C@H]c4cc3cc(C(CCC(=O)O)=O)sc3cc4OC)=O |
InChI | InChI | 1.03 | InChI=1S/C29H26O9S2/c1-36-21-14-24-17(12-26(39-24)19(30)5-7-28(32)33)10-16(21)4-3-9-38-23-11-18-13-27(20(31)6-8-29(34)35)40-25(18)15-22(23)37-2/h3-4,10-15H,5-9H2,1-2H3,(H,32,33)(H,34,35)/b4-3- |
InChIKey | InChI | 1.03 | UVEPEZVZXOBRFP-ARJAWSKDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2sc(cc2cc1OC\C=C/c3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O |
SMILES | CACTVS | 3.385 | COc1cc2sc(cc2cc1OCC=Cc3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc2c(cc1/C=C\COc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)CCC(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc2c(cc1C=CCOc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)CCC(=O)O |