Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)c3noc(c2c(F)ccc(/C=C/COc1cccc(O)c1C(=O)OC)c2)c3 |
SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)c1c(O)cccc1OC/C=C/c2ccc(F)c(c2)c3onc(c3)C(O)=O |
SMILES | CACTVS | 3.341 | COC(=O)c1c(O)cccc1OCC=Cc2ccc(F)c(c2)c3onc(c3)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COC(=O)c1c(cccc1OC\C=C\c2ccc(c(c2)c3cc(no3)C(=O)O)F)O |
SMILES | OpenEye OEToolkits | 1.5.0 | COC(=O)c1c(cccc1OCC=Cc2ccc(c(c2)c3cc(no3)C(=O)O)F)O |
InChI | InChI | 1.03 | InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+ |
InChIKey | InChI | 1.03 | QKHWJUMLYAYZFS-ONEGZZNKSA-N |