Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c12ccccc1n(c(c2c3ccc(cc3)F)\C=C\C(CC(O)CC(=O)O)O)C(C)C |
InChI | InChI | 1.03 | InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 |
InChIKey | InChI | 1.03 | FJLGEFLZQAZZCD-MCBHFWOFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)n1c2ccccc2c(c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(O)=O |
SMILES | CACTVS | 3.385 | CC(C)n1c2ccccc2c(c3ccc(F)cc3)c1C=C[CH](O)C[CH](O)CC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)n1c2ccccc2c(c1/C=C/[C@H](C[C@H](CC(=O)O)O)O)c3ccc(cc3)F |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)n1c2ccccc2c(c1C=CC(CC(CC(=O)O)O)O)c3ccc(cc3)F |