種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)c2ccc(C(=O)CC(c1ccccc1)C(C(=O)O)C(=O)O)cc2 |
InChI | InChI | 1.03 | InChI=1S/C19H15F3O5/c20-19(21,22)13-8-6-12(7-9-13)15(23)10-14(11-4-2-1-3-5-11)16(17(24)25)18(26)27/h1-9,14,16H,10H2,(H,24,25)(H,26,27)/t14-/m0/s1 |
InChIKey | InChI | 1.03 | MLJPLHGJBUWCBA-AWEZNQCLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C([C@@H](CC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2)C(O)=O |
SMILES | CACTVS | 3.385 | OC(=O)C([CH](CC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)[C@H](CC(=O)c2ccc(cc2)C(F)(F)F)C(C(=O)O)C(=O)O |
SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C(CC(=O)c2ccc(cc2)C(F)(F)F)C(C(=O)O)C(=O)O |