種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(C1=C(C(=O)O)CCC1)Nc3ccc(c2cccc(OC(F)(F)F)c2)cc3F |
SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)C1=C(CCC1)C(=O)Nc2ccc(cc2F)c3cccc(OC(F)(F)F)c3 |
SMILES | CACTVS | 3.341 | OC(=O)C1=C(CCC1)C(=O)Nc2ccc(cc2F)c3cccc(OC(F)(F)F)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)OC(F)(F)F)c2ccc(c(c2)F)NC(=O)C3=C(CCC3)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)OC(F)(F)F)c2ccc(c(c2)F)NC(=O)C3=C(CCC3)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C20H15F4NO4/c21-16-10-12(11-3-1-4-13(9-11)29-20(22,23)24)7-8-17(16)25-18(26)14-5-2-6-15(14)19(27)28/h1,3-4,7-10H,2,5-6H2,(H,25,26)(H,27,28) |
InChIKey | InChI | 1.03 | CTKBCQCRHRCICI-UHFFFAOYSA-N |