種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc2ccc(cc2Nc1ccc(OC)cc1C(=O)O)C(F)(F)F |
SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(Nc2cc(ccc2Cl)C(F)(F)F)c(c1)C(O)=O |
SMILES | CACTVS | 3.341 | COc1ccc(Nc2cc(ccc2Cl)C(F)(F)F)c(c1)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc(c(c1)C(=O)O)Nc2cc(ccc2Cl)C(F)(F)F |
SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc(c(c1)C(=O)O)Nc2cc(ccc2Cl)C(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C15H11ClF3NO3/c1-23-9-3-5-12(10(7-9)14(21)22)20-13-6-8(15(17,18)19)2-4-11(13)16/h2-7,20H,1H3,(H,21,22) |
InChIKey | InChI | 1.03 | FYBDCWMCUHIQSM-UHFFFAOYSA-N |