種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Brc1cc(F)c(cc1)CNC(=S)c2ccc(F)cc2OCC(=O)O |
SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)COc1cc(F)ccc1C(=S)NCc2ccc(Br)cc2F |
SMILES | CACTVS | 3.341 | OC(=O)COc1cc(F)ccc1C(=S)NCc2ccc(Br)cc2F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1F)OCC(=O)O)C(=S)NCc2ccc(cc2F)Br |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1F)OCC(=O)O)C(=S)NCc2ccc(cc2F)Br |
InChI | InChI | 1.03 | InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22) |
InChIKey | InChI | 1.03 | JCZUIWYXULSXSW-UHFFFAOYSA-N |