種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C21H22BrFN2O2S/c1-14-11-17-20(13-18(14)25(2)8-10-27-9-7-23)28-21(24-17)6-4-15-3-5-19(26)16(22)12-15/h3-6,11-13,26H,7-10H2,1-2H3/b6-4+ |
InChIKey | InChI | 1.03 | DNIUWFPIILLQAU-GQCTYLIASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN(CCOCCF)c1cc2sc(\C=C\c3ccc(O)c(Br)c3)nc2cc1C |
SMILES | CACTVS | 3.385 | CN(CCOCCF)c1cc2sc(C=Cc3ccc(O)c(Br)c3)nc2cc1C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(cc1N(C)CCOCCF)sc(n2)/C=C/c3ccc(c(c3)Br)O |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(cc1N(C)CCOCCF)sc(n2)C=Cc3ccc(c(c3)Br)O |