種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/t27-/m0/s1 |
InChIKey | InChI | 1.06 | CDMGBJANTYXAIV-MHZLTWQESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[S@](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4 |
SMILES | CACTVS | 3.385 | C[S](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4 |
SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4 |