種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S(C)(=O)N1CC(C1)c1nc(N)ncc1c1ccc(F)cc1 |
InChI | InChI | 1.03 | InChI=1S/C14H15FN4O2S/c1-22(20,21)19-7-10(8-19)13-12(6-17-14(16)18-13)9-2-4-11(15)5-3-9/h2-6,10H,7-8H2,1H3,(H2,16,17,18) |
InChIKey | InChI | 1.03 | TXIPIRKCLIOFPK-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)N1CC(C1)c2nc(N)ncc2c3ccc(F)cc3 |
SMILES | CACTVS | 3.385 | C[S](=O)(=O)N1CC(C1)c2nc(N)ncc2c3ccc(F)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)N1CC(C1)c2c(cnc(n2)N)c3ccc(cc3)F |
SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)N1CC(C1)c2c(cnc(n2)N)c3ccc(cc3)F |