種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S4(=O)N(c2nc(C(=O)NCc1ccc(F)cc1)c(O)c3ncccc23)CCCC4 |
SMILES_CANONICAL | CACTVS | 3.370 | Oc1c(nc(N2CCCC[S]2(=O)=O)c3cccnc13)C(=O)NCc4ccc(F)cc4 |
SMILES | CACTVS | 3.370 | Oc1c(nc(N2CCCC[S]2(=O)=O)c3cccnc13)C(=O)NCc4ccc(F)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc2c(c(c(nc2N3CCCCS3(=O)=O)C(=O)NCc4ccc(cc4)F)O)nc1 |
SMILES | OpenEye OEToolkits | 1.7.0 | c1cc2c(c(c(nc2N3CCCCS3(=O)=O)C(=O)NCc4ccc(cc4)F)O)nc1 |
InChI | InChI | 1.03 | InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27) |
InChIKey | InChI | 1.03 | DIDKWCOCQJWMDJ-UHFFFAOYSA-N |