種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C1CN(c2c(F)c3cc(OCCC(C)(C)O)ccc3cc2O)S(=O)(=O)N1 |
InChI | InChI | 1.06 | InChI=1S/C17H19FN2O6S/c1-17(2,23)5-6-26-11-4-3-10-7-13(21)16(15(18)12(10)8-11)20-9-14(22)19-27(20,24)25/h3-4,7-8,21,23H,5-6,9H2,1-2H3,(H,19,22) |
InChIKey | InChI | 1.06 | KJYRSQLWJMEJNM-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)CCOc1ccc2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2c1 |
SMILES | CACTVS | 3.385 | CC(C)(O)CCOc1ccc2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(CCOc1ccc2cc(c(c(c2c1)F)N3CC(=O)NS3(=O)=O)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(CCOc1ccc2cc(c(c(c2c1)F)N3CC(=O)NS3(=O)=O)O)O |