formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C17H17F3N4O | train | 13 |
C17H17F3N4O3 | train | 30 |
C17H17F3N4O4S | train | 20 |
C17H17F3N6 | train | 8 |
C17H17F3N8 | train | 7 |
C17H17F4N5O | train | 5 |
C17H17F5N4 | train | 25 |
C17H17FN2O2 | train | 120 |
C17H17FN2O3 | train | 26 |
C17H17FN2O3S | train | 53 |
C17H17FN2O4 | train | 24 |
C17H17FN2O4S | train | 18 |
C17H17FN2O5 | train | 5 |
C17H17FN4O2 | train | 31 |
C17H17FN4O2S | train | 5 |
C17H17FN4O3 | train | 5 |
C17H17FN4O3S | train | 8 |
C17H17FN6 | train | 16 |
C17H17FN6O | train | 37 |
C17H17FN6OS | train | 21 |
C17H17N3 | train | 13 |
C17H17N3O | train | 61 |
C17H17N3O2 | train | 41 |
C17H17N3O2S | train | 341 |
C17H17N3O3 | train | 263 |
C17H17N3O3S | train | 228 |
C17H17N3O3S2 | train | 8 |
C17H17N3O4 | train | 209 |
C17H17N3O4S | train | 12 |
C17H17N3O5S | train | 26 |
C17H17N3O6S2 | train | 13 |
C17H17N3OS | train | 289 |
C17H17N3OS2 | train | 87 |
C17H17N3S2 | train | 16 |
C17H17N5O2 | train | 312 |
C17H17N5O3 | train | 165 |
C17H17N5O3S | train | 22 |
C17H17N5O6S | train | 18 |
C17H17N5OS | train | 77 |
C17H17N5S | train | 47 |
C17H17N7O3 | train | 5 |
C17H17N7O8S4 | train | 26 |
C17H17N9 | train | 13 |
C17H17NO2 | train | 34 |
C17H17NO3 | train | 37 |
C17H17NO3S | train | 136 |
C17H17NO3S2 | train | 25 |
C17H17NO4S | train | 132 |
C17H17NO6 | train | 13 |
C17H18BNO5 | train | 5 |
C17H18BrF3N4OS | train | 10 |
C17H18BrN3 | train | 35 |
C17H18BrN3O2 | train | 23 |
C17H18BrN3O2S | train | 5 |
C17H18BrN3O3 | train | 5 |
C17H18BrN3O4S | train | 13 |
C17H18BrN3OS | train | 13 |
C17H18BrN5O | train | 31 |
C17H18BrNO | train | 26 |
C17H18BrNO2 | train | 28 |
C17H18BrNO4S | train | 8 |
C17H18Cl2N2O2S | train | 10 |
C17H18Cl2N2O4S | train | 13 |
C17H18Cl2N4O3 | train | 21 |
C17H18Cl2N6 | train | 10 |
C17H18Cl2O4 | train | 3 |
C17H18ClF3N4O | train | 26 |
C17H18ClF3N6O | train | 31 |
C17H18ClFN2O2 | train | 8 |
C17H18ClFN2O3 | train | 13 |
C17H18ClFN2O3S | train | 8 |
C17H18ClFN4O | train | 8 |
C17H18ClFN4O2 | train | 28 |
C17H18ClN3O | train | 31 |
C17H18ClN3O2S | train | 21 |
C17H18ClN3O3 | train | 119 |
C17H18ClN3O4S | train | 21 |
C17H18ClN5 | train | 16 |
C17H18ClN5O | train | 57 |
C17H18ClN5O2 | train | 5 |
C17H18ClN7O | train | 10 |
C17H18ClNO | train | 8 |
C17H18ClNO2S | train | 13 |
C17H18ClNO3 | train | 15 |
C17H18ClNOS | train | 31 |
C17H18F2N2O | train | 8 |
C17H18F2N2O2 | train | 24 |
C17H18F2N2O2S | train | 8 |
C17H18F2N2O3 | train | 10 |
C17H18F2N2O3S | train | 21 |
C17H18F2N4O | train | 75 |
C17H18F2N4O2 | train | 44 |
C17H18F2N4O3 | train | 18 |
C17H18F2N4O3S | train | 21 |
C17H18F3N3 | train | 8 |
C17H18F3N3O | train | 75 |
C17H18F3N3O2 | train | 16 |
C17H18F3N3O3 | train | 15 |
C17H18F3N3O4S | train | 10 |
C17H18F3N5 | train | 8 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.