formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C16H21FN2O2S | train | 29 |
C16H21FN2O3 | train | 36 |
C16H21FN2O3S | train | 26 |
C16H21FN4O | train | 8 |
C16H21FN4S | train | 6 |
C16H21FN6 | train | 5 |
C16H21FN6O | train | 26 |
C16H21IN2O3S | train | 10 |
C16H21N3 | train | 16 |
C16H21N3O | train | 48 |
C16H21N3O2 | train | 54 |
C16H21N3O2S2 | train | 8 |
C16H21N3O3 | train | 303 |
C16H21N3O3S | train | 255 |
C16H21N3O4S | train | 83 |
C16H21N3O4S2 | train | 5 |
C16H21N3O5 | train | 25 |
C16H21N3O5S | train | 28 |
C16H21N3O5S2 | train | 14 |
C16H21N3O6 | train | 13 |
C16H21N3OS | train | 109 |
C16H21N3OS2 | train | 18 |
C16H21N5 | train | 13 |
C16H21N5O | train | 133 |
C16H21N5O2 | train | 348 |
C16H21N5O3 | train | 108 |
C16H21N5O3S | train | 28 |
C16H21N5O4 | train | 29 |
C16H21N5O4S2 | train | 17 |
C16H21N5O5 | train | 13 |
C16H21N5OS | train | 61 |
C16H21N5S | train | 16 |
C16H21N7O | train | 13 |
C16H21N7O2 | train | 21 |
C16H21N7O3S | train | 16 |
C16H21N7O4 | train | 13 |
C16H21N9 | train | 24 |
C16H21N9O2S | train | 5 |
C16H21NO | train | 16 |
C16H21NO2S2 | train | 5 |
C16H21NO3 | train | 142 |
C16H21NO3S | train | 33 |
C16H21NO3S2 | train | 13 |
C16H21NO4 | train | 160 |
C16H21NO4S | train | 81 |
C16H21NO5 | train | 82 |
C16H21NO6 | train | 10 |
C16H21NO6S | train | 49 |
C16H21NO7 | train | 5 |
C16H22BrNO2S | train | 5 |
C16H22ClFN2O | train | 8 |
C16H22ClN3 | train | 5 |
C16H22ClN3O2 | train | 39 |
C16H22ClN3O3 | train | 23 |
C16H22ClN3O4 | train | 13 |
C16H22ClN3OS | train | 13 |
C16H22ClN5O | train | 36 |
C16H22ClN5O2 | train | 23 |
C16H22ClN7 | train | 8 |
C16H22ClNO3 | train | 16 |
C16H22ClNO6S | train | 10 |
C16H22F2N2O2 | train | 8 |
C16H22F2N4O2 | train | 44 |
C16H22F3N3O | train | 8 |
C16H22F3N3O3 | train | 26 |
C16H22F3N7O | train | 17 |
C16H22FN3O | train | 8 |
C16H22FN3O2 | train | 46 |
C16H22FN3O3 | train | 39 |
C16H22FN3O3S | train | 13 |
C16H22FN3O4 | train | 13 |
C16H22FN3S | train | 21 |
C16H22FN5O2S | train | 11 |
C16H22FN7 | train | 7 |
C16H22N2O | train | 21 |
C16H22N2O3 | train | 215 |
C16H22N2O3S | train | 173 |
C16H22N2O4 | train | 146 |
C16H22N2O5 | train | 78 |
C16H22N2O5S | train | 21 |
C16H22N4O | train | 48 |
C16H22N4O2 | train | 331 |
C16H22N4O2S | train | 172 |
C16H22N4O3 | train | 141 |
C16H22N4O3S | train | 78 |
C16H22N4O3S2 | train | 21 |
C16H22N4O4 | train | 24 |
C16H22N4O4S | train | 18 |
C16H22N4O5S | train | 13 |
C16H22N4OS | train | 69 |
C16H22N4OS2 | train | 18 |
C16H22N6O2 | train | 127 |
C16H22N6OS | train | 21 |
C16H22O10 | train | 48 |
C16H22O11 | train | 51 |
C16H22O4 | train | 19 |
C16H22O5 | train | 31 |
C16H22O6 | train | 5 |
C16H22O8 | train | 60 |
C16H23BrN2O | train | 24 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.