formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C18H21N5O2S2 | train | 8 |
C18H21N5O3 | train | 84 |
C18H21N5O3S | train | 28 |
C18H21N5O5 | train | 21 |
C18H21N5OS | train | 7 |
C18H21N5S | train | 40 |
C18H21N7 | train | 63 |
C18H21N7O | train | 28 |
C18H21N7O2S | train | 5 |
C18H21N7O3S | train | 15 |
C18H21N7O4 | train | 13 |
C18H21N7S | train | 5 |
C18H21NO2S | train | 149 |
C18H21NO3 | train | 20 |
C18H21NO3S | train | 57 |
C18H21NO3S2 | train | 13 |
C18H21NO4 | train | 202 |
C18H21NO4S | train | 79 |
C18H21NO4S2 | train | 23 |
C18H21NO5 | train | 38 |
C18H21NO5S | train | 5 |
C18H21NS | train | 8 |
C18H21O3P | train | 16 |
C18H21O8P | train | 20 |
C18H22BrN3O2 | train | 39 |
C18H22BrN3O2S | train | 5 |
C18H22BrN5OS | train | 16 |
C18H22Cl2N2O | train | 7 |
C18H22Cl2O5 | train | 8 |
C18H22ClFN2O | train | 8 |
C18H22ClFN4O | train | 16 |
C18H22ClN3O | train | 21 |
C18H22ClN3O2 | train | 25 |
C18H22ClN3O3 | train | 13 |
C18H22ClN3O3S | train | 21 |
C18H22ClN3O4 | train | 26 |
C18H22ClN3O4S | train | 18 |
C18H22ClN3O5 | train | 18 |
C18H22ClN3OS | train | 8 |
C18H22ClN5O3 | train | 14 |
C18H22ClN5O3S | train | 21 |
C18H22ClNO | train | 31 |
C18H22ClNO2 | train | 45 |
C18H22F2N2O | train | 8 |
C18H22F2N2O4 | train | 17 |
C18H22F2N4 | train | 5 |
C18H22F2N4O | train | 37 |
C18H22F2N4O5S2 | train | 15 |
C18H22F3N3O2 | train | 19 |
C18H22F3N3O3 | train | 25 |
C18H22F3N3O4S | train | 5 |
C18H22F3N5 | train | 33 |
C18H22F3N5O2 | train | 15 |
C18H22F3N5O2S | train | 11 |
C18H22FN3O | train | 40 |
C18H22FN3O2 | train | 105 |
C18H22FN3O3 | train | 116 |
C18H22FN3O3S | train | 11 |
C18H22FN3O4S | train | 13 |
C18H22FN3OS | train | 30 |
C18H22FN5O | train | 79 |
C18H22FN5O2S | train | 6 |
C18H22FN5O3 | train | 45 |
C18H22FN5O3S | train | 16 |
C18H22FNO4 | train | 16 |
C18H22N2O | train | 14 |
C18H22N2O2 | train | 52 |
C18H22N2O3 | train | 303 |
C18H22N2O3S | train | 146 |
C18H22N2O4 | train | 90 |
C18H22N2O4S | train | 50 |
C18H22N2O4S2 | train | 21 |
C18H22N2OS | train | 72 |
C18H22N2S | train | 58 |
C18H22N3O2+ | train | 16 |
C18H22N3S+ | train | 6 |
C18H22N4O2 | train | 581 |
C18H22N4O3 | train | 325 |
C18H22N4O3S2 | train | 31 |
C18H22N4O4 | train | 57 |
C18H22N4O4S | train | 8 |
C18H22N4O5S | train | 13 |
C18H22N4O6S2 | train | 12 |
C18H22N4OS | train | 24 |
C18H22N6O | train | 263 |
C18H22N6O2 | train | 25 |
C18H22N6O2S2 | train | 5 |
C18H22N6O3 | train | 24 |
C18H22N6O4 | train | 28 |
C18H22N6OS | train | 25 |
C18H22N6S2 | train | 5 |
C18H22N8O2 | train | 12 |
C18H22O | train | 5 |
C18H22O10 | train | 20 |
C18H22O11 | train | 13 |
C18H22O11S | train | 5 |
C18H22O2 | train | 5 |
C18H22O4 | train | 30 |
C18H22O5 | train | 32 |
C18H22O5S | train | 37 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.