formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C22H19BrF2N2O3 | train | 23 |
C22H19BrN2O3 | train | 5 |
C22H19BrN4O3 | train | 5 |
C22H19Cl2N3O5 | train | 20 |
C22H19Cl2N5O2S | train | 21 |
C22H19ClF3NO5 | train | 25 |
C22H19ClFN5O2 | train | 13 |
C22H19ClFNO5 | train | 5 |
C22H19ClN2O2S2 | train | 8 |
C22H19ClN2O4 | train | 8 |
C22H19ClN2O6S | train | 15 |
C22H19ClN4O2 | train | 8 |
C22H19ClN4O2S | train | 5 |
C22H19ClN4O3 | train | 5 |
C22H19ClN4O4 | train | 43 |
C22H19ClN4O5 | train | 42 |
C22H19ClN4O5S | train | 13 |
C22H19ClN6O | train | 5 |
C22H19ClN6O2S | train | 13 |
C22H19ClO3 | train | 5 |
C22H19ClO4S2 | train | 5 |
C22H19F2N3O3 | train | 18 |
C22H19F2N3O4S | train | 13 |
C22H19F2N5O2 | train | 14 |
C22H19F3N4O | train | 35 |
C22H19F3N4O2 | train | 30 |
C22H19F3N4O2S | train | 26 |
C22H19F3N6O | train | 11 |
C22H19F4N3O4S | train | 21 |
C22H19F4N7O | train | 23 |
C22H19FN2O3S | train | 22 |
C22H19FN4O | train | 18 |
C22H19FN4O4 | train | 29 |
C22H19FN4OS | train | 10 |
C22H19IN4O2 | train | 16 |
C22H19N3 | train | 5 |
C22H19N3O | train | 63 |
C22H19N3O2 | train | 23 |
C22H19N3O2S | train | 32 |
C22H19N3O3 | train | 20 |
C22H19N3O3S | train | 60 |
C22H19N3O4 | train | 55 |
C22H19N3O4S | train | 16 |
C22H19N3O5 | train | 26 |
C22H19N3O5S | train | 16 |
C22H19N3O5S2 | train | 26 |
C22H19N3O6 | train | 10 |
C22H19N5O | train | 12 |
C22H19N5O4 | train | 16 |
C22H19N5O4S | train | 29 |
C22H19N7O | train | 23 |
C22H19N7O3 | train | 5 |
C22H19NO | train | 22 |
C22H19NO2 | train | 37 |
C22H19NO3 | train | 62 |
C22H19NO4 | train | 16 |
C22H19NO5S | train | 8 |
C22H19NO6 | train | 5 |
C22H20BrClN2O4 | train | 5 |
C22H20BrN3O | train | 6 |
C22H20BrN3O3 | train | 20 |
C22H20BrN3O3S | train | 13 |
C22H20BrN3O5 | train | 10 |
C22H20BrN5O2 | train | 13 |
C22H20Cl2F2N6O3 | train | 13 |
C22H20Cl2N2O4 | train | 9 |
C22H20ClFN2O2S | train | 5 |
C22H20ClFN4O2 | train | 23 |
C22H20ClN3O2 | train | 5 |
C22H20ClN3O3 | train | 13 |
C22H20ClN3O5 | train | 10 |
C22H20ClN5O | train | 31 |
C22H20ClN5O2 | train | 8 |
C22H20ClN5O2S | train | 13 |
C22H20ClN5OS | train | 5 |
C22H20ClNO5S | train | 8 |
C22H20F3N3O2 | train | 18 |
C22H20F3N5O | train | 4 |
C22H20F5N3O3 | train | 32 |
C22H20FN3O2 | train | 25 |
C22H20FN3O2S | train | 8 |
C22H20FN3O4 | train | 16 |
C22H20FN5O2S | train | 12 |
C22H20FN5O4 | train | 13 |
C22H20FN5OS | train | 8 |
C22H20FNO | train | 5 |
C22H20FNO2 | train | 10 |
C22H20FNO4S2 | train | 13 |
C22H20FNO5S | train | 13 |
C22H20N2 | train | 18 |
C22H20N2O | train | 19 |
C22H20N2O2 | train | 188 |
C22H20N2O2S | train | 7 |
C22H20N2O3 | train | 44 |
C22H20N2O3S | train | 8 |
C22H20N2O4 | train | 77 |
C22H20N2O4S | train | 5 |
C22H20N2O4S2 | train | 4 |
C22H20N2O5 | train | 30 |
C22H20N2O5S | train | 18 |
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