formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C10H7FN2O2S | train | 16 |
C10H7FN2O3 | train | 40 |
C10H7IN2 | train | 5 |
C10H7N3O4S | train | 16 |
C10H7N3S | train | 10 |
C10H7NO2 | train | 106 |
C10H7NO2S | train | 60 |
C10H7NO3 | train | 167 |
C10H7NO3S | train | 29 |
C10H7NO4 | train | 29 |
C10H7NO5 | train | 5 |
C10H8BrN3 | train | 5 |
C10H8BrN3O | train | 7 |
C10H8BrN3O2S | train | 10 |
C10H8BrN5OS | train | 5 |
C10H8BrN7 | train | 10 |
C10H8Cl2N2O3S | train | 12 |
C10H8Cl2N4O2S | train | 13 |
C10H8Cl2N4OS | train | 21 |
C10H8Cl2N6OS | train | 5 |
C10H8ClN3O2 | train | 35 |
C10H8ClN3O3 | train | 18 |
C10H8ClNO | train | 5 |
C10H8ClNO2 | train | 43 |
C10H8ClNO3 | train | 13 |
C10H8ClNO4 | train | 10 |
C10H8F2N2O2 | train | 52 |
C10H8F2N2O3 | train | 23 |
C10H8F2N4O | train | 5 |
C10H8F2O2 | train | 5 |
C10H8F2O3 | train | 8 |
C10H8F3N7O | train | 18 |
C10H8FN3O2 | train | 44 |
C10H8FNO2 | train | 26 |
C10H8FNO3 | train | 30 |
C10H8IN3O2 | train | 18 |
C10H8N2O2 | train | 293 |
C10H8N2O2S | train | 80 |
C10H8N2O3 | train | 189 |
C10H8N2O4 | train | 5 |
C10H8N2OS | train | 10 |
C10H8N4O5 | train | 8 |
C10H8N4OS2 | train | 5 |
C10H8N6O | train | 10 |
C10H8N6OS3 | train | 10 |
C10H8O3 | train | 41 |
C10H8O4 | train | 79 |
C10H8O4S | train | 5 |
C10H8O5 | train | 18 |
C10H8O6S2 | train | 8 |
C10H9BrF2N4OS | train | 13 |
C10H9BrFNO3 | train | 4 |
C10H9BrN2O2S2 | train | 13 |
C10H9BrN2S | train | 5 |
C10H9BrN4OS2 | train | 13 |
C10H9Cl2N5OS | train | 8 |
C10H9ClFN3O2S | train | 10 |
C10H9ClFN5OS | train | 29 |
C10H9ClN2O2 | train | 26 |
C10H9ClN2O3 | train | 38 |
C10H9ClN4O2S | train | 25 |
C10H9ClN4O3S | train | 26 |
C10H9ClO2 | train | 3 |
C10H9ClO3 | train | 28 |
C10H9F2NO3 | train | 13 |
C10H9F3N2O3 | train | 13 |
C10H9F3N4O4S | train | 8 |
C10H9F3N6OS | train | 10 |
C10H9F3O2 | train | 24 |
C10H9F3O3 | train | 32 |
C10H9FN2O3 | train | 18 |
C10H9FN4OS | train | 13 |
C10H9FO3 | train | 26 |
C10H9FO4 | train | 8 |
C10H9IN2O2 | train | 37 |
C10H9IN2S | train | 16 |
C10H9IN4O | train | 37 |
C10H9N3O | train | 5 |
C10H9N3O2 | train | 301 |
C10H9N3O3 | train | 16 |
C10H9N3OS | train | 16 |
C10H9NO | train | 34 |
C10H9NO2 | train | 102 |
C10H9NO2S | train | 52 |
C10H9NO3 | train | 102 |
C10H9NO3S | train | 116 |
C10H9NO4 | train | 36 |
C10H9O6P | train | 9 |
C11H10BrClN2OS | train | 8 |
C11H10BrN3 | train | 11 |
C11H10BrN3O2S | train | 20 |
C11H10BrN3O4 | train | 13 |
C11H10BrN5 | train | 28 |
C11H10BrN5O | train | 18 |
C11H10BrNO2 | train | 8 |
C11H10Cl2N2O2S | train | 16 |
C11H10Cl2N2O3 | train | 15 |
C11H10Cl2N2O3S | train | 13 |
C11H10Cl2N4S | train | 31 |
C11H10ClF3N2O2 | train | 13 |
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