formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C12H14O4 | train | 30 |
C12H14O5 | train | 18 |
C12H15BrN2O | train | 5 |
C12H15BrN2O3 | train | 14 |
C12H15BrN2O3S | train | 15 |
C12H15BrN2O4 | train | 5 |
C12H15BrN2OS | train | 25 |
C12H15BrN4O | train | 10 |
C12H15BrN4O2 | train | 13 |
C12H15BrN4O3 | train | 1 |
C12H15BrN4OS | train | 13 |
C12H15BrN6OS | train | 5 |
C12H15Cl2N3S | train | 10 |
C12H15Cl2N5O | train | 8 |
C12H15Cl2NO | train | 5 |
C12H15Cl2NO5S | train | 41 |
C12H15ClFN3O2S | train | 8 |
C12H15ClN2O | train | 5 |
C12H15ClN2O3 | train | 41 |
C12H15ClN2O3S | train | 26 |
C12H15ClN4 | train | 5 |
C12H15ClN4O2S | train | 5 |
C12H15ClN6O2 | train | 8 |
C12H15F3N2O | train | 8 |
C12H15F3N2O2S | train | 29 |
C12H15F3N4O2 | train | 8 |
C12H15F3N4O2S | train | 24 |
C12H15FN2O3S | train | 8 |
C12H15FN4O | train | 13 |
C12H15FN6OS | train | 8 |
C12H15N3O2 | train | 74 |
C12H15N3O2S | train | 63 |
C12H15N3O2S2 | train | 16 |
C12H15N3O3 | train | 26 |
C12H15N3O3S | train | 33 |
C12H15N3O3S2 | train | 29 |
C12H15N3O4 | train | 41 |
C12H15N3O4S | train | 44 |
C12H15N3O5 | train | 10 |
C12H15N3O5S | train | 13 |
C12H15N3O6 | train | 13 |
C12H15N3O6S2 | train | 18 |
C12H15N3OS3 | train | 8 |
C12H15N5O2 | train | 10 |
C12H15N5O5 | train | 36 |
C12H15N5OS | train | 23 |
C12H15N7 | train | 12 |
C12H15N7O2 | train | 23 |
C12H15NO2 | train | 161 |
C12H15NO2S | train | 13 |
C12H15NO3 | train | 141 |
C12H15NO3S | train | 62 |
C12H15NO4S | train | 205 |
C12H15NO5 | train | 18 |
C12H15NO5S2 | train | 5 |
C12H15NO6S | train | 5 |
C12H15NO6S2 | train | 13 |
C12H15NO7S2 | train | 8 |
C12H15NO8 | train | 20 |
C12H16BNO5S | train | 20 |
C12H16BrN3O | train | 8 |
C12H16BrN3O2 | train | 13 |
C12H16BrN3O4 | train | 10 |
C12H16BrN3S | train | 15 |
C12H16BrN5 | train | 8 |
C12H16BrN5O | train | 14 |
C12H16BrNO3 | train | 10 |
C12H16Cl2N2O2S | train | 13 |
C12H16Cl2N4O | train | 5 |
C12H16ClF3N4 | train | 5 |
C12H16ClFN2O2 | train | 13 |
C12H16ClN3O | train | 23 |
C12H16ClN3O2 | train | 13 |
C12H16ClN3O3 | train | 5 |
C12H16ClN3O3S | train | 53 |
C12H16ClN5O2S | train | 29 |
C12H16ClNO3 | train | 5 |
C12H16ClNO4 | train | 10 |
C12H16ClNO4S2 | train | 5 |
C12H16F2N2O2 | train | 27 |
C12H16F2N2O3S | train | 8 |
C12H16F3N3O | train | 18 |
C12H16F3N3O2S | train | 13 |
C12H16F3N3O3 | train | 26 |
C12H16F3N3OS | train | 29 |
C12H16N2O2 | train | 132 |
C12H16N2O2S | train | 10 |
C12H16N2O3 | train | 100 |
C12H16N2O3S | train | 79 |
C12H16N2O4 | train | 73 |
C12H16N2O4S | train | 38 |
C12H16N2O4S2 | train | 52 |
C12H16N2O5 | train | 10 |
C12H16N2O5S | train | 42 |
C12H16N2O6S | train | 5 |
C12H16N3O2S+ | train | 5 |
C12H16N4O2S | train | 82 |
C12H16N4O2S2 | train | 8 |
C12H16N4O3S | train | 38 |
C12H16N4O4 | train | 18 |
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