formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C13H9BrN2S | train | 5 |
C13H9BrN4O3 | train | 8 |
C13H9BrN4S | train | 29 |
C13H9BrN6O2 | train | 10 |
C13H9Cl2F2N3O2 | train | 10 |
C13H9Cl2N3O2 | train | 11 |
C13H9Cl2N3O2S | train | 26 |
C13H9Cl2N3OS | train | 5 |
C13H9Cl2N5 | train | 5 |
C13H9Cl2N5O | train | 31 |
C13H9Cl2N5O2 | train | 13 |
C13H9Cl2NO2S | train | 25 |
C13H9Cl3N2O | train | 24 |
C13H9ClFN5O | train | 21 |
C13H9ClN2O3 | train | 10 |
C13H9ClN2O3S | train | 5 |
C13H9ClN2OS2 | train | 46 |
C13H9ClN2S2 | train | 5 |
C13H9ClN4O2 | train | 10 |
C13H9ClN4OS | train | 16 |
C13H9ClN4OS2 | train | 5 |
C13H9F2N3O2S | train | 5 |
C13H9F2N3S2 | train | 8 |
C13H9F2NO3 | train | 5 |
C13H9F3N2O2S | train | 16 |
C13H9F3N2O5S | train | 13 |
C13H9F3N4OS | train | 11 |
C13H9F3N4S | train | 8 |
C13H9F5N2O3 | train | 13 |
C13H9F6NO3S2 | train | 8 |
C13H9FN6S | train | 13 |
C13H9IN2 | train | 5 |
C13H9IN2O2S | train | 8 |
C13H9N3O | train | 5 |
C13H9N3O2 | train | 59 |
C13H9N3OS | train | 13 |
C13H9N7OS | train | 2 |
C13H9N7OS2 | train | 8 |
C13H9NO | train | 21 |
C14H10BrF2N3 | train | 11 |
C14H10BrF3N4O3S | train | 8 |
C14H10BrN3O | train | 5 |
C14H10BrN3O2S | train | 10 |
C14H10BrN3O3 | train | 5 |
C14H10BrN3O3S2 | train | 8 |
C14H10BrN3S | train | 15 |
C14H10BrN5O | train | 12 |
C14H10BrNO2S | train | 13 |
C14H10BrNO3 | train | 13 |
C14H10BrNOS | train | 5 |
C14H10Cl2N2O2 | train | 10 |
C14H10Cl2N2OS | train | 8 |
C14H10Cl2N2S2 | train | 13 |
C14H10Cl2N4 | train | 18 |
C14H10Cl2N4O | train | 7 |
C14H10Cl4N2O | train | 5 |
C14H10ClFN2OS2 | train | 5 |
C14H10ClFN4O | train | 31 |
C14H10ClN3O2S | train | 31 |
C14H10ClN3OS3 | train | 10 |
C14H10ClN3S2 | train | 10 |
C14H10ClN5OS | train | 8 |
C14H10ClN5S | train | 28 |
C14H10ClNO3S | train | 5 |
C14H10F2N4 | train | 8 |
C14H10F2N4O2 | train | 16 |
C14H10F2N4OS | train | 16 |
C14H10F2N6 | train | 13 |
C14H10F3N3O2S | train | 8 |
C14H10F3N5O | train | 21 |
C14H10F3N5O2 | train | 20 |
C14H10F3NO2 | train | 23 |
C14H10F3NO2S | train | 18 |
C14H10F3NO3S | train | 8 |
C14H10F3NO4 | train | 13 |
C14H10F3NO4S | train | 20 |
C14H10F3NO5 | train | 5 |
C14H10F6N2 | train | 11 |
C14H10FN3O2 | train | 8 |
C14H10FN3O3S | train | 3 |
C14H10FN3O4S | train | 16 |
C14H10FN5O2S | train | 16 |
C14H10IN3O3 | train | 13 |
C14H10IN3O3S | train | 26 |
C14H10N2O | train | 5 |
C14H10N2O2S2 | train | 8 |
C14H10N2O3 | train | 5 |
C14H10N2O3S | train | 19 |
C14H10N2O6 | train | 29 |
C14H10N4O | train | 22 |
C14H10N4O3 | train | 10 |
C14H10N4O3S2 | train | 10 |
C14H10N4O5 | train | 26 |
C14H10N4OS | train | 5 |
C14H10N4OS2 | train | 32 |
C14H10N6O | train | 5 |
C14H10N6OS | train | 26 |
C14H10N6S2 | train | 5 |
C14H10O4 | train | 10 |
C14H10O5 | train | 50 |
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