formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C13H15N7S | train | 13 |
C13H15NO | train | 21 |
C13H15NO2 | train | 61 |
C13H15NO2S | train | 16 |
C13H15NO2S3 | train | 5 |
C13H15NO3 | train | 459 |
C13H15NO3S | train | 16 |
C13H15NO4 | train | 95 |
C13H15NO4S | train | 22 |
C13H15NO5 | train | 63 |
C13H15NO5S | train | 10 |
C13H15NO6 | train | 9 |
C13H15NO6S | train | 10 |
C13H16BrN3O3 | train | 5 |
C13H16BrN5O | train | 23 |
C13H16BrNO | train | 10 |
C13H16BrNO2S | train | 5 |
C13H16BrNO4 | train | 23 |
C13H16BrNOS | train | 5 |
C13H16Cl2N2O3 | train | 5 |
C13H16Cl2N2O3S | train | 25 |
C13H16Cl2N2S | train | 8 |
C13H16ClF3N2O | train | 5 |
C13H16ClFN2O4S | train | 13 |
C13H16ClN3O | train | 16 |
C13H16ClN3O3 | train | 10 |
C13H16ClN5O2 | train | 23 |
C13H16ClN5OS | train | 18 |
C13H16ClNO2 | train | 39 |
C13H16ClNO4 | train | 9 |
C13H16ClNO5 | train | 12 |
C13H16ClNO5S | train | 10 |
C13H16F2N2O2 | train | 8 |
C13H16F2N2O3S | train | 13 |
C13H16F2N4O | train | 24 |
C13H16F2N6O | train | 8 |
C13H16F3N3O2 | train | 45 |
C13H16F3N3O3 | train | 18 |
C13H16F3N5O | train | 37 |
C13H16F3N5O2 | train | 47 |
C13H16F3N7O | train | 8 |
C13H16F3NO | train | 8 |
C13H16F3NO2 | train | 8 |
C13H16F3NO5S | train | 5 |
C13H16F4N4O2 | train | 16 |
C13H16FNO2 | train | 13 |
C13H16FNO4 | train | 23 |
C13H16FNO4S | train | 8 |
C13H16FNO5S | train | 34 |
C13H16INO2 | train | 8 |
C13H16N2 | train | 68 |
C13H16N2O2 | train | 36 |
C13H16N2O2S | train | 15 |
C13H16N2O2S2 | train | 8 |
C13H16N2O3 | train | 70 |
C13H16N2O3S2 | train | 13 |
C13H16N2O4 | train | 157 |
C13H16N2O4S2 | train | 10 |
C13H16N2O5S | train | 36 |
C13H16N2O6 | train | 5 |
C13H16N2O6S | train | 16 |
C13H16N2O7S | train | 13 |
C13H16N4O | train | 29 |
C13H16N4O2 | train | 108 |
C13H16N4O2S | train | 85 |
C13H16N4O2S2 | train | 13 |
C13H16N4O3 | train | 8 |
C13H16N4O3S | train | 65 |
C13H16N4O4 | train | 28 |
C13H16N4O4S | train | 23 |
C13H16N4O5 | train | 10 |
C13H16N4O5S2 | train | 26 |
C13H16N4O6 | train | 5 |
C13H16N4OS | train | 16 |
C13H16N6O3 | train | 23 |
C13H16N6O4 | train | 12 |
C13H16N6OS | train | 8 |
C13H16N6S | train | 8 |
C13H16NO4S+ | train | 10 |
C13H16O3 | train | 8 |
C13H16O5 | train | 15 |
C13H16O6 | train | 5 |
C13H16O8 | train | 10 |
C13H16O9 | train | 18 |
C13H17BN2O3 | train | 5 |
C13H17BrN2O2 | train | 8 |
C13H17BrN2O4 | train | 23 |
C13H17BrN4O | train | 16 |
C13H17BrN4S | train | 5 |
C13H17Cl2N3OS | train | 24 |
C13H17Cl2NO2 | train | 21 |
C13H17Cl2NO2S | train | 4 |
C13H17Cl2NO3S | train | 10 |
C13H17ClFNO3S | train | 24 |
C13H17ClN2O | train | 21 |
C13H17ClN2O2S | train | 23 |
C13H17ClN2O3 | train | 13 |
C13H17ClN2O3S | train | 54 |
C13H17ClN2O6S2 | train | 13 |
C13H17ClN4O2S | train | 21 |
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