formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C14H21N3O3S2 | train | 40 |
C14H21N3O4 | train | 15 |
C14H21N3O5 | train | 29 |
C14H21N3O5S2 | train | 21 |
C14H21N3OS2 | train | 8 |
C14H21N5O | train | 8 |
C14H21N5O2 | train | 57 |
C14H21N5O2S | train | 55 |
C14H21N5O3 | train | 127 |
C14H21N5O3S | train | 28 |
C14H21N5OS | train | 16 |
C14H21N7O | train | 18 |
C14H21N7O2 | train | 34 |
C14H21N7O2S | train | 20 |
C14H21N7S | train | 9 |
C14H21NO | train | 8 |
C14H21NO2 | train | 13 |
C14H21NO3 | train | 66 |
C14H21NO3S2 | train | 8 |
C14H21NO4 | train | 35 |
C14H21NO4S | train | 18 |
C14H21NO4S2 | train | 5 |
C14H21NO5S | train | 13 |
C14H21O5P | train | 13 |
C14H22BrN3O | train | 8 |
C14H22BrN3O2 | train | 8 |
C14H22Cl2N2O2S | train | 9 |
C14H22ClN3O2S | train | 16 |
C14H22ClNO2 | train | 8 |
C14H22F2N2O | train | 13 |
C14H22F3N3O2 | train | 13 |
C14H22FN5O | train | 8 |
C14H22N2 | train | 24 |
C14H22N2O | train | 29 |
C14H22N2O2 | train | 63 |
C14H22N2O2S | train | 26 |
C14H22N2O3S | train | 5 |
C14H22N2O4S | train | 26 |
C14H22N2O4S2 | train | 21 |
C14H22N4O | train | 87 |
C14H22N4O2 | train | 66 |
C14H22N4O2S | train | 112 |
C14H22N4O3 | train | 75 |
C14H22N4O3S | train | 81 |
C14H22N4O4 | train | 13 |
C14H22N4O4S | train | 72 |
C14H22N6O | train | 5 |
C14H22N6O2S | train | 23 |
C14H22N6O3 | train | 11 |
C14H22N6O5 | train | 29 |
C14H22N8S | train | 8 |
C14H22O3 | train | 5 |
C14H22O5 | train | 23 |
C14H22O6 | train | 15 |
C14H23F2NO3S | train | 13 |
C14H23N3O10 | train | 10 |
C14H23N3O2 | train | 54 |
C14H23N3O3 | train | 15 |
C14H23N3O3S | train | 45 |
C14H23N3O5S | train | 13 |
C14H23N3OS | train | 24 |
C14H23N5 | train | 8 |
C14H23N5O | train | 39 |
C14H23N5O2S | train | 28 |
C14H23N5O3 | train | 62 |
C14H23N5O3S | train | 13 |
C14H23N5OS | train | 5 |
C14H23N5S | train | 13 |
C14H23NO2 | train | 8 |
C14H23NO4 | train | 64 |
C14H23NO5 | train | 10 |
C14H23NO6 | train | 5 |
C14H24N2O2 | train | 16 |
C14H24N2O3 | train | 69 |
C14H24N2O3S2 | train | 21 |
C14H24N2O4 | train | 48 |
C14H24N2O4S | train | 13 |
C14H24N2O5 | train | 23 |
C14H24N2O7 | train | 15 |
C14H24N4O | train | 46 |
C14H24N4O2 | train | 80 |
C14H24N4O2S | train | 99 |
C14H24N4O2S2 | train | 10 |
C14H24N4O3 | train | 8 |
C14H24N4O3S | train | 45 |
C14H24N4O4S | train | 21 |
C14H24N4O5S | train | 13 |
C14H25F3N4O2 | train | 18 |
C14H25N3O | train | 5 |
C14H25N3O2 | train | 8 |
C14H25N3O3S | train | 31 |
C14H25N3O6 | train | 15 |
C14H25N3O9 | train | 44 |
C14H25N5O | train | 15 |
C14H25NO | train | 7 |
C14H25NO11 | train | 23 |
C14H25NO3 | train | 8 |
C14H25NO4S | train | 53 |
C14H25NO6 | train | 10 |
C14H26N2O2 | train | 90 |
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