formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C19H23FN6O | train | 32 |
C19H23N3O | train | 200 |
C19H23N3O2S | train | 43 |
C19H23N3O3 | train | 392 |
C19H23N3O3S | train | 92 |
C19H23N3O4 | train | 78 |
C19H23N3O4S | train | 18 |
C19H23N3O6S | train | 8 |
C19H23N3O6S2 | train | 22 |
C19H23N3O7 | train | 28 |
C19H23N3OS | train | 54 |
C19H23N4O6PS | train | 28 |
C19H23N5 | train | 62 |
C19H23N5O | train | 249 |
C19H23N5O2S | train | 5 |
C19H23N5O3 | train | 96 |
C19H23N5O3S | train | 13 |
C19H23N5O4 | train | 29 |
C19H23N5OS | train | 13 |
C19H23N5S | train | 8 |
C19H23N7 | train | 28 |
C19H23N7O | train | 60 |
C19H23N7O2 | train | 18 |
C19H23N9O | train | 6 |
C19H23NO | train | 40 |
C19H23NO2 | train | 24 |
C19H23NO2S | train | 94 |
C19H23NO3S3 | train | 5 |
C19H23NO4 | train | 107 |
C19H23NO4S | train | 39 |
C19H23NO5 | train | 10 |
C19H23NO6S | train | 18 |
C19H23NOS | train | 40 |
C19H23O10PS | train | 21 |
C19H24BrN3O | train | 8 |
C19H24BrN3O3S | train | 14 |
C19H24BrN3O4 | train | 14 |
C19H24Cl2N2O4S | train | 13 |
C19H24Cl2N4O4 | train | 18 |
C19H24ClN3O | train | 5 |
C19H24ClN3O4 | train | 8 |
C19H24ClN3O5S | train | 5 |
C19H24ClNO4S | train | 5 |
C19H24F2N4O | train | 13 |
C19H24F3N3O3 | train | 44 |
C19H24FN3O2 | train | 61 |
C19H24FN3O3S | train | 8 |
C19H24FN5O | train | 8 |
C19H24FN5O2 | train | 8 |
C19H24FN5O3 | train | 16 |
C19H24FNO2 | train | 5 |
C19H24FNO4S | train | 8 |
C19H24N2 | train | 16 |
C19H24N2O2 | train | 85 |
C19H24N2O3 | train | 304 |
C19H24N2O3S | train | 13 |
C19H24N2O3S2 | train | 10 |
C19H24N2O4 | train | 133 |
C19H24N2O4S2 | train | 34 |
C19H24N2O5 | train | 21 |
C19H24N2O5S | train | 64 |
C19H24N2OS | train | 88 |
C19H24N4O | train | 239 |
C19H24N4O2 | train | 596 |
C19H24N4O2S | train | 59 |
C19H24N4O3S | train | 49 |
C19H24N4O4 | train | 81 |
C19H24N4O4S | train | 33 |
C19H24N4O5 | train | 84 |
C19H24N4O5S | train | 16 |
C19H24N4O5S2 | train | 13 |
C19H24N4OS | train | 60 |
C19H24N4S | train | 42 |
C19H24N6 | train | 59 |
C19H24N6O | train | 18 |
C19H24N6O2 | train | 47 |
C19H24N6O3 | train | 22 |
C19H24N6OS | train | 24 |
C19H24N6OS2 | train | 8 |
C19H24N6S | train | 6 |
C19H24N8 | train | 8 |
C19H24N8O | train | 27 |
C19H24NO3+ | train | 16 |
C19H24O10 | train | 20 |
C19H24O13 | train | 13 |
C19H24O3 | train | 14 |
C19H24O4 | train | 49 |
C19H24O4S | train | 4 |
C19H24O5 | train | 51 |
C19H24O6 | train | 67 |
C19H24O7 | train | 24 |
C19H24O8 | train | 26 |
C19H24O8S | train | 18 |
C19H24O9 | train | 13 |
C19H25BrN4O2S | train | 9 |
C19H25ClN2O2 | train | 16 |
C19H25ClN4O2 | train | 8 |
C19H25ClN4O3S | train | 10 |
C19H25ClO6 | train | 5 |
C19H25F3N2O2 | train | 32 |
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