formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C23H24FN5O | train | 5 |
C23H24FN5O3 | train | 8 |
C23H24FN7 | train | 12 |
C23H24N2O | train | 29 |
C23H24N2O2 | train | 29 |
C23H24N2O2S | train | 16 |
C23H24N2O3 | train | 13 |
C23H24N2O3S | train | 52 |
C23H24N2O4S | train | 104 |
C23H24N2O4S2 | train | 8 |
C23H24N2O5 | train | 18 |
C23H24N4O | train | 55 |
C23H24N4O2 | train | 47 |
C23H24N4O2S | train | 25 |
C23H24N4O3S | train | 66 |
C23H24N4O4 | train | 87 |
C23H24N4O4S | train | 40 |
C23H24N4O5 | train | 23 |
C23H24N4O5S | train | 10 |
C23H24N6 | train | 21 |
C23H24N6O | train | 57 |
C23H24N6O2 | train | 25 |
C23H24N6O3 | train | 13 |
C23H24N6O3S2 | train | 13 |
C23H24N8O2 | train | 18 |
C23H24N8O4S | train | 12 |
C23H24O10S | train | 5 |
C23H24O12 | train | 41 |
C23H24O13 | train | 5 |
C23H24O3 | train | 5 |
C23H24O4 | train | 47 |
C23H24O5 | train | 27 |
C23H24O6 | train | 45 |
C23H24O7 | train | 15 |
C23H25ClFN5 | train | 5 |
C23H25ClFN5O3 | train | 18 |
C23H25ClFN7O | train | 2 |
C23H25ClN2O3 | train | 14 |
C23H25ClN2O3S | train | 5 |
C23H25ClN2O4S | train | 26 |
C23H25ClN4O2S | train | 44 |
C23H25ClN4O3 | train | 8 |
C23H25ClN6O3 | train | 10 |
C23H25ClN8OS | train | 10 |
C23H25F2N3O3 | train | 5 |
C23H25F3N2OS | train | 16 |
C23H25F3N4O3 | train | 26 |
C23H25F3N4O3S | train | 14 |
C23H25F4N3O3S | train | 29 |
C23H25FN2O3 | train | 56 |
C23H25FN4O2 | train | 10 |
C23H25FN4O3 | train | 5 |
C23H25FN4O4 | train | 36 |
C23H25IN2O3 | train | 8 |
C23H25N2+ | train | 6 |
C23H25N3O | train | 32 |
C23H25N3O2 | train | 50 |
C23H25N3O3 | train | 140 |
C23H25N3O3S | train | 37 |
C23H25N3O4 | train | 50 |
C23H25N3O4S2 | train | 26 |
C23H25N3O6 | train | 29 |
C23H25N3O6S | train | 18 |
C23H25N5O | train | 28 |
C23H25N5O2 | train | 65 |
C23H25N5O3 | train | 81 |
C23H25N5O3S | train | 36 |
C23H25N5O4 | train | 26 |
C23H25N6O5S2+ | train | 5 |
C23H25N7 | train | 8 |
C23H25N7O2 | train | 36 |
C23H25N7O3 | train | 8 |
C23H25N7OS | train | 12 |
C23H25N9O | train | 10 |
C23H25N9O3S | train | 13 |
C23H25NO2 | train | 8 |
C23H25NO4S | train | 8 |
C23H25NO5S | train | 5 |
C23H25NO6 | train | 1 |
C23H26ClFN2O2 | train | 8 |
C23H26ClFN4O2 | train | 13 |
C23H26ClN3O2 | train | 20 |
C23H26ClN3O3 | train | 39 |
C23H26ClN3O4S | train | 24 |
C23H26ClN7O3 | train | 16 |
C23H26ClNO5 | train | 12 |
C23H26ClNO6 | train | 13 |
C23H26F2N6O | train | 5 |
C23H26F3N5O | train | 8 |
C23H26FN3O2 | train | 19 |
C23H26FN3O3S | train | 8 |
C23H26FN5O2 | train | 15 |
C23H26FN5O3 | train | 13 |
C23H26FN6O9P | train | 84 |
C23H26IN7O2S | train | 11 |
C23H26N2 | train | 8 |
C23H26N2O2 | train | 84 |
C23H26N2O3 | train | 36 |
C23H26N2O4 | train | 47 |
C23H26N2O5 | train | 55 |
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