formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C24H25ClN6O | train | 9 |
C24H25ClN6O2 | train | 21 |
C24H25F2N3O4 | train | 17 |
C24H25F2N5O3 | train | 26 |
C24H25F3N4O2 | train | 6 |
C24H25F3N6O | train | 9 |
C24H25F3N6S | train | 5 |
C24H25FN4O2 | train | 18 |
C24H25FN4O4 | train | 27 |
C24H25FN6O | train | 31 |
C24H25FN6O2 | train | 28 |
C24H25FO5S | train | 71 |
C24H25N3O3 | train | 10 |
C24H25N3O5 | train | 9 |
C24H25N3O5S | train | 10 |
C24H25N3O6 | train | 8 |
C24H25N5O | train | 38 |
C24H25N5O2S | train | 13 |
C24H25N5O3 | train | 79 |
C24H25N5O3S2 | train | 8 |
C24H25N5O4 | train | 60 |
C24H25N5O4S | train | 8 |
C24H25N5O5S | train | 16 |
C24H25N7 | train | 16 |
C24H25N7O | train | 8 |
C24H25N7O2 | train | 22 |
C24H25NO | train | 8 |
C24H25NO3 | train | 8 |
C24H25NO4 | train | 18 |
C24H25NO4S | train | 10 |
C24H25NO6S | train | 32 |
C24H26BrN3O3 | train | 11 |
C24H26ClF2N5O2 | train | 10 |
C24H26ClFN4O | train | 13 |
C24H26ClN3O2 | train | 17 |
C24H26ClN3O3 | train | 8 |
C24H26ClN5O3 | train | 11 |
C24H26F2N2O4 | train | 8 |
C24H26F2N4O3 | train | 4 |
C24H26F2N6O | train | 16 |
C24H26F3N7O2 | train | 18 |
C24H26FN3O2 | train | 8 |
C24H26FN3O3 | train | 8 |
C24H26FN5O4S | train | 12 |
C24H26FN7O3 | train | 42 |
C24H26FN7OS | train | 13 |
C24H26N2O2 | train | 18 |
C24H26N2O3 | train | 29 |
C24H26N2O4 | train | 76 |
C24H26N2O4S | train | 30 |
C24H26N2O5 | train | 25 |
C24H26N4O2 | train | 14 |
C24H26N4O2S | train | 26 |
C24H26N4O3 | train | 44 |
C24H26N4O3S | train | 26 |
C24H26N4O4 | train | 73 |
C24H26N4O5 | train | 18 |
C24H26N4O5S | train | 28 |
C24H26N4O6S | train | 13 |
C24H26N6O | train | 8 |
C24H26N6O2 | train | 13 |
C24H26N6O3 | train | 88 |
C24H26N6O3S | train | 17 |
C24H26N6OS | train | 8 |
C24H26O10 | train | 5 |
C24H26O13 | train | 95 |
C24H26O5S | train | 12 |
C24H26O6 | train | 54 |
C24H26O9 | train | 20 |
C24H27ClN2O4 | train | 8 |
C24H27F2N5O4 | train | 13 |
C24H27F2NO4 | train | 26 |
C24H27F3N8O3 | train | 31 |
C24H27FN2O | train | 8 |
C24H27FN2O2 | train | 7 |
C24H27FN2O3 | train | 5 |
C24H27FN2O4 | train | 16 |
C24H27FN4O2 | train | 16 |
C24H27FN6O | train | 5 |
C24H27N3O2 | train | 66 |
C24H27N3O3 | train | 31 |
C24H27N3O3S | train | 18 |
C24H27N3O3S2 | train | 13 |
C24H27N3O4 | train | 31 |
C24H27N3O5 | train | 25 |
C24H27N3O5S | train | 12 |
C24H27N3O6 | train | 5 |
C24H27N3O7 | train | 16 |
C24H27N3O7S | train | 16 |
C24H27N5O | train | 23 |
C24H27N5O2 | train | 25 |
C24H27N5O2S | train | 38 |
C24H27N5O3 | train | 57 |
C24H27N5O4S | train | 26 |
C24H27N7 | train | 16 |
C24H27N7O2 | train | 22 |
C24H27N7O3 | train | 16 |
C24H27N7O5 | train | 5 |
C24H27NO2 | train | 11 |
C24H27NO5 | train | 5 |
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