formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C23H20F2N2O4 | train | 16 |
C23H20F2N5O5PS | train | 32 |
C23H20F3N5O | train | 9 |
C23H20F3N5O2S2 | train | 47 |
C23H20FN3O4 | train | 5 |
C23H20FN3O5 | train | 15 |
C23H20FN5O2 | train | 19 |
C23H20FN7O | train | 10 |
C23H20FNO5 | train | 13 |
C23H20N2O2 | train | 26 |
C23H20N2O2S | train | 13 |
C23H20N2O3 | train | 12 |
C23H20N2O3S | train | 26 |
C23H20N2O4 | train | 65 |
C23H20N2O4S | train | 8 |
C23H20N2O5 | train | 36 |
C23H20N2O5S | train | 8 |
C23H20N2O6 | train | 13 |
C23H20N4O | train | 31 |
C23H20N4O2S2 | train | 5 |
C23H20N4O3 | train | 30 |
C23H20N4O3S | train | 10 |
C23H20N4O4 | train | 8 |
C23H20N4O5 | train | 15 |
C23H20N4OS2 | train | 8 |
C23H20N6O | train | 75 |
C23H20O11 | train | 18 |
C23H20O3 | train | 5 |
C23H20O5 | train | 16 |
C23H21BrN2O2 | train | 10 |
C23H21Cl2FN4O3 | train | 21 |
C23H21Cl3N2O3 | train | 7 |
C23H21ClN2O3 | train | 20 |
C23H21ClN2O4S | train | 17 |
C23H21ClN2O5 | train | 18 |
C23H21ClN2O6S | train | 17 |
C23H21ClN4O3 | train | 44 |
C23H21ClN4O4 | train | 23 |
C23H21F2N3O2 | train | 27 |
C23H21F2N3O2S | train | 12 |
C23H21F3N4O2 | train | 16 |
C23H21F3N6S | train | 21 |
C23H21FN2O3 | train | 17 |
C23H21FN2O3S | train | 13 |
C23H21FN2O5 | train | 5 |
C23H21FN4O4 | train | 21 |
C23H21FN6O | train | 13 |
C23H21FN6O2 | train | 25 |
C23H21IN2O3 | train | 13 |
C23H21N3O | train | 13 |
C23H21N3O2S | train | 16 |
C23H21N3O3 | train | 23 |
C23H21N3O3S | train | 56 |
C23H21N3O4 | train | 50 |
C23H21N3O4S | train | 45 |
C23H21N5O | train | 5 |
C23H21N5O2 | train | 24 |
C23H21N5O3 | train | 45 |
C23H21N5O3S | train | 49 |
C23H21N5O4 | train | 49 |
C23H21N5OS | train | 16 |
C23H21N7O | train | 20 |
C23H21N7O3 | train | 13 |
C23H21N7OS | train | 26 |
C23H21NO | train | 16 |
C23H21NO2 | train | 25 |
C23H21NO5 | train | 10 |
C23H21NO7S2 | train | 8 |
C23H21NO8 | train | 5 |
C23H22Cl2FN5O3 | train | 10 |
C23H22ClFN4O2 | train | 8 |
C23H22ClN3O2 | train | 5 |
C23H22ClN3O4 | train | 24 |
C23H22ClN3O5 | train | 16 |
C23H22ClN5O | train | 5 |
C23H22ClN5O2 | train | 39 |
C23H22ClN5O3 | train | 32 |
C23H22ClNO5 | train | 24 |
C23H22F2N2O4 | train | 13 |
C23H22F2N4O | train | 8 |
C23H22F3N3O2 | train | 17 |
C23H22F3N3O3 | train | 26 |
C23H22F3N3O5 | train | 21 |
C23H22F3N5O | train | 22 |
C23H22F3N5OS | train | 13 |
C23H22F4N6O2 | train | 13 |
C23H22FN3O2 | train | 21 |
C23H22FN3O2S | train | 21 |
C23H22FN3O3 | train | 22 |
C23H22FN3O4 | train | 32 |
C23H22FN3O4S | train | 6 |
C23H22FN3O5 | train | 13 |
C23H22FN3O7 | train | 5 |
C23H22FN5O | train | 13 |
C23H22FN5O2 | train | 13 |
C23H22FN5O4S | train | 22 |
C23H22FN7O3 | train | 19 |
C23H22FNO4 | train | 13 |
C23H22N2O2 | train | 27 |
C23H22N2O3 | train | 39 |
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