formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C24H19BFNO5S | train | 6 |
C24H19Cl2F3N2O5S | train | 13 |
C24H19ClN4O3 | train | 12 |
C24H19ClN4O5 | train | 18 |
C24H19FN4O3 | train | 25 |
C24H19FN4O4S | train | 5 |
C24H19N | train | 4 |
C24H19N3O2 | train | 20 |
C24H19N3O3 | train | 32 |
C24H19N3O3S | train | 5 |
C24H19N3O6 | train | 5 |
C24H19N3O7S | train | 8 |
C24H19N5O2S | train | 9 |
C24H19NO5 | train | 50 |
C24H19NO7S | train | 13 |
C24H20Cl2FN5O2 | train | 14 |
C24H20Cl2N2OS | train | 16 |
C24H20ClN3O3 | train | 22 |
C24H20ClN3O4 | train | 10 |
C24H20ClN5O2 | train | 15 |
C24H20ClN5O3 | train | 5 |
C24H20ClN7OS | train | 16 |
C24H20FN3O3S | train | 10 |
C24H20FN3O5S | train | 20 |
C24H20FN5O2 | train | 49 |
C24H20FN5O2S | train | 8 |
C24H20N2O2S | train | 11 |
C24H20N2O3 | train | 10 |
C24H20N2O4 | train | 23 |
C24H20N2O4S2 | train | 13 |
C24H20N2O5 | train | 38 |
C24H20N4O | train | 29 |
C24H20N4O2 | train | 26 |
C24H20N4O2S | train | 48 |
C24H20N4O3 | train | 18 |
C24H20N4O3S | train | 5 |
C24H20N4O4 | train | 4 |
C24H20N4O5 | train | 9 |
C24H20N6O | train | 13 |
C24H20N6O2 | train | 25 |
C24H20N6O2S | train | 8 |
C24H20N6O3 | train | 51 |
C24H20O12 | train | 13 |
C24H21BrFN5O2 | train | 23 |
C24H21Cl2NO5 | train | 10 |
C24H21ClFN5O3 | train | 5 |
C24H21ClN3OS3+ | train | 8 |
C24H21ClN4O4 | train | 25 |
C24H21F2N5O | train | 21 |
C24H21F2NO3 | train | 49 |
C24H21F2NO4 | train | 13 |
C24H21F3N2O4S | train | 20 |
C24H21F3N6O | train | 13 |
C24H21F3N6O3 | train | 21 |
C24H21F6NO7 | train | 5 |
C24H21FN2O2 | train | 32 |
C24H21FN2O3 | train | 18 |
C24H21FN4O2S | train | 13 |
C24H21FN4O3 | train | 14 |
C24H21FN4OS | train | 21 |
C24H21N3 | train | 5 |
C24H21N3O2 | train | 69 |
C24H21N3O3S | train | 28 |
C24H21N3O4 | train | 26 |
C24H21N3O4S | train | 21 |
C24H21N3O5 | train | 13 |
C24H21N3O6S | train | 13 |
C24H21N3OS | train | 32 |
C24H21N5O | train | 8 |
C24H21N5O2S | train | 23 |
C24H21N5O4 | train | 89 |
C24H21N5O5 | train | 17 |
C24H21N5OS | train | 12 |
C24H21N7 | train | 44 |
C24H21NO7 | train | 13 |
C24H22Cl2N6O2 | train | 18 |
C24H22Cl2N6O3 | train | 13 |
C24H22ClF3N2O3S | train | 18 |
C24H22ClN3O3 | train | 23 |
C24H22ClN5O2 | train | 32 |
C24H22F2N2O2 | train | 8 |
C24H22F2N4O3S | train | 14 |
C24H22F2N6O3S | train | 34 |
C24H22F2N6OS | train | 19 |
C24H22FN3O3 | train | 21 |
C24H22FN3O4 | train | 8 |
C24H22FN3O4S | train | 21 |
C24H22FN5O3 | train | 29 |
C24H22FN5OS | train | 18 |
C24H22FNO5 | train | 5 |
C24H22N2O2 | train | 80 |
C24H22N2O4 | train | 5 |
C24H22N2O4S | train | 21 |
C24H22N2O5S2 | train | 13 |
C24H22N2O6 | train | 83 |
C24H22N2O6S | train | 5 |
C24H22N3O4S+ | train | 5 |
C24H22N4O | train | 21 |
C24H22N4O2 | train | 21 |
C24H22N4O3S | train | 76 |
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