formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C20H19N5O3S | train | 23 |
C20H19N5O3S2 | train | 18 |
C20H19N5O4S | train | 15 |
C20H19N5OS | train | 21 |
C20H19N7 | train | 5 |
C20H19N7O | train | 13 |
C20H19N7O2 | train | 18 |
C20H19NO2S | train | 11 |
C20H19NO3 | train | 190 |
C20H19NO3S | train | 11 |
C20H19NO4 | train | 74 |
C20H19NOS | train | 28 |
C20H20BrClN2O | train | 5 |
C20H20BrN3 | train | 5 |
C20H20BrN3O2 | train | 25 |
C20H20BrN3O2S | train | 3 |
C20H20BrN3O4 | train | 8 |
C20H20BrN3O4S | train | 50 |
C20H20BrN5O2 | train | 10 |
C20H20BrNO4 | train | 8 |
C20H20Cl2N2O3 | train | 23 |
C20H20Cl2N2O4 | train | 26 |
C20H20Cl2N4OS | train | 8 |
C20H20ClF2N3O3S | train | 8 |
C20H20ClFN2O3S | train | 13 |
C20H20ClFN4O | train | 23 |
C20H20ClFN4O3 | train | 44 |
C20H20ClFN4O3S2 | train | 13 |
C20H20ClFN6O2 | train | 11 |
C20H20ClN3 | train | 15 |
C20H20ClN3O2S | train | 29 |
C20H20ClN3O3 | train | 5 |
C20H20ClN3O3S | train | 44 |
C20H20ClN3O4S | train | 8 |
C20H20ClN3O6S | train | 16 |
C20H20ClN5O2 | train | 28 |
C20H20ClN5O3 | train | 42 |
C20H20ClN5OS | train | 13 |
C20H20ClNO2 | train | 34 |
C20H20ClNO5S3 | train | 5 |
C20H20F2N2O2 | train | 20 |
C20H20F2N2O3S | train | 12 |
C20H20F2N2O4S | train | 19 |
C20H20F2N4O2 | train | 13 |
C20H20F2N4O3S | train | 8 |
C20H20F2N4O4S | train | 18 |
C20H20F3N3O2 | train | 29 |
C20H20F3N3O3 | train | 46 |
C20H20F3N3O3S | train | 9 |
C20H20F3N5O2 | train | 45 |
C20H20F3N7 | train | 5 |
C20H20FN3O | train | 46 |
C20H20FN3O3 | train | 39 |
C20H20FN5 | train | 8 |
C20H20FN5O3 | train | 18 |
C20H20FN5O3S | train | 21 |
C20H20FN5OS | train | 16 |
C20H20FN7O2 | train | 5 |
C20H20FN7O3S | train | 8 |
C20H20FNO | train | 16 |
C20H20FNO2 | train | 5 |
C20H20FNO3 | train | 18 |
C20H20FNO3S | train | 40 |
C20H20FNO4 | train | 13 |
C20H20N2O | train | 100 |
C20H20N2O2 | train | 312 |
C20H20N2O2S | train | 8 |
C20H20N2O2S2 | train | 13 |
C20H20N2O3S | train | 53 |
C20H20N2O4 | train | 106 |
C20H20N2O5 | train | 15 |
C20H20N2O5S | train | 16 |
C20H20N2O6 | train | 10 |
C20H20N2O6S3 | train | 5 |
C20H20N2OS | train | 70 |
C20H20N3O+ | train | 6 |
C20H20N4 | train | 36 |
C20H20N4O | train | 151 |
C20H20N4O2 | train | 262 |
C20H20N4O2S | train | 31 |
C20H20N4O2S2 | train | 5 |
C20H20N4O3 | train | 92 |
C20H20N4O3S | train | 39 |
C20H20N4O4 | train | 34 |
C20H20N4O4S | train | 39 |
C20H20N4O4S2 | train | 8 |
C20H20N4O5S | train | 10 |
C20H20N4S | train | 6 |
C20H20N6 | train | 66 |
C20H20N6O | train | 18 |
C20H20N6O2 | train | 52 |
C20H20N6O3S | train | 13 |
C20H20N6O4 | train | 13 |
C20H20N6O4S | train | 13 |
C20H20N6O7S4 | train | 37 |
C20H20N8O2S | train | 16 |
C20H20NO5+ | train | 8 |
C20H20O11 | train | 41 |
C20H20O12 | train | 18 |
C20H20O14 | train | 38 |
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