formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C20H14O3 | train | 16 |
C20H14O4 | train | 72 |
C20H15BrN2O2S | train | 5 |
C20H15BrN2O5 | train | 14 |
C20H15BrN4O | train | 19 |
C20H15BrN4O2 | train | 5 |
C20H15BrN6O | train | 23 |
C20H15Cl2N5OS | train | 15 |
C20H15Cl3N2OS | train | 13 |
C20H15ClF2N2O2 | train | 24 |
C20H15ClF3N3O | train | 15 |
C20H15ClFN3O2 | train | 5 |
C20H15ClFN3O3S | train | 18 |
C20H15ClN2O2 | train | 15 |
C20H15ClN4 | train | 27 |
C20H15ClN4O | train | 10 |
C20H15ClN4O2S | train | 5 |
C20H15ClN6O2 | train | 5 |
C20H15F2N3O4S | train | 11 |
C20H15F2NO | train | 13 |
C20H15F2NO2S | train | 5 |
C20H15F2NO4 | train | 5 |
C20H15F3IN3O | train | 11 |
C20H15F3N2O5 | train | 16 |
C20H15F3N4O2 | train | 34 |
C20H15F3N4O3 | train | 13 |
C20H15F3N4O3S | train | 14 |
C20H15F3N4O5 | train | 13 |
C20H15F3N6O3 | train | 18 |
C20H15F3N8 | train | 9 |
C20H15FN2O2S | train | 19 |
C20H15FN2O3S | train | 24 |
C20H15FN2O5S | train | 26 |
C20H15FN4O2S | train | 5 |
C20H15N3O | train | 40 |
C20H15N3O2 | train | 69 |
C20H15N3O3 | train | 14 |
C20H15N3O7S2 | train | 31 |
C20H15N3OS | train | 29 |
C20H15N5 | train | 25 |
C20H15N5O2 | train | 50 |
C20H15N5O3S2 | train | 13 |
C20H15N6O11S2+ | train | 5 |
C20H15NO3 | train | 38 |
C20H16Br2N2O3S | train | 14 |
C20H16Br2O3 | train | 13 |
C20H16BrF3N6O | train | 17 |
C20H16BrFN2O2 | train | 22 |
C20H16BrN3O2 | train | 10 |
C20H16Cl2F3N3O4S | train | 15 |
C20H16Cl2N2O2 | train | 18 |
C20H16Cl2N2O3S | train | 10 |
C20H16ClFN4O2S | train | 10 |
C20H16ClFN4O3 | train | 8 |
C20H16ClN3O5 | train | 5 |
C20H16ClN5O | train | 16 |
C20H16ClN5O2 | train | 18 |
C20H16ClN5O2S | train | 5 |
C20H16ClN5O3 | train | 26 |
C20H16ClN7O2 | train | 16 |
C20H16ClNO4S | train | 5 |
C20H16ClNO5 | train | 13 |
C20H16F3N3O3 | train | 29 |
C20H16F3N3O3S | train | 5 |
C20H16F4N4O3 | train | 13 |
C20H16FN3O3S | train | 10 |
C20H16FN5O2 | train | 65 |
C20H16FN5O3 | train | 13 |
C20H16FN5O3S | train | 12 |
C20H16FNO2 | train | 5 |
C20H16N2O | train | 41 |
C20H16N2O2S | train | 47 |
C20H16N2O4 | train | 47 |
C20H16N2O4S | train | 21 |
C20H16N2O5 | train | 23 |
C20H16N2O5S | train | 21 |
C20H16N2OS | train | 9 |
C20H16N4 | train | 10 |
C20H16N4O | train | 47 |
C20H16N4O2 | train | 70 |
C20H16N4O2S | train | 26 |
C20H16N4OS | train | 5 |
C20H16N4OS2 | train | 16 |
C20H16N6O | train | 20 |
C20H16N6S | train | 40 |
C20H16N8Se | train | 5 |
C20H16NO4+ | train | 6 |
C20H16O12 | train | 8 |
C20H16O3 | train | 35 |
C20H16O4 | train | 25 |
C20H16O5 | train | 42 |
C20H16O6 | train | 15 |
C20H16O7 | train | 5 |
C20H17BrN2O2 | train | 8 |
C20H17BrN2O3 | train | 18 |
C20H17BrN2O3S | train | 10 |
C20H17BrN4O2S | train | 5 |
C20H17BrN4O3 | train | 21 |
C20H17BrN4O3S | train | 13 |
C20H17BrO5S | train | 8 |
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