formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C13H14F3N5O | train | 50 |
C13H14F3N5O2 | train | 26 |
C13H14F3N5OS | train | 24 |
C13H14F3N5S | train | 8 |
C13H14F3N7O | train | 13 |
C13H14F3NO3 | train | 38 |
C13H14FN3O2S | train | 8 |
C13H14FN3O3 | train | 14 |
C13H14FN3O3S | train | 21 |
C13H14FN5O2 | train | 21 |
C13H14FN5O3S | train | 13 |
C13H14FNO3 | train | 94 |
C13H14FNO3S2 | train | 10 |
C13H14FNO4 | train | 31 |
C13H14N2 | train | 36 |
C13H14N2O | train | 11 |
C13H14N2O2 | train | 121 |
C13H14N2O2S | train | 61 |
C13H14N2O3 | train | 39 |
C13H14N2O3S | train | 26 |
C13H14N2O3S2 | train | 29 |
C13H14N2O4 | train | 5 |
C13H14N2O4S2 | train | 20 |
C13H14N2O5S | train | 16 |
C13H14N4O | train | 5 |
C13H14N4O2 | train | 44 |
C13H14N4O2S | train | 36 |
C13H14N4O3S2 | train | 49 |
C13H14N4O4 | train | 39 |
C13H14N4OS | train | 49 |
C13H14N4OS2 | train | 5 |
C13H14N4S | train | 8 |
C13H14N6O | train | 5 |
C13H14N6O2S | train | 36 |
C13H14N6OS2 | train | 28 |
C13H14N6S | train | 8 |
C13H14N8O2 | train | 10 |
C13H14NOS+ | train | 24 |
C13H14O2 | train | 5 |
C13H14O4 | train | 31 |
C13H14O6 | train | 8 |
C13H14O9 | train | 8 |
C13H15BrFN3O | train | 8 |
C13H15BrFN5 | train | 8 |
C13H15BrFNO3 | train | 18 |
C13H15BrFNO3S | train | 8 |
C13H15BrN2 | train | 10 |
C13H15BrN2O2S | train | 5 |
C13H15BrN2O2S2 | train | 13 |
C13H15BrN2O3 | train | 10 |
C13H15BrN4 | train | 13 |
C13H15BrN4O2 | train | 52 |
C13H15BrO4 | train | 8 |
C13H15Cl2N3 | train | 5 |
C13H15Cl2N5O2 | train | 5 |
C13H15ClFNO4 | train | 13 |
C13H15ClFNO4S | train | 18 |
C13H15ClN2O | train | 8 |
C13H15ClN2O3 | train | 13 |
C13H15ClN2O4S | train | 10 |
C13H15ClN2O5S | train | 13 |
C13H15ClN4O | train | 46 |
C13H15ClN4O5 | train | 5 |
C13H15ClN4O5S | train | 29 |
C13H15ClN6OS | train | 13 |
C13H15F2N3O2S | train | 13 |
C13H15F2NO2 | train | 13 |
C13H15F2NO3 | train | 8 |
C13H15F2NO3S | train | 24 |
C13H15F2NO4 | train | 16 |
C13H15F3N2O | train | 5 |
C13H15F3N2O2 | train | 31 |
C13H15F3N2O3S | train | 23 |
C13H15F3N2O4S | train | 13 |
C13H15F3N4O | train | 21 |
C13H15F3N4O2 | train | 27 |
C13H15F3N4O2S | train | 21 |
C13H15F3N6O | train | 29 |
C13H15FN2O3 | train | 40 |
C13H15FN4O | train | 5 |
C13H15FN4O2 | train | 13 |
C13H15FN4O2S | train | 22 |
C13H15FO3 | train | 16 |
C13H15N3O2 | train | 77 |
C13H15N3O2S | train | 76 |
C13H15N3O3 | train | 50 |
C13H15N3O3S | train | 36 |
C13H15N3O4 | train | 34 |
C13H15N3O4S | train | 76 |
C13H15N3O5 | train | 27 |
C13H15N3O5S | train | 18 |
C13H15N3OS2 | train | 8 |
C13H15N5O | train | 10 |
C13H15N5O2 | train | 39 |
C13H15N5O2S | train | 18 |
C13H15N5O3 | train | 23 |
C13H15N5O3S | train | 47 |
C13H15N5OS | train | 31 |
C13H15N5S2 | train | 13 |
C13H15N7 | train | 5 |
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