formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C13H21NO5 | train | 6 |
C13H21NO6S | train | 16 |
C13H22F3N3O2 | train | 19 |
C13H22FNO4 | train | 5 |
C13H22N2O2S2 | train | 8 |
C13H22N2O3 | train | 108 |
C13H22N2O4 | train | 18 |
C13H22N2O4S | train | 54 |
C13H22N4O | train | 79 |
C13H22N4O2 | train | 97 |
C13H22N4O2S | train | 8 |
C13H22N4O2S2 | train | 8 |
C13H22N4O3 | train | 13 |
C13H22N4O3S | train | 66 |
C13H22N4O4S | train | 58 |
C13H22N6 | train | 8 |
C13H22N6O2S | train | 14 |
C13H22N6O7 | train | 15 |
C13H22N6S | train | 13 |
C13H22O4 | train | 9 |
C13H22O6 | train | 19 |
C13H23N3O2 | train | 13 |
C13H23N3O3 | train | 8 |
C13H23N3O3S | train | 45 |
C13H23N5O2S | train | 13 |
C13H23NO4 | train | 94 |
C13H23NO4S | train | 13 |
C13H23NO5S | train | 13 |
C13H23NO6 | train | 13 |
C13H23NO6S | train | 8 |
C13H24N2O11 | train | 13 |
C13H24N2O2 | train | 21 |
C13H24N2O3 | train | 39 |
C13H24N2O3S | train | 25 |
C13H24N2O3S2 | train | 16 |
C13H24N2O4 | train | 16 |
C13H24N2O4S | train | 62 |
C13H24N4O2 | train | 5 |
C13H24N4O3 | train | 35 |
C13H24O4 | train | 8 |
C13H24O5 | train | 20 |
C13H24O6 | train | 8 |
C13H25N3O2 | train | 8 |
C13H25N3O2S | train | 8 |
C13H25N3O3S | train | 8 |
C13H25N3O4S | train | 43 |
C13H25N5O2S | train | 41 |
C13H25NO3S | train | 8 |
C13H26N2O3S | train | 13 |
C13H26N2O4 | train | 33 |
C13H26N4O3S | train | 13 |
C13H26NO4+ | train | 8 |
C13H27N3O2 | train | 8 |
C13H4Cl2F6N4O4 | train | 8 |
C13H5F3N4O5 | train | 8 |
C13H6Cl5NO3 | train | 8 |
C13H6F3N5S | train | 5 |
C13H7BrN4OS | train | 10 |
C13H7BrO2S | train | 16 |
C13H7Cl2NO2S | train | 5 |
C13H7ClF3N5 | train | 13 |
C13H7ClN2O4S | train | 16 |
C13H7ClN6S | train | 5 |
C13H7F3INO2 | train | 8 |
C13H7F3N6S2 | train | 5 |
C13H7F6NOS | train | 8 |
C13H8BrClN2 | train | 36 |
C13H8BrClN2O3S2 | train | 5 |
C13H8BrN3O2 | train | 18 |
C13H8BrNO3 | train | 20 |
C13H8Cl2N2 | train | 8 |
C13H8Cl2N2OS | train | 28 |
C13H8Cl2N4O2 | train | 7 |
C13H8Cl2N4OS | train | 13 |
C13H8Cl2O4S | train | 5 |
C13H8ClN3O2 | train | 17 |
C13H8ClN5O | train | 8 |
C13H8F2N2O4S | train | 8 |
C13H8F2N2OS | train | 16 |
C13H8F2O3 | train | 13 |
C13H8F3N3O2S | train | 9 |
C13H8F3N3O3 | train | 10 |
C13H8F3N3S2 | train | 16 |
C13H8F3N5OS | train | 13 |
C13H8FN3O3S | train | 13 |
C13H8FN5OS | train | 8 |
C13H8N2O3 | train | 11 |
C13H8N2O3S | train | 17 |
C13H8N2OS | train | 5 |
C13H8N4OS | train | 10 |
C13H8N6 | train | 29 |
C13H8O2 | train | 5 |
C13H8O3 | train | 9 |
C13H8O5 | train | 16 |
C13H8O8 | train | 5 |
C13H9BrClNO2 | train | 8 |
C13H9BrN2O2 | train | 5 |
C13H9BrN2O2S | train | 5 |
C13H9BrN2O3 | train | 8 |
C13H9BrN2O4 | train | 5 |
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