formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C14H16N6O2 | train | 98 |
C14H16N6O2S2 | train | 5 |
C14H16N6O3 | train | 9 |
C14H16N6O4S | train | 13 |
C14H16N6OS | train | 29 |
C14H16N6OS2 | train | 10 |
C14H16N6S | train | 24 |
C14H16N8O | train | 23 |
C14H16N8OS | train | 15 |
C14H16NO3+ | train | 8 |
C14H16O3 | train | 26 |
C14H16O4 | train | 20 |
C14H16O4S | train | 3 |
C14H16O5 | train | 34 |
C14H16O6 | train | 3 |
C14H16O8 | train | 10 |
C14H16O9 | train | 21 |
C14H17BrN2O | train | 53 |
C14H17BrN2O3S | train | 5 |
C14H17BrN2OS | train | 5 |
C14H17BrN4 | train | 8 |
C14H17BrN4O | train | 66 |
C14H17BrN6O2S3 | train | 10 |
C14H17Cl2N3O | train | 10 |
C14H17Cl2N3O2 | train | 42 |
C14H17Cl2N3O2S | train | 16 |
C14H17Cl2N3O3 | train | 5 |
C14H17Cl2NO2 | train | 18 |
C14H17Cl2NO3 | train | 13 |
C14H17ClFNOS | train | 8 |
C14H17ClN2O2 | train | 23 |
C14H17ClN2O2S | train | 6 |
C14H17ClN4O2S | train | 5 |
C14H17ClN4S | train | 16 |
C14H17ClN6O2S | train | 18 |
C14H17F2N3O2S | train | 13 |
C14H17F2N3O3S | train | 23 |
C14H17F2N3OS | train | 8 |
C14H17F2N5O | train | 12 |
C14H17F2N5OS | train | 8 |
C14H17F2NO3 | train | 8 |
C14H17F2NO4S | train | 8 |
C14H17F3N2O2 | train | 52 |
C14H17F3N2O2S | train | 21 |
C14H17F3N2O3 | train | 84 |
C14H17F3N2OS | train | 8 |
C14H17F3N6 | train | 9 |
C14H17F4NO2 | train | 8 |
C14H17FN2O2 | train | 25 |
C14H17FN2O3S | train | 13 |
C14H17FN2O4 | train | 18 |
C14H17FN4O | train | 14 |
C14H17FN4O2S | train | 56 |
C14H17FN4O3 | train | 25 |
C14H17FN4O3S | train | 49 |
C14H17FN6 | train | 8 |
C14H17FN6O | train | 13 |
C14H17IN4O2 | train | 8 |
C14H17IO3 | train | 16 |
C14H17N3O | train | 8 |
C14H17N3O2 | train | 156 |
C14H17N3O2S | train | 111 |
C14H17N3O2S2 | train | 44 |
C14H17N3O3 | train | 76 |
C14H17N3O3S | train | 294 |
C14H17N3O4S | train | 150 |
C14H17N3O5S | train | 79 |
C14H17N3OS | train | 21 |
C14H17N3OS2 | train | 32 |
C14H17N5 | train | 29 |
C14H17N5O | train | 21 |
C14H17N5O2 | train | 144 |
C14H17N5O2S | train | 28 |
C14H17N5O2S2 | train | 15 |
C14H17N5O3S | train | 35 |
C14H17N7 | train | 13 |
C14H17N7S | train | 11 |
C14H17NO | train | 16 |
C14H17NO2 | train | 8 |
C14H17NO2S3 | train | 10 |
C14H17NO3 | train | 301 |
C14H17NO3S2 | train | 1 |
C14H17NO4 | train | 239 |
C14H17NO4S | train | 24 |
C14H17NO4S2 | train | 20 |
C14H17NO5 | train | 30 |
C14H17NO5S | train | 17 |
C14H17NO6S | train | 8 |
C14H17NO9 | train | 25 |
C14H18BrClN2O | train | 8 |
C14H18BrN3O | train | 13 |
C14H18BrN3O2 | train | 19 |
C14H18BrN3O2S | train | 8 |
C14H18BrN5 | train | 8 |
C14H18BrN5O | train | 5 |
C14H18BrNO2 | train | 18 |
C14H18BrNO2S | train | 5 |
C14H18BrNO3S2 | train | 20 |
C14H18BrNOS | train | 21 |
C14H18Cl2N2O | train | 33 |
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