formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C12H16N4O4S | train | 8 |
C12H16N4OS | train | 36 |
C12H16N6O2 | train | 20 |
C12H16N6O2S | train | 34 |
C12H16N6O4 | train | 6 |
C12H16N8 | train | 21 |
C12H16O4S2 | train | 15 |
C12H16O5S | train | 5 |
C12H16O7 | train | 15 |
C12H17BrN2O2S | train | 28 |
C12H17BrN2O3 | train | 5 |
C12H17BrN4O | train | 32 |
C12H17BrN4O2 | train | 10 |
C12H17ClN2O2S | train | 10 |
C12H17ClN2O3 | train | 5 |
C12H17ClN2O3S | train | 14 |
C12H17ClN2O4S | train | 18 |
C12H17ClN4O2 | train | 5 |
C12H17ClN4O2S | train | 8 |
C12H17ClN6O2 | train | 25 |
C12H17F2N3O2 | train | 10 |
C12H17F2NO3 | train | 8 |
C12H17F3N2O3 | train | 10 |
C12H17F3N4O | train | 44 |
C12H17F3N4O3 | train | 8 |
C12H17F3N4O3S | train | 8 |
C12H17F3N4O4S | train | 5 |
C12H17FN4O2S | train | 16 |
C12H17IN6 | train | 13 |
C12H17N3O3 | train | 220 |
C12H17N3O4 | train | 36 |
C12H17N3O4S | train | 23 |
C12H17N3O5S | train | 13 |
C12H17N3OS | train | 8 |
C12H17N3OS3 | train | 10 |
C12H17N4OS+ | train | 28 |
C12H17N5O | train | 5 |
C12H17N5O2 | train | 16 |
C12H17N5O2S | train | 31 |
C12H17N5O3S | train | 16 |
C12H17N5O4 | train | 25 |
C12H17N5O5 | train | 13 |
C12H17N7O7S | train | 10 |
C12H17NO | train | 21 |
C12H17NO2 | train | 50 |
C12H17NO2S | train | 32 |
C12H17NO3 | train | 154 |
C12H17NO4S | train | 38 |
C12H17NO4S2 | train | 18 |
C12H17NO5S | train | 16 |
C12H17NO5S2 | train | 31 |
C12H17NO6S | train | 39 |
C12H18BrN3 | train | 8 |
C12H18BrN3O | train | 8 |
C12H18ClN3O | train | 13 |
C12H18ClN3O2 | train | 13 |
C12H18ClN7O | train | 21 |
C12H18ClNO | train | 24 |
C12H18ClNO2 | train | 10 |
C12H18ClNO3S | train | 5 |
C12H18F2N4O3S | train | 18 |
C12H18F3N3O2 | train | 7 |
C12H18FN3O | train | 8 |
C12H18FN3O2S | train | 8 |
C12H18FNO4 | train | 8 |
C12H18N2O2S | train | 37 |
C12H18N2O2S2 | train | 5 |
C12H18N2O3S | train | 113 |
C12H18N2O4 | train | 28 |
C12H18N2O4S | train | 31 |
C12H18N2O5 | train | 8 |
C12H18N2O5S | train | 15 |
C12H18N2O5S2 | train | 15 |
C12H18N2O7S2 | train | 5 |
C12H18N4O2 | train | 96 |
C12H18N4O2S | train | 5 |
C12H18N4O2S3 | train | 15 |
C12H18N4O3 | train | 20 |
C12H18N4O3S | train | 20 |
C12H18N4O4PS+ | train | 10 |
C12H18N4O4S | train | 20 |
C12H18N6O | train | 73 |
C12H18N6O2S | train | 76 |
C12H18N6O3 | train | 5 |
C12H18N8S | train | 8 |
C12H18O11 | train | 12 |
C12H18O3 | train | 5 |
C12H18O4 | train | 13 |
C12H19BrN2O2S | train | 8 |
C12H19Cl3O8 | train | 13 |
C12H19F2N5O | train | 8 |
C12H19F2NO4 | train | 8 |
C12H19F3N2O2S | train | 5 |
C12H19F3N2O4 | train | 18 |
C12H19F3N4O2S | train | 12 |
C12H19FN4O2S | train | 8 |
C12H19N2O2+ | train | 22 |
C12H19N3O2 | train | 23 |
C12H19N3O2S | train | 50 |
C12H19N3O2S2 | train | 16 |
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