formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C17H16ClNOS | train | 8 |
C17H16F2N2O2 | train | 21 |
C17H16F2N2O3 | train | 23 |
C17H16F2N2O4S3 | train | 8 |
C17H16F2N4O2 | train | 92 |
C17H16F2N4O2S2 | train | 22 |
C17H16F2N6O2 | train | 18 |
C17H16F3N3O2 | train | 24 |
C17H16F3N5O | train | 32 |
C17H16F3N5O2 | train | 19 |
C17H16F3NO3S | train | 5 |
C17H16F4N4O | train | 8 |
C17H16F4N4O3S | train | 29 |
C17H16F6N2O | train | 35 |
C17H16FN3 | train | 6 |
C17H16FN3O2 | train | 71 |
C17H16FN3O3 | train | 34 |
C17H16FN3O3S | train | 10 |
C17H16FN3O3S2 | train | 5 |
C17H16FN3O4S2 | train | 5 |
C17H16FN3OS | train | 57 |
C17H16FN3S | train | 33 |
C17H16FN5 | train | 13 |
C17H16FN5O | train | 81 |
C17H16FN6O6P | train | 26 |
C17H16FNO3 | train | 36 |
C17H16FNO4S | train | 5 |
C17H16N2O2 | train | 13 |
C17H16N2O2S | train | 220 |
C17H16N2O2S2 | train | 31 |
C17H16N2O3 | train | 48 |
C17H16N2O3S2 | train | 15 |
C17H16N2O4S | train | 46 |
C17H16N2O4S3 | train | 6 |
C17H16N2O5 | train | 26 |
C17H16N2O5S | train | 8 |
C17H16N2OS2 | train | 141 |
C17H16N4O | train | 40 |
C17H16N4O2S2 | train | 5 |
C17H16N4O3 | train | 182 |
C17H16N4O3S | train | 45 |
C17H16N4O4 | train | 73 |
C17H16N4O5S | train | 28 |
C17H16N4OS | train | 207 |
C17H16N4S | train | 29 |
C17H16N4S2 | train | 26 |
C17H16N6 | train | 16 |
C17H16N6O3S | train | 11 |
C17H16N6S | train | 52 |
C17H16N8 | train | 22 |
C17H16N8O | train | 5 |
C17H16O2 | train | 11 |
C17H16O3 | train | 24 |
C17H16O4 | train | 66 |
C17H16O8 | train | 25 |
C17H17BrF3N7O2S | train | 15 |
C17H17BrN2O | train | 28 |
C17H17BrN2O2 | train | 25 |
C17H17BrN2O3 | train | 5 |
C17H17BrN4O | train | 11 |
C17H17BrN6 | train | 10 |
C17H17BrN6O2 | train | 5 |
C17H17BrO3 | train | 5 |
C17H17Cl2FN4O4S | train | 10 |
C17H17Cl2N | train | 13 |
C17H17Cl2N3O3S | train | 10 |
C17H17Cl2N5O | train | 5 |
C17H17Cl2NO | train | 16 |
C17H17Cl2NO2 | train | 5 |
C17H17ClF3N3O2 | train | 5 |
C17H17ClFN3O | train | 8 |
C17H17ClFN3O2 | train | 15 |
C17H17ClFN3O3 | train | 5 |
C17H17ClFN3OS | train | 5 |
C17H17ClFNO | train | 8 |
C17H17ClFNO2S | train | 1 |
C17H17ClFNO3 | train | 5 |
C17H17ClN2O2 | train | 80 |
C17H17ClN2O2S | train | 21 |
C17H17ClN2O2S3 | train | 13 |
C17H17ClN2O3 | train | 84 |
C17H17ClN2O3S | train | 10 |
C17H17ClN2O3S2 | train | 8 |
C17H17ClN2OS | train | 13 |
C17H17ClN4 | train | 24 |
C17H17ClN4O4S | train | 5 |
C17H17ClN6 | train | 8 |
C17H17ClN6O | train | 13 |
C17H17ClN6O3 | train | 8 |
C17H17ClO6 | train | 21 |
C17H17F2N3O3 | train | 18 |
C17H17F2N3O4S | train | 13 |
C17H17F2N5O | train | 8 |
C17H17F2N5O2 | train | 8 |
C17H17F2N5O3S | train | 18 |
C17H17F2NO2 | train | 8 |
C17H17F3N10 | train | 9 |
C17H17F3N2O2 | train | 65 |
C17H17F3N2O2S | train | 22 |
C17H17F3N2O3 | train | 23 |
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