formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C16H12ClNO | train | 18 |
C16H12ClNO3 | train | 5 |
C16H12ClNOS | train | 16 |
C16H12F2N2O2 | train | 18 |
C16H12F2N2O3 | train | 5 |
C16H12F2N4OS | train | 23 |
C16H12F3N3O | train | 19 |
C16H12F3N3S | train | 8 |
C16H12F3NO3 | train | 23 |
C16H12F4N2O3S2 | train | 8 |
C16H12F5N3O | train | 5 |
C16H12FN3O2S | train | 34 |
C16H12FN3S | train | 6 |
C16H12FN5O | train | 38 |
C16H12FN5O2 | train | 8 |
C16H12FNO3S | train | 8 |
C16H12FNO4 | train | 5 |
C16H12FNO5 | train | 5 |
C16H12FNO5S2 | train | 8 |
C16H12N2 | train | 8 |
C16H12N2O | train | 8 |
C16H12N2O2S2 | train | 28 |
C16H12N2O3S | train | 61 |
C16H12N2O4S | train | 25 |
C16H12N2O7S2 | train | 5 |
C16H12N4O | train | 8 |
C16H12N4O2S | train | 25 |
C16H12N4O3S | train | 15 |
C16H12N4O5S | train | 13 |
C16H12N4OS | train | 32 |
C16H12N4S | train | 16 |
C16H12N4S2 | train | 24 |
C16H12N6O | train | 21 |
C16H12N6O2 | train | 13 |
C16H12N6S | train | 13 |
C16H12N8O | train | 23 |
C16H12NO3+ | train | 5 |
C16H12O2 | train | 6 |
C16H12O4 | train | 101 |
C16H12O5 | train | 165 |
C16H12O7 | train | 86 |
C16H12O7S | train | 10 |
C16H12O8 | train | 5 |
C16H13Br2N3O3 | train | 12 |
C16H13BrClNO2 | train | 5 |
C16H13BrF2N2O4 | train | 13 |
C16H13BrF3IN2O4 | train | 10 |
C16H13BrF3N5O | train | 18 |
C16H13BrN2 | train | 8 |
C16H13BrN2O2 | train | 22 |
C16H13BrN2O2S | train | 51 |
C16H13BrN2O3S2 | train | 5 |
C16H13BrN2O4S | train | 10 |
C16H13BrN2O4S2 | train | 6 |
C16H13Cl2N3O | train | 5 |
C16H13Cl2N3O2 | train | 21 |
C16H13Cl2NO | train | 10 |
C16H13Cl2NO3 | train | 10 |
C16H13Cl3N2OS | train | 16 |
C16H13ClF2N2O | train | 5 |
C16H13ClF3N3O3S2 | train | 8 |
C16H13ClF3NO | train | 4 |
C16H13ClFN3O2S | train | 8 |
C16H13ClN2O2 | train | 58 |
C16H13ClN2O2S | train | 61 |
C16H13ClN2O3S | train | 48 |
C16H13ClN2OS | train | 64 |
C16H13ClN2S | train | 36 |
C16H13ClN4 | train | 6 |
C16H13ClN4O | train | 70 |
C16H13ClN4O2 | train | 8 |
C16H13ClN4O3 | train | 41 |
C16H13ClN4OS | train | 18 |
C16H13ClO4S | train | 5 |
C16H13F2N3OS | train | 21 |
C16H13F2N5O2 | train | 19 |
C16H13F2N7 | train | 15 |
C16H13F2NO2 | train | 8 |
C16H13F2NO3 | train | 13 |
C16H13F2NO4 | train | 23 |
C16H13F3N2O | train | 25 |
C16H13F3N2O2S | train | 18 |
C16H13F3N2O3 | train | 21 |
C16H13F3N4 | train | 8 |
C16H13F3N4O | train | 25 |
C16H13F3N4O2S | train | 9 |
C16H13F3N4O3S | train | 10 |
C16H13F3N4OS | train | 26 |
C16H13F4N3O2 | train | 33 |
C16H13FN2O2S | train | 8 |
C16H13FN2O3 | train | 23 |
C16H13FN2O3S | train | 5 |
C16H13FN2O3S2 | train | 9 |
C16H13FN2O4S | train | 5 |
C16H13FN2OS | train | 33 |
C16H13FN4O | train | 18 |
C16H13FN4O2 | train | 46 |
C16H13IN2O3 | train | 5 |
C16H13N3O | train | 8 |
C16H13N3O2 | train | 26 |
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