formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C12H11N3O3S | train | 10 |
C12H11N3O4S | train | 21 |
C12H11N3O4S2 | train | 26 |
C12H11N3O5S | train | 10 |
C12H11N5 | train | 21 |
C12H11N5O | train | 50 |
C12H11N5O2S | train | 13 |
C12H11N5O3 | train | 5 |
C12H11N5OS2 | train | 34 |
C12H11N7 | train | 12 |
C12H11N7O | train | 10 |
C12H11N7OS | train | 13 |
C12H11NO | train | 23 |
C12H11NO2 | train | 123 |
C12H11NO2S | train | 40 |
C12H11NO3 | train | 129 |
C12H11NO3S | train | 42 |
C12H11NO4 | train | 26 |
C12H11NO4S | train | 5 |
C12H11NO4S2 | train | 10 |
C12H11NO6S | train | 5 |
C12H12BrFN2O2S | train | 5 |
C12H12BrN3O2 | train | 23 |
C12H12BrN3OS | train | 5 |
C12H12BrN5 | train | 8 |
C12H12BrN5S | train | 5 |
C12H12BrNO2S2 | train | 10 |
C12H12BrNO3S | train | 42 |
C12H12BrNO4 | train | 17 |
C12H12BrNO4S2 | train | 5 |
C12H12Cl2N2O3S | train | 8 |
C12H12Cl2N2OS | train | 13 |
C12H12Cl2N4O | train | 7 |
C12H12ClF3N2O2 | train | 1 |
C12H12ClFN2O2 | train | 5 |
C12H12ClN3O2S | train | 5 |
C12H12ClN3O5S | train | 10 |
C12H12ClN5O | train | 13 |
C12H12ClN5O3S2 | train | 8 |
C12H12ClN7O | train | 8 |
C12H12ClNO4 | train | 21 |
C12H12F2N2O2 | train | 16 |
C12H12F2O3 | train | 8 |
C12H12F3N3O3 | train | 21 |
C12H12F3N3OS | train | 13 |
C12H12F3N5S | train | 21 |
C12H12F3NO4 | train | 28 |
C12H12F3NO4S | train | 16 |
C12H12FIN2O3 | train | 23 |
C12H12FN3O2 | train | 13 |
C12H12FN3O3S2 | train | 5 |
C12H12FN3O5S | train | 10 |
C12H12FN5O3 | train | 19 |
C12H12FNO3 | train | 214 |
C12H12FNO3S | train | 32 |
C12H12FNO5S | train | 8 |
C12H12IN3O | train | 8 |
C12H12N+ | train | 8 |
C12H12N2 | train | 6 |
C12H12N2O2 | train | 244 |
C12H12N2O3 | train | 233 |
C12H12N2O3S | train | 21 |
C12H12N2O4 | train | 14 |
C12H12N2O4S | train | 15 |
C12H12N2O5 | train | 15 |
C12H12N2O6S | train | 5 |
C12H12N4O2S | train | 29 |
C12H12N4O2S2 | train | 46 |
C12H12N4O3 | train | 28 |
C12H12N4O5 | train | 13 |
C12H12N4OS | train | 5 |
C12H12N6O2S | train | 9 |
C12H12N6OS2 | train | 13 |
C12H12N6S4 | train | 15 |
C12H12O4 | train | 16 |
C12H13BrFNO3 | train | 5 |
C12H13BrN2O3 | train | 23 |
C12H13BrN2OS | train | 10 |
C12H13BrN4O | train | 117 |
C12H13BrN4OS | train | 5 |
C12H13BrN6O3 | train | 5 |
C12H13Cl2N3O2 | train | 10 |
C12H13Cl2N5O | train | 13 |
C12H13Cl2N5OS | train | 23 |
C12H13Cl2NO6S2 | train | 4 |
C12H13ClFN5O2 | train | 5 |
C12H13ClFNO3 | train | 18 |
C12H13ClFNO4S | train | 5 |
C12H13ClN2O | train | 11 |
C12H13ClN2O2 | train | 24 |
C12H13ClN2O2S | train | 13 |
C12H13ClN2O3 | train | 10 |
C12H13ClN2O4 | train | 10 |
C12H13ClN2O4S | train | 13 |
C12H13ClN2OS2 | train | 26 |
C12H13ClN4O2S | train | 14 |
C12H13ClN4S | train | 8 |
C12H13ClN6O | train | 10 |
C12H13ClN6O2 | train | 20 |
C12H13ClO3 | train | 32 |
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