formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C13H11N3S2 | train | 26 |
C13H11N5O2 | train | 18 |
C13H11N5O2S | train | 39 |
C13H11N5O2S2 | train | 5 |
C13H11N5OS2 | train | 8 |
C13H11N7O | train | 20 |
C13H11NO2 | train | 60 |
C13H11NO2S | train | 13 |
C13H11NO3 | train | 135 |
C13H11NO5 | train | 21 |
C13H11NO5S2 | train | 5 |
C13H12BrN3O | train | 23 |
C13H12BrN3O2 | train | 28 |
C13H12BrN3O2S | train | 13 |
C13H12BrN3O2S2 | train | 16 |
C13H12BrN3O3 | train | 39 |
C13H12BrN3OS | train | 15 |
C13H12BrN5 | train | 62 |
C13H12BrNOS | train | 20 |
C13H12BrNOS2 | train | 5 |
C13H12Cl2N2O2 | train | 5 |
C13H12Cl2N4 | train | 5 |
C13H12ClF3N2O | train | 7 |
C13H12ClF3N4 | train | 8 |
C13H12ClF3N4O2S2 | train | 10 |
C13H12ClN3O2 | train | 15 |
C13H12ClN3O4S | train | 13 |
C13H12ClN5O3 | train | 10 |
C13H12ClN5OS | train | 5 |
C13H12ClN5S | train | 8 |
C13H12ClNO3 | train | 50 |
C13H12ClNOS2 | train | 8 |
C13H12F2N2O2 | train | 12 |
C13H12F2N2O2S2 | train | 5 |
C13H12F2N2O4S | train | 13 |
C13H12F2N4O | train | 5 |
C13H12F2N4OS | train | 13 |
C13H12F2N6O | train | 49 |
C13H12F3N3O | train | 13 |
C13H12F3N3O2S | train | 10 |
C13H12F3N3O3S | train | 5 |
C13H12F3N3OS | train | 28 |
C13H12F3N5O2 | train | 19 |
C13H12F3N5OS | train | 51 |
C13H12F3N5S | train | 13 |
C13H12F3N7 | train | 13 |
C13H12F3NO2S | train | 5 |
C13H12F3NO3S | train | 8 |
C13H12F3NOS2 | train | 8 |
C13H12F4N2O2 | train | 18 |
C13H12F4N4O2 | train | 15 |
C13H12F4N6 | train | 8 |
C13H12FN3O2 | train | 18 |
C13H12FN3O3S | train | 27 |
C13H12FN5 | train | 18 |
C13H12FN5O | train | 10 |
C13H12FN5S | train | 13 |
C13H12FN5S2 | train | 5 |
C13H12FNO2S | train | 13 |
C13H12FNO3S | train | 13 |
C13H12FNO3S2 | train | 21 |
C13H12FNO5S | train | 13 |
C13H12IN5O2S | train | 13 |
C13H12INO2 | train | 5 |
C13H12N2O | train | 23 |
C13H12N2O2 | train | 137 |
C13H12N2O3S | train | 54 |
C13H12N2O3S2 | train | 23 |
C13H12N2O4 | train | 43 |
C13H12N2O5S | train | 42 |
C13H12N2O6 | train | 16 |
C13H12N2O6S | train | 13 |
C13H12N4 | train | 11 |
C13H12N4O2 | train | 46 |
C13H12N4O2S | train | 13 |
C13H12N4O2S2 | train | 8 |
C13H12N4O3S | train | 23 |
C13H12N4OS2 | train | 28 |
C13H12N4S | train | 16 |
C13H12N6O2 | train | 13 |
C13H12N6O2S | train | 33 |
C13H12N6O3S | train | 16 |
C13H12N6OS | train | 10 |
C13H12N6OS2 | train | 13 |
C13H12O3 | train | 51 |
C13H12O4S | train | 5 |
C13H12O6 | train | 20 |
C13H12O9 | train | 5 |
C13H13BrN2O2 | train | 18 |
C13H13BrN2O2S | train | 36 |
C13H13BrN2O3 | train | 30 |
C13H13BrN2OS | train | 19 |
C13H13BrN4O | train | 62 |
C13H13BrN4O2 | train | 21 |
C13H13BrN6 | train | 8 |
C13H13Cl2N3O | train | 19 |
C13H13Cl2N3O2S | train | 13 |
C13H13Cl2N5O | train | 10 |
C13H13Cl2NO3 | train | 18 |
C13H13Cl2NOS | train | 16 |
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