formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C21H17F4NO3S2 | train | 16 |
C21H17F5N4O3 | train | 8 |
C21H17FN2O2 | train | 30 |
C21H17FN2O3 | train | 29 |
C21H17FN4O2S | train | 5 |
C21H17FN4O3 | train | 5 |
C21H17FN4O4 | train | 5 |
C21H17FN4OS | train | 20 |
C21H17FN6O3 | train | 13 |
C21H17N3 | train | 11 |
C21H17N3O | train | 18 |
C21H17N3O3 | train | 28 |
C21H17N3O3S | train | 42 |
C21H17N3O4 | train | 10 |
C21H17N3O4S2 | train | 21 |
C21H17N3O6S | train | 18 |
C21H17N3S | train | 13 |
C21H17N5 | train | 18 |
C21H17N5O | train | 9 |
C21H17N5O4 | train | 23 |
C21H17N7O3 | train | 26 |
C21H17N9O2S | train | 9 |
C21H17NO2 | train | 28 |
C21H17NO2S2 | train | 25 |
C21H17NO3 | train | 92 |
C21H17NO3S2 | train | 6 |
C21H17NO4 | train | 47 |
C21H17NO4S | train | 28 |
C21H18BrN3O2 | train | 5 |
C21H18BrN3O3 | train | 5 |
C21H18BrN5OS2 | train | 5 |
C21H18BrNO3 | train | 5 |
C21H18Cl2N4O2 | train | 8 |
C21H18Cl2N4O2S | train | 13 |
C21H18Cl2N4O3 | train | 13 |
C21H18ClF3N4O3 | train | 13 |
C21H18ClF5N4O4 | train | 23 |
C21H18ClFN2O4S2 | train | 5 |
C21H18ClFN4O2S | train | 18 |
C21H18ClFN4O4 | train | 10 |
C21H18ClFN6O2 | train | 31 |
C21H18ClN3O2 | train | 2 |
C21H18ClN3O3S | train | 32 |
C21H18ClN3O4S | train | 15 |
C21H18ClN5O4 | train | 14 |
C21H18ClNO | train | 31 |
C21H18ClNO5S | train | 13 |
C21H18ClNO6 | train | 26 |
C21H18F2N4O | train | 5 |
C21H18F2N4O4S | train | 31 |
C21H18F3N3O2 | train | 12 |
C21H18F3N3O3S | train | 8 |
C21H18F3N3O3S2 | train | 20 |
C21H18F3N3O5 | train | 13 |
C21H18F3N5O | train | 33 |
C21H18F3N7O | train | 13 |
C21H18F3NO3S2 | train | 16 |
C21H18F4N2O3 | train | 10 |
C21H18F6N2O5S | train | 23 |
C21H18FN3O2 | train | 18 |
C21H18FN3O2S2 | train | 33 |
C21H18FN3O3 | train | 26 |
C21H18FN3O4 | train | 13 |
C21H18FN5O2 | train | 19 |
C21H18FNO2 | train | 12 |
C21H18FNO7S | train | 5 |
C21H18N2O | train | 31 |
C21H18N2O2 | train | 34 |
C21H18N2O3 | train | 97 |
C21H18N2O3S | train | 16 |
C21H18N2O4S | train | 40 |
C21H18N2O5 | train | 16 |
C21H18N2OS | train | 15 |
C21H18N4 | train | 8 |
C21H18N4O | train | 90 |
C21H18N4O2 | train | 63 |
C21H18N4O3 | train | 26 |
C21H18N4O3S2 | train | 8 |
C21H18N4O4 | train | 30 |
C21H18N6 | train | 8 |
C21H18N6O | train | 8 |
C21H18N6O2 | train | 10 |
C21H18N6OS | train | 8 |
C21H18NO4+ | train | 14 |
C21H18O10 | train | 29 |
C21H18O11 | train | 70 |
C21H18O12 | train | 63 |
C21H18O13 | train | 34 |
C21H18O14 | train | 16 |
C21H18O2 | train | 10 |
C21H18O3 | train | 10 |
C21H18O5 | train | 8 |
C21H18O6 | train | 24 |
C21H18O7 | train | 23 |
C21H18O8 | train | 16 |
C21H19BrN2O3 | train | 27 |
C21H19BrN4O2S | train | 15 |
C21H19BrN6O3 | train | 10 |
C21H19ClF3N5O | train | 8 |
C21H19ClFN3O2 | train | 18 |
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