formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C23H22N2O3S | train | 38 |
C23H22N2O3S2 | train | 5 |
C23H22N2O4 | train | 73 |
C23H22N2O4S | train | 26 |
C23H22N2O4S2 | train | 13 |
C23H22N2O5S | train | 8 |
C23H22N2O7 | train | 8 |
C23H22N4O2 | train | 37 |
C23H22N4O2S | train | 8 |
C23H22N4O3 | train | 48 |
C23H22N4O3S | train | 102 |
C23H22N4O3S2 | train | 13 |
C23H22N4O4S | train | 13 |
C23H22N4O4S2 | train | 10 |
C23H22N4O5 | train | 38 |
C23H22N4O5S2 | train | 13 |
C23H22N4O6 | train | 18 |
C23H22N6O | train | 8 |
C23H22N6O2 | train | 66 |
C23H22N6O2S | train | 54 |
C23H22N6O3 | train | 13 |
C23H22N6O4 | train | 10 |
C23H22N6O4S | train | 13 |
C23H22N8O | train | 42 |
C23H22O11 | train | 23 |
C23H22O12 | train | 13 |
C23H22O13 | train | 18 |
C23H22O6 | train | 10 |
C23H22O7 | train | 47 |
C23H22O8 | train | 18 |
C23H23BrN4O2 | train | 18 |
C23H23Cl2N3O3 | train | 21 |
C23H23Cl2N5 | train | 5 |
C23H23ClFNO5 | train | 36 |
C23H23ClN2O3 | train | 31 |
C23H23ClN2O4 | train | 5 |
C23H23ClN2O5S | train | 13 |
C23H23ClN4O2 | train | 5 |
C23H23ClN4O3S | train | 23 |
C23H23ClN6O2 | train | 15 |
C23H23F2N3O3 | train | 31 |
C23H23F2N3O4 | train | 8 |
C23H23F2N5O2 | train | 8 |
C23H23F2NO3 | train | 1 |
C23H23F3N2O4 | train | 37 |
C23H23F3N4O2 | train | 17 |
C23H23F3N4O4 | train | 13 |
C23H23F3N6O3 | train | 8 |
C23H23FN2O4S | train | 19 |
C23H23FN2O5 | train | 21 |
C23H23FN2O6 | train | 8 |
C23H23FN4O | train | 18 |
C23H23FN4O2 | train | 16 |
C23H23FN4O2S | train | 59 |
C23H23FN4O3 | train | 16 |
C23H23FN4O4 | train | 16 |
C23H23FN4O4S | train | 21 |
C23H23FN4S | train | 6 |
C23H23FN6O | train | 19 |
C23H23FN6O2 | train | 8 |
C23H23FN6O3 | train | 21 |
C23H23N3O3S | train | 49 |
C23H23N3O4 | train | 54 |
C23H23N3O4S | train | 97 |
C23H23N3O5 | train | 55 |
C23H23N3O6 | train | 24 |
C23H23N5 | train | 8 |
C23H23N5O2 | train | 122 |
C23H23N5O3 | train | 44 |
C23H23N5O3S | train | 23 |
C23H23N5O4 | train | 66 |
C23H23N5O5S | train | 16 |
C23H23N5OS | train | 8 |
C23H23N7O | train | 18 |
C23H23N7O2 | train | 24 |
C23H23N7O3 | train | 5 |
C23H23N7O5 | train | 29 |
C23H23NO2 | train | 16 |
C23H23NO3S | train | 26 |
C23H23NO4S | train | 5 |
C23H23NO5 | train | 21 |
C23H23NO6 | train | 28 |
C23H23NO7 | train | 20 |
C23H24Cl2N2O6S | train | 23 |
C23H24ClFN4O3 | train | 10 |
C23H24ClN3O2 | train | 5 |
C23H24ClN3O3 | train | 18 |
C23H24ClN3O3S | train | 10 |
C23H24ClN3O4 | train | 45 |
C23H24ClN3O5 | train | 17 |
C23H24ClN5O | train | 5 |
C23H24F2N2O2 | train | 5 |
C23H24F2N2O5 | train | 13 |
C23H24F2N4O3S | train | 29 |
C23H24F3N3O | train | 5 |
C23H24F3N3O2 | train | 8 |
C23H24F3N5O | train | 8 |
C23H24FN3O2 | train | 31 |
C23H24FN3O3 | train | 5 |
C23H24FN3O3S | train | 12 |
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