formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C19H17N3O6 | train | 10 |
C19H17N3O6S2 | train | 13 |
C19H17N3OS | train | 20 |
C19H17N5O | train | 124 |
C19H17N5O2 | train | 110 |
C19H17N5O2S | train | 18 |
C19H17N5O3 | train | 33 |
C19H17N5O3S2 | train | 10 |
C19H17N5O4S | train | 5 |
C19H17N7O2 | train | 5 |
C19H17N7O3 | train | 10 |
C19H17NO2S | train | 13 |
C19H17NO3 | train | 94 |
C19H17NO3S | train | 49 |
C19H17NO4 | train | 120 |
C19H17NO4S | train | 5 |
C19H17NO4S2 | train | 18 |
C19H17NO5 | train | 43 |
C19H17NO5S | train | 14 |
C19H17NO7 | train | 37 |
C19H17NOS | train | 26 |
C19H18BrClN2O3 | train | 5 |
C19H18BrClN6O | train | 10 |
C19H18BrIN4O2 | train | 18 |
C19H18BrN3O | train | 5 |
C19H18BrNO2S | train | 5 |
C19H18BrNO3S | train | 5 |
C19H18Cl2N2O2 | train | 10 |
C19H18Cl2N2O3 | train | 18 |
C19H18Cl2N4OS | train | 18 |
C19H18Cl3N3O | train | 6 |
C19H18ClF2N3O3 | train | 25 |
C19H18ClF2N7O | train | 15 |
C19H18ClF4N3O5S | train | 13 |
C19H18ClFN2O2 | train | 4 |
C19H18ClFN2O3 | train | 45 |
C19H18ClN3O | train | 84 |
C19H18ClN3O2S | train | 13 |
C19H18ClN3O3 | train | 25 |
C19H18ClN3O5S | train | 69 |
C19H18ClN5O | train | 10 |
C19H18ClN5O2S | train | 13 |
C19H18ClN5OS | train | 8 |
C19H18ClNO | train | 18 |
C19H18ClNO2 | train | 23 |
C19H18ClNO4S2 | train | 26 |
C19H18F2N2O2 | train | 13 |
C19H18F2N4O | train | 31 |
C19H18F2N4O2S | train | 23 |
C19H18F3N3O | train | 16 |
C19H18F3N3O2 | train | 32 |
C19H18F3N3O3 | train | 26 |
C19H18F3N3O3S | train | 21 |
C19H18F3N3O4S2 | train | 6 |
C19H18F3N3O6 | train | 18 |
C19H18F3N3OS | train | 8 |
C19H18F3N5O2 | train | 54 |
C19H18F3N5O2S | train | 13 |
C19H18F3N5OS | train | 8 |
C19H18F3N7O | train | 8 |
C19H18F3N7O2 | train | 21 |
C19H18F3NO2 | train | 18 |
C19H18F3NO3 | train | 47 |
C19H18F4N2O3S | train | 14 |
C19H18F5N3O2S | train | 5 |
C19H18F6N4O3 | train | 5 |
C19H18FN3O | train | 131 |
C19H18FN3O2 | train | 114 |
C19H18FN3O3 | train | 13 |
C19H18FN3O4S | train | 16 |
C19H18FN3O5S | train | 34 |
C19H18FN5O | train | 18 |
C19H18FN5O2 | train | 10 |
C19H18FN5O3 | train | 25 |
C19H18FN7O2 | train | 5 |
C19H18FNO2 | train | 37 |
C19H18FNO2S | train | 27 |
C19H18FNO3 | train | 10 |
C19H18FNO4 | train | 8 |
C19H18N10O | train | 13 |
C19H18N2O | train | 13 |
C19H18N2O2 | train | 160 |
C19H18N2O2S | train | 118 |
C19H18N2O3 | train | 255 |
C19H18N2O3S2 | train | 5 |
C19H18N2O4 | train | 176 |
C19H18N2O4S | train | 42 |
C19H18N2O5 | train | 35 |
C19H18N2O5S | train | 31 |
C19H18N2O5S2 | train | 10 |
C19H18N2O6 | train | 10 |
C19H18N2S | train | 4 |
C19H18N4O | train | 143 |
C19H18N4O2 | train | 177 |
C19H18N4O2S | train | 23 |
C19H18N4O2S2 | train | 13 |
C19H18N4O3 | train | 147 |
C19H18N4O3S3 | train | 13 |
C19H18N4O7 | train | 13 |
C19H18N4OS | train | 24 |
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