formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C17H18F3N5O3 | train | 13 |
C17H18F3NO2S | train | 15 |
C17H18F4N4O2 | train | 20 |
C17H18FN3O | train | 8 |
C17H18FN3O2 | train | 109 |
C17H18FN3O2S | train | 18 |
C17H18FN3O2S2 | train | 10 |
C17H18FN3O3 | train | 69 |
C17H18FN3O3S | train | 22 |
C17H18FN3OS | train | 8 |
C17H18FN3S | train | 5 |
C17H18FN5 | train | 15 |
C17H18FN5O | train | 29 |
C17H18FN5O2 | train | 26 |
C17H18FN5S | train | 14 |
C17H18FNO3 | train | 36 |
C17H18FNO3S | train | 13 |
C17H18FNOS | train | 21 |
C17H18N2 | train | 11 |
C17H18N2O | train | 9 |
C17H18N2O2 | train | 113 |
C17H18N2O2S3 | train | 42 |
C17H18N2O3 | train | 85 |
C17H18N2O3S2 | train | 21 |
C17H18N2O4 | train | 148 |
C17H18N2O4S | train | 80 |
C17H18N2O4S2 | train | 13 |
C17H18N2O5S | train | 21 |
C17H18N2O6 | train | 8 |
C17H18N2O6S3 | train | 8 |
C17H18N2OS | train | 13 |
C17H18N2S2 | train | 5 |
C17H18N4 | train | 5 |
C17H18N4O | train | 81 |
C17H18N4O2 | train | 344 |
C17H18N4O2S | train | 123 |
C17H18N4O2S2 | train | 16 |
C17H18N4O3 | train | 186 |
C17H18N4O3S | train | 40 |
C17H18N4O3S2 | train | 21 |
C17H18N4O4 | train | 77 |
C17H18N4O4S2 | train | 16 |
C17H18N4O5S | train | 5 |
C17H18N4OS | train | 223 |
C17H18N6 | train | 106 |
C17H18N6O | train | 189 |
C17H18N6O2 | train | 82 |
C17H18N6O3 | train | 37 |
C17H18N6O6S | train | 16 |
C17H18N6OS | train | 13 |
C17H18N6OS2 | train | 10 |
C17H18N6S | train | 63 |
C17H18N8 | train | 24 |
C17H18N8S2 | train | 13 |
C17H18O2 | train | 7 |
C17H18O3 | train | 5 |
C17H18O4 | train | 24 |
C17H18O4S | train | 5 |
C17H18O5 | train | 16 |
C17H18O6 | train | 87 |
C17H18O7 | train | 21 |
C17H19BrFN5O | train | 8 |
C17H19BrN2O | train | 8 |
C17H19BrN2O2 | train | 13 |
C17H19BrN2O3 | train | 18 |
C17H19BrN2O3S | train | 14 |
C17H19BrN4O4S | train | 10 |
C17H19BrN8 | train | 5 |
C17H19Cl2N3O3 | train | 13 |
C17H19Cl2N3O4S | train | 18 |
C17H19Cl2N5O2S | train | 8 |
C17H19Cl2N5O4S | train | 18 |
C17H19Cl2N7O | train | 18 |
C17H19Cl2NO4S2 | train | 17 |
C17H19ClFN3O2 | train | 16 |
C17H19ClFN7O | train | 5 |
C17H19ClN2 | train | 8 |
C17H19ClN2O | train | 47 |
C17H19ClN2O2 | train | 66 |
C17H19ClN2O2S | train | 6 |
C17H19ClN2O3 | train | 46 |
C17H19ClN2O5S | train | 16 |
C17H19ClN2O5S2 | train | 13 |
C17H19ClN2OS | train | 16 |
C17H19ClN4O2 | train | 97 |
C17H19ClN4O2S | train | 5 |
C17H19ClN4O3S2 | train | 5 |
C17H19ClN4S | train | 13 |
C17H19ClN6 | train | 8 |
C17H19F2N3O2 | train | 13 |
C17H19F2N3O2S | train | 28 |
C17H19F2N3O3 | train | 37 |
C17H19F2N5O | train | 13 |
C17H19F2N7O3S2 | train | 21 |
C17H19F2NO | train | 8 |
C17H19F2NO4 | train | 1 |
C17H19F3N2O | train | 19 |
C17H19F3N2O2 | train | 14 |
C17H19F3N2O3 | train | 13 |
C17H19F3N2O3S2 | train | 18 |
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