formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C14H18Cl2N2O2 | train | 24 |
C14H18Cl2N2O3S | train | 8 |
C14H18ClFN2O3 | train | 5 |
C14H18ClN3 | train | 5 |
C14H18ClN3O2 | train | 8 |
C14H18ClN3O2S | train | 49 |
C14H18ClN3O3 | train | 95 |
C14H18ClN3O4 | train | 5 |
C14H18ClN3OS | train | 12 |
C14H18ClN5O2 | train | 21 |
C14H18ClNO2 | train | 5 |
C14H18ClNO3 | train | 8 |
C14H18ClNO3S | train | 5 |
C14H18ClNO6S | train | 13 |
C14H18F2N2O4S | train | 10 |
C14H18F2N6O2 | train | 9 |
C14H18F3N3O | train | 21 |
C14H18F3N3O2 | train | 57 |
C14H18F3N3O3 | train | 69 |
C14H18F3N5O | train | 13 |
C14H18FN3O | train | 37 |
C14H18FN3O2S | train | 21 |
C14H18FN3O3 | train | 30 |
C14H18FN3O3S | train | 25 |
C14H18FN3O5S | train | 5 |
C14H18FN5O3 | train | 15 |
C14H18FN5S | train | 8 |
C14H18FN7 | train | 13 |
C14H18FNO2 | train | 8 |
C14H18FNO2S2 | train | 15 |
C14H18FNO3 | train | 10 |
C14H18FNO4 | train | 20 |
C14H18FNO4S | train | 8 |
C14H18FNO5 | train | 5 |
C14H18FNO6S | train | 8 |
C14H18INO | train | 16 |
C14H18N2O | train | 62 |
C14H18N2O2 | train | 20 |
C14H18N2O2S2 | train | 18 |
C14H18N2O3 | train | 139 |
C14H18N2O4 | train | 71 |
C14H18N2O4S | train | 102 |
C14H18N2O5 | train | 31 |
C14H18N2O5S | train | 53 |
C14H18N2O6S | train | 8 |
C14H18N4 | train | 8 |
C14H18N4O | train | 74 |
C14H18N4O2 | train | 62 |
C14H18N4O2S | train | 180 |
C14H18N4O2S2 | train | 40 |
C14H18N4O2S3 | train | 8 |
C14H18N4O3 | train | 76 |
C14H18N4O3S | train | 101 |
C14H18N4OS | train | 8 |
C14H18N6 | train | 21 |
C14H18N6O | train | 77 |
C14H18N6O2 | train | 75 |
C14H18N6O2S | train | 18 |
C14H18N6O3S | train | 18 |
C14H18N6OS2 | train | 5 |
C14H18O3 | train | 4 |
C14H18O4 | train | 13 |
C14H18O5 | train | 13 |
C14H18O6 | train | 41 |
C14H18O7 | train | 13 |
C14H18O8 | train | 13 |
C14H18O9 | train | 20 |
C14H19BCl2N2O4 | train | 31 |
C14H19BrClNO | train | 8 |
C14H19BrN2O | train | 13 |
C14H19BrN2O3 | train | 8 |
C14H19BrN4O | train | 29 |
C14H19Cl2NO2 | train | 9 |
C14H19ClN2O | train | 31 |
C14H19ClN2O2S | train | 8 |
C14H19ClN2O3Si | train | 10 |
C14H19ClN4O | train | 8 |
C14H19ClN4O2 | train | 17 |
C14H19ClN4O3 | train | 16 |
C14H19ClN6O | train | 8 |
C14H19F2N3O | train | 8 |
C14H19F2N3O3 | train | 23 |
C14H19F2N3O3S | train | 21 |
C14H19F2N5O3 | train | 25 |
C14H19F3N4O | train | 98 |
C14H19F3N4O2S | train | 8 |
C14H19F3N6O2S | train | 26 |
C14H19FN2O | train | 10 |
C14H19FN2O2 | train | 13 |
C14H19FN2O3 | train | 8 |
C14H19FN2O4S | train | 26 |
C14H19FN2O5S | train | 13 |
C14H19FN4O2S | train | 20 |
C14H19FN4O3 | train | 5 |
C14H19IN2 | train | 16 |
C14H19N2O2+ | train | 18 |
C14H19N3O2 | train | 88 |
C14H19N3O2S | train | 35 |
C14H19N3O2S2 | train | 76 |
C14H19N3O2S3 | train | 8 |
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