formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C18H18F3N3O2S2 | train | 17 |
C18H18F3N3O3S | train | 40 |
C18H18F3N3O4S | train | 19 |
C18H18F3N5S | train | 8 |
C18H18F3N7O | train | 5 |
C18H18F3NO2S | train | 5 |
C18H18F3NO4 | train | 13 |
C18H18F4N2O4S | train | 5 |
C18H18FN3O2 | train | 82 |
C18H18FN3O2S3 | train | 8 |
C18H18FN3O3 | train | 63 |
C18H18FN3O3S | train | 20 |
C18H18FN3OS | train | 53 |
C18H18FN5O | train | 60 |
C18H18FN5O2 | train | 47 |
C18H18FN7 | train | 8 |
C18H18FNO3 | train | 18 |
C18H18FNO4 | train | 20 |
C18H18N2 | train | 8 |
C18H18N2O2 | train | 41 |
C18H18N2O2S | train | 189 |
C18H18N2O2S3 | train | 8 |
C18H18N2O3 | train | 317 |
C18H18N2O3S | train | 274 |
C18H18N2O4 | train | 344 |
C18H18N2O5S | train | 73 |
C18H18N2OS | train | 87 |
C18H18N2OS2 | train | 55 |
C18H18N2S | train | 12 |
C18H18N4 | train | 31 |
C18H18N4O | train | 273 |
C18H18N4O2S | train | 48 |
C18H18N4O2S2 | train | 5 |
C18H18N4O3S | train | 67 |
C18H18N4O3S2 | train | 16 |
C18H18N4O4 | train | 52 |
C18H18N4O6S4 | train | 13 |
C18H18N4OS | train | 140 |
C18H18N4S | train | 13 |
C18H18N6 | train | 27 |
C18H18N6O | train | 60 |
C18H18N6O2 | train | 16 |
C18H18N6O2S | train | 8 |
C18H18N6O2S2 | train | 14 |
C18H18N6O5S2 | train | 5 |
C18H18N6O8S3 | train | 18 |
C18H18N6OS | train | 5 |
C18H18N6OS2 | train | 10 |
C18H18N8O | train | 14 |
C18H18O10S | train | 8 |
C18H18O2 | train | 23 |
C18H18O4S | train | 17 |
C18H18O5S | train | 5 |
C18H18O7 | train | 39 |
C18H18O8 | train | 16 |
C18H18O9 | train | 10 |
C18H19BrClN3O2 | train | 5 |
C18H19BrFN3O2 | train | 8 |
C18H19BrFN5O2 | train | 11 |
C18H19BrN2O3S | train | 5 |
C18H19BrN2O4S | train | 10 |
C18H19BrN4O2 | train | 26 |
C18H19BrN4OS | train | 10 |
C18H19Cl2N3O | train | 10 |
C18H19Cl2N3O3 | train | 22 |
C18H19Cl2NO4 | train | 41 |
C18H19ClF2N4O2 | train | 13 |
C18H19ClFN3O2 | train | 8 |
C18H19ClFNO2S | train | 4 |
C18H19ClFNO3S2 | train | 15 |
C18H19ClN2O | train | 6 |
C18H19ClN2O2 | train | 39 |
C18H19ClN2O2S2 | train | 16 |
C18H19ClN2O3 | train | 101 |
C18H19ClN2O3S2 | train | 13 |
C18H19ClN2O4 | train | 5 |
C18H19ClN4 | train | 23 |
C18H19ClN4O | train | 88 |
C18H19ClN4O2 | train | 8 |
C18H19ClN4O3S2 | train | 5 |
C18H19ClN4O5S | train | 10 |
C18H19ClN6O2S | train | 24 |
C18H19ClN6O3S | train | 9 |
C18H19ClN6OS2 | train | 25 |
C18H19F2N3O | train | 8 |
C18H19F2N3O2 | train | 39 |
C18H19F2N3O3 | train | 8 |
C18H19F2N5 | train | 20 |
C18H19F2N5O2S | train | 10 |
C18H19F2N5O3S2 | train | 8 |
C18H19F2N5O4 | train | 18 |
C18H19F2NO2 | train | 8 |
C18H19F3N2O2 | train | 8 |
C18H19F3N2O4 | train | 18 |
C18H19F3N2O4S2 | train | 9 |
C18H19F3N2S | train | 13 |
C18H19F3N4O2 | train | 26 |
C18H19F3N4O3 | train | 33 |
C18H19F3N4O4S | train | 13 |
C18H19F3N6O | train | 5 |
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