formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C8H15NO4S | train | 53 |
C8H15NOS2 | train | 5 |
C8H16N2O3 | train | 52 |
C8H16N2O4 | train | 5 |
C8H16N2O4S2 | train | 10 |
C8H16N4O3 | train | 10 |
C8H16O3 | train | 5 |
C8H16O5 | train | 23 |
C8H17N | train | 4 |
C8H17N3O2S | train | 16 |
C8H17NO | train | 13 |
C8H17NO2 | train | 10 |
C8H17NO5 | train | 22 |
C8H18N2O | train | 5 |
C8H18N2O3S | train | 44 |
C8H18N2O6S2 | train | 13 |
C8H18N4O2 | train | 25 |
C8H18NO2+ | train | 18 |
C8H19NO | train | 20 |
C8H20N4 | train | 8 |
C8H4ClF3N4S2 | train | 10 |
C8H4ClF3O2 | train | 8 |
C8H4F3IN2 | train | 19 |
C8H4F3N3O2 | train | 18 |
C8H4F4O2 | train | 13 |
C8H4F4O3 | train | 5 |
C8H4N4O6 | train | 5 |
C8H5Br2N | train | 7 |
C8H5BrClN | train | 8 |
C8H5BrClN3O2S2 | train | 8 |
C8H5ClN2O2 | train | 21 |
C8H5F11O2 | train | 13 |
C8H5F2N3O2 | train | 55 |
C8H5F3N2O2S | train | 8 |
C8H5F3N2OS | train | 24 |
C8H5F3O3 | train | 60 |
C8H5F3O4 | train | 13 |
C8H5FN2O2 | train | 26 |
C8H5FN4O2 | train | 6 |
C8H5IN2O2 | train | 12 |
C8H5N3O2 | train | 14 |
C8H5N3O2S | train | 5 |
C8H5NO2S | train | 134 |
C8H5NO3 | train | 23 |
C8H5NO3S | train | 47 |
C8H5NO4 | train | 32 |
C8H6BrClNO4P | train | 4 |
C8H6ClFO3 | train | 12 |
C8H6ClIN2O2S | train | 20 |
C8H6ClIO3 | train | 5 |
C8H6F2N2O2S | train | 5 |
C8H6F2O4S | train | 21 |
C8H6F3NO3 | train | 40 |
C8H6IN3O2 | train | 23 |
C8H6N2O | train | 5 |
C8H6N2O2 | train | 260 |
C8H6N2O3 | train | 80 |
C8H6N4O2 | train | 18 |
C8H6N4O5 | train | 10 |
C8H6O3 | train | 14 |
C8H6O4 | train | 10 |
C8H6O5 | train | 8 |
C8H7BrN2S | train | 32 |
C8H7ClFNO2 | train | 10 |
C8H7ClFNO4S | train | 13 |
C8H7ClN2O2S | train | 20 |
C8H7ClN4O2 | train | 7 |
C8H7F2NO3S2 | train | 8 |
C8H7F3N2O2 | train | 13 |
C8H7F3O3S | train | 8 |
C8H7F5N2O2 | train | 8 |
C8H7F5N4O3 | train | 15 |
C8H7FO3 | train | 13 |
C8H7IN4O2 | train | 8 |
C8H7IN4OS | train | 24 |
C8H7IN6 | train | 10 |
C8H7N3O2 | train | 208 |
C8H7N3O2S | train | 20 |
C8H7N3O3 | train | 5 |
C8H7N3O5 | train | 11 |
C8H8BrN3O3S2 | train | 8 |
C8H8Cl3NO | train | 5 |
C8H8ClF3N2O2 | train | 8 |
C8H8ClNO2 | train | 28 |
C8H8ClNO3 | train | 5 |
C8H8F2N2O2 | train | 5 |
C8H8N2O2 | train | 24 |
C8H8N2O2S | train | 13 |
C8H8N2O3 | train | 97 |
C8H8N2OS | train | 5 |
C8H8N2OS2 | train | 32 |
C8H8N4 | train | 16 |
C8H8N4O2 | train | 16 |
C8H8O2 | train | 16 |
C8H8O3 | train | 97 |
C8H8O4 | train | 103 |
C8H8O5 | train | 26 |
C8H9ClF2N2O2 | train | 8 |
C8H9ClN2O2 | train | 20 |
C8H9F2N3O2 | train | 15 |
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