formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C12H6ClN5O5 | train | 8 |
C12H6F3N5OS | train | 16 |
C12H6F3N5S | train | 28 |
C12H7Br2N | train | 15 |
C12H7BrN2OS2 | train | 16 |
C12H7Cl2N3O2S | train | 5 |
C12H7Cl2N3OS | train | 18 |
C12H7Cl2N5O | train | 5 |
C12H7Cl3O2 | train | 3 |
C12H7ClF3N3S | train | 5 |
C12H7ClIN3O2S | train | 5 |
C12H7ClN2O3S2 | train | 8 |
C12H7F3N2O3 | train | 8 |
C12H7IN2O | train | 6 |
C12H7N3O2S | train | 5 |
C12H7N5O9 | train | 8 |
C12H7NO2S | train | 12 |
C12H8BrClO2S | train | 5 |
C12H8BrN3O2S | train | 5 |
C12H8BrN3O3 | train | 10 |
C12H8BrNO2S | train | 19 |
C12H8Cl2O3S2 | train | 8 |
C12H8ClF3N2OS | train | 5 |
C12H8ClFN6O | train | 5 |
C12H8ClN3O3 | train | 13 |
C12H8ClN3O4 | train | 8 |
C12H8ClN3OS3 | train | 4 |
C12H8ClNO2 | train | 13 |
C12H8ClNO3 | train | 30 |
C12H8ClNO3S | train | 13 |
C12H8F3N5S | train | 5 |
C12H8F3NO2S | train | 13 |
C12H8F3NO3 | train | 21 |
C12H8FIN2O2 | train | 10 |
C12H8FNO2 | train | 10 |
C12H8FNO3 | train | 70 |
C12H8FNO3S | train | 13 |
C12H8FNO4 | train | 8 |
C12H8I+ | train | 8 |
C12H8N2 | train | 39 |
C12H8N2O | train | 13 |
C12H8N2O2 | train | 8 |
C12H8N4O2S2 | train | 13 |
C12H8N4O6S | train | 5 |
C12H8O4 | train | 18 |
C12H9BrClN3S | train | 5 |
C12H9BrN2O2S4 | train | 13 |
C12H9BrN2O4S | train | 8 |
C12H9BrN2OS2 | train | 5 |
C12H9BrN4O | train | 5 |
C12H9BrN4O2 | train | 10 |
C12H9BrN4OS3 | train | 10 |
C12H9BrN4S | train | 5 |
C12H9Cl2N5O | train | 13 |
C12H9Cl2N5O3 | train | 5 |
C12H9Cl2N5S | train | 16 |
C12H9Cl3N2OS | train | 5 |
C12H9ClFN3O3 | train | 5 |
C12H9ClFN5S | train | 13 |
C12H9ClN2O | train | 8 |
C12H9ClN2O3 | train | 5 |
C12H9ClN2O4 | train | 8 |
C12H9ClN2O4S4 | train | 8 |
C12H9ClN2O5S | train | 5 |
C12H9F2NO4S2 | train | 8 |
C12H9F3N2O2 | train | 89 |
C12H9F3N4O3 | train | 13 |
C12H9F3N4OS | train | 16 |
C12H9F3N6O | train | 29 |
C12H9F3N6S | train | 8 |
C12H9F4N3 | train | 21 |
C12H9F5N4O2 | train | 5 |
C12H9F6NO2 | train | 22 |
C12H9FN2O2 | train | 5 |
C12H9FN2O3S | train | 15 |
C12H9IN2O | train | 21 |
C12H9IN2O2S | train | 8 |
C12H9IO5 | train | 13 |
C12H9N3O | train | 23 |
C12H9N3O2 | train | 16 |
C12H9N3O2S | train | 24 |
C12H9N3O2S2 | train | 4 |
C12H9N3O3 | train | 13 |
C12H9N3O5S | train | 8 |
C12H9N5O2S | train | 10 |
C12H9N5O3S | train | 5 |
C12H9NO | train | 14 |
C12H9NO2 | train | 19 |
C12H9NO2S | train | 10 |
C12H9NO3 | train | 98 |
C12H9NO3S | train | 50 |
C12H9NO5S2 | train | 8 |
C12H9NO6S2 | train | 5 |
C12H9NS | train | 12 |
C13H10BrClN2O3S | train | 5 |
C13H10BrClN4O | train | 10 |
C13H10BrFN4 | train | 5 |
C13H10BrN3 | train | 21 |
C13H10BrN3O | train | 26 |
C13H10BrN3O2 | train | 10 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.