formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C11H12BrN3OS2 | train | 10 |
C11H12BrN5O | train | 5 |
C11H12BrN5O3S2 | train | 23 |
C11H12BrNO | train | 5 |
C11H12BrNO4S | train | 5 |
C11H12Cl2N2O | train | 29 |
C11H12Cl2N2O2S | train | 10 |
C11H12ClF3N2O2S | train | 5 |
C11H12ClF3N4O2 | train | 26 |
C11H12ClFN4O2S | train | 23 |
C11H12ClIN4O | train | 26 |
C11H12ClN3O2S2 | train | 18 |
C11H12ClN3O3S2 | train | 10 |
C11H12ClN3O4S2 | train | 13 |
C11H12ClN3OS | train | 28 |
C11H12ClNO2 | train | 31 |
C11H12ClNO3 | train | 10 |
C11H12ClNO3S | train | 18 |
C11H12ClNO4S2 | train | 5 |
C11H12F2N4O | train | 13 |
C11H12F3N3O2S | train | 29 |
C11H12F3N5 | train | 12 |
C11H12F3N5O | train | 13 |
C11H12F3NO | train | 8 |
C11H12F3NO3 | train | 16 |
C11H12F3NO5S2 | train | 8 |
C11H12F4N4O2 | train | 10 |
C11H12FN3O2S | train | 5 |
C11H12FNO2 | train | 56 |
C11H12FNO3 | train | 31 |
C11H12FNO4S | train | 26 |
C11H12I3NO2 | train | 6 |
C11H12IN3 | train | 19 |
C11H12IN3O | train | 10 |
C11H12N2O | train | 31 |
C11H12N2O2 | train | 137 |
C11H12N2O2S | train | 63 |
C11H12N2O2S2 | train | 8 |
C11H12N2O3 | train | 307 |
C11H12N2O4 | train | 18 |
C11H12N2O4S | train | 10 |
C11H12N2O5S | train | 8 |
C11H12N2O5S2 | train | 13 |
C11H12N2OS2 | train | 11 |
C11H12N2S | train | 33 |
C11H12N2S2 | train | 2 |
C11H12N2S3 | train | 13 |
C11H12N3O+ | train | 13 |
C11H12N4O2 | train | 29 |
C11H12N4O2S | train | 36 |
C11H12N4O2S3 | train | 15 |
C11H12N4O3S | train | 62 |
C11H12N4O4 | train | 13 |
C11H12N4O5S2 | train | 13 |
C11H12O4 | train | 71 |
C11H12O6 | train | 26 |
C11H13BrFN7O4S | train | 16 |
C11H13BrN2O2 | train | 14 |
C11H13BrN2O6 | train | 9 |
C11H13BrN4O2 | train | 8 |
C11H13BrN4O3 | train | 25 |
C11H13BrN4OS | train | 5 |
C11H13BrO4 | train | 5 |
C11H13Cl2FN2O2 | train | 13 |
C11H13Cl2N5O | train | 26 |
C11H13Cl2N5S | train | 8 |
C11H13Cl2NO | train | 7 |
C11H13Cl2NO3S | train | 13 |
C11H13Cl2NO4S | train | 8 |
C11H13ClFNO5S | train | 5 |
C11H13ClN2O | train | 8 |
C11H13ClN2O2 | train | 20 |
C11H13ClN2O3S | train | 13 |
C11H13ClN2O4S | train | 18 |
C11H13ClN4O2S | train | 28 |
C11H13ClN4O4 | train | 18 |
C11H13ClN6OS | train | 44 |
C11H13F2N | train | 15 |
C11H13F2N3O3 | train | 10 |
C11H13F2N3O3S | train | 26 |
C11H13F2NO3S2 | train | 5 |
C11H13F2NO4S2 | train | 10 |
C11H13F2NO5S | train | 5 |
C11H13F3N2O2S | train | 13 |
C11H13F3N2O3 | train | 5 |
C11H13FN2O3S | train | 8 |
C11H13IN4O4 | train | 13 |
C11H13N3O | train | 28 |
C11H13N3O2 | train | 122 |
C11H13N3O2S | train | 16 |
C11H13N3O3 | train | 38 |
C11H13N3O3S | train | 23 |
C11H13N3O4S2 | train | 13 |
C11H13N5O | train | 8 |
C11H13N5O3 | train | 10 |
C11H13N5O4 | train | 10 |
C11H13N5O4S | train | 10 |
C11H13N9S2 | train | 8 |
C11H13NO2 | train | 236 |
C11H13NO3 | train | 218 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.