formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C24H44O2 | train | 8 |
C24H46O11 | train | 23 |
C24H51NO7P+ | train | 16 |
C25H14BrF11N2O2 | train | 8 |
C25H15ClF2N4O2 | train | 7 |
C25H16Cl2F6N2O2 | train | 8 |
C25H16O9 | train | 39 |
C25H17N5O3S | train | 13 |
C25H18N4O3 | train | 10 |
C25H19Br2ClN4O2 | train | 11 |
C25H19ClF2N4O4 | train | 26 |
C25H19FN2O5 | train | 21 |
C25H19FN4O | train | 21 |
C25H19FN4O2 | train | 8 |
C25H19N3O3 | train | 5 |
C25H19N3O5 | train | 16 |
C25H19N5OS2 | train | 10 |
C25H19NO3 | train | 8 |
C25H19NO3S | train | 4 |
C25H20F2N6OS | train | 17 |
C25H20F7NO4S | train | 26 |
C25H20FN3O3 | train | 19 |
C25H20FN3O3S | train | 16 |
C25H20FN5O2 | train | 23 |
C25H20FN7O | train | 25 |
C25H20FNO6 | train | 22 |
C25H20N2O3 | train | 10 |
C25H20N2O4 | train | 10 |
C25H20N2O6S | train | 10 |
C25H20N4O | train | 94 |
C25H20N4O2S2 | train | 5 |
C25H20N4O3 | train | 26 |
C25H20N4O5 | train | 29 |
C25H20N6O | train | 12 |
C25H20O13 | train | 16 |
C25H20O9 | train | 13 |
C25H21ClN4O | train | 5 |
C25H21ClN4O2 | train | 11 |
C25H21F3N2O | train | 15 |
C25H21F3N4O3S | train | 18 |
C25H21F3N6O2 | train | 7 |
C25H21F4N3O3 | train | 23 |
C25H21FN2O3S | train | 5 |
C25H21FN2O5 | train | 21 |
C25H21FN4O3 | train | 32 |
C25H21FN4O3S | train | 13 |
C25H21FN4O5 | train | 21 |
C25H21FN6O2S | train | 57 |
C25H21N3O | train | 19 |
C25H21N3O3 | train | 13 |
C25H21N3O3S | train | 10 |
C25H21N3O5 | train | 26 |
C25H21N5O2 | train | 24 |
C25H21N5O2S | train | 8 |
C25H21N5O3 | train | 10 |
C25H21N5O3S | train | 14 |
C25H21NO3 | train | 13 |
C25H22Cl2FN5O | train | 17 |
C25H22ClF3N6O3 | train | 25 |
C25H22ClN5O2S | train | 17 |
C25H22F3N3O4 | train | 11 |
C25H22F3N5O2 | train | 7 |
C25H22F3N5O4S | train | 13 |
C25H22F3N7O4S | train | 53 |
C25H22FN3O2 | train | 13 |
C25H22FNO6S | train | 15 |
C25H22N2O | train | 5 |
C25H22N2O2 | train | 33 |
C25H22N2O6 | train | 10 |
C25H22N2OS | train | 8 |
C25H22N4O | train | 22 |
C25H22N4O2 | train | 21 |
C25H22N4O3 | train | 10 |
C25H22N4O4 | train | 77 |
C25H22N4O5 | train | 29 |
C25H22N6 | train | 12 |
C25H22N6O2 | train | 31 |
C25H22N6O3 | train | 58 |
C25H22N6O3S | train | 18 |
C25H22N8O2 | train | 16 |
C25H22O11 | train | 16 |
C25H23Cl2FN6O | train | 5 |
C25H23Cl2N7O4 | train | 20 |
C25H23ClFN5O2 | train | 5 |
C25H23ClFN5O5S | train | 16 |
C25H23ClN2O3 | train | 5 |
C25H23ClN2O3S2 | train | 25 |
C25H23ClN2O5 | train | 5 |
C25H23ClN4O4 | train | 15 |
C25H23ClN6 | train | 13 |
C25H23ClN6O2 | train | 27 |
C25H23F2N3O5S | train | 13 |
C25H23F3N4O2 | train | 8 |
C25H23F6N5O4S | train | 26 |
C25H23FN2O3 | train | 36 |
C25H23FN4O3 | train | 8 |
C25H23FN8O2S2 | train | 10 |
C25H23IN6 | train | 23 |
C25H23N2O5+ | train | 5 |
C25H23N3O | train | 10 |
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