formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C12H19N3O3 | train | 21 |
C12H19N3O3S | train | 25 |
C12H19N3O4S | train | 24 |
C12H19N3O4S2 | train | 16 |
C12H19N3OS | train | 13 |
C12H19N4O7P2S+ | train | 8 |
C12H19N5O2 | train | 9 |
C12H19N5O2S | train | 18 |
C12H19N5O3 | train | 28 |
C12H19N5O3S | train | 13 |
C12H19N5O4S | train | 8 |
C12H19N5S | train | 5 |
C12H19N7 | train | 7 |
C12H19NO2 | train | 26 |
C12H19NO3 | train | 81 |
C12H19NO3S | train | 23 |
C12H19NO4 | train | 4 |
C12H19NO4S | train | 33 |
C12H19NO5 | train | 9 |
C12H20Cl4N2O2 | train | 19 |
C12H20F2N2O3S | train | 17 |
C12H20F2N2O4 | train | 8 |
C12H20F3N3O3 | train | 5 |
C12H20N2O3S2 | train | 10 |
C12H20N2O4S | train | 8 |
C12H20N2O5 | train | 15 |
C12H20N4O2 | train | 60 |
C12H20N4O2S | train | 18 |
C12H20N4O2S2 | train | 8 |
C12H20N4O3 | train | 51 |
C12H20N4O3S | train | 52 |
C12H20N4O4S | train | 26 |
C12H20N4O6S | train | 34 |
C12H20N4O7 | train | 15 |
C12H20N4OS | train | 8 |
C12H20N8S | train | 44 |
C12H20O4 | train | 20 |
C12H20O5 | train | 10 |
C12H20O7 | train | 13 |
C12H21ClN6O | train | 26 |
C12H21F3N2O4S | train | 18 |
C12H21N | train | 24 |
C12H21N3O2 | train | 19 |
C12H21N3O2S | train | 8 |
C12H21N3O3 | train | 7 |
C12H21N3O3S | train | 21 |
C12H21N3O5S3 | train | 34 |
C12H21N3OS | train | 26 |
C12H21N5O | train | 29 |
C12H21N5O2 | train | 8 |
C12H21N5O2S2 | train | 31 |
C12H21N5O3S | train | 29 |
C12H21NO3 | train | 47 |
C12H21NO4 | train | 27 |
C12H21NO5 | train | 33 |
C12H21NO6 | train | 5 |
C12H22N2O2 | train | 26 |
C12H22N2O3 | train | 8 |
C12H22N2O3S | train | 13 |
C12H22N2O4 | train | 73 |
C12H22N2O4S | train | 22 |
C12H22N2O5S | train | 18 |
C12H22N4O2 | train | 14 |
C12H22N4O3 | train | 5 |
C12H22N4O3S | train | 8 |
C12H22NO4+ | train | 8 |
C12H22O11 | train | 318 |
C12H22O12 | train | 5 |
C12H22O4 | train | 28 |
C12H22O6 | train | 8 |
C12H22O7 | train | 4 |
C12H23N3O3S | train | 5 |
C12H23N3O3S2 | train | 10 |
C12H23N5O2S | train | 13 |
C12H23N5O3 | train | 18 |
C12H23NO10S3 | train | 8 |
C12H23NO2 | train | 13 |
C12H23NO5 | train | 5 |
C12H23O4P | train | 12 |
C12H24N2O3S | train | 15 |
C12H24N2O4 | train | 9 |
C12H24N2O7 | train | 10 |
C12H24N4O4S | train | 18 |
C12H24NO4+ | train | 45 |
C12H24O11 | train | 91 |
C12H24O3 | train | 3 |
C12H24O5S | train | 5 |
C12H25N3O2 | train | 32 |
C12H25N3O4S2 | train | 21 |
C12H26N6O3 | train | 10 |
C12H27O4P | train | 7 |
C12H4Cl2F6N4OS | train | 26 |
C12H6BrN5OS | train | 10 |
C12H6BrN5S2 | train | 2 |
C12H6Cl2N2O2S | train | 13 |
C12H6Cl2N2OS2 | train | 16 |
C12H6Cl4O2S | train | 13 |
C12H6Cl4O3S | train | 5 |
C12H6ClF3N4O3 | train | 9 |
C12H6ClFN4O3 | train | 8 |
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