formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C17H20F6N2O3 | train | 78 |
C17H20FN3O | train | 47 |
C17H20FN3O2 | train | 80 |
C17H20FN3O2S | train | 8 |
C17H20FN3O3 | train | 77 |
C17H20FN3O4S | train | 20 |
C17H20FN3OS | train | 18 |
C17H20FN3S | train | 8 |
C17H20FN5O | train | 26 |
C17H20FN5O2 | train | 41 |
C17H20FN5O3 | train | 15 |
C17H20FN5OS | train | 14 |
C17H20FN5S | train | 8 |
C17H20FNO3 | train | 8 |
C17H20FNO4 | train | 30 |
C17H20FNO5S | train | 18 |
C17H20N2O | train | 27 |
C17H20N2O2 | train | 100 |
C17H20N2O2S2 | train | 8 |
C17H20N2O3 | train | 301 |
C17H20N2O3S | train | 246 |
C17H20N2O3S3 | train | 21 |
C17H20N2O4S | train | 155 |
C17H20N2O4S2 | train | 43 |
C17H20N2O5 | train | 62 |
C17H20N2O5S2 | train | 13 |
C17H20N2O6 | train | 13 |
C17H20N2O6S | train | 23 |
C17H20N2OS2 | train | 13 |
C17H20N2S | train | 13 |
C17H20N4 | train | 8 |
C17H20N4O | train | 101 |
C17H20N4O2 | train | 420 |
C17H20N4O3S | train | 16 |
C17H20N4O4 | train | 118 |
C17H20N4O6 | train | 10 |
C17H20N4OS | train | 142 |
C17H20N4OS2 | train | 13 |
C17H20N6 | train | 101 |
C17H20N6O2 | train | 115 |
C17H20N6O4 | train | 18 |
C17H20N6O4S | train | 29 |
C17H20N8 | train | 65 |
C17H20N8O2 | train | 8 |
C17H20N8S | train | 5 |
C17H20O10 | train | 17 |
C17H20O11 | train | 5 |
C17H20O4 | train | 28 |
C17H20O6 | train | 26 |
C17H20O7 | train | 13 |
C17H20O9 | train | 95 |
C17H21BrN4O3S | train | 5 |
C17H21BrN4O4 | train | 10 |
C17H21Cl2FN2O3 | train | 15 |
C17H21Cl2N5O | train | 12 |
C17H21Cl2NO2 | train | 10 |
C17H21ClFN3O2 | train | 8 |
C17H21ClN2O | train | 8 |
C17H21ClN2O2 | train | 36 |
C17H21ClN2O3 | train | 23 |
C17H21ClN2O4 | train | 10 |
C17H21ClN2O4S | train | 10 |
C17H21ClN2O5 | train | 13 |
C17H21ClN4O | train | 66 |
C17H21ClN4O3 | train | 8 |
C17H21ClN4O3S2 | train | 13 |
C17H21ClN4O4 | train | 21 |
C17H21ClN4OS | train | 23 |
C17H21ClN6 | train | 8 |
C17H21ClN6O2 | train | 14 |
C17H21ClO3 | train | 5 |
C17H21F2N3O | train | 29 |
C17H21F2N3O2 | train | 54 |
C17H21F2N3O3 | train | 36 |
C17H21F2N5 | train | 17 |
C17H21F3N2O | train | 12 |
C17H21F3N2O2S | train | 8 |
C17H21F3N4O3S | train | 14 |
C17H21F3N6O | train | 24 |
C17H21F3N6O2 | train | 8 |
C17H21F3N6O2S | train | 18 |
C17H21F4N3O2 | train | 25 |
C17H21F6N3O | train | 29 |
C17H21FN2O2 | train | 32 |
C17H21FN2O4 | train | 13 |
C17H21FN2OS | train | 12 |
C17H21FN4O | train | 57 |
C17H21FN4O2 | train | 23 |
C17H21FN6 | train | 6 |
C17H21FN6O | train | 23 |
C17H21N3O | train | 86 |
C17H21N3O2 | train | 298 |
C17H21N3O3 | train | 422 |
C17H21N3O3S | train | 292 |
C17H21N3O3S2 | train | 10 |
C17H21N3O4 | train | 111 |
C17H21N3O4S | train | 21 |
C17H21N3O4S2 | train | 19 |
C17H21N3O5S3 | train | 10 |
C17H21N3OS | train | 115 |
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