formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C19H20BrN3O2 | train | 10 |
C19H20BrN5O | train | 5 |
C19H20BrN5O2 | train | 10 |
C19H20BrNO | train | 5 |
C19H20Cl2N2O2 | train | 8 |
C19H20Cl2N2O4S | train | 5 |
C19H20Cl2N4O4S | train | 15 |
C19H20Cl2N4O5 | train | 13 |
C19H20Cl2N6O2S2 | train | 13 |
C19H20ClN3 | train | 16 |
C19H20ClN3O2 | train | 8 |
C19H20ClN3O3S2 | train | 5 |
C19H20ClN3O4 | train | 8 |
C19H20ClN3O4S | train | 5 |
C19H20ClN3O5S | train | 10 |
C19H20ClN5O | train | 8 |
C19H20ClN5O3S | train | 5 |
C19H20ClN7O | train | 18 |
C19H20ClN7O2 | train | 23 |
C19H20ClNO | train | 8 |
C19H20ClNO2 | train | 15 |
C19H20ClNO3 | train | 13 |
C19H20ClNO3S | train | 5 |
C19H20ClNO3S2 | train | 5 |
C19H20ClNO4 | train | 31 |
C19H20ClNO6S | train | 8 |
C19H20F2N2O2 | train | 77 |
C19H20F2N2O4 | train | 16 |
C19H20F2N4O | train | 21 |
C19H20F2N4O2 | train | 13 |
C19H20F2N4O3 | train | 16 |
C19H20F2N4O4 | train | 40 |
C19H20F2N6O2S | train | 5 |
C19H20F3IN2O5S | train | 15 |
C19H20F3N3O | train | 5 |
C19H20F3N3O2 | train | 24 |
C19H20F3N3O3 | train | 42 |
C19H20F3N5 | train | 13 |
C19H20F3N5O2 | train | 6 |
C19H20F3N5O3 | train | 8 |
C19H20F3N7O2 | train | 5 |
C19H20F3NO2 | train | 16 |
C19H20F4N4O2S | train | 19 |
C19H20FN3O2 | train | 66 |
C19H20FN3O2S | train | 25 |
C19H20FN3O3 | train | 46 |
C19H20FN3O3S | train | 8 |
C19H20FN3OS | train | 8 |
C19H20FN5 | train | 24 |
C19H20FN5O | train | 24 |
C19H20FN5O2S | train | 5 |
C19H20FN5O3 | train | 9 |
C19H20FN7O | train | 13 |
C19H20FNO2 | train | 16 |
C19H20FNO2S | train | 5 |
C19H20FNO4 | train | 16 |
C19H20FNOS | train | 5 |
C19H20IN3O5 | train | 10 |
C19H20N2 | train | 21 |
C19H20N2O2 | train | 302 |
C19H20N2O2S2 | train | 29 |
C19H20N2O3 | train | 362 |
C19H20N2O3S | train | 74 |
C19H20N2O4 | train | 337 |
C19H20N2O4S | train | 58 |
C19H20N2O4S3 | train | 12 |
C19H20N2O5 | train | 23 |
C19H20N2O5S2 | train | 18 |
C19H20N2OS | train | 68 |
C19H20N2OS2 | train | 13 |
C19H20N2S | train | 15 |
C19H20N4 | train | 43 |
C19H20N4O | train | 342 |
C19H20N4O2 | train | 240 |
C19H20N4O2S | train | 31 |
C19H20N4O2S2 | train | 8 |
C19H20N4O3 | train | 90 |
C19H20N4O3S | train | 34 |
C19H20N4O4 | train | 5 |
C19H20N4O4S | train | 50 |
C19H20N4O5S | train | 12 |
C19H20N4O5S2 | train | 5 |
C19H20N4OS | train | 38 |
C19H20N4S | train | 8 |
C19H20N6 | train | 21 |
C19H20N6O | train | 48 |
C19H20N6O2 | train | 5 |
C19H20N6O2S | train | 22 |
C19H20N6O3 | train | 21 |
C19H20N6O4S | train | 5 |
C19H20N6OS | train | 15 |
C19H20N8S2 | train | 8 |
C19H20O10 | train | 31 |
C19H20O4 | train | 28 |
C19H20O5 | train | 98 |
C19H20O9 | train | 10 |
C19H21Br2N3O | train | 5 |
C19H21BrN2O3S | train | 22 |
C19H21BrN4O2S | train | 9 |
C19H21BrN4O3 | train | 18 |
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