formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C13H10BrN3O4 | train | 5 |
C13H10BrN3OS | train | 13 |
C13H10BrN5 | train | 8 |
C13H10Cl2N2O3S | train | 23 |
C13H10Cl2N2O4S | train | 8 |
C13H10Cl2N4O | train | 33 |
C13H10Cl2N4O2 | train | 29 |
C13H10Cl2N4OS | train | 5 |
C13H10Cl2N4S | train | 5 |
C13H10Cl2N6O3 | train | 10 |
C13H10Cl2O2 | train | 5 |
C13H10Cl3N3O | train | 5 |
C13H10Cl3N3O2 | train | 10 |
C13H10ClF2N3O4 | train | 8 |
C13H10ClN3O4S2 | train | 26 |
C13H10ClN3OS2 | train | 8 |
C13H10ClN3OS3 | train | 8 |
C13H10ClN5O2 | train | 29 |
C13H10ClN5OS | train | 18 |
C13H10ClN5S | train | 13 |
C13H10ClNO3 | train | 13 |
C13H10ClNO4 | train | 27 |
C13H10ClNO4S | train | 8 |
C13H10F2N2O2 | train | 27 |
C13H10F3N3O | train | 8 |
C13H10F3N5 | train | 25 |
C13H10F3N5O | train | 9 |
C13H10F4N4O | train | 8 |
C13H10F5N3 | train | 13 |
C13H10F6N2O3 | train | 5 |
C13H10FN3 | train | 13 |
C13H10FNO3S2 | train | 13 |
C13H10IN3OS | train | 13 |
C13H10N2 | train | 13 |
C13H10N2O | train | 13 |
C13H10N2O2 | train | 10 |
C13H10N2O2S | train | 5 |
C13H10N2O3S | train | 27 |
C13H10N2O5 | train | 8 |
C13H10N4O3 | train | 5 |
C13H10N4O3S | train | 16 |
C13H10N4OS2 | train | 5 |
C13H10N4S2 | train | 26 |
C13H10N6S2 | train | 5 |
C13H10N8S | train | 21 |
C13H10O3 | train | 4 |
C13H10O4 | train | 11 |
C13H10O6 | train | 5 |
C13H11BrClNO2 | train | 1 |
C13H11BrFN3O | train | 5 |
C13H11BrFNO2 | train | 5 |
C13H11BrN2O2S | train | 30 |
C13H11BrN2O3 | train | 19 |
C13H11BrN2O5S | train | 8 |
C13H11Cl2N3O2 | train | 13 |
C13H11Cl2N3O2S | train | 22 |
C13H11Cl2N5 | train | 10 |
C13H11Cl2N5O | train | 18 |
C13H11Cl2N7OS3 | train | 8 |
C13H11Cl2NO2S | train | 5 |
C13H11ClF3N5 | train | 8 |
C13H11ClFN5O | train | 5 |
C13H11ClN2O2 | train | 41 |
C13H11ClN2O2S2 | train | 16 |
C13H11ClN2O3S | train | 39 |
C13H11ClN2O4S | train | 13 |
C13H11ClN4O2S | train | 16 |
C13H11ClN4OS | train | 37 |
C13H11ClN4S2 | train | 30 |
C13H11ClN6OS | train | 45 |
C13H11ClO | train | 2 |
C13H11F2NO2S | train | 21 |
C13H11F2NO3 | train | 5 |
C13H11F2NO4S2 | train | 13 |
C13H11F3N2O2 | train | 5 |
C13H11F3N2O3 | train | 5 |
C13H11F3N4O2 | train | 13 |
C13H11F3N4O3 | train | 26 |
C13H11F3N4OS | train | 23 |
C13H11F3N4S | train | 13 |
C13H11F3N6O | train | 36 |
C13H11F3N6O2S | train | 16 |
C13H11F4N3O | train | 71 |
C13H11F4N5 | train | 12 |
C13H11F6N3O5 | train | 13 |
C13H11FIN3O2 | train | 23 |
C13H11FN2O2 | train | 26 |
C13H11FN2O5S | train | 8 |
C13H11FN4O2S | train | 40 |
C13H11FN6O | train | 5 |
C13H11FN6O2S | train | 18 |
C13H11IN2O | train | 8 |
C13H11IN2O3 | train | 10 |
C13H11N2+ | train | 6 |
C13H11N3 | train | 30 |
C13H11N3O | train | 5 |
C13H11N3O2 | train | 13 |
C13H11N3O2S2 | train | 21 |
C13H11N3O6S2 | train | 10 |
C13H11N3OS | train | 29 |
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