formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C16H10ClF6NO2 | train | 17 |
C16H10ClFN2O2 | train | 10 |
C16H10ClN3O2S | train | 5 |
C16H10ClN3O3S | train | 5 |
C16H10ClN3O5 | train | 10 |
C16H10ClN5O | train | 8 |
C16H10F2N2O2 | train | 13 |
C16H10F2N6O | train | 9 |
C16H10F4N4 | train | 23 |
C16H10F6N8S2 | train | 16 |
C16H10FN3 | train | 37 |
C16H10FN3O2 | train | 13 |
C16H10FN3OS2 | train | 5 |
C16H10FN5O | train | 13 |
C16H10IN3O2 | train | 13 |
C16H10N2O | train | 5 |
C16H10N2O8S2 | train | 10 |
C16H10N2OS2 | train | 16 |
C16H10O | train | 11 |
C16H10O10S3 | train | 5 |
C16H10O7 | train | 16 |
C16H11BrClN3O2S | train | 18 |
C16H11BrClN3OS | train | 13 |
C16H11BrFN3O2 | train | 5 |
C16H11BrN2O | train | 40 |
C16H11BrN2O2 | train | 22 |
C16H11BrN2O4 | train | 5 |
C16H11BrN4O | train | 5 |
C16H11BrN6O | train | 10 |
C16H11BrO3 | train | 5 |
C16H11Cl2F2N3OS2 | train | 5 |
C16H11Cl2N3O2S | train | 13 |
C16H11Cl2N3O3 | train | 13 |
C16H11Cl2N3OS2 | train | 10 |
C16H11Cl2N5 | train | 10 |
C16H11Cl2NO | train | 5 |
C16H11Cl3F3N3O3 | train | 9 |
C16H11ClF2N4O | train | 13 |
C16H11ClF3N3O2S | train | 8 |
C16H11ClF3N3OS3 | train | 7 |
C16H11ClF6N2O | train | 5 |
C16H11ClN2O | train | 5 |
C16H11ClN2O2S | train | 16 |
C16H11ClN2O3 | train | 23 |
C16H11ClN2O3S | train | 8 |
C16H11ClN2OS | train | 14 |
C16H11ClN4O | train | 5 |
C16H11ClN4O2S3 | train | 16 |
C16H11ClN4S | train | 10 |
C16H11ClN6O3S | train | 8 |
C16H11ClO4S | train | 8 |
C16H11F2N5O | train | 6 |
C16H11F2NO2S | train | 13 |
C16H11F3N2O | train | 24 |
C16H11F3N2O2 | train | 28 |
C16H11F3N2OS | train | 9 |
C16H11F3N4O | train | 13 |
C16H11F3N4O2 | train | 10 |
C16H11F4N3O2S | train | 5 |
C16H11FN2O2S | train | 30 |
C16H11FN4O2 | train | 11 |
C16H11FN4S | train | 16 |
C16H11FN6 | train | 13 |
C16H11FN6O2S2 | train | 13 |
C16H11N3 | train | 5 |
C16H11N3O | train | 8 |
C16H11N3O2 | train | 10 |
C16H11N3O3 | train | 10 |
C16H11N3O4 | train | 16 |
C16H11N3O4S | train | 5 |
C16H11N3S2 | train | 8 |
C16H11N5O2 | train | 16 |
C16H11N5O2S | train | 12 |
C16H11N5S | train | 21 |
C16H11N7O | train | 5 |
C16H11NO2 | train | 12 |
C16H11NO3 | train | 13 |
C16H11NO3S2 | train | 8 |
C16H11NO4S | train | 24 |
C16H12BrClN2O4 | train | 4 |
C16H12BrF2N3O2 | train | 5 |
C16H12BrN3O | train | 24 |
C16H12BrNO | train | 6 |
C16H12BrNO2 | train | 5 |
C16H12BrNO3 | train | 10 |
C16H12Cl2N2 | train | 12 |
C16H12Cl2N2O4S | train | 9 |
C16H12Cl2N2S | train | 8 |
C16H12Cl2N4O | train | 5 |
C16H12Cl2O7 | train | 5 |
C16H12ClF3N2O5S2 | train | 8 |
C16H12ClFN2O4S | train | 10 |
C16H12ClFN4O | train | 28 |
C16H12ClFN4O2 | train | 10 |
C16H12ClFN4O3 | train | 15 |
C16H12ClN3O | train | 5 |
C16H12ClN3O2 | train | 95 |
C16H12ClN3O2S | train | 63 |
C16H12ClN3OS | train | 97 |
C16H12ClN5O | train | 8 |
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