formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C7H11N3O | train | 13 |
C7H11N3O2 | train | 110 |
C7H11N3O3 | train | 10 |
C7H11N3O6S | train | 26 |
C7H11NO2 | train | 9 |
C7H11NO3 | train | 181 |
C7H11NO3S | train | 13 |
C7H11NO4 | train | 71 |
C7H11NO4S | train | 25 |
C7H11NO5 | train | 5 |
C7H12N2O2 | train | 10 |
C7H12N2O3 | train | 19 |
C7H12N2O5 | train | 10 |
C7H12N2S2 | train | 5 |
C7H12N4O2S | train | 5 |
C7H12O4 | train | 49 |
C7H12O4S | train | 21 |
C7H12O6 | train | 10 |
C7H13NO3 | train | 42 |
C7H13NO3S | train | 15 |
C7H13NO5S | train | 30 |
C7H14N2O3 | train | 19 |
C7H14N2O4 | train | 18 |
C7H14N4 | train | 22 |
C7H14N4O2S | train | 5 |
C7H14O6 | train | 9 |
C7H14O8 | train | 8 |
C7H15N3O2 | train | 10 |
C7H15N3O3 | train | 17 |
C7H15N4O3+ | train | 5 |
C7H15N5O4 | train | 15 |
C7H16N2O | train | 8 |
C7H16N4O2 | train | 45 |
C7H16NO2+ | train | 28 |
C7H16NO3+ | train | 47 |
C7H16O7 | train | 15 |
C7H17NO5 | train | 10 |
C7H18NO2P | train | 9 |
C7H3Br3O3 | train | 2 |
C7H3ClF3NO2 | train | 6 |
C7H3I3O3 | train | 5 |
C7H4ClFO3 | train | 13 |
C7H4ClN3O2 | train | 18 |
C7H4ClNO2 | train | 13 |
C7H4ClNO2S | train | 5 |
C7H4F2N4O2 | train | 13 |
C7H4F3NO3 | train | 24 |
C7H4F6N2O2 | train | 8 |
C7H4N2O2S | train | 33 |
C7H4O3S | train | 8 |
C7H4O6 | train | 5 |
C7H5Cl2NO2 | train | 5 |
C7H5ClN2O | train | 10 |
C7H5ClO3 | train | 8 |
C7H5F2NO2 | train | 13 |
C7H5F2NO3 | train | 5 |
C7H5F3N2O2 | train | 42 |
C7H5F3N2O3 | train | 13 |
C7H5F3N6OS3 | train | 10 |
C7H5FN2O | train | 10 |
C7H5IN2O3 | train | 10 |
C7H5N3O2 | train | 135 |
C7H5N3O5 | train | 5 |
C7H5N5O | train | 9 |
C7H5N5O3 | train | 13 |
C7H5NO2S | train | 15 |
C7H5NO3 | train | 4 |
C7H5NO3S | train | 27 |
C7H5NO4 | train | 4 |
C7H5NO4S | train | 5 |
C7H5NO5 | train | 13 |
C7H5NS2 | train | 5 |
C7H6Br2N2O2 | train | 10 |
C7H6Cl2N2O4S | train | 5 |
C7H6ClF3N2O2 | train | 16 |
C7H6ClIN2O2 | train | 10 |
C7H6ClN3O4S2 | train | 15 |
C7H6ClNO2 | train | 14 |
C7H6ClNO3 | train | 14 |
C7H6FNO2 | train | 13 |
C7H6N2 | train | 5 |
C7H6N2O2S | train | 56 |
C7H6N2O3S | train | 10 |
C7H6N4 | train | 10 |
C7H6N4O2 | train | 42 |
C7H6O2 | train | 10 |
C7H6O3 | train | 48 |
C7H6O4 | train | 53 |
C7H6O5 | train | 31 |
C7H7BrN2O2 | train | 10 |
C7H7BrN4O2 | train | 13 |
C7H7Cl2N3O | train | 8 |
C7H7Cl2NO4S2 | train | 5 |
C7H7ClN2O2 | train | 18 |
C7H7F2N3O2 | train | 5 |
C7H7F3N2O2 | train | 45 |
C7H7F3N2O3 | train | 26 |
C7H7N3OS | train | 16 |
C7H7N5OS4 | train | 20 |
C7H7NO2 | train | 15 |
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