formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C16H24N6 | test | 22 |
C16H24N6O | test | 81 |
C16H25N7O2 | test | 27 |
C16H25NO4S | test | 32 |
C16H26F3N3O2 | test | 9 |
C16H28N2O2 | test | 32 |
C16H28N4O | test | 16 |
C16H28N4O2S | test | 13 |
C16H28O4 | test | 12 |
C16H30N2O3S | test | 10 |
C16H8Cl2N4OS | test | 5 |
C17H10N2O5 | test | 8 |
C17H10N2OS2 | test | 2 |
C17H11BrClN3O3 | test | 16 |
C17H11ClN2O2S | test | 13 |
C17H11F2N5 | test | 6 |
C17H11NO7 | test | 6 |
C17H12Cl2F3N7O2S | test | 10 |
C17H12Cl2N2O6S | test | 15 |
C17H12ClF3N2O3 | test | 8 |
C17H12ClN3OS2 | test | 5 |
C17H12ClNOS | test | 8 |
C17H12FN3O2S | test | 39 |
C17H12FN5O2 | test | 56 |
C17H12N6O | test | 18 |
C17H13F2NO4S | test | 5 |
C17H13F3N6O | test | 34 |
C17H13FN2OS | test | 40 |
C17H13N3O3 | test | 71 |
C17H14BrN3O | test | 20 |
C17H14Cl2F2N2O4 | test | 27 |
C17H14ClF3N8 | test | 11 |
C17H14ClFN2O | test | 5 |
C17H14ClFO3 | test | 8 |
C17H14ClN5O5S | test | 15 |
C17H14F2N4O3S | test | 16 |
C17H14F3N3O2S | test | 36 |
C17H14FN3O2S | test | 15 |
C17H14FN3OS | test | 55 |
C17H14FNO5 | test | 10 |
C17H14N4O3 | test | 53 |
C17H14O5 | test | 37 |
C17H15BrN2O2S2 | test | 13 |
C17H15BrN2O4S | test | 14 |
C17H15Cl2F3N4O | test | 18 |
C17H15ClN4OS | test | 44 |
C17H15F2N3O4S | test | 8 |
C17H15FN2O2S | test | 15 |
C17H15FN2OS | test | 31 |
C17H15FN4O2 | test | 39 |
C17H15N3O4 | test | 154 |
C17H16BrN3O | test | 8 |
C17H16BrN5O2S | test | 10 |
C17H16BrNO2 | test | 5 |
C17H16BrNO3S | test | 5 |
C17H16ClN3O4 | test | 16 |
C17H16ClN5 | test | 5 |
C17H16F3N3O4 | test | 40 |
C17H16F3N3O5S | test | 10 |
C17H16F3N5OS | test | 13 |
C17H16FN3O | test | 33 |
C17H16FN3O2S | test | 105 |
C17H16N4O2S | test | 166 |
C17H16N4O3S2 | test | 5 |
C17H16N6O3S2 | test | 5 |
C17H16N8OS | test | 13 |
C17H17ClF3N5O | test | 5 |
C17H17ClN2O4S | test | 13 |
C17H17ClN4O2 | test | 59 |
C17H17ClN4O3 | test | 10 |
C17H17ClN4O4S2 | test | 21 |
C17H17ClN4S | test | 16 |
C17H17F3N2O3S | test | 18 |
C17H17FN2O2S | test | 41 |
C17H17N5O | test | 291 |
C17H17N5O4 | test | 21 |
C17H17N7 | test | 42 |
C17H17NO5 | test | 23 |
C17H18ClN3O2 | test | 121 |
C17H18ClNO4 | test | 5 |
C17H18ClNS | test | 8 |
C17H18F3N7O2 | test | 14 |
C17H18N2O2S | test | 177 |
C17H18N2O2S2 | test | 57 |
C17H18O10 | test | 15 |
C17H19ClN4 | test | 17 |
C17H19ClN4O3 | test | 13 |
C17H19F2N5O2 | test | 21 |
C17H19F3N4O4S | test | 5 |
C17H19FN2O4 | test | 5 |
C17H19FN2O4S2 | test | 8 |
C17H19IN2O3 | test | 13 |
C17H19N2S+ | test | 6 |
C17H19N3O2S | test | 248 |
C17H19N7O4 | test | 18 |
C17H19NO | test | 60 |
C17H19NO4S2 | test | 5 |
C17H19NO5 | test | 29 |
C17H19NOS2 | test | 47 |
C17H20BrN5O | test | 5 |
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