formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C21H36N2O3S | test | 8 |
C21H38N+ | test | 37 |
C21H40N8O6 | test | 13 |
C22H14FN5 | test | 13 |
C22H14FN7 | test | 8 |
C22H14N2O5 | test | 17 |
C22H16ClNO5 | test | 16 |
C22H17Cl2F6N3O3 | test | 28 |
C22H17ClN6O | test | 52 |
C22H17FN4O3S | test | 14 |
C22H18Cl2N2O2 | test | 23 |
C22H18F2N4O2 | test | 10 |
C22H18F2N4O2S | test | 37 |
C22H18F3N5O2 | test | 16 |
C22H18FN3O2 | test | 20 |
C22H18FN3O2S | test | 31 |
C22H18N2OS | test | 32 |
C22H18N4 | test | 7 |
C22H18N4O3 | test | 5 |
C22H19F4N3O3 | test | 29 |
C22H19FN4O2 | test | 49 |
C22H19FO4 | test | 5 |
C22H19N3O2S3 | test | 8 |
C22H20Br2N2O2 | test | 5 |
C22H20BrFN4 | test | 5 |
C22H20BrFN4O | test | 5 |
C22H20ClFN4O3 | test | 29 |
C22H20ClFN4O3S | test | 10 |
C22H20ClN7O | test | 8 |
C22H20ClNO5 | test | 13 |
C22H20F2N4O2 | test | 46 |
C22H20F3N5O3S | test | 14 |
C22H20FN3O3S | test | 8 |
C22H20N6 | test | 13 |
C22H20O12 | test | 44 |
C22H20O3 | test | 5 |
C22H21BrN2O2 | test | 4 |
C22H21Cl2N3O4 | test | 15 |
C22H21N3O2 | test | 27 |
C22H21N5O | test | 26 |
C22H21N9O | test | 18 |
C22H21N9O2 | test | 17 |
C22H21NO | test | 16 |
C22H21NO7 | test | 43 |
C22H22BrClN4O2 | test | 15 |
C22H22ClN3O3 | test | 13 |
C22H22F3N5O | test | 8 |
C22H22FN3O2 | test | 68 |
C22H22FNO4S | test | 8 |
C22H22N2O3S2 | test | 18 |
C22H22O13 | test | 10 |
C22H23BrN2O3 | test | 5 |
C22H23FN2O5S | test | 13 |
C22H23FN6O | test | 10 |
C22H23NO4S2 | test | 26 |
C22H24ClN5O | test | 13 |
C22H24F3N3O3 | test | 15 |
C22H24FN3O3 | test | 21 |
C22H24FN5O | test | 8 |
C22H24FN5O4 | test | 26 |
C22H24N2O4S | test | 76 |
C22H24N4O5S | test | 31 |
C22H24N4OS | test | 18 |
C22H25BrN2O2 | test | 21 |
C22H25ClN4OS | test | 8 |
C22H25ClN6O4S | test | 16 |
C22H25ClO7 | test | 51 |
C22H25F3N4O2 | test | 11 |
C22H25N3 | test | 8 |
C22H25NO6S | test | 10 |
C22H25NO8 | test | 8 |
C22H25NO9 | test | 16 |
C22H26ClN7O | test | 13 |
C22H26ClN7O2S | test | 57 |
C22H26FN3O4 | test | 13 |
C22H26N2O4 | test | 131 |
C22H26N2O5 | test | 51 |
C22H26N4O | test | 46 |
C22H26N4O2S2 | test | 6 |
C22H26N4O4S | test | 88 |
C22H26N4O5 | test | 8 |
C22H26O12 | test | 30 |
C22H27FN6O2 | test | 14 |
C22H27N3O2 | test | 57 |
C22H27N3O5 | test | 28 |
C22H27NO3 | test | 18 |
C22H27NO4S | test | 8 |
C22H27NO8 | test | 13 |
C22H28ClN3O2 | test | 13 |
C22H28F3N7 | test | 8 |
C22H28N2O2 | test | 41 |
C22H29N3O | test | 10 |
C22H29NO5 | test | 16 |
C22H29NO6 | test | 23 |
C22H30Cl2N10 | test | 43 |
C22H30ClN3O2 | test | 15 |
C22H30ClN5O3S | test | 11 |
C22H30O3 | test | 21 |
C22H31N3O5 | test | 41 |
C22H31N5O3 | test | 14 |
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