formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C19H22N2O2S | test | 137 |
C19H22N2O4S3 | test | 18 |
C19H22N4 | test | 52 |
C19H22N6 | test | 28 |
C19H22N6O2 | test | 68 |
C19H22N6O4 | test | 21 |
C19H22O9 | test | 20 |
C19H23BrN4O | test | 8 |
C19H23BrN4O3S | test | 10 |
C19H23ClN4O4 | test | 10 |
C19H23ClN4O4S | test | 24 |
C19H23F2N5O2 | test | 5 |
C19H23N3S | test | 24 |
C19H23N5O2 | test | 140 |
C19H23NO3 | test | 160 |
C19H23NO3S | test | 57 |
C19H24F4N4O3 | test | 16 |
C19H24FN3O | test | 24 |
C19H24N2O2S | test | 103 |
C19H24N2O4S | test | 39 |
C19H24N4 | test | 30 |
C19H24N4O3 | test | 99 |
C19H25ClFN3O5S | test | 16 |
C19H25ClN6O | test | 8 |
C19H25F3N4O3S | test | 8 |
C19H25N3O2S2 | test | 8 |
C19H25N3O3S | test | 86 |
C19H25N5OS | test | 21 |
C19H25NO2 | test | 34 |
C19H25NO3 | test | 64 |
C19H26ClN5O | test | 8 |
C19H26I3N3O9 | test | 30 |
C19H26N2O2 | test | 102 |
C19H26N4O2S | test | 21 |
C19H26N4O5S | test | 17 |
C19H26N6 | test | 21 |
C19H26N6O3S | test | 8 |
C19H26O5 | test | 36 |
C19H27N3O | test | 25 |
C19H27N3O3 | test | 166 |
C19H27N3O5 | test | 40 |
C19H27N5O3 | test | 26 |
C19H27N5O5 | test | 21 |
C19H27NO | test | 6 |
C19H28N2O4 | test | 53 |
C19H28N2O5 | test | 41 |
C19H28N4O2 | test | 88 |
C19H28N4O3S | test | 10 |
C19H28N4O3S2 | test | 16 |
C19H28N6 | test | 8 |
C19H28O11 | test | 38 |
C19H29ClN2O2 | test | 8 |
C19H29N5 | test | 8 |
C19H29N5O3S | test | 16 |
C19H30N2O | test | 16 |
C19H30N4O | test | 26 |
C19H30N4O3 | test | 8 |
C19H31NO2 | test | 26 |
C19H32N2O2 | test | 21 |
C20H11N3O2 | test | 9 |
C20H11N3O3 | test | 5 |
C20H12F2N6 | test | 16 |
C20H12F5N3O4 | test | 16 |
C20H13F3N4O2S | test | 17 |
C20H13F3N4OS | test | 5 |
C20H14ClF2NO5S | test | 8 |
C20H14F2N4 | test | 16 |
C20H14FN3O2S2 | test | 16 |
C20H14N2O2 | test | 58 |
C20H15NO2 | test | 21 |
C20H15NO4 | test | 8 |
C20H16BrN3O4 | test | 5 |
C20H16Cl2F3N3O3 | test | 5 |
C20H16F4N2O4 | test | 8 |
C20H16FN3OS2 | test | 5 |
C20H16N2O2 | test | 85 |
C20H16N2O3 | test | 5 |
C20H16N4O2S2 | test | 8 |
C20H16N6 | test | 14 |
C20H16N6O2S | test | 33 |
C20H16O3S | test | 5 |
C20H17BrN6O2 | test | 10 |
C20H17Cl2N9O2 | test | 23 |
C20H17ClFN3OS | test | 8 |
C20H17ClN2O2 | test | 13 |
C20H17ClN2O4S | test | 20 |
C20H17F3N6O | test | 8 |
C20H17FN2O3S | test | 5 |
C20H17FN4O2 | test | 29 |
C20H17FN4O3 | test | 5 |
C20H17N9 | test | 12 |
C20H18Cl2N4O3S | test | 10 |
C20H18ClF2N5O3 | test | 78 |
C20H18ClN3O3 | test | 86 |
C20H18F2N4O3 | test | 24 |
C20H18FNO3 | test | 33 |
C20H18N2O4S | test | 21 |
C20H18N4O | test | 42 |
C20H18N6 | test | 28 |
C20H18O10 | test | 59 |
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