formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C14H20O6 | test | 5 |
C14H21N3O2S | test | 58 |
C14H21N3O2S2 | test | 49 |
C14H22N2O3 | test | 115 |
C14H22N2S | test | 8 |
C14H22N4O2S2 | test | 38 |
C14H22N4O9 | test | 10 |
C14H22O4 | test | 13 |
C14H23ClN4O | test | 10 |
C14H23N3 | test | 5 |
C14H23N3O2S2 | test | 5 |
C14H23N5O4S | test | 22 |
C14H23NO3 | test | 58 |
C14H24N6O4 | test | 5 |
C14H25N5O3S | test | 84 |
C14H25NO4 | test | 61 |
C14H26N2O3S | test | 50 |
C14H26N2O5S | test | 31 |
C14H26N4O | test | 13 |
C14H28N2O4S | test | 8 |
C14H32N2O4 | test | 7 |
C14H9Cl2NO4S | test | 8 |
C14H9F3N2O2S2 | test | 5 |
C15H10BrNO2S | test | 5 |
C15H10Cl2N4 | test | 10 |
C15H10F2N4OS | test | 10 |
C15H11F3N4O | test | 39 |
C15H12BrN3S | test | 8 |
C15H12ClF3N4O | test | 36 |
C15H12ClF3N4OS | test | 19 |
C15H12ClNO3S | test | 22 |
C15H12ClNO4 | test | 17 |
C15H12F2N2O2 | test | 11 |
C15H12F2N2O2S | test | 34 |
C15H12F2N4O2S | test | 12 |
C15H12F3NO3S | test | 5 |
C15H12I3NO4 | test | 90 |
C15H12O7 | test | 47 |
C15H13ClN2O4 | test | 8 |
C15H13ClN4O | test | 78 |
C15H13ClN4O2 | test | 15 |
C15H13ClN6 | test | 10 |
C15H13ClN6O | test | 13 |
C15H13FN4OS | test | 26 |
C15H13N3O2 | test | 21 |
C15H13N3O3S | test | 61 |
C15H13N3O4S | test | 29 |
C15H13N7S | test | 40 |
C15H14BrN3O3S2 | test | 13 |
C15H14BrN5 | test | 16 |
C15H14ClFN2O2 | test | 8 |
C15H14ClFN4O4S | test | 5 |
C15H14ClN3O2 | test | 92 |
C15H14ClN3O2S2 | test | 5 |
C15H14ClNO4S | test | 25 |
C15H14F2N4O | test | 41 |
C15H14F4N4 | test | 16 |
C15H14F4N4O | test | 4 |
C15H14N2O4S4 | test | 13 |
C15H15BrFN5 | test | 16 |
C15H15BrN2O2 | test | 24 |
C15H15ClN2O3 | test | 33 |
C15H15ClN4O3 | test | 10 |
C15H15FN2O4 | test | 10 |
C15H15FN6O2S2 | test | 13 |
C15H15FN6O3 | test | 10 |
C15H15N5O2 | test | 29 |
C15H15N5O3 | test | 75 |
C15H15N5OS | test | 139 |
C15H15N7S | test | 26 |
C15H16BrN5O2 | test | 15 |
C15H16Cl2N2O | test | 45 |
C15H16Cl3N5 | test | 5 |
C15H16F3N3O4S | test | 15 |
C15H16FN3O2S | test | 21 |
C15H16N2O3 | test | 84 |
C15H16N6O3S | test | 16 |
C15H16N6S2 | test | 5 |
C15H16N8 | test | 8 |
C15H16N8O | test | 26 |
C15H16O5 | test | 57 |
C15H16O6 | test | 46 |
C15H17BrN4S | test | 8 |
C15H17Cl2N3O2 | test | 5 |
C15H17ClN2O3 | test | 46 |
C15H17F2N3O3S | test | 5 |
C15H17F3N2O2S | test | 5 |
C15H17F3N2O3 | test | 12 |
C15H17F3N4O2 | test | 52 |
C15H17FN4O3 | test | 13 |
C15H17FN6O2 | test | 5 |
C15H17IN2O2 | test | 24 |
C15H17N7O | test | 57 |
C15H17N7O5S3 | test | 5 |
C15H18BrNO | test | 8 |
C15H18ClF2NO4S | test | 5 |
C15H18ClFN2O2 | test | 8 |
C15H18ClN3O4 | test | 10 |
C15H18ClNO3S | test | 5 |
C15H18F2N2O3S | test | 8 |
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