formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C13H12Cl2N2O2S | test | 39 |
C13H12Cl2N2O3S | test | 12 |
C13H12Cl2O4 | test | 5 |
C13H12ClF3N4O2 | test | 26 |
C13H12ClFN4OS | test | 19 |
C13H12ClN3O3S | test | 40 |
C13H12N2O3 | test | 41 |
C13H12N8O4S3 | test | 5 |
C13H13BrFN3O | test | 10 |
C13H13BrN4S | test | 5 |
C13H13Cl2N3O2 | test | 21 |
C13H13ClN2O2S | test | 6 |
C13H13ClN2OS2 | test | 33 |
C13H13F4N3O2 | test | 25 |
C13H13N5O5S2 | test | 18 |
C13H13N5S2 | test | 31 |
C13H14BrClN4O2S | test | 8 |
C13H14BrN3S | test | 5 |
C13H14BrN5O3 | test | 5 |
C13H14Cl2FN3O2S | test | 13 |
C13H14ClN3O3S | test | 13 |
C13H14ClN7 | test | 5 |
C13H14ClNO3S2 | test | 13 |
C13H14F2N4O4S | test | 13 |
C13H14F3N3O | test | 8 |
C13H14F3N3O2 | test | 5 |
C13H14F3NO2 | test | 16 |
C13H14FN5O | test | 13 |
C13H14IN3O2 | test | 10 |
C13H14N2O4S | test | 21 |
C13H14N4O3 | test | 23 |
C13H14N4O4S | test | 25 |
C13H15ClN4O2S | test | 8 |
C13H15F2N5O2S | test | 26 |
C13H15N3O3S2 | test | 42 |
C13H15N3O4S2 | test | 23 |
C13H15NO3S2 | test | 16 |
C13H16Cl2N6 | test | 8 |
C13H16ClF3N4O | test | 26 |
C13H16ClN3O3S | test | 13 |
C13H16ClN5O | test | 8 |
C13H16ClNO3 | test | 50 |
C13H16ClNO3S | test | 21 |
C13H16ClNO4S | test | 17 |
C13H16F2N2O4S | test | 11 |
C13H16F3N5O3 | test | 16 |
C13H16FN3O4S | test | 5 |
C13H16FNO3 | test | 49 |
C13H16N2O5 | test | 10 |
C13H16N4OS2 | test | 31 |
C13H16O4 | test | 4 |
C13H16O7 | test | 47 |
C13H17BrN4O2 | test | 42 |
C13H17Cl2N3O | test | 50 |
C13H17ClN2O2 | test | 29 |
C13H17ClN4O | test | 6 |
C13H17ClN4OS | test | 7 |
C13H17F2N3O3 | test | 8 |
C13H17F2NO2S | test | 28 |
C13H17N3O4S2 | test | 10 |
C13H17N5O2S2 | test | 8 |
C13H17N5O3 | test | 50 |
C13H17N5O3S | test | 28 |
C13H17N5O8S2 | test | 26 |
C13H17NO4S2 | test | 5 |
C13H18N2 | test | 10 |
C13H18N2O6S | test | 47 |
C13H18N4 | test | 8 |
C13H18N4O3S2 | test | 26 |
C13H18O8 | test | 10 |
C13H19BrN2O4S | test | 5 |
C13H20ClN5OS | test | 13 |
C13H20N2O3S | test | 31 |
C13H20N6O4 | test | 34 |
C13H20O6S | test | 15 |
C13H22N2O5 | test | 18 |
C13H22N4O3S2 | test | 31 |
C13H22O5 | test | 9 |
C13H23N3O2S2 | test | 24 |
C13H23N5O | test | 31 |
C13H24ClN5O | test | 16 |
C13H24N4O4S | test | 20 |
C13H25NO | test | 14 |
C13H27BN2O4 | test | 13 |
C13H7F6NO3S | test | 15 |
C13H8Cl2N2O3 | test | 7 |
C13H8Cl2N4S2 | test | 8 |
C13H8Cl4N2O | test | 20 |
C13H8ClN3O2S | test | 18 |
C13H8O6 | test | 18 |
C13H9BrO3 | test | 8 |
C13H9ClFN3O3 | test | 27 |
C13H9ClFNO3 | test | 8 |
C13H9F4N7 | test | 16 |
C13H9FN4O2S | test | 17 |
C13H9NOSe | test | 5 |
C14H10ClNO2S2 | test | 5 |
C14H10ClNO4 | test | 13 |
C14H10FN5OS | test | 13 |
C14H10N2O5 | test | 8 |
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