formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C17H20ClN7O2 | test | 10 |
C17H20F3N3O2 | test | 29 |
C17H20N2O2S | test | 223 |
C17H20N2O3S2 | test | 13 |
C17H20N2O4 | test | 238 |
C17H20N4O2S | test | 135 |
C17H20N4S | test | 62 |
C17H20N6O | test | 124 |
C17H20N6OS | test | 26 |
C17H21BrN4O | test | 28 |
C17H21ClN2OS | test | 15 |
C17H21ClN4O2 | test | 101 |
C17H21F2NO4S | test | 6 |
C17H21F3N2O2 | test | 18 |
C17H21F3N2O4 | test | 29 |
C17H21FN2O2S | test | 13 |
C17H21FN4O3 | test | 54 |
C17H21N3O2S | test | 123 |
C17H21N3O5 | test | 34 |
C17H21N3O5S | test | 52 |
C17H21N5O3 | test | 180 |
C17H21NO5 | test | 29 |
C17H22ClNO2S | test | 8 |
C17H22FNO | test | 8 |
C17H22N2O5 | test | 26 |
C17H22N2O6S2 | test | 10 |
C17H22N4O4 | test | 81 |
C17H22O6 | test | 26 |
C17H23BrN4O | test | 8 |
C17H23Cl2NO2 | test | 29 |
C17H23ClN2O2 | test | 40 |
C17H23ClN2O4 | test | 22 |
C17H23N3O4 | test | 81 |
C17H23N3O5 | test | 8 |
C17H23N5 | test | 8 |
C17H23N7O2 | test | 40 |
C17H23NO4S | test | 66 |
C17H23NO8 | test | 25 |
C17H24Cl2N2OS | test | 8 |
C17H24N4O2S | test | 111 |
C17H24N6 | test | 24 |
C17H25ClN2O2 | test | 13 |
C17H25FN2O3S | test | 8 |
C17H25FN4O2 | test | 5 |
C17H25N3O5S | test | 61 |
C17H25N5OS | test | 53 |
C17H26F2N4O3 | test | 8 |
C17H26N2O3 | test | 102 |
C17H26N4O3S | test | 34 |
C17H27N3O2S | test | 59 |
C17H28N2O4 | test | 33 |
C17H28N6O2 | test | 89 |
C17H30N2O5 | test | 34 |
C17H33N3O3 | test | 11 |
C18H11ClN4O | test | 15 |
C18H11F3N2O | test | 7 |
C18H12Cl2N4O4S | test | 38 |
C18H12ClN3O3S2 | test | 13 |
C18H12N2O2S | test | 8 |
C18H12O4 | test | 10 |
C18H12O7 | test | 15 |
C18H13ClF3N3O2 | test | 12 |
C18H13FN2OS | test | 21 |
C18H13FN4O2 | test | 10 |
C18H13N5O | test | 30 |
C18H14BrNO2 | test | 18 |
C18H14Cl2N2O2 | test | 20 |
C18H14Cl2N4O3S | test | 16 |
C18H14F3N3OS2 | test | 26 |
C18H14FN3OS | test | 6 |
C18H15BrF2N4O2 | test | 18 |
C18H15BrF3N3O2 | test | 15 |
C18H15BrN2OS | test | 20 |
C18H15Cl2NO2 | test | 4 |
C18H15ClFN3 | test | 8 |
C18H15ClN2O | test | 30 |
C18H15ClN2O2 | test | 100 |
C18H15ClN4O3S | test | 10 |
C18H15ClN4O4S | test | 5 |
C18H15F2NO4 | test | 23 |
C18H15F4NO4 | test | 15 |
C18H15N3O2 | test | 61 |
C18H15NO4 | test | 96 |
C18H16BrF3N2O2 | test | 8 |
C18H16BrNO3S2 | test | 15 |
C18H16Cl2N4O4 | test | 14 |
C18H16ClFN2O3 | test | 26 |
C18H16ClN5O2 | test | 10 |
C18H16FN3O2S | test | 12 |
C18H16FNO3S | test | 5 |
C18H16N2OS | test | 193 |
C18H16N4O | test | 129 |
C18H16N6 | test | 56 |
C18H16O5 | test | 73 |
C18H17BrN2O3 | test | 61 |
C18H17BrN4O | test | 16 |
C18H17Cl2FN4OS | test | 31 |
C18H17ClF3N3O3 | test | 5 |
C18H17ClF3NO3 | test | 5 |
C18H17ClFNO | test | 8 |
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