formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C20H26N6O3 | train | 36 |
C20H26N8 | train | 5 |
C20H26N8O2 | train | 8 |
C20H26N8O3 | train | 11 |
C20H26N8OS | train | 13 |
C20H26O11 | train | 26 |
C20H26O2 | train | 8 |
C20H26O3 | train | 5 |
C20H26O4 | train | 35 |
C20H26O5 | train | 23 |
C20H26O6 | train | 119 |
C20H26O7 | train | 67 |
C20H26O9 | train | 15 |
C20H27Cl2N5O | train | 8 |
C20H27ClN2O4 | train | 18 |
C20H27ClN4O2 | train | 5 |
C20H27ClN4O3S | train | 18 |
C20H27F2N5O4S | train | 53 |
C20H27F2N7O2 | train | 5 |
C20H27FN2O2 | train | 16 |
C20H27FN2O3 | train | 25 |
C20H27FN2O3S | train | 8 |
C20H27FN4O | train | 13 |
C20H27FN4O3 | train | 8 |
C20H27FN4O4S | train | 25 |
C20H27FN4S | train | 18 |
C20H27FN6O | train | 10 |
C20H27N | train | 16 |
C20H27N3O2 | train | 159 |
C20H27N3O3 | train | 51 |
C20H27N3O3S | train | 16 |
C20H27N3O4 | train | 27 |
C20H27N3O4S2 | train | 13 |
C20H27N3O5 | train | 13 |
C20H27N3OS | train | 10 |
C20H27N5 | train | 17 |
C20H27N5O | train | 16 |
C20H27N5O2 | train | 152 |
C20H27N5O3 | train | 38 |
C20H27N5O4S | train | 13 |
C20H27N5O6 | train | 10 |
C20H27N7O | train | 29 |
C20H27N7O2 | train | 17 |
C20H27N7O2S | train | 8 |
C20H27N7O3S | train | 21 |
C20H27N9O3S | train | 5 |
C20H27NO11 | train | 57 |
C20H27NO2 | train | 35 |
C20H27NO3 | train | 26 |
C20H27NO4 | train | 48 |
C20H27NO7 | train | 5 |
C20H28Cl2N2O3 | train | 15 |
C20H28ClN3O4 | train | 5 |
C20H28F2N2O3 | train | 8 |
C20H28F2N2O3S | train | 20 |
C20H28F3N5O | train | 7 |
C20H28F3N5O3 | train | 12 |
C20H28FN3O2 | train | 24 |
C20H28FN3O3 | train | 20 |
C20H28FN5O | train | 18 |
C20H28N2O | train | 53 |
C20H28N2O2S2 | train | 8 |
C20H28N2O3 | train | 159 |
C20H28N2O3S | train | 34 |
C20H28N2O4 | train | 37 |
C20H28N2O4S | train | 40 |
C20H28N2O5 | train | 57 |
C20H28N2O5S | train | 16 |
C20H28N2O5S2 | train | 16 |
C20H28N4O | train | 53 |
C20H28N4O2 | train | 122 |
C20H28N4O3 | train | 41 |
C20H28N4O3S | train | 38 |
C20H28N4O4 | train | 103 |
C20H28N4O4S | train | 67 |
C20H28N4O5S2 | train | 9 |
C20H28N4OS | train | 5 |
C20H28N6O | train | 16 |
C20H28N6O2 | train | 82 |
C20H28N6O3 | train | 10 |
C20H28N6O3S | train | 16 |
C20H28O11 | train | 16 |
C20H28O4 | train | 128 |
C20H28O5S | train | 16 |
C20H28O6 | train | 18 |
C20H28O7 | train | 15 |
C20H28O8 | train | 16 |
C20H29ClN4O2 | train | 8 |
C20H29F2N3O2S | train | 6 |
C20H29FN2O2 | train | 8 |
C20H29FN2O3 | train | 8 |
C20H29FN4O2 | train | 45 |
C20H29N3O | train | 39 |
C20H29N3O11 | train | 21 |
C20H29N3O2 | train | 151 |
C20H29N3O2S | train | 25 |
C20H29N3O3 | train | 42 |
C20H29N3O3S | train | 8 |
C20H29N3O4S2 | train | 16 |
C20H29N3O5S | train | 32 |
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