formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C17H24O7 | train | 5 |
C17H24O8 | train | 10 |
C17H24O9 | train | 10 |
C17H25BrFNO2 | train | 9 |
C17H25BrN2O2 | train | 17 |
C17H25ClN2O3S2 | train | 13 |
C17H25ClN6 | train | 12 |
C17H25F2N3O5 | train | 26 |
C17H25F3N4O | train | 13 |
C17H25F3N4O2S | train | 12 |
C17H25FN2O2 | train | 8 |
C17H25N3 | train | 13 |
C17H25N3O | train | 42 |
C17H25N3O2 | train | 199 |
C17H25N3O3 | train | 217 |
C17H25N3O3S3 | train | 8 |
C17H25N3O4 | train | 113 |
C17H25N3O4S | train | 59 |
C17H25N3O4S2 | train | 15 |
C17H25N3OS | train | 66 |
C17H25N3OS2 | train | 21 |
C17H25N3S | train | 13 |
C17H25N5O | train | 62 |
C17H25N5O2 | train | 57 |
C17H25N5O3 | train | 68 |
C17H25N5O4 | train | 10 |
C17H25N5S2 | train | 8 |
C17H25N7 | train | 16 |
C17H25N7O | train | 44 |
C17H25NO | train | 16 |
C17H25NO2S2 | train | 17 |
C17H25NO4 | train | 93 |
C17H25NO5 | train | 16 |
C17H25NO5S | train | 10 |
C17H25NO6 | train | 18 |
C17H25NO6S | train | 18 |
C17H26ClN3O | train | 24 |
C17H26ClNO2 | train | 8 |
C17H26F2N4O2 | train | 6 |
C17H26FN3O | train | 13 |
C17H26FN3O2 | train | 18 |
C17H26FN3O3 | train | 8 |
C17H26FNO3S | train | 5 |
C17H26N2O | train | 64 |
C17H26N2O2 | train | 68 |
C17H26N2O2S | train | 40 |
C17H26N2O4 | train | 103 |
C17H26N2O4S | train | 8 |
C17H26N2O5S | train | 25 |
C17H26N2O5S2 | train | 8 |
C17H26N4O | train | 63 |
C17H26N4O2 | train | 75 |
C17H26N4O3 | train | 143 |
C17H26N4O3S2 | train | 34 |
C17H26N4O4 | train | 8 |
C17H26N4O4S | train | 12 |
C17H26N4OS | train | 8 |
C17H26N6 | train | 14 |
C17H26N6O | train | 48 |
C17H26N6O3 | train | 8 |
C17H26N6S | train | 6 |
C17H26N8O5 | train | 13 |
C17H26O10 | train | 52 |
C17H26O12 | train | 30 |
C17H26O4 | train | 16 |
C17H27BrN4O | train | 8 |
C17H27ClN2O2 | train | 8 |
C17H27F2N3O2 | train | 28 |
C17H27FN4O | train | 8 |
C17H27N3O | train | 34 |
C17H27N3O2 | train | 104 |
C17H27N3O2S2 | train | 8 |
C17H27N3O3 | train | 81 |
C17H27N3O3S | train | 10 |
C17H27N3O4 | train | 8 |
C17H27N3O4S | train | 52 |
C17H27N3O4S2 | train | 20 |
C17H27N5O | train | 21 |
C17H27N5O3 | train | 52 |
C17H27N7 | train | 6 |
C17H27N7O | train | 26 |
C17H27N7O3 | train | 15 |
C17H27NO2 | train | 52 |
C17H27NO2S | train | 24 |
C17H27NO3 | train | 58 |
C17H27NO3S | train | 24 |
C17H27NO4 | train | 41 |
C17H27NO4S | train | 9 |
C17H27NO9 | train | 5 |
C17H28N2O2 | train | 8 |
C17H28N2O2S | train | 8 |
C17H28N2O3 | train | 33 |
C17H28N2O3S | train | 7 |
C17H28N2O5S | train | 8 |
C17H28N4 | train | 8 |
C17H28N4O | train | 57 |
C17H28N4O2 | train | 135 |
C17H28N4O2S | train | 13 |
C17H28N4O3 | train | 21 |
C17H28N4O3S | train | 28 |
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