formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C28H39N7O9 | train | 21 |
C28H39NO7 | train | 13 |
C28H40BrN7O4 | train | 10 |
C28H40N6O | train | 10 |
C28H40O5 | train | 8 |
C28H40O6 | train | 22 |
C28H40O7 | train | 27 |
C28H40O8 | train | 12 |
C28H41N7O3 | train | 5 |
C28H41N7O4 | train | 11 |
C28H42N2O4 | train | 8 |
C28H42N2O7 | train | 22 |
C28H42N4O6 | train | 26 |
C28H42O10 | train | 16 |
C28H42O5 | train | 5 |
C28H42O7 | train | 19 |
C28H43NO8 | train | 5 |
C28H44N4O3 | train | 13 |
C28H44N4O8 | train | 18 |
C28H44O2 | train | 5 |
C28H44O6 | train | 33 |
C28H45NO5S | train | 22 |
C28H46O6 | train | 39 |
C28H46O7 | train | 38 |
C28H46O8 | train | 22 |
C28H46O9 | train | 8 |
C28H47NO8 | train | 18 |
C28H48O13 | train | 17 |
C28H48O6 | train | 25 |
C28H49N3O7 | train | 26 |
C28H51N3O7 | train | 26 |
C28H51N3O8 | train | 36 |
C28H54N8O7 | train | 15 |
C28H56O9 | train | 21 |
C29H20ClNO3 | train | 15 |
C29H23N5O3S | train | 5 |
C29H23N7O2S2 | train | 13 |
C29H23NO5 | train | 5 |
C29H23NO6 | train | 13 |
C29H24Cl2N2O7S | train | 26 |
C29H24ClN3O3S | train | 10 |
C29H24F3N5O | train | 16 |
C29H24FN7O | train | 11 |
C29H24N2O6 | train | 13 |
C29H24N4O4S | train | 18 |
C29H25N3O4S | train | 13 |
C29H25NO4 | train | 5 |
C29H26ClFN4O4S | train | 98 |
C29H26ClNO2S2 | train | 10 |
C29H26FN5O3S | train | 10 |
C29H26FN5O4S | train | 18 |
C29H26FN7O | train | 6 |
C29H26N2O5 | train | 39 |
C29H26N3O7+ | train | 5 |
C29H27F2N5O5S2 | train | 14 |
C29H27F3N6O | train | 135 |
C29H27F5N2O5S | train | 48 |
C29H27F5N2O6S | train | 13 |
C29H27N3O4 | train | 8 |
C29H27N7O4S | train | 20 |
C29H27NO6 | train | 10 |
C29H28Cl2F2N2O4S | train | 13 |
C29H28ClF3N4O2 | train | 8 |
C29H28F2N6O2 | train | 20 |
C29H28F3NO5S2 | train | 1 |
C29H28N4O2 | train | 10 |
C29H28N4O4 | train | 38 |
C29H29ClN4O2 | train | 12 |
C29H29ClN6O4 | train | 10 |
C29H29F2N3O8 | train | 16 |
C29H29F3N2 | train | 12 |
C29H29F3N8O | train | 49 |
C29H29FN3O9P | train | 23 |
C29H29FN4O | train | 5 |
C29H29N7O2 | train | 21 |
C29H30ClN5O2S | train | 13 |
C29H30F2N4O2 | train | 5 |
C29H30F3N2O5P | train | 16 |
C29H30F3N5O2 | train | 38 |
C29H30N2O3 | train | 13 |
C29H30N3O6+ | train | 5 |
C29H30N6O3 | train | 10 |
C29H30N6O6 | train | 42 |
C29H30N8O5 | train | 15 |
C29H30O17 | train | 5 |
C29H30O8 | train | 5 |
C29H31ClFN5O5 | train | 15 |
C29H31F2N3O | train | 8 |
C29H31F3N2O3 | train | 31 |
C29H31F3N6O3 | train | 36 |
C29H31N5O4 | train | 18 |
C29H31N7O3 | train | 16 |
C29H31N7O4S | train | 16 |
C29H31NO4 | train | 8 |
C29H32Cl2N2O5S | train | 19 |
C29H32ClN5O2 | train | 6 |
C29H32F2N2O2 | train | 20 |
C29H32F3N5O3 | train | 10 |
C29H32F3N5O6S | train | 19 |
C29H32N4O3S | train | 10 |
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