formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C33H31ClF3NO3 | train | 21 |
C33H31N2O5+ | train | 10 |
C33H32N4O4 | train | 21 |
C33H33FO6 | train | 8 |
C33H33N3O15 | train | 10 |
C33H33N9O2 | train | 15 |
C33H34N4O6 | train | 58 |
C33H35F3N6O3 | train | 26 |
C33H35FO4 | train | 11 |
C33H35N6O7P | train | 13 |
C33H35N7O6 | train | 21 |
C33H35NO6S | train | 13 |
C33H36N2O3 | train | 5 |
C33H36N7O7P | train | 13 |
C33H36O17 | train | 16 |
C33H37F2N7O4 | train | 10 |
C33H38N4O6 | train | 43 |
C33H38N4O8 | train | 18 |
C33H38N6O10 | train | 16 |
C33H38O6 | train | 10 |
C33H39N2O2+ | train | 8 |
C33H39N7O2 | train | 5 |
C33H40N2O9 | train | 83 |
C33H40N6O | train | 9 |
C33H40N6O3 | train | 13 |
C33H40O15 | train | 34 |
C33H40O18 | train | 40 |
C33H40O19 | train | 94 |
C33H40O21 | train | 29 |
C33H40O22 | train | 30 |
C33H40O7 | train | 13 |
C33H40O9 | train | 5 |
C33H41ClN8O2 | train | 4 |
C33H41N2O8S2+ | train | 6 |
C33H42O10 | train | 10 |
C33H42O17 | train | 58 |
C33H42O19 | train | 38 |
C33H43Cl2N3O2 | train | 8 |
C33H43N7O2 | train | 19 |
C33H44F2N2O3 | train | 13 |
C33H44FN5O3 | train | 26 |
C33H44N4O5 | train | 18 |
C33H44N6O4 | train | 22 |
C33H44O17 | train | 28 |
C33H44O9 | train | 13 |
C33H45F3N2O3 | train | 18 |
C33H45NO10 | train | 14 |
C33H45NO11 | train | 4 |
C33H46O13 | train | 17 |
C33H47NO10 | train | 12 |
C33H47NO13 | train | 3 |
C33H48N2O6 | train | 8 |
C33H48O10 | train | 13 |
C33H49NO7 | train | 12 |
C33H49NO8 | train | 9 |
C33H50O10 | train | 13 |
C33H50O21 | train | 21 |
C33H50O5 | train | 15 |
C33H52O13 | train | 10 |
C33H52O8 | train | 3 |
C33H53NO7 | train | 5 |
C33H53NO8 | train | 11 |
C33H54N12O15 | train | 13 |
C33H54O12 | train | 13 |
C33H55ClN4O11 | train | 19 |
C34H22O22 | train | 5 |
C34H24O10 | train | 21 |
C34H26O8 | train | 21 |
C34H27NO5S2 | train | 18 |
C34H28N4O2 | train | 5 |
C34H29N7O | train | 11 |
C34H30O15 | train | 10 |
C34H32ClFN8O4 | train | 10 |
C34H33ClF3NO3 | train | 16 |
C34H33N3O5 | train | 25 |
C34H34F2N4O6 | train | 18 |
C34H34N4O4 | train | 5 |
C34H34N8O2 | train | 14 |
C34H34O14S | train | 5 |
C34H35ClN2O3S | train | 31 |
C34H36BN3O4 | train | 12 |
C34H36Cl2N8O4 | train | 10 |
C34H36F3NO13 | train | 23 |
C34H36FN5O2 | train | 5 |
C34H36N2O9S2 | train | 18 |
C34H38N3O7P | train | 34 |
C34H38N6O5 | train | 10 |
C34H38O11 | train | 23 |
C34H38O17 | train | 24 |
C34H39N9O3 | train | 6 |
C34H40O19 | train | 16 |
C34H42N3O7S2+ | train | 6 |
C34H42O11 | train | 5 |
C34H42O17 | train | 45 |
C34H42O18 | train | 10 |
C34H42O19 | train | 36 |
C34H42O20 | train | 41 |
C34H42O22 | train | 13 |
C34H43N3O4 | train | 21 |
C34H43N3O6 | train | 15 |
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