formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C31H33N5O2S | train | 13 |
C31H33N5O4 | train | 53 |
C31H33NO7S2 | train | 13 |
C31H34F2N6O2 | train | 25 |
C31H34N2O4 | train | 18 |
C31H34N4O2 | train | 32 |
C31H34O10 | train | 18 |
C31H35Cl2N3O2 | train | 8 |
C31H36F6N6O2 | train | 5 |
C31H36N2O | train | 8 |
C31H36N2O11 | train | 21 |
C31H36O12 | train | 3 |
C31H36O18S | train | 13 |
C31H37N5O3 | train | 5 |
C31H37NO10 | train | 11 |
C31H37NO9 | train | 8 |
C31H38F2N8O | train | 8 |
C31H38N2O8S2 | train | 10 |
C31H38N6O2 | train | 25 |
C31H38N8O3 | train | 5 |
C31H38O11 | train | 35 |
C31H38O16 | train | 37 |
C31H38O17 | train | 38 |
C31H39FN4O7 | train | 18 |
C31H39N7O | train | 5 |
C31H39N7O2 | train | 10 |
C31H40N4O6 | train | 13 |
C31H40N4O7 | train | 18 |
C31H40N8O3S | train | 8 |
C31H40O10 | train | 5 |
C31H40O11 | train | 12 |
C31H40O12 | train | 5 |
C31H40O15 | train | 26 |
C31H40O16 | train | 32 |
C31H40O8 | train | 10 |
C31H41NO4 | train | 4 |
C31H42N2O3 | train | 10 |
C31H42N4O6S | train | 20 |
C31H42N6O3 | train | 75 |
C31H42N6O4 | train | 42 |
C31H42N6O7 | train | 10 |
C31H42O10 | train | 5 |
C31H42O17 | train | 70 |
C31H42O18 | train | 11 |
C31H42O7 | train | 13 |
C31H43ClF3NO2 | train | 5 |
C31H43FN8O3 | train | 22 |
C31H43N3O8 | train | 5 |
C31H43N7O6 | train | 33 |
C31H43NO9 | train | 22 |
C31H44N2O10 | train | 8 |
C31H44O12 | train | 26 |
C31H45N3O8 | train | 5 |
C31H46N4O6 | train | 36 |
C31H46N4O7 | train | 5 |
C31H46O18S2 | train | 5 |
C31H46O4 | train | 1 |
C31H46O5 | train | 5 |
C31H47NO8 | train | 13 |
C31H48O16 | train | 20 |
C31H48O4 | train | 5 |
C31H48O6 | train | 37 |
C31H48O7 | train | 5 |
C31H50O10 | train | 8 |
C31H51NO10 | train | 16 |
C31H52N2O5S | train | 18 |
C31H52N4O7 | train | 13 |
C31H52O5 | train | 10 |
C32H22O10 | train | 26 |
C32H23ClF3N7O4 | train | 23 |
C32H24N2O7S | train | 6 |
C32H26N4O2 | train | 49 |
C32H26N4O6 | train | 12 |
C32H27Cl2N3O4 | train | 13 |
C32H28F3N5O4 | train | 18 |
C32H28N4O3 | train | 5 |
C32H29N5O2 | train | 13 |
C32H29NO5 | train | 12 |
C32H30F2N4O4 | train | 9 |
C32H30F5N3O5 | train | 92 |
C32H30FN5O4 | train | 20 |
C32H30N2O4 | train | 13 |
C32H31N3O5S | train | 15 |
C32H32F2N4O6 | train | 16 |
C32H32F3N5O2S | train | 28 |
C32H32N2O | train | 8 |
C32H32N3O10S2+ | train | 5 |
C32H32N4O3 | train | 6 |
C32H32N4O5 | train | 16 |
C32H32O13S | train | 24 |
C32H33N3O7S | train | 13 |
C32H34Cl2N4O4S | train | 16 |
C32H34F3N5O4 | train | 13 |
C32H34N4O5S | train | 23 |
C32H34O14 | train | 10 |
C32H35ClFN7O2 | train | 5 |
C32H35F3N6O2 | train | 5 |
C32H35N5O3 | train | 6 |
C32H35N5O5 | train | 18 |
C32H36ClN3O5S | train | 10 |
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