formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C27H33N5O2 | train | 31 |
C27H33N5O4 | train | 25 |
C27H33N7O4 | train | 16 |
C27H33N9O15P2 | train | 18 |
C27H33NO10S | train | 13 |
C27H33NO11 | train | 13 |
C27H33NO14 | train | 13 |
C27H33NO4 | train | 5 |
C27H34ClN7OS | train | 8 |
C27H34F2O7 | train | 32 |
C27H34FN5O2 | train | 16 |
C27H34N2O7 | train | 35 |
C27H34N4O3 | train | 8 |
C27H34N4O4 | train | 33 |
C27H34N4O5 | train | 18 |
C27H34N4O5S | train | 15 |
C27H34N6O5 | train | 23 |
C27H34O12 | train | 8 |
C27H34O15 | train | 62 |
C27H34O16 | train | 5 |
C27H34O7 | train | 10 |
C27H34O8 | train | 13 |
C27H34O9 | train | 18 |
C27H35ClN4O6 | train | 13 |
C27H35F2N7O3 | train | 19 |
C27H35FN2O4 | train | 21 |
C27H35N3O3 | train | 15 |
C27H35N3O5 | train | 13 |
C27H35N5O2 | train | 14 |
C27H35N5O3 | train | 10 |
C27H35N5O7S | train | 13 |
C27H35N6O8P | train | 26 |
C27H35NO12 | train | 16 |
C27H36F2O5 | train | 31 |
C27H36N2O4 | train | 91 |
C27H36N2O5 | train | 32 |
C27H36N4O5 | train | 13 |
C27H36N6O3 | train | 16 |
C27H36N6O3S | train | 73 |
C27H36N8O | train | 8 |
C27H36N8O5 | train | 18 |
C27H36O10 | train | 31 |
C27H36O11 | train | 16 |
C27H36O12 | train | 10 |
C27H36O14 | train | 35 |
C27H36O6 | train | 38 |
C27H36O7 | train | 19 |
C27H36O8 | train | 5 |
C27H37FO6 | train | 16 |
C27H37N3O3S | train | 16 |
C27H37N5O3 | train | 24 |
C27H37N5O4 | train | 25 |
C27H37NO16 | train | 18 |
C27H37NO7 | train | 13 |
C27H38BrN3O6S | train | 10 |
C27H38N2O4 | train | 50 |
C27H38N4O5S | train | 16 |
C27H38N4OS | train | 49 |
C27H38O4 | train | 12 |
C27H38O6 | train | 56 |
C27H38O8 | train | 15 |
C27H39N3O | train | 18 |
C27H39NO2 | train | 8 |
C27H39NO3 | train | 10 |
C27H40N4O6 | train | 11 |
C27H40N8O7 | train | 28 |
C27H40O16 | train | 15 |
C27H40O2 | train | 5 |
C27H40O5 | train | 5 |
C27H41F2N5O | train | 5 |
C27H41N5O4 | train | 28 |
C27H41N9O7 | train | 26 |
C27H41N9O8 | train | 9 |
C27H41NO3 | train | 8 |
C27H41NO4 | train | 12 |
C27H41NO5S | train | 19 |
C27H41NO6 | train | 5 |
C27H41NO6S | train | 16 |
C27H41NO8 | train | 115 |
C27H42N2O4 | train | 23 |
C27H42N2O5S | train | 40 |
C27H42N4O4 | train | 18 |
C27H42NO2+ | train | 16 |
C27H42O20 | train | 21 |
C27H42O4 | train | 5 |
C27H42O6 | train | 8 |
C27H43F2N3O5 | train | 20 |
C27H43N3O4 | train | 42 |
C27H43NO | train | 8 |
C27H43NO2 | train | 5 |
C27H43NO9 | train | 34 |
C27H44N4O4 | train | 13 |
C27H44N4O5 | train | 26 |
C27H44O14 | train | 23 |
C27H44O16 | train | 13 |
C27H44O2 | train | 4 |
C27H44O6 | train | 43 |
C27H44O7 | train | 44 |
C27H44O8 | train | 15 |
C27H45N2+ | train | 6 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.