formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C34H43N7O2 | train | 10 |
C34H44N2O9 | train | 13 |
C34H44N4O9 | train | 13 |
C34H44N8O3 | train | 5 |
C34H44O13 | train | 27 |
C34H44O18 | train | 16 |
C34H44O19 | train | 92 |
C34H44O22 | train | 21 |
C34H46O14 | train | 8 |
C34H46O17 | train | 43 |
C34H46O19 | train | 21 |
C34H47NO10 | train | 16 |
C34H49N5O6 | train | 21 |
C34H50N4O9S | train | 18 |
C34H50N8O3 | train | 8 |
C34H50O12 | train | 13 |
C34H50O7 | train | 27 |
C34H51N3O3S | train | 21 |
C34H52O12 | train | 10 |
C34H53NO11 | train | 17 |
C34H54O8 | train | 93 |
C34H56N10O9 | train | 14 |
C34H57N2O4+ | train | 9 |
C34H58O15 | train | 33 |
C34H59N3O9 | train | 21 |
C34H59NO14 | train | 12 |
C34H60O14 | train | 12 |
C34H63ClN2O6S | train | 13 |
C34H63N5O9 | train | 18 |
C34H66O14 | train | 16 |
C35H28O19 | train | 13 |
C35H30N4O4 | train | 26 |
C35H32FN5O4S2 | train | 10 |
C35H34Cl2N4O8 | train | 16 |
C35H34ClN5O3S2 | train | 8 |
C35H34N2O7 | train | 5 |
C35H35F2N8O5S+ | train | 10 |
C35H35FN6O3 | train | 5 |
C35H36F3N3O4 | train | 17 |
C35H36O12 | train | 18 |
C35H38Cl2N8O4 | train | 18 |
C35H38N4O6 | train | 43 |
C35H38N8O4 | train | 16 |
C35H39N5O3S | train | 14 |
C35H39NO11 | train | 18 |
C35H39NO16 | train | 16 |
C35H40O19 | train | 13 |
C35H41N5O5 | train | 30 |
C35H42N2O11 | train | 11 |
C35H42N2O8S2 | train | 5 |
C35H42N2O9 | train | 17 |
C35H42O21 | train | 18 |
C35H43N5O4 | train | 32 |
C35H44O12 | train | 15 |
C35H44O13 | train | 16 |
C35H44O16 | train | 25 |
C35H44O21 | train | 14 |
C35H46ClN5O9S | train | 25 |
C35H46FN5O9S | train | 33 |
C35H46O11 | train | 18 |
C35H46O19 | train | 23 |
C35H48O14 | train | 8 |
C35H49F2N7O4 | train | 10 |
C35H49N11O9S2 | train | 22 |
C35H49NO10 | train | 8 |
C35H49NO11 | train | 12 |
C35H49NO9 | train | 1 |
C35H50O16 | train | 18 |
C35H50O20 | train | 11 |
C35H51N5O4 | train | 23 |
C35H52O14 | train | 26 |
C35H52O9 | train | 10 |
C35H53N5O7 | train | 18 |
C35H54O10 | train | 8 |
C35H54O12S2 | train | 4 |
C35H54O14 | train | 28 |
C35H54O9 | train | 5 |
C35H56O8 | train | 3 |
C35H56O9 | train | 66 |
C35H60O15 | train | 13 |
C35H61N3O9 | train | 18 |
C36H28O16 | train | 29 |
C36H30O16 | train | 52 |
C36H32O15 | train | 5 |
C36H32O16 | train | 9 |
C36H33ClN2O7 | train | 13 |
C36H33N5O2 | train | 8 |
C36H36O17 | train | 10 |
C36H36O18 | train | 38 |
C36H37F2NO5 | train | 17 |
C36H38F4N4O2S | train | 16 |
C36H39NO5 | train | 34 |
C36H40O8 | train | 13 |
C36H41N3O6 | train | 47 |
C36H42N4O3 | train | 6 |
C36H42N6O | train | 9 |
C36H42O19 | train | 14 |
C36H42O2P+ | train | 10 |
C36H43NO17 | train | 8 |
C36H44N8O8 | train | 20 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.