formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C41H28O27 | train | 4 |
C41H30O27 | train | 5 |
C41H32O27 | train | 10 |
C41H42N10O6 | train | 12 |
C41H43N3O7S | train | 22 |
C41H44N2O20 | train | 8 |
C41H44O17 | train | 10 |
C41H47ClN6O6S | train | 8 |
C41H47NO19 | train | 8 |
C41H48O11 | train | 12 |
C41H50O13 | train | 8 |
C41H52N4O4S | train | 5 |
C41H52O25 | train | 12 |
C41H56N8O7 | train | 19 |
C41H62N12O11 | train | 9 |
C41H62O13 | train | 14 |
C41H64O14 | train | 8 |
C41H64O15 | train | 26 |
C41H65N13O10 | train | 16 |
C41H66O12 | train | 45 |
C41H66O13 | train | 46 |
C41H66O14 | train | 27 |
C41H66O15 | train | 12 |
C41H67NO15 | train | 18 |
C41H68O14 | train | 51 |
C41H68O19 | train | 17 |
C41H70O13 | train | 61 |
C41H71N3O8 | train | 13 |
C41H76N2O15 | train | 29 |
C41H76O20 | train | 17 |
C41H79N3O12 | train | 4 |
C42H32O21 | train | 14 |
C42H42O20 | train | 5 |
C42H44ClN2+ | train | 5 |
C42H44O13 | train | 8 |
C42H45ClN6O5S2 | train | 15 |
C42H45ClN8O7S | train | 17 |
C42H46O21 | train | 12 |
C42H46O22 | train | 9 |
C42H47O23+ | train | 4 |
C42H49N11O7 | train | 5 |
C42H49N5O5 | train | 12 |
C42H51N13O7 | train | 17 |
C42H52N4O7S | train | 16 |
C42H53NO11 | train | 16 |
C42H54O22 | train | 13 |
C42H54O23 | train | 25 |
C42H54O25 | train | 17 |
C42H56F2N8O6 | train | 26 |
C42H58N8O7 | train | 18 |
C42H58O23 | train | 31 |
C42H62O16 | train | 106 |
C42H64O14 | train | 24 |
C42H64O16 | train | 16 |
C42H64O18 | train | 35 |
C42H64O19 | train | 14 |
C42H65N13O10 | train | 13 |
C42H66O15 | train | 34 |
C42H66O17 | train | 21 |
C42H66O18 | train | 35 |
C42H66O19 | train | 27 |
C42H68O12 | train | 44 |
C42H68O13 | train | 58 |
C42H68O14 | train | 20 |
C42H69NO15 | train | 27 |
C42H70O11 | train | 74 |
C42H70O12 | train | 20 |
C42H70O14 | train | 19 |
C42H70O35 | train | 9 |
C42H71NO29 | train | 6 |
C42H72O13 | train | 117 |
C42H78N2O14 | train | 5 |
C42H80NO4+ | train | 8 |
C43H42N4O6 | train | 13 |
C43H46F3N7O7S | train | 16 |
C43H48N10O8 | train | 9 |
C43H48N6O11S2 | train | 8 |
C43H48O16 | train | 5 |
C43H48O23 | train | 5 |
C43H48O24 | train | 9 |
C43H49NO18 | train | 16 |
C43H51N3O11 | train | 30 |
C43H52N4O5 | train | 8 |
C43H53NO14 | train | 58 |
C43H54O13 | train | 5 |
C43H58N4O12 | train | 29 |
C43H60N2O12 | train | 16 |
C43H62O24 | train | 19 |
C43H63NO11 | train | 36 |
C43H65FN6O10 | train | 13 |
C43H65N5O10 | train | 18 |
C43H66N12O12S2 | train | 49 |
C43H66N6O8 | train | 27 |
C43H66O16 | train | 17 |
C43H67N11O12S2 | train | 17 |
C43H68O14 | train | 20 |
C43H69N11O14 | train | 14 |
C43H69NO12 | train | 15 |
C43H70O12 | train | 18 |
C43H72O14 | train | 21 |
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