formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C43H74N14O11 | train | 5 |
C43H74N2O14 | train | 18 |
C43H75NO16 | train | 21 |
C44H32N4O4 | train | 23 |
C44H45N11O9 | train | 12 |
C44H47F2N9O5S | train | 4 |
C44H51ClF3N5O5S3 | train | 4 |
C44H59ClN10O8S | train | 11 |
C44H61N7O11 | train | 8 |
C44H62N2O12 | train | 9 |
C44H64O18 | train | 22 |
C44H68O14 | train | 12 |
C44H68O16 | train | 19 |
C44H68O17 | train | 11 |
C44H70O16 | train | 36 |
C44H70O17 | train | 36 |
C44H70O18 | train | 15 |
C44H70O22 | train | 20 |
C44H70O23 | train | 14 |
C44H73N13O13 | train | 7 |
C44H74O19 | train | 16 |
C44H85NO8P+ | train | 8 |
C45H36O18 | train | 16 |
C45H38O18 | train | 5 |
C45H44O11 | train | 16 |
C45H48ClF3N4O7S3 | train | 15 |
C45H50ClN7O7S | train | 21 |
C45H53NO14 | train | 13 |
C45H54N8O10 | train | 27 |
C45H56O25 | train | 19 |
C45H57N3O9 | train | 17 |
C45H57NO14 | train | 29 |
C45H63N13O12S2 | train | 2 |
C45H68O14 | train | 8 |
C45H69N11O12S | train | 47 |
C45H70O16 | train | 15 |
C45H72O12 | train | 5 |
C45H72O16 | train | 33 |
C45H72O17 | train | 29 |
C45H72O18 | train | 5 |
C45H73NO15 | train | 29 |
C45H74O11 | train | 21 |
C45H74O17 | train | 14 |
C45H74O18 | train | 8 |
C45H76O19 | train | 32 |
C45H86O7 | train | 6 |
C45H86O8 | train | 11 |
C46H47ClN8O9S | train | 16 |
C46H52BF2N11O3 | train | 12 |
C46H54Cl2N2O8 | train | 5 |
C46H54O16 | train | 16 |
C46H56N4O10 | train | 12 |
C46H57NO14 | train | 21 |
C46H58N4O9 | train | 10 |
C46H58N6O14 | train | 11 |
C46H62N4O11 | train | 26 |
C46H65N13O11S2 | train | 14 |
C46H65N13O12S2 | train | 10 |
C46H65N15O12S2 | train | 5 |
C46H66N12O9 | train | 7 |
C46H72O17 | train | 3 |
C46H74O20S | train | 12 |
C46H75N13O15 | train | 8 |
C46H76O20 | train | 31 |
C46H77NO17 | train | 48 |
C46H80N2O13 | train | 14 |
C47H44ClFN6O6S | train | 10 |
C47H50N3O7S2+ | train | 4 |
C47H51NO14 | train | 69 |
C47H52O23 | train | 4 |
C47H54O27 | train | 10 |
C47H55ClF3N5O6S3 | train | 9 |
C47H56ClF3N6O5S3 | train | 4 |
C47H62O27 | train | 11 |
C47H65N11O7 | train | 13 |
C47H72O17 | train | 13 |
C47H72O20 | train | 6 |
C47H74N10O16 | train | 14 |
C47H74O16 | train | 15 |
C47H74O17 | train | 44 |
C47H74O18 | train | 21 |
C47H74O19 | train | 19 |
C47H76O16 | train | 25 |
C47H76O17 | train | 26 |
C47H78N2O15 | train | 13 |
C47H78O20 | train | 3 |
C47H80O17 | train | 63 |
C47H80O18 | train | 12 |
C48H43Cl2FN6O6 | train | 9 |
C48H56O27 | train | 11 |
C48H60N6O16 | train | 13 |
C48H64O27 | train | 30 |
C48H70N10O7 | train | 20 |
C48H73ClN2O6 | train | 5 |
C48H74O14 | train | 8 |
C48H74O19 | train | 12 |
C48H74O20 | train | 9 |
C48H74O22 | train | 4 |
C48H76O18 | train | 99 |
C48H76O19 | train | 193 |
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