formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C48H76O20 | train | 26 |
C48H76O21 | train | 9 |
C48H77NO17 | train | 21 |
C48H78O18 | train | 77 |
C48H78O19 | train | 68 |
C48H78O20 | train | 71 |
C48H80O40 | train | 15 |
C48H82O18 | train | 31 |
C48H82O19 | train | 76 |
C48H82O20 | train | 36 |
C48H82O41 | train | 6 |
C49H54F2N8O6 | train | 35 |
C49H54N8O8 | train | 17 |
C49H55N9O7 | train | 10 |
C49H60O24 | train | 39 |
C49H62N10O13S2 | train | 9 |
C49H66N10O10S2 | train | 8 |
C49H72O26 | train | 13 |
C49H76N12O14 | train | 9 |
C49H76O20 | train | 12 |
C49H78O16 | train | 13 |
C49H78O19 | train | 3 |
C49H79NO17 | train | 16 |
C4H10N2O2 | train | 5 |
C4H10N2O4S | train | 10 |
C4H10N3O5P | train | 5 |
C4H10O6S4 | train | 5 |
C4H11N5 | train | 23 |
C4H11NO3 | train | 20 |
C4H11O4P | train | 10 |
C4H3N3O4 | train | 8 |
C4H4ClN3O | train | 9 |
C4H4N2OS | train | 4 |
C4H4N6O | train | 5 |
C4H5N3O2 | train | 50 |
C4H5NO3S | train | 5 |
C4H5NO4S | train | 8 |
C4H6N4O3 | train | 13 |
C4H6N4O3S2 | train | 18 |
C4H6O5 | train | 23 |
C4H7NO2S | train | 5 |
C4H7NO3 | train | 4 |
C4H7NO4 | train | 48 |
C4H7NOS | train | 5 |
C4H8N2O3 | train | 32 |
C4H8N4O4 | train | 4 |
C4H8O5 | train | 5 |
C4H9N3O2 | train | 13 |
C4H9NO3 | train | 20 |
C4HCl2NO2S | train | 1 |
C50H57NO17 | train | 21 |
C50H62ClN11O6S2 | train | 11 |
C50H64O14 | train | 12 |
C50H64O16 | train | 12 |
C50H67N7O8 | train | 21 |
C50H68N14O10 | train | 24 |
C50H71N13O12 | train | 34 |
C50H71N13O14 | train | 12 |
C50H73N13O11 | train | 2 |
C50H73N15O11 | train | 4 |
C50H74O14 | train | 4 |
C50H78N12O14 | train | 9 |
C50H78O24 | train | 15 |
C50H80N8O17 | train | 44 |
C50H80O23 | train | 15 |
C50H82O22 | train | 16 |
C50H83NO21 | train | 16 |
C50H84O23 | train | 16 |
C50H84O25 | train | 7 |
C51H64N4O13 | train | 7 |
C51H68N14O11S | train | 13 |
C51H79NO13 | train | 20 |
C51H80N12O14 | train | 13 |
C51H80O20 | train | 11 |
C51H82N8O17 | train | 19 |
C51H82O22 | train | 27 |
C51H84O22 | train | 39 |
C51H84O23 | train | 53 |
C51H94O11 | train | 13 |
C51H96O13 | train | 16 |
C52H69N13O11 | train | 14 |
C52H74N16O15S2 | train | 5 |
C52H76N4O12 | train | 17 |
C52H79N5O12 | train | 13 |
C52H80O24 | train | 28 |
C52H82O21 | train | 11 |
C52H82O24 | train | 13 |
C52H84O21 | train | 22 |
C52H84O22 | train | 52 |
C52H84O24 | train | 2 |
C52H86O21 | train | 15 |
C52H86O22 | train | 11 |
C53H78O24 | train | 9 |
C53H83NO13 | train | 9 |
C53H83NO14 | train | 27 |
C53H84O22 | train | 14 |
C53H84O24 | train | 14 |
C53H84O25 | train | 11 |
C53H86O24 | train | 8 |
C53H87NO19 | train | 14 |
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