formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C29H56N10O7 | train | 17 |
C2H2Cl2O2 | train | 3 |
C2H5O5P | train | 9 |
C2H6O3S2 | train | 4 |
C2H6O4S | train | 5 |
C2H7NO3S | train | 18 |
C2H8NO3P | train | 10 |
C30H16O8 | train | 13 |
C30H18O10 | train | 20 |
C30H20O11 | train | 18 |
C30H22F2N6O3 | train | 13 |
C30H22F6N6O5 | train | 17 |
C30H22N4O2 | train | 8 |
C30H22O10 | train | 111 |
C30H22O11 | train | 15 |
C30H22O12 | train | 23 |
C30H23N5O | train | 4 |
C30H24N4O8 | train | 33 |
C30H24N8O2 | train | 4 |
C30H24O10 | train | 16 |
C30H24O12 | train | 64 |
C30H24O9 | train | 10 |
C30H25Cl2F3N4OS | train | 5 |
C30H25Cl2N3O4 | train | 10 |
C30H25F10NO3 | train | 3 |
C30H26F2N4O5 | train | 19 |
C30H26N2O4 | train | 13 |
C30H26N4O4S2 | train | 18 |
C30H26O10 | train | 18 |
C30H26O12 | train | 57 |
C30H26O13 | train | 74 |
C30H27BrN4O3 | train | 15 |
C30H27ClFN5O3 | train | 15 |
C30H27N2S2+ | train | 4 |
C30H27N5O | train | 15 |
C30H28N2O15 | train | 18 |
C30H28N2O6S | train | 13 |
C30H28N6O6S4 | train | 18 |
C30H28N8 | train | 13 |
C30H28O12 | train | 8 |
C30H28O13 | train | 22 |
C30H29F3N6O | train | 18 |
C30H29F3N6O3 | train | 29 |
C30H29F4N5O2 | train | 26 |
C30H29N3O4 | train | 16 |
C30H30F3N5O | train | 35 |
C30H30N2O4 | train | 21 |
C30H30O13 | train | 20 |
C30H30O4 | train | 5 |
C30H30O8 | train | 32 |
C30H31F3N4O3 | train | 11 |
C30H31F3N8O | train | 44 |
C30H31F3N8O3S | train | 12 |
C30H31F4N3O6S | train | 8 |
C30H31FN4O2 | train | 18 |
C30H31FN4O3 | train | 5 |
C30H31FN6O4 | train | 26 |
C30H31N3O3 | train | 8 |
C30H31NO11 | train | 15 |
C30H32Cl3NO | train | 13 |
C30H32F2N4O3 | train | 13 |
C30H32F6N4O | train | 16 |
C30H32N6O2 | train | 5 |
C30H32O10 | train | 5 |
C30H32O12 | train | 76 |
C30H32O15 | train | 23 |
C30H33BrFN3O5 | train | 8 |
C30H33FN8O2S | train | 4 |
C30H33N3O5S | train | 6 |
C30H33N7O2 | train | 21 |
C30H33NO7 | train | 11 |
C30H34BrN4O4+ | train | 7 |
C30H34FN5O5 | train | 26 |
C30H34N2O3 | train | 59 |
C30H34N4O | train | 19 |
C30H34N4O2 | train | 62 |
C30H34N6O | train | 8 |
C30H34N8 | train | 5 |
C30H34N8O3 | train | 14 |
C30H34O12 | train | 38 |
C30H34O17 | train | 13 |
C30H34O8 | train | 30 |
C30H35N3O3 | train | 5 |
C30H35N7O2 | train | 36 |
C30H36N2O2 | train | 24 |
C30H36N2O4 | train | 18 |
C30H36O14 | train | 41 |
C30H36O16 | train | 16 |
C30H36O17 | train | 12 |
C30H36O9 | train | 5 |
C30H37N3O | train | 6 |
C30H37N3O4S | train | 18 |
C30H37N7O2 | train | 4 |
C30H37NO4 | train | 16 |
C30H37NO7 | train | 8 |
C30H38ClN7O3 | train | 10 |
C30H38FN3O2 | train | 22 |
C30H38N2O5 | train | 17 |
C30H38N6O2 | train | 13 |
C30H38N8O2 | train | 18 |
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