formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C18H16Cl2F2N4O2 | train | 23 |
C18H16Cl2N2O2 | train | 16 |
C18H16Cl2N2O2S2 | train | 13 |
C18H16Cl2N4 | train | 27 |
C18H16Cl2N4O2 | train | 14 |
C18H16ClFN2O | train | 26 |
C18H16ClFN2O2 | train | 6 |
C18H16ClFN4O | train | 8 |
C18H16ClFN4O2 | train | 36 |
C18H16ClFN4O3 | train | 18 |
C18H16ClFN4OS | train | 13 |
C18H16ClN3 | train | 16 |
C18H16ClN3O | train | 126 |
C18H16ClN3O2 | train | 96 |
C18H16ClN3O2S | train | 23 |
C18H16ClN3O2S2 | train | 5 |
C18H16ClN3O3 | train | 15 |
C18H16ClN3O4S2 | train | 8 |
C18H16ClNO2S | train | 12 |
C18H16ClNO3 | train | 15 |
C18H16ClNO3S | train | 8 |
C18H16ClNO5 | train | 8 |
C18H16ClNO5S2 | train | 5 |
C18H16ClNOS | train | 5 |
C18H16F2N2O3 | train | 42 |
C18H16F2N2O4S | train | 10 |
C18H16F2N4O | train | 83 |
C18H16F2N4O2 | train | 25 |
C18H16F2N4O2S | train | 8 |
C18H16F2N6 | train | 13 |
C18H16F2O2S2 | train | 4 |
C18H16F3N3O | train | 24 |
C18H16F3N3O2S | train | 27 |
C18H16F3N3O3 | train | 5 |
C18H16F3N5O | train | 51 |
C18H16F3NO2 | train | 10 |
C18H16FN3O | train | 53 |
C18H16FN3O4S | train | 18 |
C18H16FN5O2S | train | 13 |
C18H16FN5O3 | train | 10 |
C18H16FN5S | train | 8 |
C18H16FN7O | train | 18 |
C18H16FNO2S | train | 25 |
C18H16FNO3 | train | 8 |
C18H16FNO3S2 | train | 18 |
C18H16FNO4 | train | 15 |
C18H16FNO4S | train | 8 |
C18H16FNOS2 | train | 5 |
C18H16N2O | train | 24 |
C18H16N2O2S | train | 168 |
C18H16N2O2S2 | train | 8 |
C18H16N2O3 | train | 190 |
C18H16N2O3S | train | 44 |
C18H16N2O4 | train | 214 |
C18H16N2O4S | train | 8 |
C18H16N2O4S2 | train | 21 |
C18H16N4O2 | train | 219 |
C18H16N4O2S | train | 15 |
C18H16N4O3 | train | 75 |
C18H16N4O3S | train | 5 |
C18H16N4O3S2 | train | 13 |
C18H16N4O4 | train | 10 |
C18H16N4O5 | train | 10 |
C18H16N4OS | train | 41 |
C18H16N4S | train | 47 |
C18H16N5S+ | train | 8 |
C18H16N6O | train | 55 |
C18H16N6O2 | train | 70 |
C18H16N6O3 | train | 23 |
C18H16N6O3S2 | train | 17 |
C18H16N6OS | train | 8 |
C18H16N6S | train | 16 |
C18H16N6S3 | train | 5 |
C18H16O2 | train | 6 |
C18H16O3 | train | 50 |
C18H16O4 | train | 5 |
C18H16O6 | train | 51 |
C18H16O7 | train | 111 |
C18H16O8 | train | 70 |
C18H16O9 | train | 5 |
C18H17Br2NO5 | train | 2 |
C18H17BrF3N5O | train | 15 |
C18H17BrN2O2S2 | train | 15 |
C18H17BrN2O3S | train | 5 |
C18H17BrN2O4S | train | 5 |
C18H17BrN4O2 | train | 5 |
C18H17BrN4O2S | train | 5 |
C18H17Cl2N3O3 | train | 13 |
C18H17Cl2N3O3S | train | 5 |
C18H17Cl2N5 | train | 10 |
C18H17Cl2NO3 | train | 23 |
C18H17ClF2N4O3 | train | 13 |
C18H17ClF3N3O2 | train | 9 |
C18H17ClFN3O | train | 8 |
C18H17ClFN3OS | train | 13 |
C18H17ClFNO4 | train | 5 |
C18H17ClIN3O2 | train | 5 |
C18H17ClN2O | train | 36 |
C18H17ClN2O2S2 | train | 13 |
C18H17ClN2O3 | train | 24 |
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