formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C9H7N3O2 | test | 268 |
C9H8F3NO2 | test | 41 |
C9H8FNO3 | test | 51 |
C9H8IN3S | test | 5 |
C9H8N2O4S | test | 22 |
C9H9I2NO3 | test | 29 |
C9H9N3O2S2 | test | 36 |
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