formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C15H13F3N4O | train | 76 |
C15H13F3N4O3 | train | 26 |
C15H13F3N6O2 | train | 10 |
C15H13F4N3O2 | train | 13 |
C15H13F4NO4 | train | 5 |
C15H13F5N2O2 | train | 13 |
C15H13F6N3O4S2 | train | 13 |
C15H13FN2O4S | train | 13 |
C15H13FN4O2 | train | 13 |
C15H13FN4O2S | train | 8 |
C15H13FN4S | train | 8 |
C15H13FN6O | train | 5 |
C15H13FN6S | train | 13 |
C15H13FO3 | train | 5 |
C15H13IN2OS | train | 13 |
C15H13N3O | train | 42 |
C15H13N3O2S | train | 23 |
C15H13N3O3 | train | 38 |
C15H13N3O3S2 | train | 31 |
C15H13N3OS | train | 8 |
C15H13N3OS3 | train | 26 |
C15H13N5O2 | train | 31 |
C15H13N5O2S | train | 8 |
C15H13N5O3 | train | 31 |
C15H13N5O3S | train | 13 |
C15H13N5OS | train | 81 |
C15H13N5S2 | train | 8 |
C15H13N7O | train | 5 |
C15H13NO2S | train | 10 |
C15H13NO2S2 | train | 15 |
C15H13NO3 | train | 90 |
C15H13NO3S2 | train | 5 |
C15H13NO4S | train | 31 |
C15H13NO6S | train | 20 |
C15H13NOS3 | train | 8 |
C15H14BrN3O | train | 41 |
C15H14BrN3O2 | train | 60 |
C15H14BrN3O3S | train | 19 |
C15H14BrN5O | train | 5 |
C15H14BrN5O3 | train | 10 |
C15H14BrN7O | train | 18 |
C15H14BrNO | train | 5 |
C15H14BrNO2 | train | 5 |
C15H14BrNO3S2 | train | 5 |
C15H14BrNOS | train | 29 |
C15H14Cl2N2O2 | train | 27 |
C15H14Cl2N2O3 | train | 40 |
C15H14Cl2N2O3S | train | 8 |
C15H14Cl2N6 | train | 5 |
C15H14Cl3N3O | train | 16 |
C15H14ClF3N4O | train | 8 |
C15H14ClF3N4O2 | train | 17 |
C15H14ClN3O2S | train | 52 |
C15H14ClN3O3 | train | 16 |
C15H14ClN3O3S | train | 5 |
C15H14ClN3O4S | train | 5 |
C15H14ClN3O4S3 | train | 24 |
C15H14ClN3OS | train | 95 |
C15H14ClN3S | train | 18 |
C15H14ClN5O | train | 46 |
C15H14ClN5O2 | train | 25 |
C15H14ClN5OS | train | 76 |
C15H14ClNO2 | train | 10 |
C15H14ClNO3S | train | 5 |
C15H14ClNO4 | train | 10 |
C15H14ClNO5 | train | 4 |
C15H14F2N2O | train | 8 |
C15H14F2N2O2 | train | 8 |
C15H14F2N2O3 | train | 13 |
C15H14F2N2O4 | train | 21 |
C15H14F2N2OS | train | 13 |
C15H14F2N4O2 | train | 16 |
C15H14F2N4O2S | train | 5 |
C15H14F2N4O3S | train | 22 |
C15H14F2N4OS | train | 15 |
C15H14F2N4S | train | 8 |
C15H14F3N3O | train | 87 |
C15H14F3N3O2 | train | 58 |
C15H14F3N3O2S3 | train | 18 |
C15H14F3N3O4S2 | train | 8 |
C15H14F3N3OS | train | 13 |
C15H14F3N5O | train | 16 |
C15H14F3N5O2 | train | 16 |
C15H14F3NO4 | train | 31 |
C15H14F3NO5 | train | 10 |
C15H14F6N4O | train | 8 |
C15H14FN3O2 | train | 18 |
C15H14FN3O2S | train | 23 |
C15H14FN3O3 | train | 44 |
C15H14FN3OS | train | 36 |
C15H14FN5 | train | 17 |
C15H14FN5O2 | train | 5 |
C15H14FN5O3 | train | 12 |
C15H14FNO3S | train | 23 |
C15H14FNO4S | train | 10 |
C15H14FNO4S2 | train | 5 |
C15H14FNO5S | train | 16 |
C15H14IN5O | train | 13 |
C15H14N10O3 | train | 13 |
C15H14N2O | train | 5 |
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