Subset (17)

split_A_formula_split · 21.1k rows

Split (1)

train · 21.1k rows

formula stringlengths 5 17	fold stringclasses 3 values	n_spectra int64 1 627
C12H13F2N3O2	train	21
C12H13F2N5O	train	5
C12H13F2NO3	train	18
C12H13F2NO3S	train	8
C12H13F2NO4S	train	8
C12H13F3N2O	train	24
C12H13F3N2O3S	train	16
C12H13F3N2O4S	train	13
C12H13F3N4O	train	16
C12H13F3N6S	train	16
C12H13FN2O	train	8
C12H13FN2O3S	train	13
C12H13FN4	train	8
C12H13FO3	train	10
C12H13IN2O4	train	5
C12H13N	train	15
C12H13N3O2	train	103
C12H13N3O2S	train	51
C12H13N3O2S2	train	5
C12H13N3O2S3	train	5
C12H13N3O3S	train	50
C12H13N3O5	train	8
C12H13N3O7	train	6
C12H13N3OS3	train	25
C12H13N5O2S2	train	10
C12H13N5O3	train	12
C12H13N5O3S	train	21
C12H13N5O4	train	24
C12H13N7O	train	9
C12H13N7O2S	train	15
C12H13NO2S	train	22
C12H13NO3	train	311
C12H13NO6	train	18
C12H14BrClN4O	train	5
C12H14BrFN4	train	5
C12H14BrN3O2	train	29
C12H14BrN3OS	train	5
C12H14BrN5	train	5
C12H14BrN5O	train	13
C12H14BrN5O2	train	23
C12H14BrNO4S	train	5
C12H14Cl2FNO4S	train	38
C12H14Cl2N2OS	train	16
C12H14ClF3N4O2	train	16
C12H14ClN3O	train	5
C12H14ClN3O2	train	19
C12H14ClN3O4	train	8
C12H14ClN5O2S	train	23
C12H14ClN5O3	train	20
C12H14ClNO2	train	8
C12H14ClNO3	train	38
C12H14ClNO4S	train	8
C12H14ClNO5S	train	24
C12H14ClNO7	train	8
C12H14F2N6	train	5
C12H14F3N3O2S	train	8
C12H14F3N3O3S	train	21
C12H14F3N3OS	train	8
C12H14F3N5O	train	42
C12H14F3N5S	train	18
C12H14F3NO2	train	8
C12H14F3NO3S	train	10
C12H14F3NS	train	8
C12H14F4N4O2	train	21
C12H14F5N3O2	train	23
C12H14FN3O3	train	5
C12H14FN3O3S	train	5
C12H14FNO	train	8
C12H14FNO2	train	8
C12H14FNO3	train	17
C12H14FNO3S	train	8
C12H14FNO4	train	13
C12H14FNO4S	train	8
C12H14IN3O5	train	5
C12H14INO	train	21
C12H14INO2	train	16
C12H14N2	train	8
C12H14N2O2S	train	5
C12H14N2O3S	train	23
C12H14N2O3S2	train	8
C12H14N2O4	train	84
C12H14N2O4S	train	5
C12H14N2O5	train	13
C12H14N2O5S	train	57
C12H14N2O5S2	train	13
C12H14N2O6S2	train	8
C12H14N2S	train	8
C12H14N4O	train	5
C12H14N4O2S	train	46
C12H14N4O2S2	train	26
C12H14N4O3	train	65
C12H14N4O3S2	train	29
C12H14N4O4S2	train	10
C12H14N4O8	train	7
C12H14N4OS	train	14
C12H14N4S3	train	13
C12H14N6O	train	10
C12H14N6O2	train	8
C12H14N6O2S	train	10
C12H14O3	train	9

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