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
C16H13N3O2S	train	59
C16H13N3O3	train	17
C16H13N3O3S	train	20
C16H13N3O3S2	train	13
C16H13N3O5	train	21
C16H13N3OS2	train	29
C16H13N5O2S	train	10
C16H13N5O3	train	5
C16H13N5OS	train	50
C16H13N5S	train	69
C16H13N7O	train	29
C16H13N7S	train	23
C16H13NO2	train	13
C16H13NO2S	train	4
C16H13NO2S2	train	6
C16H13NO3	train	8
C16H13NO5	train	5
C16H14Br2N4O4	train	5
C16H14BrN3O	train	32
C16H14BrN3O2	train	33
C16H14BrN5O	train	8
C16H14Cl2N2O2S	train	4
C16H14Cl2N2O4	train	5
C16H14Cl2N4	train	8
C16H14Cl2N4O	train	78
C16H14ClF3N2O2	train	8
C16H14ClFN2O3S	train	16
C16H14ClFN4O	train	15
C16H14ClFN6O3	train	15
C16H14ClN3O2S	train	91
C16H14ClN3O2S2	train	21
C16H14ClN3O3	train	19
C16H14ClN3O5	train	10
C16H14ClN3OS	train	44
C16H14ClN3S	train	13
C16H14ClN5	train	16
C16H14ClN5O	train	62
C16H14ClN5O2	train	31
C16H14ClN5O3	train	21
C16H14ClN5O4	train	10
C16H14ClNO2	train	36
C16H14ClNO2S	train	5
C16H14ClNO3	train	10
C16H14ClNO3S	train	5
C16H14F2N2O2	train	16
C16H14F2N2O2S	train	13
C16H14F2N2O2S3	train	11
C16H14F2N2O3	train	8
C16H14F2N2O3S	train	8
C16H14F2N6	train	8
C16H14F3IN2O4	train	16
C16H14F3N3O	train	13
C16H14F3N3O2	train	45
C16H14F3N3O2S	train	62
C16H14F3N3O3	train	21
C16H14F3N5O	train	50
C16H14F3N5O2S	train	23
C16H14F3N5S	train	8
C16H14F3N7O	train	8
C16H14F3NO3S	train	26
C16H14F3NO4S	train	8
C16H14F4N4O	train	5
C16H14F6N2O	train	18
C16H14F6N2O4S2	train	8
C16H14FIN4O3	train	13
C16H14FN3O	train	20
C16H14FN3O2	train	8
C16H14FN3O2S	train	16
C16H14FN5O	train	56
C16H14FN5O2	train	49
C16H14FN5O2S	train	13
C16H14FN5OS	train	10
C16H14FNO3	train	18
C16H14FNO4	train	21
C16H14FNO4S	train	23
C16H14INO4	train	11
C16H14N2	train	7
C16H14N2O	train	6
C16H14N2O2S	train	16
C16H14N2O2S2	train	21
C16H14N2O3	train	77
C16H14N2O3S	train	131
C16H14N2O4	train	57
C16H14N2O5	train	15
C16H14N2O5S	train	10
C16H14N2O6S	train	23
C16H14N2OS2	train	115
C16H14N4	train	20
C16H14N4O2	train	21
C16H14N4O3	train	84
C16H14N4O3S	train	49
C16H14N4OS	train	117
C16H14N4OS2	train	29
C16H14N4S2	train	8
C16H14N6O4S	train	13
C16H14N6OS4	train	13
C16H14N6S	train	29
C16H14N6S2	train	5
C16H14O10	train	10
C16H14O3	train	37

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