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
C21H20N2O2	train	53
C21H20N2O2S	train	17
C21H20N2O3	train	151
C21H20N2O3S	train	46
C21H20N2O4	train	79
C21H20N2O4S2	train	26
C21H20N2O5	train	15
C21H20N2O5S	train	5
C21H20N2O6	train	5
C21H20N2OS	train	13
C21H20N4	train	17
C21H20N4O	train	94
C21H20N4O2	train	8
C21H20N4O2S	train	49
C21H20N4O3	train	77
C21H20N4O3S2	train	38
C21H20N4O4	train	44
C21H20N4O5	train	8
C21H20N4O5S	train	8
C21H20N6O	train	28
C21H20N6O3	train	26
C21H20NO4+	train	8
C21H20NO6+	train	8
C21H20O10	train	210
C21H20O11S	train	13
C21H20O12	train	144
C21H20O13	train	77
C21H20O4	train	37
C21H20O7	train	46
C21H20O8	train	62
C21H20O9	train	86
C21H21BrClN5	train	5
C21H21BrN2O3	train	5
C21H21BrN4O2	train	18
C21H21BrN4O3	train	8
C21H21Cl2N5O2S	train	28
C21H21Cl2N5OS	train	5
C21H21ClF2O4S	train	15
C21H21ClF3N3O2	train	22
C21H21ClFN3O	train	13
C21H21ClFN5O	train	16
C21H21ClN2O	train	29
C21H21ClN2O3	train	18
C21H21ClN2O3S	train	21
C21H21ClN2O4	train	10
C21H21ClN2O4S	train	41
C21H21ClN2O8	train	39
C21H21ClN4O2	train	26
C21H21ClN4O2S	train	12
C21H21ClN4O3	train	26
C21H21ClN4O3S	train	18
C21H21ClN4O4	train	31
C21H21ClN4O4S	train	16
C21H21ClN4OS	train	26
C21H21F2N3OS	train	13
C21H21F3IN3O2	train	150
C21H21F3N2O2	train	8
C21H21F3N4O	train	17
C21H21F3N6O	train	19
C21H21FN2O2S	train	16
C21H21FN2O3	train	5
C21H21FN2O4	train	36
C21H21FN4O2	train	37
C21H21FN4O3	train	23
C21H21FN4O4	train	11
C21H21FN4O4S	train	18
C21H21FN6O	train	31
C21H21FN6O3S2	train	18
C21H21FN8	train	10
C21H21FO5S	train	25
C21H21N	train	48
C21H21N3	train	5
C21H21N3O	train	79
C21H21N3O2	train	176
C21H21N3O2S	train	39
C21H21N3O3	train	71
C21H21N3O4	train	96
C21H21N3O4S	train	47
C21H21N3O4S2	train	27
C21H21N3O5S	train	29
C21H21N3O6	train	13
C21H21N3O7	train	13
C21H21N3OS	train	28
C21H21N5	train	75
C21H21N5O	train	5
C21H21N5O2	train	47
C21H21N5O3	train	60
C21H21N5O3S	train	5
C21H21N5O4	train	13
C21H21N5O4S	train	65
C21H21N5OS	train	18
C21H21N5OS2	train	20
C21H21N7O2S	train	33
C21H21N7OS	train	23
C21H21NO2S	train	45
C21H21NO3	train	38
C21H21NO4	train	34
C21H21NO4S	train	18
C21H21NO5	train	16
C21H21NO6	train	8

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