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
C16H16N4OS	train	291
C16H16N4OS2	train	5
C16H16N6	train	11
C16H16N6O	train	86
C16H16N6O3	train	26
C16H16N6S	train	10
C16H16N8	train	8
C16H16N8O	train	10
C16H16O3	train	9
C16H16O4	train	40
C16H16O5	train	34
C16H16O6	train	162
C16H16O7	train	5
C16H16O8	train	8
C16H16O9	train	10
C16H17BrClN3O3	train	20
C16H17BrN2O	train	5
C16H17BrN2O2	train	18
C16H17BrN2O3	train	5
C16H17BrN4O2S	train	13
C16H17Cl2N3O	train	12
C16H17Cl2N3O2	train	10
C16H17Cl2N3O2S	train	23
C16H17Cl2N5O	train	8
C16H17Cl2N5O2	train	20
C16H17Cl2NO	train	8
C16H17Cl2NO2	train	8
C16H17ClFN3O2	train	18
C16H17ClFN3O4	train	9
C16H17ClFN5O	train	27
C16H17ClFNO2S	train	15
C16H17ClFNO4	train	5
C16H17ClN2O2	train	62
C16H17ClN2O2S	train	18
C16H17ClN2O3S2	train	5
C16H17ClN2O4	train	21
C16H17ClN2O4S	train	18
C16H17ClN2O5	train	18
C16H17ClN2O5S	train	20
C16H17ClN2OS	train	73
C16H17ClN4O	train	89
C16H17ClN4O2	train	96
C16H17ClN4O3S	train	5
C16H17ClN6	train	26
C16H17ClN6O	train	18
C16H17ClN6O3S2	train	10
C16H17ClNO5P	train	31
C16H17F2N3O	train	30
C16H17F2N3O2	train	21
C16H17F2N3O3	train	18
C16H17F2N3O3S	train	13
C16H17F2N3O4	train	23
C16H17F2N5O	train	68
C16H17F2N5O2	train	16
C16H17F2NO5	train	13
C16H17F3N2O	train	8
C16H17F3N2O2	train	40
C16H17F3N2O2S	train	22
C16H17F3N2O3	train	5
C16H17F3N2O4S	train	13
C16H17F3N4	train	10
C16H17F3N4O	train	110
C16H17F3N4O2	train	33
C16H17F3N4O2S	train	23
C16H17F5N6O	train	8
C16H17FN2O2S	train	36
C16H17FN2O2S2	train	13
C16H17FN2O3	train	37
C16H17FN2O3S	train	16
C16H17FN2OS2	train	5
C16H17FN4	train	8
C16H17FN4O2	train	37
C16H17FN4O2S	train	10
C16H17FN4OS	train	13
C16H17FN4S	train	8
C16H17FN6	train	48
C16H17FN6O	train	50
C16H17FN6S	train	5
C16H17N3	train	16
C16H17N3O2	train	102
C16H17N3O2S2	train	31
C16H17N3O3	train	94
C16H17N3O3S	train	160
C16H17N3O3S3	train	5
C16H17N3O4	train	171
C16H17N3O4S	train	101
C16H17N3O5	train	55
C16H17N3O5S	train	28
C16H17N3O7S2	train	6
C16H17N3OS	train	8
C16H17N3OS2	train	60
C16H17N5	train	27
C16H17N5O	train	41
C16H17N5O2	train	268
C16H17N5O3	train	127
C16H17N5O3S2	train	9
C16H17N5O5	train	10
C16H17N5OS	train	158
C16H17N5OS2	train	18
C16H17N7	train	8

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