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
C9H6FNO3	train	4
C9H6I3NO3	train	23
C9H6N2O2	train	84
C9H6N2O2S	train	24
C9H6N2O4	train	15
C9H6O2S	train	10
C9H6O3	train	47
C9H6O3S	train	13
C9H7BrFN5O2	train	12
C9H7BrN2O2	train	5
C9H7Cl2N3S	train	16
C9H7Cl2N5	train	28
C9H7ClF2O3	train	8
C9H7ClFN5O2	train	5
C9H7ClFNO3	train	13
C9H7ClN2O3	train	10
C9H7ClO4	train	3
C9H7F2N3O2	train	29
C9H7F2NO3	train	39
C9H7F3O2	train	9
C9H7F3O3	train	34
C9H7F3O4	train	21
C9H7FO2S	train	8
C9H7FO3	train	10
C9H7IN2O2	train	61
C9H7IO2	train	13
C9H7N	train	8
C9H7N3O2S	train	21
C9H7N3S	train	5
C9H7N7O2S	train	23
C9H7NO	train	16
C9H7NO2	train	65
C9H7NO2S	train	21
C9H7NO3	train	28
C9H7NO3S	train	70
C9H8BrF3N4O	train	12
C9H8BrN3O	train	8
C9H8BrNO3S2	train	5
C9H8ClF3N2O2	train	8
C9H8ClFO3	train	16
C9H8ClN5	train	5
C9H8ClN5S	train	30
C9H8ClNO3	train	67
C9H8F2O2	train	9
C9H8FNO2	train	13
C9H8IN5	train	8
C9H8N2O2	train	335
C9H8N2O2S	train	128
C9H8N2O3	train	161
C9H8N2O3S	train	34
C9H8N2O4	train	8
C9H8N2OS2	train	5
C9H8N4O2	train	12
C9H8N4O2S	train	7
C9H8O2	train	5
C9H8O3	train	34
C9H8O4	train	32
C9H9BrN2O3	train	20
C9H9BrN6OS	train	5
C9H9Cl2N3	train	26
C9H9Cl2N3O	train	13
C9H9Cl2NO2	train	10
C9H9ClFNO2	train	5
C9H9ClFNO5S	train	5
C9H9ClN2O3	train	18
C9H9ClO3	train	5
C9H9ClO4	train	5
C9H9F2N	train	10
C9H9F2NO2	train	31
C9H9F3N2O2	train	45
C9H9F3N2O4S	train	8
C9H9F3N4O2	train	5
C9H9F3O3	train	16
C9H9FN2O3	train	14
C9H9FO3	train	42
C9H9N3O2	train	181
C9H9N3O2S	train	29
C9H9N3O3	train	5
C9H9N5O5	train	10
C9H9N5S	train	8
C9H9NO	train	5
C9H9NO2	train	58
C9H9NO3	train	117
C9H9NO4	train	20
C9H9NO4S	train	11
C10H10BrClN4O	val	5
C10H10N4OS	val	20
C10H11BrN2O2	val	5
C10H11ClF3N3	val	8
C10H11ClFN5O3	val	32
C10H11N3O6S	val	5
C10H11NO2S	val	47
C10H12BrN5S	val	5
C10H12ClNO	val	5
C10H12N2O3	val	98
C10H12N4O4	val	30
C10H12N4O5S	val	42
C10H13BrN2O4S	val	14
C10H13N5O	val	36
C10H13N5O2S	val	13

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