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
C11H21NO4S	train	8
C11H21NO5S	train	17
C11H22BN3O5	train	15
C11H22N2O2S	train	8
C11H22N2O5S	train	2
C11H22N2O5S2	train	12
C11H22N6O	train	8
C11H22NO4+	train	21
C11H23N3O4S	train	8
C11H24N2O4S2	train	16
C11H5F6N3O2	train	5
C11H6BrCl2NO3S2	train	8
C11H6Cl2N4OS	train	10
C11H6ClF3N4S	train	5
C11H6ClN3O6	train	15
C11H6F3NO2S	train	8
C11H6F3NO3	train	29
C11H6F4N2O2	train	13
C11H6N4O2S	train	23
C11H6N4O4S	train	10
C11H7BrF3N3O	train	8
C11H7Cl2NO3	train	8
C11H7Cl2NO3S	train	5
C11H7ClF2N2O2S	train	8
C11H7ClFNO3	train	8
C11H7ClN2O	train	5
C11H7ClO2S	train	10
C11H7F2NO2S	train	26
C11H7F2NO3	train	26
C11H7F3N4O2S2	train	5
C11H7F3N4OS	train	8
C11H7F4N3OS	train	8
C11H7F6N3	train	4
C11H7FN2O2	train	23
C11H7FO3	train	13
C11H7FO4	train	5
C11H7IN2O4	train	16
C11H7N5O	train	5
C11H8BrClN2O2	train	10
C11H8BrClN2O2S	train	10
C11H8BrClN4O	train	13
C11H8BrF2N3O2S	train	10
C11H8BrNO2	train	5
C11H8Cl2N2O2S	train	10
C11H8Cl2N2O4S	train	5
C11H8Cl2N2OS2	train	10
C11H8Cl2O3	train	13
C11H8ClF3N4O	train	8
C11H8ClFN4O3	train	5
C11H8ClIN2O	train	13
C11H8ClNO3S	train	13
C11H8F2N2O2	train	71
C11H8F3N3O2	train	40
C11H8F3N5O2	train	5
C11H8F3NO2S	train	21
C11H8F3NO2S2	train	6
C11H8F3NOS2	train	7
C11H8F4N2O	train	5
C11H8FNO2	train	51
C11H8FNO2S	train	58
C11H8FNO3	train	24
C11H8IN3O	train	8
C11H8IN3OS2	train	13
C11H8INOS	train	13
C11H8N2	train	5
C11H8N2O3	train	56
C11H8N2S	train	16
C11H8N4OS3	train	10
C11H8O3	train	5
C11H8O4	train	44
C11H8O5	train	23
C11H9Br2NO2	train	5
C11H9Br4N3O2	train	6
C11H9BrClN3O2S	train	10
C11H9BrFN3OS3	train	5
C11H9BrN2O2S	train	15
C11H9BrN4S	train	13
C11H9BrN6	train	10
C11H9Cl2N3O2S	train	40
C11H9Cl2N3O3S	train	10
C11H9Cl2N3OS	train	13
C11H9Cl2NO2S2	train	10
C11H9ClF3NO2	train	8
C11H9ClFN3OS3	train	13
C11H9ClFNO3	train	8
C11H9ClN2O	train	5
C11H9ClN2O2	train	87
C11H9ClN2O3	train	20
C11H9F2NO3	train	61
C11H9F3N2O3	train	5
C11H9F3N2OS	train	19
C11H9F3N4O2	train	13
C11H9F3N4OS	train	5
C11H9F3N8	train	8
C11H9F3O2	train	10
C11H9F3O3	train	12
C11H9FN6	train	17
C11H9FO3S	train	5
C11H9I3N2O4	train	33
C11H9IN2O2	train	25

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