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
C17H21N4O9P	train	16
C17H21N5O	train	321
C17H21N5O2	train	306
C17H21N5O2S	train	65
C17H21N5O4	train	13
C17H21N5OS	train	113
C17H21N7	train	69
C17H21N7O	train	75
C17H21N7O2S	train	16
C17H21N7O4	train	5
C17H21N7OS	train	5
C17H21NO	train	116
C17H21NO2	train	34
C17H21NO2S	train	67
C17H21NO3	train	148
C17H21NO3S2	train	18
C17H21NO4	train	218
C17H21NO4S	train	18
C17H21NO7S2	train	5
C17H21NOS	train	16
C17H22BrN3O	train	5
C17H22BrN3O2	train	10
C17H22BrN3O3	train	10
C17H22BrN5O2S	train	7
C17H22BrNO	train	5
C17H22Cl2N2O2	train	20
C17H22ClN3O	train	24
C17H22ClN3O2	train	44
C17H22ClN3O2S	train	13
C17H22ClN3O2S2	train	8
C17H22ClN3OS	train	8
C17H22ClN5O	train	29
C17H22ClN5O2	train	12
C17H22ClN5O2S	train	13
C17H22ClNO3	train	15
C17H22ClNO3S	train	11
C17H22ClNO5	train	5
C17H22F2N2O2	train	37
C17H22F2N2O3	train	13
C17H22F2N4O4	train	8
C17H22F3N3O	train	16
C17H22F3N3O3	train	37
C17H22F3N5	train	8
C17H22F3N5OS	train	8
C17H22F3NO2	train	44
C17H22F3NO3	train	8
C17H22FN3O	train	8
C17H22FN3O2	train	27
C17H22FN3O3	train	35
C17H22FN5O	train	69
C17H22FN5O2	train	29
C17H22FN5O3	train	24
C17H22FN5OS	train	13
C17H22FNO3	train	8
C17H22FNO3S	train	12
C17H22I3N3O8	train	30
C17H22N2O	train	16
C17H22N2O2	train	33
C17H22N2O2S	train	127
C17H22N2O2S2	train	21
C17H22N2O3	train	252
C17H22N2O3S	train	107
C17H22N2O4	train	255
C17H22N2O4S	train	18
C17H22N2O5S	train	16
C17H22N2O6S	train	21
C17H22N2OS2	train	16
C17H22N4	train	5
C17H22N4O	train	252
C17H22N4O2	train	560
C17H22N4O2S	train	172
C17H22N4O3	train	355
C17H22N4O3S	train	59
C17H22N4O3S2	train	33
C17H22N4O4S	train	59
C17H22N4O5S	train	10
C17H22N4O6	train	13
C17H22N4S	train	21
C17H22N4S2	train	5
C17H22N6O	train	86
C17H22N6O2	train	169
C17H22N6O2S	train	12
C17H22N6O3	train	18
C17H22N6S	train	19
C17H22N8	train	24
C17H22N8O	train	16
C17H22N8O2	train	8
C17H22N8S	train	5
C17H22NO+	train	16
C17H22O3	train	5
C17H22O4	train	13
C17H22O9	train	5
C17H23Cl2N3O	train	5
C17H23Cl2N3O2	train	8
C17H23Cl2N3O2S	train	29
C17H23ClN2O	train	8
C17H23ClN2O3	train	32
C17H23ClN2O4S	train	10
C17H23ClN2O6S	train	13
C17H23ClN2OS	train	16

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