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
C21H19ClFN3O2S	train	16
C21H19ClFNO4S	train	78
C21H19ClN2O2	train	17
C21H19ClN2O4	train	29
C21H19ClN2O4S	train	28
C21H19ClN4O3S	train	16
C21H19ClN4O4	train	63
C21H19ClN4OS	train	8
C21H19ClN6O	train	16
C21H19ClN6O2	train	13
C21H19ClN6O3	train	11
C21H19ClO6	train	10
C21H19F2N3O	train	13
C21H19F2N3O2	train	23
C21H19F2N3O3	train	34
C21H19F2N5O	train	8
C21H19F2N5OS	train	8
C21H19F2N7O	train	13
C21H19F2NO3	train	8
C21H19F3N2O2	train	19
C21H19F3N2O4S	train	5
C21H19F3N4O4	train	21
C21H19F3N4O4S	train	26
C21H19F3N6O2	train	16
C21H19FN2O3S2	train	38
C21H19FN4O	train	15
C21H19FN4O2S	train	15
C21H19FN4O3S	train	10
C21H19FN4O4S	train	18
C21H19FN6O	train	23
C21H19FN6O2	train	16
C21H19FN6O3	train	18
C21H19FN8O2	train	8
C21H19N3O	train	61
C21H19N3O2	train	193
C21H19N3O2S	train	47
C21H19N3O2S2	train	42
C21H19N3O3S	train	78
C21H19N3O3S2	train	8
C21H19N3O4	train	41
C21H19N3O4S	train	48
C21H19N3O6S	train	13
C21H19N3OS	train	8
C21H19N3OS2	train	8
C21H19N3S2	train	10
C21H19N5O	train	65
C21H19N5O2	train	13
C21H19N5O4	train	13
C21H19N5O4S	train	8
C21H19N5OS	train	8
C21H19N7	train	5
C21H19N7O2S3	train	13
C21H19NO	train	5
C21H19NO2	train	68
C21H19NO3	train	33
C21H19NO4S	train	13
C21H19NO4S2	train	5
C21H19NO6S	train	23
C21H19NO6S2	train	5
C21H19NO7	train	5
C21H20BrN3O2	train	8
C21H20BrN3O4	train	15
C21H20BrN3O4S	train	12
C21H20Cl2N2O6S	train	5
C21H20ClF3N4O3S	train	17
C21H20ClFN4O2	train	13
C21H20ClN3O2	train	13
C21H20ClN3O2S	train	15
C21H20ClN3O3	train	23
C21H20ClN3O5S	train	5
C21H20ClN5O	train	16
C21H20ClN5O2S	train	17
C21H20ClN5O3	train	13
C21H20ClN5O3S	train	17
C21H20ClNO	train	5
C21H20ClNO5	train	37
C21H20ClNO6S	train	18
C21H20ClNO7	train	5
C21H20F2N4O2	train	29
C21H20F3N3O2S	train	20
C21H20F3N3O3S	train	10
C21H20F3N3O4S	train	13
C21H20F3N5O2	train	28
C21H20F3N7O3S	train	16
C21H20F4N2O2	train	8
C21H20F6N2O3	train	8
C21H20FN3O	train	8
C21H20FN3O2	train	68
C21H20FN3O3	train	48
C21H20FN3O4	train	34
C21H20FN3O4S	train	21
C21H20FN3O5S	train	5
C21H20FN3O6S	train	12
C21H20FN5O2	train	24
C21H20FN5O5	train	16
C21H20FN5OS	train	20
C21H20FN7	train	41
C21H20FNO5S2	train	15
C21H20N2	train	8
C21H20N2O	train	35

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