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
C21H24N2O4S2	train	28
C21H24N2O5	train	76
C21H24N2O5S	train	45
C21H24N2O5S2	train	13
C21H24N2O8S2	train	7
C21H24N4O	train	163
C21H24N4O2	train	49
C21H24N4O2S2	train	21
C21H24N4O3	train	138
C21H24N4O3S	train	113
C21H24N4O3S2	train	8
C21H24N4O4	train	98
C21H24N4O4S	train	48
C21H24N4O5	train	18
C21H24N4O5S	train	16
C21H24N4O6S	train	18
C21H24N4OS	train	20
C21H24N6	train	5
C21H24N6O2	train	94
C21H24N6O2S	train	29
C21H24N6O3	train	24
C21H24N6O3S	train	5
C21H24N6O4	train	10
C21H24N8	train	8
C21H24N8O	train	21
C21H24O10	train	70
C21H24O11	train	5
C21H24O2	train	13
C21H24O5	train	67
C21H24O6	train	20
C21H24O7	train	55
C21H24O8	train	10
C21H24O9	train	81
C21H25ClFN3O	train	8
C21H25ClN2O3	train	71
C21H25ClN2O4S	train	66
C21H25ClN2O4S2	train	22
C21H25ClN4O3	train	13
C21H25ClO5S	train	14
C21H25ClO6	train	45
C21H25ClO7	train	15
C21H25F2N7O2	train	8
C21H25F2NO3	train	21
C21H25F3N4O2	train	16
C21H25F3N6O2	train	23
C21H25FN2O	train	10
C21H25FN2O3S	train	16
C21H25FN4O2S2	train	14
C21H25FN4O3	train	16
C21H25FN4O4	train	24
C21H25FN4O4S	train	16
C21H25FN4OS	train	21
C21H25FN6	train	5
C21H25FN6O2S	train	14
C21H25N	train	45
C21H25N3	train	8
C21H25N3O	train	52
C21H25N3O2	train	42
C21H25N3O2S	train	66
C21H25N3O2S2	train	13
C21H25N3O3S	train	77
C21H25N3O3S2	train	13
C21H25N3O4	train	121
C21H25N3O4S	train	13
C21H25N3O4S2	train	24
C21H25N3O5	train	28
C21H25N3O5S	train	54
C21H25N3O5S2	train	36
C21H25N3O6S	train	20
C21H25N5	train	32
C21H25N5O	train	85
C21H25N5O2	train	99
C21H25N5O2S	train	18
C21H25N5O3	train	69
C21H25N5O4	train	45
C21H25N5O4S	train	72
C21H25N7	train	51
C21H25N7O	train	8
C21H25N7O2	train	11
C21H25N7O2S	train	13
C21H25N7O3	train	22
C21H25N7OS2	train	10
C21H25NO	train	32
C21H25NO3	train	77
C21H25NO4	train	64
C21H25NO5	train	76
C21H25NO6	train	34
C21H25NO8	train	16
C21H25NOS	train	16
C21H26BrFN2O2	train	8
C21H26BrFN2O4	train	16
C21H26Cl2N4O2	train	24
C21H26ClN3O3	train	23
C21H26ClN3OS	train	16
C21H26ClN5O	train	16
C21H26ClN5O2	train	8
C21H26ClN5O2S	train	31
C21H26ClNO	train	8
C21H26ClNO4	train	5
C21H26F2N4O	train	8

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