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
C23H26N2O5S	train	10
C23H26N2O6	train	5
C23H26N2O6S2	train	5
C23H26N4O	train	20
C23H26N4O2	train	64
C23H26N4O2S	train	49
C23H26N4O3	train	106
C23H26N4O4	train	67
C23H26N4O4S	train	8
C23H26N4O4S2	train	18
C23H26N4O5	train	76
C23H26N6O2	train	57
C23H26N6O3S	train	5
C23H26N6O4S	train	8
C23H26N6O4S2	train	26
C23H26N6OS	train	14
C23H26N8O2	train	5
C23H26O10	train	10
C23H26O12	train	18
C23H26O4	train	23
C23H26O5	train	29
C23H26O7	train	22
C23H27BrFNO2	train	8
C23H27ClN2O4	train	22
C23H27ClO4	train	10
C23H27ClO7	train	26
C23H27F2N3O3	train	12
C23H27F3N6O3	train	8
C23H27F4N3O4S	train	5
C23H27FN2O3	train	66
C23H27FN2O4	train	5
C23H27FN4O2	train	35
C23H27FN6O3	train	5
C23H27FN8O2	train	26
C23H27N3O3S2	train	16
C23H27N3O4	train	61
C23H27N3O5	train	68
C23H27N3O5S	train	37
C23H27N3O6S	train	39
C23H27N3O7	train	22
C23H27N5	train	8
C23H27N5O	train	26
C23H27N5O2S	train	87
C23H27N5O3	train	26
C23H27N5O3S	train	10
C23H27N5O7S	train	31
C23H27N7O	train	8
C23H27N7O3S2	train	12
C23H27NO2	train	8
C23H27NO4	train	10
C23H27NO4S	train	27
C23H27NO5	train	23
C23H27NO6	train	25
C23H28BrN7O3S	train	19
C23H28BrNO6	train	10
C23H28ClN3O2S	train	8
C23H28ClN3O3	train	10
C23H28ClN3O5S	train	34
C23H28F2N6O4S	train	26
C23H28F3N5O2	train	8
C23H28F3N5O2S	train	13
C23H28FN3O2	train	50
C23H28FN3O3	train	21
C23H28FN5O2	train	11
C23H28FN5O3	train	5
C23H28FN5OS	train	10
C23H28FN7O	train	22
C23H28N2O	train	8
C23H28N2O2	train	28
C23H28N2O3	train	39
C23H28N2O3S	train	9
C23H28N2O4S	train	23
C23H28N2O5	train	30
C23H28N2O5S2	train	32
C23H28N2O6S	train	18
C23H28N2O7	train	8
C23H28N2O8	train	12
C23H28N4O	train	25
C23H28N4O2	train	40
C23H28N4O2S	train	30
C23H28N4O3	train	8
C23H28N4O3S	train	8
C23H28N4O3S2	train	10
C23H28N4O4	train	32
C23H28N4O5	train	13
C23H28N4OS	train	14
C23H28N6	train	8
C23H28N6O3	train	21
C23H28N6OS	train	26
C23H28N8O	train	20
C23H28N8O4	train	12
C23H28N8OS	train	10
C23H28O10	train	50
C23H28O11	train	100
C23H28O12	train	38
C23H28O13	train	39
C23H28O13S	train	11
C23H28O6	train	78
C23H28O7	train	72
C23H28O9	train	3

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