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
C21H26F2N8	train	5
C21H26F3N3O3	train	8
C21H26F3N3S	train	8
C21H26F3N5O2	train	6
C21H26FN3O	train	8
C21H26FN3O2	train	21
C21H26FN3O3S	train	13
C21H26FN3O4S	train	13
C21H26FN5O2	train	36
C21H26FN5O3S	train	16
C21H26N2O	train	77
C21H26N2O2S	train	10
C21H26N2O3	train	127
C21H26N2O3S	train	10
C21H26N2O3S2	train	18
C21H26N2O4	train	37
C21H26N2O4S2	train	22
C21H26N2O5S	train	21
C21H26N2O6S	train	8
C21H26N2O6S2	train	4
C21H26N2O7	train	40
C21H26N2S2	train	21
C21H26N3O3S2+	train	5
C21H26N4	train	8
C21H26N4O2S	train	34
C21H26N4O3	train	111
C21H26N4O3S	train	15
C21H26N4O3S2	train	8
C21H26N4O4	train	118
C21H26N4O4S	train	16
C21H26N6	train	16
C21H26N6O	train	31
C21H26N6O2	train	55
C21H26N6O2S	train	8
C21H26N6O3	train	17
C21H26N6O4	train	18
C21H26N6OS	train	8
C21H26N8O	train	10
C21H26N8S	train	8
C21H26O10	train	31
C21H26O13	train	33
C21H26O15	train	18
C21H26O2	train	16
C21H26O3	train	10
C21H26O6	train	65
C21H26O7	train	20
C21H26O8	train	5
C21H27BrN6O	train	7
C21H27ClFN3O2	train	8
C21H27ClN2O2	train	13
C21H27ClN2O4	train	8
C21H27ClN4O2S	train	13
C21H27ClN4O2S2	train	36
C21H27ClN4O3S	train	21
C21H27ClN4O4S	train	11
C21H27ClO5	train	13
C21H27F3N4O2	train	8
C21H27F3N4O3	train	21
C21H27FN2O3	train	8
C21H27FN4O3S	train	24
C21H27N	train	8
C21H27N3	train	5
C21H27N3O2	train	103
C21H27N3O2S2	train	16
C21H27N3O3	train	116
C21H27N3O3S	train	51
C21H27N3O4	train	46
C21H27N3O4S	train	105
C21H27N3O5S	train	26
C21H27N3O5S2	train	26
C21H27N3O6	train	20
C21H27N3O6S	train	37
C21H27N3O7S	train	13
C21H27N3OS	train	8
C21H27N3S	train	5
C21H27N5	train	16
C21H27N5O	train	18
C21H27N5O2S	train	8
C21H27N5O2S2	train	5
C21H27N5O3S	train	16
C21H27N5O4	train	16
C21H27N5O4S	train	45
C21H27N5O5S	train	5
C21H27N5O9S2	train	18
C21H27N7	train	5
C21H27N7O	train	35
C21H27N7O3	train	5
C21H27N7O3S	train	11
C21H27NO	train	95
C21H27NO11	train	15
C21H27NO2	train	47
C21H27NO2S	train	8
C21H27NO3	train	39
C21H27NO4S	train	5
C21H27NO6	train	55
C21H28BN3O5	train	22
C21H28ClN3O2	train	12
C21H28ClN3O2S	train	8
C21H28ClN5O4	train	26
C21H28ClN5O5S	train	8

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