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
C22H27N7O2S	train	8
C22H27N7O2S2	train	6
C22H27N7O4	train	5
C22H27N7OS	train	11
C22H27NO2	train	66
C22H27NO3S	train	19
C22H27NO4	train	39
C22H27NO5	train	16
C22H27NO5S	train	13
C22H27NO6	train	5
C22H27NO7	train	10
C22H27NO7S	train	5
C22H28Cl2O4	train	5
C22H28ClN3O3	train	8
C22H28ClN5O2	train	13
C22H28ClN5O5	train	5
C22H28F2O5	train	74
C22H28FN3O	train	8
C22H28FN3O2	train	26
C22H28FN3O6S	train	37
C22H28FN5O	train	8
C22H28FN9O3S	train	21
C22H28FNO3	train	8
C22H28N2O	train	13
C22H28N2O3	train	41
C22H28N2O3S	train	39
C22H28N2O4S	train	53
C22H28N2O4S2	train	7
C22H28N2O5	train	16
C22H28N2O5S	train	37
C22H28N2O6S	train	21
C22H28N2O7	train	16
C22H28N4O	train	8
C22H28N4O2	train	91
C22H28N4O2S	train	17
C22H28N4O3	train	72
C22H28N4O3S	train	34
C22H28N4O4	train	16
C22H28N4O4S	train	17
C22H28N4O5S2	train	5
C22H28N4O6	train	52
C22H28N4O8S2	train	10
C22H28N6O2	train	62
C22H28N6O2S	train	21
C22H28N6O3S	train	40
C22H28N8O	train	5
C22H28O10	train	9
C22H28O11	train	17
C22H28O12	train	18
C22H28O13	train	13
C22H28O2S2	train	5
C22H28O3	train	26
C22H28O5	train	99
C22H28O6	train	55
C22H28O7	train	38
C22H29ClN4O4S	train	17
C22H29ClN4OS	train	8
C22H29ClO5	train	40
C22H29ClO6	train	18
C22H29F2N3O3	train	18
C22H29F3N4O2	train	12
C22H29FN3O9P	train	60
C22H29FN4O	train	8
C22H29FN4O3S	train	11
C22H29FN4O4	train	5
C22H29FO4	train	57
C22H29N3O2	train	13
C22H29N3O2S	train	11
C22H29N3O3	train	63
C22H29N3O3S	train	23
C22H29N3O3S2	train	13
C22H29N3O4	train	36
C22H29N3O5	train	59
C22H29N3O5S	train	90
C22H29N3S2	train	26
C22H29N5O	train	20
C22H29N5O2	train	57
C22H29N5O2S	train	10
C22H29N5O3	train	29
C22H29N5O3S	train	34
C22H29N5O4	train	8
C22H29N5O4S	train	10
C22H29N5O8	train	25
C22H29N7O	train	56
C22H29N7O5	train	42
C22H29N9O	train	8
C22H29NO12	train	13
C22H29NO6S	train	11
C22H29NO7	train	10
C22H30ClN3O3	train	8
C22H30ClN5OS	train	17
C22H30FN3O7	train	20
C22H30FN5O3S	train	11
C22H30N2O	train	43
C22H30N2O2	train	16
C22H30N2O2S	train	8
C22H30N2O3	train	8
C22H30N2O4S	train	13
C22H30N2O5S2	train	16
C22H30N4O	train	8

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