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
C21H21NO6S2	train	12
C21H21O11+	train	13
C21H22BrN3O2	train	5
C21H22BrN3O2S	train	5
C21H22BrN5O	train	16
C21H22Cl2FN5O	train	33
C21H22Cl2N4O2	train	47
C21H22Cl2N6O3	train	9
C21H22ClF2N3O8S	train	13
C21H22ClF3N4O3	train	11
C21H22ClFN2O2S	train	18
C21H22ClFN4O2	train	18
C21H22ClFN6O	train	6
C21H22ClN3O	train	10
C21H22ClN3O2	train	56
C21H22ClN3O2S2	train	15
C21H22ClN3O3S	train	28
C21H22ClN3O4	train	32
C21H22ClN3O4S	train	5
C21H22ClN3O5	train	18
C21H22ClN3O5S2	train	13
C21H22ClN5O	train	13
C21H22ClN5O2	train	21
C21H22ClN5O4S	train	5
C21H22F2N6O2	train	51
C21H22F3N3O2	train	76
C21H22F3N3O3	train	28
C21H22F3N5OS	train	19
C21H22F3NO3	train	18
C21H22F6N4O3S	train	5
C21H22FN3	train	9
C21H22FN3O	train	34
C21H22FN3O2S	train	8
C21H22FN3O3	train	28
C21H22FN3O3S	train	8
C21H22FN3O4	train	60
C21H22FN3O5S	train	21
C21H22FN5O	train	21
C21H22FN5O2	train	10
C21H22FN5O2S	train	21
C21H22FN5OS2	train	18
C21H22FN5S	train	8
C21H22FNO	train	8
C21H22FNO2	train	10
C21H22FNO2S	train	5
C21H22FNO3	train	10
C21H22N2O	train	43
C21H22N2O2	train	119
C21H22N2O2S	train	8
C21H22N2O3	train	91
C21H22N2O3S	train	25
C21H22N2O4S	train	41
C21H22N2O4S2	train	51
C21H22N2O5	train	21
C21H22N2O5S	train	27
C21H22N2O5S2	train	9
C21H22N2O9	train	8
C21H22N2OS	train	8
C21H22N2S	train	10
C21H22N4	train	34
C21H22N4O	train	149
C21H22N4O2	train	169
C21H22N4O2S	train	18
C21H22N4O2S2	train	13
C21H22N4O3	train	58
C21H22N4O3S	train	68
C21H22N4O3S2	train	13
C21H22N4O4	train	55
C21H22N4O4S	train	44
C21H22N4O4S2	train	29
C21H22N4O5S	train	27
C21H22N4O6S	train	31
C21H22N6	train	16
C21H22N6O	train	67
C21H22N6O2	train	61
C21H22N6O2S3	train	16
C21H22N6O3	train	26
C21H22N6O4	train	16
C21H22N8O3	train	5
C21H22NO4+	train	16
C21H22O10	train	127
C21H22O11	train	144
C21H22O12	train	58
C21H22O3	train	16
C21H22O5	train	117
C21H22O6	train	51
C21H22O9	train	89
C21H23BrClN3O3	train	5
C21H23BrFNO2	train	16
C21H23BrN2O3	train	13
C21H23BrN2O4	train	10
C21H23Cl2N5O2S	train	5
C21H23Cl2N7O	train	10
C21H23Cl2NO6	train	18
C21H23ClFNO2	train	16
C21H23ClN2O2S2	train	9
C21H23ClN2O3	train	34
C21H23ClN2O3S	train	13
C21H23ClN2O5	train	14
C21H23ClN4O	train	18

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