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
C21H28ClN7O	train	13
C21H28ClNO4S	train	5
C21H28FN3O3S	train	16
C21H28FN3O4	train	32
C21H28N2O	train	21
C21H28N2O3	train	65
C21H28N2O3S	train	18
C21H28N2O5	train	13
C21H28N4	train	8
C21H28N4O	train	37
C21H28N4O2	train	82
C21H28N4O2S	train	21
C21H28N4O3	train	77
C21H28N4O3S	train	45
C21H28N4O4	train	14
C21H28N4O5S	train	61
C21H28N4O6	train	18
C21H28N6O	train	46
C21H28N6O2	train	127
C21H28N6O4	train	22
C21H28N6O5	train	23
C21H28N7O14P2+	train	5
C21H28N8	train	8
C21H28N8O3	train	8
C21H28N8O3S2	train	6
C21H28NO3+	train	16
C21H28NO4+	train	16
C21H28O10	train	59
C21H28O11	train	15
C21H28O12	train	15
C21H28O13	train	43
C21H28O4	train	8
C21H28O5	train	102
C21H28O6	train	33
C21H28O7	train	5
C21H29ClN4O	train	5
C21H29F3N4O	train	8
C21H29FN4O2	train	9
C21H29N2O+	train	8
C21H29N3O	train	40
C21H29N3O2	train	36
C21H29N3O2S	train	18
C21H29N3O3	train	102
C21H29N3O3S	train	37
C21H29N3O4	train	12
C21H29N3O4S	train	8
C21H29N3O6	train	19
C21H29N3O6S	train	10
C21H29N5O2	train	44
C21H29N5O3	train	57
C21H29N5O4S	train	5
C21H29N5O4S2	train	12
C21H29N5OS	train	16
C21H29N6O5P	train	121
C21H29N7	train	5
C21H29N7O	train	13
C21H29N7O17P3+	train	5
C21H29N7O2	train	32
C21H29NO2	train	8
C21H29NO3	train	13
C21H29O8P	train	35
C21H30Cl2N2O5	train	10
C21H30FN3O2	train	16
C21H30N2	train	11
C21H30N2O	train	4
C21H30N2O2	train	10
C21H30N2O3	train	13
C21H30N2O4	train	24
C21H30N2O4S	train	18
C21H30N2O6	train	21
C21H30N4O	train	21
C21H30N4O2S	train	8
C21H30N4O3S	train	8
C21H30N4O4S2	train	9
C21H30N4O5S	train	28
C21H30N4OS	train	5
C21H30N6O	train	16
C21H30N6O2	train	61
C21H30N6O3S	train	16
C21H30N6O8	train	21
C21H30NO4+	train	8
C21H30O10	train	10
C21H30O11	train	16
C21H30O12	train	49
C21H30O13	train	29
C21H30O14	train	23
C21H30O2	train	10
C21H30O3	train	22
C21H30O4	train	82
C21H30O5	train	29
C21H30O6	train	13
C21H30O9	train	19
C21H31N3O	train	8
C21H31N3O2	train	38
C21H31N3O3	train	34
C21H31N3O4	train	68
C21H31N3O5	train	29
C21H31N5O2	train	42
C21H31N5O3S	train	5
C21H31N7O	train	8

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