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
C21H23ClN4O2S	train	13
C21H23ClN4O3	train	5
C21H23ClN4O3S	train	44
C21H23ClN6O	train	13
C21H23ClN6O2	train	15
C21H23F2N5O2	train	13
C21H23F2N5O3S	train	8
C21H23F2N7O2	train	15
C21H23F3N2O2S	train	8
C21H23F3N2O4S	train	8
C21H23F3N4O	train	19
C21H23F3N4O3	train	31
C21H23F3N6O	train	16
C21H23F3N6O2	train	21
C21H23F3O5S	train	8
C21H23FN2O4S2	train	13
C21H23FN4O2	train	8
C21H23FN4OS	train	16
C21H23FN6	train	5
C21H23FN6O	train	13
C21H23FN6O2	train	12
C21H23FN6O4	train	16
C21H23FN6O6S	train	42
C21H23IN2O2	train	6
C21H23IO6	train	5
C21H23N3	train	8
C21H23N3O	train	124
C21H23N3O2S	train	74
C21H23N3O2S2	train	8
C21H23N3O3	train	58
C21H23N3O3S	train	50
C21H23N3O3S2	train	44
C21H23N3O4	train	80
C21H23N3O4S	train	42
C21H23N3O5	train	20
C21H23N3O5S	train	45
C21H23N3O7S	train	13
C21H23N3OS	train	16
C21H23N4O7PS2	train	9
C21H23N5	train	11
C21H23N5O	train	13
C21H23N5O3S	train	93
C21H23N5O3S2	train	16
C21H23N5O4S	train	9
C21H23N5S	train	10
C21H23N7O	train	18
C21H23N7O2	train	8
C21H23N7O2S	train	37
C21H23N7O3S	train	14
C21H23N7OS	train	26
C21H23N9OS	train	8
C21H23NO	train	59
C21H23NO2	train	110
C21H23NO3	train	89
C21H23NO3S	train	29
C21H23NO4	train	5
C21H23NO4S	train	40
C21H23NO5	train	34
C21H23NO6	train	10
C21H23NO6S	train	15
C21H23NO6S2	train	5
C21H23NO8	train	5
C21H24BrN5O	train	8
C21H24BrN5O3	train	18
C21H24BrNO4S	train	5
C21H24Cl2N4O3	train	8
C21H24Cl2O4	train	4
C21H24ClFN4O3	train	50
C21H24ClN3O4	train	21
C21H24ClN3O4S	train	54
C21H24ClN5O	train	5
C21H24ClN5O2	train	25
C21H24ClN5O4	train	28
C21H24ClN7O	train	17
C21H24ClNO4	train	13
C21H24F2N2O3	train	24
C21H24F2N2O4	train	16
C21H24F2N4O3	train	21
C21H24F3N3O	train	8
C21H24F3N3O2	train	13
C21H24F3N5O2	train	29
C21H24F3N5O5S	train	23
C21H24F3N7O	train	51
C21H24F3N7O2	train	10
C21H24FN3O2	train	8
C21H24FN3O3	train	76
C21H24FN3O3S2	train	8
C21H24FN3O5S	train	18
C21H24FN5O	train	8
C21H24FN5O2	train	8
C21H24FN5O5S	train	5
C21H24FN7O5S	train	13
C21H24N2	train	16
C21H24N2O	train	23
C21H24N2O10	train	15
C21H24N2O2	train	260
C21H24N2O2S	train	13
C21H24N2O3S	train	48
C21H24N2O4	train	132
C21H24N2O4S	train	60

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