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
C18H17ClN2O3S	train	19
C18H17ClN2O4S	train	10
C18H17ClN2O4S2	train	1
C18H17ClN2OS	train	18
C18H17ClN4O	train	67
C18H17ClN4O2	train	67
C18H17ClN4O2S	train	40
C18H17ClN4O3	train	17
C18H17ClN4O4S	train	15
C18H17ClN4O4S2	train	10
C18H17ClN4OS	train	5
C18H17ClN4S	train	8
C18H17F2N3	train	8
C18H17F2N3O3	train	23
C18H17F2N3O5S2	train	8
C18H17F2N5O2	train	5
C18H17F2N5O4	train	16
C18H17F2NO2	train	22
C18H17F2NO3	train	5
C18H17F2NO4	train	20
C18H17F2NO4S	train	8
C18H17F3N2O2	train	13
C18H17F3N2O3	train	8
C18H17F3N2O3S2	train	21
C18H17F3N2O4S	train	29
C18H17F3N2O4S2	train	14
C18H17F3N2O5S	train	6
C18H17F3N4O	train	8
C18H17F3N4OS	train	65
C18H17F4N3O3	train	59
C18H17FN2O	train	5
C18H17FN2O3	train	54
C18H17FN2O3S2	train	13
C18H17FN2O4	train	26
C18H17FN2OS	train	26
C18H17FN4O	train	133
C18H17FN4O2	train	114
C18H17FN4O4	train	5
C18H17IN2O2	train	5
C18H17N3O	train	50
C18H17N3O2	train	330
C18H17N3O2S	train	234
C18H17N3O3	train	165
C18H17N3O3S	train	79
C18H17N3O4	train	137
C18H17N3O4S	train	28
C18H17N3O6S	train	10
C18H17N3OS	train	102
C18H17N3OS2	train	13
C18H17N3S	train	8
C18H17N5O2	train	73
C18H17N5O2S2	train	19
C18H17N5O3	train	51
C18H17N5O3S	train	30
C18H17N5O3S2	train	16
C18H17N5S	train	61
C18H17N7	train	5
C18H17N7O	train	15
C18H17N7O4	train	18
C18H17NO3	train	21
C18H17NO3S	train	90
C18H17NO4	train	79
C18H17NO4S	train	13
C18H17NO5	train	170
C18H17NO6	train	34
C18H17NOS2	train	5
C18H17NS	train	21
C18H18BrClFN3O	train	5
C18H18BrClN2O2	train	5
C18H18BrFN2O3	train	5
C18H18BrN5O	train	5
C18H18BrNO2	train	8
C18H18Cl2N2O2	train	21
C18H18Cl2N2O4S	train	19
C18H18Cl2N2O5S	train	23
C18H18ClF5N6O	train	29
C18H18ClIN6O4	train	23
C18H18ClN3	train	6
C18H18ClN3O2	train	206
C18H18ClN3O3	train	8
C18H18ClN3O4	train	15
C18H18ClN5O2	train	18
C18H18ClN5O3	train	25
C18H18ClNO2	train	62
C18H18ClNO2S	train	8
C18H18ClNO3	train	50
C18H18ClNO4	train	8
C18H18ClNO4S	train	8
C18H18ClNO5	train	8
C18H18ClNOS	train	13
C18H18ClNS	train	33
C18H18F2N2O	train	8
C18H18F2N2O2	train	19
C18H18F2N2O3S	train	23
C18H18F2N2O4	train	39
C18H18F2N4O	train	23
C18H18F2N4O3S	train	8
C18H18F2N4O4S	train	10
C18H18F3N3O	train	8
C18H18F3N3O2S	train	26

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