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
C16H20ClN3O3	train	31
C16H20ClN3O3S2	train	18
C16H20ClN3OS	train	8
C16H20ClN5	train	24
C16H20ClN5O	train	32
C16H20ClNO3	train	32
C16H20ClNO5	train	13
C16H20ClNOS	train	13
C16H20F2N2O2	train	31
C16H20F2N2O3	train	9
C16H20F2N2O3S	train	23
C16H20F3N3	train	16
C16H20F3N3O2	train	42
C16H20F3N3O3	train	66
C16H20F3N3O3S	train	10
C16H20F3N3OS	train	37
C16H20F3N5	train	15
C16H20F3N5O	train	8
C16H20F3N5O3S	train	16
C16H20F3N5O4S	train	18
C16H20FN3O	train	16
C16H20FN3O2	train	96
C16H20FN3O2S	train	24
C16H20FN3O3S	train	10
C16H20FN3O4	train	29
C16H20FN5	train	17
C16H20FN5O	train	23
C16H20FN5O2	train	16
C16H20FN5O2S	train	8
C16H20FN5O3S	train	13
C16H20FNO3	train	8
C16H20FNO4	train	26
C16H20N2	train	43
C16H20N2O	train	16
C16H20N2O2	train	31
C16H20N2O2S	train	214
C16H20N2O2S2	train	13
C16H20N2O3	train	63
C16H20N2O3S	train	239
C16H20N2O3S2	train	9
C16H20N2O4	train	154
C16H20N2O4S	train	99
C16H20N2O5	train	122
C16H20N2O5S	train	31
C16H20N2O6S	train	15
C16H20N2OS2	train	21
C16H20N4	train	23
C16H20N4O	train	131
C16H20N4O2S	train	195
C16H20N4O2S2	train	13
C16H20N4O3	train	265
C16H20N4O3S	train	298
C16H20N4O3S2	train	13
C16H20N4O4	train	73
C16H20N4OS2	train	13
C16H20N4S	train	60
C16H20N4S2	train	16
C16H20N6	train	16
C16H20N6O2	train	76
C16H20N6O3	train	49
C16H20N6O4S	train	21
C16H20N6O5	train	20
C16H20N6S	train	7
C16H20N8	train	34
C16H20N8OS	train	13
C16H20NO+	train	5
C16H20O5	train	41
C16H20O6	train	64
C16H20O8	train	5
C16H20O9	train	31
C16H21BrN2	train	5
C16H21BrN2O	train	5
C16H21BrN2O2	train	8
C16H21BrN4O	train	8
C16H21BrN4O2S	train	15
C16H21Cl2N3O2	train	33
C16H21Cl2NO	train	13
C16H21Cl2NO2	train	10
C16H21ClFN5OS	train	5
C16H21ClN2O2	train	5
C16H21ClN2O2S	train	5
C16H21ClN2O3	train	15
C16H21ClN2O4	train	15
C16H21ClN2O5S	train	16
C16H21ClN2OS	train	18
C16H21ClN4O	train	35
C16H21ClN4O2	train	21
C16H21ClN4OS	train	5
C16H21F2N3O2	train	34
C16H21F2N5O	train	8
C16H21F2N5O3S2	train	13
C16H21F2NO3	train	5
C16H21F3N2O	train	13
C16H21F3N2O3	train	23
C16H21F3N4O	train	34
C16H21F3N4O2	train	26
C16H21F3N4O3S	train	5
C16H21F3N6	train	8
C16H21F4NO3	train	8
C16H21FN2O2	train	13

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