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
C20H20O4	train	92
C20H20O5	train	21
C20H20O6	train	44
C20H20O9	train	5
C20H21BrN2O2	train	8
C20H21BrN2O3	train	9
C20H21Cl2N7O	train	23
C20H21ClFN3O	train	8
C20H21ClFN3O2	train	19
C20H21ClFN3O3	train	13
C20H21ClN2O4S	train	18
C20H21ClN2O4S2	train	10
C20H21ClN2O5S	train	13
C20H21ClN4O	train	15
C20H21ClN4O2	train	22
C20H21ClN4O3S	train	5
C20H21ClN4O4	train	18
C20H21ClN6O2	train	8
C20H21ClO4	train	10
C20H21F2NO3	train	13
C20H21F3N2O5S	train	10
C20H21F3N4O	train	32
C20H21F3N4O3	train	24
C20H21F3N4O3S2	train	19
C20H21F3N8O	train	13
C20H21F3N8O3S	train	32
C20H21F4N3O3	train	29
C20H21FN2O	train	32
C20H21FN2O2	train	43
C20H21FN2O3S	train	12
C20H21FN2O4S	train	44
C20H21FN2O4S2	train	10
C20H21FN4O	train	16
C20H21FN4O2	train	73
C20H21FN4O3	train	38
C20H21FN4O3S	train	15
C20H21FN6O	train	5
C20H21FN6O2	train	5
C20H21FN6O5	train	52
C20H21N	train	21
C20H21N3	train	36
C20H21N3O2	train	221
C20H21N3O3S	train	76
C20H21N3O3S2	train	13
C20H21N3O5	train	5
C20H21N3O5S	train	15
C20H21N3O5S2	train	11
C20H21N3O7S	train	13
C20H21N3OS2	train	5
C20H21N5	train	34
C20H21N5O	train	170
C20H21N5O2	train	45
C20H21N5O2S	train	71
C20H21N5O3S	train	18
C20H21N5O3S2	train	5
C20H21N5O4	train	18
C20H21N5OS	train	21
C20H21N5S	train	5
C20H21N7O	train	26
C20H21N7O2	train	14
C20H21N7O2S	train	13
C20H21N7OS	train	13
C20H21NO2	train	34
C20H21NO2S	train	25
C20H21NO2S2	train	5
C20H21NO3	train	135
C20H21NO3S2	train	26
C20H21NO4	train	130
C20H21NO4S2	train	5
C20H21NO5	train	20
C20H21NO6	train	5
C20H22BrN3O2	train	5
C20H22BrN3O3	train	18
C20H22BrN3OS	train	8
C20H22ClF2N3O	train	5
C20H22ClFN4O2	train	8
C20H22ClN3O	train	59
C20H22ClN3O3	train	59
C20H22ClN3O3S2	train	13
C20H22ClN5O	train	21
C20H22ClN5O2	train	5
C20H22ClN5O2S	train	5
C20H22ClN5OS	train	8
C20H22ClN7OS	train	6
C20H22ClNO	train	8
C20H22ClNO2	train	42
C20H22ClNO3S	train	8
C20H22ClNO4S	train	24
C20H22F2N2O3S	train	8
C20H22F2N4O	train	8
C20H22F2N4O2S	train	13
C20H22F2N6O	train	9
C20H22F3N3O2	train	8
C20H22F3N3O2S	train	9
C20H22F3N3O3S	train	51
C20H22F3N3OS	train	19
C20H22F3N5O	train	23
C20H22F3N7OS	train	8
C20H22F4N4	train	5
C20H22F9N3O2	train	24

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