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
C22H20N2O6	train	23
C22H20N4	train	26
C22H20N4O	train	25
C22H20N4O2	train	83
C22H20N4O2S	train	24
C22H20N4O4	train	45
C22H20N4O4S	train	29
C22H20N4O4S2	train	21
C22H20N4OS	train	17
C22H20N6O2	train	8
C22H20N6O2S	train	5
C22H20N6O3	train	29
C22H20N6O4	train	10
C22H20O11	train	55
C22H20O13	train	28
C22H20O7	train	5
C22H20O8	train	10
C22H20O9	train	8
C22H21BrN2O5	train	5
C22H21Cl2IN4O	train	8
C22H21Cl2N3O3	train	5
C22H21Cl2N3O5	train	20
C22H21Cl3N4O	train	13
C22H21ClF2N2O3	train	18
C22H21ClFN3O2	train	10
C22H21ClFN3O3S	train	13
C22H21ClN2O2	train	8
C22H21ClN2O3	train	5
C22H21ClN2O3S	train	16
C22H21ClN2O4S	train	40
C22H21ClN2O5S2	train	22
C22H21ClN2O6	train	10
C22H21ClN2O8	train	39
C22H21ClN4O2	train	5
C22H21ClN4O3	train	18
C22H21ClN4O4	train	26
C22H21ClN6O2	train	16
C22H21ClN6O3	train	8
C22H21F2N3O	train	7
C22H21F2N3O2S	train	10
C22H21F2N3O3S	train	21
C22H21F2N5O3S	train	12
C22H21F3N4O	train	10
C22H21F3N6	train	13
C22H21F3N6O	train	5
C22H21F3N6O2	train	16
C22H21F4N3O4	train	13
C22H21FN2O2	train	8
C22H21FN2O4	train	23
C22H21FN4	train	5
C22H21FN4O	train	15
C22H21FN4O2	train	8
C22H21FN4O3S	train	8
C22H21FN4O4	train	13
C22H21N3O	train	5
C22H21N3O2S	train	24
C22H21N3O2S2	train	8
C22H21N3O3	train	41
C22H21N3O3S	train	23
C22H21N3O4	train	86
C22H21N3O4S	train	50
C22H21N3O5	train	38
C22H21N3O5S	train	13
C22H21N4O8S2+	train	5
C22H21N5O2	train	44
C22H21N5O2S	train	8
C22H21N5O3	train	10
C22H21N5O4	train	21
C22H21N5OS	train	21
C22H21NO2	train	53
C22H21NO3	train	38
C22H21NO3S	train	8
C22H21NO4	train	12
C22H21NO5	train	5
C22H21NO6	train	26
C22H21NO7S	train	10
C22H22BrN5O	train	10
C22H22BrNO	train	5
C22H22ClF2NO4	train	13
C22H22ClFN2O2	train	18
C22H22ClFN4O3	train	37
C22H22ClN3O2	train	27
C22H22ClN3O3S	train	26
C22H22ClN3O4S	train	35
C22H22ClN5O	train	16
C22H22ClN5O2	train	49
C22H22ClN5O2S	train	14
C22H22ClN5O3	train	10
C22H22ClN7OS2	train	16
C22H22ClNO3S	train	24
C22H22ClNO7	train	16
C22H22F2N2O2	train	10
C22H22F2N4O	train	8
C22H22F2N4O2	train	13
C22H22F3N3O3S2	train	18
C22H22F3N3O4	train	17
C22H22F3N5O2	train	18
C22H22FN3O3	train	123
C22H22FN3O3S	train	8
C22H22FN3O4S	train	13

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