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
C16H25N3O5S	train	13
C16H25N3OS	train	8
C16H25N3OS2	train	8
C16H25N5	train	5
C16H25N5O	train	37
C16H25N5O2	train	104
C16H25N5O3	train	8
C16H25N5O4	train	11
C16H25N5O4S	train	19
C16H25N5OS	train	23
C16H25N7O	train	18
C16H25NO	train	5
C16H25NO2	train	49
C16H25NO3	train	21
C16H25NO4	train	16
C16H25NO5S	train	9
C16H26F2N4O	train	16
C16H26N2O2	train	16
C16H26N2O2S	train	8
C16H26N2O2S2	train	8
C16H26N2O3	train	32
C16H26N2O3S	train	44
C16H26N2O3S2	train	28
C16H26N2O4	train	8
C16H26N2O4S	train	8
C16H26N2O5S	train	45
C16H26N4O	train	29
C16H26N4O2S	train	63
C16H26N4O3	train	58
C16H26N6O	train	8
C16H26N6O2	train	13
C16H26NO4S+	train	16
C16H26O4	train	27
C16H26O5	train	23
C16H26O7	train	18
C16H26O8	train	13
C16H26O9	train	10
C16H27F2N3O	train	8
C16H27F3N4O2	train	13
C16H27N2O+	train	8
C16H27N3O	train	8
C16H27N3O2	train	18
C16H27N3O3	train	15
C16H27N3O3S2	train	10
C16H27N3O4	train	21
C16H27N3OS2	train	8
C16H27N5O	train	84
C16H27N5O2	train	18
C16H27N5O3S	train	5
C16H27N5O4S	train	9
C16H27N7	train	5
C16H27NO10	train	9
C16H27NO2	train	8
C16H27NO3	train	12
C16H27NO3S	train	24
C16H27NO6	train	15
C16H28N2O2S	train	47
C16H28N2O3	train	10
C16H28N2O4	train	43
C16H28N2O4S	train	34
C16H28N2O5	train	39
C16H28N4	train	8
C16H28N4O3	train	29
C16H28N4O3S	train	15
C16H28N4O4S	train	22
C16H28N4O6	train	5
C16H28N4OS	train	16
C16H28N8O	train	24
C16H28O12	train	18
C16H28O6	train	20
C16H28O7	train	62
C16H28O9	train	8
C16H29N3O4	train	29
C16H29N5O	train	5
C16H29N5O3S	train	31
C16H30N2O3	train	38
C16H30N4O2S2	train	7
C16H30N4O4S	train	23
C16H30O4	train	4
C16H30O5	train	5
C16H31N3O2	train	23
C16H31NO2	train	21
C16H32O4	train	5
C16H32O5	train	19
C16H8Br2F6N6O	train	10
C16H8ClF2NO3	train	10
C16H8ClFN4	train	5
C16H8F5NO4S	train	15
C16H8N2O3	train	5
C16H9BrF6N6O	train	13
C16H9BrN2O2	train	6
C16H9BrN2O3	train	5
C16H9Cl2NO3	train	18
C16H9ClFN3O2	train	8
C16H9ClN2O	train	7
C16H9ClN2O3	train	8
C16H9ClN6O	train	16
C16H9ClN6S2	train	5
C16H9ClO4	train	6
C16H9F3N4O	train	11

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