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
C16H18O3	train	9
C16H18O5	train	71
C16H18O6	train	20
C16H18O8	train	25
C16H18O9	train	92
C16H19BrN2	train	21
C16H19BrN2O	train	26
C16H19BrN2O2S2	train	8
C16H19BrN4	train	23
C16H19BrN4O	train	1
C16H19BrN6O2S2	train	10
C16H19Cl2N3O	train	8
C16H19Cl2N3O2	train	13
C16H19Cl2N3O4S	train	8
C16H19Cl2N5	train	15
C16H19Cl2NO3	train	5
C16H19ClF2N2O2	train	18
C16H19ClF2N4O2	train	25
C16H19ClFNOS	train	8
C16H19ClN2O	train	26
C16H19ClN2O2	train	53
C16H19ClN2O2S	train	58
C16H19ClN2O2S2	train	17
C16H19ClN2O3S	train	5
C16H19ClN2O4	train	48
C16H19ClN4	train	30
C16H19ClN4O	train	112
C16H19ClN4O2	train	80
C16H19ClN4OS	train	25
C16H19ClN6	train	20
C16H19ClN6O	train	41
C16H19F2N3O	train	26
C16H19F2N3O2	train	17
C16H19F2N3O2S2	train	8
C16H19F2N3OS	train	15
C16H19F3N2O	train	8
C16H19F3N2O2	train	28
C16H19F3N2O3	train	55
C16H19F3N2O4S	train	23
C16H19F3N4O	train	29
C16H19F3N4O2	train	33
C16H19F3N4O3	train	16
C16H19FN2O3	train	20
C16H19FN2O4	train	8
C16H19FN4O	train	75
C16H19FN4O3	train	5
C16H19FN4OS	train	34
C16H19FN4S	train	8
C16H19FN6	train	5
C16H19FN6O	train	21
C16H19FN6O2	train	12
C16H19IN4O2	train	8
C16H19N3O	train	118
C16H19N3O2	train	128
C16H19N3O2S	train	399
C16H19N3O3	train	462
C16H19N3O3S	train	288
C16H19N3O3S2	train	16
C16H19N3O4	train	195
C16H19N3O4S	train	217
C16H19N3O4S2	train	28
C16H19N3O5	train	80
C16H19N3O5S	train	78
C16H19N3OS	train	146
C16H19N5	train	32
C16H19N5O	train	77
C16H19N5O2	train	259
C16H19N5O2S	train	98
C16H19N5O3	train	79
C16H19N5O3S2	train	8
C16H19N5O4	train	36
C16H19N5O4S	train	7
C16H19N5O6	train	13
C16H19N5OS	train	76
C16H19N5S	train	70
C16H19N5S2	train	8
C16H19N7	train	102
C16H19N7O2	train	19
C16H19N7O3	train	5
C16H19NO2S	train	8
C16H19NO3	train	28
C16H19NO3S	train	117
C16H19NO3S2	train	54
C16H19NO4	train	72
C16H19NO4S	train	8
C16H19NO5	train	81
C16H19NO5S	train	41
C16H19NOS2	train	14
C16H20BrN3O	train	8
C16H20BrN3O2	train	5
C16H20BrN5O	train	10
C16H20BrNO2	train	25
C16H20BrNOS	train	8
C16H20Cl2N2O2	train	21
C16H20ClF3N2O3S	train	21
C16H20ClFN2O2	train	29
C16H20ClFN2O3	train	5
C16H20ClN3	train	16
C16H20ClN3O	train	41
C16H20ClN3O2	train	90

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