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
C16H17N7O	train	49
C16H17N7O2	train	29
C16H17N7O2S	train	66
C16H17N7S	train	8
C16H17N9	train	29
C16H17NO2	train	44
C16H17NO2S	train	8
C16H17NO2S2	train	8
C16H17NO3	train	36
C16H17NO3S	train	138
C16H17NO3S2	train	41
C16H17NO4	train	41
C16H17NO4S	train	96
C16H17NO5	train	113
C16H17NO5S	train	26
C16H17NO6	train	8
C16H17NOS2	train	30
C16H17O3P	train	8
C16H18BrClN2O3	train	15
C16H18BrF3N6	train	8
C16H18BrN3O	train	24
C16H18BrN3O2	train	26
C16H18BrN3O3	train	12
C16H18BrN3O3S	train	5
C16H18BrNO2	train	5
C16H18BrNO3	train	5
C16H18BrNO4S	train	4
C16H18Cl2N2O4	train	13
C16H18Cl2N4	train	8
C16H18Cl2N4O	train	13
C16H18Cl2N4O2	train	15
C16H18ClFN2OS	train	8
C16H18ClFN4O	train	15
C16H18ClN3O	train	59
C16H18ClN3O2	train	73
C16H18ClN3O2S	train	16
C16H18ClN3O3S	train	16
C16H18ClN3O4	train	26
C16H18ClN3O4S2	train	23
C16H18ClN3OS	train	32
C16H18ClN5	train	8
C16H18ClN5O	train	61
C16H18ClN5O2	train	53
C16H18ClN5O2S3	train	13
C16H18ClN5S	train	10
C16H18ClNO2S	train	9
C16H18ClNO3	train	25
C16H18ClNO3S	train	23
C16H18ClNO5S	train	21
C16H18ClNOS	train	13
C16H18F2N2O2	train	8
C16H18F2N4O	train	88
C16H18F2N4O2	train	99
C16H18F2N4O3	train	41
C16H18F2N6O	train	30
C16H18F3N3	train	8
C16H18F3N3O	train	46
C16H18F3N3O2	train	17
C16H18F3N3O4	train	18
C16H18F3N3O4S	train	19
C16H18F3N5O	train	21
C16H18F3NO3	train	55
C16H18FN3O	train	12
C16H18FN3O2	train	88
C16H18FN3O2S	train	32
C16H18FN3O5S	train	5
C16H18FN5O3	train	8
C16H18FN7	train	28
C16H18FNO2S	train	33
C16H18FNO3S	train	23
C16H18FNOS2	train	8
C16H18FNS2	train	8
C16H18N2	train	30
C16H18N2O	train	23
C16H18N2O2	train	78
C16H18N2O2S	train	323
C16H18N2O2S2	train	16
C16H18N2O2S4	train	13
C16H18N2O3	train	32
C16H18N2O3S	train	161
C16H18N2O4S	train	179
C16H18N2O5S	train	39
C16H18N2O6	train	16
C16H18N2O7S2	train	23
C16H18N2OS	train	27
C16H18N2OS2	train	59
C16H18N4O	train	80
C16H18N4O2S	train	161
C16H18N4O2S2	train	5
C16H18N4O3	train	262
C16H18N4O3S	train	50
C16H18N4O4	train	52
C16H18N4OS2	train	8
C16H18N6	train	38
C16H18N6O2	train	118
C16H18N6O3	train	5
C16H18N8	train	10
C16H18O10	train	29
C16H18O11	train	10
C16H18O2S	train	5

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