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
C13H17F2N3OS	train	22
C13H17F2NO4S	train	8
C13H17F3N2O2S	train	5
C13H17F3N2OS	train	13
C13H17F3N4O	train	12
C13H17F3N4O2	train	51
C13H17FN2O2	train	13
C13H17FN2O2S2	train	5
C13H17FN2O3S	train	34
C13H17FN2O4S	train	21
C13H17FN4O2S	train	8
C13H17FN6O2S	train	5
C13H17IN2O	train	16
C13H17N3O2	train	52
C13H17N3O2S	train	16
C13H17N3O2S2	train	13
C13H17N3O2S3	train	30
C13H17N3O3	train	128
C13H17N3O3S	train	32
C13H17N3O3S2	train	58
C13H17N3O4S	train	62
C13H17N3O5S	train	30
C13H17N3OS	train	39
C13H17N3OS3	train	5
C13H17N5O	train	88
C13H17N5O2	train	60
C13H17N5O2S	train	105
C13H17N5O5S	train	15
C13H17N5O6	train	13
C13H17N5OS	train	27
C13H17N7O2	train	5
C13H17NO	train	13
C13H17NO2S	train	8
C13H17NO3	train	71
C13H17NO3S	train	56
C13H17NO4	train	172
C13H17NO4S	train	251
C13H17NO5	train	10
C13H17NO5S	train	42
C13H17NO5S2	train	5
C13H17NO6S	train	5
C13H17NO8	train	5
C13H18Br2N2O	train	17
C13H18BrN3O3	train	5
C13H18BrN3OS	train	8
C13H18BrN5O	train	13
C13H18BrN5O2S	train	8
C13H18Cl2N2	train	8
C13H18ClN3O	train	5
C13H18ClN3O2S	train	17
C13H18ClN3O3	train	8
C13H18ClN3O4S	train	12
C13H18ClN7O7S	train	13
C13H18ClNO2	train	41
C13H18ClNO3	train	18
C13H18ClNO3S	train	5
C13H18ClNO4S	train	20
C13H18ClNO5S	train	8
C13H18F2N2O2	train	8
C13H18F2N2O3S	train	28
C13H18F2N4O2	train	8
C13H18F2N4O2S	train	8
C13H18F2N4O3	train	13
C13H18F2N4OS	train	25
C13H18F3N3	train	8
C13H18F3N3O2	train	21
C13H18F3N3O2S	train	8
C13H18F3N3O3	train	7
C13H18F3N3O3S	train	16
C13H18F3N3OS	train	26
C13H18F3N5O	train	13
C13H18F3NO3	train	21
C13H18FNO4S	train	26
C13H18IN3	train	8
C13H18IN5O	train	16
C13H18N2O	train	28
C13H18N2O2	train	45
C13H18N2O2S	train	5
C13H18N2O3	train	118
C13H18N2O3S	train	31
C13H18N2O4	train	49
C13H18N2O4S	train	79
C13H18N2O5S	train	83
C13H18N2O5S2	train	22
C13H18N3OS+	train	5
C13H18N4O2	train	106
C13H18N4O2S	train	52
C13H18N4O2S2	train	23
C13H18N4O3	train	107
C13H18N4O4	train	15
C13H18N4OS	train	32
C13H18N4OS2	train	8
C13H18N6	train	7
C13H18N6O	train	29
C13H18N6O2	train	8
C13H18N6O3S	train	26
C13H18N6OS	train	16
C13H18N6S	train	5
C13H18N6S2	train	24
C13H18O3	train	5

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