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
C19H31NO6S	train	5
C19H32N2O	train	23
C19H32N2O5	train	29
C19H32N4O	train	8
C19H32N4O2	train	8
C19H32N4O3	train	8
C19H32N4O3S	train	10
C19H32N6O3	train	18
C19H32N8O5	train	10
C19H32O6	train	24
C19H32O7	train	36
C19H32O8	train	39
C19H33BrN2O	train	5
C19H33N3O5	train	9
C19H33N5O	train	8
C19H33N5O2S	train	22
C19H33N7O	train	13
C19H33NO2	train	29
C19H34N2O4S	train	14
C19H34N4O2	train	8
C19H34O10	train	21
C19H34O7	train	5
C19H34O8	train	21
C19H34O9	train	29
C19H35N	train	8
C19H35N3O	train	8
C19H35N3O2	train	8
C19H35N3O5	train	21
C19H35NO2	train	16
C19H36N2O3	train	17
C19H36N4O3	train	13
C19H36O10	train	13
C19H36O11	train	16
C19H36O5	train	19
C19H36O8	train	5
C19H37N5O7	train	15
C19H38N2O	train	5
C19H38N2O3	train	8
C19H38NO4+	train	16
C19H38O2	train	10
C19H39NO	train	5
C19H9Cl2F2N3OS	train	9
C20H11Cl2NO4	train	5
C20H11ClFNO3	train	13
C20H11IO5	train	8
C20H11N5O3S	train	16
C20H11N5OS	train	10
C20H12Cl2N2O4S	train	5
C20H12FN5OS	train	10
C20H12N2O3	train	5
C20H12N2O4	train	49
C20H12N2OS4	train	3
C20H12O4	train	10
C20H12O5	train	42
C20H12O7	train	13
C20H13Cl2F2N3O5S	train	16
C20H13ClF2N4O4S	train	13
C20H13ClF3N3O3S	train	4
C20H13ClFN3O2S	train	14
C20H13ClN2O2S	train	5
C20H13F2N3	train	11
C20H13F3N4O3	train	21
C20H13F6N3O2S	train	10
C20H13F6NO4	train	5
C20H13FN2O3S	train	13
C20H13FN4O2	train	21
C20H13FO6	train	8
C20H13N3O3	train	5
C20H13N5	train	10
C20H13N5O	train	16
C20H13NO5	train	43
C20H14BrFN4O2	train	19
C20H14BrFN6O2	train	10
C20H14BrN3O3	train	18
C20H14Cl2FN5O2S	train	17
C20H14Cl2N2O2	train	5
C20H14Cl2N2O4	train	5
C20H14Cl3F6N3O3S	train	10
C20H14ClFN4O3	train	8
C20H14ClN3	train	10
C20H14ClN3O	train	12
C20H14ClN3O2	train	11
C20H14ClNO2S	train	5
C20H14ClNO5S	train	5
C20H14F2N2O2	train	10
C20H14F2N4O	train	13
C20H14F3N3S	train	20
C20H14F3N5O2S	train	20
C20H14F3N7O	train	10
C20H14F4N4O2S	train	9
C20H14F4O5	train	8
C20H14FN3O	train	9
C20H14FNO2	train	8
C20H14INO2	train	14
C20H14N2O3S	train	5
C20H14N2O6	train	10
C20H14N4	train	5
C20H14N4O2	train	5
C20H14N4O2S	train	5
C20H14NO4+	train	12

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