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
C28H31FN4O	train	33
C28H31N2O3+	train	7
C28H31N3O4	train	13
C28H31N3O6	train	42
C28H31N3O8S	train	13
C28H31N5O	train	5
C28H31N5O3	train	4
C28H31N5O8	train	20
C28H31N7	train	9
C28H31NO5	train	13
C28H32BrF3N2O	train	8
C28H32Cl2N4O6S2	train	18
C28H32ClN7O	train	8
C28H32F2N2O	train	8
C28H32N4O3	train	13
C28H32N4O3S	train	10
C28H32N4O4	train	33
C28H32N6O3	train	5
C28H32N8O6	train	10
C28H32O13	train	25
C28H32O14	train	81
C28H32O15	train	141
C28H32O17	train	10
C28H32O8	train	10
C28H33ClN2	train	13
C28H33F2N7O2S	train	12
C28H33N3O2	train	21
C28H33N3O3	train	13
C28H33N3O3S	train	19
C28H33N5O2	train	10
C28H33N5O3	train	14
C28H33N5OS	train	8
C28H33N7O2S	train	15
C28H33N7O3	train	32
C28H33N7O7	train	19
C28H34FN3O5	train	19
C28H34N2O	train	8
C28H34N2O11	train	18
C28H34N4O	train	5
C28H34N4O2	train	8
C28H34N4O4	train	13
C28H34O10	train	13
C28H34O13	train	13
C28H34O14	train	63
C28H34O15	train	121
C28H34O8	train	38
C28H34O9	train	7
C28H35FN4O	train	5
C28H35FO7	train	35
C28H35N3O4	train	33
C28H35N3O5	train	5
C28H35N3O7	train	34
C28H35N5O4	train	11
C28H35NO3	train	19
C28H35NO8	train	13
C28H36F2N2O2	train	8
C28H36N2O4	train	8
C28H36N4O	train	8
C28H36N4O2S	train	11
C28H36N4O6S2	train	10
C28H36N8	train	5
C28H36O10	train	25
C28H36O11	train	16
C28H36O13	train	47
C28H36O5	train	16
C28H36O6	train	23
C28H36O8	train	58
C28H36O9	train	8
C28H37ClF3N3O3	train	10
C28H37ClN2O8	train	13
C28H37ClO7	train	48
C28H37FN6O5S	train	13
C28H37FO7	train	33
C28H37N3O3	train	29
C28H37N3O3S3	train	13
C28H37N3O5	train	16
C28H37N5O7	train	13
C28H37NO7	train	13
C28H37NO8	train	49
C28H37NO9	train	16
C28H38F3N5O2	train	8
C28H38N2O7	train	13
C28H38N2O7S	train	21
C28H38N4O3	train	5
C28H38N6	train	6
C28H38N6O2	train	8
C28H38N6O6	train	5
C28H38N8O5	train	16
C28H38O10	train	20
C28H38O13	train	36
C28H38O19	train	5
C28H38O6	train	37
C28H38O7	train	13
C28H38O8	train	5
C28H38O9	train	8
C28H39ClO6	train	10
C28H39N3O2	train	8
C28H39N3O3	train	33
C28H39N3OSn	train	5
C28H39N7O3	train	5

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