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
C26H32N4O4	train	24
C26H32N4O6	train	13
C26H32N4O6S2	train	13
C26H32N6O	train	30
C26H32N6O3	train	21
C26H32O12	train	69
C26H32O15	train	18
C26H32O9	train	47
C26H33FN4O3S	train	8
C26H33FN4O5S	train	15
C26H33N3O3	train	8
C26H33N3O4S	train	10
C26H33N3O6	train	24
C26H33N5O2	train	56
C26H33N5O3	train	10
C26H33N5O3S	train	16
C26H33NO2	train	20
C26H33NO6	train	15
C26H34ClN3O4	train	21
C26H34ClN6O2P	train	8
C26H34FN3O	train	8
C26H34FNO5	train	29
C26H34N2O2	train	8
C26H34N4O2	train	25
C26H34N6O13	train	13
C26H34N6O6S	train	25
C26H34N8O	train	4
C26H34O10	train	13
C26H34O11	train	96
C26H34O13	train	24
C26H34O14	train	16
C26H34O6	train	37
C26H34O8	train	101
C26H34O9	train	44
C26H35F3O6	train	23
C26H35FN4O2S	train	8
C26H35N3O3	train	18
C26H35N3O5	train	5
C26H35N5O	train	5
C26H35N5O3S	train	15
C26H35N5O4	train	19
C26H35N5O6	train	33
C26H35N7O5	train	10
C26H36ClN7O	train	10
C26H36FN5O3	train	17
C26H36N2O4	train	8
C26H36N6O	train	22
C26H36N6O2	train	18
C26H36N6O3	train	5
C26H36N6O4	train	37
C26H36O11	train	43
C26H36O6	train	10
C26H36O8	train	13
C26H37N5O	train	10
C26H37N5O2	train	20
C26H37N5O5S	train	31
C26H37N5O8	train	10
C26H37NO3	train	40
C26H37NO4S	train	10
C26H38N2O9	train	8
C26H38N6O2	train	8
C26H38N6O3	train	43
C26H38N8O3	train	5
C26H38O6	train	10
C26H38O8	train	50
C26H39NO2	train	5
C26H39NO6S	train	13
C26H40N4O8	train	5
C26H40O10	train	31
C26H40O12	train	41
C26H40O8	train	39
C26H41ClN4O5	train	34
C26H41NO2	train	8
C26H42N4O5	train	10
C26H42N4O5S2	train	15
C26H42O11	train	21
C26H42O6	train	5
C26H43N7O2	train	5
C26H43NO2	train	8
C26H43NO4	train	22
C26H43NO5	train	101
C26H44O4	train	23
C26H44O7	train	8
C26H44O8	train	31
C26H45N3O10	train	25
C26H45NO2	train	5
C26H45NO5S	train	24
C26H45NO6S	train	253
C26H45NO7S	train	50
C26H46N6O9	train	16
C26H50N4O6	train	8
C26H50O12	train	30
C26H53NO7P+	train	8
C26H55NO7P+	train	10
C26H56N10	train	10
C27H18F4N4O3S	train	13
C27H19ClN2O3	train	10
C27H19F3N8O	train	11
C27H20ClFN4O4	train	19
C27H20F6N2O2	train	5

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