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
C36H44N8O9	train	21
C36H46N8O3	train	5
C36H46O14	train	8
C36H47N5O4	train	43
C36H48N2O9	train	18
C36H48O20	train	47
C36H49NO12	train	16
C36H50N2O7	train	18
C36H51Cl2N3O4	train	5
C36H52O13	train	4
C36H52O15	train	10
C36H54O10	train	21
C36H54O12	train	34
C36H54O13	train	13
C36H54O14	train	26
C36H55N5O7	train	8
C36H56O10	train	12
C36H56O11	train	54
C36H56O13	train	7
C36H56O14	train	29
C36H56O9	train	44
C36H58O10	train	63
C36H58O11	train	95
C36H58O12	train	38
C36H58O8	train	62
C36H58O9	train	46
C36H59N7O2	train	4
C36H59NO6	train	19
C36H60O10	train	7
C36H60O11	train	13
C36H60O30	train	43
C36H60O7	train	5
C36H61NO16	train	10
C36H62N4	train	5
C36H62O10	train	21
C36H62O31	train	31
C36H62O8	train	10
C36H62O9	train	63
C36H63N11O8	train	17
C36H63N3O9	train	21
C36H65N13O9S	train	4
C36H68O15	train	28
C37H29N3O9S3	train	1
C37H32O16	train	41
C37H32O24	train	2
C37H34O18	train	16
C37H37N2O10S3+	train	4
C37H41N2O6+	train	8
C37H41N9O3S	train	19
C37H41NO17	train	21
C37H42F2N8O4	train	12
C37H42FN7O10	train	10
C37H42N12O6	train	9
C37H42O13	train	12
C37H44ClNO6	train	17
C37H44O16	train	21
C37H46FN5O2	train	4
C37H46O12	train	8
C37H46O14	train	16
C37H46O15	train	23
C37H48N4O5	train	34
C37H48N4O8S2	train	53
C37H48N6O5S2	train	32
C37H48O21	train	10
C37H49N7O9S	train	27
C37H50N2O10	train	8
C37H50O21	train	10
C37H50O9	train	5
C37H53NO8	train	23
C37H56O10	train	31
C37H58O10	train	22
C37H61N7O2	train	5
C37H62N10O16	train	8
C37H67NO13	train	43
C38H34O16	train	15
C38H34O19	train	5
C38H35N5O6S2	train	11
C38H36N6O7	train	7
C38H37F3N6O3	train	15
C38H38N4O6	train	22
C38H38N6O3S	train	13
C38H38O16	train	9
C38H40N10	train	10
C38H40N2O10	train	12
C38H40O18	train	16
C38H41N5O9	train	26
C38H42N2O6	train	24
C38H42O14	train	18
C38H42O9	train	13
C38H43N3O4S	train	36
C38H44ClN5O3	train	9
C38H44N2O6	train	10
C38H46F4N6O9S	train	34
C38H46O16	train	13
C38H46O8	train	20
C38H47ClN4O4	train	17
C38H47N5O7S2	train	25
C38H48O19	train	17
C38H50N6O5	train	82
C38H50N6O9S	train	95

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