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
C30H38O13	train	13
C30H38O15	train	42
C30H38O16	train	18
C30H38O17	train	38
C30H38O7	train	33
C30H40ClN7O3S	train	5
C30H40O4	train	8
C30H40O7	train	17
C30H40O8	train	20
C30H41FN4O12	train	6
C30H41FO7	train	28
C30H41NO3	train	10
C30H42N2O9	train	14
C30H42N8O3	train	32
C30H42O10	train	18
C30H42O7	train	67
C30H42O8	train	35
C30H42O9	train	13
C30H43ClN5O8+	train	5
C30H44N2O14	train	29
C30H44O3	train	5
C30H44O5	train	24
C30H44O8	train	23
C30H44O9	train	27
C30H45ClO6	train	4
C30H45N9O8	train	5
C30H46NO7P	train	51
C30H46O16	train	13
C30H46O3	train	16
C30H46O4	train	37
C30H46O6	train	21
C30H46O7	train	31
C30H47N5O2	train	7
C30H47NO4S	train	31
C30H48N12O9	train	5
C30H48N8O8	train	14
C30H48O2	train	7
C30H48O4	train	38
C30H48O5	train	98
C30H48O7	train	56
C30H49N5O9	train	16
C30H49N9O9	train	39
C30H50O4	train	10
C30H50O6	train	35
C30H51N5O7	train	18
C30H51N5O9	train	13
C30H52O14	train	16
C30H52O26	train	64
C30H52O4	train	43
C30H53N3O6	train	81
C30H53NO11	train	17
C30H54O14	train	34
C30H56O10	train	28
C30H59NO10	train	11
C31H20O10	train	33
C31H22N6OS	train	8
C31H23Cl6N2O+	train	5
C31H23F2N5O3	train	8
C31H24ClF6N3O2	train	18
C31H24F3N5O3	train	70
C31H24O10	train	18
C31H24O11	train	5
C31H25F2N5O7S	train	17
C31H26F2N4O6	train	9
C31H26N2O3	train	30
C31H26N4O3	train	17
C31H27F2N5O3S2	train	18
C31H27F2N7O3	train	5
C31H27NO4	train	9
C31H28ClN7O2	train	40
C31H28N6O2	train	9
C31H28O14	train	16
C31H29Cl2F2N3O4	train	13
C31H29ClN6O3S	train	12
C31H29F2N5O3	train	38
C31H29FN4O5	train	35
C31H29N5O3S2	train	10
C31H29N5O6S	train	4
C31H29N5O7	train	6
C31H30Br2N4O2	train	10
C31H30Cl2FNO3	train	8
C31H30FN5O4	train	18
C31H30N2O6	train	18
C31H30N4O	train	8
C31H30N6O6S4	train	10
C31H30N8O	train	9
C31H30O16	train	21
C31H31Cl2FN4O4	train	23
C31H31ClFN7O2	train	10
C31H31FN6O5	train	17
C31H32F2N4O8	train	20
C31H32FN7O3	train	14
C31H32N6O2	train	8
C31H32O15	train	21
C31H32O16	train	18
C31H33ClN2O3	train	8
C31H33F3N2O5S	train	18
C31H33FN6O3	train	28
C31H33N3O5	train	10
C31H33N3O6S	train	33

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