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
C17H28N4O4	train	8
C17H28N6	train	8
C17H28N6O	train	30
C17H28N6O2S2	train	8
C17H28O12	train	12
C17H28O3	train	3
C17H28O6	train	15
C17H29N3O	train	8
C17H29N3O2	train	32
C17H29N3O2S	train	8
C17H29N3O3	train	24
C17H29N3O4	train	16
C17H29N3O4S	train	21
C17H29N3O4S2	train	5
C17H29N5O	train	72
C17H29N5O2	train	24
C17H29N5O3	train	21
C17H29NO10	train	8
C17H29NO3	train	14
C17H29NO4S	train	13
C17H30N2O2	train	8
C17H30N2O3	train	39
C17H30N2O3S	train	8
C17H30N2O4S	train	29
C17H30N4O2	train	5
C17H30O10	train	10
C17H30O12	train	31
C17H30O7	train	5
C17H31N3O	train	8
C17H31N3O2	train	8
C17H31N3O4	train	10
C17H31N3OS	train	8
C17H32N2O2	train	8
C17H32N2O3S	train	44
C17H32N4O2	train	5
C17H33N3O2	train	8
C17H33N3O2S	train	5
C17H33N3O3S	train	32
C17H33N3S	train	5
C17H33NO3	train	16
C17H34N4O10	train	20
C17H34N4O4S2	train	5
C17H35NO2	train	5
C17H35NO3Si	train	10
C17H38N+	train	6
C17H8Cl3N3O2	train	8
C17H9Cl2F3N2O2	train	8
C17H9Cl2N3O2	train	8
C17H9Cl3N4O2	train	13
C17H9ClF8N2O4	train	13
C17H9F7N4O	train	17
C18H10Cl2N4OS	train	13
C18H10F4N4O4S	train	13
C18H10F6N4S	train	21
C18H11BrClFN4O2	train	10
C18H11BrF2N4O	train	1
C18H11BrN2O2	train	13
C18H11BrN4O5	train	4
C18H11Cl2N3O3S3	train	13
C18H11Cl2NO4	train	5
C18H11ClN2O	train	16
C18H11F6N3O	train	8
C18H11F6NO4	train	5
C18H11FO	train	2
C18H11N3O2S	train	12
C18H11N5S	train	8
C18H11NO3S	train	10
C18H11NO4	train	11
C18H12BrN3O3	train	2
C18H12Cl2FN5O3S2	train	10
C18H12ClF2N3O3	train	15
C18H12ClF2N5O3S	train	13
C18H12ClF3N4OS	train	5
C18H12ClFO5	train	8
C18H12ClN3	train	13
C18H12ClN3O	train	5
C18H12ClN3O2	train	25
C18H12ClN3O2S	train	5
C18H12ClN5O	train	19
C18H12F2N4OS	train	10
C18H12F3N5O	train	5
C18H12F5N3O2	train	33
C18H12N2O2	train	15
C18H12N2O3S2	train	10
C18H12N2O4	train	19
C18H12N2O4S	train	10
C18H12N2OS	train	40
C18H12N4O	train	14
C18H12N4O2	train	16
C18H12N4O3	train	8
C18H12N4S	train	5
C18H12N5O6	train	8
C18H12N6	train	22
C18H12N6O2	train	4
C18H12N6OS	train	8
C18H12O3	train	5
C18H13BrFN3O3	train	10
C18H13BrN2O2	train	5
C18H13BrN4O	train	30
C18H13BrN4O3S	train	13

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