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
C16H9F4N5O	train	13
C16H9N3O3S	train	8
C16H9N5OS	train	5
C16H9NO7	train	5
C17H10BrFN4O	train	9
C17H10BrN5O3	train	5
C17H10ClFN6	train	9
C17H10F2N4O	train	8
C17H10F3N3	train	5
C17H10F3N3O2	train	6
C17H10F3N3O2S	train	16
C17H10F3N5O3S	train	5
C17H10F5NO4S	train	39
C17H10F6N4O2	train	17
C17H10F9NO2	train	13
C17H10FN3O3	train	16
C17H10FN5S	train	5
C17H10N2O2S	train	8
C17H10N4O2S	train	20
C17H10N4OS	train	5
C17H10O9	train	13
C17H11Br2NO2	train	5
C17H11BrCl2N2O2	train	12
C17H11BrClNO3S2	train	5
C17H11BrFN3O2	train	25
C17H11BrFN3O4	train	8
C17H11BrFN5O	train	5
C17H11BrFN5O2	train	8
C17H11BrN2O2S	train	5
C17H11BrN2O3	train	10
C17H11BrO2	train	6
C17H11BrO4	train	5
C17H11Cl2FN4O	train	18
C17H11Cl2N3O	train	32
C17H11ClF2N2O	train	6
C17H11ClF2N4O2S	train	5
C17H11ClF3N3	train	5
C17H11ClF3N5O3	train	20
C17H11ClN2O3S	train	8
C17H11ClN2OS	train	21
C17H11ClN4O	train	22
C17H11ClN4OS	train	28
C17H11F2N3O	train	34
C17H11F2N5O	train	13
C17H11F3N2O4S	train	8
C17H11F3N4OS	train	5
C17H11F3O3	train	11
C17H11F6N3	train	16
C17H11F6N5O2	train	16
C17H11N3O3	train	48
C17H11N3O4	train	5
C17H11N3O6S	train	5
C17H11N5	train	22
C17H11N5O2	train	5
C17H11N5OS	train	5
C17H11N5S	train	15
C17H11N5S2	train	5
C17H11N7OS2	train	10
C17H11NO3S	train	5
C17H12Br2O3	train	16
C17H12BrClN2O3	train	5
C17H12BrF3N2O2	train	10
C17H12BrFN2O3S	train	10
C17H12BrNO	train	5
C17H12Cl2F2N4OS	train	10
C17H12Cl2N2O2	train	33
C17H12Cl2N2O3	train	10
C17H12Cl2N4O	train	13
C17H12Cl2N4OS	train	29
C17H12Cl2N6O4	train	9
C17H12Cl3N3O	train	5
C17H12Cl3N5O2	train	37
C17H12ClFN6O2S	train	13
C17H12ClN3O2	train	16
C17H12ClN3O3	train	19
C17H12ClN5O	train	13
C17H12ClN5O2	train	10
C17H12ClN5OS2	train	18
C17H12ClN5S	train	5
C17H12ClNO2	train	21
C17H12ClNO3	train	19
C17H12ClNO4	train	23
C17H12ClNO4S	train	16
C17H12F2N2O2	train	13
C17H12F2N2O3	train	10
C17H12F2N4O2	train	18
C17H12F2N4O3	train	10
C17H12F3N3	train	13
C17H12F3N3O2	train	16
C17H12F3N7	train	13
C17H12F3NO4S	train	18
C17H12F9NO3S	train	18
C17H12FN3O	train	4
C17H12FN3O5	train	10
C17H12FN5	train	5
C17H12FN5O	train	9
C17H12FN5S	train	8
C17H12FNO3S2	train	13
C17H12INO	train	23
C17H12N2O	train	8

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