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
C13H13ClF2N2O3	train	13
C13H13ClF3N3O2	train	8
C13H13ClF3NO3S	train	7
C13H13ClFN5OS	train	16
C13H13ClFNO3	train	114
C13H13ClN2O	train	21
C13H13ClN2O3	train	26
C13H13ClN2O3S	train	29
C13H13ClN2O3S2	train	10
C13H13ClN2O4	train	15
C13H13ClN4O	train	5
C13H13ClN4O2	train	5
C13H13ClN4O2S	train	8
C13H13ClN4O3	train	13
C13H13ClN4OS	train	21
C13H13ClO6	train	5
C13H13F2N3O	train	26
C13H13F2N3OS	train	16
C13H13F2N5S	train	39
C13H13F2N6O4P	train	32
C13H13F2NO3	train	18
C13H13F3N2O2S	train	16
C13H13F3N2O3	train	23
C13H13F3N2O3S	train	18
C13H13F3N2OS	train	15
C13H13F3N4O	train	51
C13H13F3N4O2	train	31
C13H13F3N4O2S	train	59
C13H13F3N4O4	train	5
C13H13F3N4OS	train	5
C13H13F3N6	train	25
C13H13F3N6O	train	8
C13H13F3O3	train	16
C13H13F3O4	train	8
C13H13F4N5O	train	18
C13H13F6N	train	8
C13H13FN2O2	train	28
C13H13FN2O2S2	train	13
C13H13FN2O3	train	13
C13H13FN4O	train	23
C13H13FN4O3	train	23
C13H13FN6S	train	8
C13H13FN8	train	9
C13H13N3	train	23
C13H13N3O2	train	47
C13H13N3O2S	train	8
C13H13N3O2S2	train	38
C13H13N3O3	train	101
C13H13N3O3S	train	10
C13H13N3O3S2	train	60
C13H13N3O4	train	43
C13H13N3O4S	train	26
C13H13N3O5	train	16
C13H13N3OS	train	18
C13H13N3S	train	4
C13H13N5O	train	5
C13H13N5O2	train	18
C13H13N5O2S2	train	13
C13H13N5O3	train	13
C13H13N5O3S	train	29
C13H13N7O2S	train	10
C13H13N7S2	train	8
C13H13NO2	train	29
C13H13NO3	train	65
C13H13NO4S	train	18
C13H13NO5	train	5
C13H13NO6S2	train	8
C13H14BrN3O	train	94
C13H14BrN3O2	train	55
C13H14BrN3O3	train	21
C13H14BrN3OS	train	69
C13H14BrN5O	train	18
C13H14BrN7	train	19
C13H14BrNO	train	5
C13H14BrNS2	train	8
C13H14Cl2N2O3	train	4
C13H14Cl2N4O2	train	15
C13H14Cl2N4OS	train	16
C13H14Cl2O3	train	9
C13H14Cl3N7O4	train	15
C13H14ClFN4S	train	8
C13H14ClN3O2	train	10
C13H14ClN3O2S	train	27
C13H14ClN3O2S2	train	8
C13H14ClN3O4S	train	10
C13H14ClN5OS	train	34
C13H14ClN7O	train	23
C13H14ClNO3	train	77
C13H14ClNO3S	train	5
C13H14ClNO6S	train	5
C13H14F2N2O3	train	8
C13H14F2N2O4	train	18
C13H14F2N2S2	train	6
C13H14F2N4O	train	8
C13H14F2N4O3S	train	20
C13H14F2N4OS	train	23
C13H14F2N4S	train	13
C13H14F3N3	train	8
C13H14F3N3O3S	train	24
C13H14F3N3S	train	34

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