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
C8H9F3N2O2	train	29
C8H9FN2O5S	train	8
C8H9N3O4	train	5
C8H9N3S	train	10
C8H9N5	train	13
C8H9N5O2	train	18
C8H9NO2	train	58
C8H9NO2S	train	32
C8H9NO3	train	270
C8H9NO3S	train	35
C8H9NO4	train	47
C8H9NO5S2	train	5
C9H10BrN3O	train	5
C9H10BrNO3S2	train	5
C9H10Cl2N4	train	8
C9H10ClN3O2	train	12
C9H10ClNO2	train	50
C9H10ClNO4S	train	5
C9H10F2N2O2	train	31
C9H10F3N5O2S	train	12
C9H10FNO2	train	31
C9H10INO3	train	10
C9H10N2	train	22
C9H10N2O2S	train	15
C9H10N2O3	train	64
C9H10N2O3S	train	13
C9H10N2O3S2	train	10
C9H10N2O5	train	25
C9H10N4O2	train	49
C9H10N4O2S2	train	26
C9H10N4O2S3	train	13
C9H10N4O4	train	15
C9H10N4OS4	train	10
C9H10N6O	train	5
C9H10O2	train	15
C9H10O3	train	40
C9H10O4	train	74
C9H10O5	train	20
C9H11BrF2N2O2	train	8
C9H11Cl2N3O4S2	train	18
C9H11ClN2O2	train	18
C9H11ClN2O5	train	9
C9H11ClN4O2	train	28
C9H11F3N2O2	train	39
C9H11F3N2OS	train	8
C9H11FIN3O4	train	20
C9H11FN2O5	train	37
C9H11FN2O6	train	7
C9H11FN6O4	train	33
C9H11IN2O4	train	5
C9H11IN2O5	train	33
C9H11N	train	5
C9H11N3O2	train	26
C9H11N3O3	train	49
C9H11N3O4	train	21
C9H11N5O	train	5
C9H11N5O3	train	10
C9H11N5O4	train	10
C9H11N5O6	train	5
C9H11N5OS3	train	8
C9H11N5OS4	train	13
C9H11NO	train	8
C9H11NO2	train	148
C9H11NO2S	train	49
C9H11NO3	train	152
C9H11NO3S	train	42
C9H11NO4	train	51
C9H11NO4S	train	31
C9H11NO4S2	train	16
C9H11NO5	train	5
C9H11NO5S2	train	18
C9H12BrN3O	train	39
C9H12BrNO3	train	5
C9H12BrNO3S2	train	5
C9H12ClN5O	train	16
C9H12ClN5O2S2	train	13
C9H12F2O3	train	8
C9H12N2O2	train	311
C9H12N2O2S	train	41
C9H12N2O3	train	78
C9H12N2O3S	train	13
C9H12N2O4S	train	20
C9H12N2O5	train	27
C9H12N2O5S	train	13
C9H12N2O6	train	51
C9H12N2S	train	23
C9H12N4O2	train	18
C9H12N4O3S	train	5
C9H12N6O5	train	18
C9H12O4S2	train	8
C9H13BrN2O2	train	39
C9H13BrN2O2S2	train	5
C9H13ClN2O2	train	21
C9H13ClN6O2	train	20
C9H13IN2O2	train	5
C9H13N2O2+	train	16
C9H13N2O5P	train	10
C9H13N2O9P	train	18
C9H13N3	train	5
C9H13N3O	train	26

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