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
C11H13NO3S	train	31
C11H13NO4	train	94
C11H13NO4S	train	148
C11H13NO5	train	33
C11H13NO5S	train	13
C11H13NOS	train	5
C11H14BrN3O	train	8
C11H14BrN3O2	train	12
C11H14BrN3O2S	train	9
C11H14BrN5S	train	16
C11H14BrNO3S	train	26
C11H14BrNO4	train	10
C11H14BrNO4S	train	10
C11H14Cl2N2O2S	train	8
C11H14ClN3O3S	train	15
C11H14ClN3OS	train	8
C11H14ClN5O2	train	5
C11H14ClNO2S3	train	23
C11H14ClNO3	train	5
C11H14ClNO3S	train	8
C11H14ClNO4S	train	13
C11H14ClNO4S2	train	20
C11H14ClNO5S	train	10
C11H14ClNO5S2	train	10
C11H14F2N2O3	train	8
C11H14F3N3O2S	train	31
C11H14F3N5O	train	26
C11H14INO	train	8
C11H14N2O2	train	42
C11H14N2O3	train	135
C11H14N2O3S	train	64
C11H14N2O3S2	train	13
C11H14N2O4S	train	30
C11H14N2O5S	train	23
C11H14N4O2	train	18
C11H14N4O2S	train	51
C11H14N4O3	train	15
C11H14N4O3S	train	16
C11H14N4O4S2	train	13
C11H14N4S2	train	20
C11H14N6	train	5
C11H14N6O2	train	28
C11H14N6O3S2	train	13
C11H14O6	train	5
C11H15BrClN	train	5
C11H15BrN2O	train	10
C11H15BrN2O2S	train	9
C11H15BrN4O2	train	5
C11H15BrN4O2S	train	1
C11H15BrN6	train	16
C11H15ClN2O4S	train	10
C11H15ClN4O2	train	10
C11H15F3N2O3	train	10
C11H15F3N4	train	8
C11H15F3N4O2S	train	20
C11H15F3N6	train	21
C11H15FN2O3S	train	10
C11H15FN2O4S2	train	8
C11H15FN4O	train	5
C11H15IN2O3S	train	13
C11H15N3O2S	train	73
C11H15N3O3	train	76
C11H15N3O3S	train	25
C11H15N3O3S2	train	38
C11H15N3O4	train	70
C11H15N3O5S2	train	20
C11H15N4O5S+	train	5
C11H15N5O2S	train	36
C11H15N5O3S	train	18
C11H15N5O4	train	49
C11H15N5O5	train	73
C11H15N5OS	train	21
C11H15N5OS3	train	16
C11H15NO2	train	63
C11H15NO2S	train	8
C11H15NO3	train	64
C11H15NO3S2	train	13
C11H15NO4S	train	18
C11H15NO5S	train	21
C11H15NO6S	train	10
C11H15NOS	train	8
C11H16BNO4	train	15
C11H16BrN3O2	train	21
C11H16BrN3OS	train	8
C11H16BrN5S	train	13
C11H16BrNO3S	train	5
C11H16ClN3O3S	train	5
C11H16ClN5	train	15
C11H16ClN5OS	train	18
C11H16ClNO	train	28
C11H16ClNO2S	train	5
C11H16F2N2O3	train	5
C11H16F2N2O3S2	train	16
C11H16F2N2O4	train	5
C11H16F2N4O	train	18
C11H16F3N3O3S	train	17
C11H16F3N5O	train	10
C11H16F3NO2S2	train	8
C11H16F3NO3	train	23
C11H16IN3O	train	40

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