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
C18H34N4O3S2	train	23
C18H34O3	train	10
C18H34O4	train	11
C18H35N3O13	train	13
C18H35NO	train	22
C18H36O3	train	2
C18H37N5O10	train	4
C18H37NO2	train	35
C18H38O4S	train	6
C18H39NO2	train	13
C18H39NO3	train	29
C19H10Br4O5S	train	5
C19H10ClF2N3OS	train	5
C19H11Cl2I2NO3	train	11
C19H11ClFNO6S	train	8
C19H11ClN2O2	train	11
C19H11ClO3S	train	5
C19H11F3N6O	train	5
C19H11N3O4	train	5
C19H11N7O	train	8
C19H11NO4	train	16
C19H12BrN5S	train	5
C19H12Cl2F2N4O3S	train	10
C19H12Cl2N4O3	train	10
C19H12ClF2N5O2S	train	5
C19H12ClN3O3S	train	8
C19H12ClN5	train	29
C19H12ClN5OS2	train	5
C19H12F2N4	train	14
C19H12F2N4OS	train	9
C19H12F3N3O4S	train	8
C19H12F3NO3S2	train	8
C19H12F4N4O2	train	5
C19H12F4N4O2S	train	18
C19H12FN3O2S	train	16
C19H12FN3O6S2	train	5
C19H12FN3OS	train	5
C19H12N2O	train	10
C19H12N4OS	train	5
C19H12N4S	train	6
C19H12O6	train	8
C19H12O7	train	10
C19H13BrN4O3	train	10
C19H13Cl2N3O	train	9
C19H13Cl2N5O3	train	5
C19H13Cl4NO	train	5
C19H13ClF3N3O	train	6
C19H13ClFN3O2	train	8
C19H13ClFN5O2S	train	5
C19H13ClFN5OS	train	5
C19H13ClN2O2	train	16
C19H13ClN2O3	train	12
C19H13ClN4OS2	train	5
C19H13ClO6	train	8
C19H13F2N3O3S2	train	5
C19H13F3N2O4S	train	12
C19H13F3N4O3S2	train	13
C19H13FN2O3	train	10
C19H13FN2O3S	train	8
C19H13FN4O	train	5
C19H13FN6S	train	8
C19H13IN5O2+	train	13
C19H13N3O2	train	10
C19H13N3O4S	train	16
C19H13N5O2	train	9
C19H13N5OS	train	10
C19H13NO2S	train	8
C19H13NO4	train	15
C19H13NO5	train	15
C19H14BF4N3O4S	train	23
C19H14BrClN2O6	train	10
C19H14BrClN6O2	train	10
C19H14Cl2FN3O	train	23
C19H14Cl2N4OS	train	8
C19H14Cl2N6O	train	5
C19H14ClF2N3O2	train	5
C19H14ClF3N4O2	train	16
C19H14ClFN2O3S	train	8
C19H14ClFN2O5	train	5
C19H14ClN3O2S3	train	1
C19H14ClN3O4	train	10
C19H14ClN3OS	train	5
C19H14ClN5O2	train	17
C19H14ClNO3	train	5
C19H14ClNO5S	train	8
C19H14F2N2O2	train	8
C19H14F2N2O4	train	18
C19H14F2N4O2	train	31
C19H14F2N6O	train	67
C19H14F4N2OS	train	10
C19H14FN3	train	6
C19H14FN3O	train	5
C19H14FN3O2	train	8
C19H14FN3O2S	train	8
C19H14FN3O3S	train	13
C19H14FNO5S	train	13
C19H14N2O2	train	29
C19H14N2O2S	train	16
C19H14N2O2S2	train	13
C19H14N2O3	train	42

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