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
C18H19F3N6OS	train	9
C18H19F8N5O2	train	15
C18H19FN2O2	train	103
C18H19FN2O3S	train	29
C18H19FN2O4	train	39
C18H19FN2O4S2	train	15
C18H19FN2O5S	train	5
C18H19FN4O	train	15
C18H19FN4O2	train	23
C18H19FN4O2S	train	45
C18H19FN4O3	train	16
C18H19FN4OS	train	10
C18H19FN6	train	19
C18H19FN6O	train	13
C18H19FN6O2S	train	8
C18H19IN6O4	train	14
C18H19N3O	train	35
C18H19N3O2S	train	82
C18H19N3O2S2	train	23
C18H19N3O3	train	369
C18H19N3O3S2	train	8
C18H19N3O4	train	135
C18H19N3O4S	train	5
C18H19N3O5	train	20
C18H19N3O5S	train	26
C18H19N3OS	train	262
C18H19N3OS2	train	8
C18H19N5	train	99
C18H19N5O	train	429
C18H19N5O2	train	265
C18H19N5O3S2	train	18
C18H19N5O4S	train	13
C18H19N5O4S2	train	10
C18H19N5OS	train	26
C18H19N7	train	5
C18H19N7O2	train	52
C18H19N7O2S	train	8
C18H19N7O2S2	train	24
C18H19N7O3	train	26
C18H19NO2	train	45
C18H19NO2S	train	40
C18H19NO3	train	50
C18H19NO3S	train	95
C18H19NO3S2	train	8
C18H19NO4	train	177
C18H19NO5	train	109
C18H19NO7	train	10
C18H19NOS	train	10
C18H20BrN3O	train	5
C18H20BrN3O4	train	17
C18H20BrNO	train	14
C18H20BrNO2S	train	8
C18H20Cl2FN5O2	train	10
C18H20Cl2N2	train	8
C18H20Cl2N2O3S	train	5
C18H20Cl2N2O4S2	train	13
C18H20ClF2N3O	train	21
C18H20ClFN4O3	train	20
C18H20ClFN8O	train	26
C18H20ClN3	train	8
C18H20ClN3O2	train	119
C18H20ClN3O2S2	train	53
C18H20ClN3O3	train	8
C18H20ClN3O3S	train	21
C18H20ClN5O	train	8
C18H20ClN5O2	train	13
C18H20ClN5O3S	train	25
C18H20ClNO2	train	39
C18H20ClNO2S	train	26
C18H20ClNOS	train	8
C18H20F2N2O	train	8
C18H20F2N2O2	train	16
C18H20F2N2O3	train	21
C18H20F2N2O3S	train	15
C18H20F2N4O	train	60
C18H20F2N4O2	train	20
C18H20F3N3O	train	28
C18H20F3N3O2	train	8
C18H20F3N3O2S	train	38
C18H20F3N3O3	train	21
C18H20F3N5O3	train	29
C18H20F3N5S	train	5
C18H20F3NO4S	train	18
C18H20FN3O2	train	83
C18H20FN3O2S	train	21
C18H20FN3O2S2	train	13
C18H20FN3O3	train	11
C18H20FN3O4S	train	20
C18H20FN3O5S2	train	5
C18H20FN3OS	train	8
C18H20FN5	train	17
C18H20FN5O2	train	39
C18H20FN5O2S	train	26
C18H20FN5O3	train	8
C18H20FN5O4	train	18
C18H20FN7	train	8
C18H20FN7OS	train	16
C18H20FNO3S	train	10
C18H20FNO4	train	16
C18H20FNOS	train	5

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