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
C18H24N2O4	train	268
C18H24N2O4S3	train	8
C18H24N2O5	train	71
C18H24N2O5S	train	20
C18H24N2OS	train	23
C18H24N4O2S	train	33
C18H24N4O2S2	train	8
C18H24N4O3	train	342
C18H24N4O3S	train	62
C18H24N4O3S2	train	13
C18H24N4O4	train	36
C18H24N4O4S	train	27
C18H24N4O5S	train	22
C18H24N4O5S2	train	25
C18H24N4OS	train	87
C18H24N4S	train	8
C18H24N5O8P	train	58
C18H24N5O9P	train	13
C18H24N6	train	15
C18H24N6O	train	171
C18H24N6O2	train	68
C18H24N6O3S	train	8
C18H24N6OS2	train	26
C18H24N6S	train	8
C18H24O10	train	30
C18H24O11	train	7
C18H24O12	train	29
C18H24O12S	train	13
C18H24O4	train	28
C18H24O7	train	5
C18H25ClN2O2	train	37
C18H25ClN2O3	train	5
C18H25ClN2O4	train	20
C18H25F2N3O2	train	8
C18H25F3N2O	train	11
C18H25F3N2O2	train	15
C18H25F3N2O3	train	37
C18H25F3N2O4S	train	19
C18H25F3N4O	train	28
C18H25F3N6O	train	14
C18H25FN2O3	train	16
C18H25FN4O	train	8
C18H25FN4O3	train	5
C18H25FN4O5S	train	26
C18H25N	train	8
C18H25N3O2	train	166
C18H25N3O2S	train	94
C18H25N3O2S2	train	5
C18H25N3O3	train	150
C18H25N3O3S	train	39
C18H25N3O3S2	train	18
C18H25N3O3S3	train	27
C18H25N3O4S	train	26
C18H25N3O5S	train	8
C18H25N3O6S2	train	5
C18H25N3OS	train	24
C18H25N3S	train	26
C18H25N5	train	46
C18H25N5O	train	146
C18H25N5O2	train	271
C18H25N5O2S	train	31
C18H25N5O3	train	133
C18H25N5OS	train	16
C18H25N5S	train	8
C18H25N5S2	train	13
C18H25N7	train	30
C18H25N7O	train	8
C18H25N7O2	train	11
C18H25NO3S	train	68
C18H25NO3Si	train	11
C18H25NO4	train	84
C18H25NO4S	train	26
C18H25NO6	train	32
C18H25NOS	train	8
C18H26ClN3	train	25
C18H26ClN3O	train	71
C18H26ClN3O2	train	16
C18H26ClN3O3	train	37
C18H26ClN3O4	train	8
C18H26ClN3O4S	train	13
C18H26F2N2O4	train	8
C18H26F3N5O	train	19
C18H26F3N5O2	train	13
C18H26FN3O	train	8
C18H26FN3O2	train	41
C18H26FN3O4S	train	16
C18H26N2O	train	8
C18H26N2O2	train	91
C18H26N2O2S	train	63
C18H26N2O4	train	128
C18H26N2O4S	train	23
C18H26N2O5	train	63
C18H26N2O5S2	train	8
C18H26N2O6S	train	21
C18H26N2O8	train	14
C18H26N2O9	train	31
C18H26N2OS	train	16
C18H26N2OS2	train	5
C18H26N4O2	train	82
C18H26N4O3	train	166

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