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
C22H25N3O5S2	train	25
C22H25N3O6	train	15
C22H25N3O6S2	train	15
C22H25N3O7S	train	5
C22H25N3OS	train	8
C22H25N5	train	10
C22H25N5O	train	81
C22H25N5O2	train	53
C22H25N5O3	train	15
C22H25N5O3S	train	46
C22H25N5O4	train	79
C22H25N5O5	train	29
C22H25N5OS	train	8
C22H25N7O	train	19
C22H25N7O2	train	38
C22H25N9O	train	10
C22H25NO	train	16
C22H25NO2	train	16
C22H25NO3	train	59
C22H25NO3S	train	22
C22H25NO4	train	31
C22H25NO5	train	31
C22H25NO6	train	27
C22H26ClFN2O2	train	8
C22H26ClN3O4	train	8
C22H26ClN3O5	train	17
C22H26ClN5	train	5
C22H26ClNO4	train	8
C22H26F2N2	train	8
C22H26F2N2O3S	train	10
C22H26F2N4O2	train	22
C22H26F2N4O3S	train	13
C22H26F2N6O	train	19
C22H26F3N3O	train	5
C22H26FN3O2	train	42
C22H26FN3O3	train	33
C22H26FN5O2S	train	10
C22H26FN5O3S	train	20
C22H26FN5O4	train	8
C22H26FN7O2	train	16
C22H26FNO3	train	28
C22H26N2O2	train	39
C22H26N2O3	train	94
C22H26N2O3S	train	38
C22H26N2O4S	train	23
C22H26N2O4S2	train	22
C22H26N2O5S	train	76
C22H26N2O5S2	train	30
C22H26N2O6	train	5
C22H26N4O2	train	28
C22H26N4O2S	train	21
C22H26N4O3	train	119
C22H26N4O3S	train	21
C22H26N4O5S2	train	35
C22H26N4OS	train	8
C22H26N6O2	train	83
C22H26N6O2S	train	15
C22H26N6O3	train	21
C22H26N6O4	train	13
C22H26N6O4S	train	16
C22H26N6OS	train	8
C22H26NO3+	train	16
C22H26O10	train	35
C22H26O11	train	104
C22H26O13	train	26
C22H26O4	train	8
C22H26O5	train	31
C22H26O7	train	66
C22H26O8	train	34
C22H27ClFN7O4S	train	26
C22H27ClN2O3S	train	12
C22H27ClN4O3	train	8
C22H27ClN4O5	train	10
C22H27ClN6O	train	8
C22H27F2N5O	train	15
C22H27F2N5O3	train	19
C22H27F3N4O3S	train	13
C22H27F3N6O2	train	8
C22H27FN2O3	train	8
C22H27FN2O4S	train	14
C22H27FN4O2	train	44
C22H27FN6OS	train	8
C22H27N3O	train	26
C22H27N3O2S	train	50
C22H27N3O3	train	34
C22H27N3O3S	train	73
C22H27N3O3S2	train	13
C22H27N3O4	train	61
C22H27N3O5S	train	54
C22H27N3O5S2	train	21
C22H27N3O6	train	8
C22H27N5O	train	8
C22H27N5O2	train	97
C22H27N5O2S	train	8
C22H27N5O3	train	35
C22H27N5O3S	train	48
C22H27N5O4	train	61
C22H27N5OS	train	12
C22H27N7	train	6
C22H27N7O	train	5

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