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
C25H26N8O	train	6
C25H26N8O2S2	train	10
C25H26O12	train	18
C25H26O13	train	28
C25H26O15	train	18
C25H26O3	train	5
C25H26O4	train	48
C25H26O5	train	27
C25H26O6	train	109
C25H26O7	train	44
C25H27Cl2N3O4	train	13
C25H27ClN6O3	train	10
C25H27F2N4O8P	train	29
C25H27FN4O3	train	16
C25H27FN6O4	train	14
C25H27FO6S	train	4
C25H27IN4O2	train	8
C25H27N3O2S	train	15
C25H27N3O3	train	96
C25H27N3O3S2	train	5
C25H27N3O4	train	73
C25H27N3O5	train	53
C25H27N3O5S	train	16
C25H27N5	train	8
C25H27N5O	train	8
C25H27N5O2	train	39
C25H27N5O3	train	14
C25H27N5O3S	train	16
C25H27N5O5	train	21
C25H27N7O2S	train	12
C25H27N7O3S2	train	9
C25H27N9O8S2	train	55
C25H27NO	train	8
C25H27NO10	train	13
C25H27NO4	train	40
C25H27NO6	train	89
C25H27NO6S	train	36
C25H28Cl2N4O2	train	11
C25H28ClNO8	train	21
C25H28F2N8O	train	5
C25H28FN3O2	train	8
C25H28N2O2	train	8
C25H28N2O3	train	5
C25H28N2O4	train	16
C25H28N2O4S	train	13
C25H28N2O4Si	train	5
C25H28N2O5	train	21
C25H28N2O5S	train	16
C25H28N2O6	train	5
C25H28N2O6S	train	14
C25H28N4O2	train	26
C25H28N4O2S	train	42
C25H28N4O3	train	49
C25H28N4O4	train	91
C25H28N4O4S	train	27
C25H28N6O	train	66
C25H28N6O2	train	36
C25H28N6O3S	train	7
C25H28N8	train	5
C25H28O11	train	33
C25H28O12	train	48
C25H28O13	train	26
C25H28O14	train	13
C25H28O16	train	13
C25H28O4	train	40
C25H28O6S	train	5
C25H29ClN2O2	train	8
C25H29ClN4O3	train	5
C25H29ClN4O4	train	10
C25H29ClN6O3	train	18
C25H29FN2O2	train	8
C25H29I2NO3	train	16
C25H29N3O	train	8
C25H29N3O2	train	29
C25H29N3O3	train	88
C25H29N3O3S	train	8
C25H29N3OS	train	8
C25H29N5O	train	24
C25H29N5O2	train	24
C25H29N5O3	train	31
C25H29N5O4S	train	45
C25H29N5OS	train	5
C25H29N7	train	8
C25H29N7O	train	5
C25H29N7O2	train	5
C25H29NO4S	train	15
C25H29NO5	train	21
C25H30F3N3O2	train	18
C25H30FN3O2	train	26
C25H30N2O2	train	19
C25H30N2O3	train	13
C25H30N2O4	train	10
C25H30N2O5	train	47
C25H30N3+	train	21
C25H30N4O	train	11
C25H30N4O2	train	33
C25H30N4O3	train	50
C25H30N4O3S	train	47
C25H30N4O4	train	15
C25H30N4O5	train	38

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