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
C21H31NO	train	7
C21H32Cl2N4O	train	21
C21H32FN3O3S	train	16
C21H32N2O	train	12
C21H32N2O2	train	8
C21H32N2O3	train	32
C21H32N2O3S	train	21
C21H32N2O4	train	33
C21H32N2O4S	train	15
C21H32N4O2	train	8
C21H32N4O3	train	85
C21H32N4O4S	train	14
C21H32N6O3	train	30
C21H32O10	train	20
C21H32O11	train	38
C21H32O12	train	13
C21H32O15	train	15
C21H32O3	train	9
C21H32O4	train	10
C21H32O5	train	8
C21H32O5S	train	23
C21H32O7	train	5
C21H32O8	train	5
C21H33N3O	train	8
C21H33N3O2	train	20
C21H33N3O2S	train	10
C21H33N3O3	train	29
C21H33N3O3S2	train	8
C21H33N3O5S	train	16
C21H33N5O2	train	15
C21H33N5O3	train	8
C21H33NO3	train	5
C21H34N2O3S	train	15
C21H34N4O	train	8
C21H34N4O2	train	18
C21H34N4O3	train	15
C21H34N4OS	train	21
C21H34N6O	train	15
C21H34N6O3	train	22
C21H34N6OS	train	5
C21H34O10	train	28
C21H34O4	train	11
C21H34O5	train	30
C21H34O6	train	15
C21H34O7	train	36
C21H34O9	train	10
C21H35N5	train	4
C21H35N5O2	train	11
C21H35NO	train	16
C21H35NO2	train	8
C21H35NO3Si	train	8
C21H35NO5	train	8
C21H35NO6S	train	10
C21H36N2O3	train	8
C21H36N4O	train	8
C21H36N6O	train	11
C21H36O10	train	76
C21H36O11	train	20
C21H36O2	train	9
C21H36O5	train	51
C21H36O5S	train	4
C21H36O6	train	5
C21H36O7	train	23
C21H37ClN+	train	5
C21H37N5O	train	8
C21H37N5O2	train	19
C21H38O10	train	21
C21H38O12	train	17
C21H38O9	train	18
C21H39N3O2	train	8
C21H39N7O12	train	18
C21H39NO6	train	13
C21H39NO7	train	10
C21H41N5O11	train	10
C21H41N5O7	train	15
C21H41N7O12	train	16
C21H42N6O5	train	23
C21H42NO4+	train	14
C21H45N3	train	5
C21H47NO4P+	train	10
C22H12BrN3O4S	train	5
C22H12Cl4N2O4	train	8
C22H12N2O2	train	6
C22H12O5	train	16
C22H13F3N4O2	train	5
C22H13N3O3S	train	5
C22H14Cl2I2N2O2	train	16
C22H14Cl2N4O	train	10
C22H14ClNO4S2	train	4
C22H14FN5O2	train	22
C22H15Br2N3O4	train	8
C22H15BrN4O	train	5
C22H15BrN4O2	train	7
C22H15Cl3N2O2	train	8
C22H15ClFN3O3	train	10
C22H15ClFN3O4	train	5
C22H15ClN2O4	train	16
C22H15ClN4O2	train	5
C22H15F2N3O2	train	20
C22H15F3N2O4	train	5

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