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
C53H88O22	train	30
C53H88O25	train	7
C53H90O22	train	33
C53H93N7O13	train	8
C54H69N11O10S2	train	16
C54H82O25	train	17
C54H84O23	train	5
C54H85N13O15S	train	8
C54H86O16	train	15
C54H86O22	train	16
C54H86O23	train	20
C54H86O24	train	29
C54H87NO21	train	19
C54H88O22	train	23
C54H90O30	train	11
C54H92O23	train	27
C54H92O24	train	42
C54H92O25	train	11
C54H92O46	train	2
C55H66ClN7O9S	train	16
C55H84O22	train	12
C55H84O25	train	12
C55H86O24	train	80
C55H89NO20	train	9
C55H92O23	train	25
C55H92O24	train	18
C55H96N14O13	train	4
C56H68N12O14S2	train	2
C56H78N16O12	train	23
C56H87NO16	train	22
C56H90O32	train	8
C56H90O33	train	7
C56H92O25	train	14
C56H92O29	train	13
C56H98N16O13	train	6
C57H70ClN7O10S	train	16
C57H70N12O9S2	train	15
C57H82O26	train	11
C57H89N7O15	train	16
C57H90O29	train	13
C57H92O28	train	52
C58H103N3O18	train	11
C58H66N10O9	train	8
C58H73N7O17	train	22
C58H78N8O8	train	12
C58H92O25	train	9
C58H92O26	train	4
C58H92O28	train	22
C58H92O29	train	12
C58H94O27	train	43
C58H94O29	train	11
C58H98O26	train	49
C59H100O27	train	26
C59H79N15O21S6	train	2
C59H84N18O14	train	11
C59H86O26	train	14
C59H88O22	train	14
C59H92O27	train	12
C59H92O30	train	8
C59H94O29	train	15
C59H94O30	train	8
C59H96O29	train	8
C5H10N2O3	train	15
C5H10O3S	train	5
C5H10O5	train	33
C5H11N3O2	train	8
C5H11NO2S	train	19
C5H11NO2Se	train	15
C5H11NO3S	train	31
C5H11NO4S	train	21
C5H11O8P	train	5
C5H12BNO4S	train	5
C5H12N2O2	train	15
C5H12NO3PS2	train	10
C5H12NO4P	train	9
C5H12O5	train	49
C5H14N2S	train	5
C5H15N2O3PS	train	12
C5H15NO4P+	train	8
C5H2Cl2O2S	train	5
C5H2F3NO2S	train	18
C5H2F3NO3	train	26
C5H2FN3O	train	13
C5H3Br2NO2	train	5
C5H3BrO2S	train	10
C5H3ClF2N2O2	train	4
C5H3ClO2S	train	9
C5H3F2NO2S	train	5
C5H3F2NO3	train	10
C5H3F3N2O2	train	16
C5H3F3N2O2S	train	21
C5H3FO2S	train	14
C5H3FO4S2	train	5
C5H3N5O2S3	train	8
C5H4Cl2N2O	train	8
C5H4ClNO2	train	15
C5H4FNO2	train	4
C5H4N2O3	train	74
C5H4N2O4	train	15
C5H4N4	train	10

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