"Compound ID"	"Compound name"	"Original SMILES"	"Prepared SMILES"	"Pathway ID"	Description	Score	Rank
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04612	"Antigen processing and presentation"	0.018694	Known
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04610	"Complement and coagulation cascades"	0.00885156	Known
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04640	"Hematopoietic cell lineage"	0.00576287	1
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04915	"Estrogen signaling pathway"	0.00568486	2
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04510	"Focal adhesion"	0.00553711	3
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa03320	"PPAR signaling pathway"	0.00548589	4
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04672	"Intestinal immune network for IgA production"	0.00537846	5
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04974	"Protein digestion and absorption"	0.0052514	6
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04151	"PI3K-Akt signaling pathway"	0.00521	7
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04216	Ferroptosis	0.0047788	8
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04978	"Mineral absorption"	0.00451221	9
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04218	"Cellular senescence"	0.00446186	10
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04010	"MAPK signaling pathway"	0.00430409	11
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa00100	"Steroid biosynthesis"	0.00425075	12
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04924	"Renin secretion"	0.00422217	13
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa00010	"Glycolysis / Gluconeogenesis"	0.00417773	14
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04115	"p53 signaling pathway"	0.00417295	15
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04657	"IL-17 signaling pathway"	0.00416314	16
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa00340	"Histidine metabolism"	0.00404297	17
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04066	"HIF-1 signaling pathway"	0.00387439	18
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04918	"Thyroid hormone synthesis"	0.00385975	19
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04913	"Ovarian steroidogenesis"	0.0036999	20
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04062	"Chemokine signaling pathway"	0.00368784	21
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa00480	"Glutathione metabolism"	0.00363043	22
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04668	"TNF signaling pathway"	0.00361282	23
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa00910	"Nitrogen metabolism"	0.00360795	24
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04670	"Leukocyte transendothelial migration"	0.00359147	25
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04964	"Proximal tubule bicarbonate reclamation"	0.0035874	26
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04210	Apoptosis	0.00358403	27
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04960	"Aldosterone-regulated sodium reabsorption"	0.00342307	28
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa00980	"Metabolism of xenobiotics by cytochrome P450"	0.00342003	29
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04015	"Rap1 signaling pathway"	0.00340394	30
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04961	"Endocrine and other factor-regulated calcium reabsorption"	0.00340094	31
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa00590	"Arachidonic acid metabolism"	0.00335777	32
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04068	"FoxO signaling pathway"	0.00335103	33
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04110	"Cell cycle"	0.00332656	34
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04520	"Adherens junction"	0.00327802	35
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04659	"Th17 cell differentiation"	0.00324951	36
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04972	"Pancreatic secretion"	0.00324502	37
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa00051	"Fructose and mannose metabolism"	0.00324413	38
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa00380	"Tryptophan metabolism"	0.00323943	39
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04926	"Relaxin signaling pathway"	0.00318819	40
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04923	"Regulation of lipolysis in adipocytes"	0.00314342	41
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04970	"Salivary secretion"	0.00311249	42
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04540	"Gap junction"	0.00297225	43
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04928	"Parathyroid hormone synthesis, secretion and action"	0.00294192	44
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04350	"TGF-beta signaling pathway"	0.0028654	45
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa00072	"Synthesis and degradation of ketone bodies"	0.00283897	46
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04064	"NF-kappa B signaling pathway"	0.00280771	47
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04658	"Th1 and Th2 cell differentiation"	0.00278593	48
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa04810	"Regulation of actin cytoskeleton"	0.00276868	49
1	Untitled	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	hsa00030	"Pentose phosphate pathway"	0.00273008	50