"Compound ID"	"Compound name"	"Original SMILES"	"Prepared SMILES"	"Pathway ID"	Description	Score	Rank
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04610	"Complement and coagulation cascades"	0.000624998	1
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04510	"Focal adhesion"	0.000531983	2
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa03320	"PPAR signaling pathway"	0.000478098	3
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04915	"Estrogen signaling pathway"	0.000457082	4
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04151	"PI3K-Akt signaling pathway"	0.000456118	5
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa00100	"Steroid biosynthesis"	0.00045506	6
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04974	"Protein digestion and absorption"	0.000452933	7
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04978	"Mineral absorption"	0.000431649	8
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04640	"Hematopoietic cell lineage"	0.000421753	9
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04612	"Antigen processing and presentation"	0.000377622	10
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04216	Ferroptosis	0.00036962	11
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04657	"IL-17 signaling pathway"	0.000323697	12
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04115	"p53 signaling pathway"	0.000318883	13
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04924	"Renin secretion"	0.00030556	14
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04010	"MAPK signaling pathway"	0.000296367	15
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04066	"HIF-1 signaling pathway"	0.000272039	16
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04062	"Chemokine signaling pathway"	0.000271681	17
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04964	"Proximal tubule bicarbonate reclamation"	0.000267404	18
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04015	"Rap1 signaling pathway"	0.000264264	19
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04670	"Leukocyte transendothelial migration"	0.000263043	20
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04218	"Cellular senescence"	0.000259273	21
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04068	"FoxO signaling pathway"	0.000257407	22
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04923	"Regulation of lipolysis in adipocytes"	0.000256394	23
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04668	"TNF signaling pathway"	0.000256157	24
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04520	"Adherens junction"	0.000251806	25
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04961	"Endocrine and other factor-regulated calcium reabsorption"	0.000249486	26
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04960	"Aldosterone-regulated sodium reabsorption"	0.00024877	27
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04918	"Thyroid hormone synthesis"	0.000246136	28
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04972	"Pancreatic secretion"	0.00023743	29
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04310	"Wnt signaling pathway"	0.000233845	30
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa00380	"Tryptophan metabolism"	0.00023178	31
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa00980	"Metabolism of xenobiotics by cytochrome P450"	0.000231257	32
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa00480	"Glutathione metabolism"	0.000230848	33
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa00910	"Nitrogen metabolism"	0.00022963	34
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa00250	"Alanine, aspartate and glutamate metabolism"	0.0002288	35
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04970	"Salivary secretion"	0.000224093	36
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04979	"Cholesterol metabolism"	0.000222945	37
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04210	Apoptosis	0.000221398	38
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa00010	"Glycolysis / Gluconeogenesis"	0.000221101	39
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04926	"Relaxin signaling pathway"	0.000219108	40
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04350	"TGF-beta signaling pathway"	0.0002185	41
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04971	"Gastric acid secretion"	0.000214505	42
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04913	"Ovarian steroidogenesis"	0.000213685	43
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa00340	"Histidine metabolism"	0.000209955	44
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04540	"Gap junction"	0.000208454	45
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04110	"Cell cycle"	0.000206631	46
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04614	"Renin-angiotensin system"	0.000203954	47
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa00051	"Fructose and mannose metabolism"	0.000202885	48
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa00350	"Tyrosine metabolism"	0.000202501	49
1	Untitled	OC1=CC=C2C(OC=C(C(C=C3)=CC=C3O)C2=O)=C1[C@@H]([C@@H]([C@H]4O)O)O[C@@H]([C@H]4O)CO	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O	hsa04550	"Signaling pathways regulating pluripotency of stem cells"	0.00019351	50