"Compound ID"	"Compound name"	"Original SMILES"	"Prepared SMILES"	"Pathway ID"	Description	Score	Rank
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04610	"Complement and coagulation cascades"	0.000609133	1
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04510	"Focal adhesion"	0.000525224	2
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa03320	"PPAR signaling pathway"	0.00047016	3
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04915	"Estrogen signaling pathway"	0.000447733	4
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa00100	"Steroid biosynthesis"	0.000446872	5
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04151	"PI3K-Akt signaling pathway"	0.000441643	6
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04974	"Protein digestion and absorption"	0.000438725	7
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04978	"Mineral absorption"	0.000424339	8
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04640	"Hematopoietic cell lineage"	0.00041882	9
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04612	"Antigen processing and presentation"	0.000381954	10
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04216	Ferroptosis	0.00034981	11
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04657	"IL-17 signaling pathway"	0.000311711	12
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04115	"p53 signaling pathway"	0.000308978	13
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04924	"Renin secretion"	0.000295415	14
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04010	"MAPK signaling pathway"	0.000284459	15
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04062	"Chemokine signaling pathway"	0.00025956	16
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04066	"HIF-1 signaling pathway"	0.000258376	17
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04015	"Rap1 signaling pathway"	0.000255579	18
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04670	"Leukocyte transendothelial migration"	0.00025535	19
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04964	"Proximal tubule bicarbonate reclamation"	0.000253939	20
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04218	"Cellular senescence"	0.000248	21
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04068	"FoxO signaling pathway"	0.000247507	22
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04961	"Endocrine and other factor-regulated calcium reabsorption"	0.000244437	23
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04668	"TNF signaling pathway"	0.00024085	24
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04923	"Regulation of lipolysis in adipocytes"	0.000238283	25
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04960	"Aldosterone-regulated sodium reabsorption"	0.000236752	26
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04520	"Adherens junction"	0.00023637	27
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04918	"Thyroid hormone synthesis"	0.000234704	28
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa00910	"Nitrogen metabolism"	0.000233227	29
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04972	"Pancreatic secretion"	0.000228988	30
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa00010	"Glycolysis / Gluconeogenesis"	0.000226967	31
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa00380	"Tryptophan metabolism"	0.000225346	32
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa00480	"Glutathione metabolism"	0.00022359	33
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa00250	"Alanine, aspartate and glutamate metabolism"	0.000222015	34
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04672	"Intestinal immune network for IgA production"	0.000220626	35
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa00980	"Metabolism of xenobiotics by cytochrome P450"	0.000218818	36
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04971	"Gastric acid secretion"	0.000216276	37
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04979	"Cholesterol metabolism"	0.000214063	38
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04210	Apoptosis	0.000213721	39
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04970	"Salivary secretion"	0.000212821	40
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa00340	"Histidine metabolism"	0.000211815	41
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04350	"TGF-beta signaling pathway"	0.000211572	42
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa00051	"Fructose and mannose metabolism"	0.000208544	43
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04913	"Ovarian steroidogenesis"	0.000208283	44
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04926	"Relaxin signaling pathway"	0.000203691	45
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04110	"Cell cycle"	0.00020182	46
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04310	"Wnt signaling pathway"	0.000199416	47
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04540	"Gap junction"	0.000196063	48
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa00900	"Terpenoid backbone biosynthesis"	0.000193267	49
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa00350	"Tyrosine metabolism"	0.000184852	50