"Compound ID"	"Compound name"	"Original SMILES"	"Prepared SMILES"	"Pathway ID"	Description	Score	Rank
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04610	"Complement and coagulation cascades"	0.000612497	1
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04510	"Focal adhesion"	0.000530174	2
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa03320	"PPAR signaling pathway"	0.000473972	3
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04915	"Estrogen signaling pathway"	0.000447667	4
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04974	"Protein digestion and absorption"	0.000445295	5
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04151	"PI3K-Akt signaling pathway"	0.00044432	6
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa00100	"Steroid biosynthesis"	0.000437424	7
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04978	"Mineral absorption"	0.000424898	8
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04640	"Hematopoietic cell lineage"	0.000418773	9
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04612	"Antigen processing and presentation"	0.0003812	10
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04216	Ferroptosis	0.000352211	11
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04657	"IL-17 signaling pathway"	0.000313527	12
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04115	"p53 signaling pathway"	0.000310472	13
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04924	"Renin secretion"	0.000298634	14
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04010	"MAPK signaling pathway"	0.000282995	15
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04062	"Chemokine signaling pathway"	0.000263127	16
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04670	"Leukocyte transendothelial migration"	0.000262471	17
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04066	"HIF-1 signaling pathway"	0.000259497	18
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04015	"Rap1 signaling pathway"	0.000258887	19
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04964	"Proximal tubule bicarbonate reclamation"	0.000254828	20
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04068	"FoxO signaling pathway"	0.000246998	21
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04218	"Cellular senescence"	0.000246946	22
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04961	"Endocrine and other factor-regulated calcium reabsorption"	0.000243828	23
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04923	"Regulation of lipolysis in adipocytes"	0.000241676	24
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04668	"TNF signaling pathway"	0.000239676	25
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04960	"Aldosterone-regulated sodium reabsorption"	0.000238018	26
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04520	"Adherens junction"	0.000236006	27
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04918	"Thyroid hormone synthesis"	0.000233383	28
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa00010	"Glycolysis / Gluconeogenesis"	0.000231219	29
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04972	"Pancreatic secretion"	0.000229829	30
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa00910	"Nitrogen metabolism"	0.000227588	31
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa00480	"Glutathione metabolism"	0.000222	32
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa00380	"Tryptophan metabolism"	0.000221452	33
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa00980	"Metabolism of xenobiotics by cytochrome P450"	0.000219691	34
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04672	"Intestinal immune network for IgA production"	0.000218237	35
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04971	"Gastric acid secretion"	0.000217302	36
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04979	"Cholesterol metabolism"	0.000215879	37
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa00250	"Alanine, aspartate and glutamate metabolism"	0.00021442	38
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04970	"Salivary secretion"	0.000214027	39
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04210	Apoptosis	0.000212607	40
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa00340	"Histidine metabolism"	0.00020939	41
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04350	"TGF-beta signaling pathway"	0.000209316	42
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04913	"Ovarian steroidogenesis"	0.000207572	43
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04926	"Relaxin signaling pathway"	0.000204616	44
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa00051	"Fructose and mannose metabolism"	0.000201699	45
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04110	"Cell cycle"	0.000199762	46
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04310	"Wnt signaling pathway"	0.000196369	47
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04540	"Gap junction"	0.000194732	48
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa00900	"Terpenoid backbone biosynthesis"	0.000187323	49
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	hsa04611	"Platelet activation"	0.000185624	50