"Compound ID"	"Compound name"	"Original SMILES"	"Prepared SMILES"	"Pathway ID"	Description	Score	Rank
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04610	"Complement and coagulation cascades"	0.000594117	1
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04510	"Focal adhesion"	0.00051919	2
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa03320	"PPAR signaling pathway"	0.000467163	3
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04915	"Estrogen signaling pathway"	0.000439818	4
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa00100	"Steroid biosynthesis"	0.000432762	5
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04151	"PI3K-Akt signaling pathway"	0.000430834	6
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04974	"Protein digestion and absorption"	0.000426903	7
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04978	"Mineral absorption"	0.000419039	8
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04640	"Hematopoietic cell lineage"	0.000413718	9
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04612	"Antigen processing and presentation"	0.000363162	10
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04216	Ferroptosis	0.000346219	11
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04115	"p53 signaling pathway"	0.000311955	12
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04657	"IL-17 signaling pathway"	0.000302716	13
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04924	"Renin secretion"	0.000298185	14
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04010	"MAPK signaling pathway"	0.000282679	15
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04062	"Chemokine signaling pathway"	0.000263393	16
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04015	"Rap1 signaling pathway"	0.000255654	17
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04670	"Leukocyte transendothelial migration"	0.000249504	18
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04066	"HIF-1 signaling pathway"	0.000248433	19
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04964	"Proximal tubule bicarbonate reclamation"	0.000245797	20
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04218	"Cellular senescence"	0.000244305	21
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa00980	"Metabolism of xenobiotics by cytochrome P450"	0.000241934	22
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04961	"Endocrine and other factor-regulated calcium reabsorption"	0.000241787	23
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04668	"TNF signaling pathway"	0.000241302	24
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04923	"Regulation of lipolysis in adipocytes"	0.000240869	25
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04068	"FoxO signaling pathway"	0.000239715	26
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa00480	"Glutathione metabolism"	0.000235644	27
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04918	"Thyroid hormone synthesis"	0.000234938	28
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa00380	"Tryptophan metabolism"	0.000233798	29
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04913	"Ovarian steroidogenesis"	0.000228832	30
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04960	"Aldosterone-regulated sodium reabsorption"	0.000228438	31
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04520	"Adherens junction"	0.000225774	32
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04972	"Pancreatic secretion"	0.000225145	33
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa00010	"Glycolysis / Gluconeogenesis"	0.000223528	34
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa00910	"Nitrogen metabolism"	0.000220584	35
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04979	"Cholesterol metabolism"	0.000217877	36
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04210	Apoptosis	0.000215569	37
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa00340	"Histidine metabolism"	0.00021025	38
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04970	"Salivary secretion"	0.000208258	39
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04110	"Cell cycle"	0.000203386	40
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04350	"TGF-beta signaling pathway"	0.000202592	41
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa00900	"Terpenoid backbone biosynthesis"	0.00020193	42
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04926	"Relaxin signaling pathway"	0.000199888	43
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04971	"Gastric acid secretion"	0.000199323	44
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04310	"Wnt signaling pathway"	0.000199043	45
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04672	"Intestinal immune network for IgA production"	0.000193805	46
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa00051	"Fructose and mannose metabolism"	0.00019243	47
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa04540	"Gap junction"	0.000191177	48
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa00350	"Tyrosine metabolism"	0.000189387	49
1	Untitled	C([C@H](O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1	COC(=O)[C@@H](n1nnc(c1)C[C@H](O)C)Cc1ccccc1	hsa00982	"Drug metabolism - cytochrome P450"	0.00018775	50