"Compound ID"	"Compound name"	"Original SMILES"	"Prepared SMILES"	"Pathway ID"	Description	Score	Rank
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04610	"Complement and coagulation cascades"	0.000605969	1
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04510	"Focal adhesion"	0.00052141	2
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa00100	"Steroid biosynthesis"	0.000495651	3
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa03320	"PPAR signaling pathway"	0.000471546	4
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04915	"Estrogen signaling pathway"	0.000442955	5
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04978	"Mineral absorption"	0.000436395	6
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04974	"Protein digestion and absorption"	0.000432235	7
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04151	"PI3K-Akt signaling pathway"	0.000425286	8
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04640	"Hematopoietic cell lineage"	0.000414965	9
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04612	"Antigen processing and presentation"	0.000377426	10
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04216	Ferroptosis	0.000331464	11
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04115	"p53 signaling pathway"	0.00031323	12
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04657	"IL-17 signaling pathway"	0.000307084	13
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04924	"Renin secretion"	0.000285434	14
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04010	"MAPK signaling pathway"	0.000284291	15
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04062	"Chemokine signaling pathway"	0.000266125	16
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04913	"Ovarian steroidogenesis"	0.000249441	17
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04218	"Cellular senescence"	0.000249103	18
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04015	"Rap1 signaling pathway"	0.000248116	19
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04670	"Leukocyte transendothelial migration"	0.000244398	20
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04520	"Adherens junction"	0.000240813	21
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04068	"FoxO signaling pathway"	0.000238226	22
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04066	"HIF-1 signaling pathway"	0.000238111	23
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa00980	"Metabolism of xenobiotics by cytochrome P450"	0.000238111	24
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04964	"Proximal tubule bicarbonate reclamation"	0.000236851	25
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04961	"Endocrine and other factor-regulated calcium reabsorption"	0.000233725	26
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa00380	"Tryptophan metabolism"	0.000232685	27
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa00480	"Glutathione metabolism"	0.000231491	28
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa00140	"Steroid hormone biosynthesis"	0.000229768	29
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04923	"Regulation of lipolysis in adipocytes"	0.000229313	30
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04668	"TNF signaling pathway"	0.000228679	31
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04972	"Pancreatic secretion"	0.000228356	32
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa00340	"Histidine metabolism"	0.00022695	33
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04918	"Thyroid hormone synthesis"	0.00022561	34
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa00010	"Glycolysis / Gluconeogenesis"	0.00022156	35
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04210	Apoptosis	0.000217024	36
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04960	"Aldosterone-regulated sodium reabsorption"	0.000216172	37
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa00910	"Nitrogen metabolism"	0.000214385	38
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04970	"Salivary secretion"	0.000212934	39
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04350	"TGF-beta signaling pathway"	0.000210715	40
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa00900	"Terpenoid backbone biosynthesis"	0.0002088	41
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04979	"Cholesterol metabolism"	0.000203293	42
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04926	"Relaxin signaling pathway"	0.000202347	43
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04310	"Wnt signaling pathway"	0.000199919	44
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04110	"Cell cycle"	0.000193744	45
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa00250	"Alanine, aspartate and glutamate metabolism"	0.000193701	46
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04971	"Gastric acid secretion"	0.000192391	47
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa00982	"Drug metabolism - cytochrome P450"	0.000191123	48
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04614	"Renin-angiotensin system"	0.00018749	49
1	Untitled	C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl	C[C@@H](N(CC#C)C)Cc1ccccc1	hsa04672	"Intestinal immune network for IgA production"	0.000187457	50