"Compound ID" "Compound name" "Original SMILES" "Prepared SMILES" "Pathway ID" Description Score Rank 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04610 "Complement and coagulation cascades" 0.000606109 1 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04510 "Focal adhesion" 0.000527222 2 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa03320 "PPAR signaling pathway" 0.000476381 3 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa00100 "Steroid biosynthesis" 0.000456544 4 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04915 "Estrogen signaling pathway" 0.000445039 5 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04974 "Protein digestion and absorption" 0.00044301 6 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04151 "PI3K-Akt signaling pathway" 0.000442041 7 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04978 "Mineral absorption" 0.000437306 8 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04640 "Hematopoietic cell lineage" 0.00042072 9 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04612 "Antigen processing and presentation" 0.00038119 10 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04216 Ferroptosis 0.000346593 11 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04115 "p53 signaling pathway" 0.000319244 12 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04657 "IL-17 signaling pathway" 0.000305322 13 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04924 "Renin secretion" 0.00030096 14 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04010 "MAPK signaling pathway" 0.000284582 15 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04062 "Chemokine signaling pathway" 0.000272735 16 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04964 "Proximal tubule bicarbonate reclamation" 0.00025976 17 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04066 "HIF-1 signaling pathway" 0.000256077 18 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04670 "Leukocyte transendothelial migration" 0.000255978 19 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04015 "Rap1 signaling pathway" 0.000255532 20 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04520 "Adherens junction" 0.000245592 21 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04218 "Cellular senescence" 0.000245514 22 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04068 "FoxO signaling pathway" 0.000242197 23 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04668 "TNF signaling pathway" 0.000240835 24 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04923 "Regulation of lipolysis in adipocytes" 0.000235233 25 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04961 "Endocrine and other factor-regulated calcium reabsorption" 0.000234597 26 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04918 "Thyroid hormone synthesis" 0.000233411 27 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04972 "Pancreatic secretion" 0.000233329 28 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa00380 "Tryptophan metabolism" 0.000232909 29 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04960 "Aldosterone-regulated sodium reabsorption" 0.000232393 30 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa00480 "Glutathione metabolism" 0.000231487 31 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04672 "Intestinal immune network for IgA production" 0.000229639 32 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa00910 "Nitrogen metabolism" 0.000226596 33 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa00010 "Glycolysis / Gluconeogenesis" 0.00022372 34 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04979 "Cholesterol metabolism" 0.000221136 35 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa00980 "Metabolism of xenobiotics by cytochrome P450" 0.000218368 36 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04210 Apoptosis 0.000217526 37 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04913 "Ovarian steroidogenesis" 0.000217268 38 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04970 "Salivary secretion" 0.000215245 39 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04350 "TGF-beta signaling pathway" 0.000212958 40 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa00340 "Histidine metabolism" 0.000212462 41 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04971 "Gastric acid secretion" 0.00020924 42 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa00250 "Alanine, aspartate and glutamate metabolism" 0.000203932 43 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04110 "Cell cycle" 0.00020251 44 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04926 "Relaxin signaling pathway" 0.000202274 45 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04310 "Wnt signaling pathway" 0.000199373 46 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04614 "Renin-angiotensin system" 0.000191043 47 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa00051 "Fructose and mannose metabolism" 0.000188545 48 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa04540 "Gap junction" 0.000187266 49 1 Untitled CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CC1=CNC=N1)C(N)=O NCCCC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)NC(=O)CCCCCCCCCCCCC hsa00982 "Drug metabolism - cytochrome P450" 0.000182446 50