"Compound ID" "Compound name" "Original SMILES" "Prepared SMILES" "Pathway ID" Description Score Rank 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04610 "Complement and coagulation cascades" 0.000613756 1 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04510 "Focal adhesion" 0.000520166 2 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa03320 "PPAR signaling pathway" 0.00047799 3 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa00100 "Steroid biosynthesis" 0.000456514 4 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04915 "Estrogen signaling pathway" 0.000447757 5 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04151 "PI3K-Akt signaling pathway" 0.00043952 6 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04974 "Protein digestion and absorption" 0.000437862 7 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04978 "Mineral absorption" 0.000428473 8 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04640 "Hematopoietic cell lineage" 0.00041688 9 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04612 "Antigen processing and presentation" 0.000357642 10 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04216 Ferroptosis 0.000349725 11 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04115 "p53 signaling pathway" 0.000313009 12 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04657 "IL-17 signaling pathway" 0.0003054 13 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04924 "Renin secretion" 0.000298967 14 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04010 "MAPK signaling pathway" 0.000285042 15 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04062 "Chemokine signaling pathway" 0.000263737 16 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04015 "Rap1 signaling pathway" 0.000262566 17 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04670 "Leukocyte transendothelial migration" 0.000255885 18 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04964 "Proximal tubule bicarbonate reclamation" 0.000254053 19 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04066 "HIF-1 signaling pathway" 0.000251242 20 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04218 "Cellular senescence" 0.000246337 21 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04961 "Endocrine and other factor-regulated calcium reabsorption" 0.000244296 22 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04068 "FoxO signaling pathway" 0.000239983 23 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04520 "Adherens junction" 0.000236893 24 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04918 "Thyroid hormone synthesis" 0.000236178 25 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04668 "TNF signaling pathway" 0.000235539 26 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa00380 "Tryptophan metabolism" 0.000234179 27 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa00980 "Metabolism of xenobiotics by cytochrome P450" 0.000233153 28 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04923 "Regulation of lipolysis in adipocytes" 0.000231851 29 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04972 "Pancreatic secretion" 0.000229405 30 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04960 "Aldosterone-regulated sodium reabsorption" 0.000226797 31 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa00010 "Glycolysis / Gluconeogenesis" 0.000226497 32 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa00480 "Glutathione metabolism" 0.000226026 33 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04913 "Ovarian steroidogenesis" 0.000223862 34 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa00340 "Histidine metabolism" 0.00021937 35 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04970 "Salivary secretion" 0.00021706 36 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04979 "Cholesterol metabolism" 0.000216808 37 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04210 Apoptosis 0.000213057 38 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04310 "Wnt signaling pathway" 0.000213039 39 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04926 "Relaxin signaling pathway" 0.000208154 40 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04350 "TGF-beta signaling pathway" 0.000205286 41 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa00910 "Nitrogen metabolism" 0.000205249 42 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04971 "Gastric acid secretion" 0.000204417 43 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa00250 "Alanine, aspartate and glutamate metabolism" 0.000201953 44 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04110 "Cell cycle" 0.000199461 45 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa00051 "Fructose and mannose metabolism" 0.000196953 46 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04540 "Gap junction" 0.000194565 47 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa00900 "Terpenoid backbone biosynthesis" 0.000193056 48 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa00140 "Steroid hormone biosynthesis" 0.000191075 49 1 Untitled COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 hsa04614 "Renin-angiotensin system" 0.000187595 50