"Compound ID" "Compound name" "Original SMILES" "Prepared SMILES" "Target ID" "Protein name" "Protein family" "Gene symbol" "Gene ID" Organism Score Rank 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P49286 "Melatonin receptor type 1B (Mel-1B-R) (Mel1b receptor)" "G-protein coupled receptor 1 family" MTNR1B 4544; "Homo sapiens (Human)" 3.84689 1 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P48039 "Melatonin receptor type 1A (Mel-1A-R) (Mel1a receptor)" "G-protein coupled receptor 1 family" MTNR1A 4543; "Homo sapiens (Human)" 3.74943 2 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P23141 "Liver carboxylesterase 1 (Acyl-coenzyme A:cholesterol acyltransferase) (ACAT) (Brain carboxylesterase hBr1) (Carboxylesterase 1) (CE-1) (hCE-1) (EC 3.1.1.1) (Cocaine carboxylesterase) (Egasyn) (HMSE) (Methylumbelliferyl-acetate deacetylase 1) (EC 3.1.1.56) (Monocyte/macrophage serine esterase) (Retinyl ester hydrolase) (REH) (Serine esterase 1) (Triacylglycerol hydrolase) (TGH)" "Type-B carboxylesterase/lipase family" CES1 1066; "Homo sapiens (Human)" 2.5745 3 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P49768 "Presenilin-1 (PS-1) (EC 3.4.23.-) (Protein S182) [Cleaved into: Presenilin-1 NTF subunit; Presenilin-1 CTF subunit; Presenilin-1 CTF12 (PS1-CTF12)]" "Peptidase A22A family" PSEN1 5663; "Homo sapiens (Human)" 2.52242 4 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P28845 "Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) (11-beta-hydroxysteroid dehydrogenase 1) (11-DH) (11-beta-HSD1) (Short chain dehydrogenase/reductase family 26C member 1)" "Short-chain dehydrogenases/reductases (SDR) family" HSD11B1 3290; "Homo sapiens (Human)" 2.51417 5 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P04150 "Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1)" "Nuclear hormone receptor family, NR3 subfamily" NR3C1 2908; "Homo sapiens (Human)" 2.26772 6 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P00734 "Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1; Activation peptide fragment 2; Thrombin light chain; Thrombin heavy chain]" "Peptidase S1 family" F2 2147; "Homo sapiens (Human)" 2.18437 7 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P10275 "Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4)" "Nuclear hormone receptor family, NR3 subfamily" AR 367; "Homo sapiens (Human)" 2.13932 8 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F O75762 "Transient receptor potential cation channel subfamily A member 1 (Ankyrin-like with transmembrane domains protein 1) (Transformation-sensitive protein p120)" "Transient receptor (TC 1.A.4) family" TRPA1 8989; "Homo sapiens (Human)" 1.9364 9 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F O95822 "Malonyl-CoA decarboxylase, mitochondrial (MCD) (EC 4.1.1.9)" MLYCD 23417; "Homo sapiens (Human)" 1.92166 10 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P45452 "Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13)" "Peptidase M10A family" MMP13 4322; "Homo sapiens (Human)" 1.91011 11 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F Q9Y5N1 "Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)" "G-protein coupled receptor 1 family" HRH3 11255; "Homo sapiens (Human)" 1.90518 12 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P25103 "Substance-P receptor (SPR) (NK-1 receptor) (NK-1R) (Tachykinin receptor 1)" "G-protein coupled receptor 1 family" TACR1 6869; "Homo sapiens (Human)" 1.89256 13 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F O43570 "Carbonic anhydrase 12 (EC 4.2.1.1) (Carbonate dehydratase XII) (Carbonic anhydrase XII) (CA-XII) (Tumor antigen HOM-RCC-3.1.3)" "Alpha-carbonic anhydrase family" CA12 771; "Homo sapiens (Human)" 1.89099 14 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P21554 "Cannabinoid receptor 1 (CB-R) (CB1) (CANN6)" "G-protein coupled receptor 1 family" CNR1 1268; "Homo sapiens (Human)" 1.88198 15 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P34913 "Bifunctional epoxide hydrolase 2 [Includes: Cytosolic epoxide hydrolase 2 (CEH) (EC 3.3.2.10) (Epoxide hydratase) (Soluble epoxide hydrolase) (SEH); Lipid-phosphate phosphatase (EC 3.1.3.76)]" "AB hydrolase superfamily, Epoxide hydrolase family" EPHX2 2053; "Homo sapiens (Human)" 1.87205 16 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P34972 "Cannabinoid receptor 2 (CB-2) (CB2) (hCB2) (CX5)" "G-protein coupled receptor 1 family" CNR2 1269; "Homo sapiens (Human)" 1.86868 17 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F O00748 "Cocaine esterase (EC 3.1.1.84) (Carboxylesterase 2) (CE-2) (hCE-2) (EC 3.1.1.1) (Methylumbelliferyl-acetate deacetylase 2) (EC 3.1.1.56)" "Type-B carboxylesterase/lipase family" CES2 8824; "Homo sapiens (Human)" 1.8451 18 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F O60235 "Transmembrane protease serine 11D (EC 3.4.21.-) (Airway trypsin-like protease) [Cleaved into: Transmembrane protease serine 11D non-catalytic chain; Transmembrane protease serine 11D catalytic chain]" "Peptidase S1 family" TMPRSS11D 9407; "Homo sapiens (Human)" 1.82562 19 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P00918 "Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) (Carbonic anhydrase II) (CA-II)" "Alpha-carbonic anhydrase family" CA2 760; "Homo sapiens (Human)" 1.79693 20 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P00742 "Coagulation factor X (EC 3.4.21.6) (Stuart factor) (Stuart-Prower factor) [Cleaved into: Factor X light chain; Factor X heavy chain; Activated factor Xa heavy chain]" "Peptidase S1 family" F10 2159; "Homo sapiens (Human)" 1.74969 21 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P35348 "Alpha-1A adrenergic receptor (Alpha-1A adrenoreceptor) (Alpha-1A adrenoceptor) (Alpha-1C adrenergic receptor) (Alpha-adrenergic receptor 1c)" "G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRA1A sub-subfamily" ADRA1A 148; "Homo sapiens (Human)" 1.74633 22 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F Q8NER1 "Transient receptor potential cation channel subfamily V member 1 (TrpV1) (Capsaicin receptor) (Osm-9-like TRP channel 1) (OTRPC1) (Vanilloid receptor 1)" "Transient receptor (TC 1.A.4) family, TrpV subfamily, TRPV1 sub-subfamily" TRPV1 7442; "Homo sapiens (Human)" 1.72652 23 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P28221 "5-hydroxytryptamine receptor 1D (5-HT-1D) (5-HT1D) (Serotonin 1D alpha receptor) (5-HT-1D-alpha) (Serotonin receptor 1D)" "G-protein coupled receptor 1 family" HTR1D 3352; "Homo sapiens (Human)" 1.66321 24 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F Q13639 "5-hydroxytryptamine receptor 4 (5-HT-4) (5-HT4) (Serotonin receptor 4)" "G-protein coupled receptor 1 family" HTR4 3360; "Homo sapiens (Human)" 1.65398 25 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P48067 "Sodium- and chloride-dependent glycine transporter 1 (GlyT-1) (GlyT1) (Solute carrier family 6 member 9)" "Sodium:neurotransmitter symporter (SNF) (TC 2.A.22) family, SLC6A9 subfamily" SLC6A9 6536; "Homo sapiens (Human)" 1.63792 26 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P52732 "Kinesin-like protein KIF11 (Kinesin-like protein 1) (Kinesin-like spindle protein HKSP) (Kinesin-related motor protein Eg5) (Thyroid receptor-interacting protein 5) (TR-interacting protein 5) (TRIP-5)" "TRAFAC class myosin-kinesin ATPase superfamily, Kinesin family, BimC subfamily" KIF11 3832; "Homo sapiens (Human)" 1.63217 27 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P25024 "C-X-C chemokine receptor type 1 (CXC-R1) (CXCR-1) (CDw128a) (High affinity interleukin-8 receptor A) (IL-8R A) (IL-8 receptor type 1) (CD antigen CD181)" "G-protein coupled receptor 1 family" CXCR1 3577; "Homo sapiens (Human)" 1.61328 28 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P43235 "Cathepsin K (EC 3.4.22.38) (Cathepsin O) (Cathepsin O2) (Cathepsin X)" "Peptidase C1 family" CTSK 1513; "Homo sapiens (Human)" 1.61231 29 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P29144 "Tripeptidyl-peptidase 2 (TPP-2) (EC 3.4.14.10) (Tripeptidyl aminopeptidase) (Tripeptidyl-peptidase II) (TPP-II)" "Peptidase S8 family" TPP2 7174; "Homo sapiens (Human)" 1.56512 30 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P51449 "Nuclear receptor ROR-gamma (Nuclear receptor RZR-gamma) (Nuclear receptor subfamily 1 group F member 3) (RAR-related orphan receptor C) (Retinoid-related orphan receptor-gamma)" "Nuclear hormone receptor family, NR1 subfamily" RORC 6097; "Homo sapiens (Human)" 1.55786 31 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F O00519 "Fatty-acid amide hydrolase 1 (EC 3.5.1.99) (Anandamide amidohydrolase 1) (Oleamide hydrolase 1)" "Amidase family" FAAH 2166; "Homo sapiens (Human)" 1.54591 32 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P41594 "Metabotropic glutamate receptor 5 (mGluR5)" "G-protein coupled receptor 3 family" GRM5 2915; "Homo sapiens (Human)" 1.54346 33 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P28222 "5-hydroxytryptamine receptor 1B (5-HT-1B) (5-HT1B) (S12) (Serotonin 1D beta receptor) (5-HT-1D-beta) (Serotonin receptor 1B)" "G-protein coupled receptor 1 family" HTR1B 3351; "Homo sapiens (Human)" 1.52694 34 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P41145 "Kappa-type opioid receptor (K-OR-1) (KOR-1)" "G-protein coupled receptor 1 family" OPRK1 4986; "Homo sapiens (Human)" 1.51579 35 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P07099 "Epoxide hydrolase 1 (EC 3.3.2.9) (Epoxide hydratase) (Microsomal epoxide hydrolase) (mEH)" "Peptidase S33 family" EPHX1 2052; "Homo sapiens (Human)" 1.51118 36 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P43166 "Carbonic anhydrase 7 (EC 4.2.1.1) (Carbonate dehydratase VII) (Carbonic anhydrase VII) (CA-VII)" "Alpha-carbonic anhydrase family" CA7 766; "Homo sapiens (Human)" 1.50025 37 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F Q14416 "Metabotropic glutamate receptor 2 (mGluR2)" "G-protein coupled receptor 3 family" GRM2 2912; "Homo sapiens (Human)" 1.48649 38 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P43115 "Prostaglandin E2 receptor EP3 subtype (PGE receptor EP3 subtype) (PGE2 receptor EP3 subtype) (PGE2-R) (Prostanoid EP3 receptor)" "G-protein coupled receptor 1 family" PTGER3 5733; "Homo sapiens (Human)" 1.48373 39 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P55157 "Microsomal triglyceride transfer protein large subunit" MTTP 4547; "Homo sapiens (Human)" 1.40843 40 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F Q99705 "Melanin-concentrating hormone receptor 1 (MCH receptor 1) (MCH-R1) (MCHR-1) (G-protein coupled receptor 24) (MCH-1R) (MCH1R) (MCHR) (SLC-1) (Somatostatin receptor-like protein)" "G-protein coupled receptor 1 family" MCHR1 2847; "Homo sapiens (Human)" 1.36595 41 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P21917 "D(4) dopamine receptor (D(2C) dopamine receptor) (Dopamine D4 receptor)" "G-protein coupled receptor 1 family" DRD4 1815; "Homo sapiens (Human)" 1.34582 42 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P27338 "Amine oxidase [flavin-containing] B (EC 1.4.3.4) (Monoamine oxidase type B) (MAO-B)" "Flavin monoamine oxidase family" MAOB 4129; "Homo sapiens (Human)" 1.33327 43 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P47712 "Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase); Lysophospholipase (EC 3.1.1.5)]" PLA2G4A 5321; "Homo sapiens (Human)" 1.32715 44 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P00797 "Renin (EC 3.4.23.15) (Angiotensinogenase)" "Peptidase A1 family" REN 5972; "Homo sapiens (Human)" 1.32282 45 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F Q9H244 "P2Y purinoceptor 12 (P2Y12) (ADP-glucose receptor) (ADPG-R) (P2T(AC)) (P2Y(AC)) (P2Y(cyc)) (P2Y12 platelet ADP receptor) (P2Y(ADP)) (SP1999)" "G-protein coupled receptor 1 family" P2RY12 64805; "Homo sapiens (Human)" 1.29508 46 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P35218 "Carbonic anhydrase 5A, mitochondrial (EC 4.2.1.1) (Carbonate dehydratase VA) (Carbonic anhydrase VA) (CA-VA)" "Alpha-carbonic anhydrase family" CA5A 763; "Homo sapiens (Human)" 1.28803 47 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P35968 "Vascular endothelial growth factor receptor 2 (VEGFR-2) (EC 2.7.10.1) (Fetal liver kinase 1) (FLK-1) (Kinase insert domain receptor) (KDR) (Protein-tyrosine kinase receptor flk-1) (CD antigen CD309)" "Protein kinase superfamily, Tyr protein kinase family, CSF-1/PDGF receptor subfamily" KDR 3791; "Homo sapiens (Human)" 1.26818 48 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P30542 "Adenosine receptor A1" "G-protein coupled receptor 1 family" ADORA1 134; "Homo sapiens (Human)" 1.25446 49 1 Untitled C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F P07339 "Cathepsin D (EC 3.4.23.5) [Cleaved into: Cathepsin D light chain; Cathepsin D heavy chain]" "Peptidase A1 family" CTSD 1509; "Homo sapiens (Human)" 1.23347 50