"Compound ID"	"Compound name"	"Original SMILES"	"Prepared SMILES"	"Target ID"	"Protein name"	"Protein family"	"Gene symbol"	"Gene ID"	Organism	Score	Rank
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	O00481	"Butyrophilin subfamily 3 member A1 (CD antigen CD277)"	"Immunoglobulin superfamily, BTN/MOG family"	BTN3A1	11119;	"Homo sapiens (Human)"	3.26761	1
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	O00519	"Fatty-acid amide hydrolase 1 (EC 3.5.1.99) (Anandamide amidohydrolase 1) (Oleamide hydrolase 1)"	"Amidase family"	FAAH	2166;	"Homo sapiens (Human)"	3.1739	2
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P49286	"Melatonin receptor type 1B (Mel-1B-R) (Mel1b receptor)"	"G-protein coupled receptor 1 family"	MTNR1B	4544;	"Homo sapiens (Human)"	2.87381	3
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P19099	"Cytochrome P450 11B2, mitochondrial (Aldosterone synthase) (ALDOS) (EC 1.14.15.4) (EC 1.14.15.5) (Aldosterone-synthesizing enzyme) (CYPXIB2) (Cytochrome P-450Aldo) (Cytochrome P-450C18) (Steroid 18-hydroxylase)"	"Cytochrome P450 family"	CYP11B2	1585;	"Homo sapiens (Human)"	2.54931	4
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	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)"	2.49343	5
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P48039	"Melatonin receptor type 1A (Mel-1A-R) (Mel1a receptor)"	"G-protein coupled receptor 1 family"	MTNR1A	4543;	"Homo sapiens (Human)"	2.48145	6
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P47900	"P2Y purinoceptor 1 (P2Y1) (ADP receptor) (Purinergic receptor)"	"G-protein coupled receptor 1 family"	P2RY1	5028;	"Homo sapiens (Human)"	2.47491	7
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P06276	"Cholinesterase (EC 3.1.1.8) (Acylcholine acylhydrolase) (Butyrylcholine esterase) (Choline esterase II) (Pseudocholinesterase)"	"Type-B carboxylesterase/lipase family"	BCHE	590;	"Homo sapiens (Human)"	2.31426	8
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P00915	"Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) (Carbonic anhydrase I) (CA-I)"	"Alpha-carbonic anhydrase family"	CA1	759;	"Homo sapiens (Human)"	2.18546	9
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	Q13547	"Histone deacetylase 1 (HD1) (EC 3.5.1.98)"	"Histone deacetylase family, HD type 1 subfamily"	HDAC1	3065;	"Homo sapiens (Human)"	2.16823	10
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P03372	"Estrogen receptor (ER) (ER-alpha) (Estradiol receptor) (Nuclear receptor subfamily 3 group A member 1)"	"Nuclear hormone receptor family, NR3 subfamily"	ESR1	2099;	"Homo sapiens (Human)"	2.15898	11
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P07550	"Beta-2 adrenergic receptor (Beta-2 adrenoreceptor) (Beta-2 adrenoceptor)"	"G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRB2 sub-subfamily"	ADRB2	154;	"Homo sapiens (Human)"	2.13939	12
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	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)"	2.09117	13
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P12821	"Angiotensin-converting enzyme (ACE) (EC 3.2.1.-) (EC 3.4.15.1) (Dipeptidyl carboxypeptidase I) (Kininase II) (CD antigen CD143) [Cleaved into: Angiotensin-converting enzyme, soluble form]"	"Peptidase M2 family"	ACE	1636;	"Homo sapiens (Human)"	2.07016	14
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	Q92731	"Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2)"	"Nuclear hormone receptor family, NR3 subfamily"	ESR2	2100;	"Homo sapiens (Human)"	2.0203	15
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	Q99720	"Sigma non-opioid intracellular receptor 1 (Aging-associated gene 8 protein) (SR31747-binding protein) (SR-BP) (Sigma 1-type opioid receptor) (SIG-1R) (Sigma1-receptor) (Sigma1R) (hSigmaR1)"	"ERG2 family"	SIGMAR1	10280;	"Homo sapiens (Human)"	1.92821	16
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P45452	"Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13)"	"Peptidase M10A family"	MMP13	4322;	"Homo sapiens (Human)"	1.91629	17
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P10275	"Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4)"	"Nuclear hormone receptor family, NR3 subfamily"	AR	367;	"Homo sapiens (Human)"	1.87561	18
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P22303	"Acetylcholinesterase (AChE) (EC 3.1.1.7)"	"Type-B carboxylesterase/lipase family"	ACHE	43;	"Homo sapiens (Human)"	1.81918	19
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P14416	"D(2) dopamine receptor (Dopamine D2 receptor)"	"G-protein coupled receptor 1 family"	DRD2	1813;	"Homo sapiens (Human)"	1.65853	20
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P11511	"Aromatase (EC 1.14.14.14) (CYPXIX) (Cytochrome P-450AROM) (Cytochrome P450 19A1) (Estrogen synthase)"	"Cytochrome P450 family"	CYP19A1	1588;	"Homo sapiens (Human)"	1.64698	21
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	Q16790	"Carbonic anhydrase 9 (EC 4.2.1.1) (Carbonate dehydratase IX) (Carbonic anhydrase IX) (CA-IX) (CAIX) (Membrane antigen MN) (P54/58N) (Renal cell carcinoma-associated antigen G250) (RCC-associated antigen G250) (pMW1)"	"Alpha-carbonic anhydrase family"	CA9	768;	"Homo sapiens (Human)"	1.60034	22
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P08908	"5-hydroxytryptamine receptor 1A (5-HT-1A) (5-HT1A) (G-21) (Serotonin receptor 1A)"	"G-protein coupled receptor 1 family, 5-hydroxytryptamine receptor subfamily, HTR1A sub-subfamily"	HTR1A	3350;	"Homo sapiens (Human)"	1.56805	23
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	Q13639	"5-hydroxytryptamine receptor 4 (5-HT-4) (5-HT4) (Serotonin receptor 4)"	"G-protein coupled receptor 1 family"	HTR4	3360;	"Homo sapiens (Human)"	1.51161	24
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P37268	"Squalene synthase (SQS) (SS) (EC 2.5.1.21) (FPP:FPP farnesyltransferase) (Farnesyl-diphosphate farnesyltransferase)"	"Phytoene/squalene synthase family"	FDFT1	2222;	"Homo sapiens (Human)"	1.48903	25
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P30542	"Adenosine receptor A1"	"G-protein coupled receptor 1 family"	ADORA1	134;	"Homo sapiens (Human)"	1.41438	26
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P43235	"Cathepsin K (EC 3.4.22.38) (Cathepsin O) (Cathepsin O2) (Cathepsin X)"	"Peptidase C1 family"	CTSK	1513;	"Homo sapiens (Human)"	1.4116	27
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P35367	"Histamine H1 receptor (H1R) (HH1R)"	"G-protein coupled receptor 1 family"	HRH1	3269;	"Homo sapiens (Human)"	1.40631	28
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P34972	"Cannabinoid receptor 2 (CB-2) (CB2) (hCB2) (CX5)"	"G-protein coupled receptor 1 family"	CNR2	1269;	"Homo sapiens (Human)"	1.36946	29
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	Q15077	"P2Y purinoceptor 6 (P2Y6)"	"G-protein coupled receptor 1 family"	P2RY6	5031;	"Homo sapiens (Human)"	1.31514	30
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	Q15722	"Leukotriene B4 receptor 1 (LTB4-R 1) (LTB4-R1) (Chemoattractant receptor-like 1) (G-protein coupled receptor 16) (P2Y purinoceptor 7) (P2Y7)"	"G-protein coupled receptor 1 family"	LTB4R	1241;	"Homo sapiens (Human)"	1.31414	31
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	Q9UBY5	"Lysophosphatidic acid receptor 3 (LPA receptor 3) (LPA-3) (Lysophosphatidic acid receptor Edg-7)"	"G-protein coupled receptor 1 family"	LPAR3	23566;	"Homo sapiens (Human)"	1.30932	32
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P48449	"Lanosterol synthase (EC 5.4.99.7) (2,3-epoxysqualene--lanosterol cyclase) (Oxidosqualene--lanosterol cyclase) (OSC) (hOSC)"	"Terpene cyclase/mutase family"	LSS	4047;	"Homo sapiens (Human)"	1.30447	33
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	Q9Y5N1	"Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)"	"G-protein coupled receptor 1 family"	HRH3	11255;	"Homo sapiens (Human)"	1.28519	34
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P14867	"Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) receptor subunit alpha-1)"	"Ligand-gated ion channel (TC 1.A.9) family, Gamma-aminobutyric acid receptor (TC 1.A.9.5) subfamily, GABRA1 sub-subfamily"	GABRA1	2554;	"Homo sapiens (Human)"	1.2479	35
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P28223	"5-hydroxytryptamine receptor 2A (5-HT-2) (5-HT-2A) (Serotonin receptor 2A)"	"G-protein coupled receptor 1 family"	HTR2A	3356;	"Homo sapiens (Human)"	1.24042	36
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P15538	"Cytochrome P450 11B1, mitochondrial (CYPXIB1) (Cytochrome P-450c11) (Cytochrome P450C11) (Steroid 11-beta-hydroxylase) (EC 1.14.15.4)"	"Cytochrome P450 family"	CYP11B1	1584;	"Homo sapiens (Human)"	1.23051	37
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	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)"	1.20481	38
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	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)"	1.18477	39
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	Q92769	"Histone deacetylase 2 (HD2) (EC 3.5.1.98)"	"Histone deacetylase family, HD type 1 subfamily"	HDAC2	3066;	"Homo sapiens (Human)"	1.17452	40
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P35228	"Nitric oxide synthase, inducible (EC 1.14.13.39) (Hepatocyte NOS) (HEP-NOS) (Inducible NO synthase) (Inducible NOS) (iNOS) (NOS type II) (Peptidyl-cysteine S-nitrosylase NOS2)"	"NOS family"	NOS2	4843;	"Homo sapiens (Human)"	1.16652	41
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	Q01959	"Sodium-dependent dopamine transporter (DA transporter) (DAT) (Solute carrier family 6 member 3)"	"Sodium:neurotransmitter symporter (SNF) (TC 2.A.22) family, SLC6A3 subfamily"	SLC6A3	6531;	"Homo sapiens (Human)"	1.15839	42
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P37231	"Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group C member 3)"	"Nuclear hormone receptor family, NR1 subfamily"	PPARG	5468;	"Homo sapiens (Human)"	1.14076	43
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	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)"	1.12517	44
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P78527	"DNA-dependent protein kinase catalytic subunit (DNA-PK catalytic subunit) (DNA-PKcs) (EC 2.7.11.1) (DNPK1) (p460)"	"PI3/PI4-kinase family"	PRKDC	5591;	"Homo sapiens (Human)"	1.11115	45
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P08684	"Cytochrome P450 3A4 (EC 1.14.14.-) (1,8-cineole 2-exo-monooxygenase) (EC 1.14.14.56) (Albendazole monooxygenase (sulfoxide-forming)) (EC 1.14.14.73) (Albendazole sulfoxidase) (CYPIIIA3) (CYPIIIA4) (Cholesterol 25-hydroxylase) (EC 1.14.14.-) (Cytochrome P450 3A3) (Cytochrome P450 HLp) (Cytochrome P450 NF-25) (Cytochrome P450-PCN1) (Nifedipine oxidase) (Quinine 3-monooxygenase) (EC 1.14.14.55) (Taurochenodeoxycholate 6-alpha-hydroxylase) (EC 1.14.14.-)"	"Cytochrome P450 family"	CYP3A4	1576;	"Homo sapiens (Human)"	1.11086	46
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P29475	"Nitric oxide synthase, brain (EC 1.14.13.39) (Constitutive NOS) (NC-NOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Peptidyl-cysteine S-nitrosylase NOS1) (bNOS)"	"NOS family"	NOS1	4842;	"Homo sapiens (Human)"	1.10255	47
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P05067	"Amyloid-beta precursor protein (APP) (ABPP) (APPI) (Alzheimer disease amyloid protein) (Amyloid precursor protein) (Amyloid-beta A4 protein) (Cerebral vascular amyloid peptide) (CVAP) (PreA4) (Protease nexin-II) (PN-II) [Cleaved into: N-APP; Soluble APP-alpha (S-APP-alpha); Soluble APP-beta (S-APP-beta); C99 (Beta-secretase C-terminal fragment) (Beta-CTF); Amyloid-beta protein 42 (Abeta42) (Beta-APP42); Amyloid-beta protein 40 (Abeta40) (Beta-APP40); C83 (Alpha-secretase C-terminal fragment) (Alpha-CTF); P3(42); P3(40); C80; Gamma-secretase C-terminal fragment 59 (Amyloid intracellular domain 59) (AICD-59) (AID(59)) (Gamma-CTF(59)); Gamma-secretase C-terminal fragment 57 (Amyloid intracellular domain 57) (AICD-57) (AID(57)) (Gamma-CTF(57)); Gamma-secretase C-terminal fragment 50 (Amyloid intracellular domain 50) (AICD-50) (AID(50)) (Gamma-CTF(50)); C31]"	"APP family"	APP	351;	"Homo sapiens (Human)"	1.06747	48
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P31645	"Sodium-dependent serotonin transporter (SERT) (5HT transporter) (5HTT) (Solute carrier family 6 member 4)"	"Sodium:neurotransmitter symporter (SNF) (TC 2.A.22) family, SLC6A4 subfamily"	SLC6A4	6532;	"Homo sapiens (Human)"	1.06619	49
1	Untitled	CCOP(=S)(CC)SC1=CC=CC=C1	CCP(=S)(Sc1ccccc1)OCC	P50406	"5-hydroxytryptamine receptor 6 (5-HT-6) (5-HT6) (Serotonin receptor 6)"	"G-protein coupled receptor 1 family"	HTR6	3362;	"Homo sapiens (Human)"	1.06594	50