"Compound ID"	"Compound name"	"Original SMILES"	"Prepared SMILES"	"Target ID"	"Protein name"	"Protein family"	"Gene symbol"	"Gene ID"	Organism	Score	Rank
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	Q13639	"5-hydroxytryptamine receptor 4 (5-HT-4) (5-HT4) (Serotonin receptor 4)"	"G-protein coupled receptor 1 family"	HTR4	3360;	"Homo sapiens (Human)"	3.8082	1
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P48039	"Melatonin receptor type 1A (Mel-1A-R) (Mel1a receptor)"	"G-protein coupled receptor 1 family"	MTNR1A	4543;	"Homo sapiens (Human)"	3.64038	2
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P27487	"Dipeptidyl peptidase 4 (EC 3.4.14.5) (ADABP) (Adenosine deaminase complexing protein 2) (ADCP-2) (Dipeptidyl peptidase IV) (DPP IV) (T-cell activation antigen CD26) (TP103) (CD antigen CD26) [Cleaved into: Dipeptidyl peptidase 4 membrane form (Dipeptidyl peptidase IV membrane form); Dipeptidyl peptidase 4 soluble form (Dipeptidyl peptidase IV soluble form)]"	"Peptidase S9B family, DPPIV subfamily"	DPP4	1803;	"Homo sapiens (Human)"	3.47185	3
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	Q13255	"Metabotropic glutamate receptor 1 (mGluR1)"	"G-protein coupled receptor 3 family"	GRM1	2911;	"Homo sapiens (Human)"	3.13567	4
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P29275	"Adenosine receptor A2b"	"G-protein coupled receptor 1 family"	ADORA2B	136;	"Homo sapiens (Human)"	2.98197	5
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	Q15391	"P2Y purinoceptor 14 (P2Y14) (G-protein coupled receptor 105) (UDP-glucose receptor)"	"G-protein coupled receptor 1 family"	P2RY14	9934;	"Homo sapiens (Human)"	2.33563	6
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	Q16831	"Uridine phosphorylase 1 (UPase 1) (UrdPase 1) (EC 2.4.2.3)"	"PNP/UDP phosphorylase family"	UPP1	7378;	"Homo sapiens (Human)"	2.30516	7
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	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)"	2.28483	8
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	Q96RI0	"Proteinase-activated receptor 4 (PAR-4) (Coagulation factor II receptor-like 3) (Thrombin receptor-like 3)"	"G-protein coupled receptor 1 family"	F2RL3	9002;	"Homo sapiens (Human)"	2.07489	9
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	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)"	2.05715	10
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	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)"	1.89613	11
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P41594	"Metabotropic glutamate receptor 5 (mGluR5)"	"G-protein coupled receptor 3 family"	GRM5	2915;	"Homo sapiens (Human)"	1.88132	12
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	O43614	"Orexin receptor type 2 (Ox-2-R) (Ox2-R) (Ox2R) (Hypocretin receptor type 2)"	"G-protein coupled receptor 1 family"	HCRTR2	3062;	"Homo sapiens (Human)"	1.8588	13
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P42336	"Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3-kinase subunit alpha) (PI3K-alpha) (PI3Kalpha) (PtdIns-3-kinase subunit alpha) (EC 2.7.1.153) (Phosphatidylinositol 4,5-bisphosphate 3-kinase 110 kDa catalytic subunit alpha) (PtdIns-3-kinase subunit p110-alpha) (p110alpha) (Phosphoinositide-3-kinase catalytic alpha polypeptide) (Serine/threonine protein kinase PIK3CA) (EC 2.7.11.1)"	"PI3/PI4-kinase family"	PIK3CA	5290;	"Homo sapiens (Human)"	1.8215	14
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	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)"	1.81746	15
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	Q9Y5N1	"Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)"	"G-protein coupled receptor 1 family"	HRH3	11255;	"Homo sapiens (Human)"	1.75014	16
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	Q9H2X9	"Solute carrier family 12 member 5 (Electroneutral potassium-chloride cotransporter 2) (K-Cl cotransporter 2) (hKCC2) (Neuronal K-Cl cotransporter)"	"SLC12A transporter family"	SLC12A5	57468;	"Homo sapiens (Human)"	1.74483	17
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P49841	"Glycogen synthase kinase-3 beta (GSK-3 beta) (EC 2.7.11.26) (Serine/threonine-protein kinase GSK3B) (EC 2.7.11.1)"	"Protein kinase superfamily, CMGC Ser/Thr protein kinase family, GSK-3 subfamily"	GSK3B	2932;	"Homo sapiens (Human)"	1.71048	18
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P50406	"5-hydroxytryptamine receptor 6 (5-HT-6) (5-HT6) (Serotonin receptor 6)"	"G-protein coupled receptor 1 family"	HTR6	3362;	"Homo sapiens (Human)"	1.61917	19
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	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)"	1.60195	20
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P42338	"Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (PI3-kinase subunit beta) (PI3K-beta) (PI3Kbeta) (PtdIns-3-kinase subunit beta) (EC 2.7.1.153) (Phosphatidylinositol 4,5-bisphosphate 3-kinase 110 kDa catalytic subunit beta) (PtdIns-3-kinase subunit p110-beta) (p110beta)"	"PI3/PI4-kinase family"	PIK3CB	5291;	"Homo sapiens (Human)"	1.5752	21
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P49286	"Melatonin receptor type 1B (Mel-1B-R) (Mel1b receptor)"	"G-protein coupled receptor 1 family"	MTNR1B	4544;	"Homo sapiens (Human)"	1.57515	22
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P08581	"Hepatocyte growth factor receptor (HGF receptor) (EC 2.7.10.1) (HGF/SF receptor) (Proto-oncogene c-Met) (Scatter factor receptor) (SF receptor) (Tyrosine-protein kinase Met)"	"Protein kinase superfamily, Tyr protein kinase family"	MET	4233;	"Homo sapiens (Human)"	1.57378	23
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P30542	"Adenosine receptor A1"	"G-protein coupled receptor 1 family"	ADORA1	134;	"Homo sapiens (Human)"	1.4809	24
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	Q16539	"Mitogen-activated protein kinase 14 (MAP kinase 14) (MAPK 14) (EC 2.7.11.24) (Cytokine suppressive anti-inflammatory drug-binding protein) (CSAID-binding protein) (CSBP) (MAP kinase MXI2) (MAX-interacting protein 2) (Mitogen-activated protein kinase p38 alpha) (MAP kinase p38 alpha) (Stress-activated protein kinase 2a) (SAPK2a)"	"Protein kinase superfamily, CMGC Ser/Thr protein kinase family, MAP kinase subfamily"	MAPK14	1432;	"Homo sapiens (Human)"	1.47428	25
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	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)"	1.46042	26
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P25101	"Endothelin-1 receptor (Endothelin receptor type A) (ET-A) (ETA-R) (hET-AR)"	"G-protein coupled receptor 1 family, Endothelin receptor subfamily, EDNRA sub-subfamily"	EDNRA	1909;	"Homo sapiens (Human)"	1.40754	27
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	O00519	"Fatty-acid amide hydrolase 1 (EC 3.5.1.99) (Anandamide amidohydrolase 1) (Oleamide hydrolase 1)"	"Amidase family"	FAAH	2166;	"Homo sapiens (Human)"	1.35922	28
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	O00329	"Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (PI3-kinase subunit delta) (PI3K-delta) (PI3Kdelta) (PtdIns-3-kinase subunit delta) (EC 2.7.1.153) (Phosphatidylinositol 4,5-bisphosphate 3-kinase 110 kDa catalytic subunit delta) (PtdIns-3-kinase subunit p110-delta) (p110delta)"	"PI3/PI4-kinase family"	PIK3CD	5293;	"Homo sapiens (Human)"	1.35853	29
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	Q03426	"Mevalonate kinase (MK) (EC 2.7.1.36)"	"GHMP kinase family, Mevalonate kinase subfamily"	MVK	4598;	"Homo sapiens (Human)"	1.31064	30
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P34972	"Cannabinoid receptor 2 (CB-2) (CB2) (hCB2) (CX5)"	"G-protein coupled receptor 1 family"	CNR2	1269;	"Homo sapiens (Human)"	1.30729	31
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P46098	"5-hydroxytryptamine receptor 3A (5-HT3-A) (5-HT3A) (5-hydroxytryptamine receptor 3) (5-HT-3) (5-HT3R) (Serotonin receptor 3A) (Serotonin-gated ion channel receptor)"	"Ligand-gated ion channel (TC 1.A.9) family, 5-hydroxytryptamine receptor (TC 1.A.9.2) subfamily, HTR3A sub-subfamily"	HTR3A	3359;	"Homo sapiens (Human)"	1.27911	32
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	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)"	1.23591	33
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P21554	"Cannabinoid receptor 1 (CB-R) (CB1) (CANN6)"	"G-protein coupled receptor 1 family"	CNR1	1268;	"Homo sapiens (Human)"	1.23384	34
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P30968	"Gonadotropin-releasing hormone receptor (GnRH receptor) (GnRH-R)"	"G-protein coupled receptor 1 family"	GNRHR	2798;	"Homo sapiens (Human)"	1.23178	35
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	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)"	1.22524	36
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P22303	"Acetylcholinesterase (AChE) (EC 3.1.1.7)"	"Type-B carboxylesterase/lipase family"	ACHE	43;	"Homo sapiens (Human)"	1.20855	37
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P51679	"C-C chemokine receptor type 4 (C-C CKR-4) (CC-CKR-4) (CCR-4) (CCR4) (K5-5) (CD antigen CD194)"	"G-protein coupled receptor 1 family"	CCR4	1233;	"Homo sapiens (Human)"	1.2001	38
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	Q13547	"Histone deacetylase 1 (HD1) (EC 3.5.1.98)"	"Histone deacetylase family, HD type 1 subfamily"	HDAC1	3065;	"Homo sapiens (Human)"	1.19982	39
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	Q8NEB9	"Phosphatidylinositol 3-kinase catalytic subunit type 3 (PI3-kinase type 3) (PI3K type 3) (PtdIns-3-kinase type 3) (EC 2.7.1.137) (Phosphatidylinositol 3-kinase p100 subunit) (Phosphoinositide-3-kinase class 3) (hVps34)"	"PI3/PI4-kinase family"	PIK3C3	5289;	"Homo sapiens (Human)"	1.18245	40
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	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)"	1.14693	41
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P05177	"Cytochrome P450 1A2 (EC 1.14.14.1) (CYPIA2) (Cholesterol 25-hydroxylase) (Cytochrome P(3)450) (Cytochrome P450 4) (Cytochrome P450-P3)"	"Cytochrome P450 family"	CYP1A2	1544;	"Homo sapiens (Human)"	1.13389	42
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P09960	"Leukotriene A-4 hydrolase (LTA-4 hydrolase) (EC 3.3.2.6) (Leukotriene A(4) hydrolase)"	"Peptidase M1 family"	LTA4H	4048;	"Homo sapiens (Human)"	1.12984	43
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P21917	"D(4) dopamine receptor (D(2C) dopamine receptor) (Dopamine D4 receptor)"	"G-protein coupled receptor 1 family"	DRD4	1815;	"Homo sapiens (Human)"	1.12692	44
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	O76074	"cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE)"	"Cyclic nucleotide phosphodiesterase family"	PDE5A	8654;	"Homo sapiens (Human)"	1.11163	45
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	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)"	1.08438	46
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P35367	"Histamine H1 receptor (H1R) (HH1R)"	"G-protein coupled receptor 1 family"	HRH1	3269;	"Homo sapiens (Human)"	1.07535	47
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P16499	"Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (GMP-PDE alpha) (EC 3.1.4.35) (PDE V-B1)"	"Cyclic nucleotide phosphodiesterase family"	PDE6A	5145;	"Homo sapiens (Human)"	1.07305	48
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	Q13304	"Uracil nucleotide/cysteinyl leukotriene receptor (UDP/CysLT receptor) (G-protein coupled receptor 17) (P2Y-like receptor) (R12)"	"G-protein coupled receptor 1 family"	GPR17	2840;	"Homo sapiens (Human)"	1.0499	49
1	Untitled	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	COc1sc(=O)n(n1)CSP(=S)(OC)OC	P0DMS8	"Adenosine receptor A3"	"G-protein coupled receptor 1 family"	ADORA3	140;	"Homo sapiens (Human)"	0.952446	50