"Compound ID"	"Compound name"	"Original SMILES"	"Prepared SMILES"	"Target ID"	"Protein name"	"Protein family"	"Gene symbol"	"Gene ID"	Organism	Score	Rank
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P30542	"Adenosine receptor A1"	"G-protein coupled receptor 1 family"	ADORA1	134;	"Homo sapiens (Human)"	0.000743968	1
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P41594	"Metabotropic glutamate receptor 5 (mGluR5)"	"G-protein coupled receptor 3 family"	GRM5	2915;	"Homo sapiens (Human)"	0.000709311	2
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P29274	"Adenosine receptor A2a"	"G-protein coupled receptor 1 family"	ADORA2A	135;	"Homo sapiens (Human)"	0.000681626	3
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	Q9Y5N1	"Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)"	"G-protein coupled receptor 1 family"	HRH3	11255;	"Homo sapiens (Human)"	0.000661443	4
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P0DMS8	"Adenosine receptor A3"	"G-protein coupled receptor 1 family"	ADORA3	140;	"Homo sapiens (Human)"	0.00058273	5
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	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)"	0.000558393	6
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	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)"	0.000553901	7
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	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)"	0.000547246	8
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P11511	"Aromatase (EC 1.14.14.14) (CYPXIX) (Cytochrome P-450AROM) (Cytochrome P450 19A1) (Estrogen synthase)"	"Cytochrome P450 family"	CYP19A1	1588;	"Homo sapiens (Human)"	0.000545497	9
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	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)"	0.000541448	10
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P22303	"Acetylcholinesterase (AChE) (EC 3.1.1.7)"	"Type-B carboxylesterase/lipase family"	ACHE	43;	"Homo sapiens (Human)"	0.000531271	11
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P23975	"Sodium-dependent noradrenaline transporter (Norepinephrine transporter) (NET) (Solute carrier family 6 member 2)"	"Sodium:neurotransmitter symporter (SNF) (TC 2.A.22) family, SLC6A2 subfamily"	SLC6A2	6530;	"Homo sapiens (Human)"	0.000525691	12
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	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)"	0.000479125	13
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	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)"	0.000478101	14
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P29275	"Adenosine receptor A2b"	"G-protein coupled receptor 1 family"	ADORA2B	136;	"Homo sapiens (Human)"	0.000471321	15
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	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)"	0.000471092	16
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P28335	"5-hydroxytryptamine receptor 2C (5-HT-2C) (5-HT2C) (5-HTR2C) (5-hydroxytryptamine receptor 1C) (5-HT-1C) (5-HT1C) (Serotonin receptor 2C)"	"G-protein coupled receptor 1 family"	HTR2C	3358;	"Homo sapiens (Human)"	0.00046606	17
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	O00519	"Fatty-acid amide hydrolase 1 (EC 3.5.1.99) (Anandamide amidohydrolase 1) (Oleamide hydrolase 1)"	"Amidase family"	FAAH	2166;	"Homo sapiens (Human)"	0.000453429	18
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P34972	"Cannabinoid receptor 2 (CB-2) (CB2) (hCB2) (CX5)"	"G-protein coupled receptor 1 family"	CNR2	1269;	"Homo sapiens (Human)"	0.000452592	19
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	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)"	0.000447165	20
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P14416	"D(2) dopamine receptor (Dopamine D2 receptor)"	"G-protein coupled receptor 1 family"	DRD2	1813;	"Homo sapiens (Human)"	0.000446624	21
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P00374	"Dihydrofolate reductase (EC 1.5.1.3)"	"Dihydrofolate reductase family"	DHFR	1719;	"Homo sapiens (Human)"	0.000446051	22
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P05093	"Steroid 17-alpha-hydroxylase/17,20 lyase (EC 1.14.14.19) (17-alpha-hydroxyprogesterone aldolase) (EC 1.14.14.32) (CYPXVII) (Cytochrome P450 17A1) (Cytochrome P450-C17) (Cytochrome P450c17) (Steroid 17-alpha-monooxygenase)"	"Cytochrome P450 family"	CYP17A1	1586;	"Homo sapiens (Human)"	0.000444039	23
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P35354	"Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (PHS II) (Prostaglandin H2 synthase 2) (PGH synthase 2) (PGHS-2) (Prostaglandin-endoperoxide synthase 2)"	"Prostaglandin G/H synthase family"	PTGS2	5743;	"Homo sapiens (Human)"	0.000437111	24
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	Q12809	"Potassium voltage-gated channel subfamily H member 2 (Eag homolog) (Ether-a-go-go-related gene potassium channel 1) (ERG-1) (Eag-related protein 1) (Ether-a-go-go-related protein 1) (H-ERG) (hERG-1) (hERG1) (Voltage-gated potassium channel subunit Kv11.1)"	"Potassium channel family, H (Eag) (TC 1.A.1.20) subfamily, Kv11.1/KCNH2 sub-subfamily"	KCNH2	3757;	"Homo sapiens (Human)"	0.000433326	25
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P29474	"Nitric oxide synthase, endothelial (EC 1.14.13.39) (Constitutive NOS) (cNOS) (EC-NOS) (Endothelial NOS) (eNOS) (NOS type III) (NOSIII)"	"NOS family"	NOS3	4846;	"Homo sapiens (Human)"	0.000427089	26
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P09874	"Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (ADP-ribosyltransferase diphtheria toxin-like 1) (ARTD1) (DNA ADP-ribosyltransferase PARP1) (EC 2.4.2.-) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthase 1) (Protein poly-ADP-ribosyltransferase PARP1) (EC 2.4.2.-)"		PARP1	142;	"Homo sapiens (Human)"	0.000424463	27
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P10635	"Cytochrome P450 2D6 (EC 1.14.14.1) (CYPIID6) (Cholesterol 25-hydroxylase) (Cytochrome P450-DB1) (Debrisoquine 4-hydroxylase)"	"Cytochrome P450 family"	CYP2D6	1565;	"Homo sapiens (Human)"	0.000424207	28
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P35372	"Mu-type opioid receptor (M-OR-1) (MOR-1) (Mu opiate receptor) (Mu opioid receptor) (MOP) (hMOP)"	"G-protein coupled receptor 1 family"	OPRM1	4988;	"Homo sapiens (Human)"	0.00042043	29
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	Q9NUW8	"Tyrosyl-DNA phosphodiesterase 1 (Tyr-DNA phosphodiesterase 1) (EC 3.1.4.-)"	"Tyrosyl-DNA phosphodiesterase family"	TDP1	55775;	"Homo sapiens (Human)"	0.000419442	30
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P16083	"Ribosyldihydronicotinamide dehydrogenase [quinone] (EC 1.10.5.1) (NRH dehydrogenase [quinone] 2) (NRH:quinone oxidoreductase 2) (Quinone reductase 2) (QR2)"	"NAD(P)H dehydrogenase (quinone) family"	NQO2	4835;	"Homo sapiens (Human)"	0.000417813	31
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	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)"	0.000417348	32
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P08913	"Alpha-2A adrenergic receptor (Alpha-2 adrenergic receptor subtype C10) (Alpha-2A adrenoreceptor) (Alpha-2A adrenoceptor) (Alpha-2AAR)"	"G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRA2A sub-subfamily"	ADRA2A	150;	"Homo sapiens (Human)"	0.000406888	33
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P35367	"Histamine H1 receptor (H1R) (HH1R)"	"G-protein coupled receptor 1 family"	HRH1	3269;	"Homo sapiens (Human)"	0.000406396	34
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	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)"	0.000403791	35
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P41143	"Delta-type opioid receptor (D-OR-1) (DOR-1)"	"G-protein coupled receptor 1 family"	OPRD1	4985;	"Homo sapiens (Human)"	0.000402801	36
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	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)"	0.000401229	37
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P21917	"D(4) dopamine receptor (D(2C) dopamine receptor) (Dopamine D4 receptor)"	"G-protein coupled receptor 1 family"	DRD4	1815;	"Homo sapiens (Human)"	0.000399586	38
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P41145	"Kappa-type opioid receptor (K-OR-1) (KOR-1)"	"G-protein coupled receptor 1 family"	OPRK1	4986;	"Homo sapiens (Human)"	0.000399081	39
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	Q9H3N8	"Histamine H4 receptor (H4R) (HH4R) (AXOR35) (G-protein coupled receptor 105) (GPRv53) (Pfi-013) (SP9144)"	"G-protein coupled receptor 1 family"	HRH4	59340;	"Homo sapiens (Human)"	0.000396447	40
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	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)"	0.000387945	41
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P35462	"D(3) dopamine receptor (Dopamine D3 receptor)"	"G-protein coupled receptor 1 family"	DRD3	1814;	"Homo sapiens (Human)"	0.000376692	42
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	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)"	0.000376172	43
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P16473	"Thyrotropin receptor (Thyroid-stimulating hormone receptor) (TSH-R)"	"G-protein coupled receptor 1 family, FSH/LSH/TSH subfamily"	TSHR	7253;	"Homo sapiens (Human)"	0.000372137	44
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	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)"	0.000370941	45
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	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)"	0.00036992	46
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	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)"	0.000368895	47
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	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)"	0.000368695	48
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P21554	"Cannabinoid receptor 1 (CB-R) (CB1) (CANN6)"	"G-protein coupled receptor 1 family"	CNR1	1268;	"Homo sapiens (Human)"	0.000368049	49
1	Untitled	"N/1=N/C(N(C)C)=N\C1=N/Cl"	"Cl/N=C\1/N=NC(=N1)N(C)C"	P24941	"Cyclin-dependent kinase 2 (EC 2.7.11.22) (Cell division protein kinase 2) (p33 protein kinase)"	"Protein kinase superfamily, CMGC Ser/Thr protein kinase family, CDC2/CDKX subfamily"	CDK2	1017;	"Homo sapiens (Human)"	0.000367652	50