"Compound ID"	"Compound name"	"Original SMILES"	"Prepared SMILES"	"Target ID"	"Protein name"	"Protein family"	"Gene symbol"	"Gene ID"	Organism	Score	Rank
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P21964	"Catechol O-methyltransferase (EC 2.1.1.6)"	"Class I-like SAM-binding methyltransferase superfamily, Cation-dependent O-methyltransferase family"	COMT	1312;	"Homo sapiens (Human)"	3.74227	1
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	Q99808	"Equilibrative nucleoside transporter 1 (Equilibrative nitrobenzylmercaptopurine riboside-sensitive nucleoside transporter) (Equilibrative NBMPR-sensitive nucleoside transporter) (Nucleoside transporter, es-type) (Solute carrier family 29 member 1)"	"SLC29A/ENT transporter (TC 2.A.57) family"	SLC29A1	2030;	"Homo sapiens (Human)"	2.85789	2
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	Q13936	"Voltage-dependent L-type calcium channel subunit alpha-1C (Calcium channel, L type, alpha-1 polypeptide, isoform 1, cardiac muscle) (Voltage-gated calcium channel subunit alpha Cav1.2)"	"Calcium channel alpha-1 subunit (TC 1.A.1.11) family, CACNA1C subfamily"	CACNA1C	775;	"Homo sapiens (Human)"	2.76388	3
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P27815	"cAMP-specific 3',5'-cyclic phosphodiesterase 4A (EC 3.1.4.53) (DPDE2) (PDE46)"	"Cyclic nucleotide phosphodiesterase family, PDE4 subfamily"	PDE4A	5141;	"Homo sapiens (Human)"	2.17013	4
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	Q9Y5N1	"Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)"	"G-protein coupled receptor 1 family"	HRH3	11255;	"Homo sapiens (Human)"	2.14233	5
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	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)"	2.03604	6
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P49281	"Natural resistance-associated macrophage protein 2 (NRAMP 2) (Divalent cation transporter 1) (Divalent metal transporter 1) (DMT-1) (Solute carrier family 11 member 2)"	"NRAMP family"	SLC11A2	4891;	"Homo sapiens (Human)"	1.8269	7
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P00748	"Coagulation factor XII (EC 3.4.21.38) (Hageman factor) (HAF) [Cleaved into: Coagulation factor XIIa heavy chain; Beta-factor XIIa part 1; Coagulation factor XIIa light chain (Beta-factor XIIa part 2)]"	"Peptidase S1 family"	F12	2161;	"Homo sapiens (Human)"	1.77343	8
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P28039	"Acyloxyacyl hydrolase (EC 3.1.1.77) [Cleaved into: Acyloxyacyl hydrolase small subunit; Acyloxyacyl hydrolase large subunit]"		AOAH	313;	"Homo sapiens (Human)"	1.76855	9
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	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)"	1.72078	10
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	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)"	1.71062	11
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	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)"	1.63716	12
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P51677	"C-C chemokine receptor type 3 (C-C CKR-3) (CC-CKR-3) (CCR-3) (CCR3) (CKR3) (Eosinophil eotaxin receptor) (CD antigen CD193)"	"G-protein coupled receptor 1 family"	CCR3	1232;	"Homo sapiens (Human)"	1.6086	13
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P11086	"Phenylethanolamine N-methyltransferase (PNMTase) (EC 2.1.1.28) (Noradrenaline N-methyltransferase)"	"Class I-like SAM-binding methyltransferase superfamily, NNMT/PNMT/TEMT family"	PNMT	5409;	"Homo sapiens (Human)"	1.60216	14
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	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)"	1.59416	15
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P25025	"C-X-C chemokine receptor type 2 (CXC-R2) (CXCR-2) (CDw128b) (GRO/MGSA receptor) (High affinity interleukin-8 receptor B) (IL-8R B) (IL-8 receptor type 2) (CD antigen CD182)"	"G-protein coupled receptor 1 family"	CXCR2	3579;	"Homo sapiens (Human)"	1.53813	16
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	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)"	1.4772	17
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	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)"	1.47462	18
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	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)"	1.46843	19
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P11511	"Aromatase (EC 1.14.14.14) (CYPXIX) (Cytochrome P-450AROM) (Cytochrome P450 19A1) (Estrogen synthase)"	"Cytochrome P450 family"	CYP19A1	1588;	"Homo sapiens (Human)"	1.45364	20
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	Q08499	"cAMP-specific 3',5'-cyclic phosphodiesterase 4D (EC 3.1.4.53) (DPDE3) (PDE43)"	"Cyclic nucleotide phosphodiesterase family, PDE4 subfamily"	PDE4D	5144;	"Homo sapiens (Human)"	1.44236	21
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	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)"	1.44123	22
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P28336	"Neuromedin-B receptor (NMB-R) (Epididymis tissue protein Li 185a) (Neuromedin-B-preferring bombesin receptor)"	"G-protein coupled receptor 1 family"	NMBR	4829;	"Homo sapiens (Human)"	1.39845	23
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P10275	"Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4)"	"Nuclear hormone receptor family, NR3 subfamily"	AR	367;	"Homo sapiens (Human)"	1.36889	24
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P22303	"Acetylcholinesterase (AChE) (EC 3.1.1.7)"	"Type-B carboxylesterase/lipase family"	ACHE	43;	"Homo sapiens (Human)"	1.31905	25
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P34972	"Cannabinoid receptor 2 (CB-2) (CB2) (hCB2) (CX5)"	"G-protein coupled receptor 1 family"	CNR2	1269;	"Homo sapiens (Human)"	1.3129	26
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P32754	"4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27) (4-hydroxyphenylpyruvic acid oxidase) (4HPPD) (HPD) (HPPDase)"	"4HPPD family"	HPD	3242;	"Homo sapiens (Human)"	1.29515	27
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	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)"	1.28641	28
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P14061	"Estradiol 17-beta-dehydrogenase 1 (EC 1.1.1.62) (17-beta-hydroxysteroid dehydrogenase type 1) (17-beta-HSD 1) (20 alpha-hydroxysteroid dehydrogenase) (20-alpha-HSD) (E2DH) (Placental 17-beta-hydroxysteroid dehydrogenase) (Short chain dehydrogenase/reductase family 28C member 1)"	"Short-chain dehydrogenases/reductases (SDR) family"	HSD17B1	3292;	"Homo sapiens (Human)"	1.28405	29
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	Q13946	"High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A (EC 3.1.4.53) (HCP1) (TM22)"	"Cyclic nucleotide phosphodiesterase family, PDE7 subfamily"	PDE7A	5150;	"Homo sapiens (Human)"	1.25108	30
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	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)"	1.21452	31
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P41143	"Delta-type opioid receptor (D-OR-1) (DOR-1)"	"G-protein coupled receptor 1 family"	OPRD1	4985;	"Homo sapiens (Human)"	1.21253	32
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	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)"	1.20873	33
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P61073	"C-X-C chemokine receptor type 4 (CXC-R4) (CXCR-4) (FB22) (Fusin) (HM89) (LCR1) (Leukocyte-derived seven transmembrane domain receptor) (LESTR) (Lipopolysaccharide-associated protein 3) (LAP-3) (LPS-associated protein 3) (NPYRL) (Stromal cell-derived factor 1 receptor) (SDF-1 receptor) (CD antigen CD184)"	"G-protein coupled receptor 1 family"	CXCR4	7852;	"Homo sapiens (Human)"	1.16301	34
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P28062	"Proteasome subunit beta type-8 (EC 3.4.25.1) (Low molecular mass protein 7) (Macropain subunit C13) (Multicatalytic endopeptidase complex subunit C13) (Proteasome component C13) (Proteasome subunit beta-5i) (Really interesting new gene 10 protein)"	"Peptidase T1B family"	PSMB8	5696;	"Homo sapiens (Human)"	1.15368	35
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P10827	"Thyroid hormone receptor alpha (Nuclear receptor subfamily 1 group A member 1) (V-erbA-related protein 7) (EAR-7) (c-erbA-1) (c-erbA-alpha)"	"Nuclear hormone receptor family, NR1 subfamily"	THRA	7067;	"Homo sapiens (Human)"	1.14915	36
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	Q92831	"Histone acetyltransferase KAT2B (EC 2.3.1.48) (Histone acetyltransferase PCAF) (Histone acetylase PCAF) (Lysine acetyltransferase 2B) (P300/CBP-associated factor) (P/CAF) (Spermidine acetyltransferase KAT2B) (EC 2.3.1.57)"	"Acetyltransferase family, GCN5 subfamily"	KAT2B	8850;	"Homo sapiens (Human)"	1.11016	37
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P09917	"Arachidonate 5-lipoxygenase (5-LO) (5-lipoxygenase) (EC 1.13.11.34)"	"Lipoxygenase family"	ALOX5	240;	"Homo sapiens (Human)"	1.07496	38
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	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)"	1.05953	39
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P41145	"Kappa-type opioid receptor (K-OR-1) (KOR-1)"	"G-protein coupled receptor 1 family"	OPRK1	4986;	"Homo sapiens (Human)"	1.05324	40
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	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)"	1.0305	41
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P08246	"Neutrophil elastase (EC 3.4.21.37) (Bone marrow serine protease) (Elastase-2) (Human leukocyte elastase) (HLE) (Medullasin) (PMN elastase)"	"Peptidase S1 family, Elastase subfamily"	ELANE	1991;	"Homo sapiens (Human)"	1.02163	42
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P16473	"Thyrotropin receptor (Thyroid-stimulating hormone receptor) (TSH-R)"	"G-protein coupled receptor 1 family, FSH/LSH/TSH subfamily"	TSHR	7253;	"Homo sapiens (Human)"	0.98484	43
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	O60840	"Voltage-dependent L-type calcium channel subunit alpha-1F (Voltage-gated calcium channel subunit alpha Cav1.4)"	"Calcium channel alpha-1 subunit (TC 1.A.1.11) family, CACNA1F subfamily"	CACNA1F	778;	"Homo sapiens (Human)"	0.97007	44
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	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)"	0.96241	45
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	Q6P1M0	"Long-chain fatty acid transport protein 4 (FATP-4) (Fatty acid transport protein 4) (EC 6.2.1.-) (Solute carrier family 27 member 4)"	"ATP-dependent AMP-binding enzyme family"	SLC27A4	10999;	"Homo sapiens (Human)"	0.923169	46
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	Q01668	"Voltage-dependent L-type calcium channel subunit alpha-1D (Calcium channel, L type, alpha-1 polypeptide, isoform 2) (Voltage-gated calcium channel subunit alpha Cav1.3)"	"Calcium channel alpha-1 subunit (TC 1.A.1.11) family, CACNA1D subfamily"	CACNA1D	776;	"Homo sapiens (Human)"	0.904811	47
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P35462	"D(3) dopamine receptor (Dopamine D3 receptor)"	"G-protein coupled receptor 1 family"	DRD3	1814;	"Homo sapiens (Human)"	0.898452	48
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P47869	"Gamma-aminobutyric acid receptor subunit alpha-2 (GABA(A) receptor subunit alpha-2)"	"Ligand-gated ion channel (TC 1.A.9) family, Gamma-aminobutyric acid receptor (TC 1.A.9.5) subfamily, GABRA2 sub-subfamily"	GABRA2	2555;	"Homo sapiens (Human)"	0.89274	49
1	Untitled	C1=CC(=CC=C1[N+](=O)[O-])O	Oc1ccc(cc1)N(=O)=O	P30550	"Gastrin-releasing peptide receptor (GRP-R) (GRP-preferring bombesin receptor)"	"G-protein coupled receptor 1 family"	GRPR	2925;	"Homo sapiens (Human)"	0.891295	50