"Compound ID"	"Compound name"	"Original SMILES"	"Prepared SMILES"	"Target ID"	"Protein name"	"Protein family"	"Gene symbol"	"Gene ID"	Organism	Score	Rank
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	Q13639	"5-hydroxytryptamine receptor 4 (5-HT-4) (5-HT4) (Serotonin receptor 4)"	"G-protein coupled receptor 1 family"	HTR4	3360;	"Homo sapiens (Human)"	3.18457	1
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=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)"	2.29636	2
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	Q03426	"Mevalonate kinase (MK) (EC 2.7.1.36)"	"GHMP kinase family, Mevalonate kinase subfamily"	MVK	4598;	"Homo sapiens (Human)"	2.2336	3
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	Q9H1C0	"Lysophosphatidic acid receptor 5 (LPA receptor 5) (LPA-5) (G-protein coupled receptor 92) (G-protein coupled receptor 93)"	"G-protein coupled receptor 1 family"	LPAR5	57121;	"Homo sapiens (Human)"	1.91948	4
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	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)"	1.87891	5
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	O95399	"Urotensin-2 (Urotensin II) (U-II) (UII)"	"Urotensin-2 family"	UTS2	10911;	"Homo sapiens (Human)"	1.68998	6
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	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)"	1.66133	7
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	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)"	1.62102	8
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	P21397	"Amine oxidase [flavin-containing] A (EC 1.4.3.4) (Monoamine oxidase type A) (MAO-A)"	"Flavin monoamine oxidase family"	MAOA	4128;	"Homo sapiens (Human)"	1.55977	9
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=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)"	1.52501	10
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	P0DMS8	"Adenosine receptor A3"	"G-protein coupled receptor 1 family"	ADORA3	140;	"Homo sapiens (Human)"	1.49858	11
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	Q9Y5N1	"Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)"	"G-protein coupled receptor 1 family"	HRH3	11255;	"Homo sapiens (Human)"	1.46849	12
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	Q9GZZ6	"Neuronal acetylcholine receptor subunit alpha-10 (Nicotinic acetylcholine receptor subunit alpha-10) (NACHR alpha-10)"	"Ligand-gated ion channel (TC 1.A.9) family, Acetylcholine receptor (TC 1.A.9.1) subfamily, Alpha-10/CHRNA10 sub-subfamily"	CHRNA10	57053;	"Homo sapiens (Human)"	1.42877	13
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	Q9UGM1	"Neuronal acetylcholine receptor subunit alpha-9 (Nicotinic acetylcholine receptor subunit alpha-9) (NACHR alpha-9)"	"Ligand-gated ion channel (TC 1.A.9) family, Acetylcholine receptor (TC 1.A.9.1) subfamily, Alpha-9/CHRNA9 sub-subfamily"	CHRNA9	55584;	"Homo sapiens (Human)"	1.42877	14
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	P29466	"Caspase-1 (CASP-1) (EC 3.4.22.36) (Interleukin-1 beta convertase) (IL-1BC) (Interleukin-1 beta-converting enzyme) (ICE) (IL-1 beta-converting enzyme) (p45) [Cleaved into: Caspase-1 subunit p20; Caspase-1 subunit p10]"	"Peptidase C14A family"	CASP1	834;	"Homo sapiens (Human)"	1.41636	15
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	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)"	1.39775	16
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	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)"	1.37331	17
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	P48169	"Gamma-aminobutyric acid receptor subunit alpha-4 (GABA(A) receptor subunit alpha-4)"	"Ligand-gated ion channel (TC 1.A.9) family, Gamma-aminobutyric acid receptor (TC 1.A.9.5) subfamily, GABRA4 sub-subfamily"	GABRA4	2557;	"Homo sapiens (Human)"	1.35456	18
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	O14746	"Telomerase reverse transcriptase (EC 2.7.7.49) (HEST2) (Telomerase catalytic subunit) (Telomerase-associated protein 2) (TP2)"	"Reverse transcriptase family, Telomerase subfamily"	TERT	7015;	"Homo sapiens (Human)"	1.35413	19
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	Q8N6T7	"NAD-dependent protein deacetylase sirtuin-6 (EC 3.5.1.-) (Regulatory protein SIR2 homolog 6) (SIR2-like protein 6)"	"Sirtuin family, Class IV subfamily"	SIRT6	51548;	"Homo sapiens (Human)"	1.34439	20
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	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)"	1.31783	21
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=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)"	1.30888	22
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	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)"	1.30355	23
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	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)"	1.28859	24
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=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)"	1.26815	25
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=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)"	1.26358	26
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=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)"	1.2566	27
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	P05231	"Interleukin-6 (IL-6) (B-cell stimulatory factor 2) (BSF-2) (CTL differentiation factor) (CDF) (Hybridoma growth factor) (Interferon beta-2) (IFN-beta-2)"	"IL-6 superfamily"	IL6	3569;	"Homo sapiens (Human)"	1.25347	28
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	P16455	"Methylated-DNA--protein-cysteine methyltransferase (EC 2.1.1.63) (6-O-methylguanine-DNA methyltransferase) (MGMT) (O-6-methylguanine-DNA-alkyltransferase)"	"MGMT family"	MGMT	4255;	"Homo sapiens (Human)"	1.21998	29
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=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)"	1.20583	30
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	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)"	1.18393	31
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	P41594	"Metabotropic glutamate receptor 5 (mGluR5)"	"G-protein coupled receptor 3 family"	GRM5	2915;	"Homo sapiens (Human)"	1.16736	32
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	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)"	1.13388	33
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=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)"	1.1277	34
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	P07711	"Cathepsin L1 (EC 3.4.22.15) (Cathepsin L) (Major excreted protein) (MEP) [Cleaved into: Cathepsin L1 heavy chain; Cathepsin L1 light chain]"	"Peptidase C1 family"	CTSL	1514;	"Homo sapiens (Human)"	1.12231	35
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	P35367	"Histamine H1 receptor (H1R) (HH1R)"	"G-protein coupled receptor 1 family"	HRH1	3269;	"Homo sapiens (Human)"	1.11965	36
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	P31644	"Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A) receptor subunit alpha-5)"	"Ligand-gated ion channel (TC 1.A.9) family, Gamma-aminobutyric acid receptor (TC 1.A.9.5) subfamily, GABRA5 sub-subfamily"	GABRA5	2558;	"Homo sapiens (Human)"	1.09514	37
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	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)"	1.08846	38
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	Q15761	"Neuropeptide Y receptor type 5 (NPY5-R) (NPY-Y5 receptor) (NPYY5-R) (Y5 receptor)"	"G-protein coupled receptor 1 family"	NPY5R	4889;	"Homo sapiens (Human)"	1.07781	39
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	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)"	1.07709	40
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	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)"	1.04038	41
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	P50406	"5-hydroxytryptamine receptor 6 (5-HT-6) (5-HT6) (Serotonin receptor 6)"	"G-protein coupled receptor 1 family"	HTR6	3362;	"Homo sapiens (Human)"	1.03183	42
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	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)"	1.00658	43
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	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)"	1.00456	44
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	P07858	"Cathepsin B (EC 3.4.22.1) (APP secretase) (APPS) (Cathepsin B1) [Cleaved into: Cathepsin B light chain; Cathepsin B heavy chain]"	"Peptidase C1 family"	CTSB	1508;	"Homo sapiens (Human)"	0.986452	45
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	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)"	0.936625	46
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	P04818	"Thymidylate synthase (TS) (TSase) (EC 2.1.1.45)"	"Thymidylate synthase family"	TYMS	7298;	"Homo sapiens (Human)"	0.9362	47
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	P49286	"Melatonin receptor type 1B (Mel-1B-R) (Mel1b receptor)"	"G-protein coupled receptor 1 family"	MTNR1B	4544;	"Homo sapiens (Human)"	0.925445	48
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	P11229	"Muscarinic acetylcholine receptor M1"	"G-protein coupled receptor 1 family, Muscarinic acetylcholine receptor subfamily, CHRM1 sub-subfamily"	CHRM1	1128;	"Homo sapiens (Human)"	0.907283	49
1	Untitled	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	C=CCOC(=O)c1ccccc1C(=O)OCC=C	P18433	"Receptor-type tyrosine-protein phosphatase alpha (Protein-tyrosine phosphatase alpha) (R-PTP-alpha) (EC 3.1.3.48)"	"Protein-tyrosine phosphatase family, Receptor class 4 subfamily"	PTPRA	5786;	"Homo sapiens (Human)"	0.903634	50