"Compound ID"	"Compound name"	"Original SMILES"	"Prepared SMILES"	"Target ID"	"Protein name"	"Protein family"	"Gene symbol"	"Gene ID"	Organism	Score	Rank
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	Q13547	"Histone deacetylase 1 (HD1) (EC 3.5.1.98)"	"Histone deacetylase family, HD type 1 subfamily"	HDAC1	3065;	"Homo sapiens (Human)"	3.67203	1
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	P49286	"Melatonin receptor type 1B (Mel-1B-R) (Mel1b receptor)"	"G-protein coupled receptor 1 family"	MTNR1B	4544;	"Homo sapiens (Human)"	3.3661	2
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	Q9UBL9	"P2X purinoceptor 2 (P2X2) (ATP receptor) (Purinergic receptor)"	"P2X receptor family"	P2RX2	22953;	"Homo sapiens (Human)"	2.69561	3
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	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)"	2.45413	4
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	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)"	2.3466	5
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	Q03426	"Mevalonate kinase (MK) (EC 2.7.1.36)"	"GHMP kinase family, Mevalonate kinase subfamily"	MVK	4598;	"Homo sapiens (Human)"	2.2336	6
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	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)"	2.19819	7
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	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)"	2.18915	8
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	O43570	"Carbonic anhydrase 12 (EC 4.2.1.1) (Carbonate dehydratase XII) (Carbonic anhydrase XII) (CA-XII) (Tumor antigen HOM-RCC-3.1.3)"	"Alpha-carbonic anhydrase family"	CA12	771;	"Homo sapiens (Human)"	2.18578	9
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	P48039	"Melatonin receptor type 1A (Mel-1A-R) (Mel1a receptor)"	"G-protein coupled receptor 1 family"	MTNR1A	4543;	"Homo sapiens (Human)"	2.18136	10
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	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)"	2.16558	11
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	P56373	"P2X purinoceptor 3 (P2X3) (ATP receptor) (Purinergic receptor)"	"P2X receptor family"	P2RX3	5024;	"Homo sapiens (Human)"	2.16454	12
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	P51582	"P2Y purinoceptor 4 (P2Y4) (P2P) (Uridine nucleotide receptor) (UNR)"	"G-protein coupled receptor 1 family"	P2RY4	5030;	"Homo sapiens (Human)"	2.1231	13
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	Q15077	"P2Y purinoceptor 6 (P2Y6)"	"G-protein coupled receptor 1 family"	P2RY6	5031;	"Homo sapiens (Human)"	2.11273	14
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	Q15391	"P2Y purinoceptor 14 (P2Y14) (G-protein coupled receptor 105) (UDP-glucose receptor)"	"G-protein coupled receptor 1 family"	P2RY14	9934;	"Homo sapiens (Human)"	2.06876	15
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	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)"	1.96873	16
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	P41143	"Delta-type opioid receptor (D-OR-1) (DOR-1)"	"G-protein coupled receptor 1 family"	OPRD1	4985;	"Homo sapiens (Human)"	1.93811	17
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	P03956	"Interstitial collagenase (EC 3.4.24.7) (Fibroblast collagenase) (Matrix metalloproteinase-1) (MMP-1) [Cleaved into: 22 kDa interstitial collagenase; 27 kDa interstitial collagenase]"	"Peptidase M10A family"	MMP1	4312;	"Homo sapiens (Human)"	1.93123	18
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	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)"	1.89632	19
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	Q9Y5N1	"Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)"	"G-protein coupled receptor 1 family"	HRH3	11255;	"Homo sapiens (Human)"	1.82627	20
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	P45452	"Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13)"	"Peptidase M10A family"	MMP13	4322;	"Homo sapiens (Human)"	1.78791	21
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	P28074	"Proteasome subunit beta type-5 (EC 3.4.25.1) (Macropain epsilon chain) (Multicatalytic endopeptidase complex epsilon chain) (Proteasome chain 6) (Proteasome epsilon chain) (Proteasome subunit MB1) (Proteasome subunit X)"	"Peptidase T1B family"	PSMB5	5693;	"Homo sapiens (Human)"	1.74829	22
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	P41231	"P2Y purinoceptor 2 (P2Y2) (ATP receptor) (P2U purinoceptor 1) (P2U1) (P2U receptor 1) (Purinergic receptor)"	"G-protein coupled receptor 1 family"	P2RY2	5029;	"Homo sapiens (Human)"	1.7354	23
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	Q8NER1	"Transient receptor potential cation channel subfamily V member 1 (TrpV1) (Capsaicin receptor) (Osm-9-like TRP channel 1) (OTRPC1) (Vanilloid receptor 1)"	"Transient receptor (TC 1.A.4) family, TrpV subfamily, TRPV1 sub-subfamily"	TRPV1	7442;	"Homo sapiens (Human)"	1.72231	24
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	Q14790	"Caspase-8 (CASP-8) (EC 3.4.22.61) (Apoptotic cysteine protease) (Apoptotic protease Mch-5) (CAP4) (FADD-homologous ICE/ced-3-like protease) (FADD-like ICE) (FLICE) (ICE-like apoptotic protease 5) (MORT1-associated ced-3 homolog) (MACH) [Cleaved into: Caspase-8 subunit p18; Caspase-8 subunit p10]"	"Peptidase C14A family"	CASP8	841;	"Homo sapiens (Human)"	1.70127	25
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	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)"	1.70009	26
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	O15379	"Histone deacetylase 3 (HD3) (EC 3.5.1.98) (RPD3-2) (SMAP45)"	"Histone deacetylase family, HD type 1 subfamily"	HDAC3	8841;	"Homo sapiens (Human)"	1.68419	27
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	Q92769	"Histone deacetylase 2 (HD2) (EC 3.5.1.98)"	"Histone deacetylase family, HD type 1 subfamily"	HDAC2	3066;	"Homo sapiens (Human)"	1.67651	28
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	P51149	"Ras-related protein Rab-7a"	"Small GTPase superfamily, Rab family"	RAB7A	7879;	"Homo sapiens (Human)"	1.65331	29
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	P47900	"P2Y purinoceptor 1 (P2Y1) (ADP receptor) (Purinergic receptor)"	"G-protein coupled receptor 1 family"	P2RY1	5028;	"Homo sapiens (Human)"	1.62408	30
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	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)"	1.6092	31
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	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)"	1.58836	32
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	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)"	1.57328	33
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	P12931	"Proto-oncogene tyrosine-protein kinase Src (EC 2.7.10.2) (Proto-oncogene c-Src) (pp60c-src) (p60-Src)"	"Protein kinase superfamily, Tyr protein kinase family, SRC subfamily"	SRC	6714;	"Homo sapiens (Human)"	1.56591	34
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	P00797	"Renin (EC 3.4.23.15) (Angiotensinogenase)"	"Peptidase A1 family"	REN	5972;	"Homo sapiens (Human)"	1.54971	35
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	P53602	"Diphosphomevalonate decarboxylase (EC 4.1.1.33) (Mevalonate (diphospho)decarboxylase) (MDDase) (Mevalonate pyrophosphate decarboxylase)"	"Diphosphomevalonate decarboxylase family"	MVD	4597;	"Homo sapiens (Human)"	1.53658	36
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	P25103	"Substance-P receptor (SPR) (NK-1 receptor) (NK-1R) (Tachykinin receptor 1)"	"G-protein coupled receptor 1 family"	TACR1	6869;	"Homo sapiens (Human)"	1.50094	37
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	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)"	1.42526	38
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	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)"	1.40046	39
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	P43166	"Carbonic anhydrase 7 (EC 4.2.1.1) (Carbonate dehydratase VII) (Carbonic anhydrase VII) (CA-VII)"	"Alpha-carbonic anhydrase family"	CA7	766;	"Homo sapiens (Human)"	1.3814	40
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	P07099	"Epoxide hydrolase 1 (EC 3.3.2.9) (Epoxide hydratase) (Microsomal epoxide hydrolase) (mEH)"	"Peptidase S33 family"	EPHX1	2052;	"Homo sapiens (Human)"	1.37856	41
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	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)"	1.34071	42
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	Q13639	"5-hydroxytryptamine receptor 4 (5-HT-4) (5-HT4) (Serotonin receptor 4)"	"G-protein coupled receptor 1 family"	HTR4	3360;	"Homo sapiens (Human)"	1.312	43
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	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)"	1.30996	44
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	Q9BY41	"Histone deacetylase 8 (HD8) (EC 3.5.1.98)"	"Histone deacetylase family, HD type 1 subfamily"	HDAC8	55869;	"Homo sapiens (Human)"	1.28645	45
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	Q99705	"Melanin-concentrating hormone receptor 1 (MCH receptor 1) (MCH-R1) (MCHR-1) (G-protein coupled receptor 24) (MCH-1R) (MCH1R) (MCHR) (SLC-1) (Somatostatin receptor-like protein)"	"G-protein coupled receptor 1 family"	MCHR1	2847;	"Homo sapiens (Human)"	1.2435	46
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	P30542	"Adenosine receptor A1"	"G-protein coupled receptor 1 family"	ADORA1	134;	"Homo sapiens (Human)"	1.23708	47
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	P43235	"Cathepsin K (EC 3.4.22.38) (Cathepsin O) (Cathepsin O2) (Cathepsin X)"	"Peptidase C1 family"	CTSK	1513;	"Homo sapiens (Human)"	1.21289	48
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	P30559	"Oxytocin receptor (OT-R)"	"G-protein coupled receptor 1 family, Vasopressin/oxytocin receptor subfamily"	OXTR	5021;	"Homo sapiens (Human)"	1.21089	49
1	Untitled	CC(=O)NP(=O)(OC)SC	COP(=O)(NC(=O)C)SC	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)"	1.15299	50