"Compound ID"	"Compound name"	"Original SMILES"	"Prepared SMILES"	"Target ID"	"Protein name"	"Protein family"	"Gene symbol"	"Gene ID"	Organism	Score	Rank
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	P48039	"Melatonin receptor type 1A (Mel-1A-R) (Mel1a receptor)"	"G-protein coupled receptor 1 family"	MTNR1A	4543;	"Homo sapiens (Human)"	2.9456	1
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	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)"	2.64707	2
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	P46663	"B1 bradykinin receptor (B1R) (BK-1 receptor)"	"G-protein coupled receptor 1 family, Bradykinin receptor subfamily, BDKRB1 sub-subfamily"	BDKRB1	623;	"Homo sapiens (Human)"	2.57676	3
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	P32246	"C-C chemokine receptor type 1 (C-C CKR-1) (CC-CKR-1) (CCR-1) (CCR1) (HM145) (LD78 receptor) (Macrophage inflammatory protein 1-alpha receptor) (MIP-1alpha-R) (RANTES-R) (CD antigen CD191)"	"G-protein coupled receptor 1 family"	CCR1	1230;	"Homo sapiens (Human)"	2.31904	4
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)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)"	2.28385	5
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	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	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	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)"	2.22199	7
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	P07477	"Trypsin-1 (EC 3.4.21.4) (Beta-trypsin) (Cationic trypsinogen) (Serine protease 1) (Trypsin I) [Cleaved into: Alpha-trypsin chain 1; Alpha-trypsin chain 2]"	"Peptidase S1 family"	PRSS1	5644;	"Homo sapiens (Human)"	2.21632	8
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)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)"	2.05334	9
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	P48147	"Prolyl endopeptidase (PE) (EC 3.4.21.26) (Post-proline cleaving enzyme)"	"Peptidase S9A family"	PREP	5550;	"Homo sapiens (Human)"	2.00352	10
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	Q99572	"P2X purinoceptor 7 (P2X7) (ATP receptor) (P2Z receptor) (Purinergic receptor)"	"P2X receptor family"	P2RX7	5027;	"Homo sapiens (Human)"	1.99327	11
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	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)"	1.86899	12
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	P25105	"Platelet-activating factor receptor (PAF-R) (PAFr)"	"G-protein coupled receptor 1 family"	PTAFR	5724;	"Homo sapiens (Human)"	1.8674	13
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	Q16236	"Nuclear factor erythroid 2-related factor 2 (NF-E2-related factor 2) (NFE2-related factor 2) (HEBP1) (Nuclear factor, erythroid derived 2, like 2)"	"BZIP family, CNC subfamily"	NFE2L2	4780;	"Homo sapiens (Human)"	1.82623	14
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	Q9UNI1	"Chymotrypsin-like elastase family member 1 (EC 3.4.21.36) (Elastase-1) (Pancreatic elastase 1)"	"Peptidase S1 family, Elastase subfamily"	CELA1	1990;	"Homo sapiens (Human)"	1.80705	15
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	P22303	"Acetylcholinesterase (AChE) (EC 3.1.1.7)"	"Type-B carboxylesterase/lipase family"	ACHE	43;	"Homo sapiens (Human)"	1.69144	16
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	P04150	"Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1)"	"Nuclear hormone receptor family, NR3 subfamily"	NR3C1	2908;	"Homo sapiens (Human)"	1.68542	17
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	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)"	1.66054	18
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	P41145	"Kappa-type opioid receptor (K-OR-1) (KOR-1)"	"G-protein coupled receptor 1 family"	OPRK1	4986;	"Homo sapiens (Human)"	1.58135	19
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	Q13363	"C-terminal-binding protein 1 (CtBP1) (EC 1.1.1.-)"	"D-isomer specific 2-hydroxyacid dehydrogenase family"	CTBP1	1487;	"Homo sapiens (Human)"	1.57947	20
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	Q9H244	"P2Y purinoceptor 12 (P2Y12) (ADP-glucose receptor) (ADPG-R) (P2T(AC)) (P2Y(AC)) (P2Y(cyc)) (P2Y12 platelet ADP receptor) (P2Y(ADP)) (SP1999)"	"G-protein coupled receptor 1 family"	P2RY12	64805;	"Homo sapiens (Human)"	1.57077	21
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	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)"	1.55882	22
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)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)"	1.53624	23
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)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)"	1.52788	24
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	P47775	"G-protein coupled receptor 12"	"G-protein coupled receptor 1 family"	GPR12	2835;	"Homo sapiens (Human)"	1.52619	25
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	P43235	"Cathepsin K (EC 3.4.22.38) (Cathepsin O) (Cathepsin O2) (Cathepsin X)"	"Peptidase C1 family"	CTSK	1513;	"Homo sapiens (Human)"	1.5256	26
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	Q86Y34	"Adhesion G protein-coupled receptor G3 (G-protein coupled receptor 97) (G-protein coupled receptor PGR26)"	"G-protein coupled receptor 2 family, Adhesion G-protein coupled receptor (ADGR) subfamily"	ADGRG3	222487;	"Homo sapiens (Human)"	1.49803	27
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	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)"	1.48043	28
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	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)"	1.4413	29
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	P09619	"Platelet-derived growth factor receptor beta (PDGF-R-beta) (PDGFR-beta) (EC 2.7.10.1) (Beta platelet-derived growth factor receptor) (Beta-type platelet-derived growth factor receptor) (CD140 antigen-like family member B) (Platelet-derived growth factor receptor 1) (PDGFR-1) (CD antigen CD140b)"	"Protein kinase superfamily, Tyr protein kinase family, CSF-1/PDGF receptor subfamily"	PDGFRB	5159;	"Homo sapiens (Human)"	1.3843	30
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	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)"	1.3744	31
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)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)"	1.33269	32
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	P10275	"Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4)"	"Nuclear hormone receptor family, NR3 subfamily"	AR	367;	"Homo sapiens (Human)"	1.3171	33
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	Q13547	"Histone deacetylase 1 (HD1) (EC 3.5.1.98)"	"Histone deacetylase family, HD type 1 subfamily"	HDAC1	3065;	"Homo sapiens (Human)"	1.29484	34
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	O75469	"Nuclear receptor subfamily 1 group I member 2 (Orphan nuclear receptor PAR1) (Orphan nuclear receptor PXR) (Pregnane X receptor) (Steroid and xenobiotic receptor) (SXR)"	"Nuclear hormone receptor family, NR1 subfamily"	NR1I2	8856;	"Homo sapiens (Human)"	1.25477	35
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	P49286	"Melatonin receptor type 1B (Mel-1B-R) (Mel1b receptor)"	"G-protein coupled receptor 1 family"	MTNR1B	4544;	"Homo sapiens (Human)"	1.24746	36
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	P06870	"Kallikrein-1 (EC 3.4.21.35) (Kidney/pancreas/salivary gland kallikrein) (Tissue kallikrein)"	"Peptidase S1 family, Kallikrein subfamily"	KLK1	3816;	"Homo sapiens (Human)"	1.18158	37
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	P35368	"Alpha-1B adrenergic receptor (Alpha-1B adrenoreceptor) (Alpha-1B adrenoceptor)"	"G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRA1B sub-subfamily"	ADRA1B	147;	"Homo sapiens (Human)"	1.18155	38
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	O43613	"Orexin receptor type 1 (Ox-1-R) (Ox1-R) (Ox1R) (Hypocretin receptor type 1)"	"G-protein coupled receptor 1 family"	HCRTR1	3061;	"Homo sapiens (Human)"	1.10912	39
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	Q9HBH1	"Peptide deformylase, mitochondrial (EC 3.5.1.88) (Polypeptide deformylase)"	"Polypeptide deformylase family"	PDF	64146;	"Homo sapiens (Human)"	1.10485	40
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	P07949	"Proto-oncogene tyrosine-protein kinase receptor Ret (EC 2.7.10.1) (Cadherin family member 12) (Proto-oncogene c-Ret) [Cleaved into: Soluble RET kinase fragment; Extracellular cell-membrane anchored RET cadherin 120 kDa fragment]"	"Protein kinase superfamily, Tyr protein kinase family"	RET	5979;	"Homo sapiens (Human)"	1.0623	41
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	P41594	"Metabotropic glutamate receptor 5 (mGluR5)"	"G-protein coupled receptor 3 family"	GRM5	2915;	"Homo sapiens (Human)"	1.0549	42
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	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)"	1.04593	43
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	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)"	1.01147	44
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	P51582	"P2Y purinoceptor 4 (P2Y4) (P2P) (Uridine nucleotide receptor) (UNR)"	"G-protein coupled receptor 1 family"	P2RY4	5030;	"Homo sapiens (Human)"	0.98847	45
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	P00352	"Retinal dehydrogenase 1 (RALDH 1) (RalDH1) (EC 1.2.1.-) (EC 1.2.1.36) (ALDH-E1) (ALHDII) (Aldehyde dehydrogenase family 1 member A1) (Aldehyde dehydrogenase, cytosolic)"	"Aldehyde dehydrogenase family"	ALDH1A1	216;	"Homo sapiens (Human)"	0.987431	46
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	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)"	0.976351	47
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)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)"	0.965723	48
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	Q9Y5N1	"Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)"	"G-protein coupled receptor 1 family"	HRH3	11255;	"Homo sapiens (Human)"	0.96058	49
1	Untitled	CN(C=O)C(=O)CSP(=S)(OC)OC	COP(=S)(SCC(=O)N(C=O)C)OC	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)"	0.948606	50