"Compound ID"	"Compound name"	"Original SMILES"	"Prepared SMILES"	"Target ID"	"Protein name"	"Protein family"	"Gene symbol"	"Gene ID"	Organism	Score	Rank
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	3.11461	1
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P45452	"Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13)"	"Peptidase M10A family"	MMP13	4322;	"Homo sapiens (Human)"	2.93862	2
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	Q12908	"Ileal sodium/bile acid cotransporter (Apical sodium-dependent bile acid transporter) (ASBT) (Ileal Na(+)/bile acid cotransporter) (Ileal sodium-dependent bile acid transporter) (IBAT) (ISBT) (Na(+)-dependent ileal bile acid transporter) (Sodium/taurocholate cotransporting polypeptide, ileal) (Solute carrier family 10 member 2)"	"Bile acid:sodium symporter (BASS) (TC 2.A.28) family"	SLC10A2	6555;	"Homo sapiens (Human)"	2.75726	3
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	2.32703	4
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	2.28815	5
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P14416	"D(2) dopamine receptor (Dopamine D2 receptor)"	"G-protein coupled receptor 1 family"	DRD2	1813;	"Homo sapiens (Human)"	2.24771	6
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	2.11149	7
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	2.07934	8
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	2.01651	9
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P22894	"Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL)"	"Peptidase M10A family"	MMP8	4317;	"Homo sapiens (Human)"	2.00552	10
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	Q99720	"Sigma non-opioid intracellular receptor 1 (Aging-associated gene 8 protein) (SR31747-binding protein) (SR-BP) (Sigma 1-type opioid receptor) (SIG-1R) (Sigma1-receptor) (Sigma1R) (hSigmaR1)"	"ERG2 family"	SIGMAR1	10280;	"Homo sapiens (Human)"	1.98008	11
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.84961	12
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	Q9Y5N1	"Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)"	"G-protein coupled receptor 1 family"	HRH3	11255;	"Homo sapiens (Human)"	1.81079	13
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	Q02083	"N-acylethanolamine-hydrolyzing acid amidase (EC 3.5.1.-) (Acid ceramidase-like protein) (N-acylsphingosine amidohydrolase-like) (ASAH-like protein) [Cleaved into: N-acylethanolamine-hydrolyzing acid amidase subunit alpha; N-acylethanolamine-hydrolyzing acid amidase subunit beta]"	"Acid ceramidase family"	NAAA	27163;	"Homo sapiens (Human)"	1.79388	14
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P41594	"Metabotropic glutamate receptor 5 (mGluR5)"	"G-protein coupled receptor 3 family"	GRM5	2915;	"Homo sapiens (Human)"	1.76187	15
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.74964	16
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.73849	17
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P00390	"Glutathione reductase, mitochondrial (GR) (GRase) (EC 1.8.1.7)"	"Class-I pyridine nucleotide-disulfide oxidoreductase family"	GSR	2936;	"Homo sapiens (Human)"	1.7106	18
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.66424	19
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.64863	20
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P42574	"Caspase-3 (CASP-3) (EC 3.4.22.56) (Apopain) (Cysteine protease CPP32) (CPP-32) (Protein Yama) (SREBP cleavage activity 1) (SCA-1) [Cleaved into: Caspase-3 subunit p17; Caspase-3 subunit p12]"	"Peptidase C14A family"	CASP3	836;	"Homo sapiens (Human)"	1.56701	21
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P78536	"Disintegrin and metalloproteinase domain-containing protein 17 (ADAM 17) (EC 3.4.24.86) (Snake venom-like protease) (TNF-alpha convertase) (TNF-alpha-converting enzyme) (CD antigen CD156b)"		ADAM17	6868;	"Homo sapiens (Human)"	1.55464	22
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	Q13547	"Histone deacetylase 1 (HD1) (EC 3.5.1.98)"	"Histone deacetylase family, HD type 1 subfamily"	HDAC1	3065;	"Homo sapiens (Human)"	1.54542	23
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.51778	24
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.51497	25
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P10275	"Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4)"	"Nuclear hormone receptor family, NR3 subfamily"	AR	367;	"Homo sapiens (Human)"	1.50249	26
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.4909	27
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	O60755	"Galanin receptor type 3 (GAL3-R) (GALR-3)"	"G-protein coupled receptor 1 family"	GALR3	8484;	"Homo sapiens (Human)"	1.45585	28
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.3914	29
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.3594	30
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P49286	"Melatonin receptor type 1B (Mel-1B-R) (Mel1b receptor)"	"G-protein coupled receptor 1 family"	MTNR1B	4544;	"Homo sapiens (Human)"	1.35043	31
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P21917	"D(4) dopamine receptor (D(2C) dopamine receptor) (Dopamine D4 receptor)"	"G-protein coupled receptor 1 family"	DRD4	1815;	"Homo sapiens (Human)"	1.32702	32
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.27859	33
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.27723	34
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P03372	"Estrogen receptor (ER) (ER-alpha) (Estradiol receptor) (Nuclear receptor subfamily 3 group A member 1)"	"Nuclear hormone receptor family, NR3 subfamily"	ESR1	2099;	"Homo sapiens (Human)"	1.21809	35
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P35348	"Alpha-1A adrenergic receptor (Alpha-1A adrenoreceptor) (Alpha-1A adrenoceptor) (Alpha-1C adrenergic receptor) (Alpha-adrenergic receptor 1c)"	"G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRA1A sub-subfamily"	ADRA1A	148;	"Homo sapiens (Human)"	1.20811	36
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P25103	"Substance-P receptor (SPR) (NK-1 receptor) (NK-1R) (Tachykinin receptor 1)"	"G-protein coupled receptor 1 family"	TACR1	6869;	"Homo sapiens (Human)"	1.18883	37
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P11413	"Glucose-6-phosphate 1-dehydrogenase (G6PD) (EC 1.1.1.49)"	"Glucose-6-phosphate dehydrogenase family"	G6PD	2539;	"Homo sapiens (Human)"	1.17519	38
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	O00519	"Fatty-acid amide hydrolase 1 (EC 3.5.1.99) (Anandamide amidohydrolase 1) (Oleamide hydrolase 1)"	"Amidase family"	FAAH	2166;	"Homo sapiens (Human)"	1.15851	39
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P08253	"72 kDa type IV collagenase (EC 3.4.24.24) (72 kDa gelatinase) (Gelatinase A) (Matrix metalloproteinase-2) (MMP-2) (TBE-1) [Cleaved into: PEX]"	"Peptidase M10A family"	MMP2	4313;	"Homo sapiens (Human)"	1.14274	40
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P32239	"Gastrin/cholecystokinin type B receptor (CCK-B receptor) (CCK-BR) (Cholecystokinin-2 receptor) (CCK2-R)"	"G-protein coupled receptor 1 family"	CCKBR	887;	"Homo sapiens (Human)"	1.13973	41
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P35462	"D(3) dopamine receptor (Dopamine D3 receptor)"	"G-protein coupled receptor 1 family"	DRD3	1814;	"Homo sapiens (Human)"	1.12345	42
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P09960	"Leukotriene A-4 hydrolase (LTA-4 hydrolase) (EC 3.3.2.6) (Leukotriene A(4) hydrolase)"	"Peptidase M1 family"	LTA4H	4048;	"Homo sapiens (Human)"	1.06187	43
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.05759	44
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.03694	45
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P41146	"Nociceptin receptor (Kappa-type 3 opioid receptor) (KOR-3) (Orphanin FQ receptor)"	"G-protein coupled receptor 1 family"	OPRL1	4987;	"Homo sapiens (Human)"	1.03653	46
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P0DMS8	"Adenosine receptor A3"	"G-protein coupled receptor 1 family"	ADORA3	140;	"Homo sapiens (Human)"	1.03481	47
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	Q13639	"5-hydroxytryptamine receptor 4 (5-HT-4) (5-HT4) (Serotonin receptor 4)"	"G-protein coupled receptor 1 family"	HTR4	3360;	"Homo sapiens (Human)"	1.02347	48
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.01838	49
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.01634	50