"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	P04035	"3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34)"	"HMG-CoA reductase family"	HMGCR	3156;	"Homo sapiens (Human)"	4.25601	1
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)"	3.02628	2
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P25101	"Endothelin-1 receptor (Endothelin receptor type A) (ET-A) (ETA-R) (hET-AR)"	"G-protein coupled receptor 1 family, Endothelin receptor subfamily, EDNRA sub-subfamily"	EDNRA	1909;	"Homo sapiens (Human)"	2.98743	3
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)"	2.6172	4
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)"	2.3804	5
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)"	2.36751	6
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	2.29977	7
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)"	2.17321	8
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)"	2.16914	9
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	2.13437	10
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	2.10423	11
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)"	2.04125	12
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	Q9NUW8	"Tyrosyl-DNA phosphodiesterase 1 (Tyr-DNA phosphodiesterase 1) (EC 3.1.4.-)"	"Tyrosyl-DNA phosphodiesterase family"	TDP1	55775;	"Homo sapiens (Human)"	1.94723	13
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.94706	14
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)"	1.87736	15
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.83681	16
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P34972	"Cannabinoid receptor 2 (CB-2) (CB2) (hCB2) (CX5)"	"G-protein coupled receptor 1 family"	CNR2	1269;	"Homo sapiens (Human)"	1.7971	17
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)"	1.7865	18
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)"	1.78431	19
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	Q15722	"Leukotriene B4 receptor 1 (LTB4-R 1) (LTB4-R1) (Chemoattractant receptor-like 1) (G-protein coupled receptor 16) (P2Y purinoceptor 7) (P2Y7)"	"G-protein coupled receptor 1 family"	LTB4R	1241;	"Homo sapiens (Human)"	1.76898	20
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)"	1.75989	21
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P37268	"Squalene synthase (SQS) (SS) (EC 2.5.1.21) (FPP:FPP farnesyltransferase) (Farnesyl-diphosphate farnesyltransferase)"	"Phytoene/squalene synthase family"	FDFT1	2222;	"Homo sapiens (Human)"	1.74867	22
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P41143	"Delta-type opioid receptor (D-OR-1) (DOR-1)"	"G-protein coupled receptor 1 family"	OPRD1	4985;	"Homo sapiens (Human)"	1.63922	23
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)"	1.63536	24
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P11511	"Aromatase (EC 1.14.14.14) (CYPXIX) (Cytochrome P-450AROM) (Cytochrome P450 19A1) (Estrogen synthase)"	"Cytochrome P450 family"	CYP19A1	1588;	"Homo sapiens (Human)"	1.60189	25
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P41145	"Kappa-type opioid receptor (K-OR-1) (KOR-1)"	"G-protein coupled receptor 1 family"	OPRK1	4986;	"Homo sapiens (Human)"	1.55488	26
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.52609	27
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P49841	"Glycogen synthase kinase-3 beta (GSK-3 beta) (EC 2.7.11.26) (Serine/threonine-protein kinase GSK3B) (EC 2.7.11.1)"	"Protein kinase superfamily, CMGC Ser/Thr protein kinase family, GSK-3 subfamily"	GSK3B	2932;	"Homo sapiens (Human)"	1.52574	28
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P52732	"Kinesin-like protein KIF11 (Kinesin-like protein 1) (Kinesin-like spindle protein HKSP) (Kinesin-related motor protein Eg5) (Thyroid receptor-interacting protein 5) (TR-interacting protein 5) (TRIP-5)"	"TRAFAC class myosin-kinesin ATPase superfamily, Kinesin family, BimC subfamily"	KIF11	3832;	"Homo sapiens (Human)"	1.51833	29
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.51036	30
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.50034	31
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	Q9ULX7	"Carbonic anhydrase 14 (EC 4.2.1.1) (Carbonate dehydratase XIV) (Carbonic anhydrase XIV) (CA-XIV)"	"Alpha-carbonic anhydrase family"	CA14	23632;	"Homo sapiens (Human)"	1.4949	32
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)"	1.49339	33
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P29275	"Adenosine receptor A2b"	"G-protein coupled receptor 1 family"	ADORA2B	136;	"Homo sapiens (Human)"	1.48203	34
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P27487	"Dipeptidyl peptidase 4 (EC 3.4.14.5) (ADABP) (Adenosine deaminase complexing protein 2) (ADCP-2) (Dipeptidyl peptidase IV) (DPP IV) (T-cell activation antigen CD26) (TP103) (CD antigen CD26) [Cleaved into: Dipeptidyl peptidase 4 membrane form (Dipeptidyl peptidase IV membrane form); Dipeptidyl peptidase 4 soluble form (Dipeptidyl peptidase IV soluble form)]"	"Peptidase S9B family, DPPIV subfamily"	DPP4	1803;	"Homo sapiens (Human)"	1.46891	35
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	Q16539	"Mitogen-activated protein kinase 14 (MAP kinase 14) (MAPK 14) (EC 2.7.11.24) (Cytokine suppressive anti-inflammatory drug-binding protein) (CSAID-binding protein) (CSBP) (MAP kinase MXI2) (MAX-interacting protein 2) (Mitogen-activated protein kinase p38 alpha) (MAP kinase p38 alpha) (Stress-activated protein kinase 2a) (SAPK2a)"	"Protein kinase superfamily, CMGC Ser/Thr protein kinase family, MAP kinase subfamily"	MAPK14	1432;	"Homo sapiens (Human)"	1.46834	36
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)"	1.45121	37
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P22303	"Acetylcholinesterase (AChE) (EC 3.1.1.7)"	"Type-B carboxylesterase/lipase family"	ACHE	43;	"Homo sapiens (Human)"	1.41693	38
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	Q92769	"Histone deacetylase 2 (HD2) (EC 3.5.1.98)"	"Histone deacetylase family, HD type 1 subfamily"	HDAC2	3066;	"Homo sapiens (Human)"	1.40863	39
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P30968	"Gonadotropin-releasing hormone receptor (GnRH receptor) (GnRH-R)"	"G-protein coupled receptor 1 family"	GNRHR	2798;	"Homo sapiens (Human)"	1.39189	40
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)"	1.36173	41
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)"	1.35364	42
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.34978	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)"	1.34233	44
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)"	1.33468	45
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P29371	"Neuromedin-K receptor (NKR) (NK-3 receptor) (NK-3R) (Neurokinin B receptor) (Tachykinin receptor 3)"	"G-protein coupled receptor 1 family"	TACR3	6870;	"Homo sapiens (Human)"	1.32712	46
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)"	1.30742	47
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)"	1.3071	48
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P00749	"Urokinase-type plasminogen activator (U-plasminogen activator) (uPA) (EC 3.4.21.73) [Cleaved into: Urokinase-type plasminogen activator long chain A; Urokinase-type plasminogen activator short chain A; Urokinase-type plasminogen activator chain B]"	"Peptidase S1 family"	PLAU	5328;	"Homo sapiens (Human)"	1.29841	49
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)"	1.27935	50