"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	Q9Y5N1	"Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)"	"G-protein coupled receptor 1 family"	HRH3	11255;	"Homo sapiens (Human)"	3.62488	1
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)"	2.80087	2
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)"	2.61534	3
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)"	2.48649	4
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)"	2.43356	5
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)"	2.41479	6
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)"	2.24799	7
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)"	2.2423	8
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P50406	"5-hydroxytryptamine receptor 6 (5-HT-6) (5-HT6) (Serotonin receptor 6)"	"G-protein coupled receptor 1 family"	HTR6	3362;	"Homo sapiens (Human)"	2.19763	9
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)"	2.19366	10
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)"	2.13306	11
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)"	2.10462	12
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P35218	"Carbonic anhydrase 5A, mitochondrial (EC 4.2.1.1) (Carbonate dehydratase VA) (Carbonic anhydrase VA) (CA-VA)"	"Alpha-carbonic anhydrase family"	CA5A	763;	"Homo sapiens (Human)"	2.09873	13
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)"	2.02518	14
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)"	1.99131	15
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)"	1.89142	16
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)"	1.85406	17
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P35228	"Nitric oxide synthase, inducible (EC 1.14.13.39) (Hepatocyte NOS) (HEP-NOS) (Inducible NO synthase) (Inducible NOS) (iNOS) (NOS type II) (Peptidyl-cysteine S-nitrosylase NOS2)"	"NOS family"	NOS2	4843;	"Homo sapiens (Human)"	1.81901	18
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)"	1.80059	19
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)"	1.78727	20
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)"	1.73987	21
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P12821	"Angiotensin-converting enzyme (ACE) (EC 3.2.1.-) (EC 3.4.15.1) (Dipeptidyl carboxypeptidase I) (Kininase II) (CD antigen CD143) [Cleaved into: Angiotensin-converting enzyme, soluble form]"	"Peptidase M2 family"	ACE	1636;	"Homo sapiens (Human)"	1.73088	22
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P04150	"Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1)"	"Nuclear hormone receptor family, NR3 subfamily"	NR3C1	2908;	"Homo sapiens (Human)"	1.69397	23
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	O15554	"Intermediate conductance calcium-activated potassium channel protein 4 (SK4) (SKCa 4) (SKCa4) (IKCa1) (IK1) (KCa3.1) (KCa4) (Putative Gardos channel)"	"Potassium channel KCNN family, KCa3.1/KCNN4 subfamily"	KCNN4	3783;	"Homo sapiens (Human)"	1.60977	24
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P48067	"Sodium- and chloride-dependent glycine transporter 1 (GlyT-1) (GlyT1) (Solute carrier family 6 member 9)"	"Sodium:neurotransmitter symporter (SNF) (TC 2.A.22) family, SLC6A9 subfamily"	SLC6A9	6536;	"Homo sapiens (Human)"	1.59232	25
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	Q07869	"Peroxisome proliferator-activated receptor alpha (PPAR-alpha) (Nuclear receptor subfamily 1 group C member 1)"	"Nuclear hormone receptor family, NR1 subfamily"	PPARA	5465;	"Homo sapiens (Human)"	1.58745	26
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P51681	"C-C chemokine receptor type 5 (C-C CKR-5) (CC-CKR-5) (CCR-5) (CCR5) (CHEMR13) (HIV-1 fusion coreceptor) (CD antigen CD195)"	"G-protein coupled receptor 1 family"	CCR5	1234;	"Homo sapiens (Human)"	1.57141	27
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P30542	"Adenosine receptor A1"	"G-protein coupled receptor 1 family"	ADORA1	134;	"Homo sapiens (Human)"	1.5488	28
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)"	1.54404	29
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.5394	30
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)"	1.5359	31
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)"	1.51168	32
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P35367	"Histamine H1 receptor (H1R) (HH1R)"	"G-protein coupled receptor 1 family"	HRH1	3269;	"Homo sapiens (Human)"	1.47692	33
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)"	1.44316	34
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)"	1.43587	35
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P39900	"Macrophage metalloelastase (MME) (EC 3.4.24.65) (Macrophage elastase) (ME) (hME) (Matrix metalloproteinase-12) (MMP-12)"	"Peptidase M10A family"	MMP12	4321;	"Homo sapiens (Human)"	1.43377	36
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)"	1.41537	37
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P06401	"Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3)"	"Nuclear hormone receptor family, NR3 subfamily"	PGR	5241;	"Homo sapiens (Human)"	1.40864	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)"	1.40316	39
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)"	1.382	40
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)"	1.35536	41
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)"	1.33294	42
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P48039	"Melatonin receptor type 1A (Mel-1A-R) (Mel1a receptor)"	"G-protein coupled receptor 1 family"	MTNR1A	4543;	"Homo sapiens (Human)"	1.32258	43
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	Q9Y2D0	"Carbonic anhydrase 5B, mitochondrial (EC 4.2.1.1) (Carbonate dehydratase VB) (Carbonic anhydrase VB) (CA-VB)"	"Alpha-carbonic anhydrase family"	CA5B	11238;	"Homo sapiens (Human)"	1.30665	44
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	Q9Y5Y4	"Prostaglandin D2 receptor 2 (Chemoattractant receptor-homologous molecule expressed on Th2 cells) (G-protein coupled receptor 44) (CD antigen CD294)"	"G-protein coupled receptor 1 family"	PTGDR2	11251;	"Homo sapiens (Human)"	1.30189	45
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.30156	46
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	Q04609	"Glutamate carboxypeptidase 2 (EC 3.4.17.21) (Cell growth-inhibiting gene 27 protein) (Folate hydrolase 1) (Folylpoly-gamma-glutamate carboxypeptidase) (FGCP) (Glutamate carboxypeptidase II) (GCPII) (Membrane glutamate carboxypeptidase) (mGCP) (N-acetylated-alpha-linked acidic dipeptidase I) (NAALADase I) (Prostate-specific membrane antigen) (PSM) (PSMA) (Pteroylpoly-gamma-glutamate carboxypeptidase)"	"Peptidase M28 family, M28B subfamily"	FOLH1	2346;	"Homo sapiens (Human)"	1.29528	47
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)"	1.2829	48
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P35408	"Prostaglandin E2 receptor EP4 subtype (PGE receptor EP4 subtype) (PGE2 receptor EP4 subtype) (Prostanoid EP4 receptor)"	"G-protein coupled receptor 1 family"	PTGER4	5734;	"Homo sapiens (Human)"	1.2646	49
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.24944	50