"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	P50406	"5-hydroxytryptamine receptor 6 (5-HT-6) (5-HT6) (Serotonin receptor 6)"	"G-protein coupled receptor 1 family"	HTR6	3362;	"Homo sapiens (Human)"	3.28212	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)"	3.19011	2
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)"	2.91218	3
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)"	2.79566	4
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)"	2.70637	5
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)"	2.62125	6
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)"	2.57623	7
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)"	2.53959	8
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)"	2.45285	9
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)"	2.41413	10
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)"	2.34768	11
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)"	2.22635	12
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)"	2.19825	13
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)"	2.19414	14
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)"	2.18249	15
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	2.06012	16
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)"	2.01283	17
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	Q8TDV5	"Glucose-dependent insulinotropic receptor (G-protein coupled receptor 119)"	"G-protein coupled receptor 1 family"	GPR119	139760;	"Homo sapiens (Human)"	1.97724	18
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)"	1.96794	19
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)"	1.95957	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)"	1.95546	21
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P21554	"Cannabinoid receptor 1 (CB-R) (CB1) (CANN6)"	"G-protein coupled receptor 1 family"	CNR1	1268;	"Homo sapiens (Human)"	1.89269	22
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.83967	23
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P43235	"Cathepsin K (EC 3.4.22.38) (Cathepsin O) (Cathepsin O2) (Cathepsin X)"	"Peptidase C1 family"	CTSK	1513;	"Homo sapiens (Human)"	1.82638	24
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P22748	"Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonate dehydratase IV) (Carbonic anhydrase IV) (CA-IV)"	"Alpha-carbonic anhydrase family"	CA4	762;	"Homo sapiens (Human)"	1.82495	25
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P28335	"5-hydroxytryptamine receptor 2C (5-HT-2C) (5-HT2C) (5-HTR2C) (5-hydroxytryptamine receptor 1C) (5-HT-1C) (5-HT1C) (Serotonin receptor 2C)"	"G-protein coupled receptor 1 family"	HTR2C	3358;	"Homo sapiens (Human)"	1.80364	26
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P25105	"Platelet-activating factor receptor (PAF-R) (PAFr)"	"G-protein coupled receptor 1 family"	PTAFR	5724;	"Homo sapiens (Human)"	1.79408	27
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)"	1.78716	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)"	1.77645	29
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)"	1.76811	30
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)"	1.75072	31
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)"	1.72019	32
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)"	1.71635	33
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P08254	"Stromelysin-1 (SL-1) (EC 3.4.24.17) (Matrix metalloproteinase-3) (MMP-3) (Transin-1)"	"Peptidase M10A family"	MMP3	4314;	"Homo sapiens (Human)"	1.71134	34
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P30556	"Type-1 angiotensin II receptor (AT1AR) (AT1BR) (Angiotensin II type-1 receptor) (AT1)"	"G-protein coupled receptor 1 family"	AGTR1	185;	"Homo sapiens (Human)"	1.70182	35
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)"	1.6641	36
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	Q15761	"Neuropeptide Y receptor type 5 (NPY5-R) (NPY-Y5 receptor) (NPYY5-R) (Y5 receptor)"	"G-protein coupled receptor 1 family"	NPY5R	4889;	"Homo sapiens (Human)"	1.64787	37
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)"	1.6255	38
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)"	1.61274	39
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)"	1.60928	40
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	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)"	1.60142	41
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)"	1.59556	42
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)"	1.57557	43
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	Q8N1Q1	"Carbonic anhydrase 13 (EC 4.2.1.1) (Carbonate dehydratase XIII) (Carbonic anhydrase XIII) (CA-XIII)"	"Alpha-carbonic anhydrase family"	CA13	377677;	"Homo sapiens (Human)"	1.55443	44
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P29274	"Adenosine receptor A2a"	"G-protein coupled receptor 1 family"	ADORA2A	135;	"Homo sapiens (Human)"	1.53315	45
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P49768	"Presenilin-1 (PS-1) (EC 3.4.23.-) (Protein S182) [Cleaved into: Presenilin-1 NTF subunit; Presenilin-1 CTF subunit; Presenilin-1 CTF12 (PS1-CTF12)]"	"Peptidase A22A family"	PSEN1	5663;	"Homo sapiens (Human)"	1.53094	46
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P23280	"Carbonic anhydrase 6 (EC 4.2.1.1) (Carbonate dehydratase VI) (Carbonic anhydrase VI) (CA-VI) (Salivary carbonic anhydrase) (Secreted carbonic anhydrase)"	"Alpha-carbonic anhydrase family"	CA6	765;	"Homo sapiens (Human)"	1.52943	47
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P48736	"Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (PI3-kinase subunit gamma) (PI3K-gamma) (PI3Kgamma) (PtdIns-3-kinase subunit gamma) (EC 2.7.1.153) (Phosphatidylinositol 4,5-bisphosphate 3-kinase 110 kDa catalytic subunit gamma) (PtdIns-3-kinase subunit p110-gamma) (p110gamma) (Phosphoinositide-3-kinase catalytic gamma polypeptide) (Serine/threonine protein kinase PIK3CG) (EC 2.7.11.1) (p120-PI3K)"	"PI3/PI4-kinase family"	PIK3CG	5294;	"Homo sapiens (Human)"	1.49169	48
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P14902	"Indoleamine 2,3-dioxygenase 1 (IDO-1) (EC 1.13.11.52) (Indoleamine-pyrrole 2,3-dioxygenase)"	"Indoleamine 2,3-dioxygenase family"	IDO1	3620;	"Homo sapiens (Human)"	1.48865	49
1	Untitled	O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+]	O=C1[N-]S(=O)(=O)c2c1cccc2	P27815	"cAMP-specific 3',5'-cyclic phosphodiesterase 4A (EC 3.1.4.53) (DPDE2) (PDE46)"	"Cyclic nucleotide phosphodiesterase family, PDE4 subfamily"	PDE4A	5141;	"Homo sapiens (Human)"	1.48648	50