"Compound ID"	"Compound name"	"Original SMILES"	"Prepared SMILES"	"Target ID"	"Protein name"	"Protein family"	"Gene symbol"	"Gene ID"	Organism	Score	Rank
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	P49286	"Melatonin receptor type 1B (Mel-1B-R) (Mel1b receptor)"	"G-protein coupled receptor 1 family"	MTNR1B	4544;	"Homo sapiens (Human)"	3.545	1
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	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)"	3.25316	2
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)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)"	2.22605	3
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)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)"	2.1988	4
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	P34972	"Cannabinoid receptor 2 (CB-2) (CB2) (hCB2) (CX5)"	"G-protein coupled receptor 1 family"	CNR2	1269;	"Homo sapiens (Human)"	2.14306	5
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)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)"	2.03426	6
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	P22303	"Acetylcholinesterase (AChE) (EC 3.1.1.7)"	"Type-B carboxylesterase/lipase family"	ACHE	43;	"Homo sapiens (Human)"	2.01805	7
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	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)"	1.92748	8
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	Q9Y5N1	"Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)"	"G-protein coupled receptor 1 family"	HRH3	11255;	"Homo sapiens (Human)"	1.90697	9
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)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)"	1.89544	10
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	P41594	"Metabotropic glutamate receptor 5 (mGluR5)"	"G-protein coupled receptor 3 family"	GRM5	2915;	"Homo sapiens (Human)"	1.84981	11
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	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)"	1.67543	12
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	P48039	"Melatonin receptor type 1A (Mel-1A-R) (Mel1a receptor)"	"G-protein coupled receptor 1 family"	MTNR1A	4543;	"Homo sapiens (Human)"	1.66523	13
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	P11511	"Aromatase (EC 1.14.14.14) (CYPXIX) (Cytochrome P-450AROM) (Cytochrome P450 19A1) (Estrogen synthase)"	"Cytochrome P450 family"	CYP19A1	1588;	"Homo sapiens (Human)"	1.59264	14
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	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)"	1.55984	15
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	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)"	1.55419	16
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	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)"	1.5285	17
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	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)"	1.50755	18
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)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)"	1.49546	19
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	P34998	"Corticotropin-releasing factor receptor 1 (CRF-R-1) (CRF-R1) (CRFR-1) (Corticotropin-releasing hormone receptor 1) (CRH-R-1) (CRH-R1)"	"G-protein coupled receptor 2 family"	CRHR1	104909134;1394;	"Homo sapiens (Human)"	1.45124	20
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	Q03181	"Peroxisome proliferator-activated receptor delta (PPAR-delta) (NUCI) (Nuclear hormone receptor 1) (NUC1) (Nuclear receptor subfamily 1 group C member 2) (Peroxisome proliferator-activated receptor beta) (PPAR-beta)"	"Nuclear hormone receptor family, NR1 subfamily"	PPARD	5467;	"Homo sapiens (Human)"	1.44129	21
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	P50406	"5-hydroxytryptamine receptor 6 (5-HT-6) (5-HT6) (Serotonin receptor 6)"	"G-protein coupled receptor 1 family"	HTR6	3362;	"Homo sapiens (Human)"	1.43971	22
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	Q15125	"3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (EC 5.3.3.5) (Cholestenol Delta-isomerase) (Delta(8)-Delta(7) sterol isomerase) (D8-D7 sterol isomerase) (Emopamil-binding protein)"	"EBP family"	EBP	10682;	"Homo sapiens (Human)"	1.38611	23
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	P35462	"D(3) dopamine receptor (Dopamine D3 receptor)"	"G-protein coupled receptor 1 family"	DRD3	1814;	"Homo sapiens (Human)"	1.35111	24
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	P05067	"Amyloid-beta precursor protein (APP) (ABPP) (APPI) (Alzheimer disease amyloid protein) (Amyloid precursor protein) (Amyloid-beta A4 protein) (Cerebral vascular amyloid peptide) (CVAP) (PreA4) (Protease nexin-II) (PN-II) [Cleaved into: N-APP; Soluble APP-alpha (S-APP-alpha); Soluble APP-beta (S-APP-beta); C99 (Beta-secretase C-terminal fragment) (Beta-CTF); Amyloid-beta protein 42 (Abeta42) (Beta-APP42); Amyloid-beta protein 40 (Abeta40) (Beta-APP40); C83 (Alpha-secretase C-terminal fragment) (Alpha-CTF); P3(42); P3(40); C80; Gamma-secretase C-terminal fragment 59 (Amyloid intracellular domain 59) (AICD-59) (AID(59)) (Gamma-CTF(59)); Gamma-secretase C-terminal fragment 57 (Amyloid intracellular domain 57) (AICD-57) (AID(57)) (Gamma-CTF(57)); Gamma-secretase C-terminal fragment 50 (Amyloid intracellular domain 50) (AICD-50) (AID(50)) (Gamma-CTF(50)); C31]"	"APP family"	APP	351;	"Homo sapiens (Human)"	1.34332	25
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	P45452	"Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13)"	"Peptidase M10A family"	MMP13	4322;	"Homo sapiens (Human)"	1.29416	26
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)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)"	1.29346	27
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)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)"	1.23113	28
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	Q03426	"Mevalonate kinase (MK) (EC 2.7.1.36)"	"GHMP kinase family, Mevalonate kinase subfamily"	MVK	4598;	"Homo sapiens (Human)"	1.22245	29
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	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)"	1.21702	30
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	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)"	1.21655	31
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	P41595	"5-hydroxytryptamine receptor 2B (5-HT-2B) (5-HT2B) (Serotonin receptor 2B)"	"G-protein coupled receptor 1 family"	HTR2B	3357;	"Homo sapiens (Human)"	1.1923	32
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	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)"	1.18029	33
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	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)"	1.15522	34
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)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)"	1.13758	35
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	P41143	"Delta-type opioid receptor (D-OR-1) (DOR-1)"	"G-protein coupled receptor 1 family"	OPRD1	4985;	"Homo sapiens (Human)"	1.12029	36
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	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)"	1.11786	37
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	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)"	1.09395	38
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	Q9HBW0	"Lysophosphatidic acid receptor 2 (LPA receptor 2) (LPA-2) (Lysophosphatidic acid receptor Edg-4)"	"G-protein coupled receptor 1 family"	LPAR2	9170;	"Homo sapiens (Human)"	1.08989	39
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	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)"	1.0834	40
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	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)"	1.07894	41
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	P25100	"Alpha-1D adrenergic receptor (Alpha-1A adrenergic receptor) (Alpha-1D adrenoreceptor) (Alpha-1D adrenoceptor) (Alpha-adrenergic receptor 1a)"	"G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRA1D sub-subfamily"	ADRA1D	146;	"Homo sapiens (Human)"	1.04115	42
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	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)"	1.04043	43
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	P28222	"5-hydroxytryptamine receptor 1B (5-HT-1B) (5-HT1B) (S12) (Serotonin 1D beta receptor) (5-HT-1D-beta) (Serotonin receptor 1B)"	"G-protein coupled receptor 1 family"	HTR1B	3351;	"Homo sapiens (Human)"	1.03184	44
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)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)"	1.02656	45
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	P10827	"Thyroid hormone receptor alpha (Nuclear receptor subfamily 1 group A member 1) (V-erbA-related protein 7) (EAR-7) (c-erbA-1) (c-erbA-alpha)"	"Nuclear hormone receptor family, NR1 subfamily"	THRA	7067;	"Homo sapiens (Human)"	1.0189	46
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	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)"	0.989128	47
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	P28221	"5-hydroxytryptamine receptor 1D (5-HT-1D) (5-HT1D) (Serotonin 1D alpha receptor) (5-HT-1D-alpha) (Serotonin receptor 1D)"	"G-protein coupled receptor 1 family"	HTR1D	3352;	"Homo sapiens (Human)"	0.977277	48
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	P25105	"Platelet-activating factor receptor (PAF-R) (PAFr)"	"G-protein coupled receptor 1 family"	PTAFR	5724;	"Homo sapiens (Human)"	0.976396	49
1	Untitled	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	CSc1ccc(cc1C)OP(=S)(OC)OC	Q86X55	"Histone-arginine methyltransferase CARM1 (EC 2.1.1.319) (Coactivator-associated arginine methyltransferase 1) (Protein arginine N-methyltransferase 4)"	"Class I-like SAM-binding methyltransferase superfamily, Protein arginine N-methyltransferase family"	CARM1	10498;	"Homo sapiens (Human)"	0.96756	50