"Compound ID"	"Compound name"	"Original SMILES"	"Prepared SMILES"	"Target ID"	"Protein name"	"Protein family"	"Gene symbol"	"Gene ID"	Organism	Score	Rank
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	Q9Y2I1	"Nischarin (Imidazoline receptor 1) (I-1) (IR1) (Imidazoline receptor antisera-selected protein) (hIRAS) (Imidazoline-1 receptor) (I1R) (Imidazoline-1 receptor candidate protein) (I-1 receptor candidate protein) (I1R candidate protein)"		NISCH	11188;	"Homo sapiens (Human)"	2.64598	1
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	Q15661	"Tryptase alpha/beta-1 (Tryptase-1) (EC 3.4.21.59) (Tryptase I) (Tryptase alpha-1)"	"Peptidase S1 family, Tryptase subfamily"	TPSAB1	7177;	"Homo sapiens (Human)"	2.57825	2
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	Q9GZQ6	"Neuropeptide FF receptor 1 (G-protein coupled receptor 147) (RFamide-related peptide receptor OT7T022)"	"G-protein coupled receptor 1 family"	NPFFR1	64106;	"Homo sapiens (Human)"	2.52533	3
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	Q16581	"C3a anaphylatoxin chemotactic receptor (C3AR) (C3a-R)"	"G-protein coupled receptor 1 family"	C3AR1	719;	"Homo sapiens (Human)"	2.46959	4
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	P00734	"Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1; Activation peptide fragment 2; Thrombin light chain; Thrombin heavy chain]"	"Peptidase S1 family"	F2	2147;	"Homo sapiens (Human)"	2.28151	5
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	Q9Y5Y6	"Suppressor of tumorigenicity 14 protein (EC 3.4.21.109) (Matriptase) (Membrane-type serine protease 1) (MT-SP1) (Prostamin) (Serine protease 14) (Serine protease TADG-15) (Tumor-associated differentially-expressed gene 15 protein)"	"Peptidase S1 family"	ST14	6768;	"Homo sapiens (Human)"	2.25223	6
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	Q9Y5X5	"Neuropeptide FF receptor 2 (G-protein coupled receptor 74) (G-protein coupled receptor HLWAR77) (Neuropeptide G-protein coupled receptor)"	"G-protein coupled receptor 1 family"	NPFFR2	10886;	"Homo sapiens (Human)"	2.1813	7
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	P61073	"C-X-C chemokine receptor type 4 (CXC-R4) (CXCR-4) (FB22) (Fusin) (HM89) (LCR1) (Leukocyte-derived seven transmembrane domain receptor) (LESTR) (Lipopolysaccharide-associated protein 3) (LAP-3) (LPS-associated protein 3) (NPYRL) (Stromal cell-derived factor 1 receptor) (SDF-1 receptor) (CD antigen CD184)"	"G-protein coupled receptor 1 family"	CXCR4	7852;	"Homo sapiens (Human)"	2.16261	8
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	P36544	"Neuronal acetylcholine receptor subunit alpha-7"	"Ligand-gated ion channel (TC 1.A.9) family, Acetylcholine receptor (TC 1.A.9.1) subfamily, Alpha-7/CHRNA7 sub-subfamily"	CHRNA7	1139;89832;	"Homo sapiens (Human)"	2.11295	9
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	O94760	"N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (DDAH-1) (Dimethylarginine dimethylaminohydrolase 1) (EC 3.5.3.18) (DDAHI) (Dimethylargininase-1)"	"DDAH family"	DDAH1	23576;	"Homo sapiens (Human)"	2.0137	10
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	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)"	1.98526	11
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	P29475	"Nitric oxide synthase, brain (EC 1.14.13.39) (Constitutive NOS) (NC-NOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Peptidyl-cysteine S-nitrosylase NOS1) (bNOS)"	"NOS family"	NOS1	4842;	"Homo sapiens (Human)"	1.94575	12
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	P08172	"Muscarinic acetylcholine receptor M2"	"G-protein coupled receptor 1 family, Muscarinic acetylcholine receptor subfamily, CHRM2 sub-subfamily"	CHRM2	1129;	"Homo sapiens (Human)"	1.85328	13
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	Q8TCW9	"Prokineticin receptor 1 (PK-R1) (G-protein coupled receptor 73) (G-protein coupled receptor ZAQ) (GPR73a)"	"G-protein coupled receptor 1 family"	PROKR1	10887;	"Homo sapiens (Human)"	1.81528	14
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	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)"	1.67135	15
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	Q9H3N8	"Histamine H4 receptor (H4R) (HH4R) (AXOR35) (G-protein coupled receptor 105) (GPRv53) (Pfi-013) (SP9144)"	"G-protein coupled receptor 1 family"	HRH4	59340;	"Homo sapiens (Human)"	1.53965	16
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	P19634	"Sodium/hydrogen exchanger 1 (APNH) (Na(+)/H(+) antiporter, amiloride-sensitive) (Na(+)/H(+) exchanger 1) (NHE-1) (Solute carrier family 9 member 1)"	"Monovalent cation:proton antiporter 1 (CPA1) transporter (TC 2.A.36) family"	SLC9A1	6548;	"Homo sapiens (Human)"	1.359	17
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	P43681	"Neuronal acetylcholine receptor subunit alpha-4"	"Ligand-gated ion channel (TC 1.A.9) family, Acetylcholine receptor (TC 1.A.9.1) subfamily, Alpha-4/CHRNA4 sub-subfamily"	CHRNA4	1137;	"Homo sapiens (Human)"	1.35053	18
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	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)"	1.32911	19
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	Q969F8	"KiSS-1 receptor (KiSS-1R) (G-protein coupled receptor 54) (G-protein coupled receptor OT7T175) (hOT7T175) (Hypogonadotropin-1) (Kisspeptins receptor) (Metastin receptor)"	"G-protein coupled receptor 1 family"	KISS1R	84634;	"Homo sapiens (Human)"	1.31664	20
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	P11229	"Muscarinic acetylcholine receptor M1"	"G-protein coupled receptor 1 family, Muscarinic acetylcholine receptor subfamily, CHRM1 sub-subfamily"	CHRM1	1128;	"Homo sapiens (Human)"	1.27921	21
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	P08913	"Alpha-2A adrenergic receptor (Alpha-2 adrenergic receptor subtype C10) (Alpha-2A adrenoreceptor) (Alpha-2A adrenoceptor) (Alpha-2AAR)"	"G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRA2A sub-subfamily"	ADRA2A	150;	"Homo sapiens (Human)"	1.22794	22
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	P00740	"Coagulation factor IX (EC 3.4.21.22) (Christmas factor) (Plasma thromboplastin component) (PTC) [Cleaved into: Coagulation factor IXa light chain; Coagulation factor IXa heavy chain]"	"Peptidase S1 family"	F9	2158;	"Homo sapiens (Human)"	1.16161	23
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	O43497	"Voltage-dependent T-type calcium channel subunit alpha-1G (Cav3.1c) (NBR13) (Voltage-gated calcium channel subunit alpha Cav3.1)"	"Calcium channel alpha-1 subunit (TC 1.A.1.11) family, CACNA1G subfamily"	CACNA1G	8913;	"Homo sapiens (Human)"	1.11348	24
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	P09958	"Furin (EC 3.4.21.75) (Dibasic-processing enzyme) (Paired basic amino acid residue-cleaving enzyme) (PACE)"	"Peptidase S8 family, Furin subfamily"	FURIN	5045;	"Homo sapiens (Human)"	1.05976	25
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	Q9NUW8	"Tyrosyl-DNA phosphodiesterase 1 (Tyr-DNA phosphodiesterase 1) (EC 3.1.4.-)"	"Tyrosyl-DNA phosphodiesterase family"	TDP1	55775;	"Homo sapiens (Human)"	1.05668	26
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	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)"	1.05282	27
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	Q9Y5N1	"Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)"	"G-protein coupled receptor 1 family"	HRH3	11255;	"Homo sapiens (Human)"	1.05226	28
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	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)"	0.990449	29
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	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)"	0.988853	30
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	P06870	"Kallikrein-1 (EC 3.4.21.35) (Kidney/pancreas/salivary gland kallikrein) (Tissue kallikrein)"	"Peptidase S1 family, Kallikrein subfamily"	KLK1	3816;	"Homo sapiens (Human)"	0.976647	31
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	O75460	"Serine/threonine-protein kinase/endoribonuclease IRE1 (Endoplasmic reticulum-to-nucleus signaling 1) (Inositol-requiring protein 1) (hIRE1p) (Ire1-alpha) (IRE1a) [Includes: Serine/threonine-protein kinase (EC 2.7.11.1); Endoribonuclease (EC 3.1.26.-)]"	"Protein kinase superfamily, Ser/Thr protein kinase family"	ERN1	2081;	"Homo sapiens (Human)"	0.970518	32
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	Q9NRA0	"Sphingosine kinase 2 (SK 2) (SPK 2) (EC 2.7.1.91)"		SPHK2	56848;	"Homo sapiens (Human)"	0.967666	33
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	P29474	"Nitric oxide synthase, endothelial (EC 1.14.13.39) (Constitutive NOS) (cNOS) (EC-NOS) (Endothelial NOS) (eNOS) (NOS type III) (NOSIII)"	"NOS family"	NOS3	4846;	"Homo sapiens (Human)"	0.953544	34
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	P20309	"Muscarinic acetylcholine receptor M3"	"G-protein coupled receptor 1 family, Muscarinic acetylcholine receptor subfamily, CHRM3 sub-subfamily"	CHRM3	1131;	"Homo sapiens (Human)"	0.946655	35
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	P00747	"Plasminogen (EC 3.4.21.7) [Cleaved into: Plasmin heavy chain A; Activation peptide; Angiostatin; Plasmin heavy chain A, short form; Plasmin light chain B]"	"Peptidase S1 family, Plasminogen subfamily"	PLG	5340;	"Homo sapiens (Human)"	0.891975	36
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	O14786	"Neuropilin-1 (Vascular endothelial cell growth factor 165 receptor) (CD antigen CD304)"	"Neuropilin family"	NRP1	8829;	"Homo sapiens (Human)"	0.879426	37
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	Q96FL8	"Multidrug and toxin extrusion protein 1 (MATE-1) (hMATE-1) (Solute carrier family 47 member 1)"	"Multi antimicrobial extrusion (MATE) (TC 2.A.66.1) family"	SLC47A1	55244;	"Homo sapiens (Human)"	0.870616	38
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	Q04756	"Hepatocyte growth factor activator (HGF activator) (HGFA) (EC 3.4.21.-) [Cleaved into: Hepatocyte growth factor activator short chain; Hepatocyte growth factor activator long chain]"	"Peptidase S1 family"	HGFAC	3083;	"Homo sapiens (Human)"	0.853568	39
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	O60235	"Transmembrane protease serine 11D (EC 3.4.21.-) (Airway trypsin-like protease) [Cleaved into: Transmembrane protease serine 11D non-catalytic chain; Transmembrane protease serine 11D catalytic chain]"	"Peptidase S1 family"	TMPRSS11D	9407;	"Homo sapiens (Human)"	0.8504	40
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	P22303	"Acetylcholinesterase (AChE) (EC 3.1.1.7)"	"Type-B carboxylesterase/lipase family"	ACHE	43;	"Homo sapiens (Human)"	0.818954	41
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	P18825	"Alpha-2C adrenergic receptor (Alpha-2 adrenergic receptor subtype C4) (Alpha-2C adrenoreceptor) (Alpha-2C adrenoceptor) (Alpha-2CAR)"	"G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRA2C sub-subfamily"	ADRA2C	152;	"Homo sapiens (Human)"	0.811671	42
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	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)"	0.763751	43
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	P49281	"Natural resistance-associated macrophage protein 2 (NRAMP 2) (Divalent cation transporter 1) (Divalent metal transporter 1) (DMT-1) (Solute carrier family 11 member 2)"	"NRAMP family"	SLC11A2	4891;	"Homo sapiens (Human)"	0.761743	44
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	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)"	0.720279	45
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	P05981	"Serine protease hepsin (EC 3.4.21.106) (Transmembrane protease serine 1) [Cleaved into: Serine protease hepsin non-catalytic chain; Serine protease hepsin catalytic chain]"	"Peptidase S1 family"	HPN	3249;	"Homo sapiens (Human)"	0.715691	46
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	Q9NWM0	"Spermine oxidase (EC 1.5.3.16) (Polyamine oxidase 1) (PAO-1) (PAOh1)"	"Flavin monoamine oxidase family"	SMOX	54498;	"Homo sapiens (Human)"	0.663642	47
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	P25106	"Atypical chemokine receptor 3 (C-X-C chemokine receptor type 7) (CXC-R7) (CXCR-7) (Chemokine orphan receptor 1) (G-protein coupled receptor 159) (G-protein coupled receptor RDC1 homolog) (RDC-1)"	"G-protein coupled receptor 1 family, Atypical chemokine receptor subfamily"	ACKR3	57007;	"Homo sapiens (Human)"	0.659895	48
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	Q9Y5Z0	"Beta-secretase 2 (EC 3.4.23.45) (Aspartic-like protease 56 kDa) (Aspartyl protease 1) (ASP1) (Asp 1) (Beta-site amyloid precursor protein cleaving enzyme 2) (Beta-site APP cleaving enzyme 2) (Down region aspartic protease) (DRAP) (Memapsin-1) (Membrane-associated aspartic protease 1) (Theta-secretase)"	"Peptidase A1 family"	BACE2	25825;	"Homo sapiens (Human)"	0.648196	49
1	Untitled	CN(C)C(=N)NC(N)=N	CN(C(=N)NC(=N)N)C	O15244	"Solute carrier family 22 member 2 (Organic cation transporter 2) (hOCT2)"	"Major facilitator (TC 2.A.1) superfamily, Organic cation transporter (TC 2.A.1.19) family"	SLC22A2	6582;	"Homo sapiens (Human)"	0.642993	50