"Compound ID"	"Compound name"	"Original SMILES"	"Prepared SMILES"	"Target ID"	"Protein name"	"Protein family"	"Gene symbol"	"Gene ID"	Organism	Score	Rank
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P14867	"Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) receptor subunit alpha-1)"	"Ligand-gated ion channel (TC 1.A.9) family, Gamma-aminobutyric acid receptor (TC 1.A.9.5) subfamily, GABRA1 sub-subfamily"	GABRA1	2554;	"Homo sapiens (Human)"	3.86508	1
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P07550	"Beta-2 adrenergic receptor (Beta-2 adrenoreceptor) (Beta-2 adrenoceptor)"	"G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRB2 sub-subfamily"	ADRB2	154;	"Homo sapiens (Human)"	3.34477	2
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P0DMS8	"Adenosine receptor A3"	"G-protein coupled receptor 1 family"	ADORA3	140;	"Homo sapiens (Human)"	2.85879	3
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P49286	"Melatonin receptor type 1B (Mel-1B-R) (Mel1b receptor)"	"G-protein coupled receptor 1 family"	MTNR1B	4544;	"Homo sapiens (Human)"	2.50853	4
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P47869	"Gamma-aminobutyric acid receptor subunit alpha-2 (GABA(A) receptor subunit alpha-2)"	"Ligand-gated ion channel (TC 1.A.9) family, Gamma-aminobutyric acid receptor (TC 1.A.9.5) subfamily, GABRA2 sub-subfamily"	GABRA2	2555;	"Homo sapiens (Human)"	2.43605	5
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	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)"	2.43525	6
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P41595	"5-hydroxytryptamine receptor 2B (5-HT-2B) (5-HT2B) (Serotonin receptor 2B)"	"G-protein coupled receptor 1 family"	HTR2B	3357;	"Homo sapiens (Human)"	2.30893	7
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P34903	"Gamma-aminobutyric acid receptor subunit alpha-3 (GABA(A) receptor subunit alpha-3)"	"Ligand-gated ion channel (TC 1.A.9) family, Gamma-aminobutyric acid receptor (TC 1.A.9.5) subfamily, GABRA3 sub-subfamily"	GABRA3	2556;	"Homo sapiens (Human)"	2.30548	8
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	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)"	2.14095	9
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	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)"	2.0465	10
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P13945	"Beta-3 adrenergic receptor (Beta-3 adrenoreceptor) (Beta-3 adrenoceptor)"	"G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRB3 sub-subfamily"	ADRB3	155;	"Homo sapiens (Human)"	2.04399	11
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	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)"	2.02348	12
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	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)"	1.91511	13
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P41145	"Kappa-type opioid receptor (K-OR-1) (KOR-1)"	"G-protein coupled receptor 1 family"	OPRK1	4986;	"Homo sapiens (Human)"	1.91213	14
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	O14757	"Serine/threonine-protein kinase Chk1 (EC 2.7.11.1) (CHK1 checkpoint homolog) (Cell cycle checkpoint kinase) (Checkpoint kinase-1)"	"Protein kinase superfamily, CAMK Ser/Thr protein kinase family, NIM1 subfamily"	CHEK1	1111;	"Homo sapiens (Human)"	1.83869	15
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P30542	"Adenosine receptor A1"	"G-protein coupled receptor 1 family"	ADORA1	134;	"Homo sapiens (Human)"	1.82086	16
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P21917	"D(4) dopamine receptor (D(2C) dopamine receptor) (Dopamine D4 receptor)"	"G-protein coupled receptor 1 family"	DRD4	1815;	"Homo sapiens (Human)"	1.81576	17
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	Q9Y5N1	"Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)"	"G-protein coupled receptor 1 family"	HRH3	11255;	"Homo sapiens (Human)"	1.76064	18
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P31644	"Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A) receptor subunit alpha-5)"	"Ligand-gated ion channel (TC 1.A.9) family, Gamma-aminobutyric acid receptor (TC 1.A.9.5) subfamily, GABRA5 sub-subfamily"	GABRA5	2558;	"Homo sapiens (Human)"	1.74924	19
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	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)"	1.72125	20
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P08588	"Beta-1 adrenergic receptor (Beta-1 adrenoreceptor) (Beta-1 adrenoceptor)"	"G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRB1 sub-subfamily"	ADRB1	153;	"Homo sapiens (Human)"	1.70369	21
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P14416	"D(2) dopamine receptor (Dopamine D2 receptor)"	"G-protein coupled receptor 1 family"	DRD2	1813;	"Homo sapiens (Human)"	1.67976	22
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	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)"	1.61444	23
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P05177	"Cytochrome P450 1A2 (EC 1.14.14.1) (CYPIA2) (Cholesterol 25-hydroxylase) (Cytochrome P(3)450) (Cytochrome P450 4) (Cytochrome P450-P3)"	"Cytochrome P450 family"	CYP1A2	1544;	"Homo sapiens (Human)"	1.61248	24
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	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)"	1.59943	25
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P10721	"Mast/stem cell growth factor receptor Kit (SCFR) (EC 2.7.10.1) (Piebald trait protein) (PBT) (Proto-oncogene c-Kit) (Tyrosine-protein kinase Kit) (p145 c-kit) (v-kit Hardy-Zuckerman 4 feline sarcoma viral oncogene homolog) (CD antigen CD117)"	"Protein kinase superfamily, Tyr protein kinase family, CSF-1/PDGF receptor subfamily"	KIT	3815;	"Homo sapiens (Human)"	1.55891	26
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P50406	"5-hydroxytryptamine receptor 6 (5-HT-6) (5-HT6) (Serotonin receptor 6)"	"G-protein coupled receptor 1 family"	HTR6	3362;	"Homo sapiens (Human)"	1.55031	27
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	Q13547	"Histone deacetylase 1 (HD1) (EC 3.5.1.98)"	"Histone deacetylase family, HD type 1 subfamily"	HDAC1	3065;	"Homo sapiens (Human)"	1.43701	28
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P48039	"Melatonin receptor type 1A (Mel-1A-R) (Mel1a receptor)"	"G-protein coupled receptor 1 family"	MTNR1A	4543;	"Homo sapiens (Human)"	1.41859	29
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P34969	"5-hydroxytryptamine receptor 7 (5-HT-7) (5-HT7) (5-HT-X) (Serotonin receptor 7)"	"G-protein coupled receptor 1 family"	HTR7	3363;	"Homo sapiens (Human)"	1.39852	30
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	Q16445	"Gamma-aminobutyric acid receptor subunit alpha-6 (GABA(A) receptor subunit alpha-6)"	"Ligand-gated ion channel (TC 1.A.9) family, Gamma-aminobutyric acid receptor (TC 1.A.9.5) subfamily, GABRA6 sub-subfamily"	GABRA6	2559;	"Homo sapiens (Human)"	1.33635	31
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P29275	"Adenosine receptor A2b"	"G-protein coupled receptor 1 family"	ADORA2B	136;	"Homo sapiens (Human)"	1.304	32
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P46098	"5-hydroxytryptamine receptor 3A (5-HT3-A) (5-HT3A) (5-hydroxytryptamine receptor 3) (5-HT-3) (5-HT3R) (Serotonin receptor 3A) (Serotonin-gated ion channel receptor)"	"Ligand-gated ion channel (TC 1.A.9) family, 5-hydroxytryptamine receptor (TC 1.A.9.2) subfamily, HTR3A sub-subfamily"	HTR3A	3359;	"Homo sapiens (Human)"	1.28763	33
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	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)"	1.2608	34
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P35462	"D(3) dopamine receptor (Dopamine D3 receptor)"	"G-protein coupled receptor 1 family"	DRD3	1814;	"Homo sapiens (Human)"	1.258	35
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	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)"	1.24935	36
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	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)"	1.24444	37
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P11802	"Cyclin-dependent kinase 4 (EC 2.7.11.22) (Cell division protein kinase 4) (PSK-J3)"	"Protein kinase superfamily, CMGC Ser/Thr protein kinase family, CDC2/CDKX subfamily"	CDK4	1019;	"Homo sapiens (Human)"	1.21656	38
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P34972	"Cannabinoid receptor 2 (CB-2) (CB2) (hCB2) (CX5)"	"G-protein coupled receptor 1 family"	CNR2	1269;	"Homo sapiens (Human)"	1.19793	39
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P41146	"Nociceptin receptor (Kappa-type 3 opioid receptor) (KOR-3) (Orphanin FQ receptor)"	"G-protein coupled receptor 1 family"	OPRL1	4987;	"Homo sapiens (Human)"	1.17753	40
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P28566	"5-hydroxytryptamine receptor 1E (5-HT-1E) (5-HT1E) (S31) (Serotonin receptor 1E)"	"G-protein coupled receptor 1 family"	HTR1E	3354;	"Homo sapiens (Human)"	1.17745	41
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	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)"	1.13748	42
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	O15111	"Inhibitor of nuclear factor kappa-B kinase subunit alpha (I-kappa-B kinase alpha) (IKK-A) (IKK-alpha) (IkBKA) (IkappaB kinase) (EC 2.7.11.10) (Conserved helix-loop-helix ubiquitous kinase) (I-kappa-B kinase 1) (IKK1) (Nuclear factor NF-kappa-B inhibitor kinase alpha) (NFKBIKA) (Transcription factor 16) (TCF-16)"	"Protein kinase superfamily, Ser/Thr protein kinase family, I-kappa-B kinase subfamily"	CHUK	1147;	"Homo sapiens (Human)"	1.13222	43
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P48169	"Gamma-aminobutyric acid receptor subunit alpha-4 (GABA(A) receptor subunit alpha-4)"	"Ligand-gated ion channel (TC 1.A.9) family, Gamma-aminobutyric acid receptor (TC 1.A.9.5) subfamily, GABRA4 sub-subfamily"	GABRA4	2557;	"Homo sapiens (Human)"	1.1302	44
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	Q13639	"5-hydroxytryptamine receptor 4 (5-HT-4) (5-HT4) (Serotonin receptor 4)"	"G-protein coupled receptor 1 family"	HTR4	3360;	"Homo sapiens (Human)"	1.12249	45
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P30939	"5-hydroxytryptamine receptor 1F (5-HT-1F) (5-HT1F) (Serotonin receptor 1F)"	"G-protein coupled receptor 1 family"	HTR1F	3355;	"Homo sapiens (Human)"	1.10784	46
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P35968	"Vascular endothelial growth factor receptor 2 (VEGFR-2) (EC 2.7.10.1) (Fetal liver kinase 1) (FLK-1) (Kinase insert domain receptor) (KDR) (Protein-tyrosine kinase receptor flk-1) (CD antigen CD309)"	"Protein kinase superfamily, Tyr protein kinase family, CSF-1/PDGF receptor subfamily"	KDR	3791;	"Homo sapiens (Human)"	1.07879	47
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	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)"	1.07392	48
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	O14920	"Inhibitor of nuclear factor kappa-B kinase subunit beta (I-kappa-B-kinase beta) (IKK-B) (IKK-beta) (IkBKB) (EC 2.7.11.10) (I-kappa-B kinase 2) (IKK2) (Nuclear factor NF-kappa-B inhibitor kinase beta) (NFKBIKB)"	"Protein kinase superfamily, Ser/Thr protein kinase family, I-kappa-B kinase subfamily"	IKBKB	3551;	"Homo sapiens (Human)"	1.00546	49
1	Untitled	C1=CC=C2C(=C1)C3=CC=CC=C3N2	c1ccc2c(c1)[nH]c1c2cccc1	P30291	"Wee1-like protein kinase (WEE1hu) (EC 2.7.10.2) (Wee1A kinase)"	"Protein kinase superfamily, Ser/Thr protein kinase family, WEE1 subfamily"	WEE1	7465;	"Homo sapiens (Human)"	0.992563	50