"Compound ID"	"Compound name"	"Original SMILES"	"Prepared SMILES"	"Target ID"	"Protein name"	"Protein family"	"Gene symbol"	"Gene ID"	Organism	Score	Rank
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	Q9BX63	"Fanconi anemia group J protein (Protein FACJ) (EC 3.6.4.13) (ATP-dependent RNA helicase BRIP1) (BRCA1-associated C-terminal helicase 1) (BRCA1-interacting protein C-terminal helicase 1) (BRCA1-interacting protein 1)"	"DEAD box helicase family, DEAH subfamily"	BRIP1	83990;	"Homo sapiens (Human)"	3.6926	1
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	Q01469	"Fatty acid-binding protein 5 (Epidermal-type fatty acid-binding protein) (E-FABP) (Fatty acid-binding protein, epidermal) (Psoriasis-associated fatty acid-binding protein homolog) (PA-FABP)"	"Calycin superfamily, Fatty-acid binding protein (FABP) family"	FABP5	2171;	"Homo sapiens (Human)"	3.23958	2
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P28074	"Proteasome subunit beta type-5 (EC 3.4.25.1) (Macropain epsilon chain) (Multicatalytic endopeptidase complex epsilon chain) (Proteasome chain 6) (Proteasome epsilon chain) (Proteasome subunit MB1) (Proteasome subunit X)"	"Peptidase T1B family"	PSMB5	5693;	"Homo sapiens (Human)"	3.14225	3
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P17655	"Calpain-2 catalytic subunit (EC 3.4.22.53) (Calcium-activated neutral proteinase 2) (CANP 2) (Calpain M-type) (Calpain large polypeptide L2) (Calpain-2 large subunit) (Millimolar-calpain) (M-calpain)"	"Peptidase C2 family"	CAPN2	824;	"Homo sapiens (Human)"	3.13207	4
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	Q9UBR2	"Cathepsin Z (EC 3.4.18.1) (Cathepsin P) (Cathepsin X)"	"Peptidase C1 family"	CTSZ	1522;	"Homo sapiens (Human)"	2.965	5
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P14091	"Cathepsin E (EC 3.4.23.34) [Cleaved into: Cathepsin E form I; Cathepsin E form II]"	"Peptidase A1 family"	CTSE	1510;	"Homo sapiens (Human)"	2.91154	6
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P07339	"Cathepsin D (EC 3.4.23.5) [Cleaved into: Cathepsin D light chain; Cathepsin D heavy chain]"	"Peptidase A1 family"	CTSD	1509;	"Homo sapiens (Human)"	2.66255	7
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	O60911	"Cathepsin L2 (EC 3.4.22.43) (Cathepsin U) (Cathepsin V)"	"Peptidase C1 family"	CTSV	1515;	"Homo sapiens (Human)"	2.32833	8
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	Q03426	"Mevalonate kinase (MK) (EC 2.7.1.36)"	"GHMP kinase family, Mevalonate kinase subfamily"	MVK	4598;	"Homo sapiens (Human)"	2.2336	9
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	Q13443	"Disintegrin and metalloproteinase domain-containing protein 9 (ADAM 9) (EC 3.4.24.-) (Cellular disintegrin-related protein) (Meltrin-gamma) (Metalloprotease/disintegrin/cysteine-rich protein 9) (Myeloma cell metalloproteinase)"		ADAM9	8754;	"Homo sapiens (Human)"	2.12903	10
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P11473	"Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily 1 group I member 1)"	"Nuclear hormone receptor family, NR1 subfamily"	VDR	7421;	"Homo sapiens (Human)"	2.07922	11
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P23946	"Chymase (EC 3.4.21.39) (Alpha-chymase) (Mast cell protease I)"	"Peptidase S1 family, Granzyme subfamily"	CMA1	1215;	"Homo sapiens (Human)"	2.02823	12
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P0DJD9	"Pepsin A-5 (EC 3.4.23.1) (Pepsinogen-5)"	"Peptidase A1 family"	PGA5	5222;	"Homo sapiens (Human)"	1.95344	13
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P43235	"Cathepsin K (EC 3.4.22.38) (Cathepsin O) (Cathepsin O2) (Cathepsin X)"	"Peptidase C1 family"	CTSK	1513;	"Homo sapiens (Human)"	1.87286	14
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P00797	"Renin (EC 3.4.23.15) (Angiotensinogenase)"	"Peptidase A1 family"	REN	5972;	"Homo sapiens (Human)"	1.86765	15
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P09668	"Pro-cathepsin H [Cleaved into: Cathepsin H mini chain; Cathepsin H (EC 3.4.22.16); Cathepsin H heavy chain; Cathepsin H light chain]"	"Peptidase C1 family"	CTSH	1512;	"Homo sapiens (Human)"	1.83827	16
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	Q00613	"Heat shock factor protein 1 (HSF 1) (Heat shock transcription factor 1) (HSTF 1)"	"HSF family"	HSF1	3297;	"Homo sapiens (Human)"	1.78627	17
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P07384	"Calpain-1 catalytic subunit (EC 3.4.22.52) (Calcium-activated neutral proteinase 1) (CANP 1) (Calpain mu-type) (Calpain-1 large subunit) (Cell proliferation-inducing gene 30 protein) (Micromolar-calpain) (muCANP)"	"Peptidase C2 family"	CAPN1	823;	"Homo sapiens (Human)"	1.76607	18
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P07148	"Fatty acid-binding protein, liver (Fatty acid-binding protein 1) (Liver-type fatty acid-binding protein) (L-FABP)"	"Calycin superfamily, Fatty-acid binding protein (FABP) family"	FABP1	2168;	"Homo sapiens (Human)"	1.68499	19
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	Q92769	"Histone deacetylase 2 (HD2) (EC 3.5.1.98)"	"Histone deacetylase family, HD type 1 subfamily"	HDAC2	3066;	"Homo sapiens (Human)"	1.63113	20
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	Q9UBX1	"Cathepsin F (CATSF) (EC 3.4.22.41)"	"Peptidase C1 family"	CTSF	8722;	"Homo sapiens (Human)"	1.57867	21
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	Q9UBY5	"Lysophosphatidic acid receptor 3 (LPA receptor 3) (LPA-3) (Lysophosphatidic acid receptor Edg-7)"	"G-protein coupled receptor 1 family"	LPAR3	23566;	"Homo sapiens (Human)"	1.57176	22
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	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)"	1.56058	23
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P25774	"Cathepsin S (EC 3.4.22.27)"	"Peptidase C1 family"	CTSS	1520;	"Homo sapiens (Human)"	1.43319	24
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P10619	"Lysosomal protective protein (EC 3.4.16.5) (Carboxypeptidase C) (Carboxypeptidase L) (Cathepsin A) (Protective protein cathepsin A) (PPCA) (Protective protein for beta-galactosidase) [Cleaved into: Lysosomal protective protein 32 kDa chain; Lysosomal protective protein 20 kDa chain]"	"Peptidase S10 family"	CTSA	5476;	"Homo sapiens (Human)"	1.36411	25
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	Q9UNI1	"Chymotrypsin-like elastase family member 1 (EC 3.4.21.36) (Elastase-1) (Pancreatic elastase 1)"	"Peptidase S1 family, Elastase subfamily"	CELA1	1990;	"Homo sapiens (Human)"	1.29167	26
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P53634	"Dipeptidyl peptidase 1 (EC 3.4.14.1) (Cathepsin C) (Cathepsin J) (Dipeptidyl peptidase I) (DPP-I) (DPPI) (Dipeptidyl transferase) [Cleaved into: Dipeptidyl peptidase 1 exclusion domain chain (Dipeptidyl peptidase I exclusion domain chain); Dipeptidyl peptidase 1 heavy chain (Dipeptidyl peptidase I heavy chain); Dipeptidyl peptidase 1 light chain (Dipeptidyl peptidase I light chain)]"	"Peptidase C1 family"	CTSC	1075;	"Homo sapiens (Human)"	1.24527	27
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P42330	"Aldo-keto reductase family 1 member C3 (EC 1.-.-.-) (17-beta-hydroxysteroid dehydrogenase type 5) (17-beta-HSD 5) (3-alpha-HSD type II, brain) (3-alpha-hydroxysteroid dehydrogenase type 2) (3-alpha-HSD type 2) (EC 1.1.1.357) (Chlordecone reductase homolog HAKRb) (Dihydrodiol dehydrogenase 3) (DD-3) (DD3) (Dihydrodiol dehydrogenase type I) (HA1753) (Indanol dehydrogenase) (EC 1.1.1.112) (Prostaglandin F synthase) (PGFS) (EC 1.1.1.188) (Testosterone 17-beta-dehydrogenase 5) (EC 1.1.1.239) (EC 1.1.1.64) (Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase) (EC 1.3.1.20)"	"Aldo/keto reductase family"	AKR1C3	8644;	"Homo sapiens (Human)"	1.15724	28
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	Q9Y2T6	"G-protein coupled receptor 55"	"G-protein coupled receptor 1 family"	GPR55	9290;	"Homo sapiens (Human)"	1.15676	29
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P00352	"Retinal dehydrogenase 1 (RALDH 1) (RalDH1) (EC 1.2.1.-) (EC 1.2.1.36) (ALDH-E1) (ALHDII) (Aldehyde dehydrogenase family 1 member A1) (Aldehyde dehydrogenase, cytosolic)"	"Aldehyde dehydrogenase family"	ALDH1A1	216;	"Homo sapiens (Human)"	1.03744	30
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	Q00987	"E3 ubiquitin-protein ligase Mdm2 (EC 2.3.2.27) (Double minute 2 protein) (Hdm2) (Oncoprotein Mdm2) (RING-type E3 ubiquitin transferase Mdm2) (p53-binding protein Mdm2)"	"MDM2/MDM4 family"	MDM2	4193;	"Homo sapiens (Human)"	1.0111	31
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P15090	"Fatty acid-binding protein, adipocyte (Adipocyte lipid-binding protein) (ALBP) (Adipocyte-type fatty acid-binding protein) (A-FABP) (AFABP) (Fatty acid-binding protein 4)"	"Calycin superfamily, Fatty-acid binding protein (FABP) family"	FABP4	2167;	"Homo sapiens (Human)"	0.992715	32
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P22303	"Acetylcholinesterase (AChE) (EC 3.1.1.7)"	"Type-B carboxylesterase/lipase family"	ACHE	43;	"Homo sapiens (Human)"	0.992125	33
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	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)"	0.969114	34
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P16455	"Methylated-DNA--protein-cysteine methyltransferase (EC 2.1.1.63) (6-O-methylguanine-DNA methyltransferase) (MGMT) (O-6-methylguanine-DNA-alkyltransferase)"	"MGMT family"	MGMT	4255;	"Homo sapiens (Human)"	0.964553	35
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P14174	"Macrophage migration inhibitory factor (MIF) (EC 5.3.2.1) (Glycosylation-inhibiting factor) (GIF) (L-dopachrome isomerase) (L-dopachrome tautomerase) (EC 5.3.3.12) (Phenylpyruvate tautomerase)"	"MIF family"	MIF	4282;	"Homo sapiens (Human)"	0.961178	36
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P07711	"Cathepsin L1 (EC 3.4.22.15) (Cathepsin L) (Major excreted protein) (MEP) [Cleaved into: Cathepsin L1 heavy chain; Cathepsin L1 light chain]"	"Peptidase C1 family"	CTSL	1514;	"Homo sapiens (Human)"	0.93754	Known
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	Q9NUW8	"Tyrosyl-DNA phosphodiesterase 1 (Tyr-DNA phosphodiesterase 1) (EC 3.1.4.-)"	"Tyrosyl-DNA phosphodiesterase family"	TDP1	55775;	"Homo sapiens (Human)"	0.921694	37
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	Q9H1C0	"Lysophosphatidic acid receptor 5 (LPA receptor 5) (LPA-5) (G-protein coupled receptor 92) (G-protein coupled receptor 93)"	"G-protein coupled receptor 1 family"	LPAR5	57121;	"Homo sapiens (Human)"	0.897581	38
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	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)"	0.879553	39
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	O00519	"Fatty-acid amide hydrolase 1 (EC 3.5.1.99) (Anandamide amidohydrolase 1) (Oleamide hydrolase 1)"	"Amidase family"	FAAH	2166;	"Homo sapiens (Human)"	0.875591	40
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P29466	"Caspase-1 (CASP-1) (EC 3.4.22.36) (Interleukin-1 beta convertase) (IL-1BC) (Interleukin-1 beta-converting enzyme) (ICE) (IL-1 beta-converting enzyme) (p45) [Cleaved into: Caspase-1 subunit p20; Caspase-1 subunit p10]"	"Peptidase C14A family"	CASP1	834;	"Homo sapiens (Human)"	0.854245	41
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	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)"	0.813008	42
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P48449	"Lanosterol synthase (EC 5.4.99.7) (2,3-epoxysqualene--lanosterol cyclase) (Oxidosqualene--lanosterol cyclase) (OSC) (hOSC)"	"Terpene cyclase/mutase family"	LSS	4047;	"Homo sapiens (Human)"	0.810829	43
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P16233	"Pancreatic triacylglycerol lipase (PL) (PTL) (Pancreatic lipase) (EC 3.1.1.3)"	"AB hydrolase superfamily, Lipase family"	PNLIP	5406;	"Homo sapiens (Human)"	0.75999	44
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	Q16696	"Cytochrome P450 2A13 (EC 1.14.14.1) (CYPIIA13)"	"Cytochrome P450 family"	CYP2A13	1553;	"Homo sapiens (Human)"	0.747114	45
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	Q7Z2W7	"Transient receptor potential cation channel subfamily M member 8 (Long transient receptor potential channel 6) (LTrpC-6) (LTrpC6) (Transient receptor potential p8) (Trp-p8)"	"Transient receptor (TC 1.A.4) family, LTrpC subfamily, TRPM8 sub-subfamily"	TRPM8	79054;	"Homo sapiens (Human)"	0.746708	46
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P20618	"Proteasome subunit beta type-1 (EC 3.4.25.1) (Macropain subunit C5) (Multicatalytic endopeptidase complex subunit C5) (Proteasome component C5) (Proteasome gamma chain)"	"Peptidase T1B family"	PSMB1	5689;	"Homo sapiens (Human)"	0.739726	47
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P20142	"Gastricsin (EC 3.4.23.3) (Pepsinogen C)"	"Peptidase A1 family"	PGC	5225;	"Homo sapiens (Human)"	0.73176	48
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P21453	"Sphingosine 1-phosphate receptor 1 (S1P receptor 1) (S1P1) (Endothelial differentiation G-protein coupled receptor 1) (Sphingosine 1-phosphate receptor Edg-1) (S1P receptor Edg-1) (CD antigen CD363)"	"G-protein coupled receptor 1 family"	S1PR1	1901;	"Homo sapiens (Human)"	0.723201	49
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	Q96QE3	"ATPase family AAA domain-containing protein 5 (Chromosome fragility-associated gene 1 protein)"	"AAA ATPase family"	ATAD5	79915;	"Homo sapiens (Human)"	0.717634	50
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	P07858	"Cathepsin B (EC 3.4.22.1) (APP secretase) (APPS) (Cathepsin B1) [Cleaved into: Cathepsin B light chain; Cathepsin B heavy chain]"	"Peptidase C1 family"	CTSB	1508;	"Homo sapiens (Human)"	0.64836	Known
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	O14746	"Telomerase reverse transcriptase (EC 2.7.7.49) (HEST2) (Telomerase catalytic subunit) (Telomerase-associated protein 2) (TP2)"	"Reverse transcriptase family, Telomerase subfamily"	TERT	7015;	"Homo sapiens (Human)"	0.633506	Known
1	Untitled	C=CCSS(=O)CC=C	C=CCSS(=O)CC=C	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)"	0.434153	Known