Index	Ligand Name	Ligand ID	Canonical SMILES	#Protein-Ligand Complex(es)
1	1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate	COVPDB597	c1ccccc1-c2nc(on2)C3CN(C3)C(=O)OC(C(F)(F)F)C(F)(F)F	1
2	1,2-diheptanoyl-sn-glycero-3-phosphocholine	COVPDB1312	CCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC	1
3	(1S,2S,3S)-6-[(2,4-dinitrophenoxy)methyl]-3-fluorocyclohex-5-ene-1,2,4-triol	COVPDB790	F[C@@H]1[C@@H](O)[C@@H](O)C(=C[C@@H]1O)COc2ccc([N+]([O-])=O)cc2[N+]([O-])=O	1
4	2-(2-phosphono-ethyl)-acrylic acid 4-nitro-phenyl ester	COVPDB666	OP(O)(=O)CCC(=C)C(=O)Oc1ccc(cc1)[N+]([O-])=O	1
5	2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-BETA-D-CELLOBIOSIDE	COVPDB684	O=[N+]([O-])c1cc([N+](=O)[O-])ccc1O[C@H]2[C@H](F)[C@@H](O)[C@@H]([C@H](O2)CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@H](O3)CO	1
6	2,5-dinitrophenyl-beta-d-xyloside	COVPDB1479	O[C@@H]1CO[C@H]([C@H](O)[C@H]1O)Oc2c([N+]([O-])=O)ccc([N+]([O-])=O)c2	1
7	2-BENZYL-3-IODO-PROPANOIC ACID	COVPDB563	OC(=O)[C@H](CI)Cc1ccccc1	1
8	2-CHLORO-N-BUTYRIC ACID	COVPDB588	CC[C@H](Cl)C([O-])=O	1
9	2-DEOXY-2,2-DIFLUORO-BETA-D-GALACTOPYRANOSE	COVPDB364	FC1(F)[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	2
10	2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribofuranose	COVPDB244	O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1F	1
11	2-deoxy-2-fluoro-5-O-thiophosphono-alpha-D-arabinofuranose	COVPDB219	O[C@H]1O[C@H](COP(O)(S)=O)[C@@H](O)[C@@H]1F	1
12	2-deoxy-2-fluoro-alpha-D-galactose	COVPDB844	OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@H]1O	1
13	2-deoxy-2-fluoro-alpha-L-idopyranosyluronic acid fluoride	COVPDB799	O[C@H]1[C@H](O)[C@@H](O[C@@H](F)[C@@H]1F)C(O)=O	1
14	2-deoxy-2-fluoro-beta-D-galactose	COVPDB1516	OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@H]1O	1
15	2-deoxy-2-fluoro-D-glucuronic acid	COVPDB881	O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1F)C(O)=O	1
16	2-deoxy-2-fluoroglucose	COVPDB824	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](F)[C@H](O1)O	16
17	2-deoxy-2-fluoro-L-fucose	COVPDB818	C[C@H]1[C@@H](O)[C@@H](O)[C@H](F)[C@H](O1)O	1
18	2-deoxy-alpha-D-galactopyranose	COVPDB130	O[C@@H]1C[C@@H](O)O[C@@H]([C@@H]1O)CO	5
19	2-F-mannosyl-F	COVPDB804	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](F)[C@@H](O1)F	1
20	2-METHOXYMALONIC ACID	COVPDB737	COC(C(O)=O)C(O)=O	1
21	2-methylheptadecanoic acid	COVPDB985	CCCCCCCCCCCCCCC[C@H](C)C(O)=O	1
22	2-METHYLMALONIC ACID	COVPDB728	CC(C(O)=O)C(O)=O	1
23	(2S)-2-methyl-3-oxooctadecanoic acid	COVPDB58	CCCCCCCCCCCCCCCC(=O)[C@H](C)C(O)=O	1
24	3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-2-METHYL-PROPIONIC ACID	COVPDB708	CCN(CC)c1ccc(\C=C(/C)C(O)=O)c(O)c1	1
25	3,5-dioxoicosanoic acid	COVPDB59	CCCCCCCCCCCCCCCC(=O)CC(=O)CC(O)=O	1
26	3-bromo-para-coumaric acid	COVPDB1255	OC(=O)\C=C\c1ccc(O)c(Br)c1	2
27	(3-chlorophenyl)methyl N-[(1S)-2-cyclohexyl-1-{[(2S)-1-(diethoxyphosphoryl)-1-oxo-3-(2-oxo-2H-pyrrol-3-yl)propan-2-yl]carbamoyl}ethyl]carbamate	COVPDB210	O=C1N=CC=C1C[C@@H](C(=O)P(=O)(OCC)OCC)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3	1
28	3-oxopentanedioic acid	COVPDB316	OC(=O)CC(=O)CC(O)=O	1
29	4'-{1-[(2R)-2-phenylpiperidine-1-carbonyl]-1H-1,2,4-triazol-3-yl}-[1,1'-biphenyl]-4-carboxylic acid	COVPDB333	OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1ncn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1	1
30	4-(bromomethyl)benzoic acid	COVPDB221	OC(=O)c1ccc(CBr)cc1	1
31	4-(DIMETHYLAMINO)BENZOIC ACID	COVPDB1470	CN(C)c1ccc(cc1)C(O)=O	2
32	4-Fluorophenyl 5-(4-(5-((4-isopropylpiperazin-1-yl)methyl)oxazol-2-yl)-1H-indazol-6-yl)-2-methoxynicotinate	COVPDB610	Fc1ccc(cc1)OC(=O)c2cc(cnc2OC)C(C3)=CC(=C(C3=4)CNN4)c5ncc(o5)C[NH+]6CCN(CC6)C(C)C	1
33	4-piperidinebutyric acid	COVPDB602	OC(=O)CCCN1CCCCC1	1
34	5-fluoro-alpha-D-xylopyranosyl fluoride	COVPDB794	O[C@H]1[C@H](O)[C@H](F)O[C@H](F)[C@@H]1O	1
35	5-fluoro-alpha-L-idopyranose	COVPDB541	OC[C@@]1(F)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O1)O	4
36	5-fluoro-beta-D-glucopyranose	COVPDB264	OC[C@]1(F)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O1)O	3
37	5-FLUORO-BETA-L-GULOSYL FLUORIDE	COVPDB878	OC[C@@]1(F)[C@@H](O)[C@H](O)[C@@H]([C@@H](O1)F)O	2
38	5-fluoro-N-acetyl-alpha-D-glucosamine	COVPDB50	CC(=O)N[C@H]([C@@H](O)[C@@H]1O)[C@H](O)O[C@]1(F)CO	1
39	6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHYLTHIO)OCTANOIC ACID	COVPDB1196	NCSCC[C@H](CCCCC(O)=O)SSCCO	1
40	9‐benzoyl‐3‐fluoro‐N‐acetylneuraminic acid	COVPDB556	CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](O)(O[C@H]1[C@H](O)[C@H](O)CNC(=O)c1ccccc1)C(O)=O	1
41	ABPA3	COVPDB320	C#Cc1cccc(c1)Nc(ncn2)c(c23)ncn3[C@H]4[C@H](O)[C@H](O)[C@H](O4)COS(=O)(=O)N	1
42	alpha-D-glucose	COVPDB1515	OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	4
43	alpha-D-Mannose	COVPDB1087	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O1)O	1
44	ara-2′F-NAD+ 	COVPDB510	NC(=O)c1cc[n+](cc1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H]1F	4
45	arabinose	COVPDB490	OC[C@H]1[C@H](O)[C@@H](O)[C@@H](O1)O	1
46	ara-F-ribose-5'-phosphate	COVPDB1279	O=P([O-])([O-])OC[C@@H]1[C@@H](O)[C@H](F)[C@H](O1)O	2
47	Arcabose	COVPDB507	O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO[C@@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O[C@H]3O[C@H](C)[C@H]([C@H](O)[C@H]3O)N[C@H]4C=C(CO)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@H](O)[C@@H](O)[C@@H]([C@H](O5)CO)O[C@@H]6[C@H](O)[C@@H](O)[C@H](O)[C@H](O6)CO	1
48	benzyl (carboxyoxy)carbamate	COVPDB1133	OC(=O)ONC(=O)OCc1ccccc1	1
49	beta-D-galactopyranose	COVPDB845	OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O1)O	1
50	beta-D-glucose	COVPDB560	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O1)O	15
51	BHAP	COVPDB546	OP(O)(=O)OCC(=O)CBr	2
52	CAFFEIC ACID	COVPDB695	OC(=O)\C=C\c1ccc(O)c(O)c1	1
53	Camostat	COVPDB81	CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(N)=N)cc2)cc1	1
54	Clavatadine A	COVPDB954	NC(=N)NCCCCNC(=O)Oc1c(Br)cc(O)c(CC(O)=O)c1Br	1
55	CZ-27	COVPDB120	CCCCOP(O)(=O)OC[C@@H]1O[C@H]([C@H](F)[C@H]1O)[n+]1cccc(c1)C(N)=O	1
56	CZ-46	COVPDB218	O[C@H]1O[C@H](OP(O)(=O)OCCc2ccccc2)[C@@H](O)[C@@H]1F	1
57	dansyl-PEG2-HTL	COVPDB400	CN(C)c1cccc(c12)c(ccc2)S(=O)(=O)NCCOCCOCCCCCCCl	1
58	D-glucuronic acid	COVPDB552	O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	1
59	DIMBOA-Glc	COVPDB561	O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H](C(=O)N2O)Oc(c23)cc(cc3)OC	1
60	D-LEUCINE	COVPDB707	CC(C)C[C@@H](N)C(O)=O	1
61	D-PHENYLALANINE	COVPDB713	N[C@H](Cc1ccccc1)C(O)=O	1
62	(E)-4-fluorophenyl 3-(4-hydroxy-3,5-dimethylstyryl)benzoate	COVPDB472	Oc1c(C)cc(cc1C)/C=C/c2cccc(c2)C(=O)Oc3ccc(F)cc3	1
63	gabexate	COVPDB859	CCOC(=O)c1ccc(OC(=O)CCCCCNC(N)=N)cc1	1
64	Ganstigmine	COVPDB877	CCc1ccccc1NC(=O)Oc(c2)ccc(c2[C@@]34C)N(C)[C@H]3ON(C)CC4	1
65	Glutamatic acid	COVPDB871	N[C@@H](CCC(O)=O)C(O)=O	2
66	isovaleryl-b-keto-SNAC	COVPDB141	O=C(C)NCCSC(=O)CC(=O)CC(C)C	1
67	KK052	COVPDB1025	c1ccccc1N2CCN(CC2)C(=O)n3ccnn3	1
68	KK073	COVPDB438	FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)n3ccnn3	1
69	lactacystin	COVPDB1056	CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C(=O)SC[C@H](NC(C)=O)C(O)=O	1
70	L-asparagine	COVPDB938	N[C@@H](CC(N)=O)C(O)=O	1
71	L-Pyroglutamylglycyl-L-arginine-p-nitroanilide	COVPDB388	NC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccc(cc1)[N+]([O-])=O	1
72	N-(2-{2-[(6-chlorohexyl)oxy]ethoxy}ethyl)-2-[N-methyl-7-(methylamino)-2,1,3-benzoxadiazole-4-sulfonamido]acetamide	COVPDB437	CNc1ccc(c(c12)non2)S(=O)(=O)N(C)CC(=O)NCCOCCOCCCCCCCl	1
73	N4-(N,N-DIPHENYLCARBAMOYL)-AMINOGUANIDINE	COVPDB237	c1ccccc1N(C(=O)NN=C(N)N)c2ccccc2	1
74	N-(6-chlorohexyl)-2-[N-methyl-7-(dimethylamino)-2,1,3-benzothiadiazole-4-sulfonamido]acetamide	COVPDB403	CN(C)c1ccc(c(c12)nsn2)S(=O)(=O)N(C)CC(=O)NCCCCCCCl	1
75	Nalpha-(N,N-dimethylcarbamoyl)-alpha-azalysinep-nitrophenyl ester	COVPDB950	CN(C)C(=O)NN(CCCCN)C(=O)Oc1ccc(cc1)[N+]([O-])=O	1
76	N-BENZOYL-D-ALANINE	COVPDB1295	C[C@@H](NC(=O)c1ccccc1)C(O)=O	1
77	N-carbamoyl-D-aspartic acid	COVPDB609	NC(=O)N[C@H](CC(O)=O)C(O)=O	1
78	N-carbamoylputrescine	COVPDB1129	NCCCCNC(O)=O	1
79	N-carbobenzoxy-L-alanine p-nitrophenyl ester	COVPDB544	[O-][N+](=O)c1ccc(cc1)OC(=O)[C@H](C)NC(=O)OCc2ccccc2	1
80	Nickel-pincer nucleotide cofactor	COVPDB226	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)[n+]1cc(cc(c1)C(S)=O)C(O)=S	2
81	nicotinamide 2'-deoxy-2'-fluororibofuranosyl adenine dinucleotide	COVPDB146	NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1F	1
82	oxaloacetic acid	COVPDB1172	OC(=O)CC(=O)C(O)=O	1
83	PF-3845	COVPDB1224	FC(F)(F)c1ccc(nc1)Oc2cccc(c2)CC3CCN(CC3)C(=O)Nc4cccnc4	1
84	p-nitrophenyl guanidinobenzoate	COVPDB849	NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(cc1)[N+]([O-])=O	4
85	p-Nitrophenyl o-Hydroxy-alpha-methylcinnamate	COVPDB1173	C\C(=C/c1ccccc1O)C(=O)Oc1ccc(cc1)[N+]([O-])=O	1
86	ribo-2′F-NAD⁺	COVPDB511	NC(=O)c1cc[n+](cc1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1F	1
87	RIVASTIGMINE	COVPDB761	CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C	1
88	SAR127303	COVPDB294	FC(F)(F)C(C(F)(F)F)OC(=O)N1CCC(CC1)CNS(=O)(=O)c2ccc(Cl)cc2	1
89	SN-GLYCEROL-1-PHOSPHATE	COVPDB79	OC[C@H](O)COP(O)(O)=O	2
90	SS-(2-hydroxyethyl) O-decyl ester carbono(dithioperoxoic) acid	COVPDB687	CCCCCCCCCCOC(=O)SSCCO	2
91	TAK-243	COVPDB288	FC(F)(F)Sc1cc(ccc1)-c(n2)cc(n23)nccc3N[C@@H]4C[C@@H]([C@@H](O)[C@H]4O)COS(=O)(=O)N	1
92	URB597	COVPDB1180	NC(=O)c1cccc(c1)-c2cc(ccc2)OC(=O)NC3CCCCC3	2