COC(O)=O	000	methyl hydrogen carbonate
COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4	001	1-[2,2-difluoro-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-phenyl-1-(3-pyridin-3-yl-propyl)-butyl ester
CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)=O	002	n-[(2r)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-l-isoleucyl-l-leucine
CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2c5ccncc5	003	5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-pyridin-4-yl-2h-pyrazolo[3,4-d]pyrimidine-4,6(5h,7h)-dione
N[C@H](C(O)=O)c1ccccc1	004	(2s)-amino(phenyl)ethanoic acid
N[C@@H](Cc1ccccc1)[C@H](O)C(O)=O	005	(2s,3s)-3-amino-2-hydroxy-4-phenylbutanoic acid
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45	006	(4r)-3-[(2s,3s)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-n-[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
NCC1(CCCC1)c2ccccc2	007	1-methylamine-1-benzyl-cyclopentane
N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc3ccccc3F	008	(s)-2-[(r)-3-amino-4-(2-fluoro-phenyl)-butyryl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid amide
CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@]3(CN(Cc4ccccc4)C(=O)N3)Cc5ccccc5)c1	009	(4s)-1,4-dibenzyl-n-[(1s,2r)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4-carboxamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)OC(=O)c4ccc(Cl)cc4)[C@@H](O)[C@H]3O	00A	5'-o-[(s)-{[(4-chlorophenyl)carbonyl]oxy}(hydroxy)phosphoryl]adenosine
CC1(C)SCN[C@@H]1C(O)=O	00B	(4r)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
N[C@H](C[S](O)(=O)=O)C(O)=O	00C	3-sulfo-d-alanine
C[C@@H](N)C(C)(C)C	00D	(2r)-3,3-dimethylbutan-2-amine
OC(=O)CN1CCOCC1	00E	morpholin-4-ylacetic acid
C[C@H](C[P](O)(=O)[C@@H](N)Cc1ccccc1)C(O)=O	00F	(2s)-3-[(r)-[(1r)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-methylpropanoic acid
C(Cn1cccc1)Oc2ccc3[nH]ccc3c2	00G	5-[2-(1h-pyrrol-1-yl)ethoxy]-1h-indole
N[C@@H](Cc1ccccc1)[P](O)(=O)CCC(O)=O	00H	3-[(r)-[(1r)-1-amino-2-phenylethyl](hydroxy)phosphoryl]propanoic acid
NC(=N)c1ccc(C[C@@H](NC(=O)[C@H](CCC(O)=O)N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCCC4)cc1	00I	n-[(1r)-1-(4-carbamimidoylbenzyl)-2-oxo-2-piperidin-1-ylethyl]-n~2~-(naphthalen-2-ylsulfonyl)-l-alpha-glutamine
CNC(=O)c1c(C)oc2cc(Oc3ccnc4cc(OCCN5CCOCC5)ccc34)ccc12	00J	n,2-dimethyl-6-{[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy}-1-benzofuran-3-carboxamide
NCCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)C(=O)NC4CCCCC4	00K	(1s,7s)-7-amino-n-[(2r,3s)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1h-pyrazolo[1,2-a]pyridazine-1-carboxamide
NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)C(=O)NCCc4ccccc4	00L	(1s,7s)-7-amino-7-benzyl-n-[(1s)-4-carbamimidamido-1-{(1s)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl]-8-oxohexahydro-1h-pyrazolo[1,2-a]pyridazine-1-carboxamide
N[C@@H](Cc1ccccc1)[C@@H](O)C(O)=O	00M	(2r,3s)-3-amino-2-hydroxy-4-phenylbutanoic acid
NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)c4sccn4	00N	(1s,7s)-7-amino-7-benzyl-n-{(1s)-4-carbamimidamido-1-[(s)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-8-oxohexahydro-1h-pyra zolo[1,2-a]pyridazine-1-carboxamide
N[C@H](C(c1ccccc1)c2ccccc2)C(O)=O	00O	beta-phenyl-d-phenylalanine
N[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]2C=CCN3N2C(=O)N(CC[S](=O)(=O)c4ccccc4)C3=O	00P	(5s)-n-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1h-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)c3sc4ccccc4n3	00Q	d-phenylalanyl-n-{(1s)-1-[(s)-1,3-benzothiazol-2-yl(hydroxy)methyl]-4-carbamimidamidobutyl}-l-prolinamide
Nc1[nH]c(cn1)[C@@H]2CC[C@H](CC2)NC(=O)[C@@H]3C=CCN4N3C(=O)N(CC[S](=O)(=O)c5ccccc5)C4=O	00R	(5s)-n-[trans-4-(2-amino-1h-imidazol-5-yl)cyclohexyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1h-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
NCc1ccc(cc1)C(N)=N	00S	4-(aminomethyl)benzenecarboximidamide
NCc1ccc(Cl)cc1CN	00T	(4-chlorobenzene-1,2-diyl)dimethanamine
N[C@]1(CCN2CC[C@H](N2C1=O)C(O)=O)Cc3ccccc3	00U	(1s,7s)-7-amino-7-benzyl-8-oxohexahydro-1h-pyrazolo[1,2-a]pyridazine-1-carboxylic acid
NCCCC[C@H](N)[C@H](O)C(O)=O	00V	(2s,3s)-3,7-diamino-2-hydroxyheptanoic acid
N[C@@H](CCCNC(N)=N)[C@H](O)C(O)=O	00W	3-amino-6-carbamimidamido-3,4,5,6-tetradeoxy-l-erythro-hexonic acid
N[C@@H]1[C@H](O)Cc2ccccc12	00X	(1s,2r)-1-amino-2,3-dihydro-1h-inden-2-ol
N[C@@H](CCCNC(N)=N)[C@H](O)c1sccn1	00Y	1-[(4s,5s)-4-amino-5-hydroxy-5-(1,3-thiazol-2-yl)pentyl]guanidine
OCc1ccccc1	010	phenylmethanol
NCCCCCCC(O)=O	011	7-aminoheptanoic acid
COc1cccc(CN2C[C@H](NC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)N(C)C)c1	012	(4s)-n-[(1s,2r)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide
OC(=O)OCc1scnc1	013	1,3-thiazol-5-ylmethyl hydrogen carbonate
OC(=O)c1cnn(c1)c2[nH]c3cc(F)c(Cl)cc3n2	014	1-(5-chloro-6-fluoro-1h-benzimidazol-2-yl)-1h-pyrazole-4-carboxylic acid
N[C@H](C[C@H](O)[C@@H](N)Cc1ccccc1)Cc2ccccc2	015	(2s,3s,5s)-2,5-diamino-1,6-diphenylhexan-3-ol
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45	016	(4r)-3-[(2r,3s)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-n-[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4	017	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl(1s,2r)-3-[[(4-aminophenyl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropylcarbamate
[O-][N+](=O)c1cc(ccc1NCc2cscc2)C(F)(F)F	018	2-nitro-n-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline
CC(C)c1scc(CN(C)C(O)=O)n1	019	methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamic acid
CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c4ccc(Cl)cc4	01A	4-chlorophenacyl-coenzyme a
N[C@H](Cc1ccccc1)[C@H](O)C(O)=O	01B	(2s,3r)-3-amino-2-hydroxy-4-phenylbutanoic acid
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(F)(F)C(F)(F)F	01C	(4s)-4-amino-1,1,1,2,2-pentafluoro-5-(1h-indol-3-yl)pentan-3-one
C[C@H](NC(=O)[C@H](CC(=O)n1cccc1)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)[C@H](O)C(=O)NCc2ccc(I)cc2	01E	(2s)-2-(3,3-dimethylbutanoylamino)-n-[(2s)-1-[[(2s,3s)-3-hydroxy-4-[(4-iodophenyl)methylamino]-4-oxo-butan-2-yl]amino]-1,4-dioxo-4-pyrrol-1-yl-butan-2-yl]-3,3-dimethyl-butanamide
CCOC(O)=O	01F	ethyl hydrogen carbonate
NC1=Nc2n([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c(nc2C(=O)N1)N4CCOCC4	01G	8-morpholin-4-ylguanosine 5'-(tetrahydrogen triphosphate)
NCCCCNN	01H	4-hydrazinylbutan-1-amine
OC(=O)c1oc2cc3c(ccc4oc(cc34)C(O)=O)cc2c1	01I	naphtho[2,1-b:7,6-b']difuran-2,8-dicarboxylic acid
O[C@@H](N[C@H](C(c1ccccc1)c2ccccc2)C(O)=O)N3CCOCC3	01J	n-[(s)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-d-phenylalanine
CC(=O)N[C@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(N)=O	01K	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3r,20r)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate
COCCC[C@H](N)B(O)O	01L	[(1r)-1-amino-4-methoxybutyl]boronic acid
NC(=N)N1CCC[C@@H](C1)C(O)=O	01M	(3s)-1-carbamimidoylpiperidine-3-carboxylic acid
OC(=O)CN[C@H](CC1CCCCC1)C(O)=O	01N	n-(carboxymethyl)-3-cyclohexyl-d-alanine
Cn1cc(CN)cc1C(N)=N	01O	4-(aminomethyl)-1-methyl-1h-pyrrole-2-carboximidamide
COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N5CCOCC5	01P	n~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-n~4~-(quinolin-3-yl)pyrimidine-2,4-diamine
Cn1c(CN)ccc1C(N)=N	01Q	5-(aminomethyl)-1-methyl-1h-pyrrole-2-carboximidamide
NCCNc1ccncc1	01R	n-(pyridin-4-yl)ethane-1,2-diamine
CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](C)C(=O)NCC(N)=O	01S	n-[(2r)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-l-alanylglycinamide
CCc1nc(CC(C)(C)C)c(CN)c(c2ccc(C)cc2)c1CC(O)=O	01T	[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetic acid
Nc1sc2cc(N)ccc2n1	01U	1,3-benzothiazole-2,6-diamine
NCc1cc(Cl)ccc1Cl	01V	1-(2,5-dichlorophenyl)methanamine
N[C@@H](CCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O	01W	(2s)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate
NCc1cc(Cl)ccc1OCC(O)=O	01X	[2-(aminomethyl)-4-chlorophenoxy]acetic acid
OC(=O)COC1CCCC1	01Y	(cyclopentyloxy)acetic acid
OC(=O)COC1CCCCC1	01Z	(cyclohexyloxy)acetic acid
[O-][N+](=O)c1cc(ccc1NCc2occc2)C(F)(F)F	020	n-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
OC(=O)CNC1CCCC1	021	n-cyclopentylglycine
Cc1cc(ccc1n2c(CCC(O)=O)ccc2c3ccc(cc3)n4ccnc4)C(N)=O	022	3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1h-imidazol-1-yl)phenyl]-1h-pyrrol-2-yl}propanoic acid
CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C	023	n^2^-[(2r)-2-{(1s)-1-[formyl(hydroxy)amino]ethyl}-5-phenylpentanoyl]-n,3-dimethyl-l-valinamide
OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(NC3CCCCC3)c2	024	4-bromo-3-(carboxymethoxy)-5-[3-(cyclohexylamino)phenyl]thiophene-2-carboxylic acid
O[S](=O)(=O)c1cccc(c1)C(F)(F)F	025	3-(trifluoromethyl)benzenesulfonic acid
NCCCN1CCNCC1	026	3-(piperazin-1-yl)propan-1-amine
CC(C)N1N=C(Nc2cc(C)[nH]n2)c3ccc(cc3C1=O)N4CCN(C)CC4	027	7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1h-pyrazol-3-yl)amino]-2-(propan-2-yl)phthalazin-1(2h)-one
CCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O	028	(1-hydroxyheptane-1,1-diyl)bis(phosphonic acid)
NC(=N)NC[C@@H]1CC[C@@H](CC1)C(O)=O	029	cis-4-(carbamimidamidomethyl)cyclohexanecarboxylic acid
OC(=O)[C@@H]1CCN1	02A	(2s)-azetidine-2-carboxylic acid
COc1cc(C)c(c(C)c1C)[S](O)(=O)=O	02B	4-methoxy-2,3,6-trimethylbenzenesulfonic acid
NCc1scc(n1)C(N)=N	02C	2-(aminomethyl)-1,3-thiazole-4-carboximidamide
NCc1sc(cc1)C(N)=N	02D	5-(aminomethyl)thiophene-2-carboximidamide
CO\C=C\C[C@@H](N)[P](O)(O)(Oc1ccccc1)Oc2ccccc2	02E	(e,1s)-1-[dihydroxy(diphenoxy)-$l^{5}-phosphanyl]-4-methoxy-but-3-en-1-amine
COCCC[C@@H](N)[P](O)(O)=O	02F	[(1s)-1-amino-4-methoxybutyl]phosphonic acid
O[C@@H](CC(O)=O)\C=C\CCS	02G	(3s,4e)-3-hydroxy-7-sulfanylhept-4-enoic acid
N[C@H](C[C@H](O)[C@@H](N)Cc1ccc(cc1)c2cccnc2)Cc3ccccc3	02H	(2s,3s,5s)-2,5-diamino-6-phenyl-1-[4-(pyridin-3-yl)phenyl]hexan-3-ol
Nc1ncnc2n3[C@H]4C[C@H](O)[C@H](O4)[C@@H](O[P](O)(O)=O)c3nc12	02I	(6s,7s,8s,10r)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6h-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate
Cc1onc(c1)C(O)=O	02J	5-methyl-1,2-oxazole-3-carboxylic acid
NC1(CCCCC1)C(O)=O	02K	1-aminocyclohexanecarboxylic acid
CC(C)(C)CNC(=O)C[C@H](N)C(O)=O	02L	n-(2,2-dimethylpropyl)-l-asparagine
Cc1ccc(CN)cc1	02N	1-(4-methylphenyl)methanamine
CC(C)(C)c1noc(C[C@H](N)C(O)=O)n1	02O	3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-l-alanine
C[n+]1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3	02P	d-phenylalanyl-n-[(4-chloro-1-methylpyridinium-2-yl)methyl]-l-prolinamide
Cc1ccccc1CCC(O)=O	02Q	3-(2-methylphenyl)propanoic acid
NCc1ccccc1Cl	02R	1-(2-chlorophenyl)methanamine
OC(=O)c1ccc(OCc2ccccc2)cc1	02S	4-(benzyloxy)benzoic acid
Cc1ccsc1CN	02T	1-(3-methylthiophen-2-yl)methanamine
CCC(C)CCCC=CCCCCCCCC(O)=O	02U	14-methylhexadec-9-enoic acid
CN[C@H](C(O)=O)c1ccc(O)c(O)c1	02V	(2s)-(3,4-dihydroxyphenyl)(methylamino)ethanoic acid
Cc1nc2ccccc2n1CCN	02W	2-(2-methyl-1h-benzimidazol-1-yl)ethanamine
CC(C)[C@H](CC(O)=O)C(O)=O	02X	(2s)-2-(propan-2-yl)butanedioic acid
N[C@@H](CCC(=O)C[N+]#N)C(O)=O	02Y	6-diazonio-5-oxo-l-norleucine
NC(=O)c1sc(Nc2ccccc2)nc1N	02Z	4-amino-2-(phenylamino)-1,3-thiazole-5-carboxamide
O[C@H]1CO[C@@H]2C[C@@H](C[C@H]12)OC(O)=O	030	(3r,3ar,5r,6ar)-3-hydroxyhexahydro-2h-cyclopenta[b]furan-5-yl hydrogen carbonate
COc1ccc(cc1)[S](=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3C[C@@H]4CCO[C@@H]4C3)C[C@H]5CCC(=O)N5	031	(3as,5r,6ar)-hexahydro-2h-cyclopenta[b]furan-5-yl [(1s,2r)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2r)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate
CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(Cl)cc4	032	n-(3-{[5-(4-chlorophenyl)-1h-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide
CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)cc2)C(O)=O	033	n-({4'-[(1-benzofuran-2-ylcarbonyl)amino]-1,1'-biphenyl-4-yl}sulfonyl)-l-valine
CC(C)c1onc(c1COc2ccc(cc2)c3ccc4[nH]c(cc4c3)C(O)=O)c5c(Cl)cccc5Cl	034	5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1h-indole-2-carboxylic acid
OC(=O)[C@H](CCCCCO[P](O)(O)=O)O[P](O)(O)=O	035	(2s)-2,7-bis(phosphonooxy)heptanoic acid
OC(=O)[C@@H](CCCCCO[P](O)(O)=O)O[P](O)(O)=O	036	(2r)-2,7-bis(phosphonooxy)heptanoic acid
OC(=O)[C@H]1NC[C@@H]2CCC[C@H]12	037	(1s,3ar,6as)-octahydrocyclopenta[c]pyrrole-1-carboxylic acid
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]nnn1)C(C)C)C(=O)NC[C@](O)(CCc2ccccc2)C(=O)Nc3cccc(c3)C(O)=O	038	3-[[(2s)-2-[[[(2s)-2-[[(2s)-2-[[(2s)-2-azanyl-3-(1h-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid
COc1ccccc1N2C(=O)c3c(Cl)cccc3N=C2CSc4ncnc5[nH]cnc45	039	2-((9h-purin-6-ylthio)methyl)-5-chloro-3-(2-methoxyphenyl)quinazolin-4(3h)-one
CCC[C@H](N)C(=O)C(=O)NC1CC1	03A	(3s)-3-amino-n-cyclopropyl-2-oxohexanamide
CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3ccc(cc3)N4CCN(CC4)c5cccc(c5)c6c(n(C)c(C)c6C(O)=O)c7ccc(Cl)cc7	03B	5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2r)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimethyl-1h-pyrrole-3-carboxylic acid
Cc1ccccc1n2ncc(c2N)C(=O)c3cccc(c3)C4CCN(CC4)[S](C)(=O)=O	03C	[5-amino-1-(2-methylphenyl)-1h-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC2CC2)C[C@H](O)[C@@H](O)Cc3ccccc3	03D	(2r,4s,5s)-n-[(2s,3r,4s)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide
NC1(CCCCCC1)C(O)=O	03E	1-aminocycloheptanecarboxylic acid
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC	03F	(9z)-n-[(2s,3r,4e)-1-(beta-d-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide
CC1(C)CC(CC(C)(C)N1)NC(=O)C(=O)Nc2ccc(Cl)cc2	03G	n-(4-chlorophenyl)-n'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide
CC(C)C[C@H](Cl)C(O)=O	03H	(2s)-2-chloro-4-methylpentanoic acid
C[C@@](CCc1ccc(cc1)c2ccc(OCCCN3CCOCC3)cc2)(C(=O)NO)[S](C)(=O)=O	03I	(2r)-n-hydroxy-2-methyl-2-(methylsulfonyl)-4-{4'-[3-(morpholin-4-yl)propoxy]biphenyl-4-yl}butanamide
OC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3	03J	3-[4-(4-phenylthiophen-2-yl)phenyl]propanoic acid
NC(=O)c1ccc(cc1)C(=O)Nc2cc([nH]n2)C3CC3	03K	n-(5-cyclopropyl-1h-pyrazol-3-yl)benzene-1,4-dicarboxamide
OC(=O)c1ccccc1C(=O)NCc2c(Cl)cccc2Sc3ccc(Cl)cc3Cl	03L	2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}carbamoyl)benzoic acid
Cc1c(Cl)ccc2c(c[nH]c12)\C=C3/NC(=O)N(Cc4ccc(F)c(F)c4)C3=O	03M	(5z)-5-[(6-chloro-7-methyl-1h-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione
NCC1CCN(CC1)C(N)=N	03N	4-(aminomethyl)piperidine-1-carboximidamide
CN1[C@@H](CNc2ccc(cc2)C(O)=O)CNC3=C1C(=O)NC(=N3)N	03O	4-({[(6s)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoic acid
CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12	03P	n-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5h-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide
OCCOCCn1ccc2ncnc(Nc3cnc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12	03Q	2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5h-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol
C[C@@H](CCc1ccccc1)Nc2c(F)c(Oc3cccc(c3)C(N)=N)nc(Oc4ccccc4C(O)=O)c2F	03R	2-({6-{3-[amino(imino)methyl]phenoxy}-3,5-difluoro-4-[(1-methyl-3-phenylpropyl)amino]-2-pyridinyl}oxy)benzoic acid
C[S](O)(=O)=O	03S	methanesulfonic acid
N[S](=O)(=O)c1sc2ccccc2c1	03T	1-benzothiophene-2-sulfonamide
CCC(/O)=C(C#N)/C(=O)Nc1ccc(c2ccc(F)cc2)c(c1)C(=O)OC	03U	methyl 4-{[(2z)-2-cyano-3-hydroxypent-2-enoyl]amino}-4'-fluorobiphenyl-2-carboxylate
Oc1ccc2ccccc2c1	03V	naphthalen-2-ol
OC[C@@H](O)C(O)O	03W	(2r)-propane-1,1,2,3-tetrol
COc1cc2nccc(Oc3ccc(NC(=O)C4=C(C)N(C)N(C4=O)c5ccccc5)cc3F)c2cc1OC	03X	n-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1h-pyrazole-4-carboxamide
C[C@](N)(CS)C(O)=O	03Y	2-methyl-l-cysteine
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3ccccc3	03Z	4-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
Cc1ccccc1C(=O)CC(=O)C(O)=O	040	4-(2-methylphenyl)-2,4-dioxobutanoic acid
Oc1cc(C=C)c2oc(nc2c1)c3ccc(O)c(F)c3	041	2-(3-fluoro-4-hydroxyphenyl)-7-vinyl-1,3-benzoxazol-5-ol
CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O	042	n-{[(2s,3s)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-l-threonyl-l-isoleucine
OC(=O)C(=O)CC(=O)c1cccc(Br)c1	043	4-(3-bromophenyl)-2,4-dioxobutanoic acid
COc1ccc2c(Oc3ccc(NC(=O)C4=C(C)N(C[C@@H](C)O)N(C4=O)c5ccccc5)cc3F)ccnc2c1	044	n-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[(2r)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1h-pyrazole-4-carboxamide
OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	045	beta-d-fructofuranosyl-(2->6)-beta-d-fructofuranosyl alpha-d-glucopyranoside
CN1CCN(CC1)Cc2ccc(NC(=O)N3CCc4cc(Oc5cc(NC(C)=O)ncn5)ccc34)cc2C(F)(F)F	046	5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-n-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1h-indole-1-carboxamide
Cc1ccc(cc1)n2cc(CNCC3CCCCC3)c4ccccc24	047	1-cyclohexyl-n-{[1-(4-methylphenyl)-1h-indol-3-yl]methyl}methanamine
Fc1ccc(Nc2ccc3C(=O)CCCCc3c2)cc1NC(=O)c4ccccc4	048	n-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5h-benzo[7]annulen-2-yl)amino]phenyl}benzamide
CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@]2(C)CO2	049	2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-d-xylitol
O=C(Cc1ccccc1)Nc2sc(CCSCCc3sc(NC(=O)Cc4ccccc4)nn3)nn2	04A	n,n'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide)
C[C@H](CO)[C@H](O)[C@@H](N)Cc1ccccc1	04B	2-amino-1,2,4-trideoxy-4-methyl-1-phenyl-d-xylitol
COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H](C)CO)cc1	04C	1,2,4-trideoxy-4-methyl-2-{[n-(morpholin-4-ylacetyl)-l-alanyl-o-methyl-l-tyrosyl]amino}-1-phenyl-d-xylitol
CC(C)C[C@H](N)[C@H](O)[C@H](C)CO	04D	(2r,3r,4s)-4-amino-2,6-dimethylheptane-1,3-diol
OC(=O)CI	04E	iodoacetic acid
N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)[S](O)(=O)=O	04F	(1s,2s)-2-amino-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Oc1ccc2N=C3C=CC(=O)C=C3Oc2c1	04G	7-hydroxy-3h-phenoxazin-3-one
NC[C@@H]1CCCN(C1)C(N)=N	04H	(3s)-3-(aminomethyl)piperidine-1-carboximidamide
Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1	04J	aminopterin
CCN(CC)CCOc1ccc(Nc2ncc3C=C(Oc4ccc(F)cc4)C(=O)N(C)c3n2)cc1	04K	2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8h)-one
Cc1ccc(NC(=O)/C=C/c2ccccc2)cc1C(=O)Nc3cnc4[nH]c(nc4c3)c5ccccc5	04L	2-methyl-n-(2-phenyl-3h-imidazo[4,5-b]pyridin-6-yl)-5-{[(2e)-3-phenylprop-2-enoyl]amino}benzamide
CCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)[S](=O)(=O)N3CCOCC3)c1	04M	5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}benzoic acid
N[C@H]1[C@@H](O)O[C@@H]2CO[C@H](O[C@H]2[C@@H]1O)c3ccccc3	04N	2-amino-2-deoxy-4,6-o-(phenylmethylidene)-alpha-d-glucopyranose
N[C@H]1[C@@H](O)O[C@@H]2CO[C@@H](CCc3ccccc3)O[C@H]2[C@@H]1O	04O	2-amino-2-deoxy-4,6-o-[(1r)-3-phenylpropylidene]-alpha-d-glucopyranose
NC(=N)N1CCC[C@@H](CO)C1	04P	(3r)-3-(hydroxymethyl)piperidine-1-carboximidamide
OC(=O)CNCc1ccccc1	04Q	n-benzylglycine
OC(=O)Cn1nc(c2CCCCc12)C(F)(F)F	04R	[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1h-indazol-1-yl]acetic acid
N[C@@H]1CCNC1	04S	(3r)-pyrrolidin-3-amine
CC(=O)Nc1ccc(Nc2ccc(cc2[N+]([O-])=O)[S](C)(=O)=O)cc1	04T	n-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)acetamide
OC(=O)[C@@H]1C[C@@H](CN1)N=[N+]=N	04U	azanylidene-[(3s,5s)-5-carboxypyrrolidin-3-yl]imino-azanium
OC(=N)[C@@H]1CCCN1	04V	(2s)-pyrrolidine-2-carboximidic acid
CCCCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)[N+]([O-])=O)c1	04W	2-{[3-(decyloxy)benzyl]oxy}-5-nitrobenzoic acid
OC(=O)[C@@H]1CC=C(CN1)CN2CCOCC2	04X	(2s)-5-(morpholin-4-ylmethyl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid
O=C(NC1CC1)C2CCN(CC2)c3cnccc3c4ccccc4	04Y	n-cyclopropyl-1-(4-phenylpyridin-3-yl)piperidine-4-carboxamide
COc1cccc(c1)C(=O)c2sc(Nc3ccc(cc3)[S](N)(=O)=O)nc2N	04Z	4-{[4-amino-5-(3-methoxybenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
OC(=O)[C@@H]1CC[C@H](N[S](=O)(=O)c2ccc3cc(OCc4ccc(cc4F)C#N)ccc3c2)[C@@H](C1)C(O)=O	051	(1r,3r,4s)-4-[({6-[(4-cyano-2-fluorobenzyl)oxy]naphthalen-2-yl}sulfonyl)amino]cyclohexane-1,3-dicarboxylic acid
Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c(NCCN5CCOCC5)cc(Oc6ccccc6)nc34	052	n-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide
Nc1cc(Cn2c3ccc(cc3c(C4=CC=CNC4=O)c2C(O)=O)C(F)(F)F)ccn1	053	1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1h-indole-2-carboxylic acid
Nc1cc(Cn2c3ccc(cc3c(N4C(=O)Nc5cscc5C4=O)c2C(O)=O)C(F)(F)F)ccn1	054	1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4h)-yl)-5-(trifluoromethyl)-1h-indole-2-carboxylic acid
Cc1cccc(Cl)c1NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(O)=O)c4ccccc4	055	(2s)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid
OC(=O)c1cccc(CSCc2ccc(Cl)cc2Cl)c1	056	3-[(2,4-dichlorophenyl)methylsulfanylmethyl]benzoic acid
Cn1cc(c2[nH]c3ncccc3c2)c4cc(ccc14)C(=O)NC(C)(C)CO	057	n-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1h-pyrrolo[2,3-b]pyridin-2-yl)-1h-indole-5-carboxamide
OC(=O)c1n(Cc2ccccc2)c3ccc(Cl)cc3c1c4ccccc4F	058	1-benzyl-5-chloro-3-(2-fluorophenyl)-1h-indole-2-carboxylic acid
CC(C)[C@H](N[S](=O)(=O)CCc1ccccc1)[P@](O)(=O)C[C@H](C(O)=O)c2cccc(CN)c2	059	(2s)-2-[3-(aminomethyl)phenyl]-3-{(s)-hydroxy[(1r)-2-methyl-1-{[(2-phenylethyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid
CC1=CN([C@@H]2O[C@@]3(CNC(=O)C[C@H]4[C@H]5OC[C@]4(CO[P](O)(O)=O)O[C@H]5N6C=C(C)C(=O)NC6=O)CO[C@@H]2[C@@H]3O)C(=O)NC1=O	05A	[(1r,3r,4r,7s)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-[2-[[(1s,3r,4r,7s)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-oxidanyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methylamino]-2-oxidanylidene-ethyl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate
O=C1NCC2(CCNCC2)c3[nH]c(cc13)c4ccnc(n4)c5ccc6OCOc6c5	05B	2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'h)-one
C[C@@H]1CNCCN1c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(C)c56	05C	7-(8-methylnaphthalen-1-yl)-4-[(2~{r})-2-methylpiperazin-1-yl]-2-[[(2~{s})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{h}-pyrido[3,4-d]pyrimidine
CN(C)C(=O)C1CCN(CC1)c2cnccc2n3cc(C)cn3	05D	n,n-dimethyl-1-[4-(4-methyl-1h-pyrazol-1-yl)pyridin-3-yl]piperidine-4-carboxamide
NCCO[P](O)(=O)O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	05E	2-azanylethyl [(2~{s},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate
CN1CCC[C@H]1COc2nc3CN(CCc3c(n2)N4[C@@H]5CC[C@H]4CNC5)c6cccc7cccc(C)c67	05F	4-[(1~{r},5~{s})-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{s})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{h}-pyrido[3,4-d]pyrimidine
COc1cc(c(C)cc1N=Nc2c(O)ccc3cc(ccc23)[S](O)(=O)=O)[S](O)(=O)=O	05G	6-hydroxy-5-[(e)-(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CC1=CN([C@H]2C[C@H](O)[C@@H](CNC(=O)C[C@H]3[C@H]4OC[C@]3(CO[P](O)(O)=O)O[C@H]4N5C=C(C)C(=O)NC5=O)O2)C(=O)NC1=O	05H	[(1r,3r,4r,7s)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-[2-[[(2r,3s,5r)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate
CN1CCC[C@H]1COc2nc3CN(CCc3c(n2)N4C[C@@H]5CC[C@H](C4)N5)c6cccc7cccc(C)c67	05I	4-[(1~{s},5~{r})-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{s})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{h}-pyrido[3,4-d]pyrimidine
CC[C@@]1(O)CCc2ccc(nc12)N3N(CC=C)C(=O)c4cnc(Nc5ccc(cc5)N6CCN(C)CC6)nc34	05J	1-[(7r)-7-ethyl-7-hydroxy-6,7-dihydro-5h-cyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-(prop-2-en-1-yl)-1,2-dihydro-3h-pyrazolo[3,4-d]pyrimidin-3-one
CC1=CN([C@H]2C[C@H](O)[C@@H](CNC(=O)C[C@H]3C[C@@H](O[C@@H]3CO[P](O)(O)=O)N4C=C(C)C(=O)NC4=O)O2)C(=O)NC1=O	05K	[(2s,3r,5r)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[2-[[(2r,3s,5r)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]oxolan-2-yl]methyl dihydrogen phosphate
CCCCCCC[Se][C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	05L	heptyl 1-seleno-beta-d-glucopyranoside
COC1=C(OC)C(=O)C(=C(C)C1=O)CCCCCCCCCC[PH](c2ccccc2)(c3ccccc3)c4ccccc4	05M	2,3-dimethoxy-5-methyl-6-[10-(triphenyl-$l^{5}-phosphanyl)decyl]cyclohexa-2,5-diene-1,4-dione
C[C@H]1[C@@H](O)CN[C@@H]1C(O)=O	05N	(3r,4r)-4-hydroxy-3-methyl-l-proline
N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(O)=O	05O	(2s)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanal
Clc1nc(OCc2ccccc2)c3[nH]cnc3n1	05Q	6-benzyloxo-2-chloropurine
OC(=O)Cc1ccc(Cl)c(Cl)c1	05R	2-(3,4-dichlorophenyl)ethanoic acid
C[C@H]1CNCCCc2n(c3CC(C)(C)CC(=O)c3c2C)c4ccc(C(N)=O)c(N1)c4	05S	(6s)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1h-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide
NC[C@H]1CC[C@@H](CC1)NC(N)=N	05T	1-[4-(aminomethyl)cyclohexyl]guanidine
CC(C)C[C@H](N)[C@@H](O)C(C)C	05U	(3s,4s)-4-azanyl-2,6-dimethyl-heptan-3-ol
CC(C)C[C@H](N)[C@@H](O)[C@H](C)CO	05W	(2r,3s,4s)-4-azanyl-2,6-dimethyl-heptane-1,3-diol
CN1CCC(CC1)C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2	05X	2,4,6-tris(fluoranyl)-n-[6-(1-methylpiperidin-4-yl)carbonylpyridin-2-yl]benzamide
CCC(=O)Nc1nc2ccccc2n1CCc3ccccn3	05Y	~{n}-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]propanamide
Clc1nc(SCc2ccccc2)c3[nH]cnc3n1	05Z	6-benzylthio-2-chloropurine
CSC[C@@H](N)C(O)=O	060	s-methyl-d-cysteine
CCCCC1=Nc2ccc(O)cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5	061	2-butyl-6-hydroxy-3-[2'-(1h-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3h-quinazolin-4-one
NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@]3(O)c4ccccc4c5c[n+]([O-])ccc35	062	3-aza-9-hydroxy-9-fluorenylcarbonyl-l-prolyl-2-aminomethyl-5-chlorobenzylamide, n-oxide
CC(C)(C)OC(=O)N[C@@H](CCCNC(NC(=O)OC(C)(C)C)=NC(=O)OC(C)(C)C)C(=O)NCCOCCOc1cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(c(F)c4)c5ccc(cc5)C(O)=O	063	4'-{[(1r)-6-{2-[2-({n~5~-[n,n'-bis(tert-butoxycarbonyl)carbamimidoyl]-n~2~-(tert-butoxycarbonyl)-l-ornithyl}amino)ethoxy]ethoxy}-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-2'-fluoro[1,1'-biphenyl]-4-carboxylic acid
CC(C)c1onc(c1COc2ccc(/C=C/c3cccc(c3)C(O)=O)c(Cl)c2)c4c(Cl)cccc4Cl	064	3-[(e)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5OCOc5c4	065	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl(2s,3r)-3-hydroxy-4-(n-isobutylbenzo[d][1,3]dioxole-5-sulfonamido)-1-phenylbutan-2-ylcarbamate
COc1cccc(Nc2c(cnc3c(C)cc(cc23)[S](=O)(=O)c4cccc(c4)C(=O)N(C)C)C(N)=O)c1	066	6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide
[Ru]|1|2|3|4|5|6|7|8(|[CH]9[C]|1=[C]|2[C]|3=[C]|49)|[C]%10=[C]|5[C]|6([C]|7=[C]|8%10)c%11cn(nn%11)c%12ccc(cc%12)[S](N)(=O)=O	067	p-(4-ruthenocenyl-1h-1,2,3-triazol-1-yl)benzenesulfonamide
CC(=O)c1ccc(cc1)c2ccc(CC[C@H](O)CC(O)=O)cc2	068	(3s)-5-(4'-acetylbiphenyl-4-yl)-3-hydroxypentanoic acid
ONC(=O)c1cccc(O)c1	069	n,3-dihydroxybenzamide
C[C@@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5(CC(F)C5)C4	06A	 1-cyclopentyl-6-[[(2r)-1-(6-fluoranyl-2-azaspiro[3.3]heptan-2-yl)-1-oxidanylidene-propan-2-yl]amino]-5h-pyrazolo[3,4-d]pyrimidin-4-one
COc1ccc(Br)c(OC)c1C(O)=O	06B	3-bromo-2,6-dimethoxybenzoic acid
CI	06C	iodomethane
CCC(=O)N1CCC[C@H]1c2ccc(OC)cc2	06D	1-[(2~{s})-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
OC(=O)CCCCCNCC1=Nc2c(sc3cc(Br)cnc23)C(=O)N1	06E	6-[(11-bromanyl-6-oxidanylidene-8-thia-3,5,13-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-4-yl)methylamino]hexanoic acid
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccc5C(=O)CCCCc5c4)c3)C(C)(C)C	06F	1-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5h-benzo[7]annulen-2-yl)amino]phenyl}urea
O[C@H]1[C@@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O[P](O)(O)=O	06G	d-myo-inositol 1,4,6-trisphosphate
C[C@@H]1Nc2cc(ccc2C(N)=O)n3c(CCCN(C)C1=O)c(C)c4C(=O)CC(C)(C)Cc34	06H	(6s)-4,6,15,15,18-pentamethyl-5,17-dioxo-2,3,4,5,6,7,14,15,16,17-decahydro-1h-12,8-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide
Cc1scnc1COc2cc(Cl)cc(c2)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O	06I	5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2h-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1h,3h)-dione
Cc1c2CCCN3CCC[C@@H]3CNc4cc(ccc4C(N)=O)n2c5CC(C)(C)CC(=O)c15	06J	(3ar)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,17,18,19-dodecahydro-13h-10,6-(metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxamide
Clc1nc(Cl)c2[nH]cnc2n1	06K	2,6-bis(chloranyl)-7h-purine
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O	06L	betulinic acid
C[S@@](=N)(=O)C1(CC1)c2cc(nc(n2)c3ccnc4[nH]ccc34)C5=CN(CCC=C)C(=O)c6[nH]ccc56	06M	6-(but-3-en-1-yl)-4-[6-{1-[(r)-s-methanesulfonimidoyl]cyclopropyl}-2-(1h-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,6-dihydro-7h-pyrrolo[2,3-c]pyridin-7-one
CCCNc1sc2ncc(n2n1)c3ccc(O)cc3	06N	4-[2-(propylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C=C\CCCCCC	06O	[(2~{r})-1-hexadecanoyloxy-3-[[(1~{s},2~{r},3~{r},4~{s},5~{s},6~{r})-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propan-2-yl] (9~{z},11~{z})-octadeca-9,11-dienoate
C[n+]1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3)cc1	06P	d-phenylalanyl-n-[(1-methylpyridinium-4-yl)methyl]-l-prolinamide
O[C@@H]([C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5	06Q	n-[(2s)-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2s,3s)-3-oxidanyl-4-oxidanylidene-1-[(3s)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
FC(F)(F)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2	06R	2-[4-(trifluoromethyl)phenyl]-3h-quinazolin-4-one
NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P@@](S)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO[P](O)(S)=O)N5C=CC(=O)NC5=O)[C@@H](O[P](O)(S)=O)[C@H]3O)c2N1	06S	o-[(2r,3s,4r,5r)-5-(2-amino-6-oxo-3,6-dihydro-9h-purin-9-yl)-2-({[(s)-({(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-4-hydroxy-2-[(thiophosphonooxy)methyl]tetrahydrofuran-3-yl}oxy)(sulfanyl)phosphoryl]oxy}methyl)-4-hydroxytetrahydrofuran-3-yl] dihydrogen (s)-phosphorothioate
C[C@H](N)C(=O)N1CCc2n(c3CC(C)(C)CC(=O)c3c2C)c4ccc(C(N)=O)c(N[C@@H](C)[C@H](C)C1)c4	06T	(5r,6s)-3-(l-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1h-12,8-(metheno)[1,5,9]triazacyclotetradecino[1,2-a]indole-9-carboxamide
CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(OC)cc(c2)c3ccncc3	06U	6-ethyl-5-{(3r)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(OC)cc(c2)N3CCOCC3	06V	6-ethyl-5-{(3r)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc(OC)cc(c2)c3ccncc3	06W	6-ethyl-5-{(3s)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
CCOC(=O)C1=C(COCCN)NC(=C([C@H]1c2ccccc2Cl)C(=O)OC)C	06X	amlodipine
OC(=O)COc1ccccc1	06Y	2-phenoxyethanoic acid
Nc1nc(Nc2cccc(F)c2)sc1C(=O)c3ccccc3	06Z	{4-amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(phenyl)methanone
N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]2O[C@@H]2Cc3ccccc3	070	(1r,2s)-2-azanyl-3-phenyl-1-[(2r,3r)-3-(phenylmethyl)oxiran-2-yl]propan-1-ol
COc1ccc(cc1Nc2ncc3CCc4c(nn(C)c4c3n2)C(N)=O)N5CCN(C)CC5	071	8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1h-pyrazolo[4,3-h]quinazoline-3-carboxamide
CCCCCCC[C@@H]1S[C@@H](CC(=O)N(Cc2ccccc2)Cc3ccccc3)C(=O)N1CCCCc4ccc(cc4)C(O)=O	072	(+/-)(2s,5s)-3-(4-(4-carboxyphenyl)butyl)-2-heptyl-4-oxo-5-thiazolidine
COC(=O)c1ccc(cc1)[C@@](C\C=C\c2ccccc2)(Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)n4nnc5ccccc45	073	(4-{(2s,4e)-2-(1h-1,2,3-benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-enyl}phenyl)(difluoro)methylphosphonic acid
CCCNC(=O)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O	074	[propylamino-3-hydroxy-butan-1,4-dionyl]-isoleucyl-proline
CC1(C)SCN([C@@H]1C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)[C@@H](O)[C@H](Cc4ccccc4)NC(=O)[C@H](C[S](C)(=O)=O)NC(=O)COc5cccc6cnccc56	075	(4r)-n-[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-3-[(2s,3s)-2-hydroxy-3-({n-[(isoquinolin-5-yloxy)acetyl]-3-(methyl sulfonyl)-l-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H]3O[C@@H]3Cc4ccccc4	076	(s)-n-((1r,2s)-1-((2r,3r)-3-benzyloxiran-2-yl)-1-hydroxy-3-phenylpropan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide
O[C@@H](CCc1ccc(cc1)c2ccccc2)CC(O)=O	077	(3s)-5-biphenyl-4-yl-3-hydroxypentanoic acid
N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](N)[C@H](O)Cc2ccccc2	078	(2r,3r,4r,5s)-3,5-bis(azanyl)-1,6-diphenyl-hexane-2,4-diol
CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](N)[C@H](O)Cc3ccccc3	079	(s)-n-((2s,3s,4r,5r)-4-amino-3,5-dihydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide
COC(=O)[C@H]1C[C@H](O)[C@@H](O)C[C@@H]1C(=O)OC	07B	dimethyl (1s,2s,4s,5s)-4,5-dihydroxycyclohexane-1,2-dicarboxylate
CSc1ncc2cc3cnccc3c(c2n1)[N+]([O-])=O	07C	2-methylsulfanyl-10-nitro-pyrido[3,4-g]quinazoline
CCc1c(C)c2C=C3N=C(C=C4[N@]5[Mg]n2c1C=C6N=C7C(=C5C(=C4C)CCC(=O)OC\C=C(/C)CC\C=C(C)\CC/C=C(C)/CCC=C(C)C)[C@@H](C(=O)OC)C(=O)C7=C6C)C(=C3C(C)=O)C	07D	trans-geranyl bacteriochlorophyll a
C[C@H](O)CCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	07E	(3s)-3-hydroxybutyl beta-d-xylopyranoside
CC1=C(Cc2ccccc2)C(=O)N(CCc3ccccc3)C(=N1)c4cccc(F)c4O	07F	5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3h)-one
CC(C)(C)NC(=O)[C@@H](N(Cc1ccc(F)c(F)c1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O	07G	3-[(1s)-2-(tert-butylamino)-1-{n-[(3,4-difluorophenyl)methyl]formamido}-2-oxoethyl]-6-chloro-1h-indole-2-carboxylic acid
O=C(N1CCN(CC1)CC2=Cc3ccccc3OC2)c4cccc(c4)c5[nH]ncc5	07H	[4-(2h-chromen-3-ylmethyl)piperazin-1-yl]-[3-(1h-pyrazol-5-yl)phenyl]methanone
C[C@H]1C[C@@H](NC(=O)\C=C/[C@H](C)OC(C)=O)[C@@H](C)O[C@H]1C/C=C(C)/C=C/[C@@H]2CC(=CC(=O)O2)C	07I	spliceostatin e (form i)
CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)cc2	07J	3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea
Cc1cccc2c(N)ccnc12	07K	8-methylquinolin-4-amine
Oc1ccc2C=CC(=O)Oc2c1	07L	7-hydroxy-2h-chromen-2-one
Oc1nc(SCc2cccnc2C#N)c3COCCc3c1C#N	07M	8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1h-pyrano[3,4-c]pyridine-5-carbonitrile
Cc1[nH]c(C(=O)N[C@@H]2CCN(C[C@@H]2F)c3sc(cn3)C(O)=O)c(Cl)c1Cl	07N	2-[(3s,4r)-4-{[(3,4-dichloro-5-methyl-1h-pyrrol-2-yl)carbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
C[C@H](C(=O)SC[C@H](N)C(O)=O)c1ccccc1	07O	s-[(2s)-2-phenylpropanoyl]-l-cysteine
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCC[C@@H]2C[C@H]2CCCCCCCCCC	07P	n-[(2s,3r)-10-[(1r,2r)-2-decylcyclopropyl]-1-(alpha-d-galactopyranosyloxy)-3-hydroxydecan-2-yl]hexacosanamide
COc1cccc(c1)[C@@H](C)NC(=O)Nc2scc(n2)c3ccncc3	07Q	1-[(1r)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
Oc1cccc(CNC(=O)Nc2scc(n2)c3ccncc3)c1	07R	1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
O=C(CN1CCN(CC1)c2ccnc(Nc3sc(cn3)c4cccnc4)c2)N5CCOCC5	07S	1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone
Cn1c2cc(sc2c3C=NN(Cc4cccc(N)c4)C(=O)c13)[S@@](C)=O	07T	6-(3-aminobenzyl)-4-methyl-2-methylsulfinyl-4,6-dihydro-5h-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one
CC(C)(N)CNc1nc(cc2cnccc12)c3ccncc3	07U	2-methyl-n~1~-[3-(pyridin-4-yl)-2,6-naphthyridin-1-yl]propane-1,2-diamine
CC(=C)[C@@H]1CC=C(C)C(=O)C1	07V	(5r)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
OC[C@@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@H]1O	07Y	(2s,3r,4r,5r)-2-(hydroxymethyl)-5-(4-nitrophenoxy)oxolane-3,4-diol
Nc1nc(Nc2ccc(cc2)C(O)=O)sc1C(=O)c3cccnc3	07Z	4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzoic acid
COc1ccc2c(onc2N3C(=O)N(Cc4cccc(c4)[C@@]5(C)OC(=O)NC5=O)c6ccccc36)c1	082	(5r)-5-(3-{[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-2,3-dihydro-1h-benzimidazol-1-yl]methyl}phenyl)-5-methyl-1,3-oxazolidine-2,4-dione
Cc1cc(C)nc(n1)C(N)=Nc2nc(cc3ccccc23)c4ccccn4	083	4,6-dimethyl-n'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimidine-2-carboximidamide
C[C@H](Nc1nccc(n1)c2n(C)c(nc2c3cccc(c3)C(F)(F)F)C4CCNCC4)c5ccccc5	084	4-[5-[2-(1-phenyl-ethylamino)-pyrimidin-4-yl]-1-methyl-4-(3-trifluoromethylphenyl)-1h-imidazol-2-yl]-piperidine
NC(=O)c1ccc(cc1)c2[nH]c(c3ccc4OCOc4c3)c(n2)c5ccccn5	085	4-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-yl)-1h-imidazol-2-yl]benzamide
Cc1[nH]c(C(=O)NC2CCN(CC2)c3cc(cc(Cl)n3)C(N)=O)c(Cl)c1Cl	087	2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1h-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide
CC(C)c1onc(c1COc2ccc3n(Cc4cccc(c4)C(O)=O)ccc3c2)c5c(Cl)cccc5Cl	088	3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1h-indol-1-yl)methyl]benzoic acid
CCn1nnc2c(C)c(ccc12)[C@@H](CC(O)=O)c3cc(C)c4CCN(Cc4c3)C(=O)c5ccccc5	08A	(3s)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1h-benzotriazol-5-yl)propanoic acid
Cc1[nH]c(cc1Br)C(=O)NC2CCN(CC2)c3ncccc3[N+]([O-])=O	08B	4-bromo-5-methyl-n-[1-(3-nitropyridin-2-yl)piperidin-4-yl]-1h-pyrrole-2-carboxamide
COc1ccc(cc1)C2=Nc3ccccc3C(=O)N2	08C	2-(4-methoxyphenyl)-3,4-dihydroquinazolin-4-one
Cc1onc(N[S](=O)(=O)c2ccc(N)cc2)c1	08D	sulfamethoxazole
Nc1cc(Cn2c3ccc(Cl)cc3c(C4=CC=CNC4=O)c2C(O)=O)ccn1	08E	1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1h-indole-2-carboxylic acid
C[S](=O)(=O)Nc1cccc(c1)[S](=O)(=O)NC(=O)c2n(Cc3ccnc(N)c3)c4ccc(Cl)cc4c2C5=CC=CNC5=O	08F	1-[(2-aminopyridin-4-yl)methyl]-5-chloro-n-({3-[(methylsulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1h-indole-2-carboxamide
C[C@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c3ccccc3	08G	1-[4-(hydroxymethyl)-1h-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1s)-1-phenylethyl]urea
Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12	08H	8-chloro-1-methyl-6-phenyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CCc1c(C)c2[nH]c1cc3nc4c([C@@H](C(=O)OC)C(=O)c4c3C)c5[nH]c(cc6nc(c2)c(C(C)=O)c6C)c(C)c5CCC(=O)OC\C=C(/C)CC\C=C(C)\CC\C=C(/C)CCC=C(C)C	08I	trans-geranyl bacteriopheophytin a
Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12	08J	8-chloro-6-(2-fluorophenyl)-1-methyl-4h-imidazo[1,5-a][1,4]benzodiazepine
CN1N=C(c2ccccc2)c3cc(Cl)ccc3n4c(C)nnc14	08K	8-chloro-1,4-dimethyl-6-phenyl-4h-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
OC(=O)[C@@H]1CCNC(=O)[C@H](CCCNC(=O)c2cnccn2)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC4CCCCC4)NC(=O)\C=C/C(=O)N1	08L	(2s,5s,8s,13s,16z)-5-benzyl-2-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxylic acid
N[C@@H](CCCNC(=O)c1cnccn1)C(O)=O	08M	n~5~-(pyrazin-2-ylcarbonyl)-l-ornithine
COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34	08N	noscapine
CCCCCCCC\C=C/CCCCCCCCCCCC(O)=O	08O	(z)-docos-13-enoic acid
OC(=O)[C@@H](CS)NC(=O)C(O)=O	08P	n-(carboxycarbonyl)-d-cysteine
CC1=CN([C@@H]2C[C@H](O)[C@@H](CO[P](O)(=O)NCCS)O2)C(=O)NC1=O	08Q	5'-o-{(s)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine
COc1ccccc1CNCCO[C@@H]2CNC[C@@H]2Cc3cc(C)cc(N)n3	08R	6-{[(3s,4s)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
CC(C)c1sc(N[S](=O)(=O)c2ccc(CCNC(=O)c3sc4cc(F)ccc4c3Cl)cc2)nn1	08S	3-chloro-6-fluoro-n-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-1-benzothiophene-2-carboxamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[Be](F)(F)F)[C@@H](O)[C@H]3O	08T	[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-tris(fluoranyl)beryllium 
OC[C@@H]1O[C@H](NC(=O)CBr)[C@H](O)[C@H]1O	08U	2-bromanyl-n-[(2s,3r,4r,5s)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide
COc1cc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(c2cc1OC)c34	08V	glaucine
CNC(=O)c1cn(cn1)c2cc3c(NC(=O)N(N[S](C)(=O)=O)C3=O)cc2C(F)(F)F	08W	n-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1h-imidazole-4-carboxamide
NC(=O)[C@@H]1CCNC(=O)[C@H](CCCNC(=O)c2cnccn2)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](C\C=C\c4ccccc4)NC(=O)\C=C/C(=O)N1	08X	(2s,5s,8s,13s,16z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-(3-phenylprop-2-en-1-yl)-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide
CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C	08Y	bromoergocryptine
NC(=O)c1ccc(Nc2sc(c(N)n2)C(=O)c3cccnc3)cc1	08Z	4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzamide
COc1ccc2c3[nH]cc[n+]3c(NC(=O)c4cccnc4)nc2c1OC	090	n-(2,3-dihydro-7,8-dimethoxyimidazo[1,2-c] quinazolin-5-yl)nicotinamide
O=C1Nc2ccccc2[C@]13CCNC3	091	(3s)-spiro[indole-3,3'-pyrrolidin]-2(1h)-one
COC(=O)[C@H]1C[C@]2(CN1)C(=O)Nc3ccccc23	092	methyl (3s,5'r)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
CC(=O)N=C1NC(=C(S1)c2ccc(Cl)c(c2)[S](=O)(=O)NCCO)C	093	n-(5-(4-chloro-3-(2-hydroxy-ethylsulfamoyl)-phenylthiazole-2-yl)-acetamide
Fc1ccc(Sc2nc3CNC(=O)N(c3cc2C4=CCNCC4)c5c(Cl)cccc5Cl)c(F)c1	094	1-(2,6-dichlorophenyl)-6-[(2,4-difluorophenyl)sulfanyl]-7-(1,2,3,6-tetrahydro-4-pyridinyl)-3,4-dihydropyrido[3,2-d]pyrimidin-2(1h)-one
O=C(OC1CCOCC1)[C@H]2C[C@]3(CN2)C(=O)Nc4ccccc34	095	tetrahydro-2h-pyran-4-yl (3s,5'r)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
COc1cc([C@H]2SCC(=O)N2c3cccnc3)c(CCCN4CCN(C)CC4)cc1O	096	(2r)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl}-3-pyridin-3-yl-1,3-thiazolidin-4-one
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C	097	(2s,3r)-n~4~-[(1s)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-n~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide
ONC(=O)[C@@H](NCC1CC1)[C@@H](Cc2cccc(O)c2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34	098	(3r)-n~2~-(cyclopropylmethyl)-n~1~-hydroxy-3-(3-hydroxybenzyl)-n~4~-[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-l-aspartamide
ONC(=O)C[C@@H](Cc1cccc(O)c1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23	099	(2r)-n~4~-hydroxy-2-(3-hydroxybenzyl)-n~1~-[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]butanediamide
O=C(OCc1ccccc1)[C@H]2C[C@]3(CN2)C(=O)Nc4ccccc34	09A	benzyl (3s,5'r)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
O=C1Nc2ccccc2[C@@]13CN[C@H](C3)C(=O)OCc4ccc(cc4)C#N	09B	4-cyanobenzyl (3s,5'r)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Brc1ccc2c([nH]cc2[C@@H]3CNC(=O)[C@@H](N3)c4c[nH]c5cc(Br)ccc45)c1	09C	(3s,5r)-3,5-bis(6-bromo-1h-indol-3-yl)piperazin-2-one
Brc1ccc2SCC[C@H](OC(=O)[C@H]3C[C@]4(CN3)C(=O)Nc5ccccc45)c2c1	09D	(4s)-6-bromo-3,4-dihydro-2h-thiochromen-4-yl (3s,5'r)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Brc1ccc2c(c1)[C@H](CC[S]2(=O)=O)OC(=O)[C@H]3C[C@]4(CN3)C(=O)Nc5ccccc45	09E	(4s)-6-bromo-1,1-dioxido-3,4-dihydro-2h-thiochromen-4-yl (3s,5'r)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
O=C1Nc2ccccc2[C@@]13CN[C@H](C3)C(=O)OC4(CCCCC4)C#N	09F	1-cyanocyclohexyl (3s,5'r)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Brc1cc(COC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc4ccccc34)ccc1C#N	09G	3-bromo-4-cyanobenzyl (3s,5'r)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
O=C(Nc1ccccc1N2CCNCC2)c3csc(n3)c4ccc5OCCc5c4	09H	2-(2,3-dihydro-1-benzofuran-5-yl)-n-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
NC(=N)NC(=O)c1nc(c2oc3cccc(F)c3c2)c(nc1N)N4CCCCCC4	09I	3-azanyl-5-(azepan-1-yl)-n-carbamimidoyl-6-(4-fluoranyl-1-benzofuran-2-yl)pyrazine-2-carboxamide
CCN1n2c(C=C(C1=O)c3cc(ccc3C)C(=O)NC4CC4)nnc2c5c(F)cccc5Cl	09J	3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydro[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-n-cyclopropyl-4-methylbenzamide
FC(F)(F)Oc1ccc(CC(=O)Nc2[nH]nc(c2)C3CC3)cc1	09K	n-(5-cyclopropyl-1h-pyrazol-3-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CC5	09L	4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2h)-one
Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3ccccc3N(O)C2=O)c1O	09M	(5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC	09N	(11z,14z)-n-[(2s,3s,4r)-1-(alpha-d-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
C1CNCCN(C1)c2cccnc2	09O	1-(pyridin-3-yl)-1,4-diazepane
CCOc1cncc(c1)N2CCCNCC2	09P	1-(5-ethoxypyridin-3-yl)-1,4-diazepane
C1CNCCN(C1)c2cncc(c2)c3ccccc3	09Q	1-(5-phenylpyridin-3-yl)-1,4-diazepane
Brc1ccc(cn1)N2CCCNCC2	09R	1-(6-bromopyridin-3-yl)-1,4-diazepane
CCOc1cc(cnc1Br)N2CCCNCC2	09S	1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane
Cc1cc2ncn(Cc3ccc(Cl)c(Cl)c3)c2cc1C	09T	1-(3,4-dichlorobenzyl)-5,6-dimethyl-1h-benzimidazole
COCC1CC1	09U	(methoxymethyl)cyclopropane
OCC1CC1	09V	cyclopropylmethanol
NC(=N)c1sc(CNC(=O)c2cccc3CCOc23)c(c1)c4ccccc4	09W	~{n}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
OC[C@@H]1O[C@@H](NC(=O)CBr)[C@H](O)[C@H]1O	09X	2-bromanyl-n-[(2r,3r,4r,5s}-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide
COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C)ccn1	09Y	5-hydroxy-n-[2-(2-methoxypyridin-4-yl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CC(C)Nc1sc(c(N)n1)C(=O)c2cccnc2	09Z	[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
Nc1ncnc2n(cnc12)[C@H]3O[C@@H](CO[P](O)(O)=O)[C@H](O)[C@@H]3O	0A	l-adenosine-5'-monophosphate
C[C@](N)(CC(O)=O)C(O)=O	0A0	2-methyl-l-aspartic acid
COc1ccc(C[C@H](N)C(O)=O)cc1	0A1	o-methyl-l-tyrosine
CCO[B-](O)(OCC)[C@@H](N)CCCCN	0A2	[(1r)-1,5-diaminopentyl][bis(ethanolato)]hydroxyborate(1-)
CO\N=C(/C(=O)N[C@@H]([C@@H]1NC(=C(C)CS1)C(O)=O)C(O)=O)c2csc(N)n2	0A3	(2r)-2-[(r)-{[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
OC(=O)[C@@H](NC(=O)Cc1sccc1)[C@H]2SCC(=C)C(=N2)C(O)=O	0A4	(2r)-2-{(r)-carboxy[(thiophen-2-ylacetyl)amino]methyl}-5-methylidene-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
OC(=O)CCCBr	0A5	4-bromobutanoic acid
CCOC(=O)[C@H](O)CC(O)=O	0A6	(3r)-4-ethoxy-3-hydroxy-4-oxobutanoic acid
OC(=O)Cc1ccccc1C(O)=O	0A7	2-(carboxymethyl)benzoic acid
N[C@@H](CSC(=O)NCCCl)C(O)=O	0A8	s-[(2-chloroethyl)carbamoyl]-l-cysteine
COC(=O)[C@@H](N)Cc1ccccc1	0A9	methyl l-phenylalaninate
COC(=O)[C@@H](N)C(C)C	0AA	methyl l-valinate
C[C@H]1C=COC(=O)[C@H]1N	0AB	(3s,4s)-3-amino-4-methyl-3,4-dihydro-2h-pyran-2-one
N[C@@H](Cc1ccccc1)[C@@H](O)CCC(O)=O	0AC	(4s,5s)-5-amino-4-hydroxy-6-phenylhexanoic acid
CCCNC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	0AD	2'-deoxy-n-propylguanosine 5'-(dihydrogen phosphate)
CC(C)[C@@H]1[NH+](Cc2ccc3c(NC[C@]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)cccc3c2)CC17CCC7	0AE	(3~{r})-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-3-[[[6-[[(3~{s})-3-propan-2-yl-2-azoniaspiro[3.3]heptan-2-yl]methyl]naphthalen-1-yl]amino]methyl]piperidin-3-ol
N[C@@H](Cc1c[nH]c2c(O)cccc12)C(O)=O	0AF	7-hydroxy-l-tryptophan
CCOC(=O)N[C@@H](CC(C)C)C(O)=O	0AG	n-(ethoxycarbonyl)-l-leucine
N[C@@H](COC(=O)CBr)C(O)=O	0AH	o-(bromoacetyl)-l-serine
CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O	0AI	methyl 2-(acetylamino)-2-deoxy-alpha-d-galactopyranosiduronic acid
CCS[C@H](C)SC	0AJ	(1r)-1-(ethylsulfanyl)-1-(methylsulfanyl)ethane
N[C@@H](CC(=O)OCCCl)C(O)=O	0AK	(2s)-2-amino-4-(2-chloroethoxy)-4-oxobutanoic acid
OC[C@@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[P](O)(O)=O	0AL	4-o-phosphono-d-glycero-beta-d-manno-heptopyranose
CCCSSCCCNc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	0AM	2'-deoxy-n-[3-(propyldisulfanyl)propyl]adenosine 5'-(dihydrogen phosphate)
Clc1cc(Cl)cc(c1)[S](=O)(=O)N2[C@@H]3CCC[C@H]2C(=O)N(C[C@@H]3/C=C/c4ccccc4Cl)Cc5ccccn5	0AN	(1~{s},5~{s},6~{r})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-[(~{e})-2-(2-chlorophenyl)ethenyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
N[C@@H](Cc1cccc2ccccc12)C=O	0AO	(2s)-2-amino-3-naphthalen-1-ylpropanal
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO[P](O)(O)=O)O2	0AP	2'-deoxycytidine 3',5'-bis(dihydrogen phosphate)
CC(=O)NC(=N)NCCC[C@H](N)C(O)=O	0AR	n-[n-[(4s)-4-azanyl-5-hydroxy-5-oxo-pentyl]carbamimidoyl]ethanamide
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O	0AS	asiatic acid
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O	0AT	2-(acetylamino)-2-deoxy-6-o-phosphono-alpha-d-glucopyranose
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(I)C(=O)NC2=O	0AU	5-iodouridine 5'-(dihydrogen phosphate)
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc23	0AV	2'-o-methyladenosine 5'-(dihydrogen phosphate)
NC(=N)c1sc(CNC(=O)c2ccc3OCCc3c2)c(c1)c4ccccc4	0AW	~{n}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
O[C@H]([C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5	0AX	n-[(2s)-3-cyclohexyl-1-oxidanylidene-1-[[(2s,3r)-3-oxidanyl-4-oxidanylidene-1-[(3s)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
CCOB(OCC)[C@@H](N)CCCCN	0AY	diethyl [(1r)-1,5-diaminopentyl]boronate
O[C@H]1CN[C@H](C1)C(O)=O	0AZ	(4r)-4-hydroxy-d-proline
O=C1[C@@H](CCCN1[C@@H]2CCCN(C2)c3ncnc4[nH]ccc34)Nc5ccccc5	0B0	(3r,3'r)-3-anilino-1'-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one
COc1cccc(c1)c2cccc(c2)[C@@H]3C[C@@H]3C4=CC(=O)N(C)C(=N4)N	0B1	2-amino-6-[(1s,2r)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl]-3-methylpyrimidin-4(3h)-one
C[C@H](CO)C(=O)[C@@H](N)CC1CCCCC1	0B2	(2s,4r)-2-amino-1-cyclohexyl-5-hydroxy-4-methylpentan-3-one
CN1C(=O)C[C@@](C)(CCc2ccccc2)N=C1N	0B3	(6r)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-4(3h)-one
CN1C(=O)C[C@](C)(N=C1N)[C@@H]2C[C@H]2c3ccccc3	0B4	(6s)-2-amino-3,6-dimethyl-6-[(1r,2r)-2-phenylcyclopropyl]-5,6-dihydropyrimidin-4(3h)-one
CC(F)(F)[C@H]1OC(=N[C@@](C)([C@H]1F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N	0B5	~{n}-[3-[(4~{r},5~{r},6~{s})-2-azanyl-6-[1,1-bis(fluoranyl)ethyl]-5-fluoranyl-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
C[C@]1(C=C(CF)OC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F	0B6	~{n}-[3-[(4~{s})-2-azanyl-6-(fluoranylmethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
NC(=N)c1sc(CNC(=O)c2ccc3cc[nH]c3c2)c(c1)c4ccccc4	0B7	~{n}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-1~{h}-indole-6-carboxamide
CN1C(=O)N(CC(=O)OCCOc2ccc3ccc4cccc5ccc2c3c45)C(=O)c6c(C)c(ccc16)C(=O)C7=C(O)CCCC7=O	0B8	2-pyren-1-yloxyethyl 2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]ethanoate
Fc1cc(Cl)cc(N[C@H](C2CC2)C(=O)N[C@@H]3CCCN(C3)c4ncnc5[nH]ccc45)c1	0B9	(2r)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-n-[(3r)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CC(C)[C@@H]1N(Cc2ccc(c(O)c2)C(=O)NC[C@]3(O)CCCN(C3)c4ncnc5[nH]ccc45)CC16CCC6	0BA	2-oxidanyl-n-[[(3r)-3-oxidanyl-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]-4-[[(3s)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide
Cc1cccc2scc(CN3C(=O)N(CCCC(O)=O)c4ccccc34)c12	0BB	4-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3-dihydro-1h-benzimidazol-1-yl}butanoic acid
CCOc1ccc(cc1NC(=O)c2cc(cc(c2)c3n[nH]nn3)c4cscn4)C(C)=O	0BC	~{n}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{h}-1,2,3,4-tetrazol-5-yl)-5-(1,3-thiazol-4-yl)benzamide
CC(C)CC(CC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O	0BD	3-methyl-1-(2-methylpropyl)butyl 4-o-beta-l-gulopyranosyl-beta-d-glucopyranoside
[Be++]	0BE	beryllium
ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(cc3)c4cccc5ccccc45	0BF	8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
CN(CCNC(=O)CNc1ccccc1)c2ncnc3[nH]ccc23	0BG	n-{2-[methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-n~2~-phenylglycinamide
CC(C)[C@@H]1N(Cc2ccc(c(O)c2)C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5cccc6sccc56)ncn4)CC17CCC7	0BH	n-[[(3r)-1-[6-(1-benzothiophen-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-4-[[(3s)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide
COCc1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNC4(CC4)c5cccc(c5)C(C)C)c3	0BI	(4s)-4-[(1r)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric yclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
COC(=O)c1cc(C)cc(O)c1C(=O)c2c(O)cccc2O	0BJ	methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3-oxidanyl-benzoate
COc1cc(ncn1)C(=O)Nc2ccc(F)c(c2)[C@]3(CF)CC[C@](C)(C(=N3)N)[S](C)(=O)=O	0BK	n-{3-[(2s,5r)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide
C[C@@H]1[C@H](Oc2ccccc12)C(=O)NCc3sc(cc3c4ccccc4)C(N)=N	0BL	(2~{s},3~{s})-~{n}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
C[S](=O)(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCC3CCN(CC3)C(N)=N	0BM	n-(methylsulfonyl)-d-phenylalanyl-n-[(1-carbamimidoylpiperidin-4-yl)methyl]-l-prolinamide
N[C@@H](Cc1ccc(cc1)C(N)=N)C(O)=O	0BN	4-carbamimidoyl-l-phenylalanine
O[C@H]([C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NC5CC5	0BO	n-[(2s)-3-cyclohexyl-1-[[(2s,3r)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3s)-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide
c1ccc(nc1)c2ccccn2	0BP	2,2'-bipyridine
O=C1NN=C(N1)c2[nH]c3ccccc3n2	0BQ	5-(1h-benzimidazol-2-yl)-2,4-dihydro-3h-1,2,4-triazol-3-one
CC[C@H]1C[N@@]2CC[C@@H]1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34	0BR	(4beta,8alpha,9r)-6'-methoxy-10,11-dihydrocinchonan-9-ol
NC(=N)c1sc(CNC(=O)Cc2ccc3OCOc3c2)c(c1)c4ccccc4	0BS	2-(1,3-benzodioxol-5-yl)-~{n}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]ethanamide
CC1=CN([C@H]2C[C@H]3O[C@](OC[C@H]3O2)(c4ccc(I)cc4)[P](O)(O)=O)C(=O)NC1=O	0BT	1-{2-deoxy-3,5-o-[(4-iodophenyl)(phosphono)methylidene]-beta-d-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1h,3h)-dione
O[S](=O)(=O)c1cc2c(ccc(NC(=O)c3cccc(NC(=O)Nc4cccc(c4)C(=O)Nc5ccc(c6cc(cc(c56)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O)c3)c2c(c1)[S](O)(=O)=O)[S](O)(=O)=O	0BU	8-({3-[({3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)amino]benzoyl}amino)naphthalene-1,3,5-trisulfonic acid
O=CCc1cc2ccccc2c3ccccc13	0BV	phenanthren-9-ylacetaldehyde
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c3cccc(OC)c3)c1	0BW	methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
OC(=O)c1ccc(Nc2nccc(Nc3ccccc3)n2)cc1	0BX	4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid
OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1	0BY	4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid
OC(=O)c1ccc(Nc2nccc(Nc3ccccc3F)n2)cc1	0BZ	4-({4-[(2-fluorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid
NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](CO[P](O)(O)=O)[C@H](O)[C@@H]2O	0C	l-cytidine-5'-monophosphate
OC(=O)c1ccc(Nc2nccc(Nc3ccccc3c4ccccc4)n2)cc1	0C0	4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic acid
C[S](=O)(=O)NC(=O)c1n(Cc2cc(F)ccc2F)c3ccc4CCOc4c3c1C5=CC=CNC5=O	0C1	6-(2,5-difluorobenzyl)-n-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2h-furo[2,3-e]indole-7-carboxamide
C[C@@H]1COc2c1ccc3n(Cc4cc(F)ccc4F)c(C(=O)N[S](C)(=O)=O)c(C5=CC=CNC5=O)c23	0C2	(3s)-6-(2,5-difluorobenzyl)-3-methyl-n-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2h-furo[2,3-e]indole-7-carboxamide
OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1	0C3	4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid
OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1	0C4	4-({4-[(2-bromophenyl)amino]pyrimidin-2-yl}amino)benzoic acid
OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1	0C5	4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoic acid
OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1	0C6	4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid
Clc1ccccc1Nc2ccnc(Nc3ccc(cc3)c4[nH]nnn4)n2	0C7	n~4~-(2-chlorophenyl)-n~2~-[4-(1h-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine
OC(=O)c1ccc(Nc2nccc(Nc3ccccc3OC(F)(F)F)n2)cc1	0C8	4-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid
OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(O)=O)n2)cc1	0C9	2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CC(C)c1cc2c(cc(OC3CCN(CC3)C(C)=N)cc2C(O)=O)n1Cc4ccc5ccc(cc5c4)C(N)=N	0CA	1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1z)-ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1h-indole-4-carboxylic acid
CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc4ccc(cc4c3)C(N)=N)[S](=O)(=O)CC(O)=O	0CB	{[(7-carbamimidoylnaphthalen-2-yl)methyl][4-({1-[(1e)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]sulfamoyl}acetic acid
CC1(C)[C@@H]2CC[C@@]34C[C@@]5(C)C=C6C(=O)OC[C@@]36[C@@](C)(C[C@H]4[C@@]2(C)C=CC1=O)C5=O	0CC	andiconin d
CC(C)n1c2ccc(cc2c3c4C=NC(=O)c4c5c(CCc6nn(C)cc56)c13)[C@@H]7CCCCO7	0CE	2-methyl-11-(1-methylethyl)-8-[(2s)-tetrahydro-2h-pyran-2-yl]-2,11,12,13-tetrahydro-4h-indazolo[5,4-a]pyrrolo[3,4-c]carbazol-4-one
O[P](O)(=O)O[P](O)(=O)OCC#C	0CG	prop-2-yn-1-yl trihydrogen diphosphate
OCCCCO[P](O)(=O)O[P](O)(O)=O	0CH	4-hydroxybutyl trihydrogen diphosphate
CCC(=O)N1CC[C@@H](C1)Oc2nc(cc3ccccc23)C4=NNC(=O)N4	0CI	5-(1-{[(3s)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3h-1,2,4-triazol-3-one
CC(=O)CCCO[P](O)(=O)O[P](O)(O)=O	0CJ	4-oxopentyl trihydrogen diphosphate
Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCCCC4	0CK	4-[1-cyclohexyl-4-(4-fluorophenyl)-1h-imidazol-5-yl]pyrimidin-2-amine
ClCCCCl	0CL	1,3-dichloropropane
CC#CCO[P](O)(=O)O[P](O)(O)=O	0CM	but-2-yn-1-yl trihydrogen diphosphate
O[P](O)(=O)O[P](O)(=O)OC[CH]=[C]=[CH2]	0CN	buta-2,3-dien-1-yl trihydrogen diphosphate
CC(C)(O)C[C@H]1CO[C@@](C)(C1)[C@H]2CC[C@H]3/C(CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C	0CO	(1s,3r,5z,7e,14beta,17alpha,23r)-23-(2-hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol
COc1ccc(cc1O[C@H]2C[C@@H]3CC[C@H]2C3)C4CNC(=O)NC4	0CP	5-{3-[(1s,2s,4r)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyphenyl}tetrahydropyrimidin-2(1h)-one
COc1cc2Cc3cc4OCCOc5cc6Cc7cc(OCc8cn(CCc9ccc(cc9)[S](N)(=O)=O)nn8)c%10OCCOc%11cc(Cc3cc4OC)c(Cc2cc1OCCOc%12cc(Cc6cc5OCc%13cn(CCC(O)=O)nn%13)c(Cc7c%10)cc%12OCc%14cn(CCC(O)=O)nn%14)cc%11OC	0CR	momo-2-[4-(2-(4-(methoxy)-1h-1,2,3-triazol-1-yl)ethyl)benzenesulfonamide]-7,12-bis-[3-(4-(methoxy)-1h-1,2,3-triazol-1-y l)propanoic acid]-cryptophane-a
N[C@@H](C[S@@](=O)OO)C(O)=O	0CS	3-[(s)-hydroperoxysulfinyl]-l-alanine
[nH]1nnc2ccccc12	0CT	1h-benzotriazole
Clc1cc(Cl)c2[nH]nnc2c1	0CU	5,7-dichloro-1h-benzotriazole
COc1cc(C)c2nc3[nH]nc(C)c3c(N4CCNCC4)c2c1	0CV	6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1h-pyrazolo[3,4-b]quinoline
CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O)C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1	0CX	(2r,3as,5ar,5bs,9s,13s,14r,16as,16br)-9-ethyl-2,13-dihydroxy-14-methyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-1h-as-indaceno[3,2-d]oxacyclododecine-7,15-dione
Oc1ccc(cc1)C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F	0CZ	4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol
Oc1ccc(cc1)C(=C(Cl)Cl)c2ccc(O)cc2	0D1	4,4'-(2,2-dichloroethene-1,1-diyl)diphenol
O=C1NC(=O)[C@](N1)(c2ccccc2)[C@]3(NC(=O)NC3=O)c4ccccc4	0D2	(4r,4's)-4,4'-diphenyl-4,4'-biimidazolidine-2,2',5,5'-tetrone
C[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)NCC(N)=O	0D3	n-[(2s)-2-benzyl-3-sulfanylpropanoyl]-l-alanylglycinamide
CC(C)C[C@H](NC(=O)N1CCNCC1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3	0D6	n-{(1r)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-n~2~-(piperazin-1-ylcarbonyl)-l-leucinamide
NCCCO	0D8	3-aminopropan-1-ol
Nc1ncnc2n(cnc12)[C@@H]3C[C@@H](O)[C@H](CO[P](O)(O)=O)O3	0DA	2'-deoxy-l-ribo-furanosyl adenosine-5'-monophosphate
OC(=O)[C@H](CCc1ccccc1)CC2(CCCC2)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(O)=O	0DB	n-({1-[(2s)-2-carboxy-4-phenylbutyl]cyclopentyl}carbonyl)-l-tryptophan
NC1=NC(=O)N(C=C1)[C@@H]2C[C@@H](O)[C@H](CO[P](O)(O)=O)O2	0DC	2'-deoxy-l-ribo-furanosyl cytosine-5'-monophosphate
CN1C(=O)Nc2ncc(cc12)c3ccccc3	0DF	1-methyl-6-phenyl-1,3-dihydro-2h-imidazo[4,5-b]pyridin-2-one
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3C[C@@H](O)[C@H](CO[P](O)(O)=O)O3	0DG	2'-deoxy-l-ribo-furanosyl guanine-5'-monophosphate
N[C@H](Cc1cccc(Cl)c1)C(=O)N2CCN(CC2)C(=O)c3cc(F)ccc3F	0DI	(2r)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one
CN1C(=O)Nc2ncc(cc12)c3cccc(c3)C(N)=O	0DJ	3-(1-methyl-2-oxo-2,3-dihydro-1h-imidazo[4,5-b]pyridin-6-yl)benzamide
CC1=CN([C@H]2C[C@H](O)[C@@H](CF)O2)C(=O)NC1=O	0DN	5'-deoxy-5'-fluorothymidine
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN3CC[C@H](C[C@H]3C(=O)NC(C)(C)C)[S](=O)(=O)c4ccncc4	0DO	(2r,4s)-n-tert-butyl-1-[(2s,3s)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxamide
Nc1snnc1c2ccccc2	0DQ	4-phenyl-1,2,3-thiadiazol-5-amine
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	0DS	n-{(2r)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-l-leucyl-l-phenylalaninamide
CC1=CN([C@@H]2C[C@@H](O)[C@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	0DT	2'-deoxy-l-ribo-furanosyl thymidine-5'-monophosphate 
CN1C(=CC(=C(C1=O)c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)C(F)(F)F)C	0DU	n-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-l-phenylalanine
CC(C)C1=C2[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](C)[C@@H]4CC[C@H](CO)/C4=C/[C@@]2(C)CC1	0DV	(4r,5r,6r,6as,9s,9ae,10ar)-5-hydroxy-9-(hydroxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrod icyclopenta[a,d][8]annulen-4-yl alpha-d-gulopyranoside
CN1CCN(CCCNc2cc3C(=O)N(CCCN4CCOCC4)C(=O)c5c(NCCCN6CCN(C)CC6)cc7C(=O)N(CCCN8CCOCC8)C(=O)c2c7c35)CC1	0DX	4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bis[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2h,7h)-tetrone
CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](CC(N)=O)C(=O)NCc1cccc(N)c1	0DY	n~1~-(3-aminobenzyl)-n~2~-[(2r)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-l-aspartamide
CC(C)(CO)[C@H]1CC2=C(CO1)c3ccccc3C(=O)N2	0E0	(3r)-3-(1-hydroxy-2-methylpropan-2-yl)-1,3,4,5-tetrahydro-6h-pyrano[4,3-c]isoquinolin-6-one
CC(C)[C@H]1Cc2nc(O)c(cc2CO1)C#N	0E1	(7r)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5h-pyrano[4,3-b]pyridine-3-carbonitrile
CC[C@](C)(O)[C@H](N)C(O)=O	0E5	(2s,3r)-2-azanyl-3-methyl-3-oxidanyl-pentanoic acid
NC(=[NH2+])NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](COCc2ccccc2)C(=O)CCl	0E6	amino{[(4s)-4-{[(benzyloxy)carbonyl]amino}-5-{[(2s)-1-(benzyloxy)-4-chloro-3-oxobutan-2-yl]amino}-5-oxopentyl]amino}met haniminium
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCNC(N)=N)[C@H](C)O	0E7	methyl n-(4-carbamimidamidobutanoyl)-l-phenylalanyl-l-allothreonyl-l-phenylalaninate
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C	0E8	di-tert-butyl {iminobis[(2s,3s)-3-hydroxy-1-phenylbutane-4,2-diyl]}biscarbamate
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)OCc4ccccc4)C(C)C	0E9	benzyl [(1r,4s,6s,9r)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate
CN[C@@H]([C@H](O)c1ccc(O)c(O)c1)C(O)=O	0EA	(betar)-beta,3-dihydroxy-n-methyl-l-tyrosine
COc1cc2nc(nc(N)c2cc1OC)N3CCNCC3	0EC	6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine
CC(C)C[C@H](N[C@@H](CCNC(=O)OCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN3CCOCC3	0ED	n-[(1s)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-l-leucyl-n-(2-morpholin-4-ylethyl)-l-phenylalaninamide
C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)NC(O)=O	0EF	n-(tert-butoxycarbonyl)-l-alanyl-n-[(1r)-1-(carboxyamino)-2-phenylethyl]-l-prolinamide
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C)B(O)O	0EG	n-(tert-butoxycarbonyl)-l-alanyl-n-[(1r)-1-(dihydroxyboranyl)-2-methylpropyl]-l-prolinamide
CCCCCCC[C@@](C)(N)C(O)=O	0EH	(2r)-2-amino-2-methylnonanoic acid
CSc1nc(c2ccc(F)cc2)c(n1C)c3ccnc(Nc4ccc5N=Nc6ccc(NC(=O)CCCN(C)C)cc6CCc5c4)c3	0EI	4-(dimethylamino)-n-[(5z)-9-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanamide
O[P](O)(=O)CC(=O)O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	0EJ	(2-oxo-2-{[(1s,2r,3s,4s,5r,6s)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}ethyl)phosphonic acid
CC(C)CN(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc4ccccc4)C(O)=O	0EK	6-ammonio-n-{[(2r,3r)-3-{[n-(tert-butoxycarbonyl)-l-phenylalanyl-3-(1h-imidazol-3-ium-4-yl)-l-alanyl]amino}-4-cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamoyl}-l-norleucyl-l-phenylalanine
CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)NC(Cc4ccccc4)C(O)=O	0EL	6-ammonio-n-[(2r,4r,5r)-5-{[n-(tert-butoxycarbonyl)-l-phenylalanyl-3-(1h-imidazol-3-ium-4-yl)-l-alanyl]amino}-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]-l-norleucylphenylalanine
CC[C@H](C)CNC(=O)C[P@](O)(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C	0EM	n-(tert-butoxycarbonyl)-l-phenylalanyl-n-{(1s)-1-[(r)-hydroxy(2-{[(2s)-2-methylbutyl]amino}-2-oxoethyl)phosphoryl]-3-methylbutyl}-3-(1h-imidazol-3-ium-4-yl)-l-alaninamide
CC(C)(C)NC(=O)[C@H](N(C(=O)c1occc1)c2ccc(cc2)C(C)(C)C)c3cccnc3	0EN	n-[(1r)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-n-(4-tert-butylphenyl)furan-2-carboxamide
CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(O)=O	0EO	(2s)-2-[[(3s,4s)-5-cyclohexyl-4-[[(4s,5s)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanyl-6-phenyl-hexanoyl]amino]-3-oxidanyl-pentanoyl]amino]-4-methyl-pentanoic acid
COC(=O)c1c(O)c(C)cc(O)c1C(=O)c2c(O)cccc2O	0ER	methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3,6-bis(oxidanyl)benzoate
CCCCCCCCC[C@@H](O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	0ET	[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3r)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-[(2r)-2-oxidanylundecyl]sulfanylethylamino]propyl]amino]butyl] hydrogen phosphate
CCNC(=O)Nc1sc2ccccc2c1C(=O)N3CCC(CC3)N4CCC[C@@]5(C4)CC(C)(C)OC5=O	0EU	1-[3-({4-[(5s)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5]dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl]-3-ethylurea
O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCc5ccccc5)nc4cc12	0EV	4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
CC[S](=O)(=O)[C@]1(C)CC[C@](CF)(N=C1N)c2cc(NC(=O)c3cc4OC(F)(F)Oc4cn3)ccc2F	0EW	n-{3-[(2s,5r)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-2,2-difluoro-2h-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide
NC1=Nc2c(CCNCc3ccccc3)c4nc(NCCc5ccccc5)[nH]c4cc2C(=O)N1	0EX	6-amino-4-[2-(benzylamino)ethyl]-2-[(2-phenylethyl)amino]-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n2cc(CN3C=CC(=O)NC3=O)nn2	0EY	1-{[1-(alpha-l-arabinofuranosyl)-1h-1,2,3-triazol-4-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C	0EZ	tert-butyl [(1s,2s)-1-benzyl-2-hydroxy-3-{[(8s,11r)-8-[(1r)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl]carbamate
CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3nccc(n3)c4cccnc4)cc2	0F0	3-{[4-(dimethylamino)butanoyl]amino}-n-(4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
OC(=O)c1sc2cc(Cl)ccc2c1Cl	0F1	3,6-dichloro-1-benzothiophene-2-carboxylic acid
CCC(O)(CC)c1cc2[nH]c(cc2c(OCCN3CCOCC3)c1)c4n[nH]c5ccsc45	0F2	3-[4-(2-morpholin-4-ylethoxy)-2-(1~{h}-thieno[3,2-c]pyrazol-3-yl)-1~{h}-indol-6-yl]pentan-3-ol
N[S](=O)(=O)Nc1ccc(cc1)[S](N)(=O)=O	0F3	4-(sulfamoylamino)benzenesulfonamide
FC(F)(F)c1cccc(NC(=O)Nc2cccc(Nc3ccc\4c(NC(=O)C\4=C\c5[nH]ccc5)c3)c2)c1	0F4	1-(3-{[(3z)-2-oxo-3-(1h-pyrrol-2-ylmethylidene)-2,3-dihydro-1h-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl)phenyl]urea
N[C@H]1CC[C@@H](CC1)Nc2cncc(n2)c3cccc(/C=C/4SC(=O)NC/4=O)c3	0F5	(5~{z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O	0F7	n-[(benzyloxy)carbonyl]-l-isoleucyl-n-[(1r)-1-(carboxycarbonyl)-3,3-difluoropropyl]-l-leucinamide
Oc1ccc(Cl)cc1c2cc[nH]n2	0F9	4-chloro-2-(1h-pyrazol-3-yl)phenol
CC(C)C[C@H](N[P](O)(O)=O)C(N)=O	0FA	n~2~-phosphono-l-leucinamide
CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc2ccc(F)cc2	0FG	d-leucyl-n-(4-fluorobenzyl)-l-phenylalaninamide
S=CNc1ccccc1	0FI	n-phenylthioformamide
NC(=O)c1ccc2cccc(O)c2n1	0FK	8-hydroxyquinoline-2-carboxamide
NC[C@H](NC=O)C(O)=O	0FL	3-amino-n-formyl-l-alanine
O=C1C(C#N)C(=O)c2ccccc12	0FN	1,3-dioxo-2,3-dihydro-1h-indene-2-carbonitrile
OC1=CC(=O)Oc2ccc(Br)cc12	0FO	6-bromo-4-hydroxy-2h-chromen-2-one
CC[C@@H](NC(=O)[C@@H](O)[C@H](C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCN)C(C)(C)C)C(C)(C)C)c1ccccc1	0FP	n-(6-aminohexanoyl)-3-methyl-l-valyl-3-methyl-l-valyl-n~1~-[(2s,3s)-3-hydroxy-4-oxo-4-{[(1r)-1-phenylpropyl]amino}butan-2-yl]-n~4~,n~4~-dimethyl-l-aspartamide
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c4ccccc4	0FQ	phenacyl coenzyme a
O=C(c1occc1)c2c[nH]c3ccccc23	0FR	furan-2-yl(1h-indol-3-yl)methanone
FC(F)(F)c1cccc(\C=C\2SC(=O)NC\2=O)c1	0FS	(5z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidine-2,4-dione
CC1=CN(Cc2cn(nn2)[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)C(=O)NC1=O	0FT	1-{[1-(alpha-l-arabinofuranosyl)-1h-1,2,3-triazol-4-yl]methyl}-5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
Nc1nc(N)c(N)c(O)n1	0FU	2,5,6-triaminopyrimidin-4-ol
CC(C)=CCCC(/C)=C(F)/CO[P](O)(=O)O[P](O)(O)=O	0FV	(2z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate
OC(=O)c1ccc(Oc2cccc(NC(=O)c3ccc(cc3)c4ccccc4)c2)cc1C(O)=O	0FW	4-{3-[(biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2-dicarboxylic acid
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1N	0FX	dtdp-4-amino-4,6-dideoxyglucose
C[C@@H]1CCC[NH+](C1)Cc2cc(Nc3nc(C)cn4c(c[nH+]c34)c5cnn(CC(=O)Nc6cc[nH+]cc6F)c5)sn2	0FY	3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1h-pyrazol-4-yl)-6-methyl-8-[(3-{[(1r,3r)-3-methylpiperidinium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-1-ium
COc1ccc2c(CCN=C2c3ccc(cc3)[S](N)(=O)=O)c1	0FZ	4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide
NC1=Nc2n(cnc2C(=O)N1)[C@H]3O[C@@H](CO[P](O)(O)=O)[C@H](O)[C@@H]3O	0G	l-guanosine-5'-monophosphate
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n2cc(CN3C=C(F)C(=O)NC3=O)nn2	0G0	1-{[1-(alpha-l-arabinofuranosyl)-1h-1,2,3-triazol-4-yl]methyl}-5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
CCC(O)(CC)c1ccc2c([nH]c(c3n[nH]c4ccsc34)c2c5ccc(OC)cc5)c1	0G1	3-[3-(4-methoxyphenyl)-2-(1h-thieno[3,2-c]pyrazol-3-yl)-1h-indol-6-yl]pentan-3-ol
CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(sc34)c5ccccc5	0G2	3-[2-(5-phenyl-2h-thieno[3,2-c]pyrazol-3-yl)-1h-indol-6-yl]pentan-3-ol
CCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3cc(ccn3)c4n(C)c(SC)nc4c5ccc(F)cc5)cc2	0G3	n-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]phenyl]-3-(propanoylamino)benzamide
NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2	0G4	[[[[(2r,5s)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid
N[C@@H](CCCNC(=O)c1cccc(I)c1)C(O)=O	0G5	n~5~-(3-iodobenzoyl)-l-ornithine
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl	0G6	d-phenylalanyl-n-[(2s,3s)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-l-prolinamide
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl	0G7	d-phenylalanyl-n-[(3s)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-l-prolinamide
NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO[P](O)(=O)O[P](O)(O)=O)O2	0G8	[(2r,5s)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate
C/C=C(Oc1cccc(C(O)=O)c1O)/C(O)=O	0GA	3-{[(1z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid
Cc1cc(N)nc(c1)c2ccc(CNCCc3cccc(F)c3)cc2	0GD	6-[4-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]-4-methylpyridin-2-amine
CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)[C@H](O)CCl	0GE	n-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-l-alpha-glutamyl-n-[(2s,3s)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]glycinamide
Cc1cc(ccc1Br)C(O)=O	0GF	4-bromo-3-methylbenzoic acid
COc1cc(CC(=O)NC[C@@H](N)C(O)=O)ccc1O	0GG	3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-d-alanine
CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)[C@@H](C)O	0GH	n-[(2s)-1-({(2s,3r)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-n'-[(1r)-1-phenylethyl]benzene-1,3-dicarboxamide
CC(C)Cc1cc2c(CCC(O)=O)c([nH]c2c(c1)[N+]([O-])=O)C(O)=O	0GI	3-(3-hydroxy-3-oxopropyl)-5-(2-methylpropyl)-7-nitro-1h-indole-2-carboxylic acid
N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl	0GJ	l-alpha-glutamyl-n-{(1s)-4-{[amino(iminio)methyl]amino}-1-[(1s)-2-chloro-1-hydroxyethyl]butyl}glycinamide
CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)NCc2cccc(CNC(=O)[C@H](CC(C)C)NC(=O)C[C@@H]1O)c2)NC(=O)C(Cc3cccc4ccccc34)Cc5cccc6ccccc56	0GM	n-[(5s,9s,10s,13s)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tricosa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(naphthalen-1-ylmethyl)propanamide
CCCN1CCC[C@@]12CCN([C@@H](C)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)C(C)C)C2=O	0GO	(2s)-n-[(2s,3r)-3-hydroxy-1-phenyl-4-{[3-(propan-2-yl)benzyl]amino}butan-2-yl]-2-[(5s)-6-oxo-1-propyl-1,7-diazaspiro[4.4]non-7-yl]propanamide
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)N3CC[C@@H](N)CC3)C(=O)NCc4cnc(C)nc4N	0GQ	4-amino-n-{(1r,8r,9r,13r)-16-(4-amino-2-methylpyrimidin-5-yl)-1-benzyl-8-(cyclohexylmethyl)-9-hydroxy-13-[(1s)-1-methylpropyl]-2,6,11,14-tetraoxo-3,7,12,15-tetraazahexadec-1-yl}piperidine-1-carboxamide
CC(C)C[C@H](NC(=O)c1occc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O	0GR	n-(furan-2-ylcarbonyl)-l-leucyl-l-tryptophan
CC(F)(F)c1cccc(CN[C@H]2C[S](=O)(=O)C[C@@H](Cc3cc(F)c(N)c(Br)c3)[C@@H]2O)c1	0GS	(3s,4s,5r)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2h-thiopyran-4-ol 1,1-dioxide
CC(C)(C)c1cccc(CN[C@H]2C[S](=O)(=O)C[C@@H](Cc3ccc4[nH]cc(CC(F)F)c4c3)[C@@H]2O)c1	0GT	(3r,4s,5s)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1h-indol-5-yl]methyl}tetrahydro-2h-thiopyran-4-ol 1,1-dioxide
CC(C)(C)c1cccc(CN[C@H]2C[S](=O)(=O)C[C@@H](Cc3cc(F)c4NCC5(CCC(F)(F)CC5)c4c3)[C@@H]2O)c1	0GU	(3r,4s,5s)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-trifluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl)methyl]tetrahydro-2h-thiopyran-4-ol 1,1-dioxide
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](O)CC4=CC3=O	0GV	(3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one
CCOc1nc(cc2ccccc12)C3=NNC(=O)N3	0GW	5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3h-1,2,4-triazol-3-one
CCCOc1sc(c(C)c1Br)C(=O)N2[C@@H]3CC[C@H]2CC(C3)c4cc(CN)ccc4F	0GX	{(3-exo)-3-[5-(aminomethyl)-2-fluorophenyl]-8-azabicyclo[3.2.1]oct-8-yl}(4-bromo-3-methyl-5-propoxythiophen-2-yl)methanone
OC(=O)\C=C(/C=C(O)/C(O)=O)C(O)=O	0GY	(1e,3z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid
OC(=O)C1=CC(=CC(=O)O1)C(O)=O	0GZ	2-oxo-2h-pyran-4,6-dicarboxylic acid
CCCCO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O	0H0	carbohydrate component from a pentavalent n-acetylneuraminic acid conjugate
CCc1cc2c(CCC(=O)N[S](=O)(=O)c3sccc3)c([nH]c2c(c1)[N+]([O-])=O)C(O)=O	0H1	5-ethyl-7-nitro-3-[3-oxidanylidene-3-(thiophen-2-ylsulfonylamino)propyl]-1h-indole-2-carboxylic acid
O=C1NC(=O)c2cc3c([Ru]|4|5(|S6CCS|4CCS|5CC6)(N=C=S)|n7ccccc37)cc12	0H2	[1,3-dioxo-6-(pyridin-2-yl-kappan)-2,3-dihydro-1h-isoindol-5-yl-kappac~5~][(thioxomethylidene)azanido-kappan](1,4,7-trithionane-kappa~3~s~1~,s~4~,s~7~)ruthenium
CCCOCCN1C(=O)N=C(NCCOC(C)C)c2cnc(cc12)c3ccc(OC)nc3	0H3	7-(6-methoxypyridin-3-yl)-4-{[2-(propan-2-yloxy)ethyl]amino}-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2(1h)-one
Cc1ccc(NC(=O)[C@H](CC2CCCC2)N3C=CC(=CC3=O)C(F)(F)F)nc1	0H4	(2s)-3-cyclopentyl-n-(5-methylpyridin-2-yl)-2-[2-oxo-4-(trifluoromethyl)pyridin-1(2h)-yl]propanamide
COc1ccc2ncnc(Nc3ccn(C)n3)c2c1	0H5	6-methoxy-n-(1-methyl-1h-pyrazol-3-yl)quinazolin-4-amine
OC(=O)c1ccc(NC(=O)[C@H](CC2CCCC2)n3cnc(c3)C(F)(F)F)nc1	0H6	6-({(2s)-3-cyclopentyl-2-[4-(trifluoromethyl)-1h-imidazol-1-yl]propanoyl}amino)pyridine-3-carboxylic acid
OC([C@H]1CN2CCC1CC2)(c3sc(Cl)cc3)c4sc(Cl)cc4	0H7	(3r)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2-yl)]methanol
CC(C)[C@H](NC(=O)CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)[P](O)(O)=O	0H8	n-(3-carboxypropanoyl)-l-valyl-n-[(1r)-5-amino-1-phosphonopentyl]-l-prolinamide
COc1ccc(CNCC[S](O)(=O)=O)cc1	0H9	2-[(4-methoxybenzyl)amino]ethanesulfonic acid
O=C(NCCc1ccccc1)Nc2ccc3[nH]ncc3c2	0HD	1-(1h-indazol-5-yl)-3-(2-phenylethyl)urea
[NH3+][C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O	0HG	n-[(4s)-4-ammonio-4-carboxybutanoyl]-s-(4-bromobenzyl)-l-cysteinylglycine
CCCCCCCCCSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	0HH	l-gamma-glutamyl-s-nonyl-l-cysteinylglycine
CCCCCCCCCCCCCCCCCCCCC[C@@H]([C@@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@H]1CCCCCC)C(=O)OC[C@H]2O[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O	0HJ	6-o-[(2s)-2-{(1s)-18-[(1r,2r)-2-hexylcyclopropyl]-1-hydroxyoctadecyl}tricosanoyl]-alpha-d-glucopyranosyl alpha-d-glucopyranoside
C[N+]1(C)[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)C(O)(c4sccc4)c5sccc5	0HK	(1r,2r,4s,5s,7s)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane
COc1ccc2ccc(cc2c1)[S](=O)(=O)N(Cc3cscc3)[C@@H]4CCN(Cc5csc(c5)C(N)=N)C4=O	0HL	4-{[(3r)-3-{[(7-methoxynaphthalen-2-yl)sulfonyl](thiophen-3-ylmethyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide
NCc1ccc(NC(=O)c2c(O)ccc[n+]2Cc3nccn3Cc4ccccc4)cc1	0HM	2-{[4-(aminomethyl)phenyl]carbamoyl}-1-[(1-benzyl-1h-imidazol-2-yl)methyl]-3-hydroxypyridinium
OC(=O)c1ccc2OCOc2c1	0HN	1,3-benzodioxole-5-carboxylic acid
OC(=O)c1ccc2nsnc2c1	0HO	2,1,3-benzothiadiazole-5-carboxylic acid
NC(=N)c1sc(CNC(=O)Cc2ccc3cc[nH]c3c2)c(c1)c4ccccc4	0HP	~{n}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2-(1~{h}-indol-6-yl)ethanamide
C=[N+]=[N-]	0HQ	diazomethane
CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	0HT	methyl n-[(2s,3s)-3-amino-2-hydroxy-5-methylhexyl]-l-valyl-l-isoleucyl-l-phenylalaninate
OC(=O)c1cccc(Nc2ccc(c3ccccc23)[N+]([O-])=O)c1	0HV	3-[(4-nitronaphthalen-1-yl)amino]benzoic acid
CCOC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(O)=O	0HW	n-[(3s)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-l-isoleucyl-l-proline
CCC(CC)O[C@@H]1OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O	0HX	pentan-3-yl 2-acetamido-2,4-dideoxy-alpha-l-threo-hex-4-enopyranosiduronic acid
COC(=O)C[C@@H](C)C1=NNC2=C(C(=O)NC(=N2)N)C1=O	0HY	methyl (3r)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoate
NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H]2CCCN2C1=O	0HZ	amino({3-[(3s,8as)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]propyl}amino)methaniminium
CN1C(=O)N(CC(=O)NCCOc2ccc3ccc4cccc5ccc2c3c45)C(=O)c6c(C)c(ccc16)C(=O)C7=C(O)CCCC7=O	0I0	2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]-n-(2-pyren-1-yloxyethyl)ethanamide
FC1CN(C1)C(=O)C2CCN(CC2)c3cncnc3c4ccc(F)cc4	0I1	(3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone
NC(=N)c1sc(CNC(=O)[C@H]2CCCOCC2)c(c1)c3ccccc3	0I2	(4~{s})-~{n}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]oxepane-4-carboxamide
CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC[C@@]34C[C@@]5(C)C[C@@H]6C(=O)OC[C@@]36[C@@](C)(C[C@@H]24)C5=O	0I3	andilesin c
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)C(=O)CF	0I5	n-[(3s)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-n~2~-(morpholin-4-ylcarbonyl)-l-leucinamide
COc1cc([Te]C[C@H](O)C[Se]c2ccc(cc2)[S](N)(=O)=O)cc(OC)c1OC	0I6	4-[(2r)-2-oxidanyl-3-(3,4,5-trimethylphenyl)tellanyl-propyl]selanylbenzenesulfonamide
CN1C(=O)N(CCn2cc(COc3ccc(cc3)C4c5n(c(C)cc5C)[B](F)(F)n6c(C)cc(C)c46)nn2)C(=O)c7c(C)c(ccc17)C(=O)[C@H]8C(=CCCC8=O)O	0I7	3-[2-[4-[[4-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-8-yl]phenoxy]methyl]-1,2,3-triazol-1-yl]ethyl]-1,5-dimethyl-6-[(1s)-2-oxidanyl-6-oxidanylidene-cyclohex-2-en-1-yl]carbonyl-quinazoline-2,4-dione
COc1cc([Te]C[C@@H](O)C[Se]c2ccc(cc2)[S](N)(=O)=O)cc(OC)c1OC	0IC	4-[(2s)-2-oxidanyl-3-(3,4,5-trimethoxyphenyl)tellanyl-propyl]selanylbenzenesulfonamide
CC1=C(CC(=O)/C(CO)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]2C(=C[C@H](O)CC2(C)C)C)C(C)(C)C[C@H](O)C1	0IE	siphonaxanthin
Nc1cccc(F)c1C#N	0IF	2-amino-6-fluorobenzonitrile
CN1C(=O)N(C)c2ncn(CC(=O)Nc3scc(n3)c4ccc(cc4)N=[N+]=N)c2C1=O	0IG	~{n}-[4-[4-[(azanylidene-$l^{4}-azanylidene)amino]phenyl]-1,3-thiazol-2-yl]-2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanamide
OC(=O)[C@@H](CN1C(=O)c2cc(ccc2N=C1c3sc(Cl)cc3)c4ccccc4c5[nH]nnn5)Cc6ccc(Cl)cc6	0IH	(2r)-2-[[2-(5-chloranylthiophen-2-yl)-4-oxidanylidene-6-[2-(1h-1,2,3,4-tetrazol-5-yl)phenyl]quinazolin-3-yl]methyl]-3-(4-chlorophenyl)propanoic acid
CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(O)=O	0IL	(3r)-3-(tetradecanoyloxy)tetradecanoic acid
OC(=O)c1cnn(c2ccccc2)c1C(F)(F)F	0IM	1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Oc1c(Cc2cccnc2)ccc3cccnc13	0IN	7-(pyridin-3-ylmethyl)quinolin-8-ol
C[C@@H]1OC(=O)[C@H]2[C@@](C)(C(=C)C[C@@]3(O)[C@]4(C)CCC(=O)C(C)(C)C4=C(O)C(=O)[C@]23C)C1=O	0IP	terretonin c
NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCC[C@H](N[S](=O)(=O)Cc2ccccc2)C1=O)C=O	0IT	amino({(4s)-4-[({(3s)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}acetyl)amino]-5-oxopentyl}amino)methaniminium
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)C)[C@@H](C)c2ccccc2)Cc3csc(N)n3	0IU	(2s)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-n~1~-[(1s,2r,3r)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-n~4~-[2-(d imethylamino)-2-oxoethyl]-n~4~-[(1s)-1-phenylethyl]butanediamide
NC(=N)N1CCC[C@H](C[C@H](NC(=O)CN2CCC[C@H](N[S](=O)(=O)Cc3ccccc3)C2=O)C=O)C1	0IV	2-{(3s)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-n-{(2s)-1-[(3r)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide
CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4	0IW	nalpha-[(4-methylpiperazin-1-yl)carbonyl]-n-[(3s)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-l-phenylalaninamide
CC(C)[C@H](N)C(=O)N[C@H]1CN[C@@H]([C@@H]1CCC[B-](O)(O)O)C(O)=O	0IZ	3-[(2~{s},3~{r},4~{r})-4-[[(2~{s})-2-azanyl-3-methyl-butanoyl]amino]-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron
CN1C(=O)C=C(OCc2cn(nn2)C3C[C@H]4CC[C@@H](C3)[N+]4(C)C)c5ccccc15	0J0	(3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]methyl}-1h-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane
CCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCCC	0J1	(2r)-3-{[(r)-hydroxy{[(1s,2r,3s,4s,5r,6r)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dinonanoate
C[C@H](CC(O)=O)C1=NNC2=C(C(=O)NC(=N2)N)C1=O	0J2	(3r)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid
CN1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)[N+]([O-])=O)c3c2)C(F)(F)F	0J3	3-(4-methylpiperazin-1-yl)-n-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine
C[C@@H](C(O)=O)C1=NNC2=C(C(=O)NC(=N2)N)C1=O	0J4	(2r)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
NC1=NC2=C(C(=O)N1)C(=O)C(=NN2)CC(O)=O	0J5	(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)acetic acid
O=C(Nc1cccc(c1)c2[nH]nnn2)c3ccc4n[nH]cc4c3	0J6	n-[3-(1h-tetrazol-5-yl)phenyl]-2h-indazole-5-carboxamide
O=C(Nc1cccc(c1)c2[nH]nnn2)c3cccc(c3)c4ncccn4	0J7	3-(pyrimidin-2-yl)-n-[3-(1h-tetrazol-5-yl)phenyl]benzamide
[O-][N+](=O)c1cccc(CNc2nc(nc3ncc(cc23)c4cnn(c4)C5CCNCC5)C(F)(F)F)c1	0J8	n-(3-nitrobenzyl)-6-[1-(piperidin-4-yl)-1h-pyrazol-4-yl]-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine
CC(C)(C)n1nc(c2cccc3ccccc23)c4c(N)ncnc14	0J9	1-tert-butyl-3-(naphthalen-1-yl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)cc1NC(=O)c5cccc(c5Cl)C6(CC6)C#N	0JA	2-chloro-3-(1-cyanocyclopropyl)-n-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide
O=C(Nc1cccc(c1)c2[nH]nnn2)c3cccc4nc[nH]c34	0JB	n-[3-(1h-tetrazol-5-yl)phenyl]-1h-benzimidazole-7-carboxamide
[Pt+]|1|2(|NCCN|1)|I[Pt+]|3(|NCCN|3)I|2	0JC	di-mu-iodobis(ethylenediamine)diplatinum(ii)
OC(=O)[C@@H]1COc2ccccc2O1	0JD	(2s)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
CCOc1cc2nc([nH]c2cc1F)c3[nH]ncc3NC(=O)N(CC)CC	0JE	3-[5-(5-ethoxy-6-fluoro-1h-benzimidazol-2-yl)-1h-pyrazol-4-yl]-1,1-diethylurea
COc1cc(Nc2nccc(n2)N3CCC[C@@H](C3)C(=O)NCc4ccc(C)cc4)cc(OC)c1OC	0JF	(3s)-n-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide
COC(=O)[C@@H](Cc1n(/C=C/CO)c2ncnc(N)c2c1c3ccc(C)cc3)C#N	0JG	methyl (2s)-3-{4-amino-7-[(1e)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7h-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate
Cc1ccc(cc1)c2c(C[C@@H](C#N)C(=O)OC(C)(C)C)n(CCCO)c3ncnc(N)c23	0JH	tert-butyl (2s)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7h-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate
Cc1n(nnc1C(O)=O)c2ccccc2	0JI	5-methyl-1-phenyl-1,2,3-triazole-4-carboxylic acid
COc1cnc2c(NCc3nnc4ccc(nn34)c5snc(C)c5)ccnc2c1	0JJ	7-methoxy-n-{[6-(3-methyl-1,2-thiazol-5-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-1,5-naphthyridin-4-amine
O=C1N(CCc2nnn(Cc3ccc4ncccc4c3)c12)c5ccccc5	0JK	5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4h-[1,2,3]triazolo[4,5-c]pyridin-4-one
COCCOc1cnc2ccc(cc2c1)[C@H](C)n3nnc4C=CN(C(=O)c34)c5snc(C)c5	0JL	3-{(1s)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4h-[1,2,3]triazolo[4,5-c]pyridin-4-one
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(O)=O)c3ccccc3)[C@@H](O)N2[C@H]1C(O)=O	0JM	(2s,5r,6r,7r)-6-{[(2r)-2-carboxy-2-phenylacetyl]amino}-7-hydroxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carbo xylic acid
CC(C)(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc14	0JN	1-tert-butyl-3-(naphthalen-1-ylmethyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)C(O)=O)c1O	0JO	2-{[(e)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid
COc1cc2CCn3cnc(c4scnc4)c3c2cc1OC	0JP	8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5,1-a]isoquinoline
COc1cc2nncc(c3cnc(N4CCC(CC4)C(C)(C)O)c(C)c3)c2cc1OC	0JQ	2-{1-[5-(6,7-dimethoxycinnolin-4-yl)-3-methylpyridin-2-yl]piperidin-4-yl}propan-2-ol
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCc1cccnc1	0JR	(2r)-2,4-dihydroxy-3,3-dimethyl-n-{3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}butanamide
CCCCN(CC1CC1)c2nc(C)nc3n2nc(C)c3c4c(OC)cc(Br)cc4OC	0JS	8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{n}-butyl-~{n}-(cyclopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine
CC(C)[C@H](N)CCC(O)=O	0JT	(4r)-4-amino-5-methylhexanoic acid
N[C@@H](CCC(N)=O)C=N	0JU	(4s,5z)-4-amino-5-iminopentanamide
COC(=O)N[C@@H]1CO[C@@H]2C[C@@H](C[C@H]12)OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4	0JV	methyl n-[(3s,3ar,5r,6ar)-5-[[(2s,3r)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2h-cyclopenta[b]furan-3-yl]carbamate
N[C@H](O)C(=C/c1ccc(O)c(O)c1)/C#N	0JW	(2e)-2-[(r)-amino(hydroxy)methyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
O\C=C\CCO[P](O)(=O)O[P](O)(O)=O	0JX	(3e)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate
CC(C)(C)C[C@H](N)C(O)=O	0JY	4-methyl-l-leucine
CC(C)[C@H]1NC(=O)c2c[se]c(n2)[C@H](NC(=O)c3c[se]c(n3)[C@H](NC(=O)c4c[se]c1n4)C(C)C)C(C)C	0JZ	(4r,11r,18r)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
C[S](=O)(=O)Nc1cccc(c1)c2cnc(N)c(n2)C(=O)NCC3CCNCC3	0K0	3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-n-(piperidin-4-ylmethyl)pyrazine-2-carboxamide
Cn1cc(cn1)c2cccc(c2)c3cnc(N)c(n3)C(=O)NC4[C@@H]5CC6C[C@H]4CC(O)(C6)C5	0K1	3-amino-6-[3-(1-methyl-1h-pyrazol-4-yl)phenyl]-n-[(1r,2r,3s,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxamide
O[P](O)(=O)O[P](O)(=O)OCCCC=O	0K2	4-oxobutyl trihydrogen diphosphate
CC(C)=CCCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CO[P](O)(O)=O	0K3	(2z,6z,10z,14z,18z,22z,26z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl dihydrogen phosphate
Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cc(Oc4ccccc4)ccc3N(O)C2=O)c1O	0K5	(5-hydroxy-4-{[(1-hydroxy-2-oxo-6-phenoxy-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
CN1CCN(CC1)C(=O)c2cc(Nc3ncc4cc(n(C5CCCC5)c4n3)C(N)=O)cn2C	0K6	7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1h-pyrrol-3-yl}amino)-7h-pyrrolo[2,3-d]pyrimidine-6-carboxamide
Cc1ccc(cc1)c2scc(n2)C(O)=O	0K7	2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
[Ru++].O=C1c2ccccc2C(=O)c3c1ccc4nc5c6cccnc6c7ncccc7c5nc34.c8cnc9c(c8)ccc%10cccnc9%10.c%11cnc%12c(c%11)ccc%13cccnc%12%13	0K8	ruthenium bis-(phenanthroline) 12,17-dihydro-naphthodipyridophenazine-12,17-dione
CO[C@H](C)C(=O)N[C@@H](Cc1cccc(c1)c2sccn2)[C@H](O)CN[C@H]3CC4(CCC4)Oc5ncc(CC(C)(C)C)cc35	0K9	(2r)-n-{(2s,3r)-4-{[(4's)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide
S1[Fe]S[Fe]1.S2[Fe]S[Ag]2	0KA	silver/iron/sulfur cluster
O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc(c2)C(F)(F)F	0KB	[2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethoxy)phenyl]phosphonic acid
O[P](O)(=O)c1ccccc1OCC(=O)NC2CCCC2	0KC	{2-[2-(cyclopentylamino)-2-oxoethoxy]phenyl}phosphonic acid
O=C(Nc1cccnc1)c2ccnc3[nH]c(nc23)c4cscc4	0KD	n-(pyridin-3-yl)-2-(thiophen-3-yl)-3h-imidazo[4,5-b]pyridine-7-carboxamide
COc1ccc2C=C(NCc3c(O)c(C)ncc3CO[P](O)(O)=O)C(=O)N(O)c2c1	0KE	(5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Cn1nc(C)cc1C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2	0KF	n-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1h-pyrazole-5-carboxamide
O[P](O)(=O)c1ccccc1OCC(=O)NC2CCCCC2	0KG	{2-[2-(cyclohexylamino)-2-oxoethoxy]phenyl}phosphonic acid
O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc(Cl)c2Cl	0KH	(2-{2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
CCc1cc(Cl)c2[nH]c(C(O)=O)c(CCC(O)=O)c2c1	0KI	7-chloranyl-5-ethyl-3-(3-hydroxy-3-oxopropyl)-1h-indole-2-carboxylic acid
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]2CCC(=O)N2)[S](=O)(=O)c3ccc4ncsc4c3	0KJ	[(2s)-5-oxopyrrolidin-2-yl]methyl [(2s,3r)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2s)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CN1C(=N)NC(C1=O)(c2ccccc2)c3ccccc3	0KK	(2e)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one
NCCCC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O	0KL	5-(5-aminopent-1-yn-1-yl)-2'-deoxyuridine 5'-(tetrahydrogen triphosphate)
COc1cccc(c1)c2cccc(c2)[C@]3(NC(=N)N(C)C3=O)c4ccccc4	0KM	(2e,5r)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5-phenylimidazolidin-4-one
CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]3CC4(CCC4)Oc5ncc(CC(C)(C)C)cc35	0KN	(2r)-n-[(2s,3r)-1-(1,3-benzodioxol-5-yl)-4-{[(4's)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl]-2-methoxypropanamide
COc1ccc(Nc2ncc(CN3CCN(CC3)[S](C)(=O)=O)cc2c4nc(C)nc(N)n4)cn1	0KO	4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfonyl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
CN1C(=N)N[C@](C1=O)(c2ccccc2)c3cccc(c3)c4cccnc4	0KP	(2e,5r)-2-imino-3-methyl-5-phenyl-5-[3-(pyridin-3-yl)phenyl]imidazolidin-4-one
CN1C(=N)N[C@@](C2CC2)(C1=O)c3cccc(c3)c4cncc(Cl)c4	0KQ	(2e,5r)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one
CC#Cc1cncc(c1)c2cccc(c2)[C@]3(NC(=N)N(C)C3=O)C4CC4	0KR	(2e,5r)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one
CN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c2ccccc2	0KS	n-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-n-methylbenzenesulfonamide
COCCn1cccc1[C@@](O)(c2ccc(cc2)N(C)[S](=O)(=O)c3ccccc3)C(F)(F)F	0KT	n-methyl-n-(4-{(1s)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)-1h-pyrrol-2-yl]ethyl}phenyl)benzenesulfonamide
Cc1nc(sc1CO)[C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]3CCCCN3	0KU	n-(4-chlorophenyl)-n'-{(s)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2s)-piperidin-2-yl]methyl}ethanediamide
NC(=N)N1CCC[C@@H](C[C@H](NC(=O)CN2CCC[C@H](N[S](=O)(=O)Cc3ccccc3)C2=O)C=O)C1	0KV	2-{(3s)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-n-{(2s)-1-[(3s)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide
Cc1nc(sc1CCO)[C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]3CCCCN3	0KW	n-(4-chlorophenyl)-n'-{(s)-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl][(2s)-piperidin-2-yl]methyl}ethanediamide
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O2	0KX	2'-deoxy-5'-o-[(r)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine
CCO[C@H](C)CN1C(=S)NC(=O)c2nc[nH]c12	0KY	3-[(2r)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6h-purin-6-one
CC1=CN([C@H]2C[C@H](O)[C@]3(CO[P](O)(O)=O)C[C@H]23)C(=O)NC1=O	0KZ	[(1r,2s,4s,5s)-2-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate
COc1cc2N(O)C(=O)C(=Cc2cc1Cc3ccccc3)NCc4c(O)c(C)ncc4CO[P](O)(O)=O	0L0	(4-{[(6-benzyl-1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
OC(=O)CCCCC(O)=O	0L1	hexanedioic acid
Nc1ncnc2n(cc(C#CCCCNC(=O)CCCCCCCCCO)c12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3	0L3	7-{2-deoxy-5-o-[(s)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-d-erythro-pentofuranosyl}-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}-7h-pyrrolo[2,3-d]pyrimidin-4-amine
NCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3ncnc(N)c13	0L4	5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-o-[(s)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-d-erythro-pentofuranosyl}-7h-pyrrolo[2,3-d]pyrimidin-4-amine
OCCCCCCCCCC(=O)NCCCC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O	0L5	2'-deoxy-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}uridine 5'-(tetrahydrogen triphosphate)
NCCCC#CC1=C(N)NC(=O)N(C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2	0L6	5-(5-aminopent-1-yn-1-yl)-2'-deoxycytidine 5'-(tetrahydrogen triphosphate)
NCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13	0L7	2-amino-5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-o-[(s)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-d-erythro-pentofuranosyl}-3,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-one
OCc1cc(Br)c(c2ccc(O)cc2)c(c1)c3cocc3	0L8	2'-bromo-6'-(furan-3-yl)-4'-(hydroxymethyl)biphenyl-4-ol
CO[C@H](C(O)=O)c1c(C)nc2ccc(Br)cc2c1c3ccc(Cl)cc3	0L9	(2s)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](methoxy)ethanoic acid
C[C@H](C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc23)c1	0LA	(2s)-2-(6-chloro-9h-carbazol-2-yl)propanoic acid
Fc1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N	0LB	(1r,2r)-n-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide
Fc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N	0LC	(1r,2r)-n-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide
Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cn(nc3N(O)C2=O)c4ccccc4)c1O	0LD	(5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2h-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
OC(=O)[C@@H]1C[C@H](CN1)OCCCCc2ccccc2	0LF	(4r)-4-(4-phenylbutoxy)-l-proline
CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\C[C@H](NC(=O)c3cc(cc(c3)C(=O)N2)N(C)[S](C)(=O)=O)c4ccccc4)c1	0LG	n-[(4s,8e,11s)-4-[(1r)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-n-methylmethanesulfonamide
NCCn1ccc2ccccc12	0LH	2-(1h-indol-1-yl)ethanamine
CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F	0LI	3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-n-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide
NC(=N)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3	0LJ	n-[(1r,2r)-2-carbamimidamido-2,3-dihydro-1h-inden-1-yl]-n'-(4-chloro-3-fluorophenyl)ethanediamide
NC(=N)N[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3	0LK	n-[(1s,2s)-2-carbamimidamido-2,3-dihydro-1h-inden-1-yl]-n'-(4-chloro-3-fluorophenyl)ethanediamide
N[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3	0LL	n-[(1s,2s)-2-amino-2,3-dihydro-1h-inden-1-yl]-n'-(4-chloro-3-fluorophenyl)ethanediamide
CN1C(C)(C)CC(CC1(C)C)NC(=O)C(=O)Nc2ccc(Cl)c(F)c2	0LM	n-(4-chloro-3-fluorophenyl)-n'-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanediamide
COc1ccc2c(C=C3Cn4c5cc(ccc5c(C6CCCCC6)c24)C(=O)N[S](=O)(=O)N(C)CCCCN(C)C3=O)c1	0LN	13-cyclohexyl-3-methoxy-17,22-dimethyl-7h-10,6-(methanoiminothioiminobutanoiminomethano)indolo[2,1-a][2]benzazepine-14,23-dione 16,16-dioxide
OC(=O)c1cncc(c1)c2ccccc2	0LO	5-phenylpyridine-3-carboxylic acid
CC(=O)N[C@@H]1[C@@H](O)C(=C(O[C@H]1[C@@H](O)[C@H](O)CO)C(O)=O)C/C=C/c2ccccc2	0LP	5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2e)-3-phenylprop-2-en-1-yl]-d-glycero-l-altro-non-2-enonic acid
O=C1N([C@H]2CNC[C@@H]2N(C(c3ccccc3)c4ccccc4)C1=O)C(c5ccccc5)c6ccccc6	0LQ	(4as,7as)-1,4-bis(diphenylmethyl)hexahydro-1h-pyrrolo[3,4-b]pyrazine-2,3-dione
C1C[C@@H]([C@H](CN1)OCc2ccc3ccccc3c2)c4ccccc4	0LR	(3r,4r)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine
Clc1ccc(cc1)N(C[C@@H]2CNC[C@H]2Cc3ccccc3)c4ccccc4	0LS	n-{[(3s,4s)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-n-phenylaniline
COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2Cc3ccccc3)C(C)C	0LT	n-{[(3s,4s)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-n-(propan-2-yl)benzamide
O[C@@H](CC1c2ccccc2Sc3ccccc13)CN4CCCC4	0LU	(2s)-1-(pyrrolidin-1-yl)-3-(9h-thioxanthen-9-yl)propan-2-ol
CC1(C)Cc2cccc(CO)c2O1	0LV	(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol
O[C@H](C[C@H]1c2ccccc2Sc3ccccc13)CN4CCCC4	0LW	(2r)-1-(pyrrolidin-1-yl)-3-(9h-thioxanthen-9-yl)propan-2-ol
CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c2ccc(F)cc2	0LX	(2s)-6-[(4-fluorobenzyl)amino]-2-[(2r)-2-(4-fluorophenyl)-2-methoxyethyl]-n-hydroxyhexanamide
CC1(C)CC(CC(C)(C)N1)NC(=O)C(=O)Nc2ccc(Br)cc2	0LY	n-(4-bromophenyl)-n'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide
Fc1cc(NC(=O)C(=O)NC[C@H]2NCCc3ccccc23)ccc1Cl	0LZ	n-(4-chloro-3-fluorophenyl)-n'-[(1s)-1,2,3,4-tetrahydroisoquinolin-1-ylmethyl]ethanediamide
CC1(C)O[C@@H](CN)[C@H](CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)O1	0M1	n-{[(4s,5s)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl}-n'-(4-chloro-3-fluorophenyl)ethanediamide
C[C@@H](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc24	0M2	(2r)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1h)-yl)propan-2-ol
Cc1ccc(cc1)[S](=O)(=O)N[C@H]2CNC[C@H](C2)C(=O)NCC(c3ccccc3)c4ccccc4	0M3	(3s,5r)-n-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide
Fc1cc(NC(=O)C(=O)NC[C@@]23CCC[C@@H]2CNC3)ccc1Cl	0M4	n-(4-chloro-3-fluorophenyl)-n'-[(3as,6as)-hexahydrocyclopenta[c]pyrrol-3a(1h)-ylmethyl]ethanediamide
Fc1cc(NC(=O)C(=O)NC[C@H]2CCN(C2)C3CC3)ccc1Cl	0M5	n-(4-chloro-3-fluorophenyl)-n'-{[(3r)-1-cyclopropylpyrrolidin-3-yl]methyl}ethanediamide
CC(C)C[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@H](CO)CCO	0M6	n-[(2s)-1,4-dihydroxybutan-2-yl]-n~2~-(phenylcarbamothioyl)-l-leucinamide
CCCCCNCC([P](O)(O)=O)[P](O)(O)=O	0M7	[2-(pentylamino)ethane-1,1-diyl]bis(phosphonic acid)
CCCCCCCNCC([P](O)(O)=O)[P](O)(O)=O	0M8	[2-(heptylamino)ethane-1,1-diyl]bis(phosphonic acid)
CCCNCC([P](O)(O)=O)[P](O)(O)=O	0M9	[2-(propylamino)ethane-1,1-diyl]bis(phosphonic acid)
CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(C=C1)C(O)=O	0MA	maslinic acid
C1CNCCN(C1)c2snc(n2)c3ccccc3	0MB	1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane
CC[C@@H]1CCCC[C@@]1(O)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(OC)c(OC)c3)c4cccc(OCC(O)=O)c4	0MC	{3-[(1r)-3-(3,4-dimethoxyphenyl)-1-({[(2s)-1-{[(1s,2r)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
CC[C@H]1CCCC[C@]1(O)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(OC)c(OC)c3)c4cccc(OCC(O)=O)c4	0MD	{3-[(1r)-3-(3,4-dimethoxyphenyl)-1-({[(2s)-1-{[(1r,2s)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
O=C(NCC1c2ccccc2Oc3ccccc13)[C@H]4CCCNC4	0ME	(3s)-n-(9h-xanthen-9-ylmethyl)piperidine-3-carboxamide
COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5occc5)c(cc4Cl)[N+]([O-])=O	0MF	n-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]furan-2-carboxamide
N[C@@H](CCCNC(N)=[NH2+])C(=O)C(O)=O	0MG	amino{[(4s)-4-amino-5-carboxy-5-oxopentyl]amino}methaniminium
COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5sccc5)c(cc4Cl)[N+]([O-])=O	0MH	n-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]thiophene-2-carboxamide
CC1=CN([C@H]2C[C@H](O)[C@@H](CN=[N]=N)O2)C(=O)NC1=O	0MI	1-[(2~{r},4~{s},5~{r})-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
Cc1ccc(cc1)[S](=O)(=O)N[C@H]2CNC[C@H](C2)C(=O)NC[C@H]3c4ccccc4Oc5ccccc35	0MJ	(3s,5r)-5-{[(4-methylphenyl)sulfonyl]amino}-n-(9h-xanthen-9-ylmethyl)piperidine-3-carboxamide
O[C@H]1CO[C@H](O)[C@@H](O)[C@H]1O	0MK	beta-l-ribopyranose
C[C@H](N)[C@H](O)C(=O)NCc1ccc(I)cc1	0ML	(2s,3s)-3-amino-2-hydroxy-n-(4-iodobenzyl)butanamide
Cc1onc(c2cccnc2Cl)c1C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O	0MM	[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chloropyridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone
COc1cccc(OCC(=O)Nc2ccc(cc2)c3sc4ccccc4n3)c1	0MN	n-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy)acetamide
CCCCOc1cc(C[C@@H]2CNC(=O)N2)ccc1OC	0MO	(4r)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one
CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]2CC3(CCC3)Oc4ncc(CC(C)(C)C)cc24	0MP	n-((2s,3r)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide
O[P](O)(=O)C(CNC1CCCCC1)[P](O)(O)=O	0MQ	[2-(cyclohexylamino)ethane-1,1-diyl]bisphosphonic acid
COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5ccccn5)c(cc4Cl)[N+]([O-])=O	0MR	n-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]pyridine-2-carboxamide
Cc1onc(c2ccccc2Cl)c1C(=O)N3CCN(CC3)c4ncc(Br)cc4C	0MS	[4-(5-bromanyl-3-methyl-pyridin-2-yl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
OC(=O)c1ccc(cc1)N2[C@H](c3ccc(cc3)[N+]([O-])=O)c4c([nH]nc4c5ccccc5)C2=O	0MT	4-[(4r)-4-(4-nitrophenyl)-6-oxidanylidene-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
CC(=O)OC[C@H]1CS[C@@H](N=C1C(O)=O)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C=O	0MU	(2r)-5-(acetyloxymethyl)-2-[(1r)-1-[[(5r)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene-ethyl]-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
O=C1Nc2ccccc2C(=O)N[C@H]1Cc3c[nH]c4ccccc34	0MV	(3s)-3-(1h-indol-3-ylmethyl)-3,4-dihydro-1h-1,4-benzodiazepine-2,5-dione
CCCCCCNCC([P](O)(O)=O)[P](O)(O)=O	0MW	[2-(hexylamino)ethane-1,1-diyl]bis(phosphonic acid)
Clc1cccc(c1)[S](=O)(=O)Nc2ccc(cc2)c3ccc4[nH]nc(NC(=O)c5occc5)c4c3	0MX	n-[5-(4-{[(3-chlorophenyl)sulfonyl]amino}phenyl)-1h-indazol-3-yl]furan-2-carboxamide
Nc1n[nH]c2ccc(cc12)c3ccc(N[S](=O)(=O)c4cccc(Cl)c4)cc3	0MY	n-[4-(3-amino-1h-indazol-5-yl)phenyl]-3-chlorobenzenesulfonamide
OC1=N\C(S[C@H]1CC(=O)Nc2cccc(c2)C(F)(F)F)=N\N=C\c3ccccc3O	0MZ	2-{(2z,5s)-4-hydroxy-2-[(2e)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-n-[3-(trifluoromethyl)phenyl]acetamide
COCCCC[C@]1(CNC(=O)[C@@H]2CNC[C@@H](C2)N[S](=O)(=O)c3ccc(C)cc3)c4ccccc4Oc5ccccc15	0N0	(3s,5r)-n-{[9-(4-methoxybutyl)-9h-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide
CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C/C[C@@H](NC(=O)c3cc(C)cc(c3)C(=O)N2)c4ccccc4)c1	0N1	(4s,8e,11r)-4-[(1r)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione
C[C@H]1O[C@@H](C[C@H](N)[C@H]1O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O	0N2	(2r,4s,5r,6r)-4-amino-5-hydroxy-6-methyltetrahydro-2h-pyran-2-yl [(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
OB(O)CN[S](=O)(=O)Cc1cccc(c1)C(O)=O	0N3	3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid
OB(O)CN[S](=O)(=O)c1ccc(cc1)c2[nH]nnn2	0N4	[({[4-(1h-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1O	0N5	n-{4-[(7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide
O=C([C@@H](Cc1cccc(c1)C#N)N[S](=O)(=O)c2ccc3CNCCc3c2)N4CCCC4	0N6	(r)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
ON1C(=O)Cc2ccccc2C1=O	0N7	2-hydroxyisoquinoline-1,3(2h,4h)-dione
OC(=O)C(/O)=C/C(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3	0N8	(2z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
Cn1cnc(c1)C2=NC(=C(O)C(=O)N2)C(O)=O	0N9	5-hydroxy-2-(1-methyl-1h-imidazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
OB(O)CN[S](=O)(=O)c1ccc(nc1)c2[nH]nnn2	0NA	[({[6-(1h-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid
OB(O)CN[S](=O)(=O)c1ccc(c(Cl)c1)c2[nH]nnn2	0NB	[({[3-chloro-4-(1h-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
CNC(=O)[C@H](C)N	0NC	n-methyl-l-alaninamide
OB(O)CN[S](=O)(=O)c1ccc(cc1Cl)c2[nH]nnn2	0ND	[({[2-chloro-4-(1h-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
OB(O)CN[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn2	0NE	[({[4-(1h-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]boronic acid
CC(C)(N)c1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc5NC(=O)CCc45)cc3C2)cc(c1)C(F)(F)F	0NF	(2s)-n-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
OB(O)CN[S](=O)(=O)CCl	0NG	({[(chloromethyl)sulfonyl]amino}methyl)boronic acid
CC1(CCN(CC1)[S](C)(=O)=O)n2cnc3cnc4[nH]ccc4c23	0NH	1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
CC(C)=CCCC(/C)=C/CCC(/C)=C\CC1=C(C)Nc2ccccc2C1=O	0NI	aurachin d
COc1ccc2nc(sc2c1)c3ccccc3F	0NJ	2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole
CCC(CC)Nc1ncnc2c(OC)c(OC)c(OC)cc12	0NK	6,7,8-trimethoxy-n-(pentan-3-yl)quinazolin-4-amine
CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C1)n2cnc3cnc4[nH]ccc4c23	0NL	tert-butyl [(1r,3r)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6h)-yl)cyclopentyl]carbamate
OC#N	0NM	cyanic acid
O=C(NCCCN1CCC2(CC1)OCc3ccccc23)[C@H]4CCCN4Cc5ccccc5	0NN	1-benzyl-n-[3-(1'h,3h-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-d-prolinamide
OC[C@H]1O[C@H]([C@H](F)[C@@H]1N=[N+]=N)N2C=CC(=O)NC2=O	0NP	2',3'-dideoxy-2'-fluoro-3'-triaza-1,2-dien-2-ium-1-yluridine
CCO[P@]1(=O)N=C(Nc2ccc(N[S](C)(=O)=O)cc12)C3=C(O)[C@@H](N(CCC(C)(C)C)C3=O)C(C)(C)C	0NQ	n-{(1s)-3-[(5s)-5-tert-butyl-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-2,5-dihydro-1h-pyrrol-3-yl]-1-ethoxy-1-oxido-1,4-dihydro-2,4,1-benzodiazaphosphinin-7-yl}methanesulfonamide
COC(=O)C1=C(Cc2ccc(cc2)C(=O)NC3[C@@H]4CC5C[C@H]3CC(N)(C5)C4)C(=O)c6cccnc6N1c7ccccc7	0NR	methyl 3-(4-{[(1r,2s,3s,5s,7s)-5-aminotricyclo[3.3.1.1~3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihydro-1,8-naphthyridine-2-carboxylate
COc1ccccc1[S](=O)(=O)Nc2ccc3NC(=O)N(C)Cc3c2	0NS	2-methoxy-n-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide
CC(C)N1CCC[C@H]1C(=O)N2CC[C@@H](CC2)n3cnc4cnc5[nH]ccc5c34	0NT	[4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6h)-yl)piperidin-1-yl][(2s)-1-(propan-2-yl)pyrrolidin-2-yl]methanone
O=C(CC#N)N1CCC[C@H](C1)n2cnc3cnc4[nH]ccc4c23	0NU	3-[(3r)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6h)-yl)piperidin-1-yl]-3-oxopropanenitrile
C1CN(CCC1n2cnc3cnc4[nH]ccc4c23)Cc5ccccc5	0NV	1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
NCC[C@@H]1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(Cl)cc4Cl	0NW	3-[(2s)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide
OCc1cc(on1)c2ccccc2	0NX	(5-phenyl-1,2-oxazol-3-yl)methanol
COc1ccc2c(N[C@@H](C)Cc3[nH]nc(C)c3)ncnc2c1OC	0NY	7,8-dimethoxy-n-[(2s)-1-(3-methyl-1h-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine
O[C@H]1C[C@@H](O)[C@H](O)[C@@H](CO[P](O)(O)=O)O1	0NZ	2-deoxy-6-o-phosphono-beta-d-glucopyranose
Cn1nc(C)c(c1O)C(=O)c2ccc3N(C)C(=O)N(C(=O)c3c2C)c4ccccc4C	0O0	6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-3-(2-methylphenyl)quinazoline-2,4-dione
NC1=Nc2c(CCNCC3CCCC3)c4[nH]c(NCCc5ccccc5)nc4cc2C(=O)N1	0O1	6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@H]3O	0O2	guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrogen diphosphate)
OCC(=C)CCO[P](O)(=O)O[P](O)(O)=O	0O3	3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate
O=C(NCCN1CCOCC1)c2ccc(cc2)c3nccc4ccccc34	0O4	4-(isoquinolin-1-yl)-n-[2-(morpholin-4-yl)ethyl]benzamide
Cc1cc2ccccc2c(n1)c3ccc(cc3)C(=O)NCCN4CCOCC4	0O5	4-(3-methylisoquinolin-1-yl)-n-[2-(morpholin-4-yl)ethyl]benzamide
CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H](c3ccccc3)c4cn(CCCCc5ccc(CCCCn6cc(nn6)[C@@H](NC(=O)[C@@H]7CC[C@@H]8CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N78)c9ccccc9)cc5)nn4	0O6	(3s,6s,7s,9as,3's,6's,7's,9a's)-n,n'-(benzene-1,4-diylbis{butane-4,1-diyl-1h-1,2,3-triazole-1,4-diyl[(s)-phenylmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2s)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1h-pyrrolo[1,2-a]azepine-3-carboxamide]
CCc1ccc(cc1)c2ccc3N(C)[S](=O)(=O)c4c[nH]nc4c3c2	0O7	8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide
CCCCCCCCCCCCCCCCCCO[P](O)(=O)OC1CC[N+](C)(C)CC1	0O8	(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate
CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)C[C@@H]1OCC(C)C)OC	0O9	(2s)-2-methoxy-3-(octadecyloxy)propyl (1r,2r,3r,4s,6s)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl hydrogen (s)-phosphate
CCCCCCCCCCCCCCCCCCOC[C@H](CO[P](O)(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[C@@H]1OCC2CCCCC2)OC	0OA	(1r,2s,3r,4s,6s)-6-(cyclohexylmethoxy)-2,3,4-trihydroxycyclohexyl (2r)-2-methoxy-3-(octadecyloxy)propyl hydrogen (s)-phosphate
OC(=O)CCc1sc2ccccc2c1	0OB	3-(1-benzothiophen-2-yl)propanoic acid
CN(C)[S](=O)(=O)c1cscc1	0OC	n,n-dimethylthiophene-3-sulfonamide
CC1|2=C|3(C)[C@@]4(C)C|5(=C1(C)|[Rh+]|2|34|5(Cl)(Cl)Cl)CCNC(=O)CCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67	0OD	trichloro{(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-[2-({5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]cyclopentadienyl}rhodium(1+)
OC(=O)c1ccc(cc1)c2ccc3n(CCCn4ccnc4)c(nc3c2)c5cn[nH]c5c6cccc(Cl)c6	0OE	4-{2-[5-(3-chlorophenyl)-1h-pyrazol-4-yl]-1-[3-(1h-imidazol-1-yl)propyl]-1h-benzimidazol-5-yl}benzoic acid
CCN1C(=O)[C@@H](C(=O)N(c2ccccc2)c3cc(ccc13)C(F)(F)F)c4cc(O)cc(c4)c5cccnc5	0OF	(3s)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1h-1,5-benzodiazepine-2,4(3h,5h)-dione
CCc1cc(n(n1)c2ccc3n(CC4=CNC(=O)C=C4)c(nc3c2)c5cc(ccc5O)C(O)=O)c6oc(C)cc6	0OG	3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1h-pyrazol-1-yl]-1-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1h-benzimidazol-2-yl}-4-hydroxybenzoic acid
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@]4(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[C@H]34	0OH	north-methanocarba-2'-deoxyadenosine triphosphate
CNC(=O)Nc1ccccc1F	0OI	n-(2-fluorophenyl)-n'-methylurea
Nc1ncnc2n(cnc12)[C@@]34C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H]3C4	0OJ	south-methanocarba-2'-deoxyadenosine triphosphate
O=C1N(C=Nc2ccccc12)c3ccccc3	0OK	3-phenylquinazolin-4(3h)-one
O=C(N1CCCCC1)c2ccccc2	0OL	phenyl(piperidin-1-yl)methanone
O=C(OCc1ccccc1)c2cccnc2	0OM	benzyl pyridine-3-carboxylate
O=C(Nc1ccccc1)c2cccnc2	0ON	n-phenylpyridine-3-carboxamide
OCc1cccc(Oc2ccccc2)c1	0OO	(3-phenoxyphenyl)methanol
OCc1cccc(OCc2ccccc2)c1	0OP	[3-(benzyloxy)phenyl]methanol
FC(F)(F)c1ccc(cc1)C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3	0OQ	(1r,5s)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexahydro-8h-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)C(=O)NCCC(N)=O	0OR	n~3~-[(2r)-2-hydroxy-4-{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide
COc1ccc(CC[C@H](OC(=O)[C@@H]2CCCCN2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)c4cccc(OCC(O)=O)c4)cc1OC	0OS	{3-[(1s)-1-[({(2s)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid
CCOc1c(Br)cc(Br)cc1CNCCCNC2=CC(=O)c3ccccc3N2	0OT	2-({3-[(3,5-dibromo-2-ethoxybenzyl)amino]propyl}amino)quinolin-4(1h)-one
Clc1cc(Cl)cc(CNCCCNC2=CC(=O)c3ccccc3N2)c1	0OU	2-({3-[(3,5-dichlorobenzyl)amino]propyl}amino)quinolin-4(1h)-one
C[C@@H]1CCCC[C@@H]1Oc2nc(N)c3C(=O)C=CN(CC#N)c3n2	0OV	[4-amino-2-{[(1s,2r)-2-methylcyclohexyl]oxy}-5-oxopyrido[2,3-d]pyrimidin-8(5h)-yl]acetonitrile
NC(=O)c1c(N)nc(OC2CCCC2)nc1O[C@@H]3CCC[C@@H]3O	0OW	4-amino-2-(cyclopentyloxy)-6-{[(1r,2s)-2-hydroxycyclopentyl]oxy}pyrimidine-5-carboxamide
NC(=O)c1cnc(OC2CCCC2)nc1N	0OX	4-amino-2-(cyclopentyloxy)pyrimidine-5-carboxamide
Oc1ccc(cc1)C(=O)N2CCOCC2	0OY	(4-hydroxyphenyl)(morpholin-4-yl)methanone
[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O	0P0	n-[(4r)-4-ammonio-4-carboxybutanoyl]-l-cysteinylglycine
COC(=O)[C@H](Cc1ccccc1)O[P](O)(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc2ccccc2	0P1	n-[(benzyloxy)carbonyl]-l-alanyl-n-{(1s)-1-[(r)-[(1r)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl }-l-alaninamide
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)B(O)O	0P2	n~2~-[(benzyloxy)carbonyl]-n-[(1r,2s)-1-(dihydroxyboranyl)-2-methylbutyl]-l-alaninamide
Clc1cc(Cl)cc(CNCCCNc2[nH]c3ccccc3n2)c1	0P4	n-(1h-benzimidazol-2-yl)-n'-(3,5-dichlorobenzyl)propane-1,3-diamine
COc1ccc(Oc2cc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCNC(=O)C5)c(Cl)c1	0P5	4-{4-[(1h-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one
Nc1ccc2cccc(O)c2n1	0P6	2-aminoquinolin-8-ol
COc1c(Br)cc(Br)cc1CNCCCNC2=CC(=O)c3ccccc3N2	0P8	2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino)quinolin-4(1h)-one
OC(=O)CC1CCCC1	0PA	cyclopentylacetic acid
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCl	0PC	nalpha-[(benzyloxy)carbonyl]-n-[(1s)-3-chloro-1-methyl-2-oxopropyl]-l-phenylalaninamide
CCn1ncc2c1c3cc(ccc3N(C)[S]2(=O)=O)c4ccc(CC)cc4	0PF	1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)O[P@](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O	0PI	n-[(2r,4s)-4-hydroxy-2-(2-methylpropyl)-4-oxido-7-oxo-9-phenyl-3,8-dioxa-6-aza-4-phosphanonan-1-oyl]-l-leucine
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[P@](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O	0PJ	n-[(s)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-l-leucyl-l-leucine
CC(C)C[C@H](N[P@](O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(O)=O	0PK	n-[(s)-[(1r)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-l-leucyl-l-alanine
CN(Cc1cc(ccc1Cl)[C@H](CC(O)=O)c2ccc3n(C)nnc3c2)[S](=O)(=O)c4ccccc4	0PL	(3s)-3-{4-chloro-3-[(n-methylbenzenesulfonamido) methyl]phenyl}-3-(1-methyl-1h-1,2,3-benzotriazol-5-yl)propanoic acid
CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN4CC[C@H](C[C@H]4C(=O)NC(C)(C)C)SCc5cccnc5	0PO	n-[(1r)-1-{[(1s,2s)-1-benzyl-3-{(2r,4s)-2-(tert-butylcarbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl}-2-hydroxypropyl]carbamoyl}-2-methylpropyl]quinoline-2-carboxamide
CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c2ccc3ccccc3n2)[C@@H](C)O)C(C)(C)C	0PP	(2s)-2-tert-butyl-n~4~-(1-ethylpropyl)-n~1~-[(2r,3s)-2-hydroxy-4-phenyl-3-{[n-(quinolin-2-ylcarbonyl)-l-threonyl]amino}butyl]butanediamide
N[C@@H](Cc1ccccc1)[P](O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)C(O)=O	0PQ	n-{(2r)-3-[(s)-[(1r)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-l-phenylalanine
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](Cc2ccc(O)cc2)C(O)=O)c1O	0PR	n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-l-tyrosine
CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)C(=O)NCC(C)(C)C	0PX	n~1~-{(1s,2s,4s)-1-(cyclohexylmethyl)-4-[(2,2-dimethylpropyl)carbamoyl]-2-hydroxy-5-methylhexyl}-n~2~-(quinolin-2-ylcar bonyl)-l-aspartamide
c1ccncc1	0PY	pyridine
CCCC[C@@H]1CO1	0PZ	(2r)-2-butyloxirane
Cc1onc(C)c1c2ccc3CC[C@@](O)(c4ccccc4)c3c2	0Q1	(1r)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1h-inden-1-ol
Cc1nc2cnc3N=CCc3c2n1[C@@H]4CCC[C@@H](O)C4	0Q2	(1r,3r)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8h)-yl)cyclohexanol
CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(C)C)C(N)=O	0Q4	n-[(2r)-2-({n~5~-[amino(iminio)methyl]-l-ornithyl-l-valyl}amino)-4-methylpentyl]-l-phenylalanyl-l-alpha-glutamyl-l-alanyl-l-norleucinamide
CCCCc1n(nc(CO)c1c2ccc(cc2C(=O)N3CCc4ccccc4C3)C(=O)N[S](=O)(=O)CC[Si](C)(C)C)c5ccccc5	0Q5	4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1h-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1h)-ylcarbonyl)-n-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide
NC(=O)c1ccc(OCc2cccc(Br)c2)cc1	0Q6	4-[(3-bromophenyl)methoxy]benzamide
CN(CCCC(=O)c1cccnc1)N=O	0QA	4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
C[C@H](N(CC(=O)N(C)C)C(=O)C[C@@H](Cc1csc(N)n1)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H]3CC(C)(C)N(C)C3=O)c4ccccc4	0QB	(2s)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-n~1~-{(1s,2s)-1-(cyclohexylmethyl)-2-hydroxy-2-[(3r)-1,5,5-trimethyl-2-oxopyrrolidin-3-yl]ethyl}-n~4~-[2-(dimethylamino)-2-oxoethyl]-n~4~-[(1s)-1-phenylethyl]butanediamide
CCl	0QE	chloromethane
CCS[C@H](NC(=O)[C@H](Cc1ccccc1)N[S](=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)[C@@H](O)CC(C)C	0QF	n-[(1s)-2-{[(2s,3r,4s)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino}-1-(ethylsulfanyl)-2-oxoethyl]-nalpha-(morp holin-4-ylsulfonyl)-l-phenylalaninamide
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C)C(O)=O	0QG	3-methyl-l-valyl-l-prolyl-l-isoleucine
CC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N[N@@+](C)(CC(=O)Nc1ccc(cc1)C(C)C)Cc2ccccc2	0QH	(1r)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]amino}-2-oxoethyl)-2-{(2s)-4-methyl-2-[(trifluoroacetyl)amino]pentanoyl}diazanium
COc1ccc(C[C@H](NC(=O)[C@@H](CS)CC(C)C)C(O)=O)cc1	0QI	o-methyl-n-[(2s)-4-methyl-2-(sulfanylmethyl)pentanoyl]-l-tyrosine
CN(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	0QJ	5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(methyl)amino]-5'-deoxyadenosine
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc4c(N)ncnc34	0QK	7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-d-ribofuranosyl}-7h-pyrrolo[2,3-d]pyrimidin-4-amine
NCCSSC[C@H](N)C(O)=O	0QL	3-[(2-aminoethyl)disulfanyl]-l-alanine
CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](C)C(=O)Nc1ccc(cc1)C(F)(F)F	0QN	n-(trifluoroacetyl)-l-valyl-n-[4-(trifluoromethyl)phenyl]-l-alaninamide
C[C@H]1SC(=N[C@@](C)([C@H]1F)c2cc(NC(=O)c3cc4OCCOc4cn3)ccc2F)N	0QQ	n-[3-[(4r,5r,6r)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide
Nc1cccc(N[S](=O)(=O)c2ccc(F)cc2)n1	0QR	n-(6-aminopyridin-2-yl)-4-fluorobenzenesulfonamide
CC(C)(C)[S](=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@@H](CC3CCCCC3)C(O)(O)C(F)(F)C(=O)NCCN4CCOCC4	0QS	n~2~-[(2r)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-n-{(1r)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1h-imidazol-3-ium-4-yl)-l-alaninamide
OC1CCN(CC1)C(=S)c2c[nH]c3ccccc23	0QV	(4-hydroxypiperidin-1-yl)(1h-indol-3-yl)methanethione
Oc1ccccc1C(=S)N2CCCC2	0QW	(2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione
C(c1[nH]c2ccncc2n1)c3c[nH]c4ccccc34	0QX	2-(1h-indol-3-ylmethyl)-1h-imidazo[4,5-c]pyridine
O=C(Nc1ccc2[nH]c(Cc3c[nH]c4ccccc34)nc2c1)[C@@H]5CCCN5	0QY	n-[2-(1h-indol-3-ylmethyl)-1h-benzimidazol-5-yl]-l-prolinamide
NC[C@@H](O)C(O)=O	0QZ	d-isoserine
Oc1ccccc1C#N	0R0	2-hydroxybenzonitrile
o1ncc2ccccc12	0R1	1,2-benzisoxazole
CC[C@H](N1[C@@H]([C@H](C[C@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3)C(=O)OC(C)(C)C	0R2	[(3r,5r,6s)-1-[(2s)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]acetic acid
CC[C@@H]([C@H](C)O)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3	0R3	{(3r,5r,6s)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2s,3s)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
CC(=O)Nc1cccc(c1)c2ccc3nc(n(c4ccc(CNC(=O)c5cccc(F)c5)cc4)c3n2)c6cccnc6N	0R4	n-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl)-3h-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C#Cc3ccc(cc3)C#C)C(=O)NC2=O	0R5	2'-deoxy-5-[(4-ethynylphenyl)ethynyl]uridine 5'-(tetrahydrogen triphosphate)
NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3	0R6	2'-deoxy-5-[(4-ethynylphenyl)ethynyl]cytidine 5'-(tetrahydrogen triphosphate)
NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C@H]3CC[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3	0R7	[[(2s,5r)-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C@H]3CC[C@@H](CO[P](O)(O)=O)O3	0R8	[(2s,5r)-5-{4-amino-5-[(4-ethynylphenyl)ethynyl]-2-oxopyrimidin-1(2h)-yl}tetrahydrofuran-2-yl]methyl dihydrogen phosphate
CCNC(=O)c1[nH]c2ncc(c3cncc(c3)C(O)=O)c(n4ccc(n4)C(F)(F)F)c2c1	0R9	5-{2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)-1h-pyrazol-1-yl]-1h-pyrrolo[2,3-b]pyridin-5-yl}pyridine-3-carboxylic acid
OC(=O)CCc1cccc(c1)c2cnc3[nH]ccc3c2	0RA	3-[3-(1h-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanoic acid
NC1=NC(=O)c2ncc(nc2N1)C(=O)NCc3[nH]nnc3	0RB	2-amino-4-oxo-n-(1h-1,2,3-triazol-5-ylmethyl)-1,4-dihydropteridine-7-carboxamide
NCC[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N	0RC	5'-o-[(s)-{[(r)-(2-aminoethyl)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
COc1ccc(Cl)cc1[S](=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(cc4)C(O)=O	0RD	4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1h-indol-6-yl}carbonyl)amino]benzoic acid
CCCC[C@H](O)CO	0RE	(2s)-hexane-1,2-diol
CC(C)NC[C@@H](C(=O)N1CCN(CC1)c2ncnc3[C@H](O)C[C@@H](C)c23)c4ccc(Cl)cc4	0RF	(2s)-2-(4-chlorophenyl)-1-{4-[(5r,7r)-7-hydroxy-5-methyl-6,7-dihydro-5h-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl}-3-(propan-2-ylamino)propan-1-one
NCc1cccc(c1)n2nc(cc2C(=O)Nc3cc(ccc3F)[C@H](NCC4CC4)c5cccc(c5)C#N)C(F)(F)F	0RI	orladeyo
N[C@@H](CNC=O)C(O)=O	0RJ	3-(formylamino)-l-alanine
COc1ccc(Cl)cc1[S](=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(C(O)=O)c(Cl)c4	0RK	2-chloro-4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1h-indol-6-yl}carbonyl)amino]benzoic acid
COc1cccc(OC)c1C(=O)N[C@@H]([C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O	0RM	(2r,4s)-2-{(r)-carboxy[(2,6-dimethoxybenzoyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CC1(C)[C@@H](N2[C@@H](CC2=O)[S]1(=O)=O)C(O)=O	0RN	sulbactam
CCCc1sc2ncnc(N3CCN(CC3)C4=NCC(C)(C)S4)c2c1	0RO	4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine
CCOC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c3cc(ccc13)C(F)(F)F	0RP	ethyl (2r,4s)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2h )-carboxylate
CC(=O)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	0RQ	[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3r)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(4-oxidanylidenepentylamino)propyl]amino]butyl] hydrogen phosphate
OC(=O)CCN1C(=S)SC(\C1=O)=C2/C(=O)N(Cc3c(Cl)cccc3Cl)c4ccc(Cl)cc24	0RR	3-{(5z)-5-[5-chloro-1-(2,6-dichlorobenzyl)-2-oxo-1,2-dihydro-3h-indol-3-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propanoic acid
CN(C)C1CCN(CC1)c2ccc3[nH]c(nc3n2)C(=O)c4ccnc(c4)c5cncc6ccccc56	0RS	{5-[4-(dimethylamino)piperidin-1-yl]-1h-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone
CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34	0RT	4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
Cc1cccc2C(=O)N=C(CSc3ncccn3)Nc12	0RU	8-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4(1h)-one
C[C@@H](O)[C@H]([C@@H]1N=C(C(O)=O)C(=C1C)S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)C(O)=O	0RV	(2s)-2-[(1s,2r)-1-carboxy-2-hydroxypropyl]-4-{[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-2h-pyrro le-5-carboxylic acid
Cc1[nH]nc2ccccc12	0RW	3-methyl-2h-indazole
O=C(Nc1ccc(Oc2ccncc2)cc1)c3ccnc(c3)N4CCOCC4	0RX	2-(morpholin-4-yl)-n-[4-(pyridin-4-yloxy)phenyl]pyridine-4-carboxamide
NC(=O)c1cccc(NC(=O)\C=C/C(O)=O)c1	0RY	(2z)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid
NC(=O)c1cccc(NC(=O)/C=C/C(O)=O)c1	0RZ	(2e)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid
N[S](=O)(=O)c1ccc(cc1)N=NC2=CC=C(O)NC2=O	0S0	4-[(e)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazenyl]benzenesulfonamide
Cc1ccc(cc1)[S](=O)(=O)N[C@H]2[C@@H](O)C[C@@H]2CC=C	0S1	n-((1r,2s)-2-allyl-4-oxocyclobutyl)-4-methylbenzenesulfonamide, bound form
CC(C)N(C(=O)[C@@H]1CC[C@@H](C)CC1)c2cc(sc2C(O)=O)C#CC(C)(C)C	0S2	5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid
C[C@H]1CC[C@@H](CC1)C(=O)N(N(C)C)c2cc(sc2C(O)=O)C#CC(C)(C)C	0S3	5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid
CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(OCC(=O)NO)c(C)c2	0S4	n-hydroxy-2-{4-[3-(4-{[(2r)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide
ON(C[C@@H](CC1CCCC1)C(=O)N2CCC[C@H]2C(=O)NC(=O)c3ccccc3)C=O	0S5	n-benzoyl-1-[(2r)-3-cyclopentyl-2-{[formyl(hydroxy)amino]methyl}propanoyl]-l-prolinamide
COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14	0S6	methyl [(6s)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
Cc1cc([nH]n1)Nc2nc(NCCc3cccnc3)ncc2Br	0S7	5-bromo-n~4~-(3-methyl-1h-pyrazol-5-yl)-n~2~-[2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine
COCCCc1cc([nH]n1)Nc2nc(NCc3onc(C)c3)ncc2Br	0S8	5-bromo-n~4~-[3-(3-methoxypropyl)-1h-pyrazol-5-yl]-n~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
Cc1cc(CNc2ncc(Br)c(Nc3[nH]nc(CCc4ccccc4)c3)n2)on1	0S9	5-bromo-n~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-n~4~-[3-(2-phenylethyl)-1h-pyrazol-5-yl]pyrimidine-2,4-diamine
CCCCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	0SA	undecyl 4-o-alpha-d-glucopyranosyl-1-thio-beta-d-glucopyranoside
FC(F)(F)c1ccnc(Nc2cccc(n2)c3cccc(c3)N4CCNCC4)c1	0SB	n-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine
CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5c(F)ccc6[nH]ccc56	0SC	2-(1-{[2-(5-fluoro-1h-indol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cccc6n[nH]cc56	0SD	2-(1-{[2-(2h-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cnc(N)nc5	0SE	2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
CCc1cc(Oc2ccnc(n2)N(C[C@@H](O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)ccc1Cl	0SF	(2r)-3-{[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl][3-(1,1,2,2-tetrafluoroethoxy)benzyl]amino}-1,1,1-trifluoropropan-2-ol
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCC	0SG	n-{(2s,3r,4e)-1-[(3,6-di-o-sulfo-beta-d-galactopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	0SH	n-[(2s,3s,4r)-1-(alpha-d-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexadecanamide
O=C1Nc2sccc2c3cc(OCc4ccccc4)ccc13	0SI	8-phenylmethoxy-4~{h}-thieno[2,3-c]isoquinolin-5-one
Clc1ccc(cc1)C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3	0SJ	(1r,5s)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8h-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
C[C@H]1COC2(CCN(CC2)C3=NC(=O)c4cc(cc(NO)c4S3)C(F)(F)F)O1	0SK	8-(hydroxyamino)-2-[(2s)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-6-(trifluoromethyl)-4h-1,3-benzothiazin-4-one
OC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2ccc3ccccc3c2	0SL	(3r)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@H](C)O	0SM	trimethyl-[2-[[(2s,3s)-2-(octadecanoylamino)-3-oxidanyl-butoxy]-oxidanyl-phosphoryl]oxyethyl]azanium
Cc1sc2cc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1	0SN	{4-[4-({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}amino)-4-oxobutyl]benzyl}propanedioic acid
Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCNC(=O)OC(C)(C)C)C(C)(C)C	0SO	tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]carbamoyl}amino)propyl]carbamate
CCCSSCCCNc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	0SP	2'-deoxy-n-[3-(propyldisulfanyl)propyl]adenosine 5'-(dihydrogen phosphate)
Cc1ccc(cc1)n2nc(cc2NC(N)=O)C(C)(C)C	0SQ	1-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]urea
Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCN3CCOCC3)C(C)(C)C	0SR	1-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]-3-[3-(morpholin-4-yl)propyl]urea
Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)C(C)(C)C	0SS	n-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]-4-[2-({[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]carbamoyl}amino)ethyl]piperazine-1-carboxamide
Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCOCC3)C(C)(C)C	0ST	1-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]-3-[2-(morpholin-4-yl)ethyl]urea
Cc1ccc(cc1)n2nc(cc2NC(=O)NCCO)C(C)(C)C	0SU	1-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]-3-(2-hydroxyethyl)urea
Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCCCO)C(C)(C)C	0SV	1-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]-3-(5-hydroxypentyl)urea
C(Cc1ccccc1)Nc2ncnc3ccccc23	0SW	n-(2-phenylethyl)quinazolin-4-amine
Clc1ccc2oc3C(=O)NC(=Nc3c2c1)[C@@H]4CCCN4	0SX	8-chloro-2-[(2s)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3h)-one
O=C1NCCc2[nH]c(cc12)c3ccncc3	0SY	2-(pyridin-4-yl)-1,5,6,7-tetrahydro-4h-pyrrolo[3,2-c]pyridin-4-one
OC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2	0SZ	3-(3,4-dihydroisoquinolin-2(1h)-ylsulfonyl)benzoic acid
CNC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2	0T0	3-(3,4-dihydroisoquinolin-2(1h)-ylsulfonyl)-n-methylbenzamide
CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	0T1	[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3r)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(propylamino)propyl]amino]butyl] hydrogen phosphate
CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c3ccc4nc(NC(=O)C5CC5)sc4n3	0T2	2-chloro-3-[(2-cyanopropan-2-yl)oxy]-n-{5-[{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(methyl)amino]-2-fluorophenyl}benzamide
N#Cc1ccc(cc1)[C@H]2CCCc3cncn23	0T3	4-[(5r)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile
C[C@@H](NC(=O)c1cc(NO)cc(c1)C(F)(F)F)c2ccccc2	0T4	3-(hydroxyamino)-n-[(1r)-1-phenylethyl]-5-(trifluoromethyl)benzamide
C[C@@H](NC(=O)c1cc(cc(c1)C(F)(F)F)[N+]([O-])=O)c2ccccc2	0T5	3-nitro-n-[(1r)-1-phenylethyl]-5-(trifluoromethyl)benzamide
COc1cc(OC)c2nnc3n(c2c1)c(nc3C)c4ccccc4Cl	0T6	1-(2-chlorophenyl)-6,8-dimethoxy-3-methylimidazo[5,1-c][1,2,4]benzotriazine
CCCc1nc(C)c2n1c3ccc(OCc4ccc5ccccc5n4)cc3nc2C	0T7	3,4-dimethyl-1-propyl-7-(quinolin-2-ylmethoxy)imidazo[1,5-a]quinoxaline
O=C1CCCN1CCCNC(=O)c2cnc(NCCc3ccncc3)nc2NC4CCCC4	0T8	4-(cyclopentylamino)-n-[3-(2-oxopyrrolidin-1-yl)propyl]-2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidine-5-carboxamide
CC[C@H](C)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	0T9	 (3s,8s,9s,10r,13s,14s,17r)-3-hydroxy-10,13-dimethyl-17-[(2s,6s)-6-methyl-3-oxooctan-2-yl]-1,2,3,4,7,8,9,10,11,12,13,14,15,17-tetradecahydro-16h-cyclopenta[a]phenanthren-16-one
Cc1nc(N)nc2N(C3CCCC3)C(=O)C(=Cc12)c4c[nH]nc4	0TA	2-amino-8-cyclopentyl-4-methyl-6-(1h-pyrazol-4-yl)pyrido[2,3-d]pyrimidin-7(8h)-one
COc1ncc(cc1F)C2=Cc3c(C)nc(N)nc3N(N4CCCC4)C2=O	0TB	2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8h)-one
CS[C@@H]([C@H](N)C(O)=O)C(O)=O	0TD	(3s)-3-(methylsulfanyl)-l-aspartic acid
CSC1=NN2C(=C3C=CC=CN3[Cu@]2(Cl)S1)c4ccccn4	0TE	chloro{methyl hydrogenato(3-)-kappa~2~n,s [pyridin-2-yl(pyridin-2(1h)-ylidene-kappan)methyl]carbonodithiohydrazonate}copper
NCCC[C@@H](N)C(=O)NCCCC[C@H](N)C(O)=O	0TF	n~6~-d-ornithyl-l-lysine
CCC[S](=O)(=O)N[C@H]([C@H](C)O)C(O)=O	0TH	n-(propylsulfonyl)-d-threonine
O[C@H]1C(=O)Nc2ccc(F)cc12	0TI	(3r)-5-fluoro-3-hydroxy-1,3-dihydro-2h-indol-2-one
OC(=O)CCCCCNC(=O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c12	0TJ	n-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1h-benzimidazol-1-yl)acetamide
NCCC[C@@H](N)C(=O)O[P](O)(O)=O	0TK	(2r)-2,5-diaminopentanoyl dihydrogen phosphate
Nc1ncnc2n(cnc12)[C@]3(CO)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	0TL	[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
COc1cc(Cl)c(cc1OC)c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23	0TM	2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7h-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-n,n-dimethylacetamide
[Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8ccc9cccn|2c9c78)|n%10cccc%11c%10c%12n|3cccc%12c%13nc%14ccccc%14nc%11%13	0TN	delta-ru(phen)2(dppz) complex
COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC	0TO	n-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
CNC(=O)c1cnc(N)c2cc(sc12)c3ccc(cc3)N4CCOCC4	0TP	4-amino-n-methyl-2-[4-(morpholin-4-yl)phenyl]thieno[3,2-c]pyridine-7-carboxamide
CNC(\C)=C1/C(=O)Nc2ccc(cc12)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45	0TQ	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-3-hydroxy-4-[({(3z)-3-[1-(methylamino)ethylidene]-2-oxo-2,3-dihydro-1h-indol-5-yl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
OC1=CC=CC=CC1=O	0TR	2-hydroxycyclohepta-2,4,6-trien-1-one
OC[C@H]1O[C@@H](S[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)S[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](S)O[C@@H]5CO)[C@H](O)[C@@H](O)[C@@H]1O	0TS	beta-d-glucopyranosyl-(1->4)-4-thio-beta-d-glucopyranosyl-(1->4)-beta-d-glucopyranosyl-(1->4)-4-thio-beta-d-glucopyrano syl-(1->4)-1-thio-beta-d-glucopyranose
C[C@]1(CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O)CC3=CN([C@H]4C[C@H](O)[C@@H](CO)O4)C(=O)NC3=O	0TT	1-[(2r,4s,5r)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-[[(5r)-1-[(2r,4s,5r)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-methyl-2,4-bis(oxidanylidene)-1,3-diazinan-5-yl]methyl]pyrimidine-2,4-dione
Clc1ccc2NC(=O)C=Cc2c1	0TU	6-chloroquinolin-2(1h)-one
CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12	0TX	(4s)-n~4~-(7-chloroquinolin-4-yl)-n~1~,n~1~-diethylpentane-1,4-diamine
Cc1nc(N)nc(n1)c2n3ccccc3nc2Nc4[nH]ncc4	0TZ	3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-n-(1h-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine
O[C@@H]1[C@H](O)[C@H](O[C@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O	0U	l-uridine-5'-monophosphate
Cc1nc(Nc2cnccn2)cc(n1)c3n4ncccc4nc3Nc5cc[nH]n5	0U0	3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-n-(1h-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine
C[Se][C@H]1[C@@H](O)[C@H](CO[P](O)(O)=O)O[C@@H]1N2C=CC(=O)NC2=O	0U1	2'-methylselenyl-2'-deoxy-l-uridine-5'-monophosphate
CCC(CC)(c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1)c2ccc(OCC(=O)NO)c(C)c2	0U3	n-hydroxy-2-{4-[3-(4-{[(2s)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide
C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC3CCN(CC3)Cc4ccccc4)N(C)[S](C)(=O)=O)c5ccccc5	0U4	n-[(2s,3r)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-n'-[(1r)-1-phenylethyl]benzene-1,3-dicarboxamide
CCCc1nc(N)nc(N)c1Cc2cc(OC)c(OC)c(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3C=C(C)C)c2	0U5	(2e)-3-{5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1s)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1h)-yl]prop-2-en-1-one
CCc1nc(N)nc(N)c1Cc2cc(OC)c(OC)c(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3C=C(C)C)c2	0U6	(2e)-3-{5-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1s)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1h)-yl]prop-2-en-1-one
F[S](=O)(=O)c1cccc(c1)c2oc(nn2)c3cc(Cl)cc(Cl)c3	0U7	3-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
OC[C@@]12OC[C@H]3O[C@@](CO)(OC[C@@H](O1)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]3O	0U8	(1r,4r,5s,6s,7r,10r,11s,12s)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1~4,7~]tetradecane-5,6,11,12-tetrol
C[C@@](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F	0U9	s-bicalutamide
Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cccc(c3)[S](F)(=O)=O	0UA	3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(OC[C@H]3O[C@](O)(CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	0UB	beta-d-fructofuranosyl-(2->6)-beta-d-fructofuranosyl-(2->6)-beta-d-fructofuranose
Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cc(ccc3Br)[S](F)(=O)=O	0UC	4-bromo-3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
CCNC(=N)NC(=O)Nc1c(cccc1C(C)C)C(C)C	0UD	n-[2,6-di(propan-2-yl)phenyl]-n'-(n-ethylcarbamimidoyl)urea
CC1=O|[Fe]2|345|O=C(CCC(=O)NCCCCC[N@@](O2)C(=O|3)CCC(=O)NCCCCC[N@]1O4)N(CCCCCN)O5	0UE	ferrioxamine b
CCCCN1C(=O)C(=C/C=C\C=C/2Oc3ccccc3N/2CCC[S](O)(=O)=O)C(=O)N(CCCC)C1=S	0UF	3-[(2e)-2-[(2z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2h)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2h)-yl]propane-1-sulfonic acid
NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C2=NC(=O)N1	0UH	2'-deoxy-2-oxoadenosine 5'-(dihydrogen phosphate)
Oc1ccc2C(=O)Nc3sccc3c2c1	0UI	8-oxidanyl-4~{h}-thieno[2,3-c]isoquinolin-5-one
C[S](=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]4C[C@H]5CC[C@@H]4C5	0UJ	n-({1-[(1r,2r,4s)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide
C[C@@H]1[C@H]2NC(=C\C3=NC(=C(C)/C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=O)[C@H]5CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)\[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)/C(C)(C)[C@H]2CCC(O)=O	0UK	3-[(1r,2r,3r,5r,6s,7r,9z,12s,13s,14z,17s,18s,19r)-2,13,18-tris(2-hydroxy-2-oxoethyl)-3,12,17-tris(3-hydroxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,5,6,7,12,17,22-octahydrocorrin-7-yl]propanoic acid
Nc1nn2cc(ncc2n1)c3ccccc3	0UL	6-phenyl[1,2,4]triazolo[1,5-a]pyrazin-2-amine
CCCN[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	0UM	(2s,5s)-2-amino-6-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-(propylamino)hexanoic acid
COc1cc(ccc1Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4	0UN	n-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
COc1cccc2[nH]cc(C[C@H](N)C(O)=O)c12	0UO	4-methoxy-l-tryptophan
CC(C)Oc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)[S](=O)(=O)N3c4cccc(F)c4)ccc1O	0UP	4-{[(5r,7s)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol
CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C)[S](=O)(=O)N3c4cccc(F)c4)c1	0UQ	(5r,7s)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CCCCCCCCC\C=C/C(=O)OC\C(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(=C[C@H](O)CC1(C)C)C)C(=O)CC2=C(C)C[C@@H](O)CC2(C)C	0UR	siphonein
OC[C@@H]1CC[C@@H](CC1)n2c(NC(=O)c3cccc(c3)[S](=O)(=O)NCC=C)nc4cc(CN5CCCCC5)ccc24	0US	n-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)-1h-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamoyl)benzamide
OC(=O)C(O)(c1ccccc1)c2ccccc2	0UT	hydroxy(diphenyl)acetic acid
COC(=O)[C@@H]1CC[C@@H](CC1)n2c(NC(=O)c3ccccc3)nc4ccc(CN5CCCCC5)cc24	0UU	methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl)-1h-benzimidazol-1-yl]cyclohexanecarboxylate
CC(C)NC(=O)[C@H]1CC[C@H](CC1)N2C(Nc3ccc(CN4CC[C@H](CC4)C(C)(C)O)cc23)=NC(=O)c5ccc(F)cc5	0UV	4-fluoro-n-{(2e)-6-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-1-[cis-4-(propan-2-ylcarbamoyl)cyclohexyl]-1,3-dihydro-2h-benzimidazol-2-ylidene}benzamide
O=C1NN=C(N1)c2ccccc2	0UW	5-phenyl-2,4-dihydro-3h-1,2,4-triazol-3-one
CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC45CC6CC(CC(C6)C4)C5)c2n1)N	0UX	6-amino-2-(methylamino)-4-(2-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
N[C@@H](C(O)=O)c1ccc(O)c(Cl)c1	0UZ	(2r)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid
CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH3+]	0V0	(2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium
OCC[C@H](O)CO	0V1	(2~{s})-butane-1,2,4-triol
CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[C@@H]4CC[C@H](CC4)C#Cc5ccc(cc5)c6ccccc6)c2n1)N	0V2	6-amino-4-[2-({[trans-4-(biphenyl-4-ylethynyl)cyclohexyl]methyl}amino)ethyl]-2-(methylamino)-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[C@@H]4CC[C@H](CC4)C#Cc5cccnc5)c2n1)N	0V3	6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylethynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C4=C(CC[C@]4(C)\C=C1\2)C(C)C	0V4	(4r,5r,6r,6as,9s,9ae,10ar)-5-hydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-d-glucopyranoside
C[C@@H](O[P](O)(O)=O)C(O)=O	0V5	(2r)-2-(phosphonooxy)propanoic acid
CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C@]3(C)CC(=O)N(C)C(=N)N3	0V6	(2z,6s)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2-imino-3,6-dimethyltetrahydropyrimidin-4(1h)-one
O[S](=O)(=O)CCNCc1cccc(F)c1	0V7	2-[(3-fluorobenzyl)amino]ethanesulfonic acid
O[S](=O)(=O)CCNCc1cccc(Br)c1	0V8	2-[(3-bromobenzyl)amino]ethanesulfonic acid
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC	0V9	(19r,22s)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda~5~-phosphapentacosan-19-yl (9z)-hexadec-9-enoate
COc1ccc(cc1)c2nsc(C)c2C(=O)NC(=N)NCc3cc(Cl)c(N)c(Cl)c3	0VA	n-[n-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
COc1ccc(cc1)c2nsc(C)c2C(=O)NC(=N)NCc3cc(C)c(NC(C)=O)c(Cl)c3	0VB	n-{n-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimidoyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
COCC[C@H]1C[C@@H]1c2cncc(OC[C@@H]3CCN3)c2	0VC	3-[(2s)-azetidin-2-ylmethoxy]-5-[(1s,2r)-2-(2-methoxyethyl)cyclopropyl]pyridine
N[C@@H](Cc1c[nH]cn1)C(=O)Cc2ccc(OCc3ccccc3)cc2	0VD	(3s)-3-amino-1-[4-(benzyloxy)phenyl]-4-(1h-imidazol-4-yl)butan-2-one
CCN(CCO)c1ccc(Nc2ncc(n3ccnc23)c4cccc(O)c4)cc1	0VE	3-[8-({4-[ethyl(2-hydroxyethyl)amino]phenyl}amino)imidazo[1,2-a]pyrazin-5-yl]phenol
COc1ccc(Nc2nc(nc3scnc23)N4CC[C@@H](C4)NC(=O)c5ccc(cc5)C(O)=O)cc1OC	0VF	4-{[(3s)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic acid
C[C@H]1CCCN1c2cccc(Nc3cc(nn4ccnc34)c5ccccc5)n2	0VG	n-{6-[(2s)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine
CCc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1	0VH	6-{[(1r,2s)-2-aminocyclohexyl]amino}-4-[(6-ethylpyridin-2-yl)amino]pyridazine-3-carboxamide
COc1cc(Br)cc(OC)c1c2c(C)nn3c(nc(C)nc23)N(CCCC(F)(F)F)CCCC(F)(F)F	0VI	7-(4-bromanyl-2,6-dimethoxy-phenyl)-4,8-dimethyl-~{n},~{n}-bis[4,4,4-tris(fluoranyl)butyl]-1$l^{4},3,5,9-tetrazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-amine
COc1ccc(CC2=C(O)C(=O)c3ccccc3C2=O)cc1	0VJ	2-hydroxy-3-(4-methoxybenzyl)naphthalene-1,4-dione
CCCc1cc(ccc1c2cc(OCc3ccc(CO)c(CO)c3)ccc2C)C(O)(CC)CC	0VK	3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol
CC(C)(NC(=O)OCc1ccccc1)C2=NC(=C(O)C(=O)N2)C(=O)NCCc3ccncc3	0VL	benzyl {2-[(5s)-5-hydroxy-4-oxo-6-{[2-(pyridin-4-yl)ethyl]carbamoyl}-4,5-dihydropyrimidin-2-yl]propan-2-yl}carbamate
FC(F)(F)c1cccnc1Oc2ccc(Nc3[nH]c4cc(ccc4n3)C#N)cc2	0VM	2-[(4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amino]-1h-benzimidazole-6-carbonitrile
CC(C)(C)c1ccc(Nc2[nH]c3cc(ccc3n2)C#N)cc1	0VN	2-[(4-tert-butylphenyl)amino]-1h-benzimidazole-6-carbonitrile
CC/C(=C/C=C\C(O)(CC)CC)c1cccc(OCc2ccc(CO)c(CO)c2)c1	0VO	(4e,6z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethylnona-4,6-dien-3-ol
CCCc1cc(ccc1c2cc(OCc3ccc(CO)c(CO)c3)ccc2CC)C(O)(CC)CC	0VP	3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-propylbiphenyl-4-yl)pentan-3-ol
CC\C(=C/C=C/C(O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1	0VQ	(3e,5e)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol
O[C@@H](CNc1ccccc1C(O)=O)[C@H](O)[C@H](O)CO[P](O)(O)=O	0VR	1-(o-carboxy-phenylamino)-1-deoxy-d-ribulose-5-phosphate
CC1=C(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)c2ccccc2C1=O	0VS	l-gamma-glutamyl-s-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-l-cysteinylglycine
CC(C)=CCCC(C)=O	0VT	6-methylhept-5-en-2-one
N[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cccc(c3)C(=O)N4CCCCC4)cc1	0VU	4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl}amino)benzenesulfonamide
N[S](=O)(=O)N=C1NCc2ccccc2N1	0VV	n-[(2e)-3,4-dihydroquinazolin-2(1h)-ylidene]sulfuric diamide
N[S](=O)(=O)N=C1NCCCN1	0VW	n-(tetrahydropyrimidin-2(1h)-ylidene)sulfuric diamide
N[S](=O)(=O)N=C1NCCO1	0VX	n-[(2z)-1,3-oxazolidin-2-ylidene]sulfuric diamide
NC(=N[S](N)(=O)=O)N1CCCC1	0VY	n'-sulfamoylpyrrolidine-1-carboximidamide
CCOC(=O)[C@@H]1CSC(N1)=N[S](N)(=O)=O	0VZ	ethyl (2z,4r)-2-(sulfamoylimino)-1,3-thiazolidine-4-carboxylate
CC(C)(O\N=C(C(=O)N[C@H](C=O)[C@@H](CNC(=O)c1onc(c1)C2=CC(=O)C(=CN2O)O)N[S](O)(=O)=O)\c3csc(N)n3)C(O)=O	0W0	(4r,5s,8z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5-formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2,6,9-triazadodec-8-en-12-oic acid
Cn1nc(C)c2cc(sc12)C(O)=O	0W1	1,3-dimethyl-1h-thieno[2,3-c]pyrazole-5-carboxylic acid
C[C@H](NC(=O)NC1C2CC3CC(C2)CC1C3)C(=O)N4CC[C@@H](N4c5ccccc5F)c6ccccc6Cl	0W2	1-{(2s)-1-[(3r)-3-(2-chlorophenyl)-2-(2-fluorophenyl)pyrazolidin-1-yl]-1-oxopropan-2-yl}-3-[(1r,3s,5r,7r)-tricyclo[3.3.1.1~3,7~]dec-2-yl]urea
C[C@H](CCC(O)=O)C[C@H](C)C[C@H](C)C(=O)CC(=O)[C@H](C)C[C@H](C)C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@](C)(O1)[C@H]2CC[C@](C)(O2)[C@@H](C)O	0W3	(4r,6s,8s,12r,14r,16z,18r,19r,20s,21s)-19,21-dihydroxy-22-{(2s,2'r,5s,5's)-5'-[(1r)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid
Clc1ccccc1CNC(=O)c2nccnc2NCc3ccccc3Cl	0W4	~{n}-[(2-chlorophenyl)methyl]-3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide
CC(C)CCCCC/C=C/C=C/C(O)=O	0W5	(2e,4e)-11-methyldodeca-2,4-dienoic acid
C[C@H](N)CCC(O)=O	0W6	(4s)-4-aminopentanoic acid
O=C(CC1=NC(=CC(=O)N1)N2CCOCC2)Nc3ccccc3	0W7	2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]-n-phenylacetamide
CCN1C(=O)Nc2ccccc12	0W8	1-ethyl-1,3-dihydro-2h-benzimidazol-2-one
Oc1ccc(F)cc1Nc2scc(n2)c3ccncc3	0WA	4-fluoro-2-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]amino}phenol
Oc1ccc(F)cc1Nc2scc(n2)c3cccc(c3)C#N	0WB	3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl}benzonitrile
C[C@@](O)(C#Cc1ccc2CCN(c2c1)c3nc(N)ncc3Cl)c4sccn4	0WC	(2r)-4-[1-(2-amino-5-chloropyrimidin-4-yl)-2,3-dihydro-1h-indol-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[P](O)(O)=O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	0WD	[[(2r,3s,4r,5r)-5-(3-aminocarbonyl-4h-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
CN(Cc1oc2ccccc2c1C)C(=O)CCc3cnc4NC(=O)CCc4c3	0WE	n-methyl-n-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide
C[C@@H](N1C[C@H](C1)Oc2ccccc2)C3=Nc4n(ncc4C(=O)N3)C5CCCC5	0WF	1-cyclopentyl-6-[(1r)-1-(3-phenoxyazetidin-1-yl)ethyl]-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
CN1C(=O)N(C)c2nc(N)c(CN)c(c3ccccc3Br)c2C1=O	0WG	7-amino-6-(aminomethyl)-5-(2-bromophenyl)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4(1h,3h)-dione
Cn1cc(c2ccc3N(CCc3c2)C(=O)Cc4cccc(c4)C(F)(F)F)c5c(N)ncnc15	0WH	1-[5-(4-amino-7-methyl-7h-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1h-indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
O[C@H]1CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O	0WK	1,5-anhydro-6-o-phosphono-d-glucitol
C[C@@H](N1C[C@@H](C1)c2ncccn2)C3=Nc4n(ncc4C(=O)N3)C5CCCC5	0WL	1-cyclopentyl-6-{(1r)-1-[3-(pyrimidin-2-yl)azetidin-1-yl]ethyl}-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]4CCOC4	0WM	(2e)-n-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3s)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
CN(C)CCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]4CCOC4	0WN	n-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3s)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide
Cc1onc(c2ccccc2)c1C(=O)N[C@@H]([C@@H]3N[C@@H](C(O)=O)C(C)(C)S3)C(O)=O	0WO	(2r,4s)-2-[(r)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carbo xylic acid
COc1[nH]nc2ncc(NC(=O)c3c(F)ccc(NC(=O)c4cccc(c4)C(C)(C)C#N)c3F)cc12	0WP	3-{[3-(2-cyanopropan-2-yl)benzoyl]amino}-2,6-difluoro-n-(3-methoxy-2h-pyrazolo[3,4-b]pyridin-5-yl)benzamide
C[C@@H](\C=N/O)c1cccc(Br)c1	0WQ	z-2-(3-bromophenyl) propanal oxime
CN(C)c1nc2ccccc2n1c3nc(N4CCOCC4)c5nc(CN6CCC(CC6)C(C)(C)O)n(C)c5n3	0WR	2-[1-({2-[2-(dimethylamino)-1h-benzimidazol-1-yl]-9-methyl-6-(morpholin-4-yl)-9h-purin-8-yl}methyl)piperidin-4-yl]propan-2-ol
OC(=O)c1ccnc(c1)c2cc[nH]n2	0WS	2-(1h-pyrazol-3-yl)pyridine-4-carboxylic acid
CCc1[nH]c2nc(Oc3cncnc3)nc(N4C[C@H]5[C@H](N)[C@H]5C4)c2c1Cl	0WT	(1r,5s,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-yloxy)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
CC(=C)[C@H]1CC=C(C)C(=O)C1	0WU	(5s)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
CC(=C)c1ccc(C)c(O)c1	0WV	2-methyl-5-(prop-1-en-2-yl)phenol
O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCc5sccc5)nc4cc12	0WW	4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(thiophen-2-ylmethyl)amino]-3,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCN5CCOCC5)nc4cc12	0WX	4-{2-[(cyclohexylmethyl)amino]ethyl}-2-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
NC1=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCc5ccccc5)nc4cc2C(=O)N1	0WY	6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
N[C@@H](Cc1ccc(O)c(c1)n2cccn2)C(O)=O	0WZ	3-(1h-pyrazol-1-yl)-l-tyrosine
COc1ccc(cc1OC)N(CC(=O)NC(C(C)C)C(C)C)[S](=O)(=O)c2ccc(C)cc2	0X0	2-[(3,4-dimethoxyphenyl)-(4-methylphenyl)sulfonyl-amino]-n-(2,4-dimethylpentan-3-yl)ethanamide
Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cc(Oc4ccccc4)ccc3N5C(=O)NN=C25)c1O	0X1	(5-hydroxy-6-methyl-4-{[(1-oxo-7-phenoxy-1,2-dihydro[1,2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate
Clc1cccc(Cl)c1C(=O)NC2=CC(=O)N=CC2	0X2	2,6-dichloro-n-(2-oxo-2,5-dihydropyridin-4-yl)benzamide
[O-][N+](=O)c1c(Nc2cc(F)cc(Cl)c2)ccc3nonc13	0X3	n-(3-chloro-5-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
Clc1cccc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)c2	0X5	2,6-dichloro-n-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide
Clc1cc(cc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)c2)C#N	0X6	2,6-dichloro-4-cyano-n-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide
Cc1ccccc1CNc2nccnc2C(N)=O	0X7	3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide
COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OC\C=C\C(O)=O)c3C(=O)c2c1CC=C(C)C	0X8	(~{e})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
NC(=N)NCCC[C@H](N[S](N)(=O)=O)C(O)=O	0X9	n~2~-sulfamoyl-l-arginine
Cc1cc2cc(c1)C(=O)N[C@@H](COC/C=C/CCCC2=O)[C@H](O)CNC(C)(C)c3oc(cn3)C(C)(C)C	0XA	(4s,8e)-4-[(1r)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione
[O-][N+](=O)c1c(Nc2cccc(F)c2)ccc3nonc13	0XB	n-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
NCCCCC(=N)C(O)=O	0XC	(2e)-6-amino-2-iminohexanoic acid
CSCCC(=N)C(O)=O	0XD	(2e)-2-imino-4-(methylsulfanyl)butanoic acid
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2cc3OC(=CC(=O)c3c(O)c2O)c4ccccc4	0XE	5,6-dihydroxy-4-oxo-2-phenyl-4h-chromen-7-yl beta-d-glucopyranosiduronic acid
Cc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1C	0XF	6-{[(1r,2s)-2-aminocyclohexyl]amino}-4-[(5,6-dimethylpyridin-2-yl)amino]pyridazine-3-carboxamide
COc1nc(Nc2ccc(cc2)C(=O)N(C)C)ncc1c3scc(c3)C(O)=O	0XG	5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyrimidin-5-yl)thiophene-3-carboxylic acid
F[C@@H]1C[C@@H]1C(=O)Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2	0XH	2,6-dichloro-n-[2-({[(1r,2r)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide
C\C(=C/CO[P](O)(O)=O)c1ccccc1	0XI	(2e)-3-phenylbut-2-en-1-yl dihydrogen phosphate
CCC#CCO[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]4(C)C=CC(=O)C=C14	0XJ	(6alpha,8alpha)-6-(pent-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione
CCC(N)(CC)C(O)=O	0XL	2-amino-2-ethylbutanoic acid
NC(c1ccccc1)c2ccccc2	0XM	1,1-diphenylmethanamine
NC(c1ccc(F)cc1)c2ccc(F)cc2	0XN	1,1-bis(4-fluorophenyl)methanamine
C[C@@](N)(CCCCN)C(O)=O	0XO	2-methyl-d-lysine
F[C@@H]1C[C@@H]1C(=O)Nc2cc(NC(=O)c3c(Cl)cc(cc3Cl)C#N)ccn2	0XP	2,6-dichloro-4-cyano-n-[2-({[(1r,2r)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide
C[C@@](N)(CCCCCCN)C(O)=O	0XQ	(2r)-2,8-diamino-2-methyloctanoic acid
CCOC(=O)/C=C/c1ccc(O)c(O)c1	0XR	ethyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
NC(=O)c1cc2cc(Br)c(nc2nc1N)C(F)(F)F	0XS	2-amino-6-bromo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide
COc1nc2nc(N)nc(N)c2nc1C	0XT	7-methoxy-6-methylpteridine-2,4-diamine
N[C@@H](CC[C@H](N)C(O)=O)\C=C1\O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	0XU	(2s,5s,6e)-2,5-diamino-6-[(3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxydihydrofuran-2(3h)-ylidene]hexanoic acid
Cc1oc2ccccc2c1C(=O)c3cc(C)c(O)c(C)c3	0XV	(4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3-yl)methanone
C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O	0XW	(2s,4r)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate
CC(C)ON([C@@H](CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCC[C@@H](N(OC(C)C)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)C(=O)NO)[S](=O)(=O)c4ccc(cc4)c5ccccc5	0XX	n-(4-{[(3r)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)-n'-(4-{[(3s)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide
CC(=O)N[C@H]1[C@@H](O)O[C@](F)(CO)[C@@H](O)[C@@H]1O	0XY	5-fluoro-n-acetyl-alpha-d-glucosamine
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)N[C@@H](CCO)c4ccc(Cl)cc4	0XZ	4-amino-n-[(1s)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
N[C@@H](CCNC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O	0Y0	5'-{[(3s)-3-amino-3-carboxypropyl]amino}-5'-deoxyadenosine
N[C@@H](CCN(CCc1c[nH]c2ccccc12)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O	0Y1	5'-{[(3s)-3-amino-3-carboxypropyl][2-(1h-indol-3-yl)ethyl]amino}-5'-deoxyadenosine
N[C@@H](CCN(CCc1csc2ccccc12)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O	0Y2	5'-{[(3s)-3-amino-3-carboxypropyl][2-(1-benzothiophen-3-yl)ethyl]amino}-5'-deoxyadenosine
CC(C)ON([C@H](CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCC[C@@H](N(OC(C)C)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)C(=O)NO)[S](=O)(=O)c4ccc(cc4)c5ccccc5	0Y3	n,n'-bis(4-{[(3r)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide
Cn1cnc(Nc2cc(Nc3ccc(C)c(NC(C)=O)c3)nc4n2ncc4C#N)c1	0Y4	n-[5-({3-cyano-7-[(1-methyl-1h-imidazol-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl}amino)-2-methylphenyl]acetamide
CC1=CN([C@H]2CCCN(C2)Cc3ccc(C(O)=O)c(Oc4cccc(c4)C(F)(F)F)c3)C(=O)NC1=O	0Y5	4-{[(3s)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)piperidin-1-yl]methyl}-2-[3-(trifluoromethyl)phenoxy]benzoic acid
CC[C@@H](CO)N1[C@@H]([C@H](C[C@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3	0Y7	{(3r,5r,6s)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2s)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl}acetic acid
OC(=O)[C@@H]1C[C@H](CN1)Oc2nccc3ccc(Br)cc23	0Y8	(4r)-4-[(7-bromoisoquinolin-1-yl)oxy]-l-proline
N[C@@]1(C[C@H]1C=C)C(O)=O	0Y9	(1r,2s)-1-amino-2-ethenylcyclopropanecarboxylic acid
N[S](=O)(=O)C1CC1	0YA	cyclopropanesulfonamide
CC1=CN([C@H]2CCCN(C2)[C@H](CC(C)(C)C)c3ccc(C(O)=O)c(Oc4cccc(Br)c4)c3)C(=O)NC1=O	0YB	2-(3-bromophenoxy)-4-{(1r)-3,3-dimethyl-1-[(3s)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)piperidin-1-yl]butyl}benzoic acid
NCc1cccnc1	0YC	1-(pyridin-3-yl)methanamine
OC(=O)CCc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3	0YD	3-[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]propanoic acid
OC(=O)CCc1onc(c1)c2ccccc2	0YE	3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid
OC(=O)CCc1ccc(cc1)c2ccccc2	0YF	3-(biphenyl-4-yl)propanoic acid
NC(=C\c1ccc(O)cc1)/C(=O)NCC(O)=O	0YG	n-[(2z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoyl]glycine
COc1ccc(c(C)c1)c2cc([nH]n2)NC(=O)Nc3cc(nn3c4ccc(C)cc4)C(C)(C)C	0YH	1-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]-3-[3-(4-methoxy-2-methylphenyl)-1h-pyrazol-5-yl]urea
NC(=O)c1nccnc1NCc2ccccc2Cl	0YI	3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide
CC(C)NC(=O)c1[nH]c2c(NC(=O)Nc3cc(nn3c4ccc(C)cc4)C(C)(C)C)cccc2c1	0YJ	7-({[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]carbamoyl}amino)-n-(propan-2-yl)-1h-indole-2-carboxamide
CC1=CN2CC[S](=O)(=O)N=C2C(=N1)c3ccc(OC4CCCCC4)cc3	0YK	7-(4-cyclohexyloxyphenyl)-9-methyl-4$l^{6}-thia-1$l^{4},5,8-triazabicyclo[4.4.0]deca-1(10),6,8-triene 4,4-dioxide
OC(=O)[C@H](Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3)C[P](O)(=O)c4ccc(Br)cc4	0YL	(2s)-3-[(s)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoic acid
Cc1ncc(Cc2csc(CCO)c2C)c(N)n1	0YN	2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl}ethanol
COc1cnc(nc1c2[nH]c3CCNC(=O)c3c2)c4cnc5ccccc5c4	0YO	2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4h-pyrrolo[3,2-c]pyridin-4-one
COc1ccccc1\C(Br)=C(\NC(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)N3CCCCC3	0YP	n-[(1e)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide
O[C@@H]1[C@H](O)[C@H](O[C@H]1N2C=CC(=O)NC2=O)C(=O)NCCNC(=O)CN(CC(O)=O)CC(O)=O	0YQ	2,2'-[(2-{[2-({[(2s,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic acid (non-preferred name)
OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)NO	0YR	(2r,3r,4r)-n,2,3,4,5-pentakis(oxidanyl)pentanamide
N[C@H]([C@H](O)[C@]1(CC[C@H](C[C@H](NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(O)=O)N1)C(O)=O)C(O)=O	0YS	(5r)-2-[(1s,2r)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2s)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-l-proline
CC(=O)N[C@H]1[C@H](O)S[C@H](CO)[C@@H](O)[C@@H]1O	0YT	2-acetamido-2-deoxy-5-thio-beta-d-glucopyranose
[O-][N+](=O)c1cc(ccc1C(=O)Nc2ccc(cc2)c3[nH]ccn3)C(=O)Nc4ccc(cc4)C5=NCCN5	0YU	n~4~-[4-(4,5-dihydro-1h-imidazol-2-yl)phenyl]-n~1~-[4-(1h-imidazol-2-yl)phenyl]-2-nitrobenzene-1,4-dicarboxamide
NCCc1cc(Br)cc(c1)C#Cc2cccc(c2)C#Cc3cc(Br)cc(CCN)c3	0YV	2,2'-{benzene-1,3-diylbis[ethyne-2,1-diyl(5-bromobenzene-3,1-diyl)]}diethanamine
CCCCCCCCCCOc1cccc(c1)C(=O)Nc2ccc(cc2C(O)=O)[N+]([O-])=O	0YW	2-{[3-(decyloxy)benzoyl]amino}-5-nitrobenzoic acid
CCCCCCCCOc1cccc(COc2ccc(Br)cc2[P](O)(O)=O)c1	0YX	(5-bromo-2-{[3-(octyloxy)benzyl]oxy}phenyl)phosphonic acid
CCCCCCCCOc1ccc(cc1)C(=O)\C=C(O)\C(O)=O	0YY	(2z)-2-hydroxy-4-[4-(octyloxy)phenyl]-4-oxobut-2-enoic acid
CCCCCCCCCCOc1cccc(c1)C(=O)\C=C(O)\C(O)=O	0YZ	(2z)-4-[3-(decyloxy)phenyl]-2-hydroxy-4-oxobut-2-enoic acid
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)Nc2ccc(cc2)C(F)(F)F	0Z0	n-(trifluoroacetyl)-l-phenylalanyl-n-[4-(trifluoromethyl)phenyl]-l-alaninamide
CC(C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1	0Z1	6-ammonio-n-(trifluoroacetyl)-l-norleucyl-n-[4-(1-methylethyl)phenyl]-l-prolinamide
CC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](C)C(=O)Nc1ccc(cc1)C(F)(F)F	0Z2	n-(trifluoroacetyl)-l-leucyl-n-[4-(trifluoromethyl)phenyl]-l-alaninamide
CC(C)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1	0Z3	6-ammonio-n-(trifluoroacetyl)-l-norleucyl-n-[4-(1-methylethyl)phenyl]-l-phenylalaninamide
CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(cc1)C(C)C	0Z4	6-ammonio-n-(trifluoroacetyl)-l-norleucyl-n-[4-(1-methylethyl)phenyl]-l-leucinamide
N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl	0Z6	d-phenylalanyl-n-[(2s,3s)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-l-phenylalaninamide
CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl	0Z7	n-acetyl-d-phenylalanyl-n-[(2s,3s)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-l-phenylalaninamide
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NO	0Z9	n-[(benzyloxy)carbonyl]-l-leucyl-n-hydroxy-l-alaninamide
CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)ON4	0ZA	3-{(1s)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2h)-one
CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](CC(O)=O)C(=O)NCc1ccccc1	0ZB	n-benzyl-n~2~-[(2r)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-l-alpha-asparagine
CC(C)C[C@H](NC(=O)c1occc1)C(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(O)=O	0ZC	(3r)-2-[n-(furan-2-ylcarbonyl)-l-leucyl]-2,3,4,9-tetrahydro-1h-beta-carboline-3-carboxylic acid
CC(C)[C@@H](N(CCNC(=O)c1cccc(c1)C(=O)NCCN([C@H](C(C)C)C(O)=O)[S](=O)(=O)c2ccc(cc2)c3ccccc3)[S](=O)(=O)c4ccc(cc4)c5ccccc5)C(O)=O	0ZD	n,n'-bis(2-[(biphenyl-4ylsulfonyl)[(2r)-1-hydroxy-3-methyl-1-oxobutan-2-yl]-amino]ethyl)benzene-1,3-dicarboxamide
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)c4sc5ccccc5n4	0ZE	[[[(4s,5s)-4-[[(3s,6s,8ar)-6-azanyl-5-oxo-6-(phenylmethyl)-1,2,3,7,8,8a-hexahydroindolizin-3-yl]carbonylamino]-5-(1,3-b enzothiazol-2-yl)-5-hydroxy-pentyl]amino]-azanyl-methylidene]azanium
Cc1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2cccc(c2)C(N)=N)C(=O)N3CCCCC3	0ZG	3-[(2s)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
CC[C@@H]1CCN(CC1)C(=O)[C@H](CCCNC(N)=[NH2+])N[S](=O)(=O)c2cccc3c(cccc23)N(C)C	0ZI	amino{[(4s)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)CS)[C@H](O)CCl	0ZJ	n-(sulfanylacetyl)-d-phenylalanyl-n-[(2s,3s)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-l-prolinamide
CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	0ZL	n-(ethoxycarbonyl)-l-leucyl-n-[(1r,2s,3s)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-l-leucinamide
CC(C)C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O	0ZN	n-[(1r)-1-carboxy-3-phenylpropyl]-l-leucyl-l-tryptophan
C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CCl	0ZO	n-(3-carboxypropanoyl)-l-alanyl-l-alanyl-n-[(2s,3s)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-l-prolinamide
CC[C@H](C)CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)C(Cc3cccc4ccccc34)Cc5cccc6ccccc56	0ZP	n-[(1r,2r,4r)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4-{[(2r)-2-methylbutyl]carbamoyl}heptyl]-3-(1h-imidazol-3-ium-4-y l)-n~2~-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]-l-alaninamide
CC(C)(C)OC(=O)N[C@H](CCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)Cc3ccccc3	0ZQ	n-{(3s)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-l-phenylalanyl-l-alpha-glutamyl-l-phenylalaninamide
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O	0ZR	n-{(2r,3s)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-l-phenylalanyl-l-glutaminyl-l-phenylalaninamide
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O	0ZS	n-{(2r,3s)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-l-phenylalanyl-l-alpha-glutamyl-l-phenylalaninamide
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O	0ZT	n-{(2s,3s)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-l-phenylalanyl-l-alpha-glutamyl-l-phenylalaninamide
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCC[NH3+])B(O)OCCCO	0ZW	n-(tert-butoxycarbonyl)-l-alanyl-n-{(1s)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-l-valinamide
CCOB(OCC)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C	0ZX	n-(tert-butoxycarbonyl)-l-alanyl-n-[(1s)-5-amino-1-(diethoxyboranyl)pentyl]-l-valinamide
COB(O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C	0ZY	n-(tert-butoxycarbonyl)-l-alanyl-n-{(1r)-5-ammonio-1-[hydroxy(methoxy)boranyl]pentyl}-l-valinamide
COc1ccc(Br)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)[C@H](O)CSCc2ccccc2	0ZZ	5-s-benzyl-3-({n-[(5-bromo-2-methoxyphenyl)acetyl]-l-valyl}amino)-2,3-dideoxy-5-thio-d-erythro-pentonic acid
OC(=C\C(=O)c1c[nH]c2ccc(Cl)cc12)/c3n[nH]nn3	100	1-(5-chloroindol-3-yl)-3-hydroxy-3-(2h-tetrazol-5-yl)-propenone
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O[P](O)(O)=O)[C@@H](CO)O3	101	2'-deoxy-adenosine 3'-monophosphate
NC1=Nc2n(cnc2C(=O)N1)C3OC(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)C(O)C3O	102	gamma-deoxy-gamma-sulfo-guanosine-5'-triphosphate
C[C@H]1O[C@H](C[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	103	2',5'-dideoxy-adenosine 3'-monophosphate
NCCNCCNCCN	104	n,n'-bis(2-aminoethyl)-1,2-ethanediamine
Cc1onc(c2ccccc2Cl)c1C(=O)NCB(O)O	105	n-[5-methyl-3-o-tolyl-isoxazole-4-carboxylic acid amide] boronic acid
N[S](=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(Br)cc23)cc1	106	4-[(2z)-2-(5-bromo-2-oxo-1,2-dihydro-3h-indol-3-ylidene)hydrazinyl]benzene-1-sulfonamide
O=C1N=C2C=Cc3ncsc3C2=C1CNc4ccc(cc4)[S](=O)(=O)Nc5ccccn5	107	4-[(7-oxo-7h-thiazolo[5,4-e]indol-8-ylmethyl)-amino]-n-pyridin-2-yl-benzenesulfonamide
C[C@H](NCc1cc(ccc1O)C(N)=N)C(O)=O	108	2-(5-carbamimidoyl-2-hydroxy-benzylamino)-propionic acid
C[C@H](NCc1ccc(cc1O)C(N)=N)C(O)=O	109	2-(4-carbamimidoyl-2-hydroxy-benzylamino)-propionic acid
CCCCCCCCCC[N+](C)(C)CCCCCCCCCC	10A	didecyl-dimethyl-ammonium
CC(C)ON(CC(=O)NO)[S](=O)(=O)c1ccc(cc1)c2ccccc2	10B	n-2-(biphenyl-4-ylsulfonyl)-n-2-(isopropyloxy)-acetohydroxamic acid
NC1=NC(=O)N(C=C1)[C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O)CO[P](O)(O)=O	10C	4-amino-1-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-l-lyxofuranosyl}pyrimidin-2(1h)-one
C\C(CF)=C/CO[P](O)(=O)O[P](O)(O)=O	10D	(2e)-4-fluoro-3-methylbut-2-en-1-yl trihydrogen diphosphate
C\C(CN)=C/CO[P](O)(=O)O[P](O)(O)=O	10E	(2e)-4-amino-3-methylbut-2-en-1-yl trihydrogen diphosphate
N[C@H]1N[C@@H](O)[C@@H]2N[C@@H](CN[C@H]2N1)CN(C=O)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O	10F	n-({4-[{[(2r,4s,4ar,6s,8as)-2-amino-4-hydroxydecahydropteridin-6-yl]methyl}(formyl)amino]phenyl}carbonyl)-d-glutamic acid
C\C(CS)=C/CO[P](O)(=O)O[P](O)(O)=O	10G	(2e)-3-methyl-4-sulfanylbut-2-en-1-yl trihydrogen diphosphate
C[C@@H]1CCCCN1[S](=O)(=O)c2ccc(cc2)N3C=CCC3=O	10H	1-(4-{[(2r)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2h-pyrrol-2-one
CCCNC(=N)NC(=O)Nc1c(CC)cccc1CC	10I	n-(2,6-diethylphenyl)-n'-(n-propylcarbamimidoyl)urea
CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)C(=O)c3ccccc3)c4scc(c4)c5cccc(c5)C#N	10J	3-{5-[(2e,4ar,7ar)-6-benzoyl-2-imino-3-methyl-4-oxooctahydro-7ah-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
O=C(Cc1ccc(cc1)c2sccc2)Nc3[nH]nc(c3)C4CC4	10K	n-(3-cyclopropyl-1h-pyrazol-5-yl)-2-[4-(thiophen-2-yl)phenyl]acetamide
Nc1cccc2cn[nH]c12	10L	1h-indazol-7-amine
CCCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	10M	decyl 4-o-alpha-d-glucopyranosyl-1-thio-beta-d-glucopyranoside
CN(c1ncccc1CNc2c(cnc3[nH]c(cc23)c4ccccc4)C#N)[S](C)(=O)=O	10N	n-(3-{[(5-cyano-2-phenyl-1h-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-n-methylmethanesulfonamide
COc1cccc(n1)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4scc(c4)c5cccc(c5)C#N	10O	3-{5-[(2e,4ar,7ar)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7ah-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
C[n+]1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3)c1	10P	d-phenylalanyl-n-[(1-methylpyridinium-3-yl)methyl]-l-prolinamide
CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ncccc3C#N)c4scc(c4)c5cccc(c5)C#N	10Q	2-{(2e,4ar,7ar)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6h-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile
CCC(O)(CC)CCCC[C]1234[BH]567[BH]189[BH]2%10%11[BH]3%12%13[BH]45%14[BH]6%15%16[BH]78%17[BH]9%10%18[BH]%11%12%19[BH]%13%14%15[C]%16%17%18%19CCOC[C@H](O)CCO	10R	1-(2-[(r)-2,4-dihydroxybutoxy]ethyl)-12-(5-ethyl-5-hydroxyheptyl)-1,12-dicarba-closo-dodecaborane
CCC(O)(CC)CCCC[C]1234[BH]567[BH]189[BH]2%10%11[BH]3%12%13[BH]45%14[BH]6%15%16[BH]78%17[BH]9%10%18[BH]%11%12%19[BH]%13%14%15[C]%16%17%18%19CCOC[C@@H](O)CCO	10S	1-(2-[(s)-2,4-dihydroxybutoxy]ethyl)-12-(5-ethyl-5-hydroxyheptyl)-1,12-dicarba-closo-dodecaborane
CC(C)Cc1nc(C)c(C(O)=O)c(c2ccc(C)cc2)c1CN	10T	5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxic acid
NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCC3)cc1	10U	(s)-n-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide
COc1cccnc1N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4scc(c4)c5cccc(c5)C#N	10V	3-{5-[(2e,4ar,7ar)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7ah-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ccccc3)c4sc(cc4)c5ccc(F)c(c5)C#N	10W	2-fluoro-5-{5-[(2e,4ar,7ar)-2-imino-3-methyl-4-oxo-6-phenyloctahydro-7ah-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl}benzonitrile
CC\C=C/C[C@@H]1O[C@H]1C\C=C/CCCCCCCC(O)=O	10X	(9z)-11-{(2s,3s)-3-[(2z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid
CC\C=C/C[C@@H]1O[C@@H]1C\C=C/CCCCCCCC(O)=O	10Y	(9z)-11-{(2r,3s)-3-[(2z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid
COCCNCc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1	10Z	n-(4-{[(2-methoxyethyl)amino]methyl}phenyl)-6-(pyridin-4-yl)quinazolin-2-amine
CCCCOC(=O)[C@@H](O)[C@@H](NC(=O)c1ccc2CN(CC(=O)n12)[S](=O)(=O)Cc3ccccc3)[C@H]4CC[C@H](N)CC4	110	3-(4-amino-cyclohexyl)-2-hydroxy-3-[(4-oxo-2-phenylmethanesulfonyl-1,2,3,4-tetrahydro-pyrrolo[1,2-a]pyrazine-6-carbonyl)-amino]-propionic acid butyl ester
CCCCOc1ccc(cc1)[S](=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N[S](C)(=O)=O	111	(1n)-4-n-butoxyphenylsulfonyl-(2r)-n-hydroxycarboxamido-(4s)-methanesulfonylamino-pyrrolidine
NC(=O)CS[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	112	thiophosphoric acid o-((adenosyl-phospho)phospho)-s-acetamidyl-diester
CO[C@@H]1O[C@@H](C)CC2=C1C(=O)c3c(O2)cc(O)c(O)c3C(O)=O	113	7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-4,10-dihydro-1h,3h-pyrano[4,3-b]chromene-9-carboxylic acid
CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12	114	(3r,5r)-3,5-dihydroxy-7-[(1s,2s,8s,8ar)-2-methyl-8-{[(2s)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]h eptanoic acid
CC(C)n1c2ccccc2c(c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(O)=O	115	(3r,5s,6e)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1h-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
COCc1c(nc(C(C)C)c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c1c2ccc(F)cc2)C(C)C	116	7-[4-(4-fluoro-phenyl)-5-hydroxymethyl-2,6-diisopropyl-pyridin-3-yl]-3,5-dihydroxy-heptanoic acid
CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccccc4	117	7-[2-(4-fluoro-phenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoyl-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid
c1ccc(cc1)[Sb+](c2ccccc2)(c3ccccc3)c4ccccc4	118	tetraphenylantimonium ion
c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4	119	tetraphenylphosphonium ion
CCCCCCCCCCC(O)=O	11A	undecanoic acid
CCCCC[C@H](NC(=O)OCc1ccccc1)[P@@](O)(=O)O[C@H](C(O)=O)c2cccc(NC(N)=N)c2	11B	(5r,6s,8s)-8-(3-{[amino(imino)methyl]amino}phenyl)-6-hydroxy-3-oxo-5-pentyl-1-phenyl-2,7-dioxa-4-aza-6-phosphanonan-9-oic acid 6-oxide
N[C@H](CCCC(O)=O)C(O)=O	11C	(2r)-2-aminohexanedioic acid
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCCCC(O)=O	11D	11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)undecanoic acid
Nc1sc2cc(ccc2n1)C(=O)NCC(O)=O	11E	n-[(2-amino-1,3-benzothiazol-6-yl)carbonyl]glycine
COc1cc(ccc1c2ccccc2)[C@H](C)C#Cc3c(C)nc(N)nc3N	11F	5-[(3s)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
CC[C@H]1N(C2CCCC2)c3ncncc3N(C)C1=O	11G	(7r)-8-cyclopentyl-7-ethyl-5-methyl-7,8-dihydropteridin-6(5h)-one
O[S](=O)(=O)c1ccc2C(=O)c3cc(ccc3C(=O)c2c1)[S](O)(=O)=O	11H	9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid
COC(=O)\C(O)=C\C(=O)C1(CCN(CC1)Cc2ccccc2C)Cc3ccc(Cl)cc3	11I	methyl (z)-4-(4-(4-chlorobenzyl)-1-(2-methylbenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
Ic1ccccc1C(=O)Nc2cccc(c2)c3ccccc3	11J	n-biphenyl-3-yl-2-iodobenzamide
O=C(Cc1ccc(OCCN2CCCC2)cc1)Nc3cc([nH]n3)C4CC4	11K	n-(3-cyclopropyl-1h-pyrazol-5-yl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide
CSc1sc(C(=O)N2CCC3(CC2)COc4ccc(CN)cc34)c5ccccc15	11M	1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine
NCc1ccc2OCC3(CCN(CC3)C(=O)/C=C/c4ccccc4)c2c1	11N	1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine
CCCCC[C@H]1O[C@@H]1[C@@H](O)\C=C/CCCCCCCC(O)=O	11O	(trans-12,13-epoxy)-11-hydroxy-9(z)-octadecenoic acid
OC([C@@H]1CCc2ccncc12)([P](O)(O)=O)[P](O)(O)=O	11P	[(7r)-6,7-dihydro-5h-cyclopenta[c]pyridin-7-yl(hydroxy)methylene]bis(phosphonic acid)
OC(=O)[C@@H]1CCCN1CC2CCCCC2	11Q	1-(cyclohexylmethyl)-l-proline
CN(C)c1cccc(OCCCCCCCCCCCC2=CCN3C4=C5N(C=CC=C5C=C[C@@H]24)[Ru]367(N8CCCC[C@H]8[C@@H]9CCCCN69)N%10CCCC[C@H]%10[C@@H]%11C=CCCN7%11)c1	11R	ruthenium wire, 11 carbon linker
Clc1ccc2[nH]ccc2c1	11S	5-chloro-1h-indole
NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCC3)cc1	11U	(s)-n-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide
Cl[C@@H](Cn1ncc2c(Nc3ccccc3)nc(SCCN4CCOCC4)nc12)c5ccccc5	11V	1-[(2r)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-n-phenyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine
N[C@@H](C[C@@H](C\C=C\c1ccc(cc1)N=Nc2ccccc2)C(O)=O)C(O)=O	11W	(4r)-4-[(2e)-3-{4-[(e)-phenyldiazenyl]phenyl}prop-2-en-1-yl]-l-glutamic acid
C(Nc1ccccc1)c2cccnc2	11X	n-(pyridin-3-ylmethyl)aniline
OC(=O)c1cc(ccc1Cl)N2[C@@H](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4ccccc4	11Y	5-[(2r)-3-benzoyl-2-(4-bromothiophen-2-yl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-2-chlorobenzoic acid
OC(=O)CCCCCCCCCCC1CCCCC1	11Z	11-cyclohexylundecanoic acid
NC(=[NH2+])c1ccc2[nH]c(nc2c1)C3=CC=CNC3=O	120	2-(2-oxo-1,2-dihydro-pyridin-3-yl)-1h-benzoimidazole-5-carboxamidine
NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ncccc3O	121	2-(3-hydroxy-pyridin-2-yl)-1h-benzoimidazole-5-carboxamidine
NC(=[NH2+])c1ccc2nc([nH]c2c1)c3ccccc3O	122	2-(2-hydroxy-phenyl)-3h-benzoimidazole-5-carboxamidine
COc1ccc(O)c(c1)c2[nH]c3ccc(cc3n2)C(N)=[NH2+]	123	2-(2-hydroxy-5-methoxy-phenyl)-1h-benzoimidazole-5-carboxamidine
NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3ccccc3O	124	2-(2-hydroxy-phenyl)-1h-indole-5-carboxamidine
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCCF)C(=O)NC1=O	125	2'-o-fluoroethyl-5-methyl-uridine-5'-monophosphate
COCCOCCOCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O	126	2'-o-methyl-[tri(oxyethyl)]-5-methyl-uridine-5'-monophosphate
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCCON)C(=O)NC1=O	127	2'-o-aminooxy-ethyl-5-methyl-uridine-5'-monophosphate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@H]4O[C]5(O[C@@H]34)C(=C[C](C=C5[N+]([O-])=O)=[N+]([O-])[O-])[N+]([O-])=O	128	spiro(2,4,6-trinitrobenzene[1,2a]-2o',3o'-methylene-adenine-triphosphate
ON(CC[P](O)(O)=O)C=O	129	[2(formyl-hydroxy-amino)-ethyl]-phosphonic acid
CSc1nc(NC(=O)N[C@@H]([C@@H](C)O)C(O)=O)c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1	12A	2-methylthio-n6-(aminocarbonyl-l-threonyl)-adenosine-5'-monophosphate
O=C1Nc2cccc3cccc1c23	12B	benzo[cd]indol-2(1h)-one
Clc1ccc2NC(=O)C(=C(N[C@@H]3CN4CCC3CC4)c2c1)c5[nH]c6ccccc6n5	12C	4-[(3s)-1-azabicyclo[2.2.2]oct-3-ylamino]-3-(1h-benzimidazol-2-yl)-6-chloroquinolin-2(1h)-one
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@H]4O[C@@]5(O[C@@H]34)[C@@H](C=C(C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O	12D	2',3'-o-[(1r,6r)-2,4,6-trinitrocyclohexa-2,4-diene-1,1-diyl]adenosine 5'-(trihydrogen diphosphate)
OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccncc2)[C@H](O)[C@@H](O)[C@@H]1O	12E	n-{[(2e)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-beta-d-glucopyranosylamine
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C@]67[C@H](C[C@@H](O)N7c2cc1C)c8cccc(F)c8OCc9ccccc9	12F	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4s)-5-[(1r,3r,3as)-3-[2-(benzyloxy)-3-fluorophenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1h-benzo[g]pyrrolo[2,1-e]pteridin-8(4h)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
OC(=O)Cc1ccc(cc1)N2[C@@H](c3ccccc3Cl)C(=C(O)C2=O)C(=O)c4ccccc4Cl	12G	{4-[(2r)-3-(2-chlorobenzoyl)-2-(2-chlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]phenyl}acetic acid
OCCCCCCCCCCCC(O)=O	12H	12-hydroxydodecanoic acid
CN1CCN(CC1)c2ncnc3ccccc23	12I	4-(4-methylpiperazin-1-yl)quinazoline
CC(C)Oc1cccc(NC(=O)c2ccccc2I)c1	12J	2-iodo-n-[3-(1-methylethoxy)phenyl]benzamide
CC1(CCCCC1)NC(O)=O	12K	(1-methylcyclohexyl)carbamic acid
CC1(C)[C@H]2CN[C@@H]([C@@H]12)C(O)=O	12L	(1r,2s,5s)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CCc1ccccc1CO	12M	(2-ethylphenyl)methanol
N[C@@H](CC1CCC1)[C@@H](O)C(O)=O	12N	(2r,3s)-3-amino-4-cyclobutyl-2-hydroxybutanoic acid
OC(=O)[C@@H]1CCCC[C@H]1C(=O)N2CCc3ccccc3[C@H]2CN4C(=O)c5ccccc5C4=O	12O	(1r,2r)-2-{[(1s)-1-[(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1h)-yl]carbonyl}cyclohexanecarboxylic acid
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	12P	dodecaethylene glycol
CN1C(=O)C=Cc2ccccc12	12Q	1-methylquinolin-2(1h)-one
N(Nc1ncnc2[nH]ncc12)c3ccccc3	12R	4-(2-phenylhydrazinyl)-1h-pyrazolo[3,4-d]pyrimidine
Cc1cc(N)nc(CCc2cc(CCCN)cc(CCc3cc(C)cc(N)n3)c2)c1	12S	6,6'-{[5-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
Nc1cc(ccc1C(O)=O)C(O)=O	12T	2-aminobenzene-1,4-dicarboxylic acid
NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCCC3)cc1	12U	n-cycloheptylglycyl-n-(4-carbamimidoylbenzyl)-l-prolinamide
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)S[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	12V	(2s,3r,4r,5s,6r)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2h-thiopyran-2-yl [(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
OC(=O)OC1CCCC1	12W	cyclopentyl hydrogen carbonate
COc1ccc2c(O[C@H]3CN[C@@H](C3)C(O)=O)cc(nc2c1Br)c4csc(NC(=O)C(C)C)n4	12X	(4r)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-l-proline
COc1ccc2c(O[C@H]3CN[C@@H](C3)C(O)=O)cc(nc2c1)c4csc(NC(=O)C(C)C)n4	12Y	(4r)-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-l-proline
Nc1nc(NC2CCCCC2)sc1C(=O)c3cccnc3	12Z	[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
NC(=N)c1ccc2[nH]c(nc2c1)c3cccc(c3O)c4ccccc4	130	2-(2-hydroxy-biphenyl)-1h-benzoimidazole-5-carboxamidine
NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)c3cccc(c3O)c4ccccc4	132	6-chloro-2-(2-hydroxy-biphenyl-3-yl)-1h-indole-5-carboxamidine
CC(C)COc1cccc(c1O)c2[nH]c3cc(F)c(cc3n2)C(N)=N	133	6-fluoro-2-(2-hydroxy-3-isobutoxy-phenyl)-1h-benzoimidazole-5-carboxamidine
C[C@H]1CCCC[C@@H]1Oc2cccc(c2O)c3[nH]c4cc(F)c(cc4c3)C(N)=N	134	6-fluoro-2-[2-hydroxy-3-(2-methyl-cyclohexyloxy)-phenyl]-1h-indole-5-carboxamidine
NC(=N)c1ccc(NC(=O)c2ccccc2O)cc1	135	n-(4-carbamimidoyl-phenyl)-2-hydroxy-benzamide
Cc1cc(I)c(O)c(c1)C(=O)Nc2ccc(C(N)=N)c(Cl)c2	136	n-(4-carbamimidoyl-3-choro-phenyl)-2-hydroxy-3-iodo-5-methyl-benzamide
O[C@H](CNc1ccccc1C(O)=O)[C@H](O)[C@H](O)CO[P](O)(O)=O	137	1-(o-carboxy-phenylamino)-1-deoxy-d-ribulose-5-phosphate
Nc1nc(O)c2cc(C[C@@](O)(CNCC(=O)N[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1	138	n-[5'-o-phosphono-ribofuranosyl]-2-[2-hydroxy-2-[4-[glutamic acid]-n-carbonylphenyl]-3-[2-amino-4-hydroxy-quinazolin-6-yl]-propanylamino]-acetamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=CC(=O)NC5=O)[C@@H](O)[C@H]3O	139	adenosine-5'-[trihydrogen diphosphate] p'-3'-ester with 2'-deoxyuridine
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N[S](=O)(=O)Nc23	13A	7-(3,4-dihydroxy-5r-hydroxymethyltetrahydrofuran-2-yl)-2,2-dioxo-1,2r,3r,7-tetrahydro-2l6-imidazo[4,5-c][1,2,6]thiadiazin-4s-one
Oc1cc(O)c2C(=O)NCC/C=C/CCCCC(=O)Cc2c1Cl	13C	(5e)-13-chloro-14,16-dihydroxy-3,4,7,8,9,10-hexahydro-2-benzazacyclotetradecine-1,11(2h,12h)-dione
NCCCN	13D	1,3-diaminopropane
CSCC[C@H](NC[C@@H](N)Cc1ccccc1)C(O)=O	13E	n-[(2s)-2-amino-3-phenylpropyl]-l-methionine
CN1Cc2cc(ccc2NC1=O)[S](=O)(=O)Nc3ccccc3	13F	3-methyl-2-oxo-n-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
CCCCC[C@H](O)\C=C\C=C/CCCCCCCC(O)=O	13H	(9z,11e,13s)-13-hydroxyoctadeca-9,11-dienoic acid
CCO[C@@H](O)[C@H]1CCC/C=C/CCNC(=O)c2c(O)cc(O)c(Cl)c2CC1=O	13I	(e)-ethyl 13-chloro-14,16-dihydroxy-1,11-dioxo-1,2,3,4,7,8,9,10,11,12-decahydrobenzo[c][1]azacyclotetradecine-10-carboxylate
CCC(=O)N1CCC[C@@H](C1)n2nc(c3cccc(c3)C(=O)Nc4ccc(cc4)C(C)C)c5c(N)ncnc25	13J	3-{4-amino-1-[(3s)-1-propanoylpiperidin-3-yl]-1h-pyrazolo[3,4-d]pyrimidin-3-yl}-n-[4-(propan-2-yl)phenyl]benzamide
COc1ccc(Nc2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4)cc1OC	13K	n~6~-(3,4-dimethoxyphenyl)-2-(morpholin-4-yl)-4,5'-bipyrimidine-2',6-diamine
CCC(=O)N1CCC[C@H](C1)n2nc(c3cccc(c3)C(=O)Nc4ccc(cc4)C(C)C)c5c(N)ncnc25	13L	3-{4-amino-1-[(3r)-1-propanoylpiperidin-3-yl]-1h-pyrazolo[3,4-d]pyrimidin-3-yl}-n-[4-(propan-2-yl)phenyl]benzamide
CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc3ccc4cccc5ccc2c3c45)c1)C(O)=O	13M	(2s)-2-(4-methoxy-3-{[(pyren-1-ylcarbonyl)amino]methyl}benzyl)butanoic acid
Oc1cc(O)c2C(=O)NCC/C=C/CCC[C@H](C(=O)Cc2c1Cl)C(=O)NCc3ccccc3	13N	(5e,10r)-n-benzyl-13-chloro-14,16-dihydroxy-1,11-dioxo-1,2,3,4,7,8,9,10,11,12-decahydro-2-benzazacyclotetradecine-10-carboxamide
OCC(=O)CO[P](O)(O)=O	13P	1,3-dihydroxyacetonephosphate
OC(=O)C[C@H]1C[C@@H]([C@H](N(CC2CC2)C1=O)c3ccc(Cl)cc3)c4cccc(Cl)c4	13Q	[(3r,5r,6s)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetic acid
CCCCC[C@@H](OO)\C=C\C=C/CCCCCCCC(O)=O	13R	13(r)-hydroperoxy-9(z),11(e)-octadecadienoic acid
CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC(O)=O	13S	13(s)-hydroperoxy-9(z),11(e)-octadecadienoic acid
CO[C@H]1[C@H](C)C(=O)[C@H](C)[C@@H](O)\C(=C\[C@H](C)C(=O)CC[C@@H](C)C(=O)[C@H](COC(=O)[C@@H]1O)[C@H](O)[C@@]2(C)O[C@@H]2[C@@H](C)\C=C/C)C	13T	13-deoxytedanolide
NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCCCC3)cc1	13U	n-cyclooctylglycyl-n-(4-carbamimidoylbenzyl)-l-prolinamide
COCCOc1cnc(N)nc1c2c[nH]c3ccc(cc23)C#CC(C)(C)O	13V	4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1h-indol-5-yl}-2-methylbut-3-yn-2-ol
CN1C(=N)N[C@@](C)(CC1=O)c2scc(c2)c3cccc(c3)C#N	13W	3-{5-[(2e,4s)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile
Oc1cc(O)cc(O)c1	13X	benzene-1,3,5-triol
CC(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3	13Y	2-(3-chlorophenoxy)-4-{(1r)-3-methyl-1-[(3s)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)piperidin-1-yl]butyl}benzoic acid
CC(C)(C)c1oc(nn1)[C@H](O)[C@@H]2C[C@H](F)CN2C(=O)CNC(C)(C)CO	13Z	2-[(2-{(2s,4s)-2-[(r)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy)methyl]-4-fluoropyrrolidin-1-yl}-2-oxoethyl)amino]-2-methylpropan-1-ol
CCCCCCCCCCCCCCCC(=O)NCC(O)=O	140	n-palmitoylglycine
O=C1NC(=O)C2=CNNC2=N1	141	oxypurinol
C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O	142	carbidopa
N[C@@H](CS[C@H]1NOC(=C1)[C@H](N)C(O)=O)C(O)=O	143	s-2,3-dihydro-5-glycin-2-yl-isoxazol-3-yl-cysteine
C[N+](CO)(CO)CO	144	tris-hydroxymethyl-methyl-ammonium
OC[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O	145	2-nitrophenyl beta-d-galactopyranoside
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4[nH]c5ccccc5n4)C(=O)N(Cc6cccc(c6)C(=O)Nc7[nH]c8ccccc8n7)[C@@H]1Cc9ccccc9	146	[4r-(4alpha,5alpha,6alpha,7alpha)]-3,3'-{{tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1h-1,3-diazepine-1,3(2h)-diyl]bis(methylene)]bis[n-1h-benzimidazol-2-ylbenzamide]
OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O	147	4-nitrophenyl beta-d-galactopyranoside
OCCN(CCO)C(CO)(CO)CO	148	2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol
OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O	149	d-galactonolactone
NC(=N)NOCCCOc1cc(Cl)cc(c1)C(=O)N(CC=C)C2CCCC2	14A	n-allyl-5-amidinoaminooxy-propyloxy-3-chloro-n-cyclopentylbenzamide
Cc1cc(C)c(N)c(c1)C(O)=O	14B	2-amino-3,5-dimethylbenzoic acid
Cc1cccc2C(=O)N(c3ccnc(Cl)c3)C(=O)c12	14C	2-(2-chloropyridin-4-yl)-4-methyl-1h-isoindole-1,3(2h)-dione
CC1=CN([C@H]2CCCN(C2)Cc3cccc(Oc4cccc(c4)C(F)(F)F)c3)C(=O)NC1=O	14D	5-methyl-1-[(3s)-1-{3-[3-(trifluoromethyl)phenoxy]benzyl}piperidin-3-yl]pyrimidine-2,4(1h,3h)-dione
OC(=O)[C@H](Cc1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3	14E	(2s)-3-[(s)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoic acid
COc1cc(N)c(cc1OC)C(O)=O	14F	2-amino-4,5-dimethoxybenzoic acid
CCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1	14H	n-[(1r,3r)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tetradecanamide
OC(=O)c1oc2ccc3ccc4oc(cc4c3c2c1)C(O)=O	14I	naphtho[2,1-b:7,8-b']difuran-2,9-dicarboxylic acid
OC(=O)c1oc(Br)cc1	14J	5-bromofuran-2-carboxylic acid
COc1ncc(Nc2ncc(cc2c3nc(C)nc(N)n3)[C@@H](C)N4CCN(CC4)[S](C)(=O)=O)cc1F	14K	4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1r)-1-[4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
O[C@H]1Cc2c(cc3ccc4cccc5c6ccccc6c2c3c45)[C@H](O)[C@H]1O	14L	(11s,12s,13s)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol
CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCC[C@H](C3)CC(O)=O	14M	{(3s)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyridin-2-yl]piperidin-3-yl}acetic acid
CN1CCN(CC1)c2ccc(cc2)C(O)=O	14N	4-(4-methylpiperazin-1-yl)benzoic acid
Fc1ccc2[nH]ccc2c1	14O	5-fluoro-1h-indole
CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc4OCOc4c3	14Q	5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine
CCc1nc2C=CN(Cc3ccccc3)C(=O)c2n1[C@H]4CCc5cc(ccc45)c6ccccc6c7[nH]nnn7	14R	5-benzyl-2-ethyl-3-{(1s)-5-[2-(1h-tetrazol-5-yl)phenyl]-2,3-dihydro-1h-inden-1-yl}-3,5-dihydro-4h-imidazo[4,5-c]pyridin-4-one
COc1ccccc1CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC4CCCC4)n2	14S	4-(cyclopentylamino)-2-[(2-methoxybenzyl)amino]-n-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
OC[C@H]1O[C@@H](Oc2ccc(F)c(F)c2)[C@H](NC(=O)C(F)F)[C@@H](O)[C@@H]1O	14T	3,4-difluorophenyl 2-deoxy-2-[(difluoroacetyl)amino]-beta-d-glucopyranoside
CCCCCCCCCCCCCCCC(=O)[C@H](C)C(O)=O	14U	(2s)-2-methyl-3-oxooctadecanoic acid
CCCCCCCCCCCCCCCC(=O)CC(=O)CC(O)=O	14V	3,5-dioxoicosanoic acid
CC(=N)NCc1cccc(CN)c1	14W	n-(3-(aminomethyl)benzyl)acetamidine
CN1Cc2cc(ccc2NC1=O)[S](=O)(=O)N3CCCC3	14X	3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1h)-one
CCCCCCCC/C=C/CCCCCCCC(=O)OC	14Y	methyl(e)-octadec-9-enoate
CCN[S](=O)(=O)c1ccc2NC(=O)N(C)Cc2c1	14Z	n-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
Cc1cc(N)c(N)cc1C	150	4,5-dimethyl-1,2-phenylenediamine
CC(C)[C@@H]([C@H]1[C@@H](CCN1C(=O)c2coc(CN3CCCC3)n2)N[S](C)(=O)=O)C(O)=O	151	(2s)-3-methyl-2-((2r,3s)-3-[(methylsulfonyl)amino]-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}pyrrolidin-2-yl)butanoic acid
C[N+](C)(C)C[C@H](O)CC(O)=O	152	carnitine
OC(=O)[C@H](Cc1ccccc1)N(Cc2cccc(c2)C(F)(F)F)C(=O)c3ccc(Cl)cc3Cl	153	(2s)-2-[(2,4-dichloro-benzoyl)-(3-trifluoromethyl-benzyl)-amino]-3-phenyl-propionic acid
OC(=O)[C@H](Cc1ccccc1)N(Cc2sc(cc2)c3oc4ccccc4c3)C(=O)c5ccc(Cl)cc5Cl	154	(2s)-2-[(5-benzofuran-2-yl-thiophen-2-ylmethyl)-(2,4-dichloro-benzoyl)-amino]-3-phenyl-propionic acid
CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(N)=N)cc12	155	6-[(z)-amino(imino)methyl]-n-(1-isopropyl-3,4-dihydroisoquinolin-7-yl)-2-naphthamide
CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)/C=C/c3ccc(cc3)C(O)=O	156	4-[3-oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-propenyl]-benzoic acid
NC(=N)CCCC[C@@H](C=O)[C@H]1CCC[C@@H]1O	157	6-(2-hydroxy-cyclopentyl)-7-oxo-heptanamidine
CC(=O)[C@H](CC(O)=O)NC(=O)CS	158	3-(2-mercapto-acetylamino)-4-oxo-pentanoic acid
OC(=O)c1cc(ccc1O)[S](=O)(=O)NCCS	159	2-hydroxy-5-(2-mercapto-ethylsulfamoyl)-benzoic acid
NCCN=C1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	15A	(2z,3r,4s,5r,6r)-2-[(2-aminoethyl)imino]-6-(hydroxymethyl)piperidine-3,4,5-triol
NCCCN1CCN(CCCNC(=O)c2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(c2)[N+]([O-])=O)CC1	15B	n-{3-[4-(3-amino-propyl)-piperazin-1-yl]-propyl}-3-nitro-5-(galactopyranosyl)-beta-benzamide
CC(=O)c1ccc(cc1)N2C(=O)c3cccc(C)c3C2=O	15C	2-(4-acetylphenyl)-4-methyl-1h-isoindole-1,3(2h)-dione
CN1Cc2cc(Br)ccc2NC1=O	15E	6-bromo-3-methyl-3,4-dihydroquinazolin-2(1h)-one
ClC(Cl)(Cl)C(=N)OCc1cc[n+](Cc2ccccc2)cc1	15F	1-benzyl-4-({[(1e)-2,2,2-trichloroethanimidoyl]oxy}methyl)pyridinium
COc1cnc(COc2ccc(F)c(F)c2)cc1c3[nH]c4CCNC(=O)c4c3	15G	2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4h-pyrrolo[3,2-c]pyridin-4-one
C[C@H](O)C1CCN(CC1)c2nccnc2Oc3ccc(Nc4sc5ccccc5n4)cc3	15H	(1s)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl}piperidin-4-yl)ethanol
C1CNCC2(C1)CCN(CC2)c3ncnc4[nH]cnc34	15I	6-(2,9-diazaspiro[5.5]undecan-9-yl)-9h-purine
OCC1CCN(CC1)c2ncccc2Oc3ccc(Nc4[nH]c5ccccc5n4)cc3	15J	(1-{3-[4-(1h-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl}piperidin-4-yl)methanol
O[C@H]1[C@@H](O)[C@H](OC(=O)[C@@H]1O)C(O)=O	15L	d-galactaro-1,5-lactone
CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCc2ccccc2	15M	(5z)-7-{(1r,2r,3r,5s)-3,5-dihydroxy-2-[(1e,3s)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl}-n-ethylhept-5-enamide
OC(=O)[C@H]1COc2ccccc2O1	15N	(2r)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
Clc1cccc2ccccc12	15O	1-chloronaphthalene
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	15P	polyethylene glycol (n=34)
O\N=C\c1c(O)ccc(c2ccc(O)c(F)c2)c1Cl	15Q	2-chloro-3'-fluoro-3-[(e)-(hydroxyimino)methyl]biphenyl-4,4'-diol
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCC(CC4)C(=O)N5CCc6cccc7C(=O)NC[C@H]5c67	15R	(9ar)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7h-benzo[de][1,7]naphthyridin-7-one
C[C@H](NC(=O)CN1CCc2cccc3C(=O)NC[C@H]1c23)C(=O)N4CCC(=CC4)c5ccc(F)cc5	15S	n-{(2s)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2h)-yl]-1-oxopropan-2-yl}-2-[(9ar)-7-oxo-2,3,7,8,9,9a-hexahydro-1h-benzo[de][1,7]naphthyridin-1-yl]acetamide
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@H](CCC#N)CC4	15T	3-(trans-4-{2-[(1r)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6h)-yl}cyclohexyl)propanenitrile
C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)N[S](=O)(=O)c2cccc3C[C@H](C)CNc23	15U	(2r,4r)-4-methyl-1-(n~2~-{[(3s)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}-l-arginyl)piperidine-2-carboxylic acid
Cc1cc(NC(=O)c2cnn3cccnc23)n(n1)c4cccc(Cl)c4	15V	n-[1-(3-chlorophenyl)-3-methyl-1h-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
COc1ccc(cc1)C2=CC(=O)c3ccc(O)cc3O2	15W	7-hydroxy-2-(4-methoxyphenyl)-4h-chromen-4-one
COc1ccc(Cc2ccc(NC(N)=O)cc2)c(F)c1c3cccc(c3)[N](=O)=O	15X	1-{4-[(2-fluoro-6-methoxy-3'-nitrobiphenyl-3-yl)methyl]phenyl}urea
C[C@@H]1CNc2c(C1)cccc2[S](O)(=O)=O	15Y	(3s)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonic acid
Oc1ccc2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3	15Z	2-(3,4-dihydroxyphenyl)-7-hydroxy-4h-chromen-4-one
CC(=O)[C@H](CC(O)=O)N[S](=O)(=O)c1cccc(CSSCCNC(=O)c2sc(cc2)[S](C)(=O)=O)c1	160	3-(3-{2-[(5-methanesulfonyl-thiophene-2-carbonyl)-amino]-ethyldisulfanylmethyl}-benzenesulfonylamino)-4-oxo-pentanoic acid
CC(=O)[C@H](CC(O)=O)NC(=O)c1ccc(CN[S](=O)(=O)c2ccc(O)c(c2)C(O)=O)cc1	161	5-[4-(1-carboxymethyl-2-oxo-propylcarbamoyl)-benzylsulfamoyl]-2-hydroxy-benzoic acid
Cn1cc(CNC(=O)c2cccn2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cc1C(N)=N	162	(2-{2-[(5-carbamimidoyl-1-methyl-1h-pyrrol-3-ylmethyl)-carbamoyl]-pyrrol-1-yl}-1-cyclohexylmethyl-2-oxo-ethylamino)-acetic acid
Cn1c(CNC(=O)c2cccn2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)ccc1C(N)=N	163	(2-{2-[(5-carbamimidoyl-1-methyl-1h-pyrrol-2-ylmethyl)-carbamoyl]-pyrrol-1-yl}-1-cyclohexylmethyl-2-oxo-ethylamino)-acetic acid
O[C@@H]1C=CC=C([C@H]1C(O)=O)C(=O)CCC(O)=O	164	2-(3-carboxypropionyl)-6-hydroxy-cyclohexa-2,4-diene carboxylic acid
Nc1sc2cc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC4CCCCC4)N[S](=O)(=O)Cc5ccccc5)ccc2n1	165	n-(benzylsulfonyl)-3-cyclohexylalanyl-n-(2-amino-1,3-benzothiazol-6-yl)prolinamide
NC(=N)CCCC[C@H]([C@@H]1[C@@H](O)Cc2ccc(cc12)c3ccc(O)cc3)C(O)=O	166	6-carbamimidoyl-2-[2-hydroxy-6-(4-hydroxy-phenyl)-indan-1-yl]-hexanoic acid
COc1cccc(c1)c2ccc3[C@@H]([C@@H](O)Cc3c2)[C@@H](CCCCC(N)=N)C(O)=O	167	6-carbamimidoyl-2-[2-hydroxy-5-(3-methoxy-phenyl)-indan-1-yl]-hexanoic acid
CC(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C	168	pantothenyl-aminoethanol-acetate pivalic acid
CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N[C@@H]([C@@H](CCCNC(N)=N)C=O)C(O)=O	169	1-(4-tert-butylcarbamoyl-piperazine-1-carbonyl)-3-(3-guanidino-propyl)-4-oxo-azetidine-2-carboxylic acid
CCCCCCCCCCCCCCCC[N+](C)(C)C	16A	cetyl-trimethyl-ammonium
ONC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	16B	n-hydroxycytidine 5'-(dihydrogen phosphate)
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC	16C	n-((e,2s,3r)-1,3-dihydroxyoctadec-4-en-2-yl)palmitamide
NCCCCCCN	16D	hexane-1,6-diamine
OC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O	16E	n-(16-carboxyhexadecanoyl)-l-glutamic acid
OC[C@H]1O[C@@H](NC(=S)N\N=C/c2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	16F	n-({(2z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-d-glucopyranosylamine
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O	16G	2-acetamido-2-deoxy-6-o-phosphono-alpha-d-glucopyranose
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1	16H	n-[(1r,3r)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]hexadecanamide
O=C(Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2)c4sccc4	16I	n-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]thiophene-2-carboxamide
Clc1ccc(cc1)N2CCN(CC2)C(=O)N3CCOCC3	16J	[4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)methanone
Cc1sc(c(C)n1)c2ccnc(Nc3cccc(c3)[N+]([O-])=O)n2	16K	4-(2,4-dimethyl-1,3-thiazol-5-yl)-n-(3-nitrophenyl)pyrimidin-2-amine
Cc1cc(\C=C\c2cccc(NC(=O)C=C)c2)cc(C)c1O	16L	n-{3-[(e)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}prop-2-enamide
CCSc1ccccc1	16M	(ethylsulfanyl)benzene
C1Cc2ccccc2C1	16N	2,3-dihydro-1h-indene
OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O	16O	n-({(2e)-2-[(4-bromophenyl)methylidene]hydrazino}carbonothioyl)-beta-d-glucopyranosylamine
CCOCCOCCOCCOCCOCCOCC	16P	3,6,9,12,15,18-hexaoxaicosane
CCOc1ccccc1	16Q	ethoxybenzene
CSc1ccccc1	16R	(methylsulfanyl)benzene
Oc1ccc(cc1O)C2=CC(=O)c3ccccc3O2	16S	2-(3,4-dihydroxyphenyl)-4h-chromen-4-one
CC1=CN([C@H]2CCCN(C2)[S](=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C(=O)NC1=O	16T	1-[(3s)-1-{[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfonyl}piperidin-3-yl]-5-methylpyrimidine-2,4(1h,3h)-dione
CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc2cccc(Cl)c2	16U	n-(3-chlorobenzyl)-1-(4-methylpentanoyl)-l-prolinamide
Cc1[nH]nc(C)c1CCCOc2cc(ccc2F)C(O)=O	16V	3-[3-(3,5-dimethyl-1h-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid
Nc1ncnc2n(nc(COc3cccc(Cl)c3)c12)C4CCOCC4	16W	3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2h-pyran-4-yl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
Cc1nc(N)sc1c2ccnc(Nc3cccc(c3)n4oo4)n2	16X	4-(2-amino-4-methyl-1,3-thiazol-5-yl)-n-(3-dioxaziridin-3-ylphenyl)pyrimidin-2-amine
OCCCCCCCCCCCCCCCC(O)=O	16Y	16-hydroxyhexadecanoic acid
COc1ccc(cc1)[C@H]2[C@H](O)[C@H](O)[C@H](C)N2C	16Z	(2s,3s,4r,5s)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol
[O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(CC(=O)NCc3cc(Cl)ccc3n4cnnn4)C2=O	170	(2-[6-chloro-3-{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino}-2-oxopyrazin-1(2h)-yl]-n-[5-chloro-2-(1h-tetrazol-1-yl)benzyl]acetamide
O[S](=O)(=O)CCNc1ccccc1	171	2-phenylamino-ethanesulfonic acid
Nc1[nH]c2ccc(O)cc2n1	172	2-amino-5-hydroxy-benzimidazole
OC(=O)C(=O)c1ccccc1	173	benzoyl-formic acid
OC(=O)c1ccc(Cl)cc1	174	4-chloro-benzoic acid
C[C@H](N)[C@H]1N[C@@H](CN)C(=O)N1CC(O)=O	175	3,5-dihydro-5-methylidene-4h-imidazol-4-on
N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4cc(Cl)ccc4Cl	176	1-(2-amino-3,3-diphenyl-propionyl)-pyrrolidine-3-carboxylic acid 2,5-dichloro-benzylamide
CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C3CCCCC3	177	1-[2-amino-2-cyclohexyl-acetyl]-pyrrolidine-3-carboxylic acid 5-chloro-2-(2-ethylcarbamoyl-ethoxy)-benzylamide
CC(C)c1cc(Sc2ccc(O)c(c2)C(C)C)ccc1O	178	4-(4-hydroxy-3-isopropylphenylthio)-2-isopropylphenol
OC[C@H]1O[C@@H](NC(=O)C(=O)Nc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	179	n-[(naphthalen-2-ylamino)(oxo)acetyl]-beta-d-glucopyranosylamine
CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccccc2)[P@@](O)(=O)C[C@H](C(O)=O)c3cccc(CN)c3	17A	(2s)-2-[3-(aminomethyl)phenyl]-3-[(r)-{(1r)-1-[(biphenyl-4-ylsulfonyl)amino]-2-methylpropyl}(hydroxy)phosphoryl]propanoic acid
NCCCCN=C1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	17B	(2z,3r,4s,5r,6r)-2-[(4-aminobutyl)imino]-6-(hydroxymethyl)piperidine-3,4,5-triol
OC(=O)c1ccccc1Nc2ccccc2C(O)=O	17C	2,2'-iminodibenzoic acid
OC(=O)c1ccccc1Cc2ccccc2	17D	2-benzylbenzoic acid
CC1=CNC(=O)N=C1N	17E	5-methylcytosine
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC	17F	o-[(s)-({(2r)-2,3-bis[(9z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-l-serine
Nc1ccc(cn1)c2ccc3ncc4C=CC(=O)N(c5cccc(c5)C(F)(F)F)c4c3c2	17G	9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2(1h)-one
CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12CC	17H	17-hydroxy-18a-homo-19-nor-17alpha-pregna-4,9,11-trien-3-one
CCc1cccc(CC)c1NC(=O)NC(=N)NC	17I	n-(2,6-diethylphenyl)-n'-(n-methylcarbamimidoyl)urea
O=C(Nc1cccnc1)N2CCN(CC2)c3snc(n3)c4ccccc4	17J	4-(3-phenyl-1,2,4-thiadiazol-5-yl)-n-(pyridin-3-yl)piperazine-1-carboxamide
C[C@](COC(=O)Cc1ccccc1)([C@@H](Nc2n3ccccc3cc2C=O)C(O)=O)[S](O)=O	17K	(3r)-n-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3-sulfino-d-valine
CCOc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC4=CC(=C(C(C)=O)C(=O)[C@@]34C)O)c5ccccc5c1	17L	(9as)-8-acetyl-n-[(3-ethoxynaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
C[C@@]1(O)CC[C@H]2c3ccc4cc(O)ccc4c3CC[C@]12C	17M	17-methyl-17-alpha-dihydroequilenin
COc1cccc2c1cc(C(O)=O)c3c(cc4OCOc4c23)C(O)=O	17N	8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic acid
OC(=O)C1=CS[C@H](C(=CN1)C=O)c2cc3CSCn3n2	17O	(7r)-6-formyl-7-(4h-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
Cn1cc(cn1)c2ccc3c([nH]c4c(cnc(NC5CCCCC5)c34)C(N)=O)c2	17P	1-(cyclohexylamino)-7-(1-methyl-1h-pyrazol-4-yl)-5h-pyrido[4,3-b]indole-4-carboxamide
CN(C)CCCCCOC1CCCCCCCCCCC1	17Q	1.7.6 5-cyclododecyloxy-n,n-dimethyl-pentan-1-amine
C[C@@H]1CN(CCN1[S](=O)(=O)c2cccc(c2)n3cncn3)c4ccc(F)cc4C(F)(F)F	17R	(2r)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1h-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine
COc1ccc(cc1)/C=N/NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	17S	n-({(2e)-2-[(4-methoxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-d-glucopyranosylamine
OC[C@H]1O[C@@H](NC(=S)N\N=C\c2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O	17T	n-({(2e)-2-[(4-chlorophenyl)methylidene]hydrazino}carbonothioyl)-beta-d-glucopyranosylamine
CC(C)C[C@H](N)[C@@H](O)C(C)=C	17U	(3s,4s)-4-amino-2,6-dimethylhept-1-en-3-ol
CC(C)n1ncnc1c2sc3c(CCOc4cc(ccc34)C(N)=O)c2	17V	2-[1-(propan-2-yl)-1h-1,2,4-triazol-5-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
C(CSc1[nH]c2ccccc2n1)Oc3ccccc3	17W	2-[(2-phenoxyethyl)sulfanyl]-1h-benzimidazole
O=C(OC[C@H](C1CCNCC1)n2c3ccccc3nc2c4ccccc4)C5CCN(CC5)c6nc7ccccc7n6Cc8ccccc8	17X	(2s)-2-(2-phenyl-1h-benzimidazol-1-yl)-2-(piperidin-4-yl)ethyl 1-(1-benzyl-1h-benzimidazol-2-yl)piperidine-4-carboxylate
O[C@H]1CCC[C@H]1O	17Y	(1r,2s)-cyclopentane-1,2-diol
Cc1cc(O)c2ccccc2c1O	17Z	2-methylnaphthalene-1,4-diol
OC(=O)[C@@H](CNC(=O)c1sc2sc(CCC3CCNCC3)cc2c1)N[S](=O)(=O)c4cccnc4	180	2-(s)-[n-(3-pyridylsulfonyl)amino]-3-[[2-carbonyl-5-[2-(piperidin-4-yl)ethyl]-thieno[2,3-b]thiopheneyl]amino]-propionic acid
OCCOCN1C=C(Sc2ccccc2)C(=O)NC1=O	181	1-((2-hydroxyethoxy)methyl)-5-(phenylthio)pyrimidine-2,4(1h,3h)-dione
OCCOCN1C=C([Se]c2ccccc2)C(=O)NC1=O	182	1-((2-hydroxyethoxy)methyl)-5-(phenylselanyl)pyrimidine-2,4(1h,3h)-dione
OCCOCN1C=C(Cc2cccc(OCc3ccccc3)c2)C(=O)NC1=O	183	1-((2-hydroxyethoxy)methyl)-5-(3-(benzyloxy)benzyl)pyrimidine-2,4(1h,3h)-dione
CC1(C)CCC(C)(C)c2cc(ccc12)[C@@H](O)c3ccc4cc(ccc4c3)C(O)=O	184	6-[hydroxy-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphtalen-2-yl)-methyl]-naphtalene-2-carboxylic acid
Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(CO)c2Br)C#N	185	(6-[4-(aminomethyl)-2,6-dimethylphenoxy]-2-{[4-(aminomethyl)phenyl]amino}-5-bromopyrimidin-4-yl)methanol
C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2)\C=C\C(=O)C=O	186	[1-(1-methyl-4,5-dioxo-pent-2-enylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
NC(=N)c1cccc(c1)n2nc(cc2C(=O)Nc3ccc(cc3F)n4cnc5ccccc45)C(F)(F)F	187	1-{3-[amino(imino)methyl]phenyl}-n-[4-(1h-benzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)-1h-pyrazole-5-carboxamide
CN1[C@H]2CS[C@@H]1[C@H]3CSC(=N3)c4ccccc4O[Fe]OC2=O	188	pyochelin fe(iii)
CC(C)CN(C[C@H]1CNC[C@@H]1CN(Cc2ccccc2)C(=O)COc3c(C)cccc3C)[S](=O)(=O)c4ccccc4	189	n-benzyl-2-(2,6-dimethylphenoxy)-n-[((3r,4s)-4-{[isobutyl(phenylsulfonyl)amino]methyl}pyrrolidin-3-yl)methyl]acetamide
CCC(=O)Nc1ccc(cc1)/C=C/c2cc(C)c(O)c(C)c2	18A	n-{4-[(e)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}propanamide
CCC1=C(C)C(/NC1=O)=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4C=C)C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C	18B	3-[2-[(z)-[3-(2-carboxyethyl)-5-[(z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methy l]-5-[(z)-(4-ethyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1h-pyrrol-3-yl]propanoic acid
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC	18C	n-((e,2s,3r)-1,3-dihydroxyoctadec-4-en-2-yl)stearamide
CCC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	18D	3,5-dideoxy-5-(propanoylamino)-d-glycero-alpha-d-galacto-non-2-ulopyranosonic acid
Cc1cnc(Cl)c2c1[nH]c3c4ccc(O)cc4ccc23	18E	7-chloro-10-methyl-11h-benzo[g]pyrido[4,3-b]indol-3-ol
C(n1c2ccccc2nc1c3ccccc3)c4ccccc4	18F	1-benzyl-2-phenyl-1h-benzimidazole
COc1cc(c(OC)cc1[C@@H](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3	18G	5-[3-(2,5-dimethoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
COc1cc(ccc1[C@@H](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3	18H	5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Fc1cccc(c1)c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2	18I	3,3'-difluoro-n-[(2s)-3-(1h-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide
CC[S](=O)(=O)Nc1ccc(cc1)/C=C/c2cc(C)c(O)c(C)c2	18J	n-{4-[(e)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}ethanesulfonamide
CN(C)c1ccc(Nc2nccc(n2)c3sc(N)nc3C)cc1	18K	n'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-n,n-dimethylbenzene-1,4-diamine
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(O)=O	18L	(2r)-2-hydroxy-3-(phosphonooxy)propyl (9z,12z)-octadeca-9,12-dienoate
CO[C@@H]1[C@H](O[P](O)(O)=O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)N=C(N)Nc23	18M	2'-o-methylguanosine 3',5'-bis(dihydrogen phosphate)
O=C1NC(=O)c2cccc3cccc1c23	18N	1h-benzo[de]isoquinoline-1,3(2h)-dione
OC[C@H]1O[C@@H](NC(=S)N\N=C\c2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O	18O	n-({(2e)-2-[(4-nitrophenyl)methylidene]hydrazino}carbonothioyl)-beta-d-glucopyranosylamine
CN1CC(=N[C@@](C)(C1=O)c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N	18P	n-{3-[(2r)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3sccc3)C(=O)NC2=O	18Q	2'-deoxy-5-[(thiophen-2-ylmethyl)carbamoyl]uridine 5'-(dihydrogen phosphate)
CC(C)(C)c1cccc(NC(=O)c2cccc(c2)c3nn([C@@H]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35)c1	18R	3-{1-[(3r)-1-acryloylpiperidin-3-yl]-4-amino-1h-pyrazolo[3,4-d]pyrimidin-3-yl}-n-(3-tert-butylphenyl)benzamide
Cc1ccc(cc1)\C=N\NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	18S	n-({(2e)-2-[(4-methylphenyl)methylidene]hydrazino}carbonothioyl)-beta-d-glucopyranosylamine
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1O	18T	[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)tetrahydrofuran-2-yl]methyl (2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yl dihydrogen diphosphate
OC(=O)c1ccc(CN[S](=O)(=O)c2ccsc2C(O)=O)cc1	18U	3-[(4-carboxybenzyl)sulfamoyl]thiophene-2-carboxylic acid
CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3	18V	2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
Cc1[nH]c(/C=C/2NC(=O)C(=C/2CC(O)=O)CCC(O)=O)c(CCC(O)=O)c1CC(O)=O	18W	3-[(5z)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1h-pyrrol-2-yl]methylidene}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1h-pyrrol-3-yl]propanoic acid
COC(=O)/C(C#N)=C/1SCC(=O)N/1c2ccc(cc2F)c3ccccc3	18X	methyl (2z)-cyano[3-(3-fluorobiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
COC(OC)[C@]12O[C@@H]3[C@H](O1)[C@@](O[C@H]4C[C@@H](O)[C@](O)([C@H](C)O4)C(C)=O)(Oc5c3c(C)cc6c(OC)c7CCCC(=O)c7c(O)c56)[C@]2(C)O	18Y	trioxacarcin a analogue, bound form
NC(=O)c1cc(c(NCCN2CCNCC2)cc1NCc3cnc(N)nc3)[N+]([O-])=O	18Z	2-{[(2-aminopyrimidin-5-yl)methyl]amino}-5-nitro-4-{[2-(piperazin-1-yl)ethyl]amino}benzamide
CC(C)C[C@@H](C[C@@H](O)[C@H](Cc1cccc(Br)c1)NC(=O)COc2c(C)cccc2C)[S](=O)(=O)c3ccc(F)cc3	190	n-{(1s)-1-(3-bromobenzyl)-4-[(4-bromophenyl)sulfonyl]-6-methyl-2-oxoheptyl}-2-(2,6-dimethylphenoxy)acetamide
CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)[n+]2cnc3c(N)[nH]cnc23	191	propionyl coenzyme a
NC1(CCC1)C(O)=O	192	1-aminocyclobutanecarboxlic acid
NCCC(=O)NCC[C@H](N)C(O)=O	193	(2s)-4-(beta-alanylamino)-2-aminobutanoic acid
OC(=O)c1ccc(Oc2ccccc2NC(=O)c3cccc(c3)[N+]([O-])=O)cc1C(O)=O	194	4-{2-[(3-nitrobenzoyl)amino]phenoxy}phthalic acid
OC(=O)c1ccc(Oc2ccc(NC(=O)c3cccc(c3)[N+]([O-])=O)cc2NC(=O)c4cccc(c4)[N+]([O-])=O)cc1C(O)=O	195	4-{2,4-bis[(3-nitrobenzoyl)amino]phenoxy}phthalic acid
Oc1ccc2cc(cc(C#N)c2c1)c3ccc(O)c(F)c3	196	3-(3-fluoro-4-hydroxyphenyl)-7-hydroxy-1-naphthonitrile
CC(=O)N[C@@H](Cc1ccc(C(O)=O)c(C=O)c1)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O	197	4-[2-acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid
C[C@](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F	198	r-bicalutamide
CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]cc(NC(=O)c5cccnc5)c4c3	199	n-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1h-pyrrolo[2,3-b]pyridin-3-yl}nicotinamide
CN(C)C(=O)c1[nH]cc(c1)c2n[nH]cc2c3ccccc3	19A	n,n-dimethyl-4-(4-phenyl-1h-pyrazol-3-yl)-1h-pyrrole-2-carboxamide
Cc1ccc(cc1c2ccc3c(onc3C4CCNCC4)c2)C(=O)Nc5cccc(c5)N6CCOCC6	19B	4-methyl-n-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl-1,2-benzisoxazol-6-yl)benzamide
Oc1ccc2CN(Cc3ccc(F)c(Cl)c3)C(=O)c2c1O	19C	2-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-6,7-bis(oxidanyl)isoindol-1-one
CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@]2(O[C@H]([C@H](O)CO)[C@@H]1O2)C(O)=O	19D	(1r,2r,3r,4r,5r,7r)-2-(acetylamino)-7-[(1r)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
Cc1cnc(Cl)c2c1[nH]c3ccc4cc(O)ccc4c23	19E	11-chloro-8-methyl-7h-benzo[e]pyrido[4,3-b]indol-3-ol
COc1ccc(CC2=Nn3c(nc(C)c3C(=O)N2)[C@@H](CCCc4ccccc4)[C@@H](C)O)cc1OC	19F	2-(3,4-dimethoxybenzyl)-7-[(2r,3r)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3h)-one
Cc1cc(OCCCc2c(sc3ccccc23)C(O)=O)cc(C)c1Cl	19G	3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid
Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(O)=O)cc(C)c1Cl	19H	6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1h-indole-2-carboxylic acid
NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)NCC(O)=O	19J	2-[2-[(2-azanyl-4-oxidanylidene-1h-pteridin-7-yl)carbonylamino]ethanoylamino]ethanoic acid
CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1[N+]([O-])=O	19K	n~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-n~1~,n~1~-dimethyl-2-nitrobenzene-1,4-diamine
NC1=NC(=O)c2ncc(nc2N1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(O)=O	19L	(2s)-2-[[(2s)-2-[(2-azanyl-4-oxidanylidene-1h-pteridin-7-yl)carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(1h-indol-3-yl)propanoic acid
NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc4ccccc4)C(O)=O	19M	(2s)-2-[[(2s)-2-[2-[(2-azanyl-4-oxidanylidene-1h-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid
N[C@@H](CCCCNC(N)=N)[P](O)(O)=O	19N	[(1r)-1-amino-5-carbamimidamidopentyl]phosphonic acid
O[P](O)(=O)Cc1c2[C@H]3C[C@H](c4cc5[C@@H]6C[C@@H](c7ccccc67)c5cc34)c2c(C[P](O)(O)=O)c8[C@H]9C[C@H](c%10cc%11[C@@H]%12C[C@@H](c%13ccccc%12%13)c%11cc9%10)c18	19O	natrium-(5,7 ,9 ,11 ,16 ,18 ,20 ,22 )-5,7,9,11,16,18,20,22-octahydro-5,22:7,20:9,18:11,16-tetramethanononacen-8,19-bisphosphate
C[C@H](O)C(=O)N1CC[C@@H](CC1)N2C(=O)N(C)c3cnc4ccc(nc4c23)c5ccc(C)nc5	19P	1-{1-[(2s)-2-hydroxypropanoyl]piperidin-4-yl}-3-methyl-8-(6-methylpyridin-3-yl)-1,3-dihydro-2h-imidazo[4,5-c][1,5]naphthyridin-2-one
C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)O	19Q	2-cyclopropyl-n-[(2s)-3-hydroxy-3-methylbutan-2-yl]-5h-pyrrolo[2,3-b]pyrazine-7-carboxamide
C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)O	19R	2-cyclopropyl-n-[(2r)-3-hydroxy-3-methylbutan-2-yl]-5h-pyrrolo[2,3-b]pyrazine-7-carboxamide
C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(=O)N4CCCCC4	19S	2-cyclopropyl-n-[(2r)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-5h-pyrrolo[2,3-b]pyrazine-7-carboxamide
CCc1c(C)nc(nc1Nc2ccc(CC(O)=O)cc2)c3sc(Cl)cc3	19T	(4-{[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino}phenyl)acetic acid
CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2cccc(Cl)c2	19U	1-[(2r)-2-aminobutanoyl]-n-(3-chlorobenzyl)-l-prolinamide
CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3CCN(C(=O)NC4[C@H]5CC6C[C@@H]4CC(C6)(C5)C(N)=O)c7ccccc37	19V	4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-n-[(1r,2s,3s,5s,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]-3,4-dihydroquinoxaline-1(2h)-carboxamide
NOCCC[C@H](N)C(O)=O	19W	5-(aminooxy)-l-norvaline
CCc1[nH]c2nc(Sc3ccc4C=NC(=O)c4c3)nc(N5CC[C@@H](N)C5)c2c1Cl	19X	6-({4-[(3r)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7h-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1h-isoindol-1-one
CCc1[nH]c2nc(Sc3cccnc3)nc(OC)c2c1C=O	19Y	6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7h-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
NC(=O)c1cc(ccc1NCc2ccc(O)cc2)[N+]([O-])=O	19Z	2-[(4-hydroxybenzyl)amino]-5-nitrobenzamide
CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N5CC[C@@H](N)C5)c2c1Cl	1A0	(3r)-1-[5-chloro-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
O=C(Nc1nc2sc(nc2c(n1)n3ccnc3)c4cccnc4)C5CC5	1A1	n-[7-(1h-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]cyclopropanecarboxamide
CCN1c2c(F)ccc(F)c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N	1A2	5-(4'-amino-1'-ethyl-5',8'-difluoro-1'h-spiro[piperidine-4,2'-quinazoline]-1-ylcarbonyl)picolinonitrile
O=C1NC(=CS1)c2cccc(N[S](=O)(=O)Cc3ccccc3)c2	1A3	n-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]-1-phenylmethanesulfonamide
O=C1NC(=CS1)c2cccc(N[S](=O)(=O)c3sccc3)c2	1A4	n-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide
NC(=O)c1ccc(cc1)N2CCOC2=O	1A5	4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
Cc1cc(CSc2nnc3ccccn23)on1	1A6	3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyridine
Fc1ccccc1C2=CSC(=O)N2	1A7	4-(2-fluorophenyl)-1,3-thiazol-2(3h)-one
CCCC(=O)Nc1cc(N[S](=O)(=O)c2sccc2)cc(c1)C3=CSC(=O)N3	1A8	n-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}butanamide
O=C(CCC1CCCCC1)Nc2cc(N[S](=O)(=O)c3sccc3)cc(c2)C4=CSC(=O)N4	1A9	3-cyclohexyl-n-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OCCOC(=O)c3ccccc3N)[C@@H](O)[C@H]2O	1AA	5'-o-[({[(2-{[(2-aminophenyl)carbonyl]oxy}ethyl)oxy]phosphinato}oxy)phosphinato]cytidine
OC[C@H]1NC[C@@H](O)[C@@H]1O	1AB	1,4-dideoxy-1,4-imino-d-arabinitol
NC1(CC1)C(O)=O	1AC	1-aminocyclopropanecarboxylic acid
CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C2CCCC2	1AD	(1s)-2-[(2s,5r)-2-(aminomethyl)-5-prop-1-yn-1-ylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine
CCCC(=O)\C(O)=C\O[P](O)(O)=O	1AE	(1z)-2-hydroxy-3-oxohex-1-en-1-yl dihydrogen phosphate
N[C@@H](NC1CCCC1)c2ccc(cc2)c3occ(c3)c4ccc(cc4)[C@@H](N)NC5CCCC5	1AF	2,4-bis{[4-(n-cyclopentyldiaminomethyl)phenyl]}furan
CCCCC/C=C\C\C=C/C/C=C\C\C=C/CCCC(=O)OC[C@@H](O)CO	1AG	(2s)-2,3-dihydroxypropyl (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoate
COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C[C@@](O)(Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)C(C)(C)C	1AH	3-amino-3-benzyl-[4.3.0]bicyclo-1,6-diazanonan-2-one
Cc1ccccc1CNC(=O)c2nccnc2NCc3ccccc3C	1AI	~{n}-[(2-methylphenyl)methyl]-3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide
O=C(N1CCc2sccc2C1)n3ccnc3	1AJ	6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl(1h-imidazol-1-yl)methanone
C[S](=O)(=O)c1ccc(nc1)c2nnc(\C=C\c3oc(nn3)c4ccc(cc4)C#N)n2c5ccccc5Cl	1AK	4-{5-[(e)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)pyridin-2-yl]-4h-1,2,4-triazol-3-yl}ethenyl]-1,3,4-oxadiazol-2-yl}benzonitrile
NC(=O)NC(NC(N)=O)C([O-])=O	1AL	allantoate ion
COc1ccc2CN(C(=O)c2c1)c3scc(n3)C(=O)Nc4cnccc4N5CCNCC5	1AM	2-(6-methoxy-1-oxo-1,3-dihydro-2h-isoindol-2-yl)-n-[4-(piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide
Nc1ccccc1F	1AN	2-fluoroaniline
O=C(Nc1ccccc1N2CCNCC2)c3csc(n3)n4ncc5ccccc45	1AO	2-(1h-indazol-1-yl)-n-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
Nc1nc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c2n1	1AP	2,6-diaminopurine nucleotide
CCO[C@@H]1C[C@@H]2CN([C@@H](CN2C1)C(=O)N[C@@H]3CCOc4ccccc34)C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCC(F)(F)CC5	1AQ	(3s,7r,8ar)-2-{(2s)-2-(4,4-difluorocyclohexyl)-2-[(n-methyl-l-alanyl)amino]acetyl}-n-[(4r)-3,4-dihydro-2h-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide
C[C@@H]1O[C@H](O)C[C@](C)(O)[C@H]1OC(C)=O	1AR	4-o-acetyl-2,6-dideoxy-3-c-methyl-alpha-l-arabino-hexopyranose
COc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(F)cc4)cc5OC(C)(C)C=Cc5c3OC/C=C/C(O)=O	1AS	(~{e})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
CCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	1AT	beta-d-fructofuranosyl 6-o-decanoyl-alpha-d-glucopyranoside
CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(n1)c4cccc(N)c4	1AU	1-[1-(3-aminophenyl)-3-tert-butyl-1h-pyrazol-5-yl]-3-naphthalen-1-ylurea
Nc1nc2sc(nc2c(n1)n3ccnc3)c4cccnc4	1AV	7-(1h-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-amine
CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(n1)c3cccc(N)c3	1AW	1-[1-(3-aminophenyl)-3-tert-butyl-1h-pyrazol-5-yl]-3-phenylurea
OC[C@@H](O)COC[C@H](O)CO	1AX	(2r,2'r)-3,3'-oxydipropane-1,2-diol
Cc1nc(nc(NC[C@H](NCCCCc2ccccc2)c3ccccc3)c1Cl)c4ccc(Cl)cn4	1AY	(1r)-n~2~-[5-chloro-2-(5-chloropyridin-2-yl)-6-methylpyrimidin-4-yl]-1-phenyl-n~1~-(4-phenylbutyl)ethane-1,2-diamine
CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c3n(C)c(nc13)N4CCOCC4	1AZ	1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3,7-dihydro-1h-purine-2,6-dione
CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc2c(C)[nH]c3ccccc23)c4ccccc4	1B0	n-methyl-nalpha-[(2-methyl-1h-indol-3-yl)acetyl]-n-phenyl-l-phenylalaninamide
CC#Cc1cncc(c1)c2cccc(c2)[C@@]3(N=C(C)C(=N3)N)C4CC4	1B1	(2r)-2-cyclopropyl-5-methyl-2-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-2h-imidazol-4-amine
C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3n[nH]cc3c2	1B2	n-{[3-(2h-indazol-5-yl)phenyl]sulfonyl}-l-threoninamide
C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)nc(Cl)nc3c2	1B3	n-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl}-l-threoninamide
COc1cc(cc(OC)c1OC)c2cnc3[nH]cc(C(=O)NC(C)C)c3n2	1B4	n-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5h-pyrrolo[2,3-b]pyrazine-7-carboxamide
CC(C)NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4cc(Cl)ccc34	1B5	2-(6-chloro-1-methyl-1h-indazol-3-yl)-n-(propan-2-yl)-5h-pyrrolo[2,3-b]pyrazine-7-carboxamide
CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)c3ncn4CCCCc34	1B6	n-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-5h-pyrrolo[2,3-b]pyrazine-7-carboxamide
CCCc1cscc1C[C@H](NC2=NC(C)(C)Cc3cc(Cl)ccc23)C(O)=O	1B7	n-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-l-alanine
CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3c(Br)scc3c4c[nH]nc4)C(O)=O	1B8	3-[2-bromo-4-(1h-pyrazol-4-yl)thiophen-3-yl]-n-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-l-alanine
CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3cscc3Br)C(O)=O	1B9	3-(4-bromothiophen-3-yl)-n-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-l-alanine
CC(C)c1ccc(CNNC(=O)c2ccc(O)cc2)cc1	1BA	4-hydroxy-n'-(4-isopropylbenzyl)benzohydrazide
CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)C(=CN4)C#N	1BB	2-{(1s)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidine-5-carbonitrile
CCCc1scc(c1C[C@H](N=C2NC(C)(C)Cc3cc(Cl)ccc23)C4=NC(=O)CC=N4)c5c[nH]nc5	1BC	2-{(1s)-1-{[(1z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2h)-ylidene]amino}-2-[2-propyl-4-(1h-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5h)-one
OC(=O)CCO\N=C\c1ccccc1C(F)(F)F	1BD	3-[({(1e)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid
CCCc1scc(c1C[C@H](NC2=NC(C)(C)Cc3cc(Cl)ccc23)C(O)=O)c4c[nH]nc4	1BE	n-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1h-pyrazol-4-yl)thiophen-3-yl]-l-alanine
CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3cscc3c4c[nH]nc4)C(O)=O	1BF	n-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[4-(1h-pyrazol-4-yl)thiophen-3-yl]-l-alanine
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCCc5ccccc45	1BG	(3s,8ar)-2-{(2s)-2-cyclohexyl-2-[(n-methyl-l-alanyl)amino]acetyl}-n-[(1r)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)OCc3ccccc3	1BH	n-benzyloxycarbonyl-ala-pro-3-amino-4-phenyl-butan-2-ol
O=C(Cn1c2cc(ccc2c(C3CCCCC3)c1c4cocc4)C(=O)N[S](=O)(=O)c5ccccc5)N6CCOCC6	1BI	3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxoethyl]-n-(phenylsulfonyl)-1h-indole-6-carboxamide
O[C@@H]1CC[C@H](CC1)Nc2nccc(n2)n3ncc4ccccc34	1BJ	trans-4-{[4-(1h-indazol-1-yl)pyrimidin-2-yl]amino}cyclohexanol
C[S](=O)(=O)CCCOc1cccc2n(ncc12)c3ccnc(N[C@@H]4CC[C@@H](O)CC4)n3	1BK	trans-4-[(4-{4-[3-(methylsulfonyl)propoxy]-1h-indazol-1-yl}pyrimidin-2-yl)amino]cyclohexanol
CC(C)(C)c1cccc(c1)C2(CCCCC2)NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)CC[C@@H](O)C(O)=O	1BL	(2r)-5-{[(2s,3r)-4-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino}-2-hydroxy-5-oxopentanoic acid
CCN(CC)CCNc1cc(Nc2cc(O)ccc2C)nc(n1)n3cnc4ccccc34	1BM	3-{[2-(1h-benzimidazol-1-yl)-6-{[2-(diethylamino)ethyl]amino}pyrimidin-4-yl]amino}-4-methylphenol
C(n1ccnc1)c2ccccc2	1BN	1-benzyl-1h-imidazole
CCCCO	1BO	1-butanol
C[C@@H](O)CBr	1BP	1-bromopropane-2-ol
CN1c2ccc(cc2c3[nH]ncc3[S]1(=O)=O)c4ccc(cc4)C(=O)N5CCC(CCO)CC5	1BQ	[4-(2-hydroxyethyl)piperidin-1-yl][4-(5-methyl-4,4-dioxido-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-yl)phenyl]methanone
Cn1ncc2c1c3cc(NCc4ccc(cc4)C(C)(C)C)ccc3N(C)[S]2(=O)=O	1BR	n-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide
CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)c5cnccc5N4	1BS	2-{(1s)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1h)-one
Cc1cc(\C=C\C#N)cc(C)c1Nc2nc3[nH]cnc3c(Nc4ccc5scnc5c4)n2	1BT	(2e)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9h-purin-2-yl]amino}-3,5-dimethylphenyl)prop-2-enenitrile
Cc1cccc(c1)n2nc(cc2NC(=O)Nc3ccc(Nc4ncnc5ccc(N)cc45)cc3)C(C)(C)C	1BU	1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1h-pyrazol-5-yl]urea
COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@@H](NC(=O)c5ccn(C)n5)/C=C/C/C=C/CC[C@@H]6C[C@]6(NC4=O)C(=O)N[S](=O)(=O)C7(C)CC7)cc(OC(C)C)nc2c1C	1BV	(2r,6s,7e,10e,13ar,14ar,16as)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-n-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1h-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5h)-carboxamide
CCCC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O	1BW	n-[(3s,4r,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]butanamide
CC1=CC(=O)N(O)C(=C1)Cc2ccc(O)cc2	1BX	1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1h)-one
O[P](O)(=O)C(CNc1ccccn1)[P](O)(O)=O	1BY	[2-(pyridin-2-ylamino)ethane-1,1-diyl]bis(phosphonic acid)
CC1=CC(=O)N(O)C(=C1)Cc2ccccc2	1BZ	6-benzyl-1-hydroxy-4-methylpyridin-2(1h)-one
CNC(=O)c1c(oc2cc(N(Cc3cc(F)c4B(O)OCc4c3)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6	1C0	5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-n-methyl-1-benzofuran-3-carboxamide
NC(=[NH2+])NC[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3	1C1	amino({[(1r,2r)-1-({[(4-chloro-3-fluorophenyl)amino](oxo)acetyl}amino)-2,3-dihydro-1h-inden-2-yl]methyl}amino)methanimi nium
CNC(=O)[C@@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)OC(C)(C)C	1C2	3(s)-methylcarbamoyl-7-sulfoamino-3,4-dihydro-1h-isoquinoline-2-carboxylic acid tert-butyl ester
COc1cc(CN2CCC[C@H]2C(O)=O)cc(OC)c1OC	1C3	1-(3,4,5-trimethoxybenzyl)-l-proline
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)N[C@@H](CCC(O)=O)C(O)=O	1C4	(2s)-2-({(3s,5r,9r)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,20-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicosan-20-yl}amino)pentanedioic acid (non-preferred name)
CC(=O)N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](CCC2CCCCC2)C(N)=O	1C5	[[o-phosphono-n-acetyl-tyrosinyl]-glutamyl-3[cyclohexylmethyl]alaninyl]-amine
COc1ccc2nc([nH]c2c1)SCc3ncc(C)c(OC)c3C	1C6	6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1h-benzimidazole
CC[C@H]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)n4ccnc4c5ccccc5	1C7	(7r)-8-cyclopentyl-7-ethyl-5-methyl-2-(2-phenyl-1h-imidazol-1-yl)-7,8-dihydropteridin-6(5h)-one
CC[C@H]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)n4ccnc4c5cscn5	1C8	(7r)-8-cyclopentyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-4-yl)-1h-imidazol-1-yl]-7,8-dihydropteridin-6(5h)-one
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN4CCCCC4	1C9	(2e)-n-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO	1CA	desoxycorticosterone
NC1CCCC1	1CB	cyclopentanamine
NC1=NC(=O)N(C=C1C(O)=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	1CC	5-carboxy-2'-deoxycytidine monophosphate
C[C@@H]1C[C@H]2CN1CCN3Nc4c(cccc4C5=Nc6c(NC5=O)cccc6O2)C3=O	1CD	(13r,15s)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.16,9.1,12,15.0,2,7.0,21,25]heptacosa-1(24),2,4,6,17(25 ),18,20-heptaene-23,26-dione
O=C1N(Cc2[nH]nnn2)C=Nc3sc4CCCCc4c13	1CE	3-(1h-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one
C[C@@H]1O[C@H](OCCO)[C@@H](O)[C@H](O)[C@@H]1O	1CF	2-hydroxyethyl 6-deoxy-beta-l-galactopyranoside
OC(=O)C(=O)Nc1ccc(C[C@@H](c2oc3ccccc3n2)[S](=O)(=O)Nc4ccc(F)cc4)cc1	1CG	[(4-{(2s)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl}phenyl)amino](oxo)acetic acid
CC1(C)Cc2ccccc2C(=N1)N[C@@H](Cc3ccccc3)C(O)=O	1CH	n-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-l-phenylalanine
Clc1ccc(cc1)n2ccnc2	1CI	1-(4-chlorophenyl)-1h-imidazole
CCO[C@@H](O)c1cnn2ccccc12	1CJ	(r)-ethoxy(pyrazolo[1,5-a]pyridin-3-yl)methanol
Cc1[nH]nc(NC(=O)c2ccc(Br)cc2)c1	1CK	4-bromo-n-(5-methyl-1h-pyrazol-3-yl)benzamide
[Fe]|1|2S|3[Fe]S|1[Fe]S|2[Fe]|3[S]45[Fe]|6S|7[Fe]|8S|6[Fe]4S|8[Fe]5|7	1CL	fe(8)-s(7) cluster, oxidized
CC[C@@H](C(=O)Nc1ccncc1)c2ccccc2	1CM	(2r)-2-phenyl-n-pyridin-4-ylbutanamide
Nc1c(F)cc(cc1Cl)[S](=O)(=O)Nc2sc(nn2)[S](N)(=O)=O	1CN	5-{[(4-amino-3-chloro-5-fluorophenyl)sulfonyl]amino}-1,3,4-thiadiazole-2-sulfonamide
C[C@@](O)(CCS)CC(O)=O	1CO	(3s)-3-hydroxy-3-methyl-5-sulfanylpentanoic acid
Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O	1CP	coproporphyrinogen i
Oc1ccc(Nc2n[nH]c(c3ccc(O)cc3)c2c4ccc(O)cc4)cc1	1CQ	4,4'-{3-[(4-hydroxyphenyl)amino]-1h-pyrazole-4,5-diyl}diphenol
COc1cc2Cc3cc4OCCOc5cc6Cc7cc(OCc8cn(CCc9ccc(cc9)[S](N)(=O)=O)nn8)c%10OCCOc%11cc(Cc3cc4OC)c(Cc2cc1OCCOc%12cc(Cc6cc5OCc%13cn(CCC(O)=O)nn%13)c(Cc7c%10)cc%12OCc%14cn(CCC(O)=O)nn%14)cc%11OC	1CR	popo-2-[4-(2-(4-(methoxy)-1h-1,2,3-triazol-1-yl)ethyl)benzenesulfonamide]-7,12-bis-[3-(4-(methoxy)-1h-1,2,3-triazol-1-yl)propanoic acid]-cryptophane-a
COc1nc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2Cl)n1	1CS	1-(2-chlorophenylsulfonyl)-3-(4-methoxy-6-methyl-l,3,5-triazin-2-yl)urea
O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccccc2C(F)(F)F	1CT	[2-(2-oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethoxy)phenyl]phosphonic acid
O|[Cu++]	1CU	copper ion, 1 water coordinated
C[C@@](O)(C[C@H](S)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)CC(O)=O	1CV	(3r,5r,9r,19r,21s)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-sulfanyl-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide
Nc1cccc(C(O)=O)c1O	1CW	3-amino-2-hydroxybenzoic acid
OCCONC(=O)C1=CC=C(F)[C@@H](F)C1=Nc2ccc(I)cc2F	1CX	(5s)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-n-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide
CC1(C)N=C(N)N=C(N)N1c2ccc(Cl)cc2	1CY	1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
C[C@](O)(CC(O)=O)CC(=S)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	1CZ	 (3s,5s,9r,21s)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-thioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide
Cc1ncc(CO[P](O)(O)=O)c(CN=C(CNc2ccccc2O)C(O)=O)c1O	1D0	(2e)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-[(2-hydroxyphenyl)amino]propanoic acid
CC[C@H]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)c4[nH]ccc4	1D1	(7r)-8-cyclopentyl-7-ethyl-5-methyl-2-(1h-pyrrol-2-yl)-7,8-dihydropteridin-6(5h)-one
C[C@@H]1C[C@@H]([C@@H](O)[C@@H](O1)OC2CCCCCCCCCCC2)N(C)C	1D2	cyclododecyl 3,4,6-trideoxy-3-(dimethylamino)-beta-d-xylo-hexopyranoside
C[C@@H]1C[C@@H]([C@@H](O)[C@@H](O1)OC2CCCCCCCCCCCC2)N(C)C	1D4	cyclotridecyl 3,4,6-trideoxy-3-(dimethylamino)-beta-d-xylo-hexopyranoside
OC(=O)Cc1ccc(cc1)N2[C@@H](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4sc(Cl)cc4	1D5	(4-{(2r)-2-(4-bromothiophen-2-yl)-3-[(5-chlorothiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl}phenyl)acetic acid
Cc1cccc(c1)C(=O)C2=C(O)C(=O)N([C@H]2c3cc(Cl)c4OCOc4c3)c5ccc(CC(O)=O)cc5	1D6	{4-[(2s)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbenzoyl)-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]phenyl}acetic acid
OC(=O)c1cccc(c1)N2[C@@H](c3cc(Cl)c4OCOc4c3)C(=C(O)C2=O)C(=O)c5cccc(c5)C(F)(F)F	1D8	3-{(2s)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-5-oxo-3-[3-(trifluoromethyl)benzoyl]-2,5-dihydro-1h-pyrrol-1-yl}benzoic acid
OC(=O)c1cccc(c1)N2[C@@H](c3cccc(c3)C(F)(F)F)C(=C(O)C2=O)C(=O)c4cccc(c4)C(F)(F)F	1D9	3-{(5s)-3-hydroxy-2-oxo-4-[3-(trifluoromethyl)benzoyl]-5-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1h-pyrrol-1-yl}benzoic acid
Nc1ccnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	1DA	1-deaza-adenosine
CCCCCCCCCC[S](O)(=O)=O	1DB	1-decane-sulfonic-acid
C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccncc3	1DC	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-n-[(1s)-1-(pyridin-4-yl)ethyl]propanamide
Cc1nc2ccccc2n1[S](=O)(=O)c3ccc(F)cc3	1DD	1-[(4-fluorophenyl)sulfonyl]-2-methyl-1h-benzimidazole
OC(=O)c1cccc(c1)N2[C@@H](c3cc(Cl)c4OCOc4c3)C(=C(O)C2=O)C(=O)c5sc(Cl)cc5	1DE	3-{(2s)-2-(7-chloro-1,3-benzodioxol-5-yl)-3-[(5-chlorothiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl}benzoic acid
COc1cc(cc(c1O)[N+]([O-])=O)C(O)=O	1DF	4-hydroxy-3-methoxy-5-nitrobenzoic acid
NC(=O)C1=CN(C=C[C@H]1C(=O)c2ccncc2)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O[P](O)(O)=O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O	1DG	(4r)-isonicotinic-acetyl-nicotinamide-adenine dinucleotide
Nc1sc(Cl)cn1	1DH	5-chloro-1,3-thiazol-2-amine
N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N2Cc3ccccc3C2	1DI	(2r)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2h-isoindol-2-yl)propan-1-one
O[C@H](C#C)c1ccccc1	1DJ	(1r)-1-phenylprop-2-yn-1-ol
Cc1cc(C)c(cc1C)[C@H]2N(C(=O)C(=C2C(=O)c3sccc3)O)c4ccc(CC(O)=O)cc4	1DK	{4-[(5r)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2,4,5-trimethylphenyl)-2,5-dihydro-1h-pyrrol-1-yl]phenyl}acetic acid
Cc1ccc(cc1C(O)=O)N2[C@@H](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4ccccc4	1DL	5-[(2r)-3-benzoyl-2-(4-bromothiophen-2-yl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-2-methylbenzoic acid
OC[C@H]1O[C@H](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NC(CN3CCOCC3)CN4CCOCC4)[C@H](O)[C@@H](O)[C@H]1O	1DM	n-(2-morpholin-4-yl-1-morpholin-4-ylmethyl-ethyl)-3-nitro-5-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-benzamide
COc1cc2nc(n(c3ccc4c(N)nc(N)nc4c3)c2cc1OC)c5sccn5	1DN	7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)-1h-benzimidazol-1-yl]quinazoline-2,4-diamine
CCCCCCCCCCCCO	1DO	1-dodecanol
Nc1ccnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	1DP	n1-deaza-adenosine-5'-monophosphate
FC(F)(F)c1[nH]cnc1	1DQ	5-(trifluoromethyl)-1h-imidazole
O=Cc1c[nH]c2c3[nH]c4ccccc4c3ccc12	1DR	1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde
CCCCCCCCCC(=O)OC[C@]1(O[C@H](CO)[C@H](O)[C@@H]1O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O	1DS	1-o-decanoyl-beta-d-tagatofuranosyl beta-d-allopyranoside
C[C@H](NC(=O)c1c[nH]c2ncc(Oc3ccccc3)nc12)C4CC4	1DT	n-[(1s)-1-cyclopropylethyl]-2-phenoxy-5h-pyrrolo[2,3-b]pyrazine-7-carboxamide
OCCn1cccn1	1DU	2-(1h-pyrazol-1-yl)ethanol
Cc1[nH]nc(c1)C(F)(F)F	1DV	5-methyl-3-(trifluoromethyl)-1h-pyrazole
Oc1ccc(Br)c(C=O)c1	1DW	2-bromo-5-hydroxybenzaldehyde
OC(=O)CCCCN(CCc1cc(F)ccc1OCc2ccc(cc2)c3ccc(cc3)C(F)(F)F)Cc4ccc(cc4)C(O)=O	1DX	4-({(4-carboxybutyl)[2-(5-fluoro-2-{[4'-(trifluoromethyl)biphenyl-4-yl]methoxy}phenyl)ethyl]amino}methyl)benzoic acid
COc1ccccc1NC(=O)c2ccc(NC(=O)CCC3=Nc4ccccc4C(=O)N3)cc2	1DY	n-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide
Cc1cccc(c1)n2nc(cc2c3ccccc3)C(O)=O	1DZ	1-(3-methylphenyl)-5-phenyl-1h-pyrazole-3-carboxylic acid
CCCOc1ccc2cccc(n3cc(NC(N)=O)c(n3)C(N)=O)c2c1	1E0	4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1h-pyrazole-3-carboxamide
N[C@@H](CC1CC1)[C@@H](O)C(N)=O	1E1	(2r,3s)-3-amino-4-cyclopropyl-2-hydroxybutanamide
CC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O	1E2	(2s)-3-(acetyloxy)-2-hydroxypropyl 6-deoxy-6-sulfo-beta-d-glucopyranoside
NCCCCCCC[C@H](N)C(O)=O	1E3	(2s)-2,9-diaminononanoic acid
COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(c2)c3ccc(cn3)C(O)=O)c(Cl)cc1NC(=O)CSc4ccc(cn4)C(O)=O	1E4	1-o-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-o-[4-({[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chloro-5-methoxyphenyl]-d-mannitol
OC(=O)COc1cc(F)cc(c1)c2ccc(cn2)C(O)=O	1E5	6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxylic acid
COc1cc(OC[C@@H](O)CO)c(Cl)cc1NC(=O)CSc2ccc(cn2)C(O)=O	1E6	6-({2-[(5-chloro-4-{[(2s)-2,3-dihydroxypropyl]oxy}-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
COc1ccc(Cl)cc1NC(=O)CSc2ccc(cn2)C(O)=O	1E7	6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@@H]5CCCN(C5)C(=O)C=C	1E8	1-{(3r)-3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one
CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC3=N[S](=O)(=O)c4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7	1E9	n-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2r)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide
CC(C)c1cc(c(C)cc1Oc2ccccc2)c3cc(C(O)=O)c4cc(F)ccc4n3	1EA	6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]quinoline-4-carboxylic acid
[O-][N+](=O)c1ccc(NC(=O)C2CC2)cc1	1EB	n-(4-nitrophenyl)cyclopropanecarboxamide
N[C@@](CCCO)(CCCC[B-](O)(O)O)C(O)=O	1EC	[(5r)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-)
Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1	1ED	(3s,6s)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dione
N[C@](CCCC[B-](O)(O)O)(CCN1CC[C@@H](O)CC1)C(O)=O	1EE	[(5r)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-)
Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@@H](CC(=O)NO)Cc3ccc4ccccc4c3	1EF	n-({1-[(2r)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1h-1,2,3-triazol-4-yl}methyl)-4-methylbenzamide
N[C@@H](CCC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N=C(N)Nc23	1EG	5'-o-(l-alpha-glutamylsulfamoyl)guanosine
NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4ccnc(Cl)c4)c2c1	1EH	4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
N[C@@H](CCC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23	1EI	5'-o-(l-alpha-glutamylsulfamoyl)inosine
OC(=O)c1sc2cc(ccc2c1Cl)n3c(S)nnc3c4ccc(F)cc4	1EJ	3-chloro-6-[3-(4-fluorophenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid
OC(=O)CSc1nnc(n1c2ccccc2)c3sc4ccccc4c3Cl	1EK	{[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}acetic acid
Cc1c2CC=NC(=O)c2c(C)c3c1[nH]c4ccc(O)cc34	1EL	9-hydroxy-5,11-dimethyl-4,6-dihydro-1h-pyrido[4,3-b]carbazol-1-one
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC	1EM	(1s)-2-hydroxy-1-[(nonanoyloxy)methyl]ethyl myristate
Fc1ccccc1Oc2cccn3c2nnc3C4(CC4)c5ccc(Cl)cc5	1EN	3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine
OC12CCC(CC1)(C2)c3nnc4n3cccc4Oc5ccccc5F	1EO	(1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol
CC(C)[C@@H]1NC(=O)N(Cc2ccc(cc2)C(C)(C)C)C1=O	1EP	(5s)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione
Clc1ccc(cc1)C2(CC2)c3nnc4n3cccc4C5CC5	1EQ	3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine
CC(C)(C)c1cccc(c1)C2=CC=CNC2=O	1ER	3-(3-tert-butylphenyl)pyridin-2(1h)-one
Cn1cc(CCN)c2ccccc12	1ES	2-(1-methyl-1h-indol-3-yl)ethanamine
Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc(C)cc(N)n3)c2)c1	1ET	6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
CCNC(=O)Nc1[nH]c2cc(cc(C(C)=O)c2n1)c3cccnc3	1EU	1-(4-acetyl-6-pyridin-3-yl-1h-benzimidazol-2-yl)-3-ethylurea
Cc1cc(N)nc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)c1	1EV	3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile
Cc1cc(N)nc(CCc2ccc(CCCN)c(CCc3cc(C)cc(N)n3)c2)c1	1EW	6,6'-{[4-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
CC\C=C/C=C\CCCCCCCCCCO	1EX	(11z,13z)-hexadeca-11,13-dien-1-ol
CC\C=C/C=C\CCCCCCCCCC=O	1EY	(11z,13z)-hexadeca-11,13-dienal
N[S](=O)(=O)c1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1	1EZ	n-(4-sulfamoylphenyl)-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide
CCOc1cc(ccc1C2=N[C@@](C)(c3ccc(Cl)cc3)[C@](C)(N2C(=O)N4CCN(CCC[S](C)(=O)=O)CC4)c5ccc(Cl)cc5)C(C)(C)C	1F0	[(4s,5r)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1h-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone
OC(=O)c1ccc2cc[nH]c2c1	1F1	1h-indole-6-carboxylic acid
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCC[C@@H]2c3cccnc3)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]5NC(=O)O[C@]15C)OC	1F2	(3as,4r,7r,8s,9s,10r,11r,13r,15r,15ar)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-d-xylo-hexopyranosyl]oxy}tetradecahydro-2h-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2r)-2-(pyridin-3-yl)pyrrolidine-1-carboxylate
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C=CC[C@@H]2c3ccc(NC(C)=O)cc3)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]5NC(=O)O[C@]15C)OC	1F3	(3as,4r,7r,8s,9s,10r,11r,13r,15r,15ar)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-d-xylo-hexopyranosyl]oxy}tetradecahydro-2h-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2r)-2-[4-(acetylamino)phenyl]-2,3-dihydro-1h-pyrrole-1-carboxylate
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)(C)C[C@@H]2c3cccnc3)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@@H](C)[C@H]5NC(=O)O[C@]15C)OC	1F4	(3as,4r,7r,8s,9s,10r,11r,13r,15s,15ar)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-d-xylo-hexopyranosyl]oxy}tetradecahydro-2h-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2r)-4,4-dimethyl-2-(pyridin-3-yl)pyrrolidine-1-carboxylate
COC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]\3CC[C@](O)(COC)C\3=C/[C@@]4(C)CCC(=C24)C(C)C)[C@H](O)[C@H]5O[C@H]6O[C@@]15O[C@@]6(C)[C@@H]7CO7	1F5	(1r,3as,4r,5r,6r,9ar,10e)-6-({(1s,2r,4s,5r,6r,8s,9s)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2s)-oxiran-2-yl]-3,7,10,1 1-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-de cahydrodicyclopenta[a,d][8]annulene-1,5-diol
COCCN\C=C/1C(=O)N(C)c2ccc(cc2N(C/1=O)c3ccccc3)C(F)(F)F	1F6	(3z)-3-{[(2-methoxyethyl)amino]methylidene}-1-methyl-5-phenyl-7-(trifluoromethyl)-1h-1,5-benzodiazepine-2,4(3h,5h)-dione
CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O	1F7	s-[2-({n-[(2s)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3r)-3-hydroxytetradecanethioate
Cc1oc2ccccc2c1C(=O)NCCS	1F8	2-methyl-n-(2-sulfanylethyl)-1-benzofuran-3-carboxamide
OC(=O)COc1ccc(Sc2cc(nc(c2)C#Cc3ccc(cc3)C(F)(F)F)C#CCN4CCOCC4)c5CCCc15	1FA	[(7-{[2-(3-morpholin-4-ylprop-1-yn-1-yl)-6-{[4-(trifluoromethyl)phenyl]ethynyl}pyridin-4-yl]thio}-2,3-dihydro-1h-inden-4-yl)oxy]acetic acid
CC(C)(C)n1nc(Oc2cccc(Cl)c2)c3c(N)ncnc13	1FB	1-tert-butyl-3-(3-chlorophenoxy)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
NC1=NC(=O)N(C=C1C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F	1FC	4-amino-1-(2-deoxy-2-fluoro-5-o-phosphono-beta-d-arabinofuranosyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid
NCc1ccc(OC(F)(F)F)cc1	1FD	1-[4-(trifluoromethoxy)phenyl]methanamine
NCC(=O)Nc1ccc2NC(=O)Nc2c1	1FE	n-(2-oxo-2,3-dihydro-1h-benzimidazol-5-yl)glycinamide
Cn1ncc(C(O)=O)c1c2ccccc2	1FF	1-methyl-5-phenyl-1h-pyrazole-4-carboxylic acid
CN(CC(=O)N1CCCc2ccccc12)CC3=NC(=O)c4ccccc4N3	1FG	2-({[2-(3,4-dihydroquinolin-1(2h)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1h)-one
C[C@@H]1[C@H](C=C)C2=Cc3n4[Fe++][N@@]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O)C(=C(C=C)C5=C(c7ccccc7)C1=N2)C	1FH	12-phenylheme
NC(=O)c1nccnc1NCc2ccccc2C(F)(F)F	1FI	3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carboxamide
Cc1cccc(NC(=O)C2=C3NC(=O)c4sccc4N3C(=S)S2)c1C	1FJ	~{n}-(2,3-dimethylphenyl)-7-oxidanylidene-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,9-triene-10-carboxamide
CC(=O)c1cc(c2cc(N)ccn12)c3ncccn3	1FK	1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone
OC(=O)c1cc(ccc1O)c2ccc(F)cc2F	1FL	5-(2,4-difluorophenyl)-2-hydroxy-benzoic acid
COc1cc(O)c2C(=O)O[C@@H](C)C\C=C/C(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1	1FM	(3s,5z,8s,9s,11e)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1h-2-benzoxacyclotetradecine-1,7(8h)-dione
Fc1ccc(cc1)N2C=CC=C(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)C2=O	1FN	1-(4-fluorophenyl)-n-[3-fluoro-4-(1h-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
OC(=O)C(/O)=C/C(=O)\C=C\c1[nH]cc(c1)C(=O)c2cccc(F)c2	1FO	6-[4-(3-fluorobenzoyl)-1h-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
O=CN1CCNCC1	1FP	piperazine-1-carbaldehyde
OC(=O)C(/O)=C/C(=O)\C=C\c1[nH]cc(c1)C(=O)c2ccc(F)cc2	1FQ	(2z,5e)-6-[4-(4-fluorobenzoyl)-1h-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
C[C@H](Nc1cc2c(onc2c3cc(Cl)cc(CCCO)c3)cn1)c4ccccc4	1FR	3-[3-chloro-5-(5-{[(1s)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol
[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N	1FS	2,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1S[C@@H]2O[C@@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O	1FT	4-s-(6-o-phosphono-alpha-l-idopyranosyl)-4-thio-beta-d-glucopyranose
O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C4CC4)C5CCC5	1FV	n-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide
Fc1ccc2N=CN([C@@H](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1	1FW	(2s)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4h)-yl)-n-(1,3-thiazol-2-yl)propanamide
Fc1ccc2NC(=O)N([C@@H](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1	1FX	(2s)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2h)-yl)-n-(1,3-thiazol-2-yl)propanamide
C[S](=O)(=O)N1CCN([C@@H](CC2CCCCC2)C(=O)Nc3sccn3)C(=O)C1	1FY	(2s)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-n-(1,3-thiazol-2-yl)propanamide
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O	1FZ	5'-o-[(r)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]thymidine
Nc1nccn2c(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@@H]5C[C@H](O)C5	1G0	cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2	1G1	n3phe-leu-leu-phe(4-nh2ch2)-methyl vinyl sulfone, bound form
OC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-]	1G2	(2s)-2-azido-3-phenylpropanoic acid
C[S](=O)(=O)CC[C@@H](N)Cc1ccc(CN)cc1	1G3	(2s)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine
Oc1ccc(C[C@H]2CN[C@@H](Cc3ccc(O)cc3)C(=O)N2)cc1	1G4	(3s,6s)-3,6-bis(4-hydroxybenzyl)piperazin-2-one
CC(C)[C@H](NC(=O)c1cccc(O)c1C)C(=O)N[C@@H](CO)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2	1G5	hmb-val-ser-phe(4-nh2ch2)-methyl vinyl sulfone, bound form
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-])C(=O)N[C@H](CC[S](C)(=O)=O)Cc3ccc(CN)cc3	1G6	n3phe-phe(4-nh2ch2)-leu-phe(4-nh2ch2)-methyl vinyl sulfone, bound form
Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(O)c3)NC2=O)cc1	1G7	(3s,6s)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)piperazine-2,5-dione
NCc1ccc(C[C@@H](N)C(O)=O)cc1	1G8	4-(aminomethyl)-d-phenylalanine
C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O	1G9	(3s,6s)-3-(4-hydroxybenzyl)-6-methylpiperazine-2,5-dione
C\C1=C/Cc2ccc(NC\C(=C\CC1)C)cc2	1GA	geraniline
Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)cc1	1GB	(3s,6s)-3-(4-hydroxybenzyl)-6-(1h-indol-3-ylmethyl)piperazine-2,5-dione
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)O3	1GC	2'-deoxy-5'-o-[(r)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]guanosine
N[S](=O)(=O)c1ccc(CNC(=O)Cc2ccccc2)cc1	1GD	2-phenyl-n-(4-sulfamoylbenzyl)acetamide
COc1cc([C@@H]2Nc3ccc(cc3[C@@H]4[C@H]2Cc5ccccc45)C(N)=N)c(cc1O)c6ccc(cc6)C(O)=O	1GE	2'-[(6r,6ar,11br)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5h-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybiphenyl-4-carboxylic acid
COc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(F)cc4)cc5OC(C)(C)C=Cc5c3OC\C=C/C(O)=O	1GF	(~{z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
CCC1(CC)C[C@H](N2C(=O)C(=NC(=C12)Cl)NC3CCC3)C(=O)NCc4ccc(cc4)C(N)=N	1GG	(6s)-n-(4-carbamimidoylbenzyl)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
COc1cc2c(cc1c3c(C)onc3C)ncc4NC(=O)N([C@H](C)c5ccccn5)c24	1GH	7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1r)-1-(pyridin-2-yl)ethyl]-1h,2h,3h-imidazo[4,5-c]quinolin-2-one
C[C@@H](Nc1nc(nc2nc(n(Cc3ccc(Cl)cc3)c12)c4ccc5sccc5c4)C(O)=O)C6CC6	1GI	8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{[(1r)-1-cyclopropylethyl]amino}-7h-purine-2-carboxylic acid
Oc1ccc(c(O)c1)c2n(Cc3ccccc3)nc4c2cccc4C(F)(F)F	1GJ	4-[2-benzyl-7-(trifluoromethyl)-2h-indazol-3-yl]benzene-1,3-diol
Cc1ccccc1C(=O)c2c[nH]c(c2)C(=O)NCc3occc3	1GK	n-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1h-pyrrole-2-carboxamide
CO[C@H]1[C@@H](C)O[C@H](O)C[C@H]1O	1GL	2,6-dideoxy-4-o-methyl-alpha-d-galactopyranose
CCn1nc2c(cccc2C(F)(F)F)c1c3ccc(O)cc3O	1GM	4-[2-ethyl-7-(trifluoromethyl)-2h-indazol-3-yl]benzene-1,3-diol
N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	1GN	2-amino-2-deoxy-beta-d-galactopyranose
N[S](=O)(=O)c1sc(NC(=O)Cc2sccc2)nn1	1GO	n-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-2-(thiophen-2-yl)acetamide
OC[C@H](O)CO[P](O)(O)=O	1GP	sn-glycerol-1-phosphate
CCCCn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F	1GQ	4-[1-butyl-7-(trifluoromethyl)-1h-indazol-3-yl]benzene-1,3-diol
CC(C)Cn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F	1GR	4-[1-(2-methylpropyl)-7-(trifluoromethyl)-1h-indazol-3-yl]benzene-1,3-diol
CC(C)Cn1nc2c(cccc2C(F)(F)F)c1c3ccc(O)cc3O	1GS	4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2h-indazol-3-yl]benzene-1,3-diol
Oc1ccc(c(O)c1)c2nn(CCC=C)c3c2cccc3C(F)(F)F	1GT	4-[1-(but-3-en-1-yl)-7-(trifluoromethyl)-1h-indazol-3-yl]benzene-1,3-diol
Oc1ccc(c(O)c1)c2n(CCC=C)nc3c2cccc3C(F)(F)F	1GU	4-[2-(but-3-en-1-yl)-7-(trifluoromethyl)-2h-indazol-3-yl]benzene-1,3-diol
Cc1cc(O)ccc1c2sc(cc2)c3ccc(O)cc3C	1GV	4,4'-thiene-2,5-diylbis(3-methylphenol)
OC[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=C(C(=O)NC3=O)c4sc(C=O)cc4)[C@H](O)[C@@H](O)[C@H]1O	1GW	5-(2-formylthien-5-yl)-uridine-5'-diphosphate-alpha-d-galactose
CS/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	1GZ	methylthioacryloyl-coa
CCOC(=O)C[C@H](O)CC#N	1H1	ethyl (3r)-4-cyano-3-hydroxybutanoate
Cc1onc(C)c1c2cc(O)cc(c2)[C@H](O)c3ccccc3	1H2	3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(r)-hydroxy(phenyl)methyl]phenol
Cc1onc(C)c1c2cc(O)cc(c2)[C@@H](O)c3ccccc3	1H3	3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(s)-hydroxy(phenyl)methyl]phenol
O=C1CCCN1c2cccc(Nc3ncc(C4CC4)c(NCCCNC(=O)C5CCC5)n3)c2	1H4	n-{3-[(5-cyclopropyl-2-{[3-(2-oxopyrrolidin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide
NC1=N[C@@](CF)([C@@H](F)CO1)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F	1H5	n-{3-[(4s,5r)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-4h-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
C[C@@]1(N=C(N)OC[C@H]1F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F	1H6	n-{3-[(4r,5s)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4h-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
C[C@@]1(N=C(N)OC[C@@H]1F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F	1H7	n-{3-[(4r,5r)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4h-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
C[C@]1(CCOC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F	1H8	n-{3-[(4s)-2-amino-4-methyl-5,6-dihydro-4h-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Brc1cccc(COc2ccc3C(=O)Nc4sccc4c3c2)c1	1H9	8-[(3-bromophenyl)methoxy]-4~{h}-thieno[2,3-c]isoquinolin-5-one
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc5ccccc5c4O	1HA	1-hydroxy-2-naphthoyl-coa
CN(C)C(=O)CC[C@H](N)CO	1HB	(4s)-4-amino-5-hydroxy-n,n-dimethylpentanamide
NC(=O)C=C	1HC	prop-2-enamide
CC(=O)NC[C@H](N)CO	1HD	n-[(2s)-2-amino-3-hydroxypropyl]acetamide
CSCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	1HE	3-methylmercaptopropionate-coa (mmpa-coa)
O[S](=O)(=O)c1ccc2NC(=O)C(=N/N=C\3NC(=O)C(/S\3)=C/c4occc4)/c2c1	1HF	(3e)-3-{(2z)-[(5z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1h-indole-5-sulfonic acid
C[C@@]1(N=C(N)O[C@@H]([C@@H]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F	1HG	n-{3-[(4r,5r,6s)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4h-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
C[C@@]1(N=C(N)O[C@H]([C@@H]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F	1HH	n-{3-[(4r,5r,6r)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4h-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
C1CNC[C@H](C1)c2oc3ccccc3n2	1HI	2-[(3s)-piperidin-3-yl]-1,3-benzoxazole
C[C@]1(C[C@@H](OC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F	1HJ	n-{3-[(4s,6r)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4h-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
COc1cc(CCc2[nH]nc3c2Cc4ccccc34)ccc1O	1HK	4-[2-(2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethyl]-2-methoxyphenol
C[C@]1(C[C@H](OC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F	1HL	n-{3-[(4s,6s)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4h-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F	1HM	n-{3-[(4s,6s)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-4h-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
OC(=O)c1ccc2ccccc2c1O	1HN	1-hydroxynaphthalene-2-carboxylic acid
NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F)C(F)(F)CO1	1HO	n-{3-[(4s)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4h-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Cn1c(N)nc2ncc(cc12)c3ccc(O)cc3	1HP	4-(2-amino-1-methyl-1h-imidazo[4,5-b]pyridin-6-yl)phenol
NC1=N[C@](CCO1)(C(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F	1HQ	n-{3-[(4s)-2-amino-4-(difluoromethyl)-5,6-dihydro-4h-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
OC(=O)[C@H]1C[C@@H]1C(=O)c2ccc(Cl)c(Cl)c2	1HR	(1s,2s)-2-(3,4-dichlorobenzoyl)cyclopropanecarboxylic acid
C[C@H](O)CSCC[S](O)(=O)=O	1HS	2-{[(2s)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid
CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C\C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(OC(=O)CCC)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC)C	1HT	(3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-3a,4-bis(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2e)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate
CNCCc1c[nH]c2ccccc12	1HU	2-(1h-indol-3-yl)-n-methylethanamine
CNC(=O)c1ccc(cc1)n2nc(c3ccc(cc3)C(=O)NCCCN)c4ccccc24	1HV	4-(3-{4-[(3-aminopropyl)carbamoyl]phenyl}-1h-indazol-1-yl)-n-methylbenzamide
COc1ccc2CC[C@H]3[C@H](N(N=C3c2c1)C(=O)CO)c4ccc(OC(F)(F)F)c(F)c4	1HW	1-{(3s,3as)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydro-2h-benzo[g]indazol-2-yl}-2-hydroxyethanone
C[C@H](NC(=O)c1ccc(C#N)n1C)c2c(F)cccc2Cl	1HX	n-[(1s)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methyl-1h-pyrrole-2-carboxamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)CCc4cccc(O)c4O)[C@@H](O)[C@H]3O	1HZ	5'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}amino)adenosine
C[C@@H]1CC[C@H](CC1)Cn2c(nc3cc(nc(c4cncc(Cl)c4)c23)C5=NOC(=O)N5)N6CCO[C@@H]7CCC[C@@H]67	1I0	3-[4-(5-chloropyridin-3-yl)-2-[(4ar,7ar)-hexahydrocyclopenta[b][1,4]oxazin-4(4ah)-yl]-3-{[(1r,4r)-4-methylcyclohexyl]methyl}-3h-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4h)-one
Nc1ncnc2n(CCN[C@@H](CO)C(=O)N[P](O)(O)=O)cnc12	1I1	((2-(6-amino-9h-purin-9-yl)ethyl)-l-seryl)phosphoramidic acid
Cc1c(nn(c2ccc(F)cc2F)c1c3ccc(Cl)cc3)C(=O)NCCNC4C5CC6CC(C5)CC4C6	1I2	n-[2-(2-adamantylamino)ethyl]-1-[2,4-bis(fluoranyl)phenyl]-5-(4-chlorophenyl)-4-methyl-pyrazole-3-carboxamide
COC[C@@H](C)c1nc2cc(nc(c3cncc(Cl)c3)c2n1[C@H](C)[C@@H]4CC[C@@H](C)CC4)C5=NOC(=O)N5	1I3	3-[4-(5-chloropyridin-3-yl)-2-[(2s)-1-methoxypropan-2-yl]-3-{(1r)-1-[(1r,4r)-4-methylcyclohexyl]ethyl}-3h-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4h)-one
C[C@H](Cn1cnc2c(N)ncnc12)N(CC[P](O)(O)=O)CC(O)=O	1I4	(r)-n-(1-(6-amino-9h-purin-9-yl)propan-2-yl)-n-(2-phosphonoethyl)glycine
COC(=O)\C(O)=C\C(=O)C1(CCN(CC1)Cc2cccc(OC)c2)Cc3ccc(Cl)cc3	1I6	methyl (z)-4-(4-(4-chlorobenzyl)-1-(3-methoxybenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
CC[C@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)c6csc(n6)[C@@H](C)NC(=O)CN(C)C(=O)C(=C)NC1=O	1I7	argyrin b
Clc1ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6)cc1	1I8	(3r)-n-[(2r)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CCO[C@H](C1CC1)c2nc3cc(nc(c4cncc(Cl)c4)c3n2[C@H](C)[C@H]5CC[C@H](C)CC5)C6=NOC(=O)N6	1I9	3-[4-(5-chloropyridin-3-yl)-2-[(r)-cyclopropyl(ethoxy)methyl]-3-{(1r)-1-[(1r,4r)-4-methylcyclohexyl]ethyl}-3h-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4h)-one
Nc1ncnc2n(CCN[C@@H](C[P](O)(O)=O)C(O)=O)cnc12	1IA	(2~{r})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid
CCNC(=O)[C@@H]1C[C@@](F)(C1)c2ccc(CN3CCCC3)c(F)c2	1IB	n-ethyl-3-fluoranyl-3-[3-fluoranyl-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide
CCCCCCCC(=O)OC[C@@H](N)C(O)=O	1IC	o-octanoyl-d-serine
CSc1cccc(Nc2c3ccccc3[nH]c4cccc24)c1	1IE	~{n}-(3-methylsulfanylphenyl)-4~{h}-cyclopenta[b]quinolin-9-amine
Nc1ccc(cn1)C#Cc2cccc(c2)C(=O)Nc3cccc(c3)C(F)(F)F	1IF	3-[(6-aminopyridin-3-yl)ethynyl]-n-[3-(trifluoromethyl)phenyl]benzamide
CCc1nc(N)nc(N)c1c2ccc3SC(C)(C)C(=O)N(CCNC(C)=O)c3c2	1IG	n-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4h-1,4-benzothiazin-4-yl]ethyl}acetamide
Nc1ncnc2n(CCN[C@H](C[P](O)(O)=O)C(O)=O)cnc12	1IH	(s)-2-((2-(6-amino-9h-purin-9-yl)ethyl)amino)-3-phosphonopropanoic acid
Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5	1II	3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1~{h}-benzimidazol-2-one
Nc1ncc(Oc2cccc(CCNC(=O)c3cccc(OC(F)(F)F)c3)c2)cn1	1IJ	n-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide
Nc1ncnc2n(CCCN[C@H](C[P](O)(O)=O)C(O)=O)cnc12	1IK	(s)-2-((3-(6-amino-9h-purin-9-yl)propyl)amino)-3-phosphonopropanoic acid
FC(F)(F)c1cccc(NC(=O)Cc2cccc(c2)C#Cc3cccnc3)c1	1IM	2-{3-[(pyridin-3-yl)ethynyl]phenyl}-n-[3-(trifluoromethyl)phenyl]acetamide
C[C@H]1CC[C@@H](O)[C@H]1NC(=O)[C@@H](C[C@H](O)CN2CCN(C[C@H]2C(=O)NC(C)(C)C)C(=O)CCc3cccnc3)Cc4ccccc4	1IN	1-[2-hydroxy-4-(2-hydroxy-5-methyl-cyclopentylcarbamoyl)5-phenyl-pentyl]-4-(3-pyridin-3-yl-propionyl)-piperazine-2-carb oxylic acid tert-butylamide
Nc1ncnc2n(CCO[C@H](C[P](O)(O)=O)C(O)=O)cnc12	1IO	(s)-2-(2-(6-amino-9h-purin-9-yl)ethoxy)-3-phosphonopropanoic acid
NC(=O)C[C@H](NC(=O)C[P](O)(O)=O)C(O)=O	1IP	n~2~-(phosphonoacetyl)-l-asparagine
CC(C)[C@@]1(C)N=C(NC1=O)c2nc3ccccc3cc2C(O)=O	1IQ	2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1h-imidazol-2-yl)quinoline-3-carboxylic acid
COc1nc2cccnc2n1[C@H]3C[C@H](C3)Nc4sc5ccccc5n4	1IR	n-[cis-3-(2-methoxy-3h-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine
COc1nc2cccnc2n1[C@@H]3C[C@H](C3)Nc4sc5ccccc5n4	1IS	n-[trans-3-(2-methoxy-3h-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine
o1c2ccccc2c3ccccc13	1IT	dibenzofuran
C[C@H](C[P](O)(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2[nH]nnn2)C(=O)N[C@@H](C)C(N)=O	1IU	[3-[[(2s)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-3-oxidanylidene-propyl]-[(1r)-1-[[(2r)-2-azanyl-3-(1h-1,2,3,4-tetrazol-5-yl)propanoyl]amino]-2-phenyl-ethyl]phosphinic acid
Cc1ccc2n(Cc3ccc(Cl)cc3)c(cc2c1)[C@H]4C[C@@H](CN4C(=O)c5cnc6[nH]ccc6c5)n7ccnc7CN	1IV	[(2~{r},4~{s})-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methyl-indol-2-yl]pyrrolidin-1-yl]-(1~{h}-pyrrolo[2,3-b]pyridin-5-yl)methanone
OCCNc1ccc(cc1Cl)C(=O)Nc2ccc(Cl)c(c2)C(=O)Nc3cnc4[nH]ccc4c3	1IW	2-chloro-5-{3-chloro-4-[(2-hydroxyethyl)amino]benzamido}-n-(1h-pyrrolo[2,3-b]pyridin-5-yl)benzamide
COc1ccc(nn1)[C@@H](O)c2cc(c(F)cc2Cl)c3ncnc4cc(ccc34)N5CCOCC5	1IX	(~{s})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
CN(C)CCCn1ccc2cc(ccc12)c3nc(nc4[nH]ccc34)[S](C)(=O)=O	1IY	n,n-dimethyl-3-[5-(2-methylsulfonyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]propan-1-amine
FC(F)(F)Oc1cccc(c1)C(=O)NC[C@@H]2CCCC[C@H]2CCOc3cccnc3	1IZ	n-{[(1r,2s)-2-{2-[(pyridin-3-yl)oxy]ethyl}cyclohexyl]methyl}-3-(trifluoromethoxy)benzamide
COC1=CC(=O)C2=C(C1=O)C(=O)C3=C(O)[C@]4(O)c5c(O)c6C(=O)OC(=Cc6cc5CC[C@]4(O)C(=C3C2=O)O)C	1J0	collinone
N[C@@H](CCCCNC(=O)[C@H]1CCC=N1)C(O)=O	1J1	n~6~-[(2r)-3,4-dihydro-2h-pyrrol-2-ylcarbonyl]-l-lysine
C[S](=O)(=O)[C@H]1CCN(CC1)c2cccc3n(ccc23)c4ccnc(N[C@@H]5CC[C@@H](O)CC5)n4	1J2	trans-4-[(4-{4-[4-(methylsulfonyl)piperidin-1-yl]-1h-indol-1-yl}pyrimidin-2-yl)amino]cyclohexanol
COc1cc(ccc1Nc2ncc3N(C)C(=O)[C@](F)(CN(C4CCCC4)c3n2)C=C)C(=O)NN5CCN(C)CC5	1J3	4-{[(7r)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5h-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-n-(4-methylpiperazin-1-yl)benzamide
COc1cc(c(F)cc1Nc2ncc3N(C)C(=O)C(F)(F)CN(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5	1J4	4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5h-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-n-(1-methylpiperidin-4-yl)benzamide
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@@H](CC4)C#N	1J5	trans-4-{2-[(1r)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6h)-yl}cyclohexanecarbonitrile
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@@H](CC4)CC#N	1J6	(trans-4-{2-[(1r)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6h)-yl}cyclohexyl)acetonitrile
OCCOC[C@H](Oc1ncnc2n(ncc12)c3ccccc3Cl)C(=O)Nc4ccc(Cl)cn4	1J9	(2s)-2-{[1-(2-chlorophenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-n-(5-chloropyridin-2-yl)-3-(2-hydroxyethoxy)propanamide
CCc1cc(ccn1)C(S)=N	1JA	2-ethylpyridine-4-carboximidothioic acid
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C@H]1O	1JB	[[(2r,3s,5r)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2r,3r,4s,5r,6r)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
O=C1c2cc(C[S](=O)(=O)NCc3ccccn3)ccc2C=Cc4ncc(cc14)c5cnn(c5)C6CCNCC6	1JC	1-{5-oxo-3-[1-(piperidin-4-yl)-1h-pyrazol-4-yl]-5h-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-n-(pyridin-2-ylmethyl)methanesulfonamide
CC(C)OC[C@H](Oc1ncnc2n(ncc12)c3ncccc3Cl)C(=O)Nc4ccc(C)cn4	1JD	(2s)-2-{[1-(3-chloropyridin-2-yl)-1h-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-n-(5-methylpyridin-2-yl)-3-(propan-2-yloxy)propanamide
CCC[C@]1(CC(O)=O)OCCc2c1[nH]c3c(Cl)ccc(Cl)c23	1JE	[(1r)-5,8-dichloro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl	1JF	4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benzoic acid
OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2sc(Br)cc2	1JG	2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzoic acid
Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccccc3)cc2C(O)=O	1JH	2-{[(4-methylphenyl)sulfonyl]amino}-5-phenoxybenzoic acid
Clc1ccc(cc1COc2cnc3[nH]ccc3c2)C(=O)N[C@@H]4CNC[C@H]4c5ccccc5	1JI	4-chloro-n-[(3s,4r)-4-phenylpyrrolidin-3-yl]-3-{[(1h-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
CC[C@@H](O)[P](O)(O)=O	1JJ	[(1s)-1-hydroxypropyl]phosphonic acid
C[C@@H](Cc1onc(c1)c2ccccc2)C(O)=O	1JK	(2s)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid
Cc1ccc(cc1)[S](=O)(=O)Nc2cc(Oc3ccccc3)ccc2C(O)=O	1JL	2-{[(4-methylphenyl)sulfonyl]amino}-4-phenoxybenzoic acid
CN[C@H](Cc1ccc(cc1)C(O)=O)C(O)=O	1JM	4-carboxy-n-methyl-d-phenylalanine
COc1ccc(Cn2cnc3cc4CCCc4cc23)cc1C	1JN	1-(4-methoxy-3-methylbenzyl)-1,5,6,7-tetrahydroindeno[5,6-d]imidazole
N[C@H](CCC(=O)N[C@@H](CSCCCCc1ccccc1)C(=O)NCC(O)=O)C(O)=O	1JO	d-gamma-glutamyl-s-(4-phenylbutyl)-l-cysteinylglycine
N[C@H](CCC(=O)N[C@@H](CSC[C@H](O)CCc1ccccc1)C(=O)N=CC(O)=O)C(O)=O	1JP	d-gamma-glutamyl-(z)-n-(carboxymethylidene)-s-[(2r)-2-hydroxy-4-phenylbutyl]-l-cysteinamide
C[C@H](Cc1onc(c1)c2ccccc2)C(O)=O	1JQ	(2r)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid
O=C1N[C@@H](c2cccnc2)c3c([nH]nc13)c4ccccc4	1JR	(4s)-3-phenyl-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2h)-one
OCCCNC(=O)CC[C@H](NC(=O)c1ccc(cc1)C#Cc2ccccc2)C(=O)NO	1JS	n~1~-hydroxy-n~5~-(3-hydroxypropyl)-n~2~-[4-(phenylethynyl)benzoyl]-l-glutamamide
COc1ccc(Cn2cnc3cc4CCCCc4cc23)cc1C	1JT	1-(4-methoxy-3-methylbenzyl)-5,6,7,8-tetrahydro-1h-naphtho[2,3-d]imidazole
C1CCc2cc3n(Cc4ccc5OCOc5c4)cnc3cc2C1	1JU	1-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-1h-naphtho[2,3-d]imidazole
CC(C)(O)Cn1cc(cn1)c2ccc3c(OCCc4sc(nc34)c5ncnn5CC(F)(F)F)c2	1JV	2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1h-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1h-pyrazol-1-yl)propan-2-ol
OCCCC[C@H](O)CO	1JW	(2s)-hexane-1,2,6-triol
C[C@H]1Nc2cccnc2NC1=O	1JX	(2r)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2h)-one
OCC1=NC(=O)c2cc3[C@H](CCc3cc2N1)N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O	1JY	n-(4-{[(6s)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1h-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-l-gamma-glutamyl-d-glutamic acid
NC(=N)Nc1ccc(CO)cc1	1JZ	1-[4-(hydroxymethyl)phenyl]guanidine
COc1cc(OC)c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCO)c(C)c3	1K0	2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3h)-one
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](O)COC(=O)[C@@H](N)CCCCN)OC(=O)CCCCCCC\C=C\CCCCCCCC	1K1	[(2r)-1-[[(2r)-3-[(2s)-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (e)-octadec-9-enoate
Clc1cc(COc2cnc3[nH]ccc3c2)cc(c1)C(=O)N[C@@H]4C[C@H]4c5ccccc5	1K2	3-chloro-n-[(1r,2s)-2-phenylcyclopropyl]-5-{[(1h-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
COc1ccc(cc1)c2cccc3nc(Nc4ccc(cc4)N5CCN(C)CC5)nn23	1K3	5-(4-methoxyphenyl)-n-[4-(4-methylpiperazin-1-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine
CCCCCCCCCC(=O)N[C@@H](CCO)C(O)=O	1K4	n-decanoyl-l-homoserine
OC(=O)CN1c2ccccc2C(=O)c3ccccc13	1K5	(9-oxoacridin-10(9h)-yl)acetic acid
CC[C@H](C)[C@H](C=O)[C@@H](O)C(O)=O	1K6	(2r,3s,4s)-3-formyl-2-hydroxy-4-methylhexanoic acid
N[C@H](CCc1ccccc1)C[C@@H]2C[C@@H]2N	1K7	(1s,2s)-2-[(2r)-2-azanyl-4-phenyl-butyl]cyclopropan-1-amine
Clc1cc2ccccc2nc1N3CCNCC3	1K8	3-chloranyl-2-piperazin-1-yl-quinoline
FC(F)(F)c1cccc(NC(=O)Nc2cc(ccc2c3cscc3)[S](=O)(=O)NC4CC4)c1	1K9	1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea
OCCOCC=O	1KA	(2-hydroxyethoxy)acetaldehyde
CSCC\C=C/[C@@H](O)CC(O)=O	1KC	(3s)-7-methylsulfanyl-3-oxidanyl-hept-4-enoic acid
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4ccccc34)[S](C)(=O)=O	1KD	1-(methanesulfonyl)-1'-(2-methyl-l-alanyl-o-benzyl-d-seryl)-1,2-dihydrospiro[indole-3,4'-piperidine]
Clc1cc(I)cnc1N2CCNCC2	1KE	1-(3-chloranyl-5-iodanyl-pyridin-2-yl)piperazine
C[C@H](CCCOc1ccccc1Cn2c(C)cnc2c3ccc(cc3)C(F)(F)F)CC(O)=O	1KF	(3r)-3-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CCC(=O)OC[C@H](C)CC[C@H]1O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C	1KG	(3beta,9beta,22r,25r)-3-hydroxyfurost-5-en-27-yl propanoate
OC(O)[C@H](O)[C@@H](O)[C@H](O)C[As](O)(O)=O	1KH	arsenoribose
CN(CCOCCF)c1cc2sc(\C=C\c3ccc(O)c(Br)c3)nc2cc1C	1KI	2-bromanyl-4-[(~{e})-2-[6-[2-(2-fluoranylethoxy)ethyl-methyl-amino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
CONC(=N)NCCC[C@H](N)C(O)=O	1KJ	n~5~-(n-methoxycarbamimidoyl)-l-ornithine
Nc1ncnc2n(CCCO[C@H](C[P](O)(O)=O)C(O)=O)cnc12	1KK	(s)-2-(3-(6-amino-9h-purin-9-yl)propoxy)-3-phosphonopropanoic acid
COC(=O)C(/C#N)=C/1SCC(=O)N/1c2ccc(cc2)C(=O)Nc3ccc(cc3)C(C)(C)C	1KL	methyl (2z)-(3-{4-[(4-tert-butylphenyl)carbamoyl]phenyl}-4-oxo-1,3-thiazolidin-2-ylidene)(cyano)acetate
C[C@H](O)[C@@H](SC[C@H](N)C(O)=O)[P](O)(O)=O	1KM	(2r)-2-azanyl-3-[(1r,2s)-2-oxidanyl-1-phosphono-propyl]sulfanyl-propanoic acid
COc1ccc(cc1)[C@@H]2N[C@@H](C)[C@@H](O)[C@H]2O	1KN	(2s,3s,4r,5s)-2-(4-methoxyphenyl)-5-methylpyrrolidine-3,4-diol
NC(=O)c1ncc(N[C@H]2CCCNC2)c3nc(cn13)c4ccc(Cl)cc4	1KO	2-(4-chlorophenyl)-8-[(3s)-piperidin-3-ylamino]imidazo[1,2-c]pyrimidine-5-carboxamide
O\N=C/1C(=O)Nc2c(Cl)c(Cl)ccc/12	1KP	(3e)-6,7-dichloro-3-(hydroxyimino)-1,3-dihydro-2h-indol-2-one
Cc1sc2nc(CC(=O)N3CCC4(CC3)CN(C4)[C@@H]5CCc6cc(ccc56)c7cc(C)ncn7)cn2c1	1KQ	 2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1r)-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1h-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
CC[C@H](C)[C@H](C=O)[C@@H](O)C(=O)N[C@H]1C[C@H]1C[C@@H](CCc2ccccc2)NC(=O)[C@H](C)NC(=O)OCc3ccccc3	1KR	benzyl [(2s)-1-({(2r)-1-[(1s,2s)-2-{[(2r,3s,4s)-3-formyl-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate
Cn1nccc1c2nnc(N3CCC(CC3)N(C)C(=O)c4ccc(F)cc4C(F)(F)F)c5ccccc25	1KS	4-fluoro-n-methyl-n-{1-[4-(1-methyl-1h-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide
COc1cc2CCN3[C@@H]([C@H]4CCC[C@H](N4C(=O)C(=O)c5cc(OC)c(OC)c(OC)c5)C3=O)c2c(OC)c1	1KT	1-[(9s,13r,13ar)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6h-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
COc1ccc(OCCN2CC[C@H]3CCC[C@H](N3[S](=O)(=O)c4ccc5ncsc5c4)C2=O)cc1OC	1KU	(1s,6r)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
CO[C@@H]1CC[C@H](OC)[C@H](C1)NC(=O)CN2CCN(CC2)Cc3ccc4OCOc4c3	1KV	2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-n-[(1s,2s,5s)-2,5-dimethoxycyclohexyl]acetamide
[B]1234[B]567[B]189[B]2%10%11[B]3%12%13[B]45%14[B]6%15%16[B]78%17[B]9%10%18[C]%11%12%19[B]%13%14%15[C]%16%17%18%19	1KW	ortho-carborane
Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1	1KX	{(1s,4r)-4-[2-amino-6-(cyclopropylamino)-9h-purin-9-yl]cyclopent-2-en-1-yl}methanol
COc1ccc(OCCN2C[C@H]3CCC[C@H](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)cc1OC	1KY	6-({(1s,5r)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol-2(3h)-one
COc1ccc(OCCOC(=O)[C@@H]2CCCCN2[S](=O)(=O)c3ccc4NC(=O)Sc4c3)cc1OC	1KZ	2-(3,4-dimethoxyphenoxy)ethyl (2s)-1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate
CN(C)C(=O)CCc1cnc2N(O)C(=O)C(=C(N)c2c1)C(=O)NCc3ccc(F)cc3F	1L0	4-azanyl-~{n}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[3-(dimethylamino)-3-oxidanylidene-propyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide
N[S](=O)(=O)N[C@H](CC1CCCCC1)C(O)=O	1L1	3-cyclohexyl-n-sulfamoyl-d-alanine
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/C/C=C\CCCCC	1L2	(2s)-3-(alpha-d-galactopyranosyloxy)-2-[(9z)-octadec-9-enoyloxy]propyl (9z,12z)-octadeca-9,12-dienoate
CC(C)=CCC\C(C)=C\CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O	1L3	menaquinone-4
Fc1cc(cc2CCNCc12)[S](=O)(=O)N[C@H](Cc3cccc(c3)C#N)C(=O)N4CCCC4	1L4	n-[(2r)-3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-8-fluoro-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
CC(=C/[N+]([O-])=O)\c1ccccc1	1L5	[(1e)-1-nitroprop-1-en-2-yl]benzene
CCC(C)(C)c1nn(CCO)c2C(=O)NCC(=Nc12)c3ccc(cc3)n4ccnc4C	1L6	1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1h-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1h)-one
O=C(NCc1ccccc1)/C(=C/c2ccncc2)C#N	1L7	(2e)-n-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide
Fc1cc(cc2CCNCc12)[S](=O)(=O)N[C@H](Cc3cccc(c3)C(F)(F)F)C(=O)N4CCCC4	1L8	8-fluoro-n-{(2r)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2ccc(Cl)cc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	1L9	n-[(2s,3s,4r)-1-({6-o-[(4-chlorophenyl)carbamoyl]-alpha-d-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2ccncc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	1LA	n-[(2s,3s,4r)-3,4-dihydroxy-1-{[6-o-(pyridin-4-ylcarbamoyl)-alpha-d-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
NC(=O)[C@@H](Cc1ccc2[nH]ncc2c1)C#N	1LB	(2s)-2-cyano-3-(1h-indazol-5-yl)propanamide
NC(=O)[C@H](Cc1cccc(c1)C(=O)c2c[nH]c3ncccc23)C#N	1LC	(2r)-2-cyano-3-[3-(1h-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide
NC1=NC(=O)NC=C1F	1LD	5-fluorocytosine
COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(C[C@@H](C#N)C(=O)NC(C)(C)CO)cc23	1LE	(2s)-2-cyano-n-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1h-indazol-5-yl]propanamide
CNc1nc(C)nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F	1LF	1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-n-[2-(trifluoromethyl)benzyl]piperidine-4-carboxamide
Clc1cc(Cl)c(cc1C(=O)Nc2sc3CCCCc3c2C#N)[S](=O)(=O)N4CCOCC4	1LG	2,4-dichloro-n-(3-cyano-4,5,6,7-tetrahydro-benzothiophen-2yl)-5-(morpholine-4-sulfonyl)-benzamide
CC[C@@H]([NH2+][C@@H](C)CC(=O)NCC[NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F	1LH	(2s)-4-[(2-ammonioethyl)amino]-n-[(1r)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC2(CCCCC2)c3cccc(c3)C(C)(C)C	1LI	n-[(1s,2r)-3-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide
Nc1ccc(CNC(=O)Nc2ccc(cc2)[S](=O)(=O)c3ccccc3)cn1	1LJ	1-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)phenyl]urea
O[C@H]1[C@H](F)CO[C@@H]1CO[P](O)(=O)O[P](O)(O)=O	1LK	1,4-anhydro-2-deoxy-2-fluoro-5-o-[(s)-hydroxy(phosphonooxy)phosphoryl]-d-arabinitol
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	1LL	thioditaloside
Nc1ccnc2ccccc12	1LM	quinolin-4-amine
Nc1ccccn1CCO	1LN	2-(2-aminopyridin-1-ium-1-yl)ethanol
C[C@H](C=O)c1ccccc1	1LP	tranylcypromine
Nc1ncnc2ccccc12	1LQ	quinazolin-4-amine
OC(=O)c1cccc(NC(=O)c2ccccc2)c1O	1LR	3-(benzoylamino)-2-hydroxybenzoic acid
O=[S](=O)(N1CCCCC1)c2ccc(NC(=S)NCc3cccnc3)cc2	1LS	1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)thiourea
Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1c3ccnc(c3)C(C)(C)C(F)(F)F	1LT	(2s)-n~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide
CC(C)C[C@H](O)C(O)=O	1LU	(2s)-2-hydroxy-4-methyl-pentanoic acid
Nc1c2CCCCc2nc3sccc13	1LW	5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine
Nc1cccc2nccn12	1LX	imidazo[1,2-a]pyridin-5-amine
Nc1ccc2nccn2c1	1LY	imidazo[1,2-a]pyridin-6-amine
OCc1cnc2cc[nH]c2c1	1LZ	1h-pyrrolo[3,2-b]pyridin-6-ylmethanol
C=CC[C@H](COc1ccc(cc1)c2nc3ccccc3n2Cc4ccccc4)n5c6ccccc6nc5c7ccccc7	1M0	1-benzyl-2-(4-{[(2r)-2-(2-phenyl-1h-benzimidazol-1-yl)pent-4-en-1-yl]oxy}phenyl)-1h-benzimidazole
N1[C@H](n2c3ccccc3nc2c4ccccc14)c5ccccn5	1M1	(6r)-6-(pyridin-2-yl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline
CNc1[nH]c2ccccc2n1	1M2	n-methyl-1h-benzimidazol-2-amine
CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C)n3)cc2	1M3	n-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide
CN1C(=N[C@@]2(CC(C)(C)Oc3ccc(Br)cc23)C1=O)N	1M4	(4r)-2'-amino-6-bromo-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'h)-one
CN1C(=N[C@@]2(CC(C)(C)Oc3ccc(cc23)c4cccc(Cl)c4)C1=O)N	1M5	(4r)-2'-amino-6-(3-chlorophenyl)-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'h)-one
CN1C(=N[C@@]2(CC(C)(C)Oc3ccc(cc23)c4cccc(c4)C#N)C1=O)N	1M6	3-[(4r)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetrahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile
CN1C(=N[C@@]2(CC(C)(C)Cc3ccc(cc23)c4cncnc4)C1=O)N	1M7	(4r)-2-amino-1,3',3'-trimethyl-7'-(pyrimidin-5-yl)-3',4'-dihydro-2'h-spiro[imidazole-4,1'-naphthalen]-5(1h)-one
Cc1ccc(cc1NC(=O)c2sc(cc2)c3ccccc3Cl)C(=O)NC4CC4	1M8	5-(2-chlorophenyl)-n-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide
CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c2ccc(Oc3ccccc3C(F)(F)F)cc2C(O)=O	1M9	2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(trifluoromethyl)phenoxy]benzoic acid
CN1C=Nc2n(cnc2C1=N)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	1MA	6-hydro-1-methyladenosine-5'-monophosphate
Fc1ccc(CN2C=NC(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc23)c(F)c1	1MB	1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1h)-one
CN1C=CC(=NC1=O)N	1MC	1-methylcytosine
CN(C)C(=O)CN1Cc2nc(C)c(CN)c(c3ccc(Cl)cc3Cl)c2C1=O	1MD	2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6h-pyrrolo[3,4-b]pyridin-6-yl]-n,n-dimethylacetamide
CS[C@@H](C)[C@@H](N)C(O)=O	1ME	(2s)-2-amino-3-methylsulfanyl-butanoic acid
OC(=O)CCCCN(CCc1ccccc1OCc2ccc(cc2)c3ccc(Oc4ccccc4)cc3)Cc5ccc(cc5)C(O)=O	1MF	4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)methoxy]phenyl}ethyl)amino]methyl}benzoic acid
CN1C(=Nc2n(cnc2C1=O)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)N	1MG	1n-methylguanosine-5'-monophosphate
N[C@@H](Cc1cccnc1)C(O)=O	1MH	3-pyridin-3-yl-l-alanine
OCCC(CO)CO	1MI	2-(hydroxymethyl)butane-1,4-diol
O=Cc1cnc2cc[nH]c2c1	1MJ	1h-pyrrolo[3,2-b]pyridine-6-carbaldehyde
CC(C)c12|[Os](Cl)(|n3ccccc3C(=S)Nc4ccc(F)cc4)|c(C)(cc1)cc2	1MK	chlorido(eta-6-p-cymene)(n-fluorophenyl-2-pyridinecarbothioamide)osmium(ii)
COc1ccc(cc1)C(=O)Nc2ccc(Oc3ccc(N(C(C)C)C(=O)[C@H]4CC[C@H](C)CC4)c(c3)C(O)=O)cc2	1ML	5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid
COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2	1MM	methyl 2-[({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl}amino)sulfonyl]benzoate
CN1[C@@H]([C@@H](O[C@@H](Cc2ccccc2)C1=O)c3ccc(Br)cc3)c4ccc(Br)cc4	1MN	(2s,5r,6s)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one
CN1[C@@H]([C@@H](O[C@@H](Cc2ccccc2)C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4	1MO	(2s,5r,6s)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one
C\C=C\[C@@H](N1[C@@H]([C@@H](O[C@@H](Cc2ccc(F)cc2)C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4)C(O)=O	1MQ	(2r,3e)-2-[(2s,3r,6s)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid
CNc1ccccc1	1MR	n-methylaniline
Cc1ccnc(NC(=O)N[S](=O)(=O)c2ccccc2[N+]([O-])=O)n1	1MS	n-[(4-methylpyrimidin-2-yl)carbamoyl]-2-nitrobenzenesulfonamide
CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]13C(=O)Nc4cc(Cl)ccc34)C(=O)NCCN	1MT	(2's,3r,4's,5'r)-n-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
OC(=O)c1ccc(CCN[S](=O)(=O)c2ccsc2C(O)=O)cc1	1MU	3-{[2-(4-carboxyphenyl)ethyl]sulfamoyl}thiophene-2-carboxylic acid
Cc1ccc(cc1)c2sc3ncnc(NC([P](O)(O)=O)[P](O)(O)=O)c3c2	1MV	({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid)
OC(=O)c1ccc(CCCN[S](=O)(=O)c2ccsc2C(O)=O)cc1	1MW	3-{[3-(4-carboxyphenyl)propyl]sulfamoyl}thiophene-2-carboxylic acid
NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCCNC(=O)Nc3ccccc3	1MX	2-amino-4-oxo-n-{2-[(phenylcarbamoyl)amino]ethyl}-3,4-dihydropteridine-7-carboxamide
CC[C@@H](CO)N1[C@@H]([C@@H](O[C@@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3	1MY	{(2s,5r,6s)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2s)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl}acetic acid
Cn1cc[nH+]c1	1MZ	1-methylimidazole
NC(=N)N[C@@H]1C[C@H](Nc2ccc(NC(N)=N)cc2)[C@H](C[C@H]1Oc3ccc(NC(N)=N)cc3)Oc4ccc(NC(N)=N)cc4	1N	1-[(1~{r},2~{r},4~{s},5~{s})-2,4-bis(4-carbamimidamidophenoxy)-5-[(4-carbamimidamidophenyl)amino]cyclohexyl]guanidine
O=C1CCC(=O)N1CCCCCCN2C(=O)CCC2=O	1N0	1,1'-hexane-1,6-diyldipyrrolidine-2,5-dione
Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4	1N1	n-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide
O=C1CCC(=O)N1CCN2C(=O)CCC2=O	1N2	1,1'-ethane-1,2-diyldipyrrolidine-2,5-dione
COc1ccc(cc1)c2[nH]c3ncc(Br)c(NCCCNC(=O)C4(CN)CC4)c3n2	1N3	1-(aminomethyl)-n-(3-{[6-bromo-2-(4-methoxyphenyl)-3h-imidazo[4,5-b]pyridin-7-yl]amino}propyl)cyclopropanecarboxamide
CCCc1cnn(O)c1[C@@H](N)C(O)=O	1N4	(2r)-amino(1-hydroxy-4-propyl-1h-pyrazol-5-yl)ethanoic acid
OCCC[C@H](O)C[C@@H](O)C(O)=O	1N5	(2r,4s)-2,4,7-trihydroxyheptanoic acid
N[C@H]1CC[C@@H](CC1)Nc2nc(Nc3cccc(c3)C(F)(F)F)c4C(=O)NC=Cc4n2	1N6	2-[(trans-4-aminocyclohexyl)amino]-4-{[3-(trifluoromethyl)phenyl]amino}pyrido[4,3-d]pyrimidin-5(6h)-one
C[C@H](CCC(=O)NCCC[N+](C)(C)CC(O)C[S](O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	1N7	chapso
CCN(CC)CC(=O)Nc1ccc(cc1NC(=O)c2ccc(C)c(c2)c3ccc4nc(NC)ncc4c3)C(F)(F)F	1N8	n-{2-[(n,n-diethylglycyl)amino]-5-(trifluoromethyl)phenyl}-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
COc1ccc(N(C(=O)Oc2c(C)cccc2C)c3ccnc(Nc4cc(OC)c(OCCCN5CCN(C)CC5)c(OC)c4)n3)c(OC)c1	1N9	2,6-dimethylphenyl 2-(3,5-dimethoxy-4-(3-(4-methylpiperazin-1-yl)propoxy)phenylamino)pyrimidin-4-yl(2,4-dimethoxyphenyl)carbamate
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	1NA	n-acetyl-o-methyl-d-glucosamine
O[C@H]1CCC[C@@H]1[C@@H](CC=C)C=O	1NB	2-(2-hydroxy-cyclopentyl)-pent-4-enal
FC(F)(F)c1nn(c2ccc(cc2)C(=O)N3CCCC3)c4CCCCc14	1ND	1-[4-(1-pyrrolidinylcarbonyl)phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1h-indazole
CN(C)C(=O)c1ccc(cc1)n2nc(c3CCCCc23)C(F)(F)F	1NE	n,n-dimethyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1h-indazol-1-yl]benzamide
Fc1cc(ccc1CN2CCCC2=O)n3nc(c4CCCCc34)C(F)(F)F	1NF	n,n-dimethyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1h-indazol-1-yl]benzamide
FC(F)(F)c1nn(c2ccc(CC(=O)N3CCCC3)cc2)c4CCCCc14	1NG	1-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]phenyl}-3-( trifluoromethyl)-4,5,6,7-tetrahydro-1h-indazole
C\C(CC\C=C(/C)COCc1cccc(c1)C(=O)c2ccccc2)=C/CO[P@@](O)(=O)O[P](O)(O)=O	1NH	(2e,6e)-8-[(3-benzoylbenzyl)oxy]-3,7-dimethylocta-2,6-dienyl trihydrogen diphosphate
CC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc3cccc4ccccc34)C(N)=O	1NI	4-[2-(2-acetylamino-3-naphthalen-1-yl-propionylamino)-3-methyl-butyrylamino]-3-hydroxy-6-methyl-heptanoic acid [1-(1-carbamoyl-2-naphthalen-1-yl-ethylcarbamoyl)-propyl]-amide
COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[C@H](CO)C(C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)=N	1NJ	2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2s)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[C@H](CO)C(C)(C)C)c(n1)C(=O)Nc3ccc4c(N)nccc4c3	1NK	2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2s)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[C@H](CO)C(C)(C)C)c(n1)C(=O)Nc3cccc(c3)C(N)=O	1NL	2-{2-[(3-carbamoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2s)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
COc1ccc(cc1OCCF)c2scc(CSc3nc(N)cc(N)n3)n2	1NM	2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
CCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3	1NN	2-[({5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
COc1ccc(cc1OCCF)c2sc(C)c(CSc3nc(N)cc(N)n3)n2	1NO	2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
Oc1cccc2ccccc12	1NP	1-naphthol
CCNC(=O)c1sc(cc1)C(=O)NCCC2CCN(CC2)c3ncnc4cc(sc34)C(N)=O	1NQ	n-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-n'-ethylthiophene-2,5-dicarboxamide
CC(C)(C)C(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O	1NR	4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide
C[S](=O)(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O	1NS	4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide
O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C[C@@](O)(O[P](O)(O)=O)C(O)=O	1NT	(2r,4r,5r,6r,7r)-2,4,5,6,7-pentahydroxy-2,8-bis(phosphonooxy)octanoic acid
Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4ccccc4C(F)(F)F)ccc23)c(F)c1	1NU	1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1h)-one
NC(=O)c1cccc(Oc2ccc3N(Cc4c(F)cc(F)cc4F)C=NC(=O)c3c2)c1C(F)(F)F	1NV	3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide
Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4cccc(C(=O)Nc5cccnc5)c4C(F)(F)F)ccc23)c(F)c1	1NW	3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-n-(pyridin-3-yl)-2-(trifluoromethyl)benzamide
C[C@H](NC(=O)c1c[nH]c2ncc(Oc3ccc4CC[C@@H](NC(C)=O)c4c3)nc12)C5CC5	1NX	2-[[(3r)-3-acetamido-2,3-dihydro-1h-inden-5-yl]oxy]-n-[(1s)-1-cyclopropylethyl]-5h-pyrrolo[2,3-b]pyrazine-7-carboxamide
CC1(C)CC=C(c2ccccc2)c3cc(ccc13)C(=O)Nc4ccc(cc4)C(O)=O	1NY	4-{[(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)carbonyl]amino}benzoic acid
Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4cccc(c5oc6cccnc6n5)c4C(F)(F)F)ccc23)c(F)c1	1NZ	6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1h)-one
Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4cccc(c5ccccn5)c4C(F)(F)F)ccc23)c(F)c1	1O0	6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1h)-one
Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(cc3)C(O)=O)cc2C(O)=O	1O1	5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/CCCCCCCC	1O2	(2s)-3-(alpha-d-galactopyranosyloxy)-2-(hexadecanoyloxy)propyl (9z)-octadec-9-enoate
OC(=O)c1cc(Oc2ccccc2)ccc1N[S](=O)(=O)c3ccc(Br)cc3F	1O3	2-{[(4-bromo-2-fluorophenyl)sulfonyl]amino}-5-phenoxybenzoic acid
Nc1cccc2cc[n+](cc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O	1O4	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-(8-azanylisoquinolin-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
CCOc1cc2c([nH]nc2c3ccc(C)c(c3)[S](N)(=O)=O)cc1c4cnn(C)c4	1O5	5-[5-ethoxy-6-(1-methyl-1h-pyrazol-4-yl)-1h-indazol-3-yl]-2-methylbenzenesulfonamide
CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c2ccc(Oc3ccccc3)cc2C(O)=O	1O6	2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-phenoxybenzoic acid
CCOc1ccc2C(=O)Nc3sccc3c2c1	1O7	8-ethoxy-4~{h}-thieno[2,3-c]isoquinolin-5-one
CC(/C=C/C=C(C)\C=C1/CCCc2ccccc12)=C\C(O)=O	1O8	(2e,4e,6z,8e)-8-(3,4-dihydronaphthalen-1(2h)-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid
CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(C)(C)C)c3sccn3)c4cnccn4)C(O)=O	1O9	(4s,5r)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)-l-proline
Oc1cc(nc2n1ncc2C(=O)Nc3ccc(F)cc3)C4CCNCC4	1OA	n-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Oc1cc(Cc2ccc(cc2)C#N)nc3n1ncc3C(=O)Nc4ccc(F)cc4	1OB	5-(4-cyanobenzyl)-n-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide
F[C@H]1CNCC[C@@H]1CNc2ccn3ncc(C(=O)Nc4c[nH]c5ncc(cc45)c6ccccc6F)c3n2	1OC	n-[5-(2-fluorophenyl)-1h-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3r,4r)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
C[C@H]1OC(=N[C@@H]1C(=O)N(CCCNC(=O)c2cccc(O)c2O)CCCNC(=O)c3cccc(O)c3O)c4cccc(O)c4O	1OD	(4s,5r)-n,n-bis{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
OC(=O)Cn1c2ccccc2cc1C(=O)Nc3scc(n3)c4ccccc4Cl	1OE	2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]ethanoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5ccc6C=CNC(=O)c6c5)[C@@H](O)[C@H]3O	1OF	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-3,4-bis(oxidanyl)-5-(8-oxidanylidene-7~{h}-2,7-naphthyridin-2-yl)oxolan-2-yl]methyl hydrogen phosphate
CC(=O)OCC/1=C(/N=C[C@@H](C=O)[C@H](C(=O)OC(C)(C)C)[S](=O)(=O)C/1)C(O)=O	1OG	 7-alkylidenecephalosporin dcm-1-10, bound form 
CC(C)(c1ccccc1)c2ccc(O)cc2	1OH	4-(1-methyl-1-phenylethyl)phenol
COc1ccc2C(=O)Nc3sccc3c2c1	1OI	8-methoxy-4~{h}-thieno[2,3-c]isoquinolin-5-one
CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3cnccc3c2)C(=O)N[S](=O)(=O)c4cccc(c4)[S](N)(=O)=O	1OJ	(2r)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinolin-6-ylamino)-n-[(3-sulfamoylphenyl)sulfonyl]ethanamide
CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N[S](=O)(=O)c4ccccc4	1OK	(2r)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-n-(phenylsulfonyl)ethanamide
CC(C)C[C@H](N)[C@@H](O)C[C@@H](C)C(O)=O	1OL	(2r,4s,5s)-5-amino-4-hydroxy-2,7-dimethyloctanoic acid
CN(C)c1ccc(cc1)C(c2ccc(O)cc2)c3ccc(cc3)N(C)C	1OM	4-{bis[4-(dimethylamino)phenyl]methyl}phenol
O=C1CCc2ccccc12	1ON	2,3-dihydro-1h-inden-1-one
Fc1ccc(N[S](=O)(=O)c2ccc(cc2)C(F)(F)F)c(F)c1C(=O)c3c[nH]c4ncc(Cl)cc34	1OO	n-{3-[(5-chloro-1h-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonamide
N[C@@H](Cc1ccc(OCCCCCO)cc1)C(O)=O	1OP	o-(5-hydroxypentyl)-l-tyrosine
Fc1ccc(cc1)[C@H](C#N)c2cccc(n2)C(F)(F)F	1OQ	(2s)-(4-fluorophenyl)[6-(trifluoromethyl)pyridin-2-yl]ethanenitrile
CCCN(CCC)c1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O	1OR	(2r,4ar,6r,7r,7as)-6-[6-(dipropylamino)-9h-purin-9-yl]tetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide
N[C@@H](c1ccc(cc1)C(N)=N)[P](O)(O)=O	1OS	[(r)-amino(4-carbamimidoylphenyl)methyl]phosphonic acid
N[C@@H](c1ccc(cc1)n2cccn2)[P](O)(O)=O	1OT	{(r)-amino[4-(1h-pyrazol-1-yl)phenyl]methyl}phosphonic acid
N[C@@H](c1ccc(NC(N)=N)cc1)[P](O)(O)=O	1OU	[(r)-amino(4-carbamimidamidophenyl)methyl]phosphonic acid
N[C@@H](CCCNC(N)=N)[P](O)(O)=O	1OV	[(1r)-1-amino-4-carbamimidamidobutyl]phosphonic acid
O=C1C=C(Cn2cnc3ccccc23)N=C4C=CC=CN14	1OX	2-(1h-benzimidazol-1-ylmethyl)-4h-pyrido[1,2-a]pyrimidin-4-one
CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c3ccc(Cl)cc3F)C(=O)NCC[C@H](O)CO	1OY	(3s,4r,5s)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-n-[(3s)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-d-prolinamide
CN1C(=O)[C@@H](NC(=O)c2[nH]c3ccccc3c2)N=C(c4ccccc4)c5ccccc15	1OZ	n-[(3s)-1-methyl-2-oxidanylidene-5-phenyl-3h-1,4-benzodiazepin-3-yl]-1h-indole-2-carboxamide
OCCn1cc(CN(Cc2cn(CCO)nn2)Cc3cn(CCO)nn3)nn1	1P0	2,2',2''-[nitrilotris(methanediyl-1h-1,2,3-triazole-4,1-diyl)]triethanol
Cn1cc2NC(=O)c3cc(NC(=O)c4nc(NC(=O)c5nc(NC(=O)[C@H](N)CCNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)c9nc(NC(=O)[C@H](N)CCNC(=O)c1c2)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C	1P1	(22r,51r)-22,51-diamino-5,11,17,28,34,40,46,57-octamethyl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,60,61,64,6 5-docosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~16,19~.1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexaconta-1(58),4(66),6,10( 65),12,16(64),18,27(63),29,33(62),35,39(61),41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32,38,44,50,55-decone
Cn1cc2NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5nc(NC(=O)C[C@@H](N)CNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8cc(NC(=O)c9nc(NC(=O)C[C@@H](N)CNC(=O)c1c2)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C	1P2	(23r,52r)-23,52-diamino-5,11,17,28,34,40,46,57-octamethyl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,60,64-icosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~16,19~.1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexaconta-1(58),4(66),6,10(65),12,16(64),18,27(63),29,33(62),35,39(61),41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32,38,44,50,55-decone
C[C@@H]1CCCN(C1)C(C)=O	1P3	(3r)-1-acetyl-3-methylpiperidine
OCCCn1cc(CN(Cc2cn(CCCO)nn2)Cc3cn(CCCO)nn3)nn1	1P4	3,3',3''-[nitrilotris(methanediyl-1h-1,2,3-triazole-4,1-diyl)]tripropan-1-ol
CCN(CC)C(=O)[C@H]1CCCN(C1)c2cc(ncn2)c3c(N)nn4cccnc34	1P5	(3s)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-n,n-diethylpiperidine-3-carboxamide
C[C@H](Nc1cc(ncn1)c2c(N)nn3cccnc23)c4ccc(F)cc4	1P6	3-(6-{[(1s)-1-(4-fluorophenyl)ethyl]amino}pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
Clc1ccc2CNC(=O)c2c1	1P7	6-chloro-2,3-dihydro-1h-isoindol-1-one
Brc1ccc2CC(=O)Nc2c1	1P8	6-bromo-1,3-dihydro-2h-indol-2-one
CCC[C@@H](CC(O)=O)N1C(=O)N(Cc2cc(Br)cc3NC(=O)Cc23)c4ccccc14	1P9	(3s)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1h-indol-4-yl)methyl]-2-oxo-2,3-dihydro-1h-benzimidazol-1-yl}hexanoic acid
N[C@@H](Cc1ccc(CC(O)=O)cc1)C(O)=O	1PA	4-(carboxymethyl)-l-phenylalanine
C(Cc1ccccc1)/C=C/c2ccccc2	1PB	1,4-diphenyl-2-butene
C1CCN(CC1)C2(CCCCC2)c3ccccc3	1PC	1-(phenyl-1-cyclohexyl)piperidine
CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(OCC(N)=O)cc3[S](=O)(=O)N2)O)c4scnc4	1PD	2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2h-1,2,4-benzothia diazin-7-yl}oxy)acetamide
OCCOCCOCCOCCOCCO	1PE	pentaethylene glycol
CN1CCC(CC1)Oc2ccc(cc2)c3[nH]nc4cccc(OCC5CCCCC5)c34	1PF	4-(cyclohexylmethoxy)-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-2h-indazole
COCCOCCOCCOCCOCCO	1PG	2-(2-{2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethanol
N[S](=O)(=O)c1cccc(c1)c2[nH]nc3ccc(NC(=O)Cc4ccccc4)cc23	1PH	2-phenyl-n-[3-(3-sulfamoylphenyl)-2h-indazol-5-yl]acetamide
N[C@@H](C[C@H]1CCCN(C1)C(N)=N)C=O	1PI	(3r)-3-[(2s)-2-amino-3-oxopropyl]piperidine-1-carboximidamide
COc1ccc(cc1)C2(CC2)C(O)=O	1PJ	1-(4-methoxyphenyl)cyclopropanecarboxylic acid
NC1=Nc2cccc3cccc(N1)c23	1PK	1h-perimidin-2-amine
C[C@H]1CC[C@@H]2C(=C[C@H]3CC(C)(C)C[C@@]123)C(O)=O	1PL	(1s,3as,5ar,8as)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid
COC(=O)N1CCN([C@H](C1)CC(=O)NCc2ccc3OCOc3c2)c4ccnc(n4)n5ccnc5	1PM	methyl (3s)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1h-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
C[C@@H](OC(C)=O)[C@@H](C=O)[C@H]1NC(=CS1)C(=O)OCC=C	1PN	prop-2-en-1-yl (2s)-2-[(2s,3r)-3-(acetyloxy)-1-oxobutan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate
CO[C@H](C/C=C/N(C)C=O)[C@@H](C)C(=O)\C=C\[C@H](C)[C@H](OC)[C@H](C)[C@H]1O[C@H](OC[C@@H]1C)c2ccc(OC)cc2	1PO	n-{(1e,4r,5r,7e,9s,10s,11s)-4,10-dimethoxy-11-[(2s,4s,5s)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododeca-1,7-dien-1-yl}-n-methylformamide
CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(n1)c3ccccc3	1PP	1-(3-tert-butyl-1-phenyl-1h-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea
COc1cc(N[C@@H](C)CCCN)c2ncccc2c1	1PQ	(4s)-n~4~-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1NCNC[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	1PR	phosphoric acid mono-[5-({[5-carbamoyl-3-(5-phosphonooxy-5-deoxy-ribofuranosyl)-3h-imidazol-4-ylamino]-methyl}-amino)-2,3,4-trihydroxy-pentyl] ester
[O-][S](=O)(=O)CCC[n+]1ccccc1	1PS	3-pyridinium-1-ylpropane-1-sulfonate
[Pt++]|1|N[C@@H]2CCCC[C@H]2N|1	1PT	cyclohexane-1(r),2(r)-diamine-platinum(ii)
O=C(Nc1ccccn1)Nc2cccc3C(=O)N4CCC[C@@H]4c23	1PU	1-(5-oxo-2,3,5,9b-tetrahydro-1h-pyrrolo[2,1-a]isoindol-9-yl)-3-pyridin-2-yl-urea
CNC(=O)c1c(oc2cc(N(Cc3ccc(B(O)O)c(F)c3)[S](C)(=O)=O)c(cc12)C4CC4)c5ccc(F)cc5	1PV	[4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P](O)(O)=O)NC(C)=O	1PW	(2s,3r,4e)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](O)(O)=O)[C@H](O)\C=C\CCCCCCCCCCCCC	1PX	(2s,3r,4e)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
OC(=O)C(=O)Cc1ccccc1	1PY	2-oxo-3-phenylpropionic acid
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[P](O)(O)=O)NC(=O)CCCCCCCCCCC	1PZ	(2s,3r,4e)-2-(dodecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
CCCCCCCCCCCCC\C=C/[C@@H](O)[C@H](CO[P](O)(O)=O)NC(=O)CCCCCCC/C=C/CCCCCCCC	1Q0	(2s,3r,4z)-3-hydroxy-2-[(9e)-octadec-9-enoylamino]octadec-4-en-1-yl dihydrogen phosphate
CC(=O)C[C@@H]1CC(=NO1)c2ccc(O)c(F)c2	1Q1	1-[(5s)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one
CC(=O)C[C@H](O)CC(=N)c1ccc(O)c(F)c1	1Q2	(4r,6z)-6-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-6-iminohexan-2-one
O=C1N=CCc2c(N[C@H]3CCC[C@H]3C#N)nc(nc12)c4c[nH]nc4	1Q3	(1r,2s)-2-{[8-oxo-2-(1h-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile
O=C1NC=Cc2c(NC3CCCCC3)ncnc12	1Q4	4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7h)-one
CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C	1Q5	3,6-dimethyl-n-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine
Cc1cc(N)nc(COC[C@H](CN)OCc2cc(C)cc(N)n2)c1	1Q6	6,6'-{[(2s)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
Cc1cc(N)nc(COC[C@@H](CN)OCc2cc(C)cc(N)n2)c1	1Q7	6,6'-{[(2r)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
OCNC(=O)c1ccccc1	1Q8	n-(hydroxymethyl)benzamide
CCOc1c(C)cc(C)cc1CNc2[nH]nnn2	1Q9	n-(2-ethoxy-3,5-dimethylbenzyl)-1h-tetrazol-5-amine
OC(=O)[C@@H](NC(=O)Cc1csc(n1)c2ncc(cc2O)C#N)c3ccccc3	1QA	(2s)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4-yl]acetyl}amino)(phenyl)ethanoic acid
CC(=O)NC1=CCC2=C(CC=C2)C1	1QB	n-(4,7-dihydro-1h-inden-6-yl)acetamide
CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCN[S](C)(=O)=O)c3	1QC	n-{2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5ccc6c(I)cccc6c5)[C@@H](O)[C@H]3O	1QD	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-(5-iodanylisoquinolin-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
N=C(Nc1cccc(CCc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4	1QE	n,n'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-carboximidamide
CCN(CCc1ccc(NC(=N)c2sccc2)cc1)Cc3cccc(NC(=N)c4sccc4)c3	1QF	n-(4-{2-[ethyl(3-{[(e)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
Cn1cc(c2ccnc(c2)[C@H]3COCCN3)c(n1)c4ccc(F)cc4	1QG	(3s)-3-{4-[3-(4-fluorophenyl)-1-methyl-1h-pyrazol-4-yl]pyridin-2-yl}morpholine
CC(C)[C@H](N)[C@@H](O)C[C@@H](Cc1ccccc1)C(O)=O	1QI	(2r,4s,5s)-5-azanyl-6-methyl-4-oxidanyl-2-(phenylmethyl)heptanoic acid
OCc1cc(ccn1)c2c[nH]nc2c3ccc(F)cc3	1QJ	{4-[3-(4-fluorophenyl)-1h-pyrazol-4-yl]pyridin-2-yl}methanol
CCc1cnn2c(NCc3ccc[n+](O)c3)cc(nc12)N4CCCC[C@H]4CCO	1QK	3-[({3-ethyl-5-[(2s)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium
CO[C@@](NC(=O)Cc1sccc1)(C=O)[C@@H]2NC(=C(COC(N)=O)CS2)C(O)=O	1QL	(2r)-5-[(carbamoyloxy)methyl]-2-{(1s)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
Cn1cc(c2ccnc3CNCCOc23)c(n1)c4ccc(F)cc4	1QM	9-[3-(4-fluorophenyl)-1-methyl-1h-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine
CNCc1cc(ccn1)c2cn(C)nc2c3ccc(F)cc3	1QN	1-{4-[3-(4-fluorophenyl)-1-methyl-1h-pyrazol-4-yl]pyridin-2-yl}-n-methylmethanamine
C(Nc1nccc(n1)c2cccnc2)c3ccccc3	1QO	n-benzyl-4-(pyridin-3-yl)pyrimidin-2-amine
CCOC(=O)c1cnn2ccccc12	1QP	ethyl pyrazolo[1,5-a]pyridine-3-carboxylate
CC[C@H](C)C(=O)C(O)=O	1QQ	(3s)-3-methyl-2-oxopentanoic acid
O=C(NCc1ccc(cc1)[S](=O)(=O)N2CCCCC2)c3[nH]c4ccncc4c3	1QR	n-[4-(piperidin-1-ylsulfonyl)benzyl]-1h-pyrrolo[3,2-c]pyridine-2-carboxamide
Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3ccc4nccn4c3)cc2	1QS	n-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-6-carboxamide
CCc1ccc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@@H]4Cc5cccc(CCCCCCCC(=O)N4)c5)c2c1	1QT	(3s)-3-[(1r)-2-{[(4s)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one
O[C@H](CNCc1cccc(c1)C(F)(F)F)[C@H](Cc2ccccc2)NC(=O)C3=CN(C4CCCC4)C(=O)C(=C3)N5CCCC5=O	1QU	1-cyclopentyl-n-[(2s,3r)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide
N[S](=O)(=O)c1sc2c(F)c(F)c(F)c(F)c2n1	1QV	4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide
CCCCCCCCCCCC(=O)OC[C@H](O)CO	1QW	(2r)-2,3-dihydroxypropyl dodecanoate
CCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]	1QX	dodecyl hydrogen (s)-(3-azidopropyl)phosphonate
CCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]	1QY	tetradecyl hydrogen (r)-(3-azidopropyl)phosphonate
CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc(OC)cc(c2)c3cccc4cnccc34	1QZ	6-ethyl-5-{(3s)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3cccc4cnccc34	1R0	6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
CCCCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]	1R1	hexadecyl hydrogen (r)-(3-azidopropyl)phosphonate
OC(=O)c1cc(O)cc(Oc2cccc(c2)[N+]([O-])=O)c1	1R2	3-hydroxy-5-(3-nitrophenoxy)benzoic acid
CCCCCCCCC[S](O)(O)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	1R3	n-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-n~3~-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
N[C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O	1R4	l-gamma-glutamyl-s-[2-(4-nitrophenyl)-2-oxoethyl]-l-cysteinylglycine
OC1=Cc2ccc(cc2NC1=O)c3ccc(F)cc3	1R5	7-(4-fluorophenyl)-3-hydroxyquinolin-2(1h)-one
CCc1ccc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@@H]4Cc5cccc(CCCC[N@@]6C=C(C=CC6=O)C(=O)N4)c5)c2c1	1R6	(12s)-12-[(1r)-2-{[(4s)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione
O=C(NCc1ccc(cc1)[S](=O)(=O)C2CCN(CC2)C3CCOCC3)n4cc5ccncc5c4	1R7	n-(4-{[1-(tetrahydro-2h-pyran-4-yl)piperidin-4-yl]sulfonyl}benzyl)-2h-pyrrolo[3,4-c]pyridine-2-carboxamide
CCc1ccc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@@H]4Cc5cccc(CCCCCCC(=O)N4)c5)c2c1	1R8	(3s)-3-[(1r)-2-{[(4s)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one
Cc1ccc(cc1NC(=O)c2sc(nc2)c3ccccc3Cl)C(=O)NC4CC4	1R9	2-(2-chlorophenyl)-n-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,3-thiazole-5-carboxamide
CCOC(=O)n1ccc2ccc(cc12)C(=O)Nc3cc(ccc3C)C(=O)NC4CC4	1RA	ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl}-1h-indole-1-carboxylate
O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3ccccc23	1RB	1-alpha-d-ribofuranosyl-benzimiazole-5'-phosphate
CCNC(=O)[C@@H]1N(Cc2ccccc12)C(=O)c3cc(Cl)c(O)cc3O	1RC	(1r)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-n-ethyl-2,3-dihydro-1h-isoindole-1-carboxamide
CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NCCCCNC(=O)OCc2scnc2	1RD	n~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-n-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}butyl)-l-valinamide
COc1nc(Nc2ccc(C#N)c(OCCC(C)C)c2)nc(OCCN3CCOCC3)n1	1RE	4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile
OCCOCCO[V](O)(O)(O)O	1RF	vanadium(5+) hydroxide 2-(2-hydroxyethoxy)ethanolate (1:4:1)
C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O	1RG	(4r,5s)-3-({(3s,5s)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1s,2r)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1h-pyrrole-2-carboxylic acid
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c3ccccc3N(Cc4c(OC)ccc5ccccc45)C1=O	1RH	n-{(3s)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-2,3,4,5-tetrahydro-1h-1,5-benzodiazepin-3-yl}-n~2~-methyl-l-alaninamide
O=C(N/N=C/c1oc(Sc2ncccn2)cc1)c3cccc(Oc4ccccc4)c3	1RI	3-phenoxy-~{n}-[(~{e})-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide
CNC[C@@H](Nc1ncnc2c(cccc12)C(N)=O)c3cccc(F)c3	1RJ	4-{[(1s)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(ccc23)C(O)=O)c4ccccc4OC15CCOCC5	1RK	6-methoxy-5-({(3s)-3-[(n-methyl-l-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5h-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid
CCN(CC)CCOc1cccc2OC3=C4NC(=O)\C(=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)\C=C\O[C@@]5(C)Oc6c(C)c(O)c(C4=O)c(C3=Nc12)c6C5=O)C	1RL	benzoxazinorifamycin-2b
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5Oc6cccc(OCCCCN7CCN(CC7)CCn8ccnc8)c6N=C5c4c3C2=O)NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C	1RM	benzoxazinorifamycin-2c
O[C@H]1[C@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C=NCC(O)=O)C(=O)NC2=S	1RN	(e)-n-{[4-oxo-1-(5-o-phosphono-beta-d-arabinofuranosyl)-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl]methylidene}glycine
O=C\1N=C(NCc2sccc2)SC\1=C/c3ccc4ncccc4c3	1RO	(5e)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5h)-one
NC(=O)C1=NC(=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O)F	1RP	6-fluoro-3-oxo-4-(5-o-phosphono-beta-d-ribofuranosyl)-3,4-dihydropyrazine-2-carboxamide
Oc1ccc2nc(n(c3ccnc(N[C@@H]4CCCN(C4)C(=O)C5CC5)n3)c2c1)c6ccc7ccccc7c6	1RQ	cyclopropyl[(3r)-3-({4-[6-hydroxy-2-(naphthalen-2-yl)-1h-benzimidazol-1-yl]pyrimidin-2-yl}amino)piperidin-1-yl]methanone
COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C@@]4(C[C@H]4C=C)C(O)=O)cc(nc2c1)c5ccccc5	1RR	n-(tert-butylcarbamoyl)-3-methyl-l-valyl-(4r)-n-[(1r,2s)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-l-prolinamide
C1CC(CCN1)n2cnc3cnc4[nH]ccc4c23	1RS	1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
NC1=NC(=O)NC=C1C(O)=O	1RT	4-amino-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid
C[C@@H](Oc1c(N)ncc2c1occ2c3cnn(c3)C4CCNCC4)c5c(Cl)ccc(F)c5Cl	1RU	7-[(1r)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(piperidin-4-yl)-1h-pyrazol-4-yl]furo[3,2-c]pyridin-6-amine
NC(=O)c1ccsc1NC(=O)CSc2[nH]ncn2	1RV	2-{[(1h-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide
NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2	1RY	[[(2r,5s)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2	1RZ	lamivudine triphosphate
NC1=NC(=O)N(C=C1)[C@@H]2C[C@@H](O)[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2	1S0	4-amino-1-{2-deoxy-5-o-[(r)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-l-erythro-pentofuranosyl}pyrimidin-2(1h)-one
CCC(CC)(Nc1nc(NC)nc(n1)n2cncn2)C#N	1S1	2-ethyl-2-{[4-(methylamino)-6-(1h-1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino}butanenitrile
Cn1nc(c(Cc2ccccc2)c1C)c3cc(Cl)nc(N)n3	1S2	4-chloranyl-6-[1,5-dimethyl-4-(phenylmethyl)pyrazol-3-yl]pyrimidin-2-amine
OC[C@H]1O[C@@H]2O[P](O)(=O)O[C@@H]2[C@@H](O)[C@@H]1O	1S3	(2r,3ar,5r,6s,7s,7ar)-5-(hydroxymethyl)tetrahydro-3ah-[1,3,2]dioxaphospholo[4,5-b]pyran-2,6,7-triol 2-oxide
C[C@@H](O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(O)=O	1S4	alpha-muramic acid
CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(N)cc2C	1S5	5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium
Cc1onc(c2ccccc2)c1C(=O)N[C@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3	1S6	(2r,4s)-5,5-dimethyl-2-[(1r)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carb oxylic acid
CO[C@@](NC(=O)Cc1sccc1)(C=O)[C@H]2SCC(=C)C(=N2)C(O)=O	1S7	(2r)-2-{(1s)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-methylidene-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(Cc5ccccc5)nc2cc1O	1S8	n-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(O)=O	1S9	[(4-{[4-(benzoylamino)phenyl]amino}-6-methoxyquinazolin-7-yl)oxy]acetic acid
Nc1sc(nn1)[S](N)(=O)=O	1SA	5-amino-1,3,4-thiadiazole-2-sulfonamide
COc1cccc(CC(=O)N\N=C\c2ccc(O)cc2)c1	1SB	n'-[(1e)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@](O)(S)=O)[C@@H](O)[C@H]2O	1SC	5'-o-thiophosphonocytidine
N[S](=O)(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	1SD	(1s)-1,5-anhydro-1-sulfamoyl-d-galactitol
Oc1ccc(cc1[N+]([O-])=O)C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2	1SE	n-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide
[O-][N+](=O)c1cccc(c1)N2CCC(=O)NC2=O	1SF	1-(3-nitrophenyl)dihydropyrimidine-2,4(1h,3h)-dione
COc1cc(cc(c1)C2=CNC(=O)NC2=O)C(=O)Nc3ccc(NC(=O)c4ccccn4)cc3	1SG	n-(4-{[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-methoxybenzoyl]amino}phenyl)pyridine-2-carboxamide
CNCCO[P](O)(O)=O	1SH	2-(methylamino)ethyl dihydrogen phosphate
Fc1cccc(c1)C(=O)N/N=C/c2oc(Sc3ccccn3)cc2	1SI	3-fluoranyl-~{n}-[(~{e})-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide
CCC(CC)O[C@@H]1CC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O	1SJ	(3s,4r,5r)-4-(acetylamino)-3-carbamimidamido-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
NC(=O)c1cccc2c(N[C@H](CN3CCC3)c4ccc(Cl)c(c4)C(F)(F)F)ncnc12	1SK	4-({(1s)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide
CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(C)=O)n2cc(CCCO)nn2)C(O)=O	1SL	(3s,4r,5r)-4-(acetylamino)-3-[4-(3-hydroxypropyl)-1h-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(C)cc(C)n2	1SM	methyl 2-[({[(4,6-dimethylpyrimidin-2-yl)amino]carbonyl}amino)sulfonyl]benzoate
CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(C)=O)n2cc(nn2)[C@H](O)CC)C(O)=O	1SN	(3s,4r,5r)-4-(acetylamino)-3-{4-[(1r)-1-hydroxypropyl]-1h-1,2,3-triazol-1-yl}-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(C)=O)n2cc(nn2)C(C)(C)O)C(O)=O	1SO	(3s,4r,5r)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-1h-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
CCC[C@H](O)CO	1SP	(2s)-pentane-1,2-diol
Nc1nccc2ccccc12	1SQ	isoquinolin-1-amine
C[NH+]1CCC[C@]2(C)CC[C@@H](C[C@@H]12)C(C)=C	1SS	(1r,4as,7s,8ar)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolinium
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6C=NC(=O)c6c7c8cc(O)ccc8n2c7c35	1ST	(5s,6r,7r,9r)-12-hydroxy-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5h,14h-5,9-epoxy-4b,9a,15-triazadibenzo[ b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one
Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F	1SU	n-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide
CC(=C)[C@H]1CC[C@@]2(C)CCC[NH+]=C2C1	1SV	(4as,7s)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydroquinolinium
Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Nc5cccc(c5)C(F)(F)F	1SW	n-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide
CC(C)(C)c1ccc(cc1)C(=O)Nc2nnc3SCCn23	1SX	4-tert-butyl-n-(5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)benzamide
NC1=NC(=O)c2ncn([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@H]4O)n6cnc7c(N)ncnc67)c2N1	1SY	cgamp
CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6nc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C	1SZ	n-[5-[[4-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxidanylidene-propyl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-4-oxidanylidene-butyl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]imidazole-2-carboxamide
Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@@](C#N)(C4=O)C5(C)CC5)c2	1T0	4-[(3r)-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene-pyrrolidin-1-yl]-n-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide
CCCCCCCCCCCCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	1T1	stearoyl adenylate
C[S](=O)(=O)c1ccc(cc1)C(=O)Nc2c(oc3ccc(Cl)cc23)C(O)=O	1T2	5-chloranyl-3-[(4-methylsulfonylphenyl)carbonylamino]-1-benzofuran-2-carboxylic acid
CC(=O)Nc1ccc2ccc3cccc4ccc1c2c34	1T4	n-(pyren-1-yl)acetamide
CC(C)CC(=O)Nc1cc(cc(c1)c2ccc(cc2C(O)=O)C(N)=O)[C@@H]3C[C@](C)(c4ccccc4)c5cc(ccc5N3)C(N)=N	1T5	3'-[(2s,4r)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid
C[C@@]1(C[C@H](Nc2ccc(cc12)C(N)=N)c3cccc(c3)c4ccc(cc4C(O)=O)C(N)=O)c5ccccc5	1T6	5-aminocarbonyl-2-[3-[(2s,4r)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1h-quinolin-2-yl]phenyl]benzoic acid
NC(=N)c1ccc2N[C@@H](C[C@H](c3ccccc3)c2c1)c4cc(N)cc(c4)c5ccccc5C(O)=O	1T7	3'-amino-5'-[(2s,4r)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid
COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O)C(C)C)cc2)Cc3ccc(cc3)c4cccnc4)C(C)(C)C	1T8	methyl [(2s)-1-(2-{3-[(3r,6s,10z)-3-hydroxy-4,7-dioxo-6-(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[P](O)(O)=O)NC(=O)CCCCCCC	1T9	(2s,3r,4e)-3-hydroxy-2-(octanoylamino)octadec-4-en-1-yl dihydrogen phosphate
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO	1TA	triamcinolone acetonide
COC(=O)c1ccccc1[S](=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2	1TB	methyl 2-[4-methoxy-6-methyl-1,3,5-trazin-2-yl(methyl)carbamoylsulfamoyl]benzoate
COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4oc(C)nc4)cc3Cl	1TC	n-[3-chloranyl-4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]-2-methyl-1,3-oxazole-5-carboxamide
OC(=O)c1cccc(c1)\C=C/2C(=O)Nc3ccccc/23	1TD	3-[(e)-(2-oxidanylidene-1h-indol-3-ylidene)methyl]benzoic acid
C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)[C@@H](SC3CN(C3)c4sccn4)[C@@H](N2C1=O)C(O)=O	1TE	tebipenem
CCCCCCCCCCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	1TF	palmitoyl adenylate
Fc1ccc(CSCCN2C(=S)NN=C2c3ccccc3)cc1	1TH	4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1h-1,2,4-triazole-5-thione
Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@](C#N)(C4=O)C5(C)CC5)c2	1TI	4-[(3s)-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene-pyrrolidin-1-yl]-n-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide
Cc1cc(O)c2c(CC(=O)C3=C2C(=O)c4cccc(O)c4C3=O)c1	1TJ	1,8-dihydroxy-3-methyltetraphene-6,7,12(5h)-trione
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]2F	1TK	4-amino-1-{2-deoxy-2-fluoro-5-o-[(r)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-d-arabinofuranosyl}pyrimidin-2(1h)-one
C[C@@H]1O[C@@H]2[C@H](O)[C@@]1(CO[P](O)(O)=O)O[C@H]2N3C=CC(=O)NC3=O	1TL	1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-alpha-l-mannofuranosyl}pyrimidine-2,4(1h,3h)-dione
Nc1n[nH]c(c2ccc(O)cc2)c1c3ccc(O)cc3	1TM	4,4'-(3-amino-1h-pyrazole-4,5-diyl)diphenol
CCCCCCc1ccc(Oc2ccccc2[N+]([O-])=O)c(O)c1	1TN	5-hexyl-2-(2-nitrophenoxy)phenol
C[C@H]1[C@H](CCO[P@](O)(=O)O[P](O)(O)=O)S[C@@H](N1Cc2cnc(C)nc2N)[C@@](C)(O)C(O)=O	1TP	1-(2-{(2s,4r,5r)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1s)-1-carboxy-1-hydroxyethyl]-4-methyl-1,3-thiazolidin-5-yl}ethoxy)-1,1,3,3-tetrahydroxy-1lambda~5~-diphosphox-1-en-2-ium 3-oxide
N[C@@H](Cc1c[nH]c2c(O)c(NC=O)ccc12)C(O)=O	1TQ	6-(formylamino)-7-hydroxy-l-tryptophan
CN(C)Cc1ccn2c(c1)nc(c3ccc(F)cc3)c2c4ccnc(N)n4	1TR	4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
COc1ccc(cc1Cl)[S](=O)(=O)N[C@@H](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[C@H]3C(=O)NCc4ccc(cc4)C(N)=N	1TS	(2s)-n-[(4-carbamimidoylphenyl)methyl]-1-[(2s)-2-[(3-chloro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)methyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide
C[C@@H]1COCCN1C2=N[C@@H]3N(Cc4cncc(Cl)c4)[C@@H](CCN3C(=O)C2)C(F)(F)F	1TT	(8s)-9-[(5-chloranylpyridin-3-yl)methyl]-2-[(3r)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3h-pyrimido[1,2-a]pyrimidin-4-one
Cn1c(C)nc(Cc2cc(F)c(O)c(F)c2)c1O	1TU	4-(3,5-difluoro-4-hydroxybenzyl)-1,2-dimethyl-1h-imidazol-5-ol
C[Se][C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N	1TW	2-amino-9-(2-se-methyl-5-o-phosphono-2-seleno-beta-d-arabinofuranosyl)-1,9-dihydro-6h-purin-6-one
COC(=O)CCCC[C@H](N)C(O)=O	1TX	(2s)-2-amino-7-methoxy-7-oxoheptanoic acid
N[C@@H](CC1=CC(=NCCc2ccccc2)C(=CC1=O)O)C(O)=O	1TY	3-{(3e)-4-hydroxy-6-oxo-3-[(2-phenylethyl)imino]cyclohexa-1,4-dien-1-yl}alanine
Cc1cc(C)c(\C=N\NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(C)c1	1TZ	(2s)-2-azanyl-3-(3h-indol-3-yl)-n-[(e)-(2,4,6-trimethylphenyl)methylideneamino]propanamide
Cc1ncc(Cc2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@H](O)CO)c(N)n1	1U0	2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1r)-1,2-dihydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate
N[S](=O)(=O)c1cc(Cl)sc1C(O)=O	1U1	5-chloro-3-sulfamoylthiophene-2-carboxylic acid
NC(=N)c1ccc2cc(NC(=O)Nc3ccccc3)ccc2c1	1U2	6-[(phenylcarbamoyl)amino]naphthalene-2-carboximidamide
Cc1onc(c2ccccc2Cl)c1C(=O)NCC(O)=O	1U3	n-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N[P](O)(=O)CNC(=O)OCc2ccccc2)C(O)=O	1U4	n-[(s)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-l-phenylalanyl-l-leucine
CC1(C)[C@]2(C)CC[C@]1(OC2=O)C(O)=O	1U5	(1r,4s)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CCN1C(=O)CC(=O)N(CC)C1=S	1U6	1,3-diethyl-2-thioxodihydropyrimidine-4,6(1h,5h)-dione
O[C@@]1(CCN[C@H]2CCCC[C@H]12)c3ccccc3	1U7	(4r,4as,8as)-4-phenyldecahydroquinolin-4-ol
Cc1cccc(C)c1C(=O)OCC(=O)[C@@H](N)CC(O)=O	1U8	(3s)-3-amino-5-[(2,6-dimethylbenzoyl)oxy]-4-oxopentanoic acid
NC(=N)c1ccc2cc(/C=C/c3cccc(CCO)c3)ccc2c1	1U9	6-{(e)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene-2-carboximidamide
Cc1ccc(CSC2=NC3=C(CCC3)C(=O)N2)cc1	1UA	2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4h-cyclopenta[d]pyrimidin-4-one
NC(\C(O)=O)=C(/C=C/C=O)C(O)=O	1UC	(2e)-2-amino-3-[(1e)-3-oxoprop-1-en-1-yl]but-2-enedioic acid
CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[C@H]4O[C@@H](OC)[C@H](O)[C@@H]4OC)c2n1)N	1UD	methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1h-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-3-o-methyl-beta-d-ribo-hexofuranoside
NC1=Nc2[nH]c3cccc(Sc4ccccc4)c3c2C(=O)N1	1UE	2-amino-5-(phenylsulfanyl)-3,9-dihydro-4h-pyrimido[4,5-b]indol-4-one
Cc1[nH]c2N=C(N)NC(=O)c2c1Sc3ccc(c(Cl)c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O	1UF	n-{4-[(2-amino-6-methyl-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-chlorobenzoyl}-l-glutamic acid
NC1=Nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2C(=O)N1	1UG	2-amino-5-(1-naphthylsulfanyl)-3,9-dihydro-4h-pyrimido[4,5-b]indol-4-one
Nc1ncc(c2cnn(c2)C3CCNCC3)c4cc(oc14)c5cccc6ccsc56	1UH	2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1h-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine
COc1cncc(c1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@@](C#N)(C5CC5)C4=O)c2	1UI	4-[(3s)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-n-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide
COC(=O)c1ccc2nc(NC(C)=O)sc2c1	1UJ	methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate
CC(=O)Nc1cn2cc(ccc2n1)c3cnc(N)c(c3)C(F)(F)F	1UK	n-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl}acetamide
CC(=O)N1CCC(CC1)n2cc(cn2)c3cnc(N)c4oc(cc34)c5cccc6nnsc56	1UL	1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1h-pyrazol-1-yl}piperidin-1-yl)ethanone
Cc1c(O)cccc1C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C	1UN	2-[2-hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenyl sulfanyl-butyl]-decahydro-isoquinoline-3-carboxylic acid tert-butylamide
Nc1ncc(c2cnn(c2)[C@H]3CC[C@H](O)CC3)c4c(Cl)c(oc14)c5cccc6nnsc56	1UO	trans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1h-pyrazol-1-yl}cyclohexanol
COc1ccc2ccc(cc2c1OCC(N)=O)C(N)=N	1UP	2-[(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxy]acetamide
CN(O)C(=O)CS[C@@H](c1ccccc1)[P](O)(O)=O	1UQ	[(s)-({2-[hydroxy(methyl)amino]-2-oxoethyl}sulfanyl)(phenyl)methyl]phosphonic acid
OC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2	1UR	4-(4-oxo-4h-chromen-2-yl)benzoic acid
CCCCCCc1ccc(Oc2ccccc2Cl)c(O)c1	1US	2-(2-chloranylphenoxy)-5-hexyl-phenol
CN(C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2	1UT	2-[4-(dimethylamino)phenyl]-4h-chromen-4-one
N[C@@H]1CCN2[C@@H]1COCc3c2c(F)cc4C(=O)C(=CN(C5CC5)c34)C(O)=O	1UV	(3as,4r)-4-amino-13-cyclopropyl-8-fluoro-10-oxo-3a,4,5,6,10,13-hexahydro-1h,3h-pyrrolo[2',1':3,4][1,4]oxazepino[5,6-h]quinoline-11-carboxylic acid
CCOC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2	1UW	ethyl 4-(4-oxo-4h-chromen-2-yl)benzoate
CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCC(C)(C)O)c3	1UX	1-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol
O=C1C=C(Oc2ccccc12)c3ccc(cc3)C#N	1UZ	4-(4-oxo-4h-chromen-2-yl)benzonitrile
[O-][N+](=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2	1V0	2-(4-nitrophenyl)-4h-chromen-4-one
Clc1ccc(cc1)C2=CC(=O)c3ccccc3O2	1V1	2-(4-chlorophenyl)-4h-chromen-4-one
OC[C@H]1C[C@@H](O)CCN1CCc2ccc(Nc3scc(n3)c4ccc(Cl)c(Cl)c4)cc2	1V2	(2r,4s)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol
Clc1ccc2OC(=CC(=O)c2c1)c3ccccc3	1V3	6-chloro-2-phenyl-4h-chromen-4-one
Fc1ccc2OC(=CC(=O)c2c1)c3ccccc3	1V4	6-fluoro-2-phenyl-4h-chromen-4-one
O[C@@H]1CC[C@H](CC1)Nc2nc3ccc(cc3n4ccnc24)C(=O)NC5(CC5)c6ccc(F)cc6	1V5	n-[1-(4-fluorophenyl)cyclopropyl]-4-[(trans-4-hydroxycyclohexyl)amino]imidazo[1,2-a]quinoxaline-8-carboxamide
Nc1scc(n1)c2ccc(Cc3ccccc3)cc2	1V6	4-(4-benzylphenyl)-1,3-thiazol-2-amine
CNC(=O)c1ccc2n([C@@H](CNC(=O)COc3ccccc3C(C)(C)C)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5	1V7	2-(4-bromanyl-3-oxidanyl-phenyl)-1-[(1r)-2-[2-(2-tert-butylphenoxy)ethanoylamino]-1-(3,4-dimethoxyphenyl)ethyl]-n-methyl-benzimidazole-5-carboxamide
O=C1C=C(Oc2ccccc12)c3ccc4OCOc4c3	1V8	2-(1,3-benzodioxol-5-yl)-4h-chromen-4-one
CC[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccc3	1V9	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-n-[(1s)-1-phenylpropyl]propanamide
OC[C@H](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2	1VA	n-[(2s)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)[S](N)(=O)=O	1VB	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-n-[(1s)-1-(4-sulfamoylphenyl)ethyl]propanamide
COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2	1VC	methyl n-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]-l-phenylalaninate
C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)n4ccnc4	1VD	n-{(1s)-1-[4-(1h-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
Nc1nonc1C(=O)c2cccc(OCc3[nH]c4ccccc4n3)c2	1VE	(4-azanyl-1,2,5-oxadiazol-3-yl)-[3-(1h-benzimidazol-2-ylmethoxy)phenyl]methanone
CN1CCN(CC1)C(=O)c2ccc(cc2)C3=CC(=O)c4ccccc4O3	1VF	2-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-4h-chromen-4-one
O=C1C=C(Oc2ccccc12)c3ccc(cc3)c4[nH]nnn4	1VG	2-[4-(1h-tetrazol-5-yl)phenyl]-4h-chromen-4-one
COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3[nH]c(SC)nc3c4ccc(F)cc4)c1	1VI	3-(2,5-dimethoxyphenyl)-~{n}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{h}-imidazol-5-yl]pyridin-2-yl]propanamide
CCOC(=O)COc1cccc(c1)C(=O)c2nonc2N	1VJ	ethyl 2-[3-[(4-azanyl-1,2,5-oxadiazol-3-yl)carbonyl]phenoxy]ethanoate
Nc1nonc1C(=O)c2ccccc2	1VK	(4-azanyl-1,2,5-oxadiazol-3-yl)-phenyl-methanone
O[C@@H]1C(=O)N(CN2CCN(CC2)Cc3ccc4OCOc4c3)c5ccccc15	1VL	(3s)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1,3-dihydro-2h-indol-2-one
Cc1cc2nc(n(c3ccc4c(N)nc(N)nc4c3)c2cc1C)c5sccn5	1VM	7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1h-benzimidazol-1-yl]quinazoline-2,4-diamine
Cc1cc2nc(n(c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C)c5sccn5	1VN	6-chloro-7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1h-benzimidazol-1-yl]quinazoline-2,4-diamine
Cc1cc2nc(n(c3ccc4c(N)nc(N)nc4c3)c2cc1C)c5cscn5	1VO	7-[5,6-dimethyl-2-(1,3-thiazol-4-yl)-1h-benzimidazol-1-yl]quinazoline-2,4-diamine
CC(=O)NCCCC[C@H](NC(=O)CNC(=O)Cc1ccccc1)C(O)=O	1VP	n-(phenylacetyl)glycyl-n~6~-acetyl-l-lysine
Cc1ncc(n1CCO[S](N)(=O)=O)[N+]([O-])=O	1VQ	2-(2-methyl-5-nitro-1h-imidazol-1-yl)ethyl sulfamate
CC(C)[C@H](N)CC(O)=O	1VR	(3r)-3-amino-4-methylpentanoic acid
CCNC(=O)c1c(NC(=O)CNCCc2c[nH]c3ccccc23)scc1c4ccccc4	1VS	n-ethyl-2-({n-[2-(1h-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide
O=C(CCNCc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4	1VT	n-benzyl-2-[(n-benzyl-beta-alanyl)amino]-4-phenylthiophene-3-carboxamide
CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	1VU	propionyl coenzyme a
OC(=O)[C@H]1CCCC[C@H]1C(=O)N2CCc3ccccc3[C@H]2CN4C(=O)c5ccccc5C4=O	1VV	(1s,2r)-2-{[(1s)-1-[(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1h)-yl]carbonyl}cyclohexanecarboxylic acid
O=C([C@@H]1CCCC[C@@H]1c2[nH]nnn2)N3CCc4ccccc4[C@H]3CN5C(=O)c6ccccc6C5=O	1VW	2-{[(1s)-2-{[(1r,2s)-2-(1h-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1h-isoindole-1,3(2h)-dione
Cc1cccc2[C@@H](CN3Cc4ccccc4C3=O)N(CCc12)C(=O)[C@@H]5CCCC[C@@H]5C(O)=O	1VX	(1s,2r)-2-{[(1s)-5-methyl-1-[(1-oxo-1,3-dihydro-2h-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1h)-yl]carbonyl}cyclohexanecarboxylic acid
CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1	1VY	1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2h)-yl)-d-ribitol
C1CCN(C1)CCc2ccc(cc2)N3CCC(CC3)N4CCCC4	1VZ	4-(pyrrolidin-1-yl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}piperidine
NC1=N[C@]2(CCOC[C@H]2O1)c3cccc(c3)c4cncnc4	1W0	(3as,7ar)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4h-pyrano[4,3-d][1,3]oxazol-2-amine
NC1=N[C@]2(CCN(C[C@H]2O1)c3ncccc3C#N)c4ccc(F)cc4F	1W1	2-[(3ar,7ar)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4h)-yl]pyridine-3-carbonitrile
NC1=N[C@]2(CN(CC[C@H]2O1)c3ncccc3C#N)c4ccc(F)cc4F	1W2	2-[(3as,7ar)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4h)-yl]pyridine-3-carbonitrile
Cc1cc(\C=C\C2=C(C)c3ccc(O)cc3OC2=O)cc(C)c1O	1W3	7-hydroxy-3-[(e)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-4-methyl-2h-chromen-2-one
CN(C)c1cc(/C=C/c2cc(C)c(O)c(C)c2)cc(c1)C(=O)Sc3ccc(F)cc3	1W4	s-(4-fluorophenyl) 3-(dimethylamino)-5-[(e)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate
Nc1nc(O)c(cc1[N+]([O-])=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	1W5	(1r)-1-(6-amino-2-hydroxy-5-nitropyridin-3-yl)-1,4-anhydro-2-deoxy-5-o-phosphono-d-erythro-pentitol
CCOC(=O)NC(=O)c1ccsc1NC(=O)c2sc3ccccc3n2	1W6	ethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]thiophen-3-yl}carbonyl)carbamate
CN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12	1W7	n-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide
CCO\N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)Sc3scc(n3)c4cc[n+](C)cc4)\c5nsc(N)n5	1W8	ceftaroline
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H](CO)C(O)=O)c1O	1W9	(2r)-2-[(e)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-oxidanyl-propanoic acid
Nc1[nH]c2[n+](cc[n+]2c(O)n1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	1WA	2-amino-8-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-4-hydroxy-1h-imidazo[1,2-a][1,3,5]triazine-5,8-diium
COc1cc(cc(c1)C(O)=O)C(O)=O	1WB	5-methoxybenzene-1,3-dicarboxylic acid
Cc1[nH]ncc1c2ccccc2Cl	1WC	4-(2-chlorophenyl)-5-methyl-1h-pyrazole
OC(=O)c1ncccc1S	1WD	3-sulfanylpyridine-2-carboxylic acid
C[C@H](N)Cc1ccccc1	1WE	(2s)-1-phenylpropan-2-amine
CN[C@@H](C)Cc1ccc(O)cc1	1WF	4-[(2s)-2-(methylamino)propyl]phenol
OC1=CC(=O)C(=CC1=O)O	1WG	2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
COCCN1Cc2nc(C)c(CN)c(c3ccc(Cl)cc3Cl)c2C1=O	1WH	3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-6,7-dihydro-5h-pyrrolo[3,4-b]pyridin-5-one
CCC(CC)N1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F	1WI	1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione
CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[C@H]4O[C@@H](OC)[C@H](OC)[C@@H]4O)c2n1)N	1WJ	methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1h-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-2-o-methyl-beta-d-ribo-hexofuranoside
CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[C@H]4O[C@@H](OC)[C@H](O)[C@@H]4O)c2n1)N	1WK	methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1h-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-beta-d-ribo-hexofuranoside
Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[C@@H](Cc3[nH]cnc3)C(=O)NO	1WL	nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-n-hydroxy-l-histidinamide
Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[C@@H]([C@@H](O)c3ccc(O)cc3)C(=O)NO	1WM	(betas)-nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-n,beta-dihydroxy-l-tyrosinamide
C[C@@](O)([C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO)c3ccc(O)cc3	1WN	(betas)-nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-n,beta-dihydroxy-beta-methyl-l-tyrosinamide
CC(C)C1=CC2=CC(=O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O	1WO	(5beta)-11-hydroxyabieta-7,9(11),13-triene-6,12-dione
NC1=N[C@]2(CCCC[C@H]2O1)c3cccc(c3)c4cncc(Cl)c4	1WP	(3ar,7ar)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
C[C@@H]1Oc2ccc(CN3CCC(=CC3)c4ccc(Cl)cc4)cc2NC1=O	1WQ	(2s)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2h)-yl]methyl}-2-methyl-2h-1,4-benzoxazin-3(4h)-one
OC(=O)[C@H]1CCCN(CCC=C(c2ccccc2)c3ccccc3)C1	1WR	(3s)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid
NCCCNC(=O)c1n[nH]c2c1CCc3n[nH]c(Nc4cccc(F)c4)c23	1WS	n-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-2,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide
CCN1c2ncccc2N(C)C(=O)c3cc(CCOc4ccn(O)c5ccccc45)cnc13	1WT	11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethyl]dipyrido[3,2-[1,4]diazepin-6-one
NCc1ccc(Oc2ccc3COB(O)c3c2)c(F)c1	1WU	6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1(3h)-ol
CCCCCC\C=C/CCCCCC(=O)OC[C@@H](O)CO	1WV	(2s)-2,3-dihydroxypropyl (7z)-tetradec-7-enoate
OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(I)cc2	1WW	{5-chloro-2-[(4-iodobenzyl)carbamoyl]phenoxy}acetic acid
OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(F)c(F)c(Br)c(F)c2F	1WX	{2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
CCC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34)c1	1WY	n-(3-{[5-chloro-4-(1h-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide
CN(C)c1cc(/C=C/c2cc(C)c(O)c(C)c2)cc(c1)C(O)=O	1WZ	3-(dimethylamino)-5-[(e)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoic acid
N[C@@H](CCCCC=C)C(O)=O	1X0	(2s)-2-aminooct-7-enoic acid
OC(=O)N1CCc2ccccc2C1	1X1	3,4-dihydroisoquinoline-2(1h)-carboxylic acid
S=C=NCCCCCCc1ccccc1	1X2	6-isothiocyanatohexylbenzene
O=C(N[C@H]1CCCCCCC[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)N4CCc5ccccc5C4)C(=O)N[S](=O)(=O)C6CC6)OC7CCCC7	1X3	(2r,6s,13ar,14ar,16as)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 3,4-dihydroisoquinoline-2(1h)-carboxylate
O[C@@H]1CC[C@@H](CO[P](O)(O)=O)O1	1X4	2,3-dideoxy-5-o-phosphono-alpha-d-ribofuranose
CN(Cc1cccnc1)c2ccc(NC(=O)C3CC3)c(c2)C(O)=O	1X5	2-[(cyclopropylcarbonyl)amino]-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid
N/C=C/C(=O)OC[C@H](N)C(O)=O	1X6	o-[(2e)-3-aminoprop-2-enoyl]-l-serine
NC(=O)c1cnc(N)c2cc(Br)sc12	1X7	4-amino-2-bromothieno[3,2-c]pyridine-7-carboxamide
NC(=O)c1sc2c(cnc(N)c2c1)C(N)=O	1X8	4-aminothieno[3,2-c]pyridine-2,7-dicarboxamide
C\C=C\C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O	1X9	cerulenin
Cc1noc(N)c1c2ccccc2	1XA	3-methyl-4-phenyl-1,2-oxazol-5-amine
Cc1sc2c3c(C)noc3[C@H](CC(N)=O)N=C(c4ccc(Cl)cc4)c2c1C	1XB	2-[(6s)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)[n+]2ccn3cc(ccc23)C(=O)NCc4ccc(cc4)[S](=O)(=O)c5cc(F)cc(F)c5	1XC	6-({4-[(3,5-difluorophenyl)sulfonyl]benzyl}carbamoyl)-1-(5-o-phosphono-beta-d-ribofuranosyl)imidazo[1,2-a]pyridin-1-ium
Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3ccn4ccnc4c3)cc2	1XD	n-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-7-carboxamide
CC(C)(CO[P](O)(=O)O[P](O)(=O)OCc1oc(n2cnc3c(N)ncnc23)c(O)c1O[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N/C=C/SCC(O)O	1XE	[5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)furan-2-yl]methyl (3r)-4-{[3-({(e)-2-[(2,2-dihydroxyethyl)sulfanyl]ethenyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate
NC(=O)SCC(=O)Nc1ccccc1C(O)=O	1XF	2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid
C\C=C\C\C=C\CCC(=O)[C@H](O)CC(N)=O	1XG	(3r,7e,10e)-3-hydroxy-4-oxododeca-7,10-dienamide
C[C@@H]1CC[C@@]2(C)[C@H](CCCC2=C)[C@@]1(C)CC3=CC(=O)C=CC3=O	1XH	2-{[(1s,2r,4as,8ar)-1,2,4a-trimethyl-5-methylidenedecahydronaphthalen-1-yl]methyl}cyclohexa-2,5-diene-1,4-dione
CC(=O)N[C@H]1CN2[C@H](CSC2=NCc3ccccc3)[C@@H](O)[C@@H]1O	1XI	~{n}-[(3~{z},6~{s},7~{r},8~{r},8~{a}~{s})-7,8-bis(oxidanyl)-3-(phenylmethyl)imino-1,5,6,7,8,8~{a}-hexahydro-[1,3]thiazolo[3,4-a]pyridin-6-yl]ethanamide
CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)N[S](=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc6ccccc6)c(c4)[S](=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7	1XJ	4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-n-[(4-{[(2r)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide
Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@@](CO)(C5CC5)C4=O)c2	1XK	4-[(3s)-3-cyclopropyl-3-(hydroxymethyl)-2-oxidanylidene-pyrrolidin-1-yl]-n-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide
OC[C@@H](O)[C@@H](O)[C@H](O)CN1C=C(CO)N=C2C(=O)NC(=O)N=C12	1XL	1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4-dihydropteridin-8(2h)-yl]-d-arabinitol
NC1=NC(=S)Nc2[nH]ncc12	1XM	4-amino-1,7-dihydro-6h-pyrazolo[3,4-d]pyrimidine-6-thione
Nc1[nH]c(N)c2ccccc12	1XN	2h-isoindole-1,3-diamine
O=C(CCc1ccccc1)N(CC2=Nc3ccccc3C(=O)N2)Cc4sccc4	1XO	n-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-n-(thiophen-2-ylmethyl)propanamide
COc1cc(Cl)c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(F)cc3)C#N	1XP	4-chloro-5-cyano-n-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide
Fc1ccc(cc1)C(=O)C2CCN(CC2)CC(=O)N(CC3=NC4=C(COCC4)C(=O)N3)Cc5sccc5	1XQ	2-[4-(4-fluorobenzoyl)piperidin-1-yl]-n-[(4-oxo-3,5,7,8-tetrahydro-4h-pyrano[4,3-d]pyrimidin-2-yl)methyl]-n-(thiophen-2-ylmethyl)acetamide
C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1	1XR	bupropion
OC(=O)c1oc(cc1)c2ccc(F)c(Cl)c2	1XS	5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid
Cc1cccc(c1)n2nc(cc2c3ccc(OCc4ccc(cc4)c5oc(cc5)C(O)=O)cc3)C(O)=O	1XT	5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]oxy}phenyl)-1-(3-methylphenyl)-1h-pyrazole-3-carboxylic acid
OC(=O)c1oc(cc1)c2ccc(c(Cl)c2)C(=S)NCc3ccc(cc3)c4ccnn4c5ccc(Cl)c(Cl)c5	1XU	5-[3-chloro-4-({4-[1-(3,4-dichlorophenyl)-1h-pyrazol-5-yl]benzyl}carbamothioyl)phenyl]furan-2-carboxylic acid
[O-][N+](=O)c1cc(ccc1NC2CCOCC2)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)CC5=C(CCOC5)c6ccc(Cl)cc6	1XV	4-(4-{[4-(4-chlorophenyl)-5,6-dihydro-2h-pyran-3-yl]methyl}piperazin-1-yl)-n-{[3-nitro-4-(tetrahydro-2h-pyran-4-ylamino)phenyl]sulfonyl}benzamide
OC(=O)[C@@H]1CN2[C@@H](CN1)C[C@@H]3C[C@H]23	1XW	(1as,4s,6ar,7as)-octahydro-1h-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxylic acid
C[C@H]1OC(=C(O)C1=O)C	1XX	(2r)-4-hydroxy-2,5-dimethylfuran-3(2h)-one
N[C@@H]1CCOc2ccccc12	1XY	(4r)-3,4-dihydro-2h-chromen-4-amine
CCC(=O)Nc1cc(cc(c1)c2[nH]nc3ccccc23)C(=O)NCc4cn(nn4)[C@@H]5CCCC[C@H]5OC	1XZ	3-(2~{h}-indazol-3-yl)-~{n}-[[1-[(1~{r},2~{r})-2-methoxycyclohexyl]-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3C[C@@H]4C[C@@H]4N3C[C@H]2C(=O)N[C@@H]5CCOc6ccccc56	1Y0	(4s,6ar,7as)-5-{(2s)-2-cyclohexyl-2-[(n-methyl-l-alanyl)amino]acetyl}-n-[(4r)-3,4-dihydro-2h-chromen-4-yl]octahydro-1h-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxamide
CN(C)CCOc1cccc(c1CN2CCN(CC2)c3ccc(C(=O)N[S](=O)(=O)c4ccc(NCC5CCOCC5)c(c4)[N+]([O-])=O)c(Oc6ccc7[nH]ccc7c6)c3)c8ccc(Cl)cc8	1Y1	4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2-yl}methyl)piperazin-1-yl]-2-(1h-indol-5-yloxy)-n-({3-nitro-4-[(tetrahydro-2h-pyran-4-ylmethyl)amino]phenyl}sulfonyl)benzamide
N[C@@H](C1CCC(F)(F)CC1)C(O)=O	1Y2	(2s)-amino(4,4-difluorocyclohexyl)ethanoic acid
CCO[C@@H]1C[C@@H]2CN[C@@H](CN2C1)C(O)=O	1Y3	(3s,7r,8ar)-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
OC(=O)[C@@H]1CN2CCC[C@@H]2CN1	1Y4	(3s,8ar)-octahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
N[C@@H]1CCCc2ccccc12	1Y5	(1r)-1,2,3,4-tetrahydronaphthalen-1-amine
OC(=O)c1ccc(F)cc1	1Y6	4-fluorobenzoic acid
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	1Y7	(2r,3r,4s,5r,6s)-2,3,4,5,6,7-hexahydroxyheptyl dihydrogen phosphate
C[As](C)(C)CCO	1Y8	2-(trimethyl-lambda~5~-arsanyl)ethanol
CC(C)=CC[C@@]1(C=O)C=C(CO)C[C@@H]1O	1Y9	vibralactone, bound form
NC1=NC2=C(N[C@@H](CN2)CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1	1YA	n-{4-[{[(6s)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}(formyl)amino]benzoyl}-l-glutamic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P](O)(=O)O[C@@H]3[C@@H]4O)O[C@H]5n6cnc7c(N)ncnc67	1YC	2-amino-9-[(1r,3r,6r,8r,9r,11s,14r,16r,17r,18r)-16-(6-amino-9h-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxido-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1.1~6,9~]octadec-8-yl]-1,9-dihydro-6h-purin-6-one
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H]4CO[P](O)(=O)O[C@@H]5[C@@H](O)[C@@H](O[C@H]5CO[P](O)(=O)O[C@@H]4[C@H]3O)n6cnc7c(N)ncnc67	1YD	2-amino-9-[(2r,3r,3ar,5s,7as,9r,10r,10ar,12r,14as)-9-(6-amino-9h-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2h,7h-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6h-purin-6-one
Cc1ccc2C(=O)c3cccc(CC(O)=O)c3Oc2c1C	1YE	(5,6-dimethyl-9-oxo-9h-xanthen-4-yl)acetic acid
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](NC=O)[C@@H]1O	1YF	 [(2r,3r,4s,5s,6r)-4-formamido-6-methyl-3,5-bis(oxidanyl)oxan-2-yl] [[(2r,3s,5r)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
C[C@H](C(=O)Nc1sc(SCc2oc(cn2)C(C)(C)C)cn1)c3ccccc3	1YG	(2s)-n-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-phenylpropanamide
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCOc5ccccc45	1YH	(3s,8ar)-n-((r)-chroman-4-yl)-2-((s)-2-cyclohexyl-2-((s)-2-(methylamino)propanamido)acetyl)octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
CS[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)cc3)c2	1YI	n-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2s,3r,4r,5s,6r)-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
NC1=NC2=C(N[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1	1YJ	n-[4-({[(6r)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-l-glutamic acid
COc1cc(cc(OC)c1OC)C2=CC3=C(C[C@@]4(O)[C@@](C)(CC[C@@]5(O)C(C)(C)C=CC(=O)[C@]45C)O3)C(=O)O2	1YK	territrem b
C[C@H]1COC2=C1C(=O)C(=O)c3c2ccc4c(C)cccc34	1YL	dihydrotanshinone i
CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cncc(c3)C(O)=O	1YM	6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid
CC[C@@H](C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4	1YN	2-[(2r)-butan-2-yl]-4-{4-[4-(4-{[(2r,4s)-2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3h-1,2,4-triazol-3-one
Cc1ccccc1CSc2nncn2N	1YO	3-[(2-methylbenzyl)sulfanyl]-4h-1,2,4-triazol-4-amine
CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cncc(c3)C4=NNC(=O)O4	1YP	1-ethyl-3-{5'-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridin-6-yl}urea
Clc1ccc(Oc2cccc(\C=C\C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1	1YQ	(2e)-3-(3-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
Clc1ccc(Oc2cc(Br)cc(/C=C/C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1	1YR	(2e)-3-(3-bromo-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
CC(C)(C)c1cccc(CN[C@H]2C[S@](=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1	1YS	(1r,3s,4s,5r)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2h-thiopyran-4-ol 1-oxide
COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc(F)c1N)C(F)(F)F	1YT	(1r,3s,4s,5r)-3-(4-amino-3-fluoro-5-{[(2r)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2h-thiopyran-4-ol 1-oxide
CC(C)(C)c1cccc(CN[C@H]2C[S@@](=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1	1YU	(1s,3s,4s,5r)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2h-thiopyran-4-ol 1-oxide
CC(C)[S](=O)(=O)NC[C@H](C)c1ccc(cc1)c2ccc(cc2)C#N	1YV	n-[(2r)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide
CC(=O)NC[C@@H]1CC(=NO1)c2ccc(N3CCCC3)c(F)c2	1YW	n-({(5s)-3-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)acetamide
CC(C)[S](=O)(=O)NC[C@@H]1CC(=NO1)c2ccc(N3CC[C@@H](C3)NC(C)=O)c(F)c2	1YX	n-[(3s)-1-{2-fluoro-4-[(5s)-5-{[(propan-2-ylsulfonyl)amino]methyl}-4,5-dihydro-1,2-oxazol-3-yl]phenyl}pyrrolidin-3-yl]acetamide
C[C@H]1COCCN1C[C@H]2CN(CCN2c3ccc(cc3)[C@@](C)(O)C(F)(F)F)[S](=O)(=O)c4sccc4	1YY	(2r)-1,1,1-trifluoro-2-{4-[(2s)-2-{[(3s)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol
CCOc1ccc2cccc(n3cc(NC(N)=O)c(n3)C(N)=O)c2c1	1YZ	4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1h-pyrazole-3-carboxamide
CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sc4cc(ccc4n3)C(O)=O	1Z0	n-methyl-d-phenylalanyl-n-{(1s)-4-carbamimidamido-1-[(6-carboxy-1,3-benzothiazol-2-yl)carbonyl]butyl}-l-prolinamide
CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=S)NC)NC(=O)[C@H](Cc1ccccc1)N[S](=O)(=O)N(C)C	1Z1	n-(dimethylsulfamoyl)-l-phenylalanyl-n-[(1s,2s)-2-hydroxy-4-{[(2s)-2-methylbutyl]amino}-1-(2-methylpropyl)-4-oxobutyl]-n~6~-(methylcarbamothioyl)-l-lysinamide
Cc1n[nH]cc1c2ccc(F)cc2	1Z6	4-(4-fluorophenyl)-3-methyl-1h-pyrazole
COC(=O)[C@H](Cc1ccccc1)O[P](O)(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C	1Z7	n-(3-methylbutanoyl)-l-valyl-n-{(1s)-1-[(r)-[(1r)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl}-l-valinamide
FC(F)(F)c1n[nH]cc1c2ccccc2	1Z8	4-phenyl-3-(trifluoromethyl)-1h-pyrazole
NCC(=O)N[C@@H](Cc1ccccc1)C(=O)C=[N+]=[N-]	1ZB	n-[(1s)-1-benzyl-3-diazen-1-iumylidene-2-oxopropyl]glycinamide
COc1cccc(c1)C(=O)c2nonc2N	1ZC	(4-azanyl-1,2,5-oxadiazol-3-yl)-(3-methoxyphenyl)methanone
CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC	1ZD	n-{(2s)-2-[(n-acetyl-l-threonyl-l-isoleucyl)amino]hexyl}-l-norleucyl-l-glutaminyl-n~5~-[amino(iminio)methyl]-l-ornithinamide
CC(C)[C@H](NC(=O)CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)[P](O)(O)=O	1ZG	n-(3-carboxypropanoyl)-l-valyl-n-{(1r)-1-[(s)-hydroxy(oxido)phosphanyl]-2-phenylethyl}-l-prolinamide
CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)COc3cccc4ccccc34)C(=O)NCc5ccccn5	1ZK	4-[(2r)-3-{[(1s,2s,3r,4s)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-4-({(1s,2r)-2-methyl-1-[(pyridin-2-ylmethyl)carba moyl]butyl}carbamoyl)hexyl]amino}-2-{[(naphthalen-1-yloxy)acetyl]amino}-3-oxopropyl]-1h-imidazol-3-ium
CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@H](N)[C@H](C)C(O)=O	1ZN	(2s,3s,4e,6e,8s,9s)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
Oc1cc(c2ccc(F)cc2)c(nc1O)c3ccc(F)cc3	1ZQ	5,6-bis(4-fluorophenyl)pyridine-2,3-diol
CC(=O)N[C@@H](CS)C(O)=O	1ZT	n-acetyl-l-cysteine
NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCc3ccccc3)N[C@H](O)CCCCCCCN[C@H](O)C1=O	1ZV	amino({3-[(3r,5r,14s,16s,21ar)-5,14-dihydroxy-1,4,17-trioxo-16-(2-phenylethyl)icosahydro-1h-pyrrolo[1,2-d][1,4,7,11]tetraazacyclononadecin-3-yl]propyl}amino)methaniminium
S=CNCc1ccc(cc1)C#N	1ZW	n-[(4-cyanophenyl)methyl]methanethioamide
CCCCCCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	1ZZ	5'-o-[(s)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine
N[C@@H](Cc1ccc(Cl)cc1)C(O)=O	200	4-chloro-l-phenylalanine
NC(=O)c1cc(cc(c1)c2ccc(cc2)c3ccccc3)C(O)=O	201	3-amido-5-biphenyl-benzoic acid
O[Br](=O)=O	202	bromic acid
O=C1N[S](=O)(=O)Nc2nc[nH]c12	203	1,5-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3h)-one 2,2-dioxide
CCOC(=O)c1cnc(N)nc1O	204	2-amino-4-hydroxypyrimidine-5-carboxylic acid ethyl ester
OC(=O)c1ccc2nc(oc2c1)c3c(Cl)cccc3Cl	205	2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
Nc1cc2[nH]cnc2c(OCC3CCCCC3)n1	207	1-amino-6-cyclohex-3-enylmethyloxypurine
CCO[C@@H](Cc1ccc2n(Cc3nc(oc3C)c4ccccc4Cl)ccc2c1)C(O)=O	208	(2s)-3-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1h-indol-5-yl)-2-ethoxypropanoic acid
CN1C(=O)N(C)c2[nH]c(N)nc2C1=O	209	8-amino-1,3-dimethyl-3,7-dihydropurine-2,6-dione
CCn1ncc2c(NC3CCOCC3)c(cnc12)C(=O)NCc4ccccc4	20A	1-ethyl-n-(phenylmethyl)-4-(tetrahydro-2h-pyran-4-ylamino)-1h-pyrazolo[3,4-b]pyridine-5-carboxamide
Oc1cccc(c1)C2=CC(=O)c3ccccc3O2	20B	2-(3-hydroxyphenyl)-4h-chromen-4-one
Cc1cccc2C(=O)N(c3ccc(C(O)=O)c(O)c3)C(=O)c12	20C	2-hydroxy-4-(4-methyl-1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)benzoic acid
Fc1ccc(cc1)C2=CC(=O)c3ccccc3O2	20D	2-(4-fluorophenyl)-4h-chromen-4-one
CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	20E	(2beta,3beta,5beta,22r)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one
OC1=CC(=C(NC1=O)c2ccc(cc2)c3[nH]nnn3)c4ccc(F)cc4	20F	5-(4-fluorophenyl)-3-hydroxy-6-[4-(1h-tetrazol-5-yl)phenyl]pyridin-2(1h)-one
SCCCC(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl	20G	n-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sulfanylbutanamide
SCCNC(=O)C1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl	20H	1-[(2,4-dichlorophenoxy)acetyl]-n-(2-sulfanylethyl)piperidine-4-carboxamide
CC1=Nc2ccc(Cl)cc2[S](=O)(=O)N1	20J	7-chloro-3-methyl-2h-1,2,4-benzothiadiazine 1,1-dioxide
CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1Cl	20K	2-chloro-n~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-n~1~,n~1~-dimethylbenzene-1,4-diamine
[NH3+]Cc1ccc(Oc2ccccc2)cc1	20L	(4-phenoxyphenyl)methylazanium
O=[S]1(=O)NC(=Nc2ccncc12)NCc3ccc(cc3)[S](=O)(=O)N4CCC(CC4)N5CCCC5	20M	n-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2h-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide
CC(=O)Nc1ccc(NC(=O)C2CC2)cc1	20N	n-[4-(acetylamino)phenyl]cyclopropanecarboxamide
O=C(Nc1ccc(cc1)[S](=O)(=O)c2ccccc2)[C@H]3C[C@@H]3c4cccnc4	20O	(1s,2s)-n-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropanecarboxamide
O=C(Nc1ccncc1)[C@H]2C[C@@H]2c3ccccc3	20P	(1s,2s)-2-phenyl-n-(pyridin-4-yl)cyclopropanecarboxamide
CC(=O)N1CCC[C@@H](C1)[C@]2(Cc3cccc(Cl)c3)C(=O)Nc4cc(Cl)ccc24	20Q	(3s)-3-[(3r)-1-acetylpiperidin-3-yl]-6-chloro-3-(3-chlorobenzyl)-1,3-dihydro-2h-indol-2-one
O=C(NCc1ccc(cc1)[S](=O)(=O)c2ccccc2)c3cnc4n[nH]cc4c3	20R	n-[4-(phenylsulfonyl)benzyl]-2h-pyrazolo[3,4-b]pyridine-5-carboxamide
CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	20S	beta-d-fructofuranosyl 6-o-octanoyl-alpha-d-glucopyranoside
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2ncc3cc(cnc23)C(=O)NCc4ccc(cc4)[S](=O)(=O)c5cccc(c5)C(F)(F)F	20T	1-(5-o-phosphono-beta-d-ribofuranosyl)-n-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-1h-pyrazolo[3,4-b]pyridine-5-carboxamide
CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]13C(=O)Nc4cc(Cl)ccc34)C(=O)Nc5ccc(cc5)C(N)=O	20U	(2's,3r,4's,5'r)-n-(4-carbamoylphenyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
Cc1nc(N=Nc2cc3c(cc(cc3[S](O)(=O)=O)[N+]([O-])=O)c(c2)[S](O)(=O)=O)c(CO[P](O)(O)=O)c(C=O)c1O	20V	3-[(e)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]-7-nitronaphthalene-1,5-disulfonic acid
COc1cc(ccc1NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@]3([C@H]2c4cccc(Cl)c4F)C(=O)Nc5cc(Cl)sc35)C(N)=O	20W	(2s,3r,4r,5r)-n-(4-carbamoyl-2-methoxyphenyl)-2'-chloro-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5'-oxo-4',5'-dihydrospiro[pyrrolidine-3,6'-thieno[3,2-b]pyrrole]-5-carboxamide
OC[C@H]1O[C@@H](NC(=S)N\N=C\c2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O	20X	n-({(2e)-2-[(4-fluorophenyl)methylidene]hydrazino}carbonothioyl)-beta-d-glucopyranosylamine
CC(=O)Nc1ccc(cc1)C(=O)Nc2cc(ccc2N)c3sccc3	20Y	4-(acetylamino)-n-[2-amino-5-(thiophen-2-yl)phenyl]benzamide
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3ccc4ccccc4c3	20Z	4-{[4-amino-5-(naphthalen-2-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
NCCC(O)([P](O)(O)=O)[P](O)(O)=O	210	pamidronate
OCCN(CCO)CCO	211	2,2',2''-nitrilotriethanol
NCCCC(O)([P](O)(O)=O)[P](O)(O)=O	212	alendronate
O[P](O)(=O)c1cccc(c1)c2ccc(C[C@](Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)(n4nnc5ccccc45)c6ccccc6)cc2	213	4'-((2s)-2-(1h-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl)-1,1'-biphenyl-3-ylphosphonic acid
Cc1ccc2cc(cc(c2n1)[P](O)(O)=O)c3ccc(C[C@](Cc4ccc(cc4)C(F)(F)[P](O)(O)=O)(n5nnc6ccccc56)c7ccccc7)cc3	214	6-[4-((2r)-2-(1h-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl)phenyl]-2-methylquinolin-8-ylphosphonic acid
CN(C)CCOc1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc5c(CC\C5=N\O)c4	215	(1z)-5-(2-{4-[2-(dimethylamino)ethoxy]phenyl}-5-pyridin-4-yl-1h-imidazol-4-yl)indan-1-one oxime
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC=C)C(=O)N(CC=C)[C@@H]1Cc3ccccc3	216	[4-r-(4-alpha,6-beta,7-beta]-hexahydro-5,6-di(hydroxy)-1,3-di(allyl)-4,7-bisphenylmethyl)-2h-1,3-diazepinone
OC[C@@H](O)CCC=C	217	(2s)-hex-5-ene-1,2-diol
Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1	218	1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium
O[P](=O)(OCC1CCCCC1)Oc2ccccc2C=O	219	cyclohexylmethyl 2-formylphenyl hydrogen (s)-phosphate
Oc1cc(c2ccc(cc2)c3[nH]nnn3)c(nc1O)c4ccc(F)cc4	21A	6-(4-fluorophenyl)-5-[4-(1h-tetrazol-5-yl)phenyl]pyridine-2,3-diol
CNCCC=C1c2ccccc2CCc3ccccc13	21B	nortriptyline
CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(Cl)c(Cl)cc2O	21C	n-{1-[n-(4,5-dichloro-2-hydroxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
O[S](=O)(=O)c1cccc2c1cccc2[S](O)(=O)=O	21D	naphthalene-1,5-disulfonic acid
CC(C)(C)n1nc(c2ccc3ccccc3n2)c(C(N)=O)c1N	21E	5-amino-1-tert-butyl-3-(quinolin-2-yl)-1h-pyrazole-4-carboxamide
CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(I)c(Cl)cc2OC	21F	n-{1-[n-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc3nc(ncc3F)c4c[nH]c5ncc(F)cc45	21G	(2s,3s)-3-[[5-fluoranyl-2-(5-fluoranyl-1h-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
OCOCO	21H	oxydimethanol
CCC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCc4cn(nn4)C5CCC5	21I	~{n}-[(1-cyclobutyl-1,2,3-triazol-4-yl)methyl]-3-(1~{h}-indazol-3-yl)-5-(propanoylamino)benzamide
CC[S](=O)(=O)NC1CCN(CC1)C(=O)COc2c(Cl)cc(Cl)c3OC(C)(C)Oc23	21J	n-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]acetyl}piperidin-4-yl)ethanesulfonamide
CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2ccc(Cl)cc2Cl	21K	n-{1-[n-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethanesulfonamide
COC(=O)CCc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC4=CC(=C(C(C)=O)C(=O)[C@@]34C)O)c5ccccc5c1	21L	methyl 3-{4-[({[(9as)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}propanoate
CC[S](=O)(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl	21M	n-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide
OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(cc2)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O	21N	n-{[(2e)-2-{[4-(trifluoromethyl)phenyl]methylidene}hydrazino]carbonothioyl}-beta-d-glucopyranosylamine
OC(=O)C([C@@H](CC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2)C(O)=O	21O	{(1r)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl}propanedioic acid
C[Si]1(C)C[Si](C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C(O)=O	21P	4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1h-1,3-benzodisilol-5-yl)-1,3-dioxolan-2-yl]benzoic acid
CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2CC)c1	21Q	4-acetyl-n-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1h-pyrrole-2-carboxamide
CCc1cc(Cl)c(Cl)cc1NCC(=O)N2CCC(CC2)N[S](=O)(=O)CC	21R	n-{1-[n-(4,5-dichloro-2-ethylphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2c(Cl)cc(Cl)c3nsnc23	21S	n-{1-[n-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl]piperidin-4-yl}ethanesulfonamide
CC(C)(C)c1n(ncc1C(=O)NC2C3CC4CC(C3)CC2C4)c5ccc(cc5)C(O)=O	21T	4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid
CC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2cccc(Cl)c2	21U	d-leucyl-n-(3-chlorobenzyl)-l-prolinamide
NC1=NC(=O)C2=C(NC[C@@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C2)N1	21V	n-(4-{2-[(6s)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}benzoyl)-l-glutamic acid
O=C(NCc1ccc(CNCc2[nH]ccn2)cc1)c3csc4N=CNC(=O)c34	21W	n-(4-{[(1h-imidazol-2-ylmethyl)amino]methyl}benzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
NCc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1	21X	n-[4-(aminomethyl)benzyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
CCC(=O)N1CCN(CC1)C(=O)CNc2cc(Cl)c(Cl)cc2OC	21Y	1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piperazin-1-yl)propan-1-one
Nc1nc(Nc2cccc(c2)[S](N)(=O)=O)sc1C(=O)c3ccccc3	21Z	3-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
O=CCCCC=C(CC\C=C(\CCC=O)C=O)C=O	220	undeca-3,7-diene-1,3,7,11-tetracarbaldehyde
NC(=O)[C@@H](C#N)[C@@H](S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F	221	(2r,3r)-3-{[3,5-bis(trifluoromethyl)phenyl]amino}-2-cyano-3-thioxopropanamide
Fc1ccc(N(CCCN2C(=O)c3ccccc3C2=O)C4=NN(C(=O)C=C4)c5ccccc5Cl)c(Cl)c1	222	2-(3-{(2-chloro-4-fluorophenyl)[1-(2-chlorophenyl)-6-oxo-1,6-dihydropyridazin-3-yl]amino}propyl)-1h-isoindole-1,3(2h)-dione
Nc1ncnc2c(CN3C[C@H](O)[C@@H](CO)C3)c[nH]c12	223	(3r,4r)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol
Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1	224	1-({2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl}methyl)-1h-imidazole
CCOC(=O)C1=C(C)NC(=C([C@H]1c2cccc(Cl)c2Cl)C(=O)OC)C	225	felodipine
Oc1cc(O)c2c(O)cc(O)c(O)c2c1	226	naphthalene-1,2,4,5,7-pentol
COc1cc2ncnc(N3CCc4cccc(c4C3)[S](=O)(=O)N5CCN(C)CC5)c2cc1OC	227	6,7-dimethoxy-4-{8-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydroisoquinolin-2(1h)-yl}quinazoline
Cc1cc(nc(n1)n2ccnc2)N3CCC[C@@H]3C(=O)NCCc4ccc5OCOc5c4	228	n-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[2-(1h-imidazol-1-yl)-6-methylpyrimidin-4-yl]-d-prolinamide
OC[C@@H](O)[C@@H](CO)NCc1c[nH]c2C(=O)NC=Nc12	229	7-({[(1r,2s)-2,3-dihydroxy-1-(hydroxymethyl)propyl]amino}methyl)-3,5-dihydro-4h-pyrrolo[3,2-d]pyrimidin-4-one
OCC(CO)NCc1c[nH]c2C(=O)NC=Nc12	22A	7-({[2-hydroxy-1-(hydroxymethyl)ethyl]amino}methyl)-3,5-dihydro-4h-pyrrolo[3,2-d]pyrimidin-4-one
CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=CC=C(C)C=CC(CCC(C)(C)O)C(C)(C)O)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O	22B	bacterioruberin
CCC(=O)N1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl	22C	1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan-1-one
NC1=Nc2ncc(CNc3ccc(cc3)C(O)=O)nc2C(=O)N1	22D	4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid
CC1=C2c3cc(OC(=O)c4ccccc4)ccc3N=C2C(=C5C=CNC(=O)[C@@H]15)C	22E	5,11-dimethyl-1-oxo-2,6-dihydro-1h-pyrido[4,3-b]carbazol-9-yl benzoate
Fc1ccc(cc1)C(=O)c2ccncc2	22F	(4-fluorophenyl)(pyridin-4-yl)methanone
N[C@H](CN[C@@H](Cc1ccc(O)cc1)C(O)=O)Cc2ccccc2	22G	n-[(2s)-2-amino-3-phenylpropyl]-l-tyrosine
C[C@@H](O[C@@H]([C@H](O)[C@H](O)CO[P](O)(O)=O)[C@H](CO)NC(C)=O)C(O)=O	22H	2-(acetylamino)-3-o-[(1r)-1-carboxyethyl]-2-deoxy-6-o-phosphono-d-glucitol
OC(=O)C(=O)\C=C\[C@@H](F)C(=O)c1ccccc1F	22J	(3e,5r)-5-fluoro-6-(2-fluorophenyl)-2,6-dioxohex-3-enoic acid
Cn1cc(cn1)c2cnn3c(N)c(Br)c(nc23)[C@@H]4CCC[C@H](N)C4	22K	5-[(1r,3s)-3-aminocyclohexyl]-6-bromo-3-(1-methyl-1h-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
O=C1NC=Nc2scc(c3ccccc3)c12	22L	5-phenylthieno[2,3-d]pyrimidin-4(3h)-one
Cc1ccccc1c2[nH]c3cc(ccc3c2)C(N)=N	22M	2-(2-methylphenyl)-1h-indole-6-carboximidamide
CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@@H]1NC(C)=O)C(O)=O	22N	(3r,4s,5s)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
OC[C@H]1O[C@@H](NC(=S)N/N=C/c2cccc(Br)c2)[C@H](O)[C@@H](O)[C@@H]1O	22O	n-({(2e)-2-[(3-bromophenyl)methylidene]hydrazino}carbonothioyl)-beta-d-glucopyranosylamine
NC[C@](O)(CCc1ccccc1)C(O)=O	22P	(2r)-2-(aminomethyl)-2-hydroxy-4-phenylbutanoic acid
CC(C)CC1=N\C(=C/S)C(=O)NC1=O	22Q	(3z)-5-(2-methylpropyl)-3-(sulfanylmethylidene)pyrazine-2,6(1h,3h)-dione
Cc1[nH]c2ccc(cc2c1CCN)c3ccccc3	22R	2-(2-methyl-5-phenyl-1h-indole-3-yl)ethan-1-amine
OC[C@H]1O[C@@H](NC(=S)N\N=C\c2ccccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O	22S	n-({(2e)-2-[(2-chlorophenyl)methylidene]hydrazino}carbonothioyl)-beta-d-glucopyranosylamine
Clc1cc2C(=O)NC=Cc2cc1O[C@H]3CCNC3	22T	7-chloranyl-6-[(3s)-pyrrolidin-3-yl]oxy-2h-isoquinolin-1-one
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cccc(Cl)c3	22U	d-phenylalanyl-n-(3-chlorobenzyl)-l-prolinamide
CC[C@H](C)[C@H](N)C1=NC(=C=S)C(=O)O1	22W	2-[(1s,2s)-1-amino-2-methylbutyl]-4-(thioxomethylidene)-1,3-oxazol-5(4h)-one
CNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](O)(CCCNC(C)=O)c3cccc(Cl)c3	22X	(3r)-3-[(1s)-4-(acetylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-n-{(1s)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide
C[C@@H](Nc1nc(cnc1N)c2cc(ccc2Cl)C(O)=O)c3ccccc3	22Y	3-(5-amino-6-{[(1r)-1-phenylethyl]amino}pyrazin-2-yl)-4-chlorobenzoic acid
CCCCCCNc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)C(N)=O	22Z	4-(hexylamino)-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
CO[C@@H]1C[C@@H](N(C1)C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O	230	(2r,4r)-n~1~-(4-chlorophenyl)-n~2~-[2-fluoro-4-(2-oxopyridin-1(2h)-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
[nH]1cnc(c1)c2ccccc2	231	4-phenyl-1h-imidazole
COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(CCCC6CCN(CC6)CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC5)cc4c3c2c1	232	1,3-di[[[10-methoxy-7h-pyrido[4,3-c]carbazol-2-iumyl]-ethyl]-piperidin-4-yl]-propane
COC(=O)NCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	233	[5-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-ylcarbamoyl)-pentyl]-carbamic acid methyl ester
COC(=O)c1c(O)cccc1OC/C=C/c2ccc(F)c(c2)c3onc(c3)C(O)=O	234	5-{2-fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid
CC(C)[C@H](N[S](=O)(=O)c1ccccc1)[P@@](O)(=O)C[C@H](C(O)=O)c2cccc(CN)c2	235	(2s)-2-[3-(aminomethyl)phenyl]-3-[(r)-hydroxy{(1r)-2-methyl-1-[(phenylsulfonyl)amino]propyl}phosphoryl]propanoic acid
CO[C@@H]1C[C@@H](N(C1)C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(cc3F)c4ccccc4[S](C)(=O)=O	237	(2r,4r)-n~1~-(4-chlorophenyl)-n~2~-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-4-methoxypyrrolidine-1,2-dicarboxamide
Cc1c(nc2ccc(Cl)cc2c1C(O)=O)c3ccc(cc3)c4ccccc4F	238	6-chloro-2-(2'-fluorobiphenyl-4-yl)-3-methylquinoline-4-carboxylic acid
NCc1ccc(NC(=O)c2ccc3cc(ccc3c2)C(N)=N)cc1	239	6-[(z)-amino(imino)methyl]-n-[4-(aminomethyl)phenyl]-2-naphthamide
Oc1cccc(C=O)c1O	23A	2,3-dihydroxybenzaldehyde
C[C@@H](O)[C@](C)(O)C(O)=O	23B	(2s,3r)-2,3-dihydroxy-2-methylbutanoic acid
OC(=O)[C@@H](Cc1cccc2ccccc12)N3C(=O)c4ccc(cc4C3=O)C(O)=O	23C	2-[(1r)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1h-isoindole-5-carboxylic acid
CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]4CCCC[C@H]4N)nc12	23D	n2-[(1r,2s)-2-aminocyclohexyl]-n6-(3-chlorophenyl)-9-ethyl-9h-purine-2,6-diamine
OC(=O)/C=C/c1ccc(NC(=O)C2(CCCC2)NC(=O)c3ccc4c(c3)n5CC(=O)Nc6ccccc6c5c4C7CCCCC7)cc1	23E	(2e)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5h-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid
N\C(=C/c1ccccc1)C(O)=O	23F	(2z)-2-amino-3-phenylacrylic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[P](O)(=O)O[C@@H]34	23G	guanosine-5'-phosphate-2',3'-cyclic phosphate
CCC(C)(C)NC(=O)[C@H](N(C(=O)Cn1nnc2ccccc12)c3ccc(NC(C)=O)cc3)c4cccn4C	23H	n-[4-(acetylamino)phenyl]-2-(1h-benzotriazol-1-yl)-n-[(1r)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1h-pyrrol-2-yl)-2-oxoethyl]acetamide
CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c2ccccc2)N(C)[S](C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C	23I	n-[(1s,2s,4r)-2-hydroxy-1-isobutyl-5-({(1s)-1-[(isopropylamino)carbonyl]-2-methylpropyl}amino)-4-methyl-5-oxopentyl]-5-[methyl(methylsulfonyl)amino]-n'-[(1r)-1-phenylethyl]isophthalamide
OC(=O)C(=O)c1ccccc1S	23J	oxo(2-sulfanylphenyl)acetic acid
CC(C)[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)NC(C)(C)C)[S](=O)(=O)c3ccc(F)cc3C1	23K	1-tert-butyl-3-{(2s,3r)-4-[(4r)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3h)-yl]-3-hydroxy-1-phenylbutan-2-yl}urea
CC(C)[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CCOC3)[S](=O)(=O)c4ccc(F)cc4C1	23L	(3s)-tetrahydrofuran-3-yl {(2s,3r)-4-[(4r)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3h)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
Cc1cccc(c1)c2[nH]c3ccc(cc3c2)C(N)=N	23M	2-(3-methylphenyl)-1h-indole-5-carboximidamide
OC(=O)[C@H](Cc1ccccc1)C[N+]([O-])=O	23N	(2r)-2-benzyl-3-nitropropanoic acid
CCC(=O)NC[C@H](N)C(O)=O	23P	3-(propanoylamino)-l-alanine
COc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1OC)c4cccc(CF)c4	23Q	(2s,3s,11bs)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2h-pyrido[2,1-a]isoquinolin-2-amine
C[C@H]1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@]4(C)C[C@H](CO4)CC(C)(C)O)/C(=C)[C@H]1O	23R	(1s,2s,3r,5z,7e,14beta,17alpha,23r)-23-(2-hydroxy-2-methylpropyl)-2-methyl-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol
N[C@@H](Cc1c[nH]c2[se]ccc12)C(O)=O	23S	(s)-2-amino-3-(6h-selenolo[2,3-b]-pyrrol-4-yl)-propionic acid
CC1=CN([C@H]2CC[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O	23T	2',3'-dideoxy-thymidine-5'-triphosphate
N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4cccc(Cl)c4	23U	beta-phenyl-d-phenylalanyl-n-(3-chlorobenzyl)-l-prolinamide
OC[C@H]1O[C@@H](NC(=S)N/N=C/c2cccc(Cl)c2)[C@H](O)[C@@H](O)[C@@H]1O	23V	n-({(2e)-2-[(3-chlorophenyl)methylidene]hydrazino}carbonothioyl)-beta-d-glucopyranosylamine
COC(=O)C(=C)CO	23W	methyl 2-(hydroxymethyl)prop-2-enoate
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[S](=O)(=O)c2ccc3ncsc3c2	23X	n~2~-acetyl-n-[(2s,3r)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2s)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-l-isoleucinamide
OC[C@H]1O[C@@H](Oc2cc3O[C@@H]([C@@H](c4cc(O)cc(O)c4)c3c(/C=C/c5ccc(O)cc5)c2)c6ccc(O)cc6)[C@H](O)[C@@H](O)[C@@H]1O	23Y	(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl beta-d-glucopyranoside
CC(=O)N1CCc2n(C[C@H](O)CN3CC[C@H](CC3)C(C)(C)O)nc(c4ccc(c(SCC(=O)n5cccc5)c4)C(F)(F)F)c2C1	23Z	(2r)-1-{5-acetyl-3-[3-{[2-oxo-2-(1h-pyrrol-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1h-pyrazo lo[4,3-c]pyridin-1-yl}-3-[4-(1-hydroxy-1-methylethyl)piperidin-1-yl]propan-2-ol
COc1ccc(cc1)C(=O)n2c(C)c(Cc3ccccc3O[C@@H](C)C(O)=O)c4cc(OC(F)(F)F)ccc24	240	(2s)-2-(2-{[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)-1h-indol-3-yl]methyl}phenoxy)propanoic acid
COc1ccc(cc1)C(=O)n2c(C)c(Cc3cccc(O[C@@H](C)C(O)=O)c3)c4cc(OC(F)(F)F)ccc24	241	(2s)-2-(3-{[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)-1h-indol-3-yl]methyl}phenoxy)propanoic acid
Cc1ccc(cc1c2ccc3nc(N)ncc3c2)C(=O)Nc4cccc(c4)C(F)(F)F	242	3-(2-aminoquinazolin-6-yl)-4-methyl-n-[3-(trifluoromethyl)phenyl]benzamide
CCCCC[C@H](O)\C=C\C=C/CCCCCCCC(O)=O	243	(9z,11e,13s)-13-hydroxyoctadeca-9,11-dienoic acid
Oc1ccc(cc1)c2oc3c(CC#N)cc(O)cc3c2	244	[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile
Clc1cc(NC(=O)Nc2ccccc2)ccn1	245	1-(2-chloropyridin-4-yl)-3-phenylurea
Clc1cc(NC(=O)NCc2ccccc2)ccn1	246	1-benzyl-3-(2-chloropyridin-4-yl)urea
N[C@H](c1ccc(O)cc1)C(F)(F)C(O)=O	247	(3r)-3-amino-2,2-difluoro-3-(4-hydroxyphenyl)propanoic acid
CCn1cnc2c(Nc3ccc(cc3)[P@](O)(=O)C[P](O)(O)=O)nc(nc12)[C@H]4CC[C@H](N)CC4	24A	{[(4-{[2-(4-aminocyclohexyl)-9-ethyl-9h-purin-6-yl]amino}phenyl)(hydroxy)phosphoryl]methyl}phosphonic acid
OCc1ccc(F)cc1F	24B	(2,4-difluorophenyl)methanol
Clc1ccc(CNC(=O)N2CCC(CC2)Oc3ncccn3)c(Cl)c1	24D	n-(2,4-dichlorobenzyl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
Oc1ccc(Cc2[nH]c(c3sccc3)c4C(=O)c5ccccc5Oc24)cc1	24E	3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyrrol-9(2h)-one
CCOc1ccc(cc1)c2sc(cc2)[S](=O)(=O)N[C@H](C3CCN(CC3)C(=O)OC(C)C)C(O)=O	24F	(2r)-({[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl}amino){1-[(1-methylethoxy)carbonyl]piperidin-4-yl}ethanoic acid
CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N)[C@H](O[C@H](CO)[C@H]1O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	24G	uridine-5'-diphosphate-3-o-(r-3-hydroxymyristoyl)-glucosamine
NC1=Nc2n(C[C@@H](CO)OC[P](O)(O)=O)cnc2C(=O)N1	24H	{[(1s)-2-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-1-(hydroxymethyl)ethoxy]methyl}phosphonic acid
OC(=O)CC[C@H](C[P@](O)(=O)Cc1ccc(I)cc1)C(O)=O	24I	(2s)-2-{[hydroxy(4-iodobenzyl)phosphoryl]methyl}pentanedioic acid
CCCCNc1ncc(c(N[C@@H]2CC[C@@H](O)CC2)n1)c3ccccn3	24K	trans-4-{[2-(butylamino)-5-(pyridin-2-yl)pyrimidin-4-yl]amino}cyclohexanol
COc1cc(O)c2c(OC3=CC(=C(C(C)=O)C(=O)[C@@]23C)O)c1C(=O)NCc4cc(CCCC(O)=O)cc5ccccc45	24L	4-{4-[({[(9as)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}butanoic acid
CC(C)C[C@H](N)[C@@H](O)[C@@H]1CCC[C@H]1C(O)=O	24M	(1r,2r)-2-[(1s,2s)-2-amino-1-hydroxy-4-methylpentyl]cyclopentanecarboxylic acid
CCC(=O)N1CCC[C@H](C1)n2nc(c3cn(CC(F)(F)c4ccccc4)nn3)c5c(N)ncnc25	24N	1-[(3~{r})-3-[4-azanyl-3-[1-[2,2-bis(fluoranyl)-2-phenyl-ethyl]-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
CC(C)C[C@H](N)[C@@H](O)[C@@H]1CC(=O)C[C@H]1C(O)=O	24O	(1r,2r)-2-[(1s,2s)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarboxylic acid
C1CN[C@H](C1)COc2ccc(Cc3ccccc3)cc2	24P	(2r)-2-[(4-benzylphenoxy)methyl]pyrrolidine
C[S](=O)(=O)NC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc4ccccc4)c1	24Q	6-(cyclohexylmethyl)-n-[4-(methylsulfonylcarbamoyl)-2-(phenylmethyl)phenyl]pyridine-2-carboxamide
Cn1cc(cn1)c2cnc3n(c2)ncc3c4csc(c4)C(=O)N[C@H]5CCCC[C@H]5N	24R	n-[(1s,2r)-2-aminocyclohexyl]-4-[6-(1-methyl-1h-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
OC[C@H]1O[C@@H](NC(=S)N\N=C/c2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O	24S	n-({(2z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbonothioyl)-beta-d-glucopyranosylamine
Cc1csc(N)n1	24T	2-amino-4-methylthiazole
CCCC(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N	24U	1-butanoyl-n-(4-carbamimidoylbenzyl)-l-prolinamide
C1CCC(C1)n2c3cnccc3c4cnc(Nc5ccc(cn5)N6CCNCC6)nc24	24V	9-cyclopentyl-n-(5-piperazin-1-ylpyridin-2-yl)pyrido[4,5]pyrrolo[1,2-d]pyrimidin-2-amine
Nc1cccc2CNCCc12	24W	1,2,3,4-tetrahydroisoquinolin-5-amine
CC(C)CNC(=O)c1ccc(c2ccc(C=C)cc2CNc3ccc(cn3)C(N)=N)c(c1)C(O)=O	24X	2'-((5-carbamimidoylpyridin-2-ylamino)methyl)-4-(isobutylcarbamoyl)-4'-vinylbiphenyl-2-carboxylic acid
Cc1cccnc1n2nc(nc2C3=CNC(=O)C(=C3)Cl)c4ccccc4	24Y	3-chloro-5-[1-(3-methylpyridin-2-yl)-3-phenyl-1h-1,2,4-triazol-5-yl]pyridin-2(1h)-one
NC(=O)c1cc(c(NCCCC(O)=O)cc1NCc2cccnc2)[N+]([O-])=O	24Z	4-({4-carbamoyl-2-nitro-5-[(pyridin-3-ylmethyl)amino]phenyl}amino)butanoic acid
OCCN1CCN(CC1)C[C@@H](O)C[S](O)(=O)=O	250	(2r)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
NC(=N)NC(=O)Cn1c(ccc1c2ccccc2)c3ccccc3	251	n-[amino(imino)methyl]-2-(2,5-diphenyl-1h-pyrrol-1-yl)acetamide
CCCCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O	252	(1-hydroxynonane-1,1-diyl)bis(phosphonic acid)
COc1cc2ncc3c(N)nc4c(C)c(N)ccc4c3c2cc1OC	253	10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine-3,6-diamine
CC1(C)CCC(C)(C)c2cc(ccc12)C(=N/O)/c3ccc4cc(ccc4c3)C(O)=O	254	6-[hydroxyimino-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphtalen-2-yl)-methyl]-naphtalene-2-carboxylic acid
CC(C)(C)N[S](=O)(=O)c1ccc(cc1)c2cnc3cccc(Nc4ccccn4)c3c2	255	n-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide
OC(=O)[C@@H](c1ccccc1)[S](O)(=O)=O	256	phenyl(sulfo)acetic acid
ClCCOc1ccccc1	258	(2-chloroethoxy)benzene
CSc1ccc(cc1)[N+]([O-])=O	259	1-(methylsulfanyl)-4-nitrobenzene
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[C@@H]4[C@H](O)[C@@H](CO[P@](O)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]5n6cnc7c(N)ncnc67)O[C@H]4n8cnc9c(N)ncnc89)[C@@H](O)[C@H]3O	25A	5'-o-monophosphoryladenylyl(2'->5')adenylyl(2'->5')adenosine
CCCC[C@@H](CC[S](=O)(=O)c1ccccc1)NC(=O)[C@@H]2CCCC[C@H]2C(=O)c3ccc(Cl)cc3	25B	(1r,2r)-2-[(4-chlorophenyl)carbonyl]-n-{(1s)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide
Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@](C)(C4CCCCC4)C(O)=O)c(C)c1	25D	2-cyclohexyl-n-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-d-alanine
OC[C@H]1O[C@@H](NC(=S)N\N=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	25E	n-({(2z)-2-[(4-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-d-glucopyranosylamine
Brc1ccc(cc1)C2=Nc3ccccc3C(=O)N2	25F	2-(4-bromophenyl)-3,4-dihydroquinazolin-4-one
O=C(Nc1ccc(cc1Cc2ccccc2)c3[nH]nnn3)c4cccc(CC5CCCCC5)n4	25G	n-[2-benzyl-4-(1h-tetrazol-5-yl)phenyl]-6-(cyclohexylmethyl)pyridine-2-carboxamide
NC1=Nc2n(CCOCC[P](O)(O)=O)cnc2C(=O)N1	25H	{2-[2-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)ethoxy]ethyl}phosphonic acid
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCn5nc(nc5C4)C(F)(F)F	25I	fluzoparib
C[C@@H](Oc1cc(cnc1N)c2cccc3C(=O)NCc23)c4cc(F)ccc4n5nccn5	25J	4-(6-amino-5-{(1r)-1-[5-fluoro-2-(2h-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-2,3-dihydro-1h-isoindol-1-one
CN(Cc1ccc(C)cc1)c2cc(C)nc3ncnn23	25K	n,5-dimethyl-n-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[C@@H]4[C@H](O)[C@@H](CO[P](O)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]5n6cnc7c(N)ncnc67)O[C@H]4n8cnc9c(N)ncnc89)[C@@H](O)[C@H]3O	25L	[[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-4-[[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-4-[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
CC(C)(C)c1cc(cc(c1)C(C)(C)C)B(O)O	25N	(3,5-di-tert-butylphenyl)boronic acid
Cc1cc(n2nc(N)nc2n1)c3ccccc3	25O	5-methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
[O-]C(=O)CCCN1CCC[C@H]1COc2ccc(Oc3ccc(Cl)cc3)cc2	25P	4-[(2s)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}pyrrolidin-1-yl]butanoate
COc1cccc(c1)n2c(N)c(C(N)=O)c3nc4ccccc4nc23	25Q	2-amino-1-(3-methoxyphenyl)-1h-pyrrolo[2,3-b]quinoxaline-3-carboxamide
Cc1cnc(C)cn1	25R	2,5-dimethylpyrazine
Fc1ccc(cc1F)N2CCN(CC2)c3ccc(C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3	25S	(r)-n-(3-(1h-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide
Cc1sc(N)[nH+]c1	25T	2-amino-5-methylthiazole
CCc1nc(N)nc(N)c1C#CCc2cccc(c2)c3cncnc3	25U	6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
CC(=O)Nc1cccc(c1)c2cc(C)[n+]([O-])c3ccccc23	25V	n-[3-(2-methyl-1-oxidoquinolin-4-yl)phenyl]acetamide
N[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	25W	(1r,2s,3s,4r,5s)-5-aminocyclohexane-1,2,3,4-tetrol
N[S](=O)(=O)NC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16	25X	1-(sulfamoylamino)methyl-1,2-dicarba-closo-dodecaborane
N[S](=O)(=O)NC[C]1234[B]567[B]89%10[B]5%11%12[B]8%13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%19[B]%11%13([B]47%12%18)[C]%14%16%17%19	25Y	1-(sulfamoylamino)methyl-1,7-dicarba-closo-dodecaborane
Nc1nc(Nc2ccccc2)sc1C(=O)c3cccc(c3)C(F)(F)F	25Z	[4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoromethyl)phenyl]methanone
Fc1cccc(F)c1CBr	260	2-(bromomethyl)-1,3-difluorobenzene
CCOc1ccccc1O	261	2-ethoxyphenol
O[P](O)(=O)Oc1ccccc1C=O	262	2-formylphenyl dihydrogen phosphate
Cc1cccc(CN=[N+]=[N-])c1	263	1-(azidomethyl)-3-methylbenzene
N#CCNc1ccccc1	264	(phenylamino)acetonitrile
[O-][N+](=O)c1sccc1	265	2-nitrothiophene
CCCSCCO	266	2-(propylsulfanyl)ethanol
Cc1cccc(CN=[N+]=[N-])c1	267	1-(azidomethyl)-3-methylbenzene
OCCOc1ccccc1	268	2-phenoxyethanol
O[C@H](CCCl)c1ccccc1	269	(1r)-3-chloro-1-phenylpropan-1-ol
CN(C)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	26A	6n-dimethyladenosine
C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc3c(C)cc(C)cc3C)C(O)=O	26B	o-tert-butyl-n-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-l-threonine
OC(=O)c1ccc(cc1)c2c(F)cccc2F	26C	2',6'-difluorobiphenyl-4-carboxylic acid
Nc1cccc(N)n1	26D	pyridine-2,6-diamine
N[S](=O)(=O)NC[C+]123[B-]45[B-]67[B+]89[C@@]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15	26E	7-(sulfamoylamino)methyl-7,8-dicarba-nido-undecaborane
COc1ccc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4cc(OC)nc(OC)n4)cc1	26F	(2r)-4-(2,6-dimethoxypyrimidin-4-yl)-n-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide
Cc1ncc(Cc2cccc(CCO)c2)c(N)n1	26G	2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]phenyl}ethanol
ONc1cc(cc2C(=O)N=C(Sc12)N3CCN(CC3)CC4CCCCC4)C(F)(F)F	26J	2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4h-benzo[e][1,3]thiazin-4-one, bound form
CN(C)CCNc1ccn2ncc(c3c[nH]nc3)c2n1	26K	n,n-dimethyl-n'-[3-(1h-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine
N[C@@H]1CCCC[C@H]1Nc2ccn3ncc(c4ccc5ccccc5c4)c3n2	26L	(1r,2r)-n-[3-(naphthalen-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine
OC[C@H]1O[C@@H](NC(=O)COc2ccc(cc2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O	26M	n-[(biphenyl-4-yloxy)acetyl]-beta-d-glucopyranosylamine
Fc1cc(ccc1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)c6ccc(cc6)C(F)(F)F	26N	nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}benzoyl)-n-pyridin-4-yl-d-tryptophanamide
OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O	26O	n-({(2e)-2-[(2-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-d-glucopyranosylamine
N[C@@H](CCCC(=O)C(O)=O)C(O)=O	26P	2-amino-6-oxopimelic acid
OC[C@H]1O[C@@H](NC(=O)\C=C\c2ccc(cc2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O	26Q	n-[(2e)-3-(biphenyl-4-yl)prop-2-enoyl]-beta-d-glucopyranosylamine
CC(C)c1ccc(C[C@@H](C)C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	26R	n-{(2r)-2-methyl-3-[4-(propan-2-yl)phenyl]propanoyl}-beta-d-glucopyranosylamine
CCc1ccc(cc1)[S](=O)(=O)N2CCN(C[C@@H]2C(=O)NCc3ccc(OC)cc3)c4cc(OC)nc(OC)n4	26S	(2r)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-n-(4-methoxybenzyl)piperazine-2-carboxamide
CC(=O)[C@@H](O)C(=O)CO[P](O)(O)=O	26T	(3r)-3-hydroxy-2,4-dioxopentyl dihydrogen phosphate
CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N	26U	n-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-l-prolinamide
OC[C@H]1O[C@@H](NC(=O)CCCc2ccc3CCCCc3c2)[C@H](O)[C@@H](O)[C@@H]1O	26V	n-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-beta-d-glucopyranosylamine
CCc1ccc(cc1)[C@H](C)CC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	26W	n-[(3r)-3-(4-ethylphenyl)butanoyl]-beta-d-glucopyranosylamine
CCC(=O)N1CC(C1)n2cc(c3ccncc3)c(n2)c4cccc(NC(=O)c5cn(cn5)C6CC6)c4	26X	1-cyclopropyl-~{n}-[3-[1-(1-propanoylazetidin-3-yl)-4-pyridin-4-yl-pyrazol-3-yl]phenyl]imidazole-4-carboxamide
CC(C)c1ccc(/C=C/C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	26Y	n-{(2e)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}-beta-d-glucopyranosylamine
Nc1cccc(c1)C(=O)c2sc(Nc3ccc(cc3)[S](N)(=O)=O)nc2N	26Z	4-{[4-amino-5-(3-aminobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
NC1N=C2C=CC=CC2=N1	270	2h-benzoimidazol-2-ylamine
CNCc1ccccc1	271	n-methyl-1-phenylmethanamine
Oc1ccc(c(O)c1)c2noc3cc(O)ccc23	272	4-(6-hydroxy-benzo[d]isoxazol-3-yl)benzene-1,3-diol
NC(=N)C1CCCC1	273	cyclopentanecarboximidamide
CN1CCN(CC1)C(=O)c2c(C)[nH]c(\C=C\3C(=O)Nc4ccc(cc\34)[S](=O)(=O)N(C)c5cccc(Cl)c5)c2C	274	(3z)-n-(3-chlorophenyl)-3-({3,5-dimethyl-4-[(4-methylpiperazin-1-yl)carbonyl]-1h-pyrrol-2-yl}methylene)-n-methyl-2-oxoindoline-5-sulfonamide
Cc1ccc(N)c[n+]1C	275	5-amino-1,2-dimethylpyridinium
CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(c4)C(F)(F)F)[nH]c3c2)ccn1	276	4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3h-benzimidazol-5-yl]oxy]-n-methyl-pyridine-2-carboxamide
C[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)[C@@H]2CC[C@H](CC2)N(C)C(C)=O	277	n-(trans-4-{(1s,2s)-2-amino-3-[(3s)-3-fluoropyrrolidin-1-yl]-1-methyl-3-oxopropyl}cyclohexyl)-n-methylacetamide
Cn1cccc1CN	278	1-(1-methyl-1h-pyrrol-2-yl)methanamine
CCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)NOC)c2c1C	279	n-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CN1CCN(CC1)c2ccccc2CN=NC(N)=S	27A	(z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide
OC(=O)c1ccc2ccccc2c1Br	27B	1-bromonaphthalene-2-carboxylic acid
CCCCO[P](O)(=O)OC[C@H]1O[C@H](O)[C@@H](F)[C@@H]1O	27C	5-o-[(s)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-alpha-d-arabinofuranose
Cn1cc(c2ccc3n(ccc3c2F)C(=O)Cc4cccc(C)n4)c5c(N)ncnc15	27D	1-[5-(4-amino-7-methyl-7h-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-1h-indol-1-yl]-2-(6-methylpyridin-2-yl)ethanone
ClC1(Cl)C2(Cl)[C@]3(Cl)C4(Cl)C(=O)C5(Cl)[C@]3(Cl)C1(Cl)[C@@]5(Cl)[C@@]24Cl	27E	chlordecone
O=C1NC(=Nc2ccccc12)c3ccc(cc3)C#N	27F	4-(4-oxo-1,4-dihydroquinazolin-2-yl)benzonitrile
CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2	27G	benzyl butyl benzene-1,2-dicarboxylate
CC(C)[C@]1(O)CC[C@]2(C)CC=C(C)C[C@H](OC(=O)c3ccc(O)cc3)[C@@H]12	27H	ferutinine
Cn1cc(cn1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N	27I	3-azanyl-5-(azepan-1-yl)-n-carbamimidoyl-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide
C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1	27J	alpha-zearalanol
CCCCOC(=O)c1ccc(O)cc1	27K	butyl 4-hydroxybenzoate
CC(C)(C)CC(C)(C)c1ccc(O)cc1	27L	4-(2,4,4-trimethylpentan-2-yl)phenol
Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O	27M	bis(2,4-dihydroxyphenyl)methanone
Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl	27N	4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol
C[C@@H](C(O)=O)c1ccc(C2CCCCC2)c3ccccc13	27O	(2r)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid
C1CCN(C1)CCOc2ccc(Cc3ccccc3)cc2	27P	1-[2-(4-benzylphenoxy)ethyl]pyrrolidine
CCCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	27Q	n-heptyl-n~3~-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Nc1c(CC(O)=O)cccc1C(=O)c2ccc(Br)cc2	27R	[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid
CCC(CC)O[C@@H]1CC(=C[C@@]2(SC(=NC2=O)N)[C@H]1NC(C)=O)C(O)=O	27S	(5r,9r,10s)-10-(acetylamino)-2-amino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]deca-2,6-diene-7-carboxylic acid
NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCc3ccccc3)cc1	27U	n-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-l-prolinamide
CCC(CC)O[C@@H]1CC(=C[C@]2(SC(=N)NC2=O)[C@H]1NC(C)=O)C(O)=O	27V	(2e,5s,9r,10s)-10-(acetylamino)-2-imino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]dec-6-ene-7-carboxylic acid
CC[C@@H](C)[C@H](O)[C@@H](N)CC(C)C	27W	(3r,4s,5s)-5-amino-3,7-dimethyloctan-4-ol
COC(=O)c1cc2C(=O)N(C)c3c(N)cc(N)c(n1)c23	27X	ammosamide 272
OC1=CC(=CNC1=O)Br	27Y	5-bromo-3-hydroxypyridin-2(1h)-one
NC(=O)c1sc(Nc2ccc(cc2)[S](N)(=O)=O)nc1N	27Z	4-amino-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide
Cn1cncc1C=O	280	1-methyl-1h-imidazole-5-carbaldehyde
CC(C)[C@H](N[S](=O)(=O)c1cccc2nsnc12)[P@](O)(=O)C[C@H](C(O)=O)c3cccc(CN)c3	281	(2s)-2-[3-(aminomethyl)phenyl]-3-[(s)-{(1r)-1-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-methylpropyl}(hydroxy)phosphoryl]propanoic acid
COc1cccnc1	282	3-methoxypyridine
CC#CCOc1ccc(cc1)[S](=O)(=O)N2CC[C@H](S)C2	283	(3s)-1-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}pyrrolidine-3-thiol
C[C@H]1CCNC(=C1)N	284	(4s)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine
C[C@@H]1N[C@H](C)[C@@H](C)O1	285	(2r,4r,5r)-2,4,5-trimethyl-1,3-oxazolidine
C[n+]1ccccc1C=C	286	2-ethenyl-1-methylpyridinium
CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N[C@@H](C)c4ccccc4)c(C)c23)c1	287	4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-n-[(1s)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
OCCN([C@H](O)CNC(=O)c1[nH]c2ccc(Cl)cc2c1)C3CCCC3	288	5-chloro-1h-indole-2-carboxylic acid{[cyclopentyl-(2-hydroxy-ethyl)-carbamoyl]-methyl}-amide
OC[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	289	d-glycero-alpha-d-manno-heptopyranose
COc1cccc(c1)C2=NC(=O)C(=CC2)O	28A	3-hydroxy-6-(3-methoxyphenyl)pyridin-2(5h)-one
OC1=CC(=CNC1=O)c2cccc(c2)C#N	28B	3-(5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzonitrile
Cc1cc(NCCc2ccc(O)cc2)c3nncn3n1	28C	4-{2-[(6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]ethyl}phenol
COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(\C=C(\C#N)n4cncn4)cc23	28D	(2z)-2-(1h-1,2,4-triazol-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1h-indazol-5-yl]prop-2-enenitrile
O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3	28E	(2r,3r)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2h-chromene-3,5,7-triol
CCNC(=O)Nc1sc2nc(OC[C@@H]3CCOC3)c(cc2n1)c4cncnc4	28F	1-ethyl-3-{6-(pyrimidin-5-yl)-5-[(3r)-tetrahydrofuran-3-ylmethoxy][1,3]thiazolo[5,4-b]pyridin-2-yl}urea
C=CCNC(=O)Nc1sc2nc(OCCN3CCOCC3)c(cc2n1)c4cccnc4	28G	1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea
CC(C)[C@@H](O)[C@@H](C)C(O)=O	28H	(2r,3r)-3-hydroxy-2,4-dimethylpentanoic acid
NC(=N)NC(=O)c1nc(c2cocc2)c(nc1N)N3CCCCCC3	28I	3-azanyl-5-(azepan-1-yl)-n-carbamimidoyl-6-(furan-3-yl)pyrazine-2-carboxamide
CC[C@H](C)[C@@H](N)C(O)=O	28J	d-alloisoleucine
C[C@@H](O)[C@@]1(CO1)/C=C/C(O)=O	28K	(2e)-3-{(2s)-2-[(1r)-1-hydroxyethyl]oxiran-2-yl}prop-2-enoic acid
COC1=NC(=O)C(=CC1)c2cc(c(OC)c3cc(cnc23)c4ccc(N[S](C)(=O)=O)cc4)C(C)(C)C	28L	n-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide
COc1c2cc(cnc2c(cc1C(C)(C)C)C3=CC=CNC3=O)N4CC[C@H](CN[S](C)(=O)=O)C4	28M	n-({(3s)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide
Brc1ccc2OCC3=NOC(=O)N3c2c1	28N	8-bromo-4h-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one
COc1ccc(cc1C(C)(C)C)C2=CC=CNC2=O	28O	3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1h)-one
CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O	28P	n-[3-(4-benzylphenoxy)propyl]-n-methyl-beta-alanine
COc1c(CCc2ccc(N[S](C)(=O)=O)cc2)cc(cc1C(C)(C)C)C3=CC=CNC3=O	28Q	n-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide
COc1c(cc(cc1C(C)(C)C)C2=CC=CNC2=O)c3oc4ccc(N[S](C)(=O)=O)cc4n3	28R	n-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide
Brc1ccc2ncnc(NCC=C)c2c1	28S	6-bromo-n-(prop-2-en-1-yl)quinazolin-4-amine
OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)[C@@H]2CCCN2	28T	1-{4-oxo-4-[(2s)-pyrrolidin-2-yl]butanoyl}-l-proline
CC(C)=CCCC(/C)=C/CC[C@@](C)(O)C=C	28U	(3r,6e)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
COc1c(/C=C/c2ccc(N[S](C)(=O)=O)cc2)cc(cc1C(C)(C)C)C3=CC=NNC3=O	28V	n-(4-{(e)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide
CC(C)C[C@H](N[C@@H](C(=O)NCc1ccccc1)c2c([nH]c3cc(Cl)ccc23)C(=O)NO)C(=O)NO	28W	3-[(1r)-2-(benzylamino)-1-{[(2s)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl]-6-chloro-n-hydroxy-1h-indole-2-carboxamide
C[C@@H](O[P](O)(=O)OCC[C@@H](O)CO)[C@H](N)C(O)=O	28X	o-[(r)-{[(3r)-3,4-dihydroxybutyl]oxy}(hydroxy)phosphoryl]-l-threonine
O=C1Nc2nccn2c3nc[nH]c13	28Y	3h-imidazo[2,1-b]purin-4(5h)-one
NC1=Nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)nc2C(=O)N1	28Z	n-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-l-gamma-glutamyl-l-glutamic acid
CC1=NC(=O)Nc2[nH]cnc12	290	6-methyl-3,9-dihydro-2h-purin-2-one
NC(=O)OC[C@H](O)[C@H]1O[C@H](OCC=C)[C@@H](O)[C@@H](O)[C@@H]1O	291	prop-2-en-1-yl 7-o-carbamoyl-l-glycero-alpha-d-manno-heptopyranoside
O=C(Cc1ccc2ccccc2c1)Nc3[nH]nc(c3)C4CC4	292	n-(3-cyclopropyl-1h-pyrazol-5-yl)-2-(2-naphthyl)acetamide
OC[C@H](O)[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O	293	2-deoxy-beta-l-galacto-heptopyranose
ONC(=O)C1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(cc3)C(F)(F)F)cc2	294	n-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2h-pyran-4-carboxamide
O[C@@H]([C@@H](O)c1ccc(F)cc1)C(O)=O	295	(2s,3s)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid
COc1ccc(cc1)[C@@H](N)C(F)(F)C(O)=O	296	(3r)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic acid
NCCCCCCCCCCCCN	297	dodecane-1,12-diamine
C\C=C\C=NCCCCN=C\C=C/C	298	n-[(1e,2z)-but-2-en-1-ylidene]-n'-[(2e)-but-2-en-1-ylidene]butane-1,4-diamine
Cc1cc(C=O)c(O[P](O)(O)=O)c(C=O)c1	299	2,6-diformyl-4-methylphenyl dihydrogen phosphate
Cc1ccc(cc1N2C=NC(=C(Cl)C2=O)OCc3ccc(F)cc3F)C(=O)NCCO	29A	3-{5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-1(6h)-yl}-n-(2-hydroxyethyl)-4-methylbenzamide
Fc1ccc(cc1)c2c[nH]nc2c3ccncc3	29B	4-[4-(4-fluorophenyl)-1h-pyrazol-3-yl]pyridine
NC1=Nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)nc2C(=O)N1	29C	n-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-l-gamma-glutamyl-l-gamma-glutamyl-l-glutamic acid
NC1=Nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)nc2C(=O)N1	29D	n-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-l-gamma-glutamyl-l-gamma-glutamyl-l-gamma-glutamyl-l-glutamic acid
CNCC[C@H](Oc1cccc2ccccc12)c3sccc3	29E	(3s)-n-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine
CC(C)(C)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2	29F	2-(4-tert-butylphenyl)-1,4-dihydroquinazolin-4-one
Nc1nc(N)c2cncnc2n1	29G	pyrimido[4,5-d]pyrimidine-2,4-diamine
NC1=Nc2ncncc2C(=O)N1	29H	2-aminopyrimido[4,5-d]pyrimidin-4(3h)-one
CNC(=O)c1ccc2n([C@@H](CNC(=O)OCc3ccccc3)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5	29I	(phenylmethyl) n-[(2r)-2-[2-(4-bromanyl-3-oxidanyl-phenyl)-5-(methylcarbamoyl)benzimidazol-1-yl]-2-(3,4-dimethoxyphenyl)ethyl]carbamate
CN(C)C[C@@H](c1ccc(O)cc1)C2(O)CCCCC2	29J	4-[(1r)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
CC(C)C[C@@H]1NC(=O)c2c1c3c4ccccc4n(CCCCN)c3c5[nH]c6ccccc6c25	29K	(7s)-12-(4-aminobutyl)-7-(2-methylpropyl)-6,7,12,13-tetrahydro-5h-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
OCCn1cc(c2ccc/3c(CCC/3=N/O)c2)c(n1)c4ccncc4	29L	2-{4-[(1e)-1-(hydroxyimino)-2,3-dihydro-1h-inden-5-yl]-3-(pyridin-4-yl)-1h-pyrazol-1-yl}ethanol
COc1cc(F)ccc1c2c(CN(C)Cc3ccccc3)[nH]c4c(N[S](C)(=O)=O)cc(cc24)C(C)C	29M	n-[2-{[benzyl(methyl)amino]methyl}-3-(4-fluoro-2-methoxyphenyl)-5-(propan-2-yl)-1h-indol-7-yl]methanesulfonamide
CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC	29N	1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one
BrCC(=O)Nc1cc(NC(=O)CBr)cc(NC(=O)CBr)c1	29O	n,n',n''-benzene-1,3,5-triyltris(2-bromoacetamide)
Cc1[nH]c(C[C@@H]2NC(=O)C(=C2CC(O)=O)CCC(O)=O)c(CCC(O)=O)c1CC(O)=O	29P	3-[(5s)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1h-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1h-pyrrol-3-yl]propanoic acid
O[C@]1(N2CCN=C2c3ccccc13)c4ccc(Cl)cc4	29Q	(5r)-5-(4-chlorophenyl)-2,5-dihydro-3h-imidazo[2,1-a]isoindol-5-ol
Cn1c[n+](CCCCC(O)=O)c2N=C(NCCCCC(O)=O)NC(=O)c12	29R	2,9-n,n-di(4-carboxybutyl)-7-n-methylguanine
Cc1c2cc(O)ccc2n(Cc3ccc(OCCN4CCCCCC4)cc3)c1c5ccc(O)cc5	29S	bazedoxifene
O=C1NC(=O)N(CCOc2ccccc2Oc3cccn4cc(cc34)C#N)C=C1	29T	8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile
CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N	29U	1-[(2r)-2-aminobutanoyl]-n-(4-carbamimidoylbenzyl)-l-prolinamide
C[C@H]1CC\C(=C/C(C)=C\C\C=C(/C)CC(O)=O)c2ccccc12	29V	(3e,6z,8e)-3,7-dimethyl-8-[(4s)-4-methyl-3,4-dihydronaphthalen-1(2h)-ylidene]octa-3,6-dienoic acid
COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(C)cc3	29W	(5-methoxy-2-{[(4-methylphenyl)sulfonyl]carbamoyl}-1h-indol-1-yl)acetic acid
Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4C(=O)N=Cc4c3	29X	5-{[(3s,4r)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-1h-isoindol-1-one
CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3sc4cc(ccc4n3)c5c[nH]nc5	29Y	(1s,2s)-2-{4-[(dimethylamino)methyl]phenyl}-n-[6-(1h-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3sc4cc(ccc4n3)c5cccnc5	29Z	(1s,2s)-2-{4-[(dimethylamino)methyl]phenyl}-n-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CCCC[C@H](N)CN[C@@H](CCCC)C(O)=O	2A0	n-[(2s)-2-aminohexyl]-l-norleucine
C[C@H](N)CO	2A1	(2s)-2-aminopropan-1-ol
SCCCC(=O)N1CCN(CC1)c2cccc(Cl)c2	2A2	4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutane-1-thiol
C[C@@H](N)CO	2A3	(2r)-2-aminopropan-1-ol
CC(C)(O)[C@]1(OC(C)(C)[C@](O)(O1)C(=O)Nc2cccc(c2)C(=O)N3CC[C@@H](CC3)c4cccc(CN)c4)C(=O)Nc5cccc(c5)C(=O)N6CC[C@H](CC6)c7cccc(CN)c7	2A4	(2r,4s)-n,n'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3CCO	2A5	2'-deoxy-2'-(2-hydroxyethyl)adenosine 5'-(trihydrogen diphosphate)
C1CCC(CC1)COc2nc(Nc3ccccc3)nc4nc[nH]c24	2A6	2-anilino-6-cyclohexylmethoxypurine
COc1cc(O)cc(O)c1	2A7	5-methoxy-benzene-1,3-diol
Nc1ccccc1Nc2ccc3C(=O)c4ccccc4CCc3c2	2A8	2-amino-phenylamino-dibenzosuberone
COc1ccc(CO)cc1O	2A9	5-(hydroxymethyl)-2-methoxyphenol
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=NC4=O)N	2AA	5'-o-{[({[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]oxy}phosphinato)oxy]phosphinato}cyt
NCCc1ccc(cc1)[S](O)=O	2AB	4-(2-aminoethyl)benzenesulfonic acid
Cc1ccc(O)c(N)c1	2AC	2-amino-p-cresol
N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3c(N)ncnc23	2AD	2'-amino-2'-deoxyadenosine
NC(=O)c1ccccc1N	2AE	2-amino-benzamide
Nc1ccccc1O	2AF	2-aminophenol
N[C@@H](CC=C)C(O)=O	2AG	(2s)-2-aminopent-4-enoic acid
COC(=O)N[C@H](C(=O)NN(Cc1ccc(cc1)c2ccccn2)C[C@@](O)(Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45)C(C)(C)C	2AH	{(1s)-1-[n'-[(2s)-2-hydroxy-2-((1s,2r)-2-hydroxy-indan-1-ylcarbamoyl)-3-phenyl-propyl]-n'-[4-(pyridine-2-yl)-benzyl]-hydrazinocarbonyl]-2,2-dimethyl-propyl}-carbamic acid methyl ester
Nc1[nH]ccn1	2AI	1h-imidazol-2-amine
C[Si](C)(O[Si](C)(C)c1coc2ccc(cc12)C(=O)N3CCC(CC3)c4cccc(CN)c4)c5coc6ccc(cc56)C(=O)N7CCC(CC7)c8cccc(CN)c8	2AJ	[(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzofuran-3,5-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
Cc1cc(Br)c2NC(=O)C(=O)c2c1	2AK	7-bromo-5-methyl-1h-indole-2,3-dione
NC(=O)NC1=NC(=O)NC1=O	2AL	1-(2,5-dioxo-2,5-dihydro-1h-imidazol-4-yl)urea
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P](O)(O)=O	2AM	adenosine-2'-monophosphate
O[S](=O)(=O)c1cccc2cccc(Nc3ccccc3)c12	2AN	8-anilino-1-naphthalene sulfonate
CCCC[C@H](N)CO	2AO	(2s)-2-aminohexan-1-ol
Nc1cccc[nH+]1	2AP	2-aminopyridine
Nc1ccc2ccccc2n1	2AQ	quinolin-2-amine
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)C3	2AR	2'-deoxyaristeromycin-5'-phosphate
C[C@H]([C]O)[C@H](N)[C](O)(=O)=O	2AS	(2s,3s)-3-methyl-aspartic acid
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCC=C)C(=O)NC1=O	2AT	2'-o-allyl thymidine-5'-monophosphate
N[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O	2AU	2'-aminouridine
C[Si](C)(O[Si](C)(C)c1cccc2sc(cc12)C(=O)N3CCC(CC3)c4cccc(CN)c4)c5cccc6sc(cc56)C(=O)N7CCC(CC7)c8cccc(CN)c8	2AV	[(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
C[C@](COC(=O)CCCCC(O)=O)([C@@H](NCCC=O)C(O)=O)[S](O)=O	2AW	6-({(2r,3s)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid
C[C@H]1CS[C@@H]2[C@H](C[C@H]1C(O)=O)C(=O)c3ccncc3C2=O	2AX	(3r,4r,5ar,11ar)-3-methyl-6,11-dioxo-2,3,4,5,5a,6,11,11a-octahydrothiepino[3,2-g]isoquinoline-4-carboxylic acid
COc1c(cc(cc1C(C)(C)C)C2=CC=CNC2=O)C3=Cc4ccc(N[S](C)(=O)=O)cc4C(=O)O3	2AY	n-{3-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1-oxo-1h-isochromen-7-yl}methanesulfonamide
Cc1ccc(cc1)C(=O)N(CCCN)[C@H](C2CC2)C3=Nn4ccc(Cl)c4C(=O)N3Cc5ccccc5	2AZ	n-(3-aminopropyl)-n-[(r)-(3-benzyl-5-chloro-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)(cyclopropyl)methyl]-4-methylbenzamide
Cc1ncc(CC[P](O)(O)=O)c(C=O)c1O	2B0	[2-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)ethyl]phosphonic acid
Cc1ncc(CO[P](O)(O)=O)c(CN=Nc2sc3ccccc3n2)c1O	2B1	(4-{[(e)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Cc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F	2B2	4-(2-methyl-1,3-thiazol-4-yl)-n-(3,3,3-trifluoropropyl)benzamide
CCC[S](=O)(=O)NCc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F	2B3	4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)-n-(3,3,3-trifluoropropyl)benzamide
OC(=O)C(Oc1ccc(Br)cc1)C(O)=O	2B4	2-(4-bromanylphenoxy)propanedioic acid
COc1ccc2n(CC(O)=O)c(CNC(=O)c3oc4ccccc4c3)cc2c1	2B5	2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1h-indol-1-yl)acetic acid
Cc1ncc(CO[P](O)(O)=O)c(CN=NC(=O)c2sc3ccccc3n2)c1O	2B6	(4-{[(e)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
CC(C)CCN1C(=O)C(=Cc2nc(NC(=O)NCC=C)sc12)c3cccnc3	2B7	1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea
CCCn1cnc2C[C@@](CCCN)(CCc12)C(O)=O	2B8	(5r)-5-(3-aminopropyl)-1-propyl-4,5,6,7-tetrahydro-1h-benzimidazole-5-carboxylic acid
CC1=C(O)C(=C/N=NC(=O)c2ccncc2)\C(=CN1)CO[P](O)(O)=O	2B9	[(4z)-5-hydroxy-6-methyl-4-{[(e)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P@](O)(=O)O[C@H]4[C@H]3O)n6cnc7c(N)ncnc67	2BA	(2r,3r,3as,5r,7ar,9r,10r,10as,12r,14ar)-2,9-bis(6-amino-9h-purin-9-yl)octahydro-2h,7h-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide
CC(C)C[C@H]([C@H](O)C(=O)NO)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C	2BB	(2s,3r)-n~4~-[(1s)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-n~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide
Oc1c(Br)cc(/C=N/NC(=O)c2ccc3ccccc3c2)c(O)c1Br	2BC	n'-[(1e)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide
OC[C@H](C=C)N1C=Nc2n(cnc2C1=O)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	2BD	n1-(1-hydroxy-3-buten-2(s)-yl)-2'-deoxyinosine mono phosphoric acid
Oc1c(Br)cc(/C=N/NC(=O)c2ccc(Cl)cc2)c(O)c1Br	2BE	4-chloro-n'-[(1e)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
O[P](O)(=O)[C@@H](NCc1ccccc1)c2ccccc2	2BF	alpha-benzyl-aminobenzyl-phosphonic acid
NCc1sc2ccccc2n1	2BG	1-(1,3-benzothiazol-2-yl)methanamine
N[C@@H](CC\C=C\[B-](O)(O)O)C(O)=O	2BH	[(1e,5s)-5-amino-5-carboxypent-1-enyl](trihydroxy)borate(1-)
Cc1onc(N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1	2BI	2,4,5-trichloro-n-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
Cc1ccc(Oc2cccc(NC(=O)c3cc(ccc3C(O)=O)[N+]([O-])=O)c2)cc1C	2BJ	2-{[3-(3,4-dimethylphenoxy)phenyl]carbamoyl}-4-nitrobenzoic acid
C[C@H](O)[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	2BK	n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-l-allothreonine
CC[C@H]([C@H](N[S](=O)(=O)c1ccc(C)cc1)C(O)=O)C(O)=O	2BL	(3r)-3-ethyl-n-[(4-methylphenyl)sulfonyl]-l-aspartic acid
BrCBr	2BM	dibromomethane
CC1(C)[C@@H]2CC[C@@]1(C)NC2	2BN	(1r,4s)-2-azabornane
C[C@@H](O)[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	2BO	n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-l-threonine
Nc1ncc2nc[nH]c2n1	2BP	9h-purin-2-amine
NC[C@](O)(C[S](O)(=O)=O)c1ccc(Cl)cc1	2BQ	2-hydroxysaclofen
Oc1ccccc1Br	2BR	2-bromophenol
CCOC(=O)c1ccc2nc(N)sc2c1	2BS	ethyl 2-amino-1,3-benzothiazole-6-carboxylate
CCCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O	2BT	2'-o-butyl-thymidine
OC[C@H](O)[C@H](O)CNc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	2BU	(2s,3s)-n6-(2,3,4-trihydroxybutyl)-2'-deoxyadenosine mono phosphoric acid
C[C@H](NC[C@H](O)C[P](O)(=O)CC1CCCCC1)c2ccc(Cl)c(Cl)c2	2BV	(r)-(cyclohexylmethyl)[(2s)-3-{[(1s)-1-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid
CCOC(OCC)[P](O)(=O)CCCN	2BW	(s)-(3-aminopropyl)(diethoxymethyl)phosphinic acid
CC1(C)CO[C@H](CN1)CC(O)=O	2BX	[(2s)-5,5-dimethylmorpholin-2-yl]acetic acid
NC[C@H](C[P](O)(O)=O)c1ccc(Cl)cc1	2BY	phaclofen
Cc1nnc2nc3ccc(cc3c(nc12)c4ccccc4Cl)[N+]([O-])=O	2BZ	5-(2-chlorophenyl)-3-methyl-7-nitropyrazolo[3,4-b][1,4]benzodiazepine
NC[C@H](CC(O)=O)c1ccc(Cl)cc1	2C0	baclofen
CNC(=O)Nc1cc(Br)cc(NC(=O)N[S](=O)(=O)c2sc(CCOC)c(C)c2)n1	2C1	n-({4-bromo-6-[(methylcarbamoyl)amino]pyridin-2-yl}carbamoyl)-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
OC(=O)[C@@]1(O)Oc2ccccc2C=C1	2C2	(2s)-2-hydroxy-2h-chromene-2-carboxylic acid
COc1ncc2C=C(C(=O)Nc3cc(ccc3Cl)C(=O)N[C@H](CCN)c4cccc(Cl)c4)C(=O)Nc2n1	2C3	n-(5-{[(1r)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl}-2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
COC(=O)c1ccc(Cl)c(NC(=O)C2=Cc3cnc(OC)nc3NC2=O)c1	2C4	methyl 4-chloro-3-{[(2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl)carbonyl]amino}benzoate
Cn1cncc1[C@H](OCc2nc(Cl)c(cc2c3cccc(Cl)c3)C#N)c4ccc(cc4)C#N	2C5	2-chloro-5-(3-chloro-phenyl)-6-[(4-cyano-phenyl)-(3-methyl-3h-imidazol-4-yl)-methoxymethyl]-nicotinonitrile
O=C(CCSC1=Nc2ccccc2C(=O)N1)N[C@H]3CC[C@@H](CC3)c4oc(nn4)c5ccccc5	2C6	3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]-n-[trans-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
N[S](=O)(=O)Oc1ccc2C=C(CC3CCCCCC3)[S](=O)(=O)c2c1	2C7	2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate
O=C(CCC1=Nc2ccccc2C(=O)N1)Nc3ccc(cc3)c4oc(nn4)c5ccccc5	2C8	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-n-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide
Cc1cccc(N)c1N	2C9	3-methylbenzene-1,2-diamine
CC(C)C[C@H](NC(=O)c1oc2ccccc2c1)C(=O)N[C@H]3CCCN(CC3=O)[S](=O)(=O)c4ccccn4	2CA	benzofuran-2-carboxylic acid {(s)-3-methyl-1-[3-oxo-1-(pyridin-2-ylsulfonyl)azepan-4-ylcarbamoyl]butyl}amide
CN1CCN(CCNc2ccc(cn2)[S](=O)(=O)Nc3c(C)nn(C)c3C)CC1	2CB	6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-n-(1,3,5-trimethyl-1h-pyrazol-4-yl)pyridine-3-sulfonamide
OC(=O)c1[nH]c(C(O)=O)c(c2c[nH]c3c(Cl)cccc23)c1c4c[nH]c5c(Cl)cccc45	2CC	3,4-bis(7-chloro-1h-indol-3-yl)-1h-pyrrole-2,5-dicarboxylic acid
CCN(CC)Cc1cccc(c1)c2cc(Cl)c(c(Cl)c2)[S](=O)(=O)Nc3c(C)nn(C)c3C	2CD	3,5-dichloro-3'-[(diethylamino)methyl]-n-(1,3,5-trimethyl-1h-pyrazol-4-yl)biphenyl-4-sulfonamide
NC(=N)Nc1ccc(C[C@H](NC(=O)CSc2ccc(Cl)cc2)C(=O)NCCOCCOCC(N)=O)cc1	2CE	n-[2-(2-carbamoylmethoxy-ethoxy)-ethyl]-2-[2-(4-chloro-phenylsulfanyl)-acetylamino]-3-(4-guanidino-phenyl)-propionamide
CC(C)=CCC/C(C)=C/CC\C(C)=C(\F)CO[P](O)(=O)O[P](O)(O)=O	2CF	(2e,6e)-2-fluoro-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate
N[C@@H]([C@@H]1[C@H]([C@@H]1C(O)=O)C(O)=O)C(O)=O	2CG	(1r,2r)-3-[(s)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid
Oc1ccccc1Cl	2CH	2-chlorophenol
OC(=O)CC1(CCCC1)CC(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4	2CJ	(1-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}cyclopentyl)acetic acid
C1Cc2ccccc2CN1	2CK	1,2,3,4-tetrahydroisoquinoline
OC(=O)Cc1c(Cl)cccc1Cl	2CL	(2,6-dichlorophenyl)acetic acid
Cc1cccc(Cl)c1N	2CM	2-chloro-6-methyl-aniline
CCCCCCCCOc1cccc(CSc2ccc(Br)cc2C(O)=O)c1	2CN	5-bromo-2-{[3-(octyloxy)benzyl]sulfanyl}benzoic acid
N[C@@H](CSOO)C(O)=O	2CO	s-hydroperoxycysteine
C[C@@H](CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(O)=O	2CP	2-carboxypropyl-coenzyme a
Cc1cc(N)c(N)cc1Cl	2CQ	4-chloro-5-methylbenzene-1,2-diamine
C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)C(=C/C=C/C[C@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]2CCC[C@H]2C(O)=O)/C#N	2CR	(1r,2r)-2-[(2s,4e,6e,8r,9s,11r,13s,15s,16s)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl]cyclopentanecarboxylic acid
CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c3ccc(OCc4ccc5ccccc5n4)cc13	2CS	3-[3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1h-indol-2-yl]-2,2-dimethylpropanoic acid
COc1ccc(OC)c(NC(=O)COc2ccccc2[P](O)(O)=O)c1	2CT	(2-{2-[(2,5-dimethoxyphenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
CN1CCN(CC1)C(=O)COc2nc3sc(C(=O)NC4CC4)c(N)c3c(C)c2Cl	2CU	3-amino-5-chloro-n-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carboxamide
CCCCCCCCCC(=O)N(CCO)C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	2CV	hega-10
C[C@@H](O)[C@](C)(NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O	2CW	4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-n-[(2s,3r)-3-hydroxy-2-methyl-1-nitroso-1-oxobutan-2-yl]benzamide
C[S](=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c3ccccc13)Cc4occc4	2CX	n-[(2s)-3-(9h-carbazol-9-yl)-2-hydroxypropyl]-n-(furan-2-ylmethyl)methanesulfonamide
Nc1nc(N)c2c(OCCCOc3cccc(F)c3)cccc2n1	2CY	5-[3-(3-fluorophenoxy)propoxy]quinazoline-2,4-diamine
CC(=O)N[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O	2CZ	n-[(3s,4r,5r,6s)-4,5,6-trihydroxyazepan-3-yl]acetamide
Nc1sc2cccc(Cl)c2n1	2D0	4-chloro-1,3-benzothiazol-2-amine
CC(C)CCN[S](=O)(=O)c1ccc(cc1)c2csc(C)n2	2D1	n-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
Cc1oc(cc1C(O)=O)c2ccccc2	2D2	2-methyl-5-phenylfuran-3-carboxylic acid
COC(=O)c1c(C)[nH]nc1c2oncc2	2D3	methyl 3-isoxazol-5-yl-5-methyl-1h-pyrazole-4-carboxylate
Oc1ccc(N[S](=O)(=O)c2sccc2)cc1c3c(O)ccc4ccccc34	2D4	n-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=O)[C@H]4Cc5ccccc5CN4)[C@@H](O)[C@H]3O	2D5	5'-s-(3-{[(3r)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]amino}propyl)-5'-thioadenosine
O=C(CCSC1=Nc2ccccc2C(=O)N1)N[C@@H]3CC[C@H](CC3)Oc4ccc(cc4)C#N	2D6	n-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide
CC(=O)c1ccc(NC(=O)c2cn[nH]c2c3cc(Cl)c(O)cc3O)cc1	2D7	n-(4-acetylphenyl)-5-(5-chloro-2,4-dihydroxyphenyl)-1h-pyrazole-4-carboxamide
C[C@@H](N)[P](O)(=O)C[C@H](C)C(O)=O	2D8	(2r)-3-[(r)-[(1s)-1-aminoethyl](hydroxy)phosphoryl]-2-methylpropanoic acid
C[S](=O)(=O)c1ccc(CN2CCN(CC2)c3cn[nH]c3c4cc(Cl)c(O)cc4O)cc1	2D9	4-chloro-6-(4-{4-[4-(methylsulfonyl)benzyl]piperazin-1-yl}-1h-pyrazol-5-yl)benzene-1,3-diol
Nc1ncnc2n(cnc12)[C@H]3CC[C@@H](CO[P](O)(O)=O)O3	2DA	2',3'-dideoxyadenosine-5'-monophosphate
OC[C@H](O)CO[B-](O)(O)O	2DB	(s)-(2,3-dihydroxypropoxy)trihydroxyborate
CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2DC	(3alpha,8alpha,22r)-cholest-5-ene-3,20,22-triol
N[S](=O)(=O)c1ccc(CNC(=O)c2cn[nH]c2c3cc(Cl)c(O)cc3O)cc1	2DD	3-(5-chloro-2,4-dihydroxy-phenyl)-1h-pyrazole-4-carboxylic acid 4-sulfamoyl-benzylamide
CC(C)=CCC/C(C)=C/CC/C=C/CO[P](O)(=O)O[P](O)(O)=O	2DE	(2e,6e)-7,11-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate
O[C@H]1C[C@H](NC=O)O[C@@H]1CO[P](O)(O)=O	2DF	n-(2-deoxy-beta-d-erytho-pentofuranosyl-5-phosphate) formamide
OC[C@H]1O[C@H](O)C[C@@H](O)[C@H]1O	2DG	2-deoxy-alpha-d-galactopyranose
COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(cc3)C(F)(F)F	2DH	[5-methoxy-2-({[4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1h-indol-1-yl]acetic acid
OC[C@@H]1CC[C@@H](O1)n2cnc3C(=O)NC=Nc23	2DI	9-[(2r,5r)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,9-dihydro-6h-purin-6-one
COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(cc3)C(C)(C)C	2DJ	(2-{[(4-tert-butylphenyl)sulfonyl]carbamoyl}-5-methoxy-1h-indol-1-yl)acetic acid
COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)N3CCOCC3	2DK	{5-methoxy-2-[(morpholin-4-ylsulfonyl)carbamoyl]-1h-indol-1-yl}acetic acid
CCN(CC)C(=O)c1ccc(O)c(OC)c1	2DL	2-methyl-4-diethylamide-phenol
O[C@@H](COCc1ccc2ccc3cccc4ccc1c2c34)CO[P](O)(O)=O	2DM	2-hydroxy-3-(pyren-1-ylmethoxy)propyl dihydrogen phosphate
COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3sc(NC(C)=O)nn3	2DN	[2-({[5-(acetylamino)-1,3,4-thiadiazol-2-yl]sulfonyl}carbamoyl)-5-methoxy-1h-indol-1-yl]acetic acid
CCCC[C@H](N)C(O)O	2DO	(2s)-2-aminohexane-1,1-diol
CO[P@@](O)(=O)OC[C@H](O)CO[P@](O)(=O)OC[C@@H](COCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)OCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C	2DP	3-[[3-methylphosphono-glycerolyl]phosphonyl]-[1,2-di[2,6,10,14-tetramethyl-hexadecan-16-yl]glycerol
COc1ccc(cc1)[S](=O)(=O)NC(=O)c2cc3cc(OC)ccc3n2CC(O)=O	2DQ	(5-methoxy-2-{[(4-methoxyphenyl)sulfonyl]carbamoyl}-1h-indol-1-yl)acetic acid
OC[C@H]1O[C@@H](O)C[C@@H]1O	2DR	2-deoxy-beta-d-erythro-pentofuranose
OC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c2cccc(O)c2O)C(O)=O	2DS	n-[(2,3-dihydroxyphenyl)carbonyl]-o-[(2r)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-hydroxypropanoyl]-l-serine
CC1=CN([C@H]2CC[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	2DT	3'-deoxythymidine-5'-monophosphate
COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)Cc3ccccc3	2DU	{2-[(benzylsulfonyl)carbamoyl]-5-methoxy-1h-indol-1-yl}acetic acid
COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)Cc3ccc(cc3)C(F)(F)F	2DV	[5-methoxy-2-({[4-(trifluoromethyl)benzyl]sulfonyl}carbamoyl)-1h-indol-1-yl]acetic acid
COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc4ccccc4c3	2DW	{5-methoxy-2-[(naphthalen-2-ylsulfonyl)carbamoyl]-1h-indol-1-yl}acetic acid
CC[C@H](NC)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCOc5ccccc45	2DX	(3s,8ar)-2-[(2s)-2-cyclohexyl-2-{[(2s)-2-(methylamino)butanoyl]amino}acetyl]-n-[(4r)-3,4-dihydro-2h-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
CC[C@H](NC)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H]3Cc4ccccc4N3C[C@H]2C(=O)N[C@@H]5CCOc6ccccc56	2DY	(3s,10as)-2-[(2s)-2-cyclohexyl-2-{[(2s)-2-(methylamino)butanoyl]amino}acetyl]-n-[(4r)-3,4-dihydro-2h-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide
COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(cc3[N+]([O-])=O)C(F)(F)F	2DZ	[5-methoxy-2-({[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1h-indol-1-yl]acetic acid
CCNC(=O)c1n[nH]c(c2cc(Cl)c(O)cc2O)c1N3CCNCC3	2E1	5-(5-chloro-2,4-dihydroxyphenyl)-n-ethyl-4-piperazin-1-yl-1h-pyrazole-3-carboxamide
CC1=CN([C@H]2C[C@H]3O[C@](OC[C@H]3O2)(c4ccc(cc4)C(O)=O)[P](O)(O)=O)C(=O)NC1=O	2E2	1-{3,5-o-[(4-carboxyphenyl)(phosphono)methylidene]-2-deoxy-beta-d-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1h,3h)-dione
Cc1cc2c(cc1c3cc(/C=C/C(O)=O)ccc3O)C(C)(C)CCC2(C)C	2E3	(2e)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid
O[P](O)(=O)O[P](O)(=O)OCc1cccnc1	2E4	pyridin-3-ylmethyl trihydrogen diphosphate
O[P](O)(=O)O[P](O)(=O)OCc1ccncc1	2E5	pyridin-4-ylmethyl trihydrogen diphosphate
O[P](O)(=O)O[P](O)(=O)OCc1ccccn1	2E6	pyridin-2-ylmethyl trihydrogen diphosphate
O[P](O)(=O)O[P](O)(=O)OCc1ccc(Cl)nc1	2E7	(6-chloropyridin-3-yl)methyl trihydrogen diphosphate
CCOc1ccc2cc(ccc2c1)c3nn(CC4CCN(C)CC4)c5ncnc(N)c35	2E8	3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl)methyl]-1h-pyrazolo[3,4-d]pyrimidin-4-amine
Oc1c(CNCCCNC(=O)Nc2cscc2)cc(Cl)cc1CC=C	2E9	1-(3-{[5-chloro-2-hydroxy-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea
N[C@H](COc1cncc(c1)c2ccc3cnccc3c2)C[C@H]4C=Nc5ccccc45	2EA	(1s)-2-(1h-indol-3-yl)-1-{[(5-isoquinolin-6-ylpyridin-3-yl)oxy]methyl}ethylamine
Oc1c(I)cc(Cl)cc1CNCCCNC(=O)Nc2cscc2	2EB	1-{3-[(5-chloro-2-hydroxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea
CCn1cnc2c(N)ncnc12	2EC	9-ethyl-9h-purin-6-ylamine
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO)NC(C)=O	2ED	n-[(1r,2r,3e)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]acetamide
Clc1cc(CNCCCNC(=O)Nc2cscc2)c(OCc3ccccc3)c(CC=C)c1	2EE	1-(3-{[2-(benzyloxy)-5-chloro-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea
CCOc1c(I)cc(Cl)cc1CNCCCNC(=O)Nc2cscc2	2EF	1-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea
CCNC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	2EG	2'-deoxy-n-ethylguanosine 5'-phosphate
CCCC[C@H](CC)CO	2EH	(2s)-2-ethylhexan-1-ol
CCC(=O)N1C[C@H](C[C@H]1C)n2cc(c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4	2EI	2-methyl-5-[[3-[1-[(3~{s},5~{r})-5-methyl-1-propanoyl-pyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{h}-isoindol-1-one
O=C(NCCCNCc1cccc(c1)C#C)Nc2cscc2	2EJ	1-{3-[(3-ethynylbenzyl)amino]propyl}-3-thiophen-3-ylurea
Clc1sc(Cl)c(CNCCCNC(=O)Nc2cscc2)c1	2EK	1-(3-{[(2,5-dichlorothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea
Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCCOCCO)C3)c[nH]c12	2EL	(3r,4s)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[2-(2-hydroxyethoxy)ethyl]sulfanyl}methyl)pyrrolidin-3-ol
Cc1sc2ccccc2c1CNCCCNC(=O)Nc3cscc3	2EM	1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea
Clc1cc(CNCCCNC(=O)Nc2cscc2)c(OCC=C)c(CC=C)c1	2EN	1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy)benzyl]amino}propyl)-3-thiophen-3-ylurea
CN1N=C(CC(=O)Nc2ccc3c4CCCCc4oc3c2)c5ccccc5C1=O	2EO	2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-n-(6,7,8,9-tetrahydrodibenzo[b,d]furan-3-yl)acetamide
CC[C@H]1CCCCN1	2EP	2-ethylpiperidine
CCNC(=O)c1noc(c2cc(Cl)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3	2EQ	5-(5-chloro-2,4-dihydroxyphenyl)-n-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide
NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)CO[P](O)(O)=O	2ER	[(2r,3s,4r,5r)-5-[4-aminocarbonyl-5-[[(z)-[(3r,4r)-3,4-dihydroxy-2-oxo-5-phosphonooxy-pentyl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate
CC(C)C[C@H](NCc1c(O)ccc2C(=CC(=O)Oc12)C)C(O)=O	2ET	n-[(7-hydroxy-4-methyl-2-oxo-2h-chromen-8-yl)methyl]-l-leucine
OC(c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)c3sccc3)(C(F)(F)F)C(F)(F)F	2EU	1,1,1,3,3,3-hexafluoro-2-{4-[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol
Clc1ccccc1[S](=O)(=O)N2C[C@H]([C@@H](C2)C(=O)N3CCOCC3)C(=O)NCC=N	2EV	(3s,4s)-1-[(2-chlorophenyl)sulfonyl]-n-[(2e)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)pyrrolidine-3-carboxamide
N=CCNC(=O)[C@@H]1CN(C[C@H]1C(=O)N2CCOCC2)[S](=O)(=O)c3ccccc3	2EW	(3s,4s)-n-[(2e)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)-1-(phenylsulfonyl)pyrrolidine-3-carboxamide
CN1C(=N[C@@]2([C@H]3COCC[C@@H]3Oc4ccc(cc24)c5cccnc5F)C1=O)N	2EX	(4r,4a's,10a's)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'h-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1h)-one
C[C@@H](OC1=CC(=O)Nc2ccccc12)c3cn(nn3)c4ccc(Cl)cc4	2EY	4-{(1r)-1-[1-(4-chlorophenyl)-1h-1,2,3-triazol-4-yl]ethoxy}quinolin-2(1h)-one
CCc1[nH]ccn1	2EZ	2-ethylimidazole
CC(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)C(N)=O	2F0	2-chloro-5-{[(2-{3-[(1e)-n-hydroxyethanimidoyl]phenyl}propan-2-yl)carbamoyl]amino}benzamide
CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)cc2	2F1	1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
COC	2F2	dimethyl ether
Cc1cc2c(cc1F)n(Cc3cc4ccccc4nc3Cl)c(C(O)=O)c2C5=CC=CNC5=O	2F3	1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1h-indole-2-carboxylic acid
CNc1cc(ccn1)c2cccnc2Oc3ccc(Nc4[nH]c5c(F)c(F)ccc5n4)cc3	2F4	2-{4-[(6,7-difluoro-1h-benzimidazol-2-yl)amino]phenoxy}-n-methyl-3,4'-bipyridin-2'-amine
O=C(c1[nH]c2ccccc2n1)c3ccc(Oc4nccnc4N5CCOCC5)cc3	2F5	1h-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl]oxy}phenyl)methanone
Cn1cc(c(C)n1)c2cc[nH]n2	2F6	1',3'-dimethyl-1h,1'h-3,4'-bipyrazole
CC[C@@H](C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CO[P](O)(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O	2F7	n-(4-fluorobenzoyl)-l-alloisoleucyl-o-[(s)-{[(1s)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-l-serine
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	2F8	methyl 2-acetamido-2-deoxy-alpha-d-glucopyranoside
CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CO[P](O)(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O	2F9	n-(4-fluorobenzoyl)-l-valyl-o-[(s)-{[(1s)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-l-serine
Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	2FA	2-(6-amino-2-fluoro-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
COc1ccc(cc1)[C@@]2(N=C(N)c3nc(C)sc23)c4cccc(c4)c5cncnc5	2FB	(6r)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-d][1,3]thiazol-4-amine
CN1CCN(CC1)C(=O)Nc2ccc3CCC[C@@H](NC(=O)c4ccccc4)c3c2	2FC	n-[(8r)-8-(benzoylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylpiperazine-1-carboxamide
Nc1nc(F)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3	2FD	5-(6-amino-2-fluoro-purin-9-yl)-2-hydroxymethyl-tetrahydro-furan-3-ol
O[C@H]1[C@H](F)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c4nccn4cnc23	2FE	2'-fluoro-2'-deoxy-1,n6-ethenoadenine
NCc1ccc2OCC3(CCN(CC3)C(=O)c4oc(cc4)C#Cc5ccccc5)c2c1	2FF	(5-(aminomethyl)-2h-spiro[benzofuran-3,4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone
OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@H]1O	2FG	2-deoxy-2-fluoro-beta-d-galactopyranose
Cc1c(CCC(O)=O)c2n3c1C=C4C(=C(C)C5=[N+]4[Fe@@]36N7C(=CC8=[N+]6C(=C2c9ccccc9)C(=C8C)CCC(O)=O)C(=C(C=C)C7=C5)C)C=C	2FH	2-phenylheme
O[C@H]1[C@H](F)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23	2FI	2'-fluoro-2'-deoxyinosine
[Ru++]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccccc6c7ccccn|27)|n8cccc9c8c%10n|3cccc%10c%11nc%12c%13cccn%14|[Ru++]|%15|%16(|n%17ccccc%17c%18ccccn|%15%18)(|n%19ccccc%19c%20ccccn|%16%20)|n%21cccc(c%21c%13%14)c%12nc9%11	2FJ	tetrakis(2,2'-bipyridine-kappa~2~n~1~,n~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~n~4~,n~5~:2kappa~2~n~13~,n~14~)diruthenium(4+) l enantiomer
O=[O-]	2FK	superoxo ion
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](F)[C@@H](O)[C@H]1O	2FL	2-fluoro-2-deoxy-lactose
N[C@@H](CCSC(F)F)C(O)=O	2FM	s-(difluoromethyl)homocysteine
CC(C)N1CCC(CC1)C(=O)Nc2c(OCCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc2OCc4cc(on4)c5sc(Cl)cc5	2FN	n-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-[3-(beta-d-glucopyranosyloxy)propoxy]phenyl)-1-(propan-2-yl)piperidine-4-carboxamide
O/C=C\C=C(/C(O)=O)C(=N)C(O)=O	2FO	(2z,3z)-2-[(2z)-3-hydroxyprop-2-en-1-ylidene]-3-iminobutanedioic acid
O[C@H](CO[P](O)(O)=O)[C@H](O)[C@@H](O)C(=O)CO[P](O)(O)=O	2FP	1,6-fructose diphosphate (linear form)
CN1C(=O)C(=Cc2cnc(C)nc12)N	2FQ	6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8h)-one
C[C@H](Nc1cc2n(nc(C)c2cn1)c3cccc(CCC(N)=O)c3)c4ccccc4	2FR	3-[3-(3-methyl-6-{[(1s)-1-phenylethyl]amino}-1h-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide
OC(=O)[C@H]1CCCC[C@H]1C(=O)N2CCc3ccccc3[C@H]2CN4Cc5ccccc5C4=O	2FS	(1s,2r)-2-{[(1s)-1-[(1-oxo-1,3-dihydro-2h-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1h)-yl]carbonyl}cyclohexanecarboxylic acid
OC(=O)CCC(F)(F)C(O)=O	2FT	2,2-difluoropentanedioic acid
O=C\C=C\C=O	2FU	but-2-enedial
OC(=O)Cc1sc2ccccc2c1	2FX	1-benzothiophen-2-ylacetic acid
CCC(=O)c1ccc(O)cc1O	2FY	1-(2,4-dihydroxy-phenyl)-propan-1-one
CNC(=O)O[C@H]1COc2ccc(cc2[C@@H]1NC(=O)c3ccc(F)cc3)N4CCN(CC4)C5COC5	2FZ	(3r,4s)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2h-chromen-3-yl methylcarbamate
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(N)=O	2G0	(2s)-1-[(2s)-6-amino-2-({[(2s,3s,4r,5s,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yl]acetyl}amino)hexanoyl]-n-[(1s)-1-carbamoyl-3-methylbutyl]pyrrolidine-2-carboxamide
Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NCCC(F)(F)F	2G1	4-(2-methyl-1,3-thiazol-4-yl)-n-(3,3,3-trifluoropropyl)benzenesulfonamide
N[C@@H](CCC(=O)N[C@@H](CO[P](O)(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O	2G2	l-gamma-glutamyl-o-[(s)-{[(1s)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-l-serine
CC(C)(C)CCN	2G3	3,3-dimethylbutan-1-amine
OC(=O)CC[C@H](N[P](O)(=O)OCCCCc1ccccc1)C(O)=O	2G4	n-[(s)-hydroxy(4-phenylbutoxy)phosphoryl]-l-glutamic acid
OC(=O)CC[C@H](N[P](O)(=O)OC[C@H](NC(=O)c1ccccc1)C(O)=O)C(O)=O	2G5	n-[(s)-[(2s)-2-(benzoylamino)-2-carboxyethoxy](hydroxy)phosphoryl]-l-glutamic acid
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCC(C)(C)C	2G6	p-((((benzyloxy)carbonyl)amino)methyl)-n-((s)-1-((3,3-dimethylbutyl)amino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid
CC(C)CNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1	2G7	p-((((benzyloxy)carbonyl)amino)methyl)-n-((s)-1-(isobutylamino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid
CCCNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1	2G8	p-((((benzyloxy)carbonyl)amino)methyl)-n-((s)-4-methyl-1-oxo-1-(propylamino)pentan-2-yl)phosphonamidic acid
CC[C@H](C)CNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1	2G9	p-((((benzyloxy)carbonyl)amino)methyl)-n-((s)-4-methyl-1-(((s)-2-methylbutyl)amino)-1-oxopentan-2-yl)phosphonamidic acid
CSc1sc(Sc2c(C)[nH]nc2C)nn1	2GA	2-[(3,5-dimethyl-1h-pyrazol-4-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
OC(=O)CC[C@H](N[P](O)(=O)OCc1ccc(cc1)c2ccccc2)C(O)=O	2GB	n-[(s)-(biphenyl-4-ylmethoxy)(hydroxy)phosphoryl]-l-glutamic acid
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCc2ccccc2	2GC	p-((((benzyloxy)carbonyl)amino)methyl)-n-((s)-4-methyl-1-oxo-1-(phenethylamino)pentan-2-yl)phosphonamidic acid
CNc1cc(nc(N)n1)c2cccc(Cl)c2Cl	2GD	6-(2,3-dichlorophenyl)-n~4~-methylpyrimidine-2,4-diamine
Nc1nc(NC2CC2)cc(n1)c3cccc(Cl)c3Cl	2GE	n~4~-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine
NC1=NC(=O)N(C=C1Cl)[C@H]2CC(=O)[C@@H](CO[P](O)(O)=O)O2	2GF	[(2r,5r)-5-(4-amino-5-chloro-2-oxopyrimidin-1(2h)-yl)-3-oxotetrahydrofuran-2-yl]methyl dihydrogen phosphate
CCNC(=O)c1noc(c2cc(Cl)c(O)cc2O)c1c3ccc(OC)cc3	2GG	5-(5-chloro-2,4-dihydroxyphenyl)-n-ethyl-4-(4-methoxyphenyl)isoxazole-3-carboxamide
CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	2GH	n~3~-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-n-pentyl-beta-alaninamide
CCC(=O)N1CCC[C@H](C1)n2nc(c3cn(CCc4ccccc4)nn3)c5c(N)ncnc25	2GI	1-[(3~{r})-3-[4-azanyl-3-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
CCNC(=O)c1noc(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3	2GJ	5-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-n-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide
OB(O)c1sc2ccccc2c1/C=C/C(O)=O	2GK	(2e)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid
C[C@H]1O[C@@H](O)C[C@@H](O)[C@H]1OC(C)=O	2GL	4-o-acetyl-2,6-dideoxy-beta-d-galactopyranose
CN1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O	2GM	dihydroergotamine
Clc1cc(Cl)c(cc1C(=O)Nc2sc3CN(CCc3c2C#N)Cc4ccc(cc4)c5n[nH]nn5)[S](=O)(=O)N6CCOCC6	2GN	n-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morpholinosulfonyl)benzamide
CCC1=C(C)C2=Cc3n4[Zn]5|6|N2=C1C=c7n5c8=C(C9=N|6C(=Cc4c(C)c3C(C)=O)C(=C9CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C(=C(O)c8c7C)C(=O)OC	2GO	[methyl 9-acetyl-14-ethyl-20-hydroxy-4,8,13,18-tetramethyl-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-3,4,20,21-tetradehydrophorbine-21-carboxylatato(2-)-kappa~4~n~23~,n~24~,n~25~,n~26~]zinc
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P](O)(O)=O	2GP	guanosine-2'-monophosphate
O=C1NC(=Cc2ccccc12)N3CCCC3	2GQ	3-(pyrrolidin-1-yl)isoquinolin-1(2h)-one
OC(=O)CC[C@H](N[P](O)(=O)OCCNC(=O)c1ccccc1)C(O)=O	2GR	n-[(s)-[2-(benzoylamino)ethoxy](hydroxy)phosphoryl]-l-glutamic acid
CO[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	2GS	2-o-methyl-alpha-d-galactopyranose
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCC#C)C(=O)NC1=O	2GT	2'-o-propargyl thymidine-5'-monophosphate
CC1(C)CC(=O)Nc2cc(NC(=O)c3cc(ccc3F)c4ccc5nc(N)ncc5c4)ccc12	2GU	5-(2-aminoquinazolin-6-yl)-n-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide
CC1(C)OC(=O)N([C@H]1c2ccccc2)c3ccc(cc3)c4cnc(N)c(c4)c5ncccn5	2GV	(4s)-3-{4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]phenyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
OC[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=C(C(=O)NC3=O)c4ccccc4)[C@H](O)[C@@H](O)[C@H]1O	2GW	5-phenyl-uridine-5'-alpha-d-galactosyl-diphosphate
N[C@@H](C(c1ccccc1)c2ccccc2)C(O)=O	2GX	beta-phenyl-l-phenylalanine
CC1(C)OC(=O)N([C@H]2CC[C@@H](CC2)c3cnc(N)c(c3)c4ncccn4)[C@H]1c5ccccc5	2GY	(4s)-3-{trans-4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]cyclohexyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCC(C)(C)C	2GZ	p-((((benzyloxy)carbonyl)amino)methyl)-n-((s)-4-methyl-1-(neopentylamino)-1-oxopentan-2-yl)phosphonamidic acid
CC(C)CCNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1	2H0	p-((((benzyloxy)carbonyl)amino)methyl)-n-((s)-1-(isopentylamino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid
CC(C)n1nc(c2cc(C)c3nc(OCc4ccccc4)ccc3c2)c5c(N)ncnc15	2H1	3-[2-(benzyloxy)-8-methylquinolin-6-yl]-1-(propan-2-yl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
FC(F)(F)CCNC(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2	2H2	4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-n-(3,3,3-trifluoropropyl)benzamide
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	2H3	(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol
Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1O	2H4	(1s)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](F)[C@H]1O	2H5	3-deoxy-3-fluoro-beta-d-galactopyranose
ONC(=O)C[C@@H](Cc1ccc2ccccc2c1)n3cc(CNC(=O)c4ccc(F)cc4)nn3	2H7	4-fluoro-n-({1-[(2r)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1h-1,2,3-triazol-4-yl}methyl)benzamide
CCC(CC)O[C@@H]1CC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O	2H8	(3s,4r,5r)-4-(acetylamino)-3-amino-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
OC(=O)CC[C@H](N[P](O)(=O)OC[C@@H](NC(=O)c1ccccc1)C(O)=O)C(O)=O	2H9	n-[(s)-[(2r)-2-(benzoylamino)-2-carboxyethoxy](hydroxy)phosphoryl]-l-glutamic acid
OCC(=O)CO	2HA	dihydroxyacetone
O=C(Nc1nn2c(cccc2c3ccc(CN4CC[S](=O)(=O)CC4)cc3)n1)C5CC5	2HB	n-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide
OC(=O)\C=C\c1ccccc1O	2HC	(2e)-3-(2-hydroxyphenyl)acrylic acid
CCCCCCCC[P@H](=O)OC[C@@H](COCCCC)OCCCC	2HD	(2r)-2,3-dibutoxypropyl (r)-octylphosphinate
OCC[P](O)(O)=O	2HE	(2-hydroxyethyl)phosphonic acid
N[C@@H](Cc1c[nH]c(F)[nH+]1)C(O)=O	2HF	2-fluoro-l-histidine
O[C@H](CCC(O)=O)C(O)=O	2HG	(2r)-2-hydroxypentanedioic acid
Cn1nccc1C(=O)Nc2cccnc2	2HH	1-methyl-n-(pyridin-3-yl)-1h-pyrazole-5-carboxamide
O[C@H]1Oc2cc(O)ccc2C(=O)[C@@H]1c3ccc(O)cc3	2HI	(2s,3r)-2,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4h-chromen-4-one
CC(C)(C)c1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)Nc3cccnc3	2HJ	4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-n-(pyridin-3-yl)benzamide
COc1cc2cc3c([nH][nH]c3c2cc1OCCN4CCCCC4)c5ccc(cc5)c6ccc(O)cc6	2HK	4'-{6-methoxy-7-[2-(piperidin-1-yl)ethoxy]-1,2-dihydroindeno[1,2-c]pyrazol-3-yl}biphenyl-4-ol
O=C(Nc1cccnc1)c2ccc3n(CC4CCN(CC4)C(=O)c5ccccc5)cnc3c2	2HL	1-[(1-benzoylpiperidin-4-yl)methyl]-n-(pyridin-3-yl)-1h-benzimidazole-5-carboxamide
CC(C)C[C@H](CC(=O)NO)C(O)=O	2HM	(2r)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic acid
O[C@@H]1C[C@@](O)([C@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)[C@H]1O)C(O)=O	2HN	(1r,2s,4s,5r)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
NC(=O)c1ccc(F)c(F)c1	2HO	3,4-difluorobenzamide
O[P](O)([O-])=O	2HP	dihydrogenphosphate ion
Clc1ccc2NC(=O)C(=O)c2c1	2HQ	5-chloro-1h-indole-2,3-dione
CCCCCC[P@@](O)(=O)OC[C@H](C)Cc1ccccc1	2HR	hexylphosphonic acid (r)-2-methyl-3-phenylpropyl ester
CCCCCC[P@@](O)(=O)OC[C@@H](C)Cc1ccccc1	2HS	hexylphosphonic acid (s)-2-methyl-3-phenylpropyl ester
Cc1cccc(c1)C#N	2HT	3-methylbenzonitrile
[O-][N+](=O)c1ccc2[nH]ccc2c1	2HU	5-nitro-1h-indole
CC(=O)Nc1scc(n1)C(=O)Nc2ccccc2N3CCCCC3	2HV	2-(acetylamino)-n-[2-(piperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
N[C@H]1CCCN(C1)c2ccncc2NC(=O)c3nccnc3N	2HW	3-amino-n-{4-[(3s)-3-aminopiperidin-1-yl]pyridin-3-yl}pyrazine-2-carboxamide
C[C@H]1CN(C[C@@H](N)[C@@H]1O)c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F	2HX	n-{4-[(3r,4r,5s)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OCCO	2HY	2-hydroxyethyl (4r)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
OC(=O)\C=C/c1cccc(c1)c2cccc(c2)[N+]([O-])=O	2HZ	(2z)-3-(3'-nitrobiphenyl-3-yl)prop-2-enoic acid
CCC(=O)N1CC[C@@H](C1)n2cc(c(n2)c3cccc(OC)c3)c4ncnc5cc(OC)c(OC)cc45	2I0	1-[(3~{s})-3-[4-(6,7-dimethoxyquinazolin-4-yl)-3-(3-methoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one
O[W]123(O)O[P@@]4(=O)[O+]5[W]6(O)(O)(O[P@@]7(=O)[O+]1[W]8(O)(O)(O2)O[W]9(O)(O)(O[W]5(O)(O)(O6)[O+]79)[O+]48)O3	2I2	pentadecaoxodiphosphopentatungstate
Clc1cn2ccsc2n1	2I3	6-chloranylimidazo[2,1-b][1,3]thiazole
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O	2I4	3alpha-[(3-carboxy-3-methylbutanoyl)oxy]-8alpha,9beta,10alpha,13alpha,17alpha,19beta-lup-20(29)-en-28-oic acid
CCC(=O)N1CCC[C@H](C1)n2nc(c3cn(nn3)c4cc(Br)ccc4O)c5c(N)ncnc25	2I5	1-[(3~{r})-3-[4-azanyl-3-[1-(5-bromanyl-2-oxidanyl-phenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
CCC(=O)N1CC(C1)Oc2cc3c(cc2OC)ncnc3c4c[nH]nc4c5cccc(OC)c5	2I6	1-[3-[7-methoxy-4-[3-(3-methoxyphenyl)-1~{h}-pyrazol-4-yl]quinazolin-6-yl]oxyazetidin-1-yl]propan-1-one
Cc1cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)cc(c1)c4ncccn4	2I7	(2r,3r,4r,5s)-2-(hydroxymethyl)-1-[(3-{[3-methyl-5-(pyrimidin-2-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
CCC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCc4cn(nn4)c5ccccc5C	2I8	3-(1~{h}-indazol-3-yl)-~{n}-[[1-(2-methylphenyl)-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide
CN(C)C(=O)\C=C/CNCCOc1ccc(Oc2c(sc3cc(O)ccc23)c4ccc(O)cc4)cc1	2I9	(~{z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenoxy]ethylamino]-~{n},~{n}-dimethyl-but-2-enamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3I	2IA	2'-deoxy-2'-iodoadenosine 5'-(dihydrogen phosphate)
Cc1ccccc1I	2IB	2-iodobenzyl group
CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2c3ccc(cc3)C#N)Cc4scc(c4)C(O)=O)c5cc(Cl)cc(Cl)c5	2IC	5-[(5s,9r)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro [4.4]non-7-yl]methyl]-3-thiophenecarboxylicacid
CNc1nc(I)nc2n(cnc12)[C@H]3C[C@H](O[P](O)(O)=O)[C@]4(CO[P](O)(O)=O)C[C@H]34	2ID	[(1r,2s,4s,5s)-4-[2-iodo-6-(methylamino)-9h-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate
CCC(=O)N1CCC[C@@H](C1)c2cnc(Oc3ccc(Oc4ccccc4)cc3)c(c2)C(N)=O	2IE	2-(4-phenoxyphenoxy)-5-[(3r)-1-(prop-2-enoyl)piperidin-3-yl]pyridine-3-carboxamide
ONC(=O)[C@@H](CCCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCCC[C@@H](N[S](=O)(=O)c2ccc(OCc3cc(Br)cc(Br)c3)cc2)C(=O)NO)N[S](=O)(=O)c4ccc(OCc5cc(Br)cc(Br)c5)cc4	2IF	~{n}1,~{n}3-bis[4-[[(4~{r})-4-[[4-[[3,5-bis(bromanyl)phenyl]methoxy]phenyl]sulfonylamino]-5-(oxidanylamino)-5-oxidanylidene-pentyl]amino]-4-oxidanylidene-butyl]benzene-1,3-dicarboxamide
CCc1nc(N)nc(N)c1c2ccc3c(c2)n(CCCOC)c4ccccc34	2IG	6-ethyl-5-[9-(3-methoxypropyl)-9h-carbazol-2-yl]pyrimidine-2,4-diamine
C(CCCn1ccnc1)CCn2ccnc2	2IH	1,1'-hexane-1,6-diylbis(1h-imidazole)
CCC(=O)N1CC[C@@H](C1)n2cc(c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4	2II	2-methyl-5-[[3-[1-[(3~{s})-1-propanoylpyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{h}-isoindol-1-one
NC(=O)c1cc(cnc1Oc2ccc(Oc3ccccc3)cc2)[C@@H]4CCCN(C4)C=N	2IJ	5-{(3s)-1-[(z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
Cc1cc(N)nc(CCc2cccc(c2)[C@@H](N)Cc3cc(C)cc(N)n3)c1	2IK	6-[(2s)-2-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethyl]-4-methylpyridin-2-amine
CCCCCCCCCCC[C@H](CC(O)=O)OC(=O)CCCCCCCCCCC	2IL	(3r)-3-(dodecanoyloxy)tetradecanoic acid
N=C1CCCCN1	2IM	piperidin-2-imine
NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)N[S](=O)(=O)Cc2ccccc2)cc1	2IN	n-(benzylsulfonyl)seryl-n~1~-{4-[amino(imino)methyl]benzyl}glycinamide
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O	2IO	(3s,6s)-3,6-bis(2-methylpropyl)piperazine-2,5-dione
O[C@@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O[P](O)(O)=O	2IP	d-myo-inositol-1,4-bisphosphate
CCCCCCNCC(O)=O	2IQ	2-(hexylamino)ethanoic acid
CC(C)c1ccc(C)c(Oc2nccc(n2)c3n(cnc3c4ccc(cc4)C(F)(F)F)[C@@H]5CCN(CCN(C)C)C5)c1	2IR	n,n-dimethyl-2-[(3r)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1h-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
OC(=O)CCC(=N)C(O)=O	2IT	(2z)-2-iminopentanedioic acid
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3oc4ccccc4c3	2IU	[[(2r,3s,5r)-5-[5-(1-benzofuran-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Fc1cccc2[nH]cc(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c12	2IV	(3~{s},8~{a}~{s})-3-[(4-fluoranyl-1~{h}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Cc1ccnc2c(NC(=O)c3ccc(cc3)N4C(=O)[C@@H]5[C@H]6C[C@H](C=C6)[C@@H]5C4=O)cccc12	2IW	4-[(3ar,4s,7r,7as)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2h-4,7-methanoisoindol-2-yl]-n-(4-methylquinolin-8-yl)benzamide
CN(CC(=O)N1CCN(CC1)c2nc(nc(n2)c3cnc(N)nc3C(F)F)N4CCOCC4)C(=O)C5CCN(CC5)C(=O)C=C	2IX	n-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-n-methyl-1-(prop-2-enoyl)piperidine-4-carboxamide
CSc1[nH]nc(c2ccc(Cl)cc2)c1C#N	2IY	3-(4-chlorophenyl)-5-methylsulfanyl-1~{h}-pyrazole-4-carbonitrile
CC(C)N(C(C)C)C(=O)c1cc(F)ccc1Oc2cncnc2N3CC4(CCN(CC4)C(=O)[C@H]5N[C@H]6CC[C@@H]5C(=C)C6)C3	2IZ	5-fluoro-2-[(4-{7-[(1s,3s,4r)-5-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl}pyrimidin-5-yl)oxy]-n,n-di(propan-2-yl)benzamide
OC(=O)c1cc2[nH]c3CCCCc3c2cc1Cl	2J1	6-chloro-2,3,4,9-tetrahydro-1h-carbazole-7-carboxylic acid
OC(=O)[C@@H]1CCCc2c1[nH]c3ccc(Cl)cc23	2J2	(1r)-6-chloro-2,3,4,9-tetrahydro-1h-carbazole-1-carboxylic acid
C[C@@H](O)CO[C@H](C)CO[C@H](C)CO	2J3	(2r)-2-{[(2r)-2-{[(2r)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol
NC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1	2J4	(3ar,5r,6s,7r,7ar)-2-amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3ah-pyrano[3,2-d][1,3]thiazole-6,7-diol
Cc1cccnc1NCc2ccccc2O	2J5	2-{[(3-methylpyridin-2-yl)amino]methyl}phenol
Oc1cc(F)ccc1CNc2ncccc2c3ncccn3	2J6	5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol
Oc1ccccc1CNc2cc(NCc3ccccc3O)ncn2	2J7	2,2'-[pyrimidine-4,6-diylbis(iminomethanediyl)]diphenol
CC(C)[C@@H]1NC(=O)c2c[se]c(n2)[C@@H](NC(=O)c3c[se]c(n3)[C@@H](NC(=O)c4c[se]c1n4)C(C)C)C(C)C	2J8	(4s,11s,18s)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
Fc1ccc2N(CN[S](=O)(=O)c2c1)C3CC3	2J9	4-cyclopropyl-7-fluoro-3,4-dihydro-2h-1,2,4-benzothiadiazine 1,1-dioxide
C\C(CO)=C/CC[P](O)(=O)O[P](O)(O)=O	2JA	[(e)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phosphinic acid
CCNCC(O)=O	2JC	n-ethylglycine
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(O)=O	2JD	(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoic acid
NCCSC(=O)c1c[nH]cn1	2JE	s-(2-aminoethyl) 1h-imidazole-4-carbothioate
CC(C)C[C@H](O)C(=O)NCCCC(=O)OC[C@H](N)C=O	2JF	(2s)-2-amino-3-oxopropyl 4-{[(2s)-2-hydroxy-4-methylpentanoyl]amino}butanoate
CCCCCC(=O)OC[C@H](N)C=O	2JG	(2s)-2-amino-3-oxopropyl hexanoate
N[C@@H](CC1CCC1)C(O)=O	2JH	3-cyclobutyl-l-alanine
CCc1ccc2[nH]c(C)c(CC(O)=O)c2c1	2JI	(5-ethyl-2-methyl-1h-indol-3-yl)acetic acid
N[C@H](CCC[P](O)(O)=O)C(O)=O	2JJ	5-phosphono-d-norvaline
Cc1cc(C)c2c(O)cc(nc2c1)C(O)=O	2JK	4-hydroxy-5,7-dimethylquinoline-2-carboxylic acid
OC(=O)[C@@H]1NCCN([C@@H]1C(O)=O)C(=O)c2ccc3c(ccc4ccccc34)c2	2JL	(2s,3r)-1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid
Oc1c(Br)cccc1c2[nH]c(Br)c(Br)c2Br	2JM	2-bromo-6-(3,4,5-tribromo-1h-pyrrol-2-yl)phenol
CCCC[C@@](C)(N)C(O)=O	2JN	2-methyl-d-norleucine
OC(=O)CCC(=O)Nc1cc2ccccc2cn1	2JP	4-(isoquinolin-3-ylamino)-4-oxobutanoic acid
Cc1cccc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)n1	2JQ	2-[(6-methylpyridin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid
C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5[nH]ccc5c4	2JR	5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1h-indole
CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO	2JT	1,3-dihydroxypropan-2-yl octadecanoate
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3cccc4ccccc34)C(=O)NC2=O	2JU	2'-deoxy-5-[(naphthalen-1-ylmethyl)carbamoyl]uridine 5'-(dihydrogen phosphate)
Nc1ccc2ccc3ccc(NC4=Nc5n(cnc5C(=O)N4)[C@H]6C[C@H](O)[C@@H](CO[PH](O)(O)O)O6)c7ccc1c2c37	2JV	n-(8-aminopyren-1-yl)-2'-deoxy-5'-o-(trihydroxy-lambda~5~-phosphanyl)guanosine
CC1=CN([C@H]2C[C@H]3O[C@](OC[C@H]3O2)(c4ccc(cc4)[N+]([O-])=O)[P](O)(O)=O)C(=O)NC1=O	2JW	1-{2-deoxy-3,5-o-[(4-nitrophenyl)(phosphono)methylidene]-beta-d-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1h,3h)-dione
S=C1NN=C(N1)[C@@H]2COc3ccccc3O2	2JX	5-[(2r)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3h-1,2,4-triazole-3-thione
OC(=O)c1oc(COc2cccc(Cl)c2Cl)cc1	2JY	5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxylic acid
COc1ccc(Nc2nc(NCCc3ccccc3F)nc(Nc4ccc5ncccc5c4)n2)cc1OC	2JZ	n~2~-(3,4-dimethoxyphenyl)-n~4~-[2-(2-fluorophenyl)ethyl]-n~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine
OCc1ccc(Cl)c(c1)C(=O)c2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5	2K0	[2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1h-pyrazol-4-yl]-1h-pyrrolo[2,3-b]pyridin-3-yl}methanone
Cc1oc(cc1)C(O)=O	2K1	5-methylfuran-2-carboxylic acid
CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9	2K2	pkc412
CC(C)CC(=O)CC(O)=O	2K3	3-oxo-5-methylhexanoic acid
Oc1ccc2cn[nH]c2c1	2K4	1h-indazol-6-ol
COc1cc(CCc2[nH]nc(Nc3ccnc(NCc4onc(C)c4)n3)c2)cc(OC)c1	2K5	n~4~-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1h-pyrazol-3-yl}-n~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
COc1ccc(cc1)[C@H](CC#N)CC(C)=O	2K6	(3r)-3-(4-methoxyphenyl)-5-oxohexanenitrile
COc1ccc(CCc2cc([nH]n2)Nc3ccnc(NCc4onc(C)c4)n3)cc1OC	2K7	n~4~-{3-[2-(3,4-dimethoxyphenyl)ethyl]-1h-pyrazol-5-yl}-n~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
NC1=NC2=C(N[C@H](CN2)C(O)=O)C(=O)N1	2K8	(6r)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylic acid
O=C1N=C2C(=Cc3c(cccc23)c4ccccc4)n5ccnc15	2K9	9-phenyl-4h-imidazo[1,2-a]indeno[1,2-e]pyrazin-4-one
NC1=Nc2[nH]cc(C(O)=O)c2C(=O)N1	2KA	2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)[C@H](OCCCC#N)[C@H](O)C3=C	2KB	4-{[(1r,2s,3r,5z,7e,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}butanenitrile
CC1(N)CCN(CC1)Cc2ccn3ncnc(Nc4cc(O)cc(Br)c4)c23	2KC	3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c2cc(C(O)=O)c3cc(ccc3n2)c4cccc(Cl)c4	2KD	6-(3-chlorophenyl)-2-{[(2s)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid
CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NCc4cccc(c4)[S](N)(=O)=O	2KE	(2r)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-n-(3-sulfamoylbenzyl)ethanamide
CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NCc4ccccc4[S](=O)(=O)C(C)C	2KF	(2r)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-n-[2-(propan-2-ylsulfonyl)benzyl]ethanamide
COc1ccccc1[C@@H]2N(c3cccc(c3)[S](C)(=O)=O)C(=O)C2(C)C	2KG	(4s)-4-(2-methoxyphenyl)-3,3-dimethyl-1-[3-(methylsulfonyl)phenyl]azetidin-2-one
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O	2KH	5'-o-[(s)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]uridine
CCONC(=N)NCCC[C@H](N)C(O)=O	2KJ	n~5~-(n-ethoxycarbamimidoyl)-l-ornithine
N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(O)=O	2KK	n~6~-(4-fluorobenzoyl)-l-lysine
CCNC(=O)c1sc2nc(N)nc(c3cc(OCCN4CCCC4)c(Cl)cc3Cl)c2c1	2KL	2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-n-ethylthieno[2,3-d]pyrimidine-6-carboxamide
O[C@@H]1[C@@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O[P](O)(O)=O	2KM	l-chiro-inositol 2,3,5-trisphosphate
CCNC(=O)c1cc(cc(c1)C(=O)NCC)C(=O)NCC	2KN	n,n',n''-triethylbenzene-1,3,5-tricarboxamide
CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCOCCn5cc(CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)nn5	2KO	2-{2-[2-(2-{4-[(alpha-d-mannopyranosyloxy)methyl]-1h-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl 2-[3,6-bis(diethylamino)-9h-xanthen-9-yl]benzoate
N[C@@H](CCCCNC(=O)c1ccc(Br)cc1)C(O)=O	2KP	n~6~-(4-bromobenzoyl)-l-lysine
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS[C@](C)(O)CC(O)=O	2KQ	 (3s)-3-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxidanyl-butanoic acid
COc1nc2cccnc2n1c3ccc(Nc4ccc(C)cn4)cc3	2KR	n-[4-(2-methoxy-3h-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine
NC[C@@]1(CC[C@@H](CC1)OC/C=C/c2ccccc2)c3ccccc3	2KS	1-(cis-1-phenyl-4-{[(2e)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine
CCC(=O)C(O)=O	2KT	2-ketobutyric acid
COCCCNc1ncnc2[nH]cnc12	2KU	n-(3-methoxypropyl)-9h-purin-6-amine
NC[C@@]1(CC[C@@H](CC1)N2CCCCC2=O)c3cccc(Cl)c3	2KV	1-[cis-4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]piperidin-2-one
CN1C(=O)NN=C1CN2C=CC(=C(Oc3cc(Cl)cc(c3)C#N)C2=O)C(F)(F)F	2KW	3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile
OC(=O)O[C@@H]1CCC[C@H]1CCCCCc2nc3ccccc3cc2O	2KX	(1r,2r)-2-[5-(3-hydroxyquinolin-2-yl)pentyl]cyclopentyl hydrogen carbonate
N[C@@H](C1CCCC1)C(O)=O	2KY	(2s)-amino(cyclopentyl)ethanoic acid
N/C(=C/C(O)=O)C(O)=O	2KZ	2-amino maleic acid
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H](O)[C@H](C)CO	2L0	n-[(benzyloxy)carbonyl]-l-leucyl-n-[(2r,3s,4s)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-l-leucinamide
Cc1nc[nH]c1CN2CCc3ccccc3C2	2L1	2-[(4-methyl-1h-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
Cc1nc[nH]c1CN2CCc3cccc(N)c3C2	2L2	2-[(4-methyl-1h-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
C[C@]1(CC(=O)c2ccccc2C1=O)[S](O)(=O)=O	2L3	(2r)-2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonic acid
OC[C@@H](O)[C@@H](O)[C@@H](O)CNC1=C(N=CC=O)C(=O)NC(=O)N1	2L4	1-deoxy-1-({2,6-dioxo-5-[(e)-(2-oxoethylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-d-ribitol
N[C@@H](Cc1ccccc1Cl)C(O)=O	2L5	2-chloro-l-phenylalanine
OC(=O)[C@@H]1CC[C@H]2C=C[C@]3(CCCN3)C(=O)N12	2L6	(3s,6r,8as)-5-oxo-1,2,3,8a-tetrahydrospiro[indolizine-6,2'-pyrrolidine]-3-carboxylic acid
CC(C)(Br)C(=O)Nc1ccc(C[C@H](N)C(O)=O)cc1	2L7	4-[(2-bromo-2-methylpropanoyl)amino]-l-phenylalanine
CC1=CN([C@H]2C[C@H](O)[C@@H](Cn3cc(CO[C@H]4C[C@@H](O[C@@H]4CO[P](O)(O)=O)N5C=C(C)C(=O)NC5=O)nn3)O2)C(=O)NC1=O	2L8	[(2r,3s,5r)-3-[(1-{[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)tetrahydrofuran-2-yl]methyl}-1h-1,2,3-triazol-4-yl)methoxy]-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 
OC(=O)[C@@H]1C=C[C@@H]2C=C[C@H]3CCN[C@@H]3C(=O)N12	2L9	(3ar,5as,8s,10as)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid
NCc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13	2LA	2-amino-5-(aminomethyl)-7-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-3,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-one
C[C@@]1(CC(=O)c2ccccc2C1=O)[S](O)(=O)=O	2LB	(2s)-2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonic acid
Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc(F)c(C(N)=O)c(N[C@H]4CCOC4)c3	2LC	2-fluoro-6-[(3s)-tetrahydrofuran-3-ylamino]-4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1h-indol-1-yl)benzamide
OC1=CC(=CNC1=O)CCc2ccccc2	2LD	3-hydroxy-5-(2-phenylethyl)pyridin-2(1h)-one
CCCCC[C@H]1CC[C@H](O)O1	2LE	(2r,5s)-5-pentyltetrahydrofuran-2-ol
NC1=Nc2n3[C@H]4C[C@H](O)[C@H](O4)[C@@H](O[P](O)(O)=O)c3nc2C(=O)N1	2LF	(6s,7s,8s,10r)-2-amino-8-hydroxy-4-oxo-3,6,7,8,9,10-hexahydro-4h-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate
CCN(CC)[S](=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc2sc3CCCc3c2C#N	2LG	2-chloro-n-(3-cyano-5,6-dihydro-4h-cyclopenta[b]thiophen-2-yl)-5-diethylsulfamoyl-benzamide
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]2(CCc3[nH]ncc3C2)c4cccc(c4)C(C)(C)C	2LI	n-[(1s,2r)-3-{[(5s)-5-(3-tert-butylphenyl)-4,5,6,7-tetrahydro-1h-indazol-5-yl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide
CCC=NC1=C(NC[C@H](O)[C@H](O)[C@H](O)CO)NC(=O)NC1=O	2LJ	1-deoxy-1-({2,6-dioxo-5-[(e)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-d-ribitol
Cc1onc(C)c1c2ccc3n(Cc4ccc(Cl)cc4)cnc3c2	2LK	1-(4-chlorobenzyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1h-benzimidazole
Cc1onc(C)c1c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2	2LL	5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1h-benzimidazole
CSCCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	2LM	(2e)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-4-(methylsulfanyl)butanoic acid
CCC(=O)N1CCOc2c(C1)cc(cc2OC[C@@H]3CCCN(C)C3)c4ccc(OC)c(OC)c4	2LN	1-[7-(3,4-dimethoxyphenyl)-9-{[(3r)-1-methylpiperidin-3-yl]methoxy}-2,3-dihydro-1,4-benzoxazepin-4(5h)-yl]propan-1-one
COc1ccc(CCc2nc3cc(ccc3n2C[C@H](C)N4CCOCC4)c5c(C)onc5C)cc1Cl	2LO	2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2s)-2-(morpholin-4-yl)propyl]-1h-benzimidazole
Oc1ccccc1CC=C	2LP	2-allylphenol
N[C@@H](Cc1ccc(NC(=O)[C@@H]2CCC\C=C\CC2)cc1)C(O)=O	2LQ	4-{[(1r,4e)-cyclooct-4-en-1-ylcarbonyl]amino}-l-phenylalanine
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H](O)[C@@]2(C)CO2	2LR	n-[(benzyloxy)carbonyl]-l-leucyl-n-{(1r,2s)-1-hydroxy-4-methyl-1-[(2r)-2-methyloxiran-2-yl]pentan-2-yl}-l-leucinamide
CC(C)C[C@H](N)[C@@H](O)[C@@]1(C)CO1	2LS	(1r,2s)-2-amino-4-methyl-1-[(2r)-2-methyloxiran-2-yl]pentan-1-ol
N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O	2LT	3,5-dichloro-l-tyrosine
CC(C)C[C@@H](C)N	2LU	2-amino-4-methyl-pentanyl group
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)Nc2ccccc2	2LV	n-[(benzyloxy)carbonyl]-l-leucyl-n-[(2s,3s)-2-hydroxy-5-methyl-1-oxo-1-(phenylamino)hexan-3-yl]-l-leucinamide
CC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1	2LW	1-(8-chloro-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl)ethanone
CNC(=O)c1ccccc1OC2CCOCC2	2LX	n-methyl-2-(tetrahydro-2h-pyran-4-yloxy)benzamide
CNC(=O)c1scc2OCCOc12	2LY	n-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
OC(=O)Cc1c[nH]c2ccc(F)cc12	2LZ	(5-fluoro-1h-indol-3-yl)acetic acid
CC(C)C[C@H](N)CC[S](C)(=O)=O	2M0	(3s)-5-methyl-1-(methylsulfonyl)hexan-3-amine
CC(C)C[C@@H](CC[S](C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	2M1	n-[(benzyloxy)carbonyl]-l-leucyl-n-[(3s)-5-methyl-1-(methylsulfonyl)hexan-3-yl]-l-leucinamide
Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1	2M2	n~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-n~4~-[5-(2-phenylethyl)-1h-pyrazol-3-yl]pyrimidine-2,4-diamine
Cc1[nH]c2ncccc2c1[C@@H]3CCN(C3)C(=O)C4(CC4)c5ccccn5	2M3	2-methyl-3-{(3s)-1-[(1-pyridin-2-ylcyclopropyl)carbonyl]pyrrolidin-3-yl}-1h-pyrrolo[2,3-b]pyridine
OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	2M4	2-o-alpha-d-mannopyranosyl-alpha-d-mannopyranose
CO[C@H]1O[C@H]([C@H](C)O)[C@@H](O)[C@H](O)[C@@H]1O	2M5	methyl 7-deoxy-l-glycero-alpha-d-manno-heptopyranoside
C[C@@H]1N[C@@H](C#Cc2ccccc2)[C@H](O)[C@@H]1O	2M7	(2s,3r,4s,5s)-2-methyl-5-(phenylethynyl)pyrrolidine-3,4-diol
OC[C@H]1O[C@H](O[C@H](CO)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O	2M8	(2r)-3-hydroxy-2-(alpha-d-mannopyranosyloxy)propanoic acid
COc1cc(c2ccc3c4c(ccc1c24)c(cc3[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O	2M9	8-methoxypyrene-1,3,6-trisulfonic acid
Cc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1	2MA	2-methyladenosine-5'-monophosphate
CC=C(C)C	2MB	2-methyl but-2-ene
CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	2MC	methacrylyl-coenzyme a
NC1=NC2=C(N[C@H]3[C@@H](S)[C@@H](S)[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)O[C@H]3N2)C(=O)N1	2MD	guanylate-o'-phosphoric acid mono-(2-amino-5,6-dimercapto-4-oxo-3,5,6,7,8a,9,10,10a-octahydro-4h-8-oxa-1,3,9,10-tetraaza-anthracen-7-ylmethyl) ester
CCOC	2ME	methoxyethane
CNC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	2MG	2n-methylguanosine-5'-monophosphate
C[C@@H]1CC[C@H](N)CC1	2MH	cis-4-methylcyclohexanamine
Cc1[nH]c2ccccc2c1	2MI	2-methyl-1h-indole
CC(C)C[C@H](N)[C@@H](O)CO	2MJ	(2r,3s)-3-amino-5-methylhexane-1,2-diol
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H](O)CO	2MK	n-[(benzyloxy)carbonyl]-l-leucyl-n-[(2r,3s)-1,2-dihydroxy-5-methylhexan-3-yl]-l-leucinamide
CC(C)C[C@](C)(N)C(O)=O	2ML	2-methylleucine
CSCC[C@H](N(C)C)C(O)=O	2MM	n,n-dimethyl-l-methionine
Cc1ncc(n1CCO)[N+]([O-])=O	2MN	metronidazole
O=[Mo]=O	2MO	molybdenum (iv)oxide
Cc1ccc(O)cc1C	2MP	3,4-dimethylphenol
CNc1[nH]c2c(CCN)c3N=C(N)NC(=O)c3cc2n1	2MQ	6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
CNC(NCCC[C@H](N)C(O)=O)=NC	2MR	n3, n4-dimethylarginine
CC1(C)N[C@@H](CS1)C(O)=O	2MT	(4r)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O	2MU	2',5-dimethyluridine-5'-monophosphate
C[C@H]1[C@H](O)CC(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@]4(C)C[C@@H](CO4)CC(C)(C)O)\C(=C)[C@H]1O	2MV	(1s,2s,3r,5z,7e,14beta,17alpha)-17-[(2s,4s)-4-(2-hydroxy-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-2-methyl-9,10-secoandrosta-5,7,10-triene-1,3-diol
CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)NCCCCCCCCCNC(=O)CC[C@H](NC(=O)c4ccc(cc4)N(C)Cc5cnc6nc(N)nc(N)c6n5)C(O)=O)C(O)=O	2MX	(2s,2's)-5,5'-(nonane-1,9-diyldiimino)bis(2-{[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]amino}-5-oxopentanoic acid) (non-preferred name)
Cc1cccc(C)c1O	2MY	2,6-dimethylphenol
Cc1[nH]ccn1	2MZ	2-methylimidazole
CCc1cc2C(=O)CCCc2n1Cc3ccccc3	2N0	1-benzyl-2-ethyl-1,5,6,7-tetrahydro-4h-indol-4-one
OC(=O)CCCCCNC(=S)Nc1ccc(C2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O	2N2	2-(3,6-dihydroxy-9h-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid
CNC(=O)c1c(oc2cc(N[S](C)(=O)=O)c(OC(C)C)cc12)c3ccc(F)cc3	2N5	2-(4-fluorophenyl)-n-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide
CSc1nc2[nH]cc(C#N)c2c(n1)c3ccc(C)cc3C	2N6	4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
COc1ccc2c(c1)[C@@H]3C[C@@]3(Cn4c5cc(ccc5c(C6CCCCC6)c24)C(=O)N[S](=O)(=O)N(C)C)C(=O)N7[C@@H]8CC[C@H]7CN(C)C8	2N7	(1ar,12bs)-8-cyclohexyl-n-(dimethylsulfamoyl)-11-methoxy-1a-{[(1r,5s)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide
C[S](=O)(=O)c1ccc(cc1Cl)[C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc3cnccn3	2N8	(2r)-2-[3-chloro-4-(methylsulfonyl)phenyl]-3-[(1r)-3-oxocyclopentyl]-n-(pyrazin-2-yl)propanamide
CCOC(=O)c1cnc2ccccc2c1N	2N9	ethyl 4-aminoquinoline-3-carboxylate
OCc1ccc2ccccc2c1	2NA	naphthalen-2-ylmethanol
Nc1c2ccccc2ncc1[N+]([O-])=O	2NB	3-nitroquinolin-4-amine
CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC	2NC	n-{(2s)-2-[(n-acetyl-l-threonyl-l-isoleucyl)amino]hexyl}-l-norleucyl-l-glutaminyl-n~5~-[amino(iminio)methyl]-l-ornithinamide
OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3C(=O)NC=Nc23	2ND	2'-deoxyinosine
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4O	2NE	salicylyl coa
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2F	2NF	[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2r,3s,4r,5r)-5-(3-carbamoylpyridin-1-ium-1yl)-3-fluoro-,4-hydroxyoxolan-2-yl]methyl phosphate
Cc1ccc(cc1NC(=O)c2cccc(c2)[N+]([O-])=O)C(=O)Nc3ccc(c4cccc(c34)[S](O)(=O)=O)[S](O)(=O)=O	2NG	4-({4-methyl-3-[(3-nitrobenzoyl)amino]benzoyl}amino)naphthalene-1,5-disulfonic acid
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSC\C=C(/C)CC\C=C(/C)CCC=C(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](CCSC)C(O)=O	2NH	n-acetyl-s-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trienyl]-l-cysteinyl-d-valyl-l-isoleucyl-l-methionine
CN(CCOc1ccc(cc1)c2ccc(cc2)C#N)C(=O)NO	2NI	n-{2-[(4'-cyano-1,1'-biphenyl-4-yl)oxy]ethyl}-n'-hydroxy-n-methylurea
CN1C(=O)C[C@H](Nc2ccccc12)c3ccccc3	2NJ	(4s)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2h-1,5-benzodiazepin-2-one
CN1CCN(CC1)c2ccc(cc2)c3ccncc3c4cc(F)c(O)c(F)c4	2NK	2,6-difluoro-4-{4-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-3-yl}phenol
CNC(=O)COc1cccc(Nc2cc(Cl)ccn2)c1	2NL	2-{3-[(4-chloropyridin-2-yl)amino]phenoxy}-n-methylacetamide
COc1cccc(c1)c2cc([nH]n2)C(F)(F)F	2NM	3-(3-methoxyphenyl)-5-(trifluoromethyl)-1h-pyrazole
[O]N=O	2NO	nitrogen dioxide
N[C@@H](CCCC(=C)C(O)=O)C(O)=O	2NP	l-2-amino-6-methylene-pimelic acid
Fc1ccc(cc1)[S](=O)(=O)Nc2cc(cnc2Cl)c3ccc4nccc(N5CCOCC5)c4c3	2NQ	n-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide
COc1cc(Nc2oc3c(cccc3c4c(F)cccc4OC)n2)cc(OC)c1OC	2NR	7-(2-fluoro-6-methoxyphenyl)-n-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
COc1cc(Nc2oc3c(cccc3c4cccc5nc[nH]c45)n2)cc(OC)c1OC	2NS	7-(1h-benzimidazol-7-yl)-n-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCCONCO)C(=O)NC1=O	2NT	2'-o-[2-[hydroxy(methyleneamino)oxy]ethyl thymidine-5'-monophosphate
CN(C1CC1)C(=O)Cn2cc(Br)cn2	2NU	2-(4-bromanylpyrazol-1-yl)-~{n}-cyclopropyl-~{n}-methyl-ethanamide
CCOCCOCCOCCOCCOC[C@@H](C)N	2NV	3,6,9,12,15-pentaoxaoctadecan-17-amine
Nc1c(Br)cnc2ccccc12	2NW	3-bromoquinolin-4-amine
CO[P](=O)(NC(=O)c1ccccc1)OC	2NX	dimethyl benzoylphosphoramidate
CCN(CC)c1nc(N)c2ccccc2n1	2NY	n~2~,n~2~-diethylquinazoline-2,4-diamine
CC(=O)Cn1cnc2ccccc12	2NZ	1-(1h-benzimidazol-1-yl)propan-2-one
NC(=O)CCn1cnc2ccccc12	2O0	3-(1h-benzimidazol-1-yl)propanamide
O=C1CCNc2c1cnc3ccccc23	2O1	2,3-dihydrobenzo[h][1,6]naphthyridin-4(1h)-one
O[P](O)(=O)/C=C/C1=CN([C@H]2C[C@H]3O[C@](OC[C@H]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)NC1=O	2O2	1-{2-deoxy-3,5-o-[phenyl(phosphono)methylidene]-beta-d-threo-pentofuranosyl}-5-[(e)-2-phosphonoethenyl]pyrimidine-2,4(1h,3h)-dione
C[C@H]1Nc2c(NC1=O)cccc2C(=O)NCCCN3CCCc4ccccc34	2O3	(3r)-n-[3-(3,4-dihydroquinolin-1(2h)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide
COc1ccc2CCCN(CCCNC(=O)c3cccc4NC(=O)[C@@H](C)Nc34)c2c1	2O4	(3r)-n-[3-(7-methoxy-3,4-dihydroquinolin-1(2h)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide
OC(=O)Cc1ccc(Nc2nc(nc(n2)c3cccc(Cl)c3)C4CC4)cc1	2O5	(4-{[4-(3-chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino}phenyl)acetic acid
Nc1noc2ccc(cc12)C(F)(F)F	2O6	5-(trifluoromethyl)-1,2-benzoxazol-3-amine
Clc1cc(Cl)cc(c1)C2=C(C#N)[C@]3(CCCN3C2=O)Cc4ccc(cc4)C#N	2O7	7a-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1h-pyrrolo[1,2-a]pyrrole-7-carbonitrile
NC(=O)c1ccc(SC(F)(F)F)cc1	2O8	4-[(trifluoromethyl)sulfanyl]benzamide
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O3	2OA	2'deoxyadenosine-5'-triphosphate
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C	2OB	cholesteryl oleate
COc1cc2c(cc1OCCCN3CCCC3)N=C(N)C24CCC4	2OD	5'-methoxy-6'-[3-(pyrrolidin-1-yl)propoxy]spiro[cyclobutane-1,3'-indol]-2'-amine
Cc1cc(Oc2cccc(O)c2)cc(n1)c3ccccc3	2OE	3-[(2-methyl-6-phenylpyridin-4-yl)oxy]phenol
O|[Fe++]|O	2OF	ferrous ion, 2 waters coordinated
OC(=O)CCC(=O)C(O)=O	2OG	2-oxo-glutaric acid
CC(C)(c1ccc(O)cc1)c2ccc(O)cc2	2OH	4,4'-propane-2,2-diyldiphenol
COc1ccc2C(=O)NCCc3c(Cc4ccc(Cl)cc4)[nH]c1c23	2OI	2-[(4-chlorophenyl)methyl]-5-methoxy-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
CC(C)N1CCC(CC1)C(=O)Nc2c(OCCCO[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cccc2OCc4cc(on4)c5sc(Cl)cc5	2OJ	n-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(2,3,4,6-tetra-o-acetyl-beta-d-glucopyranosyl)oxy]propoxy}phenyl)-1-(propan-2-yl)piperidine-4-carboxamide
COc1ccc(cc1)c2cc(Oc3cc(C)cc(OC)c3)cc(C)n2	2OK	4-(3-methoxy-5-methylphenoxy)-2-(4-methoxyphenyl)-6-methylpyridine
COCCNc1nc2ccc(cc2n1c3ccnc(N)n3)C#CC4(O)CCCCC4	2OL	1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1h-benzimidazol-6-yl}ethynyl)cyclohexanol
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2[C@H](CC(=O)NC2=O)C(O)=O	2OM	5,6-dihydroorotidine 5'-monophosphate
SC1=Nc2[nH]cnc2C(=O)N1	2ON	2-sulfanyl-1,9-dihydro-6h-purin-6-one
CCNc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC(C)(C)O	2OO	4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1h-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol
C[C@H](O)C(O)=O	2OP	(2s)-2-hydroxypropanoic acid
Cc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC4(O)CCCCC4	2OQ	1-{[1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1h-benzimidazol-6-yl]ethynyl}cyclohexanol
N[C@@H]([C@@H](O)[C@H](O)CNC(N)=[NH2+])C(O)=O	2OR	amino{[(2r,3r,4s)-4-amino-2,3,5-trihydroxy-5-oxopentyl]amino}methaniminium
CCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O	2OS	3-n-octanoylsucrose
CN(C)OCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O	2OT	2'-o-[2-(n,n-dimethylaminooxy)ethyl] thymidine-5'-monophosphate
O[P](O)(=O)CC(=O)O[C@@H]1[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H](OCc2ccccc2)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O	2OU	(2-{[(1s,2r,3r,4r,5s,6s)-4-(benzyloxy)-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}-2-oxoethyl)phosphonic acid
O[P](O)(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](OCc3ccccc3)[C@H]1O[P](O)(O)=O	2OV	(1r,2r,3r,4s,5s,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)]
COC(=O)N1CCN(CC1)Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F	2OW	methyl 4-(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}benzyl)piperazine-1-carboxylate
C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2cn(nn2)c3ccccc3	2OX	(2s,3r,4s,5s)-2-methyl-5-(1-phenyl-1h-1,2,3-triazol-4-yl)pyrrolidine-3,4-diol
Cc1ccc(cc1)[S](=O)(=O)N[C@@H](CCCCN)[C@H](O)CCl	2OY	n-[(2s,3s)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-4-methylbenzenesulfonamide (bound form)
OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1C(=S)Nc2ccc(F)cc2	2OZ	(2r,3s,4r,5s)-n-(4-fluorophenyl)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide
OC(=O)[C@@H]1CCCN1C(=O)CO[P](O)(=O)O[P](O)(O)=O	2P0	1-({[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}acetyl)-l-proline
FC(F)(F)c1cccc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3cnc4n[nH]cc4c3)cc2	2P1	n-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-2h-pyrazolo[3,4-b]pyridine-5-carboxamide
CC(C)(C)[C@H]1CC[C@H](N1C(=O)CCCc2ccccc2)C(=O)N3CCC[C@H]3[C@@H](O)CO	2P2	1-[(2r,5s)-2-tert-butyl-5-({(2s)-2-[(1r)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
S=C1NN=C(N1)[C@H]2COc3ccccc3O2	2P3	5-[(2s)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3h-1,2,4-triazole-3-thione
OC[C@H](O)[C@@H]1CCCN1C(=O)[C@@H]2CCC=C2C(=O)NCc3ccccc3	2P4	(5r)-n-benzyl-5-({(2s)-2-[(1r)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)cyclopent-1-ene-1-carboxamide
Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc(Nc4ccc(cc4)C(=O)N5CCOCC5)c6[nH]cnc6n3	2P5	4-tert-butyl-n-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7h-purin-2-yl)phenyl]benzamide
N=C[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)CCCc3ccccc3	2P6	(2s)-1-[1-(4-phenylbutanoyl)-l-prolyl]pyrrolidine-2-carbonitrile
OC1CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F	2P7	[3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]phenyl]-(3-oxidanylazetidin-1-yl)methanone
OC[C@H](O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)NCc3ccccc3	2P8	(2s)-n-benzyl-2-({(2s)-2-[(1r)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidine-1-carboxamide
OC(=O)c1oc(cc1)c2ccc(c(Cl)c2)C(=S)NCc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O	2P9	5-{4-[({[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1h-pyrazole-3-carboxylic acid
N[P](N)(O)=O	2PA	diamidophosphate
[O-]C(=O)c1ccccc1O[PH]([O-])=O	2PB	2-[(dioxidophosphino)oxy]benzoate
[O-]C(=O)C1=[NH+]CCC1	2PC	3,4-dihydro-2h-pyrrolium-5-carboxylate
COc1ccc2N=C(N[S](=O)(=O)c2c1)C3=C(O)C(=NN(CCC(C)C)C3=O)c4ccccc4	2PD	5-hydroxy-4-(7-methoxy-1,1-dioxido-2h-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2h)-one
OCCOCCOCCOCCOCCOCCOCCOCCOCCO	2PE	nonaethylene glycol
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C@]67[C@H](C[C@@H](O)N7c2cc1C)c8c(F)c(F)c(F)c(F)c8F	2PF	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4s)-2,3,4-trihydroxy-5-[(1r,3r,3as)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-(pentafluorophenyl)-2,3,5,6-tetrahydro-1h-benzo[g]pyrrolo[2,1-e]pteridin-8(4h)-yl]pentyl dihydrogen diphosphate
OC[C@@H](O[P](O)(O)=O)C(O)=O	2PG	2-phosphoglyceric acid
NC1=NC2=C(N=C(CN2)CO[P@](O)(=O)O[P](O)(O)=O)C(=O)N1	2PH	[7,8-dihydro-pterin-6-yl methanyl]-phosphonophosphate
CCC[C@H](N)C(O)=O	2PI	2-amino-pentanoic acid
CC(C)(C)OC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c3cc(F)ccc3F	2PJ	tert-butyl [(2s)-2-(2,5-difluorophenyl)-3-(quinolin-3-yl)propyl]carbamate
Oc1ccc(cc1)\C=C/2SC(=N)NC/2=O	2PK	(5~{e})-2-azanylidene-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
OC(=O)CO[P](O)(O)=O	2PL	phosphoglycolic acid
CN(C)CCOC(c1ccccc1)c2ccccc2	2PM	n-[2-(benzhydryloxy)ethyl]-n,n-dimethylamine
O[P](O)(=O)N[P](O)(O)=O	2PN	imidodiphosphoric acid
[O-][PH]([O-])=O	2PO	phosphonate
CCCC(CCC)C(O)=O	2PP	2-propyl-pentanoic acid
CCCc1cc(ccc1OCCCN2CCCc3c(OC(C)(C)C(O)=O)cccc23)C(=O)c4ccc(cc4)c5ccccc5	2PQ	2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropanoic acid
Nc1ncc2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c2n1	2PR	2-amino-9-[2-deoxyribofuranosyl]-9h-purine-5'-monophosphate
N[C@@H](CCc1ccccc1)CC[S](=O)(=O)Oc2ccccc2	2PS	phenyl (3s)-3-amino-5-phenylpentane-1-sulfonate
[Pt++]|1(|NCCN|1)|S=C(NC)N(C)CCNc2c3ccccc3[nH+]c4ccccc24	2PT	1-[2-(acridin-9-ylamino)ethyl]-1,3-dimethylthiourea-platinum(ii)-ethane-1,2-diamine
O=C(Nc1cc([nH]n1)[C@@H]2CCCN2)Nc3cccc4C(=O)N5CCC[C@H]5c34	2PU	1-(5-oxo-2,3,5,9b-tetrahydro-1h-pyrrolo[2,1-a]isoindol-9-yl)-3-(5-pyrrolidin-2-yl-1h-pyrazol-3-yl)-urea
Nc1ccc(cc1)\C=C/2SC(=N)NC/2=O	2PV	(5~{e})-5-[(4-aminophenyl)methylidene]-2-azanylidene-1,3-thiazolidin-4-one
CC[C@@H](C)N1C(=S)SC(=C/c2ccc(O)cc2)/C1=O	2PW	(5~{e})-3-[(2~{r})-butan-2-yl]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Cc1ccc2[nH]cc(CN3CCC(CC3)NC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1	2PX	n-{1-[(5-methyl-1h-indol-3-yl)methyl]piperidin-4-yl}-l-tryptophanamide
N[C@H](COc1cncc(c1)c2ccc3[nH]ncc3c2)CC4=C5C=CC=C[C@@H]5N=C4	2PY	(2s)-1-{[5-(1h-indazol-5-yl)pyridin-3-yl]oxy}-3-[(7as)-7ah-indol-3-yl]propan-2-amine
NCC(=O)NC1CCN(CC1)Cc2c[nH]c3ccccc23	2PZ	n-[1-(1h-indol-3-ylmethyl)piperidin-4-yl]glycinamide
CC(C)CN1C(=S)SC(=C/c2ccc(O)cc2)\C1=O	2Q0	(5~{z})-5-[(4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O	2Q2	l-galactonic acid
CC(C)[C@@H](NC(=O)CC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1	2Q4	n-{(2r)-1-[(4s)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide
C[C@@H](O)CO[C@@H](C)CO[C@H](C)CO[C@H](C)CO	2Q5	(2r)-2-{[(2r)-2-{[(2s)-2-{[(2r)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol
COC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c3ccc(OCCCCCc4ccc(NC(=O)[C@H](C5CCCCC5)N6CCC[C@H](N)C6=O)cc4)cc3	2Q6	methyl [(2s)-2-[4-({5-[4-({(2s)-2-[(3s)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}oxy)phenyl]-3-(quinolin-3-yl)propyl]carbamate
Nc1ncc(c2nc(nc(n2)N3CCN(CC3)C(=O)CNC(=O)C4CCN(CC4)C(=O)C=C)N5CCOCC5)c(n1)C(F)F	2Q7	n-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-1-(prop-2-enoyl)piperidine-4-carboxamide
CN1CCc2c(C1)n(c3CC(C)(C)CC(=O)c23)c4ccc(cc4)C(N)=O	2Q8	4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9h-beta-carbolin-9-yl)benzamide
CC(C)Nc1cc(cc2CCNC(=O)c12)n3c4CN(C)CCc4c5C(=O)CC(C)(C)Cc35	2Q9	2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5h-beta-carbolin-5-one
Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc4CCNC(=O)c4c(c3)C5CCCC5	2QA	8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1h-indol-1-yl)-3,4-dihydroisoquinolin-1(2h)-one
Cc1ncc(CN=[N+]=[N-])c(N)n1	2QB	5-(azidomethyl)-2-methylpyrimidin-4-amine
NCc1ccc(cc1)c2csnn2	2QC	1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine
CNC(=O)CC[C@H](C[C@H](N)C(O)=O)C(O)=O	2QD	(4r)-4-[3-(methylamino)-3-oxopropyl]-l-glutamic acid
COC(=O)CC[C@H](C[C@H](N)C(O)=O)C(O)=O	2QE	(2s,4r)-4-(3-methoxy-3-oxopropyl) glutamic acid
Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3ccn4cccc4c3)cc2	2QF	n-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-7-carboxamide
Clc1ccc(OCCCCCCN=C(NC#N)Nc2ccncc2)cc1	2QG	2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine
COc1ccc(cc1C)[C@@]2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(F)c(c4)c5cccnc5	2QH	(8r)-3,3-difluoro-8-[4-fluoro-3-(pyridin-3-yl)phenyl]-8-(4-methoxy-3-methylphenyl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
C[C@H](CC(O)=O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C	2QI	calcitroic acid
C[C@@](O)(C(=O)Nc1ccc(cc1Cl)[S](=O)(=O)c2cccc(Br)c2)C(F)(F)F	2QJ	(2r)-n-{4-[(3-bromophenyl)sulfonyl]-2-chlorophenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CC[C@@H](NC(=O)c1ccc2[nH]nc(c3ccc(OC4CCN(C)CC4)cc3)c2c1)c5ccccc5Cl	2QK	n-[(1r)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1h-indazole-5-carboxamide
O[C@@H]1Cc2c(cc3ccc4cccc5c6ccccc6c2c3c45)[C@@H](O)[C@@H]1O	2QL	(11r,12r,13r)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol
OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@H](C(O)=O)c2ccc(O)cc2	2QM	n~2~-{[(s)-carboxy(4-hydroxyphenyl)methyl]carbamoyl}-n~6~-(4-iodobenzoyl)-l-lysine
OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](Cc2ccncc2)C(O)=O	2QN	n~2~-{[(1s)-1-carboxy-2-(pyridin-4-yl)ethyl]carbamoyl}-n~6~-(4-iodobenzoyl)-l-lysine
OC(=O)/C=C/c1ccc(O)c(c1)c2cccc(CC=C)c2	2QO	(2e)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid
OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](Cc2occc2)C(O)=O	2QP	n~2~-{[(1s)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-n~6~-(4-iodobenzoyl)-l-lysine
OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](CC#C)C(O)=O	2QQ	n~2~-{[(1s)-1-carboxybut-3-yn-1-yl]carbamoyl}-n~6~-(4-iodobenzoyl)-l-lysine
Cc1ncc(CO[P](O)(O)=O)c(CN[C@H]2CO[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@H](O)[C@H]2O)c1O	2QR	(2r,3r,4s,5s)-3,4-dihydroxy-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]tetrahydro-2h-pyr an-2-yl [(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](C[C@H]2CO2)C(O)=O	2QS	(2s)-2-[({(1s)-1-carboxy-2-[(2s)-oxiran-2-yl]ethyl}carbamoyl)amino]-6-[(4-iodobenzoyl)amino]hexanoic acid (non-preferred name)
Nc1ncnc2ccc(cc12)c3cc(F)cc(NC(=O)CN4CCCC4)c3	2QT	n-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide
Nc1ncnc2ccc(nc12)c3ccnc(F)c3	2QU	6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine
Nc1ncnc2ccc(cc12)c3cccc(Cl)c3	2QV	6-(3-chlorophenyl)quinazolin-4-amine
C[Se]CC[C@H](N)C(=O)N[C@@H](C1CCCCC1)C(=O)Nc2ccc(C)cc2	2QW	(2s)-2-amino-n-{(1s)-1-cyclohexyl-2-[(4-methylphenyl)amino]-2-oxoethyl}-4-(methylselanyl)butanamide
COC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c3cc(CCCCCc4ccc(NC(=O)[C@H](C5CCCCC5)N6CCC[C@H](N)C6=O)cc4)ccc3F	2QX	methyl [(2s)-2-(5-{5-[4-({(2s)-2-[(3s)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}-2-fluorophenyl)-3-(quinolin-3-yl)propyl]carbamate
CN\C(=C/c1ccc(O)cc1)C(O)=O	2QY	(2z)-3-(4-hydroxyphenyl)-2-(methylamino)prop-2-enoic acid
C[C@@H](O)[C@H](N(C)C)C(O)=O	2QZ	n,n-dimethyl-l-threonine
N\C(C(O)=O)=C(CO)\[C@@H]1CO1	2R1	(2e)-2-amino-4-hydroxy-3-[(2r)-oxiran-2-yl]but-2-enoic acid
COCCN1CCN(CC1)C(=O)c2sc3c(cc(c(C)c3[N+]([O-])=O)C(F)(F)F)n2	2R2	[4-(2-methoxyethyl)piperazin-1-yl][6-methyl-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
COc1ccc(cc1)[C@@H](O)[C@H](N)C(O)=O	2R3	(betar)-beta-hydroxy-o-methyl-l-tyrosine
O=C1C=C(Oc2c1cccc2c3cccc4c3sc5ccccc45)N6CCOCC6	2R4	8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4h-chromen-4-one
Cc1cnc(Nc2ccc(OCCn3cccc3)cc2)nc1Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C	2R5	n-tert-butyl-3-{[5-methyl-2-({4-[2-(1h-pyrrol-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide
CC(C)Cc1cc(cc2CCNC(=O)c12)n3cc(C)c4C(=O)CC(C)(C)Cc34	2R6	8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1h-indol-1-yl)-3,4-dihydroisoquinolin-1(2h)-one
OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)NC2(CC2)C(O)=O	2R7	n~2~-[(1-carboxycyclopropyl)carbamoyl]-n~6~-(4-iodobenzoyl)-l-lysine
COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]4(C[C@H]4C=C)C(=O)N[S](=O)(=O)C5CC5)nccc2c1	2R8	n-(tert-butoxycarbonyl)-3-methyl-l-valyl-(4r)-n-{(1r,2s)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-l-prolinamide
COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)N[S](=O)(=O)C4CC4)c5cc(Cl)ccc15	2R9	n-(tert-butoxycarbonyl)-3-methyl-l-valyl-(4r)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-n-{(1r,2s)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-l-prolinamide
NC[C@@H](N)C(O)=O	2RA	3-amino-d-alanine
COc1ccc(cc1)C(=O)N\N=C\c2cc(Br)c(O)c(Br)c2O	2RB	n'-[(1e)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide
COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)N(CO[P](O)(O)=O)c4n3)n2)cc(OC)c1OC	2RC	[6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-3-oxo-2,3-dihydro-4h-pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate
CCCCCCCCCCCCSc1[nH]nnc1C(O)=O	2RD	5-(dodecylthio)-1h-1,2,3-triazole-4-carboxylic acid
Oc1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4	2RE	4-[4-(4-fluorophenyl)-5-(pyridin-4-yl)-1h-imidazol-2-yl]phenol
Oc1ccc(NC2=C(C(=O)NC2=O)c3cccc(Cl)c3)cc1Cl	2RF	3-[(3-chloro-4-hydroxyphenyl)amino]-4-(3-chlorophenyl)-1h-pyrrole-2,5-dione
C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O	2RG	(2s,3r,4s)-4-({(3s,5s)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(1s,2r)-1-formyl-2-hydroxypropyl]-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid
CC(C)C[C@@H](O)C(O)=O	2RH	(2r)-2-hydroxy-4-methylpentanoic acid
C[C@@H](O)C(=O)N([C@@H](C(=O)N[C@@H](C)c1ccc(F)cc1)c2cccnc2)c3ccc4c(oc5ccccc45)c3	2RI	(2~{r})-~{n}-dibenzofuran-3-yl-~{n}-[(1~{r})-2-[[(1~{s})-1-(4-fluorophenyl)ethyl]amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2-oxidanyl-propanamide
Cc1cccc(Oc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)c1C	2RJ	2-(2,3-dimethylphenoxy)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1h-imidazol-5-yl]pyrimidine
O=NC1=C2C=C\C(C=C2CC1)=C3\N=C(NC3=C4C=CNC=C4)C5CCNCC5	2RK	4-[(5z)-5-(1-nitroso-2,3-dihydro-5h-inden-5-ylidene)-2-(piperidin-4-yl)-3,5-dihydro-4h-imidazol-4-ylidene]-1,4-dihydropyridine
COc1cc2nccc(Oc3ccc4N(CCOc4c3)C(=O)Nc5ccc(Cl)cc5)c2cc1OC	2RL	n-(4-chlorophenyl)-7-[(6,7-dimethoxyquinolin-4-yl)oxy]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3ccc4cccn4c3)cc2	2RM	n-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-6-carboxamide
Oc1cccc(c1)c2[nH]c(nc2c3ccncc3)c4ccccc4	2RN	3-[2-phenyl-4-(pyridin-4-yl)-1h-imidazol-5-yl]phenol
CC(C)(C)c1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1	2RO	5-[2-(4-tert-butylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
CCC[C@@H](C)O	2RP	(2r)-pentan-2-ol
COc1ccccc1Oc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5	2RQ	4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1h-imidazol-5-yl]-2-(2-methoxyphenoxy)pyrimidine
Nc1ccc(cc1)C(=O)Cn2c3ccccc3nc2c4nonc4NCCC#N	2RR	3-[(4-{1-[2-(4-aminophenyl)-2-oxoethyl]-1h-benzimidazol-2-yl}-1,2,5-oxadiazol-3-yl)amino]propanenitrile
Cc1cc(C)c(Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2)c(C)c1	2RS	4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile
Cc1cc(C)c(Nc2ncnc(Nc3ccc(cc3)C#N)n2)c(C)c1	2RT	4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile
CC(C)C(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C(F)(F)F	2RU	1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CCC(=O)N1CCC(CC1)NC(=O)Nc2ccc(OC(F)(F)F)cc2	2RV	1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OCC[C@@H]4O)[C@@H](O)[C@H]3O	2RW	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2r,3s)-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
N[C@@H](CO[P](O)(S)=O)C(O)=O	2RX	o-thiophosphono-l-serine
FC(F)(F)c1ccccc1CC(=O)N2CCN(CC2)c3ncnc4sc5CCCc5c34	2RY	1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O)Cc3ccc(OC)c(OC)c3)cc1OC	2RZ	n-(3,4-dimethoxybenzyl)-nalpha-{n-[(3,4-dimethoxyphenyl)acetyl]carbamimidoyl}-d-phenylalaninamide
CN(C)c1ccc(cc1)[C@H]2C[C@@]3(C)[C@@H](CC[C@]3(OC(C)=O)C(C)=O)[C@@H]4CCC5=CC(=O)CCC5=C24	2S0	[(8s,11r,13s,14s,17r)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopen ta[a]phenanthren-17-yl] acetate
COc1cc(Br)c(cc1OC)C(=O)N[C@@H](Cc2cccc(Oc3ccccc3)c2)[C@@H](O)CN(CCc4ccc(Cl)cc4Cl)C(=O)CCN5C(=O)c6ccccc6C5=O	2S1	2-bromo-n-[(2s,3s)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide
CCCC[C@H](C(O)=O)c1c[nH]c2ccccc12	2S2	(2s)-2-(1h-indol-3-yl)hexanoic acid
CCC[C@H](C(O)=O)c1c[nH]c2ccccc12	2S3	(2s)-2-(1h-indol-3-yl)pentanoic acid
COc1ccc(CC(=O)NC(=N)NCc2ccc(C)cc2)cc1OC	2S4	2-(3,4-dimethoxyphenyl)-n-[n-(4-methylbenzyl)carbamimidoyl]acetamide
O[C@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4	2S6	4-(3-{4-[(r)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile
O[C@@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccn4	2S7	4-(3-{4-[(s)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzonitrile
CC(C)(C)OC(=O)NCCCCCC[C@H](C(O)=O)c1c[nH]c2ccccc12	2S8	(2s)-8-[(tert-butoxycarbonyl)amino]-2-(1h-indol-3-yl)octanoic acid
O[C@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4cccc(F)c4	2S9	4-(3-{4-[(r)-cyclopentyl(3-fluorophenyl)hydroxymethyl]piperidin-1-yl}propoxy)benzonitrile
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N[C@@H](CC(O)=O)C(O)=O)ncnc23	2SA	2-[9-(3,4-dihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-yl)-9h-purin-6-ylamino]-succinic acid
N[C@H](C(=O)N\N=C\c1ccc(O)c(Br)c1)c2ccccc2	2SB	(2s)-2-amino-n'-[(1e)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide
OCc1cnn2c(NCc3cccnc3)cc(nc12)c4ccccc4	2SC	(5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol
N[S](=O)(=O)c1ccc(OCCCN2CCC(CC2)[C@@](O)(C3CCCC3)c4ccccn4)cc1	2SE	4-(3-{4-[(s)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzenesulfonamide
N[C@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4	2SF	4-(3-{4-[(r)-amino(cyclopentyl)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[PH](O)(S)S)[C@@H](O)[C@H]3O	2SG	guanosine phosphorodithioate
OC[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c4ccc(F)c(Cl)c4	2SH	n-[(1s)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(tetrahydro-2h-pyran-4-ylamino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6h)-carboxamide
O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O	2SI	2-o-sulfo-a-l-iduronic acid
COc1cc2CC[C@H](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)O	2SJ	n-[(7s)-10-hydroxy-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide
CS[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H]1NCc2ccccc2	2SK	(1r,2r,3r,4s,5r)-4-(benzylamino)-5-(methylthio)cyclopentane-1,2,3-triol
CCC[C@H](C)O	2SL	(2s)-pentan-2-ol
COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nccc(C)n2	2SM	methyl 2-{[(4-methylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate
CN(C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1	2SN	7-[[[3-[(dimethylamino)methyl]phenyl]amino]methyl]quinolin-2-amine
N[C@@H](Cc1c[n+](CC[C@@H](O)CO)cn1CCCCCCCCc2ccccc2)C(O)=O	2SO	3-{3-[(3r)-3,4-dihydroxybutyl]-1-(8-phenyloctyl)-1h-imidazol-3-ium-5-yl}-l-alanine
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC	2SP	(1s)-2-(phosphonooxy)-1-[(stearoyloxy)methyl]ethyl stearate
CN1C(=O)c2ccccc2C(=C1[C@H](OC(C)(C)C)C(O)=O)c3cc(F)c4OCCCc4c3C	2SQ	(2s)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2h-chromen-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinolin-3-yl]ethanoic acid
COc1ccc(cc1OC)c2cc(C)cc3C(=C[C@H](Oc23)C4CCOCC4)O	2SR	(2r)-8-(3,4-dimethoxyphenyl)-6-methyl-2-(tetrahydro-2h-pyran-4-yl)-2h-chromen-4-ol
OC(=O)CC[C@H]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCC4CCC4)c2C(O)=O	2SS	(2s)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
C[Se][C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O	2ST	5-methyl-2'-se-methyl-2'-selenouridine 5'-(dihydrogen phosphate)
N[C@](CF)(Cc1c[nH]c2ccccc12)C(O)=O	2SU	alpha-(fluoromethyl)-d-tryptophan
CC[C@@H](C[S](=O)(=O)C(C)(C)C)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3	2SW	[(3r,5r,6s)-1-[(2s)-1-(tert-butylsulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
OC(=O)Cc1c[nH]c2ccc(Br)cc12	2SX	(5-bromo-1h-indol-3-yl)acetic acid
OC(=O)Cc1cn(Cc2cccc(Cl)c2)c3ccccc13	2SY	[1-(3-chlorobenzyl)-1h-indol-3-yl]acetic acid
CN1CCN(CC1)Cc2ccc(cn2)C#Cc3ccc(cc3)c4cc(cnc4n5cnc6ccccc56)C(=O)NO	2SZ	6-(1h-benzimidazol-1-yl)-n-hydroxy-5-[4-({6-[(4-methylpiperazin-1-yl)methyl]pyridin-3-yl}ethynyl)phenyl]pyridine-3-carboxamide
Nc1sc2CCc3ccc(O[P](O)(O)=O)cc3c2n1	2T0	2-amino-4,5-dihydronaphtho[1,2-d][1,3]thiazol-8-yl dihydrogen phosphate
OC(=O)c1ccccc1NC(=O)N2CCC(CC2)c3ccccc3C(F)(F)F	2T1	2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid
OC(=O)Cc1cn(Cc2cccc(c2)C#C)c3ccccc13	2T2	[1-(3-ethynylbenzyl)-1h-indol-3-yl]acetic acid
O[C@H]([C@@H](O)C(=O)Nc1ccccc1)C(O)=O	2T3	(2r,3r)-4-anilino-2,3-dihydroxy-4-oxobutanoic acid
Nc1sc2Cc3cccc(OC[P](O)(O)=O)c3c2n1	2T4	{[(2-amino-8h-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid
O[P](O)(=O)COc1cccc2Cc3scnc3c12	2T5	[(8h-indeno[1,2-d][1,3]thiazol-4-yloxy)methyl]phosphonic acid
NC(=O)c1ccc(OC[P](O)(O)=O)c2c1Cc3scnc23	2T6	{[(7-carbamoyl-8h-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid
COc1ccc(cc1Cn2cc(CC(O)=O)c3ccccc23)[N+]([O-])=O	2T7	[1-(2-methoxy-5-nitrobenzyl)-1h-indol-3-yl]acetic acid
[O-][Ir](Cl)(Cl)(Cl)(Cl)C#[O+]	2T8	carbonyl(tetrachloro)oxidoiridium
COc1ccc(cc1Cn2cc(CC(O)=O)c3ccc(cc23)c4cc(N)cc(N)c4)[N+]([O-])=O	2T9	[6-(3,5-diaminophenyl)-1-(2-methoxy-5-nitrobenzyl)-1h-indol-3-yl]acetic acid
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C	2TA	n-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide
[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O	2TB	1,3-diamino-4,5,6-trihydroxy-cyclohexane
CN(C)[C@H]1[C@@H]2C[C@@H](CC(=O)[C@]2(O)C(=O)C(=C1O)C#N)[C@]3(C)OC(=O)c4c(O)ccc(Cl)c34	2TC	(4s,4as,6s,8as)-6-[(1s)-7-chloro-4-hydroxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-4-(dimethylamino)-3,8a-dihydroxy-1,8-dioxo-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonitrile
CC(=O)CCCCCCCCCC=C	2TD	tridec-12-en-2-one
CC#CC[C@@](O)(c1ccc(cc1)N2CCN(C[C@@H]2C#CC)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F	2TE	(2r)-2-{4-[(2s)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1-trifluorohex-4-yn-2-ol
CC#C[C@H]1CN(CCN1c2ccc(cc2)[C@](O)(CO)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3	2TF	(2s)-2-{4-[(2s)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-3,3,3-trifluoropropane-1,2-diol
CC#C[C@H]1CN(CCN1c2ccc(cc2)[S@](=N)(=O)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3	2TG	5-{[(3s)-3-(prop-1-yn-1-yl)-4-{4-[s-(trifluoromethyl)sulfonimidoyl]phenyl}piperazin-1-yl]sulfonyl}pyridin-2-amine
O[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3	2TH	2-chloro-n-[(1r,2r)-1-hydroxy-2,3-dihydro-1h-inden-2-yl]-6h-thieno[2,3-b]pyrrole-5-carboxamide
CCNC(=O)[C@@H](CC[P@@](=O)(C[C@@H](CCC(O)=O)C(O)=O)O[P](O)(O)=O)NC(C)=O	2TI	(2~{s})-2-[[[(3~{r})-3-acetamido-4-(ethylamino)-4-oxidanylidene-butyl]-phosphonooxy-phosphoryl]methyl]pentanedioic acid
CN[S](=O)(=O)c1ccc(cc1)N2CCN(C[C@@H]2C#CC)[S](=O)(=O)c3ccc(N)nc3	2TJ	4-[(2s)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]-n-methylbenzenesulfonamide
CCCCCCc1ccc(Oc2ccccc2Br)c(O)c1	2TK	2-(2-bromophenoxy)-5-hexylphenol
C[C@@H](O)[C@@H](N)C(O)=O	2TL	d-allothreonine
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O	2TM	5'-o-[(s)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]cytidine
CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	2TN	2-(4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)ethanamide
Nc1ccc(cn1)[S](=O)(=O)N2CCN(CC2)c3ncc(cc3c4cccnc4)C(O)(C(F)(F)F)C(F)(F)F	2TO	2-(2-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}-3,3'-bipyridin-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(NO)n1	2TP	2-(3-{[4-(hydroxyamino)-2-methylpyrimidin-5-yl]methyl}-4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl trihydrogen diphosphate
OC(=O)[C@@H]1CC[C@H]2CC(=O)N12	2TQ	(2s,5s)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CN(C)C(=O)c1c(N)ccc(c1F)c2cnc3NC[C@]4(CC[C@@H](O)C4)c3c2Cl	2TR	6-amino-3-[(1s,3r)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-n,n-dimethylbenzamide
NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCNC(N)=N)N[S](=O)(=O)Cc3ccccc3	2TS	(2s)-n-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2r)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide
Clc1ccccc1C(=O)Nc2ccnc(NC(=O)C3CC3)c2	2TT	2-chloro-n-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=S	2TU	1-(beta-d-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1h)-one
CC(=O)O\C=C1/CS[C@@H](N=C1C(O)=O)[C@H](NC=O)C=O	2TV	(2r,5z)-5-[(acetyloxy)methylidene]-2-[(1r)-1-(formylamino)-2-oxoethyl]-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
CC(C)(C)[S](=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](O[C@H](CC(O)=O)C2=O)c3cccc(Cl)c3)c4ccc(Cl)cc4	2TW	[(2r,5r,6r)-4-[(1s)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CC(C)=CCCC(/C)=C/CCC(/C)=C/CC/C=C(C)/CC\C=C(C)\CC[C@@H]1OC1(C)C	2TX	(3s)-2,2-dimethyl-3-[(3e,7e,11e,15e)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane
N[C@@H](Cc1cc(N=CCc2ccccc2)c(O)cc1O)C(O)=O	2TY	2-hydroxy-5-{[(1e)-2-phenylethylidene]amino}-l-tyrosine
CC[C@@H](C[S](=O)(=O)C(C)(C)C)N1[C@@H]([C@H](O[C@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3	2TZ	[(2r,5r,6r)-4-[(2s)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CC(C)(C)[S](=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](C[C@](C)(Cc3sc(CC(O)=O)cn3)C2=O)c4cccc(Cl)c4)c5ccc(Cl)c(F)c5	2U0	(2-{[(3r,5r,6s)-1-[(1s)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-yl)acetic acid
CC(C)(C)[S](=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](O[C@@](C)(Cc3ccc(cn3)C(O)=O)C2=O)c4cccc(Cl)c4)c5ccc(Cl)cc5	2U1	6-{[(2s,5r,6r)-4-[(1s)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid
Nc1scc(n1)/C(=N/OCC2=CC(=O)C(=CN2O)O)C(=O)N[C@@H](CO/N=C(CCC(O)=O)/C(O)=O)C=O	2U2	(2e)-2-({[(2s)-2-{[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid
CC(C)(NO[S](O)(=O)=O)[C@@H](CO)NC(=O)C(=N/OCC1=CC(=O)C(=CN1O)O)\c2csc(N)n2	2U3	(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-n-{(2s)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide
CC(C)(O\N=C(C(=O)N[C@@H](CO/N=C(C[C@H](N1C(=O)c2cc(O)c(O)cc2C1=O)C(O)=O)/C(O)=O)C=O)\c3csc(N)n3)C(O)=O	2U4	(4z,8s,11e,14s)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid
CC(C)(C)[S](=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](C[C@](C)(Cc3ccc(cn3)C(O)=O)C2=O)c4cccc(Cl)c4)c5ccc(Cl)cc5	2U5	6-{[(3r,5r,6s)-1-[(1s)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}pyridine-3-carboxylic acid
CC(C)(C)[S](=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](O[C@](C)(Cc3ccc(cn3)C(O)=O)C2=O)c4cccc(Cl)c4)c5ccc(Cl)cc5	2U6	6-{[(2r,5r,6r)-4-[(1s)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid
CC[C@@H](C[S](=O)(=O)C(C)(C)C)N1[C@@H]([C@H](O[C@@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3	2U7	[(2s,5r,6r)-4-[(2s)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc3cccc(C)c3	2U8	mavoglurant
Cc1ccc(OCc2scc(n2)C(=O)N[C@H]3CC[S](=O)(=O)C3)cc1	2U9	n-[(3s)-1,1-dioxidotetrahydrothiophen-3-yl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
N[C@H](CCC(=O)C1CC1)C[C@@H]2CCNC2=O	2UA	(3s)-3-[(2r)-2-amino-5-cyclopropyl-5-oxopentyl]pyrrolidin-2-one
OC(=O)\C(S)=C/c1ccc(Cl)cc1	2UB	(z)-3-(4-chlorophenyl)-2-mercaptoacrylic acid
NC(=N)NCc1cccc(CC(O)=O)c1	2UC	1-[3-(2-oxoethyl)benzyl]guanidine
OC(=O)C(=S)Cc1c[nH]c2ccc(Br)cc12	2UD	3-(5-bromo-1h-indol-3-yl)-2-thioxopropanoic acid
NC(=N)NCc1ccc(CC=O)cc1	2UE	1-[4-(2-oxoethyl)benzyl]guanidine
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O	2UF	l-gulonate
Nc1ncc(c(CC2CC2)n1)c3ccnc(Nc4ccncc4)n3	2UG	4'-(cyclopropylmethyl)-n~2~-(pyridin-4-yl)-4,5'-bipyrimidine-2,2'-diamine
CCC(=O)NCCCNC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	2UH	n-[3-(propanoylamino)propyl]guanosine 5'-(trihydrogen diphosphate)
C[C@H](CC[C@@H](O)CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)CC(C)(C)O	2UI	(3r,6r)-6-[(3r,5r,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]heptane-1,3-diol
CCC(=O)NCCCNC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2N1	2UJ	n-[3-(propanoylamino)propyl]guanosine 5'-(tetrahydrogen triphosphate)
CCC(=O)NCCCNC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O)c2N1	2UK	5'-o-[(r)-hydroxy{[(s)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-n-[3-(propanoylamino)propyl]guanosine
N[C@@H](C(=O)N[C@@H](Cc1cccc(c1)C(O)=O)B(O)O)c2ccccc2	2UL	3-[(2r)-2-{[(2r)-2-amino-2-phenylacetyl]amino}-2-(dihydroxyboranyl)ethyl]benzoic acid
COC(=O)C(Cc1ccccc1)(Cc2ccc(N[S](O)(=O)=O)cc2)C(=O)OC	2UN	{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid
CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12	2UO	mevastatin, compactin
NC(=N)c1ccc2ccccc2c1	2UP	naphthalene-2-carboximidamide
N=Cc1ncc(cn1)C(=O)NCc2ccccc2	2UQ	n-benzyl-2-[(z)-iminomethyl]pyrimidine-5-carboxamide
C[C@@H]1Cc2cc(F)cc(C(N)=O)c2O1	2UR	(2r)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-carboxamide
NC(=O)c1cccc2C(=O)\C(Oc12)=C\c3ccc(O)cc3O	2US	(2z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
NC(=O)c1cccc2C(=O)\C(Oc12)=C\c3ccc(OCCN4CCOCC4)cc3	2UT	(2z)-2-{4-[2-(morpholin-4-yl)ethoxy]benzylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
Cc1ccc(c2ccc(C(O)=O)c(N[S](=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c5ccccc15	2UU	4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid
CCCc1ccc(cc1)c2ccc(O)c(c2)C(O)=O	2UV	4-hydroxy-4'-propylbiphenyl-3-carboxylic acid
C[C@](O)(c1cnc(c(Cl)c1)c2sc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F	2UW	(2s)-2-(6-{5-[(6-aminopyridin-3-yl)sulfonyl]thiophen-2-yl}-5-chloropyridin-3-yl)-1,1,1-trifluoropropan-2-ol
C[C@](O)(c1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F	2UX	(2s)-2-{4'-[(6-aminopyridin-3-yl)sulfonyl]biphenyl-4-yl}-1,1,1-trifluoropropan-2-ol
C[C@](O)(c1ccc(nc1)c2ccc(nc2Nc3ccccc3)[S](=O)(=O)c4ccc(N)nc4)C(F)(F)F	2UY	(2s)-2-{6'-[(6-aminopyridin-3-yl)sulfonyl]-2'-(phenylamino)-2,3'-bipyridin-5-yl}-1,1,1-trifluoropropan-2-ol
N[C@@H]([C@@H]1NC(=CCS1)C(O)=O)C(O)=O	2UZ	(2r)-2-[(r)-amino(carboxy)methyl]-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
CC1=C(N[C@H](SC1)[C@H](N)C(O)=O)C(O)=O	2V0	(2r)-2-[(r)-amino(carboxy)methyl]-5-methyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
C[S](=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(Nc5ccc(cc5)C(=O)N6CCOCC6)n3	2V1	4-(methylsulfonyl)-n-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide
CNC(=O)NC1=CC(=CN(C)C1=O)c2cccc(N3C=Nc4cc(ccc4C3=O)C(C)(C)C)c2C	2V2	1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4h)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea
CCN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5C=Cc6cc(cc(F)c6C5=O)C7CC7)c4CO)nc2	2V3	6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2h)-one
C[C@]1(O)CC(=O)c2c(C1)cc(O)c3C(=O)c4c(O)cccc4C(=O)c23	2V4	rabelomycin
CN1CCN(CC1)C(=O)N[C@@H](CCCONC(N)=N)C(=O)N[C@@H](CCc2ccccc2)/C=C/[S](=O)(=O)c3ccccc3	2V5	n-[(2s)-5-(carbamimidamidooxy)-1-oxo-1-{[(1e,3s)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide
Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n3nc(nc3n1)C(F)(F)F	2V6	n-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
COc1ccc2cc(ccc2c1)[C@H](O)[C@H](C)O	2V7	(1s,2s)-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol
Cc1cccc(c1)c2nc(C(O)=O)c(n2c3cc(Cl)ccc3C)c4cccc(Cl)c4	2V8	1-(5-chloro-2-methylphenyl)-5-(3-chlorophenyl)-2-(3-methylphenyl)-1h-imidazole-4-carboxylic acid
C[C@]12O[C@H](C[C@]1(O)CO)n3c4ccccc4c5c3c6n2c7ccccc7c6c8CNC(=O)c58	2V9	lestaurtinib
CC(C)[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3c(N)ncnc23	2VA	2'-(l-valyl)amino-2'-deoxyadenosine
CN1CCN(CC1)C(=O)N[C@@H](CCCONC(N)=N)C(=O)N[C@@H](CCc2ccccc2)/C=C/[S](=O)(=O)c3ncccn3	2VC	n-[(2s)-5-(carbamimidamidooxy)-1-oxo-1-{[(1e,3s)-5-phenyl-1-(pyrimidin-2-ylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide
OC(=O)[C@@H]1CCc2c(C1)n(CC(=O)N[C@H](Cc3ccccc3)C(O)=O)c4ccc(Br)cc24	2VD	(2r)-6-bromo-9-(2-{[(1r)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1h-carbazole-2-carboxylic acid
OC(=O)CNC(=O)Cn1c2C[C@@H](CCc2c3cc(Br)ccc13)C(O)=O	2VE	(2r)-6-bromo-9-{2-[(carboxymethyl)amino]-2-oxoethyl}-2,3,4,9-tetrahydro-1h-carbazole-2-carboxylic acid
NC(=O)Cn1c2C[C@@H](CCc2c3cc(Cl)ccc13)C(O)=O	2VF	(2r)-9-(2-amino-2-oxoethyl)-6-chloro-2,3,4,9-tetrahydro-1h-carbazole-2-carboxylic acid
OC(=O)[C@@H]1CCc2c(C1)[nH]c3ccc(Cl)cc23	2VG	(2r)-6-chloro-2,3,4,9-tetrahydro-1h-carbazole-2-carboxylic acid
C[S](=O)(=O)n1cc2CN(Cc2n1)[C@H]3CO[C@@H]([C@@H](N)C3)c4cc(F)c(F)cc4F	2VH	(2r,3s,5r)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4h)-yl]-2-(2,4,5-trifluorophenyl)tetrahydro-2h-pyran-3-amine
COCCCN1CCc2c(Cc3ccc(Cl)cc3)[nH]c4c(OC(F)F)ccc(C1=O)c24	2VI	5-[bis(fluoranyl)methoxy]-2-[(4-chlorophenyl)methyl]-10-(3-methoxypropyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
CCc1cc(Sc2[nH]c(cn2)C(O)=O)nc(n1)[C@H]3CCCC[C@@H]3C(=O)NCc4ccc(Cl)c(Cl)c4	2VJ	2-[(2-{(1s,2s)-2-[(3,4-dichlorobenzyl)carbamoyl]cyclohexyl}-6-ethylpyrimidin-4-yl)sulfanyl]-1h-imidazole-5-carboxylic acid
O[C@@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4	2VK	4-(3-{4-[(s)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile
CN1CCN(C)C(=O)[C@H]1c2ccc(NC3=NC(=CN(C)C3=O)c4cccc(NC(=O)c5sc6CCCCc6c5)c4C)cc2	2VL	n-{3-[6-({4-[(2r)-1,4-dimethyl-3-oxopiperazin-2-yl]phenyl}amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl]-2-methylphenyl }-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
OC(=O)[C@@H]1CCc2c(C1)n(CC(=O)N[C@@H](Cc3ccccc3)C(O)=O)c4ccc(Br)cc24	2VM	(2r)-6-bromo-9-(2-{[(1s)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1h-carbazole-2-carboxylic acid
CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3)cc1)C(O)=O	2VN	2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid
CC[C@@H]1[C@@H](C)C(=O)N\C1=C/c2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C	2VO	phytochromobilin, bound form
CC(/C=C/C=C(C)\C=C1/CCCc2ccc(C)cc12)=C\C(O)=O	2VP	(2e,4e,6z,8e)-3,7-dimethyl-8-(7-methyl-3,4-dihydronaphthalen-1(2h)-ylidene)octa-2,4,6-trienoic acid
Cc1ncc(n1CCN[S](N)(=O)=O)[N+]([O-])=O	2VQ	n-[2-(2-methyl-5-nitro-1h-imidazol-1-yl)ethyl]sulfamide
CC(/C=C/C=C(C)\C=C1/CCCc2cccc(C)c12)=C\C(O)=O	2VR	(2e,4e,6z,8e)-3,7-dimethyl-8-(8-methyl-3,4-dihydronaphthalen-1(2h)-ylidene)octa-2,4,6-trienoic acid
OC(=O)C(/O)=C/C=C/C=O	2VS	(2z,4e)-2-hydroxy-6-oxohexa-2,4-dienoic acid
O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3[nH]nc4ccccc34	2VT	n-[1-(3-cyanobenzyl)-1h-pyrazol-4-yl]-2h-indazole-3-carboxamide
O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3n[nH]c4cc(ccc34)c5c[nH]nc5	2VU	n-[1-(3-cyanobenzyl)-1h-pyrazol-4-yl]-6-(1h-pyrazol-4-yl)-1h-indazole-3-carboxamide
CN(C)CC[C@H](n1cc(NC(=O)c2n[nH]c3cc(ccc23)c4c[nH]nc4)cn1)c5ccccc5	2VV	n-{1-[(1s)-3-(dimethylamino)-1-phenylpropyl]-1h-pyrazol-4-yl}-6-(1h-pyrazol-4-yl)-1h-indazole-3-carboxamide
CN(C)CC[C@@H](n1cc(NC(=O)c2n[nH]c3cc(ccc23)c4c[nH]nc4)cn1)c5ccccc5	2VW	n-{1-[(1r)-3-(dimethylamino)-1-phenylpropyl]-1h-pyrazol-4-yl}-6-(1h-pyrazol-4-yl)-1h-indazole-3-carboxamide
CCC[S](=O)(=O)Nc1ccc(F)c(N(C)c2ccc3N=CN(C)C(=O)c3c2)c1F	2VX	n-{2,4-difluoro-3-[methyl(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide
Cc1ncc(Cc2csc(C=O)c2C)c(N)n1	2VY	4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophene-2-carbaldehyde
CC(/C=C/C=C(C)\C=C1/CCCc2cc(C)ccc12)=C\C(O)=O	2VZ	(2e,4e,6z,8e)-3,7-dimethyl-8-(6-methyl-3,4-dihydronaphthalen-1(2h)-ylidene)octa-2,4,6-trienoic acid
CC(/C=C/C=C(C)\C=C\1CCCc2c(C)cccc\12)=C\C(O)=O	2W0	(2e,4e,6z,8e)-3,7-dimethyl-8-(5-methyl-3,4-dihydronaphthalen-1(2h)-ylidene)octa-2,4,6-trienoic acid
O=C(c1[nH]c2ccccc2n1)c3ccc(Oc4ncccc4C5CCOCC5)cc3	2W1	1h-benzimidazol-2-yl(4-{[3-(tetrahydro-2h-pyran-4-yl)pyridin-2-yl]oxy}phenyl)methanone
NC(=N)NCCC[C@H](N[C@H](CCC(O)=O)C(O)=O)C(O)=O	2W2	n-[(1s)-4-carbamimidamido-1-carboxybutyl]-d-glutamic acid
CCc1cc(nc(n1)[C@H]2CCCC[C@@H]2C(=O)NCc3ccc(Cl)c(Cl)c3)C4=NC(=C(C(N)=O)C(=O)N4)O	2W3	2-[2-[(1s,2s)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethyl-pyrimidin-4-yl]-4-oxidanyl-6-oxidanylidene-1h-pyrimidine-5-carboxamide
O=C1NN=C(C[C@@H]2CCN(C2)C(=O)C3CC3)N1c4ccc(cc4)c5ccc6occc6c5	2W4	4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3s)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-2,4-dihydro-3h-1,2,4-triazol-3-one
COc1cc(OC)nc(n1)[C@@H]2CCCC[C@H]2C(=O)NCc3ccc(Cl)c(Cl)c3	2W5	(1r,2r)-n-(3,4-dichlorobenzyl)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexanecarboxamide
CN(C)CC[C@H](n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1)c4ccccc4	2W6	n-{1-[(1s)-3-(dimethylamino)-1-phenylpropyl]-1h-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1h-indazole-3-carboxamide
Sc1ccccc1C(=O)NCC(=O)NC23CC4CC(CC(C4)C2)C3	2W7	n-{2-oxo-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]ethyl}-2-sulfanylbenzamide
OC(=O)CCc1cccc(c1)c2cccc(c2)[N+]([O-])=O	2W8	3-(3'-nitrobiphenyl-3-yl)propanoic acid
OC(=O)CCc1cccc(c1)c2oc(cc2)[N+]([O-])=O	2W9	3-[3-(5-nitrofuran-2-yl)phenyl]propanoic acid
CCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO)O[C@H](O)CCCCCC/C=C/CCCCCCCC	2WA	(1s,8e)-1-{[(2s)-1-hydroxy-3-{[(1s)-1-hydroxypentadecyl]oxy}propan-2-yl]oxy}heptadec-8-en-1-ol
OC(=O)Cc1ccccc1c2oc(cc2)c3cccc(c3)[N+]([O-])=O	2WB	{2-[5-(3-nitrophenyl)furan-2-yl]phenyl}acetic acid
Cc1c(cccc1c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n2)C(O)=O	2WC	3-[2-azanyl-6-(cyclohexylmethoxy)-7h-purin-8-yl]-2-methyl-benzoic acid
CCCCC[C@H](O)OC[C@H](CO)O[C@@H](O)CCCC	2WD	(1r)-1-{[(2s)-3-hydroxy-2-{[(1r)-1-hydroxypentyl]oxy}propyl]oxy}hexan-1-ol
COc1nc(sc1C(N)=O)c2ccnc(NC(=O)C3CC3)c2	2WE	2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide
O=C(Nc1cc(ccn1)c2ccc3ccncc3c2)C4CC4	2WF	n-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide
COc1nc(ncc1C(N)=O)c2ccnc(NC(=O)C3CC3)c2	2WG	2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide
CCCn1cnc(CCNC(=O)Nc2sc3cc(ccc3n2)c4cncc(OC)c4)c1	2WH	1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propyl-1h-imidazol-4-yl)ethyl]urea
CN(C)C(=O)c1c(N)ccc(c1F)c2cnc3N=CC4(CC4)c3c2C	2WI	6-amino-2-fluoro-n,n-dimethyl-3-(4'-methylspiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl)benzamide
CC(=O)Nc1sc2cc(ccc2n1)c3cccnc3	2WJ	n-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
COc1cc(cnc1OC)c2ccc3nc(NC(C)=O)sc3c2	2WK	n-[6-(5,6-dimethoxypyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
Clc1ccccc1N2CCN(CC2)C(=O)c3cn(Cc4ccccc4)cn3	2WL	(1-benzyl-1h-imidazol-4-yl)[4-(2-chlorophenyl)piperazin-1-yl]methanone
CCCCCCCCCCCCCCCCC[C@@H](O)O[C@@H](CO)CO[C@H](O)CCCCCC/C=C/CCCCCCCCC	2WM	(1s,8e)-1-{[(2s)-3-hydroxy-2-{[(1s)-1-hydroxyoctadecyl]oxy}propyl]oxy}octadec-8-en-1-ol
Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3ccc(O[S](F)(=O)=O)cc3	2WN	4-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl sulfurofluoridate
N[C@@H](CCSC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O)C(O)=O	2WP	s-ribosylhomocysteine
OC(=O)COc1cc(F)ccc1C(=O)NCC#C	2WQ	[5-fluoro-2-(prop-2-yn-1-ylcarbamoyl)phenoxy]acetic acid
NC(=O)c1ccc(F)cc1OCC(O)=O	2WR	(2-carbamoyl-5-fluorophenoxy)acetic acid
O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	2WS	beta-d-xylopyranosyl-(1->4)-beta-d-xylopyranosyl-(1->4)-beta-d-xylopyranose
Cn1c2cc(O)c(cc2c(I)c1c3cccc(NC(=O)CCC(=O)NCc4ccc5OCOc5c4)c3)C(O)=O	2WT	2-[3-({4-[(1,3-benzodioxol-5-ylmethyl)amino]-4-oxobutanoyl}amino)phenyl]-6-hydroxy-3-iodo-1-methyl-1h-indole-5-carboxylic acid
CNc1[nH]c2cc3N=C(N)NC(=O)c3cc2n1	2WU	6-amino-2-(methylamino)-3,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
C[C@H](CC[C@H](O)CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)CC(C)(C)O	2WV	(3s,6r)-6-[(3r,5r,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]heptane-1,3-diol
CC(C)C[C@@H](N)[P](O)(O)=O	2WW	[(1s)-1-amino-3-methylbutyl]phosphonic acid
Clc1ccccc1[C@@H](N[S](=O)(=O)c2ccc3OCCCOc3c2)c4sc5ccccc5c4	2WX	n-[(r)-1-benzothiophen-2-yl(2-chlorophenyl)methyl]-3,4-dihydro-2h-1,5-benzodioxepine-7-sulfonamide
O=[S](=O)(N[C@@H](c1oc2ccccc2c1)c3ccccc3)c4ccc5OCCCOc5c4	2WY	n-[(r)-1-benzofuran-2-yl(phenyl)methyl]-3,4-dihydro-2h-1,5-benzodioxepine-7-sulfonamide
CC(C)(O)c1ccnc(c1)c2cccc3cc(sc23)[C@H](N[S](=O)(=O)C4CC4)c5c(F)c(N)ncc5Cl	2WZ	n-[(r)-(2-amino-5-chloro-3-fluoropyridin-4-yl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide
N[C@@H](CCc1ccccc1)[P](O)(O)=O	2X0	[(1r)-1-amino-3-phenylpropyl]phosphonic acid
NCc1cccc(NC(=O)Nc2ccc(cc2)C(N)=N)c1	2X1	4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide
NC1=NC2=C(N[C@H]3N2[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@]3(O)[C@H]4O)C(=O)N1	2X3	(8s)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate
NC1=N[C@]2(CO1)[C@@H]3CCOC[C@H]3Oc4ccc(cc24)c5cncc(Cl)c5	2X4	(4r,4a's,10a's)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'h-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
NC1=N[C@]2(CO1)[C@H]3CCOC[C@@H]3Oc4ccc(cc24)c5cncc(Cl)c5	2X5	(4r,4a'r,10a'r)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'h-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
N[C@H]1CCCC[C@H]1Nc2cc3N=CNC(=O)c3c(Nc4cccc5cc[nH]c45)n2	2X6	7-{[(1r,2s)-2-aminocyclohexyl]amino}-5-(1h-indol-7-ylamino)pyrido[4,3-d]pyrimidin-4(3h)-one
N=C1C=CC=COC1=O	2X7	(3e)-3-iminooxepin-2(3h)-one
Cc1nc(C)c(Cc2sc3c(F)cc(F)c(F)c3n2)cc1CC(O)=O	2X9	{2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-yl}acetic acid
N[C@@H](CSC(c1ccccc1)(c2ccccc2)c3ccc(Cl)cc3)C(O)=O	2XA	(2r)-2-amino-3-[(4-chlorophenyl)-diphenyl-methyl]sulfanyl-propanoic acid
Nc1nc(O)c2c(Cc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2n1	2XB	n-{4-[(2-amino-4-hydroxy-7h-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-l-glutamic acid
Oc1ccccc1C(=O)/C=C/N2CCC[C@@H](C2)c3ccccc3	2XC	(2e)-1-(2-hydroxyphenyl)-3-[(3r)-3-phenylpiperidin-1-yl]prop-2-en-1-one
Oc1ccccc1C(=O)/C=C/N2CCc3c[nH]nc3C2	2XD	(2e)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6h-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one
Sc1ccc(Br)cc1	2XE	4-bromobenzenethiol
CC(C)(C)OC(=O)N[C@@H]1CNC[C@@H](C1)C(=O)N(Cc2cccc(Cl)c2Cl)C3CC3	2XF	tert-butyl {(3s,5r)-5-[cyclopropyl(2,3-dichlorobenzyl)carbamoyl]piperidin-3-yl}carbamate
Fc1ccc(S)cc1F	2XG	3,4-difluorobenzenethiol
Sc1cccc2ccccc12	2XH	naphthalene-1-thiol
C[C@@H](O)C(=O)N([C@@H](C(=O)NC(C)(C)C)c1cccnc1)c2ccc(cc2)C(C)(C)C	2XI	(2~{r})-~{n}-[(1~{r})-2-(~{tert}-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-~{n}-(4-~{tert}-butylphenyl)-2-oxidanyl-propanamide
CCCc1sc(nc1CSc2cc(N)nc(N)n2)c3ccc(OC)c(OCC(C)(C)O)c3	2XJ	1-(5-(4-(((2,6-diaminopyrimidin-4-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenoxy)-2-methylpropan-2-ol
COc1cc(CC(=O)c2ccc(cc2)C#N)c(cc1OC)[N+]([O-])=O	2XK	4-[(4,5-dimethoxy-2-nitrophenyl)acetyl]benzonitrile
CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(O)c3	2XL	5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenol
CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OCCO)c(OCCO)c3	2XM	2,2'-((4-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-1,2-phenylene)bis(oxy))bis(ethan-1-ol)
COc1ccc(cc1OCCN[S](C)(=O)=O)c2sc(C)c(n2)[C@@H](C)Sc3nc(N)cc(N)n3	2XN	n-{2-[5-(4-{(1r)-1-[(4,6-diaminopyrimidin-2-yl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide
SCc1[nH]c2ccccc2n1	2XO	1h-benzimidazol-2-ylmethanethiol
OC(=O)C(=N)C\C=C/C=O	2XP	(2z,4z)-2-imino-6-oxohex-4-enoic acid
Cc1c(COc2ccc(F)c(F)c2F)oc3cccc(OCCCNCc4cccnc4)c13	2XQ	3-[[3-methyl-2-[[2,3,4-tris(fluoranyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-n-(pyridin-3-ylmethyl)propan-1-amine
ClCC(=O)c1c[nH]c2ccccc12	2XR	2-chloro-1-(1h-indol-3-yl)ethanone
O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[C@@H]5[C@@H]6C[C@@H](C=C6)[C@@H]5C4=O	2XS	4-[(3ar,4r,7s,7as)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2h-4,7-methanoisoindol-2-yl]-n-(quinolin-8-yl)benzamide
CCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(Cc4ccccc4)nn3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O	2XT	propyl 2-(acetylamino)-4-o-{3-o-[(1-benzyl-1h-1,2,3-triazol-4-yl)methyl]-beta-d-galactopyranosyl}-2-deoxy-beta-d-glucopyranoside
CCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(CC(=O)c4cccc(O)c4)nn3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O	2XU	propyl 2-(acetylamino)-2-deoxy-4-o-[3-o-({1-[2-(3-hydroxyphenyl)-2-oxoethyl]-1h-1,2,3-triazol-4-yl}methyl)-beta-d-galactopyranosyl]-beta-d-glucopyranoside
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(nn3)c4n[nH]c(N)n4)[C@H]2O)[C@@H](CO)O[C@H]1OCC=C	2XW	prop-2-en-1-yl 2-(acetylamino)-4-o-(3-o-{[1-(5-amino-1h-1,2,4-triazol-3-yl)-1h-1,2,3-triazol-4-yl]methyl}-beta-d-galactopyranosyl)-2-deoxy-beta-d-glucopyranoside
CC[C@H]1OC(=C(O)C1=O)C	2XX	(2r)-2-ethyl-4-hydroxy-5-methylfuran-3(2h)-one
[O-][N+](=O)c1cc(ccc1NN2CCOCC2)C(F)(F)F	2XY	n-[2-nitro-4-(trifluoromethyl)phenyl]morpholin-4-amine
CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCO)c3	2XZ	2-(5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenoxy)ethan-1-ol
CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3cccc(OCCN[S](C)(=O)=O)c3	2Y0	n-(2-(3-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)phenoxy)ethyl)methanesulfonamide
CCCc1sc(nc1[C@@H](C)Sc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3	2Y1	(r)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-propylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine
CSC[C@H](NC(=O)c1[nH]c2ccccc2n1)C(=O)N[C@@H](CC3CCCCC3)[C@H](O)C[C@@H](CC#C)C(=O)NCCN4CCOCC4	2Y2	n-[(2r)-1-{[(2s,3r,5r)-1-cyclohexyl-3-hydroxy-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}oct-7-yn-2-yl]amino}-3-(methylsulfa nyl)-1-oxopropan-2-yl]-1h-benzimidazole-2-carboxamide
CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C	2Y3	n-(tert-butoxycarbonyl)-l-phenylalanyl-n-[(2s,3s,5r)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]-l-histidinamide
CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C(F)(F)C(=O)NC	2Y4	n-[(2s)-1-[[(2s)-1-[[(2s,3r)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-pentan-2-yl]amino]-1-oxo-hexan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]morpholine-4-carboxamide
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C/C=C\C\C=C/C\C=C/CCCCC	2Y5	(2r)-1-{[(r)-hydroxy{[(1r,2r,3r,4r,5s,6r)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoate
CC(C)(O)c1ccnc(c1)c2cccc3cc(sc23)[C@H](N[S](=O)(=O)C4CC4)c5ccccc5Cl	2Y6	n-[(r)-(2-chlorophenyl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide
COc1ccc(cc1OCCF)c2sc(C)c(n2)[C@H](C)Sc3nc(N)cc(N)n3	2Y7	(s)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine
COc1ccc(cc1OCCF)c2sc(C)c(n2)[C@@H](C)Sc3nc(N)cc(N)n3	2Y8	(r)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C2CC2)c3ccc(cn3)C(C)C	2Y9	(3s,4r,5r)-n-cyclopropyl-n'-[(2r)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-n-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide
C[C@@H](Oc1cc[n+]([O-])c2ccccc12)c3cn(nn3)c4ccc(Cl)cc4	2YA	4-[(1r)-1-[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]ethoxy]-1-oxidanyl-quinoline
Cc1cc(OCCC[S](C)(=O)=O)cc(C)c1c2cccc(COc3ccc4[C@@H](COc4c3)CC(O)=O)c2	2YB	[(3s)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
C[C@H]1CC=N[C@@H]1C(=O)NCCCC[C@H](N)C(O)=O	2YC	n~6~-{[(2s,3s)-3-methyl-3,4-dihydro-2h-pyrrol-2-yl]carbonyl}-l-lysine
C[C@H]1C[C@H](C)[C@@]2(O)C[C@H]3C(=C(C)C(=O)C(=C3[C@@H]4O[C@H](CC[C@H](C)\C=C(/C)C1)[C@H](C)[C@H](O)[C@H]4C)O)O2	2YD	(5r,6r,7s,8r,9r,12s,13e,16s,18s,19r,20ar)-4,7,19-trihydroxy-2,6,8,12,14,16,18-heptamethyl-6,7,8,9,10,11,12,15,16,17,18,19,20,20a-tetradecahydro-1,19:5,9-diepoxybenzo[18]annulen-3(5h)-one
CN(C)C(=O)c1cc(ccc1N)c2cnc3[nH]ccc3c2	2YE	2-amino-n,n-dimethyl-5-(1h-pyrrolo[2,3-b]pyridin-5-yl)benzamide
N[C@@H](CCCCNC(=O)[C@H]1CCCC=N1)C(O)=O	2YF	n~6~-[(2r)-2,3,4,5-tetrahydropyridin-2-ylcarbonyl]-l-lysine
NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(O)=O	2YG	n~6~-l-lysyl-l-lysine
NCCC[C@@H](N)C(=O)NCCC[C@H](N)C(O)=O	2YH	n~5~-d-ornithyl-l-ornithine
CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)C(=O)N2CCN(CC2)Cc3ccc(Br)cc3)C(=O)OC	2YI	methyl 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonyl-5-[(2-ethyl-2-methanoyl-butanoyl)amino]benzoate
NCCCC[C@@H](N)C(=O)NCCC[C@H](N)C(O)=O	2YJ	n~5~-d-lysyl-l-ornithine
COc1ccc(OC)c(Sc2ccc3nnc(n3n2)c4cnn(C)c4)c1	2YK	6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1h-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine
NC1=NC(=NC(=O)N1)c2ccccc2	2YL	6-amino-4-phenyl-1,3,5-triazin-2(1h)-one
NC1=NC(=O)c2cc3nc(NCCN4CCCCC4)[nH]c3cc2N1	2YM	6-amino-2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
O[P](O)(=O)O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@H]1O[P](O)(O)=O	2YN	(1r,3s,4s,5r,6s)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]
O=C1N=CNc2cc3[nH]c(NCCN4CCCCC4)nc3cc12	2YO	2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
C[C@@H](O[C@@H]1[C@@H](NC(C)=O)[C@@H]2OC[C@@H](O2)[C@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)C(O)=O	2YP	(2r)-2-[[(1r,2s,3r,4r,5r)-4-acetamido-2-[(2s,3r,4r,5s,6r)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid
Cn1ncnc1[C@@H]2[C@H](Nc3cc(F)cc4C(=O)NN=C2c34)c5ccc(F)cc5	2YQ	(8s,9r)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1h-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3h-pyrido[4,3,2-de]phthalazin-3-one
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=NC2=O)NCCS	2YR	2'-deoxy-n-(2-sulfanylethyl)cytidine 5'-(dihydrogen phosphate)
CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCCN)[C@H](O)CCl	2YS	d-valyl-n-[(2s,3s)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-l-leucinamide
N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)CCl	2YT	l-phenylalanyl-n-[(2s,3s)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-l-phenylalaninamide
CC1=CC(=S)N(O)C=C1	2YU	1-hydroxy-4-methylpyridine-2(1h)-thione
NC1=Nc2cc3nc(NCCc4ccccc4)[nH]c3cc2C(=O)N1	2YV	6-amino-2-[(2-phenylethyl)amino]-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
COC(=O)c1ccc(CCNc2[nH]c3cc4C(=O)NC(=Nc4cc3n2)N)cc1	2YW	methyl 4-{2-[(6-amino-8-oxo-7,8-dihydro-1h-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoate
NC1=Nc2cc3nc(NCCc4ccc(cc4)C#N)[nH]c3cc2C(=O)N1	2YX	4-{2-[(6-amino-8-oxo-7,8-dihydro-1h-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzonitrile
NC1=Nc2cc3nc(NCCc4ccc(cc4)C(O)=O)[nH]c3cc2C(=O)N1	2YY	4-{2-[(6-amino-8-oxo-7,8-dihydro-1h-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoic acid
OC(=O)COc1cc(F)ccc1C(=O)NCc2ccccc2	2YZ	[2-(benzylcarbamoyl)-5-fluorophenoxy]acetic acid
CN(C)c1cccc2cc(ccc12)[S](=O)(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)CCl	2Z0	n-{[5-(dimethylamino)naphthalen-2-yl]sulfonyl}-l-alpha-glutamyl-n-[(1s)-4-{[amino(iminio)methyl]amino}-1-(chloroacetyl) butyl]glycinamide
CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)C(O)(O)C(F)(F)C(=O)NC	2Z3	n-(morpholin-4-ylcarbonyl)-l-phenylalanyl-n-[(1r)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylamino)-4-oxobutyl]-l-norleucinamide
COc1ccc(CN[C@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCc4ccc(OC)cc4O)cc1	2Z4	benzyl [(1r)-1-({(1s,2s,3s)-1-benzyl-2-hydroxy-4-({(1s)-1-[(2-hydroxy-4-methoxybenzyl)carbamoyl]-2-methylpropyl}amino)-3-[(4-methoxybenzyl)amino]-4-oxobutyl}carbamoyl)-2,2-dimethylpropyl]carbamate
C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(cc1)C(F)(F)F	2Z5	6-ammonio-n-(trifluoroacetyl)-l-norleucyl-n-[4-(trifluoromethyl)phenyl]-l-alaninamide
NCCc1ccc(cc1)[S](=O)(=O)OC[C@H](N)C(O)=O	2ZC	o-{[4-(2-aminoethyl)phenyl]sulfonyl}-l-serine
C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]3C[C@@H]4C[C@]23CC[C@]4(O)CO	2ZE	(3r,4r,4ar,6as,8r,9r,11as,11bs)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthale ne-3,9-diol
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O	2ZF	n-(tert-butoxycarbonyl)-l-alpha-glutamyl-n-[(1r)-1-(carboxycarbonyl)-3,3-difluoropropyl]-l-leucinamide
Cc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F	2ZI	8-methyl-2-[4-(trifluoromethyl)phenyl]-3h-quinazolin-4-one
C[C@@H](N(Cc1ccccc1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO	2ZL	n~2~-benzyl-n~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-n-hydroxy-d-alaninamide
[O-][N+](=O)c1ccc2[nH]cnc2c1	2ZM	5-nitro-1h-benzimidazole
C[N+](C)(C)CCCC=O	2ZO	n,n,n-trimethyl-4-oxobutan-1-aminium
[O-][N+](=O)c1cccc2cccnc12	2ZQ	8-nitroquinoline
CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C(=O)OC(C)C	2ZS	n-(morpholin-4-ylcarbonyl)-l-phenylalanyl-n-[(1r,2s)-1-(cyclohexylmethyl)-2-hydroxy-3-(1-methylethoxy)-3-oxopropyl]-s-methyl-l-cysteinamide
C(Oc1ccc2cccnc2c1)c3ccc4ccccc4n3	2ZT	2-[(quinolin-7-yloxy)methyl]quinoline
Cc1sc2ccc(OCc3ccc4ccccc4n3)cc2n1	2ZU	2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}quinoline
Cc1ccnc(N)c1[N+]([O-])=O	2ZV	4-methyl-3-nitropyridin-2-amine
CC(C)c1ccc(NC(=O)c2c(C)onc2c3ccccc3Cl)cc1	2ZW	3-(2-chlorophenyl)-5-methyl-n-[4-(propan-2-yl)phenyl]-1,2-oxazole-4-carboxamide
Nc1cc(Cl)nc(N)n1	2ZX	6-chloropyrimidine-2,4-diamine
CC1=NC(=C/c2cc(F)c(O)c(F)c2)\C(=O)N1CC(F)(F)F	2ZY	(5z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2-methyl-3-(2,2,2-trifluoroethyl)-3,5-dihydro-4h-imidazol-4-one
CN1C(=NC(=C/c2cccc(Br)c2)\C1=O)C	2ZZ	(5z)-5-(3-bromobenzylidene)-2,3-dimethyl-3,5-dihydro-4h-imidazol-4-one
COc1cccc(C=O)c1O[P](O)(O)=O	300	2-formyl-6-methoxyphenyl dihydrogen phosphate
C\C=C/CC=Nc1ncnc2[nH]cnc12	301	n6-(penta-2,3-dienyl)adenine
OC(=O)c1ccc(cc1)\C=N\OCCO\N=C\C2=CC(=O)NC(=O)N2	302	4-[(1e,7e)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid
CC(C)[C@@H]1NCCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(N)=N)cc12	303	6-[(z)-amino(imino)methyl]-n-(1-isopropyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-2-naphthamide
CC[C@@H](C)Nc1sc(cn1)C(=O)Nc2cc(ccc2C)C(=O)NC	304	n-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1r)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide
O=C1Nc2ccc(cc2C=C1c3[nH]c4ccc(CN5CCCCC5)cc4c3)c6c[nH]nc6	306	3-[5-(piperidin-1-ylmethyl)-1h-indol-2-yl]-6-(1h-pyrazol-4-yl)quinolin-2(1h)-one
CN(CCN(C)Cc1cn(c2cccc(c2)C(F)(F)F)c3ccccc13)CC4=COc5cc(C)c(C)cc5C4=O	307	6,7-dimethyl-3-[(methyl{2-[methyl({1-[3-(trifluoromethyl)phenyl]-1h-indol-3-yl}methyl)amino]ethyl}amino)methyl]-4h-chromen-4-one
NC12CC3CC(CC(C3)C1)C2	308	(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-amine
OC(=O)c1cnn2c(O)c(Cc3ccccc3)c(Cl)nc12	30A	6-benzyl-5-chloro-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid
COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6CC6)cc(nc2c1C)c7scc(n7)C(C)C	30B	(2r,3ar,10z,11as,12ar,14ar)-n-(cyclopropylsulfonyl)-2-({7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1h)-carboxamide
CC[C@H]1CN(CC[C@H]1C(O)=O)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3	30E	(3r,4r)-1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-3-ethylpiperidine-4-carboxylic acid
NC(=C/[SeH])\C(O)=O	30F	(2z)-2-amino-3-selanylprop-2-enoic acid
O=C1CN2C(=NN1)COc3ccccc23	30G	3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1h)-one
C[C@@H](N(Cc1cccnc1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO	30H	n~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-n-hydroxy-n~2~-(pyridin-3-ylmethyl)-d-alaninamide
COc1ncc(cn1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N	30I	3-azanyl-5-(azepan-1-yl)-n-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide
C[C@@H]1CN(CCN1c2ccc(cn2)C#N)c3nnc(Cc4ccccc4)c5ccc(Cl)cc35	30J	6-[(2r)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
CCN1CCC(CC1)Nc2ccc3NC(=O)\C(c3c2)=C(c4[nH]c5ccc(OC)cc5n4)\c6ccccc6	30K	(3z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1h-benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2h-indol-2-one
OC(=O)COc1cc(F)ccc1C(=O)NCc2cccc(c2)[N+]([O-])=O	30L	{5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid
CC(=O)NCCCCn1c2CCNC(=O)c2c3ccccc13	30M	n-[4-(1-oxo-1,2,3,4-tetrahydro-5h-pyrido[4,3-b]indol-5-yl)butyl]acetamide
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCC[S](O)=O	30N	(3r,5s,9r)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3,5-diphosphaheptadecane-17-sulfinic acid 3,5-dioxide (non-preferred name)
C[C@@H](N(Cc1ccc(cc1)[N+]([O-])=O)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO	30O	n~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-n-hydroxy-n~2~-(4-nitrobenzyl)-d-alaninamide
C[C@@H](N(Cc1cccc(N)c1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO	30P	n~2~-(3-aminobenzyl)-n~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-n-hydroxy-d-alaninamide
CCC(=O)NCCSC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	30Q	s-[2-(propanoylamino)ethyl] (2s)-2-[(8s,9s,10r,13s,14s,17r)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3h-cyclopenta[a]phenanthren-17-yl]propanethioate (non-preferred name)
C[C@@H](N(Cc1ccc(CN)cc1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO	30R	n~2~-[4-(aminomethyl)benzyl]-n~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-n-hydroxy-d-alaninamide
Nc1nc(N)c2c(OCc3ccccc3[S](O)(=O)=O)cccc2n1	30S	2-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
O[C@H]1CC[C@@H](CC1)Nc2cc(cc(Nc3cc([nH]n3)c4ccccc4)n2)[S](=O)(=O)c5ccccc5	30T	trans-4-({6-[(5-phenyl-1h-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol
Nc1nc(N)c2c(OCc3ccc(cc3)[S](O)(=O)=O)cccc2n1	30U	4-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
N[C@@H](CS[Se]c1ccccc1C(N)=O)C(O)=O	30V	s-[(2-carbamoylphenyl)selanyl]-l-cysteine
CC(=O)NC1=Nc2ncc(C=O)nc2C(=O)N1	30W	n-(6-formyl-4-oxo-3,4-dihydropteridin-2-yl)acetamide
C[C@H](N(CC(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(C)C	30X	n~2~-[4-cyano-3-(trifluoromethyl)phenyl]-n,n-dimethyl-n~2~-(2,2,2-trifluoroethyl)-l-alaninamide
FC(F)(F)c1cccc(NC(=O)[C@@H](C#N)C(=S)Nc2ccccc2Cl)c1	30Y	(2r)-3-[(2-chlorophenyl)amino]-2-cyano-3-thioxo-n-[3-(trifluoromethyl)phenyl]propanamide
C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc2ccc(O)c(O)c2	30Z	4-[(2r,3s)-3-[(3,4-dihydroxyphenyl)methyl]-2-methylbutyl]benzene-1,2-diol
CC(=O)c1ccc(Oc2ccc(cc2)c3ccc(n3CC(=O)NC(N)=N)c4ccccc4Cl)cc1	310	n-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide
Cc1ccc(cc1F)c2cccc(n2)C(=O)N3CCCC(C)(C)C3	311	(3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone
COc1ccccc1c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(N)=[NH2+])[C@@H](CC([O-])=O)C([O-])=O	312	2-(5-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-2'-methoxy-6-oxido-1,1'-biphenyl-3-yl)succinate
C[SH](C)CC(O)=O	313	(dimethyl-lambda~4~-sulfanyl)acetic acid
CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]3C[C@H](CCN3)Cc4ccccc4	314	n'-[(1s,2r)-2-[(2r,4s)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-n,n-dipropylbenzene-1,3-dicarboxamide
C[S](=O)(=O)c1ccc([C@H]2NO[C@@H](N2)[C@@H](CC3CC3)[C@H](N)C(=O)N4CC[C@H](F)C4)c(F)c1	315	(2s,3s)-4-cyclopropyl-3-{(3r,5r)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3s)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine
CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]3NCCN(Cc4ccccc4)C3=O	316	n'-[(1s,2s)-2-[(2s)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-n,n-dipropylbenzene-1,3-dicarboxamide
C[S](=O)(=O)c1ccc(c(Cl)c1)c2noc(n2)[C@@H](CC3CC3)[C@H](N)C(F)=C4CCCC4	317	(2s,3s)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine
CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]3NCN(Cc4ccccc4)C3=O	318	n'-[(1s,2s)-2-[(4s)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-n,n-dipropylbenzene-1,3-dicarboxamide
Nc1cc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ccn1	319	n-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide
COc1cccc(CC(=N)NC(=O)c2ccccc2OC3CCNCC3)c1	31A	n-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1O)c2[nH]c3ncnc(N)c3n2)[C@@H](O)C(=O)NCCC(=O)NCCOC(=O)c4ccccc4	31B	benzoyl-oxydephosphocoenzyme a
CC(C)(C)c1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)C(O)=O	31D	4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid
SC=NCc1occc1	31E	(z)-[(furan-2-ylmethyl)imino]methanethiol
N[S](=O)(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2	31F	4-(4-oxidanylidene-3h-quinazolin-2-yl)benzenesulfonamide
Nc1nc(N)c2c(OCc3cccc(c3)[S](O)(=O)=O)cccc2n1	31G	3-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
CSCC[C@H](NC=O)C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23	31H	3'-deoxy-3'-[(n-formyl-l-methionyl)amino]adenosine 5'-(dihydrogen phosphate)
COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3C(C)C)c1OC	31I	(2e)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1s)-1-(propan-2-yl)phthalazin-2(1h)-yl]prop-2-en-1-one
COCCOCCC1=C(C)c2cc(OC)c(O)c(C)c2OC1=O	31J	7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2h-chromen-2-one
COc1cc(cc(C)c1O)c2ccc3N(C)CCOc3c2	31K	2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2h-1,4-benzoxazin-7-yl)phenol
COc1cc(cc(C)c1O)c2ccc(cc2)N3CCOCC3	31L	3-methoxy-5-methyl-4'-(morpholin-4-yl)biphenyl-4-ol
CSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(O)=O)n3cnc4c(N)ncnc34	31M	3'-deoxy-3'-[(l-methionyl-l-phenylalanyl)amino]adenosine 5'-(dihydrogen phosphate)
COc1ccc2ncc(F)c(C[C@H](O)C34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1	31N	6-[({(1r,4s)-1-[(1s)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]oct-4-yl}amino)methyl]-2h-pyrido[3,2-b][1,4]oxazin-3(4h)-one
COC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14	31O	methyl (2r)-2-[(4s)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CC[C@H]([C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14)C(=O)OC	31P	methyl (2r)-2-[(4s)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
N[C@@H](CS[Hg]c1ccc(cc1)C(O)=O)C(O)=O	31Q	(4-carboxyphenyl)(l-cysteinato-kappas~3~)mercury
OC(=O)CCc1cc2c(OC(=O)C=C2c3ccccc3)cc1O	31R	3-(7-hydroxy-2-oxo-4-phenyl-2h-chromen-6-yl)propanoic acid
OC(=O)\C=C(\CCc1ccc(Cl)cc1)c2ccc(cc2)c3ccccc3	31S	(2z)-3-(biphenyl-4-yl)-5-(4-chlorophenyl)pent-2-enoic acid
OC1=CC(=NNC1=O)CCc2cc3c(OC(=O)C=C3c4ccccc4)cc2O	31T	4-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2h-chromen-6-yl)ethyl]pyridazin-3(2h)-one
CC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N	31U	d-leucyl-n-(4-carbamimidoylbenzyl)-l-prolinamide
COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)Nc4cc(nn4c5ccccc5)C6CC6)nn3	31V	n-(3-cyclopropyl-1-phenyl-1h-pyrazol-5-yl)-2-{4-[3-methoxy-4-(4-methyl-1h-imidazol-1-yl)phenyl]-1h-1,2,3-triazol-1-yl}acetamide
FC(F)(F)Oc1ccc(NC(=O)N(Cc2cccc(c2)c3sccn3)C4CC4)cc1	31W	1-cyclopropyl-1-[3-(1,3-thiazol-2-yl)benzyl]-3-[4-(trifluoromethoxy)phenyl]urea
OC(=O)c1cc2c(ccnc2c3cccc4ccccc34)n1Cc5noc(n5)c6ccccc6	31X	4-(naphthalen-1-yl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1h-pyrrolo[3,2-c]pyridine-2-carboxylic acid
C1CN(CCO1)c2ccc(Nc3ncnc4ccc(NCc5cccnc5)nc34)cc2	31Y	n~4~-[4-(morpholin-4-yl)phenyl]-n~6~-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine
CC1=CN([C@H]2CCCN(C2)Cc3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3F)C(=O)NC1=O	31Z	2-(3-chlorophenoxy)-3-fluoro-4-{[(3s)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)piperidin-1-yl]methyl}benzoic acid
Fc1ccc(CC(=O)NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc1	320	2-(4-fluorophenyl)-n-{[3-fluoro-4-(1h-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
CC(C)CCN1N=C(C(=C(C2=Nc3ccc(N[S](C)(=O)=O)cc3[S](=O)(=O)C2)C1=O)O)c4sccc4	321	n-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2h-1,4-benzothiazin-7-yl}methanesulfonamide
CCOc1cc(C[C@H]2SC(=S)N(CC(O)=O)C2=O)c(Br)c(Br)c1O	322	[(5r)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(C=O)cc4C([O-])=O)=[N+](C)C)c1	323	2-[3,6-bis(dimethylamino)xanthen-9-yl]-5-methanoyl-benzoate
CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(Cl)cc23	324	n-{3-[(5-chloro-1h-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide
CC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cccnc4	325	n-{2,4-difluoro-3-[(5-pyridin-3-yl-1h-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide
Cc1cc(ccc1n2nc(C)c(N=Nc3cc(ccc3C(O)=O)[S](O)(=O)=O)c2O)[S](O)(=O)=O	326	2-{(e)-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)-1h-pyrazol-4-yl]diazenyl}-4-sulfobenzoic acid
CCC[C@H]1COc2ccsc2C(=N)N1	327	(3s,5e)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2h)-imine
COc1ccnc(NC2CCN(CC2)C(=O)c3ccc(cc3)C#N)c1	328	4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile
C[C@H]1CN=C(N)c2sccc2O1	329	(2s)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
CCCCC#Cc1oc(cc1)C(=O)NNC(=S)NC	32A	2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-n-methylhydrazinecarbothioamide
CC[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3OC	32B	2-(3-chlorophenoxy)-3-methoxy-4-{(1r)-1-[(3s)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)piperidin-1-yl]propyl}benzoic acid
CC(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3F	32C	2-(3-chlorophenoxy)-3-fluoro-4-{(1r)-3-methyl-1-[(3s)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)piperidin-1-yl]butyl}benzoic acid
NC1=N[C@@](c2cccc(c2)c3cncnc3)(c4ccnc(c4)C(F)F)c5cccc(F)c15	32D	(1s)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-(3-pyrimidin-5-ylphenyl)-1h-isoindol-3-amine
CC(C)C[C@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3F	32E	2-(3-chlorophenoxy)-3-fluoro-4-{(1s)-3-methyl-1-[(3s)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)piperidin-1-yl]butyl}benzoic acid
OC(=O)COc1ccc(cc1)C2=Nc3ccccc3C(=O)N2	32F	2-[4-(4-oxidanylidene-3h-quinazolin-2-yl)phenoxy]ethanoic acid
Nc1ncnc2n(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)cnc12	32G	(3as,4s,6ar)-4-(5-{1-[4-(6-amino-9h-purin-9-yl)butyl]-1h-1,2,3-triazol-4-yl}pentyl)tetrahydro-1h-thieno[3,4-d]imidazol-2(3h)-one
OC1=C(C#N)C(=O)Nc2sc(Br)c(c3ccc(Br)cc3)c12	32H	2-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile
COc1ncc(c(OC)n1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N	32I	3-azanyl-5-(azepan-1-yl)-n-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
Oc1ccccc1c2ccc(cc2)c3c(Cl)sc4NC(=O)C(=C(O)c34)C#N	32J	2-chloro-4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile
COc1c(CN2CCC[C@@H](C2)N3C=C(C)C(=O)NC3=O)ccc(C(O)=O)c1Oc4cccc(Cl)c4	32K	2-(3-chlorophenoxy)-3-methoxy-4-{[(3s)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)piperidin-1-yl]methyl}benzoic acid
CCOC(=O)C[C@H](O)[C@@H](N)CC(C)C	32L	ethyl (3s,4s)-4-amino-3-hydroxy-6-methylheptanoate
CCCCCCCCOCCOCCOCCOCCOCCOCCO	32M	3,6,9,12,15,18-hexaoxahexacosan-1-ol
CC(=C\C=C\C=C(C)\C=C\C=C(CO)\C=C\C1=C(C)C[C@H](O)CC1(C)C)/C=C/C=C(C)/C=C/[C@H]2C(=C[C@@H](O)CC2(C)C)C	32N	(1s)-4-[(1e,3z,5e,7e,9e,11e,13e,15e,17e)-3-(hydroxymethyl)-7,12,16-trimethyl-18-[(1r,4s)-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol
OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O	32O	beta-l-ribofuranose
C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(O[S](=O)(=O)Cc2ccccc2)c1)c3ccc(F)cc3	32P	3-{2-[(5-aminopentyl)amino]-2-oxoethoxy}-5-({[1-(4-fluorophenyl)ethyl]amino}carbonyl)phenyl phenylmethanesulfonate
NCc1ccc(C[C@H](C[P](O)(=O)[C@@H](N)CCc2ccccc2)C(O)=O)cc1	32Q	(2s)-2-[4-(aminomethyl)benzyl]-3-[(r)-[(1r)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid
NCc1ccc(C[C@@H](C[P](O)(=O)[C@@H](N)CCc2ccccc2)C(O)=O)cc1	32R	(2r)-2-[4-(aminomethyl)benzyl]-3-[(r)-[(1r)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid
N[C@@H](Cc1c[nH]c2cc[se]c12)C(O)=O	32S	6-seleno-tryptophan
N[C@@H](Cc1c[nH]c2ccsc12)C(O)=O	32T	(s)-2-amino-3-(4h-thieno[3,2-b]-pyrrol-6-yl)-propionic acid
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=[NH2+]	32U	d-phenylalanyl-n-{4-[amino(iminio)methyl]benzyl}-l-prolinamide
CCN1C(=O)c2scc(C#C)c2N=C1NC3CCCC3	32V	2-(cyclopentylamino)-3-ethyl-7-ethynylthieno[3,2-d]pyrimidin-4(3h)-one
COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1	32W	n-(2-methoxyethyl)-4-[(6-pyridin-4-ylquinazolin-2-yl)amino]benzamide
Nc1cccc2C(=O)N=CCc12	32X	5-aminoisoquinolin-1(4h)-one
Nc1ccc2OC(=O)C=Cc2c1I	32Y	6-amino-5-iodo-2h-chromen-2-one
O=C1NCCc2c(OCCCCN3CCCCC3)cccc12	32Z	5-[4-(piperidin-1-yl)butoxy]-3,4-dihydroisoquinolin-1(2h)-one
COc1ccccc1c2cc3n(CCCO)c4ccc(O)cc4c3c5C(=O)NC(=O)c25	330	9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo[3,4-c]carbazole-1,3(2h,6h)-dione
CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)C(=O)Nc2ccc(F)cc2F	331	(2s)-2-(4-[2-(3-[2,4-difluorophenyl]-1-heptylureido)ethyl]phenoxy)-2-methylbutyric acid
NC1=N[C@H](COc2ccc3CCNCc3c2)COc4ccsc14	332	(3r)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
C1Oc2ccc(Oc3ccnc(Oc4ccc(cc4)n5ccnc5)n3)cc2O1	333	4-(1,3-benzodioxol-5-yloxy)-2-[4-(1h-imidazol-1-yl)phenoxy]pyrimidine
Cc1cc(Br)c([O-])c(c1)c2[nH]c3ccc(cc3n2)C(N)=[NH2+]	334	2-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-6-bromo-4-methylbenzenolate
O[P](O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)(n3nnc4ccccc34)c5ccccc5)cc1	335	[4-(2-(1h-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl)phenyl](difluoro)methylphosphonic acid
NC(=O)N1CCC(CC1)CC(=O)N2CCC(CC2)[C@H]3c4ncc(Br)cc4CCc5cc(Cl)cc(Br)c35	336	4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5h-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide
COc1c(NC(=O)c2ccc(C)c(c2)n3cc(nn3)C(=O)NCc4ccccc4)cc(cc1N[S](C)(=O)=O)C(C)(C)C	337	n-benzyl-1-[5-({5-tert-butyl-2-methoxy-3-[(methylsulfonyl)amino]phenyl}carbamoyl)-2-methylphenyl]-1h-1,2,3-triazole-4-carboxamide
Oc1ccc2nc(oc2c1)c3cccc4c(O)cccc34	338	2-(5-hydroxy-naphthalen-1-yl)-1,3-benzooxazol-6-ol
CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(N)N)C(=O)c2sccn2	339	(s)-2-(3-((r)-1-(4-bromophenyl)ethyl)ureido)-n-((s)-1-((s)-5-guanidino-1-oxo-1-(thiazol-2-yl)pentan-2-ylamino)-3-methyl-1-oxobutan-2-yl)-5-ureidopentanamide
Clc1cccc(c1)c2c[nH]nc2c3c[nH]c(c3)C(=O)NCc4ccccc4	33A	n-benzyl-4-[4-(3-chlorophenyl)-1h-pyrazol-3-yl]-1h-pyrrole-2-carboxamide
O[S](=O)(=O)c1cc(ccc1NC(=O)CCl)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O	33B	3,3'-(e)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}
O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[C@@H]5[C@@H]6CC[C@@H](C6)[C@@H]5C4=O	33C	4-[(3ar,4r,7s,7as)-1,3-dioxooctahydro-2h-4,7-methanoisoindol-2-yl]-n-(quinolin-8-yl)benzamide
CC(C)(C)CCO	33D	3,3-dimethylbutan-1-ol
NC(=O)c1ccc(I)c(c1)[N+]([O-])=O	33E	4-iodo-3-nitrobenzamide
CC[C@H](C)NC(=O)c1ccc(nn1)N2CCN([C@H](C2)C(=O)NCc3ccc(OC(F)(F)F)cc3)[S](=O)(=O)c4ccc(OC(F)(F)F)cc4	33F	n-[(2s)-butan-2-yl]-6-[(3r)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide
Cc1[nH]nc2OC(=C(C#N)[C@](C3CCC3)(c4cc(cc(c4)c5cccc(F)c5)C#N)c12)N	33G	(4s)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
C[C@@H](O)C[C@H]1OC[C@@H](C2CCCCC2)N(C1=O)c3cc(sc3C(O)=O)C#CC(C)(C)C	33H	3-{(2r,5r)-5-cyclohexyl-2-[(2r)-2-hydroxypropyl]-3-oxomorpholin-4-yl}-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2-carboxylic acid
CC1(N)CCN(CC1)C2=Nc3[nH]nc(c4cccc(Cl)c4)c3C(=O)N2	33I	6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
OC(=O)c1sc(cc1N2[C@H](CCC2=O)C3CCCCC3)c4ccccc4	33J	3-[(2r)-2-cyclohexyl-5-oxopyrrolidin-1-yl]-5-phenylthiophene-2-carboxylic acid
OC(=O)CN(CC(=O)N[C@@H](Cc1[nH]cnc1)C(O)=O)Cc2ccccc2	33K	n-benzyl-n-(carboxymethyl)glycyl-l-histidine
NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2	33L	n-(2-aminoethyl)-nalpha-benzoyl-l-phenylalaninamide
CN(c1cnc2nc(N)nc(N)c2c1)c3cccc4ccccc34	33M	n~6~-methyl-n~6~-(naphthalen-1-yl)pyrido[2,3-d]pyrimidine-2,4,6-triamine
O=C(NCCC(c1ccccc1)c2ccccc2)c3cccnc3	33N	n-(3,3-diphenylpropyl)pyridine-3-carboxamide
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	33O	3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol
C[C@H](CNCc1c(O)c(C)ncc1CO[P](O)(O)=O)O[P](O)(O)=O	33P	{3-[(3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl)-amino]-2-methyl-propyl}-phosphonic acid
OC(=O)C(/Cc1ccccc1[N+]([O-])=O)=N/Nc2scc(n2)c3ccc(Cl)c(Cl)c3	33R	(2e)-2-{2-[(4p)-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
N[C@@H](Cc1cccc(I)c1)C(O)=O	33S	3-iodo-l-phenylalanine
C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc(cc2Cl)C(N)=O)c3ccc(F)cc3C(F)(F)F	33T	3-chloro-4-({(2r)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)benzamide
N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4ccc(cc4)C(N)=N	33U	beta-phenyl-d-phenylalanyl-n-(4-carbamimidoylbenzyl)-l-prolinamide
OC[C@H]1CN[C@@H](CS[C@@H]1[C@H]2C[C@@H]3CCSCN3N2)C(O)=O	33V	(3r,6r,7s)-7-[(2r,3ar)-hexahydropyrazolo[1,5-c][1,3]thiazin-2-yl]-6-(hydroxymethyl)-1,4-thiazepane-3-carboxylic acid
N[C@@H](Cc1sc(Br)cc1)C(O)=O	33W	3-(5-bromothiophen-2-yl)-l-alanine
CN[C@H](C)C(O)=O	33X	n-methyl-d-alanine
CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c(F)c4	33Y	1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)[P@@](O)(=O)C[C@H](C(O)=O)c3cccc(NC(N)=N)c3	33Z	(2s)-2-(3-{[amino(imino)methyl]amino}phenyl)-3-[(r)-[(1r)-1-({n-[(benzyloxy)carbonyl]-l-phenylalanyl}amino)-2-methylpropyl](hydroxy)phosphoryl]propanoic acid
COC1=CC(=O)c2n(C)c(C)c(COc3ccccc3)c2C1=O	340	5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione
OCc1cc(F)cc(F)c1	341	(3,5-difluorophenyl)methanol
C1C[C@@H](CN(C1)Cc2ccc3OCOc3c2)Oc4ccc(cc4)n5ccnc5	342	(3s)-1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1h-imidazol-1-yl)phenoxy]piperidine
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)[P@@](O)(=O)O[C@H](C(O)=O)c3cccc(NC(N)=N)c3	343	(2s)-(3-{[amino(imino)methyl]amino}phenyl){[(s)-[(1r)-1-({n-[(benzyloxy)carbonyl]-l-tyrosyl}amino)-2-methylpropyl](hydroxy)phosphoryl]oxy}acetic acid
NC1=Nc2cc3[nH]cnc3cc2C(=O)N1	344	6-amino-3,7-dihydro-imidazo[4,5-g]quinazolin-8-one
ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2	345	4-[4-(4-chloro-phenoxy)-benzenesulfonyl]-4-methyl-tetrahydro-pyran;compound with n-hydroxy-acetamide
CCOc1cc(O[C@@H]2CCOC2)c(F)c(c1)[C@@H](Nc3ccc(cc3)C(N)=N)C(O)=O	346	(r)-(4-carbamimidoyl-phenylamino)-[5-ethoxy-2-fluoro-3-[(r)-tetrahydro-furan-3-yloxy]-phenyl]-acetic acid
CC#CCNc1ccc(cc1)[S](=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO	347	tert-butyl 4-({[4-(but-2-yn-1-ylamino)phenyl]sulfonyl}methyl)-4-[(hydroxyamino)carbonyl]piperidine-1-carboxylate
COc1ccc(CN2[C@H](C(C)C)[C@H]3[C@@H]4CCCN4[C@H]([C@H]3C2=O)c5ccc(cc5)C(N)=N)cc1	348	4-[(1r,3as,4r,8as,8br)-1-isopropyl-2-(4-methoxybenzyl)-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
FC(F)(F)c1cnc(NC2=CC3=CC(=O)N=C3C=C2)nc1NCc4ccccc4[S](=O)(=O)N5CCCC5	349	5-{[4-{[2-(pyrrolidin-1-ylsulfonyl)benzyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,3-dihydro-2h-indol-2-one
Cc1ccc(N)cc1C	34A	3,4-dimethylaniline
Cc1nc(N)nc(N)c1C[C]2345[BH]678[BH]9%10%11[BH]%12%13%14[BH]69%15[BH]%12%16%17[BH]%13%18%19[BH]%10%14%20[BH]27%11[BH]3%18%20[CH]4%16%19[BH]58%15%17	34B	2,4-diamino-5-(1-o-carboranylmethyl)-6-methylpyrimidine
CCCOc1ccc(CC(O)=O)cc1Cl	34C	(3-chloro-4-propoxy-phenyl)-acetic acid
OC(=O)c1cc(O)cc(O)c1	34D	3,5-dihydroxybenzoate
CN[C@@H]([C@H](C)CN1CCN(CCOC)CC1)C(O)=O	34E	(3r)-4-[4-(2-methoxyethyl)piperazin-1-yl]-n-methyl-l-valine
ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C=O	34F	(1s)-1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl}phosphonic acid
CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1C[C@@H]4NCCc5cc(OC)c(OC)cc45	34G	emetine
O[C@H](Cc1ccc(O)cc1)C(O)=O	34H	(2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
O=C(CN1C(=O)CCc2ccccc12)Nc3scc(C#N)c3c4[nH]ncn4	34I	n-[4-cyano-3-(1h-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2h)-yl)acetamide
Nc1ccc(C[C@H](NNc2scc(n2)c3ccc(Cl)c(Cl)c3)C(O)=O)cc1[N+]([O-])=O	34J	(2s)-3-(4-amino-3-nitrophenyl)-2-{2-[(4p)-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazin-1-yl}propanoic acid
OC(=O)\C(Cc1ccccc1[N+]([O-])=O)=N\Nc2scc(n2)c3ccc(Br)cc3	34K	(2e)-2-{2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
O=C1Nc2ccc3ncsc3c2/C1=C/c4[nH]cnc4	34L	(8z)-8-(1h-imidazol-5-ylmethylidene)-6,8-dihydro-7h-[1,3]thiazolo[5,4-e]indol-7-one
COc1ccc(cc1)n2c(C)nnc2SCc3onc(n3)c4ccc(OC)cc4	34M	3-(4-methoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4h-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole
C[S](=O)(=O)c1ccc(cc1)[C@@H](CCNC(=O)c2ccc(cc2)C#N)c3ccc(F)cc3	34N	4-cyano-n-{(3s)-3-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]propyl}benzamide
COc1ccc(CSc2oc(nn2)c3ccc4OCOc4c3)cc1F	34O	2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole
NC(=N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)n1	34P	n-(carboxymethyl)-3-cyclohexyl-d-alanyl-n-({4-[(e)-amino(imino)methyl]-1,3-thiazol-2-yl}methyl)-l-prolinamide
N[C@H]1CN(C[C@H]1C(=O)N2CCCC2)C(=O)c3cnc4ccccc4n3	34Q	(3r,4r)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine
COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N3N=Cc4ccccc4[C@H]3c5ccccc5)c1OC	34R	(2e)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1r)-1-phenylphthalazin-2(1h)-yl]prop-2-en-1-one
COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3c5ccccc5)c1OC	34S	(2e)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1s)-1-phenylphthalazin-2(1h)-yl]prop-2-en-1-one
C[C@H]1CNc2c(C1)cccc2[SH](=O)=O	34T	(3r)-8-(dioxidosulfanyl)-3-methyl-1,2,3,4-tetrahydroquinoline
COCCOc1ccc2n(cnc2c1)c3ccc4cccc(N5CCC(N)CC5)c4n3	34U	1-{2-[5-(2-methoxyethoxy)-1h-benzimidazol-1-yl]quinolin-8-yl}piperidin-4-amine
OC[C@]1(O)OC[C@H](O)[C@@H]1O	34V	beta-l-ribulofuranose
CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c3cc(Nc4ncc(c(NC5CCC5)n4)C(F)(F)F)ccc23	34W	n-{2-[(1s,4r)-6-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,2,3,4-tetrahydro-1,4-epiminonaphthalen-9-yl]-2-oxoethyl}acetamide
Nc1nc(cn1NC(=O)Nc2ccccc2F)c3ccccc3	34X	1-(2-amino-4-phenylimidazol-1-yl)-3-(2-fluorophenyl)urea
CC(C)c1onc(NC(=O)Nc2ccc(cc2C)c3cc([nH]n3)NC(=O)c4ccc(CN5CCN(C)CC5)cc4)c1	34Y	4-[(4-methylpiperazin-1-yl)methyl]-n-{3-[3-methyl-4-({[5-(propan-2-yl)-1,2-oxazol-3-yl]carbamoyl}amino)phenyl]-1h-pyrazol-5-yl}benzamide
OC(=O)c1ccc(Cl)c(Cl)c1	34Z	3,4-dichlorobenzoate
NCc1ccc(cc1)c2cnc3[nH]cc(c4cccc(NC(=O)Nc5ccccc5Oc6ccccc6)c4)c3c2	351	1-(3-{5-[4-(aminomethyl)phenyl]-1h-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea
C[C@H](NC1=NC(=O)[C@@](C)(S1)C(C)(C)O)c2ccc(F)cc2	352	(5s)-2-{[(1s)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydroxy-1-methylethyl)-5-methyl-1,3-thiazol-4(5h)-one
CCOC1=C(C(=O)Nc2ccc(Oc3ccnc(N)c3Cl)c(F)c2)C(=O)N(C=C1)c4ccc(F)cc4	353	n-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
Nc1nc(O)c2cc(ccc2n1)[S](O)(O)Nc3ccc(cc3)[C@H](O)N[C@@H](CCC(O)=O)C(O)=O	354	n-[(s)-(4-{[(2-amino-4-hydroxyquinazolin-6-yl)(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl)(hydroxy)methyl]-l-glutamic acid
CC1=CC=CC2=NC(=CC(=O)N12)CN3C(=O)N(C[C@@H]4CC[C@H](CC4)C(=O)NCc5ccccc5)C(=O)c6ccccc36	355	trans-n-benzyl-4-({1-[(6-methyl-4-oxo-4h-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydroquinazolin-3(2h)-yl}methyl)cyclohexanecarboxamide
CC#CCn1c(nc2N(C)C(=O)N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N5CCC[C@@H](N)C5	356	8-[(3r)-3-aminopiperidin-1-yl]-7-but-2-yn-1-yl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1h-purine-2,6-d ione
CCC1=C(C)NC(=O)C(=C1Cc2cccc(C)c2)N(C)CCOC	357	5-ethyl-3-[(2-methoxyethyl)methylamino]-6-methyl-4-(3-methylbenzyl)pyridin-2(1h)-one
Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)CCc23)c4c(Cl)cccc4Cl)C5CCNCC5	358	1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperidin-4-yl-3,4-dihydroquinolin-2(1h)-one
CC[S](=O)(=O)N[C@H](Cc1c[nH]c2ccc(OCc3cccc(c3)C(O)=O)cc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc4ccc(cc4)C(N)=N	359	3-[[3-[(2r)-3-[[(2s)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxo-pentan-2-yl]amino]-2-(ethylsulfonylamino)-3-oxo-propyl]-1h-indol-5-yl]oxymethyl]benzoic acid
C[C@@H]1CCc2cccc(C[C@@](C)(N)C(=O)OCc3cc(CC1)nc(c3)N(C)[S](C)(=O)=O)c2	35A	n-[(5r,14r)-5-amino-5,14-dimethyl-4-oxo-3-oxa-18-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,17,19-hexaen-19-yl]-n-methylmethanesulfonamide
CNC(=O)N(C1CCCCC1)c2cccc(c2)c3sc(C(O)=O)c(OCC(O)=O)c3Br	35B	4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(methylcarbamoyl)amino]phenyl}thiophene-2-carboxylic acid
Oc1cc(Cl)cc(Cl)c1O	35C	3,5-dichlorobenzene-1,2-diol
CC(=O)N1CCC(CC1)c2nc3ccccc3nc2OC4CN(C4)c5ccc6ccccc6n5	35D	1-[4-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}quinoxalin-2-yl)piperidin-1-yl]ethanone
OCC1CCN(CC1)c2nccnc2OC3CN(C3)c4ccc5ccccc5n4	35E	[1-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}pyrazin-2-yl)piperidin-4-yl]methanol
O=C(Nc1cccc(c1)c2n[nH]c3ccc(cc23)c4n[nH]cn4)c5occc5	35F	n-{3-[5-(1h-1,2,4-triazol-3-yl)-1h-indazol-3-yl]phenyl}furan-2-carboxamide
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O	35G	guanosine-3',5'-monophosphate
CN(Cc1ccc(cc1)[C@H](O)CO)C(=O)c2ccc(cc2)[S](=O)(=O)Nc3ccccc3	35H	n-{4-[(1s)-1,2-dihydroxyethyl]benzyl}-n-methyl-4-(phenylsulfamoyl)benzamide
COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N3N=Cc4ccccc4[C@@H]3CCC(F)(F)F)c1OC	35I	(2e)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1s)-1-(3,3,3-trifluoropropyl)phthalazin-2(1h)-yl ]prop-2-en-1-one
S=CNCc1cccnc1	35J	n-(pyridin-3-ylmethyl)thioformamide
N[C@@H](CCc1ccc2NC(=O)C(=O)Nc2c1)C(O)=O	35K	(2s)-2-amino-4-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)butanoic acid
S.[Fe]S[Fe]S[Fe]S[Fe]	35L	iron/sulfur cluster
OC(=O)c1ccnc(c1)c2cc(NC(=O)c3ccc(O)cc3)ccc2O	35M	2-[5-[(4-hydroxyphenyl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid
c1ccn(c1)[Cu](n2cccc2)(n3cccc3)n4cccc4	35N	copper(ii) tetrapyrrole 
COc1ccc(NC(=O)[C@@H](C)NC2=NC(=O)c3cnn(C4CCCC4)c3N2)cc1	35O	n~2~-(1-cyclopentyl-4-oxo-4,7-dihydro-1h-pyrazolo[3,4-d]pyrimidin-6-yl)-n-(4-methoxyphenyl)-d-alaninamide
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)COc2ccccc2)C=O	35P	(2r,4s)-5,5-dimethyl-2-{(1r)-2-oxo-1-[(phenoxyacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid
CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cccc(CN5CCOCC5)c4	35Q	n-(4-(4-methylpiperazin-1-yl)-3'-(morpholinomethyl)-[1,1'-biphenyl]-3-yl)-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide
O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4ccc(CN5CCOCC5)cc4n3	35R	1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1h-benzimidazol-2-yl]-1h-pyrazol-4-yl}urea
CC[C@H](N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3)c4cccc(n4)C5CC5	35S	{(3r,5r,6s)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1s)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
C[C@@]1(C[C@@H]([C@H](N([C@H](C[S](=O)(=O)N2CCCC2)C3CC3)C1=O)c4ccc(Cl)cc4)c5cccc(Cl)c5)CC(O)=O	35T	{(3r,5r,6s)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1s)-1-cyclopropyl-2-(pyrrolidin-1-ylsulfonyl)ethyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
COc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)ccc1OCCS	35V	4-[(1r)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol
C(n1cc(cn1)c2c[nH]c3ncc(nc23)c4ccncc4)c5ccccc5	35W	7-(1-benzyl-1h-pyrazol-4-yl)-2-(pyridin-4-yl)-5h-pyrrolo[2,3-b]pyrazine
CCCn1cc(cn1)c2c[nH]c3ncc(nc23)c4ccncc4	35X	7-(1-propyl-1h-pyrazol-4-yl)-2-(pyridin-4-yl)-5h-pyrrolo[2,3-b]pyrazine
N[C@@H](CNC(=O)c1[nH]nnn1)C(O)=O	35Y	3-[(1h-tetrazol-5-ylcarbonyl)amino]-l-alanine
COc1cccc(c1)c2nccc(n2)c3[nH]c4c(c3)C(=O)NCC45CCN(CC5)C(=O)C=C	35Z	2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoyl-spiro[5,6-dihydro-1~{h}-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
N[C@H]1Cn2c(C[C@@H]1c3cc(F)c(F)cc3F)nc4cnccc24	361	(7r,8r)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine
[nH]1cc(cn1)c2cnc3[nH]cc(c4cccnc4)c3n2	362	2-(1h-pyrazol-4-yl)-7-(pyridin-3-yl)-5h-pyrrolo[2,3-b]pyrazine
[nH]1cc(cn1)c2cnc3[nH]ccc3n2	363	2-(1h-pyrazol-4-yl)-5h-pyrrolo[2,3-b]pyrazine
OC(C[n+]1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O	364	3-biphenyl-3-yl-1-(2-hydroxy-2,2-diphosphonoethyl)pyridinium
NC[C@H]1O[B-]2(O[C@@H]3[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]3O2)n4cnc5c(N)ncnc45)c6c(OCCCO)cccc16	365	[(1s,5r,6r,7's,8r)-7'-(aminomethyl)-6-(6-aminopurin-9-yl)-2'-(3-oxidanylpropoxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate
NC(=N)c1ccc2cccc(NC(=O)c3cccc(c3)[S](=O)(=O)OCCCO)c2c1	367	3-hydroxypropyl 3-[({7-[amino(imino)methyl]-1-naphthyl}amino)carbonyl]benzenesulfonate
NC(=N)NC[C@H](OC(=O)c1cccnc1)c2ccc(cc2)B3OC[C@@H](CO)O3	368	(1r)-2-{[amino(imino)methyl]amino}-1-{4-[(4r)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl nicotinate
Cc1cc2cc(O)ccc2c(Oc3ccc(O)cc3)c1c4cccc(O)c4	369	5-(4-hydroxyphenoxy)-6-(3-hydroxyphenyl)-7-methylnaphthalen-2-ol
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(Cl)c4)ncnc23)C(O)=O	36A	(s)-2-amino-4-(((2s,3s,4r,5r)-5-(6-(3-chlorobenzylamino)-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methylthio)butanoic acid
OC(=O)c1nc2ccc(cc2nc1NCc3ccc(F)cc3)C(F)(F)F	36C	3-[(4-fluorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
CCC[C@H](NC(=O)[C@H](O)[C@@H](N)Cc1sccc1)C(O)=O	36D	n-[(2r,3s)-3-amino-2-hydroxy-4-(thiophen-2-yl)butanoyl]-l-norvaline
FC(F)(F)c1[nH]c2ccccc2n1	36E	2-(trifluoromethyl)-1h-benzimidazole
Cc1ccc2OC(=O)N(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)c2c1	36F	5-methyl-3-[4-(4-{5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentyl}-1h-1,2,3-triazol-1-yl)butyl]-1,3-benzoxazol-2(3h)-one
COc1ccccc1NC(=O)N2CCCc3ccccc23	36G	n-(2-methoxyphenyl)-3,4-dihydro-2h-quinoline-1-carboxamide
CC(C)n1cc(cn1)c2nc(Nc3ccc(N4CCC(CC4)N(C)CCO)c(F)c3)ncc2C	36H	2-((1-(2-fluoro-4-((4-(1-isopropyl-1h-pyrazol-4-yl)-5-methylpyrimidin-2-yl)amino)phenyl)piperidin-4-yl)(methyl)amino)ethan-1-ol
C1CN(CCO1)c2nc(nc3ccsc23)c4ccccc4	36I	4-(2-phenylthieno[3,2-d]pyrimidin-4-yl)morpholine
C[C@H]1CCC[C@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1	36J	(3s,7r,11e)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1h-2-benzoxacyclotetradecin-1-one
CCn1c(NC(=O)Nc2ccccc2OC)nc3ccccc13	36K	1-(1-ethylbenzimidazol-2-yl)-3-(2-methoxyphenyl)urea
CO[C@H]([C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2\C=C\[C@@H](C)[C@H]3C[C@@H](C\C=C\C(=O)O1)CC(=O)O3)\C(C)=C\C=C\C(C)=C\c4coc(C)n4	36L	(1r,2r,3e,5r,7r,8s,10s,13e,16r)-8-hydroxy-10-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0~5,7~]icosa-3,13-diene-12,18-dione
CCCOC(=O)c1ccc(O)cc1	36M	propyl 4-hydroxybenzoate
[nH]1ccc2nccnc12	36N	5h-pyrrolo[2,3-b]pyrazine
C1CCC(CC1)Nc2ncnc3[nH]cnc23	36O	n-cyclohexyl-9h-purin-6-amine
O=C(N1CCc2ccccc12)c3csc(n3)c4cscc4	36P	2,3-dihydroindol-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
OC[C@H](Cc1ccccc1)Nc2ncnc3[nH]cnc23	36Q	(2s)-3-phenyl-2-(9h-purin-6-ylamino)propan-1-ol
Nc1oc2ccc(Cl)cc2n1	36R	5-chloro-1,3-benzoxazol-2-amine
CNCCN1CCC(CC1)c2ccc3[nH]c(c(Cl)c3c2)c4ccccc4OC	36S	2-{4-[3-chloro-2-(2-methoxyphenyl)-1h-indol-5-yl]piperidin-1-yl}-n-methylethanamine
OC1=C(Sc2ccccc2Cl)C(=O)C[C@H](C1)c3c(Cl)cccc3Cl	36U	(5s)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
[O-][N+](=O)c1ccccc1S[C@H]2C(=O)C[C@@H](CC2=O)c3ccccc3	36V	trans-2-[(2-nitrophenyl)sulfanyl]-5-phenylcyclohexane-1,3-dione
CN1C2=C(CCC2)C(=N)C3=C1CCC3	36X	4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1h)-imine
Brc1ccc(cc1)c2c[nH]cn2	36Y	4-(4-bromophenyl)-1h-imidazole
COC(=O)c1cc(N)cc(c1)c2c(C)onc2C	36Z	methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
Cc1[nH]nc(C)c1Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5	370	4-[(2-{5-[(3,5-dimethyl-1h-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl}-1-benzothiophen-3-yl)oxy]piperidine
Cc1cc(N2CCC[S]2(=O)=O)c3OC(=C(O)C(=O)c3c1)c4ccc(O)c(O)c4	371	2-(3,4-dihydroxyphenyl)-8-(1,1-dioxidoisothiazolidin-2-yl)-3-hydroxy-6-methyl-4h-chromen-4-one
CN1C(=O)[C@H](CC#N)c2cc(NC(C)=O)ccc12	372	n-[(3r)-3-(cyanomethyl)-1-methyl-2-oxo-2,3-dihydro-1h-indol-5-yl]acetamide
NCC1CCN(CC1)Cc2ccc3[nH]c(cc3c2)C4=Cc5ccccc5NC4=O	373	3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1h-indol-2-yl)quinolin-2(1h)-one
COc1ccc(c(F)c1)C(=O)N2C[C@@H](C)N([C@H](C)C2)C(=O)c3ccc(OC)cc3F	374	(2-fluoranyl-4-methoxy-phenyl)-[(3~{r},5~{r})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone
OC[C@H]1O[C@@H](NC(=O)C(=O)Nc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O	376	n-[(naphthalen-1-ylamino)(oxo)acetyl]-beta-d-glucopyranosylamine
C[C@@]12CC3C[C@@](C)(C1)CC(N)(C3)C2	377	memantine
COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(CC=C)cc1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc2ccc(cc2)c3sccc3)C(C)(C)C	378	methyl ~{n}-[(2~{s})-3,3-dimethyl-1-[2-[(4~{r})-5-[[(2~{s})-3-methyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-[(4-prop-2-enylphenyl)methyl]pentyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate
N[C@@H](CCc1cccnc1)[P](O)(=O)C[C@@H](Cc2ccccc2)C(O)=O	379	3-{[(r)-1-amino-3-(pyridin-3-yl)propyl](hydroxy)phosphoryl}-(s)-2-benzylpropanoic acid
ONC(=O)N1C[C@H]2O[C@@H](C1)[C@@H](O2)C(=O)NCc3ccc(cc3)c4ccccc4	37A	(1s,5s,7r)-n~7~-(biphenyl-4-ylmethyl)-n~3~-hydroxy-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide
N[C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](Cc2ccccc2)C(O)=O	37B	(2s)-3-[(s)-[(1r)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid
COC(=O)c1c(C)n[nH]c1c2occc2	37D	methyl 5-furan-2-yl-3-methyl-1h-pyrazole-4-carboxylate
N[C@@H](CNC1CCCCC1)[P](O)(O)=O	37E	[(1r)-1-amino-2-(cyclohexylamino)ethyl]phosphonic acid
CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cnc5ccccc5c4	37F	n-[2-(4-methylpiperazin-1-yl)-5-(quinolin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide
CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c([nH]cc4C(O)=O)c3)c5c(Cl)cccc5Cl	37G	6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1h-indole-3-carboxylic acid
N[C@@H](CC[C@H](CNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O	37H	(5s)-5-{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}-n~6~-carbamimidoyl-l-lysine
CNc1nccc(c1Cl)c2n[nH]c3nc(cnc23)N4CCC(C)(N)CC4	37I	4-[6-(4-amino-4-methylpiperidin-1-yl)-1h-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-n-methylpyridin-2-amine
FC(F)(F)Oc1ccccc1C(=O)Nc2scc(n2)C(=O)Nc3[nH]c4cc(ccc4n3)C(F)(F)F	37J	2-{[2-(trifluoromethoxy)benzoyl]amino}-n-[6-(trifluoromethyl)-1h-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide
COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]([C@H]3CCCC=C3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCCN6CCOCC6)c5)cc1OC	37K	(1r)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2s)-1-[(2s)-2-[(1s)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC=C)c3cc(OC)c(OC)c(OC)c3)c4cccc(OCC(O)=O)c4)cc1OC	37L	(3-{(1r)-3-(3,4-dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid
COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]([C@H]3CCCC=C3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(=O)NCc6c(O)ccc7c6OC8=CC(=O)C=CC8=C7c9ccccc9C(O)=O)c5)cc1OC	37M	2-(5-{[({3-[(1r)-1-[({(2s)-1-[(2s)-2-[(1s)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetyl)amino]methyl}-6-hydroxy-3-oxo-3h-xanthen-9-yl)benzoic acid
Cc1onc(C)c1c2cc(N[S](=O)(=O)c3ccccc3)cc(c2)C(O)=O	37N	3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoic acid
CCC(=O)Nc1ccc(CN2C(=O)N(Cc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc23)c6cc(OC)cc(OC)c6)cc1	37O	n-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2h)-yl]methyl}phenyl)propanamide
Nc1ncnc2n(cnc12)[C@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCCCC4=CC5=Nc6ccc(O)cc6OC5=CC4=O)[C@@H](O)[C@H]3O	37P	5'-o-{[5-(7-hydroxy-3-oxo-3h-phenoxazin-2-yl)pentanoyl]sulfamoyl}adenosine
C=CC(=O)Nc1ccc2ncn(c3cncc(Nc4ccccc4)n3)c2c1	37Q	n-{1-[6-(phenylamino)pyrazin-2-yl]-1h-benzimidazol-6-yl}prop-2-enamide
NC(=O)CCCCc1cc2Nc3ccc(O)cc3Oc2cc1O	37R	5-(3,7-dihydroxy-10h-phenoxazin-2-yl)pentanamide
Cn1cnc2N(C)C(=O)NC(=O)c12	37T	theobromine
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cccc(F)c3	37U	d-phenylalanyl-n-(3-fluorobenzyl)-l-prolinamide
OC(=O)COc1cc(F)ccc1C(=O)NCc2sc3ccccc3n2	37V	{2-[(1,3-benzothiazol-2-ylmethyl)carbamoyl]-5-fluorophenoxy}acetic acid
Cc1sc(NC(=O)CCCC(O)=O)c(C(N)=O)c1c2ccc(C)c(C)c2	37W	5-{[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino}-5-oxopentanoic acid
CCCCCCC(CCCCCC)(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O	37X	octyl glucose neopentyl glycol 
COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)C(=O)[C@H](C)CO)cc1	37Y	n-(morpholin-4-ylacetyl)-d-alanyl-n-[(2s,4r)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-o-methyl-l-tyrosinamide
NCCCCNCCCCN	37Z	sym-homospermidine
COc1ccc(cc1OC)[C@@H](Nc2ccc(cc2)C(N)=N)C(=O)NCc3ccccc3	380	(2r)-2-({4-[amino(imino)methyl]phenyl}amino)-n-benzyl-2-(3,4-dimethoxyphenyl)acetamide
NCCC[P](O)(=O)CC1CCCCC1	381	(s)-(3-aminopropyl)(cyclohexylmethyl)phosphinic acid
FC(F)(CNc1nccc2oc(Cc3ccccc3n4cncn4)nc12)[C@H]5CCCCN5	382	(r)-2-(2-(1h-1,2,4-triazol-1-yl)benzyl)-n-(2,2-difluoro-2-(piperidin-2-yl)ethyl)oxazolo[4,5-c]pyridin-4-amine
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@H]2[C@H](O)[C@]3(O)CO[C@@H]([C@@H]3O)N2O)C(O)=O	383	[2-amino-3-(4-hydroxy-phenyl)-propionylamino]-(2,4,5,8-tetrahydroxy-7-oxa-2-aza-bicyclo[3.2.1]oct-3-yl)-acetic acid
COCCO[C@H]1CN(CCOC)C(=O)[C@@H]2CCC[C@H]1N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3	384	(1s,5s,6r)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)[S](=O)(=O)c5ccc6OCOc6c5	385	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(1s,2r)-3-[(1,3-benzodioxol-5-ylsulfonyl)(isobutyl)amino]-2-hydroxy-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzyl}propyl]carbamate
FC(F)(F)Oc1ccccc1C(=O)Nc2scc(n2)C(=O)Nc3[nH]c4cc5OC(F)(F)Oc5cc4n3	386	n-(2,2-difluoro-5h-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-{[2-(trifluoromethoxy)benzoyl]amino}-1,3-thiazole-4-carboxamide
Oc1cccc(NC(=O)NCCCNCc2cc(Cl)cc(Cl)c2)c1	387	1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphenyl)urea
OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(Br)cc2F	388	(2-{[(4-bromo-2-fluorobenzyl)amino]carbonyl}-5-chlorophenoxy)acetic acid
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCC(c2ccccc2)c3ccccc3	389	l-alanyl-l-valyl-n-(2,2-diphenylethyl)-l-prolinamide
Cc1c(CO)c(C)c(CO)c(C)c1CO	38A	(2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol
COc1ccccc1c2noc3N=C(C)NC(=O)c23	38B	3-(2-methoxyphenyl)-6-methyl[1,2]oxazolo[5,4-d]pyrimidin-4(5h)-one
COc1ccc(CNc2nc3cc(ccc3nc2C(O)=O)C(F)(F)F)cc1	38C	3-[(4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
Oc1ccc(cc1O)C(=O)N\N=C\c2ccc(Cl)cc2Cl	38D	n'-[(e)-(2,4-dichlorophenyl)methylidene]-3,4-dihydroxybenzohydrazide
CN1C(=NC(=C/c2cc(F)c(O)c(F)c2)\C1=O)C	38E	(5z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2,3-dimethyl-3,5-dihydro-4h-imidazol-4-one
Cc1ccc(OC[C@@H](O)CNC2Cc3ccccc3C2)cc1C	38F	(2s)-1-(2,3-dihydro-1h-inden-2-ylamino)-3-(3,4-dimethylphenoxy)propan-2-ol
COc1cc(ccc1O)c2ccc3ncc(n3n2)c4cccc(c4)[C@@H](O)NCCN(C)C	38G	4-(3-{3-[(r)-{[2-(dimethylamino)ethyl]amino}(hydroxy)methyl]phenyl}imidazo[1,2-b]pyridazin-6-yl)-2-methoxyphenol
OC(=O)c1nc(sc1CCCOc2ccc(cc2)n3ncc4cncnc34)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c6C5	38H	2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1h)-yl]-5-{3-[4-(1h-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid
N[C@](CCCC[B-](O)(O)O)(C1C[C@H]2CC[C@@H](C1)N2Cc3ccc(Cl)c(Cl)c3)C(O)=O	38I	{(5r)-5-amino-5-carboxy-5-[(3-endo)-8-(3,4-dichlorobenzyl)-8-azabicyclo[3.2.1]oct-3-yl]pentyl}(trihydroxy)borate(1-)
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1O	38J	alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-beta-d-glucopyranose
COc1ncc(c(OC)n1)c2ccc3c(Nc4cccc(c4)C(O)=O)c(cnc3c2)[S](N)(=O)=O	38K	3-{[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino}benzoic acid
Oc1cccc(O)c1[N+]([O-])=O	38L	2-nitrobenzene-1,3-diol
CCCC[C@H](SC1=Nc2ccccc2C(=O)N1c3cccc(Cl)c3)C(=O)N4CCC[C@]5(CCCNC5)C4	38M	3-(3-chlorophenyl)-2-({(1s)-1-[(6s)-2,8-diazaspiro[5.5]undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3h)-one
COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)C(=O)[C@H](C)CO)cc1	38N	n-(morpholin-4-ylacetyl)-l-alanyl-n-[(2s,4r)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-o-methyl-l-tyrosinamide
CN1CCN(CC1)c2ccc3[nH]c(nc3c2)C4=C(N)c5c(F)cccc5NC4=O	38O	4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1h-benzimidazol-2-yl]quinolin-2(1h)-one
CCCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)NC4CC4)c2c1C	38P	4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-n-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
COc1ncc(c(OC)n1)c2ccc3c(Nc4cccc(c4)C(O)=O)c(cnc3c2)C(N)=O	38Q	3-{[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino}benzoic acid
N#CCc1ccc(Nc2nccc(Nc3[nH]nc(c3)C4CCCC4)n2)cc1	38R	[4-({4-[(3-cyclopentyl-1h-pyrazol-5-yl)amino]pyrimidin-2-yl}amino)phenyl]acetonitrile
CC1=CN([C@H]2CC[C@@H](CO)O2)C(=O)NC1=O	38S	1-[(2r,5s)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methylpyrimidine-2,4(1h,3h)-dione
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O	38T	5-methyluridine
CC1=C(Cc2ccccc12)C(O)=O	38U	3-methyl-1h-indene-2-carboxylic acid
NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)c2N1	38V	[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3-[[(2r,3s,4r,5r)-5-(2-azanyl-6-oxidanylidene-3h-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid
CC(C)(C)Nc1oc(nn1)c2ccc3[nH]cc(c4nccc(n4)C5CC5)c3c2	38W	n-tert-butyl-5-[3-(4-cyclopropylpyrimidin-2-yl)-1h-indol-5-yl]-1,3,4-oxadiazol-2-amine
C[C@H](CO)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)C4=C(C)c5ccccc5C4	38X	n-[(3-methyl-1h-inden-2-yl)carbonyl]-d-alanyl-n-[(2s,4r)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-l-tryptophanamide
CCOc1ccc(Br)c(c1)[C@@H](CN)OB2O[C@@H]3[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]3O2)n4cnc5c(N)ncnc45	38Y	3-(aminomethyl)-4-bromo-7-ethoxybenzo[c][1,2]oxaborol-1(3h)-ol-modified adenosine
O=C(CN1CC[C@H](C1)C(=O)Nc2ccc3n[nH]c(c4ccncc4)c3c2)N5CCN(CC5)c6ccc(cc6)c7ncccn7	38Z	(3r)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-n-[3-(pyridin-4-yl)-2h-indazol-5-yl]pyrrolidine-3-carboxamide
Cc1cnc(Nc2ccc(F)cc2Cl)nc1c3c[nH]c(c3)C(=O)N[C@H](CO)c4cccc(Cl)c4	390	4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-n-[(1s)-1-(3-chlorophenyl)-2-hydroxyethyl]-1h-pyrrole-2-carboxamide
Cc1cc(Oc2ccc3OCOc3c2)nc(Oc4ccc(cc4)n5ccnc5)n1	391	4-(1,3-benzodioxol-5-yloxy)-2-[4-(1h-imidazol-1-yl)phenoxy]-6-methylpyrimidine
Oc1ccccc1NC(=O)NCCCNCc2cc(Cl)cc(Cl)c2	392	1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(2-hydroxyphenyl)urea
OC(=O)COc1cc(Cl)ccc1C(=O)NCc2cccc(c2)[N+]([O-])=O	393	(5-chloro-2-{[(3-nitrobenzyl)amino]carbonyl}phenoxy)acetic acid
CC1(C)CCC(C)(C)c2cc(ccc12)[C@@H](O)C(=O)Nc3ccc(cc3F)C(O)=O	394	r-3-fluoro-4-[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-naphtalen-2-yl)-acetylamino]-benzoic acid
CC1(C)CCC(C)(C)c2cc(ccc12)[C@H](O)C(=O)Nc3ccc(cc3F)C(O)=O	395	s-3-fluoro-4-[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-naphtalen-2-yl)-acetylamino]-benzoic acid
Cn1c2cc(c(O)cc2c3c1cc(c4ccccc4Cl)c5C(=O)NC(=O)c35)C(=O)NCCN6CCCC6	396	4-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-n-(2-pyrrolidin-1-ylethyl)pyrrolo[3,4-g]carbazole-8-carboxamide
Oc1ccc(cc1)c2oc3ccc(O)cc3c2	397	2-(4-hydroxy-phenyl)benzofuran-5-ol
CCCCN(CCCC)C(=O)c1nn(c(C)c1Cl)c2ccc(cc2C(=O)N3CCc4ccccc4C3)C(=O)N[S](=O)(=O)c5ccc6ccc(I)cc6c5	398	n,n-dibutyl-4-chloranyl-1-[2-(3,4-dihydro-1h-isoquinolin-2-ylcarbonyl)-4-[(7-iodanylnaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methyl-pyrazole-3-carboxamide
Cn1cnc2c(N)nc[n+](C)c12	39A	6-amino-3,9-dimethyl-9h-purin-3-ium
Cc1nc(N)nc(N)c1C[C+]234[B-]56[B]78[B+]9%10[C@@]2%11[B]9%12%13[B]7%10%14[B]58%15[B]36%16[B]4%11%12[B]%13%14%15%16	39B	(s)-2,4-diamino-5-((7,8-dicarbaundecaboran-7-yl)methyl)-6-methylpyrimidine
C[C@H](CO)C(=O)[C@@H](N)Cc1ccccc1	39C	(2s,4r)-2-amino-5-hydroxy-4-methyl-1-phenylpentan-3-one
NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3[nH]cc(n3)c4ccc(cc4)C(N)=O	39D	4-{2-[(1s)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1h-imidazol-4-yl}benzamide
Cc1nc(N)nc(N)c1C[C+]234[BH-]5[BH]267[BH]389[CH]4%10[BH2]%11[BH]%12%13%14[BH2-][BH+]56%12[BH]78%13[BH]9%10%11%14	39E	(r)-2,4-diamino-5-((7,8-dicarbaundecaboran-7-yl)methyl)-6-methylpyrimidine
NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5c(N)[nH]nc5c4	39F	trans-n-{(1s)-1-[4-(3-amino-2h-indazol-6-yl)-5-chloro-1h-imidazol-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexane-1-carboxamide
CCCc1n(ncc1C(=O)Nc2cc(ccc2C)[S](=O)(=O)N(C)C)c3ccccc3	39G	n-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1h-pyrazole-4-carboxamide
CN1N=C(CC(=O)Nc2ccc3oc4CCCCc4c3c2)c5ccccc5C1=O	39H	2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-n-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide
C1CC1c2cc([nH]n2)Nc3nc(NCc4ccccc4)nc5ccsc35	39I	~{n}4-(3-cyclopropyl-1~{h}-pyrazol-5-yl)-~{n}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine
CC[C@H](Cl)C(O)=O	39J	(2s)-2-chlorobutanoic acid
CC(C)CN(Cc1sc(cc1)c2ccc(cc2)[S](C)(=O)=O)[S](=O)(=O)Cc3ccccc3	39K	n-(2-methylpropyl)-n-({5-[4-(methylsulfonyl)phenyl]thiophen-2-yl}methyl)-1-phenylmethanesulfonamide
O[P](O)(=O)C(F)(Cc1cnc2ccccn12)[P](O)(O)=O	39L	[1-fluoro-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl]bis(phosphonic acid)
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	39N	beta-d-glucopyranosyl-(1->3)-beta-d-glucopyranosyl-(1->3)-beta-d-glucopyranose
CN1C(=O)N(C)c2cc(N)c(C)cc12	39O	5-amino-1,3,6-trimethyl-1,3-dihydro-2h-benzimidazol-2-one
CCCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)Nc4ccon4)c2c1C	39P	4-{[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]amino}-5-methyl-n-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)C(=O)[C@H](C)CO)cc1	39Q	n-(morpholin-4-ylacetyl)-d-alanyl-n-[(2s,4r)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-o-methyl-l-tyrosinamide
Nc1cccc(c1)c2[nH]c(nn2)c3ccccc3	39R	3-(5-phenyl-4h-1,2,4-triazol-3-yl)aniline
NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1	39S	n-[4-({[(6s)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-l-gamma-glutamyl-l-gamma-glutamyl-l-glutamic acid
CC1(C)CNC(=O)c2sc(N)nc2C1	39U	2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4h-[1,3]thiazolo[5,4-c]azepin-4-one
C[C@H](CO)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)C4=C(C)c5ccccc5C4	39V	n-[(3-methyl-1h-inden-2-yl)carbonyl]-d-alanyl-n-[(2s,4r)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-l-tryptophanamide
COc1ccc2c(O[C@H]3C[C@@H]4N(C3)C(=O)N[C@@]5(C[C@H]5\C=C/CCCCN(C)C4=O)C(=O)N[S](=O)(=O)C6(C)CC6)cc(nc2c1F)c7scc(n7)C(C)C	39W	(2s,3as,10z,11as,12ar)-2-({8-fluoro-7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-n-[(1-methylcyclopropyl)sulfonyl]-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,13,14-tetradecahydro-12ah-cyclopropa[m]pyrrolo[1,2-c][1,3,6]triazacyclotetradecine-12a-carboxamide
OC(=O)[C@@H](Cc1[nH]c2cc(F)ccc2n1)NC(=O)c3ccc4ccccc4c3	39X	3-(6-fluoro-1h-benzimidazol-2-yl)-n-(naphthalen-2-ylcarbonyl)-d-alanine
CC[C@H](C)C/C=C/C(O)=O	39Y	(2e,5s)-5-methylhept-2-enoic acid
C[C@@H](c1[nH]ccc1)C2=C3C=C(O)C=CC3=NC2=O	39Z	5-hydroxy-3-[(1r)-1-(1h-pyrrol-2-yl)ethyl]-2h-indol-2-one
C[C@H]1CCN[C@@H](C1)C(O)=O	3A0	(2s,4s)-4-methylpiperidine-2-carboxylic acid
C[C@H](C[P](O)(=O)[C@H](Cc1ccccc1)NC(=O)Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CO)C(O)=O	3A1	n~2~-{(2s)-3-[(r)-hydroxy{(1r)-2-phenyl-1-[(phenylacetyl)amino]ethyl}phosphoryl]-2-methylpropanoyl}-l-lysyl-d-serine
CCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CC[P](O)(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)CN)C(O)=O	3A2	1-{3-[(r)-{(1r)-1-[(glycyl-l-prolyl)amino]-2-phenylethyl}(hydroxy)phosphoryl]propanoyl}-l-prolyl-d-norleucine
O/N=C1/c2cc(OCC(O)=O)ccc2c3ccc(OCC(O)=O)cc13	3A3	2,2'-{[9-(hydroxyimino)-9h-fluorene-2,7-diyl]bis(oxy)}diacetic acid
O=C[C@H](Cc1[nH]cnc1)NC[C@@H]2C[C@@H]3CCCC[C@H]3CN2C(=O)c4ccc(cc4)c5ccccc5	3A4	(2s)-2-({[(3s,4as,8ar)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1h-imidazol-5-yl)propanal
COC(=O)[C@H](CC(O)=O)N=C(C)C(O)=O	3A5	(2z,4s)-3-aza-5-carboxyl-2-methyl-4(methylcarboxy)pent-2-enoyl
Cc1cc(ccn1)c2ccc(cc2)c3nc4ccc(F)cc4c(c3N)C(=O)N[S](C)(=O)=O	3A6	3-amino-6-fluoro-2-[4-(2-methylpyridin-4-yl)phenyl]-n-(methylsulfonyl)quinoline-4-carboxamide
Brc1ccc(cc1)C(=O)N2C[C@H]3CCCC[C@@H]3C[C@H]2CN[C@@H](Cc4[nH]cnc4)C=O	3A7	(2s)-2-({[(3s,4ar,8as)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1h-imidazol-5-yl)propanal
Oc1ccc(cc1)[C@@H]2NC(=O)c3[nH]nc(c4ccccc4)c23	3A8	(4s)-4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1h)-one
OC(=O)c1ccc2OCCc2c1	3A9	2,3-dihydro-1-benzofuran-5-carboxylic acid
Nc1ccc[n+](c1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	3AA	3-aminopyridine-adenine dinucleotide phosphate
NC(=O)c1cccc(N)c1	3AB	3-aminobenzamide
CCC1=C(C)NC(=O)C(=C1Oc2cccc(\C=C\C#N)c2)I	3AC	(2e)-3-{3-[(5-ethyl-3-iodo-6-methyl-2-oxo-1,2-dihydropyridin-4-yl)oxy]phenyl}acrylonitrile
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)C[C@H]3O	3AD	3'-deoxyadenosine
OC(=O)c1ccc(cc1)C(F)(F)F	3AE	4-(trifluoromethyl)benzoic acid
CCC[C@@H](C)N[C@H](N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)[C@@H](N)N[C@H](C)CCC	3AF	2,5-bis{[4-(2-pentyl)diaminomethyl]phenyl}furan
CN(CCO[P]([O-])(=O)O[P]([O-])([O-])=O)CCC=C(C)C	3AG	2-[methyl-(4-methyl-pent-3-enyl)-amino]-ethyl-diphosphate
N[C@@H](Cc1cn(cn1)c2[nH]nc(N)n2)C(O)=O	3AH	[histidin-1-yl-4h-[1,2,4]triazol-5-yl]-amine
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CCSC)NC[C@@H](N)Cc1ccccc1)C(O)=O	3AI	n-[(2s)-2-amino-3-phenylpropyl]-d-methionyl-l-alanyl-l-isoleucine
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C3\C[C@@H](O)[C@H](OCC4(CC4)C#N)[C@H](O)C3=C	3AJ	1-({[(1r,2s,3r,5z,7e,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}methyl)cyclopropanecarbonitrile
O=C1N(Cc2ccccc2)c3ccccc3C1=O	3AK	1-benzyl-1h-indole-2,3-dione
NC(=O)N[C@H]1NC(=O)NC1=O	3AL	1-[(4s)-2,5-dioxoimidazolidin-4-yl]urea
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@H]3O	3AM	[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P](O)(O)=O)n2cnc3c(N)ncnc23	3AN	3'-deoxy 3'-amino adenosine-5'-diphosphate
CC(=O)c1cccc(N)c1	3AO	1-(3-aminophenyl)ethanone
Nc1ccc[nH+]c1	3AP	3-aminopyridine
Oc1ccc(CC#N)cc1	3AQ	(4-hydroxyphenyl)acetonitrile
CCCNC(=[NH2+])NCCC[C@H](N)C(O)=O	3AR	n-omega-propyl-l-arginine
COCc1cc(O)cc2[C@@H]3CC(F)(F)C[C@@H]3[C@@H](Oc12)c4ccc(O)cc4	3AS	(3as,4r,9br)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[C@H]3O	3AT	3'-deoxyadenosine-5'-triphosphate
N[C@@H](CCN1C(=O)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O)C(O)=O	3AU	3-[(3s)-3-amino-3-carboxypropyl]uridine 5'-(dihydrogen phosphate)
Cc1ccc2OC(=O)C=Cc2c1	3AV	6-methyl-2h-chromen-2-one
Cc1nc(N)nc(N)n1	3AW	6-methyl-1,3,5-triazine-2,4-diamine
Nc1[nH]ncc1	3AX	1h-pyrazol-5-amine
Nc1cc(N)nc(N)n1	3AY	pyrimidine-2,4,6-triamine
NCc1cccc(c1)C(O)=O	3AZ	3-(aminomethyl)benzoic acid
Nc1ccc(cn1)C(F)(F)F	3B0	5-(trifluoromethyl)pyridin-2-amine
N#C[C@H](N1CCOCC1)c2ccccc2	3B1	(2r)-morpholin-4-yl(phenyl)ethanenitrile
Cc1onc(CSCc2onc(CSCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O)c2)c1	3B2	(14r)-14-hydroxy-15,15-dimethyl-1-[5-({[(5-methyl-1,2-oxazol-3-yl)methyl]sulfanyl}methyl)-1,2-oxazol-3-yl]-4,9,13-trioxo-2-thia-5,8,12-triazahexadecan-16-yl dihydrogen phosphate
NC[C@H](O)CNc1ccc(c2cccnc12)[N+]([O-])=O	3B3	(2s)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol
OC(=O)c1ccccc1NC2CCCCC2	3B4	2-(cyclohexylamino)benzoic acid
CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cccnc4)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C	3B5	aik-18/51
C[C@](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(I)c2	3B6	(2s)-n-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](O)[C@H](O)O[C@H](CO)[C@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	3B7	beta-d-glucopyranosyl-(1->3)-beta-d-glucopyranosyl-(1->3)-beta-d-glucopyranosyl-(1->3)-beta-d-glucopyranosyl-(1->3)-beta-d-glucopyranosyl-(1->3)-beta-d-glucopyranose
NC(=O)c1cc2C(=O)c3cc(F)ccc3Oc2nc1N	3B8	2-amino-7-fluoro-5-oxo-5h-chromeno[2,3-b]pyridine-3-carboxamide
CC(C)(CNC(=O)c1ccc(Oc2ccccc2)cc1)c3ccc4c(N)nc(N)nc4n3	3B9	n-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide
CC(C)(C)c1nc(NCCc2c[nH]cn2)c3cc(C(N)=O)c(N)nc3n1	3BA	7-amino-2-tert-butyl-4-{[2-(1h-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide
OCCC(Br)=C	3BB	3-bromobut-3-en-1-ol
CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3(C)C)c4ccccc4	3BC	tert-butyl [(1s)-1-({(1r,2s,5s)-2-[(3s,10s)-3-(cyclopropylmethyl)-12-methyl-4,5,8,11-tetraoxo-10-phenyl-2,6,9,12-tetraazatridecan-1-oyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl}carbonyl)-2,2-dimethylpropyl]carbamate
CC(C)(C)c1nc2nc(N)c(cc2c(n1)N3CCN(CC3)c4ncccn4)C(N)=O	3BD	7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
Oc1c(Br)cc(/C=N/NC(=O)c2cccc(Br)c2)c(O)c1Br	3BE	3-bromo-n'-[(1e)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
CC(C)c1sc(NC(=O)c2cc(NC(=O)c3nc(NC(C)=O)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C	3BF	thiazotropsin b
COc1cc(C)c(Oc2cc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCN(CC5)C(C)=O)cc1OC	3BG	1-(4-{4-[(1h-benzimidazol-2-ylmethyl)amino]-6-(4,5-dimethoxy-2-methylphenoxy)pyrimidin-2-yl}piperazin-1-yl)ethanone
Nc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	3BH	(2r,3r,4s,5r)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@H](CC[P@](O)(=O)C[C@@H](CCC(O)=O)C(O)=O)C(O)=O	3BI	(2s)-2-{[(r)-[(3r)-3-carboxy-3-{[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]amino}propyl](hydroxy)phosphoryl]methyl}pentanedioic acid
Clc1ccc(Nc2nc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCOCC5)c(Cl)c1	3BJ	n-(1h-benzimidazol-2-ylmethyl)-n'-(2,4-dichlorophenyl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine
Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc4ccc(Cl)c(Cl)c4)nc12	3BK	(2r,3r,4s,5r)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
O=C[C@H](Cc1[nH]cnc1)NC[C@@H]2C[C@H]3CCCC[C@@H]3CN2C(=O)c4ccc(cc4)c5ccccc5	3BL	(2s)-2-({[(3s,4ar,8as)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1h-imidazol-5-yl)propanal
OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2Cl	3BM	2-[(2-chloro-4-iodophenyl)amino]-n-{[(2r)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide
CN(c1cc(cc(c1)C(=O)c2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC4CC4)[S](C)(=O)=O	3BN	3-benzoyl-n-[(1s,2r)-1-benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]benzamide
N#CCc1c[nH]c2ccccc12	3BO	1h-indol-3-ylacetonitrile
CC[S](=O)(=O)N[C@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N	3BP	2-(3-biphenyl-4-yl-2-ethanesulfonylamino-propionylamino)-pentanedioic acid 5-amide 1-(4-carbamimidoyl-benzylamide)
NCC1(CCCCC1)CCNC(=O)Nc2ccc3cnccc3c2	3BQ	1-{2-[1-(aminomethyl)cyclohexyl]ethyl}-3-isoquinolin-6-ylurea
CCCBr	3BR	1-bromopropane
CC1(C)CC(CC(C)(C)N1O)NC(=S)Nc2ccc(cc2Cl)[S](N)(=O)=O	3BS	3-chloro-4-{[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino}benzenesulfonamide
NC(=N)SCCc1cccc(CCSC(N)=N)c1	3BT	2-{2-[3-(2-carbamimidoylsulfanyl-ethyl)-phenyl]-ethyl}-isothiourea
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O	3BU	l-allose
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN3CCOCC3)[C@@H](O)[C@H](C)CO	3BV	n-{(2s)-2-[(morpholin-4-ylacetyl)amino]-4-phenylbutanoyl}-l-leucyl-n-[(2r,3s,4s)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-l-phenylalaninamide
ONC(=O)C1(CCOCC1)CSc2ccc(Oc3ccc(Cl)cc3)cc2	3BW	4-({[4-(4-chlorophenoxy)phenyl]sulfanyl}methyl)-n-hydroxytetrahydro-2h-pyran-4-carboxamide
ONC(=O)C1(CCOCC1)COc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3	3BX	n-hydroxy-4-[(4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}phenoxy)methyl]tetrahydro-2h-pyran-4-carboxamide
CN1CCC[C@H]1C(O)=O	3BY	1-methyl-l-proline
OC(=O)c1cccc(Cl)c1	3BZ	3-chlorobenzoate
C[N+]1(C)[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4	3C0	n-methyl scopolamine
CCN1CN[S](=O)(=O)c2cnccc12	3C1	4-ethyl-3,4-dihydro-2h-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
CCN1CN[S](=O)(=O)c2ncccc12	3C2	4-ethyl-3,4-dihydro-2h-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide
CCCn1nc(nc1C2=C(N)NON2)C3=C(N)NON3	3C3	4,4'-(1-propyl-1h-1,2,4-triazole-3,5-diyl)bis(2,5-dihydro-1,2,5-oxadiazol-3-amine)
OC(=O)Cc1ccc(O)c(Cl)c1	3C4	(3-chloro-4-hydroxyphenyl)acetic acid
CNCc1cccc(c1)c2cccnc2	3C5	n-methyl-1-[3-(pyridin-3-yl)phenyl]methanamine
NCCCC[C@H](NC(=O)c1ccc(cc1)c2cccnc2)C(N)=O	3C6	n~2~-[4-(pyridin-3-yl)benzoyl]-l-lysinamide
OC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N12	3C7	(3r,5r,7as)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
Cc1c[nH]nc1[C@H]2CCCN(C2)c3ccc4ncnc(N)c4n3	3C8	6-[(3s)-3-(4-methyl-1h-pyrazol-3-yl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-4-amine
CC(C)C[S](=O)(=O)N1CCC[C@@H](C1)NC(=O)Nc2cnc3[nH]ccc3n2	3C9	1-{(3s)-1-[(2-methylpropyl)sulfonyl]piperidin-3-yl}-3-(5h-pyrrolo[2,3-b]pyrazin-2-yl)urea
OC(=O)c1cc(ccc1O)c2ccc(Cl)cc2Cl	3CA	2',4'-dichloro-4-hydroxy-1,1'-biphenyl-3-carboxylic acid
CC[C@@H](C)[C@@H](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)C(=O)N[C@@H](CCC(N)=N)C(=O)NCc2ccc(cc2)C(N)=N	3CB	n-[(3-carboxybenzyl)sulfonyl]isoleucyl-n~1~-{4-[amino(imino)methyl]benzyl}-5-iminoornithinamide
CCCC(CCC)C(=O)N[C@@H]1Cc2ccc(cc2C1)[S](N)(=O)=O	3CC	n-[(2r)-5-(aminosulfonyl)-2,3-dihydro-1h-inden-2-yl]-2-propylpentanamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(=O)CCl)[C@@H](O)[C@H]3O	3CD	3-(chloroacetyl) pyridine adenine dinucleotide
Oc1cccc(Cl)c1O	3CE	3-chlorobenzene-1,2-diol
N[C@@H](Cc1cccc(c1)C#N)C(O)=O	3CF	3-cyano-l-phenylalanine
OC(=O)\C=C/c1cccc(c1)[Sb](O)(O)=O	3CG	(2z)-3-{3-[dihydroxy(oxido)-lambda~5~-stibanyl]phenyl}prop-2-enoic acid
Oc1cccc(Cl)c1	3CH	3-chlorophenol
CC(C)C(=O)Nc1nn2ccc(cc2n1)c3ccc4n(C)cc(C(=O)N[C@@H](C)c5ccccc5)c4c3	3CI	1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-n-[(1s)-1-phenylethyl]indole-3-carboxamide
CCCC1=CC(=O)NC(=S)N1	3CJ	6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1h)-one
OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	3CK	beta-d-tagatofuranosyl alpha-d-glucopyranoside
OCCCCl	3CL	3-chloropropanol
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	3CM	3-cyclohexylpropyl 4-o-alpha-d-glucopyranosyl-beta-d-glucopyranoside
CCCN	3CN	3-aminopropane
[Co+3]	3CO	cobalt (iii) ion
CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCCCC(O)=O	3CP	3-carboxypropyl-coenzyme a
CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N3CCc4cccc(C(=O)Nc5sc6ccccc6n5)c4C3)c(F)c1	3CQ	2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1h)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid
O/N=C(Cc1ccccc1)/C(O)=O	3CR	(2e)-2-(hydroxyimino)-3-phenylpropanoic acid
CC(C)(C)CC(=O)c1c(CC(C)(C)C(O)=O)n(Cc2ccc(I)cc2)c3ccc(OCc4ccc5ccccc5n4)cc13	3CS	3-[3-(3,3-dimethylbutanoyl)-1-(4-iodobenzyl)-5-(quinolin-2-ylmethoxy)-1h-indol-2-yl]-2,2-dimethylpropanoic acid
N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O	3CT	3-chloro-l-tyrosine
OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN12	3CU	casuarine
Cc1nc(N2CCC(C)(N)CC2)c(CO)nc1c3cccc(Cl)c3Cl	3CW	[3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol
O[C@@H](CNC1CCCCC1)C[S](O)(=O)=O	3CX	(2s)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(C1=O)c23)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc4ccccc4	3CY	(3s)-3-[({(2s)-5-[(n-acetyl-l-alpha-aspartyl)amino]-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-2-yl}carbonyl)amino]-5-(benzylsulfanyl)-4-oxopentanoic acid
C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+]([O-])=O	3CZ	(2r)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine
C[C@H](O)[C@H](NC[C@@H](COCc1cccnc1)NC(=O)[C@@H](CCCCN)NC(C)=O)C(=O)N[C@H](Cc2ccccc2)C(N)=O	3D0	n-[(2s)-2-[(n~2~-acetyl-d-lysyl)amino]-3-(pyridin-3-ylmethoxy)propyl]-l-allothreonyl-d-phenylalaninamide
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3	3D1	(2r,3s,5r)-5-(6-amino-9h-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol
NCCCC[C@H](NCc1cccc(c1)c2cccnc2)C(N)=O	3D2	n~2~-[3-(pyridin-3-yl)benzyl]-l-lysinamide
NC(=O)CSc1[nH]c2c(N)ncnc2n1	3D3	2-[(6-amino-7h-purin-8-yl)thio]acetamide
C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NCc1ccc(cc1)c2cccnc2)[C@@H](O)N[C@H](Cc3ccccc3)C(N)=O	3D4	n~2~-[4-(pyridin-3-yl)benzyl]-l-lysyl-n-[(1r,2s,3r)-1-{[(2r)-1-amino-1-oxo-3-phenylpropan-2-yl]amino}-1,3-dihydroxybutan-2-yl]glycinamide
NCCCC[C@@H](NCc1ccc(cc1)c2cccnc2)C(N)=O	3D5	n~2~-[4-(pyridin-3-yl)benzyl]-d-lysinamide
NCCCC[C@H](NCc1ccc(cc1)c2cccnc2)C(N)=O	3D6	n~2~-[4-(pyridin-3-yl)benzyl]-l-lysinamide
Cn1cc(cn1)C2=CNC(=O)C(=C2)N	3D7	3-amino-5-(1-methyl-1h-pyrazol-4-yl)pyridin-2(1h)-one
N(c1cccnc1)c2ncnn3cccc23	3D8	n-(pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
N(c1ccncc1)c2ncnn3cc(cc23)c4ccccc4	3D9	6-phenyl-n-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)C[C@H]3O	3DA	3'-deoxyadenosine-5'-monophosphate
N[S](=O)(=O)c1sc(N[S](=O)(=O)c2ccccc2)nn1	3DB	5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide
[nH]1cc(cn1)c2cn3ncnc(Nc4ccncc4)c3c2	3DC	6-(1h-pyrazol-4-yl)-n-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
Nc1nccc2n(C[C@@H](O)[C@@H](O)C(O)=O)cnc12	3DD	(2r,3r)-4-(4-amino-1h-imidazo[4,5-c]pyridin-1-yl)-2,3-dihydroxybutanoic acid
CCOC(=O)c1c(C)[nH+]n(c1C)c2ccccc2	3DE	3,5-dimethyl-1-phenyl-1h-pyrazole-4-carboxylic acid ethyl ester
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)C[C@H]3O	3DG	9-(3-deoxy-beta-d-ribofuranosyl)guanine
CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	3DH	5'-s-ethyl-5'-thioadenosine
Nc1cccc(c1)c2[nH]ncc2	3DI	3-(1~{h}-pyrazol-5-yl)aniline
N[C@@H](CC(=O)c1cccc(O)c1N)C(O)=O	3DJ	(2s)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid
Cn1cc(cn1)c2cnc3[nH]cc(c4cnn(Cc5cc(F)ccc5F)c4)c3c2	3DK	3-[1-(2,5-difluorobenzyl)-1h-pyrazol-4-yl]-5-(1-methyl-1h-pyrazol-4-yl)-1h-pyrrolo[2,3-b]pyridine
Oc1cccc(c1)c2cncc(n2)c3ccc(cc3)C(O)=O	3DL	4-[6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
COc1cccc(OC)c1O	3DM	2,6-dimethoxyphenol
CN(C)C1CCN(CC1)Cc2ccc(cc2)C3=Cc4c(C)cccc4C(=O)N3	3DN	3-(4-{[4-(dimethylamino)piperidin-1-yl]methyl}phenyl)-5-methylisoquinolin-1(2h)-one
OC[C@H]1O[C@@H](O)[C@H](O)C[C@@H]1O	3DO	3-deoxy-beta-d-glucopyranose
CCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O	3DP	3-(n,n-dimethyloctylammonio)propanesulfonate
COc1ccc(C[C@@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(O)=O)cc1	3DQ	(1r,2s,4s,5r)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
O[C@H]1CCO[C@@H]1CO[P](O)(O)=O	3DR	1',2'-dideoxyribofuranose-5'-phosphate
O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O	3DS	(4s,5r)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid
CN1C(=O)N(C=C(C)C1=O)[C@H]2C[C@H](O)[C@@H](CO)O2	3DT	3-methylthymidine
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=CC2=O)O	3DU	4-hydroxy-1-(5-o-phosphono-beta-d-ribofuranosyl)pyridin-2(1h)-one
Nc1ncc(nc1c2ccc(cc2)C(O)=O)c3cccc(O)c3	3DV	4-[3-amino-6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]c5cnc(cc5c4c3)C(O)=O	3DW	3-[4-(4-methylpiperazin-1-yl)phenyl]-9h-pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid
CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]c5cnc(cc5c4c3)C#N	3DX	3-[4-(4-methylpiperazin-1-yl)phenyl]-9h-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
O[C@H]1O[C@H]2CO[C@@H]([C@@H]1O)[C@@H]2O	3DY	3,6-anhydro-beta-l-galactopyranose
NCc1cccc(C[C@H](C[P](O)(=O)[C@@H](N)CCc2ccccc2)C(O)=O)c1	3DZ	(2s)-2-[3-(aminomethyl)benzyl]-3-[(r)-[(1r)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid
COc1c(F)cccc1c2csc(n2)N3CCOCC3	3E0	4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine
CC(=O)Nc1ccc(O)c(c1)c2cc(NC(C)=O)ccc2O	3E1	n,n'-(6,6'-dihydroxybiphenyl-3,3'-diyl)diacetamide
OC(=O)CN1c2ccccc2C3=NNC(=S)N=C13	3E2	(3-thioxo-2,3-dihydro-5h-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid
CC(C)C[C@H](N)[C@H](O)C(=O)Nc1ccc(C)cc1C	3E3	(2s,3s)-3-amino-n-(2,4-dimethylphenyl)-2-hydroxy-5-methylhexanamide
Cc1cc(N[S](=O)(=O)c2ccccc2Cl)c3ccccc3c1Oc4ncccc4c5ccnc(N[C@H]6CC[C@H](N)CC6)n5	3E4	n-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]-3-methylnaphthalen-1-yl}-2-chlorobenzenesulfonamide
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)Nc2ccc(C)cc2C	3E5	n-[(benzyloxy)carbonyl]-l-leucyl-n-{(2s,3s)-1-[(2,4-dimethylphenyl)amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl}-l-leucinamide
C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O	3E6	rebaudioside a2
CC[C@H](NC(=O)c1ccc2n(ccc2c1)[S](=O)(=O)c3cccc4ccccc34)c5ccccc5	3E7	1-(naphthalen-1-ylsulfonyl)-n-[(1s)-1-phenylpropyl]-1h-indole-5-carboxamide
CN1CCC(CC1)COc2cnc(nc2)c3cccc(CN4N=C(C=CC4=O)c5cccc(c5)C#N)c3	3E8	3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile
C[C@H](CCO[P](O)(=O)O[P](O)(O)=O)CC\C=C(/C)CCC=C(C)C	3E9	(3s,6e)-3,7,11-trimethyldodeca-6,10-dien-1-yl trihydrogen diphosphate
CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc4c1onc4C(F)(F)F	3EA	2-{5-[3-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)propoxy]indol-1-yl}ethanoic acid
OC(=O)CCc1cccc(c1)C(O)=O	3EB	3-(2-carboxyethyl)benzoic acid
NCCSCc1oc(C=O)cc1	3EC	5-{[(2-aminoethyl)sulfanyl]methyl}furan-2-carbaldehyde
C[C@@H]1OCC2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4cccc(Cl)c4Cl)[C@@H]1N	3ED	6-[(3s,4s)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3h)-one
Nc1ccccc1C(=O)CC(=O)C(O)=O	3EE	4-(2-aminophenyl)-2,4-dioxobutanoic acid
OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc2onc(c2)c3ccccc3)C[P](O)(=O)[C@H](Cc4ccccc4)NC(=O)OCc5ccccc5	3EF	n-{(2s)-3-[(s)-[(1r)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-l-tyrosine
N[C@@H](CC(F)(F)F)C(O)=O	3EG	(2s)-2-amino-4,4,4-trifluorobutanoic acid
CCN(CC)CCCOC(=O)Nc1cccc(CN2N=C(CSC2=O)c3ccc(OC)c(OC)c3)c1	3EH	3-(diethylamino)propyl (3-{[5-(3,4-dimethoxyphenyl)-2-oxo-2h-1,3,4-thiadiazin-3(6h)-yl]methyl}phenyl)carbamate
Oc1ccc(Nc2scc(n2)c3cnc4ccccn34)cc1	3EI	4-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]phenol
OC(=O)c1ccc(Cn2nnc(n2)c3ccnc(c3)C(=O)NCc4cccc(F)c4)cc1	3EJ	4-[(5-{2-[(3-fluorobenzyl)carbamoyl]pyridin-4-yl}-2h-tetrazol-2-yl)methyl]benzoic acid
Cc1cc(cc(n1)C(=O)NCc2ccc(F)cc2)c3ncn(C[C@@H]4CC[C@H](CC4)C(O)=O)n3	3EK	trans-4-[(3-{2-[(4-fluorobenzyl)carbamoyl]-6-methylpyridin-4-yl}-1h-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid
N[C@@H]1CC[C@H](CC1)Nc2nccc(n2)c3cccnc3Oc4ccc(N[S](=O)(=O)c5ccccc5)c6ccccc46	3EL	n-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]naphthalen-1-yl}benzenesulfonamide
CCN(CC)c1ccc2C(=CC(=O)Oc2c1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)OCc4scnc4)Cc5ccccc5	3EM	n~2~-({[7-(diethylamino)-2-oxo-2h-chromen-4-yl]methoxy}carbonyl)-n-[(2s,4s,5s)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-l-valinamide
CC(C)[C@H](N)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc2scnc2)Cc3ccccc3	3EN	n-[(2s,4s,5s)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-l-valinamide
COc1ccc2c(OC[C@@H]3C[C@@H]4N3C(=O)N[C@@]5(C[C@H]5\C=C/CCCCN(C)C4=O)C(=O)N[S](=O)(=O)C6(C)CC6)cc(nc2c1)c7scc(n7)C(C)C	3EO	(4r,6s,7z,15s,17s)-17-[({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)methyl]-13-methyl-n-[(1-methylcyclopropyl)sulfonyl]-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.0~4,6~]heptadec-7-ene-4-carboxamide
CCP(CC)CC	3EP	triethylphosphane
CCCCN(c1cccc(c1C)c2ccc(SC)cc2)[S](=O)(=O)c3ccc(OCC(O)=O)c4ccccc34	3EQ	[(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]sulfamoyl}naphthalen-1-yl)oxy]acetic acid
C[S](=O)(=O)N[C@H](C(O)=O)c1cccc(Cl)c1	3ER	(2s)-(3-chlorophenyl)[(methylsulfonyl)amino]ethanoic acid
OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc2onc(c2)c3ccccc3)C[P](O)(=O)[C@H](Cc4ccccc4)NC(=O)OCc5ccccc5	3ES	[(2s)-2-({3-[hydroxyl(2-phenyl-(1r)-1-{[(benzyloxy)[(2s)-2-({3-[hydroxyl(2-phenyl-(1r)-1-carbonyl]-amino}ethyl)phosphinyl]-2-[(3-phenylisoxazol-5-yl)methyl]-1-oxo-propyl}amino)-3-(4-hydroxy-phenyl)
N[C@H](CO)C(=O)OC[C@@H](N)C(=O)OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O	3ET	o-[(2r)-2-amino-3-(d-seryloxy)propanoyl]-n-[(2,3-dihydroxyphenyl)carbonyl]-l-serine
OC(=O)Cc1cc(Cl)cc(Cl)c1	3EU	(3,5-dichlorophenyl)acetic acid
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@H](O)C[C@H](O)C3=C	3EV	(1s,3s,5z,7e,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO	3EW	5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-n-(2-hydroxyethoxy)-1-methyl-1h-benzimidazole-6-carboxamide
OCCONC(=O)c1oc2ccncc2c1Nc3ccc(cc3F)C4CC4	3EX	3-[(4-cyclopropyl-2-fluorophenyl)amino]-n-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide
OCCONC(=O)c1ccn2cncc2c1Nc3ccc(cc3F)C4CC4	3EY	8-[(4-cyclopropyl-2-fluorophenyl)amino]-n-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-7-carboxamide
O=C(Nc1cccc(c1)C2=NCCCN2)c3ccc(cc3)c4ccc(cc4)C(=O)Nc5cccc(c5)C6=NCCCN6	3EZ	n,n'-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]biphenyl-4,4'-dicarboxamide
Nc1c(F)cccc1C(O)=O	3F0	2-azanyl-3-fluoranyl-benzoic acid
Cc1ccc(cc1)[S](=O)(=O)N=[S@](C)c2ccc(OCc3ccccc3)cc2	3F1	n-{[4-(benzyloxy)phenyl](methyl)-lambda~4~-sulfanylidene}-4-methylbenzenesulfonamide
O=C(Nc1cccc(c1)C2=NCCN2)c3ccc(cc3)c4ccc(cc4)C(=O)Nc5cccc(c5)C6=NCCN6	3F2	n,n'-bis[3-(4,5-dihydro-1h-imidazol-2-yl)phenyl]biphenyl-4,4'-dicarboxamide
COc1cccc(Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5)c1	3F3	4-[(2-{5-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-benzothiophen-3-yl)oxy]piperidine
Oc1ccc(cc1)C2=Nc3ccccc3C(=O)N2	3F4	2-(4-hydroxyphenyl)-3h-quinazolin-4-one
CNc1nc2c(N)ncnc2n1[C@@H]3O[C@H](COCC(N)=O)[C@@H](O)[C@H]3O	3F5	5'-o-(2-amino-2-oxoethyl)-8-(methylamino)adenosine
C1CNC(=NC1)c2ccc3cc([nH]c3c2)c4ccc(cc4)c5[nH]c6cc(ccc6c5)C7=NCCCN7	3F6	2,2'-benzene-1,4-diylbis[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1h-indole]
O=C1C=CC(=O)N1c2ccc(cc2)N3C(=O)C=CC3=O	3F7	1,1'-benzene-1,4-diylbis(1h-pyrrole-2,5-dione)
O=C1C=CC(=O)N1CCOCCOCCN2C(=O)C=CC2=O	3F8	1,1'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(1h-pyrrole-2,5-dione)
COCCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4	3F9	n-{[(3r)-1-(2,3-dihydro-1h-inden-2-yl)piperidin-3-yl]methyl}-n-(2-methoxyethyl)naphthalene-2-carboxamide
Oc1cccc(F)c1O	3FA	3-fluorobenzene-1,2-diol
N[C@H](CC(O)=O)Cc1ccccc1	3FB	(3s)-3-amino-4-phenylbutanoic acid
CCCC[C@H](NC(=O)O[C@H](Cc1oc(nn1)c2ccc(cc2)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NN3CCOC3=O	3FC	(1r)-2,2-dimethyl-1-({5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl}methyl)propyl (1s)-1-{oxo[(2-oxo-1,3-oxazolidin-3-yl)amino]acetyl}pentylcarbamate
Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc5ccc(Cl)c(Cl)c5)nc12	3FD	4-[[(2r,3s,4r,5r)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile
N#Cc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23	3FE	3-[4-(morpholin-4-yl)-7h-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
OC[C@@H](O)COc1ccc2CCc3cc(Nc4ccc(F)cc4F)ccc3C(=O)c2c1	3FF	2-[(2,4-difluorophenyl)amino]-7-{[(2r)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5h-dibenzo[a,d][7]annulen-5-one
N[C@H](C(O)=O)c1cc(O)cc(O)c1	3FG	(2s)-amino(3,5-dihydroxyphenyl)ethanoic acid
ON1C=CC=C(C1=S)C(F)(F)F	3FH	1-hydroxy-3-(trifluoromethyl)pyridine-2(1h)-thione
OC(=O)c1cccc(\C=N\OCCCNCC2=CC(=O)NC(=O)N2)c1	3FI	3-{(e)-[(3-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}propoxy)imino]methyl}benzoic acid
CN(C)[C@@H](C(O)=O)c1cc(Cl)cc(Cl)c1	3FK	(2r)-(3,5-dichlorophenyl)(dimethylamino)ethanoic acid
OC(=O)c1cccc(CNCCCCNCC2=CC(=O)NC(=O)N2)c1	3FL	3-{[(4-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}butyl)amino]methyl}benzoic acid
NC(=O)O[C@@H]1[C@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	3FM	3-o-carbamoyl-alpha-d-mannopyranose
CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)Oc4ccc(F)cc4F	3FN	6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2h-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8h)-one
C[S](=O)(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC=N)c2cccc(Cl)c2	3FO	n-{(2s)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-l-phenylalanyl-n-[(2z)-2-iminoethyl]glycinamide
CN(C)C[C@@H](O)COc1ccc(Nc2cc(Nc3cc(ccc3F)C(F)(F)F)ncn2)cc1	3FP	(2r)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol
CN(C)C[C@H](O)COc1ccc(NC2=C[C@](O)(Nc3cc(ccc3F)C(F)(F)F)N=CN2)cc1	3FQ	(2s)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol
C[C@H](Nc1cc2n(nc(C)c2cn1)c3cc(Cl)cc(c3)c4ccccc4C(N)=O)c5ccccc5	3FR	3'-chloro-5'-(3-methyl-6-{[(1s)-1-phenylethyl]amino}-1h-pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide
C[C@@H](O)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC=N	3FS	n-[(3,5-dichlorophenyl)acetyl]-l-threonyl-n-[(2z)-2-iminoethyl]glycinamide
OC(=O)C1=C(CCC1)C(=O)Nc2ccc(cc2F)c3cccc(OC(F)(F)F)c3	3FT	2-({[3-fluoro-3'-(trifluoromethoxy)biphenyl-4-yl]amino}carbonyl)cyclopent-1-ene-1-carboxylic acid
CC[C@H](C)[C@H](NC(=O)[C@H](N(C)C)c1cc(Cl)cc(Cl)c1)C(=O)NCc2ccnc(C=N)n2	3FU	n~2~-[(2r)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]-n-({2-[(z)-iminomethyl]pyrimidin-4-yl}methyl)-l-isoleucinamide
Clc1cn(nc1C(=O)Nc2c[nH]nc2c3ccccn3)C4CCNCC4	3FV	4-chloro-1-(piperidin-4-yl)-n-[3-(pyridin-2-yl)-1h-pyrazol-4-yl]-1h-pyrazole-3-carboxamide
NCc1ccnc(C=N)n1	3FW	1-{2-[(z)-iminomethyl]pyrimidin-4-yl}methanamine
O[C@H](CNC1CCCCC1)C[S](O)(=O)=O	3FX	(2r)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(Br)cc3)Cc4ccccc4C	3FY	n-(2-{(4-bromophenyl)[(1-methyl-1h-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-n-(2-methylbenzyl)-1h-imidazole-4-sulfonamide
NC(=N)c1cccc(C=O)c1	3FZ	3-formylbenzenecarboximidamide
N#C[Pt--](C#N)(C#N)C#N	3G0	tetracyanoplatinate(ii)
OC(=O)c1ccccc1[S@@](=O)Cc2ccccc2	3G1	2-[(s)-benzylsulfinyl]benzoic acid
O=C1N(CCc2[nH]nnn2)C(=O)c3ccccc13	3G3	2-[2-(1h-tetrazol-5-yl)ethyl]-1h-isoindole-1,3(2h)-dione
CCN(CC)C(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2C)n1	3G4	2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-n,n-diethylacetamide
OC(=O)c1ccc(cc1)C2=C(O)C(=O)c3cc(Br)cc(Br)c3O2	3G5	4-(6,8-dibromo-3-hydroxy-4-oxo-4h-chromen-2-yl)benzoic acid
C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O	3G6	(2s)-2-[(8s,9s,10r,13s,14s,17r)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]propanoic acid (non-preferred name)
CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)CN3CC[C@H](C3)C(=O)Nc4ccc(O)c(Cl)c4	3G7	(3r)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-n-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
CCN(CC)c1ccc2C=C(C(=O)Oc2c1)C(=O)c3sccc3	3G8	7-(diethylamino)-3-(thiophen-2-ylcarbonyl)-2h-chromen-2-one
CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(Cl)c3	3G9	1-{4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl}ethanone
N[C@@H](C[C@@H]1CCCN(C1)C(N)=N)C=O	3GA	(3s)-3-[(2s)-2-amino-3-oxopropyl]piperidine-1-carboximidamide
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	3GB	n-[(2s,3r,4e)-1-{[alpha-d-galactopyranosyl-(1->4)-beta-d-galactopyranosyl-(1->4)-beta-d-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide
N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O	3GC	gamma-glutamylcysteine
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	3GD	n-[(2s,3r,4e)-1-{[4-o-(beta-d-galactopyranosyl)-beta-d-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosanamide
CC(C)([C@@H](N/C=C(CO)/C=O)C(O)=O)[S](O)=O	3GE	n-[(1e)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(s)-sulfino]-d-valine
CN1CCN(CC1)c2cc(c3ccncc3)c(nn2)c4ccc5ccccc5c4	3GF	6-(4-methylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine
O=C(Nc1ccccc1)Nc2ccc(cc2)c3[nH]nnn3	3GG	1-phenyl-3-[4-(1h-tetrazol-5-yl)phenyl]urea
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)C[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	3GH	n-{(2s,3r)-1-[(3-deoxy-alpha-d-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide
CCc1cc(COc2cc(ccc2OC)C(=O)Nc3c(Cl)cncc3Cl)on1	3GJ	n-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxybenzamide
FC(F)(F)c1cc2[nH]cnc2c(c1)C(=O)Nc3cccc(c3)c4n[nH]nn4	3GK	n-[3-(2h-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1h-benzimidazole-4-carboxamide
N[C@@H](C[C@H](O)C(O)=O)C(O)=O	3GL	(2s,4s)-2-amino-4-hydroxy-pentanedioic acid
NCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O	3GM	(2s)-6-[[(1r,2s)-2-(4-azanylbutanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
C[C@]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2	3GN	2-[(2s)-2-methylpyrrolidin-2-yl]-1h-benzimidazole-7-carboxamide
Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc5ccc6ncccc6c5)nc12	3GO	4-[[(2r,3s,4r,5r)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri le
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@H]3O	3GP	guanosine-3'-monophosphate
OC(=O)c1cccc(C(O)=O)c1C(O)=O	3GQ	benzene-1,2,3-tricarboxylic acid
OC[C@@H](O)C=O	3GR	d-glyceraldehyde
COC(=O)c1c2C[S@@](=O)Cn2c(c3cccc(F)c3)c1C(=O)OC	3GS	dimethyl (2r)-5-(3-fluorophenyl)-1h-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate 2-oxide
CO[C@@H]1\C=C\C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4	3GT	(3beta,4beta,5beta,10beta,11e,13e)-maytansine
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCCC4)ncnc23	3GU	n6-cyclopentyladenosine
OC(=O)[C@@H]1CN(C(=O)C1)c2ccccc2O	3GV	(3s)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=C(C(=O)NC3=O)c4sc(C=O)cc4	3GW	5-(5-formylthiophen-2-yl)uridine-5'(2-(acetylamino)-2-deoxy-alpha-d-galactosyl)-diphosphate
CN1CCCC2=C1C=C(NC2=O)c3ccccc3	3GX	1-methyl-7-phenyl-2,3,4,6-tetrahydro-1,6-naphthyridin-5(1h)-one
CC[C@@H](C)c1ccccc1	3GY	(2r)-butan-2-ylbenzene
CCCCCCc1ccccc1	3GZ	hexylbenzene
CCCc1ccccc1	3H0	propylbenzene
C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)/C=C/C(C)=C/Cc2c(O)c(Cl)c(C)c(C=O)c2O	3H1	3-chloro-4,6-dihydroxy-2-methyl-5-{(2e,4e)-3-methyl-5-[(1r,2r,6r)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dien-1-yl}benzaldehyde
CCCCCc1ccccc1	3H2	pentylbenzene
C[C@H]1/C=C/C=C\CC/C=C/C(=O)O[C@H]1C(/C)=C/[C@H](C)C(=O)C[C@H](O)CC2CC(=O)NC(=O)C2	3H3	4-{(2r,5s,6e)-2-hydroxy-5-methyl-7-[(2r,3s,4e,6z,10e)-3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxooct-6-en-1-yl}piperidine-2,6-dione
COC1=CC[C@H](OC1=O)[C@@H](C)\C=C(C)\C=C/C=C\C(=O)N[C@H](C(=O)N\C=C/C[C@H](C\C=C/C)OC(N)=O)C(C)(C)C	3H4	(1z,4s,6z)-1-[(n-{(2z,4z,6e,8s)-8-[(2s)-5-methoxy-6-oxo-3,6-dihydro-2h-pyran-2-yl]-6-methylnona-2,4,6-trienoyl}-3-methy l-l-valyl)amino]octa-1,6-dien-4-yl carbamate
Cn1cc(C(=O)Nc2[nH]c3ccccc3n2)c(C)n1	3H5	n-(1h-benzimidazol-2-yl)-1,3-dimethyl-1h-pyrazole-4-carboxamide
Fc1ccc(cc1)c2n[nH]cc2C(=O)Nc3[nH]c4ccccc4n3	3H6	n-(1h-benzimidazol-2-yl)-3-(4-fluorophenyl)-1h-pyrazole-4-carboxamide
Nc1sc2cc(F)cc(F)c2n1	3H7	4,6-difluoro-1,3-benzothiazol-2-amine
Cc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4Cl)cn3)ccn1	3H8	3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1h-pyrazol-1-yl)-n-(2-methylpyridin-4-yl)benzamide
CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P]([O-])([O-])=O)n2cnc3c(N)ncnc23	3H9	(s)-3-hydroxyhexanoyl-coa
Nc1c(O)cccc1C(O)=O	3HA	3-hydroxyanthranilic acid
OC(=O)c1cccc(O)c1	3HB	3-hydroxybenzoic acid
C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	3HC	3-hydroxybutanoyl-coenzyme a
CO[C@@H]1[C@H](O)CO[C@H](CO)[C@H]1O	3HD	1,5-anhydro-3-o-methyl-d-mannitol
C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC2CC(=O)NC(=O)C2	3HE	4-{(2r)-2-[(1s,3s,5s)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione
CCCCN(CCCC)C(=O)n1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3)c4ccccc14	3HF	n~3~-{(1s,2r)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-n~1~,n~1~-dibutyl-1h-indole-1,3-dicarboxamide
OC(CC(O)=O)CC(O)=O	3HG	3-hydroxypentanedioic acid
CCCCN(C)C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cccc(OC)c3)c4cc(ccc14)C#N	3HH	n~1~-butyl-5-cyano-n~3~-{(1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-n~1~-methyl-1h-indole-1,3-dicarboxamide
CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccccc4O	3HI	(3r,5r)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-(1-methylethyl)-3-phenyl-1h-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
Cc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4)cn3)ccn1	3HJ	n-(2-methylpyridin-4-yl)-3-{4-[(phenylcarbamoyl)amino]-1h-pyrazol-1-yl}benzamide
COc1cc2c(Cc3c2[nH]nc3c4ccc(cc4)C#N)cc1OCCCN5CCOCC5	3HK	4-{7-methoxy-6-[3-(morpholin-4-yl)propoxy]-1,4-dihydroindeno[1,2-c]pyrazol-3-yl}benzonitrile
C[C@H](O)CC(O)=O	3HL	(3s)-3-hydroxybutanoic acid
Cc1ncc(cc1O)C(O)=O	3HM	5-hydroxy-6-methylpyridine-3-carboxylic acid
Cc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccc(F)cc4)cn3)ccn1	3HN	3-(4-{[(4-fluorophenyl)carbamoyl]amino}-1h-pyrazol-1-yl)-n-(2-methylpyridin-4-yl)benzamide
CCCCC[C@H](O)CC(O)=O	3HO	(3s)-3-hydroxyoctanoic acid
OC(=O)Cc1cccc(O)c1	3HP	3-hydroxyphenylacetate
Cc1ccc(NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4ccnc(C)c4)cc1	3HQ	3-(4-{[(4-methylphenyl)carbamoyl]amino}-1h-pyrazol-1-yl)-n-(2-methylpyridin-4-yl)benzamide
C[C@@H](O)CC(O)=O	3HR	(3r)-3-hydroxybutanoic acid
OC(=O)c1oc(cc1)c2ccc(c(Cl)c2)C(=O)NCc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O	3HS	5-[4-({[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1h-pyrazole-3-carboxylic acid
COc1ccc(cc1)n2cnc3ccc(cc23)C4=NNC(=S)O4	3HT	5-[1-(4-methoxyphenyl)-1h-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3h)-thione
N[C@@H](CN1C(=O)N(Cc2ccsc2C(O)=O)C(=O)c3cscc13)C(O)=O	3HU	(s)-1-(2'-amino-2'-carboxyethyl)-3-[(2-carboxythien-3-yl)methyl]thieno[3,4-d]pyrimidin-2,4-dione
OC(=O)c1oc(cc1)c2ccc3C(=S)N(CCc3c2)Cc4ccc(cc4)c5cc(nn5c6ccc(Cl)c(Cl)c6)C(O)=O	3HV	5-(4-{[6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoquinolin-2(1h)-yl]methyl}phenyl)-1-(3,4-dichlorophenyl)-1h-pyrazole-3-carboxylic acid
OC(=O)c1oc(cc1)c2ccc(CNC(=S)c3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O)cc2	3HW	5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]carbamothioyl}phenyl)-1-(3,4-dichlorophenyl)-1h-pyrazole-3-carboxylic acid
NCCN(O)C[C@@H](N)CCCNC(=N)N[N+]([O-])=O	3HX	(4s)-n-{4-amino-5-[(2-aminoethyl)(hydroxyamino]-pentyl}-n'-nitroguanidine
OCc1cccc(O)c1	3HY	3-(hydroxymethyl)phenol
CC(=O)N(Cc1ccc(cc1)c2oc(cc2)C(O)=O)Cc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O	3HZ	5-[4-({acetyl[4-(5-carboxyfuran-2-yl)benzyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1h-pyrazole-3-carboxylic acid
Nc1cc(cc2cc(cc(O)c12)[S](O)(=O)=O)[S](O)(=O)=O	3I0	4-amino-5-hydroxynaphthalene-2,7-disulfonic acid
O[C@@H]1C[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	3I2	d-3-deoxy-myo-inositol 1,4,6-trisphosphate
C[S](=O)(=O)c1cccc2c1[nH]cc2c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F	3I3	4-[7-(methanesulfonyl)-1h-indol-3-yl]-n-[(3s)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
NC(=O)[C@H](CO)NC(=O)CNOCc1ccc(cc1)[S](N)(=O)=O	3I4	(2s)-3-oxidanyl-2-[2-[(4-sulfamoylphenyl)methoxyamino]ethanoylamino]propanamide
Fc1ccc2[nH]cc(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c2c1	3I5	(3~{s},8~{a}~{s})-3-[(5-fluoranyl-1~{h}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
C[C@H](CO)Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)ncc1Br	3I6	4-((5-bromo-4-(prop-2-yn-1-ylamino)pyrimidin-2-yl)amino)benzenesulfonamide
[NH3+]CCCOc1cc(ccc1C(=O)Nc2ccccc2)c3c[nH]nc3	3I7	3-[2-(phenylcarbamoyl)-5-(1h-pyrazol-4-yl)phenoxy]propan-1-aminium
O[C@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O[P](O)(O)=O	3IA	l-scyllo-inositol 1,2,4-trisphosphate
OC(=O)CCCc1c[nH]c2ccccc12	3IB	3-indolebutyric acid
Oc1cc2[nH]ccc2cc1O	3ID	3h-indole-5,6-diol
COC[C@H](C)N	3IE	(2~{s})-1-methoxypropan-2-amine
CN1C(=O)[C@H](COc2ccc(cc12)C#CC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4	3IF	n-[(3s)-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4h-1,2,4-triazole-3-carboxamide
CCc1nc(N)nc(N)c1c2ccc3OC(C)(C)C(=O)N(CCNC(C)=O)c3c2	3IG	n-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4h-1,4-benzoxazin-4-yl]ethyl}acetamide
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1cc(C)on1)C(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)\C=C\C(=O)OCc3ccccc3	3IH	n-[(5-methylisoxazol-3-yl)carbonyl]alanyl-l-valyl-n~1~-((1r,2z)-4-(benzyloxy)-4-oxo-1-{[(3r)-2-oxopyrrolidin-3-yl]methyl}but-2-enyl)-l-leucinamide
COc1ccc(C(=O)N2CCC3(CC2)N(CN(CC(=O)NCCc4ccc(Cl)cc4Cl)C3=O)c5ccccc5)c(OC)c1	3II	n-[2-(2,4-dichlorophenyl)ethyl]-2-{8-[(2,4-dimethoxyphenyl)carbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide
COCCOC[C@H](C)OC[C@H](C)OC[C@@H](C)OC[C@@H](C)N	3IK	(2~{r})-1-[(2~{r})-1-[(2~{s})-1-[(2~{s})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-amine
O[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	3IL	3-(indol-3-yl) lactate
Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C	3IM	2,6-ditert-butyl-4-methyl-phenol
C[C@H]1CC[C@@H](O)[C@H]1NC(=O)[C@@H](C[C@H](O)CN2CCN(C[C@H]2C(=O)NC(C)(C)C)C(=O)c3cnc(N4CCN(C)CC4)c(Cl)n3)Cc5ccccc5	3IN	n-[2(s)-cyclopentyl-1(r)-hydroxy-3(r)methyl]-5-[(2(s)-tertiary-butylamino-carbonyl)-4-(n1-(2)-(n-methylpiperazinyl)-3-chloro-pyrazinyl-5-carbonyl)-piperazino]-4(s)-hydroxy-2(r)-phenylmethyl-pentanamide
OC(=O)C(=O)Cc1c[nH]c2ccccc12	3IO	3-(1h-indol-3-yl)-2-oxopropanoic acid
Nc1ncccc1OCc2ccccc2	3IP	3-(benzyloxy)pyridin-2-amine
C[C@H]1C[NH2+]CC(=C1)c2c[nH]c3ncccc23	3IQ	(3r)-3-methyl-5-(1h-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium
O=C(Nc1sccn1)[C@@H]2C[C@H]2c3ccccc3	3IR	(1~{r},2~{r})-2-phenyl-~{n}-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
Clc1ccc2NC(=O)Cc2c1	3IS	5-chloranyl-1,3-dihydroindol-2-one
CC(=C)C1=C(O)C(=O)C=CC=C1	3IT	2-hydroxy-3-(prop-1-en-2-yl)cyclohepta-2,4,6-trien-1-one
CN1C(=O)[C@H](COc2ccc(cc12)C#CC3CCOCC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4	3IU	n-[(3s)-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4h-1,2,4-triazole-3-carboxamide
CCCC/C=C/CCCCCCCCCC(O)=O	3IV	(11e)-hexadec-11-enoic acid
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	3IX	s-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenethioate
CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C/C=C\C\C=C/CCCCCCCC\C=C/C\C=C/CC	3IY	[(2~{r})-1-dodecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] (8~{z},11~{z},14~{z},24~{z},27~{z})-triaconta-8,11,14,24,27-pentaenoate
COCCOC[C@@H](C)OC[C@@H](C)OC[C@@H](C)N	3IZ	(2~{r})-1-[(2~{r})-1-[(2~{r})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-amine
OC(=O)c1oc(cc1)c2ccc(cc2)C(=S)NCc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O	3J0	5-{4-[({[4-(5-carboxyfuran-2-yl)phenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1h-pyrazole-3-carboxylic acid
Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(CO)cccc4C(=O)N3	3J1	8-(hydroxymethyl)-2-[4-(1-methyl-1h-pyrazol-4-yl)phenyl]quinazolin-4(3h)-one
CC(C)C1=C2[C@@H](O)[C@H]3OC(=O)[C@@]4(C)[C@@H](O)[C@H]5O[C@H]5[C@@](C)([C@@H]34)C2=CC(=O)O1	3J2	nagilactone c
N[S](=O)(=O)O[C@@H]1CCN(CC1)[S](=O)(=O)[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O	3J3	(1r)-1,5-anhydro-1-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-d-galactitol
N[S](=O)(=O)O[C@@H]1CCN(C1)[S](=O)(=O)[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O	3J4	(6s)-2,6-anhydro-6-{[(3r)-3-(sulfamoyloxy)pyrrolidin-1-yl]sulfonyl}-d-glucitol
C[C@H]1CN(CCN1C)c2cc(C)c(cn2)c3ccc(cc3)C4=Nc5c(CO)cccc5C(=O)N4	3J5	2-(4-{6-[(3s)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3h)-one
CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O	3J6	(3beta,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one
CC(C)(N)CNc1nc(nc2cnccc12)c3ccc4[nH]ncc4c3	3J7	n~1~-[2-(1h-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine
CN1c2ccccc2N=C3C(=O)C=CC=C13	3J8	5-methylphenazin-1(5h)-one
C[C@]12CCCO[C@@H]1[C@]3(COC(=N3)N)c4cc(ccc4O2)c5cccnc5F	3J9	(4r,4a's,10a'r)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'h-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine
Cn1cc(cn1)c2c[nH]c3ncnc(N4CCOCC4)c23	3JA	5-(1-methyl-1h-pyrazol-4-yl)-4-(morpholin-4-yl)-7h-pyrrolo[2,3-d]pyrimidine
Cc1onc(n1)[C@H]2CN(CCO2)c3ncnc4[nH]cc(c5cccc(c5)C#N)c34	3JB	3-{4-[(2r)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7h-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
Cc1nc(N)nc2C[C@@H](CC(=O)c12)c3ccccc3	3JC	(7s)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6h)-one
NC(=O)c1cccc2cn(nc12)c3ccc(cc3)[C@@H]4CCCNC4	3JD	2-{4-[(3s)-piperidin-3-yl]phenyl}-2h-indazole-7-carboxamide
c1ccc(cc1)C#C[P+](c2ccccc2)(c3ccccc3)c4ccccc4	3JE	triphenyl(phenylethynyl)phosphonium
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C	3JF	n-acetyl-3-methyl-l-valyl-(4r)-4-hydroxy-n-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-l-prolinamide
CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3ocnc3	3JG	(4r)-1-(3,3-dimethylbutanoyl)-4-hydroxy-n-[4-(1,3-oxazol-5-yl)benzyl]-l-prolinamide
CC(C)C[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C	3JH	n-acetyl-l-leucyl-3-methyl-l-valyl-(4r)-4-hydroxy-n-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-l-prolinamide
OC(=O)c1cc[n](O)cc1NC(=O)CCCc2ccccc2	3JI	3-(4-phenylbutanamido)pyridine-4-carboxylic acid
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C)C(C)(C)C	3JJ	n-acetyl-3-methyl-l-valyl-3-methyl-l-valyl-(4r)-4-hydroxy-n-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-l-prolinamide
Cc1ncoc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)CC(C)(C)C)cc2	3JK	(4r)-1-(3,3-dimethylbutanoyl)-4-hydroxy-n-[4-(4-methyl-1,3-oxazol-5-yl)benzyl]-l-prolinamide
OC(=O)CCCc1cccc(C(O)=O)c1C(O)=O	3JL	3-(3-carboxypropyl)benzene-1,2-dicarboxylic acid
OC(=O)CCc1cccc(C(O)=O)c1C(O)=O	3JM	3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid
OC(=O)C\C=C\c1cccc(C(O)=O)c1C(O)=O	3JN	3-[(1e)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxylic acid
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C	3JO	n-acetyl-l-phenylalanyl-3-methyl-l-valyl-(4r)-4-hydroxy-n-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-l-prolinamide
CC[C@H]1CN(CCOc2ccc(OC)c(OC)c2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4	3JP	(1s,5s,6r)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one
COc1ccc(OCCN2C[C@H]([C@@H](O)CO)[C@H]3CCC[C@H](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C2=O)cc1OC	3JQ	(1s,5s,6r)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1r)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
COc1ccc(OCCN2C[C@H]([C@H](O)CO)[C@H]3CCC[C@H](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C2=O)cc1OC	3JR	(1s,5s,6r)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1s)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
CC(=O)N1C[C@H](O)C[C@H]1C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C	3JS	(4r)-1-acetyl-4-hydroxy-l-prolyl-(4r)-4-hydroxy-n-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-l-prolinamide
CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3	3JT	(4r)-1-(3,3-dimethylbutanoyl)-4-hydroxy-n-[4-(1,3-thiazol-5-yl)benzyl]-l-prolinamide
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)CC(C)(C)C)cc2	3JU	(4r)-1-(3,3-dimethylbutanoyl)-4-hydroxy-n-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-l-prolinamide
Cc1cc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)ccc1c3scnc3	3JV	(4r)-1-(3,3-dimethylbutanoyl)-4-hydroxy-n-[3-methyl-4-(1,3-thiazol-5-yl)benzyl]-l-prolinamide
CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3ncnc4[nH]ccc34	3JW	baricitinib
C[C@H](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccc(cc5)[N+]([O-])=O	3JX	4'-[(2,3-dimethyl-5-{[(1s)-1-(4-nitrophenyl)ethyl]carbamoyl}-1h-indol-1-yl)methyl]biphenyl-2-carboxylic acid
COC(=O)[C@H](O[C@H]1CC[C@H](C1)N2C=C(C)C(=O)NC2=O)[P](O)(O)=O	3JY	[(1r)-2-methoxy-1-{[(1s,3r)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)cyclopentyl]oxy}-2-oxoethyl]phosphonic acid
CN(c1ccccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O	3JZ	n-methyl-n-{2-[({2-[(2-oxo-2,3-dihydro-1h-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]phenyl}methanesulfonamide
N[S](=O)(=O)N[C@@H](CCC(O)=O)C(O)=O	3K0	n-sulfamoyl-l-glutamic acid
OC1=CN=C(NC1=O)c2ccc(cc2)c3[nH]nnn3	3K1	5-hydroxy-2-[4-(1h-tetrazol-5-yl)phenyl]pyrimidin-4(3h)-one
C[C@@H](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccc(cc5)[N+]([O-])=O	3K2	4'-[(2,3-dimethyl-5-{[(1r)-1-(4-nitrophenyl)ethyl]carbamoyl}-1h-indol-1-yl)methyl]biphenyl-2-carboxylic acid
FC(F)(F)c1ccc2[nH]c(nc2c1)[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7NC(=O)CCc67)cc5[C@@H]34	3K3	5-({(1r,1as,6br)-1-[5-(trifluoromethyl)-1h-benzimidazol-2-yl]-1a,6b-dihydro-1h-cyclopropa[b][1]benzofuran-5-yl}oxy)-3,4-dihydro-1,8-naphthyridin-2(1h)-one
C[C@@H]1N[C@@H]1C(O)=O	3K4	(2s,3s)-3-methylaziridine-2-carboxylic acid
C[C@@H]1CO[C@@]2(C[C@@H]1OC(=O)\C=C\c3ccccc3)O[C@H]4C[C@H](CC[C@H]4[C@@]25CO5)C(=O)O[C@@H]6O[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@H]6O[C@@H]7O[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@H]7O	3K5	3-o-acetyl-2-o-(3-o-acetyl-6-deoxy-beta-d-glucopyranosyl)-6-deoxy-1-o-{[(2r,2's,3a'r,4''s,5''r,6's,7a's)-5''-methyl-4''-{[(2e)-3-phenylprop-2-enoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-pyran]-6'-yl]carbonyl}-beta-d-glucopyranose
C[C@@H]1Cn2ncc(c2CN1c3ccnc4[nH]ccc34)c5ccc(cc5)[S](=O)(=O)N(C)C	3K6	n,n-dimethyl-4-[(6r)-6-methyl-5-(1h-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
COc1ccc(cc1OC)c2n3nc(Cl)cc(N)c3nc2C	3K7	6-chloro-3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine
COc1ccc2c3CN4CCCC[C@@H]4Cc3c5cc(OC)c(OC)cc5c2c1	3K8	(14ar)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9h-dibenzo[f,h]pyrido[1,2-b]isoquinoline
COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc(cc4F)n5cccn5	3K9	1-[2-fluoro-4-(1h-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1h-pyrazol-5-yl)pyridazin-4(1h)-one
O[C@@H]1C[C@H](O[C@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O	3KA	1-(2-deoxy-5-o-phosphono-beta-l-erythro-pentofuranosyl)pyrimidine-2,4(1h,3h)-dione
COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4cccc(c4)C(F)(F)F	3KB	5-methoxy-3-(1-phenyl-1h-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1h)-one
Oc1ccc(c(Cl)c1)C2=Nc3ccccc3c4ccnc5[nH]cc2c45	3KC	3-chloro-4-(4h-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol
O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@H]([C@@H]1O)[C@@H]23	3KD	(1s,2s,12bs,12cs)-2,4,5,7,12b,12c-hexahydro-1h-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol
COc1ccc(Cn2nnc(n2)c3cccc(c3)C(=O)NCc4ccc(cc4)C(O)=O)cc1	3KE	4-{[({3-[2-(4-methoxybenzyl)-2h-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid
O[C@H]1C=C2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@H](O)[C@@H]1O	3KF	(2s,3r,4s,4ar)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro[1,3]dioxolo[4,5-j]phenanthridin-6(2h)-one
FC(F)(F)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4	3KG	3-(1-phenyl-1h-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1h)-one
Nc1sc(nn1)c2ccc3nn[nH]c3c2	3KH	5-(1h-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine
O[C@H](CCCCC(O)=O)[C@H](O)C/C=C/C#CC#CC=C	3KI	(6~{r},7~{r},9~{e})-6,7-bis(oxidanyl)hexadeca-9,15-dien-11,13-diynoic acid
CN(O)C(=N)NCCC[C@H](N)C(O)=O	3KJ	n~5~-(n-hydroxy-n-methylcarbamimidoyl)-l-ornithine
CC(C)(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	3KK	s-{(3r,5r,9r)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2-hydroxy-2-methylpropanethioate
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3KL	(5beta,9beta)-3-oxocholan-24-oic acid
NCC[C@H]1CCN(CC1)C(=O)[C@H](COc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3	3KM	3-({(2s)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[(naphthalen-2-ylsulfonyl)amino]-3-oxopropyl}oxy)benzenecarboximidamide
Nc1sc(nn1)c2cnccc2N	3KN	3-(5-amino-1,3,4-thiadiazol-2-yl)pyridin-4-amine
CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCN(C3)C(=O)CC4CCCC4)C1=O	3KO	(2e,5r)-5-(2-cyclohexylethyl)-5-{[(3r)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one
ClCC(Cl)CCl	3KP	1,2,3-trichloropropane
COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(=O)NCc3ccccc3)c1OC	3KQ	n-benzyl-2-{6-[(3,5-dichloropyridin-4-yl)acetyl]-2,3-dimethoxyphenoxy}acetamide
COCCN1CCC(CC1)(C(=O)N=O)[S](=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2	3KR	1-(2-methoxyethyl)-n-oxo-4-({4-[4-(trifluoromethoxy)phenoxy]phenyl}sulfonyl)piperidine-4-carboxamide
C[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O	3KS	n-acetyl-l-alanyl-n-[(1s,5r)-5-amino-1,5-dicarboxypentyl]-d-glutamine
CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCC[C@H](C3)NC4CCCC4)C1=O	3KT	(2e,5r)-5-(2-cyclohexylethyl)-5-{[(1s,3r)-3-(cyclopentylamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin-4-one
CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCC[C@H](C3)NC(=O)c4ccncc4)C1=O	3KU	n-[(1r,3s)-3-{[(2e,4r)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(O)=O)C(C)(C)CCC1	3KV	retinoic acid
CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCC[C@H](C3)Nc4ccc5ccccc5n4)C1=O	3KW	(2e,5r)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1s,3r)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one
OC1=C(C(=O)NC(=C1)CC2CCCCC2)c3ccccc3	3KX	6-(cyclohexylmethyl)-4-hydroxy-3-phenylpyridin-2(1h)-one
CC1(C)CCC(CC1)CC2=CC(=C(C(=O)N2)c3ccccc3)O	3KY	6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenylpyridin-2(1h)-one
C[C@@H]1CN(C)CC[C@@H]1c2cc3N4[C@H](C)C(=O)NN=C4COc3cc2c5ccccc5F	3KZ	(1r)-9-[(3s,4s)-1,3-dimethylpiperidin-4-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1h)-one
C[C@H]1N2C(=NNC1=O)COc3cc(c4ccccc4)c(cc23)N(C)C5(C)CN(C)C5	3L0	(1r)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1h)-one
Nc1ncnc2n(cnc12)[C@@H]3C[C@@H](O)[C@H](CO)O3	3L1	(2s,3r,5s)-5-(6-amino-9h-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol
C[C@@H]1CCOC(=O)\C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]35CO5	3L2	(4s,5r,10e,12z,16r,16as,17s,18r,19ar,23ar)-4-hydroxy-5,16a,21-trimethyl-4,5,6,7,16,16a,22,23-octahydro-3h,18h,19ah-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,9,14-trione
NC1=Nc2n(CCN(CCO/C=C/[P](O)(O)=O)\C=C\[P](O)(O)=O)c(Br)nc2C(=O)N1	3L3	[(e)-2-(2-{[2-(2-amino-8-bromo-6-oxo-1,6-dihydro-9h-purin-9-yl)ethyl][(e)-2-phosphonoethenyl]amino}ethoxy)ethenyl]phosphonic acid
NC1=Nc2n(CCN(CCOC[P](O)(O)=O)/C=C/[P](O)(O)=O)cnc2C(=O)N1	3L4	[(2-{[2-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)ethyl][(e)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic acid
NC1=NC(=O)c2ncn(CCN(CCOCC[P](O)(O)=O)CC[P](O)(O)=O)c2N1	3L5	(2-{[2-(2-amino-6-oxo-3,6-dihydro-9h-purin-9-yl)ethyl][2-(2-phosphonoethoxy)ethyl]amino}ethyl)phosphonic acid
NCCCN(CCn1cnc2C(=O)NC(=Nc12)N)CC[P](O)(O)=O	3L6	(2-{[2-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)ethyl](3-aminopropyl)amino}ethyl)phosphonic acid
O[P](O)(=O)CCN(CCO\C=C\[P](O)(O)=O)CCn1cnc2C(=O)NC=Nc12	3L7	(2-{[2-(6-oxo-1,6-dihydro-9h-purin-9-yl)ethyl](2-{[(e)-2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic acid
O[P](O)(=O)CCN(CCOC[P](O)(O)=O)CCn1cnc2C(=O)NC=Nc12	3L8	[(2-{[2-(6-oxo-1,6-dihydro-9h-purin-9-yl)ethyl](2-phosphonoethyl)amino}ethoxy)methyl]phosphonic acid
C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](Oc3c(O)cc(cc3O)C4=C(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O[C@@H]6O[C@H](COC(=O)\C=C\c7ccc(O)c(O)c7)[C@@H](O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)c9c(O)cc(O)cc9O4)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	3L9	montbretin a
CCCCCCCCCC(=O)CC(O)=O	3LA	3-oxododecanoic acid
CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@@H](CC=C)NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1=O)C2=CC(=O)[C@H](O)C=N2)c3csc(N)n3)C(O)=O	3LB	(3r,4s,7z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-[(5r)-5-hydroxy-4-oxo-4,5-dihydropyridin-2-yl]-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-3-(prop-2-en-1-yl)-9-oxa-2,5,8-triazaundec-7-en-11-oic acid
CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@@H](NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1=O)C2=NC=C(O)C(=O)C2)C=C)c3csc(N)n3)C(O)=O	3LC	(3s,4s,7z)-7-(2-amino-1,3-thiazol-4-yl)-3-ethenyl-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid
OC1=NNC(=CC1=O)CCc2ccccc2	3LD	3-hydroxy-6-(2-phenylethyl)pyridazin-4(1h)-one
C[C@H](NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1=O)C2=NC=C(O)C(=O)C2)[C@H](NC(=O)C(=N\OC(C)(C)C(O)=O)/c3csc(N)n3)C=O	3LE	(3s,4s,7z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl}sulfonyl)amino]-3,10,10-trimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid
COc1cc(CCC(O)=O)cc(OC)c1OC	3LF	3-(3,4,5-trimethoxyphenyl)propanoic acid
COc1ccccc1COCCCOc2ccc(cc2)N3[C@H](CNCC3=O)COc4ccc5n(CC(O)=O)ccc5c4	3LG	(5-{[(2r)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)-6-oxopiperazin-2-yl]methoxy}-1h-indol-1-yl)acetic acid
CCC(=O)Nc1cc(ccc1C)N2C(=O)C=Cc3cnc4ccc(cc4c23)c5c[nH]nc5	3LH	n-{2-methyl-5-[2-oxo-9-(1h-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1(2h)-yl]phenyl}propanamide
CNC(=O)c1cccc(C)c1Nc2nc(nc(n2)N3CSC[C@H]3C(=O)NCC(=O)NO)N4CCN(CC4)c5ccccc5Cl	3LI	(4r)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-n-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide
N[C@H]1[C@@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1O	3LJ	2-amino-2-deoxy-6-o-sulfo-alpha-d-glucopyranose
CC[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CCCN(C2)C(=O)[C@@H](N)C(C)C)[C@]3(C)[C@H](C)CC[C@]4(CCC(=O)[C@@H]34)[C@@H](C)[C@@H]1O	3LK	bc-3205
CC1(COC1)C#Cc2cnc3Oc4ccc(cc4[C@@]5(COC(=N5)N)c3c2)c6cccnc6F	3LL	(5s)-7-(2-fluoropyridin-3-yl)-3-[(3-methyloxetan-3-yl)ethynyl]spiro[chromeno[2,3-b]pyridine-5,4'-[1,3]oxazol]-2'-amine
CSC\C=C(NCc1c(O)c(C)ncc1CO[P](O)(O)=O)/C(O)=O	3LM	(2e)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-(methylsulfanyl)but-2-enoic acid
CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5	3LN	(4s)-2'-(2,2-dimethylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine
NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)cc(cc24)C5=CCOCC5)c6cccnc6F	3LO	(4s)-2'-(3,6-dihydro-2h-pyran-4-yl)-4'-fluoro-7'-(2-fluoropyridin-3-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine
Cc1ccc2n(C[C@@H](O)CNC3CCCCC3)c4CCCCc4c2c1	3LP	1-(cyclohexylamino)-3-(6-methyl-3,4-dihydro-1h-carbazol-9(2h)-yl)propan-2-ol
O=C1NC(=O)N(CCOc2ccccc2Oc3cccc4cc(ccc34)C#N)C=C1	3LQ	5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile
C[C@H](O)[C@H](O)C[C@@H](O)C(O)=O	3LR	3,6-dideoxy-l-arabino-hexonic acid
OC(=O)Cc1cc(sc1c2sc(cc2)c3sc(cc3CC(O)=O)c4sc(cc4)C(O)=O)c5sc(cc5)C(O)=O	3LS	3''',4'-bis(carboxymethyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene-5,5''''-dicarboxylic acid
C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O	3LT	(4r)-4-[[(2s)-2-[[(2r)-2-[(2r,3s,4r,5r,6r)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoic acid
OC(=O)[C@@H](NC(=O)[C@@H](c1ccccc1)[S](O)(=O)=O)[C@@H]2NC(=C(CS2)C[n+]3ccccc3)C(O)=O	3LU	1-({(2r)-4-carboxy-2-[(r)-carboxy{[(2r)-2-phenyl-2-sulfoacetyl]amino}methyl]-3,6-dihydro-2h-1,3-thiazin-5-yl}methyl)pyridinium
CCCN(CCC)Cc1cc(ccc1N2C(=O)CCC2(CO)CO)C(O)=O	3LV	4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(dipropylamino)methyl]benzoic acid
Brc1sc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1	3LW	(3s,5s,7s)-n-[(5-bromothiophen-2-yl)methyl]tricyclo[3.3.1.1~3,7~]decan-1-aminium
CCCCCCCCCCCCC=S	3LX	tridecanethial
CCCCCCCCCCCCCCCC(=O)N[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@@H](O)\C=C/CCCCCCCCCCCCC	3LY	[(~{z},2~{r},3~{s})-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate
CCc1ncccc1Oc2cc(Sc3ccccn3)cnc2NC(=O)NC	3LZ	1-{3-[(2-ethylpyridin-3-yl)oxy]-5-(pyridin-2-ylsulfanyl)pyridin-2-yl}-3-methylurea
Cc1cccc(C(O)=O)c1N	3M0	2-azanyl-3-methyl-benzoic acid
Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2ccccc2F	3M1	(3,4-dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone
CN1C(=NC(=O)/C1=C/c2cc(Br)c(O)c(Br)c2)N	3M2	(5z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-methyl-1,5-dihydro-4h-imidazol-4-one
Cc1[nH]nc(C)c1CCCOc2ccccc2F	3M3	4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1h-pyrazole
CCOc1ccccc1c2onc(n2)c3ccncc3	3M4	4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine
CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O	3M5	3-oxo-n-[(3s)-2-oxotetrahydrofuran-3-yl]decanamide
C[C@@H]1CN([C@@H](C)C(O)=O)C(=O)c2cccc(N[S](=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)C(=O)Nc4ccc(cc4)C(F)(F)F	3M6	(2s)-2-[(2s,3r)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-5(6h)-yl]propanoic acid
COc1cnc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@H](CCCCC\C=C/[C@@H]4C[C@]4(NC3=O)C(=O)N[S](=O)(=O)C5CC5)NC(=O)OC(C)(C)C)c6cc(Cl)ccc16	3M7	tert-butyl {(2r,4s,6s,12z,13as,14ar,16as)-2-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-14a-[(cyclopropanesulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
Oc1cc(F)c(C#N)c(SCC[S](O)(=O)=O)c1	3M8	2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid
ONC(=O)C[C@@H](Cc1ccc2ccccc2c1)n3nncc3CNC(=O)c4ccc(F)cc4	3M9	4-fluoro-n-({1-[(2r)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1h-1,2,3-triazol-5-yl}methyl)benzamide
C[n+]1cnc(N)c2nc[nH]c12	3MA	6-amino-3-methylpurine
COc1cccc(c1)C(N)=O	3MB	3-methoxybenzamide
C[N+]1=C(N)C=CNC1=O	3MC	3-methylcytosine
C[C@@H]([C@H](N)C(O)=O)C(O)=O	3MD	2s,3s-3-methylaspartic acid
CN(C)CCOCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O	3ME	2'-o-{2-[2-(dimethylamino)ethoxy]ethyl}-5-methyluridine 5'-(dihydrogen phosphate)
CO[C@@H]([C@H](O)[C@H](O)CO)C(=O)CO	3MF	3-o-methylfructose in linear form
CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	3MG	3-o-methyl-beta-d-glucopyranose
CC1=CC=CN(O)C1=S	3MH	1-hydroxy-3-methylpyridine-2(1h)-thione
OC(=O)c1ccc2nc(oc2c1)c3cc(Cl)cc(Cl)c3	3MI	2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
CCCCCCCCCCCC(=O)c1cc(O)c(O)c(O)c1	3MJ	1-(3,4,5-trihydroxyphenyl)dodecan-1-one
OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	3MK	beta-l-altropyranose
CC1=CC(=O)O[C@H]1CC(O)=O	3ML	[(2s)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid
CSCC[C@H](C(O)=O)[N+](C)(C)C	3MM	(1r)-1-carboxy-n,n,n-trimethyl-3-(methylsulfanyl)propan-1-aminium
C[C@@]1(N(Cc2cccc(c2)C#N)C(=O)N(CCCn3ccnc3)C1=O)c4cccc5ccccc45	3MN	3-({3-[3-(1h-imidazol-1-yl)propyl]-5-methyl-5-(1-naphthyl)-2,4-dioxoimidazolidin-1-yl}methyl)benzonitrile
CN1CCOC1=O	3MO	3-methyl-1,3-oxazolidin-2-one
Cc1cccnc1	3MP	3-methylpyridine
OCc1cc(on1)c2sccc2	3MQ	(5-thiophen-2-ylisoxazol-3-yl)methanol
CN(C1CCCCC1)C(=O)CC[C@@H](C2CCCCC2)N3Cc4cc(Oc5ccccc5)ccc4N=C3N	3MR	(4s)-4-(2-amino-6-phenoxyquinazolin-3(4h)-yl)-n,4-dicyclohexyl-n-methylbutanamide
CC(C)CCN1n2cccc2C(=C(C1=O)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O	3MS	n-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2h-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
C[n+]1cscc1	3MT	3-methylthiazolium ion
CN1C(=O)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O	3MU	3-methyluridine 5'-(dihydrogen phosphate)
CC[C@@H](C)C[C@@H](CC)C(C)C	3MV	(3r,5r)-3-ethyl-2,5-dimethylheptane
Nc1ccc(cc1)C(=O)N[C@@H](C(=O)NO)c2ccc(cc2)n3cccn3	3MW	4-amino-n-{(1r)-2-(hydroxyamino)-2-oxo-1-[4-(1h-pyrazol-1-yl)phenyl]ethyl}benzamide
CCCCCCCCCC(=O)c1cc(O)c(O)c(O)c1	3MX	1-(3,4,5-trihydroxyphenyl)decan-1-one
N[C@H](Cc1ccc(O)c(Cl)c1)C(O)=O	3MY	3-chloro-d-tyrosine
CCCCCCCCC(=O)c1ccc(O)c(O)c1O	3MZ	1-(2,3,4-trihydroxyphenyl)nonan-1-one
CCCCCC(=O)c1cc(O)c(O)c(O)c1	3N0	1-(3,4,5-trihydroxyphenyl)hexan-1-one
Cc1c(CC(O)=O)sc2ccc(Cl)cc12	3N1	(5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid
OC(=O)Cc1csc2ccc(Cl)cc12	3N2	(5-chloro-1-benzothiophen-3-yl)acetic acid
OC(=O)[C@@H]1Cc2ccccc2N1C(=O)OCc3ccccc3	3N3	(2s)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1h-indole-2-carboxylic acid
OC(=O)Cc1csc2ccc3ccccc3c12	3N4	naphtho[2,1-b]thiophen-1-ylacetic acid
OC(=O)[C@H]1Cc2ccccc2N1C(=O)OCc3ccccc3	3N5	(2r)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1h-indole-2-carboxylic acid
NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N2CC[C@@H](CC2)N3Cc4ccccc4NC3=O)C(=O)N5CCN(CC5)c6ccncc6	3N6	n-{(1s)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pentyl}-3,5-dibromo-nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3 (2h)-yl)piperidin-1-yl]carbonyl}-d-tyrosinamide
Cc1cc(Nc2cc([nH]n2)C3CC3)nc(Nc4ccc5[nH]ncc5c4)n1	3N7	n~4~-(5-cyclopropyl-1h-pyrazol-3-yl)-n~2~-1h-indazol-5-yl-6-methylpyrimidine-2,4-diamine
Oc1ccc(F)cc1O	3N8	4-fluorobenzene-1,2-diol
OO[C@@]1(O)C=C(F)C=CC1=O	3N9	(6s)-4-fluoro-6-hydroperoxy-6-hydroxycyclohexa-2,4-dien-1-one
OC(=O)Cn1cc(Cc2sc3c(F)cc(F)c(F)c3n2)c4ccccc14	3NA	{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1h-indol-1-yl}acetic acid
CCCCCCCC(=O)c1cc(O)c(O)c(O)c1	3NB	1-(3,4,5-trihydroxyphenyl)octan-1-one
N[C@H]1CC[C@H](CC1)C(=O)Nc2cc3C=CNC(=O)c3cc2Cl	3NC	cis-4-amino-n-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide
Clc1ccc(cc1)[C@@H]2CNC[C@H]2C(=O)Nc3cc4CC=NC(=O)c4cc3Cl	3ND	(3s,4r)-n-(7-chloro-1-oxo-1,4-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
FC(F)(F)c1cccc(c1)c2n[nH]c3NC(=O)C=C(c23)C(F)(F)F	3NE	4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6h-pyrazolo[3,4-b]pyridin-6-one
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	3NF	n-acetyl-l-tyrosine
OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24	3NG	5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
N[C@@H](O)O[C@@H]1Cc2ccccc2[C@@H]1[C@@H]3CN[C@](C[C@H](O)[C@H](Cc4ccccc4)NC(=O)O[C@H]5CCOC5)(Cc6ccccc6)C3=O	3NH	(3s)-tetrahydrofuran-3-yl (1r,2s)-3-[4-((1r)-2-{[(s)-amino(hydroxy)methyl]oxy}-2,3-dihydro-1h-inden-1-yl)-2-benzyl-3-oxopyrrolidin-2-yl]-1-benzyl-2-hydroxypropylcarbamate
[Ni+3]	3NI	nickel (iii) ion
FC1=CC(=O)OC(=O)C=C1	3NJ	4-fluorooxepine-2,7-dione
COc1ccc2cc(ccc2c1)C(=O)CC(C)=O	3NK	1-(6-methoxynaphthalen-2-yl)butane-1,3-dione
Clc1ccccc1NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4cnn(c4)[C@H]5CCNC5	3NL	3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1h-pyrazol-1-yl)-n-{1-[(3s)-pyrrolidin-3-yl]-1h-pyrazol-4-yl}benzamide
Cc1nc(sc1CCO[P](O)(O)=O)C(O)=O	3NM	4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid
OC(=O)CC[N+]([O-])=O	3NP	3-nitropropanoic acid
C[C@]12CC[C@H](O)C[C@@H]1/C(C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5)=N/O	3NQ	6-oxime-17-(3-pyridyl)-androst-16-en-3-ol
C[C@]12CC[C@H](O)CC1=C(C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5)C#N	3NR	6-cyano-17-(3-pyridyl)-androst-5,16-dien-3-ol
CC(C)[C@H](CC(=O)NCCn1c(C)nc2ccccc12)C(=O)N[C@H](CO)CC(O)=O	3NS	(3s)-4-hydroxy-3-{[(2s)-4-{[2-(2-methyl-1h-benzimidazol-1-yl)ethyl]amino}-2-(1-methylethyl)-4-oxobutanoyl]amino}butanoic acid
Cc1cccc(c1)[N+]([O-])=O	3NT	3-nitrotoluene
CC(C)c1n[nH]cc1c2ccnc(NC3CCN(C)CC3)n2	3NU	4-[3-(1-methylethyl)-1h-pyrazol-4-yl]-n-(1-methylpiperidin-4-yl)pyrimidin-2-amine
CC(C)c1n[nH]c(Cl)c1c2ccnc(Nc3ccc(cn3)N4CCNCC4)n2	3NV	4-[5-chloro-3-(1-methylethyl)-1h-pyrazol-4-yl]-n-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine
CCNC(=O)NCc1ccccc1c2cc(nc(NCCN(C)C)n2)c3sc(NC(C)C)nc3	3NW	1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-{2-[(1-methylethyl)amino]-1,3-thiazol-5-yl}pyrimidin-4-yl)benzyl]-3-ethylurea
C[C@]12CC[C@H](O)CC1=C(C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5)C(N)=O	3NX	3-hydroxy-17-(3-pyridyl)-androst-5,16-dien-6-amide
[O-][N+](=O)c1ccc2[nH]nnc2c1	3NY	5-nitro-1h-benzotriazole
COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(N)ncnc34)cc1	3NZ	3'-deoxy-3'-[(o-methyl-l-tyrosyl)amino]adenosine
Nc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c3cccc(c3)[N+]([O-])=O	3O0	{4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone
CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)[S](N)(=O)=O	3O1	tert-butyl 4-(4-sulfamoylphenoxy)butylcarbamate
COCCN1CCC(CC1)(C(=O)NO)[S](=O)(=O)c2ccc(OCCCn3nnc(n3)c4ccc(OC(F)(F)F)cc4)cc2	3O2	n-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2h-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide
N[C@@H](CCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O	3O3	n-[(3s)-3-amino-3-carboxypropyl]-l-glutamic acid
CC(=O)Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2	3O4	n-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide
NCCCCOc1ccc(cc1)[S](N)(=O)=O	3O5	4-(4-sulfamoyl-phenoxy)-butylammonium
Cn1nc(c(c1NC(=O)Nc2ccc(F)cc2)c3ccc(F)cc3)C(F)(F)F	3O6	1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)-1h-pyrazol-5-yl]urea
Oc1ccc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c12	3O7	1,4,5,8-tetrahydroxyanthracene-9,10-dione
Nc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12	3O8	1-amino-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione
OCCOCCNc1ccc(NCCOCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12	3OA	1,4-dihydroxy-5,8-bis{[2-(2-hydroxyethoxy)ethyl]amino}anthracene-9,10-dione
CN(C)C1=C(Oc2cc(Cl)cc(c2)C#N)C=C(CC(=O)N3CCc4ccccc4C3)NC1=O	3OB	3-chloro-5-({6-[2-(3,4-dihydroisoquinolin-2(1h)-yl)-2-oxoethyl]-3-(dimethylamino)-2-oxo-1,2-dihydropyridin-4-yl}oxy)benzonitrile
OC(=O)[C@@H]1CCCC(=O)C1	3OC	(1r)-3-oxocyclohexanecarboxylic acid
CC(=O)O[C@H]1[C@@H](O)[C@@H](O)O[C@H]1CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	3OD	(2s,3s,4r,5s)-2-({[(s)-{[(s)-{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-4,5-dihydroxytetrahydrofuran-3-yl acetate
C[C@@H](O)[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4sccc4C	3OE	4-(benzyloxy)-n-[(2s,3r)-3-hydroxy-1-{[(2s)-1-{[(3-methylthiophen-2-yl)methyl]amino}-1-oxo-4-phenylbutan-2-yl]amino}-1-oxobutan-2-yl]benzamide
O|[Fe+3]|O	3OF	hydrated fe (iii) ion, 2 waters coordinated
CCCCCCCCCC[C@H](OC(C)=O)[C@H]1CCCC(=O)O1	3OG	(1s)-1-[(2r)-6-oxotetrahydro-2h-pyran-2-yl]undecyl acetate
OCCC(O)=O	3OH	3-hydroxy-propanoic acid
OB1OCc2cc(Oc3ccc(C#N)c(c3)C#N)ccc12	3OJ	4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile
NCCNc1ccc(NCCN)c2C(=O)c3c(O)ccc(O)c3C(=O)c12	3OK	1,4-bis[(2-aminoethyl)amino]-5,8-dihydroxyanthracene-9,10-dione
CCCCC[C@@H](O)C=C	3OL	(3r)-oct-1-en-3-ol
CCCCC[C@H](O)C=C	3OM	(3s)-1-octen-3-ol
C\C(CO)=C/C=C/C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C	3ON	(3r)-3-hydroxy-8'-apocarotenol
CC(C)(C)NCCCNC(=O)c1cccc(Br)c1	3OO	3-bromo-n-[3-(tert-butylamino)propyl]benzamide
O(c1cccnc1)c2cccnc2	3OP	3,3'-oxydipyridine
C[C@](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2CCF)C#N)C(F)(F)F	3OQ	3-(2-fluoroethyl)-4-({4-[(2s)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile
OCCONC(=O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc3ccc(I)cc3F	3OR	3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-n-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide
OCCONC(=O)c1cc(\C=N\OCCO)c(F)c(F)c1Nc2ccc(cc2F)C#C	3OS	2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-n-(2-hydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzamide
COC1=CC(=CC=CC1=O)c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2	3OT	2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1h-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one
CN(C)c1ccc2C(=O)N(CCc2c1)c3cccc(c3CO)C4=CN(C)C(=O)C(=C4)Nc5ccc(cn5)C(=O)N6CCOCC6	3OU	6-(dimethylamino)-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-3,4-dihydroisoquinolin-1(2h)-one
CN(C)c1cc(F)c2C(=O)N(C=Cc2c1)c3cccc(c3CO)C4=CN(C)C(=O)C(=C4)Nc5ccc(cn5)C(=O)N6CCOCC6	3OV	6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2h)-one
CC(C)CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)[C@@H](NC(=O)c3cc(cc(c3)C(=O)N1)N(C)[S](C)(=O)=O)c4ccccc4)C(C)C	3OW	(2s,4s)-4-hydroxy-2-(1-methylethyl)-4-[(4s,13s)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-n-(2-methylpropyl)butanamide
CC(C)CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)[C@H](NC(=O)c3cc(cc(c3)C(=O)N1)N(C)[S](C)(=O)=O)c4ccccc4)C(C)C	3OX	(2s,4s)-4-hydroxy-2-(1-methylethyl)-4-[(4r,13s)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-n-(2-methylpropyl)butanamide
CCC(=O)N[C@H](C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)N[S](=O)(=O)C3CC3)Oc4nccc5ccc(Br)cc45	3OY	n-propanoyl-d-alanyl-(4r)-4-[(7-bromoisoquinolin-1-yl)oxy]-n-{(1r,2s)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-l-prolinamide
Cc1cc(CN2Cc3ccccc3[C@H]2C(=O)Nc4ccc(Cl)cc4Cl)ccc1OCC(O)=O	3OZ	[4-({(1s)-1-[(2,4-dichlorophenyl)carbamoyl]-1,3-dihydro-2h-isoindol-2-yl}methyl)-2-methylphenoxy]acetic acid
CN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5CCc6cc(cc(F)c6C5=O)C(C)(C)C#N)c4CO)nc2	3P0	2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile
Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc4ccc5ccccc5n4)nc12	3P1	8-[(quinolin-2-ylmethyl)amino]adenosine
Cc1onc(C)c1c2ccc(cc2)c3nc4cnccn4c3NC(C)(C)C	3P2	n-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine
C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO	3P3	n-[(1s,2r)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide
CCN1CC(C1)[n+]2[nH]c3C(=O)NC(=Nc3c2CC)c4cc(cnc4OCCC=C)C(O)=C	3P4	5-[2-(but-3-en-1-yloxy)-5-(1-hydroxyvinyl)pyridin-3-yl]-3-ethyl-2-(1-ethylazetidin-3-yl)-1,2,6,7a-tetrahydro-7h-pyrazolo[4,3-d]pyrimidin-7-one
O[C@H]1[C@H](Cc2ccc(O)c(Br)c2)C[S](=O)(=O)C[C@@H]1NCc3cccc(c3)C4CC4	3P5	(3s,4s,5r)-3-(3-bromo-4-hydroxybenzyl)-5-[(3-cyclopropylbenzyl)amino]tetrahydro-2h-thiopyran-4-ol 1,1-dioxide
C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn(c4)[C@@H]([C@H]5CCCC[S]5(=O)=O)c6ccccc6)c3C[C@@H]1C2(F)F	3P6	(4as,5ar)-n-{1-[(r)-[(2r)-1,1-dioxidotetrahydro-2h-thiopyran-2-yl](phenyl)methyl]-1h-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide
CO[C@@](NC(=O)[C@H](C(O)=O)c1ccc(O)cc1)(C=O)[C@H]2OCC(=C)C(=N2)C(O)=O	3P7	(2r)-2-[(1r)-1-{[(2r)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2h-1,3-oxazine-4-carboxylic acid
C[NH3+]	3P8	methylammonium ion
C[C@@H](O)CO[C@@H](C)CO[C@@H](C)CO	3P9	(2s)-2-{[(2s)-2-{[(2r)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol
OC(=O)CCC1CCCC1	3PA	3-cyclopentyl-propionic acid
C[C@H](CC(O)=O)O[P](O)(O)=O	3PB	(3r)-3-(phosphonooxy)butanoic acid
CCCCCC(=O)OC[C@H](CC[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC	3PC	(3s)-3,4-di-n-hexanoyloxybutyl-1-phosphocholine
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O[P](O)(O)=O)[C@@H](CO)O3	3PD	2-amino-9-(2-deoxy-3-o-phosphonopentofuranosyl)-1,9-dihydro-6h-purin-6-one
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC	3PE	1,2-distearoyl-sn-glycerophosphoethanolamine
CN1Cc2ccccc2NC1=O	3PF	3-methyl-3,4-dihydroquinazolin-2(1h)-one
O[C@H](CO[P](O)(O)=O)C(O)=O	3PG	3-phosphoglyceric acid
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC	3PH	1,2-diacyl-glycerol-3-sn-phosphate
CCC[C@H](O)OC[C@H](CO[P@@](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC	3PI	(1s)-2-(1-hydroxybutoxy)-1-{[(hydroxy{[(2r,3s,5r,6s)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]methyl}ethyl butyrate
C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@H]3CC[C@](CC3)(CCC(N)=O)c4ccccc4)C(F)(F)F	3PJ	n-[trans-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl]-n-cyclopropyl-4-[(1s)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
CCCCCC(=O)O[C@@H](C)COC(=O)CCCC	3PK	(2s)-1-(pentanoyloxy)propan-2-yl hexanoate
O=CCCc1ccccc1	3PL	3-phenylpropanal
CC(C)(C)OC[C@@H](N)C(O)=O	3PM	o-tert-butyl-d-serine
O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O	3PO	triphosphate
OC(=O)CC[P](O)(O)=O	3PP	3-phosphonopropanoic acid
C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O	3PQ	2-(4-chlorophenoxy)-n-{[(4r)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}acetamide
COc1ccc(NC(=O)c2cccc3c(N)nc(C)nc23)cn1	3PS	4-amino-n-(6-methoxypyridin-3-yl)-2-methylquinazoline-8-carboxamide
CCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC	3PT	(2r)-3-{[(s)-hydroxy{[(1s,2r,3r,4s,5s,6s)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate
Clc1ccc2oc(cc2c1)C(=O)NC[C@]3(NC(=O)NC3=O)c4sccn4	3PU	5-chloro-n-{[(4r)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide
Cn1ccnc1[C@]2(CNC(=O)c3oc4ccc(Cl)cc4c3)NC(=O)NC2=O	3PW	5-chloro-n-{[(4s)-4-(1-methyl-1h-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide
CC(C)O[C@H]1CCN[C@@H]1C(O)=O	3PX	(3s)-3-(propan-2-yloxy)-l-proline
OCC(=O)C(O)=O	3PY	3-hydroxypyruvic acid
COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccccc4)Cc5cncn5C)C#N	3PZ	(3r)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1h-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1h-1,4-benzodiazepine-7-carbonitrile
CCNc1cc(nc(N)n1)c2ccc3c(N)[nH]nc3c2	3Q0	6-(3-amino-2h-indazol-6-yl)-n~4~-ethylpyrimidine-2,4-diamine
Nc1[nH]nc2cc(ccc12)c3cc(nc(N)n3)N4CCOCC4	3Q1	6-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-2h-indazol-3-amine
C[C@@H]1COCCN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3	3Q2	6-{2-amino-6-[(3r)-3-methylmorpholin-4-yl]pyrimidin-4-yl}-2h-indazol-3-amine
Nc1[nH]nc2cc(ccc12)c3cc(nc(N)n3)N4CCO[C@@H](C4)C(=O)Nc5ccccc5	3Q3	(2s)-4-[2-amino-6-(3-amino-2h-indazol-6-yl)pyrimidin-4-yl]-n-phenylmorpholine-2-carboxamide
C[C@@H]1CC[C@@H](CN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)C(=O)Nc5ccccc5	3Q4	(3s,6r)-1-[2-amino-6-(3-amino-2h-indazol-6-yl)pyrimidin-4-yl]-6-methyl-n-phenylpiperidine-3-carboxamide
C[C@H]1CC[C@H](CN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)NC(=O)OC(C)(C)C	3Q5	tert-butyl {(3r,6s)-1-[2-amino-6-(3-amino-2h-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl}carbamate
C[C@@H]1C[C@H](CN(C1)c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)NC(=O)OC(C)(C)C	3Q6	tert-butyl {(3r,5r)-1-[2-amino-6-(3-amino-2h-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl}carbamate
C[As+](C)(C)CC([O-])=O	3Q7	(trimethylarsonio)acetate
CCC1=C(C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC/4=NC(=O)[C@@H](C)C/4=C/C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C	3Q8	3-[2-[[5-[[(3e,4s)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1h-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-4-methyl-1h-pyrrol-3-yl]propanoic acid
CCC1=C(C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4CC)C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C	3Q9	3-[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1h-pyrrol-2-yl]methyl]-4-methyl-1h-pyrrol-3-yl]propanoic acid
Nc1ncnc2c(CN3C[C@H](O)[C@@H](CCSCCOCCO)C3)c[nH]c12	3QA	(3r,4s)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-{[2-(2-hydroxyethoxy)ethyl]sulfanyl}ethyl)pyrrolidin-3-ol
CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O	3QB	lincomycin
CN(C)C(=O)N1C[C@H](c2cccc(O)c2)c3ccc(C)c(C)c3C1	3QC	(4r)-4-(3-hydroxyphenyl)-n,n,7,8-tetramethyl-3,4-dihydroisoquinoline-2(1h)-carboxamide
CCB(O)O	3QD	ethylboronic acid
NC1=Nc2n(C[C@H](COCC[P](O)(O)=O)OCC[P](O)(O)=O)cnc2C(=O)N1	3QE	{[(2r)-3-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)
NC1=Nc2n(CCN(CCN(CC[P](O)(O)=O)CC=O)CC[P](O)(O)=O)cnc2C(=O)N1	3QF	[2-([2-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)ethyl]{2-[(2-oxoethyl)(2-phosphonoethyl)amino]ethyl}amino)ethyl]phosphonic acid
O[P](O)(=O)CCN(CCN(CC[P](O)(O)=O)CC[P](O)(O)=O)CCn1cnc2C(=O)N=CNc12	3QG	[2-({2-[bis(2-phosphonoethyl)amino]ethyl}[2-(6-oxo-3,6-dihydro-9h-purin-9-yl)ethyl]amino)ethyl]phosphonic acid
C[C@@H](Nc1c(cnc2ccc(cc12)C#N)C(N)=O)c3ccc(C)cc3	3QH	6-cyano-4-[[(1r)-1-(4-methylphenyl)ethyl]amino]quinoline-3-carboxamide
Cc1ccnc(c1)N2C(=Nc3sc(C)c(C)c3C2=O)S	3QI	5,6-dimethyl-3-(4-methyl-2-pyridinyl)-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1h)-one
CCCCCC[B-](O)(O)O	3QJ	hexyl(trihydroxy)borate(1-)
CCCCCCCC[B-](O)(O)O	3QK	trihydroxy(octyl)borate(1-)
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]3CO[C@@H]1O3	3QL	n-[(1r,2s,3r,4r,5r)-2-[(2s,3r,4r,5s,6r)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanamide
C[C@H](Cc1ccccc1)N=O	3QM	[(2r)-2-nitrosopropyl]benzene
Cc1ccc(CO[P](O)(O)=O)c(C=NCCCC[C@H](N)C(O)=O)c1O	3QN	(e)-n~6~-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-l-lysine
C(c1ccccc1)c2ccncc2	3QO	4-benzylpyridine
Cc1ccc(CO[P](O)(O)=O)c(C=N[C@@H](CC(O)=O)C(O)=O)c1O	3QP	(e)-n-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-l-aspartic acid
CC(C)CN(Cc1ccc(F)cc1)[S](=O)(=O)c2ccc(NC3CCN(CC3)[S](C)(=O)=O)nc2	3QQ	n-(4-fluorobenzyl)-n-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide
OC[C@@H]1O[C@@H](OCc2cn(nn2)c3ccc4C(=O)N[S](=O)(=O)c4c3)[C@H](O)[C@@H](O)[C@@H]1O	3QR	[1-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-benzothiazol-6-yl)-1h-1,2,3-triazol-4-yl]methyl alpha-l-idopyranoside
COC1CCN(CC1)c2nccc(Nc3cc4n(ccc4cn3)C5CCCC5)n2	3QS	1-cyclopentyl-n-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1h-pyrrolo[3,2-c]pyridin-6-amine
Cn1cc(cn1)c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2	3QT	6-{[6-(1-methyl-1h-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl}quinoline
[O-][N+](=O)c1ccc(Cc2ccncc2)cc1	3QU	4-(4-nitrobenzyl)pyridine
Oc1ccc2C=C(C#N)C(=O)Oc2c1	3QV	7-hydroxy-2-oxo-2h-chromene-3-carbonitrile
COC1CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(cc4cn3)c5c[nH]nc5)n2	3QW	n-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1h-pyrazol-4-yl)-1h-pyrrolo[3,2-c]pyridin-6-amine
C[C@]1(F)CCC[C@H]1Nc2c3cccn3ncc2C(N)=O	3QX	4-{[(1r,2s)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[1,2-b]pyridazine-3-carboxamide
COC1CCN(CC1)c2nccc(Nc3cc4[nH]c(cc4cn3)c5c[nH]nc5)n2	3QY	n-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1h-pyrazol-4-yl)-1h-pyrrolo[3,2-c]pyridin-6-amine
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3QZ	(9beta)-17-hydroxypregn-4-ene-3,20-dione
COC1CCN(CC1)c2nccc(Nc3cc4nc([nH]c4cn3)c5c[nH]nc5)n2	3R0	n-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1h-pyrazol-4-yl)-3h-imidazo[4,5-c]pyridin-6-amine
C[C@@H](CO)Nc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1	3R1	2,6-dichloro-n-{2-[(2-{[(2s)-1-hydroxypropan-2-yl]amino}-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide
C[C@H]1C[C@@H](C[C@@H](O)[C@@H]1O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O	3R2	2'-deoxy-5'-o-[(r)-{[(r)-{[(1s,3r,4r,5s)-3,4-dihydroxy-5-methylcyclohexyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3,4-dihydrothymidine
O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(O)=O)O[P](O)(=O)N[P](O)(O)=O	3R3	[[[(2r,3r,4s,5r)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid
OC(=O)c1sc2cc(F)ccc2c1Cl	3R4	3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid
COc1ccc(OCc2cccnc2)c(C=O)c1	3R5	5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde
CSc1ccc(O)c(c1)C(O)=O	3R6	2-hydroxy-5-(methylsulfanyl)benzoic acid
OC(=O)c1ccc(C=C)cc1N[S](=O)(=O)c2ccccc2	3R7	4-ethenyl-2-[(phenylsulfonyl)amino]benzoic acid
OC(=O)[C@H]1CS[C@@H]2CS[C@@H](CS)N12	3R9	(3s,5s,7ar)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
O=C1N=C(Nc2ccccc2)N=C1Cc3ccc4OCOc4c3	3RA	5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4h-imidazol-4-one
CC(/C=C/C=C(C)\C=C\1CCCCc2ccccc\12)=C\C(O)=O	3RB	(2e,4e,6z,8e)-3,7-dimethyl-8-(6,7,8,9-tetrahydro-5h-benzo[7]annulen-5-ylidene)octa-2,4,6-trienoic acid
C(n1cc(nn1)c2c[nH]c3ncccc23)c4ccccc4	3RC	3-(1-benzyl-1h-1,2,3-triazol-4-yl)-1h-pyrrolo[2,3-b]pyridine
Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(CO[P](O)(O)=O)c(C=O)c1O	3RD	4-[(e)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid
CO[C@@H]1CC[C@H](CC1)N2C(=O)C(=Cc3c(C)nc(N)nc23)c4cc[nH]n4	3RE	2-amino-8-(trans-4-methoxycyclohexyl)-4-methyl-6-(1h-pyrazol-3-yl)pyrido[2,3-d]pyrimidin-7(8h)-one
Nc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1	3RF	n~2~-(4-aminophenyl)-n~4~-(5-cyclopropyl-1h-pyrazol-3-yl)quinazoline-2,4-diamine
OC(=O)CNc1ccccc1C(O)=O	3RG	2-[(carboxymethyl)amino]benzoic acid
Nc1ncc2C[C@@H](c3ccccc3)c4ccccc4c2n1	3RH	(6s)-6-phenyl-5,6-dihydrobenzo[h]quinazolin-2-amine
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C1	3RI	(3s,4r,5r,6s)-1-(2-hydroxyethyl)azepane-3,4,5,6-tetrol
C1CC(C1)c2[nH]nc(Nc3nc(Nc4ccc5nc[nH]c5c4)nc6ccccc36)c2	3RJ	n~2~-(1h-benzimidazol-6-yl)-n~4~-(5-cyclobutyl-1h-pyrazol-3-yl)quinazoline-2,4-diamine
O[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O	3RK	(3s,4r,5r,6s)-azepane-3,4,5,6-tetrol
COc1cc(OC)cc(/C=C/c2ccc(O)cc2)c1	3RL	pterostilbene
Nc1[nH]c(nn1)N2CCN(CCOc3ccc(Br)cc3)CC2	3RM	5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4h-1,2,4-triazol-3-amine
OCC1=CCCC1=O	3RN	2-(hydroxymethyl)cyclopent-2-en-1-one
OC(=O)C1=C(CCc2cccc(Cl)c2)C(=O)NC(=O)N1	3RO	5-[2-(3-chlorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
COc1cc(c(Cl)cc1Cl)c2cc(C)nc(N)n2	3RP	4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine
COc1cc(c(Cl)cc1Cl)c2nc(C)nc3[nH]cc(C#N)c23	3RQ	4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
COc1cc(c(Cl)cc1Cl)c2nc(C)nc3[nH]c(C)c(C#N)c23	3RR	4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
C[C@H](Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O)N[C@@H]4CCOC(C)(C)C4	3RS	(2r)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-n-[(4r)-2,2-dimethyltetrahydro-2h-pyran-4-yl]-2-methylpropanamide
C1CC(CCO1)Cc2cccc3nc(Nc4ccc5c([nH]nc5NC6CCOCC6)c4)nn23	3RT	n~3~-(tetrahydro-2h-pyran-4-yl)-n~6~-[5-(tetrahydro-2h-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1h-indazole-3,6-diamine
Nc1nc2ccccc2cc1CCC(=O)NCC3CCCCC3	3RU	3-(2-aminoquinolin-3-yl)-n-(cyclohexylmethyl)propanamide
OC(=O)c1cc(F)ccc1NC2=NC(=O)/C(S2)=C/c3cccc4ccccc34	3RV	5-fluoro-2-{[(5z)-5-(naphthalen-1-ylmethylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]amino}benzoic acid
CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c4c(N)ncnc14	3RW	[4-amino-7-(propan-2-yl)-7h-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methanone
CC(C)=CCCC(/C)=C/CNCCNC1C2CC3CC(C2)CC1C3	3RX	n-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-n'-[(1r,3s,5r,7r)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine
OC(=O)c1ccccc1NC2=NC(=O)C(=[SH]2)Cc3cccc4ccccc34	3RY	2-{[5-(naphthalen-1-ylmethyl)-4-oxo-4h-1lambda~4~,3-thiazol-2-yl]amino}benzoic acid
Cc1nc(N)c2cccc(C(=O)Nc3cc[nH]n3)c2n1	3RZ	4-amino-2-methyl-n-(1h-pyrazol-3-yl)quinazoline-8-carboxamide
CO\N=C(/C(=O)N[C@@H]([C@H]1SC[C@H](COC(N)=O)C(=N1)C(O)=O)C(O)=O)c2occc2	3S0	(2r,5s)-5-[(carbamoyloxy)methyl]-2-[(r)-carboxy{[(2z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
OCc1ccccc1c2ccc3C(=O)NC=Cc3c2	3S1	6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2h)-one
CNCCCCNC(=O)N1CC[C@@H](N[S](O)(=O)=O)[C@H]1C=O	3S2	[(2s,3r)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}pyrrolidin-3-yl]sulfamic acid
C[C@@H]1CS[C@@H](N=C1C(O)=O)[C@H](NC(=O)[C@H]([NH3+])c2ccccc2)C(O)=O	3S3	(1r)-2-({(r)-carboxy[(2r,5s)-4-carboxy-5-methyl-5,6-dihydro-2h-1,3-thiazin-2-yl]methyl}amino)-2-oxo-1-phenylethanaminium
C[C@@](CCO)(CC(O)=O)O[P](O)(O)=O	3S4	(3r)-5-hydroxy-3-methyl-3-(phosphonooxy)pentanoic acid
NC(=N)NCC[S](O)(=O)=O	3S5	taurocyamine
OC[C@@H](O)[C@@H]1O[C@@H](OCC=C)[C@H](O)[C@H]1O	3S6	prop-2-en-1-yl beta-d-galactofuranoside
O=C(NCC#N)OCc1ccccc1	3S9	benzyl (cyanomethyl)carbamate
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]3C=C(CO)[C@@H](O)[C@H](O)[C@H]3O	3SA	acarbose derived trisaccharide
Cc1cc(O)cc(O)c1/C=N/NC(=O)[C@@H](N)c2ccccc2	3SB	(2s)-2-amino-n'-[(1e)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-phenylethanehydrazide
Clc1cccc(c1Cl)c2cc(NCc3ccncc3)n4ncc(SC#N)c4n2	3SC	5-(2,3-dichlorophenyl)-n-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine
Cc1onc(c1)C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc3ccc(C)cc3	3SD	n~4~-(2,2-dimethylpropyl)-n~1~-{(2s)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-n~2~-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-l-aspartamide
FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3sccn3	3SE	4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one
FC(F)(F)CCCC(=O)N1CCC(CC1)c2onc(n2)c3sccn3	3SF	5,5,5-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one
COC(=O)c1ccc(F)c(NC(=O)c2cccc(c2)c3cc(ccc3CN)C(=O)Nc4ccncc4F)c1	3SG	methyl 3-[({2'-(aminomethyl)-5'-[(3-fluoropyridin-4-yl)carbamoyl]biphenyl-3-yl}carbonyl)amino]-4-fluorobenzoate
CCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1c3ccccc3	3SH	ethyl 2-[(3-chloro-4-methylphenyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
Cn1cc(c(COc2ccc(cc2)c3ccc4ccccc4n3)n1)C5=CN(C)C(=O)C=C5	3SJ	1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1h-pyrazol-4-yl)pyridin-2(1h)-one
Cc1ccccc1C(O)=O	3SK	2-methylbenzoic acid
O[C@@H](C[S](O)(=O)=O)C(O)=O	3SL	(2r)-3-sulfolactic acid
CNc1nc2[nH]c(cc2c3n(C)cnc13)c4cccc(CNC(=O)COC)n4	3SM	2-methoxy-n-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide
CC(=O)N1CCN(CC1)c2ccc(CN(C3CCC3)[S](=O)(=O)c4ccccc4)c(F)c2	3SN	n-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-n-cyclobutylbenzenesulfonamide
Cc1ncc(CO[P](O)(O)=O)c(\C=C\C(=O)Cc2c[nH]c3ccccc23)c1O	3SO	{5-hydroxy-4-[(1e)-4-(1h-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate
NC(=N)c1sc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cc1	3SP	n-(carboxymethyl)-3-cyclohexyl-d-alanyl-n-({5-[(e)-amino(imino)methyl]thien-2-yl}methyl)-l-prolinamide
Fc1ccc(cc1)c2c[nH]cn2	3SQ	4-(4-fluorophenyl)-1h-imidazole
CC(C)CCn1c(CN2CCN(CC2)C(=O)c3occc3)nc4N(C)C(=O)N(C)C(=O)c14	3SR	8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1h-purine-2,6-dione
OC(=O)CCSS	3SS	3-disulfanylpropanoic acid
CC(C)CCn1c(CN2CCC(CC2)C(N)=O)nc3N(C)C(=O)N(C)C(=O)c13	3ST	1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl]methyl}piperidine-4-carboxamide
OC(=O)/C(S)=C/c1c[nH]c2cc(Br)ccc12	3SU	(2z)-3-(6-bromo-1h-indol-3-yl)-2-sulfanylprop-2-enoic acid
CCC1=C(CCC(C)C)/C(CCC1)=C/[C@@H](C)CCC[C@H](C)CC(O)=O	3SV	(3s,7s,8e)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyloctanoic acid
CC(C)CCC1=C(CCC/C1=C\C(C)=C/C=C/C(C)=C/C(O)=O)C2CC2	3SW	(2e,4e,6z,8e)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid
CC(C)CN(Cc1ccc(cc1)N2CCN(CC2)C(C)=O)[S](=O)(=O)Cc3ccccc3	3SX	n-[4-(4-acetylpiperazin-1-yl)benzyl]-n-(2-methylpropyl)-1-phenylmethanesulfonamide
OCC(CO)(CO)CO	3SY	2,2-bis(hydroxymethyl)propane-1,3-diol
Nc1cccc(c1)[S](=O)(=O)N2CCCN(CC2)[S](=O)(=O)c3ccc4OCCOc4c3	3SZ	3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline
COc1ccc(Br)cc1\C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O	3T0	(5z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione
COc1cc(cc(Cl)c1O)[C@@H]2Nc3ccccc3NC4=C2C(=O)C[C@H](C4)c5ccccc5	3T1	(3s,11s)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1h-dibenzo[b,e][1,4]diazepin-1-one
CC(C)CCC\1=C(CCCC\1=C\C(C)=C/C=C/C(C)=C/C(O)=O)C(C)C	3T2	(2e,4e,6z,8e)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid
N(|[Ru]|1|23(|S4CCS|1CCS|2CC4)|n5cc(F)cc6c5c7n3c8ccc(O)cc8c7c9C(=O)NC(=O)c69)CS	3T3	[(amino-kappan)methanethiolato](3-fluoro-9-hydroxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6h,12h)-dionato-kappa~2~n,n')(1,4,7-trithionane-kappa~3~s~1~,s~4~,s~7~)ruthenium
OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(C#N)c(c2)[N+]([O-])=O	3T4	{5-chloro-2-[(4-cyano-3-nitrobenzyl)carbamoyl]phenoxy}acetic acid
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[P](O)(O)=O	3T5	(11alpha,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate
N[S](=O)(=O)c1sc(nn1)N(Cc2cn(nn2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Cc4cn(nn4)c5ccccc5	3T7	2-({[1-(beta-d-glucopyranosyl)-1h-1,2,3-triazol-4-yl]methyl}[(1-phenyl-1h-1,2,3-triazol-4-yl)methyl]amino)-5-sulfamoyl-1,3,4-thiadiazole
CNC(=O)c1ccc2c(OCCc3cc(sc23)C(=O)N(C)c4ccc(cc4Cl)C(=O)N5CCN(C)CC5)c1	3T8	n~2~-{2-chloro-4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-n~2~,n~8~-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide
COc1cc(ccc1O)c2ccc3c([nH]nc3n2)c4ccccc4	3T9	2-methoxy-4-(3-phenyl-2h-pyrazolo[3,4-b]pyridin-6-yl)phenol
CN(C)CCCc1cnc(C)c(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4c3n2)c1	3TA	9-chloro-2-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-5,7-dihydro-6h-pyrimido[5,4-d][1]benzazepine-6-thi one
N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO[P](O)(O)=O)\C=C\2CCC[C@H]\2C(=O)N[C@@H](CCCNC(N)=N)C(N)=O	3TB	n-[(1e,2r)-1-[(2r)-2-{[(2s)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}cyclopentylidene]-3-(phosphonooxy)propan-2-yl]-l-phenylalaninamide
NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO)O2	3TC	4-amino-1-[(2r,5s)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1h)-one
CN1C(=O)NC=C([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O	3TD	(1s)-1,4-anhydro-1-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-o-phosphono-d-ribitol
Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc4ccccc34)cn2)n1	3TE	2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-n-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC\C=C/CCCCCC	3TF	(2s)-1-(alpha-d-glucopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl (11z)-octadec-11-enoate
O=C(CC(c1ccccc1)c2ccccc2)Cn3ccnc3	3TG	1-(1h-imidazol-1-yl)-4,4-diphenylbutan-2-one
Clc1sc2[nH]c(cc2c1)C(=O)N[C@@H]3Cc4ccccc4NC3=O	3TH	2-chloro-n-[(3r)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6h-thieno[2,3-b]pyrrole-5-carboxamide
Oc1ccc(cc1)N=Cc2c(O)ccc3ccccc23	3TI	1-{(e)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol
CCN1CN[S](=O)(=O)c2cc(F)ccc12	3TJ	4-ethyl-7-fluoro-3,4-dihydro-2h-1,2,4-benzothiadiazine 1,1-dioxide
Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3ccccc3)cn2)n1	3TK	n-(5-benzyl-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc4ccccc4)C(C)C	3TL	benzyl [(1s,4s,7s,8r,9r,10s,13s,16s)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate
COc1cc2c(cc1c3cc(\C=C\C(O)=O)ccc3O)C(C)(C)CCC2(C)C	3TN	(2e)-3-[4-hydroxy-3-(3-methoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]acrylic acid
CN(Cc1occc1)Cc2cccc(CCc3cccnc3N)c2	3TO	3-[2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)ethyl]pyridin-2-amine
C[C@@H]([C@H](N)C(=O)N1CCCC1)c2onc(n2)c3ccc(cc3)[S](C)(=O)=O	3TP	(2s,3s)-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-oxo-1-pyrrolidin-1-ylbutan-2-amine
CC(C)CN1CCC(CC1)[S@](=O)c2ccc(CNC(=O)c3oc4cnccc4c3)cc2	3TQ	n-(4-{(s)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide
Nc1n[nH]cn1	3TR	3-amino-1,2,4-triazole
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](OCc5ccc(Cl)cc5)[C@H](O)[C@H]4N)[C@H](N)[C@@H](O)[C@@H]1O	3TS	(2s,3s,4r,5r,6r)-2-(aminomethyl)-5-azanyl-6-[(2r,3s,4r,5s)-5-[(1r,2r,3s,5r,6s)-3,5-bis(azanyl)-2-[(2s,3r,4r,5s,6r)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxane-3,4-diol
NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2	3TT	[[[[(2r,5s)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid
NC1=Nc2sc3cccc(CNc4ccc5c(CN([C@@H](CCC(O)=O)C(O)=O)C5=O)c4)c3c2C(=O)N1	3TU	(2s)-2-(5-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}-1-oxo-1,3-dihydro-2h-isoindol-2-yl)pentanedioic acid
CCCSc1c(F)c(F)c(c(F)c1F)[S](N)(=O)=O	3TV	2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide
COCCOc1ccc2nc(ccc2c1)c3cn(nn3)c4ccc(O)cc4	3TW	4-{4-[6-(2-methoxyethoxy)quinolin-2-yl]-1h-1,2,3-triazol-1-yl}phenol
Oc1ccc(cc1)n2cc(nn2)c3ccc4ccccc4n3	3TX	4-[4-(quinolin-2-yl)-1h-1,2,3-triazol-1-yl]phenol
N[C@@H](CC1=CC(=N\NCc2ccccc2)/C(=CC1=O)O)C(O)=O	3TY	3-(phenylhydrazono)-l-tyrosine
NC1=Nc2sc3cccc(CNc4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3c2C(=O)N1	3TZ	n-[(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}phenyl)carbonyl]-l-glutamic acid
NC(=N)NCc1ccc(CC(O)=O)cc1	3U0	2-[4-(carbamimidamidomethyl)phenyl]ethanoic acid
Fc1cccc(F)c1c2ccc3[nH]nc(c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2	3U1	3-{6-[(4r)-6-azaspiro[2.5]oct-4-yloxy]pyrazin-2-yl}-5-(2,6-difluorophenyl)-1h-indazole
C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)C[C@@H]1NC(=O)c2ccccc2	3U2	n-[(1s,2r,3r,4s,5r)-3,4,5-trihydroxy-2-methylcyclohexyl]benzamide
C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)C[C@@H]1NC(C)=O	3U3	n-[(1s,2r,3r,4s,5r)-3,4,5-trihydroxy-2-methylcyclohexyl]acetamide
OC(=O)c1ccccc1F	3U4	2-fluorobenzoic acid
Nc1sc(cn1)c2ccc3n[nH]c(c4cnc5ccccc5c4)c3c2	3U5	5-[3-(quinolin-3-yl)-2h-indazol-5-yl]-1,3-thiazol-2-amine
Nc1sc(nn1)c2ccc3[nH]cc(c4cccc(NC5CCCC5)n4)c3c2	3U6	6-[5-(5-amino-1,3,4-thiadiazol-2-yl)-1h-indol-3-yl]-n-cyclopentylpyridin-2-amine
OC(=O)CCCOc1ccc(C(=O)CCc2[nH]ccn2)c(Cl)c1Cl	3U7	4-{2,3-dichloro-4-[3-(1h-imidazol-2-yl)propanoyl]phenoxy}butanoic acid
OC(=O)CCCOc1ccc(cc1Cl)C(=O)CCc2[nH]ccn2	3U8	4-{2-chloro-4-[3-(1h-imidazol-2-yl)propanoyl]phenoxy}butanoic acid
COc1ccc(F)cc1[C@@H](C)Oc2cc(cnc2N)c3cnnn3C	3U9	3-[(1r)-1-(5-fluoro-2-methoxyphenyl)ethoxy]-5-(1-methyl-1h-1,2,3-triazol-5-yl)pyridin-2-amine
OC[C@@H](O)[C@@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(F)(F)C1(F)F	3UA	(2r,5s)-5-[(1r)-1,2-dihydroxyethyl]-3,3,4,4-tetrafluorotetrahydrofuran-2-yl [(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
CC(C)O[P](O)(=O)[C@H](C)NC(=O)OCc1ccccc1	3UB	propan-2-yl hydrogen (s)-[(1r)-1-{[(benzyloxy)carbonyl]amino}ethyl]phosphonate
OC[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(F)(F)C(F)(F)[C@H]1O	3UC	[(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,5s,6r)-3,3,4,4-tetrafluoro-5-hydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl dihydrogen diphosphate (non-preferred name)
COc1cc(NC(=O)C[C@@]2(C)C[C@@H]([C@H](N([C@H](C[S](=O)(=O)C(C)(C)C)C3CC3)C2=O)c4ccc(Cl)c(F)c4)c5cccc(Cl)c5)ccc1C(O)=O	3UD	4-({[(3r,5r,6s)-1-[(1s)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methoxybenzoic acid
Cc1cc(ccc1[N+]([O-])=O)C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4	3UE	[4-(diphenylmethyl)piperazin-1-yl](3-methyl-4-nitrophenyl)methanone
N[S](=O)(=O)c1ccc(SCCO)cc1	3UF	4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
N[S](=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F	3UG	2,3,5,6-tetrafluoro-4-(piperidin-1-yl)benzenesulfonamide
OC(=O)COc1ccc(cc1C(=O)NCc2cccc(c2)[N+]([O-])=O)c3ccccc3	3UH	({3-[(3-nitrobenzyl)carbamoyl]biphenyl-4-yl}oxy)acetic acid
CC[S](=O)(=O)c1ccc(Cl)cc1CNC(=O)c2cc(OC(F)(F)F)cc(c2)N3CCNCC3	3UI	n-[(5-chloranyl-2-ethylsulfonyl-phenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyloxy)benzamide
Cc1cn(CCN2CCN(CC2)c3ccccc3c4cc(cc(c4)C(=O)NCCCN5CCCC5)C#N)c6ccccc16	3UJ	5-cyano-2'-{4-[2-(3-methyl-1h-indol-1-yl)ethyl]piperazin-1-yl}-n-[3-(pyrrolidin-1-yl)propyl]biphenyl-3-carboxamide
Nc1ccccc1C(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	3UK	5'-o-[(s)-[(2-aminobenzoyl)oxy](hydroxy)phosphoryl]adenosine
FC(F)(F)c1ccc(N2CCCCC2)c(NC(=O)c3ccncc3)c1	3UL	n-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]-4-pyridinecarboxamide
C[C@@H]1[C@@H]2C[C@@H](O)[C@]3(O)[C@](C)(CCC[C@]3(C)C(O)=O)[C@H]2CC=C1C=C	3UM	(5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid
CCOC(=O)C(CCNC(=O)OC(C)(C)C)(Cc1ccc(N[S](O)(=O)=O)cc1)C(=O)OCC	3UN	(4-{4-[(tert-butoxycarbonyl)amino]-2,2-bis(ethoxycarbonyl)butyl}phenyl)sulfamic acid
COc1ccncc1NC(=O)c2ccnc(NC(=O)C3CC3)c2	3UO	2-[(cyclopropylcarbonyl)amino]-n-(4-methoxypyridin-3-yl)pyridine-4-carboxamide
O=C(Nc1cc(ccn1)C(=O)Nc2cnccc2c3ccccc3)C4CC4	3UP	2-[(cyclopropylcarbonyl)amino]-n-(4-phenylpyridin-3-yl)pyridine-4-carboxamide
[Ru+]|12|3|4|5|6|7|8|9(|C%10=C|1C2C|3=C|4%10)|C%11=C|5c%12|6ccccc|7%12C|8=C|9%11	3UQ	[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,4a,8a-eta)-naphthalene]ruthenium(1+)
N[C@H]1CCCN(C1)c2cncc(n2)c3[nH]nc4ccc(cc34)c5c(F)cccc5F	3UR	(3s)-1-{6-[5-(2,6-difluorophenyl)-2h-indazol-3-yl]pyrazin-2-yl}piperidin-3-amine
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(NCCCCNC(C)=O)ncnc34	3US	n-[4-(acetylamino)butyl]-5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine
NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)C5=CCCOC5)c6cccnc6F	3UT	(5s)-3-(5,6-dihydro-2h-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine
CN1C(=N[C@@]2([C@H]3OCCC[C@@H]3Oc4ccc(cc24)c5cccnc5F)C1=O)N	3UW	(4s,4a's,10a'r)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-2'h-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1h)-one
CN1C(=N[C@@]2([C@@H]3OCCC[C@@]3(C)Oc4ccc(cc24)c5cccnc5F)C1=O)N	3UX	(4s,4a'r,10a's)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'h-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1h)-one
C[C@@]12CCCO[C@H]1[C@]3(COC(=N3)N)c4cc(ccc4O2)c5cccnc5F	3UY	(4r,4a'r,10a's)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'h-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine
COc1cc(CCNC(=O)[C@@H](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C	3UZ	(2s)-2-(4-chlorophenyl)-n-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide
OC[C@@H](O)CONC(=O)c1oc2ccncc2c1Nc3ccc(I)cc3F	3V0	n-{[(2r)-2,3-dihydroxypropyl]oxy}-3-[(2-fluoro-4-iodophenyl)amino]furo[3,2-c]pyridine-2-carboxamide
Cc1nc(Cl)sc1C(=O)Nc2cccc(Oc3ccc(NC(=O)\C(C#N)=C(/O)C4CC4)cc3)c2	3V1	2-chloro-n-[3-(4-{[(2z)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enoyl]amino}phenoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CC[C@H](N)[P](O)(O)=O	3V2	[(1r)-1-aminopropyl]phosphonic acid
NCCOCCOCCOCCOCCC(O)=O	3V3	1-amino-3,6,9,12-tetraoxapentadecan-15-oic acid
CC1=CC[C@H]2[C@@H](C1)C2(C)C	3V4	(+)-3-carene
CC(=O)[C@H](C=O)[C@@H]1C[C@H](SCNCN)[C@H](N1)C(O)=O	3V5	(3s,5s)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2s)-1,3-dioxobutan-2-yl]-l-proline
C[C@H](N)C(=O)N[C@@H]1[C@@H]2[C@@H](O)[C@H](C)CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O	3V6	bactobolin a
OCCCn1cc(CO)nn1	3V7	3-[4-(hydroxymethyl)-1h-1,2,3-triazol-1-yl]propan-1-ol
OC(=O)CCc1cn(nn1)[C@@H]2CN[C@@H](C2)C(O)=O	3V8	(4s)-4-[4-(2-carboxyethyl)-1h-1,2,3-triazol-1-yl]-l-proline
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1	3V9	n-(1,3-benzodioxol-5-ylmethyl)-n~3~-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
OC[C@@H](O)[C@H](O)CO	3VB	d-threitol
C[C@H](Nc1ncnc2[nH]cnc12)c3cc4ccc(F)cc4nc3c5ccccn5	3VC	n-{(1s)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl}-9h-purin-6-amine
C[C@H](Nc1ncnc2[nH]cnc12)c3cc4cccc(Cl)c4nc3c5cccc(F)c5	3VD	n-{(1s)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9h-purin-6-amine
C[C@H](Nc1ncnc2[nH]cnc12)c3cc4cccc(Cl)c4nc3c5cccnc5C	3VE	n-{(1s)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9h-purin-6-amine
COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCc3ccnc(n3)C#N	3VF	n-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide
CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@@H]6C=C[C@H]7C=C[C@H](N7C(=O)[C@@H]56)C(O)=O	3VH	 (3ar,5as,8s,10as)-1-[(3s,6r,8as)-1'-[(2s)-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-10-oxidanylidene-2,3,3a,5a,8,10a-hexahydrodipyrrolo[3,2-b:3',1'-f]azepine-8-carboxylic acid
O\N=C\c1cc[n+](C[n+]2ccc(cc2)\C=N\O)cc1	3VI	1,1'-methylenebis{4-[(e)-(hydroxyimino)methyl]pyridin-1-ium}
COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCC(=O)NCC=N	3VJ	3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-n-(2-{[(2z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide
CCN[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCCC[S](C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1	3VK	n-[(2s)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-l-valyl-n-[3-(methylsulfonyl)propyl]glycinamide
CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3[C@H]1C(=O)OC	3VL	methyl (1r,2r,4s)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-l-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3cc(ccn3)c4ccc5c(N)[nH]nc5c4	3VM	trans-n-{(1s)-1-[4-(3-amino-2h-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide
NCCCC[C@@](N)(CC[C@](N)(CCCCN)C(O)=O)C(O)=O	3VN	(2r,5r)-2,5-diamino-2,5-bis(4-aminobutyl)hexanedioic acid
NC1=N[C@]2(COCC[C@H]2CS1)c3ccc(F)cc3F	3VO	(4ar,8as)-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c3ccc(F)cc3F	3VP	(4ar,6r,8as)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
NC(=O)c1sc(cc1)c2ccccn2	3VQ	5-(pyridin-2-yl)thiophene-2-carboxamide
CNCc1ccc(Cn2cccn2)cc1	3VR	n-methyl-1-[4-(1h-pyrazol-1-ylmethyl)phenyl]methanamine
NC(=O)c1ccc(cc1)n2ccnc2	3VS	4-(1h-imidazol-1-yl)benzamide
Cc1c(C)c2[C@@H](CC(O)=O)OB(O)c2cc1Oc3cnccn3	3VT	[(3r)-1-hydroxy-4,5-dimethyl-6-(pyrazin-2-yloxy)-1,3-dihydro-2,1-benzoxaborol-3-yl]acetic acid
Cc1c(C)c2[C@@H](CC(O)=O)OB(O)c2cc1Oc3snc(N)n3	3VU	{(3r)-6-[(3-amino-1,2,4-thiadiazol-5-yl)oxy]-1-hydroxy-4,5-dimethyl-1,3-dihydro-2,1-benzoxaborol-3-yl}acetic acid
CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	3VV	s-{(3r,5r,9r)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9z)-octadec-9-enethioate (non-preferred name)
O=C(C1CCNCC1)c2ccccc2	3VW	phenyl(piperidin-4-yl)methanone
CC(=O)Nc1ccc2C(=O)C=Cc2c1	3VX	n-(1-oxo-1h-inden-5-yl)acetamide
Cn1cc(CC(O)=O)c2ccccc12	3VY	(1-methyl-1h-indol-3-yl)acetic acid
CC(C)c1ccc(Cn2cc(CC(O)=O)c3ccc(cc23)c4cc(N)cc(N)c4)cc1	3VZ	{6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1h-indol-3-yl}acetic acid
NCc1ccc(Cn2cc(Cl)cn2)cc1	3W1	1-{4-[(4-chloro-1h-pyrazol-1-yl)methyl]phenyl}methanamine
CC(C)(C)n1cc2OC3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(=O)c2n1	3W2	2'-tert-butyl-1-(2h-indazol-5-ylcarbonyl)-2'h-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'h)-one
N[S](=O)(=O)c1ccc(OCC=C)cc1	3W3	4-(allyloxy)benzenesulfonamide
O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)N[C@@H]5CCC[S](=O)(=O)C5)cc3	3W4	n-[(3r)-1,1-dioxidotetrahydro-2h-thiopyran-3-yl]-4-(4-{[(3s)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide
O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)N[C@H]5CCC[S](=O)(=O)C5)cc3	3W5	n-[(3s)-1,1-dioxidotetrahydro-2h-thiopyran-3-yl]-4-(4-{[(3s)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide
CCCOc1ccc(cc1)[S](N)(=O)=O	3W6	4-propoxybenzenesulfonamide
CC(C)n1ncc2CC3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(=O)c12	3W7	1'-(2h-indazol-5-ylcarbonyl)-1-(propan-2-yl)-1,4-dihydrospiro[indazole-5,4'-piperidin]-7(6h)-one
CCOc1ccc(cc1)[S](N)(=O)=O	3W8	4-ethoxybenzenesulfonamide
CCN(CC)c1ccc(C=O)cc1	3W9	4-(diethylamino)benzaldehyde
Nc1ncnc2NC=CC(=O)c12	3WA	4-aminopyrido[2,3-d]pyrimidin-5(8h)-one
[Ru].Cc1cc(C)c2nc3c4cccnc4c5ncccc5c3nc2c1.c6cnc7c(ccc8nccnc78)n6.c9cncc(cccnccnc)n9	3WB	(10,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~n~4~,n~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~n~1~,n~10~)]ruthenium
Cc1cc(nc2ccccc12)N3CCNCC3	3WC	4-methyl-2-(piperazin-1-yl) quinoline
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)c3sccn3)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C	3WD	2-methyl-l-alanyl-n-[(3r,4s,5s)-3-methoxy-1-{(2s)-2-[(1r,2r)-1-methoxy-2-methyl-3-oxo-3-{[(1s)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-n-methyl-l-valinamide
Brc1c2ccccc2n3[C@@H]4NC(=N)N[C@@]45CCCN5C(=O)c13	3WE	(2e,3ar,14as)-9-bromo-2-imino-1,2,3,5,6,14a-hexahydro-4h,8h-imidazo[4',5':5,6]pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-8-one
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C	3WF	ethinyl estradiol
Cl[C@H]1[C@H](Cl)[C@@H]2[C@H]([C@@H]1Cl)[C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)Cl)Cl	3WG	trans-nonachlor
CCNC(=O)N1CCC(CC1)Nc2ncc(I)c(n2)c3c[nH]c4ccccc34	3WH	n-ethyl-4-{[4-(1h-indol-3-yl)-5-iodopyrimidin-2-yl]amino}piperidine-1-carboxamide
Nc1ccc(cc1)N2C=CC(=O)c3c(N)ncnc23	3WJ	4-amino-8-(4-aminophenyl)pyrido[2,3-d]pyrimidin-5(8h)-one
Nc1ccc(Nc2ncnc3N=CCC(=O)c23)cc1	3WK	4-[(4-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6h)-one
Oc1cc2OC(=CC(=O)c2c(O)c1O)c3ccccc3	3WL	5,6,7-trihydroxy-2-phenyl-4h-chromen-4-one
CCCCCCCCC\C=C/CCCCCC[C@H](O)OC[C@H](CO)O[C@H](O)CCCCCC/C=C/CCCCCCCCC	3WM	(1s,8e,1'r,8'z)-1,1'-{[(2s)-3-hydroxypropane-1,2-diyl]bis(oxy)}bisoctadec-8-en-1-ol
Nc1cccc(Nc2ncnc3NC=CC(=O)c23)c1	3WN	4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(8h)-one
Nc1cccc(Nc2ncnc3N=CCC(=O)c23)c1	3WO	4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6h)-one
C[C@]1(CCSC(=N1)N)c2ccc(F)cc2F	3WP	(4s)-4-(2,4-difluorophenyl)-4-methyl-5,6-dihydro-4h-1,3-thiazin-2-amine
CCCOc1ccn2c(cc(c2c1)c3ccccc3[S](C)(=O)=O)C(C)=O	3WQ	1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone
Nc1ncnc2N(C=CC(=O)c12)c3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3	3WR	1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8(5h)-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CNC(C)(C)C(O)=O	3WS	n,2-dimethyl-l-alanine
CC[C@H](C)[C@H](NC)[C@@H](CC(O)=O)OC	3WT	(3r,4s,5s)-3-methoxy-5-methyl-4-(methylamino)heptanoic acid
CO[C@H]([C@@H](C)C(O)=O)[C@@H]1CCCN1	3WU	(2r,3r)-3-methoxy-2-methyl-3-[(2s)-pyrrolidin-2-yl]propanoic acid
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)NC)C(C)C	3WV	n,2-dimethyl-l-alanyl-n-[(3r,4s,5s)-1-{(2s)-2-[(1r,2r)-3-{[(1s)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-n-methyl-l-valinamide
N[C@@H](Cc1ccccc1)c2sccn2	3WW	(1s)-2-phenyl-1-(1,3-thiazol-2-yl)ethanamine
C[C@]1(CCCN1)C(O)=O	3WX	2-methyl-l-proline
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@]3(C)CCCN3)C(C)C	3WY	2-methyl-l-prolyl-n-[(3r,4s,5s)-1-{(2s)-2-[(1r,2r)-3-{[(1s)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-n-methyl-l-valinamide
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C	3WZ	2-methyl-l-alanyl-n-[(3r,4s,5s)-1-{(2s)-2-[(1r,2r)-3-{[(1s)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-n-methyl-l-valinamide
C[C@@H]1CN(c2ccc(Cl)cc2)c3ccccc3n4c(C)nnc14	3X0	(4r)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4h-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
CCCCCCCCC/C=C/C(O)=O	3X1	(2e)-dodec-2-enoic acid
OC(=O)c1ccccc1/C=N/Nc2scc(n2)c3ccccc3Cl	3X2	2-[(e)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
C(Oc1ccccc1c2nnn(n2)c3ccccc3)c4occc4	3X3	5-[2-(furan-2-ylmethoxy)phenyl]-2-phenyltetrazole
CC(C)(NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NCCCC[C@@H](N)C(O)=O	3X4	n~6~-{n-[(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)acetyl]-2-methyl-d-alanyl}-d-lysine
O=C[C@H](Cc1[nH]cnc1)NC[C@H]2C[C@@H]3CCCC[C@H]3CN2C(=O)c4ccc(cc4)c5ccccc5	3X5	(2s)-2-({[(3r,4as,8ar)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1h-imidazol-5-yl)propanal
Clc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(\C=C\C#N)c1	3X6	(2e)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
N#Cc1cc2c([nH]c3ncc(cc23)c4ccc(CN5CCCCC5)cc4)cn1	3X7	3-[4-(piperidin-1-ylmethyl)phenyl]-9h-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
OC[C@H]1O[C@H](Oc2ccc(cc2)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O	3X8	biphenyl-4-yl alpha-d-mannopyranoside
CC1(C)C=C(CSSC[C@H](N)C(O)=O)C(C)(C)N1O	3X9	3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1h-pyrrol-3-yl)methyl]disulfanyl}-l-alanine
Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCC(F)(F)c3cccc(F)c3)c1	3XA	6-{[(3s,4s)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3cccc(F)c3)c1	3XB	6-{[(3r,4r)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3ccc(F)cc3)c1	3XC	6-{[(3r,4r)-4-(2-{[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3ccccc3)c1	3XD	6-{[(3r,4r)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
C[C@H]1C[C@@H](C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3ccccc3)N=C(N)C1	3XE	(4s,6s)-6-{[(3r,4r)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-tetrahydropyridin-2-amine
Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCC(F)(F)[C@H]3CCCCN3)c1	3XF	6-({(3s,4s)-4-[2-({2,2-difluoro-2-[(2r)-piperidin-2-yl]ethyl}amino)ethoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine
CCOC(=O)CSC1=Nc2c(sc3ccccc23)C(=O)N1CCCN4CCCC4	3XG	ethyl ({4-oxo-3-[3-(pyrrolidin-1-yl)propyl]-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetate
OC(=O)CNC(=O)c1cccc(O)c1	3XH	3-hydroxyhippuric acid
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C1CCCCC1)C(C)C)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C=O	3XI	n-[(2s)-3-methyl-1-[[(2s)-4-methyl-1-oxidanylidene-1-[[(2s)-1-oxidanylidene-3-[(3s)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]cyclohexanecarboxamide
OC[C@H]1O[C@H](Oc2ccc(NC(=O)c3ccc(cc3)C(O)=O)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O	3XJ	4-{[3-chloro-4-(alpha-d-mannopyranosyloxy)phenyl]carbamoyl}benzoic acid
CC(=O)Nc1cccc(c1)c2cnc3[nH]c4cnc(cc4c3c2)C#N	3XK	n-[3-(6-cyano-9h-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide
Oc1ccccc1c2cnc3[nH]c4cnc(cc4c3c2)C#N	3XL	3-(2-hydroxyphenyl)-9h-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
CCCCCC(=O)C1=C(O)C(=CNC1=O)c2ccc(O)cc2	3XM	3-hexanoyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2(1h)-one
OC[C@H]1O[C@H](Oc2ccc(cc2)n3ccc4cc(ccc34)[N+]([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O	3XN	4-(5-nitro-1h-indol-1-yl)phenyl alpha-d-mannopyranoside
CN1CCN(CC1)C2=C(Nc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(Cl)c3)C(=O)C2=O	3XO	2-chloro-4-{[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}phenyl alpha-d-mannopyranoside
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO	3XQ	(2s)-2,3-dihydroxypropyl octadecanoate
CC(=O)N[C@H]1[NH2+]C[C@@H]([C@H](O)[C@@H]1O)C(O)=O	3XR	(2s,3r,4s,5s)-2-(acetylamino)-5-carboxy-3,4-dihydroxypiperidinium
COc1cccc(c1)c2csc(N\N=C\c3ccccc3C(O)=O)n2	3XS	2-[(e)-{2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
Nc1ccc(cc1F)C(=O)NC2(CCCCC2)C(=O)NCC=N	3XT	4-amino-3-fluoro-n-(1-{[(2z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide
CCCCCCCCCCCCC\C=C/[C@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC	3XU	(4s,7s,23z)-4-hydroxy-7-[(1s,2z)-1-hydroxyhexadec-2-en-1-yl]-n,n,n-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont-23-en-1-aminium 4-oxide
O[C@@H](CNC(=O)c1cc(NC2COC2)ncn1)CN3CCc4ccccc4C3	3XV	n-[(2s)-3-(3,4-dihydroisoquinolin-2(1h)-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(Cc6c[nH]nc6)c(cc15)C#N	3XW	4-methyl-1-(1h-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1h-indole-2-carbonitrile
C\C=C/1OC(=C(O)C/1=O)C	3XX	(2e)-2-ethylidene-4-hydroxy-5-methylfuran-3(2h)-one
FC(F)(F)Cc1sc2ncnc(NC3CCN(CC3)Cc4ccc5[nH]c(cc5c4)C#N)c2c1	3XY	5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1h-indole-2-carbonitrile
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n5cnc6c(N)ncnc56)O3	3XZ	bis{[(2r,3s,5r)-5-(6-amino-9h-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methyl} hydrogen phosphate
CCCCCCCCCCCCCO[C@H]1[C@@H](S)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O	3Y0	[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2r,3r,4r,5r)-3-oxidanyl-5-sulfanyl-4-tridecoxy-oxolan-2-yl]methyl hydrogen phosphate
Nc1cc(Br)ccc1C(=O)NC2(CCCCC2)C(=O)NCC#N	3Y1	2-amino-4-bromo-n-{1-[(cyanomethyl)carbamoyl]cyclohexyl}benzamide
Nc1cc(Cl)ccc1C(=O)NC2(CCCCC2)C(=O)NCC=N	3Y2	2-amino-4-chloro-n-(1-{[(2e)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide
NCc1ccc(Cl)cc1CNC(=O)N[C@@H](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5c(N)n[nH]c5c4	3Y3	1-{(1s)-1-[4-(3-amino-1h-indazol-6-yl)-5-chloro-1h-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea
COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[C@H](Cc3ccccc3)NC(=O)CCc4cc(Cl)ccc4n5cnnn5	3Y4	methyl (4-{4-chloro-2-[(1s)-1-({3-[5-chloro-2-(1h-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1h-imidazol-5-yl}phenyl)carbamate
Nc1n[nH]c2cc(ccc12)c3nc([nH]c3Cl)[C@H](Cc4ccccc4)NC(=O)NCc5cc(Cl)ccc5n6cnnn6	3Y5	1-{(1s)-1-[4-(3-amino-1h-indazol-6-yl)-5-chloro-1h-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1h-tetrazol-1-yl)benzyl]urea
CCN1C=CN(C(=O)N[C@@H](C(=O)N[C@@H](Cc2cccc(c2)C(O)=O)B(O)O)c3ccc(O)cc3)C(=O)C1=O	3Y6	3-[(2r)-2-(dihydroxyboranyl)-2-{[(2r)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2h)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}ethyl]benzoic acid
Nc1ccc(N2CCOCC2)c3nonc13	3Y7	7-(morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine
C\C1=C/2N[C@@](C)([C@@H]3N[C@@H](CC4=N[C@@](C)(CC5=N[C@H]1[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(=C4CCC(O)=O)CC(O)=O)[C@](C)(/C=C/C(O)=O)[C@H]3CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]/2CCC(O)=O	3Y8	3-[(1r,2s,3s,7s,11s,16s,17r,18r,19r)-2,7,12,18-tetrakis(2-hydroxy-2-oxoethyl)-3,13-bis(3-hydroxy-3-oxopropyl)-1,2,5,7,11,17-hexamethyl-17-(3-oxidanyl-3-oxidanylidene-prop-1-enyl)-3,6,8,10,15,16,18,19,21,24-decahydrocorrin-8-yl]propanoic acid
NC1=Nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1	3Y9	n-{4-[4-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-l-glutamic acid
NC1=NC(=O)c2cc(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)sc2N1	3YA	n-{4-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-l-glutamic acid
NC1=Nc2[nH]c(CCCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1	3YB	n-({4-[4-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-l-glutamic acid
NC1=Nc2[nH]c(CCCCc3scc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1	3YC	(s)-2-({5-[4-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]-pyrimidin-6-yl)butyl]thiophene-3-carbonyl}amino)pentanedioic acid
NC1=Nc2[nH]c(CCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1	3YD	(s)-2-(7-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-6-yl)heptanamido)pentanedioic acid
NC1=Nc2[nH]c(CCCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1	3YE	(s)-2-(8-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-6-yl)octanamido)pentanedioic acid
NC1=Nc2[nH]c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1	3YF	(s)-2-({4-[3-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-2-carbonyl}-amino)-pentanedioic acid
NC1=Nc2[nH]c(CCCc3scc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1	3YG	(s)-2-({5-[3-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-3-carbonyl}-amino)-pentanedioic acid
NC(=N)c1cccc(c1)c2nocc2C(=O)Nc3ccc(cc3)c4ccccc4[S](N)(=O)=O	3YH	3-(3-carbamimidoylphenyl)-n-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)c(C=O)c(O)c4c3C2=O	3YI	(2s,12z,14e,16s,17s,18r,19r,20r,21s,22r,23s,24e)-8-formyl-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptam ethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
CCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]13	3YJ	11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]-n-methyl-n-propylundecanamide
COc1cc(C[C@H](N)C(O)=O)ccc1O	3YM	3-methoxy-l-tyrosine
C[C@H]1O[C@@H](C[C@@H](O)C1=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O	3YN	[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)tetrahydrofuran-2-yl]methyl (2r,4r,6r)-4-hydroxy-6-methyl-5-oxotetrahydro-2h-pyran-2-yl dihydrogen diphosphate
CN1CCn2nc(NC3=CC(=NNC3=O)c4ccc(F)c(NC(=O)c5sc6ccccc6c5)c4C)cc2C1	3YO	n-(6-fluoro-2-methyl-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl)-1-benzothiophene-2-carboxamide
ONC(=O)CCC1CCCC1	3YP	3-cyclopentyl-n-hydroxypropanamide
Cc1cccnc1NC([P](O)(O)=O)[P](O)(O)=O	3YQ	{[(3-methylpyridin-2-yl)amino]methanediyl}bis(phosphonic acid)
Fc1cccc(F)c1c2scc(n2)C(=O)Nc3cnccc3O[C@H]4CCNC4	3YR	2-(2,6-difluorophenyl)-n-{4-[(3s)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide
NC1=N[C@]2(COC[C@H]2CS1)c3cc(NC(=O)c4ccc(F)cn4)ccc3F	3YS	n-{3-[(4as,7as)-2-amino-4a,5-dihydro-4h-furo[3,4-d][1,3]thiazin-7a(7h)-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
N[C@H]1CCCC[C@H]1Nc2ncc(C(N)=O)c(Nc3cccc(c3)n4nccn4)n2	3YT	2-{[(1r,2s)-2-aminocyclohexyl]amino}-4-{[3-(2h-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide
Nc1n[nH]c2cc(ccc12)c3c[nH]c(n3)[C@H](Cc4ccccc4)NC(=O)/C=C/c5cc(Cl)ccc5n6cnnn6	3YU	(2e)-n-{(1s)-1-[4-(3-amino-1h-indazol-6-yl)-1h-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1h-tetrazol-1-yl)phenyl]prop-2-enamide
N[C@H]1CCCC[C@H]1Nc2nnc(C(N)=O)c(Nc3cccc(c3)n4nccn4)n2	3YV	3-{[(1r,2s)-2-aminocyclohexyl]amino}-5-{[3-(2h-1,2,3-triazol-2-yl)phenyl]amino}-1,2,4-triazine-6-carboxamide
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC[C@@H](O)CO	3YW	(2s)-2,3-dihydroxypropyl 2-acetamido-2-deoxy-alpha-d-glucopyranoside
N[C@H]1CCCC[C@H]1Nc2nnc(C(N)=O)c(Nc3cccc4cc[nH]c34)n2	3YX	3-{[(1r,2s)-2-aminocyclohexyl]amino}-5-(1h-indol-7-ylamino)-1,2,4-triazine-6-carboxamide
Fc1ccc(cc1)c2nn(cc2[C@H]3NC(=O)NC3=O)c4ccccc4	3YY	(5r)-5-[3-(4-fluorophenyl)-1-phenyl-1h-pyrazol-4-yl]imidazolidine-2,4-dione
COc1cc(cc2nc(n(C)c12)c3cc4cccnc4n3CC5CC5)C(=O)N6CC[C@@H](O)[C@@H](N)C6	3YZ	[(3s,4r)-3-amino-4-hydroxypiperidin-1-yl]{2-[1-(cyclopropylmethyl)-1h-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-1h-benzimidazol-5-yl}methanone
CCn1c(cc2cccnc12)c3nc4cc(cc(OC)c4n3C)C(=O)N5CCC[C@@H](N)C5	3Z0	[(3r)-3-aminopiperidin-1-yl][2-(1-ethyl-1h-pyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methyl-1h-benzimidazol-5-yl]methanone
CNc1ncc2cc(ccc2n1)c3c(C)ccc(c3N)C(=O)Nc4ccc(OC)c(c4)C(F)(F)F	3Z1	2-amino-n-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
COc1cc2nccc(Oc3ccc(NC(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccncc6)nc3)c2cc1OC	3Z2	n-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1h-pyrazole-4-carboxamide
CNc1ncc2c(F)c(ccc2n1)c3c(C)ccc(c3N)C(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccccc6	3Z3	4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3h-pyrazol-3-one
CNc1sc2cc(ccc2n1)c3c(C)ccc(c3N)C(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccccc6	3Z4	4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3h-pyrazol-3-one
CN1N(c2ccccc2)C(=O)C(=C1c3ccccc3)C(=O)c4ccc(C)c(c5ccc6nc(C)ccc6c5)c4N	3Z5	4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3h-pyrazol-3-one
Cn1cc(c2ccc3N(CCc3c2)C(=O)Cc4cc(F)cc(c4)C(F)(F)F)c5c(N)nc(C)nc15	3Z6	1-[5-(4-amino-2,7-dimethyl-7h-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1h-indol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
COc1cc(Br)ccc1O	3Z7	4-bromo-2-methoxyphenol
Clc1ccc2CCNC(=O)c2c1	3Z8	7-chloro-3,4-dihydroisoquinolin-1(2h)-one
COC(=O)Nc1ccc(c(c1)[C@H]2CCCN2C(=O)[C@H](Nc3ccc4CCNC(=O)c4c3)c5ccc(OC)c(OC)c5)[S](=O)(=O)C(C)C	3Z9	methyl {3-[(2r)-1-{(2r)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate
CN(O)C(=O)CC[C@H](C[C@H](N)C(O)=O)C(O)=O	3ZA	(4r)-4-{3-[hydroxy(methyl)amino]-3-oxopropyl}-l-glutamic acid
OC(=O)c1[nH]c2ccc(Cl)cc2c1	3ZB	5-chloro-1h-indole-2-carboxylic acid
CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12	3ZC	6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-n-methylnaphthalene-1-carboxamide
C[C@H](NC(=O)[C@@H](Cc1ccccc1)N[S](=O)(=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N	3ZD	(2r)-n-[(2s)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide
NC1=Nc2n(cnc2C(=O)N1)[C@H]3CN(C[C@H]3O)C(=O)C[P](O)(O)=O	3ZE	{2-[(3s,4r)-3-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl}phosphonic acid
NC1=Nc2n(cnc2C(=O)N1)[C@H]3CCN(C3)C(=O)C[P](O)(O)=O	3ZF	{2-[(3s)-3-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl}phosphonic acid
O=C(NCC(=O)N1CCCC1)Nc2ccc3cnccc3c2	3ZG	1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea
N[C@@H](CC1=CN(CCCCCCCCCCC(O)=O)CN1CCCCCCCCc2ccccc2)C(O)=O	3ZH	11-{4-[(2s)-2-amino-2-carboxyethyl]-3-(8-phenyloctyl)-2,3-dihydro-1h-imidazol-1-yl}undecanoic acid
Fc1cccc2c(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c[nH]c12	3ZI	(3~{s},8~{a}~{s})-3-[(7-fluoranyl-1~{h}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2N[S](=O)(=O)Cc3ccccc3)C(C)C	3ZJ	n-({(3s,4s)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-n-(propan-2-yl)benzamide
COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2N[S](=O)(=O)c3ccc(C)cc3)C(C)C	3ZK	4-methoxy-3-(3-methoxypropoxy)-n-{[(3s,4s)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-n-(propan-2-yl)benzamide
N[C@@H](CCCCN\C=C/C(=O)C(N)=C)C(O)=O	3ZL	n~6~-[(1z)-4-amino-3-oxopenta-1,4-dien-1-yl]-l-lysine
Cc1nc(sc1CO)[C@@H](NC(=O)c2[nH]c(cc2)c3ccc(Cl)cc3)[C@H]4CCCCN4	3ZM	5-(4-chlorophenyl)-n-{(s)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2r)-piperidin-2-yl]methyl}-1h-pyrrole-2-carboxamide
COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc3ccccc3)C(C)C	3ZN	(3s,4s)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23	3ZO	2'-deoxy-xanthosine-5'-monophosphate
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(=C/[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@H]4OC)C	3ZP	2-[(4r,5s,6s,7r,9r,11e,13e,15r,16r)-6-[(2r,3r,4r,5s,6r)-4-(dimethylamino)-5-[(2s,4r,5s,6s)-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-16-ethyl-15-[[(2r,3r,4r,5s,6r)-3-methoxy-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-5,9,13-trimethyl-4-oxidanyl-2,10-bis(oxidanylidene)-1-oxacyclohexadeca-11,13-dien-7-yl]ethanal
O[C@H]1CCCC[C@@H]1O	3ZQ	(1s,2s)-cyclohexane-1,2-diol
CCO[P](=O)(OCC)[C@@H](O)[C@H](CC1=CC=NC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3	3ZR	diethyl [(1r,2s)-2-[(n-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-l-alanyl)amino]-1-hydroxy-3-(2-oxo-2h-pyrrol-3-yl)propyl]phosphonate
C1C[C@@H]2O[C@@H]2C1	3ZS	(1r,5s)-6-oxabicyclo[3.1.0]hexane
COc1ccc2c(c1)C(=O)C(=[N+]2[O-])c3ccc(N)cc3	3ZU	(2s)-2-(4-aminophenyl)-1-hydroxy-5-methoxy-1,2-dihydro-3h-indol-3-one
COc1ccc(cc1)C2=Nc3ccc(OC)cc3C2=O	3ZV	5-methoxy-2-(4-methoxyphenyl)-3h-indol-3-one
CC1=C(CCC(O)=O)C2=Cc3n4[In]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C	3ZZ	protoporphyrin ix containing indium
CC[C@@H](NC(=O)c1sc2c([nH]nc2NC(=O)c3ccc(cc3)N4CCN(C)CC4)c1)c5ccccc5	400	3-({[4-(4-methylpiperazin-1-yl)phenyl]carbonyl}amino)-n-[(1r)-1-phenylpropyl]-1h-thieno[3,2-c]pyrazole-5-carboxamide
CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2F)C(F)(F)F)c1)C(O)=O	401	(2s)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid
O=C1[Fe](SCNCS[Fe]1(C#N)C#[O+])(C#N)C#[O+]	402	dicarbonyl[bis(cyanide-kappac)]-mu-(iminodimethanethiolatato-1kappas:2kappas)-mu-(oxomethylidene)diiron(2+)
O[C@H]([C@@H](O)C(=O)N1CCN(CC1)c2ccccc2Cl)C(=O)NCCc3sccc3	403	(2r,3r)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-n-(2-thiophen-2-ylethyl)butanamide
CC[C@H](CO)Nc1nc(NCc2ccccc2)c3[nH]nc(C(C)C)c3n1	404	(2r)-2-{[7-(benzylamino)-3-(propan-2-yl)-1h-pyrazolo[4,3-d]pyrimidin-5-yl]amino}butan-1-ol
NCC[C@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2	405	(3s)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CN(C)[C@H]1CCN(C1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cncnc5)c3	406	n-[3-(4,5'-bipyrimidin-2-ylamino)-4-methylphenyl]-4-{[(3s)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-3-(trifluoromethyl) benzamide
C[C@@H](N[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO	407	n~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-n-hydroxy-d-alaninamide
NCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2	408	(3r)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)ncnc3c2	409	n-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-l-threoninamide
C[C@H](N)CN(CC(O)=O)C(=O)Cn1cnc2c(N)ncnc12	40A	n-[(2s)-2-aminopropyl]-n-[(6-amino-9h-purin-9-yl)acetyl]glycine
OC(c1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O	40B	[hydroxy(1,1':3',1''-terphenyl-3-yl)methanediyl]bis(phosphonic acid)
C[C@H](N)CN(CC(O)=O)C(=O)CN1C=CC(=NC1=O)N	40C	n-[(4-amino-2-oxopyrimidin-1(2h)-yl)acetyl]-n-[(2s)-2-aminopropyl]glycine
CNCCC(Oc1ccc(cc1Br)C(F)(F)F)c2ccccc2	40D	3-[2-bromanyl-4-(trifluoromethyl)phenoxy]-n-methyl-3-phenyl-propan-1-amine
CC(C)NC(=O)C(O)=O	40E	oxo(propan-2-ylamino)acetic acid
N[C@]1(CC[C@H]2[C@@H]([C@@H]12)C(O)=O)C(O)=O	40F	(1s,2s,5r,6s)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
C[C@H](N)CN(CC(O)=O)C(=O)Cn1cnc2C(=O)NC(=Nc12)N	40G	n-[(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)acetyl]-n-[(2s)-2-aminopropyl]glycine
N[C@]1(CC2(CC2)[C@H]3[C@@H]([C@@H]13)C(O)=O)C(O)=O	40H	(1r,4s,5s,6s)-4-aminospiro[bicyclo[3.1.0]hexane-2,1'-cyclopropane]-4,6-dicarboxylic acid
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1occc1)C(C)C)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C=O	40I	n-[(2s)-3-methyl-1-[[(2s)-4-methyl-1-oxidanylidene-1-[[(2s)-1-oxidanylidene-3-[(3s}-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]furan-2-carboxamide
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl	40J	1,6-dichloro-1,6-dideoxy-beta-d-fructofuranosyl 4-chloro-4-deoxy-alpha-d-galactopyranoside
OC(=O)C[C@@H]1Sc2nnc(n2N=C1c3ccc(Cl)cc3)c4sccc4	40K	[(7s)-6-(4-chlorophenyl)-3-(thiophen-2-yl)-7h-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
CC[C@H](Nc1ncnc2nc[nH]c12)C3=Nc4cccc(F)c4C(=O)N3c5ccccc5	40L	5-fluoro-3-phenyl-2-[(1s)-1-(7h-purin-6-ylamino)propyl]quinazolin-4(3h)-one
CCC(=O)Nc1cccc(C)c1Nc2ncc3cc(ccc3n2)c4c(Cl)c(OC)cc(OC)c4Cl	40M	n-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)propanamide
Fc1ccccc1C2=CC(=O)c3cc4OCOc4cc3N2	40N	6-(2-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-8(5h)-one
O[C@@H]1CCCC[C@H]1O	40O	(1r,2r)-cyclohexane-1,2-diol
C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@](C)(O)[C@]4(CC[C@@]5(CCC[C@H](C[C@@]67C[C@@H](C)[C@@H](O)[C@@H](O6)[C@@H](O7)[C@H]8C=C(CC[C@]28C[C@@H]1C)C(O)=O)O5)O4)O3	40P	pinnatoxin a
NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(O)=O)CN2)C(=O)N1	40Q	4-({[(6s)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoic acid
CCCCn1cncn1	40R	1-butyl-1h-1,2,4-triazole
CC(CCO)CCO	40S	3-methylpentane-1,5-diol
C[C@H](N)CN(CC(O)=O)C(=O)CN1C=C(C)C(=O)NC1=O	40T	n-[(2s)-2-aminopropyl]-n-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)acetyl]glycine
CC(C)[C@@H](NC(=O)CC1CC1)C(=O)N2CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C2	40U	n-{(2r)-1-[(4s)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cyclopropylacetamide
COCCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4cc(c5cccnc5c4O)[N+]([O-])=O	40V	n-{[(3r)-1-(2,3-dihydro-1h-inden-2-yl)piperidin-3-yl]methyl}-8-hydroxy-n-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide
Cc1cn(c2CC(C)(C)CC(=O)c12)c3ccc(cc3)C(N)=O	40W	4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1h-indol-1-yl)benzamide
CCC[C@H]1Cc2n(c3CC(C)(C)CC(=O)c3c2C)c4cc(Cl)c(cc4O1)C(N)=O	40X	(6s)-2-chloro-8,11,11-trimethyl-9-oxo-6-propyl-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide
Cc1c2CCOc3cc(ccc3n2c4CC(C)(C)CC(=O)c14)C(N)=O	40Y	8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide
Cc1c2CCN(Cc3occc3)c4cc(C(N)=O)c(Cl)cc4n2c5CC(C)(C)CC(=O)c15	40Z	2-chloro-5-(furan-2-ylmethyl)-8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydro-5h-indolo[1,2-a][1,5]benzodiazepine-3-carboxamide
OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(c2)N(C3CCCCC3)C(=O)c4ccccc4	410	4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(phenylcarbonyl)amino]phenyl}thiophene-2-carboxylic acid
NC(=N)NC(=O)Cn1c(ccc1c2ccc(NC(=O)c3cccc(Br)c3)cc2)c4ccccc4	411	3-bromo-n-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide
NC(=N)NCCc1ccc(cc1)B2OC[C@@H](CO)O2	412	(r)-1-(4-(4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl)phenethyl)guanidine
COc1cc(ccc1OCc2ccccc2)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)N[C@H](C(O)=O)c4ccccc4	413	(s)-[(r)-2-(4-benzyloxy-3-methoxy-phenyl)-2-(4-carbamimidoyl-phenylamino)-acetylamino]-phenyl-acetic acid
NC(=N)Nc1cccc(c1)[C@H](O[P@@](O)(=O)[C@@H](NC(=O)OCc2ccccc2)C3CCCCC3)C(O)=O	414	(5r,6r,8s)-8-(3-{[amino(imino)methyl]amino}phenyl)-5-cyclohexyl-6-hydroxy-3-oxo-1-phenyl-2,7-dioxa-4-aza-6-phosphanonan-9-oic acid 6-oxide
COc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1	415	1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylurea
CC(C)(C)c1cc2O[C@@H](C(=Cc2cc1Cl)C(O)=O)C(F)(F)F	416	(2s)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2h-chromene-3-carboxylic acid
N[C@H]1C[C@H](CC[C@@H]1c2cc(F)c(F)cc2F)N3CCn4c(C3)nnc4C(F)(F)F	417	(1s,2r,5s)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine
COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(cc2)N(C(=O)C(O)=O)c3ccccc3C(O)=O)NC(=O)OCC=C	418	2-{4-[2-(s)-allyloxycarbonylamino-3-{4-[(2-carboxy-phenyl)-oxalyl-amino]-phenyl}-propionylamino]-butoxy}-6-hydroxy-benz oic acid methyl ester
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)C(c3ccccc3)c4ccccc4)[C@@H]12)C(C)(C)C	419	n-[(3ar,6s,6as)-1-(n-methyl-l-alanyl-3-methyl-l-valyl)octahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide
CC1(C)CC(=O)c2sc(nc2C1)N3CCOCC3	41A	5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4h)-one
OC[C@@H](N1C=CC(=CC1=O)c2ccnc(NC3CCOCC3)n2)c4ccc(Cl)c(F)c4	41B	1-[(1s)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(tetrahydro-2h-pyran-4-ylamino)pyrimidin-4-yl]pyridin-2(1h)-one
OCCc1cccc[n+]1CCC[S]([O-])(=O)=O	41D	3-[2-(2-hydroxyethyl)pyridinium-1-yl]propane-1-sulfonate
COc1cccc(NC(=O)CCC2CCN(CC2)C(=O)c3sc(cc3)C(C)=O)c1	41E	3-{1-[(5-acetylthiophen-2-yl)carbonyl]piperidin-4-yl}-n-(3-methoxyphenyl)propanamide
O=C(Nc1ccc2snnc2c1)N3CCN(CC3)c4ccccc4	41F	n-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide
Cn1c[n+](CC(=O)c2ccc(O)c(c2)C(O)=O)c3N=C(N)NC(=O)c13	41G	5-[2-(2-azanyl-7-methyl-6-oxidanylidene-1h-purin-9-ium-9-yl)ethanoyl]-2-oxidanyl-benzoic acid
C[C@H]([C@H](N)C(O)=O)c1ccccc1	41H	(betas)-beta-methyl-l-phenylalanine
NC(=O)C1=NN(C(=O)C=C1Oc2ccc(Cl)cc2)c3ccccc3	41I	4-(4-chlorophenoxy)-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxamide
C[C@H]1CN=C2CC/C=C(C)/C[C@@H]3CC[C@@](C)(O)[C@]4(CC[C@@]5(CCC[C@H](C[C@@]67C[C@@H](C)[C@@H](O)[C@@H](O6)[C@@H](O7)[C@H]8C=C(CC[C@]28C[C@@H]1C)C=C)O5)O4)O3	41J	pinnatoxin g
C[C@]1(N[C@@H](CS1)C(O)=O)C(O)=O	41K	(2r,4r)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid
O=C(Cc1ccccc1)Nn2cnc3ccccc23	41L	n-(1h-benzimidazol-1-yl)-2-phenylacetamide
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(N)=O	41M	n~6~-{5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoyl}-l-lysinamide
CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4OCOc4c3	41N	1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone
Clc1cccc(c1)C(=O)N2CCN(CC2)c3ccc4C(=O)C=Cc4c3	41O	5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1h-inden-1-one
COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24	41P	2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide
N[C@@H](CC(O)=N)C(O)=O	41Q	4-imino-l-homoserine
CC(C)CN([C@H](C(C)C)C(=O)NO)[S](=O)(=O)c1ccc(F)c(C)c1	41R	n~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-n-hydroxy-n~2~-(2-methylpropyl)-d-valinamide
COc1cc(ccc1F)[S](=O)(=O)N(CC(C)C)[C@H](C(C)C)C(=O)NO	41S	n~2~-[(4-fluoro-3-methoxyphenyl)sulfonyl]-n-hydroxy-n~2~-(2-methylpropyl)-d-valinamide
COCc1cccc(c1)[S](=O)(=O)N(CC(C)C)[C@H](C(C)C)C(=O)NO	41T	n-hydroxy-n~2~-{[3-(methoxymethyl)phenyl]sulfonyl}-n~2~-(2-methylpropyl)-d-valinamide
CNCC[C@H](Oc1ccccc1OC)c2ccccc2	41U	nisoxetine
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2\C(CCC[C@]12C)=C/[CH]=[C@@]3C[C@@H](O)[CH2][C@H](O)C3	41V	(1r,3r,7z,14beta,17alpha)-17-[(2r)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C/[CH]=[C@@]3C[C@@H](O)[CH2][C@H](O)C3	41W	(1r,3r)-5-[(2z)-2-[(1r,3as,7ar)-7a-methyl-1-[(2r)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CCOc1ccccc1O[C@@H]([C@H]2CNCCO2)c3ccccc3	41X	(2r)-2-[(r)-(2-ethoxyphenoxy)(phenyl)methyl]morpholine
COc1ccc2[C@@H](C)N(CCc2c1c3cc(F)c(O)c(NCC(C)C)c3)[C@@H](C)c4ccc(cc4)C(C)C	41Y	2-fluoro-4-[(1r)-6-methoxy-1-methyl-2-{(1s)-1-[4-(propan-2-yl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-5-yl]-6-[(2-methylpropyl)amino]phenol
Cc1cc(NCc2c(C)cccc2C)c3cccc(C(N)=O)c3n1	41Z	4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCNC(=O)CI	420	n-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]-2-iodoacetamide
COC(=O)c1cc(NC(=O)c2cccc(O)c2C)c3cc(ccc3c1)C(N)=N	421	6-carbamimidoyl-4-(3-hydroxy-2-methyl-benzoylamino)-naphthalene-2-carboxylic acid methyl ester
NCC1CCN(CC1)Cc2ccc3[nH]c(cc3c2)c4n[nH]c5cc(ccc45)C#N	422	3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1h-indol-2-yl)-1h-indazole-6-carbonitrile
CC(=O)N[C@@H]1[C@@H](O)C[C@@](OCc2cn(CCN(CCn3cc(CO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C(O)=O)nn3)CCn5cc(CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)nn5)nn2)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	423	(1-{2-[bis(2-{4-[({(6r)-5-(acetylamino)-3,5-dideoxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]-beta-l-threo-hex-2-ulopyranonosyl}oxy)methyl]-1h-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1h-1,2,3-triazol-4-yl)methyl (6r)-5-(acetylamino)-3,5-dideoxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]-beta-l-threo-hex-2-ulopyranosidonic acid
Clc1ccc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl	424	(2s,4r)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-n-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
CC(=O)N[C@@H]1[C@@H](O)C[C@@](OCCc2cn(CCN(CCn3cc(CCO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C(O)=O)nn3)CCn5cc(CCO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)nn5)nn2)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	425	2-(1-{2-[bis(2-{4-[2-({(6r)-5-(acetylamino)-3,5-dideoxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]-beta-l-threo-hex-2-ulopyranonosyl}oxy)ethyl]-1h-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1h-1,2,3-triazol-4-yl)ethyl (6r)-5-(acetylamino)-3,5-dideoxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]-beta-l-threo-hex-2-ulopyranosidonic acid
NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc3cccc(OC4CCCC4)c3	426	6-[(z)-amino(imino)methyl]-n-[3-(cyclopentyloxy)phenyl]-2-naphthamide
NC(=N)Nc1ccc(cc1)B2OC[C@@H](CO)O2	427	(r)-1-(4-(4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl)phenyl)guanidine
CC(C)c1cn2nc(O)ccc2n1	428	2-(1-methylethyl)imidazo[1,2-b]pyridazin-6-ol
COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OCC(O)=O)c(O)c2)NC(C)=O	429	2-{4-[2-acetylamino-3-(4-carboxymethoxy-3-hydroxy-phenyl)-propionylamino]-butoxy}-6-hydroxy-benzoic acid methyl ester
N#Cc1c[nH]c2ncccc12	42A	1h-pyrrolo[2,3-b]pyridine-3-carbonitrile
NCC[C@@H](O)C(O)=O	42B	4-amino-2-hydroxybutanoic acid
CN(C)c1ncnc2nc[nH]c12	42C	n,n-dimethyl-7h-purin-6-amine
COC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	42D	3,5-dideoxy-5-[(methoxycarbonyl)amino]-d-glycero-alpha-d-galacto-non-2-ulopyranosonic acid
NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO[P](O)(O)=O)O2	42E	[(2r,5s)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate
COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c3ccc(I)cc3)N2C	42F	methyl (1r,2s,3s,5s)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CC(C)NC[C@@H](O)COc1ccc(cc1)C(=O)NCCc2ccc(cc2)[S](N)(=O)=O	42G	4-{(2r)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-n-[2-(4-sulfamoylphenyl)ethyl]benzamide
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OCC[N+](C)(C)C	42H	(4r,7r,18z)-4,7-dihydroxy-n,n,n-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
Oc1ccc(cc1)c2ccc3c([nH]nc3NC(=O)c4ccccc4)c2	42I	n-[6-(4-hydroxyphenyl)-1h-indazol-3-yl]benzamide
NCCc1ccc(Cl)c(Cl)c1	42J	2-(3,4-dichlorophenyl)ethanamine
N[S](=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc4[nH]nnc4c23)cc1	42K	4-[(2z)-2-(7-oxidanylidene-3,6-dihydropyrrolo[3,2-e]benzotriazol-8-ylidene)hydrazinyl]benzenesulfonamide
COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c3ccc(F)cc3)N2C	42L	methyl (1r,2s,3s,5s)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
COc1cc(CO)ccc1Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O	42M	[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanol
OC(=O)[C@@H]1CSC2=C(C3CC3)C(=CC(=O)N12)Cc4cccc5ccccc45	42O	(3~{r})-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
COCCCNc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3sc4ccccc4n3	42P	(1r,2s,3r,5r)-3-({5-(1,3-benzothiazol-2-yl)-6-chloro-2-[(3-methoxypropyl)amino]pyrimidin-4-yl}amino)-5-(hydroxymethyl)cyclopentane-1,2-diol
Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c(F)c3)c12	42Q	1-{2-fluoro-4-[(5-methyl-5h-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
CN1C[C@](C)(O)C(=O)C=C1c2ccc(Br)cc2	42R	(3s)-6-(4-bromophenyl)-3-hydroxy-1,3-dimethyl-2,3-dihydropyridin-4(1h)-one
O\N=C(/Nc1ccccc1)c2cccc(c2)C(F)(F)F	42S	n'-hydroxy-n-phenyl-3-(trifluoromethyl)benzenecarboximidamide
ONC(=Nc1ccccc1)c2cc(NC(=O)Nc3c(Cl)cccc3Cl)cc(c2)C(F)(F)F	42T	3-{[(2,6-dichlorophenyl)carbamoyl]amino}-n-hydroxy-n'-phenyl-5-(trifluoromethyl)benzenecarboximidamide
Fc1ccc(cc1)c2n[nH]cc2c3ccc(NCCN4CCNCC4)c(c3)C(F)(F)F	42U	4-[3-(4-fluorophenyl)-1h-pyrazol-4-yl]-n-[2-(piperazin-1-yl)ethyl]-2-(trifluoromethyl)aniline
CN1C(=S)NC(=C/C2=CNC(=O)C=C2)/C1=O	42V	5-[(e)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1h)-one
CN1C(=S)N/C(=C/C2=CN(Cc3ccccc3)C(=O)C=C2)C1=O	42W	(e)-1-benzyl-5-((1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)pyridin-2(1h)-one
CCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	42X	n~3~-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-n-[2-(propanoylamino)ethyl]-beta-alaninamide
CCC(=O)OC[C@H](N)C(O)=O	42Y	o-propanoyl-l-serine
OC(=O)CNC(=O)c1[nH]c2cc(Cl)c(Cl)cc2n1	42Z	n-[(5,6-dichloro-1h-benzimidazol-2-yl)carbonyl]glycine
C[C@@H](Oc1cc(sc1C(N)=O)n2cnc3ccccc23)c4ccccc4C(F)(F)F	430	5-(1h-benzimidazol-1-yl)-3-{(1r)-1-[2-(trifluoromethyl)phenyl]ethoxy}thiophene-2-carboxamide
Cc1ccc(cc1)C2=CC(=O)c3ccccc3O2	431	2-(4-methylphenyl)-4h-chromen-4-one
CCCC(=O)OC[C@H](N)C(O)=O	432	o-butanoyl-l-serine
CC(C)(Oc1ccc(CCCN(CCc2c(F)cccc2Cl)C(=O)Nc3cccc(Cl)c3Cl)cc1)C(O)=O	433	2-(4-{3-[1-[2-(2-chloro-6-fluoro-phenyl)-ethyl]-3-(2,3-dichloro-phenyl)-ureido]-propyl}-phenoxy)-2-methyl-propionic acid
Cc1ccc2C(=O)[C@@]3(O[C@H]([C@H]([C@H]3C(O)=O)C(=O)Nc4ccc(cc4)c5csnn5)c6ccc(Cl)c(Cl)c6)C(=O)c2c1	434	spiro[3-carboxy-4-{(4-[1,2,3]thiadiazol-4-yl-phenyl)-amino-carbonyl}-5-[3,4-dichloro-phenyl]-tetrahydrofuran-2,2'-5-methyl-indan-1,3-dione]
Cc1cc(cc(C)c1O)N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3	435	4-[(e)-(4-hydroxy-3,5-dimethylphenyl)diazenyl]-n-(pyridin-2-yl)benzenesulfonamide
CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc2c([nH]c3cc(F)ccc23)c4[nH]c5cc(F)ccc5c4C[C@@H]6C[C@H](O)CN6C(=O)[C@@H](CC)NC(=O)[C@H](C)NC	436	(2s)-n-{(2r)-1-[(2r,4s)-2-{[6,6'-difluoro-3'-({(2r,4s)-4-hydroxy-1-[(2s)-2-{[(2s)-2-(methylamino)propanoyl]amino}butanoyl]pyrrolidin-2-yl}methyl)-1h,1'h-2,2'-biindol-3-yl]methyl}-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl}-2-(methylamino)propanamide
CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(n1)c4ccc(CO)cc4	437	1-{3-tert-butyl-1-[4-(hydroxymethyl)phenyl]-1h-pyrazol-5-yl}-3-naphthalen-1-ylurea
CN(C)[C@@H]1CCN(C1)c2c(F)c(Oc3cccc(c3)c4cccc(CN)c4)nc(Oc5cc(ccc5C(O)=O)N(C)C)c2F	438	2-[(6-{[3'-(aminomethyl)biphenyl-3-yl]oxy}-4-[(3r)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluoropyridin-2-yl)oxy]-4-(dimethylamino)benzoic acid
CN(C)[C@@H]1CCc2cc(ccc12)N3CC[C@H](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O	439	6-chloro-n-{(3s)-1-[(1s)-1-(dimethylamino)-2,3-dihydro-1h-inden-5-yl]-2-oxo-3-pyrrolidinyl}-2-naphthalenesulfonamide
COc1cc(ccc1O)c2ccc\3c(NC(=O)C\3=C\c4[nH]ccc4)c2	43A	(3z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1h-pyrrol-2-ylmethylene)-1,3-dihydro-2h-indol-2-one
[O-][N+](=O)c1cc(ccc1NCCSc2ccccc2)[S](=O)(=O)NC(=O)c3ccc(cc3)c4ccc5sc(CCc6ccccc6)nc5c4	43B	3-nitro-n-{4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzoyl}-4-{[2-(phenylsulfanyl)ethyl]amino}benzenesulfonamide
Cc1cn(CCn2cnc(c3ccccc3)c2c4ccc(cc4)C#N)nn1	43C	4-{1-[2-(4-methyl-1h-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1h-imidazol-5-yl}benzonitrile
Cn1cc(cn1)c2ncn(CCn3cc(C)nn3)c2c4ccc(cc4)C#N	43D	4-{4-(1-methyl-1h-pyrazol-4-yl)-1-[2-(4-methyl-1h-1,2,3-triazol-1-yl)ethyl]-1h-imidazol-5-yl}benzonitrile
Clc1cc(Cl)cc(CNCCCNC(=O)Nc2cscc2)c1	43E	1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-ylurea
COc1cc(CCl)ccc1Oc2ccc(Cl)cc2Cl	43F	2,4-dichloro-1-[4-(chloromethyl)-2-methoxyphenoxy]benzene
OC1=CN(C=CC1=O)c2cccc(c2)c3ccccc3	43G	1-(biphenyl-3-yl)-3-hydroxypyridin-4(1h)-one
OB(O)C1=CN(C=C(O)C1=O)c2cccc(c2)c3ccccc3	43H	[1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid
CC[C@H]1CN(CCN1C2CCN(CC2)Cc3ccc(Cl)cc3)c4nc(N)c(nc4Cl)C(N)=O	43I	3-azanyl-6-chloranyl-5-[(3s)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-piperazin-1-yl]pyrazine-2-carboxamide
CN1C(=O)C(=CN=C1c2cccc(c2)c3ccccc3)O	43J	2-(biphenyl-3-yl)-5-hydroxy-3-methylpyrimidin-4(3h)-one
NC1=N[C@@]2(CO1)c3cc(ccc3Oc4cnc(cc24)c5ccnc(F)c5)c6cccnc6F	43K	(5s)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine
Brc1cccc(c1)[C@@H]2C[C@@H](n3nnnc3N2)c4cccc(Br)c4	43L	(5s,7r)-5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
Cc1cc(O)ccc1Cl	43M	4-chloro-3-methylphenol
CCNc1cc(cc(Oc2cccc(Cl)c2)c1C(O)=O)[C@H](N3CCC[C@@H](C3)N4C=C(C)C(=O)NC4=O)c5ccccc5	43N	2-(3-chlorophenoxy)-6-(ethylamino)-4-[(r)-[(3s)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)piperidin-1-yl](phenyl)methyl]benzoic acid
COCC(=O)NCCc1c(C)[nH]c2ccc(O)cc12	43O	n-[2-(5-hydroxy-2-methyl-1h-indol-3-yl)ethyl]-2-methoxyacetamide
CCc1cc(c(O)cc1O)c2n[nH]cc2c3c[nH]cn3	43P	4-(1h-imidazol-4-yl)-3-(5-ethyl-2,4-dihydroxy-phenyl)-1h-pyrazole
C[C+](CO)[C@H](O)CO[P](O)(=O)O[P](O)(O)=O	43Q	(3s)-1,3-dihydroxy-4-{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}-2-methylbut-2-ylium, carbokation intermediate
COc1cncc(c1)N2CCc3nc(NC(C)=O)sc3C2	43R	n-[5-(5-methoxypyridin-3-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
Nc1nc2[nH]cnc2c(n1)c3cc(Br)cc4ccoc34	43S	6-(5-bromo-1-benzofuran-7-yl)-9h-purin-2-amine
CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[C@@H](C)c3ccccc3)C(=N1)N	43T	3-{[(4s)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4h)-yl]methyl}-5-fluoro-n-[(1s)-1-phenylethyl]benzamide
COc1ccc(Br)cc1c2nc(N)nc3[nH]cnc23	43U	6-(5-bromo-2-methoxyphenyl)-9h-purin-2-amine
CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(c3ccccc3)c(n2)c4cc(Cl)ccc4Cl)cc1	43V	n-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide
O[P](O)(=O)O[P](O)(=O)OCCC#C	43W	but-3-yn-1-yl trihydrogen diphosphate
NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO[P](O)(O)=O)O2	43X	[(2r,5s)-5-(4-amino-5-fluoro-2-oxopyrimidin-1(2h)-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate
CCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC	43Y	[(2r)-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-2-propanoyloxy-propyl] propanoate
O[C@H]1C[C@H](C[C@H]1O)C(=O)NCc2cccc(F)c2Cl	43Z	optactamide
CC#CCOc1ccc(cc1)[S](=O)(=O)CCCS	440	3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol
OC(O)Cc1cc(Br)c(Oc2ccc(O)c(c2)[C@@H](O)NCCc3ccccc3)c(Br)c1	442	2-[3,5-dibromo-4-(4-hydroxy-3-{hydroxy[(2-phenylethyl)amino]methyl}phenoxy)phenyl]ethane-1,1-diol
O[C@H](C[S](=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)N3CC[C@@H](CC3)N4CCCNC4=O	443	1-(1-{(2s)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2-hydroxypropanoyl}piperidin-4-yl)tetrahydropyrimidin-2(1h)-one
OC(c1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F	444	n-(2,2,2-trifluoroethyl)-n-{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl}benzenesulfonamide
OC[C@H]1O[C@@H](NC(=O)C(=O)Nc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	445	n-[oxo(phenylamino)acetyl]-beta-d-glucopyranosylamine
COC(=O)C1=C(c2ccccc2)c3cc(Br)ccc3C(=O)N1Cc4ccc(NC(=O)CCC(O)=O)cc4	446	4-[(4-{[6-bromo-3-(methoxycarbonyl)-1-oxo-4-phenylisoquinolin-2(1h)-yl]methyl}phenyl)amino]-4-oxobutanoic acid
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN5CCOCC5	447	n-(4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino}phenyl)benzamide
C[C@H]1N(CCn2nc(nc12)C(F)(F)F)C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F	448	(2r)-4-[(8r)-8-methyl-2-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[1,5-a]pyrazin-7(8h)-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-amine
C[N+]1(C)CCC(CC1)C(O)=O	449	4-carboxy-1,1-dimethylpiperidin-1-ium
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(O)=O	44A	9-beta-d-ribofuranuronosyl-9h-purin-6-amine
OC(c1ccc(NCC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F	44B	1,1,1,3,3,3-hexafluoro-2-{4-[(2,2,2-trifluoroethyl)amino]phenyl}propan-2-ol
OC(=O)c1ccc(cc1)c2ccc(OCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2	44C	4'-(4-{4-[(2-carboxyphenyl)amino]phenoxy}butoxy)-1,1'-biphenyl-4-carboxylic acid
C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@@H]2[C@H](C)O[C@H](C[C@@H]2O)O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6ccccc6C(=O)c5c(O)c34)C(=O)CO	44D	7-[5-(4-amino-5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-4-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy]-6,9,11-trihydroxy-9-(2-hydroxy-acetyl)-7,8,9,10-tetrahydro-naphthacene-5,12-dione
CCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCC	44E	(2r)-3-(phosphonooxy)propane-1,2-diyl dihexanoate
COc1cc(Cl)cc(CNCCCNC(=O)Nc2cscc2)c1	44F	1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-thiophen-3-ylurea
CCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](O)CO)OC(=O)CCCCC	44G	(2s)-3-{[(r)-{[(2r)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	44H	d-mannitol-1-phosphate
CNCCN1C[C@@H]2C[C@H](C1)CN(C2)C(=O)[C@H](C)N3CC[C@H](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O	44I	6-chloro-n-{(3s)-1-[(2s)-1-{(1r,5s)-7-[2-(methylamino)ethyl]-3,7-diazabicyclo[3.3.1]non-3-yl}-1-oxopropan-2-yl]-2-oxopy rrolidin-3-yl}naphthalene-2-sulfonamide
Nc1ncnc2n(cnc12)[C@@H]3C[C@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@H](O)[C@@H]3O	44J	n-({[(1r,2s,3r,4r)-4-(6-amino-9h-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanamide
Nc1ncnc2n(cnc12)[C@H]3CC[C@@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)C3	44K	n-({[(1r,3s)-3-(6-amino-9h-purin-9-yl)cyclopentyl]methyl}sulfamoyl)-5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3F	44L	2',5'-dideoxy-2'-fluoro-5'-[({5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3N=[N+]=[N-]	44M	2'-azido-2',5'-dideoxy-5'-[({5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine
C[C@@]1(O)[C@H](O)[C@@H](CO[S](=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)O[C@H]1n4cnc5c(N)ncnc45	44N	2'-c-methyl-5'-o-({5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)adenosine
Nc1ncnc2n(cnc12)[C@H]3CNC[C@@H](CO[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)O3	44O	[(2s,6r)-6-(6-amino-9h-purin-9-yl)morpholin-2-yl]methyl {5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamate
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)C[P](O)(O)=O)N2C=CC(=O)NC2=O	44P	5'-o-[(s)-hydroxy(phosphonomethyl)phosphoryl]uridine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)C[C@H]3O	44Q	3',5'-dideoxy-5'-[({5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine
Nc1ncnc2n(COCCN[S](=O)(=O)NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cnc12	44R	n-({2-[(6-amino-9h-purin-9-yl)methoxy]ethyl}sulfamoyl)-5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanamide
O[C@H]1C[C@@H](O)[C@@H](O1)[C@H](O)CO[P](O)(O)=O	44S	2-deoxy-6-o-phosphono-beta-d-lyxo-hexofuranose
CCc1ccncc1CNCCCCSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc4c(N)ncnc34	44T	7-[5-s-(4-{[(4-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-d-ribofuranosyl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c2ccccc2)c3ccccc3	44U	beta-phenyl-d-phenylalanyl-n-propyl-l-prolinamide
C[C@H]1CNC2=C(N1)C(=O)NC(=N2)N	44V	(6s)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3h)-one
CC1=NC2=C(NC1)N=C(N)NC2=O	44W	2-amino-6-methyl-7,8-dihydropteridin-4(3h)-one
COCCOc1cnc2ccc(cc2c1)[C@H](C)c3nnc4n3cc(cc4F)c5onc(C)c5	44X	6-{(1s)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)quinoline
COc1cccc(c1)[C@@H]2N=C(N([C@@H]2c3ccc(Cl)cc3)C(=O)N4CCNC(=O)C4)c5ccc(OC)cc5OC(C)C	44Z	4-[[(4s,5r)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one
Nc1cccc(CN2[C@@H](O)N(Cc3cccc(N)c3)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]2Cc5ccccc5)c1	450	{[4-r(-4-alpha,5-alpha,6-beta,7-beta)]-hexahydro-5,6-bis(hydroxy)-1,3-bis([3-amino)phenyl]methyl-4,7-bia(phenylmethyl)-2h-1,3-diazepinone
CC(=O)Nc1ccc2OCCOCCOc3ccccc3OCCOCCOc2c1	451	n-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)acetamide
CC(=O)c1cc(F)c(Cl)cc1NCC(=O)Nc2ccccc2C(O)=O	452	2-{[n-(2-acetyl-5-chloro-4-fluorophenyl)glycyl]amino}benzoic acid
CC1=C([C@@H](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCc3ccccn3)C(=O)Nc4ccc5[nH]ncc5c4	453	(4s)-4-{4-fluoro-3-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-n-(1h-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
NC1=NC(c2ccccc2)(c3ccccc3)C4=NCCCN14	454	8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
N[S](=O)(=O)N1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cc4	455	(3r,4r)-1-sulfamoyl-pyrrolidine-3,4-dicarboxylic acid 3-[(4-chloro-phenyl)-amide] 4-{[2-fluoro-4-(2-oxo-2h-pyridin-1-yl)-phenyl]-amide}
COc1cncc(n1)N2CCc3nc(NC(C)=O)sc3C2	456	n-[5-(6-methoxypyrazin-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CC1=CC[C@]2(CO)CO[C@@H]([C@H]1C2)c3ccc(O)cc3	458	4-[(1s,2s,5s)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
C[C@H]1CC[C@]2(CO)CO[C@@H]([C@H]1[C@H]2C)c3ccc(O)cc3	459	4-[(1s,2s,5s,9r)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
C[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	45A	5'-o-[(s)-hydroxy(methyl)phosphoryl]adenosine
CC(=O)N1CCN(CC1)C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(cc4)C(=O)Nc5ccccc5Cl)n3)cc2	45B	4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl}amino)-5-fluoropyrimidin-4-yl]amino}-n-(2-chlorophenyl)benzamide
Oc1cc(Cl)c(Cl)cc1O	45C	4,5-dichlorobenzene-1,2-diol
CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C	45D	beta,beta-carotene-4,4'-dione
COc1cccc(C(=O)N2CCN(CC2)C(=O)COc3cccc(C)c3)c1OC	45E	1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
OC(=O)[C@@H]1C[C@@H](CN1)OCC#C	45F	(4s)-4-(prop-2-yn-1-yloxy)-l-proline
CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C)\C=C\C=C(C)\C=C\C2=C(C)C(=O)CCC2(C)C	45H	beta,beta-carotene-4,4'-dione
N[S](=O)(=O)c1ccc(C(O)=O)c(c1)[S](=O)(=O)NCCc2ccccc2	45I	2-[(2-phenylethyl)sulfamoyl]-4-sulfamoylbenzoic acid
CN1N=C(Cl)c2ccsc2B1O	45J	4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2h)-ol
O=C\1Nc2ccc3ncsc3c2C\1=C/Nc4ccc5C[S](=O)(=O)Cc5c4	45K	(8z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-6,8-dihydro-7h-[1,3]thiazolo[5,4-e]indol-7-one
Cc1cccc(c1)C(=O)NN	45L	3-methylbenzohydrazide
Brc1ccc(cc1)C(=O)NNC2=NCCC2	45M	4-bromo-n'-(3,4-dihydro-2h-pyrrol-5-yl)benzohydrazide
C1CCC(C1)NCc2ccc3OCOc3c2	45N	n-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine
C[C@H]1C[C@@H](C)CN(C1)Cc2nc(N)nc(n2)N(C)C	45O	6-{[(3r,5s)-3,5-dimethylpiperidin-1-yl]methyl}-n,n-dimethyl-1,3,5-triazine-2,4-diamine
Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(=O)NCc4cc(Cl)cc(Cl)c4	45P	3-(5-amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-n-(3,5-dichlorobenzyl)-benzamide
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3[nH]nc(c3)c4ccc(N)c(C)c4	45Q	n-[3-(4-amino-3-methylphenyl)-1h-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
COc1cc(ccc1C(=O)Nc2ccc3CC[NH2+]CCc3c2)c4c[nH]nc4	45R	7-{[2-methoxy-4-(1h-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1h-3-benzazepinium
Cc1[nH]c(cc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN	45S	n-[2-(aminomethyl)-5-chlorobenzyl]-1-[(5-methyl-1h-pyrrol-2-yl)carbonyl]-l-prolinamide
NC1=Nc2n(C[C@@H](COCC[P](O)(O)=O)OCC[P](O)(O)=O)cnc2C(=O)N1	45T	{[(2s)-3-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)
NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)COC3CCCC3)cc1	45U	(s)-n-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide
CN(C)C(=O)C[C@@H]1N(C=Cc2ccccc12)C(C)=O	45V	2-[(1s)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-n,n-dimethylacetamide
OC(=O)[C@H]1C[C@@H](CN1)OC#C	45W	(4s)-4-(ethynyloxy)-d-proline
NCCc1cccnc1	45X	2-(pyridin-3-yl)ethanamine
NNC(=O)Cc1ccc(F)cc1	45Y	2-(4-fluorophenyl)acetohydrazide
[O-][N+](=O)c1ccc(Oc2ccc(F)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N	45Z	2,2'-[(4-fluorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)
Cc1cccc(n1)C2=C(CNN2)c3ccc4ncccc4n3	460	2-[5-(6-methylpyridin-2-yl)-2,3-dihydro-1h-pyrazol-4-yl]-1,5-naphthyridine
C[C@@H](N(C)C)c1ccc(N2CC[C@H](N[S](=O)(=O)/C=C/c3sc(Cl)cc3)C2=O)c(F)c1	461	(e)-2-(5-chlorothiophen-2-yl)-n-[(3s)-1-{4-[(1r)-1-(dimethylamino)ethyl]-2-fluorophenyl}-2-oxopyrrolidin-3-yl]ethenesulfonamide
CCCOc1ccc(cc1)c2csc(c2CC(=O)NC(N)=N)c3ccccc3Cl	462	n-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide
CC(=O)Nc1cccc(CN)c1	463	n-[3-(aminomethyl)phenyl]acetamide
NC(=O)NC1=CC2=C(Cc3[nH]cc(c3)c4cccc(c4)C(=O)NCCN5CCCCC5)C(=O)N=C2C=C1	464	3-[5-({5-[(aminocarbonyl)amino]-2-oxo-2h-indol-3-yl}methyl)-1h-pyrrol-3-yl]-n-(2-piperidin-1-ylethyl)benzamide
CN1C(=O)c2cc(nc3c(N=C)c(Cl)c(N)c1c23)C(N)=O	465	8-amino-7-chloro-1-methyl-6-(methylideneamino)-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide
CCOc1cccc(c1)c2ccc3c([nH]nc3NC(=O)c4ccccc4)c2	466	n-[6-(3-ethoxyphenyl)-1h-indazol-3-yl]benzamide
CC(C)(Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)NCC(F)(F)F	467	n~2~-[2-(5-chloro-1h-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-n-(2,2,2-trifluoroethyl)-d-alaninamide
Cc1c(Cl)cccc1NC(=O)[C@@H]2CN(C3CCCCC3)C(=O)C2	468	(3s)-n-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
C[C@H]1CN([C@H](C)CN1Cc2ccc(F)cc2)C(=O)c3cc4c(cc3Cl)n(C)cc4C(=O)C(=O)N(C)C	469	2-(6-chloro-5-{[(2r,5s)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1h-indol-3-yl)-n,n-dimethyl-2-oxoacetamide
CCCCN(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)c4nc(C)cc(C)n4	46A	n-butyl-4,6-dimethyl-n-{[2'-(2h-tetrazol-5-yl)biphenyl-4-yl]methyl}pyrimidin-2-amine
CCCCNc1n2cc(Br)ccc2nc1c3ccc(OCC(O)=O)cc3	46B	{4-[6-bromo-3-(butylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy}acetic acid
CCC(=O)C1=C(c2ccccc2)c3cc(Cl)ccc3C(=O)N1Cc4ccc(cc4)C(O)=O	46C	4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1h)-yl)methyl]benzoic acid
C[C@@]1(OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3C(O)=O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(O)=O	46D	(4ar,6r,7s,8r,8ar)-8-((5r,6r)-3-carboxy-tetrahydro-4,5,6-trihydroxy-2h-pyran-2-yloxy)-hexahydro-6,7-dihydroxy-2-methylpyrano[3,2-d][1,3]dioxine-2-carboxylic acid)
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC	46E	(2r)-3-{[(s)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate
COc1ccc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4ccc(Cl)nn4)cc1	46F	(2r)-4-(6-chloropyridazin-3-yl)-n-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide
COc1cnc2ccc(cc2c1)[C@@](C)(F)c3nnc4n3cc(cc4F)c5onc(C)c5	46G	6-{(1r)-1-fluoro-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-methoxyquinoline
O=C([C@H]1CCCNC1)N2CCCCC2	46H	(3s)-piperidin-3-yl(piperidin-1-yl)methanone
O[C@H]1[C@@H](O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O)O[P](O)(O)=O	46I	beta-d-glucopyranosyl 1,3,4,6-tetrakisphosphate
O=C([C@@H]1CCCNC1)N2CCCCC2	46J	(3r)-piperidin-3-yl(piperidin-1-yl)methanone
CC(=O)N[S](=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccc4ncsc4c23)cc1	46K	n-[(4-{[(z)-(7-oxo-6,7-dihydro-8h-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide
CN(C)c1ccc(cn1)C(O)=O	46L	6-(dimethylamino)pyridine-3-carboxylic acid
C[C@@]1(OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(O)=O	46M	(4ar,6r,7s,8r,8as)-hexahydro-6,7,8-trihydroxy-2-methylpyrano[3,2-d][1,3]dioxine-2-carboxylic acid
C1CN[C@H](C1)c2ccc3OCCOc3c2	46O	(2r)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
Cn1ccnc1c2sc(N)nc2C	46P	4-methyl-5-(1-methyl-1h-imidazol-2-yl)-1,3-thiazol-2-amine
CC[C@](C)(CN)N1CCOCC1	46Q	(2r)-2-methyl-2-(morpholin-4-yl)butan-1-amine
FC(F)(F)CNC(=O)c1ccon1	46R	n-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide
Cc1cc(ncn1)N2CCCCCC2	46S	1-(6-methylpyrimidin-4-yl)azepane
CC(C)N=C1CC=CC=CC1=NC(C)C	46T	(1e,2e)-n,n'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine
NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)COC3CCCCC3)cc1	46U	(s)-n-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide
CNC(=S)Nc1ccc(Br)cc1Cl	46V	1-(4-bromo-2-chlorophenyl)-3-methylthiourea
CC1CCN(CC1)C(N)=N	46W	4-methylpiperidine-1-carboximidamide
Nc1n[nH]c(N2CCCC2)c1C#N	46X	3-amino-5-(pyrrolidin-1-yl)-1h-pyrazole-4-carbonitrile
Cc1cc(C)c(C#N)c(NCCCN2CCOCC2)n1	46Y	4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile
O[C@H]1O[C@H](O[P](O)(=O)OCCc2ccccc2)[C@@H](O)[C@@H]1F	46Z	(2r,3r,4s,5s)-4-fluoro-3,5-dihydroxytetrahydrofuran-2-yl 2-phenylethyl hydrogen (s)-phosphate
CCC\C=C(/CCC)C1=C(c2ccccc2)[C@@]3(CCC[C@@H]3C1)Nc4ccccc4	470	(3as,6ar)-5-[(4e)-oct-4-en-4-yl]-n,4-diphenyl-2,3,6,6a-tetrahydropentalen-3a(1h)-amine
CCC(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)N\C(C)=C/C(=O)c4ccc(cc4)C(F)(F)F	471	n-((2s)-2-({(1z)-1-methyl-3-oxo-3-[4-(trifluoromethyl) phenyl]prop-1-enyl}amino)-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}propyl)propanamide
CN1C(=N[C@](c2ccncc2)(c3cccc(c3)c4cccnc4)C1=O)N	472	(5s)-2-amino-3-methyl-5-pyridin-4-yl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4h-imidazol-4-one
CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CCC(F)(F)C1)[C@H]2CC[C@@H](CC2)c3ccc4ncnn4c3	474	(2s,3s)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-n,n-dimethyl-4-oxo-2-(trans-4-[1,2,4]triazolo[1,5-a]pyridin-6-ylcyclohexyl)butanamide
OC[C@H]1O[C@@H](NC(=O)C(=O)Nc2ccccn2)[C@H](O)[C@@H](O)[C@@H]1O	475	n-[oxo(pyridin-2-ylamino)acetyl]-beta-d-glucopyranosylamine
CCCCc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1	476	3-butyl-1-(2,2-diphosphonoethyl)pyridinium
CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(sc34)C(F)F	477	3-{2-[5-(difluoromethyl)-2h-thieno[3,2-c]pyrazol-3-yl]-1h-indol-6-yl}pentan-3-ol
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)[S](=O)(=O)c3ccc(N)cc3	478	{3-[(4-amino-benzenesulfonyl)-isobutyl-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid tetrahydro-furan-3-yl ester
C[C@H](NC(=O)CCC(=O)c1sccc1)c2cccnc2	479	4-oxo-n-[(1s)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide
NCC(=O)c1ccc(Br)cc1	47A	2-amino-1-(4-bromophenyl)ethanone
Fc1ccc(cc1F)c2cn3ccnc3nn2	47B	3-(3,4-difluorophenyl)imidazo[2,1-c][1,2,4]triazine
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=NC2=O)NOCC=C	47C	2'-deoxy-n-(prop-2-en-1-yloxy)cytidine 5'-(dihydrogen phosphate)
OC(=O)CN1C=CC(=O)N(Cc2sc3ccc(Cl)cc3n2)C1=O	47D	{3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl}acetic acid
O[C@@H](C(O)=O)c1cccc(Cl)c1	47E	(2r)-(3-chlorophenyl)(hydroxy)ethanoic acid
CC(=O)Nc1ccc(cc1)c2csc(Nc3ccccc3)n2	47F	n-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]acetamide
COc1ccc(CN)cc1O	47G	5-(aminomethyl)-2-methoxyphenol
CC1=CC(C)(C)Nc2cc3OCOc3cc12	47H	6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline
Oc1ccc(cc1)c2ccc3c([nH]nc3c4ccc(cc4)N5CC[NH2+]CC5)c2	47I	4-[3-(4-piperazin-4-ium-1-ylphenyl)-1h-indazol-6-yl]phenol
Cn1nc(C)cc1CN	47J	1-(1,3-dimethyl-1h-pyrazol-5-yl)methanamine
CC1CCN(CC1)CC(=O)Nc2onc(c2)C(C)C	47K	2-(4-methylpiperidin-1-yl)-n-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide
O=C(NC[C@H]1CCCO1)C2CCCCC2	47L	n-[(2r)-tetrahydrofuran-2-ylmethyl]cyclohexanecarboxamide
NCc1oc(cc1)C(F)(F)F	47M	1-[5-(trifluoromethyl)furan-2-yl]methanamine
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H]3CO[C@H]([C@@H]3O)[C@@H]2O)[C@H]1O	47N	neoagarobiose
C[C@@H](C1CC1)N(C)CC2=Nc3ccccc3C(=O)N2	47P	2-({[(1s)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3h)-one
O=C1Nc2ccc(NCc3ccccn3)cc2N1	47Q	5-[(pyridin-2-ylmethyl)amino]-1,3-dihydro-2h-benzimidazol-2-one
CCN(CC)C(C)=N	47R	(1z)-n,n-diethylethanimidamide
CN(C)c1cccc(c1)C(=O)NN	47S	3-(dimethylamino)benzohydrazide
C[C@H]1CC[C@@H](CC1)NC(=O)[C@H]2CCCO2	47T	(2r)-n-(trans-4-methylcyclohexyl)tetrahydrofuran-2-carboxamide
Cn1nc(C)c(CC(=O)Nc2ccccn2)c1C	47U	n-(pyridin-2-yl)-2-(1,3,5-trimethyl-1h-pyrazol-4-yl)acetamide
Cc1oc(C)c(c1)C(=O)Nc2ccncc2	47V	2,5-dimethyl-n-(pyridin-4-yl)furan-3-carboxamide
COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH+]4CC[NH2+]CC4	47W	1-(4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}-2-methoxybenzyl)piperazinediium
Oc1ccc2C(=O)C(=COc2c1)c3ccc(O)c(O)c3	47X	3-(3,4-dihydroxyphenyl)-7-hydroxy-4h-chromen-4-one
CN(C)CCCN1C=Nc2oc(C)c(C)c2C1=N	47Y	3-[(4e)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4h)-yl]-n,n-dimethylpropan-1-amine
CC(C)[C@H](N)c1ncnn1C	47Z	(1s)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CCCCCCCC(=O)OC[C@@H](O)CO	480	(2s)-2,3-dihydroxypropyl octanoate
CN1CCN(CC1)C(=O)c2ccc(Nc3nc(cn4ccnc34)c5cccc(NC(=O)c6ccc(cc6)C(C)(C)C)c5)cc2	481	4-tert-butyl-n-{3-[8-({4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benzamide
CCCC(=O)CC(=O)N[C@H]1CCOC1=O	482	3-oxo-n-[(3s)-2-oxotetrahydrofuran-3-yl]hexanamide
C[C@@H]1CC[C@H](CC1)NC(=O)Cn2ccnc2	483	2-(1h-imidazol-1-yl)-n-(trans-4-methylcyclohexyl)acetamide
CCCc1cc(ccc1c2cc(CCc3ccc(CO)c(CO)c3)ccc2C)C(O)(CC)CC	484	3-(5'-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol
C[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(O)=O	485	[2-amino-3-(4-hydroxy-phenyl)-propionylamino]-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yl)-acetic acid
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)N(C)C	486	11-(4-dimethylamino-phenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,13,14,15,16,17-dodec ahydro-cyclopenta[a]phenanthren-3-one
C[C@H](N1CCCCCC1)c2nc(N)nc(n2)N(C)C	487	6-[(1s)-1-(azepan-1-yl)ethyl]-n,n-dimethyl-1,3,5-triazine-2,4-diamine
CN1[C@@H](CS[C@@H]1[C@H]2CSC(=N2)c3ccccc3O)C(O)=O	488	(2r,4r)-2-[(4r)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid
NC[C@@H](O)c1ccc(F)cc1	489	(1s)-2-amino-1-(4-fluorophenyl)ethanol
Oc1ccc(Nc2ncc(F)c(Nc3ccc(NC(=O)c4ccccc4Cl)cc3)n2)cc1	48B	2-chloro-n-[4-({5-fluoro-2-[(4-hydroxyphenyl)amino]pyrimidin-4-yl}amino)phenyl]benzamide
C[C@@H](N)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O	48C	5'-(d-alanylamino)-5'-deoxyuridine
CO[C@H]1\C=C\CCCCC(=O)CCC(=C/[C@H](C)[C@@H]1O)/C	48D	(4e,6s,7s,8s,9e)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-one
OC[C@@H](n1cc(nn1)c2ccccc2)C(=O)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O	48E	5'-deoxy-5'-{[(2r)-3-hydroxy-2-(4-phenyl-1h-1,2,3-triazol-1-yl)propanoyl]amino}uridine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H](O)[C@@H](O)C(=O)CO)[C@@H](O)[C@H]3O	48F	[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2r,3r)-2,3,5-tris(oxidanyl)-4-oxidanylidene-pentyl] hydrogen phosphate
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2cccc3ccccc23)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	48G	n-[(2s,3s,4r)-3,4-dihydroxy-1-{[6-o-(naphthalen-1-ylcarbamoyl)-alpha-d-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
CC(=NCC(O)=O)C(=O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	48H	2-[(e)-[(4r)-5-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-ylidene]amino]ethanoic acid
OC(=O)CN1C=CC(=O)N(Cc2ccc(Cl)c(c2)[N+]([O-])=O)C1=O	48I	[3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl]acetic acid
OC(O)C(O)=O	48J	dihydroxyacetic acid
CN(C)CCN[S](=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1	48K	n-[2-(dimethylamino)ethyl]-4-{[(z)-(2-oxo-1,2-dihydro-3h-indol-3-ylidene)methyl]amino}benzenesulfonamide
COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cc(Br)ccc5F	48L	4-({(4s,5r)-4-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1h-imidazol-1-yl}carbonyl)piperazin-2-one
CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5)C#N	48M	4-[(4s,5r)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-1-(3-oxidanylidenepiperazin-1-yl)carbonyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxy-benzenecarbonitrile
C[C@H](N=CC(O)=O)C(=O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	48N	(2e)-2-[(2s,4r)-5-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-yl]iminoethanoic acid
C[C@H](N=[N+]=N)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O	48O	5'-deoxy-5'-{[(2s)-2-(triaza-1,2-dien-2-ium-1-yl)propanoyl]amino}uridine
OCC1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O	48P	(1r,4r,5r)-1,4,5-trihydroxy-3-hydroxymethylcyclohex-2-ene-1-carboxylic acid
CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N\C(=C/c2ccccc2)[C@H](O)CNC(C)(C)c3cccc(OC)c3)N4CCCCC4	48Q	~{n}1-[(~{z},3~{r})-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-but-1-en-2-yl]-5-piperidin-1-yl-~{n}3,~{n}3-dipropyl-benzene-1,3-dicarboxamide
C[C@H](CON=C1c2ccccc2c3ccccc13)C(=O)N[S](C)(=O)=O	48R	(2r)-3-[(9h-fluoren-9-ylideneamino)oxy]-2-methyl-n-(methylsulfonyl)propanamide
CN(O)C(=O)C[C@@H](C[P](O)(O)=O)c1ccc(C)cc1	48S	[(2r)-4-[hydroxy(methyl)amino]-2-(4-methylphenyl)-4-oxobutyl]phosphonic acid
N[C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(cc1)c2ccccc2)C(=O)NCC(O)=O)C(O)=O	48T	l-gamma-glutamyl-s-(2-biphenyl-4-yl-2-oxoethyl)-l-cysteinylglycine
CN(C)C(=O)c1ccc(N2CC[C@H](N[S](=O)(=O)\C=C\c3sc(Cl)cc3)C2=O)c(F)c1	48U	4-[(3s)-3-({[(e)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxopyrrolidin-1-yl]-3-fluoro-n,n-dimethylbenzamide
N[C@@H](CSCC(O)=O)C(N)=O	48V	{[(2r)-2,3-diamino-3-oxopropyl]sulfanyl}acetic acid
C[C@H](N1CC[C@H](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCN(C)C(=O)CC4	48W	6-chloro-n-{(3s)-1-[(2s)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulf onamide
OC(=O)CCO[P](O)(O)=O	48X	3-(phosphonooxy)propanoic acid
O[C@H]([C@H](CCC(O)=O)C(O)=O)C(O)=O	48Y	(1r,2s)-1-hydroxybutane-1,2,4-tricarboxylic acid
O[C@H]1O[C@H](CO[P](O)(S)=O)[C@@H](O)[C@@H]1F	48Z	2-deoxy-2-fluoro-5-o-thiophosphono-alpha-d-arabinofuranose
Cn1cc(c(COc2ccc(cc2)c3cccc4n(C)cnc34)n1)C5=CN(C)C(=O)C=C5	490	1-methyl-5-(1-methyl-3-{[4-(1-methyl-1h-benzimidazol-4-yl)phenoxy]methyl}-1h-pyrazol-4-yl)pyridin-2(1h)-one
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P](O)(O)=O)[C@@H]1NC(C)=O)C(O)=O	491	2-acetamido-3-o-[(1r)-1-carboxyethyl]-2-deoxy-1-o-phosphono-alpha-d-glucopyranose
NCc1sc(cc1)c2sccc2	492	1-(2,2'-bithiophen-5-yl)methanamine
CC(=O)N[C@@H](Cc1ccc(OCC(O)=O)c(c1)[P](O)(O)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O	493	{4-[2-acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid
Clc1ccc(Oc2cc(Cl)cc(\C=C\C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1	494	(2e)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
ClC1=NNC(=O)c2ccccc12	495	4-chlorophthalazin-1(2h)-one
NC(=O)c1c(NC(=O)Cn2cc(CO)c(n2)C(F)(F)F)sc3CCCCc13	496	2-({[4-(hydroxymethyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CC[C@H]1CNCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(N)=N)cc12	497	6-[amino(imino)methyl]-n-[(4r)-4-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-naphthamide
[Ru]|1|2|3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5C|6(C|7=C|8%10)c%11cnnn%11c%12ccc(cc%12)[S](N)(=O)=O	498	p-(5-ruthenocenyl-1h-1,2,3-triazol-1-yl)benzenesulfonamide
Nc1oc(nn1)c2c[nH]c3ncc(cc23)c4c[nH]c5ccccc45	499	5-[5-(1h-indol-3-yl)-1h-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-amine
CC(=O)N[C@@H]1[C@@H](N)C=C(O[C@H]1[C@H](O)[C@H](O)CN)C(O)=O	49A	4,9-amino-2,4-deoxy-2,3-dehydro-n-acetyl-neuraminic acid
Nc1ncc(cc1C2=NNC(=S)O2)c3cnc4ccccc4c3	49B	5-[2-amino-5-(quinolin-3-yl)pyridin-3-yl]-1,3,4-oxadiazole-2(3h)-thione
OC1=C(Sc2ccccc2Cl)C(=O)O[C@]3(CCc4ccccc34)C1	49C	(1r)-5'-[(2-chlorophenyl)sulfanyl]-4'-hydroxy-2,3-dihydrospiro[indene-1,2'-pyran]-6'(3'h)-one
C[C@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)c4ccc(Cl)cc4	49D	6-{[(1s)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
C[C@@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)c4ccc(Cl)cc4	49E	6-{[(1r)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
COCC[C@@H]1CCCN1	49F	(2s)-2-(2-methoxyethyl)pyrrolidine
Cn1ccc(CNCCc2ccccc2)n1	49G	n-[(1-methyl-1h-pyrazol-3-yl)methyl]-2-phenylethanamine
COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5	49H	4-({(4s,5r)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1h-imidazol-1-yl}carbonyl)piperazin-2-one
OC(=O)c1c(NC(=O)c2ccccc2)scc1[C@@H]3CCc4ccccc4C3	49I	2-benzamido-4-[(2~{r})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid
COc1cc(ccc1N)c2cnc3c(snc3c2)N4CCOCC4	49J	2-methoxy-4-[3-(morpholin-4-yl)[1,2]thiazolo[4,3-b]pyridin-6-yl]aniline
CN(CCN)Cc1cn[nH]c1c2ccc(F)cc2	49K	n-{[5-(4-fluorophenyl)-1h-pyrazol-4-yl]methyl}-n-methylethane-1,2-diamine
CNCCN(C)Cc1c[nH]nc1c2ccc(O[C@H]3C[C@@H](C3)OCCC4CCOCC4)cc2	49L	n,n'-dimethyl-n-({3-[4-({trans-3-[2-(tetrahydro-2h-pyran-4-yl)ethoxy]cyclobutyl}oxy)phenyl]-1h-pyrazol-4-yl}methyl)ethane-1,2-diamine
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](/C=C/[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	49M	(1r)-1,5-anhydro-1-[(1e,3s,4s,5r)-4,5-dihydroxy-3-(nonacosanoylamino)nonadec-1-en-1-yl]-d-galactitol
FC(F)(F)c1cccnc1N2CCNCC2	49N	1-[3-(trifluoromethyl)pyridin-2-yl]piperazine
N#Cc1cccnc1N2CCNCC2	49O	2-(piperazin-1-yl)pyridine-3-carbonitrile
Oc1cnn(c1)c2cccc(c2)C(F)(F)F	49P	1-[3-(trifluoromethyl)phenyl]-1h-pyrazol-4-ol
OCCCc1ccc(OCc2ccccc2)cc1	49Q	3-[4-(benzyloxy)phenyl]propan-1-ol
CC(C)(C)OC(=O)N[C@H]1CNc2ccccc2C1	49R	tert-butyl (3r)-1,2,3,4-tetrahydroquinolin-3-ylcarbamate
CC(=O)N[C@@H]1[C@H](O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	49S	2-acetamido-2-deoxy-beta-d-mannopyranuronic acid
C[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O	49T	2-acetamido-2-deoxy-alpha-d-fucopyranose
NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC3CCCC3)cc1	49U	(s)-n-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
CC(=O)N[C@@H]1[C@H](O)OC(=C[C@@H]1O)C(O)=O	49V	2-acetamido-2,4-dideoxy-alpha-l-erythro-hex-4-enopyranuronic acid
CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC(C)(C)c3ccccn3)N4CC=CC=C4	49W	n'-[(2s,3s)-3-hydroxy-1-phenyl-4-{[2-(pyridin-2-yl)propan-2-yl]amino}butan-2-yl]-n,n-dipropyl-5-(pyridin-1(2h)-yl)benzene-1,3-dicarboxamide
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](NC(=O)CCCCCCCc1ccccc1)/C=C/[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O	49X	(1r)-1,5-anhydro-1-{(1e,3s,4s,5r)-4,5-dihydroxy-3-[(8-phenyloctanoyl)amino]nonadec-1-en-1-yl}-d-galactitol
CCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CC\C=C/CCCC[C@@H]2C[C@H]2CCCCCCCCCC	49Y	(4z)-9-[(1r,2r)-2-decylcyclopropyl]-n-[(2s,3s,4s)-1-(alpha-d-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]non-4-enamide
Cc1sc(CNCCc2ccccc2F)cc1	49Z	2-(2-fluorophenyl)-n-[(5-methylthiophen-2-yl)methyl]ethanamine
Oc1ccccc1CNCCC23CC4CC(CC(C4)C2)C3	4A0	2-[({2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethyl}amino)methyl]phenol
CCC[S](=O)(=O)Nc1ccccc1C(O)=O	4A1	2-[(propylsulfonyl)amino]benzoic acid
COc1ccc(cc1F)N=C2Nc3cc(ccc3N2Cc4ccccc4C(F)(F)F)C(O)=O	4A2	(2e)-2-(3-fluoranyl-4-methoxy-phenyl)imino-1-[[2-(trifluoromethyl)phenyl]methyl]-3h-benzimidazole-5-carboxylic acid
Nc1ccc(cc1O)C(O)=O	4A3	4-amino-3-hydroxybenzoic acid
OC(=O)Cn1cc(Br)c(n1)C2CC2	4A5	(4-bromo-3-cyclopropyl-1h-pyrazol-1-yl)acetic acid
[Ru]|1|2|3|4|5|C6=C|1[C]|2(=C|3C|4=[C]|56=C)=C(C)C	4A6	[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]ruthenium
COc1ccc(c(OC)c1)[S](=O)(=O)Nc2ccc3N(C)C(=O)CCc3c2	4A7	2,4-dimethoxy-n-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzenesulfonamide
COc1ccc(cc1)[S](=O)(=O)Nc2ccc3N(C)C(=O)N(C)c3c2	4A8	n-(1,3-dimethyl-2-oxo-2,3-dihydro-1h-benzimidazol-5-yl)-4-methoxybenzenesulfonamide
Cc1nc(Nc2sc(cn2)C(=O)Nc3cccc(NC(=O)c4cccc(c4)C(F)(F)F)c3)cc(n1)N5CCN(CCO)CC5	4A9	2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-n-(3-{[3-(trifluoromethyl)benzoyl]amino}phenyl)-1,3-thiazole-5-carboxamide
Nc1c(O)c(Cl)ccc1C(O)=O	4AA	4-chloro-3-hydroxyanthranilic acid
C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)nc(N)c2N1	4AB	2,4-diamino-6-[2,3-dihydroxy-prop-3-yl]-5,6,7,8-tetrahydropteridine
CC(=O)NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	4AC	n(4)-acetylcytidine-5'-monophosphate
NC(=O)C[C@H]([NH3+])C(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	4AD	4-amino-1,4-dioxobutan-2-aminium adenosine-5'-monophosphate
COc1ccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccccc4)cc1	4AE	n-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1h-benzimidazol-5-yl]benzenesulfonamide
CC(=O)c1ccc(C[C@H](N)C(O)=O)cc1	4AF	4-acetyl-l-phenylalanine
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC	4AG	(2r)-3-hydroxypropane-1,2-diyl dihexadecanoate
COC(=O)N[C@H](C(=O)NN(Cc1ccc(cc1)c2cccnc2)C[C@@](O)(Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45)C(C)(C)C	4AH	{(1s)-1-[n'-[(2s)-2-hydroxy-2-((1s,2r)-2-hydroxy-indan-1-ylcarbamoyl)-3-phenyl-propyl]-n'-[4-(pyridine-2-yl)-benzyl]-hydrazinocarbonyl]-2,2-dimethyl-propyl}-carbamic acid methyl ester
NC(=N)NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c3ccccc3)C(=O)NCC4CCCCC4	4AI	(3s)-n-[(2s)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1h-isoquinoline-3-carboxamide
Oc1cccc(c1)c2oc(nn2)c3cc(Cl)c(O)c(Cl)c3	4AJ	2,6-dichloro-4-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol
N[C@@H](CCCCN[S](O)(=O)=O)C(O)=O	4AK	n~6~-sulfo-l-lysine
NCc1ccc(CO)cc1	4AL	[4-(aminomethyl)phenyl]methanol
CC(=O)N[C@@H]1[C@@H](N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	4AM	4-amino-2-deoxy-2,3-dehydro-n-acetyl-neuraminic acid
Nc1ccc2C(=O)NC(=O)c3cccc1c23	4AN	6-amino-benzo[de]isoquinoline-1,3-dione
CCOc1nc(N=C(N)N)nc2c(C)cccc12	4AO	2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine
Nc1cc[nH+]cc1	4AP	4-aminopyridine
Cn1cccc1CNCCc2c[nH]c3ccccc23	4AQ	2-(1h-indol-3-yl)-n-[(1-methyl-1h-pyrrol-2-yl)methyl]ethanamine
Cc1cccc(C)c1C(=O)OCC(=O)[C@@H](N)CCCNC(N)=[NH2+]	4AR	amino({(4s)-4-amino-6-[(2,6-dimethylbenzoyl)oxy]-5-oxohexyl}amino)methaniminium
CNCc1nccn1C	4AS	n-methyl-1-(1-methyl-1h-imidazol-2-yl)methanamine
CC(=O)CCCC(O)=O	4AT	5-oxohexanoic acid
O=C(c1[nH]ccc1)c2[nH]c3ccccc3n2	4AU	1h-benzimidazol-2-yl(1h-pyrrol-2-yl)methanone
CNCc1cc(ccc1Cl)[N+]([O-])=O	4AV	1-(2-chloro-5-nitrophenyl)-n-methylmethanamine
N[C@@H](Cc1c[nH]c2cccnc12)C(O)=O	4AW	4-azatryptophan
N[C@@H]1CONC1=O	4AX	(r)-4-amino-isoxazolidin-3-one
OC(=O)c1ccc(CBr)cc1	4AY	4-(bromomethyl)benzoic acid
NCc1ccc(cc1)C(O)=O	4AZ	4-(aminomethyl)benzoic acid
OCCCn1nnc2c(Br)c(Br)c(Br)c(Br)c12	4B0	3-(4,5,6,7-tetrabromo-1h-benzotriazol-1-yl)propan-1-ol
[O-][N+](=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5cccc(c5)[N+]([O-])=O	4B1	n-benzyl-n-[(3s,4s)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide
C[C@]1(CCSC(=N1)N)c2cc(c(F)cc2F)c3cncnc3	4B2	(4s)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4h-1,3-thiazin-2-amine
CC1(C)CC(CC(C)(C)C1)Nc2cccc(c2)c3sc(C(O)=O)c(OCC(O)=O)c3Br	4B3	4-bromo-3-(carboxymethoxy)-5-{3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl}thiophene-2-carboxylic acid
CC(C)C[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)C(N)=O	4B5	n-{(2r,4s,5s)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-hydroxy-6-phenylhexanoyl}-l-leucyl-l-phenylalaninamide
CC(=O)Nc1ccc(cc1)c2csc(Nc3ccccc3F)n2	4B6	n-{4-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide
Cc1nc(Nc2sc(cn2)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc(n1)N5CCN(CCO)CC5	4B7	2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-n-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
Oc1ccc(cc1)c2oc(nn2)c3cc(Cl)c(O)c(Cl)c3	4B8	2,6-dichloro-4-[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol
OC(=O)CCNCc1ccc(cc1)C(O)=O	4BA	4-[(2-carboxy-ethylamino)-methyl]-benzoic acid
CC(C)(C)c1ccc(cc1)C(=O)N\N=C\c2cc(Br)c(O)c(Br)c2O	4BB	4-tert-butyl-n'-[(1e)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
CCc1cc(c(O)cc1O)c2n[nH]c(C(O)=O)c2c3ccc4OCOc4c3	4BC	4-(1,3-benzodioxol-5-yl)-5-(5-ethyl-2,4-dihydroxyphenyl)-2h-pyrazole-3-carboxylic acid
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)C(F)(F)[P@@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O	4BD	5'-o-[(s)-{difluoro[(s)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]thymidine
Oc1c(Br)cc(/C=N/NC(=O)c2ccc(Br)cc2)c(O)c1Br	4BE	4-bromo-n'-[(1e)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
N[C@@H](Cc1ccc(Br)cc1)C(O)=O	4BF	4-bromo-l-phenylalanine
NCC(=O)Nc1ccc(OCc2ccccc2)cc1	4BG	n-[4-(benzyloxy)phenyl]glycinamide
Oc1cc(O)c(cc1Cl)c2[nH]ncc2N3CCNCC3	4BH	4-chloro-6-(4-piperazin-1-yl-1h-pyrazol-5-yl)benzene-1,3-diol
Cc1nc2ccccc2c(c3ccc(Cl)cc3)c1[C@H](OC(C)(C)C)C(O)=O	4BI	(2s)-tert-butoxy[4-(4-chlorophenyl)-2-methylquinolin-3-yl]ethanoic acid
COc1ccc(cc1OC)[S](=O)(=O)Nc2cc3N(C)C(=O)N(C)c3cc2Oc4cccc(OCc5ccccc5)c4	4BJ	n-{6-[3-(benzyloxy)phenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1h-benzimidazol-5-yl}-3,4-dimethoxybenzenesulfonamide
CC(C)COc1cccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4cn(C)c(C)n4)c1	4BK	n-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1h-benzimidazol-5-yl}-1,2-dimethyl-1h-imidazole-4-sulfonamide
Cc1ccc2cc([nH]c2c1)C(O)=O	4BL	6-methyl-1h-indole-2-carboxylic acid
OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F	4BM	n-{[(2r)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O[P](O)(O)=O)n6cnc7c(N)ncnc67	4BN	3-oxo-4-pregnene-20-carboxyl-coenzyme a
N[C@@H](CC(O)=O)C(=O)Nc1ccc(OCc2ccccc2)cc1	4BO	(3s)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]butanoic acid
BrCc1ccc(cc1)c2ccc(CBr)cc2	4BP	4,4'-bis(bromomethyl)biphenyl
N[C@@H](CCC(=O)Nc1ccc(OCc2ccccc2)cc1)C(O)=O	4BQ	(2s)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid
Cc1ccc(OCC[PH]([O-])=O)cc1	4BR	2-(4-methylphenoxy)ethylphosphinate
NCCCC(=O)Nc1ccc(OCc2ccccc2)cc1	4BS	4-amino-n-[4-(benzyloxy)phenyl]butanamide
NC(=N)SCCc1ccc(CCSC(N)=N)cc1	4BT	2-{2-[4-(2-carbamimidoylsulfanyl-ethyl)-phenyl]-ethyl}-isothiourea
N[C@@H](CCC(=O)Nc1ccc(OC[C@@H](O)c2ccccc2)cc1)C(O)=O	4BU	(2s)-2-amino-5-[[4-[(2s)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid
Cn1cnc(c1)[S](=O)(=O)Nc2cc3N(C)C(=O)N(C)c3cc2Oc4cccc(OC[C@H]5CCOC5)c4	4BV	n-(1,3-dimethyl-2-oxo-6-{3-[(3s)-tetrahydrofuran-3-ylmethoxy]phenoxy}-2,3-dihydro-1h-benzimidazol-5-yl)-1-methyl-1h-imidazole-4-sulfonamide
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3O)n6cnc7c(N)ncnc67	4BW	2-amino-9-[(2r,3r,3as,5r,7ar,9r,10r,10as,12r,14ar)-9-(6-amino-9h-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2h,7h-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6h-purin-6-one
OC(=O)CCc1[nH]c2ccccc2n1	4BX	3-(1h-benzimidazol-2-yl)propanoic acid
Cc1ccc2[nH]c(cc2c1)C(O)=O	4BY	5-methyl-1h-indole-2-carboxylic acid
NC(=N)c1ccc(CO)cc1	4BZ	4-(hydroxymethyl)benzamidine
OC(=O)[C@@H](Cc1[nH]c2ccccc2n1)NC(=O)CCc3ccccc3	4C0	3-(1h-benzimidazol-2-yl)-n-(3-phenylpropanoyl)-d-alanine
CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1	4C1	n-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1h-benzimidazol-5-yl)-3,4-dimethoxybenzenesulfonamide
Cc1onc(C)c1[S](=O)(=O)NC2=C(N3CCC(CC3)NCc4ccc(cc4)C(F)(F)F)C(=O)C2=O	4C2	n-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CCCCC(/C)=C/C=C(C)/C(=O)C1=C(O)C=C(OC1=O)[C@H](C)CC/C=C/NC(=O)OC	4C4	myxopyronin b
COc1ccc(cc1)C(SC[C@H](N)C(O)=O)(c2ccccc2)c3ccccc3	4C5	(2r)-2-azanyl-3-[(4-methoxyphenyl)-diphenyl-methyl]sulfanyl-propanoic acid
Cc1ccc(CC2CCN(CC2)C3=C(N[S](=O)(=O)c4c(C)onc4C)C(=O)C3=O)cc1	4C6	3,5-dimethyl-n-{2-[4-(4-methylbenzyl)piperidin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}-1,2-oxazole-4-sulfonamide
CC(C)CCC[C@H](C)CCC[C@@H](C)CCO[P](O)(=O)O[P](O)(O)=O	4C7	(3r,7s)-3,7,11-trimethyldodecyl trihydrogen diphosphate
Brc1ccc(Oc2c(Br)cc(Br)cc2Br)c(Br)c1	4C8	2,4-dibromophenyl 2,4,6-tribromophenyl ether
CC(C)(C)C[C@@H](C#N)C(=O)N1CCC[C@H](C1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25	4C9	(2s)-2-({(3r)-3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}carbonyl)-4,4-dimethylpentanenitrile
CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCc4ccc(O)cc4	4CA	4-hydroxybenzyl coenzyme a
OB(O)c1ccc(cc1)C(O)=O	4CB	4-carboxyphenylboronic acid
Cn1c(CNc2ccc(cc2)C(N)=N)nc3cc(ccc13)C(=O)N(CCC(O)=O)c4ccccn4	4CC	n-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1h-benzimidazol-5-yl)carbonyl]-n-pyridin-2-yl-beta-alanine
Cc1ccccc1[C@H]2CCCN2C(=O)c3cc(Cl)c(O)cc3O	4CD	4-chloro-6-{[(2r)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
CN1CCN(CC1)C(=O)C[C@H](NC(=O)\C=C\c2cc(Cl)ccc2n3cnnn3)c4[nH]c(Cl)c(n4)c5ccc6NC(=O)C=C(O)c6c5	4CE	(2e)-n-[(1s)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1h-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1h-tetrazol-1-yl)phenyl]prop-2-enamide
N[C@@H](Cc1ccc(cc1)C#N)C(O)=O	4CF	4-cyano-l-phenylalanine
N[C@@H](CO[P](O)(O)=O)\C=C/1CCC[C@H]/1C(O)=O	4CG	(1r,2z)-2-[(2r)-2-amino-3-(phosphonooxy)propylidene]cyclopentanecarboxylic acid
Oc1ccc(Cl)cc1	4CH	4-chlorophenol
Oc1ccc2c(Oc3cc(O)ccc3[C@@]24OC(=O)c5cc(NC=S)ccc45)c1	4CI	n-[3',6'-bis(oxidanyl)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-5-yl]methanethioamide
CC(=O)Nc1ccc(cc1)c2csc(Nc3cccc(F)c3)n2	4CJ	n-{4-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide
OC(=O)c1ccc(cc1)C(=O)Nc2cc([nH]n2)C3CC3	4CK	4-[(5-cyclopropyl-1h-pyrazol-3-yl)carbamoyl]benzoic acid
Oc1ccc(Cl)cc1O	4CL	4-chlorobenzene-1,2-diol
C[P@](O)(=O)c1ccc(cc1)C(N)=N	4CM	(4-carbamimidoylphenyl)-methyl-phosphinic acid
CN1C(=O)Cc2cc(ccc12)c3csc(C)n3	4CN	1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydro-2h-indol-2-one
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c4ccc(O)cc4	4CO	4-hydroxyphenacyl coenzyme a
NC(=N)Nc1ccc(C[C@H](NC(=O)CSc2ccc(Cl)cc2)C(N)=O)cc1	4CP	2-[2-(4-chloro-phenylsulfanyl)-acetylamino]-3-(4-guanidino-phenyl)-propionamide
OC[C@H]1O[C@H](OC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]8CO)O[C@H]9[C@H](O)[C@@H](O)[C@H](O[C@@H]9CO)O[C@H]2[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O	4CQ	6-o-alpha-d-glucosyl-beta-cyclodextrin
CCN(C)C(=O)Oc1cccc2[C@@H](CCc12)\[N+](C)=C\C=C	4CR	(1r)-4-({[ethyl(methyl)amino]carbonyl}oxy)-n-methyl-n-[(1e)-prop-2-en-1-ylidene]indan-1-aminium
CC1=N[C@@H](CCN1)C(O)=O	4CS	(4s)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSc4ccc(Cl)cc4)C3)c[nH]c12	4CT	(3r,4s)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-ol
CCCOc1ccc(CC=C)cc1c2cc(\C=C\C(O)=O)ccc2O	4CU	(~{e})-3-[4-oxidanyl-3-(5-prop-2-enyl-2-propoxy-phenyl)phenyl]prop-2-enoic acid
CN[S](=O)(=O)c1ccc(N2CCOCC2)c(Nc3ncnc4[nH]cc(Br)c34)c1	4CV	3-[(5-bromo-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-n-methyl-4-(morpholin-4-yl)benzenesulfonamide
CN[S](=O)(=O)c1cccc(Nc2ncnc3[nH]cnc23)c1	4CW	n-methyl-3-(9h-purin-6-ylamino)benzenesulfonamide
CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(c3ccc(CC(C)C)c(c3)C#N)c(c2)C(F)(F)F)cc1	4CX	n-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide
N[C@@H](CCSC#N)C(O)=O	4CY	nitrilo-l-methionine
CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3CC(C)C)c(n2)c4ccccc4)cc1	4CZ	2-[4-(ethylsulfonyl)phenyl]-n-{5-[2-(2-methylpropyl)benzoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide
OC[C@H]1O[C@@H](NC(=O)NC(=O)CCc2ccc(cc2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O	4D0	n-{[3-(biphenyl-4-yl)propanoyl]carbamoyl}-beta-d-glucopyranosylamine
CC(C)c1ccc(/C=C/C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	4D1	n-({(2e)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}carbamoyl)-beta-d-glucopyranosylamine
CC(C)C[C@H](CNC(=O)c1cccnc1)Cc2ccc3OCOc3c2C(O)=O	4D2	5-[(2s)-4-methyl-2-[(pyridin-3-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid
COC(=O)\C=C(/C#N)c1ccc(F)cc1	4D3	methyl (2z)-3-cyano-3-(4-fluorophenyl)prop-2-enoate
N[C@@H]([C@H](O)CCNC(N)=N)C(O)=O	4D4	(2s,3r)-2-azanyl-5-carbamimidamido-3-oxidanyl-pentanoic acid
COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[C@H](CC(=O)N3CCOCC3)NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5	4D5	methyl (4-{4-chloro-2-[(1s)-1-({(2e)-3-[5-chloro-2-(1h-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4-yl)-3-oxopropyl]-1h-imidazol-5-yl}phenyl)carbamate
OB1O[C@@H](CC[C@@H]1NC(=O)Cc2sccc2)CC(O)=O	4D6	vaborbactam
Cc1occc1C(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(O)=O	4D7	3-(1h-benzimidazol-2-yl)-n-[(2-methylfuran-3-yl)carbonyl]-d-alanine
C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)[C@](C)([C@@H]4CC3)C(O)=O	4D8	(3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid
OC(=O)[C@@H](Cc1[nH]c2ccccc2n1)NC(=O)c3sc4ccccc4c3	4D9	3-(1h-benzimidazol-2-yl)-n-(1-benzothiophen-2-ylcarbonyl)-d-alanine
CN(C)c1ccc2C(=O)N(CC[C@H](N)C(O)=O)C(=O)c2c1	4DB	(2s)-2-amino-4-[5-(dimethylamino)-1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl]butanoic acid
C[S](=O)(=O)c1ccc(cc1)[C@@H](CC2CCCC2)C(=O)Nc3sccn3	4DC	(2r)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-n-(1,3-thiazol-2-yl)propanamide
C[C@@H](N)CCc1ccccc1	4DD	(2r)-4-phenylbutan-2-amine
CCOC(=O)c1c(C)nn(c1C)c2ccc(OC)cc2	4DE	1-(4-methoxyphenyl)-3,5-dimethyl-1h-pyrazole-4-carboxylic acid ethyl ester
CCN(c1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=O)(=O)c5c4)ncc3Cl	4DF	5-chloro-n~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-n~4~-ethyl-n~4~-(1h-indazol-4-yl)pyrimidine-2,4-diamine
NC1=Nc2n(COCCO[P](O)(O)=O)cnc2C(=O)N1	4DG	2-[(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)methoxy]ethyl dihydrogen phosphate
Cn1nc(cc1C(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(O)=O)c4ccccc4	4DH	3-(1h-benzimidazol-2-yl)-n-[(1-methyl-3-phenyl-1h-pyrazol-5-yl)carbonyl]-d-alanine
CN(C)CCCCSC(N)=N	4DI	4-(dimethylamino)butyl imidothiocarbamate
Cn1ncc2cc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45)ccc12	4DJ	3-(1h-indazol-4-yl{2-[(1-methyl-1h-indazol-5-yl)amino]pyrimidin-4-yl}amino)propan-1-ol
Cc1ncoc1c2cccc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45)c2	4DK	3-[1h-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)amino]propan-1-ol
OCCN(c1ccnc(Nc2ccc3CN[S](=O)(=O)c3c2)n1)c4cccc5[nH]ncc45	4DL	2-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1h-indazol-4-yl)amino]ethanol
Cc1c2C[C@H]3CC(=C(C(N)=O)C(=O)[C@@]3(O)C(=O)c2c(O)c4c(O)cccc14)O	4DM	(4as,12as)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide
OCCCN(c1ccnc(Nc2ccc3CN[S](=O)(=O)c3c2)n1)c4cccc5[nH]ncc45	4DN	3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1h-indazol-4-yl)amino]propan-1-ol
CN(c1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=O)(=O)c5c4)ncc3F	4DO	n~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-n~4~-(1h-indazol-4-yl)-n~4~-methylpyrimidine-2,4-diamine
CN(C)c1ccc2C(=O)N(C[C@H](N)C(O)=O)C(=O)c2c1	4DP	3-[5-(dimethylamino)-1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl]-l-alanine
CCN(c1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=O)(=O)c5c4)ncc3F	4DQ	n~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-n~4~-ethyl-5-fluoro-n~4~-(1h-indazol-4-yl)pyrimidine-2,4-diamine
O[S](=O)(=O)c1cc(ccc1/C=C/c2ccc(cc2[S](O)(=O)=O)N=C=S)N=C=S	4DS	4,4'-diisothiocyano-2,2'-stilbenedisulfonic acid
CCN(c1cccc2[nH]ncc12)c3nc(NC4=CCC5=CNN(CCCO)C5=C4)ncc3F	4DT	3-[6-({4-[ethyl(1h-indazol-4-yl)amino]-5-fluoropyrimidin-2-yl}amino)-2,4-dihydro-1h-indazol-1-yl]propan-1-ol
Nc1nccc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	4DU	1-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-1h-imidazo[4,5-c]pyridin-4-amine
Cc1ccccc1c2ccc(cc2F)c3ccc4n(Cc5ccc(Cl)cc5)c(CC(C)(C)C(O)=O)c(C)c4c3	4DV	3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1h-indol-2-yl]-2,2-dimethylpropanoic acid
NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](/C=C/C(O)=O)C(O)=O)c[nH]c2N1	4DW	n-{4-[2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-l-glutamic acid
C[C@H]1CCCC[C@@H]1O	4DX	(1s,2s)-2-methylcyclohexanol
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O	4DY	(6e)-n-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide
Clc1ccc2c3[nH]c(nc3c4ccccc4c2c1)c5c(cccc5C#N)C#N	4DZ	2-(9-chloro-1h-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile
CCCCCCCCCCCCCCCCO[P@@](F)(=O)CCCC	4E0	1-[butyl(fluoranyl)phosphoryl]oxyhexadecane
OC(=O)c1nc2ccccc2c3[nH]c4c(I)cccc4c13	4E1	10-iodo-11h-indolo[3,2-c]quinoline-6-carboxylic acid
OC(=O)c1nc2ccc(I)cc2c3[nH]c4c(Cl)cccc4c13	4E2	10-chloro-2-iodo-11h-indolo[3,2-c]quinoline-6-carboxylic acid
OC(=O)c1nc2ccc(I)cc2c3[nH]c4c(Br)cccc4c13	4E3	10-bromo-2-iodo-11h-indolo[3,2-c]quinoline-6-carboxylic acid
CCC(CC)(CO)C(=O)Nc1ccc(C)nc1	4E4	2-ethyl-2-(hydroxymethyl)-n-(6-methylpyridin-3-yl)butanamide
OC(=O)[C@H]1NCC[C@@H]1c2cc(O)cc(c2)C(O)=O	4E5	(3r)-3-(3-carboxy-5-hydroxyphenyl)-l-proline
CCCCCCCCC\C=C\C=C\CC=C	4E6	(4e,6e)-hexadeca-1,4,6-triene
CCC[C@@H]1CN[C@@H]([C@H]1c2cccc(c2)C(O)=O)C(O)=O	4E7	(3r,4s)-3-(3-carboxyphenyl)-4-propyl-l-proline
Fc1cccc(CCCNCCc2ccnc(n2)n3ccnc3)c1	4E8	3-(3-fluorophenyl)-n-{2-[2-(1h-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine
NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c(Nc4ccc5c6ccccc6C(=O)c7cccc4c57)nc2C(=O)N1	4E9	2'-deoxy-8-[(7-oxo-7h-benzo[de]anthracen-3-yl)amino]guanosine 5'-(dihydrogen phosphate)
N[C@H](COc1cncc(\C=C\c2ccncc2)c1)Cc3c[nH]c4ccccc34	4EA	(1s)-2-(1h-indol-3-yl)-1-[({5-[(e)-2-pyridin-4-ylvinyl]pyridin-3-yl}oxy)methyl]ethylamine
Cc1ccc(SCCNc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)c4ccc(F)cc4)c(C)c1	4EB	4-({2-[(2,4-dimethylphenyl)sulfanyl]ethyl}amino)-n-[(4'-fluoro-1,1'-biphenyl-4-yl)carbonyl]-3-nitrobenzenesulfonamide
Cc1cc2sc(\C=C\c3cccnc3)nc2cc1C	4ED	5,6-dimethyl-2-[(e)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole
CCOc1ccc(cc1)C2=Nn3c(SC2)nnc3c4ccccc4OC	4EE	6-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7h-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CN[S](=O)(=O)c1ccc(N2CCOCC2)c(Nc3ncnc4[nH]cc(Cl)c34)c1	4EF	3-[(5-chloro-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-n-methyl-4-(morpholin-4-yl)benzenesulfonamide
COC(=O)\C=C(/C#N)c1ccccc1	4EG	methyl (2z)-3-cyano-3-phenylprop-2-enoate
Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSc4cnccn4)C3)c[nH]c12	4EH	(3r,4s)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	4EI	perfluoroheptanoic acid
N#Cc1ccc(cc1)c2cnc3ccc(NCc4ccccc4)nn23	4EJ	4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile
Fc1cccc(c1)[C@H]2CCCN2c3ccc4ncc(n4n3)c5ccccn5	4EK	6-[(2r)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)imidazo[1,2-b]pyridazine
COc1ccc(cn1)c2cc(CNc3ccc(cc3)[S](=O)(=O)Nc4sc(C)nn4)cc(c2)C(O)=O	4EL	3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)c1[nH]ccc1	4EM	(3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(1h-pyrrol-2-ylcarbonyl)amino]ethyl}amino)propyl]amino}butyl dihydrogen phosphate
Nc1ncnc2nn(cc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	4EN	[(2r,3s,5r)-5-(4-azanylpyrazolo[3,4-d]pyrimidin-2-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
CCc1cc(N2C(=O)Nc3ccccc23)c(O)cc1O	4EO	1-(5-ethyl-2,4-dihydroxyphenyl)-1,3-dihydro-2h-benzimidazol-2-one
CCCc1cc(N2C(=O)Nc3ccccc23)c(O)cc1O	4EP	1-(2,4-dihydroxy-5-propylphenyl)-1,3-dihydro-2h-benzimidazol-2-one
Oc1cc(O)c(cc1Cl)N2C(=O)Nc3cc(CN[S](O)(O)c4cccnc4)ccc23	4EQ	1-(5-chloro-2,4-dihydroxyphenyl)-5-({[dihydroxy(pyridin-3-yl)-lambda~4~-sulfanyl]amino}methyl)-1,3-dihydro-2h-benzimidazol-2-one
Nc1nc(N)nc(n1)c2ccccc2Cl	4ER	6-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine
Cc1cc(nc(N)n1)c2ccc(cc2Cl)[N+]([O-])=O	4ES	4-(2-chloro-4-nitrophenyl)-6-methylpyrimidin-2-amine
Oc1ccc(cc1)C(=O)c2cc(Cl)ccc2O	4ET	(5-chloro-2-hydroxyphenyl)(4-hydroxyphenyl)methanone
Oc1ccc(cc1)C(=O)c2ccc(O)cc2O	4EU	(2,4-dihydroxyphenyl)(4-hydroxyphenyl)methanone
Oc1ccc(c(O)c1)C(=O)c2cccc(O)c2	4EV	(2,4-dihydroxyphenyl)(3-hydroxyphenyl)methanone
Fc1cnc(nc1N[C@H]2C3CCC(CC3)[C@@H]2c4[nH]nnn4)c5c[nH]c6ncc(Cl)cc56	4EW	2-(5-chloro-1h-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-n-[(1r,2s,3s,4r)-3-(1h-tetrazol-5-yl)bicyclo[2.2.2]oct-2-yl]pyrimidin-4-amine
C[C@]12OC[C@H](O)[C@H]1O[B](O)(O)O2	4EX	(3~{a}~{s},6~{s},6~{a}~{r})-3~{a}-methyl-2,2-bis(oxidanyl)-6,6~{a}-dihydro-5~{h}-furo[2,3-d][1,3,2]dioxaborol-6-ol
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)[n+]2cc(C=S)cc(c2)C(S)=O	4EY	3-methanethioyl-1-(5-o-phosphono-beta-d-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium
CCCCCCN(CO)Cc1c[nH]c2c(N)ncnc12	4EZ	{[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl](hexyl)amino}methanol
CSC[C@@H]1CN(C[C@H]1O)Cc2c[nH]c3c(N)ncnc23	4F0	(3s,4r)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol
OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4ccccc24	4F1	4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1h-indazol-3-yl}benzoic acid
CC(C)NC(=O)N[C@H]1CC[C@@H](CC1)Nc2ncc3C=CC(=O)N(C4CCCC4)c3n2	4F2	1-{trans-4-[(8-cyclopentyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl}-3-propan-2-ylurea
C[C@H](O)[C@H](N)c1nc(Cc2c[nH]c3cccc(F)c23)c(O)n1CC(O)=O	4F3	[2-(1-amino-2-hydroxy-propyl)-4-(4-fluoro-1h-indol-3-ylmethyl)-5-hydroxy-imidazol-1-yl]-acetic acid
O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(NC(=O)c5sccc5)cc4	4F4	n-{4-[(1h-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}thiophene-2-carboxamide
CC(=O)Nc1ccc(cc1)N([C@@H](C(=O)NC(C)(C)C)c2cscc2)C(=O)Cn3nnc4ccccc34	4F5	n-[4-(acetylamino)phenyl]-2-(1h-benzotriazol-1-yl)-n-[(1r)-2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide
Fc1cccc(c1)[C@@H]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N	4F6	4-{6-[(3r)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl}benzonitrile
C(Cc1cnc2ccccc2n1)c3[nH]cc(n3)c4ccccc4	4F7	2-[2-(4-phenyl-1h-imidazol-2-yl)ethyl]quinoxaline
OC(=O)c1[nH]c(nc1C(O)=O)c2ccccc2	4F8	2-phenyl-1h-imidazole-4,5-dicarboxylic acid
[nH]1cncc1c2ccncc2	4F9	4-(1h-imidazol-5-yl)pyridine
OCCc1ccc(F)cc1	4FA	4-fluorophenethyl alcohol
OC(=O)[C@@H]1C[C@H](F)CN1	4FB	(4s)-4-fluoro-l-proline
OC(=O)c1ccc(cc1)c2ccc(F)cc2	4FC	4'-fluoro-1,1'-biphenyl-4-carboxylic acid
NC(=O)c1ccc(NCc2ccccc2)nc1	4FD	6-(benzylamino)pyridine-3-carboxamide
COc1ccc(/C=C/C(O)=O)cc1O	4FE	(2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
Cc1[nH]c(nc1C(O)=O)c2ccccc2	4FF	5-methyl-2-phenyl-1h-imidazole-4-carboxylic acid
NC(=O)c1ccc(N)nc1	4FG	6-aminopyridine-3-carboxamide
ON1C=CC(=CC1=S)C(F)(F)F	4FH	1-hydroxy-4-(trifluoromethyl)pyridine-2(1h)-thione
Cn1nc(cc1C(=O)N[C@H](Cc2ccc3ccccc3c2)C(O)=O)c4ccccc4	4FI	(2r)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid
Cc1c(nc2cc(F)ccc2c1N3CC4(CCOCC4)c5ncc(cc35)N6CCOCC6)c7ccccn7	4FJ	1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine]
CC(=O)Nc1ccc(cc1)c2csc(Nc3ccc(F)cc3)n2	4FK	n-{4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide
[nH]1ccnc1c2ccncc2	4FL	4-(1h-imidazol-2-yl)pyridine
Nc1nonc1C(=O)NCc2ccc(Cl)cc2	4FM	4-amino-n-(4-chlorobenzyl)-1,2,5-oxadiazole-3-carboxamide
CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCCC2)NC(=O)c3cccc4nocc34	4FN	n-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclohexyl)-2,1-benzoxazole-4-carboxamide
NCC[C@@H](N)C(O)=O	4FO	(2r)-2,4-diaminobutanoic acid
Fc1ccc(CC2CCNCC2)cc1	4FP	4-(4-fluorobenzyl)piperidine
CC(C)C(=O)c1c(Cc2cccc(c2)N=Nc3ccc4c(cc(c(N)c4c3O)[S](O)(=O)=O)[S](O)(=O)=O)nn5ccccc15	4FQ	4-amino-5-hydroxy-6-[(e)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid
COc1cc(ccc1Nc2cc3n(nc(C)c3cn2)c4cc(Cl)cc(c4)c5ccccc5C(N)=O)C(=O)NC6CCN(C)CC6	4FR	3'-chloro-5'-[6-({2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)-3-methyl-1h-pyrazolo[4,3-c]pyridin-1-yl]biphenyl-2-carboxamide
Nc1cnc2ccccc2c1	4FS	quinolin-3-amine
c1ccc2cnncc2c1	4FT	phthalazine
OC(=O)[C@@H]1CCCC[C@@H]1C(O)=O	4FU	(1r,2s)-cyclohexane-1,2-dicarboxylic acid
Nc1nonc1C(=O)N[C@@H]2CC[C@H](O)C2	4FV	4-amino-n-[(1r,3s)-3-hydroxycyclopentyl]-1,2,5-oxadiazole-3-carboxamide
N[C@@H](Cc1c[nH]c2cccc(F)c12)C(O)=O	4FW	4-fluorotryptophane
COc1ccccc1CNc2ccc(cn2)C(N)=O	4FX	6-[(2-methoxybenzyl)amino]pyridine-3-carboxamide
OC(=O)c1[nH]c(nc1C(=O)N2CCOCC2)c3ccccc3	4FY	4-(morpholin-4-ylcarbonyl)-2-phenyl-1h-imidazole-5-carboxylic acid
NC(=N)c1ccc(C=O)cc1	4FZ	4-formylbenzenecarboximidamide
CN(C)c1cccc(CNc2ccc(cn2)C(N)=O)c1	4G0	6-{[3-(dimethylamino)benzyl]amino}pyridine-3-carboxamide
Cc1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4nocc34	4G1	n-(1-{[(3-methylbenzoyl)amino]methyl}cyclopentyl)-2,1-benzoxazole-4-carboxamide
Cc1[nH]c(nc1C(O)=O)c2cccc(Cl)c2	4G2	2-(3-chloro-phenyl)-5-methyl-1h-imidazole-4-carboxylic acid
NC(=O)c1ccc(NCc2cccc(O)c2)nc1	4G3	6-[(3-hydroxybenzyl)amino]pyridine-3-carboxamide
CN(C)c1ccccc1CNc2ccc(cn2)C(N)=O	4G4	6-{[2-(dimethylamino)benzyl]amino}pyridine-3-carboxamide
CN(CC(N)=O)C(=O)c1nc([nH]c1C(O)=O)c2ccccc2	4G5	4-[(2-amino-2-oxoethyl)(methyl)carbamoyl]-2-phenyl-1h-imidazole-5-carboxylic acid
CC(C)(N)CN	4G6	2-methylpropane-1,2-diamine
OC(=O)COc1cc(F)ccc1C(=O)NCc2cccc(c2)C(O)=O	4G7	3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid
OC(=O)CN(Cc1ccccc1)C(=O)c2nc([nH]c2C(O)=O)c3ccccc3	4G8	4-[benzyl(carboxymethyl)carbamoyl]-2-phenyl-1h-imidazole-5-carboxylic acid
CN(C)[S](=O)(=O)c1cc(NC(=O)CCl)ccc1Cl	4G9	2-chloro-n-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide
CCCCn1cc[n+](CC(O)([P](O)(O)=O)[P](O)(O)=O)c1	4GA	1-butyl-3-(2-hydroxy-2,2-diphosphonoethyl)-1h-imidazol-3-ium
CCSCOc1ccc(cc1NC(C)=O)[S](=O)(=O)N2CCCCCC2	4GB	n-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]phenyl}acetamide
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]1O	4GC	beta-d-glucopyranosyl-(1->4)-beta-d-glucopyranosyl-(1->4)-beta-d-glucopyranosyl-(1->4)-alpha-d-glucopyranose
Cc1cc(NC(=O)c2cnn3cccnc23)n(n1)c4ccccc4	4GD	n-(3-methyl-1-phenyl-1h-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CN(Cc1ccccc1)C(=O)c2[nH]c(nc2C(O)=O)c3cccc(Cl)c3	4GE	5-[benzyl(methyl)carbamoyl]-2-(3-chlorophenyl)-1h-imidazole-4-carboxylic acid
CC(C)N1CCC(CC1)c2cc(NC(=O)c3cnn4cccnc34)n(n2)c5ccc(cc5F)C6CC6	4GF	n-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1h-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
CCSCC(=O)N(C)Cc1cnn(c1)c2ccccc2	4GG	2-(ethylsulfanyl)-n-methyl-n-[(1-phenyl-1h-pyrazol-4-yl)methyl]acetamide
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)C[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	4GH	n-{(2s,3r)-1-[(4-deoxy-alpha-d-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide
[O-][N+](=O)c1cccc(c1)[S](=O)(=O)N2CCCC[C@H]2C(=O)OCCCc3cccnc3	4GI	3-(pyridin-3-yl)propyl (2s)-1-[(3-nitrophenyl)sulfonyl]piperidine-2-carboxylate
N[C@@H](CSSc1ccncc1)C(O)=O	4GJ	3-(pyridin-4-yldisulfanyl)-l-alanine
Cn1c(CCc2nn3c(C)cnc(C)c3n2)nc4c1ccc5ncccc45	4GK	2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3h-imidazo[4,5-f]quinoline
OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	4GL	alpha-d-gulopyranose
NC(=O)c1ccc(NCc2ccccc2O)nc1	4GM	6-[(2-hydroxybenzyl)amino]pyridine-3-carboxamide
NC(=O)c1ccc(NCC2CCCC2)nc1	4GN	6-[(cyclopentylmethyl)amino]pyridine-3-carboxamide
NC(=O)c1ccc(NC2CCCC2)nc1	4GO	6-(cyclopentylamino)pyridine-3-carboxamide
OC[C@H]1O[C@@H](NC(=O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	4GP	n-(carboxycarbonyl)-beta-d-glucopyranosylamine
O[C@@H](CNCCN(C1CCCCC1)C(=O)CCNCCc2ccc(Cl)c(Cl)c2)c3cccc4NC(=O)COc34	4GQ	n-cyclohexyl-n~3~-[2-(3,4-dichlorophenyl)ethyl]-n-(2-{[(2r)-2-hydroxy-2-(3-oxo-3,4-dihydro-2h-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide
COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[C@H](Cc3ccccc3)NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5	4GR	methyl (4-{4-chloro-2-[(1s)-1-({(2e)-3-[5-chloro-2-(1h-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1h-imidazol-5-yl}phenyl)carbamate
Nc1nonc1C(=O)NC2CCNCC2	4GS	4-amino-n-(piperidin-4-yl)-1,2,5-oxadiazole-3-carboxamide
NC(=O)c1cnc(NC2CCCC2)nc1N	4GT	4-amino-2-(cyclopentylamino)pyrimidine-5-carboxamide
Fc1ccccc1Nc2ncnc3[nH]ncc23	4GU	n-(2-fluorophenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3sc(C=O)cc3	4GW	5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphosphate)
Nc1nonc1C(=O)N2CCN(CC2)Cc3ccccn3	4GX	(4-amino-1,2,5-oxadiazol-3-yl)[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
Nc1nonc1C(=O)NCC2CCCCC2	4GY	4-amino-n-(cyclohexylmethyl)-1,2,5-oxadiazole-3-carboxamide
Cc1cccc(c1)C(=O)NCCC2(CCCCC2)CNc3ccc(cn3)C(N)=O	4GZ	6-{[(1-{2-[(3-methylbenzoyl)amino]ethyl}cyclohexyl)methyl]amino}pyridine-3-carboxamide
N[C@@H](CC(O)=O)C(=O)COc1c(F)c(F)cc(F)c1F	4H0	(3s)-3-amino-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
NC[C@H]1CCC[C@@H](CNc2ccc(cn2)C(N)=O)C1	4H1	6-({[(1r,3s)-3-(aminomethyl)cyclohexyl]methyl}amino)pyridine-3-carboxamide
CC1=CC(=S)NC=C1	4H2	4-methylpyridine-2(1h)-thione
NC(=O)c1ccc(N[C@H]2C[C@H](O)[C@@H](CO)C2)nc1	4H3	6-{[(1r,3s,4r)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyridine-3-carboxamide
Nc1nonc1C(=O)N[C@H]2C[C@@H]2c3ccc(cc3)[S](N)(=O)=O	4H4	4-amino-n-[(1s,2r)-2-(4-sulfamoylphenyl)cyclopropyl]-1,2,5-oxadiazole-3-carboxamide
COc1ccc2c(c1)n(CC#N)c3c(Cl)nccc23	4H5	(1-chloro-7-methoxy-9h-beta-carbolin-9-yl)acetonitrile
NC(=O)c1ccc(NCc2ccccc2N3CCOCC3)nc1	4H6	6-{[2-(morpholin-4-yl)benzyl]amino}pyridine-3-carboxamide
CN1CCN(CC1)c2ccccc2CNc3ccc(cn3)C(N)=O	4H7	6-{[2-(4-methylpiperazin-1-yl)benzyl]amino}pyridine-3-carboxamide
CC(C)(C)CNc1ncc(C(N)=O)c(N)n1	4H8	4-amino-2-[(2,2-dimethylpropyl)amino]pyrimidine-5-carboxamide
COc1ccc(cc1)C(=O)n2ncnc2N	4H9	(5-amino-1h-1,2,4-triazol-1-yl)(4-methoxyphenyl)methanone
[NH3+]CCCCO	4HA	4-hydroxybutan-1-aminium
Oc1ccc(cc1)c2ccc(O)cc2	4HB	4,4'-dihydroxybiphenyl
OC1=CC(=O)Oc2ccccc12	4HC	4-hydroxy-2h-chromen-2-one
CC\C=C/C/C=C\C\C=C/C/C=C\C\C=C/C=C/[C@@H](O)CCC(O)=O	4HD	(4s,5e,7z,10z,13z,16z,19z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid
CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe]([N@@]5C(=CC6=NC(=Cc4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C)c7ccc(Cl)cc7	4HE	(4-chlorophenyl)[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~n~21~,n~22~,n~23~,n~24~)di(propanoato)(2-)]iron
NC1=NC2=C(C[C@@H](CCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1	4HF	n-[(5-{2-[(6r)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}-2-thienyl)carbonyl]-l-glutamic acid
OC(=O)CNC(=O)c1ncc2c(I)cccc2c1O	4HG	n-[(4-hydroxy-8-iodoisoquinolin-3-yl)carbonyl]glycine
CC(C)(CO[P](O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS	4HH	4'-phosphopanthetheine-serine
CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(nc1C(=O)NCc2ccccc2)c3ccc(F)cc3	4HI	(3r,5r)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-1h-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
CC(C)(CO[P](O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O	4HJ	o-[(r)-hydroxy{[(3r)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphoryl]-l-serine
CCc1cc2c(Cc3c([nH]nc23)c4ccc(nc4)C#N)cc1O[C@H]5CCOC5	4HK	5-{7-ethyl-6-[(3s)-tetrahydrofuran-3-yloxy]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl}pyridine-2-carbonitrile
N[C@@H](CC1=CC(=[NH+]NCc2ccc(O)cc2)C(=CC1=O)[O-])C(O)=O	4HL	(6e)-4-[(2s)-2-amino-2-carboxyethyl]-6-[2-(4-hydroxybenzyl)hydraziniumylidene]-3-oxocyclohexa-1,4-dien-1-olate
COc1cc(OO)ccc1O	4HM	4-hydroperoxy-2-methoxy-phenol
CCOc1ccccc1c2ccc(cc2)c3nc4ccncc4c(O)c3C#N	4HN	2-(2'-ethoxybiphenyl-4-yl)-4-hydroxy-1,6-naphthyridine-3-carbonitrile
CC1=CC(=O)N(O)C=C1	4HO	1-hydroxy-4-methylpyridin-2(1h)-one
OC(=O)Cc1ccc(O)cc1	4HP	4-hydroxyphenylacetate
CN1CCN(CC1)C(=O)c2nonc2N	4HQ	(4-amino-1,2,5-oxadiazol-3-yl)(4-methylpiperazin-1-yl)methanone
OCc1ccccc1Br	4HR	(2-bromophenyl)methanol
BrC1=CNC(=O)C=C1	4HS	5-bromopyridin-2(1h)-one
N[C@@H](Cc1c[nH]c2cccc(O)c12)C(O)=O	4HT	4-hydroxytryptophan
OCc1cccc(Br)n1	4HU	(6-bromopyridin-2-yl)methanol
COc1ccc(cc1OC)c2occ(c2)C(=O)N[C@@H](CO)Cc3cccc(c3)C#N	4HV	n-[(2r)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide
Nc1nc(Nc2ccccc2)nn1c3cc(Nc4ccccc4)ncn3	4HW	n~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1h-1,2,4-triazole-3,5-diamine
N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(=O)N(O)[C@H]1CN[C@@H](C1)C(N)=O	4HX	(4r)-4-(hydroxy{n~5~-[imino(nitroamino)methyl]-l-ornithyl}amino)-l-prolinamide
OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1	4HY	[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]-acetic acid
C[C@H](Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)NCC(F)(F)F	4HZ	n~2~-[2-(5-chloro-1h-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-n-(2,2,2-trifluoroethyl)-l-alaninamide
CCc1nc2ccc(cn2c1N(C)[C@@H]3NC(=C(S3)C#N)c4ccc(F)cc4)N5CCN(CC5)CC(=O)N6CC[C@@H](F)C6	4I0	2-[[2-ethyl-6-[4-[2-[(3~{r})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile
CCCCCCCCCCC\C=C/CCCCC(O)=O	4I1	petroselinic acid
CC(=O)Nc1ccc(cc1)c2csc(Nc3cccc(c3)C(F)(F)F)n2	4I2	n-(4-{2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl}phenyl)acetamide
OC(=N)[C@@H]1CCCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)CCCc3ccccc3)N=[N+]=N	4I4	(5r,6r,8s)-8-(3-{[amino(imino)methyl]amino}phenyl)-5-cyclohexyl-6-hydroxy-3-oxo-1-phenyl-2,7-dioxa-4-aza-6-phosphanonan-9-oic acid 6-oxide
NC(=O)[C@H]1CCCCc2c1[nH]c3ccc(Cl)cc23	4I5	(6s)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	4I6	perfluorononanoic acid
COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[C@@H]7CC=CC[C@H]37	4I7	(4~{a}~{s},8~{a}~{r})-4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
COC(=O)c1ccc2NC(=O)Oc2c1	4I8	methyl 2-oxidanylidene-3~{h}-1,3-benzoxazole-6-carboxylate
Cc1c(Cl)cncc1OC(=O)c2cccc3[nH]ccc23	4I9	5-chloro-4-methylpyridin-3-yl 1h-indole-4-carboxylate
CC(C)c1ccc(cc1)C(O)=O	4IA	4-propan-2-ylbenzoic acid
CC(C)(c1cc(I)c(O)c(I)c1)c2cc(I)c(O)c(I)c2	4IB	tetraiodobisphenola
OC(=O)C\C=C\c1c[nH]cn1	4IC	(3e)-4-(1h-imidazol-4-yl)but-3-enoic acid
Cc1ccc(c(C)c1)[S](=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F	4ID	2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)-n-[2-(trifluoromethyl)phenyl]acetamide
CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(cc3)c4ccccc4Br)[C@@H]1C2	4IE	[4-(2-bromophenyl)phenyl]methyl-[[(1r,5s)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethyl-azanium
CCCCCC\C=C/CCCCCCCCCC(O)=O	4IF	cis-vaccenic acid
CCc1nc(N)nc(N)c1c2ccc3O[C@H](C(=O)N(CCCOC)c3c2)c4cc(F)cc(F)c4	4IG	(2s)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2h-1,4-benzoxazin-3(4h)-one
C[S](=O)(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2	4IH	~{n}-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propyl]methanesulfonamide
N[C@@H](Cc1ccc(cc1)N=[N+]=[N-])C(O)=O	4II	(2~{s})-2-azanyl-3-(4-azidophenyl)propanoic acid
Clc1cncc(OC(=O)c2cccc3NCCc23)c1	4IJ	5-chloropyridin-3-yl 2,3-dihydro-1h-indole-4-carboxylate
NC[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	4IK	(2s,5s)-2,6-diamino-5-{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexanoic acid
COc1ccc2c(c1)n(CC=C(C)C)c3[C@H](C=C(C)C)N4C(=O)[C@@H]5CCCN5C(=O)[C@]4(O)C(=O)c23	4IL	13-oxofumitremorgin b
O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	4IM	scyllo-inositol 1,2,3,5-tetrakisphosphate
N[C@@H](Cc1c[nH]c2cccc(N)c12)C(O)=O	4IN	4-amino-l-tryptophan
[O-][N+](=O)c1cccc(c1)[S](=O)(=O)n2ccc3cc(ccc23)C(=O)Oc4cncc(Cl)c4	4IO	5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1h-indole-5-carboxylate
O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O	4IP	inositol-(1,3,4,5)-tetrakisphosphate
Cc1ccc(CN2CC[S](=O)(=O)N(CCc3ccc(cc3)[S](N)(=O)=O)C2)cc1	4IQ	4-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
CC12|[Ir++]|3|4|5|6(|NCCN|3[S](=O)(=O)c7ccc(NC(=O)CCCC[C@@H]8SC[C@@H]9NC(=O)N[C@H]89)cc7)(Cl)|[C@@H]1(C)C|4(=C|5(C)[C@@H]2|6C)C	4IR	{n-(4-{[2-(amino-kappan)ethyl]sulfamoyl-kappan}phenyl)-5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanamide}(chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienyl]iridium(iii)
Fc1ccc(F)c(c1)C2=NCCC2	4IS	5-[2,5-bis(fluoranyl)phenyl]-3,4-dihydro-2~{h}-pyrrole
COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N	4IT	n-[(2s)-1-({(1e,2s)-1-imino-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1h-indole-2-carboxamide
Cn1c(CO[C@@H]2C=CO[C@H](CO)[C@@H]2O)nc3ccc(cc13)C(O)=O	4IU	2-[[(2r,3r,4r)-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2h-pyran-4-yl]oxymethyl]-3-methyl-benzimidazole-5-carboxylic acid
COc1ccccc1NC(=O)c2ccccc2OCc3c(C)onc3C	4IV	2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-~{n}-(2-methoxyphenyl)benzamide
OC[C@H]1O[C@@H]([Se][Se][C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	4IW	(2r,3r,4s,5r,6s)-2-(hydroxymethyl)-6-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name)
OC[C@H]1O[C@@H](OCCCCc2cn(CCCc3ccc(O)c(\C=N/O)n3)nn2)[C@H](O)[C@@H](O)[C@@H]1O	4IX	(2r,3r,4s,5s,6r)-2-[4-[1-[3-[6-[(z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]propyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
OC[C@H]1O[C@@H]([Se][C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	4IZ	beta-d-galactopyranosyl 1-seleno-beta-d-galactopyranoside
OC[C@H]1O[C@@H](OCCCc2cn(nn2)[C@@H]3[C@@H](CO)O[C@H]([C@H](O)[C@H]3O)c4cn(nn4)[C@@H]5O[C@H](CO)[C@H]([C@H](O)[C@H]5O)n6cc(nn6)[C@@H]7O[C@H](CO)[C@H]([C@H](O)[C@H]7O)n8cc(CCCO[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)nn8)[C@H](O)[C@@H](O)[C@H]1O	4J0	(2r,3r,4s,5r,6r,2'r,3'r,4's,5'r,6'r)-2,2'-([(2r,3r,4s,5s,6s)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2,5-diyl]bis{1h-1,2,3-triazole-1,4-diyl[(2s,3r,4s,5s,6s)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2,5-diyl]-1h-1,2,3-triazole-1,4-diylpropane-3,1-diyloxy})bis[6-(hydroxymethyl)tetrahydro-2h-pyran-3,4,5-triol]
OC[C@H]1O[C@@H](OCCCCc2cn(CCCCc3ccc(O)c(\C=N/O)n3)nn2)[C@H](O)[C@@H](O)[C@@H]1O	4J1	(2r,3r,4s,5s,6r)-2-[4-[1-[4-[6-[(z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]butyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
N[C@H](Cc1ccc2ccccc2c1)C(O)=O	4J2	(2r)-2-amino-3-(naphthalen-2-yl)propanoic acid
NO[S](N)(=O)=O	4J3	amino(aminooxy)sulfane dioxide
N[C@@H](CSCC(=O)NCc1ccc(cc1)c2ccc(F)cc2F)C(O)=O	4J4	s-(2-{[(2',4'-difluorobiphenyl-4-yl)methyl]amino}-2-oxoethyl)-l-cysteine
N[C@@H](CCNC(N)=[NH2+])C(O)=O	4J5	amino{[(3s)-3-amino-3-carboxypropyl]amino}methaniminium
C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2CN[C@H](CN[S](N)(=O)=O)C2)[C@@H]1C)C(O)=O	4J6	(4r,5s)-5-[(2s,3r)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3s,5s)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1h-pyrrole-2-carboxylic acid
COc1c(Nc2[nH]nc(C)c2)nc(Sc3ccc(cc3F)[S](=O)(=O)Cc4cccc(c4F)[N+]([O-])=O)nc1N5CCOCC5	4J7	2-({2-fluoro-4-[(2-fluoro-3-nitrobenzyl)sulfonyl]phenyl}sulfanyl)-5-methoxy-n-(3-methyl-1h-pyrazol-5-yl)-6-(morpholin-4-yl)pyrimidin-4-amine
Cc1ccc(cc1)[S](N)(=O)=O	4J8	4-methylbenzenesulfonamide
OC[C@H]1O[C@@H](OCc2cn(nn2)[C@@H]3[C@@H](CO)O[C@H]([C@H](O)[C@H]3O)c4cn(nn4)[C@@H]5O[C@H](CO)[C@H]([C@H](O)[C@H]5O)n6cc(nn6)[C@@H]7O[C@H](CO)[C@H]([C@H](O)[C@H]7O)n8cc(CO[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)nn8)[C@H](O)[C@@H](O)[C@H]1O	4J9	(2r,3r,4s,5r,6r,2'r,3'r,4's,5'r,6'r)-2,2'-([(2r,3r,4s,5s,6s)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2,5-diyl]bis{1h-1,2,3-triazole-1,4-diyl[(2s,3r,4s,5s,6s)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2,5-diyl]-1h-1,2,3-triazole-1,4-diylmethanediyloxy})bis[6-(hydroxymethyl)tetrahydro-2h-pyran-3,4,5-triol]
C[C@H]1O[C@@H](OC[C@H](O)CO[P](O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	4JA	(2s)-3-[(6-deoxy-beta-d-glucopyranosyl)oxy]-2-hydroxypropyl dihydrogen phosphate
CCc1ccc(cc1)[S](N)(=O)=O	4JC	4-ethylbenzenesulfonamide
CCCc1ccc(cc1)[S](N)(=O)=O	4JE	4-propylbenzenesulfonamide
CC[C@@]1(O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@H](O[C@@H]3C[C@H](O)[C@H]([C@H](C)O3)N(C)C)[C@@H]4C(=C5C(=O)c6c(O)ccc(O)c6C(=O)C5=C4C(=O)[C@@H]1[C@H]7C(=O)C8=C9[C@@H](C(=O)C%10=C(O)CC=C(O)[C@@H]%10C9=O)C(=C8[C@@H](O[C@@H]%11C[C@H](O)[C@H]([C@H](C)O%11)N(C)C)[C@@]7(CC)O[C@H]%12C[C@H](OC)[C@@H](O)[C@H](C)O%12)NN)NN	4JF	(1r,1'r,2s,2's,3r,3'r,5ar,10ar,11a's)-2'-[(2,6-dideoxy-3-o-methyl-alpha-l-arabino-hexopyranosyl)oxy]-2,2'-diethyl-11,11 '-dihydrazinyl-6,6',9,9'-tetrahydroxy-4,4',5,5',10,10'-hexaoxo-1,1'-bis{[2,4,6-trideoxy-4-(dimethylamino)-beta-l-arabino-hexopyranosyl]oxy}[2,2',3,3',4,4',5,5',5a,8,10,10',10a,11a'-tetradecahydro-1h,1'h-[3,3'-bibenzo[b]fluorene]]-2-yl 2,6-dideoxy-3-o-methyl-alpha-l-arabino-hexopyranoside
CC(=O)c1sc(Nc2ccc3ccccc3c2)nc1C	4JG	1-[4-methyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]ethanone
NCc1cccc(Br)c1	4JH	1-(3-bromophenyl)methanamine
COc1ccc(OC)c(/C=C/C(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)c1	4JI	n-[2-[2-[(e)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-4,5-dimethoxy-phenyl]ethyl]ethanamide
Nc1ccc(Cl)cc1N	4JJ	4-chlorobenzene-1,2-diamine
N[C@@H](CCCNC(=N)CO)C(O)=O	4JK	(s)-2-amino-5-(2-hydroxyacetimidamido)pentanoic acid
OCc1ccc(Cl)cc1	4JL	(4-chlorophenyl)methanol
CSc1ccc(N)cc1	4JM	4-(methylsulfanyl)aniline
Nc1ccc(Br)nc1	4JN	6-bromopyridin-3-amine
Cc1nc(N)ccc1Br	4JO	5-bromo-6-methylpyridin-2-amine
[nH]1ccc2ncccc12	4JP	1h-pyrrolo[3,2-b]pyridine
Nc1ccc2OC(=O)C=Cc2c1	4JQ	6-amino-2h-chromen-2-one
Cn1ccnc1CN2CCC3(CC2)CCN(c4ccc(cc4)c5ccccc5)C3=O	4JR	2-(biphenyl-4-yl)-8-[(1-methyl-1h-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CCC(=O)Nc1cnc2ccccc2c1	4JS	n-(quinolin-3-yl)propanamide
NC1=Nc2ccccc2SC1	4JT	2h-1,4-benzothiazin-3-amine
C[C@@H]1CC[C@@H](N)CC1	4JU	trans-4-methylcyclohexanamine
Cc1ccc(COc2cccc3nc(N)nc(N)c23)cc1	4JV	5-[(4-methylbenzyl)oxy]quinazoline-2,4-diamine
CN(C(=O)[C@@H]1COc2ccccc2O1)c3ccccc3	4JW	(2s)-n-methyl-n-phenyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide
Cc1cc(C)n2ncc(C(=O)NC3[C@H]4CC5C[C@@H]3CC(O)(C5)C4)c2n1	4JX	n-[(1r,2s,3s,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CCOc1cc(OC(C)C)c(F)c(c1)[C@@H](Nc2ccc(cc2)C(N)=N)c3[nH]cc(n3)c4ccccc4	4JY	4-[[(r)-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)-(4-phenyl-1h-imidazol-2-yl)methyl]amino]benzenecarboximidamide
Cc1ccc(cc1)N2NC(=CC2=NC(=O)Nc3[nH]nc(COc4cccnc4)c3)C(C)(C)C	4JZ	1-[5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3h-pyrazol-3-ylidene]-3-{3-[(pyridin-3-yloxy)methyl]-1h-pyrazol-5-yl}urea
N#Cc1ccc(cc1)c2cnc3nnc(Cc4c[nH]c5ncccc45)n3n2	4K0	4-[3-(1h-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile
CCOc1cc(OC(C)C)c(F)c(c1)[C@@H](Nc2ccc(cc2)C(N)=N)c3[nH]cc(n3)c4ccccc4C(N)=O	4K1	2-[2-[(r)-[(4-carbamimidoylphenyl)amino]-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)methyl]-1h-imidazol-4-yl]benzamide
O=C(Oc1cccc2cccnc12)N3CCCCC3	4K2	quinolin-8-yl piperidine-1-carboxylate
SCCC(=O)Nc1ccccc1	4K3	n-phenyl-3-sulfanylpropanamide
COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)C(=O)N5CCC(CC5)N6CCN(C)CC6	4K4	2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6h-pyrimido[4,5-b][1,4]benzodiazepin-6-one
COc1cc(c(F)cc1Nc2ncc(c(NC3CC3)n2)C(F)(F)F)C(=O)N4CCOCC4	4K5	(4-{[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2-fluoro-5-methoxyphenyl)(morpholin-4-yl)methanone
Cc1cc2[nH]c(CCNC(=O)c3ccc(cc3)n4cnnc4)nc2cc1C	4K6	n-[2-(5,6-dimethyl-1h-benzimidazol-2-yl)ethyl]-4-(4h-1,2,4-triazol-4-yl)benzamide
Cc1ccc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1	4K7	(5r)-2-(3,4-dichlorobenzyl)-n-(4-methylbenzyl)-2,7-diazaspiro[4.5]decane-7-carboxamide
OC(=O)c1cc2ccccc2cn1	4K8	isoquinoline-3-carboxylic acid
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCCc3ccccc23	4K9	4-(3,4-dihydroquinolin-1(2h)-ylcarbonyl)benzenesulfonamide
Cc1n[nH]c2c[nH]nc12	4KA	3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3C2	4KB	4-[(6,7-dihydroxy-3,4-dihydroisoquinolin-2(1h)-yl)carbonyl]benzenesulfonamide
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3ccccc3C2	4KC	4-(3,4-dihydroisoquinolin-2(1h)-ylcarbonyl)benzenesulfonamide
COc1cc2CCN(Cc2cc1OC)C(=O)c3ccc(cc3)[S](N)(=O)=O	4KD	4-[(6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl)carbonyl]benzenesulfonamide
O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@H]1O)C(O)=O	4KE	(3r,4s,5r)-3,4-dihydroxy-5-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid
CC[C@H](C)[C@@H]([C@@H](O)C(=O)NCc1cc(OC)cc(OC)c1)C(O)=O	4KF	(2s,3s)-2-{(1r)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid
NC1=Nc2cc(ccc2C(=O)N1C[C@H]3CC[C@H](O3)c4ccccc4)c5ccccc5	4KG	2-amino-7-phenyl-3-{[(2r,5s)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3h)-one
Fc1ccccc1C(=O)Nc2scc(n2)c3ccncc3	4KH	2-fluoro-n-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzamide
CON(C)C(=N)N=CCC[C@H](N)C(O)=O	4KJ	(5e)-5-[(n-methoxy-n-methylcarbamimidoyl)imino]-l-norvaline
COc1cccc(CC(=O)Nc2scc(n2)c3ccncc3)c1	4KK	2-(3-methoxyphenyl)-n-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide
OC(=O)c1cc(O)c2cccc(O)c2n1	4KL	xanthuric acid
CN(C(C)=O)c1ccc(OCc2ccc(cc2C(=O)OC(C)(C)C)C(F)(F)F)cc1	4KM	tert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate
Oc1ccc(c(O)c1O)C(=O)COc2ccc(F)cc2	4KN	2-(4-fluorophenoxy)-1-(2,3,4-trihydroxyphenyl)ethanone
CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C	4KO	(6r,7s)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1h-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Nc1ncnc2n(CCCCCC[PH](c3ccccc3)(c4ccccc4)c5ccccc5)c(Sc6cc7OCOc7cc6I)nc12	4KP	8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[6-(triphenyl-lambda~5~-phosphanyl)hexyl]-9h-purin-6-amine
CC(C)(C)OC(=O)c1c(O)c(ccc1COc2ccc(cc2)c3ccc(CC(O)=O)cc3)C(F)(F)F	4KQ	2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxidanyl-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]ethanoic acid
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(O)=O	4KR	7-aminocephalosporanic acid
COc1ccc(O)cc1	4KS	4-methoxyphenol
COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)C#N	4KT	4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile
O[S](=O)(=O)c1cc(NCS)ccc1CCc2ccc(NCS)cc2[S](O)(=O)=O	4KU	2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid}
CCSC(=S)C=C(O[Pt](Cl)[S](C)(C)O)c1cccc(O)c1	4KV	3-[2-chloranyl-2-[dimethyl(oxidanyl)-{4}-sulfanyl]-4-ethylsulfanyl-1-oxa-3{3}-thia-2{4}-platinacyclohexa-3,5-dien-6-yl]phenol
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4	4KW	1-monoenoyl-coa
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4	4KX	1,5 dienoyl-coa
CC(=O)N1C[C@@H](C[C@H]1C(O)=O)OCCCCCCC=C	4KY	(4r)-1-acetyl-4-(oct-7-en-1-yloxy)-l-proline
OB(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3	4KZ	n-[(1r)-1-(dihydroxyboranyl)-2-phenylethyl]-nalpha-(pyrazin-2-ylcarbonyl)-l-phenylalaninamide
CCCCCCO[C@@H]1C[C@H](N(C1)C(C)=O)C(O)=O	4L0	(4r)-1-acetyl-4-(hexyloxy)-l-proline
CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccccn6	4L1	5-(4-methylpiperazin-1-yl)-2'-(pyridin-2-yl)-1h,1'h-2,5'-bibenzimidazole
CN1C(=O)C=C(C)c2ccc(cc12)N3CCCCC3=O	4L2	1,4-dimethyl-7-(2-oxopiperidin-1-yl)quinolin-2(1h)-one
CN1C(=O)C=C(C)c2ccc(cc12)N3[C@@H]([C@H](CCC3=O)NC(=O)OC(C)(C)C)c4ccccc4	4L3	tert-butyl [(2r,3s)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate
CC(=O)[C@H]1O[C@@H](Oc2ccc(\C=C(/C)C(=O)N[C@@H]3[C@@H](O)[C@H](O)[C@@H]4OCO[C@@H]4[C@H]3O)cc2O)[C@@H](O)[C@@H]1O	4L4	hygromycin a
COc1cc(ccc1C(N)=O)c2cnc3ccc(NC(C)C)nn23	4L5	2-methoxy-4-[6-(propan-2-ylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
Cc1cc2cn[nH]c2cc1c3cccc4c(N)c(nnc34)C(N)=O	4L6	4-amino-8-(5-methyl-1h-indazol-6-yl)cinnoline-3-carboxamide
Brc1sc(cc1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3	4L7	7-{(3s,4r)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3h)-one
CC(C)C[C@H](CN)C(O)=O	4L8	(2r)-2-(aminomethyl)-4-methylpentanoic acid
C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]2CC=C[C@@H](N(C)C2=O)c3ccccc3	4L9	n~2~-[(3,5-difluorophenyl)acetyl]-n-[(3s,7r)-1-methyl-2-oxo-7-phenyl-2,3,4,7-tetrahydro-1h-azepin-3-yl]-l-alaninamide
COC(=O)Cc1c(C)n(C(=O)[C+]234[B-]56[B-]78[B+]9%10[C@]2%11[B]9%12%13[B]7%10%14[B]58%15[B]36%16[B]%12%14%15[B]4%11%13%16)c%17ccc(OC)cc1%17	4LA	(r)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1h-indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecaborate
OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc2ccccc2Cl	4LB	trans-4-[({[(2-chlorobenzyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylic acid
Cn1c2cc(ccc2nc1c3c[nH]c4cc(ccc34)C#N)C(=O)N5CCO[C@H]([C@@H]5CO)c6ccccc6	4LC	3-(6-{[(2s,3s)-3-(hydroxymethyl)-2-phenylmorpholin-4-yl]carbonyl}-1-methyl-1h-benzimidazol-2-yl)-1h-indole-6-carbonitrile
COc1cc2c([nH]c3ccnc(c4c(C)[nH]nc4C5CC5)c23)cc1c6c(C)onc6C	4LD	1-(3-cyclopropyl-5-methyl-1h-pyrazol-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5h-pyrido[4,3-b]indole
FC(F)O[C@H](Cl)C(F)(F)F	4LE	(2r)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane
Oc1cccc(C(=O)NCCN2C(=O)C=CC2=O)c1O	4LF	n-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethyl]-2,3-bis(oxidanyl)benzamide
COC(=O)Cn1ccc2ccc(OC[C@H]3CNCC(=O)N3c4ccc(OCCCOCc5ccccc5OC)cc4)cc12	4LG	methyl (6-{[(2r)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)-6-oxopiperazin-2-yl]methoxy}-1h-indol-1-yl)acetate
COc1cc(ccc1Nc2ncc(Cl)c(NCc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4	4LH	n-(3-{[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]methyl}phenyl)prop-2-enamide
CNC(=O)[C@@H]1CSCN1c2nc(Nc3c(C)cccc3C(=O)NC)nc(n2)N4CCN(CC4)c5ccccc5Cl	4LI	(4r)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-n-methyl-1,3-thiazolidine-4-carboxamide
NCCCBr	4LJ	1.7.6 3-bromanylpropan-1-amine 
COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc(cc4F)N5CCOC5=O	4LK	3-[3-fluoranyl-4-[5-methoxy-4-oxidanylidene-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CCCCNc1ccc2cccc(O)c2n1	4LL	2-(butylamino)quinolin-8-ol
C\C=C(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)/C(O)=O	4LM	(2e)-2-{[(1e)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}but-2-enoic acid
Cc1ccc(O)c2n1nc3CC[C@](C)(Cc23)NC(=O)c4ccc(cc4)n5cnnc5	4LN	n-[(2r)-10-hydroxy-2,7-dimethyl-1,2,3,4-tetrahydropyrido[1,2-b]indazol-2-yl]-4-(4h-1,2,4-triazol-4-yl)benzamide
CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc3nc(Nc4ccccc4[S](=O)(=O)C(C)C)c5c[nH]nc5n3	4LO	n~6~-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(propan-2-yloxy)phenyl]-n~4~-[2-(propan-2-ylsulfonyl)phenyl]-2h-pyrazolo[3,4-d]pyrimidine-4,6-diamine
COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc5N(CC6CC6)C(=O)C(C)(C)c5c4F	4LP	1-(cyclopropylmethyl)-4-fluoranyl-5-[5-methoxy-4-oxidanylidene-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethyl-indol-2-one
CCn1c(CCC2CCCCC2)nnc1CCC(=O)Nc3cccc4ccccc34	4LQ	3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-n-naphthalen-1-yl-propanamide
CC(C)=CCO[P](O)(O)=O	4LR	dimethylallyl monophosphate
CC(C)=CCN1c2cc(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C1C(=O)NC(=O)N3	4LS	1-deoxy-1-[7,8-dimethyl-5-(3-methylbut-2-en-1-yl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2h)-yl]-5-o-phosphono-d-ribitol
C[C@@H](F)C(O)=O	4LT	(2r)-2-fluoropropanoic acid
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(C(=O)NC(=O)N3)[N+]4=CCC(C)(C)c(c1C)c24	4LU	1-deoxy-5-o-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7h-quinolino[1,8-fg]pteridin-12-ium-7-y l)-d-ribitol
C\C(=C/c1ccccc1)C(O)=O	4LV	(2e)-2-methyl-3-phenylprop-2-enoic acid
OC(=O)C(/F)=C/c1ccccc1	4LW	(2z)-2-fluoro-3-phenylprop-2-enoic acid
CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	4LX	n-[(2s,3s,4r)-1-(alpha-d-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide
CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4cc(F)c(c(F)c4)C5=CCN(C)CC5)nc6[nH]ccc36	4LY	[3-(4-{2-[3,5-difluoro-4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)anilino]-7h-pyrrolo[2,3-d]pyrimidin-4-yl}-1h-pyrazol-1-yl)-1-(ethanesulfonyl)azetidin-3-yl]acetonitrile
N[C@@H](Cc1ccc(OCCN=[N+]=N)cc1)C(O)=O	4LZ	o-[2-(triaza-1,2-dien-2-ium-1-yl)ethyl]-l-tyrosine
Cc1ccc(c(N)c1)C(O)=O	4M0	2-azanyl-4-methyl-benzoic acid
Cc1cc2[nH]c(nc2cc1C)[C@@H](CNC(=O)c3c(Cl)cc(cc3Cl)n4cnnc4)c5ccccc5	4M1	2,6-dichloro-n-[(2r)-2-(5,6-dimethyl-1h-benzimidazol-2-yl)-2-phenylethyl]-4-(4h-1,2,4-triazol-4-yl)benzamide
CO[C@@H]1[C@@H](C)O[C@H](OC/C(OC)=C2/O[C@H](Oc3ccc(cc3)\C=C(/C)C(=O)N[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO)n5cnc6c(ncnc56)N(C)C)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1OC	4M2	3'-deoxy-3'-{[(2e)-3-(4-{[(4z)-6-o-(6-deoxy-3,4-di-o-methyl-alpha-d-mannopyranosyl)-5-o-methyl-alpha-d-threo-hex-4-enofuranosyl]oxy}phenyl)-2-methylprop-2-enoyl]amino}-n,n-dimethyladenosine
NC(=N)c1ccc(cc1)C(=O)NCCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](C(O)=O)c2ccccc2	4M3	n-(4-carbamimidoylbenzoyl)-beta-alanyl-n-[(s)-carboxy(phenyl)methyl]-l-alpha-asparagine
COc1cc(C=C)ccc1O	4M4	2-methoxy-4-vinylphenol
CC\C=C/CC(=O)CC\C=C/C/C=C\C\C=C/C\C=C/CCC(O)=O	4M5	(4~{z},7~{z},10~{z},13~{z},19~{z})-17-oxidanylidenedocosa-4,7,10,13,19-pentaenoic acid
OC(=O)c1n2CCCc3cccc(c1CCCOc4cccc5ccccc45)c23	4M6	1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4h-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid
OC(=O)c1n2CCC[S@@](=O)c3cccc(c1CCCOc4cccc5ccccc45)c23	4M7	(1r)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2h-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide
CO[P](O)(=O)CC[C@H](N)C(O)=O	4M8	(2s)-2-amino-4-[(s)-hydroxy(methoxy)phosphoryl]butanoic acid
NC(=O)CCC(=N)C1=NC(=C\c2c[nH]c3ccccc23)/C(=O)N1CC(O)=O	4M9	(4z)-4-imino-4-[(4z)-4-(1h-indol-3-ylmethylidene)-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1h-imidazol-2-yl]butanamide
Cc1ccc(cc1)C(O)=O	4MA	4-methylbenzoic acid
C[S](=O)(=O)Nc1ccc(cc1)C(O)=O	4MB	4-[(methylsulfonyl)amino]benzoic acid
CN1CCN(CC1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCc2ccccc2)/C=C/[S](=O)(=O)c3ccccc3	4MC	(z)-n-(5-guanidino-1-oxo-1-(5-phenyl-1-(phenylsulfonyl)pent-1-en-3-ylamino)pentan-2-yl)-4-methylpiperazine-1-carboxamid e
CN(Cc1ccc(Cl)cc1)[S](=O)(=O)c2ccc(cc2)[S](N)(=O)=O	4MD	n-(4-chlorobenzyl)-n-methylbenzene-1,4-disulfonamide
COC(=O)c1cccc2[nH]ccc12	4ME	methyl 1h-indole-4-carboxylate
Cc1cccc2n(ccc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	4MF	1-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-4-methyl-1h-indole
Cn1c(C)c(C)c2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12	4MG	1-[(3-methyl-1-{2-[(1,2,3-trimethyl-1h-indol-5-yl)amino]pyrimidin-4-yl}-1h-pyrazol-4-yl)methyl]azetidin-3-ol
CCCCNc1ncc(C(=O)NCc2ccc(cc2)[S](N)(=O)=O)c(N[C@@H]3CC[C@@H](O)CC3)n1	4MH	2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-n-(4-sulfamoylbenzyl)pyrimidine-5-carboxamide
CSc1ccc(cc1)C(O)=O	4MI	4-methylsulfanylbenzoic acid
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N4[C@@H](CC(C)(C)c(c1C)c24)C(=O)Cc5ccccc5)C(=O)NC(=O)N3	4MJ	1-deoxy-5-o-phosphono-1-[(1s)-3,3,4,5-tetramethyl-9,11-dioxo-1-(phenylacetyl)-2,3,8,9,10,11-hexahydro-1h,7h-quinolino[1 ,8-fg]pteridin-7-yl]-d-ribitol
CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)C(C)C)n3	4MK	5-chloro-n~2~-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-n~4~-[2-(propan-2-ylsulfonyl)phenyl]pyrimidine-2,4-diamine
C[C@@]1(CC(O)=O)OC(=O)C=C1	4ML	[(2s)-2-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid
CSCC[C@@H](C(O)=O)[N+](C)(C)C	4MM	n,n,n-trimethylmethionine
Cc1ccc(N)cc1	4MN	4-methylaniline
[Mo+4]	4MO	molybdenum(iv) ion
COc1ccc(cc1)C(=O)N2CCCC2=O	4MP	1-(4-methoxybenzoyl)-2-pyrrolidinone
CN1CCCN(CC1)c2ncnc3ccccc23	4MQ	4-(4-methyl-1,4-diazepan-1-yl)quinazoline
O=C1NC(=O)C(N2CCN(CC2)c3ncccn3)(C(=O)N1)c4ccc(Oc5ccccc5)cc4	4MR	5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-2,4,6(2h,3h)-trione
CC(C)(C)[C@@H]1N(Cc2ccc(F)c(Cl)c2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4c(CN[S](C)(=O)=O)cccc34	4MS	n-({3-[(5s)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1h-pyrrol-3-yl]-1,1-dioxido-1,2-benzis othiazol-7-yl}methyl)methanesulfonamide
Oc1ccc(CCNC=S)cc1	4MT	n-[2-(4-hydroxyphenyl)ethyl]thioformamide
CC1=CC(=O)Oc2cc(O)ccc12	4MU	7-hydroxy-4-methyl-2h-chromen-2-one
CC(C)CCC(O)=O	4MV	4-methyl valeric acid
Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCCCNC(=O)COc4cccc5C(=O)N([C@H]6CCC(=O)NC6=O)C(=O)c45)N=C(c7ccc(Cl)cc7)c2c1C	4MW	2-[(6s)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-n-(4-{[({2-[(3s)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1h-isoindol-4-yl}oxy)acetyl]amino}butyl)acetamide
CCCCCc1cc(O)cc(O)c1C(O)=O	4MX	2,4-bis(oxidanyl)-6-pentyl-benzoic acid
O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O	4MY	myo inositol 3,4,5,6 tetrakisphosphate
Cc1c[nH]cn1	4MZ	4-methylimidazole
Ic1ccc(NC(=O)[C@@H]2CC(=O)Nc3ccccc23)cc1	4N0	(4~{r})-~{n}-(4-iodophenyl)-2-oxidanylidene-3,4-dihydro-1~{h}-quinoline-4-carboxamide
COc1ccc2nc([nH]c2n1)[n+]3cc(C)c(OC)c(C)c3CS	4N1	4-methoxy-1-(5-methoxy-3h-imidazo[4,5-b]pyridin-2-yl)-3,5-dimethyl-2-(sulfanylmethyl)pyridin-1-ium
OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	4N2	beta-l-idopyranose
CCCCCCCC(=O)N[C@H](C(C)C)C(O)=O	4N3	n-octanoyl-d-valine
CC(=O)c1cccc(c1)n2nnnc2[S](=O)(=O)Cc3cccc(Cl)c3	4N5	1-(3-{5-[(3-chlorobenzyl)sulfonyl]-1h-tetrazol-1-yl}phenyl)ethanone
OCCNc1cc(Cl)c2nonc2c1[N+]([O-])=O	4N6	2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol
Cc1ccc(cc1)C(=O)\C=C(/N2CCC[C@H]2C(O)=O)c3ccccc3	4N7	1-[(1z)-3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-1-yl]-l-proline
OC(=O)[C@@H]1CCCN1C(=S)NCc2occc2	4N8	1-[(furan-2-ylmethyl)carbamothioyl]-l-proline
OC(=O)[C@@H]1CCCN1C(=S)NCc2ccc(cc2)C#N	4N9	1-[(4-cyanobenzyl)carbamothioyl]-l-proline
Oc1ccc(cc1)c2ccc3c(Cl)c(O)ccc3c2	4NA	1-chloro-6-(4-hydroxyphenyl)-2-naphthol
OC(=O)c1ccc(cc1)[N+]([O-])=O	4NB	4-nitrobenzoic acid
Oc1ccc(cc1O)[N+]([O-])=O	4NC	4-nitrocatechol
NC(=N)NNC(=O)N(c1ccccc1)c2ccccc2	4ND	n4-(n,n-diphenylcarbamoyl)-aminoguanidine
CCCC[P+](CCCC)(CCCC)CCCC	4NE	tetrabutylphosphonium
[O-][N+](=O)c1ccc(NC=S)cc1	4NF	n-(4-nitrophenyl)thioformamide
O[C@H]1C[C@@H](C(=O)N1O)[P](O)(O)=O	4NG	[(3s,5s)-1,5-dihydroxy-2-oxopyrrolidin-3-yl]phosphonic acid
CC1(C)SCCN([C@H]1C(=O)NO)[S](=O)(=O)c2ccc(OCC#CCN)cc2	4NH	4-({4-[(4-aminobut-2-ynyl)oxy]phenyl}sulfonyl)-n-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
OC(=O)CCC[N+]([O-])=O	4NI	4-nitrobutanoic acid
CN1C(=O)C(=C(c2c[nH]c3cc(Cl)ccc23)[C@@]1(O)Cc4ccc(Cl)cc4)Cc5ccc(Cl)cc5	4NJ	(5s)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1h-indol-3-yl)-5-hydroxy-1-methyl-1,5-dihydro-2h-pyrrol-2-one
C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)[S@@](=O)C[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(O)=O)C(O)=O	4NK	(1s)-1-carboxy-4-({(1r)-1-carboxy-2-[(s)-{4-[(2s)-2-carboxy-2-(trimethylammonio)ethyl]-1h-imidazol-2-yl}sulfinyl]ethyl}amino)-4-oxobutan-1-aminium
Nc1ccc(O)cc1	4NL	4-aminophenol
[O-][N+](=O)c1ccc(CS)cc1	4NM	(4-nitrophenyl)methanethiol
CC(=O)NC1=C[C@H](O)[C@@H](CO)OC1=O	4NN	n-[(5s,6r)-5-hydroxy-6-(hydroxymethyl)-2-oxo-5,6-dihydro-2h-pyran-3-yl]acetamide
OC(=O)c1ccc(cc1[P](O)(O)=O)[N+]([O-])=O	4NO	4-nitro-2-phosphonobenzoic acid
O[P](O)(=O)Oc1ccc(cc1)[N+]([O-])=O	4NP	4-nitrophenyl phosphate
COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1	4NQ	dextromethorphan
Nc1[nH]c2ncc(c3ccc(F)cc3)c2c(N)n1	4NR	5-(4-fluorophenyl)-7h-pyrrolo[2,3-d]pyrimidine-2,4-diamine
O[S](=O)(=O)Oc1ccc(cc1)[N+]([O-])=O	4NS	4-nitrophenyl sulfate
C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(O)c(Cl)c2)C(=O)N1CC(O)=O	4NT	[(4z)-2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-(3-chloro-4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
C[C@@H](O)[C@H](N)C1=N\C(=C/C2C=C(Cl)C(=O)C(=C2)Cl)C(=O)N1CC(O)=O	4NU	{(4z)-2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-yl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
O[C@]1(Cc2ccc(Cl)cc2)OC(=O)C(=C1c3c[nH]c4cc(Cl)ccc34)Cc5ccc(Cl)cc5	4NX	(5r)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1h-indol-3-yl)-5-hydroxyfuran-2(5h)-one
OC(=O)c1ccc(cc1)C(=C/c2cn(Cc3ccc(F)cc3)c4cc(Cl)ccc24)/C#N	4NY	4-{(z)-2-[6-chloro-1-(4-fluorobenzyl)-1h-indol-3-yl]-1-cyanoethenyl}benzoic acid
N[S](=O)(=O)c1ccc(cc1)[N+]([O-])=O	4NZ	4-nitrobenzenesulfonamide
Cc1n(CC(=O)N2CC3(CC3)c4ccccc24)c5c(F)c(Cl)ccc5c1Sc6cccc(C(O)=O)c6F	4O0	3-({6-chloro-7-fluoro-2-methyl-1-[2-oxo-2-(spiro[cyclopropane-1,3'-indol]-1'(2'h)-yl)ethyl]-1h-indol-3-yl}sulfanyl)-2-fluorobenzoic acid
C[C@H](N1CC[C@H](N(CC(N)=O)[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCCN(C)CC4	4O1	n~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-n~2~-{(3s)-1-[(2s)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide
OC(=O)CCN1C(=O)[C@@H]2Cc3c(CN2C1=O)n(Cc4ccc(F)cc4)c5ccccc35	4O2	3-[(11as)-6-(4-fluorobenzyl)-1,3-dioxo-5,6,11,11a-tetrahydro-1h-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3h)-yl]propanoic acid
Fc1ccc(Cn2c3CN4[C@@H](Cc3c5ccccc25)C(=O)NC4=O)cc1	4O3	(11as)-6-(4-fluorobenzyl)-5,6,11,11a-tetrahydro-1h-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2h)-dione
CCC(=O)CN([C@H]1C=CN([C@@H](C)C(=O)N2CCOCC2)C1=O)[S](=O)(=O)c3ccc4cc(Cl)ccc4c3	4O4	6-chloro-n-{(3s)-1-[(2s)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxo-2,3-dihydro-1h-pyrrol-3-yl}-n-(2-oxobutyl)naphthalene-2-sulfonamide
CNC(=O)c1ccc(N2C=C[C@H](N[S](=O)(=O)\C=C\c3sc(Cl)cc3)C2=O)c(F)c1	4O5	4-[(3s)-3-({[(e)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxo-2,3-dihydro-1h-pyrrol-1-yl]-3-fluoro-n-methylbenzamide
C[C@H](N1CC[C@H](N[S](=O)(=O)\C=C\c2ccc(Cl)cc2)C1=O)C(=O)N3CCOCC3	4O6	(e)-2-(4-chlorophenyl)-n-{(3s)-1-[(2s)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}ethenesulfonamide
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5[C@H]6CN[C@H](O)[C@H]6c7c8ccccc8n2c7c35	4O7	(5s,6r,7r,9r,13cr,14r,16as)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,14,15,16,16a-octahydro-5h,13ch-5,9-epoxy-4b,9a,1 5-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-ol
OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(F)cc(Br)cc2F	4O8	{2-[(4-bromo-2,6-difluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(F)cc(I)cc2F	4O9	{5-chloro-2-[(2,6-difluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	4OA	(3beta,5beta,14beta,17alpha)-3-hydroxycholan-24-oic acid
ONC(=Nc1ccccc1)c2cccc(c2)C(F)(F)F	4OB	n-hydroxy-n'-phenyl-3-(trifluoromethyl)benzenecarboximidamide
CNC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OC	4OC	4n,o2'-methylcytidine-5'-monophosphate
ONC(=Nc1cccc(Br)c1)c2ccc(F)c(c2)C(F)(F)F	4OD	n'-(3-bromophenyl)-4-fluoro-n-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
Fc1ccc(cc1)c2[nH]ncc2c3ccc(F)c(c3)C(F)(F)F	4OE	5-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1h-pyrazole
CN1CCC(CC1)c2ccc(Nc3ncc(c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)C(F)(F)F)cc2F	4OF	n-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide
N[C@@H](Cc1csc2ccccc12)C(O)=O	4OG	3-(1-benzothiophen-3-yl)-l-alanine
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O	4OH	(14beta,15alpha,16alpha,17alpha)-estra-1,3,5(10)-triene-3,15,16,17-tetrol
O=C(Nc1c[nH]nc1)[C@@H]2C[C@H]2c3cccnc3	4OI	(1~{r},2~{r})-~{n}-(1~{h}-pyrazol-4-yl)-2-pyridin-3-yl-cyclopropane-1-carboxamide
Cc1ccccc1O[P](O)(O)=O	4OJ	(2-methylphenyl) dihydrogen phosphate
NC(=O)c1cc(cc2c1[nH]c3ccc(cc23)C(=O)N4CCOCC4)c5ccc(Cl)c(Cl)c5	4OK	3-(3,4-dichlorophenyl)-6-(morpholin-4-ylcarbonyl)-9h-carbazole-1-carboxamide
ON1C(=O)C=CC=C1C(=O)NCCCN(CCCCN(CCCNC(=O)C2=CC=CC(=O)N2O)C(=O)C3=CC=CC(=O)N3O)C(=O)C4=CC=CC(=O)N4O	4OL	n,n'-butane-1,4-diylbis[1-hydroxy-n-(3-{[(1-hydroxy-6-oxo-1,6-dihydropyridin-2-yl)carbonyl]amino}propyl)-6-oxo-1,6-dihydropyridine-2-carboxamide]
CCCC[C@@H](F)CCCC[C@H](C)Cc1cc(O)cc(O)c1	4ON	5-[(2s,7r)-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol
N[C@@H](Cc1ccc(cc1)N=[N+]=N)C(O)=O	4OO	4-triaza-1,2-dien-2-ium-1-yl-l-phenylalanine
C[N+]1(C)C[C@H](O)C[C@@H]1C(O)=O	4OP	(2s,4s)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium
CCN1c2ccc(F)cc2N=C(N3CCN(C)CC3)c4cc(Cl)ccc14	4OQ	2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine
CCN1c2ccc(F)cc2N=C(N[C@H]3CCN(C3)C(=O)NC(C)(C)C)c4cc(Cl)ccc14	4OR	(s)-n-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide
COc1ccc(cc1)[S](O)(=O)=O	4OS	4-methoxybenzenesulfonic acid
Cc1sc(c2ccccc2F)c(n1)C(=O)N3CCC[C@H]3Cc4oc(nn4)c5ccccc5	4OT	[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]{(2s)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl}methanone
N[C@@H](Cc1ccc(NC(=O)C=C)cc1)C(O)=O	4OU	4-(acryloylamino)-l-phenylalanine
CC1=C(N[C@H](SC1)[C@H](NC(=O)[C@H](N)c2ccccc2)C(=O)OC[C@H](N)C(O)=O)C(O)=O	4OV	(2r)-2-[(1r)-2-[(2s)-2-amino-2-carboxyethoxy]-1-{[(2r)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
CN1CCC(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F	4OW	n-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide
OC(=O)CCCCCC(=O)CCC(O)=O	4OX	4-oxodecanedioic acid
OC(=O)c1c(NC(=O)c2ccccc2)scc1[C@H]3CCc4ccccc4C3	4OY	2-benzamido-4-[(2~{s})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid
COC(=O)[C@H](COC=O)NC(=O)c1cccc(O)c1O	4OZ	methyl n-(2,3-dihydroxybenzoyl)-o-formyl-l-serinate
CC(=O)C1=CCC[C@@H]2CC[C@H]1N2	4P0	1-[(1r,6r)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone
CNC(=O)c1ccc(Cl)c(c1)c2ccc3N(CCCc3c2)C(=O)c4c(F)cccc4Cl	4P1	4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-n-methylbenzamide
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]2C[C@@H]3C[N@@]2C(=O)[C@@H](NC(=O)O[C@@H]4CCC[C@H]4CCCCCc5nc6ccccc6cc5O3)C7CCCC7)C(=O)N[S](=O)(=O)C8CC8	4P2	(3ar,7s,10s,12r,24ar)-7-cyclopentyl-n-{(1r,2s)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-5,8-dioxo-1,2,3,3a,5,6,7,8,11,12,20,21,22,23,24,24a-hexadecahydro-10h-9,12-methanocyclopenta[18,19][1,10,3,6]dioxadiazacyclononadecino[12,11-b]quinoline-10-carboxamide
CN(C(=O)c1c(F)cccc1Cl)c2ccc(cc2OCC(F)(F)F)c3cc(ccc3Cl)C(N)=O	4P3	6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3'-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide
Nc1ncc(C(=O)NC2CN(C2)C(=O)C3CC3)c4ccc(nc14)c5cccc(F)c5	4P4	8-amino-n-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide
OC(=O)c1[nH]c2ccoc2c1	4P5	4h-furo[3,2-b]pyrrole-5-carboxylic acid
C1CN=C(\C(C1)=C\c2sccc2)c3cccnc3	4P6	(3e)-3-(thiophen-2-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine
C1CN=C(\C(C1)=C\c2c[nH]cc2)c3cccnc3	4P7	(3e)-3-(1h-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine
Oc1c(C=O)cc(Cc2ccccc2Cl)cc1[N+]([O-])=O	4P8	5-(2-chlorobenzyl)-2-hydroxy-3-nitrobenzaldehyde
Oc1ccc(\C=N\Nc2ccc(Cl)cc2)c(O)c1O	4P9	4-{(e)-[2-(4-chlorophenyl)hydrazinylidene]methyl}benzene-1,2,3-triol
CCCOC(C)=O	4PA	propyl acetate
ONC(=O)CCC[P]([O-])([O-])=O	4PB	n-hydroxy-4-phosphono-butanamide
CC1=CC2=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N=C2N1	4PC	3-(2'-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-6-methyl-3,7-dihydro-2h-pyrrolo[2,3-d]pyrimidin-2-one
CC1=CC2=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)NC2=N1	4PD	3-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-6-methyl-1,3-dihydro-2h-pyrrolo[2,3-d]pyrimidin-2-one
Cc1cc2cn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c(O)nc2n1	4PE	3-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-6-methyl-3h-pyrrolo[2,3-d]pyrimidin-2-ol
COCCO[C@H](C)COC[C@@H](C)N	4PF	(2r)-1-[(2r)-2-(2-methoxyethoxy)propoxy]propan-2-amine
NC(=N)Nc1ccc(CC(=O)c2ccccc2)cc1	4PG	1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine
Cc1ccc(C[C@H](N)C(O)=O)cc1	4PH	4-methyl-l-phenylalanine
Cc1ccc(cc1)C(=O)N2CCC(CC2)Cc3ccccc3	4PI	n-(4-methylbenzoyl)-4-benzylpiperidine
CCCC[C@@H](F)CCCC[C@H](C)Cc1cc(O)c([C@@H](CCCC)CCCC[C@H](C)Cc2cc(O)cc(O)c2)c(O)c1	4PJ	2-[(5s,10s)-11-[3,5-bis(oxidanyl)phenyl]-10-methyl-undecan-5-yl]-5-[(2s,7r)-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(N)=N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc2ccccc2	4PK	n-[(benzyloxy)carbonyl]-o-carbamimidamido-l-homoseryl-n-{(3s,4s)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenylethyl)amino]heptan-4-yl}-l-valinamide
Cc1ncc2COC(=O)c2c1O	4PL	7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3h)-one
C1CCN(CC1)C2CCNCC2	4PN	4-piperidino-piperidine
CC(C)(C)[N+](/[O-])=C/c1cc[n+]([O-])cc1	4PO	alpha-(4-pyridyl-1-oxide)-n-tert-butylnitrone
NC(=N)c1cccc(c1)c2cccc(c2)[C@H](CCCNc3ccncc3)C(O)=O	4PP	(2s)-(3'-amidino-3-biphenyl)-5-(4-pyridylamino)pentanoic acid
N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O	4PQ	5-hydroxy-l-tryptophan
CCCC[C@H](NC(=O)O[C@@H]1CN(CC1(C)C)C(=O)Nc2c(C)onc2C)[C@H](O)C(=O)N[C@H](C)c3ccccc3	4PR	(3s)-1-{[(3,5-dimethylisoxazol-4-yl)amino]carbonyl}-4,4-dimethylpyrrolidin-3-yl{(1s)-1-[1-hydroxy-2-oxo-2-{[(1r)-1-phenylethyl]amino}ethyl]pentyl}carbamate
CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS	4PS	4'-diphospho pantetheine
CCCC(O)O[C@H](COC(=O)CCC)CO[P@](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O	4PT	(2r)-3-{[(s)-{[(2s,3r,5s,6s)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-(1-hydroxy butoxy)propyl butyrate
[Pu+4]	4PU	plutonium ion
CN1CCN(CC1)C2=Nc3cc(F)ccc3Nc4ccc(F)cc24	4PV	2,8-difluoro-11-(4-methylpiperazin-1-yl)-5h-dibenzo[b,e][1,4]diazepine
O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1O	4PW	levoglucosan
CC(C)(CO)N1C(=O)NC2=C1C(=O)N(c3ccccc3)c4ncccc24	4PX	3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1h-imidazo[4,5-c][1,8]naphthyridine-2,4-dione
N[C@H](COc1cncc(c1)C2=NCC3=NN=CC3=C2)CC4=C5C=CCC=C5N=C4	4PY	(2s)-1-(6h-indol-3-yl)-3-{[5-(7h-pyrazolo[3,4-c]pyridin-5-yl)pyridin-3-yl]oxy}propan-2-amine
Cc1c[nH]nc1	4PZ	4-methyl-1h-pyrazole
COc1ccc(cc1)N2C(=Nc3ccccc3C2=O)CCN4C(=O)c5cccc(OC(C)C)c5C4=O	4Q0	2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-4-(propan-2-yloxy)-1h-isoindole-1,3(2h)-dione
COc1ccc2c(c1)n(CC=C(C)C)c3[C@H](C=C(C)C)N4C(=O)[C@@H]5CCCN5C(=O)[C@]4(O)[C@@H](O)c23	4Q1	fumitremorgen b
C[C@@H]1CCN([C@@H]1C(N)=O)C(=O)Nc2sc3c(CCc4cnc(nc34)C(C)(C)C)n2	4Q2	(2s,3r)-n~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methylpyrrolidine-1,2-dicarboxamide
CC(C)n1nc(NC(C)=O)cc1c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(c2)N4C[C@@H]5C[C@@H]5C4	4Q3	n-{4-[3-(acetylamino)-1-(propan-2-yl)-1h-pyrazol-5-yl]-2-[(1r,5s)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro-6-fluoro-n-methylbenzamide
C[C@@H]1OCC2(CCN(CC2)c3nc(C)c(nc3CO)c4cccc(Cl)c4Cl)[C@@H]1N	4Q4	{3-[(3s,4s)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl}methanol
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c2ccccc2)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C	4Q5	n-methyl-l-valyl-n-[(3r,4s,5s)-1-{(2s)-2-[(1r,2r)-3-{[(1s,2r)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-n-methyl-l-valinamide
OC(=O)c1ccc2N(Cc3ccccc3)C(Sc2c1)=NC(=O)c4[nH]c(Br)c(Br)c4	4Q6	(2z)-2-[[4,5-bis(bromanyl)-1h-pyrrol-2-yl]carbonylimino]-3-(phenylmethyl)-1,3-benzothiazole-6-carboxylic acid
COc1ccccc1O[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5	4Q7	2-methoxyphenyl (1s,2r,4s)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Cc1cncn1Cc2ccccc2	4Q8	5-methyl-1-(phenylmethyl)imidazole
Cc1ccccc1O[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5	4Q9	2-methylphenyl (1s,2r,4s)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
CC(C)Oc1cccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)c1	4QA	4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CC[C@H](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C(=O)N[C@@H](CC(O)=O)C=O	4QB	3-{2-ethyl-6-[4-(quinoxalin-2-ylamino)-benzoylamino]-hexanoylamino}-4-oxo-butyric acid
CN(C)Cc1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C(N)=O)C3=O	4QC	3-[6-{2'-[(dimethylamino)methyl]biphenyl-4-yl}-7-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridin-1-yl]benzamide
C[C@@H](CN)Oc1cccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)c1	4QD	8-(3-{[(2s)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Cc1ccccc1c2[nH]c3nc(N)nc(OCC4CCCCC4)c3n2	4QE	6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9h-purin-2-amine
C[C@H]1C[C@@]2(CCN1Cc3ccccc3)N(C(=O)N=C2NC4CCCCC4)c5cccc(F)c5	4QF	(5r,7s)-8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
NC(=O)c1ccc(cc1)c2oc(cn2)c3ccc(Cl)cc3	4QG	4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzamide
COc1ccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)cc1	4QH	3,4-dimethoxy-n-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1h-benzimidazol-5-yl]benzenesulfonamide
Clc1cn[nH]c1[C@@H]2N=C(NC3=C2C(=O)CCC3)Nc4oc5ccccc5n4	4QI	(4r)-2-[(1,3-benzoxazol-2-yl)amino]-4-(4-chloro-1h-pyrazol-5-yl)-4,6,7,8-tetrahydroquinazolin-5(1h)-one
CN1C(=O)c2c(Nc3ccccc3)n(Cc4ccc(cc4)c5cccc(F)n5)nc2N6[C@H]7CCC[C@H]7N=C16	4QJ	(11r,15s)-4-{[4-(6-fluoropyridin-2-yl)phenyl]methyl}-8-methyl-5-(phenylamino)-1,3,4,8,10-pentaazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
NCCc1cn(CCCC[C@H](N)C(O)=O)nn1	4QK	6-[4-(2-aminoethyl)-1h-1,2,3-triazol-1-yl]-l-norleucine
CCCCCCCC(=O)Nc1c(I)c(C(O)=O)c(I)c(C(O)=O)c1I	4QL	2,4,6-tris(iodanyl)-5-(octanoylamino)benzene-1,3-dicarboxylic acid
CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4QM	(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-10,13-dimethyl-17-[(2r)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,7,12-triol
CN(C)C(=O)c1cc(NC(=O)NC(C)(C)c2cccc(c2)C(C)=C)ccc1Cl	4QO	2-chloro-n,n-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]benzamide
CC(C)C[C@@H](C[P](O)(=O)[C@@H](N)c1ccccc1)C(O)=O	4QP	(2r)-2-{[(r)-[(r)-amino(phenyl)methyl](hydroxy)phosphoryl]methyl}-4-methylpentanoic acid
Cc1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3	4QQ	4-[(2s)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzene-1-carboximidamide
Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCc4cccc(c4)C(O)=O)c3n2)C(O)=O)c(Cl)c1Cl	4QR	2-[[3,4-bis(chloranyl)-5-methyl-1h-pyrrol-2-yl]carbonylamino]-4-[(3-carboxyphenyl)methoxy]-1,3-benzothiazole-6-carboxylic acid
CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C(=C(NC(=O)C(=C/C=C/[C@H](OC)[C@H](OC(N)=O)C(=C/[C@@H](C)[C@H]1O)/C)\C)C2=O)C	4QS	[(3r,5s,6r,7r,10r,11s,12e)-5,11,21-trimethoxy-3,7,9,15,19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate
Nc1c(Br)c(OO)c(Br)c(OO)c1Br	4QT	5-amino-2,4,6-tribromobenzene-1,3-diyl dihydroperoxide
CC1=CC=CN2C(=O)c3cc4C(=O)N(Cc5cccnc5)C=Nc4nc3N=C12	4QU	11-methyl-3-(pyridin-3-ylmethyl)-4h-pyrimido[5'',4'':5',6']pyrido[2',3':4,5]pyrimido[1,2-b]pyridine-4,6(3h)-dione
Oc1ccc2N(C(=O)Nc2c1)c3[nH]c4ccccc4n3	4QV	5-hydroxy-1'h-1,2'-bibenzimidazol-2(3h)-one
Cn1cncc1\C=C2/CCN=C2c3cccnc3	4QW	3-{(4e)-4-[(1-methyl-1h-imidazol-5-yl)methylidene]-3,4-dihydro-2h-pyrrol-5-yl}pyridine
CC(C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2	4QX	3-amino-5-[(4-chlorophenyl)amino]-n-(propan-2-yl)-1h-1,2,4-triazole-1-carboxamide
CC(=O)N[C@H]1[C@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O	4QY	2-acetamido-2-deoxy-6-o-phosphono-beta-d-glucopyranose
C[C@H](NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2)c3ccccc3	4QZ	3-amino-5-[(4-chlorophenyl)amino]-n-[(1s)-1-phenylethyl]-1h-1,2,4-triazole-1-carboxamide
CC(C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)c(C)c2	4R0	3-amino-5-[(4-chloro-3-methylphenyl)amino]-n-(propan-2-yl)-1h-1,2,4-triazole-1-carboxamide
N[C@H]1[C@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O	4R1	2-amino-2-deoxy-6-o-phosphono-beta-d-glucopyranose
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C(N(C(=O)\C=C\CNC(N)=N)c2cc1C)C(=O)NC(=O)N6	4R2	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{s})-5-[5-[(~{e})-4-carbamimidamidobut-2-enoyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{h}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
Cc1[nH]c(C(=O)Nc2sc3cc(C(O)=O)c(O)cc3n2)c(Cl)c1Cl	4R3	2-[[3,4-bis(chloranyl)-5-methyl-1h-pyrrol-2-yl]carbonylamino]-5-oxidanyl-1,3-benzothiazole-6-carboxylic acid
COc1cccc(c1)c2cc(F)c(NC(=O)Nc3scnc3)c(F)c2	4R5	1-(3,5-difluoro-3'-methoxybiphenyl-4-yl)-3-(1,3-thiazol-5-yl)urea
Cc1onc(C)c1COc2ccccc2C(=O)Nc3cccc(Cl)c3	4R6	~{n}-(3-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1	4R7	methyl 6-[4-[[n-[2-[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
CC\C=C/C/C=C\C\C=C/C/C=C\CC\C=C\CC(=O)CCC(O)=O	4R8	(6e,10z,13z,16z,19z)-4-oxodocosa-6,10,13,16,19-pentaenoic acid
ONC(=O)CCCc1ccccc1	4R9	n-oxidanyl-4-phenyl-butanamide
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O	4RA	[(2r,3r,4r,5s,6r)-3-acetamido-6-methyl-5-[(e)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-oxan-2-yl] [[(2r,3s,4r,5r)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(O)=O	4RB	4-(6-{[(1r)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid
Fc1ccc2nc(NCCCN[C@@H]3CCNc4c(Cl)cc(Cl)cc34)[nH]c2n1	4RC	n-[(4r)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-n'-(5-fluoro-3h-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
Fc1ccc2[nH]c(NCCCN[C@@H]3CCOc4c(Cl)cc(Cl)cc34)nc2n1	4RD	n-[(4r)-6,8-dichloro-3,4-dihydro-2h-chromen-4-yl]-n'-(5-fluoro-1h-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	4RF	tripalmitoylglycerol
OC(=O)c1cccc(COc2ccccc2)c1	4RG	3-(phenoxymethyl)benzoic acid
COCCOC[C@@H](C)N	4RH	(2~{r})-1-(2-methoxyethoxy)propan-2-amine
CCCCCCc1nc(N)nc(N)c1c2ccccc2	4RI	6-hexyl-5-phenyl-pyrimidine-2,4-diamine
CCc1ccc(cc1)N=C2S\C(=C/c3ccnc(Nc4ccc(cn4)C(O)=O)c3)C(=O)N2C	4RJ	6-({4-[(z)-{(2z)-2-[(4-ethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene}methyl]pyridin-2-yl}amino)pyridine-3-carboxylic acid
CCc1ccc(cc1)N=C2S\C(=C/c3ccnc(Nc4ccc(cc4)c5[nH]nnn5)c3)C(=O)N2C	4RK	(2z,5z)-2-[(4-ethylphenyl)imino]-3-methyl-5-[(2-{[4-(1h-tetrazol-5-yl)phenyl]amino}pyridin-4-yl)methylidene]-1,3-thiazolidin-4-one
CC[C@H](C)[C@H](NC(=O)C[C@@H]1NC(=O)[C@H](CNC(=O)[C@@H](N)CC(O)=O)N(Cc2ccccc2)C1=O)C(=O)NC(C)(C)C	4RL	n-{[(2s,5s)-1-benzyl-5-(2-{[(2s,3s)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl)-3,6-dioxopiperazin-2-yl]methyl}-l-alpha-asparagine
CCc1ccc(cc1)N=C2SC(=C\c3ccncc3)/C(=O)N2CCOC	4RM	(2z,5z)-2-[(4-ethylphenyl)imino]-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
C[C@@H](CNCc1cc(Cl)cc(Cl)c1)CNc2[nH]c3cccnc3n2	4RN	(2s)-n-(3,5-dichlorobenzyl)-n'-(1h-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine
FC(F)(CNCc1cc(Cl)cc(Cl)c1)CNc2[nH]c3cccnc3n2	4RO	n-(3,5-dichlorobenzyl)-2,2-difluoro-n'-(1h-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
Clc1cc(Cl)cc(CNCCCNc2[nH]c3cccnc3n2)c1	4RP	n-(3,5-dichlorobenzyl)-n'-(1h-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
Fc1ccc2[nH]c(NCCCNCc3cc(Cl)cc(Cl)c3)nc2n1	4RQ	n-(3,5-dichlorobenzyl)-n'-(5-fluoro-1h-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
COc1ccc(cc1OC2CCCC2)[C@@H]3CNC(=O)C3	4RR	(4r)-4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one
CCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	4RS	trehalose mono-butyrate
CN1C(=O)C2=C3CCN(Cc4ccc(F)c(Cl)c4)C(=O)C3=C(O)C(=O)N2[C@]15CC[C@@H]6C[C@]56CO	4RT	(1r,2s,5r)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-1-(hydroxymethyl)-2'-methyl-9',10'-dihydro-2'h-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'h)-trione
NC(=O)c1nnc2ccccc2c1N	4RU	4-aminocinnoline-3-carboxamide
Cc1ccncc1c2cccc3c(N)c(nnc23)C(N)=O	4RV	4-amino-8-(4-methylpyridin-3-yl)cinnoline-3-carboxamide
NC1=N[C@@H]2CCCC[C@@H]2CS1	4RW	(4as,8ar)-4a,5,6,7,8,8a-hexahydro-4h-3,1-benzothiazin-2-amine
NC1=N[C@]23CC[C@@H](C[C@@H]2[C@@H](COC3)S1)NC(=O)c4cccc(Cl)c4	4RX	n-[(4s,4as,6s,8ar)-10-aminohexahydro-3h-4,8a-(epithiomethenoazeno)isochromen-6(1h)-yl]-3-chlorobenzamide
NC1=N[C@]23CC[C@@H](C[C@]2(COC3)CS1)NC(=O)c4cccc(Cl)c4	4RY	n-[(4as,6s,8ar)-2-amino-5,6,7,8-tetrahydro-4a,8a-(methanooxymethano)-3,1-benzothiazin-6(4h)-yl]-3-chlorobenzamide
NC1=N[C@@H]2CC[C@@H](C[C@@H]2CS1)NC(=O)c3cccc(Cl)c3	4RZ	n-[(4as,6s,8ar)-2-amino-4a,5,6,7,8,8a-hexahydro-4h-3,1-benzothiazin-6-yl]-3-chlorobenzamide
N[C@@](COCc1cn(nn1)C2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)(COCc4cn(nn4)[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H]5O)COCc7cn(nn7)[C@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@@H]9O)[C@H](O)[C@H]8O	4S0	dendron d2-1
CCCNc1ncc(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3sc4ccccc4n3	4S1	(1r,2s,3r,5r)-3-{[5-(1,3-benzothiazol-2-yl)-2-(propylamino)pyrimidin-4-yl]amino}-5-(hydroxymethyl)cyclopentane-1,2-diol
OC[C@H]1C[C@@H](NC2=C(C(=O)NC(=N2)NC3CC3)c4sc5ccccc5n4)[C@H](O)[C@@H]1O	4S2	5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-6-{[(1r,2s,3r,4r)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyrimidin-4(3h)-one
O=C1NC(=NC(=C1c2sc3ccccc3n2)N[C@@H]4CCCNC4)N5CCOCC5	4S3	5-(1,3-benzothiazol-2-yl)-2-(morpholin-4-yl)-6-[(3r)-piperidin-3-ylamino]pyrimidin-4(3h)-one
OC(=O)CNC(=O)c1ccc(NC(=O)c2[nH]c(Br)c(Br)c2)cc1	4S4	n-(4-{[(4,5-dibromo-1h-pyrrol-2-yl)carbonyl]amino}benzoyl)glycine
CCCCCCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=N	4S7	1-{3-[(r)-hydroxy(octadecyloxy)phosphoryl]propyl}triaza-1,2-dien-2-ium
CC(C)(COP(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS	4S8	n~3~-{(2r)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-n-(2-sulfanylethyl)-beta-alaninamide
CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(Br)cc1	4S9	tert-butyl [(1s)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate
CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(cc1)c2ccccc2	4SA	tert-butyl [(1s)-1-(biphenyl-4-yl)-2-(hydroxyamino)-2-oxoethyl]carbamate
NCC[C@@H](C(=O)N/N=C/c1ccc(O)c(Br)c1)c2ccccc2	4SB	(2r)-4-amino-n'-[(1e)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylbutanehydrazide
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)S2)C(=O)N=C1N	4SC	2'-deoxy-5-methyl-4'-thiocytidine 5'-(dihydrogen phosphate)
OC(CC#N)CC#N	4SD	3-hydroxypentanedinitrile
CN[C@H](\C=C(C)/C(O)=O)C(C)C	4SF	(2z,4s)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1S	4SG	4-thio-alpha-d-glucopyranose
O=C(CN1CCOCC1)Nc2sc3CCCCc3c2C(=O)NCc4ccccc4	4SH	n-benzyl-2-[(morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(ccc2Cl)c3ccc(cc3)C(N)=O	4SI	4'-chloro-3'-[(2s)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide
CN[C@H](C(O)=O)C(C)(C)c1ccccc1	4SJ	n,beta,beta-trimethyl-l-phenylalanine
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](\C=C(C)/C(O)=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	4SL	n,beta,beta-trimethyl-l-phenylalanyl-n-[(3s,4z)-5-carboxy-2-methylhex-4-en-3-yl]-n,3-dimethyl-l-valinamide
[S-][Mo]([S-])(=S)=S	4SM	tetrathiomolybdate
CC(=O)OC[C@@H]1O[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)[S](=O)(=O)NCCCCCO[S](N)(=O)=O	4SN	(6s)-1,3,4,5-tetra-o-acetyl-2,6-anhydro-6-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-l-altritol
N[S](=O)(=O)c1ccc(cc1)C(O)=O	4SO	4-sulfamoylbenzoic acid
N[S](=O)(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1	4SP	o6-cyclohexylmethoxy-2-(4'-sulphamoylanilino) purine
NCC(=O)NC[P](O)(=O)CCC(=O)NCC(O)=O	4SQ	tetraglycine phosphinate
COc1ccc(cc1OC2CCCC2)[C@@H]3CNC(=O)C3	4SR	(4s)-4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one
CCOc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OCC)c4ccc(C)cc4OCc5[nH]nnn5	4SS	(s)-2-(2-((2h-tetrazol-5-yl)methoxy)-4-methylphenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,2-dihydroisoquinolin-3(4h)-one
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8CCCCc8n2c7c35	4ST	1,2,3,4-tetrahydrogen-staurosporine
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=S)NC2=O	4SU	4-thiouridine-5'-monophosphate
Nc1cnccc1C(O)=O	4SV	3-aminopyridine-4-carboxylic acid
COCCOC[C@@H](C)OC[C@H](C)N	4SW	(2~{s})-1-[(2~{r})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine
Oc1ccc(cc1O)[S](O)(=O)=O	4SX	3,4-dihydroxybenzenesulfonic acid
Cn1cc(cn1)c2ccc(cc2)[C@H](NC(=O)OC(C)(C)C)C(=O)NO	4SY	tert-butyl {(1s)-2-(hydroxyamino)-1-[4-(1-methyl-1h-pyrazol-4-yl)phenyl]-2-oxoethyl}carbamate
CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2	4SZ	tert-butyl [(1s)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluorobiphenyl-4-yl)ethyl]carbamate
CC(C)[S](=O)(=O)c1ccc(NC(C)=O)cc1[C@H]2CCCN2C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c5ccccc5	4T0	n-{3-[(2r)-1-{(2r)-2-[(1-aminoisoquinolin-6-yl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}acetamide
Nc1nccc2cc(N[C@H]3C(=O)NCc4cccc(NC(=O)CCCc5ccc3cc5)c4)ccc12	4T1	(2r)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(cc1)c2cccc(c2)\C(N)=N\O	4T2	tert-butyl {(1s)-2-(hydroxyamino)-1-[3'-(n'-hydroxycarbamimidoyl)biphenyl-4-yl]-2-oxoethyl}carbamate
NC1CCN(CC1)c2nc(Nc3cc([nH]n3)C4CC4)c5sccc5n2	4T3	2-(4-aminopiperidin-1-yl)-n-(5-cyclopropyl-1h-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine
COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c4ccc(cc4)N(C)C[C@@H]5CC[C@H](CC5)N6CCN(C)C(=O)C6	4T4	(s)-1-(4-chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-(methyl(((1r,4s)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl)methyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4h)-one
N[C@H]1CC[C@@H](CC1)CNc2nccc(Nc3[nH]nc(c3)C4CC4)n2	4T5	n~2~-[(trans-4-aminocyclohexyl)methyl]-n~4~-(3-cyclopropyl-1h-pyrazol-5-yl)pyrimidine-2,4-diamine
Clc1c(CNc2nccc(Nc3cc([nH]n3)C4CC4)n2)ccc5nc[nH]c15	4T6	n~2~-[(7-chloro-1h-benzimidazol-6-yl)methyl]-n~4~-(5-cyclopropyl-1h-pyrazol-3-yl)pyrimidine-2,4-diamine
OC[C@H](O)c1ccc2ccccc2c1	4T7	(1r)-1-(naphthalen-2-yl)ethane-1,2-diol
CC(C)(COP(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@H](N)CO	4T8	5'-({[(2r,3r)-3-amino-2-({2-[(n-{(2r)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-hydroxybutyl]sulfonyl}amino)-5'-deoxyadenosine
COc1ccc(Nc2cc3[nH]c(cc3cn2)c4c[nH]nc4)cc1OC	4T9	n-(3,4-dimethoxyphenyl)-2-(1h-pyrazol-4-yl)-1h-pyrrolo[3,2-c]pyridin-6-amine
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O	4TA	p1-(5'-adenosyl)p4-(5'-(2'-deoxy-thymidyl))tetraphosphate
OC(=O)CCCc1sccc1	4TB	4-(2-thienyl)butyric acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)C[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=CC(=O)NC5=O)[C@@H](O)[C@H]3O	4TC	p1-(5'-adenosine)p4-(5'-uridine)-beta,gamma-methylene tetraphosphate
C[C@H](O)COC[C@](COC[C@H](C)O)(COC[C@H](C)O)COC[C@@H](C)O	4TD	(2s)-1-[3-[(2s)-2-oxidanylpropoxy]-2-[[(2s)-2-oxidanylpropoxy]methyl]-2-[[(2r)-2-oxidanylpropoxy]methyl]propoxy]propan-2-ol
C[C@H]1C[C@@H]2O[C@H]1[C@H]([C@H]2C(O)=O)C(O)=O	4TE	(1s,2r,3s,4r,5s)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CCCOC[C@@H]1C[C@H]2O[C@@H]1[C@@H]([C@@H]2C(O)=O)C(O)=O	4TF	(1r,2s,3r,4s,5s)-5-(propoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1NC=O	4TG	dtdp-4,6-dideoxy-4-formamido-glucose
CC[C@@H](C)Oc1cc2[C@@H](N(C(=O)Cc2cc1OC)c3ccc(cc3)N(C)Cc4ccncc4)c5ccc(Cl)cc5	4TH	(s)-7-((r)-sec-butoxy)-1-(4-chlorophenyl)-6-methoxy-2-(4-(methyl(pyridin-4-ylmethyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4h)-one
[Ti+4]	4TI	titanium ion
CC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCOCCOCCNC(=O)CCCc3[nH]c4C(=O)N(C)C(=O)N(C)c4n3)c5cc(ccc5C2(C)C)[S](O)(=O)=O)C(C)(C)c6cc(ccc16)[S]([O-])(=O)=O	4TJ	2-(5-{1-[1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)-4,15-dioxo-8,11-dioxa-5,14-diazaicosan-20-yl]-3,3-dimethyl-6-sulfo-1,3-dihydro-2h-indol-2-ylidene}penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-3h-indolium-5-sulfonate
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(Br)cc1	4TK	n-[(1r)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-2,2-dimethylpropanamide
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2	4TL	n-[(1r)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluorobiphenyl-4-yl)ethyl]-2,2-dimethylpropanamide
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(cc1)c2cscc2	4TM	n-{(1r)-2-(hydroxyamino)-2-oxo-1-[4-(thiophen-3-yl)phenyl]ethyl}-2,2-dimethylpropanamide
CCOc1cc2c(cc1c3cc(\C=C\C(O)=O)ccc3O)C(C)(C)CCC2(C)C	4TN	(2e)-3-[3-(3-ethoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-4-hydroxyphenyl]acrylic acid
FC(F)(F)c1cccc(c1)c2ccc3[N@@]4CC[C@@H](C4)N(C(=O)Nc5cccc(c5)c6ocnc6)c3n2	4TO	(4s)-n-[3-(1,3-oxazol-5-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2h)-carboxamide
N[C@@H]([C@H](O)CO[P](O)(O)=O)C(O)=O	4TP	4-hydroxy-l-threonine-5-monophosphate
C[C@H]1CN(C)c2ccc(nc2N1C(=O)Nc3cccc(c3)c4ocnc4)c5cccc(c5)C(F)(F)F	4TQ	(3s)-1,3-dimethyl-n-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4(1h)-carboxamide
N[S](=O)(=O)Oc1ccc(CN(n2cnnc2)c3ccc(cc3)C#N)cc1Br	4TR	2-bromo-4-{[(4-cyanophenyl)(4h-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate
Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)c3cccc(Cl)c3	4TS	5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine
C1Cc2cn[nH]c2c3[nH]c4ccccc4c3C1	4TT	4,5,6,11-tetrahydro-1h-pyrazolo[4',3':6,7]cyclohepta[1,2-b]indole
NC(=O)N1CCc2cc(Cl)ccc12	4TU	5-chloranyl-2,3-dihydroindole-1-carboxamide
Cn1cc(cn1)c2ccc(cc2)c3cncc(Cl)c3N4CCC5(CCNC5=O)CC4	4TV	8-{3-chloro-5-[4-(1-methyl-1h-pyrazol-4-yl)phenyl]pyridin-4-yl}-2,8-diazaspiro[4.5]decan-1-one
C[S](=O)(=O)Nc1cccc(CC(=O)Nc2scc(c2)c3ccnc(F)c3)c1	4TW	n-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methylsulfonyl)amino]phenyl}acetamide
Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1	4TX	5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
CC(C)(C)OC(=O)N[C@@H](C(=O)NO)c1ccc(Br)cc1	4TY	tert-butyl [(1r)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate
N[S](=O)(=O)Oc1ccc(CN(n2cnnc2)c3ccc(cc3)C#N)cc1	4TZ	4-{[(4-cyanophenyl)(4h-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate
CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	4U0	(6r)-5-(acetylamino)-3,5-dideoxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]-beta-l-threo-hex-2-ulopyranonosyl-(2->6)-beta-d-gal actopyranosyl-(1->4)-beta-d-glucopyranose
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	4U1	(6r)-5-(acetylamino)-3,5-dideoxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]-beta-l-threo-hex-2-ulopyranonosyl-(2->6)-beta-d-gal actopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-d-glucopyranose
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O	4U2	(6r)-5-(acetylamino)-3,5-dideoxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]-beta-l-threo-hex-2-ulopyranonosyl-(2->3)-beta-d-gal actopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-d-glucopyranose
NC1=NC(=O)N(C=C1Cl)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	4U3	5-chloro-2'-deoxycytidine 5'-(dihydrogen phosphate)
Cn1cc(cn1)c2ccc(cc2)[C@@H](NC(=O)C(C)(C)C)C(=O)NO	4U5	n-{(1r)-2-(hydroxyamino)-1-[4-(1-methyl-1h-pyrazol-4-yl)phenyl]-2-oxoethyl}-2,2-dimethylpropanamide
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(cc1)c2cccc(c2)\C(N)=N\O	4U6	n-{(1r)-2-(hydroxyamino)-1-[3'-(n'-hydroxycarbamimidoyl)biphenyl-4-yl]-2-oxoethyl}-2,2-dimethylpropanamide
N[C@](CCCC[B-](O)(O)O)(C(F)F)C(O)=O	4U7	[(5s)-5-amino-5-carboxy-6,6-difluorohexyl](trihydroxy)borate(1-)
CC(C)Oc1ccc(cc1)n2c(cc3cc(ccc23)c4ccc(cc4)C(C)(C)C)C(O)=O	4U8	5-(4-tert-butylphenyl)-1-[4-(propan-2-yloxy)phenyl]-1h-indole-2-carboxylic acid
Fc1cccc(Cl)c1c2[nH]c(c(Br)n2)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F	4U9	5-[4-bromo-2-(2-chloro-6-fluorophenyl)-1h-imidazol-5-yl]-2-{[4-(trifluoromethyl)phenyl]ethynyl}pyridine
COc1ccc(C)cc1[S](=O)(=O)NCC2(CCN(CC2)C(=O)NCc3ccc(C)cc3)c4ccccc4	4UA	4-[[(2-methoxy-5-methyl-phenyl)sulfonylamino]methyl]-4-phenyl-n-(p-tolylmethyl)piperidine-1-carboxamide
[nH]1cc(cn1)c2cn3c(cn2)ncc3c4ccccc4	4UB	3-phenyl-6-(1h-pyrazol-4-yl)imidazo[1,2-a]pyrazine
CCOc1ccc(cc1)c2cc(C(=O)Nc3ccc(cc3)[S](=O)(=O)NC(C)=O)c4ccccc4n2	4UC	n-[4-(acetylsulfamoyl)phenyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
N[C@@H]([C@@H]1CC=NO1)C(O)=O	4UD	(2s)-amino[(5s)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CCOC(=O)c1[nH]c2ccc(cc2c1)c3cncn3C	4UE	ethyl 5-(1-methyl-1h-imidazol-5-yl)-1h-indole-2-carboxylate
CCOC(=O)c1[nH]c2ccc(cc2c1)c3cc(nn3C)C(=O)NCc4ccc(cc4)C(O)=O	4UF	4-{[({5-[2-(ethoxycarbonyl)-1h-indol-5-yl]-1-methyl-1h-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid
N[C@@H](C[C@@H]1CCCNC1=O)[C@@H](O)C#N	4UG	(2~{r},3~{s})-3-azanyl-2-oxidanyl-4-[(3~{s})-2-oxidanylidenepiperidin-3-yl]butanenitrile
C[C@H]1O[C@@H](O[C@@H]/2C[C@@H]3O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C\C=C\C=C\C=C\C=C\C=C\C=C/2)C[C@H](O)[C@H]3C(O)=O)[C@@H](O)[C@@H](N)[C@@H]1O	4UH	 amphotericin b
ONC(=O)c1sc(Cn2c3C[C@@H](Sc3c4cc(F)ccc24)c5ccccc5)cc1	4UI	5-[[(2r)-7-fluoranyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-n-oxidanyl-thiophene-2-carboxamide
Clc1ccccc1C(=O)Nc2scc(n2)c3ccccc3	4UJ	2-chloro-n-(4-phenyl-1,3-thiazol-2-yl)benzamide
CC(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc2[nH]cc(n2)c3ccc(Cl)cc3	4UK	n-[4-(4-chlorophenyl)-1h-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide
CC(C)C(=O)NCc1cnc(C(F)F)c(c1)C(=O)Nc2[nH]c(C)c(n2)c3ccc(cc3)C(F)(F)F	4UL	2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-n-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1h-imidazol-2-yl}pyridine-3-carboxamide
CCOC(=O)c1[nH]c2ccc(cc2c1)C(N)=O	4UM	ethyl 5-carbamoyl-1h-indole-2-carboxylate
Cc1onc(n1)C(Cc2ccccc2)(Cc3ccc(N[S](O)(=O)=O)cc3)c4noc(C)n4	4UN	{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=O)Nc23	4UO	2,3-dihydroxanthosine
NC(=N)c1ccc2cc(ccc2c1)[C@@H]3O[C@H]3c4ccccc4	4UP	6-[(2s,3s)-3-phenyloxiran-2-yl]naphthalene-2-carboximidamide
CC(C)(C)c1ccc(cc1)C(=O)N[C@@H]2CCCN(C2)c3ccc(C(N)=O)c(Nc4ccc(cc4)C(=O)N5CCOCC5)n3	4UQ	6-{(3r)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}pyridine-3-carboxamide
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P](O)(=O)O[C@H]4[C@H]3O)O[C@H]5n6cnc7c(N)ncnc67	4UR	3'2'-cgamp
CN1CCN(CC1)C(=O)c2ccc3c([nH]c4c(ccc(c5ccccc5Cl)c34)C(N)=O)c2	4US	4-(2-chlorophenyl)-7-[(4-methylpiperazin-1-yl)carbonyl]-9h-carbazole-1-carboxamide
CCN1CCN(CC1)c2ccc(cc2)C(=O)Nc3[nH]nc4cc(ccc34)c5cccc(OC)c5	4UT	4-(4-ethylpiperazin-1-yl)-n-[6-(3-methoxyphenyl)-2h-indazol-3-yl]benzamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)/C=C/C4=CCC(=O)C=C4)[C@@H](O)[C@H]3O	4UU	5'-o-[(r)-hydroxy{[(2e)-3-(4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)/C=C/C4=CC(=O)C(=O)C=C4)[C@@H](O)[C@H]3O	4UV	5'-o-[(r)-{[(2e)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}(hydroxy)phosphoryl]adenosine
COC1=CC(=CCC1=O)\C=C\C(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	4UW	5'-o-[(r)-hydroxy{[(2e)-3-(5-methoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine
CN[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(N)cc4)[C@H]12	4UX	(3r,3as,4r,6ar)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CN[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[C@H]12	4UY	(3r,3as,4r,6ar)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
OC[C@H]1O[C@@H](O)[C@H](NC(=O)OCc2ccccc2)[C@@H](O)[C@@H]1O	4UZ	2-{[(benzyloxy)carbonyl]amino}-2-deoxy-beta-d-glucopyranose
N[C@@H](CC1=CCC=NC=C1)C(O)=O	4V0	3-(3h-azepin-5-yl)-l-alanine
CN1CCc2c(C1)sc3N=C(NC(=O)c23)c4cc(C)c(O)c(C)c4	4V1	2-(4-hydroxy-3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3h)-one
Oc1cccc(c1)c2oc(S)nn2	4V2	3-(5-mercapto-1,3,4-oxadiazol-2-yl)-phenol
OC[C@H]1O[C@@H](O)[C@H](NC(=O)OCC2=Cc3ccccc3[S]2(=O)=O)[C@@H](O)[C@@H]1O	4V3	2-deoxy-2-({[(1,1-dioxido-1-benzothiophen-2-yl)methoxy]carbonyl}amino)-beta-d-glucopyranose
CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1	4V4	n1-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)phenyl)-n1,n2-dimethylethane-1,2-diamine
OC[C@H]1O[C@H](O)[C@H](NC(=O)CCc2ccc(O)cc2)[C@@H](O)[C@@H]1O	4V5	2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-alpha-d-glucopyranose
C[C@@H]1N(C)c2ccc(Cl)cc2[S](=O)(=O)N1C	4V6	(3r)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2h-1,2,4-benzothiadiazine 1,1-dioxide
OCc1[nH]c2ncc(F)cc2c1c3ncc(F)c(N[C@H]4CCC[C@H](C4)NC(=O)N5CCCC5)n3	4V7	n-[(1r,3s)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1h-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide
O=C1C=C(C=CN1Cc2ccccc2)N3CCc4n[nH]c(c5ccncc5)c4C3	4V8	1-benzyl-4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1h)-one
Fc1ccc(cc1)c2[nH]nc3CCN(Cc23)c4ccccn4	4V9	3-(4-fluorophenyl)-5-(pyridin-2-yl)-4,5,6,7-tetrahydro-2h-pyrazolo[4,3-c]pyridine
CC[C@@H]([NH2+][C@@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F	4VA	(2s)-4-amino-n-[(1r)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium
O=C1NC=CC(=C1)N2CCc3n[nH]c(c4ccncc4)c3C2	4VB	4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1h)-one
Clc1ccccc1NC(=O)NCc2cccnc2	4VC	1-(2-chlorophenyl)-3-(pyridin-3-ylmethyl)urea
Cc1ccc(CNC(=O)Nc2cccc(F)c2)cc1NC(=O)c3cnc4ccccn34	4VD	n-[5-({[(3-fluorophenyl)carbamoyl]amino}methyl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
C[C@H](Nc1oc2ccc(F)cc2n1)c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3	4VE	n-(5-{(1s)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide
OC[C@@H](N1CCn2cc(cc2C1=O)c3ccnc(NC4CCOCC4)n3)c5cccc(Cl)c5	4VF	2-[(1s)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(tetrahydro-2h-pyran-4-ylamino)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2h)-one
OC[C@@H](N1CCCn2cc(cc2C1=O)c3ccnc(NC4CCOCC4)n3)c5cccc(Cl)c5	4VG	2-[(1s)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-(tetrahydro-2h-pyran-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1h-pyrrolo[1,2-a][1,4]diazepin-1-one
OCCNC(=O)[C@H](Cc1cn(CCNC(=O)c2ccc(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)nn1)NC(=O)COc4ccccc4	4VH	n-[2-[4-[(2s)-3-(2-hydroxyethylamino)-3-oxidanylidene-2-(2-phenoxyethanoylamino)propyl]-1,2,3-triazol-1-yl]ethyl]-4-[(2s,3r,4s,5r,6r)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-benzamide
NC(=N)N/C=C/CC(=N)C(O)=O	4VI	(2z,4e)-5-carbamimidamido-2-iminopent-4-enoic acid
OC[C@@H](N1CCCn2cc(cc2C1=O)c3ccnc(N[C@H]4CC[C@@H](O)C4)n3)c5cccc(Cl)c5	4VJ	2-[(1s)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-(2-{[(1s,3r)-3-hydroxycyclopentyl]amino}pyrimidin-4-yl)-2,3,4,5-tetrahydro-1h-pyrrolo[1,2-a][1,4]diazepin-1-one
OCc1cccc(c1)c2ccc(CN[S](=O)(=O)c3ccccc3)cc2	4VK	n-{[3'-(hydroxymethyl)biphenyl-4-yl]methyl}benzenesulfonamide
OCc1ccc(F)c(c1)c2ccc(nc2)N3CCC(CC3)C(O)=O	4VL	1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}piperidine-4-carboxylic acid
OCc1ccc(F)c(c1)c2ccc(nc2)N3CCC(CC3)C(=O)NCc4ccc5ncccc5c4	4VM	1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}-n-(quinolin-6-ylmethyl)piperidine-4-carboxamide
OCc1ccc(Cl)c(c1)c2ccc(nc2)N3CCC(CC3)C(O)=O	4VN	1-{5-[2-chloro-5-(hydroxymethyl)phenyl]pyridin-2-yl}piperidine-4-carboxylic acid
CO[C@]12C=C[C@]34C[C@@]1(C)[C@@H](N[C@H]2[C@@]35CCN(C)[C@@H]4Cc6ccc(O)cc56)c7ccccc7	4VO	(2s,3s,3ar,5ar,6r,11br,11cs)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1h-6,11b-(epiminoethano)-3,5a-m ethanonaphtho[2,1-g]indol-10-ol
Oc1ccc(C=C)cc1	4VP	4-ethenylphenol
COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)c3ccc(c(C)c3)C(O)=O	4VQ	4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid
CCCC1=CC(=O)n2nc(NCc3ccc(Br)cc3)nc2N1	4VR	2-[(4-bromobenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4h)-one
CCC1=CC(=O)n2nc(C)c(C#N)c2N1	4VS	5-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
O=C1C=C(Cc2ccccc2)Nc3n1ncc3C#N	4VT	5-benzyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
C1CN2CCC1C[C@@H]2c3cccnc3	4VU	(2r)-2-(pyridin-3-yl)-1-azabicyclo[2.2.2]octane
ON\C=C1/N=CCN1CCCCCCCN\2CC=NC\2=C\NO	4VV	(z,z)-[heptane-1,7-diylbis(1h-imidazol-1-yl-2-ylidene)]bis(n-hydroxymethanamine)
CC(C)C[C@H](CNC(=O)c1ccc(N)cc1)Cc2ccc3OCOc3c2C(O)=O	4VW	5-[(2s)-2-[[(4-aminophenyl)carbonylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid
ONC(=O)c1sc(Cn2c3C[C@@H](Sc3c4cc(Br)ccc24)c5ccccc5)cc1	4VX	5-[[(2r)-7-bromanyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-n-oxidanyl-thiophene-2-carboxamide
CN(CCO)c1ccc(Br)cn1	4VY	2-[(5-bromo-2-pyridyl)-methyl-amino]ethanol
CCOc1cc(ccc1O)\C=C2/SC(=S)NC2=O	4VZ	(5~{z})-5-[(3-ethoxy-4-oxidanyl-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CC1=C(Nc2cccc(F)c2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3	4W0	5-fluoro-3-methyl-2-{4-[4-(trifluoromethoxy)benzyl]phenyl}quinolin-4(1h)-one
OCc1csc2ccccc12	4W1	1-benzothiophen-3-ylmethanol
CCCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2N1	4W4	5-butyl-2-[(4-chloro-2-fluorobenzyl)amino]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CCOC(=O)c1ccc2n[nH]cc2c1	4W5	ethyl 2h-indazole-5-carboxylate
CCCC1=CC(=O)n2nc(CC(=O)N3CCCC3)c(C#N)c2N1	4W6	7-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
COc1cccc2[nH]c(cc12)C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@@H](C[C@@H]5CCNC5=O)[C@H](O)c6sc7ccccc7n6)C4(C)C	4W8	(1r,2s,5s)-n-{(1s,2s)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1h-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CC[C@@H]1C[C@]2(C)C=C(C)[C@H](C)C[C@]23NC(=O)C(=C3O)C(=O)[C@]4(C)[C@@H](CC[C@@H]5[C@@H](O)CCC[C@@H]45)C[C@H]1O	4W9	(4s,4as,6as,8r,9r,10ar,13r,14as,18ar,18br)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,13,14,18a,18b-hexadecahydro-1h-14a,17-(metheno)benzo[b]naphtho[2,1-h]azacyclododecine-16,18(15h,17h)-dione
Nc1ccc(cc1)N=Nc2ccc(cc2)[S](N)(=O)=O	4WA	4-[(e)-(4-aminophenyl)diazenyl]benzenesulfonamide
CN1CCC2(CC1)[C@H](N(Cc3sc(cc3)C(=O)NO)c4ccccc24)c5cccc(Cl)c5	4WB	5-[[(2r)-2-(3-chlorophenyl)-1'-methyl-spiro[2h-indole-3,4'-piperidine]-1-yl]methyl]-n-oxidanyl-thiophene-2-carboxamide
O[C@@H](CC1CCCCC1)C(O)=O	4WC	(s)-cyclohexyl lactic acid
COc1ccc(\C=C2/SC(=S)NC2=O)cc1C#C	4WD	(5~{z})-5-[(3-ethynyl-4-methoxy-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)NCCN4CCCCC4)ncc2F	4WE	4-({5-fluoro-4-[2-methyl-1-(propan-2-yl)-1h-imidazol-5-yl]pyrimidin-2-yl}amino)-n-[2-(piperidin-1-yl)ethyl]benzamide
NC1=C(O)N(Cc2ccccc2)C(=O)NC1=O	4WF	5-azanyl-6-oxidanyl-1-(phenylmethyl)pyrimidine-2,4-dione
CCOc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)N5CCC(O)CC5	4WG	2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6h-pyrimido[4,5-b][1,4]benzodiazepin-6-one
COc1cc(OC)c(cc1C)n2nnc(c2C)[S](=O)(=O)c3ccc(cc3)C(C)(C)C	4WH	4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1h-1,2,3-triazole
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N)C2(C)C	4WI	(1r,2s,5s)-n-{(1e,2s)-1-imino-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Brc1cnn(c1)C2CC[NH2+]CC2	4WJ	4-(4-bromo-1h-pyrazol-1-yl)piperidinium
CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(N)=O	4WK	(2s)-1-{[(2s)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium
OC(=O)c1[nH]c2ccsc2c1	4WL	4h-thieno[3,2-b]pyrole-5-carboxylic acid
CC(C)(C)O[C@H](O)N[C@H](CCC(O)O)C[Se][C@H]1CCCC=C1	4WM	(4r)-4-{[(s)-tert-butoxy(hydroxy)methyl]amino}-5-[(1s)-cyclohex-2-en-1-ylselanyl]pentane-1,1-diol
Cn1ccnc1CCN2CCc3cccc(N)c3C2	4WN	2-[2-(1-methyl-1h-imidazol-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
COC(=O)CCN1CCc2cccc(N)c2C1	4WO	methyl 3-(8-amino-3,4-dihydroisoquinolin-2(1h)-yl)propanoate
COC(=O)CCN1CCc2ccccc2C1	4WP	methyl 3-(3,4-dihydroisoquinolin-2(1h)-yl)propanoate
CC(C)(C)CCCC[C@H](N)C(O)=O	4WQ	(2s)-2-amino-7,7-dimethyloctanoic acid
NC[C@@H](N)CN1C=C(F)C(=O)NC1=O	4WR	1-[(2r)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1h,3h)-dione
CC(=O)NC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN12	4WS	n-{[(1r,2r,3r,7s,7ar)-1,2,7-trihydroxyhexahydro-1h-pyrrolizin-3-yl]methyl}acetamide
CC1(C)CNCc2ccccc12	4WT	4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline
Nc1cccc2CCNCc12	4WU	1,2,3,4-tetrahydroisoquinolin-8-amine
O=C1[Fe]|2(S|3COCS|2[Fe]1|3(C#N)C#[O+])(C#N)C#[O+]	4WV	bis(cyanido-kappac)(dicarbonyl)-mu-(oxomethylidene)-mu-(oxydimethanethiolate-1kappas:2kappas)diiron(2+)
O=C1[Fe]|2(S|3CCCS|2[Fe]1|3(C#N)C#[O+])(C#N)C#[O+]	4WW	bis(cyanido-kappac)(dicarbonyl)-mu-(oxomethylidene)[mu-propane-1,3-bis(thiolate)-1kappa~2~s~1~,s~3~:2kappa~2~s~1~,s~3~] diiron(2+)
O=C1[Fe]|2(S|3CSCS|2[Fe]1|3(C#N)C#[O+])(C#N)C#[O+]	4WX	bis(cyanido-kappac)(dicarbonyl)-mu-(oxomethylidene)-mu-(sulfanediyldimethanethiolatato-1kappas:2kappas)diiron(2+)
O[P](O)(=O)CC(=O)O[C@@H]1[C@@H](O[P](O)(O)=O)[C@H](OC(=O)C[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O	4WY	{[(1r,3s,4s,5r,6s)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)
O[P](O)(=O)C[P](O)(=O)O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(=O)C[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	4WZ	{[(1r,3s,4s,5r,6s)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(hydroxyphosphoryl)methanediyl]}bis(phosphonic acid)
NCCCN1CCc2ccccc2C1	4X1	3-(3,4-dihydroisoquinolin-2(1h)-yl)propan-1-amine
OC[C@H](Cn1cnc2C(=O)NC=Nc12)OCC[P](O)(O)=O	4X2	(2-{[(2s)-1-hydroxy-3-(6-oxo-1,6-dihydro-9h-purin-9-yl)propan-2-yl]oxy}ethyl)phosphonic acid
CCN1CCc2c(N)cccc2C1	4X3	2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-amine
COC1=CC=C2n3cc4cccnc4c3C(=C2N1)CCNC(=O)c5occc5	4X4	n-[2-(2-methoxy-1h-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl]furan-2-carboxamide
CN1CCc2c(N)cccc2C1	4X6	2-methyl-1,2,3,4-tetrahydroisoquinolin-5-amine
NC1=Nc2n(C[C@@H](CO)OCC[P](O)(O)=O)cnc2C(=O)N1	4X7	(2-{[(2s)-1-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-3-hydroxypropan-2-yl]oxy}ethyl)phosphonic acid
Cc1c(N)ccnc1CN2CCc3cccc(N)c3C2	4X8	2-[(4-amino-3-methylpyridin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
Cc1nc(C)c(c(O)c1Cl)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2	4X9	3-chloro-2,6-dimethyl-5-{4-[4-(trifluoromethoxy)phenoxy]phenyl}pyridin-4-ol
Cc1cc2cn(cc2cc1C)c3cccc(c3)C(=O)N/N=C/c4occc4	4XA	3-(5,6-dimethyl-2h-isoindol-2-yl)-n'-[(e)-furan-2-ylmethylidene]benzohydrazide
COc1cccc(COC(=O)c2oc3cccc(OC4CCNCC4)c3c2C)c1	4XB	3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
CNC(=O)CCN1CCc2cccc(N)c2C1	4XC	3-(8-amino-3,4-dihydroisoquinolin-2(1h)-yl)-n-methylpropanamide
COCCN1CCc2cccc(N)c2C1	4XD	2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinolin-8-amine
O=C(CN1CC[NH2+]CC1)N2CCCCC2	4XE	4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium
C[C@H]([NH3+])C(=O)Nc1cccc(N)n1	4XF	(2s)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium
CN(C)CCCN1CCc2cccc(N)c2C1	4XG	2-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
Brc1cccc2ncccc12	4XH	5-bromoquinoline
CN1CCC2(CC1)[C@@H](N(Cc3sc(cc3)C(=O)NO)c4ccccc24)c5ccc(Cl)cc5	4XI	5-[[(2s)-2-(4-chlorophenyl)-1'-methyl-spiro[2h-indole-3,4'-piperidine]-1-yl]methyl]-n-oxidanyl-thiophene-2-carboxamide
COCC(COC)N1CCc2cccc(N)c2C1	4XJ	2-(1,3-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinolin-8-amine
Nc1cccc2CN(CCCOC3CCOCC3)CCc12	4XK	2-[3-(tetrahydro-2h-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-5-amine
Nc1cccc2CCN(CCCN3CCOCC3)Cc12	4XL	2-[3-(morpholin-4-yl)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
Nc1cccc2CCN(CCCOC3CCOCC3)Cc12	4XM	2-[3-(tetrahydro-2h-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
Cn1ncc2cc(ccc12)c3ccc(cc3)C4=NC5(CC5)C(=O)N4C[C@@H]6CCN(C6)C(=O)C7CC7	4XN	6-{[(3r)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-5-[4-(1-methyl-1h-indazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
Cc1cc2cc(cn2c(C)c1Nc3ncnc(Nc4ccc(cc4)C#N)n3)C#N	4XO	6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile
Cn1cc(CCCc2cn(C)nn2)nn1	4XP	4,4'-propane-1,3-diylbis(1-methyl-1h-1,2,3-triazole)
CCCn1cc(CCCCCc2cn(CCC)nn2)nn1	4XQ	4,4'-pentane-1,5-diylbis(1-propyl-1h-1,2,3-triazole)
NCC1=CC[C@@H](N)[C@@H](O)O1	4XR	(2s,3r)-3-amino-6-(aminomethyl)-3,4-dihydro-2h-pyran-2-ol
Cc1c(Cl)nc(nc1Cl)C2CC2	4XS	4,6-dichloro-2-cyclopropyl-5-methylpyrimidine
Cc1sc(CNc2nc(OCCCc3ccc4ccccc4n3)nc(Cl)c2C)c(C)n1	4XU	6-chloro-n-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(quinolin-2-yl)propoxy]pyrimidin-4-amine
Cc1c(N)nc(nc1Cl)C2CC2	4XV	6-chloro-2-cyclopropyl-5-methylpyrimidin-4-amine
C[C@H](CCC[C@@H](C)CC(O)=O)CC[C@H]1[C@@H](C)CC=CC1(C)C	4XW	(5s,6s,9r,13r)-2,3-didehydro-5,6,7,8,9,10,11,12,13,14-decahydroretinoic acid
CC1=C(O)C(=O)CO1	4XX	4-hydroxy-5-methylfuran-3(2h)-one
CCCNc1nc(nc(Cl)c1C)C2CC2	4XY	6-chloro-2-cyclopropyl-5-methyl-n-propylpyrimidin-4-amine
COc1ccc(cc1OC)C(=O)Nc2cc([nH]n2)c3ccccc3	4Y0	3,4-dimethoxy-n-(5-phenyl-1h-pyrazol-3-yl)benzamide
Cc1sc(CNc2nc(OCCc3ccccn3)nc(Cl)c2C)c(C)n1	4Y1	6-chloro-n-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(pyridin-2-yl)ethoxy]pyrimidin-4-amine
Cc1sc(CNc2nc(nc(Cl)c2C)C3CC3)c(C)n1	4Y2	6-chloro-2-cyclopropyl-n-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine
NC1=NC(=O)N(C=C1F)[C@H]2C[SH2][C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2	4Y3	[[(2~{s},5~{r})-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3$l^{4}-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
CCCNC[C@@H](O)COc1ccccc1C(=O)CCc2ccccc2	4Y4	1-[2-[(2r)-2-oxidanyl-3-(propylamino)propoxy]phenyl]-3-phenyl-propan-1-one
OC(=O)c1ccc(c(F)c1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24	4Y5	4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1h-indazol-3-yl}-3-fluorobenzoic acid
C[C@@]1(CCC(=CC1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24)C(O)=O	4Y6	(1s)-4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1h-indazol-3-yl}-1-methylcyclohex-3-ene-1-carboxylic acid
OC(=O)c1cc(F)c(cc1O)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccnc24	4Y7	4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1h-pyrazolo[4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic acid
CC(=O)CO	4Y8	1-hydroxypropan-2-one
CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O	4YA	hexyl 2-o-(6-deoxy-alpha-l-galactopyranosyl)-beta-d-galactopyranoside
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCC(=O)c4ccccc4C(O)=O)[C@@H](O)[C@H]3O	4YB	5'-o-{[4-(2-carboxyphenyl)-4-oxobutanoyl]sulfamoyl}adenosine
C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CC(C)(C)c3ccc(Cl)cc23	4YC	(2r)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1h-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCCC2	4YD	(2r)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium
C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCc3ccccc23	4YE	(2r)-4-[2-(2,3-dihydro-1h-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCc3cnc(Cl)cc23	4YF	(2r)-4-[2-(6-chloro-2,3-dihydro-1h-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
CC(C)[C@H](N[S](C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)c4sc5ccccc5n4)C2(C)C	4YG	(1r,2s,5s)-n-{(1s,2s)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[n-(methanesulfonyl)-l-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC	4YH	(2s)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
COc1cc(ccc1NC(=O)c2ccccc2Cl)N=Nc3ccccn3	4YI	2-chloranyl-~{n}-[2-methoxy-4-[(~{e})-pyridin-2-yldiazenyl]phenyl]benzamide
COc1ccc(Cc2sc(N)nc2C(O)=O)cc1	4YJ	2-azanyl-5-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
COc1ccc2c(NC(=O)c3sc4ccccc4c23)c1	4YK	3-methoxy[1]benzothieno[2,3-c]quinolin-6(5h)-one
COC[C@H]1C[NH2+][C@H](C)CN1CC(=O)N2CC(C)(C)c3cnc(Cl)cc23	4YL	(2r,5r)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1h-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium
CCOC(=O)c1cnc2[nH]nc(c3cccc(c3)C#N)c2c1N4CCO[C@H](CN)C4	4YM	ethyl 4-[(2r)-2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-1h-pyrazolo[3,4-b]pyridine-5-carboxylate
COC[C@H]1C[NH2+][C@H](C)CN1CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23	4YN	(2r,5r)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1h-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium
Brc1ccc2NC(=O)CNc2c1	4YO	6-bromo-3,4-dihydroquinoxalin-2(1h)-one
COC1=C(N)C(=O)C(=C(C/C=C(C)/CCC=C(C)C)C1=O)C	4YP	2-amino-5-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
OCCOc1sc(C(=O)NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c(n1)C5CC5	4YQ	4-cyclopropyl-2-(2-hydroxyethyloxy)-n-[(1s,3r)-5-oxidanyl-2-adamantyl]-1,3-thiazole-5-carboxamide
Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N[C@@H]4CCN(CC5CC5)C4	4YR	n-[(3r)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-[(2,4-dioxo-3,4-dihydroquinazolin-1(2h)-yl)methyl]-2-fluorobenzamide
O=C1NC=Cc2ccccc12	4YS	isoquinolin-1(2h)-one
CCc1nnc2cc(C)c3ccc(OC)cc3n12	4YT	1-ethyl-8-methoxy-5-methyl[1,2,4]triazolo[4,3-a]quinoline
COC(=O)/C=C/CNC(=O)c1c(C)n(C)c2ccc(OC)cc12	4YU	methyl (2e)-4-{[(5-methoxy-1,2-dimethyl-1h-indol-3-yl)carbonyl]amino}but-2-enoate
COC1CCN(CC1)c2nccc(Nc3cc4n(cnc4cn3)C5CCCC5)n2	4YV	1-cyclopentyl-n-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1h-imidazo[4,5-c]pyridin-6-amine
CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)N4CCC(CC4)[S](C)(=O)=O)cc12	4YW	2-methyl-n-{2-[4-(methylsulfonyl)piperidin-1-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1h-imidazo[4,5-c]pyridin-6-amine
COC1(CCN)CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(C)nc4cn3)n2	4YX	n-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)-1h-imidazo[4,5-c]pyridin-6-amine
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)cc2	4YY	n-[(1-fluorocyclopropyl)carbonyl]-3-methyl-l-valyl-(4r)-4-hydroxy-n-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-l-prolinamide
OC(=O)CCSc1ccc(Cl)cc1	4YZ	3-[(4-chlorophenyl)sulfanyl]propanoic acid
OC(=O)C(=O)\C=C\OC(=O)c1sccc1	4Z0	(3e)-2-oxo-4-[(thiophen-2-ylcarbonyl)oxy]but-3-enoic acid
OC(=O)C(=O)NNc1ccc(Cl)cc1Cl	4Z1	[2-(2,4-dichlorophenyl)hydrazinyl](oxo)acetic acid
O[C@@H](CNC(=O)c1ccnc(NC2CCC2)c1)CN3CCc4ccccc4C3	4Z2	2-(cyclobutylamino)-n-[(2s)-3-(3,4-dihydroisoquinolin-2(1h)-yl)-2-hydroxypropyl]pyridine-4-carboxamide
O\N=C\C(=O)Nc1ccccc1Br	4Z3	(2e)-n-(2-bromophenyl)-2-(hydroxyimino)acetamide
OC(=O)c1cc(F)c(Cl)cc1Cl	4Z4	2,4-dichloro-5-fluorobenzoic acid
CNc1ncc2cc(c(C)nc2n1)c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C	4Z5	1-(3,3-dimethylbutyl)-3-{2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl}urea
CC(C)n1c(C)nc2cnc(Nc3ccnc(NCC(C)(C)C(N)=O)n3)cc12	4Z8	2,2-dimethyl-3-[(4-{[2-methyl-1-(propan-2-yl)-1h-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)amino]propanamide
O[C@H](Cc1c[nH]c2ccccc12)C(O)=O	4Z9	(2r)-2-hydroxy-3-(1h-indol-3-yl)propanoic acid
OC(=O)c1[nH]c2sccc2c1	4ZA	6h-thieno[2,3-b]pyrrole-5-carboxylic acid
CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)N4CC[C@](C)(C4)C(N)=O)cc12	4ZB	(3r)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1h-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3-carboxamide
Oc1ccc(Cl)cc1C#N	4ZC	5-chloro-2-hydroxybenzonitrile
OC(=O)\C=C\Sc1ccccc1	4ZD	(2e)-3-(phenylsulfanyl)prop-2-enoic acid
Cc1cc(N)ccc1O	4ZE	4-amino-2-methylphenol
OC(=O)C1=C\C(NN1)=C2/C=Nc3ccccc23	4ZF	(5e)-5-(3h-indol-3-ylidene)-2,5-dihydro-1h-pyrazole-3-carboxylic acid
CC(C)n1c(C)nc2cnc(Nc3ccnc(NCC(C)(C)[S](C)(=O)=O)n3)cc12	4ZG	n~2~-[2-methyl-2-(methylsulfonyl)propyl]-n~4~-[2-methyl-1-(propan-2-yl)-1h-imidazo[4,5-c]pyridin-6-yl]pyrimidine-2,4-diamine
CC(C)n1c(C)nc2cnc(Nc3ccnc(OCC(C)(C)[S](C)(=O)=O)n3)cc12	4ZH	2-methyl-n-[2-(2-methyl-2-methylsulfonyl-propoxy)pyrimidin-4-yl]-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine
COc1cccc(NC(=O)c2ccccc2OCc3c(C)onc3C)c1	4ZI	2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-~{n}-(3-methoxyphenyl)benzamide
CO[C@H]1CCN(C[C@H]1F)c2nccc(Nc3cc4n(C(C)C)c(C)nc4cn3)n2	4ZJ	n-[2-[(3r,4s)-3-fluoranyl-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine
N[C@@H](Cc1cc(Cl)c(Cl)c(c1)c2cncc(O)c2)C(O)=O	4ZK	3,4-dichloro-5-(5-hydroxypyridin-3-yl)-l-phenylalanine
CCOC(=O)CNC(=O)NCc1ccccc1	4ZL	ethyl n-(benzylcarbamoyl)glycinate
CCOC(=O)CNC(=O)NCc1cccc(c1)c2ccncc2	4ZM	ethyl n-{[3-(pyridin-4-yl)benzyl]carbamoyl}glycinate
CC(C)C[C@H](C[P](O)(=O)[C@@H](N)c1ccccc1)C(O)=O	4ZN	(2s)-2-{[(r)-[(r)-amino(phenyl)methyl](hydroxy)phosphoryl]methyl}-4-methylpentanoic acid
CCOC(=O)CNC(=O)NCc1ccc(NC(C)=O)cc1	4ZO	ethyl n-{[4-(acetylamino)benzyl]carbamoyl}glycinate
CCOC(=O)CNC(=O)NCc1cccc(c1)c2cccnc2	4ZP	ethyl n-{[3-(pyridin-3-yl)benzyl]carbamoyl}glycinate
CO[C@H]1CCN(C[C@H]1F)c2nccc(Nc3cc4n([C@@H](C)C(F)(F)F)c(nc4cn3)[C@@H](C)O)n2	4ZQ	(1r)-1-{6-({2-[(3r,4s)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2s)-1,1,1-trifluoropropan-2-yl]-1h-imidazo[4,5-c]pyridin-2-yl}ethanol
CO[C@@H]1CCN(C[C@@H]1F)c2nccc(Nc3cc4n([C@@H](C)C(F)(F)F)c(nc4cn3)[C@@H](C)O)n2	4ZR	(1r)-1-{6-({2-[(3s,4r)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2s)-1,1,1-trifluoropropan-2-yl]-1h-imidazo[4,5-c]pyridin-2-yl}ethanol
CN(C)Cc1cc2nc(c3ccc(F)c(N[S](C)(=O)=O)c3)c(n2cc1C)c4ccnc(NCC5CC5)n4	4ZS	n-[5-(3-{2-[(cyclopropylmethyl)amino]pyrimidin-4-yl}-7-[(dimethylamino)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl)-2-fluorophenyl]methanesulfonamide
CCOC(=O)[C@H](CCSC)NC(=O)NCc1ccc(N)cc1	4ZT	ethyl n-[(4-aminobenzyl)carbamoyl]-l-methioninate
OC(=O)c1[nH]c2cc(Br)ccc2c1	4ZU	6-bromanyl-1h-indole-2-carboxylic acid
OC(=O)c1ccc2[nH]ccc2c1	4ZV	1h-indole-5-carboxylic acid
O=C1Cc2cc(ccc2N1)C(=O)NC3CCNCC3	4ZW	2-oxidanylidene-n-piperidin-4-yl-1,3-dihydroindole-5-carboxamide
Clc1cc2NC(=O)Cc2cc1C(=O)N[C@@H]3C[C@@H]4CC[C@H](C3)N4[S](=O)(=O)N5CC[C@H](CC5)NCc6ccccc6	4ZX	6-chloranyl-2-oxidanylidene-n-[(1s,5r)-8-[4-[(phenylmethyl)amino]piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide
NCc1ccc(N)cc1	4ZY	4-(aminomethyl)aniline
CCOC(=O)CNC(=O)NCc1cccc(c1)c2ccncc2N	4ZZ	ethyl n-{[3-(3-aminopyridin-4-yl)benzyl]carbamoyl}glycinate
CCCCNc1cc(C)nc2nc(Nc3cc(Cl)ccc3C)nn12	501	n7-butyl-n2-(5-chloro-2-methylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
CCOC(=O)CNC(=O)NCc1ccnc(N)c1	502	ethyl n-{[(2-aminopyridin-4-yl)methyl]carbamoyl}glycinate
COc1[nH]c2ccc(F)cc2c1C(=O)OCC3CCN(CCN[S](=O)(=O)c4ccccc4)CC3	503	[1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 5-fluoranyl-2-methoxy-1~{h}-indole-3-carboxylate
O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc3scc(n3)c4c[nH]c5ncccc45	504	2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-n-[4-(1h-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
C[C@@H](N)COc1c(C)cccc1C	505	(2r)-1-(2,6-dimethylphenoxy)propan-2-amine
Fc1ccc(Oc2cc(F)cc(\C=C\C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1	506	(2e)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile
CC(=O)c1cccc(c1)c2cnc3ccc(NC4CCOCC4)nn23	507	1-{3-[6-(tetrahydro-2h-pyran-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl}ethanone
O=C([C@@H]1CNC[C@]12CCCc3ccccc23)N4CC[C@H](C[C@H]4c5ccccc5)c6ccccc6	508	(1r,4's)-3,4-dihydro-2h-spiro[naphthalene-1,3'-pyrrolidin]-4'-yl[(2s,4r)-2,4-diphenylpiperidin-1-yl]methanone
OC(=O)COc1c(Br)c(sc1C(O)=O)c2ccccc2	509	4-bromo-3-(carboxymethoxy)-5-phenylthiophene-2-carboxylic acid
O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]1F	50A	2-deoxy-2-fluoro-5-o-phosphono-alpha-d-ribofuranose
COc1ccc2c(CCCC(c3ccccc3)c4ccccc4)c5c6cc7OCOc7cc6CC[n+]5cc2c1OC	50B	13-diphenylalkyl berberine
Cc1c(N)[nH]nc1c2ccc(F)cc2	50C	3-(4-fluorophenyl)-4-methyl-1h-pyrazol-5-amine
FC1(F)CCN(C1)c2cc(cc(Nc3cc(ccn3)C#N)n2)C4CCN(CC4)C5COC5	50D	2-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile
CC(C)n1nc(Nc2cc(ccn2)C(F)(F)F)cc1C3CCNCC3	50E	n-(5-piperidin-4-yl-1-propan-2-yl-pyrazol-3-yl)-4-(trifluoromethyl)pyridin-2-amine
N#Cc1ccnc(Nc2cc(C3CCN(CC3)C4COC4)n(n2)C5CCCC5)c1	50F	2-[[1-cyclopentyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile
N[C@](COCc1cn(nn1)[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)(COCc3cn(nn3)[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)COCc5cn(nn5)C6OC(O)C(O)C(O)C6CO	50G	dendron-d1
COc1ccc(Nc2nc(cn3ccnc23)c4cccc(c4)C(N)=O)cc1OC	50H	3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide
NC(=N)NC(=O)c1nc(c2oc3ccccc3c2)c(nc1N)N4CCCCCC4	50I	3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-ncarbamimidoyl-pyrazine-2-carboxamide
CNC(=O)c1ccc(NC(=O)c2cccc(c2)c3cn4ccnc4c(Nc5ccc(OC)c(OC)c5)n3)cc1	50J	3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-n-[4-(methylcarbamoyl)phenyl]benzamide
NC(=N)c1ccc2[nH]c(cc2c1)c3cccc(n3)C4(O)CCCCC4	50K	2-[6-(1-hydroxycyclohexyl)pyridin-2-yl]-1h-indole-5-carboximidamide
NC1=NC(=O)N2C=CN([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C2=N1	50L	(5s)-2-amino-8-(5-o-phosphono-beta-d-ribofuranosyl)imidazo[1,2-a][1,3,5]triazin-4(8h)-one
C[C@@H]1CN2[C@H]([C@H](C)O1)[C@]3(Cc4cc(ccc24)[N+]([O-])=O)C(=NC(=O)NC3=O)O	50M	(2r,4s,4as,5r)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'h,6h-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'h)-dione
Nc1nc(O)c(cc1[N+]([O-])=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	50N	(1s)-1-(6-amino-2-hydroxy-5-nitropyridin-3-yl)-1,4-anhydro-5-o-phosphono-d-ribitol
CNc1nc2n(C[C@H](O)CO)c(cc2c3n(C)cnc13)C(=O)N(C4CC4)C5CC5	50O	n,n-dicyclopropyl-6-[(2s)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3ccccc3	50P	7-oxo-5-phenyl-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
Oc1cc(O)cc(Oc2ccc(Cl)c(Cl)c2)c1	50Q	5-(3,4-dichloro-phenoxy)-benzene-1,3-diol
CNC(=O)c1sc2cncc(Oc3ccc(I)cc3)c2c1	50R	4-(4-iodophenoxy)-n-methylthieno[2,3-c]pyridine-2-carboxamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[V](O)(O)(O)O)[C@@H](O)[C@H]3O	50T	adenosine-5'-phosphovanadate
NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3)cc1	50U	(s)-n-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide
CCn1c(cc2c1nc(Nc3cc(C)n(C)n3)c4ncn(C)c24)C(=O)N(C5CC5)C6CC6	50V	n,n-dicyclopropyl-4-[(1,5-dimethyl-1h-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
CCn1c(cc2c1nc(Nc3sc(C)c(C)n3)c4ncn(C)c24)C(=O)N(C5CC5)C6CC6	50W	n,n-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
O[C@H]([C@@H](O)C(=O)N1CCC[C@@H]1c2cccc(Cl)c2)C(=O)NCc3sc(Cn4c5ccccc5nc4C(F)(F)F)cc3	50X	(2r,3r)-4-[(2r)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-n-[(5-{[2-(trifluoromethyl)-1h-benzimidazol-1-yl]methyl}thiophen-2-yl)methyl]butanamide
CCn1c(cc2c1nc(NCCCOC)c3ncn(C)c23)C(=O)N(C4CC4)C5CC5	50Y	n,n-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
Nc1nc(NCC=C)sc1C(=O)c2ccccn2	50Z	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-2-yl)methanone
COC(=O)[C@@H]1C[C@H](CN1[S](=O)(=O)[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)O[S](N)(=O)=O	510	methyl (2s,4r)-1-[(2s,3r,4r,5s,6s)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfonyl-4-sulfamoyloxy-pyrrolidine-2-carbox ylate
COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3	511	[1-(4-chlorobenzoyl)-5-methoxy-1h-indol-3-yl]acetic acid
OC(=O)COc1c(Br)csc1C(O)=O	512	4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
NCc1csc2ccc(Br)cc12	513	1-(5-bromo-1-benzothiophen-3-yl)methanamine
CC(=O)[N+]1=CC2=C(C1)N=NC2=NC(=O)c3ccccc3	514	(3z)-5-acetyl-3-(benzoylimino)-3,6-dihydropyrrolo[3,4-c]pyrazol-5-ium
CC(=O)N[C@@H](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c3ccccc13)C(=O)NCCCCCOc4cc5ccccc5cc4C(O)=O	515	3-({5-[(n-acetyl-3-{4-[(carboxycarbonyl)(2-carboxyphenyl)amino]-1-naphthyl}-l-alanyl)amino]pentyl}oxy)-2-naphthoic acid
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3scc(n3)c4cccc5ccccc45	516	n-{(1s)-1-cyclohexyl-2-[(2s)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-n~2~-methyl-l-alaninamide
C[C@@H](c1[nH]ccc1)C2=C3C=C(NC(N)=O)C=CC3=NC2=O	517	1-{2-oxo-3-[(1r)-1-(1h-pyrrol-2-yl)ethyl]-2h-indol-5-yl}urea
CNC(=O)[C@@H](NC(=O)c1oc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)cc2)C5CCCCC5	518	n-[4-(5-{[(1s)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl}furan-2-yl)phenyl]-1-benzofuran-2-carboxamide
CC(C)NC(=O)N[C@@H]1CC[C@H](CC1)Nc2ncc3C=CC(=O)N(C(C)C)c3n2	519	1-(trans-4-{[7-oxo-8-(propan-2-yl)-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}cyclohexyl)-3-propan-2-ylurea
Fc1ccc2OCCc2c1CNc3ncc(NC(=O)c4ccccc4)c5nncn35	51A	n-[5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
CNc1ncc(CN2CCC[C@@H](C2)c3nc(O)cc(n3)c4sccc4)cn1	51B	(6m)-2-[(3s)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl]-6-(thiophen-2-yl)pyrimidin-4-ol
CCCCCCCO[C@H]1CO[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	51C	(6r)-1,6-anhydro-2-o-heptyl-6-(hydroxymethyl)-d-galactitol
Fc1c(Cl)cc(cc1c2cc(ncn2)n3cccn3)C#N	51D	3-chloro-4-fluoro-5-[6-(1h-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile
Fc1ccc(nc1)c2cc(ncn2)c3cc(Cl)cc(c3)C#N	51E	3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile
Cc1nccn1CCO	51F	2-(2-methyl-1h-imidazol-1-yl)ethanol
CN[C@H](C)[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O	51G	gentamicin c1
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@H]2O)[C@H](N)C[C@@H]1O	51H	adenylyl-2"-tobramycin
CCCc1ccc(Cc2sc(N)nc2C(O)=O)cc1	51I	2-azanyl-5-[(4-propylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
CC#CCN[S](=O)(=O)c1cc(ccc1C(O)=O)[S](N)(=O)=O	51J	2-(but-2-yn-1-ylsulfamoyl)-4-sulfamoylbenzoic acid
FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCc3ocnn3)n2	51K	2-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1h-1,2,4-triazol-1-yl}ethyl)-1,3,4-oxadiazole
Cc1cc(C)c(C)c(c1C)[S](=O)(=O)Nc2ccc(N3CC[C@@H](C3)C(O)=O)c4ccccc24	51M	(3s)-1-(4-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}naphthalen-1-yl)pyrrolidine-3-carboxylic acid
O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)O[P](O)(O)=O	51N	5-o-[(r)-hydroxy(phosphonooxy)phosphoryl]-1-o-phosphono-alpha-d-ribofuranose
CN1C(=O)N(C)c2c(n(C)c([Au+]c3n(C)c4C(=O)N(C)C(=O)N(C)c4[n+]3C)[n+]2C)C1=O	51O	au(caffein-2-ylidene)2
COc1ccccc1\C(C)=C/c2coc3nc(N)nc(N)c23	51P	5-[(1z)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
C[C@H](SC1=NN=C(O)NC1=O)C(O)=O	51Q	(2s)-2-[(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)sulfanyl]propanoic acid
Nc1cccc(c1)C(F)(F)F	51R	3-(trifluoromethyl)aniline
Cc1ccc(N)c(C)c1	51S	2,4-dimethylaniline
N[C@@H](Cc1c(F)cc(O)c(F)c1F)C(O)=O	51T	2,3,6-trifluoro-l-tyrosine
Cc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3)c1	51U	d-phenylalanyl-n-(3-methylbenzyl)-l-prolinamide
Cc1ccccc1N	51V	2-methylaniline
NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I	51W	n-[3-({4-[(3-aminopropyl)amino]-5-iodopyrimidin-2-yl}amino)phenyl]pyrrolidine-1-carboxamide
OC(=O)CN1C(=O)c2ccccc2C1=O	51X	(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)acetic acid
Cc1c(Cl)c(ccc1N[C@@H]2CCC[C@@]2(C)O)C#N	51Y	2-chloro-4-{[(1r,2r)-2-hydroxy-2-methylcyclopentyl]amino}-3-methylbenzonitrile
Nc1ccc(cc1)C(=O)c2ccc(cc2)c3ccc(cc3)[S](N)(=O)=O	520	4'-(4-aminobenzoyl)biphenyl-4-sulfonamide
Clc1c(scc1N2CC(=O)N[S]2(=O)=O)c3ccccc3	521	5-(4-chloro-5-phenyl-3-thienyl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide
C[C@H](OO)C1=C(C)C2=NC1=Cc3n4[Fe][N@@]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C	522	peroxidized heme
CC1=C(N)NC(=O)[N+](=C1)[C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O2	523	2'-deoxy-5-methylcytidine 5'-(tetrahydrogen triphosphate)
CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)[C@H]2CC[C@@H](CC2)c3cccc4ncnn34	524	(2s,3s)-3-amino-4-[(3s)-3-fluoropyrrolidin-1-yl]-n,n-dimethyl-4-oxo-2-(trans-4-[1,2,4]triazolo[1,5-a]pyridin-5-ylcycloh exyl)butanamide
CC(C)(C)[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CCOC3)[S](=O)(=O)c4ccc(F)cc4C1	525	(3s)-tetrahydrofuran-3-yl {(2s,3r)-4-[(4r)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3h)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
CC(C)(C)[C@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CCOC3)[S](=O)(=O)c4ccc(F)cc4C1	526	(3s)-tetrahydrofuran-3-yl {(2s,3r)-4-[(4s)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3h)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(NC3CCN(CC3)[S](=O)(=O)Cc4ccccc4)c2	527	5-(3-{[1-(benzylsulfonyl)piperidin-4-yl]amino}phenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
CC(C)[C@H](N[S](=O)(=O)CCCc1ccccc1)[P@@](O)(=O)C[C@H](C(O)=O)c2cccc(CN)c2	528	(2s)-2-[3-(aminomethyl)phenyl]-3-{(r)-hydroxy[(1r)-2-methyl-1-{[(3-phenylpropyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid
C[C@H](C(=O)N=C1C=C(N=N1)C2CC2)c3ccc(cc3)N4CCNC4=O	529	(2s)-n-[(3z)-5-cyclopropyl-3h-pyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide
N[C@]1(CN[C@H](C1)C(O)=O)C(O)=O	52A	(2r,4r)-4-aminopyrrolidine-2,4-dicarboxylic acid
OC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F	52B	(2s)-6,8-dichloro-2-(trifluoromethyl)-2h-chromene-3-carboxylic acid
Clc1ccccc1c2[nH]nnn2	52C	5-(2-chlorophenyl)-1h-tetrazole
O=C(c1ccncc1)c2ccc(OCCN3CCCC3)cc2	52D	pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CN([C@H](COC(=O)Nc1cc2ccccc2cn1)C[C@@H](O)CO)C(=O)NCc3cccc(F)c3Cl	52E	4-{[(2-chloro-3-fluorobenzyl)carbamoyl](methyl)amino}-3,4-dideoxy-5-o-(isoquinolin-3-ylcarbamoyl)-d-erythro-pentitol
OC(=O)CCC1=Nc2ccccc2NC1=O	52F	3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
C[C@@H]1O[C@@H](O[C@H]([C@H](NC(=O)c2nc(nc(N)c2C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)C(=O)N[C@H](CCO)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCC3=N[C@H](CS3)c4scc(n4)C(=O)NCCC(N)=N)C(C)(C)O)c5c[nH]cn5)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]6O)[C@@H](O)[C@@H]1O	52G	zorbamycin
CC(C)(C)[C@@H](O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	52H	5'-o-{[(2r)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}adenosine
COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc4ccccc4[C@H]3CC(C)C)c1OC	52I	(2e)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1r)-1-(2-methylpropyl)phthalazin-2(1h)-yl]prop-2-en-1-one
COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N3N=Cc4ccccc4[C@@H]3CC(C)C)c1OC	52J	(2e)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1s)-1-(2-methylpropyl)phthalazin-2(1h)-yl]prop-2-en-1-one
C[C@]1(COCC(=N1)N)c2cccc(NC(=O)c3ccc(Cl)cn3)c2	52K	n-{3-[(3r)-5-amino-3-methyl-3,6-dihydro-2h-1,4-oxazin-3-yl]phenyl}-5-chloropyridine-2-carboxamide
O/N=C(C[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)/C(O)=O	52L	dahp oxime
OC(=O)c1cc(NC(S)=O)ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24	52M	2-(6-hydroxy-3-oxo-3h-xanthen-9-yl)-5-[(sulfanylcarbonyl)amino]benzoic acid
CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC	52N	1,2-dioctanoyl phosphatidyl epi-inositol (3,4)-bisphosphate
CC(C)(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	52O	pivalyl-coenzyme a
Fc1ccc(SC2=NN3C=NC(=O)C(=C3C=C2)c4c(Cl)cccc4Cl)c(F)c1	52P	5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6h-pyrimido[1,6-b]pyridazin-6-one
N[C@]1(C[C@@H](Sc2n[nH]cn2)[C@H]3[C@@H]([C@@H]13)C(O)=O)C(O)=O	52Q	(1r,2s,4r,5r,6r)-2-amino-4-(1h-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
Cn1ccc(n1)N(C)c2cnc(NCc3c(F)ccc4OCCc34)n5cnnc25	52R	n5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-n8-methyl-n8-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
COc1ccc(Cn2nnc3[C@@H](CC[C@@](C)(O)c23)OC(=O)NC(C)C)cc1	52T	(4r,7r)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1h-benzotriazol-4-yl propan-2-ylcarbamate
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CCO[C@H]4OCC[C@@H]34	52U	(3as,4s,7ar)-hexahydro-4h-furo[2,3-b]pyran-4-yl [(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
COc1cc(cc(c1)c2c(C)cccc2C)[C@H](C)C#Cc3c(C)nc(N)nc3N	52V	5-[(3s)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CCO[C@H]4OC[C@H](O)[C@@H]34	52W	(3r,3as,4s,7as)-3-hydroxyhexahydro-4h-furo[2,3-b]pyran-4-yl [(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
COC(=O)Nc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1	52X	methyl {3-[2-(acetylamino)ethyl]-2-iodo-1h-indol-5-yl}carbamate
COC(=O)/C(C#N)=C/1SCC(=O)N/1c2ccc(cc2F)c3ccc(OC)cc3	52Y	methyl (2z)-cyano[3-(3-fluoro-4'-methoxybiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
COc1ccc(C[C@H](NC(=O)O[C@H]2CCO[C@H]3OC[C@H](O)[C@@H]23)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)cc1	52Z	(3r,3as,4s,7as)-3-hydroxyhexahydro-4h-furo[2,3-b]pyran-4-yl [(2s,3r)-3-hydroxy-1-(4-methoxyphenyl)-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate
Fc1ccc(Oc2ncc3c([nH]nc3NC4CCOCC4)n2)c(F)c1	530	6-(2,4-difluorophenoxy)-n-(tetrahydro-2h-pyran-4-yl)-1h-pyrazolo[3,4-d]pyrimidin-3-amine
CC(=O)[C@H]1CCCN(C1)Cc2ccccc2	531	1-[(3s)-1-benzylpiperidin-3-yl]ethanone
CN1C(=N[C@](C1=O)(c2cscc2)c3cccc(c3)c4cccnc4)N	532	(5s)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thiophen-3-yl)-3,5-dihydro-4h-imidazol-4-one
C[C@H](Cn1ncnn1)Nc2ncc3C=C(Oc4ccc(F)cc4F)C(=O)N(C)c3n2	533	6-(2,4-difluorophenoxy)-8-methyl-2-{[(1r)-1-methyl-2-(2h-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8h)-one
CC(C)c1ccc(cc1)c2nccnc2N3CCN(CC3)[S](=O)(=O)c4cccc(c4)c5cnc(N)nc5	534	5-{3-[(4-{3-[4-(1-methylethyl)phenyl]pyrazin-2-yl}piperazin-1-yl)sulfonyl]phenyl}pyrimidin-2-amine
CCOC(=O)c1sc2nccn2c1C	535	ethyl 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxylate
NC(=O)C1=CN(CCC1)Cc2ccccc2	536	1-benzyl-1,4,5,6-tetrahydropyridine-3-carboxamide
O=C1c2ccccc2c3n[nH]c4cccc1c34	537	2,6-dihydroanthra/1,9-cd/pyrazol-6-one
CC[C@H](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccccc5	538	4'-[(2,3-dimethyl-5-{[(1s)-1-phenylpropyl]carbamoyl}-1h-indol-1-yl)methyl]biphenyl-2-carboxylic acid
Clc1cc2c(NC3CCCC3)nnc(c4ccncc4)c2cc1Cl	539	6,7-dichloro-n-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine
CCOC(=O)[C@H](SC1=NC2=C(NNN2c3ccccc13)C(=O)OCC)C(C)=O	53A	ethyl 5-{[(1r)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl}-1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate
OC(=O)c1cccc(O)n1	53B	6-hydroxypyridine-2-carboxylic acid
CC(=O)c1cccc(O)c1	53C	1-(3-hydroxyphenyl)ethanone
CCN1CCN(CC1)c2cc3N(C=C(C(=O)NCCCN(C)C)C(=O)c3cc2F)C4CC4	53D	1-cyclopropyl-n-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide
OC(=O)c1cccc2OCCOc12	53E	2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
COc1ccc(C[C@H](NC(=O)O[C@H]2CCO[C@H]3OC[C@H](O)[C@@H]23)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(N)cc4)cc1	53F	(3r,3as,4s,7as)-3-hydroxyhexahydro-4h-furo[2,3-b]pyran-4-yl [(2s,3r)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]carbamate
CN(C)C(=O)c1ccc2nccnc2c1	53G	n,n-dimethylquinoxaline-6-carboxamide
CC(C)(C)[C@@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	53H	5'-o-[(3-methyl-d-valyl)sulfamoyl]adenosine
COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc4ccccc4[C@H]3C=C(C)C)c1OC	53I	(2e)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1r)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1h)-y l]prop-2-en-1-one
COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3C=C(C)C)c1OC	53J	(2e)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1s)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1h)-y l]prop-2-en-1-one
Cc1ccccc1Oc2ccc(Cn3cc(nn3)c4ccccc4)cc2O	53K	2-(2-methylphenoxy)-5-[(4-phenyl-1h-1,2,3-triazol-1-yl)methyl]phenol
C[C@@H]1CN2[C@H]([C@H](C)O1)[C@]3(Cc4cc(ccc24)[N](=O)=O)C(=O)NC(=O)N=C3O	53L	(2r,4s,4as,5s)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'h,6h-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'h)-dione
C[C@@H]1CN2[C@H]([C@H](C)O1)C3(Cc4cc(ccc24)[N+]([O-])=O)C(=NC(=O)N=C3O)O	53M	(2r,4s,4as)-4',6'-dihydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'h,6h-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidin]-2'-one
OC(=O)CCc1sc(cc1)c2cccc(c2)[N+]([O-])=O	53N	3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid
c1ccc(cc1)c2cccc(c2)n3ccnc3	53O	1-(biphenyl-3-yl)-1h-imidazole
C[C@H]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)cc14)nn(C)c3C#N	53P	(10r)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2h-8,4-(metheno)pyrazolo(4,3-h)(2,5,11)benzoxadiazacyclotetradecine-3-carbonitrile
CCN(CC)CCOc1ccc(cc1)\C(=C(Cl)/c2ccccc2)c3ccccc3	53Q	clomifene
COc1cc(cc(c1)c2ccccc2)[C@@H](C)C#Cc3c(C)nc(N)nc3N	53R	5-[(3r)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
COc1cc(cc(c1)c2ccc(C)cc2)[C@@H](C)C#Cc3c(C)nc(N)nc3N	53S	5-[(3r)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
COc1cc(cc(c1)c2cc(C)cc(C)c2)[C@@H](C)C#Cc3c(C)nc(N)nc3N	53T	5-[(3r)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccccc3	53U	d-phenylalanyl-n-benzyl-l-prolinamide
COc1cc(cc(c1)c2c(C)cccc2C)[C@@H](C)C#Cc3c(C)nc(N)nc3N	53V	5-[(3r)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
COc1ccc(CCc2nc3cc(ccc3n2CCN4CCOCC4)c5c(C)onc5C)cc1	53W	5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1h-benzimidazole
CCn1cc(c2cc(n(C)n2)C(O)=O)c3ccccc13	53X	3-(1-ethyl-1h-indol-3-yl)-1-methyl-1h-pyrazole-5-carboxylic acid
O=C1Nc2ccccc2n3cccc13	53Y	pyrrolo[1,2-a]quinoxalin-4(5h)-one
Nc1ccc(CNC(=O)NCC(=O)N2CCCC2)cc1	53Z	1-(4-aminobenzyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea
COc1cc(F)cc2n3c(nc(C)c3c(C)nc12)c4ccncc4C	540	8-fluoro-6-methoxy-3,4-dimethyl-1-(3-methylpyridin-4-yl)imidazo[1,5-a]quinoxaline
C[C@@H](N1CC[C@](C)(C1=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NO	541	(2r)-n-hydroxy-2-[(3s)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide
CNc1ncnc2n(cnc12)[C@@H]3O[C@H](/C=C/CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@@H](O)[C@H]3O	542	n-[(e)-3-[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-methylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
O|[Ca++](|O)(|O)(|O)(|O)(|O)|OCC	543	calcium ion, 6 waters plus ethanol coordinated
CC(/N[C@@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)C(O)=O)=C/C(=O)c4ccccc4	544	2-(1-methyl-3-oxo-3-phenyl-propylamino)-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid
CCCCOC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H]2[C@H](O)[C@](O)(CO)[C@@H](O)CN2O	545	[2-amino-3-(4-hydroxy-phenyl)-propionylamino]-(1,3,4,5-tetrahydroxy-4-hydroxymethyl-piperidin-2-yl)-acetic acid butyl ester
COc1ccc2nc(C)c3n(c2n1)c(nc3C)c4cnccc4C	546	2-methoxy-6,7-dimethyl-9-(4-methylpyridin-3-yl)imidazo[1,5-a]pyrido[3,2-e]pyrazine
C1CN(CCN1)CCNc2ccnc3oc(c4ccccc4)c(c5ccccc5)c23	547	2,3-diphenyl-n-(2-piperazin-1-ylethyl)furo[2,3-b]pyridin-4-amine
Cc1cnccc1c2nc(C)c3n2c4cc(cc(Cl)c4nc3C)C(F)(F)F	548	6-chloro-3,4-dimethyl-1-(3-methylpyridin-4-yl)-8-(trifluoromethyl)imidazo[1,5-a]quinoxaline
CC(C)n1cnc2cc(ccc12)C(O)=O	549	1-(propan-2-yl)-1h-benzimidazole-5-carboxylic acid
CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cc(cnc3N4[C@H]5CC[C@@H]4CN(C)C5)C6=NNC(=O)O6	54B	1-ethyl-3-[5-[2-[(1s,5r)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(2-oxidanylidene-3h-1,3,4-oxadiazol-5-yl)pyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]urea
CC(C)([C@@H]1CO1)n2cc([C@@H](O)[C@H](N)C(O)=O)c3ccccc23	54C	(betar)-beta-hydroxy-1-{2-[(2r)-oxiran-2-yl]propan-2-yl}-l-tryptophan
COC(=O)c1sccc1	54D	methyl thiophene-2-carboxylate
NCc1ccc(c(Cl)c1)c2ccccc2	54E	1-(2-chlorobiphenyl-4-yl)methanamine
Nc1cccc(Oc2ccccn2)c1	54F	3-(pyridin-2-yloxy)aniline
Cc1ccc(O)c(c1)C(O)=O	54G	2-hydroxy-5-methylbenzoic acid
CC(C)[C@@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	54H	5'-o-(d-valylsulfamoyl)adenosine
O\N=C\CC(O)=O	54I	(3e)-3-(hydroxyimino)propanoic acid
CCC[S](=O)(=O)Nc1ccc(F)c(n2cc(c3cncnc3)c4nc(ccc24)N(C)C5CCN(CC)CC5)c1F	54J	n-(3-{5-[(1-ethylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1h-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide
Cc1cnc(N)c2[nH]cnc12	54K	7-methyl-3h-imidazo[4,5-c]pyridin-4-amine
OC(=O)CCC#C	54L	pent-4-ynoic acid
COc1ccc(cc1)[C@]2(CCC(=N2)N)c3cccc(c3)c4cncnc4	54M	(5r)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4-dihydropyrrol-2-amine
CN(C)Cc1ccc(c(C)n1)c2cnc(NCc3c(F)ccc4OCCc34)c5C=NNC(=O)c25	54N	8-[6-[(dimethylamino)methyl]-2-methyl-pyridin-3-yl]-5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2h-pyrido[3,4-d]pyridazin-1-one
OCCC[S](O)(=O)=O	54O	3-hydroxypropane-1-sulfonic acid
OCCCNCc1ccc(c(Cl)c1)c2ccccc2	54P	3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propan-1-ol
C[C@@H]1CN2[C@H]([C@H](C)O1)C3(Cc4cc(ccc24)[N+]([O-])=O)C(=O)NC(=O)NC3=O	54Q	(2r,4s,4as)-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'h,6h-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'h,3'h)-trione
CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2	54R	n-(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)acetamide
OC(=O)c1cccc(NC(=O)CCNC(=O)CCNCc2ccc(c(Cl)c2)c3ccccc3)c1	54S	n-[(2-chlorobiphenyl-4-yl)methyl]-beta-alanyl-n-(3-carboxyphenyl)-beta-alaninamide
Nc1sc2cc(Cl)ccc2n1	54T	6-chloro-1,3-benzothiazol-2-amine
CC(=O)N1CCN(CC1)c2ccc(O)cc2	54U	1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
COC(=O)c1ccc(CN2CCN(C)CC2)cc1	54V	methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
CC(=O)NCCc1ccccc1	54W	n-(2-phenylethyl)acetamide
O=C1N=CNc2scc(c3sccc3)c12	54X	5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(1h)-one
CNC(=O)c1cnn(C)c1Cl	54Y	5-chloro-n,1-dimethyl-1h-pyrazole-4-carboxamide
NCc1ccc(OC(F)(F)F)c(Cl)c1	54Z	1-[3-chloro-4-(trifluoromethoxy)phenyl]methanamine
COC(=O)[C@]1(C[C@@H]1C(=O)NO)Cc2ccc(OCc3cc(C)nc4ccccc34)cc2	550	methyl (1r,2s)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquinolin-4-yl)methoxy]benzyl}cyclopropanecarboxylate
COC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2	551	methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-3-oxopropanoate
Fc1ccc(COC2=NC(=C3C=C[C@H](N3C2=O)C(=O)N4CCCC4)Cl)cc1	552	(6s)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6h)-one
Nc1nccc(n1)c2[nH]c3[C@@H](CCF)CNC(=O)c3c2	553	(7s)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4h-pyrrolo[3,2-c]pyridin-4-one
O[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O	554	(2~{s})-1-[(3~{s})-3-[[(3~{s})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]azetidine-2-carboxylic acid
O/N=C/c1ccc(c2ccc(O)cc2)c3ccccc13	555	4-(4-hydroxyphenyl)-1-naphthaldehyde oxime
C1Cn2c(C1)ncc2c3sccc3	556	3-(thiophen-2-yl)-6,7-dihydro-5h-pyrrolo[1,2-a]imidazole
CC(C)[S](=O)(=O)NC[C@@H](C)c1ccc(cc1)n2cc(CO)c(n2)C(F)(F)F	557	n-[(2s)-2-{4-[4-(hydroxymethyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl]phenyl}propyl]propane-2-sulfonamide
C[C@@H]1CN(c2ccc(Cl)cc2)c3cc(ccc3n4c(C)nnc14)c5ccc(N)nc5	558	5-[(4r)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4h-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine
C[C@H]1CN(c2ccc(Cl)cc2)c3cc(ccc3n4c(C)nnc14)c5ccc(N)nc5	559	5-[(4s)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4h-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(C)=O)[S](=O)(=O)c2ccc3ncsc3c2	55A	n~2~-acetyl-n-[(2s,3r)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2s)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-l-leucinamide
COc1cc(\C=C\CO)cc(OC)c1O	55B	4-[(1e)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol
C\C(=C/C(=O)Nc1ccccc1C(O)=O)c2ccc3ccccc3c2	55C	2-{[(2e)-3-(naphthalen-2-yl)but-2-enoyl]amino}benzoic acid
CCCC(=O)Nc1sccc1C(N)=O	55D	2-(butanoylamino)thiophene-3-carboxamide
Cc1cc(ccc1O)C2=NC(=O)N=C(C2)c3ccccc3	55E	4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5h)-one
CC(=O)Nc1[nH]c(c2ccc3nccnc3c2)c(n1)c4ccc(F)c(C)n4	55F	n-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1h-imidazol-2-yl]acetamide
O=C1Nc2n[nH]c(c3sc(nc3)c4cccnc4)c2C(=C1)c5ccccc5	55G	4-phenyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6h-pyrazolo[3,4-b]pyridin-6-one
O=C1Nc2n[nH]c(c3sc(nc3)c4cccnc4)c2C=C1	55H	3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6h-pyrazolo[3,4-b]pyridin-6-one
N[C@@H](Cc1ccc(cc1)C(F)(F)F)C(O)=O	55I	4-(trifluoromethyl)-l-phenylalanine
Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5[nH]c(cn5)C(F)(F)F)ccc13	55J	1-methyl-5-({2-[5-(trifluoromethyl)-1h-imidazol-2-yl]pyridin-4-yl}oxy)-n-[4-(trifluoromethyl)phenyl]-1h-benzimidazol-2-amine
CCN1C(=O)c2cccc3c2c1ccc3[S](=O)(=O)NCC4(CCCC4)C(O)=O	55K	1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}methyl)cyclopentanecarboxylic acid
NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CC(O)=O)Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3	55L	(r)-4-(((s)-1-(((s)-1-amino-4-carboxy-1-oxobutan-2-yl)amino)-4-carboxy-1-oxobutan-2-yl)amino)-3-((3-(3'-chloro-[1,1'-biphenyl]-4-yl)isoxazol-5-yl)methyl)-4-oxobutanoate
COc1ccc(cc1OC)c2cc3ncsc3c(O[C@H](C)[C@H]4CNC(=O)C4)n2	55M	(4r)-4-[(1r)-1-{[6-(3,4-dimethoxyphenyl)[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy}ethyl]pyrrolidin-2-one
CN[C@H](C[C@@H](OC(C)=O)C(O)=O)C(C)C	55N	(2r,4r)-2-(acetyloxy)-5-methyl-4-(methylamino)hexanoic acid
C[C@H](C[C@@H](N)Cc1ccccc1)C(O)=O	55P	(2r,4r)-4-amino-2-methyl-5-phenylpentanoic acid
CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c2scc(n2)C(=O)N[C@H](C[C@@H](C)C(O)=O)Cc3ccccc3)C(C)C	55Q	(2r,4r)-4-{[(2-{(1r,3r)-1-(acetyloxy)-4-methyl-3-[methyl(n-{[(2s)-1-methylpiperidin-2-yl]carbonyl}-d-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-methyl-5-phenylpentanoic acid
OC(=O)c1ccccc1NN=C2C=CC(=O)C=C2	55R	2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]benzoic acid
CC[S](=O)(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1	55S	6-(cyclohexylmethoxy)-n-[4-(ethylsulfonyl)phenyl]-9h-purin-2-amine
CC(=O)Nc1cccc(c1)[C@@H](O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N)[P](O)(O)=O	55T	5'-o-[(r)-[(s)-[3-(acetylamino)phenyl](phosphono)methoxy](hydroxy)phosphoryl]cytidine
CN(C)c1ccc(cc1)c2cc3ncccc3c(NCCCN)n2	55U	n-{7-[4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl}propane-1,3-diamine
COc1cc(cc(OC)c1OC)C(C)(C)C#Cc2c(C)nc(N)nc2N	55V	6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine
CO[P@@](=O)(Nc1nn(cc1C(O)=O)c2ccc(cc2)c3cc4nc(C)cc(N)n4n3)c5ccc(C)cc5C	55W	1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-{[(r)-(2,4-dimethylphenyl)(methoxy)phosphoryl]amino}-1h-pyrazole-4-carboxylic acid
C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@H]4CC[C@H]5[C@@H]6CCC7=CC(=O)CC[C@]7(C)[C@H]6CC[C@]45C	55X	s-{1-[5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,7-dihydroxy-6,6-dimethyl-3-oxido-8,12-dioxo-2,4-dioxa-9,13-diaza-3lambda~5~-phosphapentadecan-15-yl} (2s,6r)-6-[(8s,9s,10r,13r,14s,17r)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta [a]phenanthren-17-yl]-2-methylheptanethioate (non-preferred name)
C[C@@H](Oc1cc(cc2nscc12)c3cnn(C)c3)[C@H]4CNC(=O)O4	55Y	(5r)-5-[(1r)-1-{[6-(1-methyl-1h-pyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy}ethyl]-1,3-oxazolidin-2-one
CSc1nc2sc(C(=O)NC(C)(C)C)c(N)c2c(n1)c3cccc(NC(=O)CN4CCOCC4)c3	55Z	5-azanyl-n-tert-butyl-2-methylsulfanyl-4-[3-(2-morpholin-4-ylethanoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc3OCOc3c(c2)c4ccc(CN)cc4	560	5-[(3r)-3-{7-[4-(aminomethyl)phenyl]-2h-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
OC(=O)c1cc2c(occ2[C@@H]3CN(CCCC(=O)Nc4cccc5ccccc45)NN3)cc1O	561	6-hydroxy-3-{(4r)-1-[4-(1-naphthylamino)-4-oxobutyl]-1,2,3-triazolidin-4-yl}-1-benzofuran-5-carboxylic acid
N[C@@H](CCCNC(=N)NCCOCCOCCN=[N+]=N)C(O)=O	562	n~5~-[n-(2-{2-[2-(triaza-1,2-dien-2-ium-1-yl)ethoxy]ethoxy}ethyl)carbamimidoyl]-l-ornithine
CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Oc4ccc(NC(=O)C=C)cc4)n2	563	n-[4-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1h-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)c3ccc4cc(ccc4c3)C(O)=O	564	6-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphtalene-2-carbonyl)-naphtalene-2-carboxylic acid
C[C@H]1N(CCCNC1=O)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F	565	(3r)-4-[(3r)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one
O=C1C[C@@H](CN1C2CCCCC2)C(=O)Nc3ccccc3	566	(3s)-1-cyclohexyl-5-oxo-n-phenylpyrrolidine-3-carboxamide
NC(=O)CC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)CC(O)=O)C(=O)NCc3ccc(cc3)C(N)=N	567	2-[[(2r)-1-[[(2s)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxo-pentan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxo-propan-2-yl]sulfamoyl]ethanoic acid
OC[C@@H]1C[C@@H](CO1)NC(=O)[C@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](OCc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45	568	n,n-[2,5-o-dibenzyl-glucaryl]-di-[1-amino-indan-2-ol]
CN1C(=N[C@](C1=O)(c2ccc(OC(F)(F)F)cc2)c3ccc(F)c(c3)c4cncnc4)N	569	(5r)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4h-imidazol-4-one
N[C@@H](Cc1cncn1CCCCCCCCc2ccccc2)C(O)=O	56A	3-(8-phenyloctyl)-l-histidine
NC1=Nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O	56B	2-amino-5-({[(1s,4s,5r)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-(5-o-phosphono-beta-d-ribofuranosyl)-3,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-one
N[C@@H](CCCNC(=N)NCCOCCOCCOCCN=[N+]=N)C(O)=O	56C	n~5~-{n-[2-(2-{2-[2-(triaza-1,2-dien-2-ium-1-yl)ethoxy]ethoxy}ethoxy)ethyl]carbamimidoyl}-l-ornithine
C[C@H](c1ccccc1)C(=O)C(O)=O	56D	(3r)-2-oxo-3-phenylbutanoic acid
CCOC(=O)CNC(=O)c1csc(C)c1	56E	ethyl n-[(5-methylthiophen-3-yl)carbonyl]glycinate
CN[S](=O)(=O)Cc1ccc(Cl)cc1	56F	1-(4-chlorophenyl)-n-methylmethanesulfonamide
CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Oc4cccc(NC(=O)C=C)c4)n2	56G	n-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1h-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
CC(C)(C)c1oc(CSc2sc(NC(=O)C3CCNCC3)nc2)nc1	56H	n-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[C@H]1N[S](O)(=O)=O	56I	[(1r,2r,3r,4r,5s)-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]sulfamic acid
OC(=O)CCC1c2ccccc2c3ccccc13	56J	3-(9h-fluoren-9-yl)propanal
Cc1scc(n1)c2cccc(N)c2	56K	3-(2-methyl-1,3-thiazol-4-yl)aniline
CC(C)C1C(=O)NC(=S)NC1=O	56L	5-(propan-2-yl)-2-thioxodihydropyrimidine-4,6(1h,5h)-dione
CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1	56M	4-acetyl-n-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3,5-dimethyl-1h-pyrrole-2-carboxamide
OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	56N	phenyl beta-d-galactopyranoside
NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CC(=O)NO)Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3	56O	n-[(2r)-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}-4-(hydroxyamino)-4-oxobutanoyl]-l-alpha-glutamyl-l-alpha-glutamine
C[C@@H](N(CCCCCCN)[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO	56P	n~2~-(6-aminohexyl)-n~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-n-hydroxy-d-alaninamide
C[C@@H](N(C)[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO	56Q	n~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-n-hydroxy-n~2~-methyl-d-alaninamide
C[C@@H](N(Cc1cccc(CN)c1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO	56R	n~2~-[3-(aminomethyl)benzyl]-n~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-n-hydroxy-d-alaninamide
CCCCCCCCCCCC(=O)OC(C)C	56S	propan-2-yl dodecanoate
NCCc1occc1	56T	2-(furan-2-yl)ethanamine
FC(F)c1[nH]c2ccccc2n1	56U	2-(difluoromethyl)-1h-benzimidazole
O[C@@H]1CSc2nc3ccccc3n12	56V	(3r)-2,3-dihydro[1,3]thiazolo[3,2-a]benzimidazol-3-ol
CC(=O)N[C@H](CC[P](O)(=O)C[C@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O	56W	(2r,6r)-2-{[(r)-[(3r)-3-(acetylamino)-3-carboxypropyl](hydroxy)phosphoryl]methyl}-6-aminoheptanedioic acid
CC(C)OC(=O)CSC1=C(N2[C@H]([C@H]1C)[C@@H]([C@@H](C)O)C2=O)C(O)=O	56X	(4r,5s,6s)-6-((r)-1-hydroxyethyl)-3-((2-isopropoxy-2-oxoethyl)thio)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CCc1c([nH]c(C)c1C(C)=O)C(=O)N(C)Cc2cccc(c2)C(N)=O	56Y	4-acetyl-n-(3-carbamoylbenzyl)-3-ethyl-n,5-dimethyl-1h-pyrrole-2-carboxamide
COc1ccc(cc1)C(=O)c2sc(Nc3ccc(cc3)[S](N)(=O)=O)nc2N	56Z	4-{[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
Cc1oc(nc1CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c4ccccc4)C(O)=O)cc2)c5ccccc5	570	2-(2-benzoyl-phenylamino)-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid
CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3n[nH]c4C[N+](=Cc34)C(=O)[C@H](O)c5ccccc5	571	5-[(2r)-2-hydroxy-2-phenylacetyl]-3-({[4-(4-methylpiperazin-1-yl)phenyl]carbonyl}amino)-1,6-dihydropyrrolo[3,4-c]pyrazol-5-ium 
CN(C)[S](=O)(=O)N1CCN(CC1)c2ccnc(CO)n2	572	4-[2-(hydroxymethyl)pyrimidin-4-yl]-n,n-dimethylpiperazine-1-sulfonamide
C[C@H](O)CONC(=O)c1oc2c(F)cncc2c1Nc3ccc(I)cc3F	573	7-fluoro-3-[(2-fluoro-4-iodophenyl)amino]-n-{[(2s)-2-hydroxypropyl]oxy}furo[3,2-c]pyridine-2-carboxamide
NC[C@@H](O)c1ccccc1B2O[C@@H]3[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]3O2)n4cnc5c(N)ncnc45	574	[(3as,4r,6r,6ar)-2-{2-[(1s)-2-amino-1-hydroxyethyl]phenyl}-6-(6-amino-9h-purin-9-yl)tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]methyl dihydrogen phosphite
Brc1ccc2C(=O)NC(=O)C(=C/Nc3ccc(CN4CCCC4)cc3)\c2c1	575	(4z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2h,4h)-dione
O[C@@H](CCc1ccc2c(Cc3ccccc23)c1)CC(O)=O	576	(3s)-5-(9h-fluoren-2-yl)-3-hydroxypentanoic acid
C[S@](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4	577	4-[5-(4-fluoro-phenyl)-2-[4-methanesulfinyl-phenyl]-3h-imidazol-4-yl]-pyridine
CC(C)[C@H](NC(=O)OCc1ccccc1)[P@@](O)(=O)O[C@H](C(O)=O)c2cccc(CN)c2	578	(5r,6s,8s)-8-[3-(aminomethyl)phenyl]-6-hydroxy-5-isopropyl-3-oxo-1-phenyl-2,7-dioxa-4-aza-6-phosphanonan-9-oic acid 6-oxide
CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2ccc(F)c(c2)[S](=O)(=O)N3CCOCC3	579	4-acetyl-3-ethyl-n-[4-fluoro-3-(morpholin-4-ylsulfonyl)phenyl]-5-methyl-1h-pyrrole-2-carboxamide
CCCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cccc(c2)[S](=O)(=O)N3CCCCCC3	57C	4-acetyl-n-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1h-pyrrole-2-carboxamide
Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3	57D	chrysin
CCc1c([nH]c(C)c1C(C)=O)C(=O)n2ccc3ccc(cc23)[S](=O)(=O)NC	57E	1-[(4-acetyl-3-ethyl-5-methyl-1h-pyrrol-2-yl)carbonyl]-n-methyl-1h-indole-6-sulfonamide
CCN(CC)[S](=O)(=O)c1cc(NC(=O)c2[nH]c(C)c(C(C)=O)c2CC)c(O)cc1C	57F	4-acetyl-n-[5-(diethylsulfamoyl)-2-hydroxy-4-methylphenyl]-3-ethyl-5-methyl-1h-pyrrole-2-carboxamide
CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(=O)CO)c2CC)c1	57G	n-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-4-(hydroxyacetyl)-5-methyl-1h-pyrrole-2-carboxamide
O[P](O)(=O)CC=C	57H	prop-2-en-1-ylphosphonic acid
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c3ccccc3[N+]([O-])=O	57I	methyl 3-o-(4-methylbenzoyl)-2-o-(2-nitrobenzoyl)-beta-d-talopyranoside
Cc1cc2OC3(CCN(CC3)C(=O)c4cc(C)c5[nH]ncc5c4)CC(=O)c2cc1C	57J	6,7-dimethyl-1'-[(7-methyl-1h-indazol-5-yl)carbonyl]spiro[chromene-2,4'-piperidin]-4(3h)-one
Cc1cc(cc2cn[nH]c12)C(=O)N3CCC4(CC3)CN(C4)C(=O)OC(C)(C)C	57K	tert-butyl 7-[(7-methyl-1h-indazol-5-yl)carbonyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
C[C@@H]1N(CCC12CCN(CC2)C(=O)c3cc(C)c4[nH]ncc4c3)C(=O)OCC(C)(C)C	57L	2,2-dimethylpropyl (1s)-1-methyl-8-[(7-methyl-1h-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)[C@@H]1CCN=C(N)N1)C(=O)NCCCN[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)C(O)=O	57M	muraymycin d2
O=C(Nc1sccn1)[C@H](N2Cc3ccccc3C2=O)c4ccccc4	57N	(2r)-2-(1-oxo-1,3-dihydro-2h-isoindol-2-yl)-2-phenyl-n-(1,3-thiazol-2-yl)acetamide
Cc1c(O)nc(CC(O)=O)c(C)c1O	57O	(4,6-dihydroxy-3,5-dimethylpyridin-2-yl)acetic acid
OC(=O)CCn1c2ccc(cc2c(c3ccccc3)c1c4ccccc4)C5CC5	57P	3-(5-cyclopropyl-2,3-diphenyl-1h-indol-1-yl)propanoic acid
OC(=O)CCn1c2ccccc2cc1c3ccccc3	57Q	3-(2-phenyl-1h-indol-1-yl)propanoic acid
COc1ccc(Cn2nnc3[C@H](CC[C@@](C)(O)c23)OC(=O)NC(C)C)cc1	57R	(4s,7r)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1h-benzotriazol-4-yl propan-2-ylcarbamate
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)CO	57S	4-o-[2-acetamido-2-deoxy-beta-d-glucopyranosyl]-5-o-phosphono-d-ribitol
OC(=O)\C(SS\C(=C/c1ccc(I)cc1)C(O)=O)=C/c2ccc(I)cc2	57T	(2e,2'z)-2,2'-disulfanediylbis[3-(4-iodophenyl)prop-2-enoic acid]
CCNC(=O)Nc1sc(c(CO)n1)c2[nH]ccc2	57U	1-ethyl-3-[4-(hydroxymethyl)-5-(1h-pyrrol-2-yl)-1,3-thiazol-2-yl]urea
CCNC(=O)Nc1sc(c2[nH]ccc2)c(/C=C/c3cccnc3)n1	57V	1-ethyl-3-{4-[(e)-2-(pyridin-3-yl)ethenyl]-5-(1h-pyrrol-2-yl)-1,3-thiazol-2-yl}urea
CCNC(=O)Nc1cn(c2ccccn2)c3cc(cnc13)c4cccnc4	57W	1-ethyl-3-[1-(pyridin-2-yl)-6-(pyridin-3-yl)-1h-pyrrolo[3,2-b]pyridin-3-yl]urea
CCCN1C(=O)C=Cc2c1[nH]nc2c3sc(nc3)c4cccnc4	57X	7-propyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-1,7-dihydro-6h-pyrazolo[3,4-b]pyridin-6-one
CCCc1c(O)ccc2c([nH]nc12)c3sc(nc3)c4cnc(C(O)=O)c(O)c4	57Y	3-hydroxy-5-[5-(6-hydroxy-7-propyl-2h-indazol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxylic acid
Cc1cc(C)c2NC(=O)C(=Cc2c1)CN(CCO)C(=S)Nc3ccc(O)cc3	57Z	1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-hydroxyphenyl)thiourea
Cc1cccc(n1)c2nn3CCCc3c2c4ccc(F)cc4	580	3-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4h-pyrrolo[1,2-b]pyrazole
CC(=O)Nc1cccc(c1)C2=NC(=C(O)C(=O)N2)C(O)=O	581	2-[3-(acetylamino)phenyl]-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
CCN1C(=O)c2c(C)n[nH]c2c3ccccc13	582	5-ethyl-3-methyl-1,5-dihydro-4h-pyrazolo[4,3-c]quinolin-4-one
Oc1ccc(cc1)c2c[nH]nc2c3ccc(O)cc3	583	4,4'-(1h-pyrazole-3,4-diyl)diphenol
CC(C)CCN1[C@H](C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12	584	(7r)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5h)-one
COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC	585	6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2h-pyrido[3,2-b][1,4]oxazin-3(4h)-one
CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc4ccccc4	586	n-[4-(1-benzylcarbamoyl-2-methyl-propylcarbamoyl)-1-(3,5-difluoro-phenoxymethyl)-2-hydroxy-4-methoxy-butyl]-5-(methanes ulfonyl-methyl-amino)-n'-(1-phenylethyl)-isophthalamide
CC[C@@H]1/C=C(C)/[C@@H](O)[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)\C(C)=C\[C@@H]4CC[C@@H](Oc5ccc6n(C)ccc6c5)[C@@H](C4)OC	587	c32-o-(1-methyl-indol-5-yl) 18-hydroxy-ascomycin
CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(\C=C\C(N)=O)c1)N[S](C)(=O)=O	588	2-{[2-(2-carbamoyl-vinyl)-4-(2-methanesulfonylamino-2-pentylcarbamoyl-ethyl)-phenyl]-oxalyl-amino}-benzoic acid
O=C1N(N=C(N1c2ccc3ccccc3c2)c4ccnc(NC5CCCCC5)c4)C6CCOCC6	589	5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2-(tetrahydro-2h-pyran-4-yl)-2,4-dihydro-3h-1,2,4-triazol-3-one
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCC\C=C\CCCCCCCC	58A	5'-o-[(r)-{[(s)-{(2r)-2,3-bis[(9e)-octadec-9-enoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
C[C@H](N)C(=O)N[C@H](CCC(O)=O)C(N)=O	58B	l-alanyl-d-alpha-glutamine
O[C@H]1CC[C@H](CC1)Oc2cccc3cnc(Nc4ccc5[nH]cnc5c4)nc23	58C	cis-4-{[2-(1h-benzimidazol-5-ylamino)quinazolin-8-yl]oxy}cyclohexanol
COc1ccc(C[C@@H]2N(C)C(=O)c3ccccc3NC2=O)cc1	58D	(3s)-3-(4-methoxybenzyl)-4-methyl-3,4-dihydro-1h-1,4-benzodiazepine-2,5-dione
C[C@H]1[C@@H]2CCc3c(nn(C)c3c4cccnc4)[C@@]2(C)CC(=C1O)C#N	58E	(5as,6s,9as)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl)-4,5,5a,6,9,9a-hexahydro-2h-benzo[g]indazole-8-carbonitrile
CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c6ccc(I)cc6	58F	p-iodo hoechst
NC(=O)c1ccc(N[C@@H]2CC[C@@H](C2)c3ccccc3)nc1	58G	6-{[(1r,3s)-3-phenylcyclopentyl]amino}pyridine-3-carboxamide
COC(=O)C1=C(CN2CC[C@@H](CC2)C(O)(C#C)C#C)NC(=N[C@H]1c3ccc(F)cc3Cl)c4ccccn4	58H	methyl (4r)-4-(2-chloro-4-fluorophenyl)-6-{[4-(3-hydroxypenta-1,4-diyn-3-yl)piperidin-1-yl]methyl}-2-(pyridin-2-yl)-1,4-dihydropyrimidine-5-carboxylate
[NH3+]CCCC[NH3+]	58I	4-azaniumylbutylazanium
COc1ccc(cc1)/C=C/2N(C)C(=O)c3ccccc3NC/2=O	58J	4-methoxydehydrocyclopeptin
CN1[C@@H](Cc2ccccc2)C(=O)Nc3ccccc3C1=O	58K	cyclopeptin
O=C1Nc2ccccc2C(=O)N[C@H]1Cc3ccccc3	58L	demethylated cyclopeptin
C[C@@H]1CC(=O)Nc2cccc(c3cnn(c3)C(C)(C)C)c2N1	58N	(4r)-6-(1-tert-butyl-1h-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-2h-1,5-benzodiazepin-2-one
COc1cc2[nH]c(cc2cc1CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)C#N	58O	6-methoxy-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1h-indole-2-carbonitrile
OC[C@@H](O)Cn1c(cc2cc(CN3CC[C@@H](CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N	58P	1-[(2s)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1 h-indole-2-carbonitrile
COc1cc2n(Cc3c[nH]nc3)c(cc2c(C)c1CN4CCC(CC4)Nc5ncnc6sc(CC(F)(F)F)cc56)C#N	58Q	6-methoxy-4-methyl-1-(1h-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1h-indole-2-carbonitrile
NC(=O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N	58R	2-{2-cyano-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1h-indol-1-yl}aceta mide
CNc1nc2OCCOCCOc3cccc(CN4C(=O)Nc1c4n2)c3	58T	13-(methylamino)-23,24,25-trioxa-17,18,19,21-tetrazatetracyclo-tricosa-1(3),2(10),4(11),12(14),13(18),16(19)-hexan-15-one
C[C@@H](CC(=O)C(O)=O)C(=O)CC=O	58U	(4s)-4-methyl-2,5,7-trioxoheptanoic acid
Clc1cc(Nc2nc(cn3c(cnc23)c4c[nH]nc4)C5CC5)ccc1C(=O)N6CCOCC6	58V	(2-chloro-4-{[6-cyclopropyl-3-(1h-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone
Oc1cc(O)c(NC(=O)C2(CCC2)c3ccccc3)cc1Cl	58W	n-(5-chloro-2,4-dihydroxyphenyl)-1-phenylcyclobutanecarboxamide
CC(C)=CCC\C(C)=C\C(O)=O	58X	(2e)-3,7-dimethylocta-2,6-dienoic acid
C[C@@H]1N[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2S1	58Y	(2r,3ar,5r,6r,7r,7ar)-5-(hydroxymethyl)-2-methylhexahydro-3ah-pyrano[3,2-d][1,3]thiazole-6,7-diol
OC(=O)C1CCN(CCOc2ccc3[nH]ccc3c2)CC1	58Z	1-[2-(1h-indol-5-yloxy)ethyl]piperidine-4-carboxylic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@@H]3N=[N+]=[N-]	590	9-[2-azido-2-deoxy-5-o-({5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-d-arabinofuranosyl]-9h-purin-6-amine
CCn1cc(cn1)[C@@]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cncnc4	591	(5s)-2-amino-5-(1-ethyl-1h-pyrazol-4-yl)-3-methyl-5-[3-(pyrimidin-5-yl)phenyl]-3,5-dihydro-4h-imidazol-4-one
COc1cccc(C(=O)NC2C[C@@H]3CC[C@H](C2)N3c4ccc(cn4)C(=O)NCc5ccccc5)c1C	592	n-benzyl-6-[(3-endo)-3-{[(3-methoxy-2-methylphenyl)carbonyl]amino}-8-azabicyclo[3.2.1]oct-8-yl]pyridine-3-carboxamide
CN1C(=N[C@](C1=O)(c2ccccc2)[C]34CC5[CH2][CH](C[CH]([CH2]5)C3)C4)N	593	(5s)-2-amino-3-methyl-5-phenyl-5-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4h-imidazol-4-one
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@@H]3F	594	9-[2-deoxy-2-fluoro-5-o-({5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-d-arabinofuranosyl]-9h-purin-6-amine
COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)N[C@@H](C)CCC[C@@H](C=O)N(CCC(C)C)[S](=O)(=O)c3ccc(N)cc3	595	n-[(1s,5s)-5-{[(4-aminophenyl)sulfonyl](3-methylbutyl)amino}-1-methyl-6-oxohexyl]-nalpha-(methoxycarbonyl)-beta-phenyl-l-phenylalaninamide
COc1ccc2C(=O)C(/Oc2c1CN3CCNCC3)=C/c4n[nH]c5ccccc45	596	(2z)-2-(1h-indazol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3(2h)-one
OC(=O)COc1c(sc2c1sc3cc(NC4CCN(CC4)[S](=O)(=O)Cc5ccccc5)ccc23)C(O)=O	598	6-{[1-(benzylsulfonyl)piperidin-4-yl]amino}-3-(carboxymethoxy)thieno[3,2-b][1]benzothiophene-2-carboxylic acid
OCC(=O)N1CCc2n(CCCN3CCOCC3)nc(c4ccc(Cl)c(c4)C#Cc5ccc(Cl)cc5)c2C1	599	2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol
CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(O)=O	59A	n-{[(2s,3s)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-l-isoleucine
O=C(N1CCOCC1)c2ccc(Nc3nc4ccccc4n5nnnc35)cc2	59B	morpholin-4-yl[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C(=C(NC(=O)C(=C/C=C/[C@H](OC)[C@H](OC(N)=O)C(=C/[C@@H](C)[C@H]1O)/C)\C)C2=O)C	59C	[(3r,5s,6r,7r,12e)-5,11-dimethoxy-3,7,9,15,19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate
C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c4[C@H](C)CN(Cc24)C(=O)c5[nH]ccc5)c1	59D	(7r)-1-(4-fluorobenzyl)-n-{3-[(1s)-1-hydroxyethyl]phenyl}-7-methyl-5-(1h-pyrrol-2-ylcarbonyl)-4,5,6,7-tetrahydro-1h-pyrazolo[4,3-c]pyridine-3-carboxamide
COC(=O)C[C@@H]1N=C(c2cccc3[nH]ccc23)c4cc(OC)ccc4n5c(C)nnc15	59E	methyl [(4s)-6-(1h-indol-4-yl)-8-methoxy-1-methyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](C=O)[C@@H]2N[C@H]([C@@H](C)CS2)C(O)=O)c3ccc(O)cc3)C(=O)C1=O	59F	(2r,4r,5r)-2-[(1r)-1-{[(2r)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid
CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c(scc4C(O)=O)c3)c5c(Cl)cccc5Cl	59G	6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1-benzothiophene-3-carboxylic acid
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](NC(=O)N2CCNC2=O)c3ccccc3)C=O	59H	(2r,4s)-5,5-dimethyl-2-[(1r)-2-oxo-1-{[(2r)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}ethyl]-1,3-thiazolidine-4-carboxylic acid
CC(C)OC(=O)CSC1=C(N[C@@H]([C@H]1C)[C@@H](C=O)C(C)O)C(O)=O	59I	(2r,3r)-3-methyl-4-(2-oxidanylidene-2-propan-2-yloxy-ethyl)sulfanyl-2-[(2r)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydro-1h-pyrrole-5-carboxylic acid
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]([C@H]2SC[C@H](C)C(=N2)C(O)=O)C(O)=O)c3ccc(O)cc3)C(=O)C1=O	59J	(2r,5r)-2-[(r)-carboxy{[(2r)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl]-5-methyl-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
Cc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34	59K	4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
Cc1cccc(C(O)=O)c1Nc2cc(ccc2C(O)=O)[N+]([O-])=O	59L	2-[(2-carboxy-5-nitrophenyl)amino]-3-methylbenzoic acid
FCc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34	59M	4-{4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CCNc1ncc2C=C(C(=O)N(C[C@H]3CC[C@H](N)CC3)c2n1)c4ccc(cc4Cl)c5cncc(C)n5	59N	8-[(trans-4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8h)-one
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c3ccc(Cl)cc3[N+]([O-])=O	59O	methyl 2-o-(4-chloro-2-nitrobenzoyl)-3-o-(4-methylbenzoyl)-beta-d-talopyranoside
FC(F)c1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34	59Q	4-{4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
Nc1cccc(C[C@@H]2CNC[C@@H]2OCCNCCc3cccc(F)c3)n1	59R	6-{[(3r,4r)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
COc1ccc(/C=C/C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C=O)cc1	59S	(2s)-2-[[(2s)-2-[[(e)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-n-[(2s)-1-oxidanylidene-3-[(3s)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]pentanamide
CNc1ncc2C=C(C(=O)N(C[C@H]3OC[C@H](N)CO3)c2n1)c4ccc(cc4Cl)c5cccc(C)n5	59T	8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8h)-one
CCN1C(=O)C(=Cc2cnc(NCCC3CCN(C)CC3)nc12)c4ccc(cc4Cl)c5cncc(C)n5	59U	6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8h)-one
FC(F)(F)Cc1sc2ncnc(N3CCN(CC3)c4sc(nn4)C(F)(F)F)c2c1	59V	6-(2,2,2-trifluoroethyl)-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}thieno[2,3-d]pyrimidine
Nc1cccc(C[C@H]2CNC[C@H]2OCCNCCc3cccc(F)c3)n1	59W	6-{[(3s,4s)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CCF)cc34	59X	4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2-fluoroethyl)thieno[2,3-d]pyrimidine
OC(=O)c1ccc2cccc(c3cccc4ccccc34)c2n1	59Y	8-(naphthalen-1-yl)quinoline-2-carboxylic acid
OC(=O)Cn1c(cc2ccc3ccccc3c12)C(=O)NC[P](O)(O)=O	59Z	{2-[(phosphonomethyl)carbamoyl]-1h-benzo[g]indol-1-yl}acetic acid
CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CC(F)F)cc34	5A0	6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(cc34)C(F)(F)C(F)(F)F	5A1	4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(pentafluoroethyl)thieno[2,3-d]pyrimidine
O[P](O)(=O)C[P](O)(=O)O[C@@H]1[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H](O[P](O)(=O)C[P](O)(O)=O)[C@H]1O[P](O)(O)=O	5A2	3,5-di-methylenebisphosphonate inositol tetrakisphosphate
O[P](O)(=O)C[P](O)(=O)O[C@@H]1[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O	5A3	methylenebisphosphonate inositol pentakisphosphate
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c3ccc(F)cc3[N+]([O-])=O	5A4	methyl 2-o-(4-fluoro-2-nitrobenzoyl)-3-o-(4-methylbenzoyl)-beta-d-talopyranoside
CC(C)c1ccc(Cc2sc(N)nc2C(O)=O)cc1	5A5	2-azanyl-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
NCCCCCc1oc(CC[C@H](N)C(O)=O)nn1	5A6	(2s)-2-amino-4-[5-(5-aminopentyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CC(=O)Nc1cc2ccc(/C=C/[P](O)(O)=O)nc2c(c1)c3cccc4ccccc34	5A7	{(e)-2-[6-(acetylamino)-8-(naphthalen-1-yl)quinolin-2-yl]ethenyl}phosphonic acid
Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc4c[nH]c5ccccc45)nc12	5A8	5'-azido-5'-deoxy-8-[(2-{[2-(1h-indol-3-yl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine
Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc4cccc(Br)c4)nc12	5A9	5'-azido-8-[(2-{[2-(3-bromophenyl)ethyl]amino}-2-oxoethyl)sulfanyl]-5'-deoxyadenosine
CN(C)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](N)[C@H]3O	5AA	n6-dimethyl-3'-amino-adenosine-5'-monophosphate
C[C@](N)(CCCC[B-](O)(O)O)C(O)=O	5AB	[(5s)-5-amino-5-carboxyhexyl](trihydroxy)borate
NC(=O)c1nc[nH]c1N	5AC	5-amino-1h-imidazole-4-carboxamide
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	5AD	5'-deoxyadenosine
NC1=NC(=O)N(C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O	5AE	4-amino-1-(beta-d-ribofuranosyl)-1,3,5-triazin-2(1h)-one
CCC(CC)N[C@H](N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)[C@@H](N)NC(CC)CC	5AF	2,5-bis{[4-(3-pentyl)diaminomethyl]phenyl}furan
Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc4cccc(c4)C#C)nc12	5AG	5'-azido-5'-deoxy-8-[(2-{[2-(3-ethynylphenyl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine
COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)Cc4ccc(cc4)c5ccccn5)C(C)(C)C	5AH	methyl [(1s)-1-({2-[(3s)-3-benzyl-3-hydroxy-4-{[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]amino}-4-oxobutyl]-2-(4-pyridin-2-ylbenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate
OC[C@H]1O[C@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	5AI	alpha-d-glucopyranosyl 1,3,4-trisphosphate
Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc4[nH]c5ccccc5n4)nc12	5AJ	5'-azido-8-[(2-{[2-(1h-benzimidazol-2-yl)ethyl]amino}-2-oxoethyl)sulfanyl]-5'-deoxyadenosine
Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(SCC(=O)NCCc4cccc(Br)c4)nc12	5AK	8-[(2-{[2-(3-bromophenyl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine
C[C@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	5AL	5'-o-[(r)-{[(2s)-2-aminopropanoyl]oxy}(hydroxy)phosphoryl]adenosine
NCCCC[C@H](NC(=O)OCc1ccccc1)[C@H](O)c2noc(CN3CCN(CC3)C(=O)CCCc4ccccc4)n2	5AM	benzyl {(1s)-5-amino-1-[(s)-hydroxy(5-{[4-(4-phenylbutanoyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)methyl]pentyl}carbamate
Nc1cc(F)cc(F)c1	5AN	3,5-difluoroaniline
Nc1cccc(c1)c2ocnc2	5AO	3-(1,3-oxazol-5-yl)aniline
COc1cc(OC)cc(c1)c2nc(N)c(CN)c(n2)c3ccc(Cl)cc3Cl	5AP	5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine
Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(SCC(=O)NCCc4ccccc4)nc12	5AQ	8-({2-oxo-2-[(2-phenylethyl)amino]ethyl}sulfanyl)adenosine
NCCCCc1oc(CC[C@H](N)C(O)=O)nn1	5AR	(2s)-2-amino-4-[5-(4-aminobutyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CCN[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	5AS	5'-o-(n-ethyl-sulfamoyl)adenosine
CC1=CN([C@H]2C[C@H](O)[C@@H](CN)O2)C(=O)NC1=O	5AT	5'-amino-5'-deoxythymidine
N[C@@H](CCC(=O)N[C@@H](CS[As@@](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O	5AU	di-glutathione-phenylarsine
Cc1sc(CNc2cc(Cl)nc3ccnn23)c(C)n1	5AV	5-chloro-n-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
C[C@@H](CC[C@H](C)NC(=O)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc2scnc2	5AW	n~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-n-[(2s,5s)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-d-valinamide
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O	5AX	2-(acetylamino)-1,5-anhydro-2-deoxy-d-glucitol
Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c4ccccn4)nc5ccnn25)cn1	5AY	n-[(1-methyl-1h-pyrazol-4-yl)methyl]-5-{[(1s,2s)-2-(pyridin-2-yl)cyclopropyl]methoxy}pyrazolo[1,5-a]pyrimidin-7-amine
NC1=NC=NC(=O)N1	5AZ	6-amino-1,3,5-triazin-2(1h)-one
Cc1ncc(CC[P](O)(O)=O)c(CO)c1O	5B0	{2-[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]ethyl}phosphonic acid
Nc1n[nH]c2ccc(Br)cc12	5B1	5-bromo-1h-indazol-3-amine
Nc1n[nH]c2ccc(cc12)c3ccccc3	5B2	5-phenyl-1h-indazol-3-amine
CC(C)(C)N[S](=O)(=O)c1ccc(cc1)c2ccc3[nH]nc(N)c3c2	5B3	4-(3-amino-1h-indazol-5-yl)-n-tert-butylbenzenesulfonamide
Cn1cc(cn1)c2cc(Oc3cc(F)c(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccn2	5B4	n-(2,5-difluoro-4-{[2-(1-methyl-1h-pyrazol-4-yl)pyridin-4-yl]oxy}phenyl)-n'-(4-fluorophenyl)cyclopropane-1,1-dicarboxam ide
CCN[C@H]1CO[C@@H]2OCC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[C@H]12	5B5	(3r,3as,4s,7as)-3-(ethylamino)hexahydro-4h-furo[2,3-b]pyran-4-yl [(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Cc1ncc(CO[P](O)(O)=O)c(CN=Cc2cc(O)cc(n2)c3ccccn3)c1O	5B6	[5-hydroxy-4-({(e)-[(4-hydroxy-2,2'-bipyridin-6-yl)methylidene]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
CO[C@H]1CO[C@@H]2OCC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[C@H]12	5B7	(3r,3ar,4s,7as)-3-methoxyhexahydro-4h-furo[2,3-b]pyran-4-yl [(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H]([C@@H](C)O)C3CCCCC3)c4cccc(OCCN5CCOCC5)c4)cc1OC	5B8	(1r)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2s)-1-[(2s,3r)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate
OC(=O)c1ccccc1OCc2cccc3ccccc23	5B9	2-(naphthalen-1-ylmethoxy)benzoic acid
CCCOc1ccc(cc1C2=NC(=C(Br)C(=O)N2)C(C)C)C(=O)CN3CCN(C)CC3	5BA	5-bromo-2-{5-[(4-methylpiperazin-1-yl)acetyl]-2-propoxyphenyl}-6-(propan-2-yl)pyrimidin-4(3h)-one
CCCCCCCCC1=C(Br)C(=O)NC(=N1)c2cc(ccc2OCC)[S](=O)(=O)N3CCN(C)CC3	5BB	5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-6-octylpyrimidin-4(3h)-one
CCCc1cc(ccc1OCCCOc2ccc3n(CC(O)=O)ccc3c2)C(=O)c4ccc(cc4)c5ccccc5	5BC	(5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propoxy}-1h-indol-1-yl)acetic acid
CN(C)CC(=O)Nc1ccc2C(=O)c3ccc(NC(=O)CN(C)C)cc3C(=O)c2c1	5BD	n,n'-(9,10-dioxo-9,10-dihydroanthracene-2,7-diyl)bis[2-(dimethylamino)acetamide]
CC(C)c1ccc2[nH]c(nc2c1)c3[nH]nc(C)c3C(=O)NC4CCN(C)CC4	5BE	3-methyl-5-[5-(1-methylethyl)-1h-benzimidazol-2-yl]-n-(1-methylpiperidin-4-yl)-1h-pyrazole-4-carboxamide
O=C[C@H](Cc1ccccc1)NC(=O)[C@@H]2Cc3ccc(OCCCCOc4ccc(CCC(=O)c5[nH]c(cc5)C(=O)N2)cc4)cc3	5BF	(11s)-4,9-dioxo-n-[(2s)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide
COc1ccc(CC[C@@H](NC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(O)=O)c5)cc1OC	5BG	{3-[(1r)-1-[({(2s)-1-[(2s)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)amino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid
COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)NC4(CCCC4)C(N)=O	5BH	(2s)-n-(1-carbamoylcyclopentyl)-1-[(2s)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c3ccc(cc3[N+]([O-])=O)C(F)(F)F	5BI	methyl 3-o-(4-methylbenzoyl)-2-o-[2-nitro-4-(trifluoromethyl)benzoyl]-beta-d-talopyranoside
OC(=O)c1[nH]c2cccc(c2c1)c3cccc4ccccc34	5BJ	4-(naphthalen-1-yl)-1h-indole-2-carboxylic acid
OC(=O)c1[nH]c2cccc(c3cccc4[nH]ccc34)c2c1	5BK	1h,1'h-4,4'-biindole-2-carboxylic acid
OC(=O)c1ccc2cc(cc(c3cccc4ccccc34)c2n1)c5[nH]ccc5	5BL	8-(naphthalen-1-yl)-6-(1h-pyrrol-2-yl)quinoline-2-carboxylic acid
N\C(Sc1ccccc1N)=C(C#N)/C(C#N)=C(\N)Sc2ccccc2N	5BM	(2z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile
NCCNc1cc(c2[nH]ccc2)c3C(=O)Nc4ccc(F)c1c34	5BN	5-[(2-aminoethyl)amino]-6-fluoro-3-(1h-pyrrol-2-yl)benzo[cd]indol-2(1h)-one
CCCOc1ccc(cc1C2=NC(=C(Br)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3	5BO	5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3h)-one
C1CC1Nc2nccc(n2)c3cnn4ncccc34	5BP	n-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)C2C(=O)CCCC2=O	5BQ	2-[2-chloro-4-(methylsulfonyl)benzoyl]cyclohexane-1,3-dione
CCCCCBr	5BR	1-bromopentane
CN1C(=O)c2sccc2N(C)c3nc(Nc4ccc(cc4)[S](N)(=O)=O)ncc13	5BS	4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5h-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide
NC1=NC(=O)N(C=C1Br)[C@H]2C[C@H](O)[C@@H](CO)O2	5BT	5-bromo-2'-deoxycytidine
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O	5BU	5-bromo-uridine-5'-monophosphate
CCCCCC[C@@H](OC(=O)CN)[C@@H](C)C(O)=O	5BV	(2r,3r)-3-(glycyloxy)-2-methylnonanoic acid
Oc1ccccc1C(=O)\C=C\N2C[C@H]3C[C@@H]2CN3c4ccccn4	5BW	(2e)-1-(2-hydroxyphenyl)-3-[(1r,4r)-5-(pyridin-2-yl)-2,5-diazabicyclo[2.2.1]hept-2-yl]prop-2-en-1-one
CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c[nH]c3ccccc23	5BX	(5s)-5-[(1r)-1-(1h-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4(5h)-one
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C/C=C/c2cn(CCOCCOCCOCC(O)=O)nn2)B(O)O	5BY	{2-[2-(2-{4-[(1e)-4-{[(2s)-1-{[(1r)-1-(dihydroxyboranyl)-3-methylbutyl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-4-oxobut-1-en-1-yl]-1h-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}acetic acid
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC#C)B(O)O	5BZ	[(1~{r})-1-[[(2~{s})-2-(hex-5-ynoylamino)-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid
Oc1ccccc1C(=O)\C=C\N2[C@H]3CC[C@@H]2c4ncnc(NC5CC5)c4C3	5C0	(2e)-3-[(6s,9r)-4-(cyclopropylamino)-6,7,8,9-tetrahydro-5h-6,9-epiminocyclohepta[d]pyrimidin-10-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
ONC(=O)c1oc(cn1)c2ccccc2Cl	5C1	5-(2-chlorophenyl)-n-hydroxy-1,3-oxazole-2-carboxamide
CC(C)n1ncc2cc(cnc12)C(=O)NCc3coc(n3)c4sccc4	5C2	1-(propan-2-yl)-n-{[2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1h-pyrazolo[3,4-b]pyridine-5-carboxamide
NC[C@H]1CC[C@@H](CC1)C(=O)N[S](=O)(=O)c2ccccc2	5C3	4-(aminomethyl)-n-(benzenesulfonyl)cyclohexanecarboxamide
CC(c1cccc(Nc2ccccc2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4	5C4	4,4'-{2-[3-(phenylamino)phenyl]prop-1-ene-1,1-diyl}diphenol
COc1ccc(cc1)[C@]2(SC[C@H](N)C(O)=O)c3ccccc3CCc4ccccc24	5C5	(2r)-2-azanyl-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaenyl]sulfanyl]propanoic acid
CCC(c1cccc(Nc2cccc3ccccc23)c1)=C(c4ccc(O)cc4)c5ccc(O)cc5	5C6	4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-diyl}diphenol
CC(c1ccc(cc1)C(C)(C)C)=C(c2ccc(O)cc2)c3ccc(O)cc3	5C7	4,4'-[2-(4-tert-butylphenyl)prop-1-ene-1,1-diyl]diphenol
CC(c1ccc2ccccc2c1)=C(c3ccc(O)cc3)c4ccc(O)cc4	5C8	4,4'-[2-(naphthalen-2-yl)prop-1-ene-1,1-diyl]diphenol
CCC(c1cccc(Nc2cccc(C)c2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4	5C9	4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol
N[C@@H](CS)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	5CA	5'-o-(n-(l-cysteinyl)-sulfamoyl)adenosine
O[C@@H]1N(CC(=O)NCc2csc3ccc(Cl)cc23)[C@H](Cl)CN=C1NCCc4ccccn4	5CB	n-(5-chloro-benzo[b]thiophen-3-ylmethyl)-2-[6-chloro-oxo-3-(2-pyridin-2-yl-ethylamino)-2h-pyrazin-1-yl]-acetamide
CCC(c1cccc(Nc2ccccc2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4	5CC	4,4'-{2-[3-(phenylamino)phenyl]but-1-ene-1,1-diyl}diphenol
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CCl)[C@@H](O)[C@H]3O	5CD	5'-chloro-5'-deoxyadenosine
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(O)cc3C(F)(F)F	5CE	(1s,3ar,5s,7as)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1h-inden-1-ol
NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	5CF	5-fluorocytidine 5'-(dihydrogen phosphate)
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CCl)[C@@H](O)[C@H]3O	5CG	5'-chloro-5'-deoxy-guanosine
Cc1ccc(cn1)c2ncc(Cl)cc2c3ccc(cc3)[S](C)(=O)=O	5CH	5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine
Nc1ncnc2n([C@@H]3O[C@H](CNC(=O)C(O)(CC(O)=O)CC(O)=O)[C@@H](O)[C@H]3O)c(Br)nc12	5CI	8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino}-5'-deoxyadenosine
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3cc(F)c(O)c(F)c3F	5CJ	(1s,3ar,5s,7as)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-1h-inden-1-ol
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(O)c(F)c3F	5CK	(1s,3ar,5s,7as)-5-(2,3-difluoro-4-hydroxyphenyl)-7a-methyloctahydro-1h-inden-1-ol
Clc1cc(Cl)c(Cl)c(Cl)c1Cl	5CL	1,2,3,4,5-pentachlorobenzene
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N	5CM	5-methyl-2'-deoxy-cytidine-5'-monophosphate
CC1CCN(CC1)c2ccc(CO)cc2NC(=O)c3oc(cc3)C#N	5CN	5-cyano-furan-2-carboxylic acid [5-hydroxymethyl-2-(4-methyl-piperidin-1-yl)-phenyl]-amide
CCCOc1ccc(cc1C2=NC(=C(Cl)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3	5CO	5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3h)-one
CNc1cc(Nc2cc([nH]n2)C3CC3)nc(Nc4ccc(CC#N)cc4)n1	5CP	[4-({4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile
Cc1cc(O)ccc1[C@H]2CC[C@]3(C)[C@@H](O)CC[C@@H]3C2	5CQ	(1s,3ar,5s,7as)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1h-inden-1-ol
CC(=O)N[C@@H](Cc1ccccc1)C(O)=O	5CR	n-acetyl-l-phenylalanine
N[C@@H](CS[C@@H]1C[C@@H](ON1)[C@H](N)C(O)=O)C(O)=O	5CS	2-amino-3-(cystein-s-yl)-isoxazolidin-5-yl-acetic acid
NCC[C@H](O)CNCCCC[C@H](N)C(O)=O	5CT	hypusine
OC(=O)C1=CNC(=O)NC1=O	5CU	2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CN(C)CC(C)(C)COc1ccc2[nH]c(cc2c1)C3=CC(=CNC3=O)NC(=O)c4cnn(Cc5ccccc5)c4	5CV	1-benzyl-n-(5-{5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1h-indol-2-yl}-6-oxo-1,6-dihydropyridin-3-yl)-1h-pyrazole-4-carboxamide
N[C@@H](Cc1c[nH]c2ccc(Cl)cc12)C(O)=O	5CW	5-chloro-l-tryptophan
CC(C)c1ccccc1c2ccc(cc2)[S](N)(=O)=O	5CX	2'-(propan-2-yl)biphenyl-4-sulfonamide
CC1(C)C(=C/C=C/C=C/C2=[N+](CCCO)c3ccccc3C2(C)C)\N(CCCO)c4ccccc14	5CY	1-(3-hydroxypropyl)-2-{(1e,3e,5e)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2h-indol-2-ylidene]penta-1,3-dien-1-y l}-3,3-dimethyl-3h-indolium
NC(=N)c1ccc(Oc2ccc(cc2)c3[nH]c4cc(ccc4c3)C(N)=N)cc1	5CZ	2-[4-(4-carbamimidoylphenoxy)phenyl]-1h-indole-6-carboximidamide
C(CCOc1ccc(cc1)C2=NCCCN2)CCOc3ccc(cc3)C4=NCCCN4	5D0	2,2'-[pentane-1,5-diylbis(oxybenzene-4,1-diyl)]di-1,4,5,6-tetrahydropyrimidine
CN1C(=O)C=C(OCCCC(=O)NCC2CCN(CC2)Cc3cccc(C)c3)c4ccccc14	5D1	n-{[1-(3-methylbenzyl)piperidin-4-yl]methyl}-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]butanamide
Cc1nnc2ccc(nn12)N3CCC(CC3)C(=O)NCCCN4CCN(CC4)c5cccc(Cl)c5	5D2	n-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CCc1ccc(cc1)[S](=O)(=O)c2nnn3c4ccsc4c(NCc5sccc5)nc23	5D3	10-(4-ethylphenyl)sulfonyl-~{n}-(thiophen-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaen-7-amine
CC(=O)NCCCCCCNC(C)=O	5D4	n-(6-acetamidohexyl)acetamide
C[C@H](CCC(=O)NCC[S](O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	5D5	2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
CN(C)[C@@H]1[C@H](NC(=O)\C(C)=C\c2ccc(cc2)N(C)C)[C@H](O)[C@@H](O)[C@H]3O[C@@H](O[C@@H]13)O[C@@H]([C@@H](O)CO)C(O)=O	5D6	orthoformimycin
N[C@@H](CCCNC(N)=N)c1scc(n1)C(=O)OCC=C	5D7	prop-2-en-1-yl 2-[(1s)-1-amino-4-carbamimidamidobutyl]-1,3-thiazole-4-carboxylate
CCOC(=O)c1csc(n1)c2nc(oc2C)c3csc(n3)[C@@H](N)CCCNC(N)=N	5D8	ethyl 2-(2-{2-[(1s)-1-amino-4-carbamimidamidobutyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazole-4-carboxylate
CCOC(=O)c1csc(n1)c2nc(oc2C)c3csc(n3)[C@H](CCCNC(N)=N)NC	5D9	ethyl 2-(2-{2-[(1s)-4-carbamimidamido-1-(methylamino)butyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazole-4-carboxylate
CN[C@@H](CCCNC(N)=N)c1scc(n1)c2oc(C)c(n2)c3scc(n3)c4oc(C)c(n4)c5oc(C)cn5	5DA	1-[(4s)-4-(4-{4-[4-(5,5'-dimethyl-2,4'-bi-1,3-oxazol-2'-yl)-1,3-thiazol-2-yl]-5-methyl-1,3-oxazol-2-yl}-1,3-thiazol-2-yl)-4-(methylamino)butyl]guanidine
COC1=NC(=O)N(C=C1C)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	5DB	1-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-4-methoxy-5-methylpyrimidin-2(1h)-one
Cc1cc2C[C@H]3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C	5DD	[(2~{r},3~{s},4~{s})-5-[(4~{a}~{r})-7,8-dimethyl-2,4-bis(oxidanylidene)-4~{a},5-dihydropyrimido[4,5-b]quinolin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
CCOC(=O)c1c(C)nn(c1C)c2ccc(N)cc2	5DE	1-(4-aminophenyl)-3,5-dimethyl-1h-pyrazole-4-carboxylic acid ethyl ester
C[S](=O)(=O)c1ccc(cc1)c2cc(cnc2N)c3ccc(O)cc3	5DF	4-{6-amino-5-[4-(methylsulfonyl)phenyl]pyridin-3-yl}phenol
CC(c1cccc(Nc2ccc(F)cc2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4	5DG	4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}prop-1-ene-1,1-diyl)diphenol
Oc1ccc(cc1)C(c2ccc(O)cc2)=C(C#N)c3ccccc3	5DH	3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile
OC[C@]1(F)OCC(=O)[C@@H](O)[C@@H]1O	5DI	alpha-d-threo-hexo-2,5-diulo-2,6-pyranosyl fluoride
Oc1ccc(cc1)C(=Cc2ccccc2)c3ccc(O)cc3	5DJ	4,4'-(2-phenylethene-1,1-diyl)diphenol
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H](CCCNC(N)=N)C(O)=O)c1O	5DK	(e)-n~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-d-arginine
O[C@@H](Cn1cncn1)C[P](O)(O)=O	5DL	[(2s)-2-hydroxy-3-(1h-1,2,4-triazol-1-yl)propyl]phosphonic acid
CSCC[C@@H](NC[C@@H](N)Cc1ccccc1)C(O)=O	5DM	n-[(2s)-2-amino-3-phenylpropyl]-d-methionine
OC(=O)c1cc(nc2c(F)cccc12)c3cccc(Br)c3	5DN	2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OCCOCCOCCNC(=O)CCCCN3C(=O)CCC3=O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@H]1O	5DP	5-(2,5-dioxopyrrolidin-1-yl)-n-[2-(2-{2-[(4-o-alpha-d-idopyranosyl-alpha-d-mannopyranosyl)oxy]ethoxy}ethoxy)ethyl]pentanamide
FC(F)(F)c1ccc(cc1)c2[nH]c3c(nccc3[S](=O)(=O)NC4CCCC4)n2	5DQ	n-cyclopentyl-2-[4-(trifluoromethyl)phenyl]-3h-imidazo[4,5-b]pyridine-7-sulfonamide
CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccccc3	5DR	6-ethyl-5-[3-(4-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyrimidine-2,4-diamine
CN(C)c1sc(nn1)[C@H](N)[S](N)(=O)=O	5DS	(r)-1-amino-1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfonamide
N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccccc2)c(F)c1NCc3ccccc3	5DT	2-(benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)sulfanyl]benzenesulfonamide
N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1N[C@H]2CCc3ccccc23	5DU	2-[(1s)-2,3-dihydro-1h-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
CO[P@](=O)(c1cc(C)cc(CCC#N)c1)c2c([nH]c3ccc(Cl)cc23)C(N)=O	5DV	methyl (r)-(2-carbamoyl-5-chloro-1h-indol-3-yl)[3-(2-cyanoethyl)-5-methylphenyl]phosphinate
N[C@@H](Cc1ccc(cc1)C#C)C(O)=O	5DW	4-ethynyl-l-phenylalanine
N[C@H](Cc1cc(nn1c2ccc(Br)cc2)C(O)=O)C(O)=O	5DX	5-[(2r)-2-amino-2-carboxyethyl]-1-(4-bromophenyl)-1h-pyrazole-3-carboxylic acid
N[C@H](Cc1cc(nn1c2ccc(CCCF)cc2)C(O)=O)C(O)=O	5DY	5-[(2r)-2-amino-2-carboxyethyl]-1-[4-(3-fluoropropyl)phenyl]-1h-pyrazole-3-carboxylic acid
N[C@H](Cc1cc(nn1c2ccc(F)cc2)C(O)=O)C(O)=O	5DZ	5-[(2r)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)-1h-pyrazole-3-carboxylic acid
N[C@H](Cc1cc(nn1c2ccccc2)C(O)=O)C(O)=O	5E0	5-[(2r)-2-amino-2-carboxyethyl]-1-phenyl-1h-pyrazole-3-carboxylic acid
OC(=O)c1cc(nc2ccccc12)c3cccc(Br)c3	5E1	2-(3-bromophenyl)quinoline-4-carboxylic acid
OC(=O)c1cc(nc2ccc(Cl)cc12)c3cccc(Br)c3	5E2	2-(3-bromophenyl)-6-chloroquinoline-4-carboxylic acid
CCc1noc2cc(OC)c(N[S](=O)(=O)c3ccccc3OC)cc12	5E3	~{n}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide
OC(=O)c1ccccc1Nc2cccc(Br)c2	5E4	2-[(3-bromophenyl)amino]benzoic acid
Cc1[nH]nc2cnc(cc12)c3cccnc3	5E5	3-methyl-5-(pyridin-3-yl)-2h-pyrazolo[3,4-c]pyridine
N[C@H]1CCC[C@@H](C1)Nc2cccc(n2)c3n[nH]c4cnc(cc34)c5cccnc5	5E6	(1s,3s)-n-{6-[5-(pyridin-3-yl)-1h-pyrazolo[3,4-c]pyridin-3-yl]pyridin-2-yl}cyclohexane-1,3-diamine
CC(C)CNC(=O)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)[C@H](C)O	5E7	n-[(2s,3r)-3-hydroxy-4-({(2s,3s)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-n'-[(1r)-1-phenylethyl]benzene-1,3-dicarboxamide
CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](C)Cc2ccccc2	5E8	ethyl (2z,4s)-4-{[(2s)-2-methyl-3-phenylpropanoyl]amino}-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate
CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](N)C(C)C)Cc2ccc(F)cc2	5E9	ethyl (2z,4s)-4-{[(2r,5s)-5-amino-2-(4-fluorobenzyl)-6-methyl-4-oxoheptanoyl]amino}-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate
Fc1ccc(c(Nc2ccc(I)cc2F)c1F)c3oc(NCCN4CCOCC4)nn3	5EA	5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-n-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine
CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC3CC3	5EB	ethyl (2z,4s)-4-{[n-(3-cyclopropylpropanoyl)-l-phenylalanyl]amino}-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate
CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CC(C)C	5EC	ethyl (2z,4s)-4-{[n-(3-methylbutanoyl)-l-phenylalanyl]amino}-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate
CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(=O)NCCC3CC3	5ED	ethyl (2z,4s)-4-[(n-{[(2-cyclopropylethyl)amino](oxo)acetyl}-l-phenylalanyl)amino]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate
Clc1ccc(C[C@H]2SC(=S)N(N[S](=O)(=O)c3sccc3)C2=O)cc1Cl	5EE	5r-(3,4-dichlorophenylmethyl)-3-(2-thiophenesulfonylamino)-4-oxo-2-thionothiazolidine
N[S](=O)(=O)c1c(F)c(F)c(c(N[C@H]2CCc3ccccc23)c1F)[S](=O)(=O)CCO	5EF	3-[(1s)-2,3-dihydro-1h-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Clc1ccc(NC(=O)NNC(=O)Cn2nnnc2COc3ccccc3Cl)cc1	5EG	2-({5-[(2-chlorophenoxy)methyl]-1h-tetrazol-1-yl}acetyl)-n-(4-chlorophenyl)hydrazinecarboxamide
CN(C)CC\C=C1/c2ccccc2COc3ccccc13	5EH	(3e)-3-(dibenzo[b,e]oxepin-11(6h)-ylidene)-n,n-dimethylpropan-1-amine
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c3cccc(c3)[N+]([O-])=O	5EI	methyl 3-o-(4-methylbenzoyl)-2-o-(3-nitrobenzoyl)-beta-d-talopyranoside
CCOC1=NC(=O)N(C=C1C)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	5EJ	1-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-4-ethoxy-5-methylpyrimidin-2(1h)-one
Clc1ccccc1n2ccc3ccc(NC(=O)NNC(=O)Cn4nnnc4c5ccccc5Cl)cc23	5EK	n-[1-(2-chlorophenyl)-1h-indol-6-yl]-2-{[5-(2-chlorophenyl)-1h-tetrazol-1-yl]acetyl}hydrazinecarboxamide
O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3	5EL	4-(4-{[(3s)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)-n-(pyridin-4-ylmethyl)benzamide
CC(C)(N)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO	5EM	n-[(2s)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzamide
C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO	5EN	4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-n-[(2s,3s)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CCCOc1ccc(cc1C2=NC(=CC(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3	5EO	6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3h)-one
CC[C@H](C)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO	5EP	n~2~-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-n-hydroxy-l-isoleucinamide
OC(=O)\C(O)=C\C(=O)c1ccc2[nH]ccc2c1	5EQ	(2z)-2-hydroxy-4-(1h-indol-5-yl)-4-oxobut-2-enoic acid
OC(=O)\C(O)=C\C(=O)c1c[nH]c2ccccc12	5ER	(2z)-2-hydroxy-4-(1h-indol-3-yl)-4-oxobut-2-enoic acid
Oc1ccc(cc1)C(=Cc2cccc(Nc3ccc(F)cc3)c2)c4ccc(O)cc4	5ES	4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}ethene-1,1-diyl)diphenol
Oc1ccc(c(Cl)c1)c2sc(cc2)c3ccc(O)cc3Cl	5ET	4,4'-thiene-2,5-diylbis(3-chlorophenol)
Cc1cc(sc1c2ccc(O)cc2Cl)c3ccc(O)cc3Cl	5EU	4,4'-(3-methylthiene-2,5-diyl)bis(3-chlorophenol)
CNc1ccnc(Nc2ccc3cc(C)n(c4ccccc4Oc5ccccc5)c3c2)n1	5EV	n~4~-methyl-n~2~-[2-methyl-1-(2-phenoxyphenyl)-1h-indol-6-yl]pyrimidine-2,4-diamine
CNc1ccnc(Nc2ccc3cc(C)n(c4cc(cnc4Cl)C5=C(C)C=CN(C)C5=O)c3c2)n1	5EW	6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1h-indol-1-yl)-3,3'-bipyridin-2(1h)-one
CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(=O)NCC3CCC3	5EX	ethyl (2z,4s)-4-[(n-{[(cyclobutylmethyl)amino](oxo)acetyl}-l-phenylalanyl)amino]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate
O[C@@H]1Cc2ccccc2\C1=C/c3ccc4OC[C@@H](CCC(O)=O)Oc4c3C(O)=O	5EY	(3r)-3-(3-hydroxy-3-oxopropyl)-6-[(e)-[(2r)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Clc1cc2C(=O)NC=Cc2cc1OC[C@@H]3CCNC3	5EZ	7-choro-6-[(3r)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2h)-one
COC(=O)[C@@H](N)CC(O)=O	5F0	(3~{s})-3-azanyl-4-methoxy-4-oxidanylidene-butanoic acid
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CF)O3	5F1	5'-fluoro-2',5'-dideoxyadenosine
CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O	5F2	ethyl (2z,4s)-4-[(n-acetyl-l-phenylalanyl)amino]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate
OC(=O)c1cc(cc(c1)c2ccncc2)c3ccncc3	5F3	3,5-di(pyridin-4-yl)benzoic acid
CNC(=O)c1[nH]cc(c1)C(=O)c2c(Cl)cccc2Cl	5F4	4-(2,6-dichlorobenzoyl)-n-methyl-1h-pyrrole-2-carboxamide
OC(=O)c1cccc(c1)c2sccn2	5F5	3-(1,3-thiazol-2-yl)benzoic acid
Clc1cccc(Cl)c1C(=O)c2ccc3ncccc3c2	5F6	(2,6-dichlorophenyl)(quinolin-6-yl)methanone
COc1ccnc2ccc(cc12)N(C)c3c(Cl)cccc3Cl	5F7	n-(2,6-dichlorophenyl)-4-methoxy-n-methylquinolin-6-amine
OC(=O)c1cccc(c1)c2cccnc2	5F8	3-(pyridin-3-yl)benzoic acid
CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	5F9	arachinoyl-coa
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	5FA	adenosine-5'-pentaphosphate
COc1cc(C[C@H]2SC(=O)NC2=O)ccc1Oc3ccc(cc3C(F)(F)F)C#N	5FB	4-(4-{[(5r)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl}-2-methoxyphenoxy)-3-(trifluoromethyl)benzonitrile
NC1=NC(=O)N(C=C1C=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	5FC	5-formyl-2'-deoxy-cytidine-5'-monophosphate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CF)[C@@H](O)[C@H]3O	5FD	5'-fluoro-5'-deoxyadenosine
COC(=O)C[C@H](O)[C@@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)C(F)(F)F)C(F)(F)F	5FE	5,5,5-trifluoro-3-hydroxy-4-[2-(5,5,5-trifluoro-3-hydroxy-4-{3-methyl-2-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-butyrylamino}-pentanoylamino)-propionylamino]-pentanoic acid methyl ester
CCc1ccc(cc1)[C@H]2C[C@H](n3ncc(C(=O)NCc4ccc(OC)cc4)c3N2)C(F)(F)F	5FF	(5r,7s)-5-(4-ethylphenyl)-n-(4-methoxybenzyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
O=C1N[C@@H](Cc2ccccc2)C(=O)N1	5FH	(5s)-5-benzylimidazolidine-2,4-dione
CCc1cncnc1N2CCN(CC2)Cc3[nH]c4ccc(cc4n3)C(F)(F)F	5FI	2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1h-benzimidazole
CC(C)(C)NC(=O)c1cncn1C2CCN(CC2)c3ccc(cn3)c4oc(nn4)C(F)(F)F	5FJ	n-tert-butyl-1-(1-{5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-yl}piperidin-4-yl)-1h-imidazole-5-carboxamide
CCc1ccc(cc1)[C@H]2C[C@H](n3ncc(C(=O)NCc4ccc(F)cn4)c3N2)C(F)(F)F	5FK	(5r,7s)-5-(4-ethylphenyl)-n-[(5-fluoropyridin-2-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
OC(=O)c1cccc(c1)c2ccncc2	5FL	3-(pyridin-4-yl)benzoic acid
CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@](F)(CO)O[C@@H]2O1	5FN	(3as,5s,6s,7r,7ar)-5-fluoro-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3ah-pyrano[3,2-d][1,3]oxazole-6,7-diol
CCCOc1ccc(cc1C2=NC(=C(F)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3	5FO	6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3h)-one
CC(C)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](O)CC(O)=O)C(F)(F)F)C(F)(F)F	5FP	5,5,5-trifluoro-3-hydroxy-4-[2-(5,5,5-trifluoro-3-hydroxy-4-{3-methyl-2-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-butyrylamino}-pentanoylamino)-propionylamino]-pentanoic acid
CCCCCNC(=O)[C@H](C)N	5FQ	n-pentyl-l-alaninamide
COc1cc(ccc1Nc2cc3n(nc(C)c3cn2)c4cc(Cl)cc(CCC(N)=O)c4)C(=O)NC5CCN(C)CC5	5FR	4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl-1h-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-n-(1-methylpipe ridin-4-yl)benzamide
Cc1cc(O)ccc1C2=C[S](=O)(=O)C=C2c3ccc(O)cc3C	5FS	3,4-bis(4-hydroxy-2-methylphenyl)-1h-1lambda~6~-thiophene-1,1-dione
Cc1cc(ccc1O)C2=C([C@H]3[C@H](C[C@@H]2[S@@]3=O)[S](=O)(=O)Oc4ccccc4)c5ccc(O)c(C)c5	5FT	phenyl (1s,2s,4s,7s)-5,6-bis(4-hydroxy-3-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(F)C(=O)NC2=O	5FU	5-fluoro-uridine-5'-monophosphate
Cc1cc(O)ccc1C2=C([C@H]3[C@H](C[C@@H]2[S@@]3=O)[S](=O)(=O)Oc4ccccc4)c5ccc(O)cc5C	5FV	phenyl (1s,2s,4s,7s)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
CC(C)NC[C@H](O)c1ccc(O)c(O)c1	5FW	isoprenaline
OCC(=O)[C@@H](O)[C@H](O)CF	5FX	5-deoxy-5-fluoro-d-xylulose
Cc1cc(O)ccc1C2=C([C@H]3[C@H](C[C@@H]2[S@@]3=O)[S](=O)(=O)Oc4ccc(O)cc4)c5ccc(O)cc5C	5FY	4-hydroxyphenyl (1s,2s,4s,7s)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
CCc1noc2cc(OC)c(N[S](=O)(=O)c3ccc(OC)cc3)cc12	5FZ	~{n}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-4-methoxy-benzenesulfonamide
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O\C1=N/OC(=O)Nc2ccccc2	5G0	(z)-[(3r,4r,5r,6r)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-ylidene]amino] n-phenylcarbamate
NNC(=O)c1ccccc1Cl	5G1	2-chlorobenzohydrazide
Oc1ccc(c(Cl)c1)C2=C[S](=O)(=O)C=C2c3ccc(O)cc3Cl	5G2	3,4-bis(2-chloro-4-hydroxyphenyl)-1h-1lambda~6~-thiophene-1,1-dione
Oc1ccc(cc1)C(=Nc2ccccc2Cl)c3ccc(O)cc3O	5G3	4-[(e)-[(2-chlorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol
Cc1ccccc1N=C(c2ccc(O)cc2)c3ccc(O)cc3O	5G4	4-{(e)-(4-hydroxyphenyl)[(2-methylphenyl)imino]methyl}benzene-1,3-diol
Oc1ccc(cc1)C(=Nc2ccccc2Cl)c3ccc(O)cc3	5G5	4,4'-[(2-chlorophenyl)carbonimidoyl]diphenol
Oc1ccc(cc1)C(=Nc2ccccc2)c3ccc(O)cc3	5G6	4,4'-(phenylcarbonimidoyl)diphenol
Cc1ccccc1N=C(c2ccc(O)cc2)c3ccc(O)cc3	5G7	4,4'-[(2-methylphenyl)carbonimidoyl]diphenol
Clc1ccc(OCCCCCn2ccnc2)c(Cl)c1	5G8	1-[5-(2,4-dichlorophenoxy)pentyl]-1h-imidazole
Nc1sc(c2ccc3ncccc3n2)c(n1)c4cccc(Cl)c4	5G9	4-(3-chlorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
Nc1sc(c2ccc3ncccc3n2)c(n1)c4ccc(F)c(Cl)c4	5GA	4-(3-chloro-4-fluorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
Cc1cccc(c1)c2nc(N)sc2c3ccc4ncccc4n3	5GB	4-(3-methylphenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
CSc1[nH]nc(N)c1[S](=O)(=O)C(C)C	5GC	5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1h-pyrazol-3-amine
COc1cc(OC)c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCN4CCCC4)c(C)c3	5GD	2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3h)-one
OC[C@@]1(F)O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	5GF	5-fluoro-beta-d-glucopyranose
NCCCCNCCCC[C@H](N)C(O)=O	5GG	deoxyhypusine
CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)CCc2ccccc2	5GH	ethyl (4s)-5-[(3s)-2-oxopyrrolidin-3-yl]-4-[(3-phenylpropanoyl)amino]pent-2-enoate
Cc1onc(c1)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C=O	5GI	~{n}-[(2~{s})-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2~{s})-1-oxidanylidene-3-[(3~{s})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
O[C@@H]1CCCN(C1)C(=O)C2(CC2)c3ccccc3	5GJ	[(3r)-3-hydroxypiperidin-1-yl](1-phenylcyclopropyl)methanone
FC(F)(F)c1cccc(c1)[C@@H]2CC[C@@H](CC2)N3CCN(CC3)CC4=CNC(=O)C=C4	5GK	5-[(4-{cis-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1h)-one
CCCN1C(=O)N=C(SC(C)C)C2=C1CCC2	5GL	4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{h}-cyclopenta[d]pyrimidin-2-one
CC[C@H](C)C[C@](C)(N)C(O)=O	5GM	(4s)-2,4-dimethyl-l-norleucine
Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc4ccc(Br)cc34)cn2)n1	5GN	n-{5-[(7-bromonaphthalen-1-yl)methyl]-1,3-thiazol-2-yl}-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O[S](O)(=O)=O)[C@H]1O	5GO	4-o-(3-o-sulfo-beta-d-galactopyranosyl)-beta-d-glucopyranose
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	5GP	guanosine-5'-monophosphate
CC1=CN2C[C@@H](O)CN=C2C=C1	5GQ	7-methyl-3,4-dihydro-2~{h}-pyrido[1,2-a]pyrimidin-3-ol
Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)cn2)n1	5GR	n-(5-{3-[(1-benzyl-1h-1,2,3-triazol-4-yl)methoxy]benzyl}-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
C[C@@]1(O)[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O	5GS	2'-c-methyluridine 5'-(trihydrogen diphosphate)
FC(F)(F)c1ccc2NCC(=O)Nc2c1	5GT	7-(trifluoromethyl)-3,4-dihydroquinoxalin-2(1h)-one
Brc1ccc2NCC(=O)Nc2c1	5GU	7-bromo-3,4-dihydroquinoxalin-2(1h)-one
CC[C@H]1Nc2ccc(cc2NC1=O)C(O)=O	5GV	(2r)-2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3ccccc3	5GW	5-phenyluridine 5'-(trihydrogen diphosphate)
Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(c4cnn(Cc5ccccc5)c4)c3n2	5GX	7-(1-benzyl-1h-pyrazol-4-yl)-6-chloro-2-(1,3-dimethyl-1h-pyrazol-4-yl)-3h-imidazo[4,5-b]pyridine
Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@H](O)CF)c(N)n1	5GY	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1r)-2-fluoro-1-hydroxyethyl]-5-(2-{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
CCN(CC)CCN[S](=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+]([O-])=O)cc1	5GZ	4-(2-chloro-6-nitrophenoxy)-n-[2-(diethylamino)ethyl]benzenesulfonamide
Brc1ccc(C[C@H]2SC(=S)N(N[S](=O)(=O)c3ccccc3)C2=O)cc1	5H	5r-(4-bromophenylmethyl)-3-(benzenesulfonylamino)-4-oxo-2-thionothiazolidine
COc1ccc(cc1)[C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O	5H0	(2r,3r)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
Oc1ccc2[nH]ccc2c1	5H1	1h-indol-5-ol
COC(=O)Nc1ccc2c(OCCc3cc(sc23)c4nncn4c5ccccc5Cl)c1	5H2	methyl {2-[4-(2-chlorophenyl)-4h-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate
Fc1cccc(CCNCc2cccc(NC(=N)c3sccc3)c2)c1	5H3	n-[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]thiophene-2-carboximidamide
CCN(CCc1cccc(F)c1)Cc2cccc(NC(=N)c3sccc3)c2	5H4	n-[3-({ethyl[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]thiophene-2-carboximidamide
CC(C)n1ncnc1c2cn3CCOc4cc(O[C@@H](C)C(N)=O)ccc4c3n2	5H5	(2s)-2-({2-[1-(propan-2-yl)-1h-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide
OC(=O)c1cc(on1)c2sc(Cl)cc2	5H6	5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carboxylic acid
C[C@@H]1C[C@H](N)C[C@@H](C1)c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F	5H7	n-{4-[(1r,3s,5s)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@H](C(O)=O)C(C)(C)C	5H8	n-[(s)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-l-leucyl-3-methyl-l-valine
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(O)=O	5H9	n-[(s)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-l-leucyl-4-methyl-l-leucine
C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC3CC3)N(C)[S](C)(=O)=O)c4ccccc4	5HA	n-[(1s,2r)-1-benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]-n'-[(1r)-1-phenylethyl]isophthalamide
CN(C[C@@H]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3	5HB	n-{[(3r)-1-benzylpiperidin-3-yl]methyl}-n-methylnaphthalene-2-sulfonamide
NC1=NC(=O)N(C=C1CO)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	5HC	2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)
OCCCCC(CCO)CCCCO	5HD	5-(2-hydroxyethyl)nonane-1,9-diol
CC\C=C/C/C=C\C\C=C/C/C=C\C=C\[C@H](O)CCCC(O)=O	5HE	(5r,6e,8z,11z,14z,17z)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid
COCCN(C[C@H]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3	5HF	n-{[(3s)-1-benzylpiperidin-3-yl]methyl}-n-(2-methoxyethyl)naphthalene-2-sulfonamide
Nc1ncnc2n(CCOC[P](O)(O)=O)cnc12	5HG	{[2-(6-amino-9h-purin-9-yl)ethoxy]methyl}phosphonic acid
O=[S](=O)(NC[C@@H]1CCCN(C1)Cc2ccccc2)c3ccc4ccccc4c3	5HH	n-{[(3r)-1-benzylpiperidin-3-yl]methyl}naphthalene-2-sulfonamide
CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(nc1C(=O)N[C@H](CO)c2ccccc2)c3ccc(F)cc3	5HI	(3r,5r)-7-[2-(4-fluorophenyl)-4-{[(1s)-2-hydroxy-1-phenylethyl]carbamoyl}-5-(1-methylethyl)-1h-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
COc1ccc(cc1)[C@H]2SCC(=O)N2C3CC3	5HJ	(2r)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
COc1cc(ccc1[N+]([O-])=O)c2ccc3C(=O)Nc4cc(CC(=O)N(C)C)ccc4Nc3c2	5HK	2-[3-(3-methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5h-dibenzo[b,e][1,4]diazepin-8-yl]-n,n-dimethylacetamide
CCc1cccc2C=C(CNC3CC3)C(=O)Nc12	5HL	3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1h)-one
NC1=NC(=O)N(C=C1CO)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	5HM	5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)
Oc1cncc(c1)C(O)=O	5HN	5-hydroxypyridine-3-carboxylic acid
Clc1ccc(NC(=O)C(=O)N2CCCC2)nc1	5HO	n-(5-chloropyridin-2-yl)-2-oxo-2-(pyrrolidin-1-yl)acetamide
OC(=O)[C@@H]1CCC(=O)N1	5HP	pyroglutamic acid
NCc1ccc(nc1)c2occc2	5HQ	1-[6-(furan-2-yl)pyridin-3-yl]methanamine
N[C@@H](CNCc1ccccc1)[P](O)(O)=O	5HR	[(1r)-1-amino-2-(benzylamino)ethyl]phosphonic acid
Cc1conc1CCc2cccnc2	5HS	3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine
C[C@@]1(O)CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O	5HT	5-hydroxy-thymidine
OCC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	5HU	5-hydroxymethyluridine-2'-deoxy-5'-monophosphate
CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)CN3C4=C(CCC4)C(=O)N=C3SCc5ccc(F)cc5	5HV	n-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1h-cyclopenta[d]pyrimidin-1-yl}-n-{[ 4'-(trifluoromethyl)biphenyl-4-yl]methyl}acetamide
C[C@@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3	5HW	4,4'-{[(3r)-3-methylcyclohexylidene]methanediyl}diphenol
Oc1ccc(cc1)[C](c2ccccc2)=[C]3C4C[CH2]CC3CCC4	5HX	4-[(e)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(phenyl)methyl]phenol
OC(=O)C[C@H]1NC(=O)NC1=O	5HY	[(4r)-2,5-dioxoimidazolidin-4-yl]acetic acid
Oc1ccc(cc1)[C](c2ccc(O)cc2)=[C]3C4C[CH2]CC3CCC4	5HZ	4,4'-[(1s,5s)-bicyclo[3.3.1]non-9-ylidenemethanediyl]diphenol
C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)C(O)O)O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+]	5I0	[(2~{s},3~{s},4~{s},5~{r},6~{s})-2-[(2~{r},3~{r},4~{r},5~{s})-2-[(1~{r},2~{s},3~{r},4~{r},5~{s},6~{r})-2,4-bis[[azaniumylidene(azanyl)methyl]amino]-3,5,6-tris(oxidanyl)cyclohexyl]oxy-4-[bis(oxidanyl)methyl]-5-methyl-4-oxidanyl-oxolan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-methyl-azanium
CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC[C@H](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45	5I1	n-[4-[(3r)-3-[[5-chloranyl-4-(1h-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide
Nc1cccc2ccccc12	5I2	naphthalen-1-amine
Nc1nccc(n1)c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)[C@@H]5COCCN5	5I4	~{n}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{s})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(I)c3c(N)ncnc23	5I5	7-(5-deoxy-beta-d-ribofuranosyl)-5-iodo-7h-pyrrolo[2,3-d]pyrimidin-4-amine
Nc1sc(Cc2ccc(OCCC=C)cc2)c(n1)C(O)=O	5I6	2-azanyl-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
CCCCCCCCCCCCC[C@@]1(NCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)NCC[N+](CC)(CC)CC)O[C@@H]3[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)O[C@@H]3S1	5I7	(phenylmethyl) ~{n}-[(2~{s})-6-[[(2~{r},3~{a}~{r},5~{r},6~{r},6~{a}~{r})-5-[[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-6-oxidanyl-2-tridecyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]amino]-1-oxidanylidene-1-[2-(triethyl-$l^{4}-azanyl)ethylamino]hexan-2-yl]carbamate
Cc1cc(C)nc(n1)N2Cc3ccccc3C2=N	5I8	2-(4,6-dimethylpyrimidin-2-yl)-3h-isoindol-1-imine
Fc1ccc(NC(=O)C2(CC2)C(=O)Nc3ccc(Oc4ccnc5Nc6ccccc6Oc45)c(F)c3)cc1	5I9	~{n}1'-[3-fluoranyl-4-(10~{h}-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-~{n}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CCCCCCCCCCCCCC(O[C@H]1[C@@H](S)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O)=NCCCC[C@H](NC(=O)OCc5ccccc5)C(=O)NCC[N+](CC)(CC)CC	5IA	2-{[(2s)-6-[(z)-(1-{[(2r,3r,4r,5r)-5-({[(r)-{[(r)-{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-4-hydroxy-2-sulfanyloxolan-3-yl]oxy}tetradecylidene)amino]-2-{[(benzyloxy)carbonyl]amino}hexanoyl]amino}-n,n,n-triethylethan-1-aminium (non-preferred name)
COc1ccc(cc1NC(=O)c2cccc3c2oc4ccccc34)C(=O)NO	5IB	~{n}-[2-methoxy-5-(oxidanylcarbamoyl)phenyl]dibenzofuran-4-carboxamide
NC1=NC(=O)N(C=C1I)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2O	5IC	5-iodo-cytidine-5'-monophosphate
Nc1ncnc2n(cc(I)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	5ID	(2r,3r,4s,5r)-2-(4-amino-5-iodo-7h-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Fc1ccc(NC(=O)C2(CC2)C(=O)Nc3ccc(Oc4ccnc(Nc5ccccc5)n4)c(F)c3)cc1	5IE	~{n}1'-[3-fluoranyl-4-(2-phenylazanylpyrimidin-4-yl)oxy-phenyl]-~{n}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(cc1)c2ccc(CO)cc2	5IF	n-{(1r)-2-(hydroxyamino)-1-[4'-(hydroxymethyl)[1,1'-biphenyl]-4-yl]-2-oxoethyl}-2,2-dimethylpropanamide
CCc1nc(N)nc(N)c1c2ccc3OC(C)(C)C(=O)N(CCCOC)c3c2	5IG	6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-2h-1,4-benzoxazin-3(4h)-one
CC1=C(C)c2ccc(OC[C@H]3CCCNC3)cc2OC1=O	5IH	3,4-dimethyl-7-[[(3~{s})-piperidin-3-yl]methoxy]chromen-2-one
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1C	5II	methyl 2-deoxy-2-methyl-alpha-d-mannopyranoside
CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(C)=O)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4	5IJ	(1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl acetate
CN(Cc1ccccc1)Cc2ccc(COc3ccc4C(=CC(=O)Oc4c3)CO)cc2	5IK	4-(hydroxymethyl)-7-[[4-[[methyl-(phenylmethyl)amino]methyl]phenyl]methoxy]chromen-2-one
N[S](=O)(=O)c1cccc2C(=O)C=C(Nc3ccccc3N4CCNCC4)C(=O)c12	5IL	5,8-bis(oxidanylidene)-7-[(2-piperazin-1-ylphenyl)amino]naphthalene-1-sulfonamide
Nc1csc(n1)N2CCCCC2	5IM	2-(1-piperidinyl)-1,3-thiazol-4-amine
NC(=N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)[C@@H](CO)N[S](=O)(=O)Cc3ccccc3)cc1	5IN	n-(benzylsulfonyl)-l-seryl-n~1~-{4-[amino(imino)methyl]benzyl}-o-benzyl-l-serinamide
CCCOc1ccc(cc1C2=NC(=C(I)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3	5IO	6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3h)-one
O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	5IP	(1r,2r,3r,4r,5s,6s)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]
Nc1cccc2cnccc12	5IQ	isoquinolin-5-amine
[Ir+3]|1|NCC[N-]|1[S](=O)(=O)c2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cc2	5IR	[n-(4-{[2-(amino-kappan)ethyl]sulfamoyl-kappan}phenyl)-5-(2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl)pentanamidato]iridium(iii)
CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](O)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4CC1=NC(=O)O4	5IS	(1s,2r,3s,5s,6s,16e,18e,20r)-11-chloro-6-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaene-8,23-dione
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(I)C(=O)NC2=O	5IT	5-iodo-thymidine-5'-phosphate
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(I)C(=O)NC2=O	5IU	5-iodo-2'-deoxyuridine-5'-monophosphate
Fc1cccc(Cn2ccc3cc(ccc23)C(=O)NCc4ccc(N[S](=O)(=O)C5CC5)cc4C(F)(F)F)c1	5IV	~{n}-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\c2ccccc2)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C=O	5IW	(2s)-4-methyl-n-[(2s)-1-oxidanylidene-3-[(3s)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(2s)-3-phenyl-2-[[(e)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanamide
CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)Cc3ccccc3)[C@]4(C)O[C@H]4[C@H](C)[C@@H]5C[C@@]1(O)NC(=O)O5	5IX	(1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl phenylacetate
CC(C)Cc1sc(N)nc1C(O)=O	5IY	2-azanyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid
CC[C@H](C)[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C=O	5IZ	(2s,3s)-3-methyl-n-[(2s)-1-oxidanylidene-3-[(3s)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(e)-3-phenylprop-2-enoyl]amino]pentanamide
Oc1ccc(cc1)[C](c2cccc(O)c2)=[C]3C4C[CH2]CC3CCC4	5J0	3-[(e)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(4-hydroxyphenyl)methyl]phenol
Oc1ccc(cc1)C(C2C3CCCC2CCC3)c4ccc(O)cc4	5J1	4,4'-[(9s)-bicyclo[3.3.1]non-9-ylmethanediyl]diphenol
Oc1ccc(cc1)C(=Nc2ccc(F)cc2)c3ccc(O)cc3O	5J2	4-[(e)-[(4-fluorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol
Oc1csc(n1)c2sc3cc(NC4=CC=C4)ccc3n2	5J4	2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol
O[S](=O)(=O)c1ccc(cc1)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O	5J5	2-[(chloroacetyl)amino]-5-[(e)-(4-sulfophenyl)diazenyl]benzenesulfonic acid
COC(=O)c1c(CN2CCOCC2)nc(nc1c3ccc(F)cc3Br)c4sccn4	5J6	methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate
C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4cc(O)c(O)c(O)c4)[C@H](O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]1O	5J7	5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4h-chromen-3-yl 6-deoxy-2-o-{6-o-[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-d-glucopyranosyl}-alpha-l-mannopyranoside
NC(=O)C1=CN(CCC1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	5J8	[[(2r,3s,4r,5r)-5-(5-aminocarbonyl-3,4-dihydro-2h-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
NC1=NC(=O)N(Cc2cn(nn2)[C@H]3[C@@H](O)[C@@H](O[C@@H]3CO)n4cnc5c(N)ncnc45)C=C1	5J9	3'-{4-[(4-amino-2-oxopyrimidin-1(2h)-yl)methyl]-1h-1,2,3-triazol-1-yl}-3'-deoxyadenosine
COCCN1CCN(CC1)CCn2ccc(Nc3ncc4[C@H](C)Cc5nn(C)c(c6ccccc6)c5c4n3)n2	5JA	(5r)-n-(1-{2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl}-1h-pyrazol-3-yl)-5,8-dimethyl-9-phenyl-6,8-dihydro-5h-pyrazolo[3,4-h]quinazolin-2-amine
C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@H]4CC[C@H]5[C@@H]6CCC7=CC(=O)CC[C@]7(C)[C@H]6CC[C@]45C	5JB	(25s)-3-oxocholest-4-en-26-oyl-coa
Oc1ccc(Cl)cc1Cl	5JC	2,4-dichlorophenol
Oc1ccc(Cl)c(Cl)c1	5JD	3,4-dichlorophenol
[nH]1c2ccccc2nc1n3ccnc3	5JE	2-imidazol-1-yl-1h-benzimidazole
Oc1cccc(Cl)c1Cl	5JF	2,3-dichlorophenol
COc1cc(F)c(cc1OC)c2[nH]c3ncc(Cl)c(NCC4CCNCC4)c3n2	5JG	6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-n-(piperidin-4-ylmethyl)-3h-imidazo[4,5-b]pyridin-7-amine
CCCCCCC(=O)O[C@H]1CC(=O)N(C)c2cc(C/C(=C/C=C/[C@@H](OC)[C@@]3(O)C[C@@H](OC(=O)N3)[C@@H](C)[C@@H]4O[C@@]14C)C)cc(OC)c2Cl	5JH	(1r,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl heptanoate
CCC#CCN(c1ccc2nccc(N)c2c1)c3c(Cl)cccc3Cl	5JJ	n~6~-(2,6-dichlorophenyl)-n~6~-(pent-2-yn-1-yl)quinoline-4,6-diamine
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	5JK	7alpha-hydroxycholesterol
O=C1NC(=S)NC2=C1NC(=S)N2	5JL	2,8-dithioxo-1,2,3,7,8,9-hexahydro-6h-purin-6-one
OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)cc1	5JM	4-[(n-{(2e)-3-[5-chloro-2-(1h-tetrazol-1-yl)phenyl]prop-2-enoyl}-l-phenylalanyl)amino]benzoic acid
Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)OCCO[N+]([O-])=O)cc2)c1	5JN	2-(nitrooxy)ethyl 2-(4-{2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}phenoxy)-2-methylpropanoate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3OCC#C	5JO	2'-o-prop-2-yn-1-yladenosine 5'-(dihydrogen phosphate)
CN[C@@H](CO)C(O)=O	5JP	n-methyl-l-serine
O=C1NC2=C(N1)C(=O)NC(=S)N2	5JQ	2-thioxo-2,3,7,9-tetrahydro-1h-purine-6,8-dione
CCC(=O)Nc1ccccc1Nc2ncc3CN(C(=O)N(CCCN4CCN(CC4)C(=O)CC)c3n2)c5cc(OC)cc(OC)c5	5JR	n-[2-[[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-1-[3-(4-propanoylpiperazin-1-yl)propyl]-4h-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide
CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)Cc3ccccc3)[C@]4(C)O[C@H]4[C@H](C)[C@@H]5CC1=NC(=O)O5	5JS	(1s,2r,3s,5s,6s,16e,18e,20r)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaen-6-yl phenylacetate
N[C@@H]1CCCN(C1)c2ncnc3[nH]ccc23	5JT	(3r)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine
CN(CCCNC(=O)CNC(=O)Nc1ccc2sc(Cl)c(c3cccnc3C)c2c1)[C@@H]4CCCN(C4)c5ncnc6N=CCc56	5JU	n~2~-{[2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl]carbamoyl}-n-(3-{methyl[(3r)-1-(5h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino}propyl)glycinamide
Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)CCC(O)=O)c1O	5JV	4-[(e)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-4-enoic acid
OC(=O)CON=C1c2cc(Cl)ccc2c3ccc(Cl)cc13	5JW	{[(2,7-dichloro-9h-fluoren-9-ylidene)amino]oxy}acetic acid
Oc1ccc(cc1)[C](=[C]2CC[CH](CF)CC2)c3ccc(O)cc3	5JX	4,4'-{[4-(fluoromethyl)cyclohexylidene]methanediyl}diphenol
CC[CH]1CC[C](CC1)=[C](c2ccc(O)cc2)c3ccc(O)cc3	5JY	4,4'-[(4-ethylcyclohexylidene)methanediyl]diphenol
CCOc1nc(N[C@@H](Cc2ccc3OC(C)(C)OCc3c2)C(=O)NC)nc(n1)n4cnc5ccc(cc45)C(=O)N6CCCc7ccccc67	5JZ	n~2~-{4-[6-(3,4-dihydroquinolin-1(2h)-ylcarbonyl)-1h-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4h-1,3-benzodioxin-6-yl)-n-methyl-l-alaninamide
C[CH]1CC[C](CC1)=[C](c2ccc(O)cc2)c3ccc(O)cc3	5K0	4,4'-[(4-methylcyclohexylidene)methanediyl]diphenol
CS[C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3	5K1	4,4'-{[(3s)-3-(methylsulfanyl)cyclohexylidene]methanediyl}diphenol
Oc1ccc(cc1)C(=C2CCc3ccccc3C2)c4ccc(O)cc4	5K2	4,4'-(3,4-dihydronaphthalen-2(1h)-ylidenemethanediyl)diphenol
CO[C@H](O)CCc1ccc(O)cc1	5K3	4-[(3s)-3-hydroxy-3-methoxypropyl]phenol
CC[C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3	5K4	4,4'-{[(3s)-3-ethylcyclohexylidene]methanediyl}diphenol
Oc1ccc(cc1)C(=C2CC[C@H]3CCCC[C@@H]3C2)c4ccc(O)cc4	5K5	4,4'-[(4ar,8ar)-octahydronaphthalen-2(1h)-ylidenemethanediyl]diphenol
COC(=O)C[CH]1CC[C](CC1)=[C](c2ccc(O)cc2)c3ccc(O)cc3	5K7	methyl {4-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}acetate
COC(=O)C([C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3)C(=O)OC	5K8	dimethyl {(1s)-3-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}propanedioate
CCCCCc1cc(O)c2[C@H]3C[C@H](C)CC[C@@H]3C(C)(C)Oc2c1	5K9	(9~{r},10~{a}~{s})-6,6,9-trimethyl-3-pentyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol
Oc1ccc(cc1)[C](=[C]2CC[CH](CCOCCCCF)CC2)c3ccc(O)cc3	5KA	4,4'-({4-[2-(4-fluorobutoxy)ethyl]cyclohexylidene}methanediyl)diphenol
Oc1ccc(cc1)C(=C2CCC[C@H](C2)c3ccccc3)c4ccc(O)cc4	5KB	4,4'-{[(3r)-3-phenylcyclohexylidene]methanediyl}diphenol
N[C@@H]([C@@H](O)CNCC(O)=O)C(O)=O	5KC	(2s,3s)-2-azanyl-4-(2-hydroxy-2-oxoethylamino)-3-oxidanyl-butanoic acid
COc1ccc(cc1)[C@H]2CCCC(C2)=C(c3ccc(O)cc3)c4ccc(O)cc4	5KD	4,4'-{[(3s)-3-(4-methoxyphenyl)cyclohexylidene]methanediyl}diphenol
Oc1ccc(cc1)[C@H]2CCCC(C2)=C(c3ccc(O)cc3)c4ccc(O)cc4	5KE	4,4'-{[(3s)-3-(4-hydroxyphenyl)cyclohexylidene]methanediyl}diphenol
OCC[C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3	5KF	4,4'-{[(3s)-3-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol
OCC[CH]1CC[C](CC1)=[C](c2ccc(O)cc2)c3ccc(O)cc3	5KG	4,4'-{[4-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol
CC(=O)n1cc(N(C(=O)c2cccc(c2)C(F)(F)F)c3cc(O)ccc3C)c4ccccc14	5KH	n-(1-acetyl-1h-indol-3-yl)-n-(5-hydroxy-2-methylphenyl)-3-(trifluoromethyl)benzamide
CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(C)=O)[C@]3(C)O[C@H]3[C@H](C)[C@H]4OC(=O)NC1=C4	5KI	(1s,2r,3s,5s,6s,16e,18e,20r)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21(25)-hexaen-6-yl acetate
CN(CCC[C@H](N)C(O)=O)C(=N)NO	5KJ	n~5~-(n-hydroxycarbamimidoyl)-n~5~-methyl-l-ornithine
C1CNCN2CNCCNCN(CN1)CNCCNC2	5KK	1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]icosane
CN(C)\C=C\C(=O)c1ccccc1O	5KL	(2e)-3-(dimethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one
OC[C@H]1OC=C[C@@H](OCc2ccc3ccc(cc3n2)C(O)=O)[C@H]1O	5KM	2-[[(2~{r},3~{r},4~{r})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2~{h}-pyran-4-yl]oxymethyl]quinoline-7-carboxylic acid
Nc1ccc(cc1N2CCOCC2)N3CCOCC3	5KN	2,4-di(morpholin-4-yl)aniline
C[C@@H](O)CC=O	5KO	(3r)-3-hydroxybutanal
CC1=NN(CCCC(=O)Nc2cccc(Cl)c2C)C(=O)c3nn(c(C)c13)c4ccccc4	5KP	n-(3-chloro-2-methylphenyl)-4-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6h-pyrazolo[3,4-d]pyridazin-6-yl)butanamide
CC(=O)NC[C@H](O)[C@H](O)[C@@H]1O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O	5KQ	(6r)-5-acetamido-6-[(1s,2s)-3-acetamido-1,2-dihydroxypropyl]-3,5-dideoxy-beta-l-threo-hex-2-ulopyranosonic acid
Cc1ccc(cc1[S](=O)(=O)Nc2ccc(Br)cc2)C(=O)Nc3ccccc3C(O)=O	5KR	2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoic acid
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccc(F)cc4)[C@H](O)[C@H]([C@H]1O)n5cc(nn5)c6ccc(F)cc6	5KS	3-deoxy-3-[4-(4-fluorophenyl)-1h-1,2,3-triazol-1-yl]-beta-d-galactopyranosyl 3-deoxy-3-[4-(4-fluorophenyl)-1h-1,2,3-triazol-1-yl]-1-thio-beta-d-galactopyranoside
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cscc4)[C@H](O)[C@H]([C@H]1O)n5cc(nn5)c6cscc6	5KT	3-deoxy-3-[4-(thiophen-3-yl)-1h-1,2,3-triazol-1-yl]-beta-d-galactopyranosyl 3-deoxy-1-thio-3-[4-(thiophen-3-yl)-1h-1,2,3-triazol-1-yl]-beta-d-galactopyranoside
COCCOCCNC(=O)O[C@H]([C@@H](O)CO)[C@@H]1OC(=C[C@@H](N=C(N)N)[C@@H]1NC(C)=O)C(O)=O	5KU	(6r)-5-(acetylamino)-2,6-anhydro-3,4,5-trideoxy-4-[(diaminomethylidene)amino]-6-[(11r,12s)-12,13-dihydroxy-9-oxo-2,5,10-trioxa-8-azatridecan-11-yl]-d-threo-hex-2-enonic acid
O[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O	5KV	2-deoxy-6-o-sulfo-2-(sulfoamino)-beta-d-glucopyranose
CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Oc4ccccc4NC(=O)CCl)n3)cc2	5KW	2-chloro-n-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}acetamide
Clc1[nH]ccn1	5KX	2-chloro-1h-imidazole
Cc1ccc(C(O)=O)c(NC(=O)Nc2ccc(cc2N)C(F)(F)F)c1	5KY	2-({[2-amino-4-(trifluoromethyl)phenyl]carbamoyl}amino)-4-methylbenzoic acid
CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)[S](=O)(=O)NCCCCCO[S](N)(=O)=O	5KZ	(1s)-2,3,4,6-tetra-o-acetyl-1,5-anhydro-1-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-d-allitol
CC(=O)c1cc(c2cccc3nccn23)c4cc(ccn14)N5CCOCC5	5L0	1-[1-(imidazo[1,2-a]pyridin-5-yl)-7-(morpholin-4-yl)indolizin-3-yl]ethanone
Cn1cc[n](c2ccccn2)c1[Pt](c3cc(F)cc(F)c3c4ccccn4)c5n(cc[n]5C)c6ccccn6	5L1	11,13-bis(fluoranyl)-8-(1-methyl-3-pyridin-2-yl-imidazol-2-yl)-8-(1-methyl-3-pyridin-2-yl-imidazol-2-yl)-7$l^{4}-aza-8$l^{4}-platinatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene
COC(=O)[C@@H]1C[C@H](CN1[S](=O)(=O)[C@@H]2O[C@@H](COC(C)=O)[C@@H](O)[C@@H](O)[C@H]2O)O[S](N)(=O)=O	5L2	methyl (2s,4r)-1-[(2s,3r,4r,5s,6s)-6-(acetyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfonyl-4-sulfamoyloxy-pyrrolidine-2-carb oxylate
CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1[S](=O)(=O)N2CC[C@@H](CC2)O[S](N)(=O)=O	5L3	(6r)-5-o-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-l-glucitol
Nc1ncc(nc1C(=O)Nc2cnccc2N3CCOCC3)c4ccc(CCO)cc4	5L4	3-amino-6-[4-(2-hydroxyethyl)phenyl]-n-[4-(morpholin-4-yl)pyridin-3-yl]pyrazine-2-carboxamide
CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)CCCCC#C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4CC1=NC(=O)O4	5L5	(1s,2r,3s,5s,6s,16e,18e,20r)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaen-6-yl hept-6-ynoate
CC(C)Oc1ccc(cc1)c2c[nH]cc2CN(C)CCN	5L6	n-methyl-n-({4-[4-(propan-2-yloxy)phenyl]-1h-pyrrol-3-yl}methyl)ethane-1,2-diamine
CC(C)n1nccc1c2ncccc2COc3cccc(O)c3C	5L7	2-methyl-3-({2-[1-(propan-2-yl)-1h-pyrazol-5-yl]pyridin-3-yl}methoxy)phenol
O[C@@](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3	5L8	(2~{r})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
O[C@](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3	5L9	(2~{s})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
OC(=O)c1[nH]c2sc(Cl)cc2c1	5LA	2-chloranyl-6~{h}-thieno[2,3-b]pyrrole-5-carboxylic acid
NCCn1cc(C[C@H](N)C(O)=O)nn1	5LB	(2~{s})-2-azanyl-3-[1-(2-azanylethyl)-1,2,3-triazol-4-yl]propanoic acid
Oc1cccc(C(=O)NCCCCCNC(=O)c2cccc(O)c2O)c1O	5LC	n,n'-pentane-1,5-diylbis(2,3-dihydroxybenzamide)
O[C@H](Cn1cncn1)C[P](O)(O)=O	5LD	[(2r)-2-hydroxy-3-(1h-1,2,4-triazol-1-yl)propyl]phosphonic acid
NCCCn1cc(C[C@H](N)C(O)=O)nn1	5LE	(2~{s})-2-azanyl-3-[1-(3-azanylpropyl)-1,2,3-triazol-4-yl]propanoic acid
NCCCCCCn1cc(C[C@H](N)C(O)=O)nn1	5LF	(2~{s})-2-azanyl-3-[1-(6-azanylhexyl)-1,2,3-triazol-4-yl]propanoic acid
CC(C)C[C@@H]1NC(=O)[C@H](Cc2cn(CCNC(=O)CC[C@@H](CO)NC1=O)nn2)NC(=O)OCc3ccccc3	5LG	(phenylmethyl) ~{n}-[(8~{s},11~{s},14~{s})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
CC(C)C[C@@H]1NC(=O)[C@H](Cc2cn(CCCNC(=O)CC[C@@H](CO)NC1=O)nn2)NC(=O)OCc3ccccc3	5LH	(phenylmethyl) ~{n}-[(9~{s},12~{s},15~{s})-9-(hydroxymethyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate
ON(CCNC(=O)c1cccc(Cl)c1Cl)C=O	5LI	2,3-dichloro-n-{2-[formyl(hydroxy)amino]ethyl}benzamide
OC[C@@H]1CCC(=O)NCCCCCCn2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2	5LJ	(phenylmethyl) ~{n}-[(12~{s},15~{s},18~{s})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate
CN1CCN(CC1)c2cccc(c2)c3cnn4[C@@H](N)[C@@H](C=Nc34)c5ccc(O)cc5	5LK	4-{(6r,7r)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl}phenol
O=C1NC(=O)C(=C/C=C/c2occc2)C(=O)N1	5LL	5-[(e)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
O=C1NC(=O)C(=C/C=C/c2sccc2)C(=O)N1	5LM	5-[(e)-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
OC[Ru](O)(O)(Cl)CO	5LN	chloranyl-bis(hydroxymethyl)-bis(oxidanyl)ruthenium
CC1(C)CCC(C)(C)c2cc3c(O[C@@H]4CCC[C@]34c5ccc(cc5)C(O)=O)cc12	5LO	4-[(11s,15r)-4,4,7,7-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8-trien-11-yl]benzoic acid
Cc1ccc(C(O)=O)c(NC(=O)Nc2ccc(Cl)cc2N)c1	5LP	2-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]-4-methyl-benzoic acid
CC1=C(c2cccc(Cl)c2)[S](=O)(=O)N=C1NCCCN3CCOCC3	5LQ	5-(3-chlorophenyl)-4-methyl-~{n}-(3-morpholin-4-ylpropyl)-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine
CC1=C(c2ccc(Cl)cc2)[S](=O)(=O)N=C1NCCCN3CCc4ccccc4C3	5LR	5-(4-chlorophenyl)-~{n}-[3-(3,4-dihydro-1~{h}-isoquinolin-2-yl)propyl]-4-methyl-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine
OC[C@H]1O[C@H](O)[C@H](O[S](O)(=O)=O)[C@@H](O)[C@@H]1O[S](O)(=O)=O	5LS	2,4-di-o-sulfo-alpha-d-glucopyranose
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O	5LT	3,4-di-o-sulfo-alpha-d-glucopyranose
CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n2ccnc2	5LU	prochloraz
CC1=Cc2c(NC1=O)c(NC3CCN(CCCN)CC3)ncc2c4cncc(CO)c4	5LV	8-[[1-(3-azanylpropyl)piperidin-4-yl]amino]-5-[5-(hydroxymethyl)pyridin-3-yl]-3-methyl-1~{h}-1,7-naphthyridin-2-one
C[C@H]1CO[C@](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl	5LW	1-[[(2~{s},4~{s})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
C[C@H]1CO[C@@](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl	5LX	1-[[(2~{r},4~{s})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
C[C@@H]1CO[C@@](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl	5LY	1-[[(2~{r},4~{r})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
C[C@@H]1CO[C@](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl	5LZ	1-[[(2~{s},4~{r})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Cc1ccc(N)c(c1)C(O)=O	5M0	2-azanyl-5-methyl-benzoic acid
Cc1[nH]c(cc1)C(O)=O	5M1	5-methyl-1h-pyrrole-2-carboxylic acid
Cc1c(ccc2[nH]ccc12)C(=O)\C=C(/O)C(O)=O	5M2	(~{z})-4-(4-methyl-1~{h}-indol-5-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid
CC(C)[C@]1(c2cc(CO)cc(c2)c3ccccc3)C(=C(N)Oc4[nH]nc(C)c14)C#N	5M5	(4r)-6-azanyl-4-[3-(hydroxymethyl)-5-phenyl-phenyl]-3-methyl-4-propan-2-yl-1h-pyrano[2,3-c]pyrazole-5-carbonitrile
Cc1nn(c2ccc(Cl)cc2)c3sc(cc13)C(=O)NC[C@H]4CCCO4	5M6	1-(4-chlorophenyl)-3-methyl-~{n}-[[(2~{r})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide
OC(=O)c1c(nc2ccc(Cl)cc2c1c3ccccc3)N4CCCCC4	5M7	6-chloranyl-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid
Cc1nc2ccc(Cl)cc2c(c3ccccc3)c1C(O)=O	5M8	6-chloranyl-2-methyl-4-phenyl-quinoline-3-carboxylic acid
Cn1nc(nc1CCc2nn3c(C)c(Cl)cc(C)c3n2)N4CCCC4	5M9	6-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine
NCc1cc(Cl)cc(Oc2c(Cl)ccc3n(Cc4[nH]nc5ncccc45)nnc23)c1Cl	5MA	1-(2,5-dichloro-3-{[5-chloro-1-(2h-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1h-benzotriazol-4-yl]oxy}phenyl)methanamine
Cc1ccc2nc[nH]c2c1	5MB	5-methylbenzimidazole
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N=C1N	5MC	5-methylcytidine-5'-monophosphate
CN1C=C([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O	5MD	2'-deoxy-1-methyl-pseudouridine
C[C@@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccn3	5ME	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-n-[(1r)-1-(pyridin-2-yl)ethyl]propanamide
CCc1cnc(C)n2nc(CCc3nc(nn3C)N4CCCC4)nc12	5MF	8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine
FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3nc(Cl)[nH]c3c4ccccc4	5MG	3-(2-chloranyl-5-phenyl-1~{h}-imidazol-4-yl)-1-[3-(trifluoromethyloxy)phenyl]pyridazin-4-one
CC1=CN(O)C(=S)C=C1	5MH	1-hydroxy-5-methylpyridine-2(1h)-thione
Cc1ccc2[nH]ccc2c1	5MI	5-methyl indole
COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1	5MJ	3-chloranyl-~{n}-(4-methoxyphenyl)-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]benzamide
NC(=O)c1cc(Cl)ccc1N	5MK	2-azanyl-5-chloranyl-benzamide
CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4cnc5ccccc5c4	5ML	3-methyl-~{n}-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]benzamide
CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	5MM	2-o-methyl-1,6-di-o-phosphono-d-mannitol
CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4ccc5[nH]ccc5c4	5MN	~{n}-[5-(1~{h}-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methyl-benzamide
CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4ccc5OCCc5c4	5MO	n-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
Cc1c[nH]cc1	5MP	5-methylpyrrole
CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4cccc5CCOc45	5MQ	n-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc3onc(c3)c4ccccc4)C[P@@](O)(=O)c5ccccc5	5MR	nalpha-{(2s)-3-[(s)-hydroxy(phenyl)phosphoryl]-2-[(3-phenylisoxazol-5-yl)methyl]propanoyl}-l-tryptophanamide
Cc1ccc(Nc2cc(ncn2)c3ccccc3)cc1N[S](C)(=O)=O	5MS	n-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide
C[C@H](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3n2c4cccc(c4)[S](C)(=O)=O	5MT	4-azanyl-6-[[(1~{s})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O	5MU	5-methyluridine 5'-monophosphate
COc1ccc2cc(ccc2c1)c3cc(nn3[C@@H](C)c4ccc(cc4)C(=O)NCCC(O)=O)c5cc(Cl)cc(Cl)c5	5MV	3-[[4-[(1~{s})-1-[3-[3,5-bis(chloranyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]carbonylamino]propanoic acid
NCc1cn(CCC[C@H](N)C(O)=O)nn1	5MW	(2~{s})-5-[4-(aminomethyl)-1,2,3-triazol-1-yl]-2-azanyl-pentanoic acid
NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCCNC(=O)OCc3ccccc3	5MX	benzyl (2-{[(2-amino-4-oxo-3,4-dihydropteridin-7-yl)carbonyl]amino}ethyl)carbamate
O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O	5MY	myo-inositol-(1,3,4,5,6)-pentakisphosphate
Nc1cccc(c1)c2noc(CCl)n2	5MZ	3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]aniline
CN(CCCNC(=O)c1cccc(c1)C(O)=O)CCCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5nc(NC(=O)[C@H](N)CCNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)c9nccn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C	5N0	3-({3-[(3-{[4-({4-[(4-{[4-({(2r)-2-amino-4-[(1-methyl-4-{[1-methyl-4-({1-methyl-4-[(1-methyl-1h-imidazole-2-carbonyl)amino]-1h-imidazole-2-carbonyl}amino)-1h-pyrrole-2-carbonyl]amino}-1h-pyrrole-2-carbonyl)amino]butanoyl}amino)-1-methyl-1h-imidazole-2-carbonyl]amino}-1-methyl-1h-pyrrole-2-carbonyl)amino]-1-methyl-1h-pyrrole-2-carbonyl}amino)-1-methyl-1h-pyrrole-2-carbonyl]amino}propyl)(methyl)amino]propyl}carbamoyl)benzoic acid
CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(cc3OCOc23)c4ccncc4	5N1	6-ethyl-5-[(3~{s})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine
O=C1NN=C(Cc2cccc(c2)C(=O)N3CCN(CC3)c4ncccc4C#N)c5ccccc15	5N2	2-[4-[3-[(4-oxidanylidene-3~{h}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile
CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(nc12)c5c[nH]nc5	5N3	~{n}-(7-chloranyl-1~{h}-indazol-3-yl)-7,7-dimethyl-2-(1~{h}-pyrazol-4-yl)-5~{h}-furo[3,4-d]pyrimidin-4-amine
Cn1nccc1c2nc(Nc3n[nH]c4ccccc34)c5COC(C)(C)c5n2	5N4	~{n}-(1~{h}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5~{h}-furo[3,4-d]pyrimidin-4-amine
NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	5N5	5'-amino-5'-deoxyadenosine
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)COC(C)=O)C(O)=O	5N6	9-o-acetyl-5-acetamido-3,5-dideoxy-d-glycero-alpha-d-galacto-non-2-ulopyranosonic acid
NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc5ccc(C[C@@H](N[S](=O)(=O)NC6CCCCC6)C(=O)N2)cc5)cc3)cc1	5N7	(13s,16r)-n-(4-carbamimidoylbenzyl)-16-((n-cyclohexylsulfamoyl)amino)-3,9,15-trioxo-2,10,14-triaza-6(1,4)-piperazina-1, 11(1,4)-dibenzenacycloheptadecaphane-13-carboxamide
C[C@H]1Cn2c(CN1C(=O)c3cccc(c3)C(F)(F)C4=NNC(=O)c5ccccc45)nnc2C(F)(F)F	5N8	4-[bis(fluoranyl)-[3-[[(6~{s})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{h}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{h}-phthalazin-1-one
CC(C)Oc1ccc(cc1Cl)c2ncc(CNc3ccnc(c3)C(F)(F)F)cn2	5N9	~{n}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)pyrimidin-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
Cc1cccc2c1ccc(O)c2C(O)=O	5NA	2-hydroxy-5-methyl naphthoic acid
NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(Br)nc3c(N)ncnc23	5NB	5'-amino-8-bromo-5'-deoxyadenosine
NC1=NC(=O)N(C=N1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	5NC	5-aza-cytidine-5'monophosphate
O=C1N[C@H](Cc2ccc3ccccc3c2)C(=O)N1	5ND	5-(2-naphthylmethyl)-d-hydantoin
Cc1cccc2c1cccc2C(O)=O	5NE	5-methylnaphthalene-1-carboxylic acid
CC[C@H](C)[C@@H]1NC(=O)[C@@]2(NC1=O)OC[C@](C)(O)[C@@H]2O	5NF	(3s,4s,5s,8s)-8-[(2s)-butan-2-yl]-3-methyl-3,4-bis(oxidanyl)-1-oxa-7,10-diazaspiro[4.5]decane-6,9-dione
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O[P](O)(O)=O)n5cnc6c(N)ncnc56	5NG	[[(2~{s},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{r})-4-[[3-[2-[2-[3-[[(2~{r})-4-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
CCCC[C@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C3CCCCC3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c4ccccc4	5NH	1,1-dimethylethyl [1-cyclohexyl-2-[3-[[[1-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoethyl]pentyl]amino]carbonyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
[O-][N+](=O)c1ccc2[nH]ncc2c1	5NI	5-nitroindazole
Cc1ncc(CO[P](O)(O)=O)c(CCC(=O)CCC(O)=O)c1O	5NJ	6-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-4-oxidanylidene-hexanoic acid
Cc1ccc(O)c(Cn2c(NC3CCN(CCN)CC3)nc4c(C)cccc24)n1	5NK	2-[[2-[[1-(2-azanylethyl)piperidin-4-yl]amino]-4-methyl-benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol
O=C1N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1	5NL	5-(2-naphthylmethyl)-l-hydantoin
C[S](=O)(=O)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)nc5cc(Br)ccc15	5NM	3-[[5-bromanyl-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropyl-imidazo[4,5-c]pyridin-2-one
Nc1cccc2C(=O)NC(=Cc12)c3ccccc3	5NN	5-amino-3-phenyl-1,2-dihydroisoquinolin-1-one
OCCCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)nc5ccccc15	5NO	1-cyclopropyl-3-[[1-(4-oxidanylbutyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
Clc1ccc(cc1)[C@]23N(CCN2C(=O)c4ccncc34)C(=O)c5cccnc5	5NP	(9~{b}~{r})-9~{b}-(4-chlorophenyl)-1-pyridin-3-ylcarbonyl-2,3-dihydroimidazo[5,6]pyrrolo[1,2-~{a}]pyridin-5-one
CCCCN1C(=O)NC(=O)c2n(CC)c(CSc3nn4c(C)c(CCCC)c(C)nc4n3)nc12	5NQ	3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione
NCCN1CCC(CC1)Cc2ccccc2	5NR	2-[4-(phenylmethyl)piperidin-1-yl]ethanamine
Nc1cccc2c1cccc2[S](O)(=O)=O	5NS	5-aminonaphthalene-1-sulfonic acid
NC1=Nc2c(c[nH]c2C(=O)N1)[C@@H]3N[C@H](CO)C[C@H]3O	5NT	2-azanyl-7-[(2~{s},3~{r},5~{s})-5-(hydroxymethyl)-3-oxidanyl-pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
[O-][N+](=O)C1=CNC(=O)NC1=O	5NU	5-nitrouracil
CCn1c(CSc2[nH]nc(N)n2)nc3N(Cc4ccc(Cl)cc4)C(=O)NC(=O)c13	5NV	8-[(3-azanyl-1~{h}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
COc1cc(ccc1Nc2ncc3ccnc(NCC(C)(C)C)c3n2)c4cnn(C)c4	5NW	n2-(2-methoxy-4-(1-methyl-1h-pyrazol-4-yl)phenyl)-n8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine
NC1=Nc2n(c[n+](Cc3cccc(Cl)c3)c2C(=O)N1)[C@@H]4O[C@H](CNC5=C(O)C(=O)C5=O)[C@@H](O)[C@H]4O	5NX	3-[[(2~{r},3~{s},4~{r},5~{r})-5-[2-azanyl-7-[(3-chlorophenyl)methyl]-6-oxidanylidene-1~{h}-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-4-oxidanyl-cyclobut-3-ene-1,2-dione
Cc1ccc2n3C[C@@](CCc3c(c4[nH]nnn4)c2c1)(NC(=O)c5ccc(cc5Cl)n6cnnc6)c7ccccc7	5NY	2-chloranyl-~{n}-[(7~{s})-2-methyl-7-phenyl-10-(1~{h}-1,2,3,4-tetrazol-5-yl)-8,9-dihydro-6~{h}-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
Nc1ccc2c3ccc(N)cc3[n+](CCCCCc4cnnn4CCNc5c6CCCCc6nc7ccccc57)c(c8ccccc8)c2c1	5NZ	6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine
Nc1cc(Cl)ccc1NC(=O)Nc2cccc(c2)[S](=O)(=O)Oc3ccc(cc3)C(O)=O	5O0	4-[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonyloxybenzoic acid
COc1cc(ccc1Nc2ncc3ccnc(NC4CCCCC4)c3n2)c5cnn(C)c5	5O1	~{n}8-cyclohexyl-~{n}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
Nc1ccc2c3ccc(N)cc3[n+](CCCCCc4cn(CCNc5c6CCCCc6nc7ccccc57)nn4)c(c8ccccc8)c2c1	5O2	6-phenyl-5-[5-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine
Nc1cc(Cl)ccc1NC(=O)Nc2cccc(c2)[S](=O)(=O)Nc3ccc(cc3)C(O)=O	5O3	4-[[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonylamino]benzoic acid
[nH]1nc2ccnc(c3cocc3)c2c1c4ccccc4	5O4	4-(furan-3-yl)-3-phenyl-2~{h}-pyrazolo[4,3-c]pyridine
Clc1ccc(OCc2[nH]nnn2)cc1Cl	5O5	5-[[3,4-bis(chloranyl)phenoxy]methyl]-1~{h}-1,2,3,4-tetrazole
COc1ccc(cc1)\C(C)=C\C(O)=O	5O6	(~{e})-3-(4-methoxyphenyl)but-2-enoic acid
COc1ccc(Nc2ncc3ccnc(c4cnn(C)c4)c3n2)c(OC)c1	5O7	~{n}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
NC1=Nc2n(c[n+](Cc3ccccc3)c2C(=O)N1)[C@@H]4O[C@H](CN[S](=O)(=O)C(F)(F)F)[C@@H](O)[C@H]4O	5O8	~{n}-[[(2~{r},3~{s},4~{r},5~{r})-5-[2-azanyl-6-oxidanylidene-7-(phenylmethyl)-1~{h}-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-1,1,1-tris(fluoranyl)methanesulfonamide
C[C@H]1CN(C[C@@H](C)N1)c2ncc(c(N)n2)c3cccc(Cl)c3Cl	5OA	5-[2,3-bis(chloranyl)phenyl]-2-[(3~{r},5~{s})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine
COc1ccc2nc[nH]c2c1	5OB	5-methoxybenzimidazole
NC1=NC(=O)N(C=C1O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	5OC	2'-deoxy-5-hydroxycytidine 5'-(dihydrogen phosphate)
CC1(N)CCN(CC1)c2cnc(c(N)n2)c3cccc(Cl)c3Cl	5OD	6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine
COc1cc(ccc1Nc2ncc3ccnc(c4cnn(C)c4)c3n2)c5cnn(C)c5	5OE	~{n}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
OC(=O)CC1=NNC(=O)c2ccccc12	5OF	2-(4-oxidanylidene-3~{h}-phthalazin-1-yl)ethanoic acid
ONC(=O)\C=C\c1cccc(c1)[S](=O)(=O)Nc2ccccc2	5OG	belinostat
N[C@@H]([C@H]1C[C@H](O)N=C(N)N1)C(O)=O	5OH	(2s)-amino[(4r,6s)-2-amino-6-hydroxy-3,4,5,6-tetrahydropyrimidin-4-yl]ethanoic acid
CCc1nc(nc2ccc(cc12)c3ocnc3)[C@@H](N)CC(C)C	5OI	(1s)-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan-1-amine
OCCN(C(=O)Cc1ccc(cc1)C(=O)NO)c2ccccc2	5OJ	4-[2-[2-hydroxyethyl(phenyl)amino]-2-oxidanylidene-ethyl]-~{n}-oxidanyl-benzamide
ONC(=O)/C=C/C#Cc1cccc(N[S](=O)(=O)c2ccccc2)c1	5OK	oxamflatin
CC(O)(O)NCCCC[C@H](N)C(O)=O	5OL	n~6~-(1,1-dihydroxyethyl)-l-lysine
N[C@@H](CCCCCC(O)(O)[C@@H]1CO1)C(O)=O	5OM	(2s)-2-amino-8,8-dihydroxy-8-[(2s)-oxiran-2-yl]octanoic acid
OC(=O)Cc1cccc(COc2cccc(/C=C/C(O)=O)c2)c1	5ON	(~{e})-3-[3-[[3-(2-hydroxy-2-oxoethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
OC(=O)/C=C/c1ccc(Cl)cc1Cl	5OO	(~{e})-3-(2,4-dichlorophenyl)prop-2-enoic acid
CCCCCC(=O)\C=C\[C@@H]1C(O)CC(=O)[C@H]1CC=CCCCC(O)=O	5OP	(5e,13e)-11-hydroxy-9,15-dioxoprosta-5,13-dien-1-oic acid
COc1ccc(Nc2cc3c(cccc3c4cnn(C)c4)cn2)c(OC)c1	5OQ	~{n}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine
Oc1ccc(cc1)c2nc3ccc(O)cn3c2I	5OR	2-(4-hydroxyphenyl)-3-iodanyl-imidazo[1,2-a]pyridin-6-ol
Oc1ccc(c(Cl)c1)c2cocc2c3ccc(O)cc3Cl	5OS	3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol
N[S](=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)cc1	5OT	1-(3-iodanylphenyl)-3-(4-sulfamoylphenyl)thiourea
CCn1cnc2N(Cc3ccc(Cl)cc3)C(=O)NC(=O)c12	5OU	3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2N[S](=O)(=O)O[C@@H]12	5OV	(3ar,4s,5s,6r,7r,7as)-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3a,4,5,6,7,7a-hexahydro-3h-benzo[d][1,2,3]oxathiazole-4,5,6-triol
Cc1ncc(CO[P](O)(O)=O)c(c1O)C(NCCCC[C@H](N)C(O)=O)=N[C@@H](CS)C(O)=O	5OW	(2~{s})-2-azanyl-6-[[(~{z})-~{c}-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-~{n}-[(2~{r})-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]carbonimidoyl]amino]hexanoic acid
CC/C=C\C\C=C/C\C=C/C\C=C/CC\C=C\CC(=O)CCCC(O)=O	5OX	(7e,11z,14z,17z,20z)-5-oxotricosa-7,11,14,17,20-pentaenoic acid
N[C@@H](CCC[P](O)(O)=O)C(O)=O	5OY	5-phosphono-l-norvaline
CC(C)C=O	5OZ	2-methylpropanal
C[C@@H](CCO)[C@@H]1NC(=O)/C(NC1=O)=C/[C@@](C)(O)CO	5P0	(3z,6s)-3-[(2r)-2-methyl-2,3-bis(oxidanyl)propylidene]-6-[(2s)-4-oxidanylbutan-2-yl]piperazine-2,5-dione
Oc1ccc(cc1)c2nc3ccc(O)cn3c2C(F)(F)F	5P1	2-(4-hydroxyphenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyridin-6-ol
CCN1CC(C1)n2nccc2c3cc(ccc3Oc4ccc(cc4C#N)[S](=O)(=O)Nc5sncn5)C(F)(F)F	5P2	3-cyano-4-[2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-~{n}-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
OC(=O)c1cc(cc(Cl)c1O)c2ccccc2	5P3	5-chloro-4-hydroxybiphenyl-3-carboxylic acid
CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)c3occc3	5P4	propan-2-yl ~{n}-[(2~{s},4~{r})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{h}-quinolin-4-yl]carbamate
CCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC	5P5	(2r)-3-{[(s)-hydroxy{[(1r,2r,3r,4r,5s,6r)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate
CC(C)C[C@H](N)c1cc(C#N)c2cc(ccc2n1)c3ccncc3	5P6	2-[(1s)-1-amino-3-methylbutyl]-6-(pyridin-4-yl)quinoline-4-carbonitrile
OC[C@H]1C[C@@H](Nc2ncnc3ccccc23)[C@H](O)[C@@H]1O	5P7	(1s,2r,3r,5r)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol
C[C@H]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)cc14)nn(C)c3C#N	5P8	(10r)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2h-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile
Clc1ccc(NC(=O)[C@@H]2CC(=O)c3ccccc23)nc1	5P9	n-(5-chloropyridin-2-yl)-3-oxo-2,3-dihydro-1h-indene-1-carboxamide
Cc1ncc(CO[P](O)(O)=O)c(CNC2(CC2)C(O)=O)c1O	5PA	n-[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-y-lmethyl]-1-amino-cyclopropanecarboxylic acid
Clc1ccc(cc1)C(=O)CSC2=NNC(=O)N2c3ccc(OCc4ccccc4)cc3	5PB	4-[4-(benzyloxy)phenyl]-5-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-2,4-dihydro-3h-1,2,4-triazol-3-one
CC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N	5PC	5(1-propynyl)-2'-deoxycytidine-5'-monophosphate
CC(C)(CO[PH](O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS	5PD	(r)-3-hydroxy-4-((3-((2-mercaptoethyl)amino)-3-oxopropyl)amino)-2,2-dimethyl-4-oxobutyl hydrogen phosphonate
COc1cc(ccc1O)[C@H]2SCC(=O)N2Cc3ccccn3	5PE	(2r)-2-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-4-one
O[C@H](C[C@@H]1n2cncc2c3cccc(F)c13)C4CCCCC4	5PF	(1~{r})-1-cyclohexyl-2-[(5~{s})-6-fluoranyl-5~{h}-imidazo[1,5-b]isoindol-5-yl]ethanol
CN[C@H](C(O)=O)c1ccc(O)cc1	5PG	(2s)-(4-hydroxyphenyl)(methylamino)ethanoic acid
CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CCCCN[S](=O)(=O)c1ccc(O)c(c1)C(O)=O)c2ccccc2	5PH	5-[5-(1-carboxymethyl-2-oxo-propylcarbamoyl)-5-phenyl-pentylsulfamoyl]-2-hydroxy-benzoic acid
CCCOc1ccc2[nH]cc(C[C@@H](N[S](=O)(=O)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N)c2c1	5PI	n-(ethylsulfonyl)-5-propoxy-l-tryptophyl-n~1~-{4-[amino(imino)methyl]benzyl}-l-glutamamide
Fc1cccc2c3cncn3[C@@H](CC(=O)C4CCCCC4)c12	5PJ	1-cyclohexyl-2-[(5~{s})-6-fluoranyl-5~{h}-imidazo[1,5-b]isoindol-5-yl]ethanone
O[C@H](C[C@@H]1n2cncc2c3ccccc13)C4CCCCC4	5PK	(1~{r})-1-cyclohexyl-2-[(5~{s})-5~{h}-imidazo[1,5-b]isoindol-5-yl]ethanol
CCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)O[P](O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C	5PL	(1r,4s,6r)-6-({[2-(acetylamino)-2-deoxy-alpha-d-glucopyranosyl]oxy}methyl)-4-hydroxy-1-{[(15-methylhexadecanoyl)oxy]methyl}-4-oxido-7-oxo-3,5-dioxa-8-aza-4-phosphaheptacos-1-yl 15-methylhexadecanoate
S(c1ccc(cc1)N=Cc2ccccn2)c3ccc(cc3)N=Cc4ccccn4	5PM	4,4'-sulfanediylbis{n-[(1e)-pyridin-2-ylmethylidene]aniline}
Cc1ncc2C(=O)OCc2c1O	5PN	7-hydroxy-6-methylfuro[3,4-c]pyridin-3(1h)-one
CCCCCc1ccc(Oc2ccccc2)c(O)c1	5PP	5-pentyl-2-phenoxyphenol
C[n+]1cn([C@@H]2O[C@H](CNC3=C(O)C(=O)C3=O)[C@@H](O)[C@H]2O)c4N=C(N)NC(=O)c14	5PQ	3-[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{h}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-4-oxidanyl-cyclobut-3-ene-1,2-dione
Cc1ncc(C(O)=O)c(CO)c1O	5PR	5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylic acid
Fc1cccc(c1)c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2	5PS	(r)-n-(3-(1h-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide
Cc1ccccc1NC(=O)c2cccc(C(=O)Nc3ccc(F)cc3)c2F	5PT	2-fluoranyl-n1-(4-fluorophenyl)-n3-(2-methylphenyl)benzene-1,3-dicarboxamide
ONC(=O)CC[C@H](Cc1ccc(cc1)C(O)=O)C(O)=O	5PU	4-[(2~{r})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-pentyl]benzoic acid
OC(=O)CCCCc1ccccc1	5PV	5-phenylvaleric acid
CC(=O)Nc1sc2cc(ccc2n1)[N+]([O-])=O	5PW	n-(6-nitro-1,3-benzothiazol-2-yl)ethanamide
Oc1ccc2N(CN[S](=O)(=O)c2c1)C3CC3	5PX	4-cyclopropyl-3,4-dihydro-7-hydroxy-2h-1,2,4-benzothiadiazine 1,1-dioxide
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1	5PY	1-(2'-deoxy-5'-o-phosphono-beta-d-erythro-pentofuranosyl)-5-methylpyrimidin-2(1h)-one
Cc1ccccc1CN2C(=N)N(C[C@H](O)c3ccc(Cl)c(Cl)c3)c4ccccc24	5PZ	(1~{r})-2-[2-azanylidene-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol
Oc1cccc2ncccc12	5Q0	quinolin-5-ol
ONC(=O)CC[C@@H](Cc1ccc(cc1)C(O)=O)C(O)=O	5Q1	4-[(2~{s})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-pentyl]benzoic acid
CN1CCN(CC1)c2ccc(NC(=O)C3=C(NCCc4ccc(Cl)cc4)C=CNC3=O)cc2	5Q2	4-[2-(4-chlorophenyl)ethylamino]-~{n}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{h}-pyridine-3-carboxamide
CN1CCN(CC1)c2ccc(NC(=O)C3=C(Nc4ccnc(N)n4)C=CNC3=O)cc2	5Q3	4-[(2-azanylpyrimidin-4-yl)amino]-~{n}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{h}-pyridine-3-carboxamide
COc1ccccc1NC2=C(C(=O)NC=C2)C(=O)Nc3ccc(cc3)N4CCN(C)CC4	5Q4	4-[(2-methoxyphenyl)amino]-~{n}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{h}-pyridine-3-carboxamide
Cc1ccccc1NC(N)=S	5Q5	1-(2-methylphenyl)thiourea
Oc1cccc(c1O)C(=O)c2cccc(n2)c3cccc(O)c3F	5Q6	[2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone
CC(C)Cc1oc(N)c(n1)C#N	5Q7	5-azanyl-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
Nc1oc(Cc2ccccc2)nc1C#N	5Q8	5-azanyl-2-(phenylmethyl)-1,3-oxazole-4-carbonitrile
CN(Cc1c(Cl)cccc1Cl)C(C)=O	5Q9	~{n}-[[2,6-bis(chloranyl)phenyl]methyl]-~{n}-methyl-ethanamide
OCC(=O)NCc1c(Cl)cccc1Cl	5QA	~{n}-[[2,6-bis(chloranyl)phenyl]methyl]-2-oxidanyl-ethanamide
COc1cccc(OC)c1CNC(C)=O	5QB	~{n}-[(2,6-dimethoxyphenyl)methyl]ethanamide
Nc1noc2ccc(cc12)n3nc(c4CCN(C(=O)c34)c5ccc(cc5)c6ccccc6CN7CC[C@@H](O)C7)C(F)(F)F	5QC	1-(3-amino-1,2-benzisoxazol-5-yl)-6-(2'-{[(3r)-3-hydroxypyrrolidin-1-yl]methyl}biphenyl-4-yl)-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7h-pyrazolo[3,4-c]pyridin-7-one
CC(=O)NCc1c(Cl)cccc1Cl	5QD	~{n}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide
C[C@@H]1CN(C[C@H](C)O1)c2nc(SCCc3ccc(NC(C)=O)cc3)c(C#N)c4CC(C)(C)OCc24	5QE	~{n}-[4-[2-[[5-cyano-8-[(2~{s},6~{r})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]ethanamide
COCCN1CCN(CC1)c2nc(SCCc3ccc(OC)c(OC)c3)c(C#N)c4CC(C)(C)OCc24	5QF	6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CC1(C)Cc2c(CO1)c(nc(SCCc3ccccc3)c2C#N)N4CCOCC4	5QG	3,3-dimethyl-8-morpholin-4-yl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
O[C@@H](CNC(=O)c1cccc(c1)c2ccccn2)CN3CCc4ccccc4C3	5QH	~{n}-[(2~{s})-3-(3,4-dihydro-1~{h}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-pyridin-2-yl-benzamide
CC(C)C[C@@H](N)C(=O)Nc1ccc(c2ocnc2)c(OC(F)F)c1	5QI	n-[3-(difluoromethoxy)-4-(1,3-oxazol-5-yl)phenyl]-d-leucinamide
Cn1cnc2ccc(cc12)c3ccnc(NC[C@H](O)CN4CCc5ccccc5C4)c3	5QJ	(2~{s})-1-(3,4-dihydro-1~{h}-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyridin-2-yl]amino]propan-2-ol
O[C@H](CNC(=O)COc1cccc2cccnc12)CN3CCc4ccccc4C3	5QK	~{n}-[(2~{r})-3-(3,4-dihydro-1~{h}-isoquinolin-2-yl)-2-oxidanyl-propyl]-2-quinolin-8-yloxy-ethanamide
O[C@@H](CNC(=O)c1cccc(NC2CCOCC2)c1)CN3CCc4ccccc4C3	5QL	~{n}-[(2~{s})-3-(3,4-dihydro-1~{h}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-(oxan-4-ylamino)benzamide
OCC#Cc1ccc2ccncc2c1	5QM	3-(isoquinolin-7-yl)prop-2-yn-1-ol
CCOc1ccc(cc1NC(=O)c2ccc(OCCN3CCN=CC3)c(c2)C(=O)OC)C(C)=O	5QN	methyl 2-[2-(3,5-dihydro-2~{h}-pyrazin-4-yl)ethoxy]-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]benzoate
C[C@H]\1Nc2nc3c(cccc3c4[nH]c5[C@H](CNC(=O)c5c4)C\C=C\1)nc2C	5QO	 macrocyclic quinoxaline-pyrrolodihydropiperidinone
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C[C@@H](O)[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	5QP	(1r,2r,3s,5r,6s)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl alpha-d-glucopyranoside
Fc1ccc(cc1)c2cnc3nnc(n3n2)C(F)(F)c4ccc5ncccc5c4	5QQ	6-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
CN1C=C(C=CC1=O)C(=O)Nc2cccc(c2)C(O)=O	5QR	3-[(1-methyl-6-oxidanylidene-pyridin-3-yl)carbonylamino]benzoic acid
CC(C)(O)CNc1ncc(c(CC2CC2)n1)c3ccnc(Nc4ccncc4)n3	5QS	1-[[4-(cyclopropylmethyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]pyrimidin-2-yl]amino]-2-methyl-propan-2-ol
CC(C)(C)COC(=O)CNC1=NNC(=O)NC1=S	5QT	2,2-dimethylpropyl 2-[(3-oxidanylidene-5-sulfanylidene-2~{h}-1,2,4-triazin-6-yl)amino]ethanoate
Cc1onc(C)c1[C@@H]2C[C@H](N[C@@H](N)S2)c3cc(c(F)cc3F)c4cncnc4	5QU	(2~{r},4~{s},6~{s})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine
Cc1onc(C)c1[C@@H]2C[C@](C)(N=C(N)S2)c3cc(c(F)cc3F)c4cncnc4	5QV	(4~{s},6~{s})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
C[C@@H](CNC(=O)c1ccc2SCCC(=O)Nc2c1)N3CCOCC3	5QW	~{n}-[(2~{s})-2-morpholin-4-ylpropyl]-4-oxidanylidene-3,5-dihydro-2~{h}-1,5-benzothiazepine-7-carboxamide
CN1C(=O)CNc2ccccc12	5QX	1-methyl-3,4-dihydroquinoxalin-2-one
C[C@@H]1Nc2ccccc2NC1=O	5QY	(3~{s})-3-methyl-3,4-dihydro-1~{h}-quinoxalin-2-one
CN(C)C(=O)c1cccc(c1)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4	5QZ	5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid
CC(C)(C)c1ccc(cc1)C(O)=O	5R0	4-~{tert}-butylbenzoic acid
COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)c3ccc(C(O)=O)c(OC)c3	5R1	4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid
CCc1nc2ccc(OC)cc2nc1O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC/C=C/[C@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6CC6)NC(=O)OC(C)(C)C	5R2	2-methyl-2-propanyl {(2r,6s,12z,13as,14ar,16as)-14a-[(cyclopropylsulfonyl)carbamoyl]-2-[(3-ethyl-7-methoxy-2-quinoxalinyl)oxy]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclop ropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
CN(C)CCCNC(=O)CCNC(=O)c1nc(NC(=O)CCNC(=O)c2cc(NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nccn5C)cn4C)cn3C)cn2C)cn1C	5R3	~{n}-[3-[3-(dimethylamino)propylamino]-3-oxidanylidene-propyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]imidazol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]imidazole-2-carboxamide
CC(=O)N(CC#Cc1cccc(c1)C(N)=O)C[C@H]2C[C@H]([C@H](O)[C@@H]2O)n3ccc4c(Cl)ncnc34	5R4	3-[3-(acetyl{[(1r,2r,3s,4r)-4-(4-chloro-7h-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)prop-1-yn-1-yl]benzamide
COC(=O)[C@@H](N)CO	5R5	methyl l-serinate
COC(=O)[C@@H]1c2cc3C(=O)c4c5O[C@H]6C[C@@H]([C@H](O)[C@](C)(O6)c5cc(O)c4C(=O)c3c(O)c2[C@H](C[C@]1(C)O)O[C@H]7C[C@H](O)[C@@H](O)[C@H](C)O7)N(C)C	5R6	nogalamycin ro
C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@H](S[C@@H]2CN[C@H](CN[S](N)(=O)=O)C2)[C@@H]1C)C(O)=O	5R7	(2~{s},3~{r})-3-methyl-2-[(2~{s},3~{r})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3~{s},5~{s})-5-[(sulfamoylamino)meth yl]pyrrolidin-3-yl]sulfanyl-3,4-dihydro-2~{h}-pyrrole-5-carboxylic acid
CN1CCCN(CC1)Cc2ccc(CN)cc2	5R8	[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine
CN1CCCN(CC1)Cc2ccc3ncccc3c2	5R9	6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline
CN1CCCN(CC1)Cc2ccc(cc2)c3ccc(CN4CCCN(C)CC4)cc3C#N	5RA	5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile
CCC[C@@H]1CCCCN1C(=O)c2cccc(c2)c3cccc(c3)n4ncc(C(O)=O)c4[C@@H]5C[C@H]5c6cn(C)nn6	5RB	5-[(1~{r},2~{r})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]-1-[3-[3-[(2~{r})-2-propylpiperidin-1-yl]carbonylphenyl]phenyl]pyrazole-4-carboxylic acid
CCc1sc(cc1c2cnn3cc(cnc23)C(F)(F)F)C(=O)N[C@@H]4[C@H](N)CCCC4(F)F	5RC	~{n}-[(1~{r},6~{r})-6-azanyl-2,2-bis(fluoranyl)cyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
CCCCNCc1ccc(cc1)[S](N)(=O)=O	5RD	4-(butylaminomethyl)benzenesulfonamide
C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)Cc2cccc(O)c2)c3ccccc3	5RE	(2~{s})-3-(4-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethanoylamino]-~{n}-[(1~{s})-1-phenylethyl]propanamide
COc1ccc(CC(=O)N[C@@H](Cc2ccccc2Br)C(=O)N[C@@H](C)c3ccccc3)cc1	5RF	(2~{s})-3-(2-bromophenyl)-2-[2-(4-methoxyphenyl)ethanoylamino]-~{n}-[(1~{s})-1-phenylethyl]propanamide
Nc1ccc(F)cc1C(O)=O	5RG	2-amino-5-fluorobenzoic acid
C[C@@H]1CCC[C@@H](O)\C=C\C(=O)O[C@]23[C@@H](/C=C/C1)[C@H](O)C(=C)[C@@H](C)[C@H]2[C@H](Cc4ccccc4)NC3=O	5RH	cytochalasin b
CNC(=O)c1ccccc1Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2	5RI	n-methyl-2-[[4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl]amino]benzamide
Cc1ccccc1CN2N=Nc3ccc(c(C)c3C2=O)C(=O)[C@@H]4[C@@H](O)CCCC4=O	5RJ	5-methyl-3-[(2-methylphenyl)methyl]-6-[(1~{r},2~{s})-2-oxidanyl-6-oxidanylidene-cyclohexyl]carbonyl-1,2,3-benzotriazin-4-one
Cc1cc(ccc1NCc2ccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)c4occc4	5RK	(2r,3r,4r,5s)-1-[(4-{[4-(furan-2-yl)-2-methylanilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CN1CCc2cccc3c2[C@@H]1Cc4ccc(O)c(O)c34	5RL	6-methyl-5,6,6~{a},7-tetrahydro-4~{h}-dibenzo[de,g]quinoline-10,11-diol
CCCOc1cc(ccc1OC)[C@]2(C)CNC(=O)O2	5RM	(5r)-5-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-oxazolidin-2-one
CC(=O)c1c[nH]c2ccccc12	5RN	1-(1~{h}-indol-3-yl)ethanone
CC(=O)c1c[nH]c2c(C)cccc12	5RO	1-(7-methyl-1~{h}-indol-3-yl)ethanone
OCC(=O)[C@H](O)[C@H](O)CO[P](O)(O)=O	5RP	ribulose-5-phosphate
CCCC[C@@H]1CCCN1C(=O)[C@H]2CCC[C@H](C2)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5	5RQ	1-[3-[(1~{r},3~{s})-3-[(2~{r})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
CC[C@@H]1C[C@]1(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)Oc3nc4cc(OC)ccc4nc3CC)C(=O)N[S](=O)(=O)C5CC5	5RS	~{tert}-butyl ~{n}-[(2~{s})-1-[(2~{s},4~{r})-2-[[(1~{r},2~{r})-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxy-quinoxalin-2-yl)oxy-pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
Cn1ccc2c1cccc2[S](=O)(=O)N(CC(F)(F)F)c3ccc4N(CCCc4c3)C(=O)c5sccc5	5RT	1-methyl-~{n}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{h}-quinolin-6-yl)-~{n}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide
NC1=Nc2[nH]c(SCc3ccccc3F)nc2C(=O)N1	5RU	2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one
NC1=NC(=O)c2nc([nH]c2N1)SCc3ccccc3C#N	5RV	2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile
NC1=Nc2nc([nH]c2C(=O)N1)SCc3ccc(F)cc3	5RW	2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
NC1=Nc2[nH]c(SCc3ccc(Cl)cc3)nc2C(=O)N1	5RX	2-azanyl-8-[(4-chlorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one
NC1=Nc2[nH]c(SCc3ccc(cc3F)C#N)nc2C(=O)N1	5RY	4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile
NC1=Nc2[nH]c(SCC(=O)c3ccc(Br)cc3)nc2C(=O)N1	5RZ	2-azanyl-8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-1,9-dihydropurin-6-one
CC(C)[C@H](N)C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	5S4	[(3~{r})-4-[[3-[2-[[(2~{s})-2-azanyl-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
COc1cc(C)c(CNC[C@@H](NC(=O)c2cc(C)on2)c3ccccc3)cc1C	5S5	~{n}-[(1~{s})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-phenyl-ethyl]-5-methyl-1,2-oxazole-3-carboxamide
COc1cc(C)c(CNC[C@@H](NC(=O)c2cc(C)on2)c3ccc(cc3)C#CCO)cc1C	5S6	~{n}-[(1~{s})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-[4-(3-oxidanylprop-1-ynyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(N)nc23	5S7	(2~{r},3~{r},4~{s},5~{s})-2-[2,6-bis(azanyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
COc1ccc(cc1[S](O)(O)Nc2ccc(O)cc2)c3sc(NC(=O)C4CCCC4)nc3C	5S8	~{n}-[5-[3-[[(4-hydroxyphenyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-4-methoxy-phenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
Cn1nccc1C(=O)Nc2ccc(F)cc2F	5S9	~{n}-[2,4-bis(fluoranyl)phenyl]-2-methyl-pyrazole-3-carboxamide
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]3C=C(CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O	5SA	acarbose derived pentasaccharide
CC(=O)Nc1ccc(c2c[nH]nc2)c3cccnc13	5SB	~{n}-[5-(1~{h}-pyrazol-4-yl)quinolin-8-yl]ethanamide
Cc1ccccc1c2cc(NCc3ccc[n+]([O-])c3)n4ncc(Br)c4n2	5SC	3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O	5SD	5alpha-androstan-3,17-dione
C[Se]C1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N	5SE	2'-deoxy-5-(methylselanyl)cytidine 5'-(dihydrogen phosphate)
COc1cc(OC)cc(c1)N(CCNC(C)C)c2ccc3ncc(nc3c2)c4cnn(C)c4	5SF	~{n}'-(3,5-dimethoxyphenyl)-~{n}'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-~{n}-propan-2-yl-ethane-1,2-diamine
Oc1cccc2cnccc12	5SG	isoquinolin-5-ol
c1ccc(cc1)c2ccncc2	5SH	4-phenylpyridine
Cc1ccc2C(=S)N(C=Cc2c1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3	5SI	2-{2-deoxy-5-o-[(r)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-d-erythro-pentofuranosyl}-6-methylisoquinoline-1(2h)-thione
CCOC(=O)c1ccc2N[C@H](C)C(=O)Nc2c1	5SJ	ethyl (2~{r})-2-methyl-3-oxidanylidene-2,4-dihydro-1~{h}-quinoxaline-6-carboxylate
CC[C@@H](C)Nc1nc2ccccc2n3c(C)nnc13	5SK	~{n}-[(2~{r})-butan-2-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
Cc1ccc(Cc2noc(n2)[C@H]3CC[C@@H](C3)Nc4ncnc5[nH]ncc45)cc1	5SL	~{n}-[(1~{s},3~{s})-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]-1~{h}-pyrazolo[3,4-d]pyrimidin-4-amine
Cc1nccn1Cc2cc(cnn2)c3ccc(F)c(c3)C(F)F	5SM	5-[3-[bis(fluoranyl)methyl]-4-fluoranyl-phenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine
Cc1cc2nnc(C)n2c3ccccc13	5SN	1,5-dimethyl-[1,2,4]triazolo[4,3-a]quinoline
COC[C@H]/1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]4COC(C)(C)O[C@H]4[C@H](O)[C@H]3O)C5=C(CC[C@]5(C)\C=C/12)C(C)C	5SO	fusicoccin a-thf derivative
OCC(=O)[C@@H](O)[C@H](O)CO[P](O)(O)=O	5SP	5-o-phosphono-d-xylulose
N[C@@H](Cc1c[nH]cn1)C2=NC(=C\c3ccc(O)cc3)/C(=O)N2CC(O)=O	5SQ	2-[2-[(1s)-1-azanyl-2-(1h-imidazol-4-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)([O-])=O)sc2C(O)=O)c(N)n1	5SR	[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-carboxy-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] hydrogen phosphate
NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3cc(ccn3)c4ccc5[nH]nc(O)c5c4	5SS	4-(aminomethyl)-~{n}-[(1~{s})-1-[4-(3-oxidanyl-1~{h}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide
COC(=O)Nc1ccc(cc1)c2ccnc(c2)[C@H](Cc3ccccc3)NC(=O)[C@H]4CC[C@H](CN)CC4	5ST	methyl ~{n}-[4-[2-[(1~{s})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
COC(=O)Nc1ccc(cc1)c2ccnc(c2)[C@H](Cc3ccccc3)NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5	5SU	methyl ~{n}-[4-[2-[(1~{s})-1-[[(~{e})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
CCCCCCCCCCCCCCCCCCCCO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	5SV	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl icosyl hydrogen phosphate
COc1cc(cc(OC)c1CN(C)C)C2=CN(C)C(=O)c3cnccc23	5SW	4-[4-[(dimethylamino)methyl]-3,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one
CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCC2=Cc3ccccc3OC2=O)[C@H]1OC(C)=O	5SY	[(2~{s},3~{r},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-2-methoxy-5-oxidanyl-4-[(2-oxidanylidenechromen-3-yl)methoxy]oxan-3-yl] ethanoate
C[C@@H](N1C=Cc2ncccc2C1=O)c3nnc4n3cc(cc4F)c5onc(C)c5	5SZ	6-[(1~{r})-1-[8-fluoranyl-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one
CNCc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3	5T0	3-[1-[4-(methylaminomethyl)phenyl]piperidin-4-yl]-1-pyrrolidin-1-yl-propan-1-one
COCCOc1cnc2C=CN([C@H](C)c3nnc4n3cc(cc4F)c5cnn(C)c5)C(=O)c2c1	5T1	6-[(1~{r})-1-[8-fluoranyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one
FC(F)(F)c1cccc(NC(=O)c2ccccc2NCc3ccncc3)c1	5T2	2-(pyridin-4-ylmethylamino)-~{n}-[3-(trifluoromethyl)phenyl]benzamide
CCN(CCCC[C@H](N)C(O)=O)C(C)C	5T3	n~6~-ethyl-n~6~-propan-2-yl-l-lysine
O=C(NCC1CCN(CC1)c2ncccn2)N3CCCC3	5T4	~{n}-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide
NC1=N[C@@](CO1)([C@@H]2C[C@H]2C(=O)c3cncc(Cl)c3)c4ccc(OC(F)F)cc4	5T5	[(1~{r},2~{r})-2-[(4~{s})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{h}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone
Cc1cc(ccc1OC(F)F)[C@]2(COC(=N2)N)c3cccc(c3)c4cncc(Cl)c4	5T6	(4~{s})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{h}-1,3-oxazol-2-amine
C[C@@]1(N=C(N)OCC1(F)F)[C@@H]2C[C@H]2C(=O)Nc3cccc4cc(Cl)cnc34	5T7	(1~{r},2~{r})-2-[(4~{r})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{h}-1,3-oxazin-4-yl]-~{n}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide
C[C@]1(COCC(=N1)N)c2cccc(Nc3cccc4cc(Cl)cnc34)c2	5T8	(5~{r})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
COc1ccc(c(Cl)c1)[S](O)(O)[C@@H]2C[C@H](N(C2)C(=O)C3(CNC3)c4ccc(Cl)cn4)C(=O)NC5(CC5)C=N	5T9	(2~{s},4~{r})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{n}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
NCc1cccc(OC[C@@H]2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)c1	5TA	(5~{s})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one
CNCc1ccc(cc1)N2CCCN(C2)C(=O)CCC3CCCC3	5TB	3-cyclopentyl-1-[3-[4-(methylaminomethyl)phenyl]-1,3-diazinan-1-yl]propan-1-one
O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)NCc3ccc(cc3)N4CCCCC4	5TC	3-[1-(4-cyanophenyl)piperidin-4-yl]-~{n}-[(4-piperidin-1-ylphenyl)methyl]propanamide
O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)N3CCCC3	5TD	4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]benzenecarbonitrile
O=C(CCC1CCCC1)Nc2cccc(c2)N3CCCCC3	5TE	3-cyclopentyl-~{n}-(3-piperidin-1-ylphenyl)propanamide
CC(C)Nc1ccc2nnc([C@@H](C)c3c[nH]c4ncccc34)n2n1	5TF	(s)-3-(1-(1h-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-n-isopropyl-(1,2,4)triazolo(4,3-b)pyridazin-6-amine
CN(Cc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3)C(=O)OC(C)(C)C	5TG	~{tert}-butyl ~{n}-methyl-~{n}-[[4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]phenyl]methyl]carbamate
OC[C@H]1O[C@H](O)[C@H](O[S](O)(=O)=O)[C@@H](O)[C@@H]1OSO	5TH	[(2s,3r,4s,5s,6r)-6-(hydroxymethyl)-2,4-bis(oxidanyl)-5-oxidanylsulfanyloxy-oxan-3-yl] hydrogen sulfate
COc1ccc(\C=C\C=C2C(=O)NC(=O)NC2=O)cc1	5TI	5-[3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O[S](O)(=O)=O)[C@@H]1OSO	5TJ	[(2r,3r,4r,5r,6s)-2-(hydroxymethyl)-5,6-bis(oxidanyl)-3-oxidanylsulfanyloxy-oxan-4-yl] hydrogen sulfate
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OSO	5TK	(2s,3r,4r,5s,6r)-6-(hydroxymethyl)-5-oxidanylsulfanyloxy-oxane-2,3,4-triol
NC(=O)c1cc(cc(c1N)c2ccc(cc2)[S](N)(=O)=O)c3ccccc3	5TL	2-azanyl-5-phenyl-3-(4-sulfamoylphenyl)benzamide
OC[C@H]1O[C@H](O)[C@H](O[S](O)(=O)=O)[C@@H](OSO)[C@@H]1O	5TM	[(2s,3r,4s,5r,6r)-6-(hydroxymethyl)-2,5-bis(oxidanyl)-4-oxidanylsulfanyloxy-oxan-3-yl] hydrogen sulfate
CCCOc1cc2c(cc1c3cc(\C=C\C(O)=O)ccc3O)C(C)(C)CCC2(C)C	5TN	(2e)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]acrylic acid
O=C(CCC1CCCC1)N2CCCC2	5TO	3-cyclopentyl-1-pyrrolidin-1-yl-propan-1-one
O=C(CC[C@H]1CCCCN1)c2sccn2	5TP	3-[(2r)-piperidin-2-yl]-1-(1,3-thiazol-2-yl)propan-1-one
OC(=O)CCCN1CCC2=C(C1)c3ccc(F)cc3C(=O)N2	5TQ	4-(8-fluoranyl-6-oxidanylidene-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-2-yl)butanoic acid
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC/C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO[P](O)(O)=O	5TR	[(2~{e},6~{e},10~{e},14~{e},18~{z},22~{e},26~{z},30~{e},34~{e},38~{e})-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] dihydrogen phosphate
O[S](=O)(=O)c1sc(cc1)c2oncc2	5TS	5-(1,2-oxazol-5-yl)thiophene-2-sulfonic acid
CNCc1ccc(cc1)N2CCCCC2	5TT	~{n}-methyl-1-(4-piperidin-1-ylphenyl)methanamine
CN1C=C(C=C(C)C1=O)c2ccc(cc2)C(N)=O	5TU	4-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)benzamide
Fc1ccc(cc1)[C@@H](Cn2ccnc2)OC(=O)c3cc(Cl)cc(Cl)c3	5TV	(1s)-1-(4-fluorophenyl)-2-(1h-imidazol-1-yl)ethyl 3,5-dichlorobenzoate
C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC5OC(C(O)C5O[P](O)(O)=O)n6cnc7c(N)ncnc67	5TW	3-oxo-23,24-bisnorchol-4-en-22-oyl-coa
C[C@@]1(C[C@H](O)N(O)C1=O)[P](O)(O)=O	5TX	((3s,5s)-1,5-dihydroxy-3-methyl-2-oxopyrrolidin-3-yl)phosphonic acid
CN(C)c1ncc2C(=O)N(C)C=Cc2n1	5TY	2-(dimethylamino)-6-methyl-pyrido[4,3-d]pyrimidin-5-one
Nc1scc(n1)c2cc(ccn2)C(O)=O	5TZ	2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxylic acid
COC(=O)[C@@H](N)CSC/C=C(C)/CC\C=C(C)\CCC=C(C)C	5U0	s-farnesyl-l-cysteine methyl ester
CC(C)Oc1nc2[nH]c(N)n[n+]2cc1C	5U1	2-amino-6-methyl-5-(propan-2-yloxy)-3h-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
COc1cc(cc(OC)c1CN2CC(O)C2)C3=CN(C)C(=O)C(=C3)C	5U2	5-[3,5-dimethoxy-4-[(3-oxidanylazetidin-1-yl)methyl]phenyl]-1,3-dimethyl-pyridin-2-one
CC(C)[C@H](C)N1C=C(c2cc(n(C)n2)C(C)(C)O)c3[nH]nc(N)c3C1=O	5U3	3-azanyl-5-[(2~{s})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{h}-pyrazolo[4,3-c]pyridin-4-one
Cn1ccc(n1)C2=CN(C(=O)c3c(N)n[nH]c23)c4ccccc4C	5U4	3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{h}-pyrazolo[4,3-c]pyridin-4-one
CCNC(=O)C#Cc1ccc\2c(NC(=O)C\2=C(\Nc3ccc(CN(C)C)cc3)c4ccccc4)c1	5U5	3-[(3~{z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{h}-indol-6-yl]-~{n}-ethyl-prop-2-ynamide
COc1cc(c(OC)cc1CN(C)C)C2=CN(C)C(=O)c3cnccc23	5U6	4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one
CNC(=O)c1cc(cc(c1)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)C(=O)NC	5U7	5-[4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{n}1,~{n}3-dimethyl-benzene-1,3-dicarboxamide
CN(CCc1cnn(c1)c2nccc3C(=O)NC=Nc23)Cc4ccc(F)cc4	5U8	8-[4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]pyrazol-1-yl]-3~{h}-pyrido[3,4-d]pyrimidin-4-one
CC(=O)c1csc(NC(=O)C2C[NH2+]C2)n1	5U9	~{n}-(4-ethanoyl-1,3-thiazol-2-yl)azetidin-1-ium-3-carboxamide
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](COC(O)=O)O3	5UA	5'-o-carboxy-2'-deoxyadenosine
O=C1NC=Nc2c1ccnc2c3cscn3	5UB	8-(1,3-thiazol-4-yl)-3~{h}-pyrido[3,4-d]pyrimidin-4-one
ClC1=CNC(=O)NC1=O	5UC	5-chloropyrimidine-2,4(1h,3h)-dione
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=C(F)C(=O)NC2=O	5UD	5-fluorouridine
C[C@@H]([NH3+])C(=O)Nc1scc(n1)C(C)=O	5UE	[(2~{r})-1-[(4-ethanoyl-1,3-thiazol-2-yl)amino]-1-oxidanylidene-propan-2-yl]azanium
CCCCCCC[C@H](O)CC(O)=O	5UF	(3~{s})-3-oxidanyldecanoic acid
CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCS	5UG	[(3~{s})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
COc1ccc(CC(O)=O)cc1c2ccccc2	5UH	2-(4-methoxy-3-phenyl-phenyl)ethanoic acid
CC(C)Oc1cccc(c1)c2cccc(n2)n3ncc(C(O)=O)c3C(F)(F)F	5UI	1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Clc1cc(Cl)cc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45	5UJ	8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{h}-pyrido[3,4-d]pyrimidin-4-one
OCC(=O)C[C@H](C(O)=O)C(=N)C(O)=O	5UK	2-imino,3-carboxy,5-oxo,6-hydroxy hexanoic acid 
Clc1ccc(CC2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45)cc1	5UL	8-[4-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{h}-pyrido[3,4-d]pyrimidin-4-one
N[S](=O)(=O)c1ccc(NC(=O)Cc2sccc2)c(F)c1	5UM	n-(2-fluoro-4-sulfamoylphenyl)-2-(thiophen-2-yl)acetamide
N[S](=O)(=O)c1ccc(NC(=O)Cc2sccc2)cc1	5UN	n-(4-sulfamoylphenyl)-2-(thiophen-2-yl)acetamide
Clc1ccc(cc1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45	5UO	8-[4-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{h}-pyrido[3,4-d]pyrimidin-4-one
NC(=O)c1ccnc(c1)c2csc(N)n2	5UP	2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxamide
C[C@@H](CCO)[C@@H]1NC(=O)[C@H](C[C@@](C)(O)CO)NC1=O	5UQ	(3s,6s)-3-((r)-2,3-dihydroxy-2-methylpropyl)-6-((s)-4-hydroxybutan-2-yl)piperazine-2,5-dione
FC(F)(F)c1cccc(c1)C(=O)O[C@H](Cn2ccnc2)c3ccc(Cl)cc3Cl	5UR	(1s)-1-(2,4-dichlorophenyl)-2-(1h-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate
CNC(=O)c1cccc(c1)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2	5US	3-[4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{n}-methyl-benzamide
CC1(CC1)c2cc(NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C)c(O)cc2Cl	5UT	1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
Fc1ccc(Nc2c3CCCCc3nc4cc(Cl)ccc24)cc1	5UU	6-chloranyl-~{n}-(4-fluorophenyl)-1,2,3,4-tetrahydroacridin-9-amine
Fc1ccc(Nc2c3CCCCc3nc4ccc(Cl)cc24)cc1Cl	5UV	7-chloranyl-~{n}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine
C1CC(CCN1)NCCC(c2ccccc2)c3ccccc3	5UW	~{n}-(3,3-diphenylpropyl)piperidin-4-amine
Fc1ccc(Nc2c3CCCCc3nc4cc(Cl)ccc24)cc1Cl	5UX	6-chloranyl-~{n}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine
COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]3CNCCO3	5UY	methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2~{r})-morpholin-2-yl]methylamino]pyridine-3-carboxylate
CCC[C@@H]1CCCCN1C(=O)c2cccc(c2F)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5	5UZ	5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{r})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid
OC(=O)c1ccnc(CNCc2occc2)c1	5V0	2-[(furan-2-ylmethylamino)methyl]pyridine-4-carboxylic acid
OC(=O)c1ccnc(CNCc2ccccc2)c1	5V1	2-[[(phenylmethyl)amino]methyl]pyridine-4-carboxylic acid
CN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C(=N)NC4CC[S](=O)(=O)CC4	5V2	n-[1,1-bis(oxidanylidene)thian-4-yl]-5-methyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide
O=C1N=CNc2c(CNCc3ccccc3)nccc12	5V3	8-[[(phenylmethyl)amino]methyl]-1~{h}-pyrido[3,4-d]pyrimidin-4-one
O[C@@H]1Cc2ccccc2[C@H]1O	5V4	(1~{r},2~{r})-2,3-dihydro-1~{h}-indene-1,2-diol
COc1ccc(CC(O)=O)cc1c2sccc2	5V5	2-(4-methoxy-3-thiophen-2-yl-phenyl)ethanoic acid
COc1ccc(CC(O)=O)cc1c2cscc2	5V6	2-(4-methoxy-3-thiophen-3-yl-phenyl)ethanoic acid
Nc1scc(n1)c2nccc3C(=O)NC=Nc23	5V7	8-(2-azanyl-1,3-thiazol-4-yl)-3~{h}-pyrido[3,4-d]pyrimidin-4-one
CNC(=O)c1c(oc2ccc(O)c(CN3CCCCC3)c12)c4ccc(O)cc4	5V8	2-(4-hydroxyphenyl)-~{n}-methyl-5-oxidanyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
C1CCC(CC1)NCc2ccc(cc2)c3cscc3	5V9	~{n}-[(4-thiophen-3-ylphenyl)methyl]cyclohexanamine
CNCc1cccc(c1)c2cscc2	5VA	~{n}-methyl-1-(3-thiophen-3-ylphenyl)methanamine
O=C1CC=CN1Cc2cccc(c2)c3cscc3	5VB	1-[(3-thiophen-3-ylphenyl)methyl]-3~{h}-pyrrol-2-one
OC(=O)[C@]1(CC[C@@H](CC1)Oc2cccc(Cl)c2F)Cc3cccc(Nc4sccn4)n3	5VC	4-(3-chloranyl-2-fluoranyl-phenoxy)-1-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]cyclohexane-1-carboxylic acid
COC(=O)[C@@H]1c2cc3C(=O)c4c(O)ccc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@@]1(C)O	5VD	methyl (1~{r},2~{r},4~{s})-2-methyl-2,4,5,7,10-pentakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1~{h}-tetracene-1-carboxylate
CNCc1ccc2C[C@H](CNC(N)=N)[C@@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)c2c1	5VE	~{n}'-[(1~{r},2~{r})-2-(carbamimidamidomethyl)-6-(methylaminomethyl)-2,3-dihydro-1~{h}-inden-1-yl]-~{n}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
CN(Cc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)Cc2c1)C(N)=N	5VF	~{n}'-[(1~{r},2~{r})-2-(carbamimidamidomethyl)-5-[[carbamimidoyl(methyl)amino]methyl]-2,3-dihydro-1~{h}-inden-1-yl]-~{n}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)Cc2c1	5VG	~{n}'-[(1~{r},2~{r})-2-(carbamimidamidomethyl)-5-(methylaminomethyl)-2,3-dihydro-1~{h}-inden-1-yl]-~{n}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
CN(Cc1ccc2C[C@H](CNC(N)=N)[C@@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)c2c1)C(N)=N	5VH	~{n}'-[(1~{r},2~{r})-2-(carbamimidamidomethyl)-6-[[carbamimidoyl(methyl)amino]methyl]-2,3-dihydro-1~{h}-inden-1-yl]-~{n}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
CCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCC=C	5VI	(2s)-2-azanyl-3-[[(2s)-3-butanoyloxy-2-dec-9-enoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid
O=[S]1(=O)Nc2ccccc2c3ccccc13	5VJ	6~{h}-benzo[c][1,2]benzothiazine 5,5-dioxide
CCOC(=O)CCc1ccc(c(O)c1)c2ccccc2O	5VK	ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate
Oc1ccccc1c2ccccc2O	5VL	2-(2-hydroxyphenyl)phenol
Clc1ccc2OC(=S)Nc2c1	5VM	5-chloranyl-3~{h}-1,3-benzoxazole-2-thione
CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O	5VN	caulophyllogenin
OC(=O)CCCCC(=O)c1ccccc1	5VO	6-oxidanylidene-6-phenyl-hexanoic acid
Oc1ccc(CNc2nc(Cl)nc3scc(c4ccccc4)c23)cc1	5VP	4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol
OCC=C	5VQ	2-propen-1-ol
CC(=O)NNC(=O)[C@@H]1CC[C@H](CN1C=O)NO[S](O)(=O)=O	5VR	[[(3~{r},6~{s})-6-(acetamidocarbamoyl)-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
CC1(C)NC(=O)c2ccc(cc2N1Cc3ccccc3)N4C(=O)Nc5ncccc45	5VS	2,2-dimethyl-7-(2-oxidanylidene-3~{h}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{h}-quinazolin-4-one
COc1ccc(CCNC(=O)[C@@H]2CCCN2C(=O)NCc3cccc4ccccc34)cc1	5VT	(2~{s})-~{n}2-[2-(4-methoxyphenyl)ethyl]-~{n}1-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide
Fc1ccc(NC(=O)N2CCCC2)c(F)c1	5VU	n-(2,4-difluorophenyl)pyrrolidine-1-carboxamide
NC(=O)C[C@H](NC(O)=O)C(O)=O	5VV	n-carbamoyl-l-asparagine
O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NO[C@H]2CCNC2	5VW	[[(3~{r},6~{s})-1-methanoyl-6-[[(3~{s})-pyrrolidin-3-yl]oxycarbamoyl]piperidin-3-yl]amino] hydrogen sulfate
CN(C)C(=O)c1cccc(c1)c2cccc(n2)n3ncc(C(O)=O)c3C(F)(F)F	5VX	1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2	5VY	2-methyl-~{n}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2	5VZ	~{n}-[2-chloranyl-5-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide
CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F	5W0	~{n}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide
CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F	5W1	~{n}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide
CN1CCC(CC1)NC(=O)c2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F	5W2	4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{n}-(1-methylpiperidin-4-yl)benzamide
COc1ccc(cc1[S](=O)(=O)NCCO)c2n3nc(Cl)cc(NCCNC(C)=O)c3nc2C	5W3	~{n}-[2-[[6-chloranyl-3-[3-(2-hydroxyethylsulfamoyl)-4-methoxy-phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethy l]ethanamide
CN1[C@@H](c2ccccc2)c3cc(ccc3C1=O)c4c(C)onc4C	5W4	(3~{s})-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3~{h}-isoindol-1-one
COC(=O)c1ccccc1CNC(=O)N2CCC[C@H]2C(=O)Nc3cccc(OC(F)(F)F)c3	5W5	methyl 2-[[[(2~{s})-2-[[3-(trifluoromethyloxy)phenyl]carbamoyl]pyrrolidin-1-yl]carbonylamino]methyl]benzoate
COc1ccc(cc1[S](=O)(=O)N2CCC(CO)CC2)c3n4nc(Cl)cc(NCCNC(C)=O)c4nc3C	5W6	~{n}-[2-[[6-chloranyl-3-[3-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-4-methoxy-phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide
COc1ccc(cc1[S](=O)(=O)N[C@@H]2CC[C@@H](N)CC2)c3n4nc(Cl)cc(NCCNC(C)=O)c4nc3C	5W7	~{n}-[2-[[3-[3-[(4-azanylcyclohexyl)sulfamoyl]-4-methoxy-phenyl]-6-chloranyl-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide
CC[C@H](CO)N[S](=O)(=O)c1cc(ccc1OC)c2n3nc(Cl)cc(NCCNC(C)=O)c3nc2C	5W8	~{n}-[2-[[6-chloranyl-3-[4-methoxy-3-[[(2~{r})-1-oxidanylbutan-2-yl]sulfamoyl]phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide
COc1ccc(cc1[S](=O)(=O)N2CCOCC2)c3n4nc(Cl)cc(NCCNC(C)=O)c4nc3C	5W9	~{n}-[2-[[6-chloranyl-3-(4-methoxy-3-morpholin-4-ylsulfonyl-phenyl)-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide
COc1cc(cc(OC)c1OC)[C@@H](O)C#Cc2c(C)nc(N)nc2N	5WA	(1r)-3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol
CO[C@H](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2	5WB	5-[(3s)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn3nc(C(N)=O)c4ccncc34)c5cccc(Cl)c5F	5WC	1-[2-[(1~{r},3~{s},5~{r})-3-[[(1~{r})-1-(3-chloranyl-2-fluoranyl-phenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide
NC(=O)c1[nH]c2ccc(OCc3cccc(c3)C(O)=O)cc2c1	5WD	3-[(2-aminocarbonyl-1~{h}-indol-5-yl)oxymethyl]benzoic acid
CN(C)CCCC(=O)N1CCC[C@H]1c2nc(c3ccc(cc3)C(=O)Nc4sccn4)c5n2ccnc5N	5WE	4-[8-azanyl-3-[(2~{s})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{n}-(1,3-thiazol-2-yl)benzamide
CC1(COC1)C(=O)N2CCC[C@H](C2)c3nc(c4ccc(cc4)C(=O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N	5WF	4-[8-azanyl-3-[(3~{r})-1-(3-methyloxetan-3-yl)carbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-~{n}-[4-(trifluoromethyl)pyridin-2-yl]benzamide
C[C@H]1CC[C@H](CN1C(=O)C2CC2)c3nc(c4ccc(cc4F)C(=O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N	5WH	4-[8-azanyl-3-[(3~{r},6~{s})-1-cyclopropylcarbonyl-6-methyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoranyl-~{n}-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CC[C@H](C)[C@@H]1NC(=O)/C(NC1=O)=C/[C@@](C)(O)CO	5WI	(3s,6z)-3-[(2s)-butan-2-yl]-6-[(2r)-2-methyl-2,3-bis(oxidanyl)propylidene]piperazine-2,5-dione
COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCCCCC4	5WJ	~{n}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{h}-phthalazin-1-yl)ethanamide
Oc1ccccc1c2cc([nH]n2)C(F)(F)C(F)F	5WK	2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{h}-pyrazol-3-yl]phenol
C[S](=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc3cccc4ccccc34	5WL	6-chloranyl-~{n}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{h}-indole-2-carboxamide
N[S](=O)(=O)NCC1=C[S](=O)(=O)c2ccccc12	5WM	1,1-bis(oxidanylidene)-3-[(sulfamoylamino)methyl]-1-benzothiophene
N[S](=O)(=O)NCc1csc2ccccc12	5WN	3-[(sulfamoylamino)methyl]-1-benzothiophene
O=C(Nc1ncnc2nc[nH]c12)c3cccc(c3)c4cccc(c4)n5cccc5	5WO	~{n}-(7~{h}-purin-6-yl)-3-(3-pyrrol-1-ylphenyl)benzamide
CCOc1c(C)c(O)c2c(O)c3NC(=O)[C@@H](C)C/C=C/[C@@H](C)[C@H](O[P](O)(O)=O)[C@H](C)[C@@H](O)[C@H](C)[C@H](O[C@@H](C)O)[C@H](C)[C@@H](OC)/C=C/O[C@@H](O)c1c2cc3CNN4CCN(C)CC4	5WP	rifampin-phosphate
CCOc1c(C)c(O)c2c(O)c3NC(=O)[C@@H](C)C/C=C/[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](OC)\C=C/O[C@@H](O)c1c2cc3CNN4CCN(C)CC4	5WQ	rifampin
C[C@@H]1CN(Cc2cc(ccc12)C(=O)Nc3cc(CN4CCN(C)CC4)cc(c3)C(F)(F)F)c5cncnc5	5WR	(4~{s})-4-methyl-~{n}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1~{h}-isoquinoline-7-carboxamide
CN1C(=O)C=C(C)c2ccc(N[S](C)(=O)=O)cc12	5WS	~{n}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)methanesulfonamide
CN1C(=O)C=C(C)c2ccc(NC(C)=O)cc12	5WT	~{n}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)ethanamide
Cc1nn(CCO)c2CCCC(=O)c12	5WU	1-(2-hydroxyethyl)-3-methyl-6,7-dihydro-5~{h}-indazol-4-one
CN1Cc2ccccc2C1=O	5WV	2-methyl-3~{h}-isoindol-1-one
COc1ccc(cc1)C2=Cc3c(N)cccc3C(=O)N2	5WW	5-amino-3-(4-methoxyphenyl)isoquinolin-1(2h)-one
COc1cccc2onc(N)c12	5WX	4-methoxy-1,2-benzoxazol-3-amine
NC(=O)c1cccc2OCCOc12	5WY	2,3-dihydro-1,4-benzodioxine-5-carboxamide
NC1CCN(CC1)C(=O)C2CC2	5WZ	(4-azanylpiperidin-1-yl)-cyclopropyl-methanone
CC(/C[C@H]1SC(=S)N(N[S](=O)(=O)c2ccccc2)C1=O)=C\c3ccccc3	5X	5r-(2e-methyl-3-phenyl-allyl)-3-(benzenesulfonylamino)-4-oxo-2-thionothiazolidine
CNC(=O)c1cc(OCC(=O)Nc2ccccc2)ccc1OC3CCOCC3	5X0	~{n}-methyl-2-(oxan-4-yloxy)-5-(2-oxidanylidene-2-phenylazanyl-ethoxy)benzamide
C[C@H]1CN(Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(c3)C(F)(F)F)ccc12)c5cncnc5	5X1	3-[(4-methylpiperazin-1-yl)methyl]-~{n}-[(4~{r})-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1~{h}-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide
Cc1cc(OCCCc2c([nH]c3ccccc23)C(=O)N[S](=O)(=O)c4ccccc4)cc(C)c1Cl	5X2	3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{n}-(phenylsulfonyl)-1~{h}-indole-2-carboxamide
Cc1[nH]nc(C)c1c2c(Cl)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c([nH]c23)C(=O)N[S](=O)(=O)c5oc(cc5)C(O)=O	5X3	5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{h}-pyrazol-4-yl)-1~{h}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid
CCC(=O)N1CCCC[C@H](C1)n2c(NC(=O)c3cccc(c3)C(F)(F)F)nc4cccc(C)c24	5X4	~{n}-[7-methyl-1-[(3~{r})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C	5X6	zeaxanthin
C[C@@H]1CN(C[C@H](C)O1)c2ccc(NCc3ccc(CN4C[C@H](O)[C@@H](O)[C@H](O)[C@H]4CO)cc3)c(c2)[N+]([O-])=O	5X7	(2r,3r,4r,5s)-1-{[4-({4-[(2r,6s)-2,6-dimethylmorpholin-4-yl]-2-nitroanilino}methyl)phenyl]methyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
N[C@@H](CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O	5X8	s-adenosyl-l-cysteine
CN(C)C(=O)c1cccc(c1)c2cccc(c2)n3ncc(C(O)=O)c3[C@@H]4C[C@H]4c5cn(C)nn5	5X9	1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{r},2~{r})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
NCCCCC(=O)NO	5XA	5-amino-n-hydroxypentanamide
OC(=O)[C@@H]1CS[C@@H](N1)C(O)=O	5XB	(2~{r},4~{r})-1,3-thiazolidine-2,4-dicarboxylic acid
O=Cc1ccc2OCOc2c1	5XC	1,3-benzodioxole-5-carbaldehyde
CCc1ccc(cc1)[S](=O)(=O)Nc2cc3N(C)C(=O)N(C)c3cc2OC	5XD	4-ethyl-~{n}-(6-methoxy-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)benzenesulfonamide
COc1cc2N(C)C(=O)N(C)c2cc1N[S](=O)(=O)c3ccc(Br)cc3C	5XE	4-bromanyl-~{n}-(6-methoxy-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-2-methyl-benzenesulfonamide
COc1ccccc1C(=O)Nc2cc3N(C)C(=O)N(C)c3cc2N4CCCC4	5XF	~{n}-(1,3-dimethyl-2-oxidanylidene-6-pyrrolidin-1-yl-benzimidazol-5-yl)-2-methoxy-benzamide
Nc1[nH]nc2cc(ccc12)c3cncc(Cl)c3N4CCC5(CCNC5=O)CC4	5XG	8-[3-(3-azanyl-2~{h}-indazol-6-yl)-5-chloranyl-pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CN(C)C/C=C/C(=O)N1CCCC[C@H](C1)n2c(NC(=O)c3ccnc(C)c3)nc4cccc(C)c24	5XH	~{n}-[1-[(3~{r})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide
COC(=O)N1CCC(CC1)N2CCC(CC2)N3C(=O)N(C)c4ccccc34	5XI	methyl 4-[4-(3-methyl-2-oxidanylidene-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CN(C)[S](=O)(=O)Nc1ccc(F)c(Nc2ncccc2c3ncnc4nc[nH]c34)c1F	5XJ	6-[2-[[3-(dimethylsulfamoylamino)-2,6-bis(fluoranyl)phenyl]amino]pyridin-3-yl]-7~{h}-purine
CCC(CC)Cc1ccn2c1NC(=O)c3c(Cl)cccc23	5XK	6-chloranyl-3-(2-ethylbutyl)-4~{h}-pyrrolo[1,2-a]quinazolin-5-one
CN(C)Cc1ccn2c1NC(=O)c3c(Cl)cccc23	5XL	6-chloranyl-3-[(dimethylamino)methyl]-4~{h}-pyrrolo[1,2-a]quinazolin-5-one
O=C1N=C2[C@H](CCN2c3ccccc13)CN4CCCCC4	5XM	(3~{r})-3-(piperidin-1-ylmethyl)-2,3-dihydro-1~{h}-pyrrolo[1,2-a]quinazolin-5-one
[NH3+][C@@H](CC1=C(ONC1=O)c2nnn(Cc3cccc(Cl)c3)n2)C(O)=O	5XN	(1s)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2h-tetrazol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-aminium
Cc1cccc(Cn2nnc(n2)C3=C(C[C@H](N)C(O)=O)C(=O)NO3)c1	5XO	(s)-2-amino-3-(5-(2-(3-methylbenzyl)-2h-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl)propanoic acid
NCc1cccc(Cn2nnc(n2)c3onc(O)c3C[C@H](N)C(O)=O)c1	5XP	(2~{s})-3-[5-[2-[[3-(aminomethyl)phenyl]methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanyl-1,2-oxazol-4-yl]-2-azanyl-propanoic acid
COc1ccccc1Nc2scc(n2)c3sc(NC(C)=O)nc3C	5XQ	~{n}-[5-[2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
O[C@@H](CC=O)N[C@@](O)(CC(O)=O)C(O)=O	5XR	2-hydroxy-n-[(1s)-1-hydroxy-3-oxopropyl]-l-aspartic acid
COC(=O)c1cccc(c1)C(=O)Nc2ncnc3nc[nH]c23	5XS	methyl 3-(7~{h}-purin-6-ylcarbamoyl)benzoate
Oc1ccc(N[S](=O)(=O)c2ccc(cc2)c3ccccc3)cc1O	5XT	~{n}-[3,4-bis(oxidanyl)phenyl]-4-phenyl-benzenesulfonamide
C[C@H](N)C=O	5XU	(2~{s})-2-azanylpropanal
C[C@H](Oc1nc(cnc1N)c2ccc3nc(NC(C)=O)cn3c2)C(F)(F)F	5XV	~{n}-[6-[5-azanyl-6-[(2~{s})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]ethanamide
O[C@H](CC=O)N=C(CC(O)=O)C(O)=O	5XW	(2~{z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic acid
O=C(Cc1ccccc1)Nc2sc(N[C@@H]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2	5XX	2-phenyl-~{n}-[5-[[(3~{r})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide
O=C(Cc1ccccc1)Nc2sc(N[C@H]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2	5XY	2-phenyl-~{n}-[5-[[(3~{s})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide
O=C(Cc1ccccc1)Nc2sc(O[C@H]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2	5XZ	2-phenyl-~{n}-[5-[(3~{s})-3-[[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]ethanamide
OC[C@H](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F	5Y0	n-[(2s)-2,3-bis(oxidanyl)propoxy]-3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]benzamide
O[C@H]1C(=O)N=C2N=C1C(=O)NCCc3cccc(OCCCCOc4cccc2c4)c3	5Y1	(5r)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2,6(28),11(27),12,14,22,24-octaene-4,7-dione
CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C	5Y2	~{n}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide
CN(CCN)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O	5Y3	~{n}-[2-[2-azanylethyl(methyl)amino]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
CN(C)CCN(C)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O	5Y4	~{n}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethanamide
Cc1cc(N[C@H]2CCc3ccc(Br)cc3C2)n4nc(nc4n1)C(C)(F)F	5Y5	2-[1,1-bis(fluoranyl)ethyl]-~{n}-[(2~{s})-7-bromanyl-1,2,3,4-tetrahydronaphthalen-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CN1c2ccc(cc2C[S]1(=O)=O)c3cncc(Cl)c3N4CCC5(CC4)CNC(=O)O5	5Y6	8-[3-chloranyl-5-[1-methyl-2,2-bis(oxidanylidene)-3~{h}-2,1-benzothiazol-5-yl]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
COCCN1CCCC12CCN(CC2)c3c(Cl)cncc3c4ccc5N(C)[S](=O)(=O)Cc5c4	5Y7	5-[5-chloranyl-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridin-3-yl]-1-methyl-3~{h}-2,1-benzothiazole 2,2-dioxide
Cn1ncc2cc(ccc12)c3cnc(N)c(Cl)c3N4CCC5(CCNC5=O)CC4	5Y8	8-[2-azanyl-3-chloranyl-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CN(C)C(C)=O	5Y9	~{n},~{n}-dimethylethanamide
ONC(=O)c1ccc(cc1)c2cccc3ccccc23	5YA	4-naphthalen-1-yl-~{n}-oxidanyl-benzamide
NC(=N)c1ccc(cc1)C(=O)NCCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(O)=O	5YB	n-(4-carbamimidoylbenzoyl)-beta-alanyl-l-alpha-aspartyl-l-phenylalanine
CCN(CC1=CC(=O)N2N=C(C)SC2=N1)c3ccccc3	5YC	7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
Fc1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)NCc3cccnc3	5YD	4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{n}-(pyridin-3-ylmethyl)benzamide
CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(F)cc4	5YE	6-[[ethyl-(4-fluorophenyl)amino]methyl]-2,3-dihydro-1~{h}-cyclopenta[3,4][1,3]thiazolo[1,4-~{a}]pyrimidin-8-one
CC1=C([C@H]2C[C@@H]2CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1	5YF	7-[(4-fluoranylphenoxy)methyl]-3-[(1~{s},2~{s})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
COc1ccc(CNc2ccc(Cc3ccncc3)cc2)cc1	5YG	~{n}-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)aniline
O[C@@H](CN1CCNC1=O)Cn2c3ccc(F)cc3c4cc(F)ccc24	5YH	1-[(2r)-3-[3,6-bis(fluoranyl)carbazol-9-yl]-2-oxidanyl-propyl]imidazolidin-2-one
CCC(O)(CC)CS[C@@H](C)C1=CC[C@H]2/C(CCC[C@]12C)=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3	5YI	(1r,2z,3r,5e,7e)-17-{(1s)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol
Cc1c(Cl)cc(cc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3	5YJ	6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]pyrimidine-2,4(1h,3h)-dione
COc1cccc(c1)[C@@H](C)NC(=O)c2ccc(nc2)c3ccnc(F)c3	5YK	6-(2-fluoranylpyridin-4-yl)-~{n}-[(1~{r})-1-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
OC[C@@H](O)[C@@H](O)[C@@H](O)CNC1=C(CCCCC[P](O)(O)=O)C(=O)NC(=O)N1	5YL	5-(6-d-ribitylamino-2,4(1h,3h)pyrimidinedione-5-yl) pentyl-1-phosphonic acid
CCCCCCCC\C=C/CCCCCCCC(=O)NCCO	5YM	(z)-n-(2-hydroxyethyl)octadec-9-enamide
Clc1cc(cc(Cl)c1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3	5YN	6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1h,3h)-dione
COc1cccc(c1)[C@@H](C)NC(=O)N2CCN(CC2)c3ccncc3F	5YO	4-(3-fluoranylpyridin-4-yl)-~{n}-[(1~{r})-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CC(=O)c1cccc(N[S](=O)(=O)c2ccc(cc2)C(=O)Nc3scc(n3)c4cccc(F)c4)c1	5YP	4-[(3-ethanoylphenyl)sulfamoyl]-~{n}-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]benzamide
OC(=O)c1ccnc(c1)c2ccnc(NCc3cccnc3)n2	5YQ	2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
CCCN(C)C(=O)CCCCCCCCCS[C@@H]1Cc2cc(O)ccc2[C@@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]13	5YR	10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-n-methyl-n-propyldecanamide
COc1cccc(c1)[C@@H](C)NC(=O)N2CCC(CC2)c3ccncc3	5YS	~{n}-[(1~{r})-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-yl-piperidine-1-carboxamide
Nc1sc(CCC=C)c(n1)C(O)=O	5YT	2-azanyl-5-but-3-enyl-1,3-thiazole-4-carboxylic acid
CC(C)(C)c1sc(c2ccnc(N)n2)c(n1)c3cccc(N[S](=O)(=O)c4cscc4)c3F	5YU	n-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide
COc1cccc(c1)[C@@H](C)NC(=O)[C@H]2CC[C@@H](CC2)c3ccncc3	5YV	~{n}-[(1~{r})-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-yl-cyclohexane-1-carboxamide
CCCOc1ccc(NC(=O)C#Cc2ccccc2)cc1CNC(=O)c3ccc(cc3)c4ncccn4	5YW	n-[[5-(3-phenylprop-2-ynoylamino)-2-propoxy-phenyl]methyl]-4-pyrimidin-2-yl-benzamide
CC(C)(C)c1sc(c2ccnc(CC[S](C)(=O)=O)n2)c(n1)c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F	5YX	n-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide
CCOC(=O)CNC(=O)CN(Cc1ccc2nc(n(CC3CCOCC3)c2c1)C4=CN(C)C(=O)C(=C4)C)C(=O)c5ccc(cc5)N=[N+]=N	5YY	ethyl 2-(2-(4-azido-n-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2h-pyran-4-yl)methyl)-1h-benzo[d]imidazol-6-yl)methyl)benzamido)acetamido)acetate
Cc1cc(CN2CCN(CC2)c3nc(Nc4cc([nH]n4)C5CC5)cc(n3)C(=O)NCC#C)ccc1O	5YZ	6-[(5-cyclopropyl-1~{h}-pyrazol-3-yl)amino]-2-[4-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazin-1-yl]-~{n}-prop-2-ynyl-pyrimidine-4-carboxamide
Cc1sc2n3c(C)nnc3[C@H](CC(=O)Nc4scnn4)N=C(c5ccc(Cl)cc5)c2c1C	5Z0	2-[(6s,10r)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-n-(1,3,4-thiadiazol-2-yl)acetamide
CN(CCOCCOCCN(CC(=O)NCCOCCOCC#C)C(=O)c1ccc(cc1)C(=O)c2ccccc2)c3ccc4nc(n(CC5CCOCC5)c4c3)C6=CN(C)C(=O)C(=C6)C	5Z1	4-benzoyl-n-(2-(2-(2-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2h-pyran-4-yl)methyl)-1h-benzo[d]imidazol-6-yl)(methyl)amino)ethoxy)ethoxy)ethyl)-n-(2-oxo-2-((2-(2-(prop-2-yn-1-yloxy)ethoxy)ethyl)amino)ethyl)benzamide
CCCCCc1sc(N)nc1C(O)=O	5Z2	2-azanyl-5-pentyl-1,3-thiazole-4-carboxylic acid
FC(F)(F)c1cc(ccc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3	5Z3	6-{4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1h,3h)-dione
CCOC(=O)CNC(=O)CN(Cc1ccc2nc(n(CC3CCOCC3)c2c1)C4=CN(C)C(=O)C(=C4)C)C(=O)c5c(F)c(F)c(N=[N+]=N)c(F)c5F	5Z4	ethyl 2-(2-(4-azido-n-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2h-pyran-4-yl)methyl)-1h-benzo[d]imidazol-6-yl)methyl)-2,3,5,6-tetrafluorobenzamido)acetamido)acetate
CNC(=O)c1c(C)[nH]c(\C=C\2C(=O)Nc3ccc(Cl)cc\23)c1C	5Z5	5-[(z)-(5-chloro-2-oxo-1,2-dihydro-3h-indol-3-ylidene)methyl]-n-(diethylamino)ethyl]-2,4-dimethyl-1h-pyrrole-3-carboxamide
CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)\C=C\c2ccc(cc2)C(O)=O	5Z6	4-[(e)-3-(3,5-ditert-butylphenyl)-3-oxidanylidene-prop-1-enyl]benzoic acid
Clc1cc(ccc1Br)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3	5Z7	6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1h,3h)-dione
[O-][N+](=O)c1ccc(Cl)c2nonc12	5Z8	4-chloro-7-nitrobenzofurazan
CC[C@@](C)(O)C#N	5Z9	(2r)-2-methyl-2-oxidanyl-butanenitrile
C[C@@H](O)[C@H](N)C1=N\C(=C/c2c[nH]c3cccc(N)c23)C(=O)N1CC(O)=O	5ZA	(5z)-2-[(1s,2r)-1-amino-2-hydroxypropyl]-5-[(4-amino-1h-indol-3-yl)methylene]-3-(2-hydroxyethyl)-3,5-dihydro-4h-imidazol-4-one
C[C@H](NC(=O)[C@H](N(C(C)=O)c1ccc(cc1)n2cccc2)c3cccnc3)c4ccccc4	5ZB	(2r)-2-{acetyl[4-(1h-pyrrol-1-yl)phenyl]amino}-n-[(1s)-1-phenylethyl]-2-(pyridin-3-yl)acetamide
CCCCCCc1sc(N)nc1C(O)=O	5ZD	2-azanyl-5-hexyl-1,3-thiazole-4-carboxylic acid
Cc1cc(C)nc(N)n1	5ZE	4,6-dimethylpyrimidin-2-amine
C[C@H](NC(=O)[C@H](N(C(=O)CCl)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4	5ZF	n-([1,1'-biphenyl]-4-yl)-2-chloro-n-[(1r)-2-oxo-2-{[(1s)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]acetamide
CCO[P](O)(=O)Cc1ccc(C)cc1	5ZG	ethyl-4-methylbenzylphosphonate
COc1ccc(cn1)c2ccc3NC(=O)c4nnn(c5ccc(N6CCNCC6)c(c5)C(F)(F)F)c4c3c2	5ZH	8-(6-methoxypyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5h-[1,2,3]triazolo[4,5-c]quinolin-4-one
O=C(CCC1=Nc2ccccc2C(=O)N1)Nc3ccc(cc3)C(=O)Nc4cccc5cccnc45	5ZI	4-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamido]-n-(quinolin-8-yl)benzamide
FC(F)(F)c1ccc(cc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3	5ZJ	6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1h,3h)-dione
CNc1ncnc2c(C)n[nH]c12	5ZK	~{n},3-dimethyl-1~{h}-pyrazolo[4,3-d]pyrimidin-7-amine
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[n+]2ccc(O[P](O)(O)=O)nc2O	5ZL	[[(2~{r},3~{s},4~{r},5~{r})-3,4-bis(oxidanyl)-5-(2-oxidanyl-4-phosphonooxy-pyrimidin-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
CC1(C)C(=O)Nc2ccc(cc12)c3ccc(F)cc3	5ZM	5-(4-fluorophenyl)-3,3-dimethyl-indolin-2-one
Clc1cc(ccc1C=O)N2CCN(CC2)C(=O)C3=NC(=O)NC(=O)C3	5ZN	2-chloro-4-[4-(2,6-dioxo-1,2,5,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]benzaldehyde
COc1ccc(cc1)\C=C(/CC(O)=O)c2sc3ccccc3n2	5ZO	(~{e})-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid
CC(C)[C@H](CC(=O)N[C@H](C)c1ccccc1)c2oc(nn2)c3cc4c([nH]c5c(cccc45)C6CC6)nc3C	5ZP	(3~{s})-3-[5-(8-cyclopropyl-2-methyl-9~{h}-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-~{n}-[(1~{r})-1-phenylethyl]pentanamide
Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCc4ccccn4)N=C(c5ccc(Cl)cc5)c2c1C	5ZQ	2-[(6s,10s)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-n-[(pyridin-2-yl)methyl]acetamide
CCCCCCCc1sc(N)nc1C(O)=O	5ZR	2-azanyl-5-heptyl-1,3-thiazole-4-carboxylic acid
O[C@@H](CCN[C@@H](CCN1CCC[C@H]1C(O)=O)C(O)=O)C(O)=O	5ZS	(2~{s})-1-[(3~{s})-3-[[(3~{s})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]pyrrolidine-2-carboxylic acid
OCc1ccc(cc1Cl)N2CCN(CC2)C(=O)C3=NC(=O)NC(=O)C3	5ZT	6-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(3h,5h)-dione
Nc1sc(Cc2sccc2)c(n1)C(O)=O	5ZU	2-azanyl-5-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxylic acid
NC(=O)c1ccc[n](c1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@@H]2F	5ZV	[[(2~{r},3~{r},4~{s},5~{r})-5-(3-aminocarbonylpyridin-1-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Clc1ccc(cc1)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3	5ZW	6-[4-(4-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1h,3h)-dione
Nc1sc(CCc2ccccc2)c(n1)C(O)=O	5ZX	2-azanyl-5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid
N[C@H](CCCN1[C@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2OC1=N)C=O	5ZY	[[(3~{a}~{s},5~{r},6~{r},6~{a}~{r})-2-azanylidene-3-[(4~{r})-4-azanyl-5-oxidanylidene-pentyl]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxazol-5-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
CC1(C)S[C@@](C)(N[C@@H]1C(O)=O)C(O)=O	5ZZ	(2~{r},4~{r})-2,5,5-trimethyl-1,3-thiazolidine-2,4-dicarboxylic acid
CO[C@@H](CC(C)C)c1ccc2cc(cc(c2n1)[P](O)(O)=O)c3ccc(C[C@](Cc4ccc(cc4)C(F)(F)[P](O)(O)=O)(n5nnc6ccccc56)c7ccccc7)cc3	600	6-[4-((2s)-2-(1h-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl)phenyl]-2-[(1s)-1-methoxy-3-methylbutyl]quinolin-8-ylphosphonic acid
CN(C)c1ccc(cc1)C(=O)NN	601	4-(dimethylamino)benzohydrazide
O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NNC(=O)C2CNC2	602	[[(3~{r},6~{s})-6-[(azetidin-3-ylcarbonylamino)carbamoyl]-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
O[C@H]1O[C@H](CN[S](=O)(=O)c2ccc(cc2)C#N)[C@@H](O)[C@H](O)[C@H]1NC(=O)c3cccc(c3)c4ccccc4	603	~{n}-[(2~{s},3~{r},4~{r},5~{s},6~{r})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide
Cc1oc(cc1C(O)=O)[S](=O)(=O)NC[C@H]2O[C@H](O)[C@H](NC(=O)c3cccc(Br)c3)[C@@H](O)[C@@H]2O	604	2-[(3-bromobenzene-1-carbonyl)amino]-6-{[(4-carboxy-5-methylfuran-2-yl)sulfonyl]amino}-2,6-dideoxy-alpha-d-glucopyranos e
N[C@H](Cc1cc(F)ccc1F)c2ccc(cc2)c3cccc(c3)C(N)=O	605	4'-[(1r)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide
NC(=N)Nc1cccc(c1)[C@H](C[P@](O)(=O)CCCc2ccccc2)C(O)=O	606	(2s)-2-(3-{[amino(imino)methyl]amino}phenyl)-3-[(s)-hydroxy(3-phenylpropyl)phosphoryl]propanoic acid
NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(c3[O-])c4ccccc4N)[C@@H](CC([O-])=O)C([O-])=O	607	2-(2'-amino-5-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-6-oxido-1,1'-biphenyl-3-yl)succinate
O=C(Nc1ccc(Oc2ccccc2)cc1)c3cccnc3NCc4ccncc4	608	n-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicotinamide
OC(=O)c1ccc2c3nc4ccccc4n3C(=O)c5cccc1c25	609	7-oxo-7h-benzimidazo[2,1-a]benz[de]isoquinoline-3-carboxylic acid
C[C@H](COCCO)OCO	60A	2-[(2~{r})-2-(hydroxymethyloxy)propoxy]ethanol
CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)c4cnn(c4)[S](=O)(=O)C5CC5)cc12	60B	~{n}-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine
c12c3C4=C5c1c6c7c8c2c9c%10c3C%11=C%12c%10c%13c%14c9c8c%15c%16c7C%17=C6C%18=C5c%19c%20C4=C%11c%21c%20c%22c%23c%19c%18c%24C%17=C%25C%16=C%26c%15c%14C%27=C%13C%28=C%12c%21c%29c%22c%30c%23c%24c%25c%31C%26=C%27c(c%28%29)c%30%31	60C	(c_{60}-i_{h})[5,6]fullerene
CC(C)n1cc(C(=O)NC2CCOCC2)c3cnc(Nc4ccnc(n4)c5cnn(c5)[S](=O)(=O)C6CC6)cc13	60D	6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-~{n}-(oxan-4-yl)-1-propan-2-yl-pyrrolo[3,2-c]pyridine-3-carboxamide
CC[C@H](C)n1nc(N2CC(C2)C(C)(C)O)c3cnc(Nc4ccnc(n4)c5cnn(c5)[S](=O)(=O)C6CC6)cc13	60E	2-[1-[1-[(2~{s})-butan-2-yl]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]azetidin-3-yl]propan-2-ol
N[C@@H](CSC(=O)/C=C/c1ccc(O)cc1)C(O)=O	60F	(2~{r})-2-azanyl-3-[(~{e})-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl-propanoic acid
COC(=O)c1ccccc1C[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2	60G	methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
C1CN[C@@H](C1)C(c2ccccc2)c3ccccc3	60H	(2~{s})-2-(diphenylmethyl)pyrrolidine
Cn1nc(C)c(c1C)C(=O)N2CCN(CC2)Cc3nc4ccccc4n3CC(C)(C)C	60I	[4-[[3-(2,2-dimethylpropyl)-1~{h}-benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
Nc1sc(CCc2sccc2)c(n1)C(O)=O	60J	2-azanyl-5-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxylic acid
N[S](=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(O)=O)cc1	60K	(3z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1h-indole-5-carboxylic acid
CNCc1cccc(c1)c2sccc2	60L	~{n}-methyl-1-(3-thiophen-2-ylphenyl)methanamine
OC(=O)c1cccc(C[P](O)(O)=O)n1	60M	6-(phosphonomethyl)pyridine-2-carboxylic acid
O[C@H](c1cccc(n1)C(O)=O)[P](O)(O)=O	60N	6-[(~{s})-oxidanyl(phosphono)methyl]pyridine-2-carboxylic acid
Nc1ncnc2n(cc(c3cccc(OC[C@H]4CCCCO4)c3)c12)[C@@H]5C[C@@H](C5)CN6CCC6	60O	7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{r})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
Cc1ccsc1C(O)=O	60P	3-methylthiophene-2-carboxylic acid
OC(=O)c1ccccc1n2cccc2	60Q	2-pyrrol-1-ylbenzoic acid
Fc1ccc2c(OCc3ccccc3\C2=C/c4ccc5OCC(=O)Nc5c4)c1	60R	6-[(~{e})-(3-fluoranyl-6~{h}-benzo[c][1]benzoxepin-11-ylidene)methyl]-4~{h}-1,4-benzoxazin-3-one
CNc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N	60S	5-{(2e,4ar,7ar)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7ah-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
COc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4c(F)cccc4F	60T	(2e,4ar,7as)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4h-pyrrolo[3,4-d]pyrimidin-4-one
CCOc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N	60U	5-[(2e,4ar,7ar)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7ah-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile
COc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N	60V	5-[(2e,4ar,7ar)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7ah-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile
COc1nc(ncc1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4scc(c4)c5cccc(c5)C#N	60W	3-{5-[(2e,4ar,7ar)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7ah-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
COc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4ccc(F)cc4F	60X	(2e,4ar,7as)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4h-pyrrolo[3,4-d]pyrimidin-4-one
CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ncc(F)cn3)c4scc(c4)c5cccc(c5)C#N	60Y	3-{5-[(2e,4ar,7ar)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7ah-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
CC[C@H](Cc1ccccc1)[C@H]\2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@@H](CC[C@H]4C)[C@H](C)[C@@H](O)[C@H](C)C\C=C\C/C=C\2	60Z	(3r,4e,7e,10r,11s,12r,13s,16r,17r,24as)-11,17-dihydroxy-10,12,16-trimethyl-3-[(2r)-1-phenylbutan-2-yl]-6,9,10,11,12,13,14,15,16,17,22,23,24,24a-tetradecahydro-3h-13,17-epoxypyrido[2,1-c][1,4]oxazacyclohenicosine-1,18,19(21h)-trione
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1\C=C\CNC(=O)c2cc(cc(O)c2O)[N+]([O-])=O)n3cnc4cncnc34	610	n-[(e)-3-[(2r,3s,4r,5r)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
O[C@@H]1[C@H](O)[C@H](O[C@H]1Sc2ccncc2)\C=C\CNC(=O)c3cc(cc(O)c3O)[N+]([O-])=O	611	n-[(e)-3-[(2r,3s,4r,5s)-3,4-dihydroxy-5-pyridin-4-ylsulfanyl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
CCOCN1C(=O)NC(=O)C(=C1SC2CCCCC2)C(C)C	612	6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1h,3h)-dione
NC(=N)N1CCN(CC1)c2ccc(Cl)cc2	613	4-(4-chlorophenyl)piperazine-1-carboximidamide
CN1CCN(CC1)Cc2ccc3C(=NN(C4CCOCC4)C(=O)c3c2)Nc5[nH]nc(C)c5	614	7-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1h-pyrazol-5-yl)amino]-2-(tetrahydro-2h-pyran-4-yl)phthalazin-1(2h)-one
NC(=O)[C@]1(C[C@@H]1C(=O)NO)Cc2ccc(OCc3cc(nc4ccccc34)c5ccccc5)cc2	615	(1r,2s)-n~2~-hydroxy-1-{4-[(2-phenylquinolin-4-yl)methoxy]benzyl}cyclopropane-1,2-dicarboxamide
CC(C)[C@H](C=O)[C@H]1[C@@H](CCN1C(=O)\C=C\CN2CCCCC2)N[S](C)(=O)=O	616	n-[2-(1-formyl-2-methyl-propyl)-1-(4-piperidin-1-yl-but-2-enoyl)-pyrrolidin-3-yl]-methanesulfonamide
OC(=O)c1ccccc1NC(=O)COc2ccc(Cl)cc2	617	2-{[(4-chlorophenoxy)acetyl]amino}benzoic acid
CN[C@@H](C)C(=O)N[C@@H]1C=CC[C@H]2SC(C)(C)[C@H](N2C1=O)C(=O)Nc3cc(C)nn3c4ccccc4	618	(3r,6r,9ar)-2,2-dimethyl-6-[(n-methyl-l-alanyl)amino]-n-(3-methyl-1-phenyl-1h-pyrazol-5-yl)-5-oxo-2,3,5,6,9,9a-hexahydro[1,3]thiazolo[3,2-a]azepine-3-carboxamide
CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](/C=C/CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@@H](O)[C@H]3O	619	n-[(e)-3-[(2r,3s,4r,5r)-5-(6-ethylaminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
N[Pt@@](N)(Cl)NCCn1c2ccccc2c3ccccc13	61C	platinum(4+) chloride azanide [2-(9h-carbazol-9-yl)ethyl]azanide (1:1:2:1)
OI	61D	hypoiodous acid
CN(C)CCCOc1cc2n(C)c3cc(c4ccccc4Cl)c5C(=O)NC(=O)c5c3c2cc1O	61E	4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3(2h,6h)-dione
CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn3nc(c4CCCCc34)C(F)(F)F)c5ccc(Cl)c6c(N[S](C)(=O)=O)nn(CC(F)(F)F)c56)[S](C)(=O)=O	61F	n-[(1s)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1h-indazol-7-yl}-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1h-indazol-1-yl]acetamide
CC(=C)C=C	61G	2-methylbuta-1,3-diene
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)c2ccc3c(ccc4ccccc34)c2	61H	(1r)-1,4-anhydro-2-deoxy-5-o-[(s)-hydroxy(oxido)-lambda~5~-phosphanyl]-1-phenanthren-2-yl-d-erythro-pentitol
Fc1ccc2OC(=O)C=C(NCC3CN(C3)C[C@@H]4Cc5ccnc(Cl)c5C4)c2c1	61I	4-{[(1-{[(6r)-1-chloro-6,7-dihydro-5h-cyclopenta[c]pyridin-6-yl]methyl}azetidin-3-yl)methyl]amino}-6-fluoro-2h-1-benzopyran-2-one
C[C@@H]1O[C@@H](CCO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O	61J	(6s)-2,6-anhydro-1-deoxy-6-(2-{[(s)-hydroxy(oxido)-lambda~5~-phosphanyl]oxy}ethyl)-d-galactitol
N[S](=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(=O)NCCc4c[nH]cn4)cc1	61K	(3z)-n-[2-(1h-imidazol-4-yl)ethyl]-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1h-indole-5-carboxamide
CSc1cccc(C)c1Nc2cc(C)ccc2C(O)=O	61L	4-methyl-2-{[2-methyl-6-(methylsulfanyl)phenyl]amino}benzoic acid
Nc1ccccc1C(=O)CC(O)=O	61M	3-(2-aminophenyl)-3-oxopropanoic acid
OC(=O)c1cccc2cc(O)ccc12	61N	6-hydroxynaphthalene-1-carboxylic acid
OC(=O)c1ccccc1c2cccnc2	61O	2-(pyridin-3-yl)benzoic acid
NC(Cc1[nH]c2ccccc2c1)C(=O)N/N=C/c3cccc(\C=N\NC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c3	61P	2-amino-n'-{3-[(e)-{2-[(2s)-2-amino-3-(1h-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1h-indol-2-yl)propanehydrazide (non-preferred name)
NCCCOc1cc(nc2c(NC(=O)c3cc(OCCCN)c4cccc(NC(=O)c5cc(OCCCN)c6cccc(NC(=O)c7cc(OCCCN)c8cccc(c8n7)[N+]([O-])=O)c6n5)c4n3)cccc12)C(O)=O	61Q	4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-nitroquinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinoline-2-carboxylic acid
CC(C)(C)OC(=O)[C@@H](CCc1ccccc1)NC(=O)c2ccc(N)c(CCc3ccc(O)cc3)c2	61S	tert-butyl (2r)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl}amino)-4-phenylbutanoate
N[S](=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)c4cccc(SC(F)(F)F)c4)[C@H](O)[C@@H]1O	61T	[(1~{r},2~{r},3~{s},4~{r})-2,3-bis(oxidanyl)-4-[[2-[3-(trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
CN1CCC(CC1)[C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(cc4F)C#N)cc3n2	61U	5-fluoranyl-4-[[2-[(1r)-1-(1-methylpiperidin-4-yl)-1-oxidanyl-ethyl]-1,6-naphthyridin-7-yl]amino]-2-morpholin-4-yl-benzenecarbonitrile
Ic1ccc(cc1)C(=O)NC2CCN(CC2)Cc3ccccc3	61V	n-(1-benzylpiperidin-4-yl)-4-iodobenzamide
CCCN1CCC=C(C1)c2onc(c2)c3ccc(C)cc3	61W	3-(4-methylphenyl)-5-(1-propyl-3,6-dihydro-2h-pyridin-5-yl)-1,2-oxazole
C[S](=O)(=O)c1cccc(Oc2cccc(c2)c3ccnc4c3cccc4C(F)(F)F)c1	61X	4-{3-[3-(methylsulfonyl)phenoxy]phenyl}-8-(trifluoromethyl)quinoline
CCc1cc(nc(N)n1)c2c[nH]c3ncc(cc23)c4c[nH]nc4	61Y	4-ethyl-6-[5-(1h-pyrazol-4-yl)-1h-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
Oc1ccc2CN(Cc2c1)c3nc(Cl)nc4scc(c5ccccc5)c34	61Z	2-(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1h-isoindol-5-ol
Nc1nnnn1NCc2cccc(OCc3ccccc3)c2	620	n~1~-[3-(benzyloxy)benzyl]-1h-tetrazole-1,5-diamine
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(=O)CO	621	n-acetylglycyl-n-[(3s)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-l-serinamide
COc1ncc(F)cc1CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2	622	6-fluoro-n-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1h-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
Cc1c(F)c(Oc2cccc(c2)C(N)=N)[nH+]c(Oc3cccc(c3)C(N)=N)c1F	623	3,3'-[3,5-difluoro-4-methyl-2,6-pyridylenebis(oxy)]-bis(benzenecarboximidamide)
CC(C)NC1=CN=C(N(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c2sccn2)C1=O)c3ccc(Cl)c(Cl)c3	624	2-(2-(3,4-dichlorophenyl)-5-(isopropylamino)-6-oxopyrimidin-1(6h)-yl)-n-((s)-1-oxo-1-(thiazol-2-yl)-5-guanidinopentan-2-yl)acetamide
Nc1cccc(Cn2c(ccc2c3ccccc3Cl)c4ccc(OCCCC#N)cc4)n1	625	4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1h-pyrrol-2-yl}phenoxy)butanenitrile
CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3n[nH]c4cn(cc34)C(=O)Cc5sccc5	626	4-(4-methylpiperazin-1-yl)-n-[5-(2-thienylacetyl)-1,5-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide
CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5	627	n-[(3e)-5-[(2r)-2-methoxy-2-phenylacetyl]pyrrolo[3,4-c]pyrazol-3(5h)-ylidene]-4-(4-methylpiperazin-1-yl)benzamide
N[S](=O)(=O)c1ccc(Nc2cn3cc(ccc3n2)C(=O)c4c(Cl)cccc4Cl)cc1	628	4-{[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino}benzenesulfonamide
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@H]2[C@H](O)[C@](O)(CO)[C@@H](O)CN2O)C(O)=O	629	[2-amino-3-(4-hydroxy-phenyl)-propionylamino]-(1,3,4,5-tetrahydroxy-4-hydroxymethyl-piperidin-2-yl)-acetic acid
Cc1cccc(c1)C2=NC=C(N)C(=O)N2CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sccn3	62A	2-(5-amino-6-oxo-2-m-tolyl-6h-pyrimidin-1-yl)-n-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CS[C@@H]4CC[C@@H](N)C[C@H]4O	62B	lefamulin
OC[C@H]1O[C@H](O)[C@H](NC(=O)\C=C\c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O	62C	2-deoxy-2-{[(2e)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino}-alpha-d-glucopyranose
CCNC1=Nc2cc3[nH]c(NC)nc3cc2C(=O)N1	62D	6-(ethylamino)-2-(methylamino)-3,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
CCN1CCC(CCNC(=O)Nc2sc3cc(Sc4nnc5ccc(nn45)c6sccc6)ccc3n2)CC1	62E	1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(6-{[6-(thiophen-2-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)urea
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)c6nc(O)nc(O)c6N([C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)c2cc1C	62F	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{s})-5-[5-[(2~{r},3~{r},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-7,8-dimethyl-2,4-bis(oxidanyl)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
Cc1noc2[C@H](CC(N)=O)N=C(c3ccc(Cl)cc3)c4ccccc4c12	62G	cpi-0610
C[C@@H](CN)C(O)=O	62H	(2s)-3-amino-2-methylpropanoic acid
CC(=O)OC[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)[S](=O)(=O)N2CC[C@@H](CC2)O[S](N)(=O)=O	62I	(6r)-1-o-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-l-glucitol
COC(=O)[C@H]1CC[C@H](CC1)CNCc2cccc(c2)c3cscc3	62J	methyl cis-4-({[3-(thiophen-3-yl)benzyl]amino}methyl)cyclohexanecarboxylate
CC(C)COC(=O)c1ccc2NC(=O)\C(=N/Nc3ccc(cc3)[S](N)(=O)=O)c2c1	62K	2-methylpropyl (3z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1h-indole-5-carboxylate
Cc1ccc(C(O)=O)c(Nc2c(C)cccc2[S](C)(=O)=O)c1	62L	4-methyl-2-{[2-methyl-6-(methylsulfonyl)phenyl]amino}benzoic acid
Cc1cccc(Cc2n[nH]c3cc(O)c(cc23)C(=O)N4CC[C@H](O)C4)c1	62M	[6-hydroxy-3-(3-methylbenzyl)-1h-indazol-5-yl][(3s)-3-hydroxypyrrolidin-1-yl]methanone
OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc(cc2)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O	62N	n-{[4-(trifluoromethyl)benzoyl]carbamoyl}-beta-d-glucopyranosylamine
COc1ccc2nc([nH]c2c1)c3[nH]ncc3	62O	6-methoxy-2-(1h-pyrazol-5-yl)-1h-benzimidazole
Cc1c2cc(Cl)ccc2oc1[S](=O)(=O)C3=NNC(=O)C=C3	62P	6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]pyridazin-3(2h)-one
CCC[C@H]1N(CCC[C@@]1(Oc2ccc(cc2)C(F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCO)C(=O)c5cnccc5C(F)(F)F	62Q	{4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2r,3s)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-3-yl]methanone
CCC[C@H]1N(CCC[C@@]1(Oc2csc(c2)C(F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCCC(O)=O)C(=O)c5cnccc5C(F)(F)F	62R	4-[2-(4-{[(2r,3s)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid
N[C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](Cc2onc(c2)c3ccccc3O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O	62S	[(2~{s})-3-[[(2~{s})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-[[3-(2-hydroxyphenyl)-1,2-oxazol-5-yl]methyl]-3-oxidanylidene-propyl]-[(1~{r})-1-azanyl-3-phenyl-propyl]phosphinic acid
CCC[C@H]1N(CCC[C@@]1(Oc2csc(c2)C(F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCO)C(=O)c5cnccc5C(F)(F)F	62T	{4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2r,3s)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone
CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C(=C(NC(=O)C(=C/C=C/[C@H](OC)[C@H](OC(N)=O)C(=C/[C@@H](C)[C@H]1O)/C)/C)C2=O)c3occc3	62U	(8s,9r,13r,14s,16r)-21-(furan-2-yl)-13-hydroxy-8,14,19-trimethoxy-16-methyl-4,10,12-trimethylidene-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),18-dien-9-yl carbamate
Cc1noc2CN=C(c3ccc(Cl)cc3)c4ccccc4c12	62V	6-(4-chlorophenyl)-1-methyl-4h-[1,2]oxazolo[5,4-d][2]benzazepine
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	62W	l-glucitol
CN(C)CCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	62X	5'-{[(3s)-3-amino-3-carboxypropyl][3-(dimethylamino)propyl]amino}-5'-deoxyadenosine
O[P](=O)(Oc1cccc(Br)c1)c2ccccc2	62Y	3-bromophenyl hydrogen (s)-phenylphosphonate
CCC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc4[nH]cc(Cl)c24)[C@H](C1)OC	630	1-{(3r,4r)-3-[({5-chloro-2-[(1-methyl-1h-pyrazol-4-yl)amino]-7h-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one
COc1ccc2NC(=O)[C@@]3(C[C@H]3c4ccc5c([nH]nc5c4)/C=C/c6ccc(CN(C)C)cc6)c2c1	631	(1r,2s)-2-{3-[(e)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2h-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'h)-one
CSC1=NC=C(NCc2ccccc2)C(=O)N1CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sccn3	632	2-(5-benzylamino-2-methylsulfanyl-6-oxo-6h-pyrimidin-1-yl)-n-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(cc3)N4CCN(C)CC4)nc5[nH]ccc25)c1	633	n-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7h-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide
CCC(=O)Nc1cccc(Oc2nc(Nc3cnn(C)c3)nc4[nH]ccc24)c1	634	n-[3-({2-[(1-methyl-1h-pyrazol-4-yl)amino]-7h-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide
CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3cc(F)ccc23)C(=O)c4ccc(OCCCN5CCOCC5)cc4	635	1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morpholin-4-ylpropoxy)phenyl]carbonyl}-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
Cc1ccc(C(O)=O)c(Nc2c(C)cccc2C(O)=O)c1	636	2-[(2-carboxy-5-methylphenyl)amino]-3-methylbenzoic acid
Cc1ncnc2n(cnc12)[C@@H]3O[C@H](\C=C\CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@@H](O)[C@H]3O	637	n-[(e)-3-[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4sccn4)C(=O)N(Cc5cccc(c5)C(=O)Nc6sccn6)[C@@H]1Cc7ccccc7	638	[4r-(4alpha,5alpha,6beta,7beta)]-3,3'-[[tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1h-1,3-diazepine-1,3(2h)-diyl]bis(methylene)]bis[n-2-thiazolylbenzamide]
Cc1cc2cc(ccc2c(C)c1Nc3ncnc(Nc4ccc(cc4)C#N)n3)C#N	639	6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethyl-2-naphthonitrile
CCC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc4[nH]ccc24)[C@H](C1)C(F)(F)F	63A	1-[(3r,4r)-3-[({2-[(1-methyl-1h-pyrazol-4-yl)amino]-7h-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrr olidin-1-yl]propan-1-one
COC(=O)Nc1[nH]c2cc(Sc3nnc4ccc(nn34)c5ccc(F)cc5)ccc2n1	63B	methyl (6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1h-benzimidazol-2-yl)carbamate
CNC(=O)CN1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cc4	63C	(3r,4r)-1-methylcarbamoylmethyl-pyrrolidine-3,4-dicarboxylic acid 3-[(4-chloro-phenyl)-amide] 4-{[2-fluoro-4-(2-oxo-2h-pyridin-1-yl)-phenyl]-amide}
CCCCCCCCCCOc1cc(O)cc(COc2cc(Cl)c(cc2C(O)=O)[S](N)(=O)=O)c1	63D	4-chloro-2-{[3-(decyloxy)-5-hydroxybenzyl]oxy}-5-sulfamoylbenzoic acid
CCCCc1cc(nc(N)n1)c2c[nH]c3ncccc23	63E	4-butyl-6-(1h-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
FC(F)(F)Oc1ccc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4ccc(nn4)C(=O)NC5CC5)cc1	63F	n-cyclopropyl-6-[(3r)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide
O[C@H]1CCN2C(=O)c3ncn([C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4)c3N=C2N1	63G	(6s)-3-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3h)-one
O[C@@H]1CCN2C(=O)c3ncn([C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4)c3N=C2N1	63H	(6r)-3-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3h)-one
CN1CCC(CC1)[C@@](C)(O)c2ccc3cnc(Nc4ccc(cc4F)n5cccn5)cc3n2	63I	(1r)-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
FC(F)(F)Oc1cccc(CC(=O)Nc2ccc(CCCCc3sc(NC(=O)Cc4ccccn4)nn3)nn2)c1	63J	2-(pyridin-2-yl)-n-(5-{4-[6-({[3-(trifluoromethoxy)phenyl]acetyl}amino)pyridazin-3-yl]butyl}-1,3,4-thiadiazol-2-yl)acetamide
Fc1ccc(cc1)c2ccc3nnc(Sc4ccc5nc(NC(=O)NCCN6CCOCC6)sc5c4)n3n2	63K	1-(6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)-3-[2-(morpholin-4-yl)ethyl]urea
CSc1nn(C(N)=O)c(N)c1C(N)=O	63L	5-amino-3-(methylsulfanyl)-1h-pyrazole-1,4-dicarboxamide
Cn1nccc1[S](=O)(=O)Nc2ccn3ncc(C(=O)NC(C)(C)C)c3n2	63M	n-tert-butyl-5-{[(1-methyl-1h-pyrazol-5-yl)sulfonyl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide
CC(C)n1cnc2cnc(Nc3ccnc(n3)c4cnn(c4)[S](=O)(=O)C5CC5)cc12	63N	n-{2-[1-(cyclopropylsulfonyl)-1h-pyrazol-4-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1h-imidazo[4,5-c]pyridin-6-amine
CN(C)C(=O)CC1(CCCC1)CC(=O)NCCc2ccc(NC(=O)[C@H](Cc3ccccc3F)NC(=O)c4ccnn4C)cc2	63O	n-(4-{2-[({1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl}acetyl)amino]ethyl}phenyl)-2-fluoro-nalpha-[(1-methyl-1h-pyrazol-5-yl)carbonyl]-l-phenylalaninamide
CNC(=O)[C@H]1Cc2ccc(NC(=O)[C@H](Cc3cc(Oc4ccc(cc4)C5(CCCC5)CC(=O)N1)ccc3Cl)NC(=O)c6ccnn6C)cc2	63P	(9's,17'r)-6'-chloro-n-methyl-9'-{[(1-methyl-1h-pyrazol-5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diazaspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-nonaene-17'-carboxamide
CNC(=O)[C@H]1Cc2ccc(NC(=O)[C@H](Cc3cc(ccc3Cl)c4cccc(CCC(=O)N1)c4)NC(=O)c5ccnn5C)cc2	63Q	(4s,20r)-7-chloro-n-methyl-4-{[(1-methyl-1h-pyrazol-5-yl)carbonyl]amino}-3,18-dioxo-2,19-diazatetracyclo[20.2.2.1~6,10~.1~11,15~]octacosa-1(24),6(28),7,9,11(27),12,14,22,25-nonaene-20-carboxamide
CC(=O)N([C@@H]1CCCN(C1)C(=O)c2ccc(cc2)N3CCOCC3)c4ccccc4	63R	n-{(3r)-1-[4-(morpholin-4-yl)benzene-1-carbonyl]piperidin-3-yl}-n-phenylacetamide
O[C@H]1CC(=O)O[C@@H]1CO[P](O)(O)=O	63T	[(2r,3s)-3-hydroxy-5-oxotetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)
CC1=C(N[C@@H](SC1)[C@H](NC(=O)[C@H](N)c2ccccc2)C=O)C(O)=O	63U	(2s)-2-[(1r)-1-{[(2r)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
OC(=O)C1=N[C@@H](SCC1=C)[C@H](NC(=O)Cc2sccc2)C=O	63V	(2s)-5-methylidene-2-{(1r)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
Cc1c(Sc2ccc(cc2)C(F)(F)F)sc3nc(N)nc(N)c13	63W	5-methyl-6-{[4-(trifluoromethyl)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
COc1ccc(cc1)c2noc(CC(O)=O)c2c3ccc(OC)cc3	63X	mofezolac
Cc1c(Sc2ccc(F)c(F)c2F)sc3nc(N)nc(N)c13	63Y	5-methyl-6-[(2,3,4-trifluorophenyl)sulfanyl]thieno[2,3-d]pyrimidine-2,4-diamine
OCc1cn(nn1)c2ccc(Cl)c(c2)C(F)(F)F	63Z	[1-[4-chloranyl-3-(trifluoromethyl)phenyl]-1,2,3-triazol-4-yl]methanol
CC(C)(C)c1ccc(Cc2ccncc2C(=O)NNC(=O)/C=C/C(O)=O)cc1	640	(2e)-4-{n'-[4-(4-tert-butyl-benzyl)-pyridine-3-carbonyl]-hydrazino}-4-oxo-but-2-enoic acid
Clc1cc(Cl)cc(NC(=O)[C@@H]2CN(C3CCCCC3)C(=O)C2)c1	641	(3s)-1-cyclohexyl-n-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
OC(=O)[C@H]1C[C@@]12C[C@H](NC2=O)c3ccc(OCc4cc(nc5ccccc45)c6ccccc6)cc3	642	(1s,3r,6s)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid
CC(C)c1onc(c1COc2ccc(c(C)c2)c3ccc4c(c3)n(C)cc4C(O)=O)c5c(Cl)cncc5Cl	643	6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1h-indole-3-carbox ylic acid
OC(=O)c1ccccc1Nc2cccc(Nc3ccccc3C(O)=O)c2C(O)=O	644	2,6-bis[(2-carboxyphenyl)amino]benzoic acid
CC(C)(C)n1nc(c2ccc(Cl)cc2Cl)c(c1O)C(=O)c3ccc(cc3Cl)[S](C)(=O)=O	645	[1-tert-butyl-3-(2,4-dichlorophenyl)-5-hydroxy-1h-pyrazol-4-yl][2-chloro-4-(methylsulfonyl)phenyl]methanone
Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4)c1C	646	2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-n-(1,3,5-trimethyl-1h-pyrazol-4-yl)benzenesulfonamide
FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1	647	5-(1h-pyrrolo[2,3-b]pyridin-3-ylmethyl)-n-[4-(trifluoromethyl)benzyl]pyridin-2-amine
O=C1CCCCN1Cc2cccc(c2)c3cscc3	648	1-[3-(thiophen-3-yl)benzyl]piperidin-2-one
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCCCCCCCCCOc4ccccc4)[C@@H](O)[C@H]3O	649	5'-o-[(11-phenoxyundecanoyl)sulfamoyl]adenosine
CC1=CN([C@@H]2CC[C@@H](C2)OC(C(O)=O)C(O)=O)C(=O)NC1=O	64A	{[(1s,3r)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)cyclopentyl]oxy}propanedioic acid
COC(=O)C(/C#N)=C/1SCC(=O)N/1c2ccc(OC)cc2F	64B	methyl (2z)-cyano[3-(2-fluoro-4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CCc1n[nH]c2OC(=O)c3ccccc3c12	64C	1-ethylisochromeno[3,4-c]pyrazol-5(3h)-one
OC(=O)N1CCC(CC1)CN[S](=O)(=O)c2ccc(Cl)cc2	64D	4-({[(4-chlorophenyl)sulfonyl]amino}methyl)piperidine-1-carboxylic acid
CCCc1n[nH]c2OC(=O)c3ccccc3c12	64E	1-propylisochromeno[3,4-c]pyrazol-5(3h)-one
CCCCc1n[nH]c2OC(=O)c3ccccc3c12	64F	1-butylisochromeno[3,4-c]pyrazol-5(3h)-one
Oc1c(F)c(F)c(c(F)c1F)c2c(F)c(F)c(O)c(F)c2F	64I	2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol
Cc1c(Sc2ccc(OC(F)(F)F)cc2)sc3nc(N)nc(N)c13	64J	5-methyl-6-{[4-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
O[C@@H]1CO[C@H](O)[C@@H](O)[C@@H]1O	64K	alpha-d-arabinopyranose
CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(O)=O)cc2Br)ccc1O	64L	kb2115
COc1cnc2[nH]cc(Cc3ccc(NCc4ccc(cc4)C(F)(F)F)nc3)c2c1	64M	5-[(5-methoxy-1h-pyrrolo[2,3-b]pyridin-3-yl)methyl]-n-[4-(trifluoromethyl)benzyl]pyridin-2-amine
CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(c2)c3ccc(cc3)C(N)=O)c(Cl)c1	64N	5'-[2,6-dichloro-4-(propanoylamino)phenoxy]-2'-hydroxybiphenyl-4-carboxamide
CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(c2)c3ccc(NC(N)=O)cc3)c(Cl)c1	64O	n-(4-{[4'-(carbamoylamino)-6-hydroxybiphenyl-3-yl]oxy}-3,5-dichlorophenyl)propanamide
C[C@@]1(N)CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	64P	5-aminothymidine 5'-(dihydrogen phosphate)
Cc1cc(Nc2ccccc2C)n3cnnc3n1	64Q	7-methyl-n-(o-tolyl)-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
C[C@H]1Oc2ccc(C)cc2NC1=O	64R	(2r)-2,6-dimethyl-2h-1,4-benzoxazin-3(4h)-one
CCNc1ncnc2cc(OC)c(OC)cc12	64S	n-ethyl-6,7-dimethoxyquinazolin-4-amine
C[C@@]1(O)CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	64T	5-hydroxy-thymidine-5'-monophosphate
N[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3cccc(Cl)c3	64U	3-cyclohexyl-d-alanyl-n-(3-chlorobenzyl)-l-prolinamide
CN1CCC(CC1)N(CC(O)=O)c2ccc3cnc(Nc4ccc(cc4F)n5ccc(CO)n5)cc3n2	64V	2-[[7-[[2-fluoranyl-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]amino]-1,6-naphthyridin-2-yl]-(1-methylpiperidin-4-yl)amino]ethanoic acid
CNC(=O)Nc1ccc(cc1)[S](N)(=O)=O	64W	4-[(methylcarbamoyl)amino]benzene-1-sulfonamide
N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(O)=O	64X	5-bromo-l-tryptophan
CC(C)=CCC\C(C)=C\CO	64Z	geraniol
C/C=C(C)/CCC=C(C)C	650	beta-myrcene
O[C@@]1(CN2CCC1CC2)c3ccc(cc3)c4ccccc4	651	(3r)-3-biphenyl-4-yl-1-azabicyclo[2.2.2]octan-3-ol
CC(C)(O)c1cn(c2ccc(cc2)c3cccc(c3)[S](C)(=O)=O)c(n1)C(C)(C)c4ccccc4Cl	652	2-{2-[2-(2-chlorophenyl)propan-2-yl]-1-[3'-(methylsulfonyl)biphenyl-4-yl]-1h-imidazol-4-yl}propan-2-ol
NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(CC[NH3+])cc(c3[O-])c4ccccc4	653	5-(2-aminoethyl)-3-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-1,1'-biphenyl-2-olate
Cc1ccc(Cn2cnc(c2)c3sccc3)cc1	654	4-(2-thienyl)-1-(4-methylbenzyl)-1h-imidazole
NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cccc(OC4CCCC4)c3[O-]	655	2-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-6-(cyclopentyloxy)benzenolate
CC(C)COc1cccc(c1[O-])c2[nH]c3ccc(cc3n2)C(N)=[NH2+]	656	2-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-6-isobutoxybenzenolate
Nc1sc2cc(OC(F)(F)F)ccc2n1	657	6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
Cc1cc(C)n(n1)c2nccc(Nc3ccc(Cl)cc3)n2	658	n-(4-chlorophenyl)-2-(3,5-dimethyl-1h-pyrazol-1-yl)pyrimidin-4-amine
CNc1ncnc2n(cnc12)[C@@H]3O[C@H](\C=C\CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@H](F)[C@H]3O	659	n-[(e)-3-[(2r,3r,4s,5r)-3-fluoro-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
COc1ccccc1c2c3C(=O)CC(C)(C)Cc3nc4[nH]nc(C)c24	65A	4-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-5h-pyrazolo[3,4-b]quinolin-5-one
Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(N)c2Br)C#N	65B	4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
Cc1c[nH]c(n1)c2cnc(NCCNc3ccc(cn3)C#N)nc2c4ccc(Cl)cc4Cl	65C	chir99021
CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1	65D	octyl 3,4,5-trihydroxybenzoate
COc1ccc(Sc2n(C)c3nc(N)nc(N)c3c2C)cc1	65H	6-[(4-methoxyphenyl)sulfanyl]-5,7-dimethyl-7h-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC)CO[P](O)(=O)OCCN	65I	(9r,12r)-15-amino-12-hydroxy-6,12-dioxo-7,11,13-trioxa-12lambda~5~-phosphapentadecan-9-yl undecanoate
CCn1c(Sc2cccc(OC)c2)c(C)c3c(N)nc(N)nc13	65J	7-ethyl-6-[(3-methoxyphenyl)sulfanyl]-5-methyl-7h-pyrrolo[2,3-d]pyrimidine-2,4-diamine
NC(=N)c1ccc(cc1)C(O)=O	65K	4-carbamimidoylbenzoic acid
OCc1ccn(n1)c2ccc(Nc3cc4nc(OC5CCNCC5)ccc4cn3)c(F)c2	65L	[1-[3-fluoranyl-4-[(2-piperidin-4-yloxy-1,6-naphthyridin-7-yl)amino]phenyl]pyrazol-3-yl]methanol
CN(Cc1ccccc1)C(=O)Nc2cccc(c2)[S](N)(=O)=O	65M	3-{[benzyl(methyl)carbamoyl]amino}benzene-1-sulfonamide
CN(c1ccc(OC(F)(F)F)cc1)c2ccc3nc(N)nc(N)c3n2	65N	n~6~-methyl-n~6~-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-2,4,6-triamine
Cc1c(Sc2cccc3ccccc23)sc4nc(N)nc(N)c14	65O	5-methyl-6-(naphthalen-1-ylsulfanyl)thieno[2,3-d]pyrimidine-2,4-diamine
Cc1nc2n(Cc3ccc(F)c(F)c3)ccc2c(c4ccc5OCCCc5c4C)c1[C@H](OC(C)(C)C)C(O)=O	65P	(2s)-tert-butoxy[1-(3,4-difluorobenzyl)-6-methyl-4-(5-methyl-3,4-dihydro-2h-chromen-6-yl)-1h-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
Cc1c(Sc2cccc(OC(F)(F)F)c2)sc3nc(N)nc(N)c13	65Q	5-methyl-6-{[3-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc3scc(n3)c4ccncc4	65R	2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-n-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide
OC(=O)C(=O)CF	65S	3-fluoro-2-oxopropanoic acid
N[S](=O)(=O)c1ccc(CO\N=C/C(O)=O)cc1	65T	(2e)-2-[(4-sulfamoylphenyl)methoxyimino]ethanoic acid
CN1C(=O)[C@H](COc2ccccc12)NC(=O)c3cc(Cc4ccccc4)on3	65U	5-benzyl-n-[(3s)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
OC(=O)c1cccc(Oc2cccc3nc(ccc23)c4cn(nn4)c5ccc(O)c(F)c5)c1	65V	3-({2-[1-(3-fluoro-4-hydroxyphenyl)-1h-1,2,3-triazol-4-yl]quinolin-5-yl}oxy)benzoic acid
CC(C)(Oc1ccc(cc1)c2cccc3ccccc23)C(O)=O	65W	2-methyl-2-[4-(naphthalen-1-yl)phenoxy]propanoic acid
Clc1ccc2nc(N3CCCCC3)c(c4[nH]nnn4)c(c5ccccc5)c2c1	65X	6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1h-tetrazol-5-yl)quinoline
CC(C)c1cccc(c1)c2c3cc(Cl)ccc3nc(C(C)C)c2C(O)=O	65Y	6-chloro-2-isopropyl-4-(3-isopropyl-phenyl)-quinoline-3-carboxylic acid
OC(=O)c1c(nc2c(Cl)cc(Cl)cc2c1c3ccccc3)N4CCCCC4	65Z	6,8-dichloro-4-phenyl-2-(piperidin-1-yl)quinoline-3-carboxylic acid
OC[C@H]1O[C@H](C[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1O	660	[[(2~{r},3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[[(2~{s},3~{r},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]phosphinic acid
O[C@H]1[C@H](CO[P](O)(O)=O)O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	661	beta-d-glucopyranosylmethanol 3,4,6,1'-tetrakisphosphate
CCCNc1ncnc2n(cnc12)[C@@H]3O[C@H](\C=C\CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@H](C)[C@H]3O	662	5-(4-fluorophenyl)-2,3-dihydroxy-n-[(e)-3-[(2r,3r,4r,5r)-4-hydroxy-3-methyl-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]benzamide
COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c3scc(Cc4nccn4C)c3Cl	663	3-chloro-n-(4-chloro-2-{[(5-chloropyridin-2-yl)amino]carbonyl}-6-methoxyphenyl)-4-[(1-methyl-1h-imidazol-2-yl)methyl]thiophene-2-carboxamide
CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3nccc(n3)c4cc5C(=O)NCCc5n4C)c2	664	1-methyl-2-(2-{[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)-1,5,6,7-tetrahydro-4h-pyrrolo[3,2-c]pyridin-4-one
Brc1cccc(NC(=O)[C@@H]2CN(C3CCCCC3)C(=O)C2)c1	665	(3s)-n-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
C[C@@H]1CC(=O)NN=C1c2ccc(NC3=C(Cc4cccc(I)c4)C(=O)CCC3)cc2	666	6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4,5-dihydropyridazin-3(2h)-one
N[S](=O)(=O)Oc1ccc2C3=C(CCCCC3)C(=O)Oc2c1	667	6-oxo-8,9,10,11-tetrahydro-7h-cyclohepta[c][1]benzopyran-3-o-sulfamate
CC(C)[C@@](O)(C(=O)N1CCC(CC1)C2CCN(CC2)c3ccc(c(Cl)c3)C(=O)N(C)C)C(F)(F)F	668	2-chloro-4-{1'-[(2r)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-n,n-dimethylbenzamide
OC(=O)CCCCCn1c(cc2cc(OCc3c(Cl)cccc3Cl)ccc12)C(O)=O	669	1-(5-carboxypentyl)-5-(2,6-dichlorobenzyloxy)-1h-indole-2-carboxylic acid
Nc1ncnc2n(cc(c3cccc(OCc4ccccc4)c3)c12)[C@@H]5C[C@@H](C5)CN6CCC6	66A	7-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzyloxy)phenyl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CC\C=C/C/C=C\C\C=C/C\C=C/CC\C=C\CC(=O)CCCCC(O)=O	66B	(8e,12z,15z,18z,21z)-6-oxotetracosa-8,12,15,18,21-pentaenoic acid
NCCC(=O)N1Cc2ccccc2c3n(nnc3c4ccccc14)c5ccc(C[C@H](N)C(O)=O)cc5	66C	4-[8-(beta-alanyl)-8,9-dihydro-1h-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl]-l-phenylalanine
CC[C@@H](C)C[C@](C)(N)C(O)=O	66D	(4r)-2,4-dimethyl-l-norleucine
CCN[C@@H](C(C)C)C(O)=O	66E	n-ethyl-l-valine
CN1C(=N[C@@](C)(C[S]1(=O)=O)c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N	66F	n-{3-[(5r)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2h-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
OC(/S)=C1/N=C(OC1=O)[C@@H]2CCCN2	66G	(4z)-4-[hydroxy(sulfanyl)methylidene]-2-[(2s)-pyrrolidin-2-yl]-1,3-oxazol-5(4h)-one
CN1C(=N)N[C@](C1=O)(c2ccccc2)c3cccc(NC(=O)c4occc4)c3	66H	n-{3-[(2e,4r)-2-imino-1-methyl-5-oxo-4-phenylimidazolidin-4-yl]phenyl}furan-2-carboxamide
N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3nc(OC(F)F)c4c(N)ncnc34	66I	{(2r,3s,4r,5r)-5-[4-amino-3-(difluoromethoxy)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl}methyl [(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]sulfamate (non-preferred name)
CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C@]3(C)C[S](=O)(=O)N(C)C(=N)N3	66J	(3e,5s)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide
CN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(OC4CCN(CC4)C(=O)c5cccnc5)c3	66K	4-[(4-methylpiperazin-1-yl)methyl]-n-(4-methyl-3-{[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]oxy}phenyl)-3-(trifluoromethyl)benzamide
Fc1ccc(NC(=O)C2(CC2)C(=O)Nc3ccc(Oc4ccnc5cc(OCCN6CCOCC6)ncc45)c(F)c3)cc1	66L	n-[3-fluoro-4-({7-[2-(morpholin-4-yl)ethoxy]-1,6-naphthyridin-4-yl}oxy)phenyl]-n'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCCCCCC(=O)N[C@H](CC(O)=O)C(O)=O	66M	(2r)-2-{[6-({[(2s,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}butanedioic acid (non-preferred name)
C[C@H](N)C(N)=O	66N	l-alaninamide
C[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	66O	alpha-l-6-dexoy-gulopyranose
N[C@H]1CC[C@H](CC1)NC2=C(C(=O)NC=C2)c3[nH]c4ccccc4n3	66P	4-[(4-aminocyclohexyl)amino]-3-(1h-benzimidazol-2-yl)-1h-pyridin-2-one
COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)[C@H]4N[C@@H](Cc5c4[nH]c6ccccc56)C(O)=O	66R	trans-ned 19
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	66S	s-[2-({n-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
COc1cc(CCc2cc([nH]n2)NC(=O)c3ccc(cc3)N4C[C@@H](C)N[C@@H](C)C4)cc(OC)c1	66T	n-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1h-pyrazol-5-yl}-4-[(3r,5s)-3,5-dimethylpiperazin-1-yl]benzamide
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	66U	(1r,2s,3s,4r,5s,6r)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1NCCCCCCCCN=[N+]=N	66V	1-(8-{[(1s,2r,3s,4s,5r,6r)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]amino}octyl)triaza-1,2-dien-2-ium
CNc1nccc(n1)N2CC[C@@H](C2)NC(=O)Nc3ccc(CN4CCOCC4)c(c3)C(F)(F)F	66X	n-{(3s)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl}-n'-{4-[(morpholin-4-yl)methyl]-3-(trifluoromethyl)phenyl}urea
O=C1N[C@H]2C[C@@H]1C=C2	66Y	(1s,4r)-2-azabicyclo[2.2.1]hept-5-en-3-one
O=C1N[C@@H]2C[C@H]1C=C2	66Z	(1~{s},4~{r})-3-azabicyclo[2.2.1]hept-5-en-2-one
[Fe]|1|2|3|4|5|6|7|8(|[CH]9[C]|1=[C]|2[C]|3=[C]|49)|[C]%10=[C]|5[C]|6([C]|7=[C]|8%10)c%11cn(nn%11)c%12ccc(cc%12)[S](N)(=O)=O	670	p-(4-ferrocenyl-1h-1,2,3-triazol-1-yl)benzenesulfonamide
Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c3cccc4ccccc34)cc1	671	1-(4-aminobenzyl)-3-{2-[(2r)-2-(naphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl}urea
CC(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](=O)(=O)N[C@@H](Cc2cccc(c2)C(N)=N)C(=O)N3CCN(CC3)C(=O)C4CCN(CC4)C(N)=N	672	(s)-4-(4-(3-(3-carbamimidoylphenyl)-2-(2,4,6-triisopropylphenylsulfonamido)propanoyl)piperazine-1-carbonyl)piperidine-1-carboximidamide
CC(C)NCCCOc1ccc(cc1CC=C)c2ccccc2	673	n-(1-methylethyl)-3-[(3-prop-2-en-1-ylbiphenyl-4-yl)oxy]propan-1-amine
Oc1ccc(cc1)C2=COc3cc(O)c(O)cc3C2=O	674	6,7-dihydroxy-3-(4-hydroxyphenyl)-4h-chromen-4-one
NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc3ccccc3	675	6-[(z)-amino(imino)methyl]-n-phenyl-2-naphthamide
NC[C@@H](NC(=O)C[C@H]1CNC(=O)c2cc(cn12)c3ccnc(F)c3)c4ccccc4	676	n-[(1s)-2-amino-1-phenylethyl]-2-[(4s)-7-(2-fluoro-4-pyridinyl)-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide
C[S](=O)(=O)c1ccc2n3C[C@H](N)[C@H](Cc3nc2c1)c4cc(F)c(F)cc4F	677	(2r,3r)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine
NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cc(CC([O-])=O)cc(Br)c3[O-]	678	(3-{5-[amino(iminio)methyl]-1h-indol-2-yl}-5-bromo-4-oxidophenyl)acetate
OC(=O)c1cc(NC2=C(C(=O)NC2=O)c3cccc(Cl)c3)ccc1Cl	679	2-chloro-5-[4-(3-chloro-phenyl)-2,5-dioxo-2,5-dihydro-1h-pyrrol-3-ylamino]-benzoic acid
FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4	67A	3-(1-phenyl-1h-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1h)-one
CN(C)C(=O)c1cccc(c1)C2=CN(C)C(=O)c3[nH]ccc23	67B	n,n-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1h-pyrrolo[2,3-c]pyridin-4-yl)benzamide
CN(C)C(=O)c1cccc(c1)C2=CN(CCC=C)C(=O)c3[nH]ccc23	67C	3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1h-pyrrolo[2,3-c]pyridin-4-yl]-n,n-dimethylbenzamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[S](=O)(=O)NC(=O)CCc2c[nH]c3ccccc23)n4cnc5c6nccn6cnc45	67D	3-(5-o-{[3-(1h-indol-3-yl)propanoyl]sulfamoyl}-beta-d-ribofuranosyl)-3h-imidazo[2,1-i]purine
CC(C)[C@H](N(CCNC(=S)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O	67F	(2s)-2-{[2-({[(2r,3r,4r,5s,6r)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]carbamothioyl}amino)ethyl](biphenyl-4-ylsulfonyl)amino}-3-methylbutanoic acid (non-preferred name)
FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[C@H]4C[C@@H]4C#N)C(F)(F)F)n1	67G	(1s,2s)-2-[7-{[5-chloro-3-(trifluoromethyl)-1h-pyrazol-1-yl]methyl}-5-oxo-2-(trifluoromethyl)-5h-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
CCN(CC1=CC(=O)N2C(=N1)SC(=C2C(=O)NC)C)c3ccc(F)cc3	67H	7-{[ethyl(4-fluorophenyl)amino]methyl}-n,2-dimethyl-5-oxo-5h-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
N[C@@H](Cc1c[nH]c2c(Br)cc(Br)cc12)C(O)=O	67I	(2s)-2-azanyl-3-[5,7-bis(bromanyl)-1h-indol-3-yl]propanoic acid
CCNC(=O)C1=C(C)SC2=NC(=CC(=O)N12)Cc3cccc(c3F)C(F)(F)F	67J	n-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5h-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
Oc1cc(C=O)nc(c1)c2ccccn2	67K	4-hydroxy[2,2'-bipyridine]-6-carbaldehyde
OCc1cc(O)cc(n1)c2ccccn2	67L	6-(hydroxymethyl)[2,2'-bipyridin]-4-ol
CC(C)[C@@H](N(Cc1cn(CCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)nn1)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O	67M	(2r)-2-[({1-[3-({(2r,3r,4r,5s,6r)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2h-pyran-2-yl}oxy)propyl]-1h-1,2,3-triazol-4-yl}methyl)(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid (non-preferred name)
CN1C=Cc2cc[nH]c2C1=O	67N	6-methyl-1,6-dihydro-7h-pyrrolo[2,3-c]pyridin-7-one
C[C@H]1COC(=O)Nc2cc(F)c(O)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c5ccc1c(C)c5)c2	67O	(2r,15r)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
Fc1ccc(cc1Cl)[S](=O)(=O)NCc2ccc(cc2)C(=O)NNC(=O)c3ccccc3	67P	n-({4-[2-(benzenecarbonyl)hydrazinecarbonyl]phenyl}methyl)-3-chloro-4-fluorobenzene-1-sulfonamide
CC1=NCC(=[SH]1)CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(F)c3)c(C)n2	67Q	5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-n-[(2-methyl-4h-1lambda~4~,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
Cc1sc(CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(Cl)c3)cn2)cn1	67R	5-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)-n-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
CC(C)[C@@H]1CN(CCN1c2ncc(CO)c(n2)C(F)(F)F)c3ccc(CO)c(c3)[S](C)(=O)=O	67S	{2-[(2r)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol
C[C@H](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4ccccc4	67T	2,4-diamino-6-{[(1s)-1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl]amino}pyrimidine-5-carbonitrile
CC(C)c1nn(C)cc1c2[nH]c3cc(Br)cnc3n2	67U	6-bromo-2-[1-methyl-3-(propan-2-yl)-1h-pyrazol-4-yl]-1h-imidazo[4,5-b]pyridine
COC(=O)c1cc2c([nH]c3c(cccc23)C4CC4)nc1C	67V	methyl 8-cyclopropyl-2-methyl-9h-pyrido[2,3-b]indole-3-carboxylate
OC(=O)Cc1ccccc1C(=O)Nc2ccc(cc2)c3cc[nH]n3	67W	(2-{[4-(1h-pyrazol-3-yl)phenyl]carbamoyl}phenyl)acetic acid
C[C@H]1CNc2c(C1)cccc2[S](N)(=O)=O	67X	(3r)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
OCC(=O)N[C@@H]1CCCc2ccccc12	67Y	2-hydroxy-n-[(1r)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
COc1ccc(OC)c(c1)[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(N)cc3	67Z	1-(4-aminobenzyl)-3-{2-[(2r)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea
CNC1=C(C(=O)NC(=N1)N)[N+]([O-])=O	680	6-methylamino-5-nitroisocytosine
CC(C)[C@H](NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)N)[C@H](O)c3oc(nn3)C(C)(C)C	681	2-(5-amino-6-oxo-2-phenyl-6h-pyrimidin-1-yl)-n-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-(methylethyl)-2-hydroxyethyl]acetamide
CC(C)[C@H](NC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)c1sccn1	682	n~2~-(aminocarbonyl)-n~1~-{4-{[amino(imino)methyl]amino}-1-[hydroxy(1,3-thiazol-2-yl)methyl]butyl}valinamide
Cc1ccc(Nc2ccccc2C(O)=O)c(c1)C(O)=O	683	2-[(2-carboxyphenyl)amino]-5-methylbenzoic acid
Nc1nc(N)c2nc(CN3c4ccccc4C=Cc5cc(OCCCC(O)=O)ccc35)cnc2n1	684	4-({5-[(2,4-diaminopteridin-6-yl)methyl]-5h-dibenzo[b,f]azepin-2-yl}oxy)butanoic acid
C[C@@H](CO)NC(=O)c1sc(nc1C)c2ccnc(Nc3cc(C)cc(C)c3)n2	685	2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-n-[(1s)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccc(Br)cc1)C(=O)c2ccc(nc2)N3CCN(CC3)c4ccc(cc4)N5CCN(CC5)C(=O)c6ccc(C(O)=O)c(c6)C7=C8C=CC(=O)C=C8Oc9cc(O)ccc79)C(O)=O)C(O)=O	686	n-({(1s)-5-[(4-bromobenzyl)({6-[4-(4-{4-[4-carboxy-3-(6-hydroxy-3-oxo-3h-xanthen-9-yl)benzoyl]piperazin-1-yl}phenyl)piperazin-1-yl]pyridin-3-yl}carbonyl)amino]-1-carboxypentyl}carbamoyl)-l-glutamic acid
CC(=O)N[C@@H](Cc1ccc(O[P](O)(O)=O)c(C=O)c1)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O	687	n-acetyl-n-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3-formyl-o-phosphonotyrosinamide
NC(=N)c1ccc(O)c(Oc2cc(cc(Oc3cccc(c3)c4[nH]ccn4)n2)C(O)=O)c1	688	2-[amino(imino)methyl]-2-hydroxyphenoxy]-6-[3-(4,5-dihydro-1h-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
C[C@H]1C=C(C)[C@@H]2[C@H](C)[C@@]1(CO)CO[C@@H]2c3ccc(O)cc3	689	4-[(1s,2s,5s)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CN1C=Nc2sc(C(O)=O)c(C)c2C1=O	68A	3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
O=C(Nc1cncnc1)c2ccccc2	68B	n-(pyrimidin-5-yl)benzamide
Cc1c(sc2N=CNC(=O)c12)C(=O)Nc3scnn3	68C	5-methyl-4-oxo-n-(1,3,4-thiadiazol-2-yl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
Cc1c(sc2N=CNC(=O)c12)C(=O)Nc3ccccc3CC(O)=O	68D	{2-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl}acetic acid
COc1cc(C)c(cc1c2sc(cc2)C#CCO)C(=O)N[S](=O)(=O)c3cccc4cccnc34	68E	5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-n-[(quinolin-8-yl)sulfonyl]benzamide
C[C@@H]1N[C@@H](CCCC[C@@H]2N[C@@H](C)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O	68F	(2s,3s,4r,5s,2's,3's,4'r,5's)-2,2'-(butane-1,4-diyl)bis(5-methylpyrrolidine-3,4-diol)
CCC1=C(C)C2=NC1=Cc3n4[Mg][N@@]5C(=C2)C(=C(CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C5=C6C7=NC(=Cc4c(CC)c3C)C(=C7C(=O)[C@]6(O)C(=O)OC)C)C	68G	13'2-hydroxyl-chlorophyll a
CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1	68H	salbutamol
CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3C#CCC4(CC4)NC(=O)c5ccc(F)cc5	68J	n-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide
CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3CCc4ccc(NC(=O)c5ccc(F)cc5)cn4	68K	n-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide
NC1=N[C@@]2(CO1)c3cc(NC(=O)c4ccc(Cl)cn4)ccc3Oc5cnc(cc25)C6=CCCOC6	68L	n-[(5s)-2'-amino-3-(5,6-dihydro-2h-pyran-3-yl)-5'h-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-7-yl]-5-chloropyridine-2-carboxamide
C[C@H](Cc1cc2cc(ccc2nc1N)c3ncccc3C)C(=O)NCCC(C)(C)C	68M	(2r)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-n-(3,3-dimethylbutyl)-2-methylpropanamide
OC[C@H]1NCCc2ccccc12	68N	[(1s)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
CCc1cc(O)c(Oc2ccccc2F)cc1F	68O	5-ethyl-4-fluoro-2-(2-fluorophenoxy)phenol
CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3	68P	(1s)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
OC(=O)c1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1	68Q	3-{[(3,4-dichlorophenyl)carbamoyl]amino}benzoic acid
C[C@H](Nc1ncnc(N)c1C#Cc2c[nH]nc2)C3=Nc4cccc(Cl)c4C(=O)N3c5ccccc5	68R	2-[(1s)-1-({6-amino-5-[(1h-pyrazol-4-yl)ethynyl]pyrimidin-4-yl}amino)ethyl]-5-chloro-3-phenylquinazolin-4(3h)-one
COc1cccc(c1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO	68T	5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-n-[(3-methoxyphenyl)sulfonyl]benzamide
CNC(=O)c1ccc2cncc(c3ccc4N(C)[S](=O)(=O)Cc4c3)c2n1	68U	n-methyl-8-(1-methyl-2,2-dioxo-2,3-dihydro-1h-2lambda~6~,1-benzothiazol-5-yl)-1,6-naphthyridine-2-carboxamide
OC(=O)c1cccc(NC(=O)Nc2ccc(Br)cc2)c1	68V	3-{[(4-bromophenyl)carbamoyl]amino}benzoic acid
OC(=O)c1cccc(NC(=O)Nc2cccc(c2)c3ccccc3)c1	68W	3-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}benzoic acid
CCCCCC\C=C\CCCCC\C=C/C(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	68X	(2~{z},9~{e})-~{n}-[(2~{r},3~{s},4~{r},5~{s},6~{s})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]hexadeca-2,9-dienamide
C[C@@H]1CC(=O)Nc2ccc(O[C@H](C)c3ccccc3)cc2N1	68Y	(4r)-4-methyl-7-[(1r)-1-phenylethoxy]-1,3,4,5-tetrahydro-2h-1,5-benzodiazepin-2-one
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)C3)C(=O)N1	68Z	1r,2s,4r)-4-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-2-oxidanyl-cyclopentyl]methyl dihydrogen phosphate
CNC(=O)c1c(oc2cc(N(CC[C@H]3OB(O)c4ccccc34)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6	690	5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3r)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-n-methyl-1-benzofuran-3-carboxamide
CC(=O)Nc1cnc2ccccc2c1	691	n-(quinolin-3-yl)acetamide
CNCc1ccccc1c2sccc2	692	n-methyl-1-(2-thiophen-2-ylphenyl)methanamine
NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(c3[O-])c4ccccc4F)[C@@H](CC([O-])=O)C([O-])=O	693	2-(5-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-2'-fluoro-6-oxido-1,1'-biphenyl-3-yl)succinate
OC(=O)COc1c(Br)c(sc1C(O)=O)c2ccc(O)cc2	694	4-bromo-3-(carboxymethoxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid
CN[S](=O)(=O)c1ccc2cccc(CCNC(C)=O)c2c1	695	n-{2-[7-(methylsulfamoyl)naphthalen-1-yl]ethyl}acetamide
NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cccc(c3[O-])c4ccccc4	696	3-{5-[amino(iminio)methyl]-1h-indol-2-yl}-1,1'-biphenyl-2-olate
Oc1ccc(cc1)c2oc3c(cc(O)cc3C#N)c2	697	5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile
CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(C)(C)C)c3sccn3)C(O)=O)C(O)=O	698	(2s,4s,5r)-1-(4-tert-butylbenzoyl)-2-isobutyl-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid
CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(F)(F)F)c3sccc3)C(O)=O)C(O)=O	699	(2s,4s,5r)-2-isobutyl-5-(2-thienyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
C[C@@H]1CC(=O)Nc2cccc(C(=O)NCc3ccccc3)c2N1	69A	(4r)-n-benzyl-4-methyl-2-oxo-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-6-carboxamide
C[C@@H]1CC(=O)Nc2cccc(c3ccc4n(C)nc(C5CC5)c4c3)c2N1	69B	(4r)-6-(3-cyclopropyl-1-methyl-1h-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2h-1,5-benzodiazepin-2-one
CSc1sc(c2C[C@@H](NC(=O)c12)c3ccccc3)c4cc[nH]n4	69C	(6r)-3-(methylsulfanyl)-6-phenyl-1-(1h-pyrazol-3-yl)-6,7-dihydrothieno[3,4-c]pyridin-4(5h)-one
CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(Br)cc3	69D	(1s)-1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
C[C@@H]1CC(=O)Nc2cccc(c3ccc4n(C)nc(c5cnn(C)c5)c4c3)c2N1	69E	(4r)-4-methyl-6-[1-methyl-3-(1-methyl-1h-pyrazol-4-yl)-1h-indazol-5-yl]-1,3,4,5-tetrahydro-2h-1,5-benzodiazepin-2-one
C[C@@H]1CC(=O)Nc2cccc(c2N1)c3cccc(OCc4ccccc4)c3	69F	(4r)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2h-1,5-benzodiazepin-2-one
C/C=C/CN1C=C(c2cccc(c2)C(=O)N(C)C)c3cc[nH]c3C1=O	69G	3-{6-[(2e)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1h-pyrrolo[2,3-c]pyridin-4-yl}-n,n-dimethylbenzamide
CCCCCCc1cc(O)c(Oc2ccccc2C)cc1F	69H	4-fluoro-5-hexyl-2-(2-methylphenoxy)phenol
OC[C@H]1O[C@@H](CO[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	69I	beta-d-glucopyranosylmethanol 3,4,1'-trisphosphate
CCc1cc(O)c(Oc2ccccc2[N+]([O-])=O)cc1F	69J	5-ethyl-4-fluoro-2-(2-nitrophenoxy)phenol
CCc1cc(O)c(Oc2cccnc2C)cc1F	69K	5-ethyl-4-fluoro-2-[(2-methylpyridin-3-yl)oxy]phenol
Nc1cccc(c1)c2cccc(c2)c3c(N)[nH]nc3c4ccc(O)cc4	69M	4-[5-amino-4-(3'-amino[1,1'-biphenyl]-3-yl)-1h-pyrazol-3-yl]phenol
CCCC(=O)C(O)=O	69O	2-oxopentanoic acid
C1CN(CCN1)c2ncnc3[nH]cnc23	69P	6-piperazin-1-yl-9h-purine
CC(C)(O)CNc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)c3cccc(n3)C(F)(F)F	69Q	2-methyl-1-[(4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl)amino]propan-2-ol
Oc1ccc(cc1)c2n[nH]c(NCc3c[nH]cn3)c2c4ccc(O)cc4	69R	4,4'-(5-{[(1h-imidazol-4-yl)methyl]amino}-1h-pyrazole-3,4-diyl)diphenol
Nc1cccc(c1)c2cc(ccc2O)c3c(N)[nH]nc3c4ccc(O)cc4	69S	3'-amino-5-[5-amino-3-(4-hydroxyphenyl)-1h-pyrazol-4-yl][1,1'-biphenyl]-2-ol
Oc1ccc(Nc2[nH]nc(c2)c3ccc(O)cc3)cc1	69T	4-{5-[(4-hydroxyphenyl)amino]-1h-pyrazol-3-yl}phenol
Oc1ccc(CNc2[nH]nc(c3ccc(O)cc3)c2c4ccc(O)cc4)cc1	69U	4,4'-(5-{[(4-hydroxyphenyl)methyl]amino}-1h-pyrazole-3,4-diyl)diphenol
O=C(Cc1ccccc1)Nc2sc(OC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2	69V	2-phenyl-n-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
Nc1cccc(c1)c2cccc(c2)c3cn[nH]c3N	69W	4-(3'-amino[1,1'-biphenyl]-3-yl)-1h-pyrazol-5-amine
N[C@@H](Cc1ccc(O)cc1)C(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	69X	5'-o-[(s)-{[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}(hydroxy)phosphoryl]adenosine
FC(F)(F)CCC(=O)N1CCC2(CC1)CC(=NO2)c3ccccc3	69Y	4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one
Cc1ncc2sc(nn12)C(=O)N3CCC[C@H]3c4ccc(Cl)cc4	69Z	[(2s)-2-(4-chlorophenyl)pyrrolidin-1-yl](5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone
N[C@@H](CCCCCC(=O)NO)C(O)=O	6A0	(2s)-2-amino-8-(hydroxyamino)-8-oxooctanoic acid
COc1ccc2n3cnc4CC[C@H](NCC[N+](C)(C)O)c(c(O)c2c1)c34	6A1	hydroxy(2-{[(5s)-6-hydroxy-8-methoxy-4,5-dihydro-3h-imidazo[4,5,1-de]acridin-5-yl]amino}ethyl)dimethylammonium
CCCCCCCCCCCCCC(=O)OC[C@H]1CO[P]([S-])(=S)O1	6A4	(4s)-2-sulfanylidene-4-[(tetradecanoyloxy)methyl]-1,3,2lambda~5~-dioxaphospholane-2-thiolate
Cc1nc2nc(cn2c(c1CN)c3ccc(Cl)cc3Cl)C(=O)N4CCOCC4	6A5	sa-(+)-(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl)(morpholino)methanone
Nc1n[nH]c2ccc(cc12)C(=O)N3CCCC[C@H]3c4ccc(F)cc4	6A6	(3-amino-1h-indazol-5-yl)[(2s)-2-(4-fluorophenyl)piperidin-1-yl]methanone
Cc1n[nH]c2ncc(cc12)C(=O)N3CCC[C@H]3c4ccc(Cl)cc4	6A7	[(2s)-2-(4-chlorophenyl)pyrrolidin-1-yl](3-methyl-1h-pyrazolo[3,4-b]pyridin-5-yl)methanone
NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)B3OC[C@H](CO)O3)cc1	6A8	((r)-1-((s)-3-(4-(aminomethyl)phenyl)-2-benzamidopropaneamido)-4-guanidinobutyl)boronic acid, cyclic double ester with glycerol
COCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	6A9	 n-9'-methoxynonyl-1-deoxynojirimycin
Nc1ccccc1C(O)=O	6AB	6-aminobenzoic acid
C=CC#N	6AC	prop-2-enenitrile
CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1	6AD	2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate)
C[C@@H](O)[C@@H](C)Nc1ccnc(Nc2ccc(cc2)[S](N)(=O)=O)n1	6AE	4-[(4-{[(2r,3r)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide
C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(cc2)[S@](=N)(=O)C3CC3)ncc1Br	6AF	(2r,3r)-3-[(5-bromo-2-{[4-(s-cyclopropylsulfonimidoyl)phenyl]amino}pyrimidin-4-yl)oxy]butan-2-ol
NCCCCCCO	6AH	6-aminohexan-1-ol
Nc1ccc2cn[nH]c2c1	6AI	1h-indazol-6-amine
CN1C(=O)CN2C(=O)c3n(Cc4cc(F)ccc4C#N)c(nc3N=C12)N5CCC[C@@H](N)C5	6AJ	2-({2-[(3r)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1h-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile
Cn1ccc2c1cc(cc2N3CCCn4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)nn(C)c7C)C(O)=O	6AK	4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1h-pyrazol-4-yl)-4,5-dihydro-1h-[1,4]diazepino[1,2-a]indol-2(3h)-yl}-1-methyl-1h-indole-6-carboxylic acid
Cn1nc(C)c(c1C)c2c(Cl)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c([nH]c23)C(=O)Nc5cccc(c5)C(O)=O	6AL	3-({6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethyl-1h-pyrazol-4-yl)-1h-indole-2-carbonyl}amino)benzoic acid
Nc1nc(N)nc(O)n1	6AM	4,6-diamino-1,3,5-triazin-2-ol
O[S](=O)(=O)c1ccc2cc(ccc2c1)N=C3C=CCC=C3	6AN	6-[(1e)-cyclohexa-2,4-dien-1-ylideneamino]naphthalene-2-sulfonate
CC[C@H](N)C(=O)N[C@@H](Cc1ccc(cc1)c2ccccc2)C=N	6AO	(2s)-2-azanyl-n-[(2s)-1-azanylidene-3-(4-phenylphenyl)propan-2-yl]butanamide
Nc1nc(N)c2nc[nH]c2n1	6AP	9h-purine-2,6-diamine
Fc1ccc(cc1)n2ccnc2	6AQ	1-(4-fluorophenyl)-1h-imidazole
Brc1ccc(cc1)n2ccnc2	6AR	1-(4-bromophenyl)-1h-imidazole
CCCCCCSC1=C(C)[C@](O)(\C=C\C(C)=C/C(O)=O)C(C)(C)CC1=O	6AS	(2z,4e)-5-[(1s)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1	6AT	2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate)
CC(=O)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	6AU	6-acetyluridine 5'-phosphate
Nc1cc(Cl)ccc1n2ccnc2	6AV	5-chloro-2-(1h-imidazol-1-yl)aniline
CC[C@@H](CC[C@H](CC)NC(=O)[C@H](CO)NC(=O)N(C)Cc1csc(n1)C(C)C)NC(=O)OCc2scnc2	6AW	1,3-thiazol-5-ylmethyl [(3s,6s)-6-{[n-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-l-seryl]amino}octan-3-yl]carbamate
Nc1oc(Cc2ccc(Cl)cc2)nn1	6AX	5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-amine
Cn1ncc2c(NCc3ccc(Cl)cc3)ncnc12	6AY	n-[(4-chlorophenyl)methyl]-1-methyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)NC(=O)C=C2N=[N+]=[N-]	6AZ	6-azidouridine 5'-(dihydrogen phosphate)
OCc1cccc(Cl)c1Cl	6B0	(2,3-dichlorophenyl)methanol
OCc1[nH]c2cc(Cl)c(Cl)cc2n1	6B1	(5,6-dichloro-1h-benzimidazol-2-yl)methanol
CC(C)C[S](=O)(=O)N[C@H]1CCC(=O)N([C@@H]1c2ccc(Cl)cc2)c3ccc4C(=CC(=O)N(C)c4c3)C	6B2	n-[(2r,3s)-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxopiperidin-3-yl]-2-methylpropane-1-sulfonamide
OC(=O)c1ccccc1c2ccccc2C(=O)Nc3ccc4c(NC(=O)c5ccccc45)c3	6B3	2'-[(6-oxo-5,6-dihydrophenanthridin-3-yl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid
CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(N)cc3	6B4	1-(4-aminobenzyl)-3-(2-{(2r)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-2-oxoethyl)urea
COc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3	6B5	2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4h-1-chromen-4-one
O[Pt](O)(O)O	6B6	platinum(4+) tetrahydroxide
CCCOC(=O)CS[C@@H]1[C@H](C)C(=N[C@@H]1C(O)=O)[C@H](C=O)[C@@H](C)O	6B7	(2~{r},3~{r},4~{r})-4-methyl-3-(2-oxidanylidene-2-propoxy-ethyl)sulfanyl-5-[(2~{s},3~{r})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{h}-pyrrole-2-carboxylic acid
CS[C@@H]1[C@H](C)[C@@H](N=C1C(O)=O)[C@H](C=O)[C@@H](C)O	6B8	(2s,3r,4r)-2-[(2s,3r)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-(methylsulfanyl)-3,4-dihydro-2h-pyrrole-5-carboxylic acid
OC(=O)c1cc(ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24)N=CS	6B9	2-(6-hydroxy-3-oxo-3h-xanthen-9-yl)-5-[(e)-(sulfanylmethylidene)amino]benzoic acid
Fc1ccccc1n2cc(cn2)c3ccncc3OCC4CCNCC4	6BB	4-[1-(2-fluorophenyl)-1h-pyrazol-4-yl]-3-[(piperidin-4-yl)methoxy]pyridine
Oc1n2ncc(C#N)c2nc(Cl)c1Cc3ccccc3	6BC	5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
C[C@@H](CON=C1c2ccccc2c3ccccc13)C(O)=O	6BD	(2s)-3-[(9h-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid
CC(C)COc1cnccc1c2cnn(c2)c3ccc(cc3)N4CCN(C)CC4	6BE	1-methyl-4-(4-{4-[3-(2-methylpropoxy)pyridin-4-yl]-1h-pyrazol-1-yl}phenyl)piperazine
CN1CCN(CC1)c2ccc(cc2)n3cc(cn3)c4ccncc4OCC5CCNCC5	6BF	1-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-yl}-1h-pyrazol-1-yl)phenyl]piperazine
O[C@@H]1O[C@H](CBr)[C@@H](O)[C@H](O)[C@H]1O	6BG	6-bromo-6-deoxy-beta-d-glucopyranose
[O-][N+](=O)c1cccc(c1)C(=O)Nc2cccc(OCc3ccccc3)c2	6BH	n-[3-(benzyloxy)phenyl]-3-nitrobenzamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NCCCCCCNC(=O)CCl)ncnc23	6BI	[(2~{r},3~{s},4~{r},5~{r})-5-[6-(ethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
O=C(NCc1ccccn1)c2ccc(cc2)n3cc(cn3)c4ccncc4	6BJ	n-[(pyridin-2-yl)methyl]-4-[4-(pyridin-4-yl)-1h-pyrazol-1-yl]benzamide
Oc1ccc(cc1O)C2=CC(=O)c3c(O)cccc3O2	6BK	2-(3,4-dihydroxyphenyl)-5-hydroxy-4h-1-benzopyran-4-one
Cc1n[nH]c2OC(=O)c3ccccc3c12	6BL	1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3h)-one
ON1CCC[C@@H](C1=O)[P](O)(O)=O	6BM	[(3s)-1-hydroxy-2-oxopiperidin-3-yl]phosphonic acid
CCC1=C(CN2CCc3c(Cl)cc(OC4CCN(CC4)C(=O)[C@@H](C)O)c(Cl)c3C2=O)C(=O)NC(=C1)C	6BN	5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-({1-[(2r)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-3,4-dihydroisoquinolin-1(2h)-one
Br[Pt](Br)(Br)(Br)(Br)Br	6BP	hexabromoplatinate(iv)
CO[C@H]1[C@@H](CC(=O)O[C@H](C)CC\C=C\C[C@H](O)[C@H](C)C[C@H](CCO)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O[P](O)(O)=O)N(C)C)OC(C)=O	6BQ	phosphorylated josamycin
C[C@@H](O[V]([O-])([O-])([O-])=O)[C@H](N)C(O)=O	6BR	threoninevanadate
Cc1ccccc1c2ccc3nc(N)c(CCC(=O)NCCC(C)(C)C)cc3c2	6BS	3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-n-(3,3-dimethylbutyl)propanamide
OC[C@@H]1NCCc2ccccc12	6BT	[(1r)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
O=C(Nc1n[nH]c2cc(ccc12)c3cccc(N[S](=O)(=O)C4CC4)c3)C5CC5	6BU	n-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1h-indazol-3-yl)cyclopropanecarboxamide
OC[C@H]1O[C@@H](S[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	6BV	(2~{r},3~{s},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-4-[(2~{s},3~{r},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-oxane-2,3,5-triol
C[C@@H]1CCC=C(C)[C@]12CC[C@H](C2)C(C)=C	6BW	(2r,5s,10r)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-ene
O[C@@H](CN1CCOCC1)C[S](O)(=O)=O	6BX	(2s)-2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid
O[C@H](CN1CCOCC1)C[S](O)(=O)=O	6BY	(2r)-2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid
CNc1ncc2C=C(C(=O)N(CCCN)c2n1)c3ccc(cc3Cl)N4C=CN=C(C)C4=O	6BZ	8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2h)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8h)-one
COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3oc(Cl)cc3	6C0	methyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1h-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate
OB(O)c1ccccc1OCc2cccc(Cl)c2	6C1	{2-[(3-chlorophenyl)methoxy]phenyl}boronic acid
CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O	6C2	methyl 2-acetamido-2-deoxy-beta-d-glucopyranosiduronic acid
Cc1cc(on1)C2=C(c3ccccc3)c4cc(Cl)ccc4NC2=O	6C3	6-chloro-3-(3-methylisoxazol-5-yl)-4-phenylquinolin-2(1h)-one
O=C(NCC1CCCC1)C2CCCC2	6C4	n-(cyclopentylmethyl)cyclopentanecarboxamide
O=C(NCC1CCCC1)N2CCCC2	6C5	n-(cyclopentylmethyl)pyrrolidine-1-carboxamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NC4CCCC4)ncnc23	6C6	 n-cyclopentyladenosine 5'-(dihydrogen phosphate)
CC(C)=CCS[P](O)(=O)O[P](O)(O)=O	6C7	s-(3-methylbut-2-en-1-yl) trihydrogen thiodiphosphate
O=C(\C=C\c1cocc1)N2CCCC2	6C8	(2e)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
O=C(NC[C@@H]1CCOC1)N2CCCC2	6C9	n-{[(3s)-oxolan-3-yl]methyl}pyrrolidine-1-carboxamide
OC(=O)c1ccc(cc1)c2ccc(OCCCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2	6CA	4'-{6-[4-(2-carboxyphenylamino)-phenoxy]-hexyloxy}-biphenyl-4-carboxylic acid
Cc1cc(cc(N)n1)c2ccncc2NC(=O)c3nc(ccc3N)c4ccccc4F	6CB	3-amino-n-(2'-amino-6'-methyl[4,4'-bipyridin]-3-yl)-6-(2-fluorophenyl)pyridine-2-carboxamide
Nc1scc(n1)c2ccc(Cl)c(c2)[S](N)(=O)=O	6CC	5-(2-amino-1,3-thiazol-4-yl)-2-chlorobenzene-1-sulfonamide
C[C@H]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(C)C(=Nc34)NC(C)(C)C	6CD	2-(tert-butylamino)-3-methyl-8-[(6r)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3h)-one
NC1=NC(=O)c2ncn([C@@H]3O[C@H](CS[P](O)(=O)NCCc4c[nH]c5ccccc45)[C@@H](O)[C@H]3O)c2N1	6CE	5'-s-[(s)-hydroxy{[2-(1h-indol-3-yl)ethyl]amino}phosphoryl]-5'-thioguanosine
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)C(F)(F)[P](O)(=O)O[P](O)(O)=O)O2	6CF	2'-deoxy-5'-o-[(s)-{difluoro[(s)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]cytidine
NC1=NC(=O)c2ncn([C@@H]3O[C@H](CS[P](O)(O)=O)[C@@H](O)[C@H]3O)c2N1	6CG	5'-s-phosphono-5'-thioguanosine
CCCNC(=O)OC[C@H]1C[C@@H]2CC[N@]1C[C@@H]2c3cc(nn3C)c4ccc(OC)cc4	6CH	[(1~{s},2~{r},4~{s},5~{r})-5-[5-(4-methoxyphenyl)-2-methyl-pyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl ~{n}-propylcarbamate
COc1ccc(O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C	6CI	5-[3-(2-methoxy-5-oxidanyl-phenyl)-1h-pyrrolo[2,3-b]pyridin-5-yl]-n,n-dimethyl-pyridine-3-carboxamide
OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C2=C3Sc4ccc(OC5CCCCC5)cc4N3C(=O)C(=C2)c6ccccc6	6CJ	n-[8-(cyclohexyloxy)-1-oxo-2-phenyl-1h-pyrido[2,1-b][1,3]benzothiazole-4-carbonyl]-l-tyrosine
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[C@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C(F)(F)F)[C@@H](O)[C@H]3O	6CK	[(2r,3s,4r,5r)-5-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(trifluoromethyl)tetrahydro-2h-pyran-2-yl dihydrogen diphosphate (non-preferred name)
N[C@@H](CCC[C@@H]([NH3+])C(O)=O)C(O)=O	6CL	6-carboxylysine
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC	6CM	n-((e,2s,3r)-1,3-dihydroxyoctadec-4-en-2-yl)hexanamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)NC(=O)C=C2C#N	6CN	6-cyanouridine 5'-phosphate
CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe]([N@@]5C(=CC6=NC(=Cc4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C)c7ccccc7	6CO	[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~n~21~,n~22~,n~23~,n~24~)di(propanoato)(2-)](phenyl)iron
Clc1cccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)c1	6CP	6-cyclohexylmethoxy-2-(3'-chloroanilino) purine
Cc1cccc(c1)[Fe]2[N@]3C4=CC5=NC(=Cc6n2c(C=C7N=C(C=C3C(=C4C)CCC(O)=O)C(=C7C)CCC(O)=O)c(C=C)c6C)C(=C5C)C=C	6CQ	[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~n~21~,n~22~,n~23~,n~24~)di(propanoato)(2-)](3-methylphenyl)iron
Nc1nc(Cl)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	6CR	6-chloro-9-(beta-d-ribofuranosyl)-9h-purin-2-amine
CC1=N[C@@H]([C@@H](O)CN1)C(O)=O	6CS	(4s,5s)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
C[C@H]1[C@H](CO[P](O)(O)=O)[C@@H](O)C[C@@H]1N2C=C(C)C(=O)NC2=O	6CT	phosphoric acid mono-[5-hydroxymethyl-2-methyl-3-thyminyl-cyclopentylmethyl]ester group
CC[C@]1(C)CC[C@H]2[C@H]([C@H]1[N+]#[C-])c3c([nH]c4ccccc34)C2(C)C	6CU	(6as,9r,10r,10as)-9-ethyl-10-isocyano-6,6,9-trimethyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole
N[C@@H](Cc1cccc(Br)c1)C(O)=O	6CV	3-bromo-l-phenylalanine
N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(O)=O	6CW	6-chloro-l-tryptophan
N[C@@H](CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)Cc4c[nH]cn4)C(O)=O	6CX	5'-{[(3s)-3-amino-3-carboxypropyl][(1h-imidazol-4-yl)methyl]amino}-5'-deoxyadenosine
COc1ncc(cc1C#N)c2ccc3ncnc(c4cccc(c4)C(=O)N5CCN(CC5)C(C)=O)c3c2	6CY	5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile
CCOC(=O)C(=O)CN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	6CZ	5'-{[(3s)-3-amino-3-carboxypropyl](3-ethoxy-2,3-dioxopropyl)amino}-5'-deoxyadenosine
N[C@@H](CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)CC(=O)CBr)C(O)=O	6D0	5'-{[(3s)-3-amino-3-carboxypropyl](3-bromo-2-oxopropyl)amino}-5'-deoxyadenosine
N[C@@H](CCN(CCCl)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O	6D1	5'-{[(3s)-3-amino-3-carboxypropyl](2-chloroethyl)amino}-5'-deoxyadenosine
N[C@@H](CCN(CCCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O	6D2	5'-{[(3s)-3-amino-3-carboxypropyl](3-carbamimidamidopropyl)amino}-5'-deoxyadenosine
N[C@@H](CCN(CCCn1cc(C[C@H](N)C(O)=O)nn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O	6D3	(2s)-2-amino-4-[(3-{4-[(2s)-2-amino-2-carboxyethyl]-1h-1,2,3-triazol-1-yl}propyl){[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}amino]butanoic acid (non-preferred name)
NNNCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	6D4	5'-{[(3s)-3-amino-3-carboxypropyl][2-(triazan-1-yl)ethyl]amino}-5'-deoxyadenosine
N[C@@H](CCN(CCCN=[N+]=[N-])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O	6D5	(2~{s})-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azidopropyl)amino]-2-azanyl-butanoic acid
NCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	6D6	5'-{[(3s)-3-amino-3-carboxypropyl](3-aminopropyl)amino}-5'-deoxyadenosine
CNC(=O)c1ccc2cc(ccc2c1)[C@]3(O)CCn4cncc34	6D7	(r)-orteronel
CC(C)[C@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c3c[nH]nn3	6D8	vt-464
C(CN1CCOCC1)Nc2sc3cc(ccc3n2)n4cnc5cnc6cnc(cc6c45)c7ccccc7	6DA	n-[2-(morpholin-4-yl)ethyl]-6-(8-phenyl-1h-imidazo[4,5-c][1,7]naphthyridin-1-yl)-1,3-benzothiazol-2-amine
C[C@@H](N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O	6DB	octopine
CCC[S](=O)(=O)Nc1cccc(Nc2ccc3N=CN(C)C(=O)c3c2)c1C#N	6DC	n-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide
Nc1nc(O)c2cc(CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1	6DD	n-(4-{[(2-amino-4-hydroxyquinazolin-6-yl)methyl](formyl)amino}benzoyl)-l-glutamic acid
CCOC(=O)c1c(C)nn(c1C)c2ccccc2Cl	6DE	1-(2-chlorophenyl)-3,5-dimethyl-1h-pyrazole-4-carboxylic acid ethyl ester
C[C@@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)c2ccccc2	6DF	[6-methyl-5-oxidanyl-4-[(~{e})-[(1~{r})-1-phenylethyl]iminomethyl]pyridin-3-yl]methyl dihydrogen phosphate
N[C@H]1C[C@H](CO[C@@H]1c2cc(F)ccc2F)N3Cc4nn5cccnc5c4C3	6DG	(2r,3s,5r)-2-(2,5-difluorophenyl)-5-(7h-pyrrolo[3',4':3,4]pyrazolo[1,5-a]pyrimidin-8(9h)-yl)oxan-3-amine
OCCCc1[nH]c2cc(ccc2n1)C(F)(F)F	6DH	3-[6-(trifluoromethyl)-1h-benzimidazol-2-yl]propan-1-ol
CCCCN=C1SC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)CN12	6DJ	(3z,6s,7r,8s,8as)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-6,7,8-triol
OC(O)(CCCCCCC(=O)Nc1ccccc1)C(F)(F)F	6DK	9,9,9-tris(fluoranyl)-8,8-bis(oxidanyl)-~{n}-phenyl-nonanamide
Oc1cc(O)c(cc1Br)C2=NNC(=O)N2c3ccccc3F	6DL	5-(5-bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one
OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	6DM	6-o-alpha-d-mannopyranosyl-alpha-d-mannopyranose
N[C@@H](CCCCNCC(O)=O)C(O)=O	6DN	(2~{s})-2-azanyl-6-(2-hydroxy-2-oxoethylamino)hexanoic acid
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C	6DO	(2~{s})-2-[[(2~{r},3~{r})-3-methoxy-3-[(2~{s})-1-[(3~{r},4~{s},5~{s})-3-methoxy-5-methyl-4-[methyl-[(2~{s})-3-methyl-2-[[(2~{s})-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid
C[S](=O)(=O)Nc1cccc2[nH]ncc12	6DP	~{n}-(1~{h}-indazol-4-yl)methanesulfonamide
O=C1N=C(Sc2ccccc12)c3cccnc3	6DQ	2-pyridin-3-yl-1,3-benzothiazin-4-one
CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccncc3	6DR	6-ethyl-5-{3-[2-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
CCC(CC)(c1ccc(OC[C@@H](O)CCC(O)=O)c(C)c1)c2ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(C)c2	6DS	(4s)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[(1e)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid
Cn1ccc2ncnc(Oc3ccc(Nc4[nH]c5ccccc5n4)cc3)c12	6DT	n-(4-((5-methyl-5h-pyrrolo[3,2-d]pyrimidin-4-yl)oxy)phenyl)-1h-benzimidazol-2-amine
N[C@@H](Cc1ccccc1Br)C(O)=O	6DU	2-bromo-l-phenylalanine
Nc1nc(NCCN2CCN(CC2)c3ccc(F)cc3F)nc4nc(nn14)c5occc5	6DV	n~5~-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
O=C1C(=CN(CC2CC2)N=C1c3ccnn3c4ccccc4)OCCN5CCn6c7ccccc7nc56	6DW	1-(cyclopropylmethyl)-5-(2-(2,3-dihydro-1h-imidazo[1,2-a]benzimidazol-1-yl)ethoxy)-3-(1-phenyl-1h-pyrazol-5-yl)pyridazin-4(1h)-one
Nc1nc(NCCCN2CCN(CC2)c3ccccc3)nc4nc(nn14)c5occc5	6DX	2-(furan-2-yl)-n~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Nc1nc(NCCN2CCC(CC2)c3ccccc3)nc4nc(nn14)c5occc5	6DY	2-(furan-2-yl)-n~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CN1CCN(CCNc2nc(N)n3nc(nc3n2)c4occc4)CC1	6DZ	2-(furan-2-yl)-n~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CCCCCCCCCCCCCCCCCC[P](O)(O)=O	6E0	octadecylphosphonic acid
COc1c(F)c(F)c(C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4c(F)c(F)c(OC)c(F)c4F)[C@H]3O)[C@@H]2O)c(F)c1F	6E1	3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-beta-d-galactopyranosyl 3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-1-thio-beta-d-galactopyranoside
COc1c(OCCCN2CCOCC2)ccc3C4=NCCN4C(=Nc13)NC(=O)c5cnc(N)nc5	6E2	2-azanyl-~{n}-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-carboxamide
CC1=C(C)C(=O)N2N1C(=C(C)C2=O)C	6E3	2,3,5,6-tetramethyl-1h,7h-pyrazolo[1,2-a]pyrazole-1,7-dione
N[C@@H](CCC(N)=O)C(N)=O	6E4	l-glutamamide
N=C(Nc1cccc(COC[C@@H]2C[C@@H](CN2)OCc3cccc(NC(=N)c4sccc4)c3)c1)c5sccc5	6E5	n-[3-({[(3s,5s)-5-{[(3-{[(z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phenyl]thiophene-2-carboximidamide
OC[C@H](O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N	6E6	1-[(2r)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1h-indole-2-carbonitrile
OC(=O)c1ccnc(c1)c2cc(ccn2)C(=O)NCCc3ccccc3	6E7	4'-[(2-phenylethyl)carbamoyl][2,2'-bipyridine]-4-carboxylic acid
CC(C)C1=C(C)Nc2n(ncc2C#N)C1=O	6E8	5-methyl-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
COc1cccc(c1)N(C)[S](=O)(=O)c2ccc3NC(=O)C(=O)Nc3c2	6E9	n-(3-methoxyphenyl)-n-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
N[C@H](COc1cncc2nc(ccc12)c3ccncc3)Cc4c[nH]c5ccccc45	6EA	(1s)-1-(1h-indol-3-ylmethyl)-2-(2-pyridin-4-yl-[1,7]naphtyridin-5-yloxy)-ehylamine
Cn1cnc(c1)c2nccc3c(O)nc(OCCCC(F)(F)F)nc23	6EB	8-(1-methyl-1h-imidazol-4-yl)-2-(4,4,4-trifluorobutoxy)pyrido[3,4-d]pyrimidin-4-ol
OC(=O)c1cc(NC(=O)Nc2cccc(c2)c3ccccc3)ccc1O	6EC	5-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid
OC(=O)c1ccncc1Nc2nn(CCN3CCC(F)(F)CC3)c4ccc(F)cc24	6ED	3-({1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoro-1h-indazol-3-yl}amino)pyridine-4-carboxylic acid
N[C@@H]([C@@H](c1ccc(Cl)cc1)c2cc(F)cc(F)c2)C(=O)Nc3cncc(F)c3CC[C@@H]4CN[C@@H](CO4)COC(=O)NCC(F)(F)F	6EE	(betas)-4-chloro-beta-(3,5-difluorophenyl)-n-(5-fluoro-4-{2-[(2r,5s)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-yl]ethyl}pyridin-3-yl)-l-phenylalaninamide
COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CC[C@@H]4CN[C@@H](CO4)COC(=O)NCc5ccccc5	6EF	n-(2-{2-[(2r,5s)-5-{[(benzylcarbamoyl)oxy]methyl}morpholin-2-yl]ethyl}phenyl)-nalpha-(methoxycarbonyl)-beta-phenyl-l-phenylalaninamide
COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CC[C@@H](CO)NCc4ccc(N)cc4	6EG	n-{2-[(3s)-3-{[(4-aminophenyl)methyl]amino}-4-hydroxybutyl]phenyl}-nalpha-(methoxycarbonyl)-beta-phenyl-l-phenylalaninamide
COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)NCCC[C@@H]3CNCCO3	6EH	nalpha-(methoxycarbonyl)-n-{3-[(2r)-morpholin-2-yl]propyl}-beta-phenyl-l-phenylalaninamide
Cc1ccc(O[S](O)(=O)=O)cc1	6EI	(4-methylphenyl) hydrogen sulfate
Fc1ccc2C=CC(=O)N3C[C@@H](CN4CCC(CC4)NCc5cc6OCCOc6nn5)c1c23	6EJ	(1r)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4h-pyrrolo[3,2,1-ij]quinolin-4-one
NC(=O)OC[C@@H](O)C[C@H](NC(=O)[C@H]1NCCC[C@@H]1O)C(=O)N[C@@H](Cc2[nH]c(N)nc2)C(=O)N[C@@H]([C@H](O)c3[nH]c(Cl)nc3)C(O)=O	6EK	(2s,3s)-2-{[(2s)-3-(2-amino-1h-imidazol-5-yl)-2-{[(2s,4s)-5-(carbamoyloxy)-4-hydroxy-2-({[(2s,3s)-3-hydroxypiperidin-2-yl]carbonyl}amino)pentanoyl]amino}propanoyl]amino}-3-(2-chloro-1h-imidazol-5-yl)-3-hydroxypropanoic acid
O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1	6EL	2-[(3~{r})-2,6-bis(oxidanylidene)piperidin-3-yl]isoindole-1,3-dione
CC[C@@H](C(N)=O)[N+](C)(C)C	6EM	(2s)-1-amino-n,n,n-trimethyl-1-oxobutan-2-aminium
Cn1cc(Nc2cnccc2C(O)=O)c3cccnc13	6EN	3-[(1-methyl-1h-pyrrolo[2,3-b]pyridin-3-yl)amino]pyridine-4-carboxylic acid
OC(=O)c1ccncc1NC(=O)Cc2ccc(Cl)cc2	6EO	3-{[(4-chlorophenyl)acetyl]amino}pyridine-4-carboxylic acid
Cc1cc(Cl)ccc1COc2ccnn2c3cc(ccn3)C(O)=O	6EP	2-{5-[(4-chloro-2-methylphenyl)methoxy]-1h-pyrazol-1-yl}pyridine-4-carboxylic acid
OC(=O)c1ccc(NC(=O)Nc2cccc(c2)c3ccccc3)cc1O	6EQ	4-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid
CCCCCC(=O)OC[C@@H](CO[P]([OH-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC	6ER	(s)-2,3-bis(hexanoyloxy)propyl(2-(trimethylammonio)ethyl)phosphate
CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCC)CO[P](O)(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	6ES	(2s)-1-{[(r)-hydroxy{[(1r,2r,3s,4s,5s,6s)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(pentanoyloxy)propan-2-yl decanoate
Oc1cc2CCCN(Cc2cc1O)C(=S)NCCc3ccc(Cl)cc3	6ET	capsazepine
COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4O[C@]5(Cc6ccccc6)O[C@]4(C[C@@H](C)[C@]3(O5)[C@@H]7C=C(C)C(=O)[C@@]7(O)C2)C(C)=C)ccc1O	6EU	resiniferatoxin
CSc1scc2C=CC(=C)C(=O)c12	6EV	5-methylidene-3-(methylsulfanyl)-2-benzothiophen-4(5h)-one
CCN1C(=O)C(C)(C)COc2cc(ccc12)N(CC(F)(F)F)[S](=O)(=O)c3ccc(C)c(C)c3	6EW	n-(5-ethyl-3,3-dimethyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-8-yl)-3,4-dimethyl-n-(2,2,2-trifluoroethyl)benzene-1-sulfonamide
CC(=O)n1ccnc1	6EX	1-(1h-imidazol-1-yl)ethan-1-one
OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c3cscc3)c4cccc(O)c4	6EY	(6r)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1h)-one
Nc1ccc(cc1NC(=O)[C@H]2C[C@@H]3CC[C@H](C2)O3)c4ccc(F)cc4	6EZ	(3-exo)-n-(4-amino-4'-fluoro[1,1'-biphenyl]-3-yl)-8-oxabicyclo[3.2.1]octane-3-carboxamide
Nc1cccc(F)c1C(O)=O	6F0	2-azanyl-6-fluoranyl-benzoic acid
CCN1C(=O)COc2cc(ccc12)N(CC(F)(F)F)[S](=O)(=O)c3ccc(C)c(C)c3	6F1	n-(4-ethyl-3-oxo-3,4-dihydro-2h-1,4-benzoxazin-7-yl)-3,4-dimethyl-n-(2,2,2-trifluoroethyl)benzene-1-sulfonamide
CN1CCN(CC1)C(=O)c2cccc(Cn3cc(cn3)c4c(Cl)cnc5[nH]c(nc45)c6cn(C)nc6C)c2	6F2	[3-[[4-[6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-3h-imidazo[4,5-b]pyridin-7-yl]pyrazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CN[S](=O)(=O)c1cccc(c1)c2oc3C=CNC(=O)c3c2	6F3	n-methyl-3-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)benzenesulfonamide
Nc1sc(NCc2sccc2)nn1	6F4	n~2~-[(thiophen-2-yl)methyl]-1,3,4-thiadiazole-2,5-diamine
CC(C)CCCCC(O)=O	6F5	6-methylheptanoic acid
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	6F6	(4s,7r)-4-hydroxy-n,n,n-trimethyl-7-(octadecanoyloxy)-4,10-dioxo-3,5,9-trioxa-4lambda~5~-phosphaheptacosan-1-aminium
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)C[C@H]2O)C(=O)NC1=O	6F7	3'-deoxy-5-methyluridine 5'-(dihydrogen phosphate)
CCC\C=C/C\C=C/CCCCCCCc1cccc(O)c1O	6F8	3-[(8z,11z)-pentadeca-8,11-dien-1-yl]benzene-1,2-diol
CCC(=O)N1CCOc2c(C1)cc(cc2C(=O)N[C@H]3CCCN(C)C3)c4cc(OC)cc(OC)c4	6F9	7-(3,5-dimethoxyphenyl)-n-[(3s)-1-methylpiperidin-3-yl]-4-propanoyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)C6=Nc2c(O)c1C	6FA	6-hydroxy-flavin-adenine dinucleotide
Nc1ncc2cc3cnccc3cc2n1	6FB	pyrido[3,4-g]quinazolin-2-amine
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[PH](O)(O)O)[C@@H](O)[C@H]2SC(F)(F)F	6FC	2'-trifluoromethylthio-2'-deoxycytidine
Nc1ncc2cc3cnccc3c(N)c2n1	6FD	pyrido[3,4-g]quinazoline-2,10-diamine
COc1ccc(cc1)[C](=[C@]2C=C[CH](C=C2)N(C)C)c3ccc(cc3)N(C)C	6FE	4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-n,n-dimethyl-aniline
CCCN(C)[S](=O)(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F	6FF	5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl]-2,4-dihydroxy-n-methyl-n-propylbenzene-1-sulfonamide
O=C(CCc1cocc1)N2CCCC2	6FG	3-(furan-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
CC[C@H](C)CCCCC(O)=O	6FH	(6~{s})-6-methyloctanoic acid
CNc1cc(nc(n1)[S](C)(=O)=O)c2ccc(OCCCN(C)C)cc2	6FI	6-[4-[3-(dimethylamino)propoxy]phenyl]-n-methyl-2-methylsulfonyl-pyrimidin-4-amine
CN(Cc1occc1)C(=O)c2cc(c(O)cc2O)C3=NNC(=O)N3c4ccccc4F	6FJ	5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl]-n-[(furan-2-yl)methyl]-2,4-dihydroxy-n-methylbenzamide
CC(=O)N(c1ccccc1)c2nc3C(=O)N=C(N)Nc3n2[C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4	6FK	[(2~{r},3~{s},5~{r})-5-[2-azanyl-8-[ethanoyl(phenyl)amino]-6-oxidanylidene-3~{h}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
N[C@@H](CC(C(F)(F)F)C(F)(F)F)C(O)=O	6FL	5,5,5,5',5',5'-hexafluoro-l-leucine
Nc1nc(F)nc2n(cnc12)[C@H]3C[C@H](O)[C@@](CO[P](O)(O)=O)(O3)C#C	6FM	2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(dihydrogen phosphate)
Nc1nc(F)nc2n(cnc12)[C@H]3C[C@H](O)[C@@](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(O3)C#C	6FN	2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(tetrahydrogen triphosphate)
NC1=Nc2ncc(C=O)nc2C(=O)N1	6FP	2-amino-4-oxo-3,4-dihydropteridine-6-carbaldehyde
O=C1NC(=O)C2=Cc3ccc(cc3N(c4cccc(c4)c5[nH]nnn5)C2=N1)C#N	6FQ	2,4-dioxo-10-[3-(1h-tetrazol-5-yl)phenyl]-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile
O=[S](=O)(CCC1CCCC1)N2CCCC2	6FR	1-[(2-cyclopentylethyl)sulfonyl]pyrrolidine
COc1cc(OC)c(\C=C\[S](=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1	6FS	n-[2-methoxy-5-({[(e)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine
N[S](=O)(=O)c1ccc(cc1)c2ccc(CN3C=C(O)C(=O)C(=C3)C(O)=O)cc2	6FT	5-hydroxy-4-oxo-1-[(4'-sulfamoyl[1,1'-biphenyl]-4-yl)methyl]-1,4-dihydropyridine-3-carboxylic acid
O[C@@H]1[C@@H](CO[PH](O)(O)O)O[C@H]([C@@H]1SC(F)(F)F)N2C=CC(=O)NC2=O	6FU	2'-trifluoromethylthio-2'-deoxyuridine
Oc1ccc(cc1)N2c3cc(ccc3C=C4C(=O)NC(=O)N=C24)C#N	6FV	10-(4-hydroxyphenyl)-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile
NC1=NC(=O)c2nc(Sc3ccc(Cl)cc3)n([C@@H]4O[C@@H]5CO[P](O)(=O)O[C@H]5[C@H]4O)c2N1	6FW	2-amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2s,4ar,6r,7r,7as)-2,7-dihydroxy-2-oxotetrahydro-2h,4h-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6h-purin-6-one
COC(=O)c1cncc(c1)c2oc3C=CNC(=O)c3c2	6FX	methyl 5-(4-oxidanylidene-5~{h}-furo[3,2-c]pyridin-2-yl)pyridine-3-carboxylate
CC[C@@H](O[P@H](=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	6FY	(2~{s})-2-azanyl-4-[(2~{r})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-butan-2-yl]oxyphosphonoyl-butanoic acid
OC(=O)C1Cc2ccccc2C1	6FZ	2,3-dihydro-1h-indene-2-carboxylic acid
C[n+]1cn([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13	6G0	5'-o-[(r)-hydroxy{[(r)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]-7-methylguanosine
O=C(C1CCCCC1)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34	6G1	cyclohexyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
Nc1ncc(cc1OCc2ccncc2)c3sc(nc3)C4CCNCC4	6G2	5-[2-(piperidin-4-yl)-1,3-thiazol-5-yl]-3-[(pyridin-4-yl)methoxy]pyridin-2-amine
CC(C)c1nc(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c4ccccc24)c5n1ccnc5N	6G3	n-{4-[8-amino-3-(propan-2-yl)imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl}-n'-[3-(trifluoromethyl)phenyl]urea
CCCCCC(=O)CCC(=O)NCCCC[C@H](N)C(O)=O	6G4	4-oxononanoyl lysine
N[C@@H](Cc1c[nH]c2cccc(Cl)c12)C(O)=O	6G5	4-chloro-l-tryptophan
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C(Cl)(Cl)[P](O)(=O)O[P](O)(O)=O)O[C@H]1n2c[n+](C)c3c([O-])nc(N)nc23	6G6	2-amino-9-{5-o-[(r)-{[(s)-{dichloro[(r)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-o-methyl-beta-d-ribofuranosyl}-7-methyl-9h-purin-7-ium-6-olate
Oc1ccc(c(O)c1)C2=NNC(=O)N2c3ccccc3F	6G7	5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3h-1,2,4-triazol-3-one
Cc1cc(ccc1C(=O)NC[C@H]2C[C@H](CN2C(=O)C3CC3)NC(=O)[C@@H]4C[C@H](F)CN4)C#Cc5ccc(CN6CCOCC6)cc5	6G8	(2s,4s)-n-[(3r,5r)-1-cyclopropylcarbonyl-5-[[[2-methyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
OC(=O)C(=O)Nc1ccc2nc(NC(=O)c3[nH]c(Br)c(Br)c3)sc2c1	6G9	2-[[2-[[4,5-bis(bromanyl)-1~{h}-pyrrol-2-yl]carbonylamino]-1,3-benzothiazol-6-yl]amino]-2-oxidanylidene-ethanoic acid
ONC(=O)[C@@H](Cc1ccc(F)cc1)C(=O)NCc2ccccc2	6GA	(2s)-n~1~-benzyl-2-[(4-fluorophenyl)methyl]-n~3~-hydroxypropanediamide
O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	6GB	6-o-(6-o-phosphono-beta-d-glucopyranosyl)-beta-d-glucopyranose
CCCCN(C)C(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F	6GC	n-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl]-2,4-dihydroxy-n-methylbenzamide
CC(C)(C)[S](=O)(=O)c1ccc2nccc(Nc3[nH]nc4ccc(F)cc34)c2c1	6GD	6-(tert-butylsulfonyl)-n-(5-fluoro-2h-indazol-3-yl)quinolin-4-amine
Cc1ccc(O)cc1Nc2ccnc3ccc(cc23)[S](C)(=O)=O	6GE	4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phenol
COc1ccc(cc1)c2cc(nc(N)n2)N(Cc3ccccn3)Cc4ccccn4	6GF	6-(4-methoxyphenyl)-n~4~,n~4~-bis[(pyridin-2-yl)methyl]pyrimidine-2,4-diamine
OC(=O)CCC(=O)NCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1c3n(Cc4ccc(Cl)cc4)cnc3c5ccc(F)cc5	6GG	4-({6-[(6-chloro-3-{1-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1h-imidazol-5-yl}-1h-indole-2-carbonyl)oxy]hexyl}amino)-4-oxobutanoic acid
Nc1nc(cc(n1)c2cscc2)N(Cc3ccccn3)Cc4ccccn4	6GH	n~4~,n~4~-bis[(pyridin-2-yl)methyl]-6-(thiophen-3-yl)pyrimidine-2,4-diamine
NC1=Nc2nc3cc4OCCCOc4cc3n2[C@@H](N1)c5ccc(OCc6cn7ccccc7n6)cc5	6GI	13-[4-({imidazo[1,2-a]pyridin-2-yl}methoxy)phenyl]-4,8-dioxa-12,14,16,18-tetraazatetracyclo[9.7.0.0^{3,9}.0^{12,17}]octadeca-1(11),2,9,15,17-pentaen-15-amine
CCCCN=C1SC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)N12	6GJ	(3e,5s,6r,7s,8s,8as)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
COc1ccccc1c2cc(nc(N)n2)N(Cc3ccccn3)Cc4ccccn4	6GK	6-(2-methoxyphenyl)-n~4~,n~4~-bis[(pyridin-2-yl)methyl]pyrimidine-2,4-diamine
N[C@@H](CCCO[P](O)(O)=O)C(O)=O	6GL	5-(phosphonooxy)-l-norvaline
Nc1nc(cc(n1)c2ccc(O)cc2)N(Cc3ccccn3)Cc4ccccn4	6GM	4-(2-amino-6-{bis[(pyridin-2-yl)methyl]amino}pyrimidin-4-yl)phenol
NCCOCCOCCNC(=O)CCC(=O)NCCC[n+]1ccc(Cc2sc3ccccc3[n+]2CCC[S](O)(=O)=O)c4ccccc14	6GN	1-(17-amino-5,8-dioxo-12,15-dioxa-4,9-diazaheptadecan-1-yl)-4-{[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium
COc1nc(N)nc2nc[nH]c12	6GO	6-o-methylguanine
COC(=O)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	6GP	n-[methoxy(oxo)acetyl]-beta-d-glucopyranosylamine
CN(CC(=O)N1CCN(CC1)c2ccccn2)[S](=O)(=O)c3ccc(C)cc3	6GQ	n,4-dimethyl-n-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}benzene-1-sulfonamide
OC[C@@H]1O[C@@H](Oc2ccccc2C(O)=O)[C@H](O)[C@@H](O)[C@H]1O	6GR	2-(alpha-l-altropyranosyloxy)benzoic acid
C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O	6GS	2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate)
OC(=O)CCCCC(=O)C(O)=O	6GT	2-oxoheptanedioic acid
Nc1nc(Cl)c2nc[nH]c2n1	6GU	6-chloroguanine
CC(C)N(C)[S](=O)(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F	6GV	5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl]-2,4-dihydroxy-n-methyl-n-(propan-2-yl)benzene-1-sulfonamide
CN(Cc1sccc1)C(=O)c2cc(c(O)cc2O)C3=NNC(=O)N3c4ccccc4C	6GW	2,4-dihydroxy-n-methyl-5-[4-(2-methylphenyl)-5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl]-n-[(thiophen-2-yl)methyl]benzamide
COc1nc(OCc2cccc(c2C)c3ccccc3)ccc1CNCCNC(C)=O	6GX	n-{2-[({2-methoxy-6-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]pyridin-3-yl}methyl)amino]ethyl}acetamide
COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[P](C)(C)=O)n2)N4CCC(CC4)N5CCN(C)CC5	6GY	5-chloro-n~4~-[2-(dimethylphosphoryl)phenyl]-n~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine
Cc1c(COc2ccc(CN3CCCC[C@@H]3C(O)=O)cc2Br)cccc1c4ccccc4	6GZ	(2r)-1-({3-bromo-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)piperidine-2-carboxylic acid
N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cccc(OCCCCNC=O)c2	6H0	~{n}-[[3-(4-formamidobutoxy)phenyl]methyl]-4-sulfamoyl-benzamide
Oc1cc2OCOc2cc1Cc3ccc(cc3)C(F)(F)F	6H1	6-{[4-(trifluoromethyl)phenyl]methyl}-2h-1,3-benzodioxol-5-ol
Oc1ccc(cc1O)c2cn3ccccc3n2	6H2	4-(imidazo[1,2-a]pyridin-2-yl)benzene-1,2-diol
CCC(=O)Nc1ccccc1Nc2nc(Nc3ccc(cc3)N4CCN(C)CC4)ncc2Cl	6H3	n-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide
CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Oc4ccccc4NC(=O)C=C)n3)cc2	6H4	n-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
COc1cccc(Oc2cccc(N3CCCCC3)c2CNC(=N)NC(=O)c4ccc(C[C@H](N)C(O)=O)cc4)c1	6H5	4-[(n-{[2-(3-methoxyphenoxy)-6-(piperidin-1-yl)phenyl]methyl}carbamimidoyl)carbamoyl]-l-phenylalanine
OC(=O)CCN1C(=O)Oc2ccccc12	6H6	3-(2-oxo-1,3-benzoxazol-3(2h)-yl)propanoic acid
C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(O)=O)S[C@@H]3CN[C@@H](C3)C(N)=O	6H7	(1s,4r,5s,6s)-3-{[(3s,5s)-5-carbamoylpyrrolidin-3-yl]sulfanyl}-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CNc1[nH]c2cc(NC(N)=N)ccc2n1	6H8	n-[2-(methylamino)-1h-benzimidazol-6-yl]guanidine
CNc1[nH]c2ccc(cc2n1)C(=O)NN	6H9	2-(methylamino)-1h-benzimidazole-5-carbohydrazide
Nc1ncnc2n(cnc12)[C@@H]3CO[C@H](CO[P](O)(O)=O)[C@@H](O)C3	6HA	1',5'-anhydro-2',3'-dideoxy-2'-(adenin-9-yl)-6'-o-phosphoryl-d-arabino-hexitol
O[C@H](CNc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C=C	6HB	2'-deoxy-n-[(2s)-2-hydroxybut-3-en-1-yl]adenosine 5'-(dihydrogen phosphate)
NC1=NC(=O)N(C=C1)[C@@H]2CO[C@H](CO[P](O)(O)=O)[C@@H](O)C2	6HC	1',5'-anhydro-2',3'-dideoxy-2'-(cytosin-1-yl)-6'-o-phosphoryl-d-arabino-hexitol
CNc1[nH]c2ccc(cc2n1)C(N)=O	6HD	2-(methylamino)-1h-benzimidazole-5-carboxamide
CC1=C(C)C2=Cc3n4c(C=C5[N@]6C(=Cc7n8c(C=C1[N@]2[Fe@]468)c(CCC(O)=O)c7C)C(=C5C=C)C)c(C)c3C=C	6HE	6-methy-6-depropionatehemin
CN1CCN(CC1)c2ccc(Nc3nc4[nH]ccc4c(Oc5ccc(NC(=O)C=C)cc5)n3)cc2	6HF	n-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7h-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3CO[C@H](CO[P](O)(O)=O)[C@@H](O)C3	6HG	1',5'-anhydro-2',3'-dideoxy-2'-(guanin-9-yl)-6'-o-phosphoryl-d-arabino-hexitol
Nc1ncc(cc1c2ccc(Cl)cc2)c3ccc(cc3)C4(CCCC4)C(O)=O	6HH	1-{4-[6-amino-5-(4-chlorophenyl)pyridin-3-yl]phenyl}cyclopentane-1-carboxylic acid
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(nc1C(=O)NCc2ccc(F)cc2)c3ccc(F)cc3	6HI	(3r,5r)-7-{2-[(4-fluorobenzyl)carbamoyl]-4-(4-fluorophenyl)-1-(1-methylethyl)-1h-imidazol-5-yl}-3,5-dihydroxyheptanoic acid
Cn1cc(c2ccccc12)c3nn([C@@H]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35	6HJ	(r)-1-(3-(4-amino-3-(1-methyl-1h-indol-3-yl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
COC(=O)Cc1ccc2Nc3cc(ccc3C(=O)Nc2c1)c4cncn4C	6HK	methyl [3-(1-methyl-1h-imidazol-5-yl)-11-oxo-10,11-dihydro-5h-dibenzo[b,e][1,4]diazepin-8-yl]acetate
Nc1ncnc2n(nc(c3cccc4ccccc34)c12)[C@@H]5CCCN(C5)C(=O)C=C	6HL	(r)-1-(3-(4-amino-3-(naphthalen-1-yl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
OC(=O)C(Cc1ccccc1c2ccccc2)C(O)=O	6HM	[([1,1'-biphenyl]-2-yl)methyl]propanedioic acid
N[C@@H](CCCC[N+]([O-])=O)C(O)=O	6HN	6-nitro-l-norleucine
Fc1cccc(c1)C(=O)N2CC=CC2	6HO	(2,5-dihydro-1h-pyrrol-1-yl)(3-fluorophenyl)methanone
CC(C)COC1=CC(=O)N(C)C(=O)N1C	6HP	1,3-dimethyl-6-(2-methylpropoxy)pyrimidine-2,4(1h,3h)-dione
CN1C(=O)NC(=O)C1(C)C	6HQ	1,5,5-trimethylimidazolidine-2,4-dione
Cc1ccccc1c2cc(Nc3scc(CCCO)n3)ccc2C	6HR	3-{2-[(2',6-dimethyl[1,1'-biphenyl]-3-yl)amino]-1,3-thiazol-4-yl}propan-1-ol
CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(=CC[C@H]3N)CO)[C@@H]2O	6HS	(1s,2s,3r,4s,6r)-4,6-diamino-3-{[(2s,3r)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2h-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-c-methyl-3-(methylamino)-beta-l-arabinopyranoside
CC1=CN([C@@H]2CO[C@H](CO[P](O)(O)=O)[C@@H](O)C2)C(=O)NC1=O	6HT	1',5'-anhydro-2',3'-dideoxy-2'-(thymin-1-yl)-6'-o-phosphoryl-d-arabino-hexitol
CO[C@H](CO)Cn1ccc(Nc2cc(c(C)cc2OCCN)c3ccccc3C)n1	6HU	(2s)-3-(3-{[4-(2-aminoethoxy)-2',6-dimethyl[1,1'-biphenyl]-3-yl]amino}-1h-pyrazol-1-yl)-2-methoxypropan-1-ol
Cc1ccccc1c2cc(ccc2C)C(=O)c3sccn3	6HV	(2',6-dimethyl[1,1'-biphenyl]-3-yl)(1,3-thiazol-2-yl)methanone
Cc1ccccc1c2cc(Nc3sccn3)ccc2C	6HW	n-(2',6-dimethyl[1,1'-biphenyl]-3-yl)-1,3-thiazol-2-amine
Cc1ccc(N)cc1c2ccccc2Cl	6HX	2'-chloro-6-methyl[1,1'-biphenyl]-3-amine
OC(=O)CCC(=O)C1=CNC(=O)C=C1	6HY	4-oxidanylidene-4-(6-oxidanylidene-1~{h}-pyridin-3-yl)butanoic acid
Cc1ccccc1c2cc(ccc2C)C(=O)N3CC=CC3	6HZ	(2,5-dihydro-1h-pyrrol-1-yl)(2',6-dimethyl[1,1'-biphenyl]-3-yl)methanone
Clc1cccc2C[C@H](CNCC[C@H]3CN(C(=O)O3)c4ccc5OCC(=O)Nc5n4)Cc12	6I0	6-{(5r)-5-[2-({[(2r)-4-chloro-2,3-dihydro-1h-inden-2-yl]methyl}amino)ethyl]-2-oxo-1,3-oxazolidin-3-yl}-2h-pyrido[3,2-b][1,4]oxazin-3(4h)-one
CN1C(=O)N(CC(=O)Oc2ccc3ccc4cccc5ccc2c3c45)C(=O)c6c(C)c(ccc16)C(=O)C7=C(O)CCCC7=O	6I1	pyren-1-yl 2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]ethanoate
Cc1ccc2oc(C#Cc3cccc(CNCCN4CCN(CC4)Cc5cccc(c5)C#Cc6oc7ccc(C)cc7c6CC(O)=O)c3)c(CC(O)=O)c2c1	6I2	{2-[(3-{[4-(2-{[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid
COc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2C)c(OC)c1OC	6I3	2-(1-methylbenzimidazol-2-yl)sulfanyl-n-[(e)-(2,3,4-trimethoxyphenyl)methylideneamino]ethanamide
Cc1ccc2c([nH]c3c(cccc23)C4CC4)n1	6I4	8-cyclopropyl-2-methyl-9h-pyrido[2,3-b]indole
CC[S](=O)(=O)Oc1ccc(OC)c(c1)c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C	6I5	[3-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1h-pyrrolo[2,3-b]pyridin-3-yl]-4-methoxy-phenyl] ethanesulfonate
CCc1onc(n1)c2ccc3[C@@H](CCc3c2)NC(=O)c4cnn(C)c4	6I6	aficamten
COc1ccccc1n2nc(cc2c3ccc(Cl)cc3)C4CC(C)(C)OC(C)(C)C4	6I7	5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole
CC(C)C(=O)Nc1ccc2nc(cc(N3CCC3)c2c1)c4ccc(C)cc4	6I9	n-[4-(azetidin-1-yl)-2-(4-methylphenyl)quinolin-6-yl]-2-methylpropanamide
CC(C)CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	6IA	n6-isopentenyl-adenosine-5'-monophosphate
CNCCc1ccc(OC)c(Cc2cc(CCNC)cc(Cc3cc(CCNC)ccc3OC)c2OC)c1	6IB	2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{n}-methyl-ethanamine
Oc1cc2ccc(F)c(C#C)c2c(c1)c3ncc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7C[C@H]8CC[C@@H](C7)N8	6IC	4-(4-[(1r,5s)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2r,4r,7as)-2-fluorotetrahydro-1h-pyrrolizin-7a(5h)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol
NC(=N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)CCCCCCCC(=O)N1CCN(CC1)c2ncnc3[nH]ccc23)C(N)=O	6ID	~{n}-[(2~{r})-1-[[(2~{r})-1-[[(2~{r})-1-[[(2~{r})-1-[[(2~{r})-1-[[(2~{r})-1-[[(2~{r})-1-azanyl-5-[[$l^{1}-azanyl($l^{2}-azanylidene)methyl]-$l^{2}-azanyl]-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]-9-oxidanylidene-9-[4-(7~{h}-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]nonanamide
CS[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)[C@H](NC(=O)[C@H]2NC[C@@H]3C[C@@H](CCO[C@@H]23)CC(C)C)[C@H](C)Cl	6IF	methyl 7-chloro-6,7,8-trideoxy-6-{[(4s,5as,8s,8ar)-4-(2-methylpropyl)octahydro-2h-oxepino[2,3-c]pyrrole-8-carbonyl]amino}-1-thio-l-threo-alpha-d-galacto-octopyranoside
CCc1nc(N)nc(NCCc2ccccc2)c1c3ccc4CCCN(CCCOC)c4c3	6IG	6-ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]-n~4~-(2-phenylethyl)pyrimidine-2,4-diamine
COc1cc(C[S@@+](CC[C@@H](N)C(O)=O)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)c(cc1OC)[N+]([O-])=O	6IH	4,5-dimethoxy-2-nitro benzyme s-adenosyl-methionine
OC[C@H]1O[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	6II	beta-d-glucopyranosyl 1,3,4-trisphosphate
O[C@@]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN5CC6(CCC6)[C@@H]5C7CC7)cc4	6IK	4-[[(3s)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-n-[[(3s)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
Fc1cc2scnc2cc1Nc3ncnc4sc(cc34)C5=CC[C@@H](CC5)NC(=O)C6CC6	6IL	~{n}-[(1~{r})-4-[4-[(6-fluoranyl-1,3-benzothiazol-5-yl)amino]thieno[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide
CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	6IM	acetylamino coenzyme a
Cc1n(Cc2ccccc2)c3ccc(OCCCC(O)=O)cc3c1CC(N)=O	6IN	4-(1-benzyl-3-carbamoylmethyl-2-methyl-1h-indol-5-yloxy)-butyric acid
FC(F)(F)c1nccc(N[C@@H]2CC[C@@H](CC2)Nc3ccnc(n3)C(F)(F)F)n1	6IO	~{n}1,~{n}4-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
Nc1cccc(CCc2ccc3cc[nH]c3c2)n1	6IP	6-[2-(1h-indol-6-yl)ethyl]pyridin-2-amine
Clc1ccc(Cl)c(c1)[S](=O)(=O)n2cnc3ccccc23	6IQ	1-[2,5-bis(chloranyl)phenyl]sulfonylbenzimidazole
NCCN[S](=O)(=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1	6IR	5-[(3~{a}~{s},4~{s},6~{a}~{r})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{n}-[4-(2-azanylethylsulfamoyl)phenyl]pentanamide
FC(F)(F)c1nccc(N[C@@H]2CC[C@@H](CC2)Nc3ccc4nnc(Cl)n4n3)n1	6IT	~{n}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{n}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
CC(=O)NCCNC(=O)C[N+]([O-])=O	6IU	n-(2-acetamidoethyl)-2-nitro-ethanamide
OC[C@@H]1O[C@H](OCCc2cn(nn2)c3ccc4C(=O)N[S](=O)(=O)c4c3)[C@@H](O)[C@@H](O)[C@@H]1O	6IV	2-[1-(1,1,3-trioxo-2,3-dihydro-1h-1lambda~6~,2-benzothiazol-6-yl)-1h-1,2,3-triazol-4-yl]ethyl beta-l-gulopyranoside
CN1C[C@@H](O)C[C@H]1C(O)=O	6IW	(2s,4s)-1-methyl-4-oxidanyl-pyrrolidine-2-carboxylic acid
CC(C)C[C@H](N(C)Cc1ccc(cc1)C(C)(C)C)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)NC(C)(C)C	6IX	(2~{s})-~{n}-[(2~{s})-1-(~{tert}-butylamino)-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-~{tert}-butylphenyl)methyl-methyl-amino]-4-methyl-pentanamide
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P](O)(=O)OCCN	6IY	(10r,13s)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate
Fc1ccc(NC(=O)C2(COC2)c3ccc(cc3)c4[nH]c5ccccc5n4)cc1	6IZ	3-[4-(1h-benzimidazol-2-yl)phenyl]-n-(4-fluorophenyl)oxetane-3-carboxamide
Fc1cccc(CCNCCNc2ccnc(n2)n3ccnc3)c1	6J0	n-[2-(3-fluorophenyl)ethyl]-n'-[2-(1h-imidazol-1-yl)pyrimidin-4-yl]ethane-1,2-diamine
Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O	6J1	2,6-dinitro-p-cresol
C[C@H](O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(O)=O	6J2	coenzyme f420-0
Cc1c(Cl)cccc1Nc2ncccc2C(O)=O	6J3	2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid
C[C@H](O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O	6J4	coenzyme f420-3
Clc1ccccc1OCc2[nH]nnn2	6J5	5-[(2-chloranylphenoxy)methyl]-1h-1,2,3,4-tetrazole
Oc1ccc2O[C@H](CC(=O)c2c1)c3ccc(O)c(O)c3	6J6	(2~{r})-2-[3,4-bis(oxidanyl)phenyl]-6-oxidanyl-2,3-dihydrochromen-4-one
NC1=Nc2n([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O)c(Br)nc2C(=O)N1	6J7	2-amino-8-bromo-9-[(2r,4ar,6r,7r,7as)-2,7-dihydroxy-2-oxotetrahydro-2h,4h-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6h-purin-6-one
COc1ccc(CCC[C@H](CC(=O)N(C)O)C[P](O)(O)=O)cc1	6J8	[(2r)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(4-methoxyphenyl)pentyl]phosphonic acid
C1CN(CCN1)c2ncnc3[nH]ccc23	6J9	4-(piperazin-1-yl)-7h-pyrrolo[2,3-d]pyrimidine
CCC1(CC[Se]C#N)C(=O)NC(=O)NC1=O	6JA	2-[5-ethyl-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-yl]ethyl selenocyanate
COc1cccc(CCC[C@H](CC(=O)N(C)O)C[P](O)(O)=O)c1	6JB	[(2r)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(3-methoxyphenyl)pentyl]phosphonic acid
Cc1onc(C)c1c2cnc3[nH]ccc3c2	6JC	5-(3,5-dimethyl-1,2-oxazol-4-yl)-1h-pyrrolo[2,3-b]pyridine
Oc1ccc(cc1)[S](=O)(=O)c2ccc(O)cc2	6JD	4-(4-hydroxyphenyl)sulfonylphenol
Cc1sc2n3c(C)nnc3[C@H](CC(=O)Nc4ccc(O)cc4)N=C(c5ccc(Cl)cc5)c2c1C	6JE	2-[(6s)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-n-(4-hydroxyphenyl)acetamide
C[C@H](n1cc(c2ccc(cc2)C(O)=O)c3ncc(cc13)c4c(C)onc4C)c5ccccn5	6JF	4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s)-1-(pyridin-2-yl)ethyl]-1h-pyrrolo[3,2-b]pyridin-3-yl}benzoic acid
CC(=O)Nc1ccc(Oc2ccccc2c3sc4cnccc4n3)cc1	6JG	n-{4-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenoxy]phenyl}acetamide
O(c1ccccc1)c2ncccc2c3sc4cnccc4n3	6JH	2-(2-phenoxypyridin-3-yl)[1,3]thiazolo[5,4-c]pyridine
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](C[C@H]5O[C@@]345)C6=COC(=O)C=C6	6JI	5-[(1r,2s,4r,6r,7r,10s,11s,14s,16r)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
O(c1ccccc1)c2ccccc2c3sc4nncn4n3	6JJ	6-(2-phenoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Oc1ccc2OC(=C(O)C(=O)c2c1)c3ccc(O)c(O)c3	6JM	2-(3,4-dihydroxyphenyl)-3,6-dihydroxy-4h-1-benzopyran-4-one
OC(=O)CC(=O)CC(O)=O	6JN	3-oxopentanedioic acid
Oc1cccc(c1)C2=C(O)C(=O)c3cc(O)ccc3O2	6JO	3,6-dihydroxy-2-(3-hydroxyphenyl)-4h-1-benzopyran-4-one
COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2	6JP	(2s)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4h-1-benzopyran-4-one
Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c4ccc5nc(CCCN6CCCC6)ccc5c4	6JQ	n-{5-[(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]-2-methylphenyl}-2-[3-(pyrrolidin-1-yl)propyl]quinoline-6-carboxamide
O[C@@H]1[C@@H]2O[P](O)(=O)OC[C@H]2O[C@H]1n3cnc4C(=O)n5cc(nc5Nc34)c6ccccc6	6JR	3-[(2s,4ar,6r,7r,7as)-2,7-dihydroxy-2-oxotetrahydro-2h,4h-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,4-dihydro-9h-imidazo[1,2-a]purin-9-one
COc1ccc(cc1Nc2ncnc3[nH]nc(c4occc4)c23)c5occc5	6JS	3-(furan-2-yl)-n-[5-(furan-2-yl)-2-methoxyphenyl]-1h-pyrazolo[3,4-d]pyrimidin-4-amine
ONC(=O)C[C@@H](CC1CCCC1)c2onc(Cc3coc4ccccc34)n2	6JT	(3r)-3-{3-[(1-benzofuran-3-yl)methyl]-1,2,4-oxadiazol-5-yl}-4-cyclopentyl-n-hydroxybutanamide
ONC(=O)Cn1cc(Cc2ccccc2)c3cc(Br)ccc13	6JU	2-(3-benzyl-5-bromo-1h-indol-1-yl)-n-hydroxyacetamide
COc1cc(ccc1NC(=O)c2csc3C(=O)NC=Nc23)C(=O)NCCCN4CCN(C)CC4	6JV	n-(2-methoxy-4-{[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
CCC1(CCBr)C(=O)NC(=O)NC1=O	6JW	5-(2-bromoethyl)-5-ethyl-1,3-diazinane-2,4,6-trione
CNc1[nH]c2cc3N=C(NC(=O)OCC=C)NC(=O)c3cc2n1	6JX	allyl (2-(methylamino)-8-oxo-7,8-dihydro-1h-imidazo[4,5-g]quinazolin-6-yl)carbamate
NC(=N)NCCC[C@H](NC(=O)c1ccccc1)C(O)=O	6JY	n~2~-(benzenecarbonyl)-l-arginine
CCOCCOCCOCCOCCOCC	6JZ	3,6,9,12,15-pentaoxaheptadecane
CC(C)n1cc(C(=O)c2ccnc(NC(=O)Nc3ccc(F)cc3F)c2)c4c(N)ncnc14	6K0	n-{4-[4-amino-7-(propan-2-yl)-7h-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-2-yl}-n'-(2,4-difluorophenyl)urea
CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c4c(N)ncnc14	6K1	n-{5-[4-amino-7-(propan-2-yl)-7h-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(4-chlorophenyl)acetamide
CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(cc3)C#N)c2)c4cncnc14	6K2	2-(4-cyanophenyl)-n-{5-[7-(propan-2-yl)-7h-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}acetamide
CCCCCCCO[C@H]1O[C@H](CO)[C@@H](F)[C@H](O)[C@@H]1O	6K3	heptyl 4-deoxy-4-fluoro-alpha-d-mannopyranoside
CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c4cnc(N)nc14	6K4	n-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)-7h-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chloropyridin-2-yl)acetamide
Nc1cc(c(cn1)c2nc(nc(n2)N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F	6K5	[1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NCc4occc4)ncnc23	6K6	n-(furan-2-ylmethyl)adenosine 5'-(dihydrogen phosphate)
Nc1cc(c(cn1)c2cc(nc(n2)N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F	6K7	[1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)pyrimidin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol
NC(=N)NCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(O)=O	6K8	n-(benzenecarbonyl)glycyl-l-arginine
CO[C@H]1[C@@H](C[C@H](O)CN)O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@H]12)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C	6K9	(1s,3s,6s,9s,12s,14r,16r,18s,20r,21r,22s,26r,29s,31r,32s,33r,35r,36s)-20-[(2s)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name)
C[C@H](n1ccc(C)n1)c2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2	6KA	n-{1-[(2-chloro-6-fluorophenyl)methyl]-1h-pyrazol-3-yl}-5-[(1s)-1-(3-methyl-1h-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H](OCCCC(O)=O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O[P](O)(O)=O	6KB	4-[(2~{r},3~{r},4~{s},5~{r})-5-[[[[(2~{r},3~{r},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxybutanoic acid
CN1CCN(CC1)C(=O)c2ccc(NC(=O)c3csc4C(=O)NC=Nc34)c(c2)c5ccccc5	6KC	n-[5-(4-methylpiperazine-1-carbonyl)[1,1'-biphenyl]-2-yl]-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
CC(C)Oc1c(NC(=O)c2csc3C(=O)NC=Nc23)cccc1C(=O)N4CCN(C)CC4	6KD	n-(2-isopropoxy-3-(4-methylpiperazine-1-carbonyl)phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
C[C@H](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)cc2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O	6KE	(2s)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-n-(4-sulfamoylphenyl)propanamide
C[C@H](CO)[C@H](O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)c3ccccc3)NC(=O)[C@H](Cc4ccccc4)N=[N+]=[N-]	6KF	(2s)-2-azido-n-[(2s)-3-(biphenyl-4-yl)-1-{[(2s)-1-{[(2s,3s,4r)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpropanamide (non-preferred name)
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)[C@H](Cc3ccccc3)N=[N+]=[N-])[C@@H](O)[C@H](C)CO	6KG	nalpha-[(2s)-2-{[(2s)-2-azido-3-phenylpropanoyl]amino}-4-cyclohexylbutanoyl]-n-[(2r,3s,4s)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-l-phenylalaninamide
CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](F)[C@@H]1O	6KH	heptyl 3-fluoro-alpha-d-mannopyranoside
CCC1=C(CC)C2=Cc3n4[Co]N5C(=CC1=N2)C(=C(CC)C5=CC6=NC(=Cc4c(CC)c3CC)C(=C6CC)CC)CC	6KI	co-octaethylporphyrin
CC(C)(C)ONC(=N)N=CCC[C@H](N)C(O)=O	6KJ	(5e)-5-[(n-tert-butoxycarbamimidoyl)imino]-l-norvaline
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@H]5CO[C@H]6OCC[C@@H]56	6KK	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3r,5r,7r)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
CO[C@@]1(C[C@H](NC(C)=O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O	6KL	methyl 4,5-bisacetamido-3,4,5-trideoxy-d-glycero-alpha-d-galacto-non-2-ulopyranosidonic acid
CCC(=O)SC[C@H](N)C(O)=O	6KM	s-propanoyl-l-cysteine
Cc1cnccc1c2cc(cc3[nH]ncc23)C(F)(F)F	6KN	4-(3-methylpyridin-4-yl)-6-(trifluoromethyl)-1h-indazole
COc1ccccc1C(=O)OC[C@H]2CCCN2c3ccnc4ncnn34	6KO	[(2r)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 2-methoxybenzoate
Cc1nc2[nH]cnc2cc1n3c4c[nH]nc4c5cc(F)ccc35	6KP	7-fluoro-4-(5-methyl-3h-imidazo[4,5-b]pyridin-6-yl)-2,4-dihydropyrazolo[4,3-b]indole
COc1ccc(cc1)[S](=O)(=O)N(C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@H]5CO[C@H]6OCC[C@@H]56)Cc7ccccc7	6KQ	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-4-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-[(3r,5r,7r)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@H]5CO[C@H]6OCCC[C@@H]56	6KR	(3r,3as,7ar)-hexahydro-4h-furo[2,3-b]pyran-3-yl {(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3r,5r,7r)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1F	6KS	heptyl 2-fluoro-alpha-d-mannopyranoside
NC(=O)c1ccc2nc(N)sc2c1	6KT	2-amino-1,3-benzothiazole-6-carboxamide
CCCCCCCO[C@H]1O[C@H](CO)C[C@H](O)[C@@H]1O	6KU	heptyl 4-deoxy-4-deoxy-alpha-d-mannopyranoside
CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N	6KV	3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile
CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)C[C@@H]1O	6KW	heptyl 3-deoxy-alpha-d-mannopyranoside
CC1=C(C=O)C(C)(C)CCC1	6KX	beta-cyclocitral
C[Se]CC[C@H](N(C)C)C(O)=O	6KY	(2s)-2-(dimethylamino)-4-(methylselanyl)butanoic acid
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)[C@@H](O)c2noc(n2)c3ccccc3	6KZ	n-[(2s)-4-methyl-1-oxidanylidene-1-[[(1r,2s)-1-oxidanyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide
ON1CCCCCNC(=O)CCC(=O)N(O)C\C=C\CCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O	6L0	(8e)-6,17,28-trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacont-8-ene-2,5,13,16,24,27-hexone
C[C@H](N)CC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	6L1	5'-o-[(r)-{[(3s)-3-aminobutanoyl]oxy}(hydroxy)phosphoryl]adenosine
CO[C@@H]1CCC[C@H](C1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO	6L2	5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-n-{[(1r,3r)-3-methoxycyclohexyl]sulfonyl}benzamide
COC(=O)c1c(C)cc(C)cc1C	6L3	methyl 2,4,6-trimethylbenzoate
Cn1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1	6L4	~{n}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
NC(=O)[C@@H](CC(O)=O)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	6L5	(3r)-4-amino-3-{[6-({[(2s,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid (non-preferred name)
CSC(=S)\C=C(O)\c1cccc(O)c1	6L6	methyl (2z)-3-hydroxy-3-(3-hydroxyphenyl)prop-2-ene(dithioate)
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C[NH+](CC[NH3+])CC[C@H]([NH3+])C(O)=O)[C@@H](O)[C@H]3O	6L7	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azaniumylethyl)-[(3~{s})-3-azaniumyl-4-oxidanyl-4-oxidanylidene-butyl]azanium
NC(=O)[C@@H](Cn1cnc(n1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3cncnc3	6L8	(2r)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1h-1,2,4-triazol-1-yl}-2-(pyrimidin-5-yl)propanamide
N[C@@H](CC(C(O)=O)C(O)=O)C(N)=O	6L9	[(2s)-2,3-diamino-3-oxopropyl]propanedioic acid
CO[C@@H]1O[C@@H]2CO[C@@](C)(O[C@H]2[C@H](O)[C@@H]1NC(C)=O)C(O)=O	6LA	methyl 2-(acetylamino)-4,6-o-[(1s)-1-carboxyethylidene]-2-deoxy-beta-d-mannopyranoside
CCN1CCOCC1	6LB	4-ethylmorpholine
NC(=N)NC\C=C\[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	6LC	9-[(5e)-7-carbamimidamido-5,6,7-trideoxy-beta-d-ribo-hept-5-enofuranosyl]-9h-purin-6-amine
C[C@H](C[C@@H](Cc1ccc(cc1)c2ccccc2)NC(=O)CCC(O)=O)C(O)=O	6LD	sacubitrilat
NC[C@@H](O)c1ccc(Cl)cc1	6LE	(1s)-2-amino-1-(4-chlorophenyl)ethan-1-ol
C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c4c(Cl)cncc4Cl	6LF	2-[4-[e-2-[5-[(1r)-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1h-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol
C[C@@H](O[P](=O)(N1CC1)N2CC2)c3ccc(c(Oc4cccc(c4)C(=O)N(C)C)c3)[N+]([O-])=O	6LG	(1r)-1-{3-[3-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl}ethyl bis[(aziridin-1-yl)]phosphinate
NCc1ccc(cc1)[S](N)(=O)=O	6LH	4-(aminomethyl)benzene-1-sulfonamide
NC1=Nc2n(c[n+](CCOc3ccc(Cl)cc3)c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O	6LI	7-[2-(4-chlorophenoxy)ethyl]guanosine 5'-(dihydrogen phosphate)
N#Cc1ccccc1c2cc(NCCCN3CCCCC3)c4ccccc4n2	6LJ	2-(4-{[3-(piperidin-1-yl)propyl]amino}quinolin-2-yl)benzonitrile
COc1ncc(cc1Cl)n2nc(C)c3cc(ccc23)C(=O)N[S](C)(=O)=O	6LK	1-(5-chloro-6-methoxypyridin-3-yl)-3-methyl-n-(methylsulfonyl)-1h-indazole-5-carboxamide
O=[Mo]12(=O)(O[Mo](=O)(=O)(=O)(O1)O2)O[Mo](=O)(=O)(=O)(=O)=O	6LL	tetrakis-(mu-oxo)-deca-oxo-trimolybdenum
C[C@@H](CC(O)=O)\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2	6LM	(3s,4e)-5-[(1r,5r,8s)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpent-4-enoic acid
SCCS	6LN	ethane-1,2-dithiol
CC(=O)NCC1CC(C1)n2cc(c3cccc(OCc4ccccc4)c3)c5c(N)ncnc25	6LO	n-[(3-{4-amino-5-[3-(benzyloxy)phenyl]-7h-pyrrolo[2,3-d]pyrimidin-7-yl}cyclobutyl)methyl]acetamide
NCCNc1cc(ccn1)c2ccnc(Nc3cccc(Cl)c3)n2	6LP	n~1~-(4-{2-[(3-chlorophenyl)amino]pyrimidin-4-yl}pyridin-2-yl)ethane-1,2-diamine
CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3cnc(N)c(c3)C(=O)Nc4cnccc4CN5CCCC5	6LQ	2-amino-5-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-n-[4-(pyrrolidin-1-ylmethyl)pyridin-3-yl]pyridine-3-carboxamide
C1COCCN1	6LR	morpholine
CCCCCCCO[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1	6LS	heptyl 2-deoxy-alpha-d-mannopyranoside
CC(C)n1nc(cc1C(=O)Nc2ccc([C@H]3[C@@H](O)CCCc4cncn34)c(c2)c5ccccc5)C(F)F	6LT	3-(difluoromethyl)-n-{6-[(5s,6s)-6-hydroxy-6,7,8,9-tetrahydro-5h-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-yl}-1-(propan-2-yl)-1h-pyrazole-5-carboxamide
Cc1cc(C)cc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)c1	6LU	4-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfonamide
COc1cc(Cc2nc3ccccc3c4nc(N)nn24)cc(OC)c1	6LV	5-(3,5-dimethoxybenzyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine
OC[C@@H]1OC(=N\O)/[C@H](O)[C@H]1O	6LW	(z)-l-arabinonhydroximo-1,4-lactone
CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(Cc3ccccc3)C(=O)c4ccc(Cl)cc4O2	6LX	n-(3-aminopropyl)-n-[(1r)-1-(3-benzyl-7-chloro-4-oxo-4h-chromen-2-yl)-2-methylpropyl]-4-methylbenzamide
NC[C@@H](O)c1ccc(Br)cc1	6LY	(1s)-2-amino-1-(4-bromophenyl)ethan-1-ol
NCC(=O)c1ccc(F)cc1	6LZ	2-amino-1-(4-fluorophenyl)ethan-1-one
O[Mo]1O[Mo](O)(O)(O)(O[Mo](O)(O)(O)O)O[Mo](O)(O)(O)(O1)O[Mo]2(O)(O)(OO2)O[Mo]3(O)(O)(O)OO3	6M0	mo(6)-o(26) cluster
Cc1cccc(N)c1C(O)=O	6M1	2-amino-6-methylbenzoic acid
O[C@H]1CCCc2cncn2[C@H]1c3ccc(cc3c4ccccc4Cl)C#N	6M3	2'-chloro-6-[(5s,6s)-6-hydroxy-6,7,8,9-tetrahydro-5h-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile
O[B-]1(O)OCc2ccccc12	6M4	1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium
COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C5CCCCCC5)C(=O)[C@@H]6CC=CC[C@H]46	6M5	(4~{a}~{s},8~{a}~{r})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{h}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
N[C@@H](CSC(=S)NCCc1ccccc1)C(O)=O	6M6	s-[(2-phenylethyl)carbamothioyl]-l-cysteine
CN(C)CCc1cccc(OCc2ccc3ccc(N)nc3c2)c1	6M8	7-[[3-[2-(dimethylamino)ethyl]phenoxy]methyl]quinolin-2-amine
OB1OCc2ccccc12	6M9	2,1-benzoxaborol-1(3h)-ol
CNc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	6MA	n6-methyl-deoxy-adenosine-5'-monophosphate
Cc1noc(N[S](=O)(=O)c2ccc(NCc3cnc4N=C(N)NC(=O)c4n3)cc2)c1C	6MB	4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-n-(3,4-dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide
CNc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	6MC	cis-n6-methyl-deoxy-adenosine-5'-monophosphate
CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	6MD	n-methyladenosine
C[C@H]1CCc2nc(N)nc(N)c2C1	6ME	(6s)-6-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[C@@H](C)C(C)(C)C	6MG	n~2~-[(r)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-n-[(2s)-2,3,3-trimethylbutyl]-l-leucinamide
CC1=CC=CC(=S)N1O	6MH	1-hydroxy-6-methylpyridine-2(1h)-thione
CC1=NC2=C(NC(=NC2=O)N)N([C@H]3C[C@@H](O)[C@@H](CO[P](O)(O)=O)O3)C1=O	6MI	6-methyl-8-(2-deoxy-ribofuranosyl)isoxanthopteridine
CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	6MJ	methyl beta-d-xylopyranoside
OC(=O)\C=C\C(=O)NNC(=O)c1cnccc1Cc2ccccc2	6MK	(2e)-4-[n'-(4-benzyl-pyridine-3-carbonyl)-hydrazino]-4-oxo-but-2-enoic acid
S.O1[Fe]O[Fe]2S[Fe](S[Fe]1)S2	6ML	oxygen-damaged sf4
CC1(C)O[C@@H]2[C@@H](CNc3[nH]c4cc5C(=O)NC(=Nc5cc4n3)N)O[C@]6(COC(C)(C)O6)[C@@H]2O1	6MM	6-amino-2-({[(3a'r,4s,6'r,6a'r)-2,2,2',2'-tetramethyldihydro-3a'h-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one (non-preferred name)
N[C@@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O	6MN	2-amino-2-deoxy-6-o-phosphono-alpha-d-mannopyranose
[Mo+6]	6MO	molybdenum(vi) ion
Cc1ncnc2nc[nH]c12	6MP	6-methylpurine
CO[C@@H]1O[C@H](CNc2[nH]c3cc4N=C(N)NC(=O)c4cc3n2)[C@H]5OC(C)(C)O[C@@H]15	6MQ	methyl 5-[(6-amino-8-oxo-7,8-dihydro-3h-imidazo[4,5-g]quinazolin-2-yl)amino]-5-deoxy-2,3-o-(1-methylethylidene)-beta-d-ribofuranoside
OC(=O)[C@@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)c4ccc(I)cc4	6MR	n-[(4'-iodobiphenyl-4-yl)sulfonyl]-d-tryptophan
NC1=Nc2n(CCCCCC[P](O)(O)=O)cnc2C(=O)N1	6MS	[6-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)hexyl]phosphonic acid
CNc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	6MT	trans-n6-methyl-deoxy-adenosine-5'-monophosphate
Cc1cc(O)nc(O)n1	6MU	6-methylpyrimidine-2,4-diol
CC(C)(O)c1ccc2c([nH]c3c(ccc(c4cccc(N5C=Nc6ccccc6C5=O)c4F)c23)C(N)=O)c1	6MV	4-[2-fluoro-3-(4-oxoquinazolin-3(4h)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9h-carbazole-1-carboxamide
OC(=O)[C@H]1CS[C@H](N1)c2ccncc2	6MW	(2s,4s)-2-(pyridin-4-yl)-1,3-thiazolidine-4-carboxylic acid
OC(=O)C[C@H]1CCN(C1)c2ccc(C(=O)N[C@H]3[C@H]4CC5C[C@@H]3CC(O)(C5)C4)c(SC6CCCCC6)n2	6MX	2-[(3~{r})-1-[6-cyclohexylsulfanyl-5-[[(1~{r},3~{s})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]pyrrolidin-3-yl]ethanoic acid
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(cn2)c3ccccc3	6MY	(1s)-1,5-anhydro-1-(5-phenyl-1h-imidazol-2-yl)-d-glucitol
CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	6MZ	n6-methyladenosine-5'-monophosphate
FC1(F)CCN(CC1)C(=O)Nc2ccc3c(c2)c4ccccc4[S]3(=O)=O	6N0	n-(5,5-dioxodibenzothiophen-2-yl)-4,4-difluoro-piperidine-1-carboxamide
NNC(=O)c1ccc2nc(NCCN3CCOCC3)[nH]c2c1	6N1	2-{[2-(morpholin-4-yl)ethyl]amino}-1h-benzimidazole-6-carbohydrazide
NC(=N)Nc1ccc2[nH]c(NCCN3CCOCC3)nc2c1	6N2	n-(2-{[2-(morpholin-4-yl)ethyl]amino}-1h-benzimidazol-5-yl)guanidine
CC(C)CCOc1nc(ccc1C(=O)N[C@H]2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)N5C[C@@H]6[C@H](C5)[C@H]6C(O)=O	6N3	(1~{r},5~{s})-3-[6-(3-methylbutoxy)-5-[[(1~{r},3~{s})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
OCCSc1[nH]c2ccccc2n1	6N4	2-(1h-benzimidazol-2-ylsulfanyl)ethanol
COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[C@@H](Cc4ccccc4)[C@@H](O)[C@H](C)CO)cc1	6N5	~{n}-[(2~{s})-1-[[(2~{s})-3-(4-methoxyphenyl)-1-[[(2~{s},3~{s},4~{r})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-methyl-5~{h}-indene-2-carboxamide
Nc1sc(nn1)c2sccc2	6N6	5-(2-thienyl)-1,3,4-thiadiazol-2-amine
O=C(NCCC(c1ccccc1)c2ccccc2)n3cccc3	6N8	n-(3,3-diphenylpropyl)pyrrolidine-1-carboxamide
CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(OC)cc4	6N9	n-{2,4-difluoro-3-[5-(4-methoxyphenyl)-1h-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}propane-1-sulfonamide
CCCCCC(O)=O	6NA	hexanoic acid
CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(OCCOCCOCCOc5ccc(cc5)c6cnc7[nH]cc(C(=O)c8c(F)ccc(N[S](=O)(=O)CCC)c8F)c7c6)cc4	6NB	n,n'-{ethane-1,2-diylbis[oxyethane-2,1-diyloxy-4,1-phenylene-1h-pyrrolo[2,3-b]pyridine-5,3-diylcarbonyl(2,4-difluoro-3,1-phenylene)]}di(propane-1-sulfonamide)
CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(CNC(=O)COCC(=O)NCc5ccc(cc5)c6cnc7[nH]cc(C(=O)c8c(F)ccc(N[S](=O)(=O)CCC)c8F)c7c6)cc4	6NC	2,2'-oxybis(n-{[4-(3-{2,6-difluoro-3-[(propane-1-sulfonyl)amino]benzoyl}-1h-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl}acetamide)
Cc1sc(CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(F)c3)c(C)n2)cn1	6ND	5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-n-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(cn2)c3ccc4ccccc4c3	6NE	(1s)-1,5-anhydro-1-[5-(naphthalen-2-yl)-1h-imidazol-2-yl]-d-glucitol
C1CCC(CC1)CNc2cc([nH]n2)c3ccncc3	6NF	n-(cyclohexylmethyl)-3-(4-pyridyl)-1h-pyrazol-5-amine
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[C@H](C)C(C)(C)C	6NG	n~2~-[(r)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-n-[(2r)-2,3,3-trimethylbutyl]-l-leucinamide
NC(=N)c1ccc2[nH]c(nc2c1)c3n[nH]c(c3O)c4ccccc4	6NH	2-(4-hydroxy-5-phenyl-1h-pyrazol-3-yl)-1h-benzoimidazole-5-carboxamidine
[O-][N+](=O)c1ccc2cn[nH]c2c1	6NI	6-nitroindazole
C(Cc1n[nH]c2ccccc12)c3ccccc3	6NJ	3-(2-phenylethyl)-1h-indazole
NC(=O)c1ccc2nc(NCCN3CCOCC3)[nH]c2c1	6NK	2-{[2-(morpholin-4-yl)ethyl]amino}-1h-benzimidazole-6-carboxamide
COc1ccc(\C=C(/C)C(=O)c2cc(OC)c3OCOc3c2)cc1O	6NL	(2e)-3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one
FC(F)(F)c1cccc(c1)c2[nH]ncc2c3ccncc3	6NM	4-[5-[3-(trifluoromethyl)phenyl]-1h-pyrazol-4-yl]pyridine
CC[C@@H](C)CNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1	6NN	p-((((benzyloxy)carbonyl)amino)methyl)-n-((s)-4-methyl-1-(((r)-2-methylbutyl)amino)-1-oxopentan-2-yl)phosphonamidic acid
COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(O[C@H](C)[C@](O)([C@@H]5OCO[C@@H]45)C(C)=O)O[C@H]3[C@H]2OC(=O)C(C)C)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]6O[C@H](C)[C@H](OC)[C@H](O[C@H]7C[C@@]8(C)O[C@@]9(C[C@@H](O)[C@H](O[C@H]%10C[C@@H](O)[C@H](OC(=O)c%11c(C)c(Cl)c(O)c(Cl)c%11OC)[C@@H](C)O%10)[C@@H](C)O9)O[C@@H]8[C@@H](C)O7)[C@H]6O	6NO	avilamycin
C1CN(C[C@H](Cc2ccccc2)N1)c3cc(c4ccncc4)c(nn3)c5ccc6ccccc6c5	6NP	6((s)-3-benzylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyrazine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3Br	6NQ	2'-bromo-2'-deoxyadenosine 5'-[beta,gamma-imide]triphosphoric acid
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#N)c3c(N)ncnc23)C(O)=O	6NR	(2~{s})-2-azanyl-4-[[(2~{s},3~{s},4~{r},5~{r})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid
CC(C)(C)[C@@H](CC(O)=O)Nc1nc(ncc1F)c2c[nH]c3ncc(F)cc23	6NS	(3~{r})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{h}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethyl-pentanoic acid
[O-][N+](=O)c1ccc2nn[nH]c2c1	6NT	6-nitrobenzotriazole
CC1(CCC1)[C@@H](CC(O)=O)Nc2nc(ncc2F)c3c[nH]c4ncc(F)cc34	6NU	(3~{r})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{h}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid
COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[C@@H](Cc4ccccc4)[C@@H](O)[C@H](C)CO)cc1	6NV	~{n}-[(2~{r})-1-[[(2~{s})-3-(4-methoxyphenyl)-1-[[(2~{s},3~{s},4~{r})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-methyl-5~{h}-indene-2-carboxamide
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(S)=O)O[C@H]1n2cnc3c(N)ncnc23	6NW	2'-o-methyl-5'-o-thiophosphonoadenosine
CNC(=O)NC1CCCCC1	6NX	1-cyclohexyl-3-methyl-urea
C[C@H](O)c1ccc(NO)c(Oc2cccc(c2)C(=O)N(C)C)c1	6NY	3-{2-(hydroxyamino)-5-[(1s)-1-hydroxyethyl]phenoxy}-n,n-dimethylbenzamide
CCCC1=CC(=CNC1=O)C2CCCCC2	6NZ	5-cyclohexyl-3-propyl-1h-pyridin-2-one
CCCCN1C=CN(C)C1=[Au]Cl	6O0	(1-butyl-3-methyl-1,3-dihydro-2h-imidazol-2-ylidene)(chloro)gold
COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]6OCO[C@@H]46)O[C@H]3[C@H]2O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]7O[C@H](C)[C@H](OC)[C@H](O[C@@H]8O[C@H](C)[C@H]9O[C@]%10(C[C@@H](O)[C@H](O[C@H]%11C[C@@H](O[C@@H]%12C[C@](C)([C@H](OC)[C@H](C)O%12)[N+]([O-])=O)[C@H](OC(=O)c%13c(C)c(Cl)c(O)c(Cl)c%13OC)[C@@H](C)O%11)[C@@H](C)O%10)O[C@]9(C)[C@@H]8O)[C@H]7O	6O1	evernimicin
N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(Nc4cccc(c4)C#C)ncnc23	6O2	[(2~{r},3~{s},4~{r},5~{r})-5-[6-[(3-ethynylphenyl)amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate
Cc1ccc(cc1)c2sc3ncncc3c2C[P](O)(O)=O	6O3	{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-5-yl]methyl}phosphonic acid
OC(=O)CCc1occc1	6O5	3-(furan-2-yl)propanoic acid
CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)N[C@@H](Cc9c[nH]c%10ccccc9%10)C(=O)OC	6O6	plicamycin, mithramycin analogue mtm sa-trp
CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)N[C@@H](Cc9ccccc9)C(=O)OC	6O7	plicamycin, mithramycin analogue mtm sa-phe
CCCCCC(=O)O[C@@H](COC(=O)CCCC)CO[P](O)(=O)OCC[N+](C)(C)C	6O8	(4r,7s)-4-hydroxy-n,n,n-trimethyl-4,9-dioxo-7-[(pentanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphatetradecan-1-aminium
CCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(C)=O	6O9	(2s)-2-(acetyloxy)-3-{[(r)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propyl pentanoate
OC\C=C\C=C(/O)C(O)=O	6OA	(2z,4e)-2,6-dihydroxyhexa-2,4-dienoic acid
CCCCC\C=C/C[C@H](O)\C=C\CC(=O)CCCCC(O)=O	6OB	(8e,10s,12z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid
CCCCC\C=C/C/C=C\[C@H](O)CC(=O)CCCCC(O)=O	6OC	(8r,9z,12z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid
NC(=C/C=C/C=O)/C(O)=O	6OD	(2e,4e)-2-amino-6-oxohexa-2,4-dienoic acid
CCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(=O)CCCCC	6OE	(2s)-3-{[(s)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate
COc1nc(N)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	6OG	6-o-methyl guanosine-5'-monophosphate
OC(=O)C(\O)=C/C=C/C=O	6OH	(2e,4e)-2-hydroxy-6-oxohexa-2,4-dienoic acid
N[C@@H](CO[S](O)(=O)=O)[C@@H](O)CC[C@H](N)C(O)=O	6OI	(2s,5s,6s)-2,6-bis(azanyl)-5-oxidanyl-7-sulfooxy-heptanoic acid
Cn1c2C(=O)NCCc2c3ccc(Cl)c(Cl)c13	6OJ	7,8-bis(chloranyl)-9-methyl-3,4-dihydro-2h-pyrido[3,4-b]indol-1-one
NC1=Nc2cc3nc(NCCc4ccc(CCO)cc4)[nH]c3cc2C(=O)N1	6OK	6-amino-2-({2-[4-(2-hydroxyethyl)phenyl]ethyl}amino)-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
C[As](O)O	6OL	methylarsonous acid
C/C(CO)=C/CO	6OM	(2z)-2-methylbut-2-ene-1,4-diol
Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)N=C(c8ccc(Cl)cc8)c2c1C	6ON	2-[(9~{s})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{n}-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(9~{s})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(S)=O)O[C@H]1N2C=CC(=NC2=O)N	6OO	2'-o-methyl-5'-o-thiophosphonocytidine
COCCO[C@@H]1[C@H](O)[C@H](O[C@H]1N2C=C(C)C(=O)NC2=O)/C=C/[P](O)(O)=O	6OP	1-[(5e)-5,6-dideoxy-2-o-(2-methoxyethyl)-6-phosphono-beta-d-ribo-hex-5-enofuranosyl]-5-methylpyrimidine-2,4(1h,3h)-dione
CCB1NC=CC=C1	6OQ	2-ethyl-1,2-dihydro-1,2-azaborinine
Oc1c(Cl)cc(cc1Cl)[S](O)(=O)=O	6OR	3,5-dichloro-4-hydroxybenzene-1-sulfonic acid
Nc1ncnc2n(cnc12)[C@@H]3C=C(CO)[C@@H](O)[C@H]3O	6OS	neplanocin-a
N[S](=O)(=O)c1cc(Cl)cc(Cl)c1	6OT	3,5-dichlorobenzene-1-sulfonamide
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC	6OU	[(2~{r})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{z})-octadec-9-enoate
N[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N	6OV	3-cyclohexyl-d-alanyl-n-[(4-carbamimidoylphenyl)methyl]-l-prolinamide
Cc1ccn2c(c1)nc(C)c2c3[nH]ncc3	6OW	2,7-dimethyl-3-(1h-pyrazol-5-yl)imidazo[1,2-a]pyridine
CC(C)(O)c1cn(c2ccc(cc2F)c3cc(F)c(CO)c(c3)[S](C)(=O)=O)c(n1)C(C)(C)c4c(Cl)cccc4Cl	6OX	2-[2-[2-[2,6-bis(chloranyl)phenyl]propan-2-yl]-1-[2-fluoranyl-4-[3-fluoranyl-4-(hydroxymethyl)-5-methylsulfonyl-phenyl] phenyl]imidazol-4-yl]propan-2-ol
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)c3cc(C)on3)C(C)C)c4ccccc4	6OY	ethyl (4r)-4-[[(2s,4s)-1-[(2s)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]butanoyl]-4-phenyl-pyrrolidin-2-yl]carbonylamino]-5-[(3s)-2-oxidanylidenepyrrolidin-3-yl]pentanoate
Cc1sc(c2[nH]nc(c2)C(C)(C)c3ccccc3)c(C)n1	6OZ	2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1h-pyrazol-5-yl]-1,3-thiazole
COc1ccc(cc1)C2(CC2)c3cc([nH]n3)c4cn(C)nc4C	6P0	5-[1-(4-methoxyphenyl)cyclopropyl]-1',3'-dimethyl-1'h,2h-3,4'-bipyrazole
COc1ccc(cc1)[C@@H](C)c2cc([nH]n2)c3sc(C)nc3C	6P1	5-{3-[(1r)-1-(4-methoxyphenyl)ethyl]-1h-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole
COc1ccc(cc1)C2(CC2)c3cc([nH]n3)c4sc(C)nc4C	6P2	5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1h-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole
OC(=O)c1ccc(nc1)c2ccccc2	6P3	6-phenylpyridine-3-carboxylic acid
Cc1ccc2nc(C)c(n2c1)c3[nH]ncc3	6P4	2,6-dimethyl-3-(1h-pyrazol-5-yl)imidazo[1,2-a]pyridine
Cc1ccc(cc1)c2sc(c3[nH]ncc3)c(C)n2	6P5	4-methyl-2-(4-methylphenyl)-5-(1h-pyrazol-5-yl)-1,3-thiazole
CC(=O)c1ccc2c(Nc3ccccc3)ncnc2c1	6P6	1-(4-phenylazanylquinazolin-7-yl)ethanone
CC(=O)Nc1ccc2c(Nc3ccccc3)ncnc2c1	6P8	~{n}-(4-phenylazanylquinazolin-7-yl)ethanamide
O=C(N1CC[C@H](CCN2CCCC2)CC1)c3ccc(C(=O)N4CC[C@H](CCN5CCCC5)CC4)c(Nc6ccccc6)c3	6P9	[2-(phenylamino)-1,4-phenylene]bis({4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methanone)
Nc1nc2nc[nH]c2c(n1)c3cccc(Br)c3	6PB	6-(3-bromophenyl)-7h-purin-2-amine
OC(=O)c1ccccn1	6PC	pyridine-2-carboxylic acid
O=C(N1CC[C@H](CCN2CCCC2)CC1)c3ccc(C(=O)N4CC[C@@H](CCN5CCCC5)CC4)c(Nc6ccc(OCN7CCCC7)cc6)c3	6PD	[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-[4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]carbonyl-3-[[4-(pyrrolidin-1-ylmethoxy)phenyl]amino]phenyl]methanone
CCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCCN)OC(=O)CCCCC	6PE	1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine
COc1ncc(cc1N[S](C)(=O)=O)c2cc(NC(=O)CN3CCOCC3)c4cocc4c2	6PF	n-[6-(5-methanesulfonamido-6-methoxypyridin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]-2-(morpholin-4-yl)acetamide
O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O	6PG	6-phosphogluconic acid
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[P](O)(O)=O	6PH	(1r)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl pentadecanoate
CCCOCCOCCOCCCNC(=O)CCCCN\1c2ccc3c(cc(cc3[S](O)(=O)=O)[S](O)(=O)=O)c2C(C)(C)C\1=C/C=C\C\C=C4\N(CC)c5ccc6c(cc(cc6[S](O)(=O)=O)[S](O)(=O)=O)c5C4(C)C	6PJ	cy5.5-peg2
NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](COCc2ccccc2)N[S](=O)(=O)Cc3ccccc3)cc1	6PK	o-benzyl-n-(benzylsulfonyl)-d-seryl-n-[(4-carbamimidoylphenyl)methyl]glycinamide
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](O)(=O)OCC[N+](C)(C)C	6PL	(4s,7r)-4-hydroxy-n,n,n-trimethyl-9-oxo-7-[(palmitoyloxy)methyl]-3,5,8-trioxa-4-phosphahexacosan-1-aminium 4-oxide
COc1ccc(cc1)[C@H](C)c2cc([nH]n2)c3cn(C)nc3C	6PM	5-[(1s)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'h,2h-3,4'-bipyrazole
CCCCCCc1ccc(Oc2ccccc2)c(O)c1	6PN	5-hexyl-2-phenoxyphenol
CCCOc1nc(N)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	6PO	9-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-6-propoxy-9h-purin-2-amine
CCC(\C)=C/Cc1cccc(O)c1O	6PP	3-[(2z)-3-methylpent-2-en-1-yl]benzene-1,2-diol
COc1ccc(Cc2cc([nH]n2)c3sc(C)nc3C)cc1	6PQ	5-{3-[(4-methoxyphenyl)methyl]-1h-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole
NC(=O)[C@H](CC(O)=O)NC(=O)C[P](O)(O)=O	6PR	(s)-4-amino-4-oxo-3-(2-phosphonoacetamido)butanoic acid
C[C@H](c1ccccc1)c2cc([nH]n2)c3sc(C)nc3C	6PS	2,4-dimethyl-5-{3-[(1r)-1-phenylethyl]-1h-pyrazol-5-yl}-1,3-thiazole
CCN1N=C(c2ccccc2)C(=C(Nc3ccc(cc3)C(O)=O)C1=O)C(C)=O	6PT	4-[(5-acetyl-2-ethyl-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl)amino]benzoic acid
CN(C)[C@H]1CN(C[C@@H]1c2ccc(cc2)N3CCN(CC3)[S](C)(=O)=O)[C@H]4CCc5cccc(F)c45	6PU	(3r,4s)-1-[(1s)-7-fluoro-2,3-dihydro-1h-inden-1-yl]-n,n-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine
COc1cccc(Nc2ncc(c3ccc(cc3)C(=O)NCC(=O)Nc4ccccc4)c(OCC5CCNCC5)n2)c1	6PV	4-{2-[(3-methoxyphenyl)amino]-4-[(piperidin-4-yl)methoxy]pyrimidin-5-yl}-n-[2-oxo-2-(phenylamino)ethyl]benzamide
Cc1cccc2ccc(nc12)N3CC[C@H](C(=O)N[C@H]4CCO[C@H](CO)C4)C(C)(C)C3	6PW	1,5-anhydro-2,3,4-trideoxy-3-{[(4s)-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}-d-erythro-hexitol
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c2ccc(N)c(NC(=O)[C@@H](N)CCCNC(N)=N)c2	6PX	methyl n-[4-amino-3-(l-arginylamino)benzene-1-carbonyl]-l-tyrosinate
COCCNC(=O)O[C@H]([C@H](O)CO)[C@@H]1OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O	6PY	5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-o-[(2-methoxyethyl)carbamoyl]-d-glycero-d-galacto-non-2-enon ic acid
C[C@H](O)[C@H](NC(C)=O)[C@@H]1O[C@@](O)(C[C@H](O)[C@@H]1NC(C)=O)C(O)=O	6PZ	5,7-bisacetamido-3,5,7,9-tetradeoxy-l-glycero-alpha-l-manno-non-2-ulopyranosonic acid
Cc1onc(C)c1c2ccc(CN[S](=O)(=O)c3ccccc3)cc2	6Q0	~{n}-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]benzenesulfonamide
CN1CCN(CC1)Cc2ccc(cc2)c3cn4CCCNC(=O)CCCCNc5ncc3c4n5	6Q1	15-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-4,5,6,7,9,10,11,12-octahydro-2,16-(azenometheno)pyrrolo[2,1-d][1,3,5,9]te traazacyclotetradecin-8(3h)-one
COc1cccc(Nc2cc(nc3CCNC(=O)c23)c4ccccc4)c1	6Q2	4-[(3-methoxyphenyl)amino]-2-phenyl-7,8-dihydro-1,6-naphthyridin-5(6h)-one
Cc1cc(OCCCO)nc(N)n1	6Q3	3-(2-amino-6-methyl-pyrimidin-4-yl)oxypropan-1-ol
CC(C)NC(=O)[C@H]1CCC[C@H]1Nc2nc(Nc3ccc(cc3)C(=O)N(C)C4CCN(C)CC4)ncc2C(F)(F)F	6Q4	n-methyl-n-(1-methylpiperidin-4-yl)-4-{[4-({(1r,2s)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O	6Q5	ursolic acid 
COc1cc(O)c([C@@H](CC(=O)N2C[C@H](C)C[C@H](C)C2)c3ccc4OCOc4c3)c(OC)c1	6Q6	(3s)-3-(2h-1,3-benzodioxol-5-yl)-1-[(3r,5s)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)[S](C)(=O)=O)c4ccc(cc4)C(O)=O	6Q7	4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1h-pyrazol-3-yl}benzoic acid
Cc1[nH]c(c(C)c1[S](=O)(=O)Nc2ccc3c[nH]nc3c2)C(=O)Nc4ccc(F)cc4	6Q8	~{n}-(4-fluorophenyl)-4-(2~{h}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{h}-pyrrole-2-carboxamide
Cc1[nH]nc(C)c1[S](=O)(=O)Nc2ccc3c[nH]nc3c2	6Q9	~{n}-(2~{h}-indazol-6-yl)-3,5-dimethyl-1~{h}-pyrazole-4-sulfonamide
C[C@@H]1O[C@@H](OCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)[C@H](O)C[C@H]1O	6QA	~{s}-[2-[3-[[(2~{r})-4-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 5-[(2~{r},3~{r},5~{r},6~{s})-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxypentanethioate
Cn1nccc1Nc2nccc(n2)C3=CC(=O)N(C=C3)[C@H](CO)c4ccc(Cl)c(F)c4	6QB	1-[(1~{s})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[C@H](C)C(C)C	6QC	~{n}-[(2~{s})-1-[[(2~{r})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
O[P](O)(=O)CCCCCn1cnc2C(=O)N=CNc12	6QD	5-(6-oxidanylidene-3~{h}-purin-9-yl)pentylphosphonic acid
Cc1noc(COc2cccc(F)c2F)c1c3ccc(CN[S](=O)(=O)C4(C)CC4)cc3	6QE	~{n}-[[4-[5-[[2,3-bis(fluoranyl)phenoxy]methyl]-3-methyl-1,2-oxazol-4-yl]phenyl]methyl]-1-methyl-cyclopropane-1-sulfonamide
Oc1cccc2nc3ccccc3nc12	6QF	phenazin-1-ol
Cc1noc2COc3cccc(CCC[S](=O)(=O)NCc4ccc(cc4)c12)c3	6QG	3-methyl-5,8-dioxa-17lambda-thia-4,18-diazatetracyclo[18.2.2.1,.0]pentacosa-1(22),2(6),3,9,11,13(25),20,23-octaene-17,17-dione
COc1ccc(cc1Cl)c2ocnc2C(=O)NCCCn3cncn3	6QH	5-(3-chloranyl-4-methoxy-phenyl)-~{n}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide
COc1ccc(cc1)C2(CCCC2)C(=O)N3CCOC[C@@H](C3)Cc4cccc5[nH]ncc45	6QI	[(6r)-6-(1h-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
Cc1cc(ccc1O)c2cccc(n2)C(=O)c3ccc(F)c(O)c3	6QJ	(4-fluoranyl-3-oxidanyl-phenyl)-[6-(3-methyl-4-oxidanyl-phenyl)pyridin-2-yl]methanone
COc1cc(OC)nc(Sc2cccc(Cl)c2C(O)=O)n1	6QK	2-chloranyl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-benzoic acid
COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(O)=O)n1	6QL	2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid
CCOc1ccc(cc1)c2snnc2c3cc(CC)c(O)cc3O	6QM	4-[5-(4-ethoxyphenyl)-1,2,3-thiadiazol-4-yl]-6-ethylbenzene-1,3-diol
CCNC(=O)C1=C(O)c2ccncc2NC1=O	6QN	~{n}-ethyl-4-oxidanyl-2-oxidanylidene-1~{h}-1,7-naphthyridine-3-carboxamide
Oc1cc(ccc1F)C(=O)c2cccc(n2)c3cccc(O)c3F	6QO	(4-fluoranyl-3-oxidanyl-phenyl)-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone
OC[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)ccc2O1)[S](=O)(=O)c4ccc(F)cc4	6QP	2-chloranyl-6-fluoranyl-~{n}-[(2~{r})-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CC(=O)CCCOc1nc(Oc2ccc3c(CO[B-]3(O)O)c2)c(Cl)cc1C#N	6QQ	6-[[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl]oxy]-5-chloranyl-2-(4-oxidanylidenepentoxy)pyridine-3-carbonitrile
C[C@H](O)[C@@H](C=O)[C@@H]1N=C([C@H](Sc2c[nH]c3ccccc23)[C@@H]1C)C(O)=O	6QR	(2~{s},3~{r},4~{r})-4-(1~{h}-indol-3-ylsulfanyl)-3-methyl-2-[(2~{s},3~{s})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{h}-pyrrole-5-carboxylic acid
CCn1c2ccccc2c3cc(ccc13)[C@H]4C(=C(C)NC5=C4C(=O)CCC5)C(=O)OC[C@H]6CCCO6	6QS	[(2~{r})-oxolan-2-yl]methyl 4-(9-ethylcarbazol-3-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{h}-quinoline-3-carboxylate
Oc1cccc(c1)[C@H]2CC(=O)c3cc(O)ccc3O2	6QT	(2~{r})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one
Oc1cccc(c1F)c2cccc(n2)C(=O)c3ccc(F)c(O)c3O	6QU	[4-fluoranyl-2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone
O[P](=O)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2	6QV	(4-nitrophenoxy)-phenyl-phosphinic acid
CC(C)CN(Cc1ccc(c(C)c1)c2ccc(cc2)[S](C)(=O)=O)[S](=O)(=O)Cc3ccccc3	6QW	~{n}-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-~{n}-(2-methylpropyl)-1-phenyl-methanesulfonamide
CN(C)[C@H]1CC[C@@H](CC1)Nc2ncnc3sc4CCCc4c23	6QX	~{n}1-(7,8-dihydro-6~{h}-cyclopenta[2,3]thieno[2,4-~{c}]pyrimidin-1-yl)-~{n}4,~{n}4-dimethyl-cyclohexane-1,4-diamine
CN(C)[C@H]1CC[C@@H](CC1)Nc2ncnc3[nH]cc(C4CCOCC4)c23	6QY	~{n}4,~{n}4-dimethyl-~{n}1-[5-(oxan-4-yl)-7~{h}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
CN1[C@H]2CCN(C[C@H]2CC1=O)[C@H]3CC[C@@H](CC3)Nc4ncnc5[nH]cc(C6CCOCC6)c45	6QZ	(3~{a}~{r},7~{a}~{s})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{h}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one
CN1[C@@H]2CCN(C[C@@H]2CC1=O)[C@@H]3CC[C@H](CC3)Nc4ncnc5[nH]cc(C6CCOCC6)c45	6R0	(3~{a}~{s},7~{a}~{r})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{h}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one
C1CC(CCO1)c2c[nH]c3ncnc(N[C@@H]4CC[C@H](CC4)N5CCOCC5)c23	6R1	~{n}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{h}-pyrrolo[2,3-d]pyrimidin-4-amine
CC(C)=CCCC(/C)=C/CCC(/C)=C/CO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O	6R2	[bis(chloranyl)-[oxidanyl-[(2~{e},6~{e})-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]methyl]phosphonic acid
NC(=C)C(=O)C=C	6R3	2-azanylpenta-1,4-dien-3-one
CCCOC1=NN(C(=O)N[S](=O)(=O)c2ccccc2C(=O)OC)C(=O)N1C	6R4	methyl 2-[(4-methyl-5-oxidanylidene-3-propoxy-1,2,4-triazol-1-yl)carbonylsulfamoyl]benzoate
COC(=O)c1csc(C)c1[S](=O)(=O)NC(=O)N2N=C(OC)N(C)C2=O	6R5	methyl 4-[(3-methoxy-4-methyl-5-oxidanylidene-1,2,4-triazol-1-yl)carbonylsulfamoyl]-5-methyl-thiophene-3-carboxylate
Nc1ccc(cc1C(O)=O)[N+]([O-])=O	6R6	5-nitroanthranilic acid
OC(=O)c1cc(ccc1O)[N+]([O-])=O	6R7	5-nitrosalicylic acid
N[C@@]1(O)CC=C(C=C1C(O)=O)[N+]([O-])=O	6R8	(6~{r})-6-azanyl-3-nitro-6-oxidanyl-cyclohexa-1,3-diene-1-carboxylic acid
CC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	6R9	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] ethanoate
C1C[C@@H](Nc2[nH]c3ccccc3n2)c4ccccc4C1	6RA	n-[(1r)-1,2,3,4-tetrahydronaphthalen-1-yl]-1h-benzimidazol-2-amine
COc1ccc(CN2CCc3n(CCO)nc(C(=O)NCc4ccccc4)c3C2)c5ccccc15	6RB	1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{n}-(phenylmethyl)-6,7-dihydro-4~{h}-pyrazolo[4,3-c]pyridine-3-carboxamide
COCCn1cc(cn1)c2cnc(N3CCOCC3)c4nc(COc5ccc6ccccc6n5)cn24	6RC	4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine
Cn1nc(C(=O)NCc2cccc3ccccc23)c4CN(CCc14)Cc5c[nH]c6ccccc56	6RD	5-(1~{h}-indol-3-ylmethyl)-1-methyl-~{n}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{h}-pyrazolo[4,3-c]pyridine-3-carboxamide
NC(=[NH2+])NCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	6RE	[[2-[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethylamino]-azanyl-methylidene]azanium
C[C@H](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3c(C(=O)N4CCNCC4)c2c5ccccc5	6RF	4-azanyl-6-[[(1~{s})-1-(6-fluoranyl-3-phenyl-4-piperazin-1-ylcarbonyl-quinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
Nc1ccc2c(NCCc3ccccc3)nc(nc2c1)c4ccccc4	6RG	2-phenyl-n~4~-(2-phenylethyl)quinazoline-4,7-diamine
O[P](O)(=O)CCCCn1cnc2C(=O)NC=Nc12	6RH	4-(6-oxidanylidene-1~{h}-purin-9-yl)butylphosphonic acid
OCc1cc(ncc1c2ccc(cc2)C3(COC3)C(=O)Nc4ccc(F)cc4)C(F)(F)F	6RI	n-(4-fluorophenyl)-3-{4-[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl}oxetane-3-carboxamide
Clc1ccc(Oc2ccc(cc2C#N)[S](=O)(=O)Nc3sccn3)c(c1)c4c[nH]nc4	6RJ	4-[4-chloranyl-2-(1~{h}-pyrazol-4-yl)phenoxy]-3-cyano-~{n}-(1,3-thiazol-2-yl)benzenesulfonamide
N[C@H]1CC[C@@H](CC1)C(O)=O	6RK	4-azanylcyclohexane-1-carboxylic acid
CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(Cc3cc(F)ccc3C#N)C1=O	6RL	2-[[6-[(3~{r})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarboni trile
CC1=C([C@@H]2C[C@H]2CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1	6RM	7-[(4-fluoranylphenoxy)methyl]-3-[(1~{r},2~{r})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
COc1ccc(NCc2ccccn2)cc1	6RN	4-methoxy-n-[(pyridin-2-yl)methyl]aniline
C[S](=O)(=O)Nc1ccc(Cl)cc1	6RO	~{n}-(4-chlorophenyl)methanesulfonamide
OC(=O)C(n1cccn1)n2cccn2	6RP	bis(pyrzol-1-yl)acetate scorpionate
Cc1cc2[nH]c(N)nc2cc1C	6RQ	5,6-dimethyl-1~{h}-benzimidazol-2-amine
Cc1ncccc1N[C@@H]2CCC[S](=O)(=O)C2	6RR	~{n}-[(3~{r})-1,1-bis(oxidanylidene)thian-3-yl]-2-methyl-pyridin-3-amine
C[C@H](Nc1cccnc1C)c2ccc3OCCCOc3c2	6RS	~{n}-[(1~{s})-1-(3,4-dihydro-2~{h}-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-pyridin-3-amine
C1CN1c2nc(nc(n2)c3cccn3c4ccccc4)N5CC5	6RT	2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine
CN(C)c1nc(nc(n1)c2cccn2c3ccccc3)N(C)C	6RU	~{n}2,~{n}2,~{n}4,~{n}4-tetramethyl-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine-2,4-diamine
FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[C@@H]4C[C@H]4C#N)C(F)(F)F)n1	6RV	(1~{r},2~{r})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
Cc1ncccc1N[C@@H]2CCC[C@@H]2[S](C)(=O)=O	6RW	2-methyl-~{n}-[(2~{s})-2-methylsulfonylcyclopentyl]pyridin-3-amine
CCN1C(=O)NC(=O)C2=C1NC3=C([C@H]2c4ccc(C)cc4)C(=O)OC3	6RX	(5~{s})-1-ethyl-5-(4-methylphenyl)-8,9-dihydro-5~{h}-furo[3,4]pyrido[3,5-~{b}]pyrimidine-2,4,6-trione
C[C@H](Nc1cccnc1C)c2ccc3OCCOc3c2	6RY	~{n}-[(1~{s})-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-pyridin-3-amine
C[C@H](C[S](C)(=O)=O)Nc1cccnc1C	6RZ	2-methyl-~{n}-[(2~{r})-1-methylsulfonylpropan-2-yl]pyridin-3-amine
C[C@H](Nc1cccnc1C)c2cnc3ccsc3c2	6S0	2-methyl-~{n}-[(1~{s})-1-thieno[3,2-b]pyridin-6-ylethyl]pyridin-3-amine
Nc1ncccc1c2nc3ccc(nc3n2c4ccc(cc4)C5(N)CCC5)c6ccccc6	6S1	3-[3-[4-(1-azanylcyclobutyl)phenyl]-5-phenyl-imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CO[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	6S2	methyl 2-acetamido-2-deoxy-6-o-sulfo-beta-d-glucopyranoside
CN1CCN(CC1)c2ccc(cc2)c3cc4c(Cl)cc(nc4n3C)C(N)=O	6S3	4-chloranyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1	6S4	(3~{s})-~{n}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
O=C(NCc1occc1)C2CCN(CC2)C(=O)[C@@H]3Cc4ccccc4CN3	6S5	(s)-n-(furan-2-ylmethyl)-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide
O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H](NCCCCCCCCN=[N+]=[N-])[C@@H]1O)C(O)=O	6S6	(1~{s},2~{r},3~{s},4~{s},5~{s},6~{r})-2-(8-azidooctylamino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid
CN(C)CCOc1cncc(c1)N2C[C@H]3CNC[C@H](C3)C2	6S7	2-((5-(3,7-diazabicyclo[3.3.1]nonan-3-yl)pyridin-3-yl)oxy)-n,n-dimethylethanamine
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC	6S8	(~{z})-~{n}-[(~{e},2~{s},3~{r})-1-[(2~{r},3~{r},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]octadec-9-enamide
Cc1cc(ccn1)c2n[nH]c3cc(NC(=O)NCc4ccccc4)ncc23	6S9	1-[3-(2-methylpyridin-4-yl)-1~{h}-pyrazolo[4,3-c]pyridin-6-yl]-3-(phenylmethyl)urea
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4C=C(CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O	6SA	acarbose derived hexasaccharide
C[C@H](CCC(=O)NCC[S](O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	6SB	taurodeoxycholate
Brc1cnn2c(NCc3ccncc3)cc(nc12)c4ccccc4	6SC	3-bromo-5-phenyl-n-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
COc1ccc(cc1)c2cc(N)[nH]n2	6SD	3-(4-methoxyphenyl)-1~{h}-pyrazol-5-amine
[SeH][Se][SeH]	6SE	triselane
NCCOc1ccc(Cl)c(Cl)c1	6SF	2-[3,4-bis(chloranyl)phenoxy]ethanamine
[Fe].N[C@@H](CC[C@H](O)N\C(=C/SCC(=O)NCC1C=CC=C1)C(=O)NCC(O)=O)C(O)=O.C2C=CC=C2	6SG	s-[n-(ferrocenylmethyl)carbamoylmethyl]-glutathione
NC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2	6SH	5-azanyl-~{n}-[[4-[[(2~{s})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
N[NH2+]NCC(=O)N1CCc2nc(NC(=O)[C@H]3CCN(C3)C=N)sc2C1	6SI	(3~{s})-~{n}-[5-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethanoyl]-6,7-dihydro-4~{h}-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1-(iminomethyl)pyrrolidine-3-carboxamide
OC(=O)CN1CC[C@H]2[C@@H]1[C@H](c3cccc(Cl)c3)[C@@]4(N2CC5CC5)C(=O)Nc6cc(Cl)ccc46	6SJ	2-[(3~{s},3'~{a}~{s},6'~{s},6'~{a}~{s})-6-chloranyl-6'-(3-chlorophenyl)-4'-(cyclopropylmethyl)-2-oxidanylidene-spiro[1~{h}-indole-3,5'-3,3~{a},6,6~{a}-tetrahydro-2~{h}-pyrrolo[3,2-b]pyrrole]-1'-yl]ethanoic acid
CC(C)(C)CN1C[C@@H](N)[C@H](c2cccc(Cl)c2)[C@]13C(=O)Nc4cc(Cl)ccc34	6SK	(3~{s},3'~{s},4'~{s})-4'-azanyl-6-chloranyl-3'-(3-chlorophenyl)-1'-(2,2-dimethylpropyl)spiro[1~{h}-indole-3,2'-pyrrolidine]-2-one
[nH]1c2ccccc2nc1c3cccnc3	6SL	2-pyridin-3-yl-1~{h}-benzimidazole
OC(=O)c1ncncc1Cl	6SM	5-chloranylpyrimidine-4-carboxylic acid
Nc1cc([nH]n1)c2ccc(Cl)c(Cl)c2	6SN	5-(3,4-dichlorophenyl)-1~{h}-pyrazol-3-amine
NCCc1c[nH]c2ccc(Cl)cc12	6SO	2-(5-chloranyl-1~{h}-indol-3-yl)ethanamine
O[C@H]1CCNC1	6SP	(3s)-pyrrolidin-3-ol
CC(=O)c1ccc(cc1)N2CCC(CC2)C(=O)c3cccc(Cl)c3	6SQ	1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone
O=C1CCc2cc(ccc12)N3CCN(CC3)C(=O)c4ccc5OCOc5c4	6SR	5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one
CCOc1cccc(CN2[C@@H](C)[C@@H](N)[C@H](c3cccc(Cl)c3F)[C@]24C(=O)Nc5cc(Cl)ccc45)c1	6SS	(3~{s},3'~{s},4'~{s},5'~{s})-4'-azanyl-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-[(3-ethoxyphenyl)methyl]-5'-methyl-spiro[1~{h}-indole-3,2'-pyrrolidine]-2-one
OC(=O)c1ccc(cc1)[C@H]2C[C@H]3[C@@H](N2)[C@H](c4cccc(Cl)c4F)[C@@]5(N3CC6CC6)C(=O)Nc7cc(Cl)ccc57	6ST	4-[(2~{r},3~{a}~{s},5~{s},6~{s},6~{a}~{s})-6'-chloranyl-6-(3-chloranyl-2-fluoranyl-phenyl)-4-(cyclopropylmethyl)-2'-oxidanylidene-spiro[1,2,3,3~{a},6,6~{a}-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1~{h}-indole]-2-yl]benzoic acid
COC(=O)c1cccc(N[S](C)(=O)=O)c1	6SU	methyl 3-(methylsulfonylamino)benzoate
O=C(NC[C@H]1CCCO1)NC2CCCCC2	6SV	1-cyclohexyl-3-[[(2~{r})-oxolan-2-yl]methyl]urea
O[C@@H]1[C@@H]2O[P](O)(=O)OC[C@H]2O[C@H]1n3cnc4C(=O)NC=Nc34	6SW	inosine-3',5'-cyclic monophosphate
O[C@@H]1[C@@H]2O[P](O)(=O)OC[C@H]2O[C@H]1n3cnc4cncnc34	6SX	purine riboside-3',5'-cyclic monophosphate
O[C@@H]1[C@@H]2O[P](O)(=O)OC[C@H]2O[C@H]1N3C=CC(=O)NC3=O	6SY	uridine-3',5'-cyclic monophosphate
Nc1ncc2ncn([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O)c2n1	6SZ	2-aminopurine riboside-3',5'-cyclic monophosphate
CC(C)Cn1cnc2c(N)nc3ccccc3c12	6T0	1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine
Clc1ccc(CCN2CC(C2)Oc3ccccc3c4cc(ccn4)C(=O)NCCCN5CCCC5)cc1Cl	6T1	2-[2-[1-[2-(3,4-dichlorophenyl)ethyl]azetidin-3-yl]oxyphenyl]-~{n}-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide
CC1(COC1)COc2ccc3n(cnc3c2)c4ccc5cccc(N6CCC(N)CC6)c5n4	6T2	1-(2-{5-[(3-methyloxetan-3-yl)methoxy]-1h-benzimidazol-1-yl}quinolin-8-yl)piperidin-4-amine
C1CCN(C1)CCOc2ccc3Nc4nccc(n4)c5cccc(COC/C=C/COCc2c3)c5	6T3	11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene
CC(=O)Nc1scc(C)n1	6T4	~{n}-(4-methyl-1,3-thiazol-2-yl)ethanamide
CC(C)c1ccc(NC2=NC(=O)NN=C2C)cc1	6T5	6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{h}-1,2,4-triazin-3-one
C[C@@]1(NC(=C(N1)c2ccccc2)N)c3cccc(c3)c4cccnc4	6T6	(2r)-2-methyl-5-phenyl-2-(3-pyridin-3-ylphenyl)-2,3-dihydro-1h-imidazol-4-amine
OC(=O)CCN1N=C(C=CC1=O)c2cccnc2	6T7	3-(6-oxidanylidene-3-pyridin-3-yl-pyridazin-1-yl)propanoic acid
NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)B3OCC(O)CO3)cc1	6T8	n-((s)-3-(4-(aminomethyl)phenyl)-1-(((r)-4-guanidino-1-(5-hydroxy-1,3,2-dioxaborinan-2-yl)butyl)amino)-1-oxopropan-2-yl)benzamide
CCOc1ccc(nc1)C(=O)Nc2ccc(F)c(c2)[C@@]3(C)N=C(N)OCC3(F)F	6T9	5-ethoxy-pyridine-2-carboxylic acid [3-((r)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4h-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H]2CNC(=O)N3Cc4ccncc4C3	6TA	~{tert}-butyl (2~{s})-2-[(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylcarbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate
CC[C@H]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)N(C)c4ccc(cc4OC)C(=O)NC5CCN(C)CC5	6TB	4-[[(7~{r})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{h}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{n}-(1-methylpiperidin-4-yl)benzamide
CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2c4ccc5sccc5c4)cc1	6TC	~{n}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{n}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
COc1ccc(Cc2nnc3sc(nn23)c4[nH]c5ccccc5c4)cc1	6TD	2-[3-(4-methoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1h-indole
CN([C@H]1C[C@H](C1)N[S](C)(=O)=O)c2ncnc3[nH]ccc23	6TE	~{n}-[3-[methyl(7~{h}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CNC(=O)Nc1ccc2c(CC[C@@]23OC(=O)N(CC(=O)N(Cc4ccc(F)cc4)[C@@H](C)C(F)(F)F)C3=O)c1	6TF	n-[(4-fluorophenyl)methyl]-2-{(1r)-5-[(methylcarbamoyl)amino]-2',4'-dioxo-2,3-dihydro-3'h-spiro[indene-1,5'-[1,3]oxazolidin]-3'-yl}-n-[(2s)-1,1,1-trifluoropropan-2-yl]acetamide
COc1c(C)cc(cc1C)[C@]2(N=C(C)C(=N2)N)c3cccc(c3)c4cncnc4	6TG	(2s)-2-(4-methoxy-3,5-dimethylphenyl)-5-methyl-2-(3-pyrimidin-5-ylphenyl)-2h-imidazol-4-amine
N[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CO	6TH	(2~{s})-1-[(2~{r})-2-azanyl-3-cyclohexyl-propanoyl]-~{n}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
COc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[C@@H]3C(=O)Nc4cccc5[nH]ncc45	6TI	(2r)-n-(2h-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-pyrrolidine-2-carboxamide
OC(=O)c1cccc2CN(C(=O)c12)c3ccccc3	6TJ	3-oxidanylidene-2-phenyl-1~{h}-isoindole-4-carboxylic acid
O=C(NCCCN1CCCC1)c2cncc(c2)c3ccccc3N4CCN(CC4)CCc5c[nH]c6ccccc56	6TL	5-[2-[4-[2-(1~{h}-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-~{n}-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
Clc1ccc(CCN2CCN(CC2)c3ccccc3c4cc(C(=O)NCCCN5CCCC5)c6c[nH]nc6n4)cc1Cl	6TM	6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-~{n}-(3-pyrrolidin-1-ylpropyl)-2~{h}-pyrazolo[3,4-b]pyridine-4-carboxamide
CCOc1ncc2CN(CCc2n1)C(=O)c3cc(C(C)C)c(O)cc3O	6TN	[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-(2-ethoxy-7,8-dihydro-5~{h}-pyrido[4,3-d]pyrimidin-6-yl)methanone
O[C@@H]1CC(=C[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1O)C(O)=O	6TO	(3~{r},4~{s},5~{r})-3-[(~{e})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4,5-bis(oxidanyl)cyclohexene-1-carboxylic acid
CNC(=O)c1cnc(N)c2cc(sc12)c3ccc(cc3)[S](=O)(=O)NC(C)(C)C	6TP	4-amino-2-[4-(tert-butylsulfamoyl)phenyl]-n-methylthieno[3,2-c]pyridine-7-carboxamide
CCC(=O)Nc1ccccc1Nc2nc(Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CCC\C=C/CC4)ncc2Cl	6TS	[(1~{r},4~{z})-cyclooct-4-en-1-yl] ~{n}-[4-[4-[[5-chloranyl-4-[[2-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate
CCC(=O)Nc1ccccc1Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F	6TT	~{n}-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide
COc1cccc(c1)N2[C@@H](CC=C)c3cccc(C(O)=O)c3C2=O	6TU	(1~{s})-2-(3-methoxyphenyl)-3-oxidanylidene-1-prop-2-enyl-1~{h}-isoindole-4-carboxylic acid
CCCNCCN[S](=O)(=O)c1cccc2cnccc12	6TV	~{n}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide
CC(=O)Nc1cc2ccccc2cc1NC3=Nc4n(cnc4C(=O)N3)[C@H]5C[C@H](O)[C@@H](COP(O)O)O5	6TW	[(2~{r},3~{s},5~{r})-5-[2-[(3-acetamidonaphthalen-2-yl)amino]-6-oxidanylidene-1~{h}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite
CCCN(CC[NH3+])[S](=O)(=O)c1cccc2cnccc12	6TX	2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium
C[C@@H]1CNCCN1[S](=O)(=O)c2cccc3cnccc23	6TY	5-[(2~{r})-2-methylpiperazin-1-yl]sulfonylisoquinoline
Fc1cccc(c1)c2cc[nH]n2	6TZ	3-(3-fluorophenyl)-1h-pyrazole
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)c2cn(Cc3[nH]c(nc3)c4ccccc4)nn2	6U0	[(2~{r},3~{s},4~{r},5~{s})-3,4-bis(oxidanyl)-5-[1-[(2-phenyl-1~{h}-imidazol-5-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
C[S](=O)(=O)Nc1cccc(CC(=O)Nc2scc(n2)c3c[nH]c4ncccc34)c1	6U1	2-[3-(methylsulfonylamino)phenyl]-~{n}-[4-(1~{h}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide
CN1CCN(CCCOc2cccc(CC(=O)Nc3scc(n3)c4c[nH]c5ncccc45)c2)CC1	6U2	2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-~{n}-[4-(1~{h}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide
COc1ccccc1[C@H](CN2C(=O)N(C(=O)c3c(C)c(sc23)c4occn4)C(C)(C)C(N)=O)OC5CCOCC5	6U3	2-[1-[(2~{r})-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-bis(oxidanylidene)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-propanamide
NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)C2=NC(=O)N1	6U4	[[(2r,3s,5r)-5-(6-azanyl-2-oxidanylidene-1h-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
CCCC[S](=O)(=O)Nc1ccc2cnn(C)c2c1	6U5	~{n}-(1-methylindazol-6-yl)butane-1-sulfonamide
OC(=O)CCc1sc2ccc(Cl)cc2n1	6U6	3-(5-chloranyl-1,3-benzothiazol-2-yl)propanoic acid
COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3C)c2cc1OC	6U7	6,7-dimethoxy-~{n}-(2-methyl-4-phenoxy-phenyl)quinazolin-4-amine
COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccccc2Br)cc1OC	6U8	(2~{r})-2-(2-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile
COCCOC(=O)C1=C(C)NC(=C([C@H]1c2cccc(c2)[N+]([O-])=O)C(=O)OC(C)C)C	6U9	s-nimodipine
NC1=NC(=O)NC(=O)C1	6UA	6-aminopyrimidine-2,4(3h,5h)-dione
CCOC(=O)C1=C(COCCN)NC(=C([C@@H]1c2ccccc2Cl)C(=O)OC)C	6UB	amlodipine
CCOC(=O)C1=C(COCCN(C)C)NC(=C([C@H]1c2ccccc2Br)C(=O)OC)C	6UC	o3-ethyl o5-methyl (4r)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CNNN)C(O)=O	6UD	5-acetamido-2,6-anhydro-3,5,9-trideoxy-9-triazan-1-yl-d-glycero-d-galacto-non-2-enonic acid
Cc1ncc(NC(=O)N[C@H]2c3ccccc3c4ccccc24)c(n1)c5ccccc5	6UE	1-(9~{h}-fluoren-9-yl)-3-(2-methyl-4-phenyl-pyrimidin-5-yl)urea
O=C(Cn1c2ccccc2cc1c3sccc3)NCc4ccccn4	6UF	~{n}-(pyridin-2-ylmethyl)-2-(2-thiophen-2-ylindol-1-yl)ethanamide
Cc1ccc(NC(=O)c2ccc(cc2F)C(F)(F)F)c(n1)c3ccc(F)cc3	6UG	2-fluoranyl-~{n}-[2-(4-fluorophenyl)-6-methyl-pyridin-3-yl]-4-(trifluoromethyl)benzamide
Cc1onc(c1NC(=O)NCc2ccccc2C(F)(F)F)c3ccccc3	6UH	1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea
COc1ccc2cc(ccc2c1)c3nc[nH]c3c4ccncc4	6UI	4-[4-(6-methoxynaphthalen-2-yl)-1h-imidazol-5-yl]pyridine
Cc1ncc(NC(=O)Nc2cccc3ccccc23)c(n1)c4ccccc4	6UJ	1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-naphthalen-1-yl-urea
Cc1ncc(NC(=O)NCc2ccccc2C(F)(F)F)c(n1)c3ccccc3	6UK	1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea
CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	6UL	tetracosyl palmitate
Cc1ncc(NC(=O)Nc2ccccn2)c(n1)c3ccccc3	6UM	1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-pyridin-2-yl-urea
O\C=C\C=C\C(=O)C(O)=O	6UN	(3~{e},5~{e})-6-oxidanyl-2-oxidanylidene-hexa-3,5-dienoic acid
O=C(OCCOC(=O)c1cccnc1)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3	6UO	2-[(2~{s})-1-(phenylmethyl)sulfonylpiperidin-2-yl]carbonyloxyethyl pyridine-3-carboxylate
NC(=N)c1ccc2cccc(N)c2c1	6UP	8-aminonaphthalene-2-carboximidamide
COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(O[C@H](C)[C@](O)([C@H](C)O)[C@@H]5OCO[C@@H]45)O[C@H]3[C@H]2OC(=O)C(C)C)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]6O[C@H](C)[C@H](OC)[C@H](O[C@H]7C[C@@]8(C)O[C@@]9(C[C@@H](O)[C@H](O[C@H]%10C[C@@H](O)[C@H](OC(=O)c%11c(C)c(Cl)c(O)c(Cl)c%11OC)[C@@H](C)O%10)[C@@H](C)O9)O[C@@H]8[C@@H](C)O7)[C@H]6O	6UQ	(2r,3s,4r,6s)-4-hydroxy-6-{[(2r,3ar,4r,4'r,5's,6s,6'r,7ar)-4'-hydroxy-6-{[(2s,3r,4r,5s,6r)-3-hydroxy-2-{[(2r,3s,4s,5s,6s)-4-hydroxy-6-({(2r,3as,3a'r,6s,6'r,7r,7'r,7ar,7a'r)-7'-hydroxy-7'-[(1s)-1-hydroxyethyl]-6'-methyl-7-[(2-methylpropanoyl)oxy]octahydro-4h-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl}oxy)-5-methoxy-2-(methoxymethyl)tetrahydro-2h-pyran-3-yl]oxy}-5-methoxy-6-methyltetrahydro-2h-pyran-4-yl]oxy}-4,6',7a-trimethyloctahydro-4h-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-2-methyltetrahydro-2h-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate (non-preferred name)
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)NCCc4c[nH]c5ccccc45)[C@@H](O)[C@H]3O	6UR	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{n}-[2-(1~{h}-indol-3-yl)ethyl]p hosphonamidic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)NCCc4c[nH]c5ccccc45)[C@@H](O)[C@@H]3O	6US	[(2~{r},3~{s},4~{s},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{n}-[2-(1~{h}-indol-3-yl)ethyl]phosphonamidic acid
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)NC(=Nc45)N	6UT	[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{n}-[(2~ {s})-3-(1~{h}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]phosphonamidic acid
O[P](O)(=O)NCCc1c[nH]c2ccccc12	6UU	[2-(1~{h}-indol-3-yl)ethylamino]phosphonic acid
CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O	6UV	(2~{r})-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid
OC(=O)c1cccc2CN(Cc3c(F)cccc3Cl)C(=O)c12	6UW	2-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-oxidanylidene-1~{h}-isoindole-4-carboxylic acid
CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c3ccnc(Nc4cccc(c4)[S](N)(=O)=O)n3	6UX	1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea
Nc1nccnc1C(=O)O[C@@H](C(=O)Nc2ccc(F)cc2)c3ccccc3	6UY	[(1~{r})-2-[(4-fluorophenyl)amino]-2-oxidanylidene-1-phenyl-ethyl] 3-azanylpyrazine-2-carboxylate
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCCCCC=C)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	6UZ	omega-undecylenyl-beta-d-maltopyranoside
NC(=O)C1=CN(CC=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	6V0	[[(2~{r},3~{s},4~{r},5~{r})-5-(5-aminocarbonyl-2~{h}-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
CCN1C(=O)C[C@@H](SC[C@H](N)C(O)=O)C1=O	6V1	(2~{r})-2-azanyl-3-[(3~{r})-1-ethyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanyl-propanoic acid
CN(CC(=O)NCc1ccc(cc1)C(N)=N)C(=O)[C@@H](Cc2ccccc2)N[S](=O)(=O)Cc3ccccc3	6V2	(2r)-2-(benzylsulfonylamino)-n-(2-((4-carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-n-methyl-3-phenyl-propanamide
CN1CCN(CC1)c2cccc3cc(NC(=O)Nc4ccc(Oc5ccnc6[nH]ccc56)cc4)ccc23	6V3	1-(4-((1h-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)-3-(5-(4-methylpiperazin-1-yl)naphthalen-2-yl)urea
CC(C)Oc1cc(ccc1NC(=O)c2csc(n2)c3cccc(NC(=O)Nc4ccccc4)c3)C(=O)N5CCN(C)CC5	6V4	n-(2-isopropoxy-4-(4-methylpiperazine-1-carbonyl)phenyl)-2-(3-(3-phenylureido)phenyl)thiazole-4-carboxamide
CC(C)Oc1cc(ccc1NC(=O)c2csc(n2)c3cccc(c3)C(=O)Nc4ccccc4)C(=O)N5CCN(C)CC5	6V5	n-(2-isopropoxy-4-(4-methylpiperazine-1-carbonyl)phenyl)-2-(3-(phenylcarbamoyl)phenyl)thiazole-4-carboxamide
CCCCCCCCCCCCCCCC(=O)OCC(CO[P](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCCC=CCCCCCC	6V6	[(2~{s})-3-[[(2~{r})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexadec-9-enoyloxy-propyl] hexadecanoate
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(n1)c2ccccc2)[C@H](C)O)B(O)O	6V7	[(1~{r})-3-methyl-1-[[(2~{s},3~{s})-3-oxidanyl-2-[(6-phenylpyridin-2-yl)carbonylamino]butanoyl]amino]butyl]boronic acid
CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O	6V8	[(1~{r})-1-[2-[[2,5-bis(chloranyl)phenyl]carbonylamino]ethanoylamino]-3-methyl-butyl]boronic acid
Cc1sc(cn1)C(O)=O	6V9	2-methyl-1,3-thiazole-5-carboxylic acid
CC(C)(O)[C@H](O)[C@@H](N)Cc1ccccc1	6VA	(3~{r},4~{s})-4-azanyl-2-methyl-5-phenyl-pentane-2,3-diol
Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(Br)c2)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O	6VB	bromo-trisulfonatocalix[4]arene
CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@](C)(O)CO	6VC	~{n}-[(2~{s})-1-[[(2~{s},3~{r},4~{s})-2,6-dimethyl-1,2,3-tris(oxidanyl)heptan-4-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-6-methyl-heptanamide
CCc1cc(O)c2ccccc2n1	6VD	2-ethyl-4(1h)-quinolinone
N[C@@H](Cc1ccc(O)cc1)[C@@H](O)CO	6VF	(2~{r},3~{s})-3-azanyl-4-(4-hydroxyphenyl)butane-1,2-diol
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	6VG	~{s}-[2-[3-[[(2~{r})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] ethanethioate
CC(C)(O)C#CC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C	6VH	(1~{r},3~{s},5~{z})-5-[2-[(1~{r},3~{a}~{s},7~{a}~{r})-7~{a}-methyl-1-[(6~{r})-1,1,1-tris(fluoranyl)-10-methyl-2,10-bis(oxidanyl)-2-(trifluoromethyl)undeca-3,8-diyn-6-yl]-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)c6ccccc6)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O	6VJ	phenyl-trisulfonatocalix[4]arene
CC1(C)CC(=O)C2=C(C1)Nc3n[nH]c(C4CC4)c3[C@]2(C)c5ccccc5	6VK	(4~{s})-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CC[C@]1(c2ccccc2)c3c[nH]nc3NC4=C1C(=O)CC(C)(C)C4	6VL	(4~{s})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CC(C)(C)Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)[C@@](C)(c4ccccc4)c12	6VM	(4~{s})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
C[C@@H]1C[C@@H](CC(C)(C)C1)n2c(Nc3ccc(cc3)C(C)C)nc4cc(ccc24)C(O)=O	6VN	2-[(4-propan-2-ylphenyl)amino]-1-[(1~{s},5~{s})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CC(C)C[C@H](N)[C@@H](O)C(C)(C)O	6VO	(3~{r},4~{s})-4-azanyl-2,6-dimethyl-heptane-2,3-diol
Oc1ccc(cc1C#N)[N+]([O-])=O	6VP	5-nitro-2-oxidanyl-benzenecarbonitrile
C[n+]1cn([C@@H]2O[C@H](CO[P@](S)(=O)O[P](O)(=O)O[P](O)(=O)O[P@@](S)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4c[n+](C)c5C(=O)N=C(N)Nc45)[C@@H](O)[C@H]2O)c6NC(=NC(=O)c16)N	6VQ	[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{h}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl] [[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{h}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate
CC(C)CN([C@H]1CCCNC1)C(=O)c2cnc(nc2NCc3occc3)C(C)(C)C	6VR	2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{n}-(2-methylpropyl)-~{n}-[(3~{s})-piperidin-3-yl]pyrimidine-5-carboxamide
COCCCNc1nc(ncc1C(=O)N(CC(C)C)[C@@H]2CNC[C@@H](C2)C(=O)N3CCOCC3)C(C)(C)C	6VS	2-~{tert}-butyl-4-(3-methoxypropylamino)-~{n}-(2-methylpropyl)-~{n}-[(3~{s},5~{r})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide
OC(=O)c1c[nH]c2cc(Cl)c(cc12)c3ccc(cc3)C4(O)CCC4	6VT	6-chloranyl-5-[4-(1-oxidanylcyclobutyl)phenyl]-1~{h}-indole-3-carboxylic acid
COCCCCn1c2ccccc2nc1C(=O)N(CC(C)C)[C@@H]3CNC[C@@H](C3)C(=O)N4CCOCC4	6VU	1-(4-methoxybutyl)-~{n}-(2-methylpropyl)-~{n}-[(3~{s},5~{r})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide
O[C@@H]1CCC[C@H]1O	6VV	(1~{r},2~{r})-cyclopentane-1,2-diol
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O	6VW	(8~{r},9~{s},10~{r},13~{s},14~{s},17~{s})-13-methyl-17-oxidanyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{h}-cyclop enta[a]phenanthren-3-one
O[S](=O)(=O)[C@H](C(=O)Nc1sc2ccccc2n1)c3ccccc3	6VX	(1~{s})-2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-1-phenyl-ethanesulfonic acid
O[S](=O)(=O)[C@H](C(=O)Nc1ccccc1)c2ccccc2	6VY	(1~{s})-2-oxidanylidene-1-phenyl-2-phenylazanyl-ethanesulfonic acid
CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c2ccc(CN)c(OC)c2)N3CCc4c(C3)ncnc4OCCC5CC5	6VZ	(2~{s},4~{s})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-[4-(2-cyclopropylethoxy)-6,8-dihydro-5~{h}-pyrido[3,4-d]pyrimidin-7-yl]-~{n}-methyl-pyrrolidine-2-carboxamide
COCc1cccc(NC(=O)c2cc3sccc3n2C)c1	6W0	~{n}-[3-(methoxymethyl)phenyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide
Cn1c(cc2sccc12)C(=O)Nc3ccccc3COc4ccc(OC[C@@H]5CCNC5)cc4	6W1	4-methyl-~{n}-[2-[[4-[[(3~{r})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
COc1ccc(cc1)[S](=O)(=O)Nc2sccn2	6W2	4-methoxy-n-(1,3-thiazol-2-yl)benzenesulfonamide
CN1CCC(CC1)Oc2ccc(OCc3ccccc3NC(=O)c4cc5sccc5n4C)cc2	6W3	4-methyl-~{n}-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
NCc1ccc(cc1)C(=O)N2C[C@H](C[C@H]2C(=O)NCC(c3ccccc3)c4ccccc4)n5cc(nn5)C6CC6	6W4	(2~{s},4~{s})-1-[4-(aminomethyl)phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{n}-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCNC(=O)C=C	6W5	[(3~{s})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(prop-2-enoylamino)ethylamino]propyl]amino]butyl] dihydrogen phosphate
OC(=O)c1sccc1n2c(Cl)ccc2Cl	6W6	3-[2,5-bis(chloranyl)pyrrol-1-yl]thiophene-2-carboxylic acid
O[P](O)(=O)CO[C@H]1CNC[C@H]1n2cnc3C(=O)NC=Nc23	6W7	[(3~{s},4~{r})-4-(6-oxidanylidene-1~{h}-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3CNC[C@@H]3OC[P](O)(O)=O	6W8	[(3~{s},4~{r})-4-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid
O[P](O)(=O)CCCCN(CCn1cnc2C(=O)NC=Nc12)CC[P](O)(O)=O	6W9	2-[2-(6-oxidanylidene-1~{h}-purin-9-yl)ethyl-(4-phosphonobutyl)amino]ethylphosphonic acid
O[P](O)(=O)CCCN(CCC[P](O)(O)=O)Cc1c[nH]c2C(=O)NC=Nc12	6WA	3-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl-(3-phosphonopropyl)amino]propylphosphonic acid
OC[C@@H](O)CN(CCn1cnc2C(=O)NC=Nc12)CC[P](O)(O)=O	6WB	2-[[(2~{s})-2,3-bis(oxidanyl)propyl]-[2-(6-oxidanylidene-1~{h}-purin-9-yl)ethyl]amino]ethylphosphonic acid
O[P](O)(=O)COCC(COC[P](O)(O)=O)Cn1cnc2C(=O)NC=Nc12	6WC	[2-[(6-oxidanylidene-1~{h}-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
C[C@]1(C[C@H](SC(=N1)N)c2cncnc2)c3ccc(F)cc3F	6WD	(4~{s},6~{s})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine
Cc1onc(C)c1[C@@H]2C[C@](C)(N=C(N)S2)c3ccc(F)cc3F	6WE	(4~{s},6~{s})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
C1CCN(CC1)C2=[S-][Fe]3Oc4ccc5ccccc5c4C=[N+]3N2	6WF	14-piperidin-1-yl-11-oxa-13$l^{3}-thia-15,16$l^{4}-diaza-12$l^{3}-ferratetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),2(7),3,5,8,13,16-heptaene
O=CN1CCCC[C@@H]1c2ccccc2	6WG	(2~{r})-2-phenylpiperidine-1-carbaldehyde
COc1cc(ccc1CN)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@H]3CCCC[C@@H]3c4ccccc4)n5cc(nn5)C6CC6	6WH	(2~{s},4~{s})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{n}-[(1~{s},2~{r})-2-phenylcyclohexyl]pyrrolidine-2-carboxamide
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H](O)C(O)=O)[C@@H](O)[C@H]3O	6WI	3-(guanosine-5'-diphospho)-d-glycerate
Cc1sc(CN2C(=O)N(CC3CC3)c4ccc(cc4C2=O)[S](=O)(=O)NC5(C)CC5)cn1	6WJ	1-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione
N[C@@H](CSSC[C@@H](O)[C@H](O)CS)C(O)=O	6WK	(2~{r})-2-azanyl-3-[[(2~{s},3~{s})-2,3-bis(oxidanyl)-4-sulfanyl-butyl]disulfanyl]propanoic acid
Cn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F	6WL	4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](Cc5ccccc5)[C@@H]2O	6WM	(8~{r},9~{s},13~{s},14~{s},16~{r},17~{s})-13-methyl-16-(phenylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(=C/c5ccccc5)\C2=O	6WN	(8~{r},9~{s},13~{s},14~{s},16~{e})-13-methyl-3-oxidanyl-16-(phenylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[ a]phenanthren-17-one
O=[W+4]	6WO	oxo-tungsten(vi)
Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4cccc5ccccc45)c6ccc(O)cc6	6WP	naphthalen-1-yl (1~{s},2~{r},4~{s})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Oc1ccc(cc1)C(c2ccc(O)cc2)=C3CCc4cc(Br)ccc34	6WQ	4-[(5-bromanyl-2,3-dihydroinden-1-ylidene)-(4-hydroxyphenyl)methyl]phenol
O[C@H]1CC[C@@H]2CC(=CC[C@H]12)c3ccc(O)cc3Cl	6WR	(1~{s},3~{a}~{r},7~{a}~{s})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{h}-inden-1-ol
Clc1ccc(cc1)C(=C(Cl)Cl)c2ccc(Cl)cc2	6WS	1-[2,2-bis(chloranyl)-1-(4-chlorophenyl)ethenyl]-4-chloranyl-benzene
Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl	6WT	1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)ethyl]benzene
C[C@]12CC=C(C[C@H]1CC[C@@H]2O)c3cc(F)c(O)cc3F	6WU	(1~{s},3~{a}~{r},7~{a}~{s})-5-[2,5-bis(fluoranyl)-4-oxidanyl-phenyl]-7~{a}-methyl-1,2,3,3~{a},4,7-hexahydroinden-1-ol
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2Nc5ccccc5	6WV	(8~{r},9~{s},13~{s},14~{s},17~{s})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CN([C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)c5ccccc5	6WW	(8~{r},9~{s},13~{s},14~{s},17~{s})-13-methyl-17-[methyl(phenyl)amino]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CCCN1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F	6WX	1-[[4-fluoranyl-3-(3-oxidanylidene-4-propyl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione
CCN1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F	6WY	1-[[3-(4-ethyl-3-oxidanylidene-piperazin-1-yl)carbonyl-4-fluoranyl-phenyl]methyl]quinazoline-2,4-dione
C[C@@H]1CN(CCN1CC(F)(F)F)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F	6WZ	1-[[4-fluoranyl-3-[(3r)-3-methyl-4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
CCn1c(cc2sccc12)C(=O)Nc3cccc(COC)c3COc4ccc(OC[C@@H]5CCNC5)cc4	6X0	4-ethyl-~{n}-[3-(methoxymethyl)-2-[[4-[[(3~{r})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
OC(=O)c1ccccc1NC(=O)Nc2cc(Cl)cc(Cl)c2	6X1	2-{[(3,5-dichlorophenyl)carbamoyl]amino}benzoic acid
CCCN1CCN(C[C@H]1C)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F	6X2	1-[[4-fluoranyl-3-[(3r)-3-methyl-4-propyl-piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
CN1CCC(CC1)Oc2ccc(OCc3ccc(NC(=O)c4cc5sccc5n4C)cc3)cc2	6X3	4-methyl-n-[4-[[4-[(1-methyl-4-piperidyl)oxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
C[C@@H](O)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](C)C(N)=O)C(O)=O	6X4	[6-[[(2~{r})-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-6-oxidanylidene-5-[[(4~{r})-5-oxidanyl-5-oxidanylidene-4-[[(2~{s})-2-[[(2~{r})-2-oxidanylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]azanium
CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc4ccc(OC[C@@H]5CCNC5)cc4	6X5	~{n}-[3-(ethoxymethyl)-2-[[4-[[(3~{r})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide
COc1cccc(C(O)=O)c1OC	6X6	2,3-dimethoxybenzoic acid
Cc1cc(O)cc(O)c1C(O)=O	6X7	2,4-dihydroxy-6-methyl benzoic acid
Oc1ccccc1I	6X8	2-iodanylphenol
CCC1=C(C)Nc2n(nc(C)c2C#N)C1=O	6X9	6-ethyl-2,5-dimethyl-7-oxidanylidene-4~{h}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
NCCCCCC(=O)NO	6XA	6-amino-n-hydroxyhexanamide
CC(=O)N1CCc2[nH]nc(Nc3ccccc3)c2C1	6XB	1-(3-phenylazanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
CC1=Cc2ccnc(NC3CCNCC3)c2NC1=O	6XC	3-methyl-8-[(piperidin-4-yl)amino]-1,2-dihydro-1,7-naphthyridin-2-one
O=C(NCCCn1ccnc1)NC23CC4CC(CC(C4)C2)C3	6XD	1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea
Fc1ccc(cc1)c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2	6XE	6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
COc1ccc(cc1)c2noc(CN(C(C)C)C(=O)Cc3ccc(cc3)[N](=O)=O)n2	6XF	~{n}-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)-~{n}-propan-2-yl-ethanamide
CC(C)NC(=O)c1cccc(Nc2nn(CC3CC3)c4CCN(Cc24)C(C)=O)c1	6XG	3-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{h}-pyrazolo[4,3-c]pyridin-3-yl]amino]-~{n}-propan-2-yl-benzamide
Cn1cc(cn1)c2ccc(Nc3nn([C@H]4CCOC4)c5CCN(Cc35)C(C)=O)c(F)c2	6XH	1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{s})-oxolan-3-yl]-6,7-dihydro-4~{h}-pyrazolo[4,3-c]pyridin-5-yl]ethanone
OC(=O)c1sccc1n2cccc2	6XI	3-pyrrol-1-ylthiophene-2-carboxylic acid
CNC(=O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)CN2C(=O)[C@H](CCc3ccccc23)NC(=O)C[C@@H](N)Cc4ccc(Br)cc4	6XJ	(3~{s})-3-azanyl-4-(4-bromophenyl)-~{n}-[(3~{s})-1-[2-[[(2~{r})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-4,5-dihydro-3~{h}-1-benzazepin-3-yl]butanamide
CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[C@H]5C[C@@H]5CN	6XK	~{n}-[2-[(1~{s},2~{s})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
CN1C=C(C=C(Nc2ccncn2)C1=O)c3ccnc(N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)c3CO	6XL	6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxidanylidene-5-(pyrimidin-4-ylamino)pyridin-3-yl]pyridin-2-yl]phthalazin-1-one
C1CN(CCO1)CCN2c3cccc4Oc5cccc6N(CCN7CCOCC7)c8cccc2c8[C@@H](c34)c56	6XM	8,12-bis(2-morpholinoethyl)-8h-benzo[ij]xantheno[1,9,8-cdef][2,7]naphthyridin-12-iumhexafluorophosphate
C[C@H](NC(=O)CCc1nc2cccnc2n1Cc3ccc(OC(F)(F)F)cc3)c4ccc(Cl)cc4	6XN	~{n}-[(1~{s})-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyloxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(O)=O	6XO	(2~{s})-3-cyclohexyl-2-[[(2~{s})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid
C[C@H](C(=O)NN[C@H]1C(=O)Nc2c(C)ccc(Cl)c12)c3ccc(O)cc3	6XP	(2s)-n'-[(3r)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1h-indol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide
COc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(c1)N3CCC(CC3)c4oc5cc(ccc5c4)[C@@H](CC(O)=O)C6CC6	6XQ	(3~{s})-3-cyclopropyl-3-[2-[1-[2-[2,2-dimethylpropyl-(6-methylpyridin-2-yl)carbamoyl]-5-methoxy-phenyl]piperidin-4-yl]-1-benzofuran-6-yl]propanoic acid
OC(=O)[C@@H]1CSC(=N1)c2csc(n2)c3ccccc3O	6XR	(4~{r})-2-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CN1CCN(CC1)C(=O)[C@H](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cc(F)cc(N4CCCCC4=O)c3Cl	6XS	5-chloro-thiophene-2-carboxylic acid [(s)-2-[2-chloro-5-fluoro-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-amide
CC(=O)Nc1cc(Nc2cc(NC3CC3)n4nccc4n2)ccc1C	6XT	~{n}-[5-[[7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide
COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(O)=O)NC(=N[C@@]1(C)c3ccc(F)cc3)c4sccn4	6XU	(2s)-4,4-difluoro-1-[[(4s)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1h-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid
O=C(Nc1ccc(cc1)N=C2NCCN2)c3ccc(cc3)N=C4NCCN4	6XV	4-((4,5-dihydro-1h-imidazol-2-yl)amino)-n-(4-((4,5-dihydro-1h-imidazol-2-yl)amino)phenyl)benzamide dihydrochloride
CC1=Cc2c(NC1=O)c(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O)(=O)CC4)ncc2c5cncc(N)c5	6XW	5-(5-aminopyridin-3-yl)-8-(((3r,4r)-3-((1,1-dioxidotetrahydro-2h-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1h)-one
CO[C@H]1CNC[C@@H](OCC2CCC(F)(F)CC2)[C@@H]1Nc3ncc(c4cncc(C)c4)c5C=C(C)C(=O)Nc35	6XX	8-(((3r,4r,5s)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1h)-one
CN(C)CCCN1c2ccccc2Sc3ccc(Br)cc13	6XY	bromopromazine
COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c(O)c(O)ccc34	6XZ	4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)chromen-2-one
CCCCC1=CC(=O)Oc2c(O)c(O)ccc12	6Y0	4-butyl-7,8-bis(oxidanyl)chromen-2-one
[SeH]c1ccccc1C(=O)NC23CC4CC(CC(C4)C2)C3	6Y1	~{n}-(1-adamantyl)-2-selanyl-benzamide
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)Oc3ccc(cc3)[N+]([O-])=O	6Y2	~{n}-[(2~{s},3~{r},4~{r},5~{r},6~{r})-2-[(2~{r},3~{s},4~{r},5~{r},6~{s})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide
Nc1ccc(NC(=O)c2ccccc2[SeH])cc1	6Y3	~{n}-(4-aminophenyl)-2-selanyl-benzamide
CC(C)[C@H]1N(Cc2cn(nc12)c3cccc(c3)[S](C)(=O)=O)c4ncc(CO)c(n4)C(F)(F)F	6Y4	[2-[(6~{r})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol
OC(=O)C(=O)CCCF	6Y5	5-fluoranyl-2-oxidanylidene-pentanoic acid
COCc1cn(nn1)[C@H]2C=C(O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(=O)C(C)C)C(O)=O	6Y6	2,6-anhydro-3,4,5-trideoxy-4-[4-(methoxymethyl)-1h-1,2,3-triazol-1-yl]-5-[(2-methylpropanoyl)amino]-d-glycero-d-galacto-non-2-enonic acid
CCn1cc(cn1)n2c(C3CC3)c(Sc4cccc(C(O)=O)c4F)c5ccc(Cl)c(F)c25	6Y7	3-[6-chloranyl-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoranyl-indol-3-yl]sulfanyl-2-fluoranyl-benzoic acid
COc1ncc(F)c(n1)N2Cc3cn(nc3[C@H]2C(C)C)c4cccc(c4)[S](C)(=O)=O	6Y8	(6~{r})-5-(5-fluoranyl-2-methoxy-pyrimidin-4-yl)-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole
CN1CCC[C@]1(C)C(O)=O	6Y9	(2~{r})-1,2-dimethylpyrrolidine-2-carboxylic acid
C[S](=O)(=O)CCCn1c(CN2C(=O)N(CC(F)(F)F)c3ccncc23)cc4cc(Cl)ccc14	6YA	3-[[5-chloranyl-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-[2,2,2-tris(fluoranyl)ethyl]imidazo[4,5-c]pyridin-2-one
N[C@@H](CCN(CCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O	6YB	(2~{s})-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-carbamimidamidoethyl)amino]-2-azanyl-butanoic acid
COCCN(C[C@H]1CCCN(CC#C)C1)C(=O)c2ccc3ccccc3c2	6YC	~{n}-(2-methoxyethyl)-~{n}-[[(3~{s})-1-prop-2-ynylpiperidin-3-yl]methyl]naphthalene-2-carboxamide
Cn1cc(cn1)c2cccc(n2)C(=O)Nc3cn(C)nc3C(N)=O	6YD	~{n}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
Cn1cc(NC(=O)c2cnn3ccc(nc23)N4CCNCC4)c(n1)C(N)=O	6YE	~{n}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-5-piperazin-1-yl-pyrazolo[1,5-a]pyrimidine-3-carboxamide
COc1cc(N[S](=O)(=O)C(F)(F)F)cc(OC)c1Oc2ccc(C#N)c(Cl)c2	6YF	n-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl]-1,1,1-tris(fluoranyl)methanesulfonamide
COc1ncc(CN2CCC[C@@H](C2)c3nc(O)cc(n3)c4sccc4)cn1	6YG	(6p)-2-{(3s)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}-6-(thiophen-2-yl)pyrimidin-4-ol
N[S](=O)(=O)c1ccc(cc1)C(=O)Cn2cnc3ccccc23	6YH	4-[2-(benzimidazol-1-yl)ethanoyl]benzenesulfonamide
COc1ccc(cc1)C2(CCCC2)C(=O)N3C[S](=O)(=O)C[C@@H]3C(=O)Nc4cccc5[nH]ncc45	6YI	(4s)-n-(3h-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-1,1-bis(oxidanylidene)-1,3-thiazolidine-4-carboxamide
C[C@@H](C[C@@H](N)Cc1ccc(N)cc1)C(O)=O	6YJ	(2~{s},4~{r})-5-(4-aminophenyl)-4-azanyl-2-methyl-pentanoic acid
CC[C@H](C)[C@H](NC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c2scc(n2)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc3ccc(N)cc3)C(C)C	6YK	(2~{s},4~{r})-4-[[2-[(1~{r},3~{r})-1-acetyloxy-3-[[(2~{s},3~{s})-2-[[(2~{r})-1,2-dimethylpyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]-methyl-amino]-4-methyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]-5-(4-aminophenyl)-2-methyl-pentanoic acid
C[C@@H](Oc1cc(cnc1N)c2cn(C)nc2C)c3cc(F)ccc3C(=O)N(C)C	6YL	2-[(1~{r})-1-[2-azanyl-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]oxyethyl]-4-fluoranyl-~{n},~{n}-dimethyl-benzamide
N[C@H]1CCCN(C1)c2ccncc2Nc3ncc4ccc(nn34)c5c(F)cccc5F	6YN	~{n}-[4-[(3~{s})-3-azanylpiperidin-1-yl]pyridin-3-yl]-2-[2,6-bis(fluoranyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CCCCc1ccc(cc1)[S](N)(=O)=O	6YP	4-butylbenzenesulfonamide
N[S](=O)(=O)c1ccc(cc1Cl)C(=O)Cn2cnc3ccccc23	6YQ	4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide
CO[C@H]1[C@H](O)[C@H](O)[C@H](C)O[C@@H]1[Se]C	6YR	methyl 1-seleno-2-o-methyl-beta-l-fucopyranoside
N[C@]1([C@H](CSc2ccc(F)c(F)c2)[C@@H](O)[C@H]3[C@@H]([C@@H]13)C(O)=O)C(O)=O	6YS	(1~{s},2~{r},3~{s},4~{s},5~{r},6~{r})-2-azanyl-3-[[3,4-bis(fluoranyl)phenyl]sulfanylmethyl]-4-oxidanyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
OC(=O)[C@H](CSCc1ccccn1)NC(=O)c2ncccc2O	6YT	n-(3-hydroxypicolinoyl)-s-(pyridin-2-ylmethyl)-l-cysteine
CC(=C/C=NCCCCNC[CH]=[C]=[CH2])\N1c2cc(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6	6YU	fad-mdl72527 adduct
OB(O)c1ccccc1\C=C\C(O)=O	6YV	(~{e})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid
O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O	6YW	[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl] phosphono hydrogen phosphate
O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O	6YX	[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl] phosphono hydrogen phosphate
O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O	6YY	bis[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)C[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	6YZ	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]methyl]phosphinic acid
C[C@@]1(NC(=N)OCC1(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F	6Z0	n-[3-[(4r)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1,3-oxazinan-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
Cc1onc(c1)C(=O)Nc2ccc(O)c(c2)c3cc(ccn3)C(O)=O	6Z1	2-[5-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid
C[C@H](N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc12)c4ccc(F)cc4	6Z2	7-[(1~{s})-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(CC4)C#N)C(C)(C)C)cc2	6Z3	(2~{s},4~{r})-1-[(2~{s})-2-[(1-cyanocyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{n}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Nc1nc(O[C@H](c2ccc(Cl)cc2c3ccccc3)C(F)(F)F)cc(n1)N4CCC5(CC4)CN[C@@H](C5)C(O)=O	6Z4	(3~{s})-8-[2-azanyl-6-[(1~{r})-1-(4-chloranyl-2-phenyl-phenyl)-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CC1(C)C(=O)N([C@H]2C=Cc3c(O)cccc23)c4nc(Nc5ccccc5)ncc14	6Z5	5,5-dimethyl-7-[(1~{s})-4-oxidanyl-1~{h}-inden-1-yl]-2-phenylazanyl-pyrrolo[2,3-d]pyrimidin-6-one
COc1ccc(cc1)[C@@H]2C(=C(N)OC3=C2C(=O)C[C@H](C3)c4cccc5ccccc45)C#N	6Z6	2-amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-4h-chromene-3-carbonitrile
COc1cc(O)cc(Nc2ccc(cc2)C(=O)Nc3ccc4CC[NH2+]Cc4c3)c1	6Z7	7-({4-[(3-hydroxy-5-methoxyphenyl)amino]benzoyl}amino)-1,2,3,4-tetrahydroisoquinolinium
CN1C(=O)N(C)c2nc(N3CCC[C@@H](N)C3)n(Cc4ccccc4Br)c2C1=O	6Z8	8-[(3~{r})-3-azanylpiperidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethyl-purine-2,6-dione
N[S](=O)(=O)c1c(F)c(F)c(c(N[C@H]2CCCc3ccccc23)c1F)[S](=O)(=O)CCO	6Z9	3-[(1s)-1,2,3,4-tetrahydronapthalen-1-ylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
NC1=NC(=O)c2ncn([C@@H]3O[C@@H]4CO[P@@](O)(=S)O[C@H]4[C@H]3O)c2N1	6ZA	2-amino-9-[(2r,4ar,6r,7r,7as)-2,7-dihydroxy-2-sulfanylidenetetrahydro-2h,4h-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6h-purin-6-one
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO	6ZB	n-hydroxy-l-tryptophanamide
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1Oc2ccc(cc2)[N+]([O-])=O	6ZC	4-nitrophenyl 2-acetamido-2-deoxy-alpha-d-glucopyranoside
NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)C[S](=O)(=O)NCCNC(=O)CCl)[C@@H](O)[C@H]3O)c2N1	6ZD	5'-o-[(r)-[({2-[(chloroacetyl)amino]ethyl}sulfamoyl)methyl](hydroxy)phosphoryl]guanosine
CCCC1=C(C)c2cc3c(C)c(C)oc3cc2OC1=O	6ZE	2,3,5-trimethyl-6-propyl-7h-furo[3,2-g][1]benzopyran-7-one
CN(C)c1ccc(cn1)c2cc3nccnc3c(NC[C@H]4CCCNC4)n2	6ZF	7-[6-(dimethylamino)pyridin-3-yl]-~{n}-[[(3~{s})-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
Cc1ccc(cc1)c2cc3nccnc3c(NCCCCN)n2	6ZG	~{n}'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine
NC(=[NH2+])NC/C=C/[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	6ZH	[[[(~{e})-3-[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]amino]-azanyl-methylidene]azanium
Fc1ccc(NC(=O)C2(COC2)c3ccc(cc3)c4ccc(nc4)C5CC5)cc1	6ZI	3-[4-(6-cyclopropylpyridin-3-yl)phenyl]-n-(4-fluorophenyl)oxetane-3-carboxamide
OC12CC(=O)O[Fe]34(OC(=O)C1)(OC(=O)CC(O)(CC(=O)O3)C(=O)O4)OC2=O	6ZJ	iron(iii) dicitrate
NC(=O)c1ccc(cc1)c2ccc(cc2)c3cc(NCc4cccnc4)n5ncc(Br)c5n3	6ZK	4-[4-[3-bromanyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
CCCCCCCCC(CCCCCCCC)(CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O	6ZL	2-{[(4-o-alpha-d-glucopyranosyl-beta-d-glucopyranosyl)oxy]methyl}-2-octyldecyl 4-o-alpha-d-glucopyranosyl-beta-d-glucopyranoside
CC(=O)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1	6ZM	1-{2-[(2,3-dihydro-1h-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5h)-yl}ethan-1-one
O=C1Nc2ccc(cc2O1)C(=O)CCN3CCc4nc(NC5Cc6ccccc6C5)ncc4C3	6ZN	6-(3-{2-[(2,3-dihydro-1h-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5h)-yl}propanoyl)-1,3-benzoxazol-2(3h)-one
Clc1cc(Cl)cc(COC(=O)N2CCN(CC2)CCC(=O)c3ccc4NC(=O)Oc4c3)c1	6ZO	(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
O=C1N(C=C(C=C1c2ccccc2C#N)c3ccccn3)c4ccccc4	6ZP	2-(6'-oxo-1'-phenyl[1',6'-dihydro[2,3'-bipyridine]]-5'-yl)benzonitrile
CCN(CC)Cc1cccc(CCC2=Nc3ccc(F)cc3C(=O)N2c4ccccc4Cl)n1	6ZQ	3-(2-chlorophenyl)-2-(2-{6-[(diethylamino)methyl]pyridin-2-yl}ethyl)-6-fluoroquinazolin-4(3h)-one
COc1ccc(cc1O)[C@H]2[C@@H](C)C(=O)N2c3cc(OC)c(OC)c(OC)c3	6ZR	(3r,4r)-4-(4-methoxy-3-oxidanyl-phenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CC[C@](C)(N)C(O)=O	6ZS	l-isovaline
COc1ccccc1n2nc3C(=O)N([C@@H](c4ccc(Cl)cc4C)c3c2C(C)C)c5cc(Cl)ccc5OCCN(C)C	6ZT	(4~{s})-5-[5-chloranyl-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloranyl-2-methyl-phenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4~{h}-pyrrolo[3,4-c]pyrazol-6-one
CC1=C(Cc2ccccc2)C(=O)Oc3cc(O[S](C)(=O)=O)ccc13	6ZU	3-benzyl-4-methyl-2-oxo-2h-1-benzopyran-7-yl methanesulfonate
CCN1CCN(CC1)Cc2ccc(Nc3ncc(F)c(n3)c4cc(F)c5nc(C)n(C(C)C)c5c4)nc2	6ZV	n-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1h-benzimidazol-6-yl]py rimidin-2-amine
CCN(CC)c1ccc2C(=CC(=O)Oc2c1)C	6ZW	7-(diethylamino)-4-methyl-2h-1-benzopyran-2-one
CC(=C/C(O)=O)\c1ccc(Cl)cc1	6ZX	(e)-3-(4-chlorophenyl)but-2-enoic acid
Cc1oc2cc3OC(=O)C(=C(C)c3cc2c1C)CCC(=O)N4CCCCC4	6ZY	2,3,5-trimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]-7h-furo[3,2-g][1]benzopyran-7-one
CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N4CCNCC4)nc2n1C5CCCC5	6ZZ	7-cyclopentyl-n,n-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7h-pyrrolo[2,3-d]pyrimidine-6-carboxamide
OC(=O)[C@H]1CN(C1)C(=O)[C@H](Cc2ccccc2)NC(=O)c3[nH]c4ccc(Cl)cc4c3	700	[5-chloro-1h-indol-2-carbonyl-phenylalaninyl]-azetidine-3-carboxylic acid
C[C@H](N1CC[C@H](N[S](=O)(=O)/C=C(C)/c2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3	701	(2r)-2-(5-chloro-2-thienyl)-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}propene-1-sulfonamide
O[P](O)(=O)[C@@H](CCCc1cccc(Oc2ccccc2Cc3ccccc3)c1)[S](O)(=O)=O	702	(1r)-4-[3-(2-benzylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid
[O-][N+](=O)c1cccc(c1)c2sc3cc4n(C(=S)N(CCCN5CCOCC5)C4=O)c3c2	703	5-(3-morpholin-4-yl-propyl)-2-(3-nitro-phenyl)-4-thioxo-4,5-dihydro-1-thia-3b,5-diaza-cyclopenta[a]pentalen-6-one
C[C@H](Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)N(C)C	704	n~2~-[2-(5-chloro-1h-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-n,n-dimethyl-l-alaninamide
CCCNc1ncnc2n(cnc12)[C@@H]3O[C@H](/C=C/CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@@H](O)[C@H]3O	705	n-[(e)-3-[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-propylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc12	706	n-(3,3-dimethyl-2,3-dihydro-1h-indol-6-yl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide
COc1ccc(cc1Br)C(=O)NCCC(O)=O	707	n-(3-bromo-4-methoxybenzoyl)-beta-alanine
CC(C)c1onc(C[SH](O)c2c(Cl)cccc2Cl)c1COc3ccc(/C=C/c4cccc(c4)C(O)=O)c(Cl)c3	708	3-[(e)-2-(2-chloro-4-{[3-{[(r)-(2,6-dichlorophenyl)(hydroxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
Cc1c(O)cccc1C(=O)Nc2cccc3ccc(cc23)C(N)=N	709	n-(7-carbamimidoyl-naphthalen-1-yl)-3-hydroxy-2-methyl-benzamide
C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c5ccc1c(C)c5)c2)C6(CC6)c7[nH]nnn7	70A	(2r,15r)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1h-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
COc1cccc(c1)C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cccc(OC)c4)[C@H]3O)[C@@H]2O	70B	bis-(3-deoxy-3-(3-methoxy-benzamido)-b-d-galactopyranosyl)-sulfide
C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c5ccc1c(C)c5)c2)C6(CCCCC6)C(O)=O	70C	1-[(2r,15r)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid
C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c5ccc1c(C)c5)c2)C6(CCC6)C(O)=O	70D	1-[(2r,15r)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclobutane-1-carboxylic acid
CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	70E	6-o-[(2r,3r)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-l-idopyranose
Cc1cccc2CCC[C@H](CCC(O)=O)c12	70G	3-[(1r)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
Cc1cccc2cccc(\C=C\CC(O)=O)c12	70H	(3e)-4-(8-methylnaphthalen-1-yl)but-3-enoic acid
FC1CN(CCCC(=O)N2CCN(CC2)c3ncc4ncnc(Nc5cc(Cl)c(Oc6ccn7ncnc7c6)c(Cl)c5)c4n3)C1	70I	1-[4-[4-[[3,5-bis(chloranyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]amino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]-4-(3-fluoranylazetidin-1-yl)butan-1-one
CN1C(=O)N(Cc2ccccc2)c3ccc(cc3C1=O)[S](O)(O)NC4(C)CC4	70J	3-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-1-(phenylmethyl)quinazoline-2,4-dione
CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCCC3)c4ccc(cc4)N5CCOCC5	70K	6-hydroxy-3-(piperidine-1-carbonyl)-1h-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide
CCNC(=O)C1(CCC1)c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2	70L	1-[2-amino-4-(1,3-dihydro-isoindole-2-carbonyl)-quinazolin-6-yl]-cyclobutanecarboxylic acid ethylamide
Oc1cc2[nH]cc(CCCCN3CCN(CC3)c4ccc(cc4)C#N)c2cc1C#N	70M	3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{h}-indole-5-carbonitrile
CN1CCN(CC1)[S](=O)(=O)c2cc(F)c(F)cc2c3ccc4nc(N)nc(C(=O)N5Cc6ccccc6C5)c4c3	70N	[2-azanyl-6-[4,5-bis(fluoranyl)-2-(4-methylpiperazin-1-yl)sulfonyl-phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CN1CCC(CC1)c2ccc(cc2)N(C)C(=O)c3cc4c(CCC(C)(C)C)[nH]nc4cc3O	70O	3-(3,3-dimethylbutyl)-~{n}-methyl-~{n}-[4-(1-methylpiperidin-4-yl)phenyl]-6-oxidanyl-2~{h}-indazole-5-carboxamide
CC(C)[C@H]1COC(=O)N1c2ccnc(N[C@@H](C)c3ccccc3)n2	70P	(4s)-3-(2-{[(1s)-1-phenylethyl]amino}pyrimidin-4-yl)-4-(propan-2-yl)-1,3-oxazolidin-2-one
CN(C)[S](=O)(=O)c1cccc(NC(=O)C2=NN(Cc3ccccc3)C(=O)c4ccccc24)c1	70Q	3-benzyl-n-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc4ncnc(O[C@H](Cc5ccccc5OCc6ccnn6CC(F)(F)F)C(O)=O)c34)c7oc(F)cc7)CC1	70R	(2~{r})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]methoxy]phenyl]propanoic acid
Nc1ccc2n[nH]cc2c1	70S	2h-indazol-5-amine
Cc1[nH]c2ccc(cc2c1)[N+]([O-])=O	70T	2-methyl-5-nitro-1h-indole
COC(=O)CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=S)NC1=O	70U	5-(o-methylaceto)-2-thio-2-deoxy-uridine-5'-monophosphate
CC1C(=O)CCCC1=O	70V	2-methylcyclohexane-1,3-dione
CC(C)(C)OC(=O)N1CCC(N)CC1	70W	tert-butyl 4-aminopiperidine-1-carboxylate
CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)NCc3ccccc3)C(=N)N1	70X	n-benzyl-3-{[(2z,4s)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2h)-yl]methyl}benzamide
CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)N3C[C@H](CC3=O)c4ccccc4)C(=N)N1	70Y	(2z,6s)-2-imino-6-methyl-3-{3-[(4r)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1h)-one
CCCCN(C)C(=O)c1[nH]nc2cc(O)c(cc12)C(=O)N(C)c3ccc(cc3)N4CCOCC4	70Z	~{n}3-butyl-~{n}3,~{n}5-dimethyl-~{n}5-(4-morpholin-4-ylphenyl)-6-oxidanyl-2~{h}-indazole-3,5-dicarboxamide
OCc1n[nH]nc1c2ccc3c([nH]nc3c4[nH]c5ccc(CN6CCCCC6)cc5c4)c2	710	(5-{3-[5-(piperidin-1-ylmethyl)-1h-indol-2-yl]-1h-indazol-6-yl}-2h-1,2,3-triazol-4-yl)methanol
CC(=N)N1CCC(CC1)Oc2ccc3[nH]c(C)[n+](Cc4ccc5ccc(cc5c4)C(N)=N)c3c2	711	7-[[6-[[1-(1-iminoethyl)piperidin-4-yl]oxy]-2-methyl-benzimidazol-1-yl]methyl]naphthalene-2-carboximidamid
C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)(N)Cc2ccccc2)cc(c1)N(C)[S](C)(=O)=O)c3ccc(F)cc3	712	3-({[(1r)-1-(4-fluorophenyl)ethyl]amino}carbonyl)-5-[methyl(methylsulfonyl)amino]benzyl alpha-methyl-d-phenylalaninate
Cc1cc(C)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1	713	n-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1h-pyrazol-1-yl)methyl]benzamide
CCCCCCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1	714	1-(2,2-diphosphonoethyl)-3-(octyloxy)pyridinium
N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F	715	(2r)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-a mine
CC(C)[C@H](NC(=O)C(=O)c1cccc(Cl)c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c2sccn2	716	2-[2-(3-chloro-phenyl)-2-hydroxy-acetylamino]-n-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-3-methyl-butyramide
OCc1cn2ccsc2n1	717	imidazo[2,1-b][1,3]thiazol-6-ylmethanol
Oc1ccc2C(=O)CCCc2c1	718	6-hydroxy-3,4-dihydronaphthalen-1(2h)-one
OCCNc1ncnc2n(cnc12)[C@@H]3O[C@H](\C=C\CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@@H](O)[C@H]3O	719	n-[(e)-3-[(2r,3s,4r,5r)-3,4-dihydroxy-5-[6-(2-hydroxyethylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
Oc1cccnc1	71A	pyridin-3-ol
COc1ccc(N)cc1F	71B	3-fluoro-4-methoxyaniline
OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]4CCCc5ccccc45	71C	5-{[(3-phenoxyphenyl)methyl][(1s)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid
COCCn1c(C[C@H](C#N)C(=O)NC(C)C)c(c2ccc(Cl)cc2)c3c(N)ncnc13	71D	(2r)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7h-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-n-(propan-2-yl)propanami de
CC(C)[C@@H](O)C(=O)N[C@H]1Cc2ccc3O[C@H]4Nc5ccc(F)cc5[C@@]4(c6oc(nc6c7occ(CO)n7)[C@@H](NC1=O)C(C)(C)C)c3c2	71E	dz 2384
COc1ccccc1C(O)=O	71F	2-methoxybenzoic acid
Nc1cccc(c1)C#N	71G	3-aminobenzonitrile
CCN(CC)CCN(CC12CC(C1)(C2)c3ccc(cc3)C(F)(F)F)C(=O)CN4C(=NC(=O)C5=C4C=CC5)SCc6ccc(F)cc6	71H	~{n}-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxidanylidene-5~{h}-cyclopenta[d]pyrimidin-1-yl]-~{n}-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethanamide
CCCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1	71I	(3~{a}~{r},5~{r},6~{s},7~{r},7~{a}~{r})-2-(butylamino)-5-(hydroxymethyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{h}-pyrano[3,2-d] [1,3]thiazole-6,7-diol
O[C@@H]1CC[C@@H](O)CC1	71J	trans-cyclohexane-1,4-diol
Cc1c(N)cccc1N	71K	2-methylbenzene-1,3-diamine
Cc1cc(C)nc(N)c1	71L	4,6-dimethylpyridin-2-amine
Cc1cccc(N)n1	71M	6-methylpyridin-2-amine
Nc1ccc2[nH]c(nc2c1)C(F)(F)F	71N	2-(trifluoromethyl)-1h-benzimidazol-5-amine
Oc1ncccn1	71O	pyrimidin-2-ol
COc1cc2CC[C@@H](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC	71P	~{n}-[(7~{r})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5~{h}-benzo[a]heptalen-7-yl]ethanamide
FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c3occc3)c1	71Q	n-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N	71R	dihydrostreptomycin
Cc1cc(N)nc(CCc2cncc(c2)[C@@H](CN)Cc3cc(C)cc(N)n3)c1	71S	6-[(2s)-3-amino-2-{5-[2-(6-amino-4-methylpyridin-2-yl)ethyl]pyridin-3-yl}propyl]-4-methylpyridin-2-amine
COc1ccc(cc1)N2CCN(CC2)C(=O)c3sc4c(C[S](=O)(=O)c5ccccc45)c3	71T	2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5lambda~6~-thieno[3,2-c][1]benzothiopyran-5,5(4h)-dione
NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)CC3CCCCC3	71U	(2~{s})-~{n}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{r})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide
Nc1nc(S)c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1	71V	[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-sulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](O)[C@@H]3C1)C(=C)c4ccccc4	71W	(1s,3ar,6ar)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
CCc1c([nH]c(C)c1C(C)=O)C(=O)N[C@H]2[C@H](O)CCc3ccc(Cl)cc23	71X	~{n}-[(1~{r},2~{r})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{h}-pyrrole-2-carboxamide
CCc1c([nH]c(C)c1C(C)=O)C(=O)N[C@@H]2[C@@H](O)CCc3ccc(Cl)cc23	71Y	~{n}-[(1~{s},2~{s})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{h}-pyrrole-2-carboxamide
CCCn1cnc(C[C@H](CCCN)C(O)=O)c1	720	(2s)-5-amino-2-[(1-propyl-1h-imidazol-4-yl)methyl]pentanoic acid
CCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1	721	3-butoxy-1-(2,2-diphosphonoethyl)pyridinium
CCCCCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1	722	1-(2,2-diphosphonoethyl)-3-(heptyloxy)pyridinium
OC(=O)CC1=C(c2ccccc2)c3cc(Cl)ccc3NC1=O	723	(6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)acetic acid
COc1ccc2NN(C[C@@]3(C)NC(=O)NC3=O)C(=O)c2c1	724	(5r)-5-[(5-methoxy-3-oxo-1,3-dihydro-2h-indazol-2-yl)methyl]-5-methylimidazolidine-2,4-dione
CNc1[nH]c2c(CC[C@H]3O[C@@H](OC)[C@H](OC)[C@@H]3OC)c4N=C(N)NC(=O)c4cc2n1	725	6-amino-2-(methylamino)-4-(2-((2r,3r,4r,5r)-3,4,5-trimethoxytetrahydrofuran-2-yl)ethyl)-1h-imidazo[4,5-g]quinazolin-8(7h)-one
CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[C@H]4O[C@H](OC)[C@H](OC)[C@@H](OC)[C@@H]4OC)c2n1)N	726	6-azanyl-2-(methylamino)-4-[2-[(2~{r},3~{r},4~{s},5~{r},6~{s})-3,4,5,6-tetramethoxyoxan-2-yl]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
COc1ccc2NN(C[C@]3(NC(=O)NC3=O)c4ccccc4)C(=O)c2c1	727	(5r)-5-[(5-methoxy-3-oxo-1,3-dihydro-2h-indazol-2-yl)methyl]-5-phenylimidazolidine-2,4-dione
Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c3ccccc3Br)cc1	728	1-(4-aminobenzyl)-3-{2-[(2r)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl}urea
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3[nH]nc(c3)c4ccc(NC(=O)Nc5cc(on5)C(C)(C)C)c(C)c4	729	n-[3-(4-{[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]amino}-3-methylphenyl)-1h-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CNC1CS2|[Ru]|34(|NCS)(|S(CC2)CCS|3C1)|n5cc(F)cc6c5c7n4c8ccc(OC)cc8c7c9C(=O)NC(=O)c69	72B	[(amino-kappan)methanethiolato](3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6h,12h)-dionato-kappa~2~n,n')(n-methyl-1,4,7-trithiecan-9-amine-kappa~3~s~1~,s~4~,s~7~)ruthenium
CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[C@H]4O[C@@H](OC)[C@@H]5OC(C)(C)O[C@H]45)c2n1)N	72C	4-[2-[(3~{a}~{r},4~{r},6~{r},6~{a}~{r})-4-methoxy-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-6-azanyl-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
N[S](=O)(=O)c1ccc(cc1)c2ccccc2	72D	4-(phenyl)-benzenesulfonamide
Cc1ccccc1c2ccc(cc2)[S](N)(=O)=O	72E	4-(2-methylphenyl)-benzenesulfonamide
CNC(=O)[C@@H](Cc1n(CCOC)c2ncncc2c1C#Cc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)C#N	72F	n-[3-({6-[(2s)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7h-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
N[S](=O)(=O)c1ccc(cc1)c2cccc(C=O)c2	72G	4-(3-formylphenyl)-benzenesulfonamide
N[S](=O)(=O)c1ccc(cc1)c2cnc3ccccc3c2	72H	4-(3-quinolinyl)-benzenesulfonamide
I[Hg--](I)(I)I	72I	tetraiodomercurate(2-)
Nc1ncnc2n(cc(/C=C/CCCNC(=O)CCCCCCCCCO)c12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3	72J	7-(n-(10-hydroxydecanoyl)-aminopentenyl)-7-deaza-2'-datp
Cc1nn(c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c4cccc(c5cnc6ccccc6c5)c14	72K	4-(3-methyl-4-quinolin-3-yl-indazol-1-yl)-2-[(4-oxidanylcyclohexyl)amino]benzamide
N[S](=O)(=O)c1ccc(Nc2nc3nc[nH]c3c(n2)c4cccc(c4)c5ccccc5)cc1	72L	4-[[6-(3-phenylphenyl)-7~{h}-purin-2-yl]amino]benzenesulfonamide
Cc1ccc(Cc2cc(O)c(O)c(c2)C(=O)NC\C=C\[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)cc1	72M	~{n}-[(~{e})-3-[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-[(4-methylphenyl)methyl]-2,3-bis(oxidanyl)benzamide
Cc1nnc(C2CC2)n1c3ccccc3	72N	3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole
Cc1nc(COc2cccc(Cl)c2)sc1c3[nH]ncc3	72O	2-[(3-chloranylphenoxy)methyl]-4-methyl-5-(1~{h}-pyrazol-5-yl)-1,3-thiazole
Cc1n(c2ccccc2)c3cc(Cl)ccc3c1Sc4cccc(c4)C(O)=O	72P	3-(6-chloranyl-2-methyl-1-phenyl-indol-3-yl)sulfanylbenzoic acid
C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3[C@@H](F)[C@@H](F)[C@@H](O)c13	72Q	3-{[(1s,2s,3r)-2,3-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1h-inden-4-yl]oxy}-5-fluorobenzonitrile
Fc1ccc2NC(=O)C(=O)c2c1	72R	5-fluoranyl-1~{h}-indole-2,3-dione
Cc1cccc2C(=O)C(=O)Nc12	72S	7-methyl-1~{h}-indole-2,3-dione
FC(F)(F)c1cccc2C(=O)C(=O)Nc12	72T	7-(trifluoromethyl)-1~{h}-indole-2,3-dione
COC(=O)c1cccc2C(=O)C(=O)Nc12	72U	methyl 2,3-bis(oxidanylidene)-1~{h}-indole-7-carboxylate
CN1C(=O)C(=O)c2ccccc12	72V	1-methylindole-2,3-dione
CCc1ncnc2n(cnc12)[C@@H]3O[C@H](/C=C/CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@@H](O)[C@H]3O	72W	~{n}-[(~{e})-3-[(2~{r},3~{s},4~{r},5~{r})-5-(6-ethylpurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-bis(oxidanyl)benzamide
CNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](O)(CCCCOC)c3cccc(Cl)c3	72X	(3r)-3-[(1s)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-n-{(1s)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide
Cc1cnc(Cn2ccc3c(Cl)nc(N)nc23)c(C)c1Cl	72Y	4-chloranyl-7-[(4-chloranyl-3,5-dimethyl-pyridin-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
NC(=N)NCC[C@H]1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3	730	(s)-3-(3-(4-(2-guanidinoethyl)piperidin-1-yl)-2-(naphthalene-2-sulfonamido)-3-oxopropyl)benzimidamide
Cc1sc(c(C)n1)c2[nH]nc(c2)C(=O)N3CCN(CC3)c4ccccc4	731	[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1~{h}-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CNC(=O)[C@@H](NC(=O)c1oc(cc1)c2ccc(Cl)cc2)C3CCCCC3	732	5-(4-chlorophenyl)-n-[(1s)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide
Cc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c3cc(F)cc(C(N)=O)c3n1	733	6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide
Oc1c(cc(Cl)c2cccnc12)[C@@H](Nc3ccccn3)c4occc4	734	5-chloro-7-[(r)-furan-2-yl(pyridin-2-ylamino)methyl]quinolin-8-ol
Cc1nc(sc1C(=O)NCc2ccc(OC(C)(C)C(O)=O)cc2)c3ccc(cc3)C(F)(F)F	735	2-methyl-2-(4-{[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)amino]methyl}phenoxy)propanoic acid
C[S](=O)(=O)N1CCC(CC1)[C@H]2c3ccc(Cl)cc3C(=Cc4cccnc24)N5CCNCC5	736	(11s)-8-chloro-11-[1-(methylsulfonyl)piperidin-4-yl]-6-piperazin-1-yl-11h-benzo[5,6]cyclohepta[1,2-b]pyridine
Cc1cccc(c1)C2=NC=C(NCc3cccc4cccnc34)C(=O)N2CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c5sccn5	737	n-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-2-{6-oxo-5-[(quinolin-8-ylmethyl)-amino]-2-m-tolyl-6h-pyrimidin-1-yl}-acetamide
Fc1ccccc1C(=O)Nc2sc3CCCCc3c2C#N	738	n-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide
CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[S](C)(=O)=O)C(O)=O)NC[C@@H](N)CS	739	2(s)-{2(s)-[2(r)-amino-3-mercapto]propylamino-3(s)-methyl}pentyloxy-3-phenylpropionylmethionine sulfone
COCCn1c(\C=C(/C#N)C(=O)NC(C)C)c(c2ccc(Cl)cc2)c3c(N)ncnc13	73A	(2e)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7h-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-n-(propan-2-yl)prop-2-enamide
C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c3cc(ccc3N1C(C)=O)c4ccc(cc4)C(O)=O	73B	4-[(2s,4r)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid
CCCCOC[C@H](N)C(O)=O	73C	(2~{s})-2-azanyl-3-butoxy-propanoic acid
CCN1C(=O)C(=O)c2ccccc12	73D	1-ethylindole-2,3-dione
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3ccccc3	73E	(1s)-1,5-anhydro-1-[3-(4-hydroxyphenyl)-1h-1,2,4-triazol-5-yl]-d-glucitol
O=C1N(CCc2ccccc2)c3ccccc3C1=O	73F	1-(2-phenylethyl)indole-2,3-dione
CCCCOC(=O)CN1C(=O)C(=O)c2ccccc12	73G	butyl 2-[2,3-bis(oxidanylidene)indol-1-yl]ethanoate
Fc1ccc2N(CCc3ccccc3)C(=O)C(=O)c2c1	73H	5-fluoranyl-1-(2-phenylethyl)indole-2,3-dione
Oc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5	73I	(1s,2r,4s,5s,6s)-n,5,6-tris(4-hydroxyphenyl)-n-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide
Fc1ccc2[nH]c(nc2c1)c3cccc4[C@H](NC(=O)c5ccnc6[nH]ccc56)c7ccccc7c34	73J	~{n}-[(9~{r})-4-(5-fluoranyl-1~{h}-benzimidazol-2-yl)-9~{h}-fluoren-9-yl]-1~{h}-pyrrolo[2,3-b]pyridine-4-carboxamide
C[S](=O)(=O)c1ccc(cc1)c2cnc(NCc3occc3)n4cnnc24	73K	n-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
Cn1cc(CN2C(=O)N(Cc3sc(C)nc3C)c4ccc(cc4C2=O)[S](O)(O)NC5(C)CC5)cn1	73L	1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
N[Pt@@](N)(O)Cl	73M	bis(azanyl)-chloranyl-oxidanyl-platinum
NC(=N)NCCC[C@H](NC(O)=O)C(O)=O	73N	(2~{s})-5-carbamimidamido-2-(carboxyamino)pentanoic acid
N[C@@H](CCc1ccc(O)cc1)C(O)=O	73O	(2~{s})-2-azanyl-4-(4-hydroxyphenyl)butanoic acid
NCCCC[C@H](NC(O)=O)C(O)=O	73P	(2~{s})-6-azanyl-2-(carboxyamino)hexanoic acid
Cn1nc(C)c2C(=O)c3cc(Cl)ccc3N(O)c12	73Q	6-chloro-9-hydroxy-1,3-dimethyl-1,9-dihydro-4h-pyrazolo[3,4-b]quinolin-4-one
CCC[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@H](Nc3ncnc4ccc(cc34)C(F)(F)F)C2=O)N(C)C(C)C	73R	(3s)-1-{(1s,2r,4r)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl}-3-{[6-(trifluoromethyl)quinazolin-4-yl]amino}pyrrolidin-2-one
Nc1ncc(Cl)c(n1)C(=O)N[C@@H]2c3ccccc3c4c2cccc4c5[nH]c6ccncc6n5	73S	2-azanyl-5-chloranyl-~{n}-[(9~{r})-4-(1~{h}-imidazo[4,5-c]pyridin-2-yl)-9~{h}-fluoren-9-yl]pyrimidine-4-carboxamide
CN1C(=O)N(C(=O)c2cccc(F)c12)c3cccc(c3C)c4c(F)cc(C(N)=O)c5[nH]c6C[C@H](CCc6c45)C(C)(C)O	73T	6-fluoro-5-(r)-(3-(s)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4h)-yl)-2-methylphenyl)-2-(s)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1h-carbazole-8-carboxamide
CNc1ccc(cc1)c2ccc(C)c(c2)N3CC(=O)N[S]3(=O)=O	73U	5-[4-methyl-4'-(methylamino)[1,1'-biphenyl]-3-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OCc3ccccc3	73V	benzyl n-({(2s,3s)-3-[(propylamino)carbonyl]oxiran-2-yl}carbonyl)-l-isoleucyl-l-prolinate
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(S)=S)[C@@H](O)[C@H]2O	73W	5'-o-[(dithiophosphono)]cytidine
Nc1ncc(N2CCN(CC2)c3ccc(Cl)c(Cl)c3)c(N)n1	73X	5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine
Brc1cnc2[nH]cnc2c1C(=O)N[C@@H]3c4ccccc4c5c3cccc5c6cnc7ccccc7c6	73Y	6-bromanyl-~{n}-[(9~{r})-4-quinolin-3-yl-9~{h}-fluoren-9-yl]-3~{h}-imidazo[4,5-b]pyridine-7-carboxamide
Cc1cn(c2CC(C)(C)CC(=O)c12)c3ccc(C(N)=O)c(NC4CCC(=O)CC4)c3	73Z	2-[(4-oxidanylidenecyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide
O=C(Cc1ccc(cc1)N2CCCCC2)Nc3n[nH]c4ccc(cc34)N5CCC[S]5(=O)=O	740	n-[5-(1,1-dioxidoisothiazolidin-2-yl)-1h-indazol-3-yl]-2-(4-piperidin-1-ylphenyl)acetamide
COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(cnc2cc1OCCCN(C)CCO)C#N	741	4-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-phenyl]amino]-7-[3-(2-hydroxyethyl-methyl-amino)propoxy]-6-methoxy-quinoline-3-carbonitrile
CCCCCCCCCCCC[P+](C)(C)CC([P](O)(O)=O)[P](O)(O)=O	742	(2,2-diphosphonoethyl)(dodecyl)dimethylphosphonium
CCCC(=N/OCc1ccc(cc1)c2ccc(F)cc2)/[C@@H]3C(=O)CC(C)(C)[C@H](C#N)C3=O	743	(1r,5r)-5-{(1z)-n-[(4'-fluorobiphenyl-4-yl)methoxy]butanimidoyl}-2,2-dimethyl-4,6-dioxocyclohexanecarbonitrile
Cc1ccc(Cl)cc1NC(=O)[C@@H]2CN(C3CCCCC3)C(=O)C2	744	(3s)-n-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
NC(=N)c1ccc2cc(ccc2c1)[C@@H]3C[C@H]3c4ccccc4	745	trans-6-(2-phenylcyclopropyl)-naphthalene-2-carboxamidine
CN1C=C(N=C(Nc2ccc(cc2)C(=O)N3CCOCC3)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C	746	4-tert-butyl-n-[2-methyl-3-(4-methyl-6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl)phenyl]benzamide
CN1C(=O)\C(=C\c2cc(F)c(O)c(F)c2)N=C1\C=N\O	747	(5z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-2-[(e)-(hydroxyimino)methyl]-3-methyl-3,5-dihydro-4h-imidazol-4-one
CN(C)CCN(Cc1ccc(cc1)C(=O)Nc2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)C(=O)c5cccnc5	748	n-[2-(dimethylamino)ethyl]-n-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide
CC(C)=CCCC(/C)=C/CC(C\C=C(/C)CCC=C(C)C)([P](O)(O)=O)[P](O)(O)=O	749	[(6e,11e)-2,6,12,16-tetramethylheptadeca-2,6,11,15-tetraene-9,9-diyl]bis(phosphonic acid)
CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]3CN(CCN3)C(=O)c4ccccc4	74A	n'-{(1s,2s)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2r)-4-(phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-n,n-dipropylbenzene-1,3-dicarboxamide
NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c3cc(CNCC(F)(F)F)c(F)cc3F	74B	(4ar,6r,8as)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl)amino]methyl}phenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
[CH3]	74C	methyl radical
COC1=CC(=NC(=O)[C@H]1CNC(=O)c2c(C)n([C@H](C)C3CCN(CC3)CC(C)(F)F)c4ccccc24)C	74D	1-[(1~{r})-1-[1-[2,2-bis(fluoranyl)propyl]piperidin-4-yl]ethyl]-~{n}-[(4-methoxy-6-methyl-2-oxidanylidene-3~{h}-pyridin-3-yl)methyl]-2-methyl-indole-3-carboxamide
Cc1cn(c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c4CC(C)(C)CC(=O)c14	74E	2-[(4-oxidanylcyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide
C[C@H](N1CCOCC1)c2nc(nn2C)c3cnc(N)c(n3)n4nnc5ccccc45	74F	3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{s})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine
C[n+]1ccc(C[C@@H]2Sc3ccccc3N2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)c6ccccc16	74G	4-{[(2s)-3-{2,16-dioxo-20-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2,3-dihydro-1,3-benzothiazol-2-yl]methyl}-1-methylquinolin-1-ium
Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5ccc(n5)C(N)=O	74H	1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-3-carboxamide
O/C=C(O)/C(O)=O	74I	(z)-2,3-bis(oxidanyl)prop-2-enoic acid
Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5cc(cn5)C(N)=O	74J	1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-4-carboxamide
Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5cnn(c5)C(N)=O	74K	4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-1-carboxamide
CN(C)[S](=O)(=O)n1cc(cn1)c2nc(cnc2N)c3nn(C)c(n3)C4(CC4)c5ccccc5	74L	4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-~{n},~{n}-dimethyl-pyrazole-1-sulfonamide
CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OC	74M	methyl n-({(2s,3s)-3-[(propylamino)carbonyl]oxiran-2-yl}carbonyl)-l-isoleucyl-l-prolinate
Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5ccc(cc5)C(N)=O	74N	4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]benzamide
Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5c[nH]nc5	74O	5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-3-(1~{h}-pyrazol-4-yl)pyrazin-2-amine
CC(=O)CC(=NCCCC[C@H](N)C(O)=O)C(O)=O	74P	(e)-n~6~-(1-carboxy-3-oxobutylidene)-l-lysine
Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5nnc6ccccc56	74Q	3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine
C[N@@+]1(CCc2ccccc2)[C@H]3CC[C@@H]1C[C@H](C3)n4cc(Cn5c6ccccc6c7ccccc57)nn4	74S	9-[[1-[8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]carbazole 
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5nc(NC6CCN(CC6)C7CCCC7)sc5c4	74T	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-4-[({2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-p henylbutan-2-yl}carbamate
C(Nc1nc(nc2ccccc12)c3ccccc3)c4occc4	74U	n-[(furan-2-yl)methyl]-2-phenylquinazolin-4-amine
CCN([C@H]1CCCNC1)C(=O)c2cnc(C)nc2NCc3occc3	74V	n-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-n-[(3s)-piperidin-3-yl]pyrimidine-5-carboxamide
CC1=CN([C@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)O2)C(=O)NC1=O	74W	1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2r,3s)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]thiourea
CC1=CN([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)O2)C(=O)NC1=O	74X	1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2r,3s)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxol an-2-yl]methyl]thiourea
Cc1ccc(C(=O)N2CCCCCC2)c(NCc3occc3)n1	74Y	(azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone
C1CCc2c(C1)sc3ncnc(NCc4occc4)c23	74Z	n-[(furan-2-yl)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
CC(C)C[C@H](NC(=O)c1oc2ccc(OCCN3CCOCC3)cc2c1)C(=O)N[C@H]4CCCN(CC4=O)C(=O)Cc5cccc(c5)c6ccccn6	750	5-(2-morpholin-4-ylethoxy)benzofuran-2-carboxylic acid ((s)-3-methyl-1-{(s)-3-oxo-1-[2-(3-pyridin-2-ylphenyl)acetyl]azepan-4-ylcarbamoyl}butyl)amide
COc1ccc(cc1)c2cccc(c2)[S](=O)(=O)N3CCN(CC3)c4nccnc4c5ccc(OC)cc5	751	2-{4-[(4'-methoxybiphenyl-3-yl)sulfonyl]piperazin-1-yl}-3-(4-methoxyphenyl)pyrazine
OC(=O)c1ccccc1c2[nH]c(SCC(=O)Nc3sc4ccccc4n3)nn2	752	2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-4~{h}-1,2,4-triazol-3-yl]benzoic acid
CNc1nc(CCc2ccccc2)nc3sc(C(O)=O)c(C)c13	753	5-methyl-4-(methylamino)-2-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid
CCCOc1cc2c(cc1\C(C)=C/C=C/C(C)=C/C(O)=O)C(C)(C)CCC2(C)C	754	(2e,4e,6z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic acid
CC(C)(C)C(=O)N[C@H]1CCC[C@H]1CNc2cc(Cl)ccc2C(O)=O	755	4-chloro-2-[({(1s,2s)-2-[(2,2-dimethylpropanoyl)amino]cyclopentyl}methyl)amino]benzoic acid
Cc1oc2ccc(cc2c1)C(=O)N3CCC[C@@H](C3)c4[nH]c5ccccc5n4	756	[(3s)-3-(1h-benzimidazol-2-yl)piperidin-1-yl](2-methyl-1-benzofuran-5-yl)methanone
CC(C)[C@H](NC(=O)C[C@@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)C(=O)Nc4cc(cc(c4)C(O)=O)C(O)=O	757	5-[[(2s)-2-[[(3r,4s)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1r)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid
CC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc2[nH]ccn2	758	2-chloro-5-{[(2,2-dimethylpropanoyl)amino]methyl}-n-(1h-imidazol-2-yl)benzamide
Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc5ccc(cc5)c6scnc6C)C(C)(C)C)N=C(c7ccc(Cl)cc7)c2c1C	759	(2~{s},4~{r})-1-[(2~{s})-2-[2-[2-[2-[2-[2-[(9~{s})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{n}-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CC(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)C(=O)N[C@@H](CCCNC(=O)c2cccc(I)c2)C(N)=O	75A	n-acetyl-4-[difluoro(phosphono)methyl]-l-phenylalanyl-n~5~-(3-iodobenzoyl)-l-ornithinamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3[se]ccc3	75B	5-selenophen-2-yluridine 5'-(dihydrogen phosphate)
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@H](N)CO	75C	5'-({[(2r,3s)-3-amino-4-hydroxy-2-{[2-({n-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}butyl]sulfonyl}amino)-5'-deoxyadenosine
CC(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](O)(=O)=O	75D	2,4,6-tri(propan-2-yl)benzenesulfonic acid
O=C1NC=C(C=C1)c2ccsc2c3cc(NC4CC4)n5ncc(C#N)c5n3	75E	7-(cyclopropylamino)-5-[3-(6-oxo-1,6-dihydropyridin-3-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CC[C@]1([C@@H]2C(=O)CC(C)(C)CC2=Nc3[nH]ncc13)c4ccccc4	75F	(4s,4as)-4-ethyl-7,7-dimethyl-4-phenyl-1,4,4a,6,7,8-hexahydro-5h-pyrazolo[3,4-b]quinolin-5-one
Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4[C@H]3O	75G	(2s,4ar,6r,7r,7as)-6-(6-amino-2-chloro-9h-purin-9-yl)-7-hydroxy-2-sulfanyltetrahydro-2h,4h-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-2-one
COc1ccc2c(Oc3ccc(NC(=O)C4=C(C)N(CC(C)(C)O)N(C4=O)c5ccccc5)cc3F)ccnc2c1	75H	n-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1h-pyrazole-4-carboxamide
OC[C@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	75I	dl-6-deoxy-6-hydroxy-methyl-scyllo-inositol 1,2,4-trisphosphate
CC#CCn1c(nc2n3ccnc3N(Cc4ccccc4C#N)C(=O)c12)N5CCC[C@@H](N)C5	75J	2-({2-[(3r)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5h-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile
CC1=Cc2oc(C)nc2C(=O)O1	75K	2,6-dimethyl-4h-pyrano[3,4-d][1,3]oxazol-4-one
CC#CCn1c(nc2N3CCCN(Cc4nc(C)c5ccccc5n4)C3=NC(=O)c12)N6CCC[C@@H](N)C6	75L	2-[(3r)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3h)-one
CC#CCn1c(nc2n3ccnc3N(Cc4ccc(cc4)C#N)C(=O)c12)N5CCC[C@@H](N)C5	75M	4-({2-[(3r)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5h-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile
CC#CCn1c(nc2n3ccnc3N(Cc4nc(C)c5ccccc5n4)C(=O)c12)N6CCC[C@@H](N)C6	75N	2-[(3r)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]-3h-imidazo[2,1-b]purin-4(5h)-one
COc1nc(ccc1c2cc3c([nH]cc3C(O)=O)cc2Cl)N(C)C	75O	6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1h-indole-3-carboxylic acid
COc1cc2c(NCCCCCN3CCCC3)nc(nc2cc1OCCN)N4CCCC4	75P	7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-n-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine
Cc1ccc(COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4)c(C)n1	75Q	1-(4-{3,5-dichloro-4-[(2,6-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine
Cc1ccnc(C)c1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4	75R	1-(4-{3,5-dichloro-4-[(2,4-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine
Cc1ncccc1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4	75S	1-(4-{3,5-dichloro-4-[(2-methylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine
Cc1ncccc1COc2ccc(cc2)c3cccc(c3)C4CCNCC4	75T	2-methyl-3-({[3'-(piperidin-4-yl)[1,1'-biphenyl]-4-yl]oxy}methyl)pyridine
CCOC(=O)c1c(CSc2ccccc2)n(C)c3cc(Br)c(O)c(CN(C)C)c13	75U	ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1h-indole-3-carboxylate
CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(O)=O	75V	n-{[(2s,3s)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-l-isoleucyl-l-alanine
N[S](=O)(=O)c1ccc(cc1)N=N	75W	4-[(e)-diazenyl]benzene-1-sulfonamide
Cc1c(O)cccc1c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n2	75X	3-[2-amino-6-(cyclohexylmethoxy)-7h-purin-8-yl]-2-methylphenol
N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)C=CC2=O)cc1	75Y	2-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{n}-(4-sulfamoylphenyl)ethanamide
Oc1cc(cc(c1O)C(=O)NCCc2[nH]c(nn2)c3ccc4[nH]cnc4c3)c5ccc(F)cc5	75Z	n-[2-[5-(1h-benzimidazol-5-yl)-4h-1,2,4-triazol-3-yl]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
C1CCc2c(C1)nc3ccccc3c2NCc4ccccc4	760	9-(3-phenylmethylamino)-1,2,3,4-tetrahydroacridine
OC(=O)C(=O)Nc1cc2ccccc2cc1C(O)=O	761	3-(oxalyl-amino)-naphthalene-2-carboxylic acid
NC(=[NH2+])c1cc2nc([nH]c2cc1Cl)c3cccc(c3[O-])c4ccccc4	762	3-{5-[amino(iminio)methyl]-6-chloro-1h-benzimidazol-2-yl}-1,1'-biphenyl-2-olate
Oc1cc(cc(C(=O)NCCCOCn2ccc3cnccc23)c1O)c4ccc(F)cc4	763	5-(4-fluorophenyl)-2,3-dihydroxy-n-[3-(pyrrolo[3,2-c]pyridin-1-ylmethoxy)propyl]benzamide
N[C@@H](CC[N+]1(CC1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O	765	5'-{1-[(3s)-3-amino-3-carboxypropyl]aziridin-1-ium-1-yl}-5'-deoxyadenosine
Oc1cc(cc(c1O)C(=O)NCCCCc2sc3ccncc3c2)c4ccc(F)cc4	766	5-(4-fluorophenyl)-2,3-dihydroxy-n-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide
COc1cc2nc(NCCCN(C)C)nc(N(C)C)c2cc1OC	767	n2-(3-(dimethylamino)propyl)-6,7-dimethoxy-n4,n4-dimethylquinazoline-2,4-diamine
O[C@@H](COc1ccc(Cl)cc1Cl)CN2C(=N)N(CCN3CCCCC3)c4ccccc24	768	(2r)-1-(2,4-dichlorophenoxy)-3-[(2e)-2-imino-3-(2-piperidin-1-ylethyl)-2,3-dihydro-1h-benzimidazol-1-yl]propan-2-ol
Oc1cc(cc(c1O)C(=O)NCC\C=C\Cn2ccc3cnccc23)c4ccc(F)cc4	769	5-(4-fluorophenyl)-2,3-dihydroxy-n-[(e)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide
O[C@H]1CC[C@@H](CC1)NC(=O)c2ccc3c(Cc4c3[nH]nc4c5ccc(cc5)c6ccc(O)cc6)c2	76A	3-(4'-hydroxybiphenyl-4-yl)-n-(4-hydroxycyclohexyl)-1,4-dihydroindeno[1,2-c]pyrazole-6-carboxamide
Cc1cc(ccn1)c2n[nH]c(CCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)n2	76B	5-(4-fluorophenyl)-2,3-dihydroxy-n-[2-[5-(2-methylpyridin-4-yl)-4h-1,2,4-triazol-3-yl]ethyl]benzamide
C[C@H](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4cncc(F)c4C	76C	2,4-bis(azanyl)-6-[[(1~{s})-1-[5-chloranyl-3-(5-fluoranyl-4-methyl-pyridin-3-yl)-4-oxidanylidene-quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CC(C)c1cc(C(C)C)c(C(O)=O)c(c1)C(C)C	76D	2,4,6-tri(propan-2-yl)benzoic acid
Fc1cccc(Cl)c1C(=O)Nc2ccc3OCCN(Cc3c2)[S](=O)(=O)c4cccc(c4)C(F)(F)F	76E	2-chloro-6-fluoro-n-[4-[3-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2h-1,4-benzoxazepin-7-yl]benzamide
CCCCCC\C=C\CCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C/C=C/CCCCC	76F	(7e,21r,24s)-27-amino-24-hydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaheptacos-7-en-21-yl (9z,12e)-octadeca-9,12-dienoate
Oc1cc(cc(c1O)C(=O)NCCCCc2sc3cnccc3c2)c4ccc(F)cc4	76G	5-(4-fluorophenyl)-2,3-dihydroxy-n-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide
CCC[NH2+][C@@H](CC[C@@H]([NH3+])C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	76H	[(2~{s},5~{r})-1-[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-propyl-azanium
CC(C)N(O)[C@@H](O)C(O)=O	76I	(2s)-2-oxidanyl-2-[oxidanyl(propan-2-yl)amino]ethanoic acid
CCCCC[NH2+][C@@H](CC[C@H]([NH3+])C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	76J	[(2~{s},5~{s})-1-[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-pentyl-azanium
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C[C@H](CC[C@@H]([NH3+])C(O)=O)[NH2+]CCCO)[C@@H](O)[C@H]3O	76K	[(2~{s},5~{r})-1-[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(3-oxidanylpropyl)azanium
C[C@@H](O)C[NH2+][C@@H](CC[C@@H]([NH3+])C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	76L	[(2~{s},5~{r})-1-[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-[(2~{r})-2-oxidanylpropyl]azanium
CC(C)C[NH2+][C@@H](CC[C@@H]([NH3+])C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	76M	[(2~{s},5~{r})-1-[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(2-methylpropyl)azanium
C[C@@H]1C=C[C@@H]2CCCC[C@@H]2[C@H]1C(=O)C3=C(O)C(=CNC3=O)[C@]4(O)CC[C@H](O)[C@@H]5O[C@H]45	76N	3-[[(1~{s},2~{r},4~{a}~{s},8~{a}~{s})-2-methyl-1,2,4~{a},5,6,7,8,8~{a}-octahydronaphthalen-1-yl]carbonyl]-5-[(1~{s},2~{r},5~{s},6~{s})-2,5-bis(oxidanyl)-7-oxabicyclo[4.1.0]heptan-2-yl]-4-oxidanyl-1~{h}-pyridin-2-one
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C[C@@H](CC[C@H]([NH3+])C(O)=O)[NH2+]Cc4ccccc4)[C@@H](O)[C@H]3O	76O	[(2~{r},5~{s})-1-[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(phenylmethyl)azanium
CN(C)[C@H]1CC[C@@H](CC1)Oc2ncnc3ccc(cc23)[N+]([O-])=O	76P	~{n},~{n}-dimethyl-4-(6-nitroquinazolin-4-yl)oxy-cyclohexan-1-amine
CNCCCCc1c(cnc2ccc(cc12)c3cncc(O)c3)c4cc(C)cc(C)c4	76Q	5-[3-(3,5-dimethylphenyl)-4-[4-(methylamino)butyl]quinolin-6-yl]pyridin-3-ol
CC1=C(CCC(O)=O)C2=Cc3n4[Mn][N@@]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6CCC(O)=O)C)C	76R	[3,3',3'',3'''-(3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrayl-kappa~4~n~21~,n~22~,n~23~,n~24~)tetra(propanoato)(2-)]manganese
Oc1cc(cc(c1O)C(=O)NCCc2[nH]c(nn2)c3ccncc3)c4ccc(F)cc4	76S	5-(4-fluorophenyl)-2,3-dihydroxy-n-[2-(3-pyridin-4-yl-1h-1,2,4-triazol-5-yl)ethyl]benzamide
Oc1cc(cc(c1O)C(=O)NCc2cccc(CNc3ccc4[nH]ncc4c3)c2)c5ccc(F)cc5	76T	5-(4-fluorophenyl)-2,3-dihydroxy-n-[[3-[(1h-indazol-5-ylamino)methyl]phenyl]methyl]benzamide
Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CF)CCC(O)=O)c1O	76U	(4s)-5-fluoro-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid
CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O	76V	n-{[(2s,3s)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-l-isoleucyl-l-isoleucine
Nc1cccnc1N	76X	pyridine-2,3-diamine
NC(=O)c1cccn1Cc2ccccc2Cl	76Y	1-[(2-chlorophenyl)methyl]pyrrole-2-carboxamide
CC(C)(O)C#Cc1ccc2OCCn3cc(nc3c2c1)C(N)=O	76Z	10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
Clc1ccccc1c2cc3[nH]c4ccc(NC=O)cc4c3c5C(=O)NC(=O)c25	770	n-[4-(2-chlorophenyl)-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-c]carbazol-9-yl]formamide
COc1cc(CNc2ccc(cc2)C(N)=N)c(N[S](C)(=O)=O)cc1OCc3ccccc3	771	4-(4-benzyloxy-2-methanesulfonylamino-5-methoxy-benzylamino)-benzamidine
O[P](O)(=O)Oc1cccc2ccc(nc12)C#N	772	2-cyanoquinolin-8-yl dihydrogen phosphate
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@]13C)OC\C=C\c4cnc5ccccc5c4	773	cethromycin
NC(=O)c1ccc2OCCc3ccsc3c2n1	774	6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carboxamide
CCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2N1	775	2-[(4-chlorobenzyl)amino]-7-oxo-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CCN[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N=C(N)Nc23	777	[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-3~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{n}-ethyl-phosphonamidic acid
Clc1cccc(c1)N2CCN(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N	778	4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}-1h-imidazol-1-yl)methyl]benzonitrile
CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCC[C@H](C3)NC(=O)Nc4ccccc4)C1=O	779	1-[(1r,3s)-3-{[(2e,4r)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phenylurea
COc1ccc(Cl)cc1NC(=O)Nc2cncc(O[C@@H](C)CN(C)C)n2	77A	1-(5-chloro-2-methoxyphenyl)-3-{6-[2-(dimethylamino)-1-methylethoxy]pyrazin-2-yl}urea
CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc2ccccc2)C(=O)N3CCC[C@H]3C(=O)OCc4ccccc4	77B	benzyl n-({(2s,3s)-3-[(benzylamino)carbonyl]oxiran-2-yl}carbonyl)-l-isoleucyl-l-prolinate
Nc1nc(N)c(C#N)c(N[C@@H](C2CC2)C3=Nc4c(F)ccc(Cl)c4C(=O)N3c5cccnc5)n1	77C	2,4-diamino-6-{[(s)-[5-chloro-8-fluoro-4-oxo-3-(pyridin-3-yl)-3,4-dihydroquinazolin-2-yl](cyclopropyl)methyl]amino}pyrimidine-5-carbonitrile
CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N[C@@H]4CCCNC4)c2C1	77D	2-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-n-[(3r)-piperidin-3-yl]-5,6,7,8-tetrahydro-4h-thieno[2,3-c]azepine-3-carboxamide
Cc1ncc(CO[P](O)(O)=O)c(CC[C@@H](N)CCC(O)=O)c1O	77E	(4r)-4-amino-6-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}hexanoic acid
COc1ccc(cc1)[S](=O)(=O)N(CC2CCCCC2)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4	77F	n-[(2s,3r)-4-{(cyclohexylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide
Nc1ncnc2n(CCCCCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)cnc12	77G	n-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Nc1ncc2ncn(CCCCCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)c2n1	77H	n-[5-(2-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
COc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(OCCCN6CCCCC6)cc5	77I	(1s,2r,4s,5r,6s)-5-(4-hydroxyphenyl)-n-(4-methoxyphenyl)-6-{4-[3-(piperidin-1-yl)propoxy]phenyl}-n-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide
ONC(=O)CCSC1=NC(=CC(=O)N1)c2ccccc2	77J	n-hydroxy-3-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
Cn1cnc(CNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3)c1	77K	5-(4-fluorophenyl)-2,3-dihydroxy-n-[(1-methylimidazol-4-yl)methyl]benzamide
OCCNC(=O)c1cc(cc(O)c1O)c2ccc(F)cc2	77L	5-(4-fluorophenyl)-2,3-dihydroxy-n-(2-hydroxyethyl)benzamide
Oc1ccc(cc1O)C(=O)CSCCNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3	77M	n-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Nc1ncnc2n(CCOCCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)cnc12	77N	n-[2-[2-(6-aminopurin-9-yl)ethoxy]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Clc1cncc(NCc2occc2)n1	77O	6-chloro-n-[(furan-2-yl)methyl]pyrazin-2-amine
Oc1cc(ncn1)C(=O)NCCNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3	77P	n-[2-[[5-(4-fluorophenyl)-2,3-dihydroxybenzoyl]amino]ethyl]-6-hydroxypyrimidine-4-carboxamide
Oc1cc(cc(c1O)C(=O)NCCCCCn2ccc3cnccc23)c4ccc(F)cc4	77Q	5-(4-fluorophenyl)-2,3-dihydroxy-n-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)benzamide
Oc1cc(cc(c1O)C(=O)NCCCCCn2ccnc2)c3ccc(F)cc3	77R	5-(4-fluorophenyl)-2,3-dihydroxy-n-(5-imidazol-1-ylpentyl)benzamide
Oc1cc(cc(c1O)C(=O)NCCc2[nH]nc(Cc3ccccc3)n2)c4ccc(F)cc4	77S	n-[2-(5-benzyl-1h-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
C[C@@H]1N(CC[C@]1(C)O)c2ccc(C#N)c(F)c2C	77T	2-fluoro-4-[(2s,3s)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile
C[C@H]1[C@@H](O)CCN1c2ccc(C#N)c(Cl)c2C	77U	2-chloro-4-[(2s,3s)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
Cc1n[nH]c2cc(Nc3nc(NC4CC4)c5occc5n3)ccc12	77V	n~4~-cyclopropyl-n~2~-(3-methyl-1h-indazol-6-yl)furo[3,2-d]pyrimidine-2,4-diamine
C[C@@]1(N(CCc2cc(O)ccc12)c3ccc(F)cc3)c4ccc(/C=C/C(O)=O)cc4	77W	(2e)-3-{4-[(1r)-2-(4-fluorophenyl)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid
CCC(=O)N1CCc2[nH]nc(c2C1)c3ccccc3	77X	1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(/C=C/CNC(=O)Cc3c[nH]c4ccccc34)C(=O)NC2=O	77Y	 5-(3-(2-(1h-indol-3-yl)acetamide-n-yl)-1-propen-1-yl)-2'-deoxyuridine
CC(C)CCN1C(=O)[C@@H]([C@@H]2Nc3ccc(OCC(N)=O)cc3[S](=O)(=O)N2)C(=O)c4ccccc14	77Z	2-({(3r)-3-[(3s)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2h-1,2,4-benzothiadiazin-7-yl}oxy)acetamide
NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cccc(c3[O-])c4ccccc4	780	3-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-1,1'-biphenyl-2-olate
CCC(=O)Nc1ccc2c(O)cccc2c1	781	n-(5-hydroxynaphthalen-2-yl)propanamide
CC(C)c1ccc(cc1)N2CCc3cc(O)ccc3[C@@]2(C)c4ccc(/C=C/C(O)=O)cc4	782	(2e)-3-(4-{(1r)-6-hydroxy-1-methyl-2-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid
COc1cc(c([O-])c(c1)c2ccccc2)c3[nH]c4ccc(cc4c3)C(N)=[NH2+]	783	3-{5-[amino(iminio)methyl]-1h-indol-2-yl}-5-methoxy-1,1'-biphenyl-2-olate
C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c4ccc(cc4)C(N)=N	784	[amino (4-{(3as,4r,8as,8br)-1,3-dioxo-2-[3-(trimethylammonio) propyl]decahydropyrrolo[3,4-a] pyrrolizin-4-yl}phenyl) methylene]ammonium
NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(OC(F)(F)F)ccc3[O-]	785	2-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-4-(trifluoromethoxy)benzenolate
CNc1sc(c(n1)[C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c3ccc(cc3)n4cccn4)[S](C)(=O)=O	786	(2r,3r)-2,3-dihydroxy-4-{(2r)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-n-{(1r)-1-[4-(1h-pyrazol-1-yl)phenyl]ethyl}butanamide
O[P](O)(=O)C(c1ccccc1)[P](O)(O)=O	787	(phenyl-phosphono-methyl)-phosphonic acid
Cc1nc2ccc(cc2n3c1nnc3c4ccccc4)C(=O)NCc5ccccc5	788	n-benzyl-4-methyl-1-phenyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
Oc1ccc(cc1)C2=C(Br)c3ccc(O)cc3C2=O	789	3-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1h-inden-1-one
CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc2ccccc2)C(=O)N3CCC[C@H]3C(O)=O	78A	n-({(2s,3s)-3-[(benzylamino)carbonyl]oxiran-2-yl}carbonyl)-l-isoleucyl-l-proline
CCOC(=O)c1ccc(CN)cc1	78B	ethyl 4-(aminomethyl)benzoate
O=C1C[C@H](N1C(=O)OC2CCCC2)c3ccccc3	78C	cyclopentyl 2-oxo-4-phenylazetidine-1-carboxylate
OC(=O)CCCC\C=C\C=C\CCOC(=O)[C@@H]1CCCNN1	78D	(6e,8e)-11-{[(3s)-hexahydropyridazine-3-carbonyl]oxy}undeca-6,8-dienoic acid
CC(C)[C@@H]1NC(=O)CCCC\C=C\C=C\CCOC(=O)[C@@H]2CCC[N@](N2)C(=O)[C@H](Cc3cccc(O)c3)NC1=O	78E	3-[(3-hydroxyphenyl)methyl]-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
CO[C@@H](/C=C/C=C/CCOC(=O)[C@@H]1CCCNN1)[C@H](C)[C@@H](OC)[C@@H](C)C(O)=O	78F	(2r,3r,4s,5s,6e,8e)-11-{[(3s)-hexahydropyridazine-3-carbonyl]oxy}-3,5-dimethoxy-2,4-dimethylundeca-6,8-dienoic acid
COCN1C=C(C[NH+](CC[C@H](N)C(O)=O)CC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N	78G	2-[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]-[(3~{s})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]azanium
NC1=NC2=C(N=C(CNc3ccc(cc3)C(O)=O)CN2)C(=O)N1	78H	7,8-dihydropteroate
O[C@@H](C(O)=O)C1(O)CC1	78I	(2r)-2-oxidanyl-2-(1-oxidanylcyclopropyl)ethanoic acid
CC1=Cc2ccnc(N[C@@H]3CCNC[C@H]3OCC4CCCCC4)c2NC1=O	78J	(3r,4r)-3-(cyclohexylmethoxy)piperidin-4-yl]amino}-3-methyl-1,2-dihydro-1,7-naphthyridin-2-one
COCN1C=C(CN(CC[C@@H](N)C(O)=O)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N	78K	(2~{r})-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]amino]-2-azanyl-butanoic acid
Fc1cc(F)c(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6sccc6	78L	~{n}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carboxamide
CCCCCCC\C=C/CCCCCC(=O)OC[C@@H](O)CO	78M	(2s)-2,3-dihydroxypropyl(7z)-pentadec-7-enoate
CCCCCCC\C=C/CCCCCC(=O)OC[C@H](O)CO	78N	(2r)-2,3-dihydroxypropyl(7z)-pentadec-7-enoate
CO[C@H](CC/C=C/c1cccc(c1)[C@@H](C)OC(=O)[C@@H]2CCCNN2)[C@@H](C)C(O)=O	78O	(2r,3r,6e)-7-{3-[(1r)-1-{[(3s)-hexahydropyridazine-3-carbonyl]oxy}ethyl]phenyl}-3-methoxy-2-methylhept-6-enoic acid
C[C@@]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2	78P	(2r)-2-(7-carbamoyl-1h-benzimidazol-2-yl)-2-methylpyrrolidinium
CO[C@H](CC/C=C/c1cccc(COC(=O)[C@@H]2CCCNN2)c1)[C@@H](C)C(O)=O	78Q	(2r,3r,6e)-7-[3-({[(3s)-hexahydropyridazine-3-carbonyl]oxy}methyl)phenyl]-3-methoxy-2-methylhept-6-enoic acid
CO[C@@H]1CC/C=C/c2cccc(COC(=O)[C@@H]3CCC[N@](N3)C(=O)[C@H](Cc4cccc(O)c4)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)c2	78R	11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone
CO[P](=O)(OC)OC[C@@H](OC\C=C(C)/CC/C=C(C)/CCC=C(C)C)C(O)=O	78S	(2r)-3-dimethoxyphosphoryloxy-2-[(2z,6e)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid
O[PH]([O-])=O	78T	oxidanylphosphinate
C[C@H]([C@H](N)C(O)=O)c1c[nH]c2ccccc12	78U	(betas)-beta-methyl-l-tryptophan
COCN1C=CC(=NC1=O)NCCNC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	78V	4-[2-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]ethylamino]-1-(methoxymethyl)pyrimidin-2-one
CC(=O)CSC(NC(=O)c1c(F)cccc1Cl)=Nc2ccc(Cl)cc2	78W	2-oxidanylidenepropyl ~{n}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{n}'-(4-chlorophenyl)carbamimidothioate
CO[C@@H]1CC/C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@@H]3CCC[N@](N3)C(=O)[C@H](Cc4cccc(O)c4)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C	78X	11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone
Cc1nn(nc1C(N)=O)c2ccccc2	78Y	5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide
Cc1cc(Nc2ccc(nc2)C(F)(F)F)n3nc(nc3n1)C(C)(F)F	78Z	2-(1,1-difluoroethyl)-5-methyl-n-[6-(trifluoromethyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
O[P](O)(=O)Oc1cccc2CCCNc12	790	1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate
OC(=O)C(C(O)=O)c1ccccc1	791	2-phenylmalonic acid
CC#CCOc1ccc(cc1)[S](=O)(=O)N[C@H](Cc2c[nH]c3ccc(C)cc23)C(O)=O	792	n-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-d-tryptophan
C[C@@H](NC1=C(Nc2ccncc2)C(=O)C1=O)c3ccccc3	793	3-{[(1r)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
OC(=O)C(=O)N(c1ccccc1C(O)=O)c2cccc3ccccc23	794	2-[(carboxycarbonyl)(1-naphthyl)amino]benzoic acid
O=Cc1csc(n1)c2cccnc2	795	2-(pyridin-3-yl)-1,3-thiazole-4-carbaldehyde
CNc1nccc(n1)c2sc(cc2)C(=O)N[C@H](CN)Cc3ccc(Cl)cc3Cl	796	n-[(1s)-2-amino-1-(2,4-dichlorobenzyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
Oc1ccc2c(onc2c3ccc4cc(O)ccc4c3)c1	797	3-(6-hydroxy-naphthalen-2-yl)-benzo[d]isooxazol-6-ol
O=C(c1ccc(OC[C@H]2CCCN2)cc1)c3ccc(cc3)c4cscc4	798	{4-[(2r)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone
CC(C)n1nc(C)nc1c2cn3CCOc4cc(ccc4c3n2)c5cnn(c5)C(C)(C)C(N)=O	799	2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1h-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1h-pyrazol-1-yl)propanamide
C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3CC(F)(F)[C@@H](O)c13	79A	3-{[(1s)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1h-inden-4-yl]oxy}-5-fluorobenzonitrile
OC(=O)CCCCCCCCC#Cc1ccc2C[C@H](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5	79B	11-[(2~{r})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{h}-inden-5-yl]undec-10-ynoic acid
COc1cc(ccc1Nc2ncc3N(C)C(=O)C(F)(F)CN(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5	79C	4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5h-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-n-(1-methylpiperidin-4-yl)benzamide
CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3n6cnc(C#N)c16	79D	4-{[(6r)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-n-(1-methylpiperidin-4-yl)benzamide
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(N)=O	79E	jc96
CC(C)C[C@H](NC(=O)[C@H](CO)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O	79F	(2~{s})-4-methyl-2-[[(2~{s})-3-oxidanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]pentanoic acid
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c3ccc4OCC[C@H](N)c4c3	79G	(4s)-4-amino-n-[(2s,3s)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2h-chromene-6-carboxamide
CC(C)[C@H]1C(=O)n2ncc(C#N)c2N=C1c3cnn(CCN(C)C)c3	79H	5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{h}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
N[C@@H](C[C@@H]1CCNC1=O)C=N	79I	3-[(2s)-2-azanyl-3-azanylidene-propyl]pyrrolidin-2-one
CC(=O)N[C@@H]1[C@H](C[C@@](O)(O[C@H]1[C@H](O)[C@@H](O)CO)C(O)=O)OC(C)=O	79J	4-o-acetyl-5-acetamido-3,5-dideoxy-l-glycero-alpha-d-galacto-non-2-ulopyranosonic acid
CC(C)(C)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Cl)cc2C(=O)c3cc[n+]([O-])cc3	79K	vercirnon
COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H](C)CO)cc1	79L	(2~{s})-3-(4-methoxyphenyl)-~{n}-[(2~{s},3~{s},4~{r})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{r})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
CCCCCCCC\C=C/CCCCCC(=O)OC[C@H](O)CO	79M	(2r)-2,3-dihydroxypropyl (7z)-hexadec-7-enoate
CCCCCCCC\C=C/CCCCCC(=O)OC[C@@H](O)CO	79N	(2s)-2,3-dihydroxypropyl (7z)-hexadec-7-enoate
Clc1ccccc1C2=Nc3c(oc4ccc(Br)cc34)C(=O)N2	79O	8-bromo-2-(2-chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-4(3h)-one
C[C@H](CO)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)CN4CCOCC4	79P	(2~{s})-3-(1~{h}-indol-3-yl)-~{n}-[(2~{s},3~{s},4~{r})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{r})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
Fc1ccc(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6ccccc6	79Q	3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{n}-(2-morpholin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-carboxamide
C[C@@H]1CCCC[C@@H]1n2c(nc3cnc4[nH]ccc4c23)c5oc(cc5)\C=C(C#N)/C(=O)N(C)C	79R	(~{z})-2-cyano-~{n},~{n}-dimethyl-3-[5-[3-[(1~{s},2~{r})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]prop-2-enamide
C[C@@H]1CCCC[C@@H]1n2c(nc3cnc4[nH]ccc4c23)c5oc(C[C@@H](C#N)C(=O)N(C)C)cc5	79S	(2~{s})-2-cyano-~{n},~{n}-dimethyl-3-[5-[3-[(1~{s},2~{r})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide
CN(C)C(=O)\C(=C/c1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5)C#N	79T	2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{n},~{n}-dimethyl-prop-2-enamide
CN(C)C(=O)c1ccc2n(nc(Oc3c(Cl)cccc3C(F)(F)F)c2c1)c4ccc(cc4)C(O)=O	79U	4-[3-[2-chloranyl-6-(trifluoromethyl)phenoxy]-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid
OC[C@@H]1N[C@@H](C#N)[C@@H]1c2ccc(cc2)c3ccccc3F	79V	(2r,3s,4r)-3-(2'-fluoro[1,1'-biphenyl]-4-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile
O=Cc1cccc(c1)[C@@H]2CC(=O)C[S]2(=O)=O	79W	3-[(2s)-1,1-dioxido-4-oxotetrahydrothiophen-2-yl]benzaldehyde
COc1cc2C(=O)n3c4ccc(O)cc4cc3c2cc1OC	79X	2-hydroxy-8,9-dimethoxy-6h-isoindolo[2,1-a]indol-6-one
C[S](=O)(=O)N1CCO[C@@H](C1)c2csc(n2)c3ccccc3NC(=O)c4[nH]ccn4	79Y	n-(2-{4-[(2s)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}phenyl)-1h-imidazole-2-carboxamide
CNC(=O)c1c(oc2cc(N(CCO)[S](C)(=O)=O)c(cc12)C3CC3)c4ccc(F)cc4	79Z	5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-n-methyl-1-benzofuran-3-carboxamide
CCNc1nc(ccc1C(=O)NCCN2CCCCC2)c3ccc(NC(=O)NCc4ccc(N)[n+](c4)[C@@H]5O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]5O)c(F)c3	7A0	[(2~{r},3~{s},4~{r},5~{r})-5-[2-azanyl-5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)pyridin-2-yl]-2-fluoranyl-phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
CCNc1nc(ccc1C(=O)NCCN2CCCCC2)c3ccc(NC(=O)NCc4ccc(N)nc4)c(F)c3	7A1	6-[4-[(6-azanylpyridin-3-yl)methylcarbamoylamino]-3-fluoranyl-phenyl]-2-(ethylamino)-~{n}-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
O[C@@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O	7A2	3-c-carboxy-2-deoxy-l-threo-pentaric acid
O[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O	7A3	3-c-carboxy-2-deoxy-d-erythro-pentaric acid
CC(C)c1ccc(cc1)\C=C2\C(=C(CC(O)=O)c3cc(F)ccc23)C	7A4	[(1z)-5-fluoro-2-methyl-1-{[4-(propan-2-yl)phenyl]methylidene}-1h-inden-3-yl]acetic acid
CC(C)C(=O)CN1[C@@H](CCN2C(=O)C=C(N=C12)N3CCOC[C@H]3C)C(F)(F)F	7A5	(8s)-2-[(3r)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4h-pyrimido[1,2-a]pyrimidin-4-one
CCCSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3c(N)ncnc23	7A6	(2s,3s,4r,5s)-2-(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(propylsulfanyl)methyl]pyrrolidine-3,4-diol
COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(OC)cc4F)c23)n1	7A7	methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CN(C)[C@@H]1CCC(=CC1)C	7A8	(1r)-dimethyl-(4-methyl-cyclohex-3-enyl)-amine
O=C1N(C[C@@H]2CCCc3cccc1c23)[C@@H]4CN5CCC4CC5	7A9	palonosetron
COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(Cl)cc4Cl)c23)n1	7AA	methyl 9-[(2,4-dichlorophenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CC1=C(\C=C\C(C)=C2/CCC(=C\C=O)/C=C2)C(C)(C)CCC1	7AB	(2e)-{(4e)-4-[(3e)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde
Cn1cnc2cc(C#N)c(c(CN)c12)c3ccccc3Cl	7AC	7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1h-benzimidazole-5-carbonitrile
CN(C)CCCNC(=O)c1cccc2c(N)c3ccccc3nc12	7AD	9-amino-n-[3-(dimethylamino)propyl]acridine-4-carboxamide
C[S](=O)(=O)N1CCO[C@@H](C1)c2csc(n2)c3cc(ccc3NC(=O)c4[nH]ccn4)N5CCOCC5	7AE	n-[2-{4-[(2s)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}-4-(morpholin-4-yl)phenyl]-1h-imidazole-2-carboxamide
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[C@@H](C)C(C)C	7AF	~{n}-[(2~{s})-1-[[(2~{s})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
C[C@@H](Cn1cc(CNC(=O)CCCC(=O)Nc2cccc(c2)C(N)=O)nn1)c3ccccc3	7AG	~{n}'-(3-aminocarbonylphenyl)-~{n}-[[1-[(2~{r})-2-phenylpropyl]-1,2,3-triazol-4-yl]methyl]pentanediamide
Fc1ccc(CC(=O)Nc2ccc3[nH]cc(C4CCNCC4)c3c2)cc1	7AH	2-(4-fluorophenyl)-n-(3-piperidin-4-yl-1h-indol-5-yl)ethanamide
Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(OCCN5CCCCC5)cc4)c6ccc(O)cc6	7AI	(1s,2r,4s)-5,6-bis(4-hydroxyphenyl)-n-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-n-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
COc1cc2n(CCN3CCN(C)CC3)cc(c4[nH]c5nccc(Cl)c5c4)c2cc1OC	7AJ	4-chloro-2-{5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-1h-indol-3-yl}-1h-pyrrolo[2,3-b]pyridine
C[C@@H](CC(\C)=C/[C@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)[C@@H](O)[C@H](C)[C@@H](OC(N)=O)[C@@H](C)\C=C/C=C	7AK	(+)-discodermolide
CC1(C)C[C@H](Cl)C[C@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O)NC3=O)C(=C)[C@@H](O)C[C@@H]12	7AL	chlorolissoclimide
Cc1ccc(cc1)c2sc3ncnc(N[C@@H](Cc4ccccc4)C(=O)N[P](O)(O)=O)c3c2	7AM	[[(2~{s})-2-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoyl]amino]phosphonic acid
CC(=O)NCCc1c[nH]c2ccccc12	7AN	~{n}-[2-(1~{h}-indol-3-yl)ethyl]ethanamide
C[C@@H](C\C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)[C@@H](O)[C@H](C)[C@@H](OC(=O)NCCCNC(=O)c2cccc(c2)N=[N+]=[N-])[C@@H](C)\C=C/C=C	7AO	[(3~{z},5~{s},6~{s},7~{s},8~{r},9~{s},11~{z},13~{s},14~{s},15~{s},16~{z},18~{s})-19-[(2~{s},3~{r},4~{s},5~{r})-3,5-dimethyl-4-oxidanyl-6-oxidanylidene-oxan-2-yl]-5,7,9,11,13,15-hexamethyl-8,14,18-tris(oxidanyl)nonadeca-1,3,11,16-tetraen-6-yl] ~{n}-[3-[(3-azidophenyl)carbonylamino]propyl]carbamate
C[C@H](O)[C@@H](O)c1cnc2nc(N)nc(N)c2n1	7AP	(1s,2s)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol
OC(=O)[C@@H](Cc1ccccc1)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O	7AR	(2r)-2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)-3-phenylpropanoic acid
CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NC3(CC3)C=N	7AS	4-fluoro-n-{1-[(z)-iminomethyl]cyclopropyl}-n~2~-{(1s)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl }-l-leucinamide
Nc1ncnc2n(nc(c3[nH]nnc3)c12)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O	7AT	1-(5-o-phosphono-beta-d-ribofuranosyl)-3-(1h-1,2,3-triazol-5-yl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
Cn1c2nccc(Cl)c2c(c3ccc(CO)cc3)c1c4ccc(cc4)N5CCNCC5	7AU	(4-{4-chloro-1-methyl-2-[4-(piperazin-1-yl)phenyl]-1h-pyrrolo[2,3-b]pyridin-3-yl}phenyl)methanol
CNc1scc(n1)c2ccc3N(CCc3c2)C(=O)c4ccccc4OCc5ccc(Cl)cc5	7AV	{2-[(4-chlorophenyl)methoxy]phenyl}{5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydro-1h-indol-1-yl}methanone
CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc2csc(n2)C(C)C)C(C)C)NC(=O)OCc3scnc3	7AW	n~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-n-[(2r,5s)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-l-valinamide
O=C1NC(=O)N(CCOc2ccccc2Oc3ccc4ccc(cc4c3)C#N)C=C1	7AX	7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy)phenoxy)-2-naphthonitrile
Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(Cl)c4ccc(cc14)C#N	7AY	5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile
Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc1cc(c2)[P](O)(O)=O)c7O)[P](O)(O)=O)c6O)[P](O)(O)=O)c5O)[P](O)(O)=O)c4O)[P](O)(O)=O)c3O)[P](O)(O)=O	7AZ	phosphonato-calix[6]arene
NCCCC[C@H](N[S](N)(=O)=O)C(O)=O	7B0	(2~{s})-6-azanyl-2-(sulfamoylamino)hexanoic acid
N[S](=O)(=O)c1ccc2oc(NC(=O)c3ccccc3)nc2c1	7B1	n-(5-sulfamoyl-1,3-benzoxazol-2-yl)benzamide
Cn1c(C)c(C=O)c(c1C)c2nnc3n2ncc4c(C)n(C)c(C[n+]5cc6c(C)n(C)c(C)c6c(Cl)n5)c34	7B2	4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde
COc1nncc2c(C)n(C)c(C)c12	7B3	4-methoxy-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine
Cn1c(C)c2cnnc(Cl)c2c1C	7B4	4-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine
COC(=O)[C@@H](CO[P](=O)(OC)OC)OC\C=C(C)/CC\C=C(C)\CCC=C(C)C	7B5	methyl (2r)-3-dimethoxyphosphoryloxy-2-[(2z,6e)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate
NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)C(O)=O	7B6	(2~{s})-6-azanyl-2-[[(2~{r})-1-[[(1~{r},2~{s},4~{s})-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid
COc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(N)cc3	7B7	1-(4-aminobenzyl)-3-{2-[(2r)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea
NC(=O)c1cccc(NC(=O)CCC(=O)NCCc2cn(CCN[S](=O)(=O)c3cccc(c3)C(O)=O)nn2)c1	7B8	3-[2-[4-[2-[[4-[(3-aminocarbonylphenyl)amino]-4-oxidanylidene-butanoyl]amino]ethyl]-1,2,3-triazol-1-yl]ethylsulfamoyl]benzoic acid
Cc1ncc(CO[P](O)(O)=O)c(CNC2=CNC(=CC2=O)CCCO)c1O	7B9	[5-hydroxy-4-({[6-(3-hydroxypropyl)-4-oxo-1,4-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O	7BA	combretastatin a4
N\C(=C/S)N(CCCCC(O)=O)C(=O)O[C@H]1CC[C@@H](CC1)C(O)=O	7BB	trans-4-({[(e)-1-amino-2-sulfanylethenyl](4-carboxybutyl)carbamoyl}oxy)cyclohexanecarboxylic acid
OC(=O)CCOC(=O)C=C	7BC	3-(acryloyloxy)propanoic acid
OC(=O)CCON=C1c2ccccc2c3ccccc13	7BD	3-[(9h-fluoren-9-ylideneamino)oxy]propanoic acid
CC1(C)CCC(C)(C)c2cc3O[C@@]4(CCc5cc(ccc5O4)C(O)=O)CCc3cc12	7BE	(2~{r})-6,6,9,9-tetramethylspiro[3,4,7,8-tetrahydrobenzo[g]chromene-2,2'-3,4-dihydrochromene]-6'-carboxylic acid
C1C[C@H](COc2cccc3cnccc23)N(C1)c4ccnc5ncnn45	7BF	5-[[(2~{r})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline
NC1=Nc2n(c[n+](Cc3ccccc3)c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]4F	7BG	2-amino-7-benzyl-9-(2-deoxy-2-fluoro-5-o-phosphono-beta-d-arabinofuranosyl)-6-oxo-6,9-dihydro-1h-purin-7-ium
Cc1ccccc1OC[C@H]2CCCN2c3ncnc4nc[nH]c34	7BH	6-[(2~{r})-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7~{h}-purine
C[S+](C)CC\C(O)=C(O)/C(O)=O	7BI	dimethyl-[(z)-3,4,5-tris(oxidanyl)-5-oxidanylidene-pent-3-enyl]sulfanium
Fc1ccc(OCCN2C(=O)NC3(CCCCC3)C2=O)cc1	7BJ	3-[2-(4-fluoranylphenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
C[C@]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3	7BK	2-fluoranyl-5-[2-[(4~{r})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile
CO[C@H]1C/C=C/[C@@H](O)CC(=O)O[C@H](C\C=C\C=C\C[C@H](C)\C=C1/C)\C=C(C)/C/C=C/C	7BL	(4s,5e,8s,9e,11s,13e,15e,18r)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(1z,4e)-2-methylhexa-1,4-dien-1-yl]oxacyclooctadeca-5,9,13,15-tetraen-2-one
CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(n2cc(CCC(=O)NCC[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)C(O)=O	7BN	(2~{r},4~{s},5~{r},6~{r})-5-acetamido-2-[4-[3-[2-[(2~{s},3~{r},4~{r},5~{r},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{r},2~{r})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(n2cc(CCC(=O)NCC[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)C(O)=O	7BO	(2~{r},4~{s},5~{r},6~{r})-5-acetamido-2-[4-[3-[2-[(2~{s},3~{r},4~{r},5~{r},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{r},2~{r})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
CC(C)(C)[C@H]1CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1	7BP	5-[2-[(4~{s})-4-~{tert}-butyl-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]-2-fluoranyl-benzenecarbonitrile
CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(n2cc(C[C@@H](NC(=O)Cc3ccccc3)C(=O)NCC[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn2)C(O)=O	7BQ	(2~{r},4~{s},5~{r},6~{r})-5-acetamido-2-[4-[(2~{r})-3-[2-[(2~{s},3~{r},4~{r},5~{r},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{r},2~{r})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
CC1(CC[S](=O)(=O)CC1)[C@H]2CN(CCOc3ccc(F)c(c3)C#N)C(=O)C2	7BR	2-fluoranyl-5-[2-[(4~{s})-4-[4-methyl-1,1-bis(oxidanylidene)thian-4-yl]-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile
CO[C@H]/1C/C=C/[C@H](CC(=O)O[C@H](C\C=C\C=C\C[C@H](C)\C=C/1C)/C=C(/C)C/C=C/C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O	7BS	(4s,5e,8s,9e,11s,13e,15e,18r)-8-methoxy-9,11-dimethyl-18-[(1z,4e)-2-methylhexa-1,4-dien-1-yl]-2-oxooxacyclooctadeca-5,9,13,15-tetraen-4-yl 3-o-methyl-beta-d-glucopyranoside
COc1cc(\C=C/C(=O)NCC[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC	7BT	(~{z})-~{n}-[2-[(2~{r},3~{r},4~{r},5~{r},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
FC(F)(F)C1=C2C=CC3=C(C4=NC(=C(c5ccc(n5[Zn]N23)C(=C6C=CC1=N6)C(F)(F)F)C(F)(F)F)C=C4)C(F)(F)F	7BU	[5,10,15,20-tetrakis(trifluoromethyl)porphyrinato(2-)-kappa~4~n~21~,n~22~,n~23~,n~24~]zinc
OC(=O)[C@H]1CSC(=N1)c2sc3cc(ccc3n2)N4CCCCCC4	7BV	(4s)-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CC1(C)CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1	7BW	5-[2-(4,4-dimethyl-2-oxidanylidene-pyrrolidin-1-yl)ethoxy]-2-fluoranyl-benzenecarbonitrile
O=[S](=O)(NC1CC1)c2cccc(c2)C#N	7BX	3-cyano-~{n}-cyclopropyl-benzenesulfonamide
CCC(=O)NCCCNc1nc(nc2cc(OC)c(OC)cc12)N3CCCC3	7BY	n-(3-{[6,7-dimethoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)propanamide
BN(C)C	7BZ	n,n-dimethylboranamine
NCCCCC[C@H](OC(O)=O)c1cccc(Cl)c1	7C0	(1s)-6-amino-1-(3-chlorophenyl)hexyl hydrogen carbonate
Cc1cccc2C(=O)N(C(=O)c12)c3ccc(cc3)C(N)=N	7C1	4-(4-methyl-1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)benzenecarboximidamide
CCCCC[C@H](CCCCCN)OC(O)=O	7C2	(6r)-1-aminoundecan-6-yl hydrogen carbonate
NCCCCC(=O)C(O)=O	7C3	6-azanyl-2-oxidanylidene-hexanoic acid
CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)O)[C@@H](C)OC(=O)[C@H](Cc3ccc(OC)cc3)N(C)C(=O)[C@@H]4CCCN4C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C	7C4	(2~{s})-~{n}-[(2~{r})-1-[[(3~{s},6~{s},8~{s},12~{s},13~{r},16~{s},17~{r},20~{s},23~{s})-13-[(2~{s})-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-12-oxidanyl-2,5,7,10,15,19,22-heptakis(oxidanylidene)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-~{n}-methyl-1-[(2~{s})-2-oxidanylpropanoyl]pyrrolidine-2-carboxamide
NC1=NC(=O)c2nc(cnc2N1)C(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45	7C5	5'-o-(2-amino-4-oxo-1,4-dihydropteridine-6-carbonyl)adenosine
C[C@H]1[C@@H]2[C@H](CN1[S](=O)(=O)c3ccc4OCOc4c3)c5cnccc5N(C)C2=O	7C6	(3s,3as,9bs)-2-[(2h-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4h-pyrrolo[3,4-c][1,6]naphthyridin-4-one
CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](COC)C(=O)NCc2cccc3ccccc23	7C7	n,n-diethyl-n~2~-(3-phenylpropanoyl)-l-asparaginyl-o-methyl-n-[(naphthalen-1-yl)methyl]-l-serinamide
C[C@H](CCCN1CCN(CC1)C(=O)OCc2cc(Cl)cc(Cl)c2)[C@H]3CC[C@H]4[C@@H]5[C@@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C	7C8	[3,5-bis(chloranyl)phenyl]methyl 4-[(4~{r})-4-[(3~{r},5~{s},7~{s},8~{r},9~{s},10~{s},13~{r},14~{s},17~{r})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{h}-cyclopenta[a]phenanthren-17-yl]pentyl]piperazine-1-carboxylate
COC[C@H](N)C(O)=O	7C9	o-methyl-l-serine
COc1ccc(cc1)C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)c4c(O)cc(O)c(CCC(C)C)c4O2	7CA	5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4h-chromen-3-yl 6-deoxy-alpha-l-mannopyranoside
N[S](=O)(=O)c1cccc2cnccc12	7CB	isoquinoline-5-sulfonamide
CCN(CC)C(=O)C[C@H](N)C(O)=O	7CC	n,n-diethyl-l-asparagine
NCc1cccc2ccccc12	7CD	1-(naphthalen-1-yl)methanamine
COc1ccccc1Nc2cc3[nH]c(cc3cn2)c4ocnc4	7CE	n-(2-methoxyphenyl)-2-(1,3-oxazol-5-yl)-1h-pyrrolo[3,2-c]pyridin-6-amine
C[C@H](CCC(=O)N[C@@H]1CCN(C1)C(=O)OCc2cc(Cl)cc(Cl)c2)[C@H]3CC[C@H]4[C@@H]5[C@@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C	7CF	[3,5-bis(chloranyl)phenyl]methyl (3~{r})-3-[[(4~{r})-4-[(3~{r},5~{s},7~{s},8~{r},9~{s},10~{s},13~{r},14~{s},17~{r})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{h}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pyrrolidine-1-carboxylate
Brc1ccc(Br)c(c1)[S](=O)(=O)Nc2cccc(c2)N3CCCC3=O	7CG	2,5-dibromo-n-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
Nc1ncnc2n(ccc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O	7CH	(2s,4ar,6r,7r,7as)-6-(4-amino-7h-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#N)c3C(=O)NC=Nc23	7CI	7-cyano-7-deazainosine
Fc1cccc(c1)[S](=O)(=O)Nc2cccc(c2)N3CCCC3=O	7CJ	3-fluoro-n-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
OC(=O)c1[nH]c(O)c2c3c([nH]c4ccccc34)c5[nH]c6ccccc6c5c12	7CK	7-carboxy-5-hydroxy-12,13-dihydro-6h-indolo[2,3-a]pyrrolo[3,4-c]carbazole
CCCCCCl	7CL	1-chloropentane
Fc1ccc(cc1Cl)[S](=O)(=O)Nc2cccc(c2)N3CCCC3=O	7CM	3-chloro-4-fluoro-n-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
Brc1cccc(c1)[S](=O)(=O)Nc2cccc(c2)N3C=CCC3=O	7CN	3-bromo-n-[3-(2-oxo-2,3-dihydro-1h-pyrrol-1-yl)phenyl]benzene-1-sulfonamide
Fc1cccc(F)c1[S](=O)(=O)Nc2cccc(c2)N3CCCC3=O	7CO	2,6-difluoro-n-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
CN1CCC2(CC1)NC(=O)c3n(C)c4c(Cl)c(Cl)ccc4c3[C@H]2C#N	7CP	(4r)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
COc1ccc(Br)cc1[S](=O)(=O)Nc2cccc(c2)N3CCCC3=O	7CQ	5-bromo-2-methoxy-n-(3-(2-oxopyrrolidin-1-yl)phenyl)benzenesulfonamide
O[C@H](CCN1CCN(CC1)C(=O)OCc2cc(Cl)cc(Cl)c2)c3ccc4NC(=O)Oc4c3	7CR	[3,5-bis(chloranyl)phenyl]methyl 4-[(3~{r})-3-oxidanyl-3-(2-oxidanylidene-3~{h}-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4ncccc34	7CS	(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1h-pyrrolo[2,3-b]pyridine-3-carboxylate
CN[S](=O)(=O)c1cccc2cnccc12	7CT	~{n}-methylisoquinoline-5-sulfonamide
C[C@H](N)CNc1cnc(C(N)=O)c(n1)c2[nH]c3ccccc3c2	7CU	5-{[(2s)-2-aminopropyl]amino}-3-(1h-indol-2-yl)pyrazine-2-carboxamide
CO[C@H]1[C@H](O)O[C@@H](C)[C@H](O)[C@H]1OC	7CV	6-deoxy-2,3-di-o-methyl-alpha-l-mannopyranose
C[C@H](CCC(=O)NCCNC(=O)OCc1cc(Cl)cc(Cl)c1)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C	7CW	[3,5-bis(chloranyl)phenyl]methyl ~{n}-[2-[[(4~{r})-4-[(3~{r},5~{s},7~{s},8~{r},9~{s},10~{s},13~{r},14~{s},17~{r})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{h}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethyl]carbamate
Nc1ncnc2n(cnc12)[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O	7CY	(1r,2s,3r,5r)-3-(6-amino-9h-purin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
OC1=CC=CC=CC1=S	7CZ	2-hydroxycyclohepta-2,4,6-triene-1-thione
OC[C@@]12C[C@@H]1[C@H](Oc3cc(F)cc(F)c3)[C@H](O)[C@@H](O)[C@H]2O	7D0	(1~{r},2~{s},3~{s},4~{r},5~{s},6~{s})-5-[3,5-bis(fluoranyl)phenoxy]-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3,4-triol
OC[C@H]1OCC[C@@H](O)[C@@H]1O	7D1	1,5-anhydro-2-deoxy-d-arabino-hexitol
OC[C@@]12C[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H]2O	7D2	(1~{r},2~{s},3~{s},4~{s},5~{s},6~{s})-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3,4,5-tetrol
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@H]3CO	7D3	[(2s,3r,4r)-4-(6-amino-9h-purin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl trihydrogen diphosphate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@H]3CO	7D4	[[(2~{s},3~{r},4~{r})-4-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]3CO	7D5	[(2s,3r,4r)-4-(6-amino-9h-purin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl dihydrogen phosphate
CNC(=O)c1ccc2cc(ccc2c1)[C@@]3(O)CCn4cncc34	7D6	(s)-orteronel
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]3CO	7D7	[(2s,3r,4r)-4-(6-amino-9h-purin-9-yl)oxetane-2,3-diyl]dimethanol
OC[C@@]12C[C@@H]1C[C@H](F)[C@@H](O)[C@H]2O	7D8	(1~{r},2~{s},3~{s},4~{s},6~{r})-4-fluoranyl-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3-diol
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N4[C@@H](CC(C)(C)c(c1C)c24)[S](O)(=O)=O)C(=O)NC(=O)N3	7D9	(16~{r})-11,12,14,14-tetramethyl-3,5-bis(oxidanylidene)-8-[(2~{s},3~{s},4~{r})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid
Nc1ncnc2n(ccc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	7DA	7-deaza-2'-deoxyadenosine-5'-monophosphate
CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(n2cc(C[C@H](NC(=O)Cc3ccccc3)C(=O)NCC[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn2)C(O)=O	7DB	(2~{r},4~{s},5~{r},6~{r})-5-acetamido-2-[4-[(2~{s})-3-[2-[(2~{s},3~{r},4~{r},5~{r},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{r},2~{r})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
CC(C)[C@H](NC(=O)c1ccc(cc1)N=Nc2ccc(CNC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)cc2)C=O	7DC	4-[(~{e})-[4-[[[(2~{s})-2-[[(2~{s})-2-[[(2~{s})-2-[[(2~{s})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]-~{n}-[(2~{s})-3-methyl-1-oxidanylidene-butan-2-yl]benzamide
Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	7DD	7-deazaadenosine-5'-diphosphate
CCOC(=O)c1c(C)nn(c1C)c2cccc(c2)[N+]([O-])=O	7DE	3,5-dimethyl-1-(3-nitrophenyl)-1h-pyrazole-4-carboxylic acid ethyl ester
CC1(C)C[C@H]2C[C@H]([C@@H]3COC(=O)[C@]4(CO4)[C@]23C1)C(O)=O	7DF	dihydropentalenolactone f
NC1=NC2=C(CC=N2)C(=O)N1	7DG	7-deazaguanine
OC\C=C\C(=O)C(O)=O	7DH	(3e)-5-hydroxy-2-oxopent-3-enoic acid
CCNC(=O)CC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)C=N	7DI	pf-07321332, bound form
CNc1cc(Nc2c(F)c(F)cc(F)c2F)nn3c(cnc13)C(=O)NC[C@@](C)(O)CO	7DJ	n-[(2r)-2,3-dihydroxy-2-methylpropyl]-8-(methylamino)-6-[(2,3,5,6-tetrafluorophenyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide
COC(=O)Nc1ccc2c(NC(=O)CCCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1	7DK	methyl ((15s)-15-(((2e)-3-(5-chloro-2-(1h-tetrazol-1-yl)phenyl)-2-propenoyl)amino)-9-oxo-8,17,19-triazatricyclo[14.2.1.0~2,7~]n onadeca-1(18),2,4,6,16(19)-pentaen-5-yl)carbamate
COC(=O)Nc1ccc2c(CCCCCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]c(Cl)c2n5)c1	7DL	((15s)-18-chloro-15-(((2e)-3-(5-chloro-2-(1h-tetrazol-1-yl)phenyl)-2-propenoyl)amino)-17,19-diazatricyclo[14.2.1.0~2,7~]nonadeca-1(18),2,4,6,16(19)-pentaen-5-yl)carbamate
OC(=O)c1ccc2NC(=O)C=C(O)c2c1	7DM	4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxylic acid
Cc1cccc2ccc(nc12)N3CCC(CC3)C(=O)N[C@H]4CCC[C@H]4CCc5ccccc5C(O)=O	7DN	2-{2-[(1s,2s)-2-{[1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}cyclopentyl]ethyl}benzoic acid
CC(=O)NCCc1ccc(O)c(O)c1	7DP	~{n}-[2-[3,4-bis(oxidanyl)phenyl]ethyl]ethanamide
CC(C)c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1	7DQ	6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile
CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccccc3	7DR	6-ethyl-5-[3-(5-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyrimidine-2,4-diamine
COC(=O)Nc1ccc2c(NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1	7DS	methyl ((12e,15s)-15-(((2e)-3-(5-chloro-2-(1h-tetrazol-1-yl)phenyl)-2-propenoyl)amino)-9-oxo-8,17,19-triazatricyclo[14.2.1.0~2, 7~]nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-yl)carbamate
Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	7DT	7-deazaadenosine-5'-triphosphate
C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)NCc1ccc(cc1)N=Nc2ccc(CO)cc2	7DU	(2~{s})-2-[[(2~{s})-2-[[(2~{s})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-~{n}-[(2~{s})-1-[[4-[(~{e})-[4-(hydroxymethyl)phenyl]diazenyl]phenyl]methylamino]-1-oxidanylidene-propan-2-yl]pentanamide
Cc1cc(O)ccc1O	7DV	2-methylbenzene-1,4-diol
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCc2ccc(F)cc2	7DW	11-(4-fluorophenyl)-n-[(2s,3s,4r)-1-(alpha-d-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
OC(=O)[C@@H](CC(=O)Nc1ccc2ccc(cc2n1)c3scc(n3)c4ccccc4)C5CCCCC5	7DX	(2~{s})-2-cyclohexyl-4-oxidanylidene-4-[[7-(4-phenyl-1,3-thiazol-2-yl)quinolin-2-yl]amino]butanoic acid
C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc2ccc(Cl)cc2)c3cccc(c3)C#N	7DY	n-[(2s,3s)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanamide
CC(C)CCN1[C@@H](C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12	7DZ	(7s)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5h)-one
CC1=C[C@H]2O[C@@H]3CC[C@](C)([C@@]2(C)CC1)[C@]34CO4	7E0	trichothecene
OC(=O)CCCC=Cc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5	7E1	6-{4-[(1s,4s,6r)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid
OC(=O)CCCCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5	7E3	5-{4-[(1s,4s,6r)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}pentanoic acid
OC(=O)CCCCCCCCC#Cc1ccc2C[C@@H](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5	7E4	11-[(2~{s})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{h}-inden-5-yl]undec-10-ynoic acid
OC(=O)[C@@H]1C[C@H](CN1)Oc2ccccc2C(O)=O	7E5	(2~{s},4~{r})-4-(2-carboxyphenoxy)pyrrolidine-2-carboxylic acid
Cn1ncc(c1Oc2ccccc2)c3ccc4nnc(C)n4n3	7E7	3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CCCCCC\C=C/CCCCCC(=O)OC[C@H](O)CO	7E8	(2r)-2,3-dihydroxypropyl (7z)-tetradec-7-enoate
CCCCCC\C=C/CCCCCC(=O)OC(CO)CO	7E9	1,3-dihydroxypropan-2-yl (z)-tetradec-7-enoate
COc1ccc(cc1OC)c2ccc3nnc(C)n3n2	7EA	6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CN(C)CCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5	7EB	4-bromophenyl (1s,2r,4s)-6-{4-[2-(dimethylamino)ethoxy]phenyl}-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(OCCN6CCCCC6)cc5	7EC	4-bromophenyl (1s,2r,4s)-5-(4-hydroxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
CC[C@@H]([C@@H](C(=O)OCCCCCCCCOC(=O)C(C(CC)c1ccc(O)cc1)c2ccc(O)cc2)c3ccc(O)cc3)c4ccc(O)cc4	7ED	8-{[2,3-bis(4-hydroxyphenyl)pentanoyl]oxy}octyl (2r,3s)-2,3-bis(4-hydroxyphenyl)pentanoate
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc5ccc(N)cc5	7EE	(14beta,17alpha)-21-(4-aminophenyl)-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol
CC(C)=CCn1nc2c(cccc2C(F)(F)F)c1c3ccc(O)cc3O	7EF	4-[2-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-2h-indazol-3-yl]benzene-1,3-diol
O/N=C/c1c(O)ccc(c2ccc(O)cc2)c1c3ccc(O)cc3	7EG	2~3~-[(e)-(hydroxyimino)methyl][1~1~,2~1~:2~2~,3~1~-terphenyl]-1~4~,2~4~,3~4~-triol
Cn1c(N)nc2cc(cnc12)c3ccccc3	7EH	3-methyl-6-phenyl-3h-imidazo[4,5-b]pyridin-2-amine
COc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[C@H]2C[C@H]3O[C@@H]2C(=C3c4ccc(O)cc4)c5ccc(OCCN6CCCCC6)cc5	7EI	(1r,2s,4r)-5-(4-hydroxyphenyl)-n-(4-methoxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-n-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
COCCCCn1c(ccc1c2ccccc2)C(=O)N(CC(C)C)[C@@H]3CNC[C@@H](C3)C(=O)N4CCOCC4	7EJ	1-(4-methoxybutyl)-n-(2-methylpropyl)-n-[(3s,5r)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1h-pyrrole-2-carboxamide
COCCCCc1n(nnc1C(=O)N(CC(C)C)[C@@H]2CNC[C@@H](C2)C(=O)N3CCOCC3)c4ccccc4	7EK	5-(4-methoxybutyl)-n-(2-methylpropyl)-n-[(3s,5r)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1h-1,2,3-triazole-4-carboxamide
O\N=C\c1ccc(c2ccc(O)cc2)c(Cl)c1O	7EL	2-chloro-4-[(e)-(hydroxyimino)methyl][1,1'-biphenyl]-3,4'-diol
Oc1ccc(cc1)c2sc(c3ccc(O)cc3)c(c2)c4ccc(O)cc4	7EM	4,4',4''-(thiene-2,3,5-triyl)triphenol
Oc1ccc(c(Cl)c1)C2=C(c3ccc(O)cc3Cl)[S@@](=O)C=C2	7EN	(1s)-2,3-bis(2-chloro-4-hydroxyphenyl)-1h-1lambda~4~-thiophen-1-one
Oc1ccc(c(Cl)c1)C2=CC=C(c3ccc(O)cc3Cl)[S]2=O	7EO	2,5-bis(2-chloro-4-hydroxyphenyl)-1h-1lambda~4~-thiophen-1-one
COc1cccc(OC)c1C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2	7EP	(2r,4s)-2-[(1r)-1-{[(2,6-dimethoxyphenyl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Oc1ccc(c(F)c1)C2=CC=C(c3ccc(O)cc3F)[S]2=O	7EQ	2,5-bis(2-fluoro-4-hydroxyphenyl)-1h-1lambda~4~-thiophen-1-one
Oc1ccc(c(F)c1)C2=C[S](=O)(=O)C=C2c3ccc(O)cc3F	7ER	3,4-bis(2-fluoro-4-hydroxyphenyl)-1h-1lambda~6~-thiophene-1,1-dione
Oc1ccc(c(F)c1)c2sccc2c3ccc(O)cc3F	7ES	4,4'-(thiene-2,3-diyl)bis(3-fluorophenol)
Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4cccc(F)c4)c5ccc(OCCN6CCCCC6)cc5	7ET	3-fluorophenyl (1s,2r,4s)-5-(4-hydroxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
OC(=O)CCCCOc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5	7EV	5-{4-[(1s,4s,5r)-5-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}pentanoic acid
C1CC[C@@H]2O[C@@H]2C1	7EX	(1r,6s)-7-oxabicyclo[4.1.0]heptane
Cc1ccc(cc1)c2csc3ncnc(SCCC(O)=O)c23	7EY	3-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid
CC\C=C/C[C@@H](O)[C@H](O)C\C=C/C\C=C/C/C=C\C\C=C/CCC(O)=O	7EZ	(4z,7z,10z,13z,16r,17r,19z)-16,17-dihydroxydocosa-4,7,10,13,19-pentaenoic acid
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN3CCOCC3)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)\C=C/[S](C)(=O)=O	7F1	(2s)-n-[(e,2s)-1-(1h-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2s)-3-(1h-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide
CCCCCC[C@@H](O)CO	7F2	(2r)-octane-1,2-diol
NC1=N[C@](c2ccnc(c2)C(F)(F)F)(c3ccc(F)c(c3)c4cncnc4)c5cccc(F)c15	7F3	(1s)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1h-isoindol-3-amine
N[C@@H]1CCCCNC1=O	7F4	(3~{r})-3-azanylazepan-2-one
Cc1cncn1c2nccc(CCNCCCc3cccc(F)c3)n2	7F5	3-(3-fluorophenyl)-n-{2-[2-(5-methyl-1h-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine
O[C@@H]([C@H](O)c1ccccc1)c2ccccc2	7F6	(1r,2r)-1,2-diphenylethane-1,2-diol
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H]2CCCCNC2=O)c1O	7F7	[6-methyl-5-oxidanyl-4-[(~{e})-[(3~{r})-2-oxidanylideneazepan-3-yl]iminomethyl]pyridin-3-yl]methyl dihydrogen phosphate
CCNC(=O)CN(C(=O)c1ccc(O)cc1O)c2ccc(OC)cc2	7F9	~{n}-[2-(ethylamino)-2-oxidanylidene-ethyl]-~{n}-(4-methoxyphenyl)-2,4-bis(oxidanyl)benzamide
CCCCC\C=C/C/C=C\C\C=C/CCCCC[P@@](F)(=O)OC	7FA	methyl (r)-(6z,9z,12z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate
CCCC[C@@H](O)CO	7FB	(2r)-hexane-1,2-diol
OC(=O)c1ccc(cc1)C2=C(O)C(=O)c3cc(Cl)cc(Cl)c3O2	7FC	4-[6,8-bis(chloranyl)-3-oxidanyl-4-oxidanylidene-chromen-2-yl]benzoic acid
CCOC(=O)C=Cc1ccc(cc1)[C](=[C]2CC[CH2]CC2)c3ccc(O)cc3	7FD	ethyl 3-{4-[cyclohexylidene(4-hydroxyphenyl)methyl]phenyl}prop-2-enoate
Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CN4CCCC4)cc3)C(=O)c5ccc(O)cc5O	7FE	~{n}-[4-(2-chloranyl-5-methyl-pyrimidin-4-yl)phenyl]-2,4-bis(oxidanyl)-~{n}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
COC(=O)N1CCCc2cc(N)ccc12	7FF	methyl 6-azanyl-3,4-dihydro-2h-quinoline-1-carboxylate
CCOC(=O)C=Cc1ccc(cc1)[C](c2ccc(O)cc2)=[C]3C4C[CH2]CC3CCC4	7FG	ethyl 3-(4-{[(1s,5s)-bicyclo[3.3.1]nonan-9-ylidene](4-hydroxyphenyl)methyl}phenyl)prop-2-enoate
ON1C=C(C=CC1=S)C(F)(F)F	7FH	1-hydroxy-5-(trifluoromethyl)pyridine-2(1h)-thione
CC(C)CC[C@@H](O)[C@@H](O)C(O)=O	7FI	(2r,3r)-6-methyl-2,3-bis(oxidanyl)heptanoic acid
Oc1ccc(cc1)C(=C2Cc3ccccc3C2)c4ccc(O)cc4	7FJ	4,4'-[(1,3-dihydro-2h-inden-2-ylidene)methylene]diphenol
CN1CC/C=C/CCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O	7FK	15-chloro-16,18-dihydroxy-2-methyl-3,4,7,8,9,10,11,12-octahydrobenz[c][1]azacyclohexadecine-1,13(2h,14h)-dione
Oc1ccc(cc1)C(=C2CCCCCC2)c3ccc(O)cc3	7FL	4,4'-(cycloheptylidenemethylene)diphenol
C[S](=O)(=O)N1CCCCC(=O)[N@]2CCc3cc(Nc4ncc(c(NCc5cccnc15)n4)C(F)(F)F)ccc23	7FM	25-(methylsulfonyl)-8-(trifluoromethyl)-5,17,18,21,22,23,24,25-octahydro-12h-7,11-(azeno)-16,13-(metheno)pyrido[3,2-i]pyrrolo[1,2-q][1,3,7,11,17]pentaazacyclohenicosin-20(6h)-one
OC(=O)c1oc(cc1)C(O)=O	7FN	2,5 furan dicarboxylic acid
Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(I)cc4)c5ccc(O)cc5	7FO	4-iodophenyl (1s,2r,4s)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
CC(=O)Nc1ccc(O[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5)cc1	7FP	4-(acetylamino)phenyl (1s,2r,4s)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
COc1ccc(C[C@H]2C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)[C@H]2O)cc1	7FQ	(9beta,13alpha,14beta,16alpha,17alpha)-16-[(4-methoxyphenyl)methyl]estra-1,3,5(10)-triene-3,17-diol
CC(C)c1ccc(cc1)N=C2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C	7FR	(9beta,13alpha,17z)-17-{[4-(propan-2-yl)phenyl]imino}estra-1,3,5(10)-trien-3-ol
CC(C)c1ccc(N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1	7FS	(9beta,13alpha,17beta)-17-{[4-(propan-2-yl)phenyl]amino}estra-1(10),2,4-trien-3-ol
COc1c(C)cnc(Cn2cc(Cc3ccccc3)c4c(Cl)nc(N)nc24)c1C	7FT	4-chloranyl-7-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]-5-(phenylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
NNC(=O)c1ccc2nc(NN)sc2c1	7FU	2-hydrazino-1,3-benzothiazole-6-carbohydrazide
C[C@H]1CCc2cc(ccc2N1C(=O)c3ccc(O)cc3O)c4nc5ccccc5cc4C	7FV	[2,4-bis(oxidanyl)phenyl]-[(2~{s})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{h}-quinolin-1-yl]methanone
CN(Cc1ccc2nccnc2c1)C(=O)c3ccc(cc3)N(Cc4ccccc4)C(=O)c5ccc(O)cc5O	7FW	~{n}-[4-[methyl(quinoxalin-6-ylmethyl)carbamoyl]phenyl]-2,4-bis(oxidanyl)-~{n}-(phenylmethyl)benzamide
Oc1ccc(c(O)c1)C(=O)N2CC[C@H](n3nccc23)C(F)(F)F	7FX	[2,4-bis(oxidanyl)phenyl]-[(7~{s})-7-(trifluoromethyl)-6,7-dihydro-5~{h}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
O=C1CC=C(CC1=O)N[S](=O)(=O)c2ccc(cc2)c3ccccc3	7FY	~{n}-[4,5-bis(oxidanylidene)cyclohexen-1-yl]-4-phenyl-benzenesulfonamide
Cc1cc(cc(C)c1O)c2ccc3[C@@H](O)CCc3c2	7FZ	(1s)-5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1h-inden-1-ol
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]2O)c3ccc(O)cc3	7G0	(1s,3as,5s,7as)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1h-inden-1-ol
C[C@]12CC[C@@]3(CCc4cc(O)ccc34)C[C@@H]1CC[C@@H]2O	7G1	(1s,1's,3a's,7a's)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-diol
O/N=C/c1cc(ccc1O)c2ccc(O)c(F)c2	7G2	3-fluoro-3'-[(e)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol
O\N=C/c1cc(ccc1O)c2ccc(O)cc2	7G3	3-[(z)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol
[Ru].C1CCCC1.C2CCCC2	7G4	ruthenocene
Oc1ccc(cc1)C2=C(C[S](=O)(=O)C2)c3ccc(O)cc3	7G5	3,4-bis(4-hydroxyphenyl)-2,5-dihydro-1h-1lambda~6~-thiophene-1,1-dione
CN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5C=Cc6cc(cc(F)c6C5=O)C7CC7)c4CO)nc2	7G6	6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one
CN1CCC(CC1)c2ccc(NC3=CC(=NN(C)C3=O)c4ccnc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO)nc2	7G7	6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one
CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(c4)C(=O)NC)cc3)ncc2F)c1	7G8	4-[4-[[5-fluoranyl-4-[[3-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]phenoxy]-~{n}-methyl-pyridine-2-carboxamide
CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1	7G9	~{n}-[3-[[5-fluoranyl-2-[[4-(2-methoxyethoxy)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propanamide
CC(C)C[C@H](C)C(O)=O	7GA	2,4-dimethylpentanal
C/C=C/C(=O)N1CC[C@H](C1)N2C(=O)N(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25	7GB	6-azanyl-9-[(3~{r})-1-[(~{e})-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
Cc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2sccn2	7GC	4-methyl-n-(thiazol-2-ylcarbamoyl)benzenesulfonamide
Nc1cc(Cc2ccccc2)c3[nH]nnc3n1	7GD	7-benzyl-1h-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Cl[Ru-](Cl)(Cl)(Cl)(Cl)[n+]1[nH]c2ccccc2c1	7GE	pentakis(chloranyl)-(1~{h}-indazol-2-ium-2-yl)ruthenium(1-)
COC(=O)C(/CN)=C/1SCC(=O)N/1c2ccc(Br)cc2	7GF	methyl (2z)-3-azanyl-2-[3-(4-bromophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]propanoate
CCN(CC)\C=C/c1nc(Nc2ccccc2)nc3nc[nH]c13	7GG	6-[(~{z})-2-(diethylamino)ethenyl]-~{n}-phenyl-7~{h}-purin-2-amine
C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23	7GI	repotrectinib
CN(C)C(=O)c1cccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)c1	7GJ	3-[[6-(cyclohexylmethoxy)-7~{h}-purin-2-yl]amino]-~{n},~{n}-dimethyl-benzamide
N#Cc1ccnc2[nH]c(cc12)c3ccc(cc3)N4CCNCC4	7GK	2-[4-(piperazin-1-yl)phenyl]-1h-pyrrolo[2,3-b]pyridine-4-carbonitrile
CNc1cc(Nc2cc(C)cc(C)c2)nn3c(cnc13)C(N)=O	7GL	6-[(3,5-dimethylphenyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
CSc1ccc(O[C@]2(C)CCN(CC3CC3)C2)cc1	7GM	(3r)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine
CCOC(=O)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	7GP	n-[ethoxy(oxo)acetyl]-beta-d-glucopyranosylamine
Cc1ncn(n1)c2ccc(C(=O)N[C@@H]3[C@H]4CC[C@@H]3N(C4)c5ncc(Cl)c6c(N)noc56)c(Cl)c2	7GQ	n-[(1s,4s,7r)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1h-1,2,4-triazol-1-yl)benzamide
CC(C)C[C@H](NC(=O)CN[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O	7GR	(2~{s})-4-methyl-2-[2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]ethanoylamino]pentanoic acid
CCc1cc(O)c(F)cc1c2ccc3c(c2)n[nH]c3c4[nH]c5CN(CCc5n4)C(=O)c6cnc(cn6)N7CCCCC7	7GS	{2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2h-indazol-3-yl]-3,4,6,7-tetrahydro-5h-imidazo[4,5-c]pyridin-5-yl}[5-(piperidin-1-yl)pyrazin-2-yl]methanone
C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)N4CC[C@H](C4)[S](=O)(=O)c5ccccc5	7GT	{(3r,4r)-4-methyl-3-[methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}[(3r)-3-(phenylsulfonyl)pyrrolidin-1-yl]methanone
NC1=Nc2n(ccc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	7GU	7-deaza-2'-deoxyguanosine-5'-monophosphate
C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)N4CCCC4	7GV	{(3r,4r)-4-methyl-3-[methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}(pyrrolidin-1-yl)methanone
OC[C@@H]1O[C@@H](C(O)O)[C@H](O)[C@@H]1O	7GW	(2~{r},3~{r},4~{s},5~{s})-2-[bis(oxidanyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CCc1cc(O)ccc1c2ccc3c([nH]nc3C(=O)Nc4ccc(C)nc4)c2	7GX	6-(2-ethyl-4-hydroxyphenyl)-n-(6-methylpyridin-3-yl)-1h-indazole-3-carboxamide
CCc1cc(O)ccc1c2ccc3c([nH]nc3C(N)=O)c2	7GY	6-(2-ethyl-4-hydroxyphenyl)-1h-indazole-3-carboxamide
CCc1cc(O)ccc1c2ccc3c([nH]nc3c4[nH]c5ccccc5n4)c2	7GZ	4-[3-(1h-benzimidazol-2-yl)-1h-indazol-6-yl]-3-ethylphenol
CCNC(=O)C1=C(C)SC2=NC(=CC(=O)N12)Cn3nc(cc3Cl)C(F)(F)F	7H0	7-{[5-chloro-3-(trifluoromethyl)-1h-pyrazol-1-yl]methyl}-n-ethyl-2-methyl-5-oxo-5h-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
ONC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1	7H1	2,2,3,3,4,4,5,5,6,6,7,7-dodecakis(fluoranyl)-~{n}-oxidanyl-~{n}'-phenyl-octanediamide
CC1=C([C@@H]2C[C@H]2C#N)N3C(=O)C=C(Cn4nc(cc4Cl)C(F)(F)F)N=C3C=C1	7H2	(1r,2r)-2-(2-{[5-chloro-3-(trifluoromethyl)-1h-pyrazol-1-yl]methyl}-7-methyl-4-oxo-4h-pyrido[1,2-a]pyrimidin-6-yl)cyclopropane-1-carbonitrile
NC1=N[C@]2(OCC[C@H]2CS1)c3cc(NC(=O)c4ccc(Br)cn4)ccc3F	7H3	n-{3-[(4ar,7ar)-2-amino-4,4a,5,6-tetrahydro-7ah-furo[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-bromopyridine-2-carboxamide
CCC(=O)N1C[C@@H](CC[C@@H]1C)Nc2ncnc3[nH]ccc23	7H4	1-{(2s,5r)-2-methyl-5-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one
C[S](=O)(=O)c1cccc(c1)c2cc(Cl)ccc2[C@@H](Oc3cc(nc(N)n3)N4CCC5(CC4)CN[C@@H](C5)C(O)=O)C(F)(F)F	7H5	(3s)-8-(2-amino-6-{(1r)-1-[5-chloro-3'-(methylsulfonyl)[1,1'-biphenyl]-2-yl]-2,2,2-trifluoroethoxy}pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CC(C)[C@@H]1CC[C@H](C(O)=O)[C@]12CC=C(C)[C@@H](O)C2	7H6	(1s,4s,5s,9s)-9-hydroxy-8-methyl-4-(propan-2-yl)spiro[4.5]dec-7-ene-1-carboxylic acid
C[C@H](Nc1nn2c(C)nnc2c3ccccc13)[C@@H](N(C)C)c4ccccc4	7H7	(1s,2s)-n~1~,n~1~-dimethyl-n~2~-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-1-phenylpropane-1,2-diamine
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[C@H](C[NH2+]1)CN5CCCC5=O	7H8	1-[[(2~{r},5~{r})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{h}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-2-one
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@H](C[NH2+]1)CN5CCOC[C@H]5C	7H9	1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{h}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{r},5~{r})-5-methyl-2-[[(3~{r})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone
COC(=O)N(CC(O)=O)Cc1cccc(OCc2nc(oc2C)c3ccc(Cl)cc3)c1	7HA	n-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-n-(methoxycarbonyl)glycine
CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]13C(=O)Nc4cc(Cl)ccc34)C(=O)N[C@@H]5CC[C@@H](O)CC5	7HC	(2's,3r,4's,5'r)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-n-(trans-4-hydroxycyclohexyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
Cn1cc(c(C)n1)c2[nH]c3c(ncc(Cl)c3c4cnn(Cc5cc(C)on5)c4)n2	7HD	3-((4-(6-chloro-2-(1,3-dimethyl-1h-pyrazol-4-yl)-3h-imidazo[4,5-b]pyridin-7-yl)-1h-pyrazol-1-yl)methyl)-5-methylisoxazole
Cc1c(C)c2C=C3[N@@]4C(=Cc5n6c(C=C7[N@@]8C(=Cc1n2[Fe@]468)C(=C7C=C)C)c(C)c5C=C)C(=C3CCC(O)=O)C	7HE	7-methyl-7-depropionatehemin
CCOc1nn(c2ccccc2)c(NC(=O)N[C@@H]3CN(CCOC)C[C@H]3c4ccc(F)c(F)c4)c1C	7HF	1-[(3s,4r)-4-[3,4-bis(fluoranyl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-ethoxy-4-methyl-2-phenyl-pyrazol-3-yl)urea
CO[C@H]1/C=C/C=C/CCOC(=O)[C@@H]2CCC[N@](N2)C(=O)[C@H](Cc3cccc(O)c3)NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](OC)[C@H]1C)C(C)C	7HG	3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
OC(=O)CNC(=O)c1ccc(OCc2ccc(Cl)cc2)c(NC(=O)c3ccccc3)c1	7HH	n-{3-[(benzenecarbonyl)amino]-4-[(4-chlorophenyl)methoxy]benzene-1-carbonyl}glycine
CCc1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c2CCCCCc2c1C(=O)Nc3ccc(cc3)c4ccccc4	7HI	(3r,5r)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-tetrahydrocyclohepta[b]pyrrol-1(4h)-yl]-3,5-dihydroxyheptanoic acid
CCN(CC)C(=O)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NCc3cccc4ccccc34	7HJ	n,n-diethyl-n~2~-[(2e)-3-phenylprop-2-enoyl]-l-asparaginyl-4-fluoro-n-[(naphthalen-1-yl)methyl]-l-phenylalaninamide
COC(=O)Cc1ccc2Nc3cc(Nc4ccncc4)ccc3C(=O)Nc2c1	7HK	methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5h-dibenzo[b,e][1,4]diazepin-8-yl]acetate
OC(=O)c1cccc(OCc2ccc(Cl)cc2)c1NC(=O)c3ccccc3	7HL	2-[(benzenecarbonyl)amino]-3-[(4-chlorophenyl)methoxy]benzoic acid
OC(=O)c1cccc(OCc2ccc(Cl)cc2)c1N3Cc4ccccc4C3=O	7HM	3-[(4-chlorophenyl)methoxy]-2-(1-oxo-1,3-dihydro-2h-isoindol-2-yl)benzoic acid
OC(=O)c1ccc(O)c(O)c1Cc2c(F)c(F)c(F)c(F)c2F	7HN	3,4-dihydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methyl]benzoic acid
OC(=O)COc1ccccc1C(=O)Nc2c(OCc3ccc(Cl)cc3)cccc2C(O)=O	7HO	2-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-3-[(4-chlorophenyl)methoxy]benzoic acid
Oc1ncnc2cn[nH]c12	7HP	7-hydroxy-pyrazolo[4,3-d]pyrimidine
OCn1cnc2ccccc12	7HQ	benzimidazol-1-ylmethanol
CCc1nc2ccc(cn2c1N(C)c3scc(n3)c4ccc(F)cc4)C5CCN(CC5)[S](=O)(=O)CCCN(C)C	7HR	~{n}-[6-[1-[3-(dimethylamino)propylsulfonyl]piperidin-4-yl]-2-ethyl-imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-~{n}-methyl-1,3-thiazol-2-amine
CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C=O	7HS	(s)-2-acetamido-6-amino-n-((s)-5-guanidino-1-oxopentan-2-yl)hexanamide
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23)[C@H](C[NH2+]1)Cn5cc(C)cn5	7HT	1-[3,3-dimethyl-6-(phenylmethyl)-2~{h}-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2~{r},5~{r})-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone
COC[C@H]1C[NH2+][C@H](C)CN1CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23	7HU	1-[3,3-dimethyl-6-(phenylmethyl)-2~{h}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{r},5~{r})-2-(methoxymethyl)-5-methyl-piperazin-4-ium-1-yl]ethanone
O[S](=O)(=O)CCNCc1ccc(Cl)c(Cl)c1	7HV	2-[(3,4-dichlorobenzyl)amino]ethanesulfonic acid
CC[C@@H](O)[C@H](O)C\C=C/C/C=C\C\C=C/C\C=C/C\C=C/CCC(O)=O	7HW	(4z,7z,10z,13z,16z,19r,20r)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid
Oc1ncnc2[nH]ccc12	7HX	7h-pyrrolo[2,3-d]pyrimidin-4-ol
CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23	7HY	n,n-diethyl-n~2~-(3-phenylpropanoyl)-l-asparaginyl-n-[(naphthalen-1-yl)methyl]-l-alaninamide
COC[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc2cccc3ccccc23	7HZ	n-tert-butoxy-n~2~-(5-methyl-1,2-oxazole-3-carbonyl)-l-asparaginyl-o-methyl-n-[(naphthalen-1-yl)methyl]-l-serinamide
CC\C(c1ccc(F)cc1Cl)=C(c2ccc(\C=C\C(O)=O)cc2)/c3ccc4n[nH]cc4c3	7I0	(2e)-3-{4-[(1e)-2-(2-chloro-4-fluorophenyl)-1-(2h-indazol-5-yl)but-1-en-1-yl]phenyl}prop-2-enoic acid
Cc1c(oc2cccc(OC3CCNCC3)c12)C(=O)NCc4cccc5ccccc45	7I1	3-methyl-n-(naphthalen-1-ylmethyl)-4-piperidin-4-yloxy-1-benzofuran-2-carboxamide
NC(=N)n1cc2cccc(c2n1)[N+]([O-])=O	7I2	7-nitroindazole-2-carboxamidine
CC(C)CC\C(O)=C(O)/C(O)=O	7I3	(z)-6-methyl-2,3-bis(oxidanyl)hept-2-enoic acid
CC(C)Cc1ccc(cc1)c2onc(n2)c3ccc(CN4CC(C4)C(O)=O)c(F)c3	7I4	1-[[2-fluoranyl-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
OC(=O)/C=C/c1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5	7I5	(2e)-3-(4-{[(1s,2r,4s,5s,6s)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoic acid
CSCC[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N2CCC[C@@H]2c3ccccc3SC	7I6	1-(4-aminobenzyl)-3-[(2s)-4-(methylsulfanyl)-1-{(2r)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-1-oxobutan-2-yl]urea
SCCC(=O)NCCOCCOCCOCCNC=O	7I7	n-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethyl]-3-sulfanyl-propanamide
O[C@H]1[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O[P](O)(O)=O	7I8	dl-6-deoxy-6-phosphoryloxymethyl-scyllo-inositol 1,2,4-trisphosphate
COc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[C@H]2C[C@H]3O[C@@H]2C(=C3c4ccc(O)cc4)c5ccc(OCCCCN6CCCCC6)cc5	7I9	(1r,2s,4r,5r,6r)-5-(4-hydroxyphenyl)-n-(4-methoxyphenyl)-6-(4-propoxyphenyl)-n-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide
OC(=O)CSC1=NC(=CC(=O)N1)c2ccccc2	7IA	[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetic acid
Nc1ccc(CCCC(O)=O)c2ccc(nc12)C(O)=O	7IB	8-azanyl-5-(4-oxidanyl-4-oxidanylidene-butyl)quinoline-2-carboxylic acid
Cc1ccc2c([nH]c(c3ccccc3)c2[C@@H](C[N+]([O-])=O)c4sccc4)c1	7IC	6-methyl-3-[(1s)-2-nitro-1-thiophen-2-yl-ethyl]-2-phenyl-1h-indole
N[C@@H](CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O	7ID	(2~{s})-4-[[(2~{s})-5-[[azanyl($l^{4}-azanylidene)methyl]amino]-1-$l^{1}-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-2-$l^{2}-azanyl-4-oxidanylidene-butanoic acid
FC(F)CN(Cc1ccc(Cl)nc1)C2=CC(=O)OC2	7IE	flupyradifurone
COCCNc1cc(NC(=O)N2CCCc3ccc(nc23)C(=O)C(F)(F)F)ncc1CN	7IF	n-[5-(aminomethyl)-4-(2-methoxyethylamino)pyridin-2-yl]-7-[2,2,2-tris(fluoranyl)ethanoyl]-3,4-dihydro-2h-1,8-naphthyridine-1-carboxamide
CCc1nc(N)nc(N)c1c2ccc(NCc3cc(F)cc(F)c3)cc2	7IG	5-{4-[(3,5-difluorobenzyl)amino]phenyl}-6-ethylpyrimidine-2,4-diamine
CC(C)[C@@H]1CNC(=O)c2cc(nn12)c3ccnc(NC(=O)C4CC4)c3	7IH	n-{4-[(7r,8r)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide
C[C@@H](c1ccc(nc1)C(F)(F)F)[S@@](C)(=O)=NC#N	7II	sulfoxaflor
Oc1ccc2c(OC(=O)c3c2oc4ccc(O)c(CN5CCCCC5)c34)c1	7IJ	3,8-bis(oxidanyl)-7-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one
CC(C)[C@@H]1CNC(=O)c2cc(nn12)N3CCOC[C@H]3C	7IK	(7r,8r)-2-[(3r)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5h)-one
CC(C)(C)NC(=O)[C@H](N(c1ccc(cc1)C(C)(C)C)C(=O)c2[nH]cnc2)c3cccnc3	7IL	n-[(1r)-2-(tert-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-n-(4-tert-butylphenyl)-1h-imidazole-5-carboxamide
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)[C@@H](C)O)[C@H](C)O)[C@@H](O)CCO	7IM	n-[(2s)-3-{[(1s)-1-carboxy-2-phenylethyl]amino}-2-methyl-3-oxopropanoyl]-l-threonyl-n-[(3s,4s)-1,3-dihydroxy-6-methylheptan-4-yl]-l-allothreoninamide
NC(=N)c1ccc(CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)N[S](=O)(=O)Cc2ccccc2)cc1	7IN	n-(benzylsulfonyl)seryl-n~1~-{4-[(z)-amino(imino)methyl]benzyl}serinamide
C1CN(CCN1)c2ccc(cc2)c3cnc4c(occ4c5ccnc6ccccc56)c3	7IO	6-(4-piperazin-1-ylphenyl)-3-quinolin-4-yl-furo[3,2-b]pyridine
COc1cccc(c1)c2cccc(CCc3cccc(N)n3)c2	7IP	6-[2-(3'-methoxybiphenyl-3-yl)ethyl]pyridin-2-amine
C[C@@H]1COCCN1c2cc3n(n2)[C@@H]4CCC[C@@H]4NC3=O	7IQ	(5as,8ar,9s)-2-[(3r)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4h-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one
CN1CCOCCOCCOC/C=C/c2cnc3NC(=O)[C@]4(Cc5cc(cnc5C4)C(=O)N[C@H](Cc6cc(C)c7[nH]ncc7c6)C1=O)c3c2	7IR	(1s,10r,23e)-12-methyl-10-[(7-methyl-1h-indazol-5-yl)methyl]-15,18,21-trioxa-5,9,12,27,29-pentazapentacyclo[23.5.2.11,4.13,7.028,31]tetratriaconta-3(33),4,6,23,25(32),26,28(31)-heptaene-8,11,30-trione
FC(F)(F)c1cccc(c1)C(=O)Nc2ccc(Nc3ccc(Cl)nn3)cc2	7IS	n-[4-[(6-chloranylpyridazin-3-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)[C@H](CC[C@H](O)CO)c2c1	7IT	n~1~-{(1r,2r,3s)-2-(carbamimidamidomethyl)-3-[(3s)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1h-inden-1-yl}-n~2~-(4-chloro-3-fluorophenyl)ethanediamide
CN1CCOCCOC/C=C/c2cnc3NC(=O)[C@]4(Cc5cc(cnc5C4)C(=O)N[C@H](Cc6coc7ccccc67)C1=O)c3c2	7IU	(1s,20e)-10-(benzofuran-3-ylmethyl)-12-methyl-15,18-dioxa-5,9,12,24,26-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3(30),4,6,20,22(29),23,25(28)-heptaene-8,11,27-trione
Clc1ccc(NC(=O)COCc2ccccc2)cc1	7IV	~{n}-(4-chlorophenyl)-2-phenylmethoxy-ethanamide
CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)[C@H](CC[C@@H](O)CO)c2c1	7IW	n~1~-{(1r,2r,3s)-2-(carbamimidamidomethyl)-3-[(3r)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1h-inden-1-yl}-n~2~-(4-chloro-3-fluorophenyl)ethanediamide
COc1cc(nnc1OC)c2ccc(CN[C@H]3C[C@@H](O)[C@H](C3)N(C)c4ncnc5sc(CC(F)(F)F)cc45)cc2	7IX	(1r,2s,4r)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-[methyl-[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
COCC(=O)Nc1ccc(Cl)c(N)c1	7IY	~{n}-(3-azanyl-4-chloranyl-phenyl)-2-methoxy-ethanamide
CN1CCC[C@H]1COc2nc(N3CCNCC3)c4cnc(c(F)c4n2)c5cccc6cccc(Cl)c56	7IZ	7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2s)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine
COC[C@H](NC(=O)[C@H](CC(=O)N1CCCCC1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34	7J0	(2~{s})-~{n}-[(2~{s})-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-4-oxidanylidene-2-(3-phenylpropanoylamino)-4-piperidin-1-yl-butanamide
COC[C@H](NC(=O)[C@H](CC(=O)n1cccc1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34	7J1	(2s)-n-{(2s)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(1h-pyrrol-1-yl)butanamide (non-preferred name)
CC(C)[C@H]1COC(=O)N1c2ccnc(N[C@@H](C)c3ncc(cn3)c4ccc(F)c(C)c4)n2	7J2	(4s)-3-[2-({(1s)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl}amino)pyrimidin-4-yl]-4-(propan-2-yl)-1,3-oxazolidin-2-one
N[C@@H](CC(=O)N1CCCCC1)C(O)=O	7J3	(2s)-2-amino-4-oxo-4-(piperidin-1-yl)butanoic acid
CC(C)(C)ONC(=O)C[C@H](N)C(O)=O	7J4	n-tert-butoxy-l-asparagine
CCO/N=C/c1ccc(OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(c3)C(N)=O)cc1	7J5	4-[3-[(3s)-5-[4-[(e)-ethoxyiminomethyl]phenoxy]-3-methyl-pentyl]-2-oxidanylidene-imidazolidin-1-yl]pyridine-2-carboxamide
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[C@H](C[NH2+]1)C(=O)N5CCOCC5	7J6	1-[3,3-dimethyl-6-(phenylmethyl)-2~{h}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{r},5~{r})-5-methyl-2-morpholin-4-ylcarbonyl-piperazin-4-ium-1-yl]ethanone
Cc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O)c(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O	7J8	3-[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-3-(3-hydroxy-3-oxopropyl)-5-methyl-1~{h}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{h}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{h}-pyrrol-2-yl]methyl]-1~{h}-pyrrol-3-yl]propanoic acid
OC(=O)CCCCCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5	7J9	6-{4-[(1s,4s,6r)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}hexanoic acid
CC\C=C/C[C@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(O)=O	7JA	n-({(1r,2s)-3-oxo-2-[(2z)-pent-2-en-1-yl]cyclopentyl}acetyl)-l-isoleucine
CC(C)(C)N[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1	7JB	~{n}-~{tert}-butyl-9,10-bis(oxidanylidene)anthracene-2-sulfonamide
CN1C(=O)N(Cc2sc(C)nc2)C(=O)c3cc(ccc13)[S](=O)(=O)NC4(C)CC4	7JC	1-methyl-~{n}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide
Oc1cc(cc2C(=O)NC=Nc12)c3ccc(F)cc3	7JD	6-(4-fluorophenyl)-8-oxidanyl-3~{h}-quinazolin-4-one
Cn1ncc2cc(ccc12)[C@H](O)c3cccc(CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)c3	7JE	5-(4-fluorophenyl)-~{n}-[[3-[(~{r})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide
Oc1c(F)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c4C(=O)NC=Nc14	7JF	7-fluoranyl-5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{h}-quinazolin-4-one
Oc1cc(c2ccc(F)cc2)c(c3ccc(F)cc3)c4C(=O)NC=Nc14	7JG	5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{h}-quinazolin-4-one
Cc1sc(c(C)n1)c2cc(O)c3N=CNC(=O)c3c2	7JH	6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-oxidanyl-3~{h}-quinazolin-4-one
CC1=CC=CN2C(=O)C(=C([O-])[N+](=C12)Cc3sc(Cl)nc3)c4cc(Cl)cc(Cl)c4	7JI	3-[3,5-bis(chloranyl)phenyl]-1-[(2-chloranyl-1,3-thiazol-5-yl)methyl]-9-methyl-pyrido[1,2-a]pyrimidine-2,4-dione
Oc1cc(c(Cl)c2C(=O)NC=Nc12)c3ccc(F)cc3	7JJ	5-chloranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{h}-quinazolin-4-one
CN1CCN(CC1)C(=O)c2sc(c(C)c2)c3cc(O)c4N=CNC(=O)c4c3	7JK	6-[3-methyl-5-(4-methylpiperazin-1-yl)carbonyl-thiophen-2-yl]-8-oxidanyl-3~{h}-quinazolin-4-one
Oc1cc(Br)cc2C(=O)NC=Nc12	7JL	6-bromanyl-8-oxidanyl-3~{h}-quinazolin-4-one
Cc1ncccc1c2cc(O)c3N=CNC(=O)c3c2	7JM	6-(2-methylpyridin-3-yl)-8-oxidanyl-3~{h}-quinazolin-4-one
CNc1ncnc2n(cnc12)[C@@H]3O[C@@H](C[C@H]3O)[C@@H]4C[C@H]4CNC(=O)c5cc(cc(O)c5O)c6ccc(F)cc6	7JN	4'-fluoro-4,5-dihydroxy-n-{[(1r,2r)-2-{(2s,4r,5r)-4-hydroxy-5-[6-(methylamino)-9h-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide
C[C@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)NC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5	7JO	n-[1-[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Oc1cc(cc2C(=O)N(CCCCCn3ccc4cnccc34)C=Nc12)c5ccc(F)cc5	7JP	6-(4-fluorophenyl)-8-oxidanyl-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one
Oc1cc(cc2cncnc12)c3ccc(F)cc3	7JQ	6-(4-fluorophenyl)quinazolin-8-ol
CN1C=C(C=C(O)C1=O)c2ccccc2	7JR	1-methyl-3-oxidanyl-5-phenyl-pyridin-2-one
Oc1cc(cc2cccnc12)c3ccc(F)cc3	7JS	6-(4-fluorophenyl)quinolin-8-ol
ONC(=O)C[C@@H](CC1CCCC1)c2onc(Cc3ccc4OCOc4c3)n2	7JT	(3r)-3-{3-[(2h-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl}-4-cyclopentyl-n-hydroxybutanamide
Oc1c(F)c(cc2C(=O)NC=Nc12)c3ccc(F)cc3	7JU	7-fluoranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{h}-quinazolin-4-one
COCc1ccccc1c2cc(O)c3NC=NC(=O)c3c2	7JV	6-[2-(methoxymethyl)phenyl]-8-oxidanyl-1~{h}-quinazolin-4-one
Oc1cc(cc2nccnc12)c3ccc(F)cc3	7JW	7-(4-fluorophenyl)quinoxalin-5-ol
Oc1cc(Br)cc2cc(Cl)cnc12	7JX	6-bromanyl-3-chloranyl-quinolin-8-ol
OC(=O)CCCCCCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5	7JY	7-{4-[(1s,4s,6r)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}heptanoic acid
OC[C@H]1O[C@@H](O)C(F)(F)[C@@H](O)[C@H]1O	7JZ	2-deoxy-2,2-difluoro-beta-d-lyxo-hexopyranose
CC(C)C[C@H](NC(=O)[C@H](CN)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O	7K0	(2~{s})-2-[[(2~{s})-3-azanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]-4-methyl-pentanoic acid
Cc1ccc(c2[nH]c3ncccc3c2CCC(=O)N4CCOC[C@H]4c5[nH]c6ccccc6n5)c(c1)c7ccccc7	7K1	1-[(3~{r})-3-(1~{h}-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenyl-phenyl)-1~{h}-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one
OC[C@H]1O[C@H](SC[C@H]2CNC[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	7K2	[(3s,4r,5r)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-alpha-d-mannopyranoside
OC[C@H]1O[C@H](S)[C@@H](O)[C@@H](O)[C@@H]1O	7K3	1-thio-alpha-d-mannopyranose
C[C@@]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3	7K4	2-fluoranyl-5-[2-[(4~{s})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile
OC(=O)CCCCCCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5	7K6	7-{4-[(1s,4s,6r)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}heptanoic acid
C[C@@H]1C[NH2+]CCCN1[S](=O)(=O)c2cccc3cnccc23	7K7	5-[[(2~{r})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline
O\N=C\1CCN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N\1	7K8	[(2~{r},3~{s},5~{r})-5-[(4~{e})-4-hydroxyimino-2-oxidanylidene-1,3-diazinan-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Oc1cccc(C(=O)NCCCN(CCCCN(CCCNC(=O)c2cccc(O)c2O)C(=O)c3cccc(O)c3O)C(=O)c4cccc(O)c4O)c1O	7K9	n,n'-(butane-1,4-diyl)bis(n-{3-[(2,3-dihydroxybenzene-1-carbonyl)amino]propyl}-2,3-dihydroxybenzamide)
C[C@H](Nc1ncnc(N)c1C#N)C2=Nn3cccc3C(=O)N2c4ccccc4	7KA	4-azanyl-6-[[(1~{s})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
Cc1cncc2cccc(c12)[S](=O)(=O)N3CCCNCC3	7KB	5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline
CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c5ccccc5	7KC	pf-3758309
CNC(=O)c1ccc(Nc2ncc(c(NCc3nccnc3N(C)[S](C)(=O)=O)n2)C(F)(F)F)cc1	7KD	~{n}-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
OCCCc1onc(n1)c2ccc(Cl)cc2	7KE	3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nc4CNC(=O)c24)c1	7KF	2-{[(1r,2s)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]-6,7-dihydro-5h-pyrrolo[3,4-d]pyrimidin-5-one
Cn1cc(cn1)c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c4CNC(=O)c24	7KG	6-{[(1r,2s)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1h-pyrazol-4-yl)-1,2-dihydro-3h-pyrrolo[3,4-c]pyridin-3-one
N=Cc1nc(nc(n1)N(Cc2cn3ccccc3n2)C4CCCC4)N5CCOCC5	7KH	~{n}-cyclopentyl-~{n}-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(iminomethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CCC1=C(CC)C2=CC3=[N@@+]4C(=[O+]c5n6c(C=C7C(=C(CC)C8=[N@+]7[Co@@]46[N@]2C1=C8)CC)c(CC)c5CC)C(=C3CC)CC	7KI	co-5-octaethyloxaporphyrinium cation
COc1ccc(CN2C=Nc3sc4C[C@@H](CCc4c3C2=O)NCc5c(C)onc5C)c6ccccc16	7KJ	(7~{r})-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-[(4-methoxynaphthalen-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Fc1cc(c(F)cc1Br)[S](=O)(=O)Nc2cc(Cl)c(Oc3cnc4ccccc4c3)c(Cl)c2	7KK	4-bromo-n-{3,5-dichloro-4-[(quinolin-3-yl)oxy]phenyl}-2,5-difluorobenzene-1-sulfonamide
OC(=O)C=Cc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5	7KL	3-{4-[(1s,4s,6r)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}prop-2-enoic acid
Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)c3ccccc3	7KM	4-fluoro-5-methyl-n'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
[N-]=Cc1nc(nc(n1)N(Cc2cnccn2)C3CCCC3)N4CCOCC4	7KN	[4-[cyclopentyl(pyrazin-2-ylmethyl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methylideneazanide
Nc1nc(Cl)cc(n1)N(Cc2cccnc2)Cc3cccnc3	7KO	6-chloro-n~4~,n~4~-bis[(pyridin-3-yl)methyl]pyrimidine-2,4-diamine
OC[C@H]1O[C@H](Oc2cc(O)cc(\C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	7KP	(2~{r},3~{s},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-6-[3-[(~{e})-2-(4-hydroxyphenyl)ethenyl]-5-oxidanyl-phenoxy]oxane-3,4 ,5-triol
CN1Cc2cc(NC(=O)OCCc3cccc(c3)[C@@H](Nc4ccc5c(N)nccc5c4)C1=O)ccc2[S](=O)(=O)C6CC6	7KQ	(5r)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione
CN1Cc2cc(NC(=O)CCc3cccc(c3)[C@@H](Nc4ccc5c(N)nccc5c4)C1=O)ccc2[S](=O)(=O)C6CC6	7KR	(11r)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
C[C@@H]1CC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c5ccc(OCC(F)F)c1c5)c2)[S](=O)(=O)C6CC6	7KS	(5r,11r)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
CN[S](=O)(=O)c1c(C)cc(C)cc1C	7KT	~{n},2,4,6-tetramethylbenzenesulfonamide
CCC(=O)N1CCC[C@H](C1)Nc2ncnc3[nH]ccc23	7KU	1-{(3r)-3-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one
CCC(=O)N1CC[C@H]2CCN([C@H]2C1)c3ncnc4[nH]ccc34	7KV	1-[(3ar,7ar)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-6h-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one
[nH]1cc(c2ccnc(Nc3ccccc3)n2)c(n1)c4ccccc4	7KW	n-phenyl-4-(5-phenyl-1h-pyrazol-4-yl)pyrimidin-2-amine
CCC(=O)Nc1cccc(c1)c2ncnc3[nH]ccc23	7KX	n-[3-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide
COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccc(Br)cc3	7KY	methyl 2-(2-{1-[(4-bromophenyl)methyl]-1h-imidazol-2-yl}ethyl)-3-chloro-4,6-dihydroxybenzoate
CCCCCCNc1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1	7KZ	n4-(1-methylpiperidin-4-yl)-n2-hexyl-6,7-dimethoxyquinazoline-2,4-diamine
CC(=O)Nc1nn2cc(ccc2n1)c3cncc(c3)[S](C)(=O)=O	7L0	n-[6-(5-methylsulfonylpyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanamide
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O[P](O)(O)=O)[C@@H]1O)n2cnc3c(N)ncnc23	7L1	s-{(3s,5r,9r)-1-[(2r,3r,4r,5r)-5-(6-amino-9h-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate
C[n+]1cn([C@@H]2O[C@H](CO[P](O)(=O)O[P@](S)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)N=C(N)Nc45)[C@H]6OC(C)(C)O[C@@H]26)c7N=C(N)NC(=O)c17	7L2	[[[(3~{a}~{r},4~{r},6~{r},6~{a}~{r})-4-(2-azanyl-7-methyl-6-oxidanylidene-1~{h}-purin-7-ium-9-yl)-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-3~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
CN1N=C(SC1=N[S](=O)(=O)c2ccc(cc2)C(C)(C)C)[S](N)(=O)=O	7L3	(5z)-5-{[(4-tert-butylphenyl)sulfonyl]imino}-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide
Oc1cc(nc2ccccc12)c3ccccc3	7L4	2-phenylquinolin-4-ol
Cn1nc(C)c(N(C(F)F)[S](=O)(=O)c2c(Cl)cc(CCCC3CCNCC3)cc2Cl)c1C	7L5	2,6-dichloro-n-(difluoromethyl)-4-[3-(piperidin-4-yl)propyl]-n-(1,3,5-trimethyl-1h-pyrazol-4-yl)benzenesulfonamide
COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N4CCOCC4	7L6	6,7-dimethoxy-n-(1-methylpiperidin-4-yl)-2-(morpholin-4-yl)quinazolin-4-amine
COC(=O)/C(C#N)=C/1SCC(=O)N/1c2ccccc2F	7L7	methyl (2~{z})-2-cyano-2-[3-(2-fluorophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]ethanoate
CN1CCC[C@H]1COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c5cnc(c(F)c5n2)c6cc(O)cc7ccccc67	7L8	4-(4-[(1r,5s)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2s)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
OC(=O)c1cccc(c1)c2cc(ncc2C(O)=O)C(O)=O	7L9	4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid
CN[C@@H](C)C/C=C/c1cncc(Oc2ccccc2)c1	7LB	(e,2s)-n-methyl-5-(5-phenoxy-3-pyridyl)pent-4-en-2-amine
CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34	7LD	(8alpha)-n,n-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide
CC\C=C/C[C@@H](O)[C@H](O)C/C=C\C\C=C/C\C=C/CCCC(O)=O	7LE	(5z,8z,11z,14r,15r,17z)-14,15-dihydroxyicosa-5,8,11,17-tetraenoic acid
Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(F)cc4	7LF	1-(4-fluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium
CCCCCCN([C@H](C[C@@H](OC(C)=O)c1scc(n1)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc2ccc(F)cc2)C(C)C)C(=O)[C@@H](NC(=O)[C@H]3CCCCN3C)[C@@H](C)CC	7LG	(2~{s},4~{r})-4-[[2-[(1~{r},3~{r})-1-acetyloxy-3-[hexyl-[(2~{s},3~{s})-3-methyl-2-[[(2~{r})-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-4-methyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]-5-(4-fluorophenyl)-2-methyl-pentanoic acid
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)CCc2ccc(O)c(O)c2)[C@H]1O)C(O)=O	7LH	(1r,3r,4s,5r)-3-[3-[3,4-bis(oxidanyl)phenyl]propanoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid
CC(C)Oc1cccc(\C=C2/SC(=O)NC2=O)c1N3CCC[C@@H](N)C3	7LI	(5z)-5-{2-[(3r)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione
Cn1c(cc2c(ccnc12)C#N)c3ccc(cc3)N4CCNCC4	7LK	1-methyl-2-[4-(piperazin-1-yl)phenyl]-1h-pyrrolo[2,3-b]pyridine-4-carbonitrile
Oc1ccccc1C(=O)N\N=C/c2c(O)ccc3ccccc23	7LL	2-hydroxy-n'-[(z)-(2-hydroxynaphthalen-1-yl)methylidene]benzohydrazide
CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCc2ccccc2	7LM	n-[(2s,3s,4r)-1-(alpha-d-galactopyranosyloxy)-3,4-dihydroxy-16-phenylhexadecan-2-yl]octanamide
NC[C@@H](COCc1cccc(c1)N=C(N)c2sccc2)OCc3cccc(NC(=N)c4sccc4)c3	7LN	n,n''-{[(2s)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P@]([SeH])(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)O[C@H]1n5c[n+](C)c6c(O)nc(N)nc56	7LO	[[[(2~{r},3~{r},4~{r},5~{r})-5-(2-azanyl-7-methyl-6-oxidanyl-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-selanyl-phosphoryl] [(2~{r},3~{s},4~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc2ccccc2	7LP	(5r,6s,7s)-5,6-dihydroxy-7-(octanoylamino)-n-(6-phenylhexyl)-8-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]oxy}octanamide
OC[C@H]1CC=C[C@@H](O)[C@@H]1O	7LQ	(1~{r},2~{r},6~{r})-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol
C[S](=O)(=O)N(CC(N)=O)c1cc(Cl)cc(CC(=O)Nc2ccc3nc(N)[nH]c3c2)c1	7LR	n-(2-amino-1h-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-5-chlorophenyl]acetamide
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=CC(=NC2=O)Nc3ccc4Nc5ccccc5C(=O)c4c3	7LS	2-[[1-[(2~{r},3~{r},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]amino]-10~{h}-acridin-9-one
CN1CCCN[C@H](CC(=O)N[C@H]2CCc3ccccc3[N@@](CC(=O)N[C@@H](CC1=O)Cc4ccc(Cl)c(CCc5ccccc5)c4)C2=O)Cc6ccc(Cl)cc6	7LT	(5~{r},13~{s},17~{s})-5-[[4-chloranyl-3-(2-phenylethyl)phenyl]methyl]-13-[(4-chlorophenyl)methyl]-8-methyl-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20(25),21,23-triene-3,7,15,26-tetrone
Oc1ccc(cc1O)C2=CC(=O)c3c(O)cc(Cl)cc3O2	7LU	2-[3,4-bis(oxidanyl)phenyl]-7-chloranyl-5-oxidanyl-chromen-4-one
CN(C)C[C@H]1CC[C@@H](CC1)N2C(=O)N(C)Cc3cnc4ccc(nc4c23)c5cc(Cl)c(O)c(Cl)c5	7LV	9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3-methyl-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2(1h)-one
CN1CCCN[C@H](CC(=O)N[C@H]2CCc3ccccc3[N@@](CC(=O)N[C@@H](CC1=O)Cc4ccc(Cl)c(Cl)c4)C2=O)Cc5ccc(cc5)[S](C)(=O)=O	7LW	(5~{r},13~{s},17~{s})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone
CCOc1ccc(cc1OC)[C@@H](Nc2ccc3cnccc3c2)C(O)=O	7LX	(2~{r})-2-(4-ethoxy-3-methoxy-phenyl)-2-(isoquinolin-6-ylamino)ethanoic acid
O=C(Nc1ccc2CCNCCc2c1)c3ccc(cc3OCc4ccccc4)c5c[nH]nc5	7LY	2-(benzyloxy)-4-(1h-pyrazol-4-yl)-n-(2,3,4,5-tetrahydro-1h-3-benzazepin-7-yl)benzamide
C[C@H]1CC[C@@H](O)[C@H](C)[C@@H](OC(=O)\C=C/C=C/[C@@H](C)[C@@H](O)C[C@H](O)\C=C/[C@H](C)[C@H](O)[C@@H](C)C1)[C@@H](C)\C=C/C=C	7LZ	(3~{z},5~{e},7~{r},8~{s},10~{s},11~{z},13~{s},14~{r},15~{s},17~{s},20~{r},21~{s},22~{s})-22-[(2~{s},3~{z})-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-8,10,14,20-tetrakis(oxidanyl)-1-oxacyclodocosa-3,5,11-trien-2-one
Brc1cc2[nH]nnc2cc1Br	7M0	5,6-dibromobenzotriazole
Oc1ccc(cc1)c2ccc(cc2c3ccc(O)cc3)[S](=O)(=O)Oc4ccccc4	7M1	phenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate
N1[C@H](c2cccnc2)c3cccn3c4ccccc14	7M2	(4~{r})-4-pyridin-3-yl-4,5-dihydropyrrolo[1,2-a]quinoxaline
CN(C)Cc1cccc(OCc2ccc3ccc(N)nc3c2)c1	7M3	7-[[3-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine
OC(=O)CCCC=Cc1ccc(cc1)C2=C([C@@H]3C[C@@H]([C@H]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5	7M4	6-{4-[(1s,4s,6s)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid
c1ccc2n3cccc3c(nc2c1)c4cccnc4	7M5	4-pyridin-3-ylpyrrolo[1,2-a]quinoxaline
FCCN1CN[S](=O)(=O)c2cc(Cl)ccc12	7M6	7-chloro-4-(2-fluoroethyl)-2,3-dihydro-1,2,4-benzothiadiazine 1,1-dioxide
Oc1ccc(cc1)c2ccc(cc2c3ccc(O)cc3)[S](=O)(=O)Oc4ccc(Br)cc4	7M7	4-bromophenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate
CN1C(=O)N(C)c2cc(N3C(=O)c4cccc5c(CCCO)ccc(C3=O)c45)c(C)cc12	7M8	6-(3-oxidanylpropyl)-2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
Oc1ccc2ccccc2c1c3nc4ccccc4n5cccc35	7M9	1-pyrrolo[1,2-a]quinoxalin-4-ylnaphthalen-2-ol
CCN(Cc1cccnc1)C(=O)CN(c2ccc(OC)nc2)[S](=O)(=O)c3ccccc3C	7MA	n-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-n-(pyridin-3-ylmethyl)ethanamide
CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@@]12O	7MB	agelastatin a
CC(=O)N[C@@H](CC(O)=O)C(=O)N[P@@](=O)(OCCCN)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	7MC	5'-o-[(r)-[(n-acetyl-l-alpha-aspartyl)amino](3-aminopropoxy)phosphoryl]adenosine
NCCCO[P@](=O)(NC(=O)[C@@H](N)CC(O)=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	7MD	5'-o-[(r)-(3-aminopropoxy)(l-alpha-aspartylamino)phosphoryl]adenosine
C[C@H]1CCc2c(N)nc(N)nc2C1	7ME	(7s)-7-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
[NH3+][C@H]1CCc2c(Br)ccc(c2CC1(O)O)c3ccccc3	7MF	[(7~{s})-1-bromanyl-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium
CN1CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)N	7MG	7n-methyl-8-hydroguanosine-5'-monophosphate
CC1=CC(=S)N(O)C(=C1)C	7MH	1-hydroxy-4,6-dimethylpyridine-2(1h)-thione
COC(=O)[C@@]1(C)OC(=O)[C@@H]2[C@@]3(C)[C@H](O)C(=O)[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]3CC(=C)[C@@]2(C)C1=O	7MI	methyl (2s,4ar,4bs,5s,6as,10as,10bs,12as)-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-5-oxidanyl-1,4,6,8-tetrakis(oxidanylidene)-5,6a,9,10,10b,11-hexahydro-4ah-naphtho[1,2-h]isochromene-2-carboxylate
CN1C(=O)[C@H](COc2ccccc12)NC(=O)c3[nH]nc(Cc4ccccc4)n3	7MJ	3-benzyl-n-[(3s)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1h-1,2,4-triazole-5-carboxamide
[NH3+][C@H]1CCc2ccccc2CC1(O)O	7MK	[(7~{s})-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium
[NH3+][C@H]1CCc2cccc(c3ccccc3)c2CC1(O)O	7ML	[(7~{s})-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium
COC(=O)N[C@H]1CCC[C@@H]1[C@@](CN2CCC2)(C3CCN(CC3)CC4CN(C4)c5ccc(cc5)[S](=O)(=O)C6CN(C6)C(=O)CCCN7CCCCC7)c8cccc(F)c8	7MM	methyl [(1s,2r)-2-{(1s)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-({1-[4-({1-[4-(piperidin-1-yl)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl]ethyl}cyclopentyl]carbamate
CC1=C(O)\C(=C/[NH+]=C(CN2CCc3ccccc23)C(O)=O)C(=CN1)CO[P](O)(O)=O	7MN	(z)-n-[(1e)-1-carboxy-2-(2,3-dihydro-1h-indol-1-yl)ethylidene]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1h)-ylidene}methanaminium
NCCCO[P@@](N)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	7MO	5'-o-[(r)-amino(3-aminopropoxy)phosphoryl]adenosine
Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1N3C=C4C=NC(=NC4=[N+](C)C3=O)N	7MP	7-amino-1-methyl-3-(2-methyl-5-{[3-(trifluoromethyl)benzoyl]amino}phenyl)-2-oxo-2,3-dihydropyrimido[4,5-d]pyrimidin-1-ium
CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O	7MQ	menaquinone-7 (altered)
N[C@](C[S](=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)C(F)(F)F	7MR	(2r)-2-amino-3,3,3-trifluoro-n-hydroxy-2-{[(4-phenoxyphenyl)sulfonyl]methyl}propanamide
CC[C@@H](O)[C@H](O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O	7MS	(5z,8z,11z,14z,17r,18r)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid
O=C1O[Tb]23OC(=O)c4cccc(CN5CCNCCN(CC5)Cc6cccc1[n+]26)[n+]34	7MT	tb-xo4
CNC(=O)c1cc(Cl)ccn1	7MU	4-chloranyl-~{n}-methyl-pyridine-2-carboxamide
Fc1cc(Cn2ccc3cc(ccc23)C(=O)NCc4ccccc4)ccc1Cl	7MV	n-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-1h-indole-5-carboxamide
CCC(=O)c1c[nH]c(c1)C(=O)OC	7MW	methyl 4-propanoyl-1~{h}-pyrrole-2-carboxylate
CCOC(=O)C1=CN(C)C(=O)C=C1Cl	7MX	ethyl 4-chloranyl-1-methyl-6-oxidanylidene-pyridine-3-carboxylate
CC1(C)C(=O)N([C@H]2CCc3c(O)cccc23)c4nc(Nc5cccc(CN6CCCC6)c5)ncc14	7MY	7-[(1s)-4-hydroxy-2,3-dihydro-1h-inden-1-yl]-5,5-dimethyl-2-({3-[(pyrrolidin-1-yl)methyl]phenyl}amino)-5,7-dihydro-6h-pyrrolo[2,3-d]pyrimidin-6-one
CC(=O)c1cccc(Oc2ncccn2)c1	7MZ	1-(3-pyrimidin-2-yloxyphenyl)ethanone
OC(=O)C[C@@H]1CCCC1=O	7N0	2-[(1~{s})-2-oxidanylidenecyclopentyl]ethanoic acid
Fc1ccc(Oc2cc(F)cc3cc(ccc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1	7N1	5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile
FC(F)(F)c1cccc(c1)[S](=O)(=O)N2[C@H](c3cccnc3)c4cccn4c5ccccc25	7N2	(4~{r})-4-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-4~{h}-pyrrolo[1,2-a]quinoxaline
NC(=O)c1ccsc1NC(=O)CSC2=Nc3ccccc3C(=O)N2	7N3	2-[2-[(4-oxidanylidene-3~{h}-quinazolin-2-yl)sulfanyl]ethanoylamino]thiophene-3-carboxamide
OBc1ccc(OCc2ccccc2F)c(Cl)c1	7N4	{3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}borinic acid
CCCCC(=O)C(O)=O	7N5	2-ketohexanoic acid
CCCC[C@@H](O)C(O)=O	7N6	(2r)-2-hydroxyhexanoic acid
OB(O)c1ccc2ccccc2c1	7N7	naphthalen-2-ylboronic acid
N[C@@H](Cc1ccc(cc1)B(O)O)C(O)=O	7N8	4-borono-l-phenylalanine
COc1ccc(Cl)cc1C[NH3+]	7N9	(5-chloranyl-2-methoxy-phenyl)methylazanium
COc1cc(C)c2ccc(O)c(C(O)=O)c2c1	7NA	2-hydroxy-7-methoxy-5-methyl naphthoic acid
CCc1nc2n(cc(cc2C)N3CCN(CC3)CC(=O)N4CC(O)C4)c1N(C)c5sc(C#N)c(n5)c6ccc(F)cc6	7NB	2-[[2-ethyl-8-methyl-6-[4-[2-(3-oxidanylazetidin-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CC1=CC(=O)NC(=N1)SCC(=O)c2cccc3ccccc23	7NC	4-methyl-2-(2-naphthalen-1-yl-2-oxidanylidene-ethyl)sulfanyl-1~{h}-pyrimidin-6-one
OB(O)c1cc(Br)cc(Oc2ccccc2)c1	7ND	(3-bromo-5-phenoxyphenyl)boronic acid
CCOC(=O)C1=C(Nc2ccc3ccccc3c2)OCC1=O	7NE	ethyl 2-(naphthalen-2-ylamino)-4-oxidanylidene-furan-3-carboxylate
CCOC(=O)c1scc(n1)C(O)=O	7NF	2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid
CCNc1nc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4cccc(c4)C(=O)NC(C)(C)C	7NG	5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-n-methylfuro[2,3-b]pyridine-3-carboxamide
NC(=O)NCc1cccc(c1)c2cccc(c2O)c3[nH]c4ccncc4c3	7NH	[2'-hydroxy-3'-(1h-pyrrolo[3,2-c]pyridin-2-yl)-biphenyl-3-ylmethyl]-urea
[O-][N+](=O)c1cccc2cn[nH]c12	7NI	7-nitroindazole
Cc1ccc(cc1Br)B(O)O	7NJ	(3-bromo-4-methylphenyl)boronic acid
Oc1cc2ccccc2c(c1)c3ncc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7C[C@H]8CC[C@@H](C7)N8	7NL	4-(4-[(1r,5s)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2r,4r,7as)-2-fluorotetrahydro-1h-pyrrolizin-7a(5h)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
Cc1ccc(BO)cc1OCc2ccccc2	7NM	[3-(benzyloxy)-4-methylphenyl]borinic acid
CSCC[C@H](N)C(=O)O[C@@H]1[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]1O)n2cnc3c(N)ncnc23	7NO	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-(phosphonooxymethyl)oxolan-3-yl] (2~{s})-2-azanyl-4-methylsulfanyl-butanoate
COc1ccc2CC[C@H](C)C(=O)c2c1	7NP	(2s)-7-methoxy-2-methyl-3,4-dihydronaphthalen-1(2h)-one
CCOc1nc(NC(=O)CC)nc2ccccc12	7NQ	~{n}-(4-ethoxyquinazolin-2-yl)propanamide
CCCCCCCCC[C@H](O)CCCCCCCC(O)=O	7NR	9-hydroxyoctadecanoic acid
OBc1cc(Br)cc(c1)N2CCCC2	7NS	[3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid
CCC(=O)Nc1nc2sccc2c(n1)N3CCOCC3	7NT	~{n}-(4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl)propanamide
O[C@@H]1[C@@H](O)[C@@H](O[C@H]([C@H]2CO2)[C@@H]1O)Oc3ccccc3	7NU	phenyl 6,7-anhydro-d-glycero-beta-d-galacto-heptopyranoside
CCCCNC(=O)[C@@H](NC(=O)N(C)Cc1ccc2OCOc2c1C(O)=O)c3ccccc3	7NV	5-[[[(1s)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
Cc1scc(n1)C(O)=O	7NW	2-methyl-1,3-thiazole-4-carboxylic acid
OC(=O)OCC1CCCCC1	7NX	cyclohexylmethyl hydrogen carbonate
Oc1cc2ccccc2c(c1)c3ncc4c(nc(OC[C@]56CCCN5C[C@@H](F)C6)nc4c3F)N7C[C@@H]8CC[C@H](C7)N8	7NZ	4-(4-[(1r,5s)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2s,4s,7ar)-2-fluorotetrahydro-1h-pyrrolizin-7a(5h)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
OC(=O)/C=C/c1ccc(O)c(c1)c2cccc(Cc3ccccc3)c2	7O0	(~{e})-3-[4-oxidanyl-3-[3-(phenylmethyl)phenyl]phenyl]prop-2-enoic acid
N[C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](CC(c2ccccc2)c3ccccc3)C(=O)N[C@@H](Cc4ccccc4)C(N)=O	7O2	[(2~{s})-2-[[(2~{s})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-4,4-diphenyl-butyl]-[(1~{r})-1-azanyl-3-phenyl-propyl]phosphinic acid
Oc1ccc(Cl)c(Nc2ncnc3cc(NC(=O)CCl)ccc23)c1	7O3	2-chloranyl-~{n}-[4-[(2-chloranyl-5-oxidanyl-phenyl)amino]quinazolin-7-yl]ethanamide
OC(=O)c1[nH]nc(c1)c2occc2	7O4	3-(furan-2-yl)-1h-pyrazole-5-carboxylic acid
N[C@@H](CNC(=O)CS)C(O)=O	7O5	(2~{s})-2-azanyl-3-(2-sulfanylethanoylamino)propanoic acid
Cc1cc2nc3C(=O)NC(=O)Nc3[n+](C[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(O)=O)c2cc1C=O	7O6	[(2~{s},3~{r},4~{r})-5-[8-methanoyl-7-methyl-2,4-bis(oxidanylidene)-1~{h}-benzo[g]pteridin-10-ium-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5	7O7	(3s,3ar,5r,7as,8s)-hexahydro-4h-3,5-methanofuro[2,3-b]pyran-8-yl {(2s,3r)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
N[S](=O)(=O)c1sc(SCc2ccc(Cl)cc2)cc1	7O8	5-[(4-chlorophenyl)methylsulfanyl]thiophene-2-sulfonamide
N[C@@H]([C@H](OCc1cccc(NC(=O)c2ccc(cc2)C(F)(F)F)c1)C(O)=O)C(O)=O	7O9	(2~{s},3~{s})-2-azanyl-3-[[3-[[4-(trifluoromethyl)phenyl]carbonylamino]phenyl]methoxy]butanedioic acid
CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5	7OA	(3s,3ar,5r,7as,8s)-hexahydro-4h-3,5-methanofuro[2,3-b]pyran-8-yl [(2s,3r)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
[O-]C1=C(C(=O)N2C=CC=CC2=[N+]1Cc3cncnc3)c4cccc(c4)C(F)(F)F	7OB	4-oxidanylidene-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate
CCCCCCC\C=C\CCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCC/C=C/CCCCCCC	7OC	[3-[(~{e})-octadec-10-enoyl]oxy-2-oxidanyl-propyl] (~{e})-octadec-10-enoate
CC[C@@H](O)C\C=C(C)\C(O)=O	7OD	(2e,5r)-5-hydroxy-2-methylhept-2-enoic acid
Fc1ccc2cccc(c3ncc4c(nc(OCC56CCCN5CCC6)nc4c3F)N7C[C@@H]8CC[C@H](C7)N8)c2c1C#C	7OE	4-[(1r,5s)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1h-pyrrolizin-7a(5h)-yl]methoxy}pyrido[4,3-d]pyrimidine
FC(F)(F)C(=O)N=C1C=CC=CN1Cc2ccc(Cl)nc2	7OF	(~{n}~{e})-~{n}-[1-[(6-chloranylpyridin-3-yl)methyl]pyridin-2-ylidene]-2,2,2-tris(fluoranyl)ethanamide
Cc1cc([C@H]2CCCN(C2)C(=O)c3ccc4ccccc4c3)n5ncnc5n1	7OG	[(3s)-3-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](naphthalen-2-yl)methanone
[Fe]1N2C3=C(c4ccncc4)C5=NC(=C(c6ccncc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccncc9)c%10ccncc%10)C=C5	7OH	fe-tetra(4-pyridyl)porphyrin
Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(OCc5ccccc5)cc4)c6ccc(O)cc6	7OI	(1s,2r,4s)-n-[4-(benzyloxy)phenyl]-5,6-bis(4-hydroxyphenyl)-n-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(Br)c3)n4ncnc4n1	7OJ	(3-bromo-4-fluorophenyl)[(5s)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
O\N=C/1NC(=O)N(C=C/1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	7OK	n-hydroxycytidine 5'-(dihydrogen phosphate) tautomer
OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	7OL	(2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-phenoxy-oxane-3,4,5-triol
Cc1cc(N2CCC[C@H](C2)C(=O)Nc3ccc4ccccc4c3)n5ncnc5n1	7OM	(3~{r})-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-~{n}-naphthalen-2-yl-piperidine-3-carboxamide
O[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C4CCCCC4)C(=O)NC5CCCC5	7ON	leritrelvir bound form
CC(C)C[C@H](NC(=O)[C@H](Cc1cc(cc(c1)c2ccccc2)c3ccccc3)C[P](O)(=O)[C@@H](N)CCc4ccccc4)C(N)=O	7OO	[(2~{s})-3-[[(2~{s})-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-[(3,5-diphenylphenyl)methyl]-3-oxidanylidene-propyl]-[(1~{r})-1-azanyl-3-phenyl-propyl]phosphinic acid
Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)cc3)n4ncnc4n1	7OP	[(5s)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluorophenyl)methanone
OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	7OQ	(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-(4-oxidanylphenoxy)oxane-3,4,5-triol
COc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(OCc6ccccc6)cc5	7OR	(1s,2r,4s)-6-[4-(benzyloxy)phenyl]-5-(4-hydroxyphenyl)-n-(4-methoxyphenyl)-n-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
C[C@@H]([C@@H](C1CC1)c2ccc3CC[C@@H](Oc3c2)C4CCN(CC4)[C@@H](C)c5cc(F)ccc5OC(F)(F)F)C(O)=O	7OS	(2s,3r)-3-cyclopropyl-3-[(2r)-2-(1-{(1s)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl}piperidin-4-yl)-3,4-dihydro-2h-1-benzopyran-7-yl]-2-methylpropanoic acid
COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C	7OT	spheroidene
OC[C@H]1O[C@@H](Oc2cc3C=CC(=O)Oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O	7OU	6-[(2s,3r,4s,5s,6r)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-chromen-2-one
Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(I)c3)n4ncnc4n1	7OV	[(5s)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluoro-3-iodophenyl)methanone
CN1C=C(C=C(C)C1=O)c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2	7OW	1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethyloxy)ethyl]benzimidazol-5-yl]pyridin-2-one
C[C@H]1O[C@H](C[C@@H](OC(=O)/C=C/C=C/C=C\C=CC(=O)NC2=C(O)c3ccc(O)c(Cl)c3OC2=O)[C@@H]1OC(C)=O)c4ccc5C(=O)[C@@]67O[C@@]6([C@@H](O)C[C@]8(O)CC(=CC(=O)[C@]78O)C)C(=O)c5c4O	7OX	7-oxo-simocyclinone d8
Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(Cl)c3)n4ncnc4n1	7OY	(3-chloro-4-fluorophenyl)[(5s)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
N[C@@H](CCF)C(O)=O	7OZ	(s)-2-amino-4-fluorobutanoic acid
OC1=CC(=O)Nc2ccc(cc12)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCc4cc(Cl)ccc4n5cnnn5	7P0	n-[(1s)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1h-quinoline-6-carboxamide
OC(=O)c1ccccc1Nc2ccc(OCCC[P](O)(O)=O)cc2C(O)=O	7P1	2-[(2-carboxyphenyl)amino]-5-(3-phosphonopropoxy)benzoic acid
OC(=O)c1ccccc1Nc2ccc(OCCCC[P](O)(O)=O)cc2C(O)=O	7P2	2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid
OC(=O)c1ccccc1Nc2ccc(OCCCCC[P](O)(O)=O)cc2C(O)=O	7P3	2-[(2-carboxyphenyl)amino]-5-[(5-phosphonopentyl)oxy]benzoic acid
Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(F)c3)n4ncnc4n1	7P4	[(5s)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](3,4-difluorophenyl)methanone
O[C@@H]1CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O	7P6	[(2r,3s,4r,5r)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate
COc1cc(ccc1OCC(=O)NCCCCCCOc2cccc3C(=O)N([C@H]4CCC(=O)NC4=O)C(=O)c23)C5=CN(C)C(=O)c6cc(sc56)C(=N)NC7CC[S](=O)(=O)CC7	7P7	n-[6-({2-[(3s)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1h-isoindol-4-yl}oxy)hexyl]-2-(4-{2-[n-(1,1-dioxo-1lambda~6~-thian-4-yl)carbamimidoyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]pyridin-7-yl}-2-methoxyphenoxy)acetamide
CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@@H](O[C@@H]2O[C@H](C)C[C@H](O)[C@H]2O)[C@@H]1O	7P8	(1~{s},2~{r},4~{s},5~{r})-2,4-bis(methylamino)-6-[(2~{s},3~{r},4~{s},6~{r})-6-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-cyclohexane-1,3,5-triol
CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P](O)(O)=O	7P9	[(2r)-2-heptanoyloxy-3-phosphonooxy-propyl] nonanoate
O[P](O)(=O)CCC[P](O)(O)=O	7PA	propane-1,3-diylbis(phosphonic acid)
COc1cccc(Nc2cc(Nc3cccc(NC(=O)C4CC4)c3)ncn2)c1	7PB	n-[3-[[6-[(3-methoxyphenyl)amino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
NCc1ccc(Oc2ccc(cc2O)c3ccccn3)c(Cl)c1	7PC	2-[4-(aminomethyl)-2-chlorophenoxy]-5-pyridin-2-ylphenol
NC1=NC2=C(N=CC(=O)N2)C(=O)N1	7PD	2-aminopteridine-4,7(3h,8h)-dione
CCOCCOCCOCCOCCOCCOCCO	7PE	2-(2-(2-(2-(2-(2-ethoxyethoxy)ethoxy)ethoxy)ethoxy)ethoxy)ethanol
CC1(C)C[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C1)C(O)=O	7PF	pentalenolactone f
COCCOCCOCCOCCOCCOCCOCCOCCO	7PG	2,5,8,11,14,17,20,23-octaoxapentacosan-25-ol
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO[P](O)(O)=O	7PH	(1r)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl tetradecanoate
O=[S](=O)(n1cccn1)c2sc(cc2)c3ccccc3	7PI	1-((5-phenylthiophen-2-yl)sulfonyl)-1h-pyrazole
NC1=Nc2[nH]c(SCC(O)=O)nc2C(=O)N1	7PJ	[(2-amino-6-oxo-6,9-dihydro-1h-purin-8-yl)sulfanyl]acetic acid
CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H](O[C@@H]2O[C@H](C)C[C@H](O)C2=O)[C@@H]1O	7PK	(2~{s},4~{s},6~{r})-2-[(2~{s},3~{r},5~{s},6~{r})-3,5-bis(methylamino)-2,4,6-tris(oxidanyl)cyclohexyl]oxy-6-methyl-4-oxidanyl-oxan-3-one
FC(F)(F)c1cccc(Nc2cc(Nc3cccc(NC(=O)C4CC4)c3)ncn2)c1	7PL	n-[3-[[6-[[3-(trifluoromethyl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
NC1=Nc2[nH]c(S[C@@H](C(O)=O)c3ccccc3)nc2C(=O)N1	7PM	(2r)-[(2-amino-6-oxo-6,9-dihydro-1h-purin-8-yl)sulfanyl](phenyl)acetic acid
Fc1ccc(cc1)C(=O)Nc2ccc3CCc4cccc2c34	7PN	n-(1,2-dihydroacenaphthylen-5-yl)-4-fluoranyl-benzamide
CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	7PO	hexacosanoic acid
COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C	7PP	5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7h-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2-ol
NCc1ccc2ccccc2c1c3ccc(cc3)C(=O)NCCN4CCOCC4	7PQ	4-[2-(aminomethyl)naphthalen-1-yl]-n-[2-(morpholin-4-yl)ethyl]benzamide
CC(=O)O[Pr](OC(C)=O)OC(C)=O	7PR	praseodymium triacetate
CNC(=O)CSc1[nH]c2N=C(N)NC(=O)c2n1	7PS	2-[(2-amino-6-oxo-6,9-dihydro-1h-purin-8-yl)sulfanyl]-n-methylacetamide
C[C@H]1[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C=C1C)C(O)=O	7PT	pentalenolactone
FC(F)c1cccc(Nc2cc(Nc3cccc(NC(=O)C4CC4)c3)ncn2)c1	7PU	n-[3-[[6-[[3-[bis(fluoranyl)methyl]phenyl]amino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
NC1=Nc2[nH]c(SCCc3ccc(cc3)[S](N)(=O)=O)nc2C(=O)N1	7PV	4-{2-[(2-amino-6-oxo-6,9-dihydro-1h-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide
Fc1ccc(cc1)c2cc(F)c([C@H](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)c6ccccc6)c(F)c2	7PW	n-[(1r)-2-(1h-imidazol-1-yl)-1-(3,4',5-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CC(C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#Cc3ccccc3)NC(=O)[C@@H]4C[C@H](F)CN4	7PX	(2~{r},4~{r})-4-[[(2~{s},4~{s})-4-fluoranylpyrrolidin-2-yl]carbonylamino]-1-(2-methylpropanoyl)-~{n}-[[4-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide
COc1cc(Nc2ncc3ccn(c4ccccn4)c3n2)cc(OC)c1OC	7PY	7-pyridin-2-yl-n-(3,4,5-trimethoxyphenyl)-7h-pyrrolo[2,3-d]pyrimidin-2-amine
CC(C)[C@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N	7PZ	1-[(5~{r},8~{r},15~{s},18~{s})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-5-propan-2-yl-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
Nc1cc2CCc3cccc(c1NC(=O)c4ccc(F)cc4)c23	7Q0	n-(4-azanyl-1,2-dihydroacenaphthylen-5-yl)-4-fluoranyl-benzamide
O=C1NC(=O)[C@H](O1)c2ccccc2	7Q1	(5r)-5-phenyl-1,3-oxazolidine-2,4-dione
C[C@]12CCC(\C[C@@H]1C(=O)C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O)=N/OCCN	7Q2	(3e,5s,8r,9s,10r,13s,14s)-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N	7Q3	1-[(3~{s},6~{r},18~{r})-3,6-bis(4-azanylbutyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclodocos-18-yl]guanidine
COC(=O)\C=C/c1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5	7Q5	methyl 3-(4-{[(1s,2r,4s)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoate
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@]([SeH])(=O)O[P](O)(=O)O[P](O)(O)=O)O3	7Q6	[[(2r,3s,5r)-5-(2-azanyl-6-oxidanylidene-1h-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] phosphono hydrogen phosphate
COc1cc(cc(OC)c1OC)c2nccc3[nH]c(nc23)c4cccc5[nH]ccc45	7Q7	2-(1h-indol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1h-imidazo[4,5-c]pyridine
CN(C)C(=NN=Cc1ccc2ccccc2n1)S[In]Cl	7Q8	16-chloranyl-~{n},~{n}-dimethyl-15-thia-1$l^{4},12$l^{4},13-triaza-16$l^{4}-indatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1,3,5,7,9,11,13-heptaen-14-amine
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC	7Q9	[(2~{r})-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-2-propanoyloxy-propyl] (~{z})-octadec-9-enoate
C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(O)=O)C(O)=O	7QA	(2r,6s)-2-amino-6-(carboxyamino)-7-{[(1r)-1-carboxyethyl]amino}-7-oxoheptanoic acid
CNC(=O)c1ccccc1Nc2cc(Nc3ccc(cc3OC)N4CCN(CC4)CC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c6ccc(cc6)c7scnc7C)C(C)(C)C)ncc2C(F)(F)F	7QB	(2s,4r)-4-hydroxy-1-((s)-2-(2-(4-(3-methoxy-4-((4-((2-(methylcarbamoyl)phenyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)phenyl)piperazin-1-yl)acetamido)-3,3-dimethylbutanoyl)-n-((s)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide
COc1cc(CN)cc(OC)c1c2ncn(C)c2c3ccc(cc3)C#N	7QC	4-[5-[4-(aminomethyl)-2,6-dimethoxy-phenyl]-3-methyl-imidazol-4-yl]benzenecarbonitrile
OC(=O)C[C@@](O)(CC(=O)C(O)=O)C(O)=O	7QD	(2s)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid
O\N=C(\C(O)=O)C(F)(F)F	7QE	(2z)-3,3,3-trifluoro-2-(hydroxyimino)propanoic acid
Nc1ccc(cc1C#N)c2cccc(c2)[C@@H]3CNCCO3	7QF	2-azanyl-5-[3-[(2r)-morpholin-2-yl]phenyl]benzenecarbonitrile
NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CCNC(=O)CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N	7QG	1-[(3~{s},6~{s},19~{r})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine
NC(=O)N/N=C(C(O)=O)/C(F)(F)F	7QH	(2e)-2-(2-carbamoylhydrazinylidene)-3,3,3-trifluoropropanoic acid
Nc1ccc(cc1C#N)c2cccc(c2)[C@@H]3COCCN3	7QI	2-azanyl-5-[3-[(3r)-morpholin-3-yl]phenyl]benzenecarbonitrile
CN(c1cc(nc(OCCC(O)=O)n1)C(F)(F)F)c2cccc3CCCc23	7QJ	3-[4-[2,3-dihydro-1h-inden-4-yl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid
CN(CCCC[C@H](N)C(O)=O)C(C)=O	7QK	n~6~-acetyl-n~6~-methyl-l-lysine
NCC1(CCOCC1)c2cccc(c2)c3ccc(N)c(c3)C#N	7QL	5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile
CN[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@@H]1O	7QM	(1r,2s,3s,4r,6s)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-d-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-d-glucopyranoside
CC(C)CN1CCc2c(C)c(O)ccc2[C@H]1c3ccc(\C=C\C(O)=O)cc3	7QN	(e)-3-[4-(6-hydroxy-2-isobutyl-5-methyl-3,4-dihydro-1h-isoquinolin-1-yl)phenyl]prop-2-enoic acid
NC1=NC(=O)N(C=C1)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O	7QO	(2~{s},3~{s},4~{s},5~{r},6~{r})-6-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
C[C@@H]1CC[C@H](C[C@@H]1NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O	7QP	(1r,3s,4r)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclohexane-1-carboxylic acid
COc1ccc2sc(NC(C)=O)nc2c1	7QQ	n-(5-methoxy-1,3-benzothiazol-2-yl)ethanamide
Nc1ccc(\C=C/2CCCNC/2)c(Cl)c1C#N	7QR	6-azanyl-2-chloranyl-3-[(z)-piperidin-3-ylidenemethyl]benzenecarbonitrile
O=C1NC(=O)[C@H](S1)c2ccccc2	7QS	(5r)-5-phenyl-1,3-thiazolidine-2,4-dione
C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N	7QT	[(2~{r},3~{r},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate
CC(=O)N1CCN(CC1)[C@@H]2C[C@@H](C2)n3cc(c4ccc(Cl)c(N)c4)c5c(N)ncnc35	7QU	1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7h-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one
COc1ccc([C@H]2OC(=O)NC2=O)c(OC)c1	7QV	(5r)-5-(2,4-dimethoxyphenyl)-1,3-oxazolidine-2,4-dione
N[C@@H]1CCN(C1)Cc2cccc(c2)c3ccc4c(O)nccc4c3	7QW	6-[3-[[(3~{r})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{h}-isoquinolin-1-one
CC[C@H](C)[C@@H]1NC(=O)[C@H](C[C@@](C)(O)CO)NC1=O	7QX	(3s,6s)-3-[(2s)-butan-2-yl]-6-[(2r)-2-methyl-2,3-bis(oxidanyl)propyl]piperazine-2,5-dion
COc1ccc(C[C@H]2SC(=O)NC2=O)c(OC)c1	7QY	(5r)-5-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CN1C=C(C=C(NC(=O)Nc2ccccc2F)C1=O)c3cc(N[S](=O)(=O)CC(F)(F)F)c4ccn(c4c3)[C@@](C)(c5ccccn5)c6ccccn6	7QZ	n-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(5-{[(2-fluorophenyl)carbamoyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1h-indol-4-yl}-2,2,2-trifluoroethane-1-sulfonamide
N[C@@H](Cc1c[nH]cn1)C2=NC(=C/c3ccc(O)cc3)/C(=O)N2CC(O)=O	7R0	2-[(4e)-2-[(1s)-1-azanyl-2-(1h-imidazol-4-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
COc1ccc(C[C@H]2SC(=S)NC2=O)c(OC)c1	7R1	(5r)-5-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CCN(C)CCN1CCCc2cc(NC(=N)c3sccc3)ccc12	7R2	n-(1-{2-[ethyl(methyl)amino]ethyl}-1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboximidamide
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2	7R3	(2s,3r,4r,5s,6r)-2-[4-chloranyl-3-[[4-[(3s)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
O=C1NC(=S)S[C@@H]1Cc2ccccc2	7R4	(5r)-5-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one
Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)N4CCOCC4	7R5	n-(3-chloropyridin-4-yl)-2-[2-(morpholin-4-yl)-4-oxo-3,4-dihydro-7h-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
OC(=O)CN1C(=O)C(=C/c2ccc(O)cc2)\N=C1\C=C\c3c[nH]cn3	7R6	2-[(4e)-4-[(4-hydroxyphenyl)methylidene]-2-[(e)-2-(1h-imidazol-4-yl)ethenyl]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
COc1ccc([C@H]2OC(=S)NC2=O)c(OC)c1	7R7	(5r)-5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
NC(=N)c1ccc2cc(O)ccc2c1	7R8	6-oxidanylnaphthalene-2-carboximidamide
CN(C)[C@H]1CCN(C1)C(=O)[C@H](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cccc(N4CCCCC4=O)c3OC(F)F	7R9	5-chloro-thiophene-2-carboxylic acid [(s)-2-[2-difluoromethoxy-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-((s)-3-dimethylamino-pyrrolidin-1-yl)-3-oxo-propyl]-amide
Nc1ncc2n(cnc2n1)[C@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	7RA	7-alpha-d-ribofuranosyl-2-aminopurine-5'-phosphate
Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)N4CCC(CC4)Cc5ccccc5	7RB	2-[2-(4-benzylpiperidin-1-yl)-4-oxo-3,4-dihydro-7h-pyrrolo[2,3-d]pyrimidin-7-yl]-n-(3-chloropyridin-4-yl)acetamide
OC(=O)[C@H]1CN(CCC[P](O)(O)=O)CCN1	7RC	(2r)-4-(3-phosphonopropyl)piperazine-2-carboxylic acid
C\C(C=C)=C/[C@@]1(C)SC(=O)C(=C1O)CCCCN=[N+]=[N-]	7RD	(r,e)-3-(4-azidobutyl)-4-hydroxy-5-methyl-5-(2-methylbuta-1,3-dien-1-yl)thiophen-2(5h)-one
CC1=NC(=O)CC=C1	7RE	6-methyl-3h-pyridin-2-one
NC(=N)Nc1ccc(cc1)C(=O)Oc2ccc3cc(ccc3c2)C(N)=N	7RF	(6-carbamimidoylnaphthalen-2-yl) 4-carbamimidamidobenzoate
C[C@@H]1CN(C[C@H]1C2=Nc3n(ncc3C(=O)N2)C4CCOCC4)Cc5ncccn5	7RG	6-[(3s,4s)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(tetrahydro-2h-pyran-4-yl)-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(/C=C/C(N)=O)c3C2=O	7RH	(e)-3-(7-(2-((3-chloropyridin-4-yl)amino)-2-oxoethyl)-3-(3-(1-methyl-1h-pyrazol-4-yl)prop-2-yn-1-yl)-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)acrylamide
CNC(=O)c1n[nH]c2ccc(Br)cc12	7RI	5-bromanyl-n-methyl-1h-indazole-3-carboxamide
Fc1ccccc1CNC2=Nc3n(CC(=O)Nc4ccncc4Cl)ccc3C(=O)N2	7RL	n-(3-chloropyridin-4-yl)-2-(2-{[(2-fluorophenyl)methyl]amino}-4-oxo-3,4-dihydro-7h-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide
CC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	7RM	5'-o-(acetylsulfamoyl)adenosine
CNC(=O)c1cc([nH]n1)c2sc(C)cc2	7RN	n-methyl-3-(5-methylthiophen-2-yl)-1h-pyrazole-5-carboxamide
CN(C)C(=O)c1ccc(Nc2cc3n(C(=O)OC(C)(C)C)c(cc3cn2)c4cnn(C)c4)c(Cl)c1	7RO	tert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)amino)-2-(1-methyl-1h-pyrazol-4-yl)-1h-pyrrolo[3,2-c]pyridine-1-carboxylate
O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3ncncc23	7RP	7-alpha-d-ribofuranosyl-purine-5'-phosphate
CN(C)c1ccc2Nc3c(Oc2c1)cc(NCCCCCCNC(=O)c4ccc(C(=O)C5=C(O)CCCC5=O)c(c4)[N+]([O-])=O)c6ccccc36	7RQ	n-[6-[[9-(dimethylamino)-12h-benzo[a]phenoxazin-5-yl]amino]hexyl]-4-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-[oxidanyl(oxidanylidene)-$l^4-azanyl]benzamide
NC1=Nc2n(CC(=O)Nc3ccncc3Cl)ccc2C(=O)N1	7RR	2-(2-amino-4-oxo-3,4-dihydro-7h-pyrrolo[2,3-d]pyrimidin-7-yl)-n-(3-chloropyridin-4-yl)acetamide
Cc1ccc(CN2CCNCC2)cc1NC(=O)CNc3ccc(F)c(F)c3	7RS	n~2~-(3,4-difluorophenyl)-n-{2-methyl-5-[(piperazin-1-yl)methyl]phenyl}glycinamide
CNC(=O)c1cccc2[nH]ccc12	7RT	n-methyl-1h-indole-4-carboxamide
CN(C)C(=O)N[C@H]1CC[C@@H](CC1)CCN2CCN(CC2)c3cccc(Cl)c3Cl	7RU	3-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethyl-urea
O=C(NCC1(CCOCC1)N2CCN(CC2)c3ccccc3)c4cccnc4Sc5ccccc5	7RV	n-{[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl}-2-(phenylsulfanyl)pyridine-3-carboxamide
Oc1nc(NCC2CC2)nc3n(CC(=O)Nc4ccncc4Cl)ccc13	7RW	n-(3-chloropyridin-4-yl)-2-(3-(cyclopropylmethyl)-4-oxo-3,4-dihydro-7h-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide
OC(=O)C[C@H]1CCCN1	7RX	(r)-homoproline
OCCNCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1	7RY	n-[2-({2-[(2-hydroxyethyl)amino]ethyl}amino)quinolin-5-yl]-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acetamide
CN(CCCOc1ccc(Br)c2[C@@H](CN)O[B]3(O[C@@H]4[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]4O3)n5cnc6c(N)ncnc56)c12)Cc7ccccc7	7RZ	[(1r,3's,5s,6r,8r)-3'-(aminomethyl)-8-(6-aminopurin-9-yl)-4'-bromanyl-7'-[3-[methyl-(phenylmethyl)amino]propoxy]spiro[2,4,7-trioxa-3$l^{4}-borabicyclo[3.3.0]octane-3,1'-3h-2,1$l^{4}-benzoxaborole]-6-yl]methyl dihydrogen phosphate
COc1ccc(CNC2=Nc3n(CC(=O)Nc4ccncc4Cl)ccc3C(=O)N2)c(OC)c1	7S0	n-(3-chloropyridin-4-yl)-2-(2-{[(2,4-dimethoxyphenyl)methyl]amino}-4-oxo-3,4-dihydro-7h-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide
C[C@@H](NC(NC#N)=Nc1cccc2ncccc12)c3ccccc3	7S1	n-cyano-n'-[(1r)-1-phenylethyl]-n''-quinolin-5-ylguanidine
CC(C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#CC#CC3CC3)NC(=O)[C@@H]4C[C@@H](O)CN4	7S2	(2r,4r)-n-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methyl]-1-(2-methylpropanoyl)-4-[[(2s,4r)-4-oxidanylpyrrolidin-2-yl]carbonylamino]pyrrolidine-2-carboxamide
CN1C=Nc2n(cnc2C1=O)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	7S3	[(2r,3s,4r,5r)-5-(1-methyl-6-oxidanylidene-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
COc1ccc(CC(=O)N[C@@H](NC(Nc2cccc3ncccc23)=NC#N)C(C)(C)C)cc1OC	7S4	n-{(1r)-1-[n''-cyano-n'-(quinolin-5-yl)carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide
Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)NCc4ccccc4	7S5	2-[2-(benzylamino)-4-oxo-3,4-dihydro-7h-pyrrolo[2,3-d]pyrimidin-7-yl]-n-(3-chloropyridin-4-yl)acetamide
CC(C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3)NC(=O)[C@@H]5C[C@H](F)CN5	7S6	(2r,4r)-4-[[(2s,4s)-4-fluoranylpyrrolidin-2-yl]carbonylamino]-1-(2-methylpropanoyl)-n-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]methyl]pyrrolidine-2-carboxamide
Cc1cc(N)nc(CCc2cccc(n2)[C@@H](CN)Cc3cc(C)cc(N)n3)c1	7S7	6-(3-amino-2-(6-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-2-yl)propyl)-4-methylpyridin-2-amine
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@@](O)[SeH])O3	7S8	[(2r,3s,5r)-5-(2-azanyl-6-oxidanylidene-1h-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphinous acid
CN(C)CCc1cncc(CCc2cc(C)cc(N)n2)c1	7S9	6-[2-[5-[2-(dimethylamino)ethyl]pyridin-3-yl]ethyl]-4-methyl-pyridin-2-amine
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](N[C@@H]4[C@@H](C)O[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O)O[C@@H]6CO)[C@H](O)[C@H]4O)C=C3CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]7C=C(CO)[C@@H](O)[C@H](O)[C@H]7O	7SA	acarbose derived heptasaccharide
Clc1ccc(CNc2n[nH]c(n2)c3occc3)cc1	7SB	n-(4-chlorobenzyl)-5-(furan-2-yl)-1h-1,2,4-triazol-3-amine
Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)NCCc4ccccc4	7SC	n-(3-chloropyridin-4-yl)-2-{4-oxo-2-[(2-phenylethyl)amino]-3,4-dihydro-7h-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
Cc1cc(N)nc(C)c1CNC(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2	7SD	n-[(6-amino-2,4-dimethylpyridin-3-yl)methyl]-1-({4-[(1h-pyrazol-1-yl)methyl]phenyl}methyl)-1h-pyrazole-4-carboxamide
O=C1CC[C@H](n2nc3ccccc3n2)C(=O)N1	7SE	(3s)-3-(benzotriazol-2-yl)piperidine-2,6-dione
O[S](=O)(=O)c1ccc(Cl)c(c1)C(F)(F)F	7SF	4-chloranyl-3-(trifluoromethyl)benzenesulfonic acid
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O)[C@H]1O	7SG	(2r,3r,4s,5r,6r)-3,5-dihydroxy-4-[(e)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyltetrahydro-2h-pyran-2-yl [(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(c5ccc(O)c(c5)C#N)c3C2=O	7SH	n-(3-chloropyridin-4-yl)-2-{5-(3-cyano-4-hydroxyphenyl)-3-[3-(1-methyl-1h-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7h-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
Oc1ccc(O)c2[C@H]3CC[C@H](C3)c12	7SI	(1r,4s)-1,2,3,4-tetrahydro-1,4-methanonaphthalene-5,8-diol
COc1cc(C=O)c(OCc2cccnc2c3ccnn3C(C)C)cn1	7SJ	2-methoxy-5-({2-[1-(propan-2-yl)-1h-pyrazol-5-yl]pyridin-3-yl}methoxy)pyridine-4-carbaldehyde
Cn1c2ccccc2c(c3ccc4OCCCc4c3)c1[C@H](OC(C)(C)C)C(O)=O	7SK	(2s)-tert-butoxy[3-(3,4-dihydro-2h-1-benzopyran-6-yl)-1-methyl-1h-indol-2-yl]acetic acid
CNC(=O)c1cc([nH]n1)c2occc2	7SL	5-(furan-2-yl)-n-methyl-1h-pyrazole-3-carboxamide
COc1cccc(c1)c2ccc(cc2)C(=O)N(Cc3ccccc3OCCCCCC(O)=O)C4CC4	7SM	6-(2-{[cyclopropyl(3'-methoxy[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid
NC(=N)c1cn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13	7SN	[(2r,3s,4r,5r)-5-(2-azanyl-5-carbamimidoyl-4-oxidanylidene-3h-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(c5cccc(c5)C#N)c3C2=O	7SO	n-(3-chloropyridin-4-yl)-2-{5-(3-cyanophenyl)-3-[3-(1-methyl-1h-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7h-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
N[C@@H](C(=O)N\N=C\c1ccc(O)c2ccccc12)c3ccccc3	7SP	(2r)-2-amino-n'-[(e)-(4-hydroxynaphthalen-1-yl)methylidene]-2-phenylethanehydrazide
FC(F)(F)c1cc(ccc1Cl)n2ccnn2	7SQ	1-[4-chloranyl-3-(trifluoromethyl)phenyl]-1,2,3-triazole
CC[C@H](C)[C@@H]1N2[C@H](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccc(Br)cc5	7SR	(6s,9as)-n-[(4-bromophenyl)methyl]-6-[(2s)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-3,6,9,9a-tetrahydro-2h-pyrazino[1,2-a]pyrimidine-1-carboxamide
COc1ccc(cc1)c2ccc(cc2)C(=O)N(Cc3ccccc3OCCCCCC(O)=O)C4CC4	7SS	6-(2-{[cyclopropyl(4'-methoxy[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid
Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4cc(ncc4Cl)N5CCOCC5)cc(c6cc(C)c(O)c(c6)C#N)c3C2=O	7ST	n-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1h-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7h-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
Cc1cn(C(=O)c2c(onc2c3c(Cl)cc(Cl)cc3Cl)C(C)(C)F)c4cccc(\C=C\C(O)=O)c14	7SU	(e)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1h-indol-4-yl)acrylic acid 
OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4ccccc4F	7SV	6-(2-{[cyclopropyl(2'-fluoro[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid
C[C@H](CCC(=O)NCCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)CC(C)(C)O	7SW	3-((r)-4-((3r,5r,8r,9s,10s,13r,14s,17r)-3-(2-hydroxy-2-methylpropyl)-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanamido)propanoic acid
Cc1cc(C)c2C(=CC(=O)Nc2c1)C[P](O)(O)=O	7SX	[(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cccc(F)c4	7SY	6-(2-{[cyclopropyl(3'-fluoro[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid
CN1CCN(CC1)c2cc(NC(=O)Cn3cc(c4cc(C)c(O)c(c4)C#N)c5C(=O)N(CC#Cc6cnn(C)c6)C=Nc35)c(Cl)cn2	7SZ	n-[5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1h-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7h-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
FC(F)(F)c1c(Cl)ccc(n2ccnn2)c1Cl	7T0	1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazole
Cc1cc(SCc2sc(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O	7T1	{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid
CN[C@@H](Cc1ccc(Cl)cc1)C(O)=O	7T2	(2s)-3-(4-chlorophenyl)-2-(methylamino)propanoic acid
CC(C)C(=O)N1C[C@@H](C[C@@H]1CNC(=O)c2ccc(cc2)C#Cc3ccc(C)cc3)NC(=O)[C@@H]4C[C@H](F)CN4	7T5	(2s,4s)-4-fluoranyl-n-[(3r,5r)-5-[[[4-[2-(4-methylphenyl)ethynyl]phenyl]carbonylamino]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
CO[C@H]([C@H]1SCC(=C)C(=N1)C(O)=O)C(O)=O	7T6	(2r)-2-[(1s)-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-methylidene-2h-1,3-thiazine-4-carboxylic acid
O=C(Nc1ccc(cc1)C(=O)NC[C@@H]2CCOC2)N3Cc4ccccc4C3	7T7	n-[4-({[(3s)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2h-isoindole-2-carboxamide
CC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O)[C@@]3(C)OC4=C([C@H](O)[C@H]23)C(=O)OC(=C4)c5cccnc5)OC(C)=O	7T8	 (3s,4r,4ar,6s,6as,12r,12as,12bs)-4-[(acetyloxy)methyl]-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2h,11h-naphtho[2,1-b]pyrano[3,4-e]pyran-3,6-diyl diacetate
CC(C)[S](=O)(=O)N[C@H]1Cc2ccc(cc2C1)c3ccc(F)nc3	7T9	n-[(2s)-5-(6-fluoro-3-pyridinyl)-2,3-dihydro-1h-inden-2-yl]-2-propanesulfonamide
CC(C)C(=O)N1CCC(CC1)c2ccc(NC(=O)n3cc4ccncc4c3)cc2	7TA	n-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2h-pyrrolo[3,4-c]pyridine-2-carboxamide
CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC	7TB	2-[diethyl(methyl)-$l^{4}-azanyl]ethyl 4-[(2-octoxyphenyl)carbonylamino]benzoate
C[C@@H](O)[C@@H](C=O)[C@@H]1N=C(C(O)=O)C(=C)[C@@H]1C	7TC	(2r,3s)-3-methyl-4-methylidene-2-[(2s,3r)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydropyrrole-5-carboxylic acid
CC#CCOc1ccc(cc1)C(=O)N[C@H](C(=O)NO)C(C)(C)N	7TD	n-[(2s)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(but-2-yn-1-yl)oxy]benzamide
Nc1ncnc2n(cnc12)[C@@H]3OC[C@H](OC[P](O)(O)=O)[C@H]3O	7TE	(s)-({[(3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}methyl)phosphinic acid
F[C@@H]1CN[C@@H](C1)C(=O)N[C@@H]2C[C@@H](N(C2)C(=O)C3CC3)C(=O)NCc4ccc(cc4)C#Cc5ccc(CN6CCOCC6)cc5	7TF	(2r,4r)-1-cyclopropylcarbonyl-4-[[(2s,4s)-4-fluoranylpyrrolidin-2-yl]carbonylamino]-n-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]methyl]pyrrolidine-2-carboxamide
CN[C@@H]1CN2[C@@H](Cc3ccc(OC)cc3)[C@@H](O)[C@H]4C[C@@]2(CC[C@@H]4O[P](O)(O)=O)C1	7TG	[(1s,3s,6s,7s,8r,9s)-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^1,5]dodecan-9-yl] dihydrogen phosphate
OC(=O)c1cc(ccc1NCCCc2ccccc2)[N+]([O-])=O	7TH	5-nitro-2-[(3-phenylpropyl)amino]benzoic acid
Nc1cc(C(Cl)=C(Cl)Cl)c(cc1[S](N)(=O)=O)[S](N)(=O)=O	7TI	4-azanyl-6-[1,2,2-tris(chloranyl)ethenyl]benzene-1,3-disulfonamide
Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CNC(=O)C(F)(F)F)cc3)C(=O)c4ccc(O)cc4O	7TJ	n-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-n-(4-{[(trifluoroacetyl)amino]methyl}benzyl)benzamide
N[C@@H](CC(O)=O)C(=O)N1CCCC1	7TK	(3s)-3-azanyl-4-oxidanylidene-4-pyrrolidin-1-yl-butanoic acid
COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(O)=O)NC(=N[C@H]1c3ccc(F)cc3Cl)c4sccn4	7TL	(2s)-1-[[(4r)-4-(2-chloranyl-4-fluoranyl-phenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-bis(fluoranyl)pyrrolidine-2-carboxylic acid
CCCCCCNC(=O)Oc1ccc(C[C@@H]2CN(Cc3cncn3C)c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C#N)cc1	7TM	4-({(3r)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1h-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1h-1,4-benzodiazepin-3-yl}methyl)phenyl hexylcarbamate
C[S](=O)(=O)Nc1cc2OC=C(NC=O)C(=O)c2cc1Oc3ccccc3	7TN	iguratimod
COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(O[S](=O)(=O)C(F)(F)F)cc4)Cc5cncn5C)C#N	7TO	4-({(3r)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1h-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1h-1,4-benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfonate
COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(O)cc4)Cc5cncn5C)c6oc(C=O)cc6	7TP	5-{(3r)-3-(4-hydroxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1h-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1h-1,4-benzodiazepin-7-yl}furan-2-carbaldehyde
COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(OC(=O)NCc5ccccc5)cc4)Cc6cncn6C)C#N	7TQ	4-({(3r)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1h-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1h-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate
CCN(CC)C(=O)Oc1ccc(C[C@@H]2CN(Cc3cncn3C)c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C#N)cc1	7TR	4-({(3r)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1h-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1h-1,4-benzodiazepin-3-yl}methyl)phenyl diethylcarbamate
Cc1ncc(CO[P](O)(O)=O)c(CNC2=CONC2=O)c1O	7TS	(5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate
O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O	7TT	tetraphosphate
C(N1C=N[C@H]([C@@H]1c2ccccc2)c3ccccc3)c4cccc(CN5C=N[C@H]([C@@H]5c6ccccc6)c7ccccc7)c4	7TU	(4s,5s)-1-[[3-[[(4s,5s)-4,5-diphenyl-4,5-dihydroimidazol-1-yl]methyl]phenyl]methyl]-4,5-diphenyl-4,5-dihydroimidazole
OC(=O)CCCCCOc1ccccc1CN(C2CCCC2)C(=O)c3ccc(cc3)c4occc4	7TV	6-[2-({cyclopentyl[4-(furan-2-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
OC(=O)c1cc(ccc1NCCc2c[nH]c3ccccc23)[N+]([O-])=O	7TW	2-{[2-(1h-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid
CC(C)CCN1CC[C@H](C1)NC(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F	7TX	5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-n-[(3r)-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide
OC(=O)CCCCCOc1ccccc1CN(C2CCCC2)C(=O)c3ccc(cc3)c4cocc4	7TY	6-[2-({cyclopentyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
CCNC(=O)[C@H](Cc1ccc(cc1)C#Cc2ccc3nccnc3c2)NC(=O)c4ccc5nc(C)c(C)nc5c4	7TZ	n-[(2s)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide
NCCOc1cc(nc(c1)C(=O)Nc2cc(OCCN3CCCC3)c4ccccc4n2)C(=O)Nc5cc(OCCN6CCCC6)c7ccccc7n5	7U0	4-(2-azanylethoxy)-n2,n6-bis[4-(2-pyrrolidin-1-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide
OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4ccccc4	7U1	6-(2-{[([1,1'-biphenyl]-4-carbonyl)(cyclopropyl)amino]methyl}phenoxy)hexanoic acid
Cc1nc(NCC2CC2)nc3c1COC[C@@]34CCN(Cc5ccccc5F)C4	7U2	(3'r)-n-(cyclopropylmethyl)-1'-[(2-fluorophenyl)methyl]-4-methyl-5h,7h-spiro[pyrano[4,3-d]pyrimidine-8,3'-pyrrolidin]-2-amine
Fc1ccc2C(=NNC(=O)c2c1)OC[C@@H]3CCNC3	7U3	7-fluoranyl-4-[[(3r)-pyrrolidin-3-yl]methoxy]-2h-phthalazin-1-one
OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cccnc4	7U4	6-[2-({cyclopropyl[4-(pyridin-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
CCNC(=O)[C@@H](Cc1ccc(cc1)C#Cc2ccc3nccnc3c2)NC(=O)c4ccc5nc(C)c(C)nc5c4	7U5	n-[(2r)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide
NC(=O)c1cccc2[nH]c(nc12)C(=O)N3CCNCC3	7U6	2-piperazin-1-ylcarbonyl-1h-benzimidazole-4-carboxamide
OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4occc4	7U7	6-[2-({cyclopropyl[4-(furan-2-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
COC(=O)c1[nH]cc(c2c[nH]c3cc(Cl)c(Cl)cc23)c1c4c[nH]c5ccc(Cl)cc45	7U8	methyl 4-[5,6-bis(chloranyl)-1h-indol-3-yl]-3-(5-chloranyl-1h-indol-3-yl)-1h-pyrrole-2-carboxylate
N[C@@H]1CCN(C1)C(=O)c2[nH]c3cccc(C(N)=O)c3n2	7U9	2-[(3r)-3-azanylpyrrolidin-1-yl]carbonyl-1h-benzimidazole-4-carboxamide
OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cocc4	7UA	6-[2-({cyclopropyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
COc1ccc(cc1)N2Cc3cnc(NCC4CC4)nc3[C@]5(CCN(Cc6[nH]ncc6)C5)C2=O	7UB	(3'r)-2-[(cyclopropylmethyl)amino]-6-(4-methoxyphenyl)-1'-[(1h-pyrazol-5-yl)methyl]-5,6-dihydro-7h-spiro[pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin]-7-one
C[C@H](CC(O)=O)NCC(O)=O	7UC	(3~{r})-3-(2-hydroxy-2-oxoethylamino)butanoic acid
OC(=O)CCCCCOc1ccccc1CN(Cc2ccccc2)C(=O)c3ccc(cc3)c4cocc4	7UD	6-[2-({benzyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
OC(=O)c1cncc(c1)n2cccc2	7UE	5-pyrrol-1-ylpyridine-3-carboxylic acid
OC(=O)CCCCCOc1ccccc1CN(Cc2ccccc2)C(=O)c3ccc(cc3)c4cscc4	7UG	6-[2-({benzyl[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
CN1C(=O)N(C)c2ncn(CC3OCCO3)c2C1=O	7UH	doxofylline
COc1ccc(cc1)N2C=C3C=NC(=NC3=C(C2=O)c4ccc(Br)cc4)NCC(F)(F)F	7UI	8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[2,2,2-tris(fluoranyl)ethylamino]pyrido[4,3-d]pyrimidin-7-ol
CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3ccccc3	7UJ	6-(2-{[([1,1'-biphenyl]-4-carbonyl)(propan-2-yl)amino]methyl}phenoxy)hexanoic acid
O[C@H]1CNC(=O)C1	7UK	(r)-4-hydroxy-2-pyrrolidone
Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)CC(F)(F)F	7UL	1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
CCCn1cnc2N(C)C(=O)NC(=O)c12	7UM	3-methyl-7-propyl-purine-2,6-dione
Cn1cc2cc(ccc2n1)N3C=C4C=NC(=NC4=C(C3=O)c5ccc(Cl)cc5)NCC(F)(F)F	7UN	(8r)-8-(4-chlorophenyl)-6-(2-methyl-2h-indazol-5-yl)-2-[(2,2,2-trifluoroethyl)amino]-5,8-dihydropyrido[4,3-d]pyrimidin-7(6h)-one
CCN1Cc2cc(CNC(=O)c3cnc4CC(=O)N[n+]4c3C)ccc2NCCC1=O	7UO	~{n}-[(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)methyl]-7-methyl-2-oxidanylidene-1,3-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
NC(=N)c1ccc2cc(ccc2c1)C#Cc3ccc4CNCCc4c3	7UP	6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalene-2-carboximidamide
Fc1cc(F)c(OCc2cccnc2F)c(CCC=O)c1	7UQ	3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal
C[C@@H](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(F)c3ccccc23	7UR	4-[4-cyano-2-[[(2r)-2-(4-fluoranylnaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid
CO[C@H]1CCO[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CCn7c(C)ncc7[N+]([O-])=O)CC6)N=C5c4c3C2=O)NC(=O)[C@H](C)CCC[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	7US	(3am,9s,10bp,14s,15r,16s,17r,18r,19r,20s,21s,25r)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-[2-(2-methyl-5-nitro-1h-imidazol-1-yl)ethyl]-5,10,26-trioxo-3,5,9,10-tetrahydrospiro[9,4-(epoxypentadecanoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl acetate
COCCCCCCCCCCCC(O)=O	7UT	12-methoxylauric acid
CN(CCCNC1=CC(=O)Oc2ccccc12)C(=O)c3sccc3	7UU	~{n}-methyl-~{n}-[3-[(2-oxidanylidenechromen-4-yl)amino]propyl]thiophene-2-carboxamide
OBc1ccc(/C=C/c2cccc(c2)B(O)O)c(Cl)c1	7UV	(3-{(e)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid
Fc1cc(F)c(OCc2ccnc(F)c2)c(CCC=O)c1	7UW	3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal
CN1CCC(CC1)C(=O)Nc2sc(cn2)c3ccccc3	7UX	1-methyl-n-(5-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3cscc3	7UY	6-[2-({(propan-2-yl)[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
OC(=O)C(CC1CCCCC1)C(O)=O	7UZ	2-(cyclohexylmethyl)propanedioic acid
CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3occc3	7V1	6-[2-({[4-(furan-2-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	7V2	n-[(benzyloxy)carbonyl]-l-valyl-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-l-leucinamide
N[C@@H](c1ccccc1)c2ccc(Cl)cc2	7V3	(s)-(4-chlorophenyl)-phenyl-methanamine
CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3cocc3	7V4	6-[2-({[4-(furan-3-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid
C[NH+](C)CCCNc1c2[nH]c3ccccc3c2[nH+]c4ccccc14	7V5	~{n}-(5~{h}-indolo[3,2-b]quinolin-11-yl)-~{n}',~{n}'-dimethyl-propane-1,3-diamine
Bc1ccc(cc1)[C@H](O)CCc2ccc(O)c(c2)C(O)=O	7V6	5-[(3r)-3-(4-boranylphenyl)-3-oxidanyl-propyl]-2-oxidanyl-benzoic acid
CCC(=O)N(C1CCN(CC1)CCc2ccccc2)c3ccccc3	7V7	n-phenyl-n-[1-(2-phenylethyl)piperidin-4-yl]propanamide
NCCOc1cc(nc(c1)C(=O)Nc2cc(OCCN)c3ccccc3n2)C(=O)Nc4cc(OCCN)c5ccccc5n4	7V8	4-(2-azanylethoxy)-n2,n6-bis[4-(2-azanylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide
CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccnc1	7V9	~{s}-[2-[3-[[(2~{s})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] pyridine-3-carbothioate
COc1ccc2nc(COc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)n(C)c2c1	7VA	(5s)-5-({4-[(6-methoxy-1-methyl-1h-benzimidazol-2-yl)methoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)=C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	7VB	n-[(benzyloxy)carbonyl]-l-valyl-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-l-norvalinamide
COc1ccc2c(c1)nccc2c3ccc(O)c(C)c3	7VC	4-(7-methoxyquinolin-4-yl)-2-methyl-phenol
CC(=O)C[P](O)(O)=O	7VD	(2-oxopropyl)phosphonic acid
COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OCCCn6cc(COc7ccc(cc7)[S](N)(=O)=O)nn6	7VE	4-[[1-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaen-16-yl)oxy]propyl]triazol-4-yl]methoxy]benzenesulfonamide
Cc1cc(ccc1O)c2ccnc3cc(O)ccc23	7VF	4-(3-methyl-4-oxidanyl-phenyl)quinolin-7-ol
OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)c(Cl)c1	7VG	{3-chloro-4-[(e)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid
CC[S](=O)(=O)n1cc(c2ccccc12)c3nc(Nc4cc(Cl)c(cc4OC)N5CCC(CC5)N6CCN(C)CC6)ncc3Cl	7VH	5-chloranyl-n-[5-chloranyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O	7VI	n-[(benzyloxy)carbonyl]-l-valyl-3-cyclopropyl-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-alaninamide
CNC1=C(N=O)C(=O)NC(=N1)N	7VJ	2-amino-6-(methylamino)-5-nitrosopyrimidin-4(3h)-one
OC(=O)c1ccccc1NC(=O)c2ccc(Oc3ccc(cc3)C(=O)Nc4ccccc4C(O)=O)cc2	7VK	2-[[4-[4-[(2-carboxyphenyl)carbamoyl]phenoxy]phenyl]carbonylamino]benzoic acid
Cc1cc(ccc1O)c2ccnc3cc(Cl)ccc23	7VL	4-(7-chloranylquinolin-4-yl)-2-methyl-phenol
CNCCN1CCC(CC1)c2cc(CN(C)C(=O)c3cccc(Oc4ccccc4)c3)ccn2	7VM	n-methyl-n-[(2-{1-[2-(methylamino)ethyl]piperidin-4-yl}pyridin-4-yl)methyl]-3-phenoxybenzamide
CN[C@@H](C1CCCC1)C(O)=O	7VN	(2s)-2-cyclopentyl-2-(methylamino)ethanoic acid
CC[C@H](C)[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	7VO	(2s,3s)-3-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid
Cc1c[nH]c(n1)c2ccccc2	7VP	4-methyl-2-phenyl-1h-imidazole
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2occc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O	7VQ	n-[(benzyloxy)carbonyl]-l-valyl-3-furan-2-yl-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-alaninamide
CCO\N=C\c1ccc(OCCCCCN2CCN(C2=O)c3ccncc3)cc1	7VR	4-((5-(2-oxo-3-(pyridin-4-yl)imidazolidin-1-yl)pentyl)oxy)benzaldehyde o-ethyl oxime
N\N=C1/C=CNc2ccccc12	7VS	(4e)-4-hydrazinylidene-1,4-dihydroquinoline
COc1ncc(cc1[S](=O)(=O)Nc2ccnc(C)c2)C3=CCOCC3	7VT	5-[3,6-dihydro-2h-pyran-4-yl]-2-methoxy-n-[2-methylpyridin-4-yl]pyridine-3-sulfonamide
CCN[C@@H](Cc1ccc(C)cc1)C(O)=O	7VU	(2s)-2-(ethylamino)-3-(4-methylphenyl)propanoic acid
COc1ccc(F)c(C[C@@H]2CCc3n(C2)c(N)nc3C(C)C)c1	7VV	(6s)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(propan-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine
C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	7VW	n-[(benzyloxy)carbonyl]-o-tert-butyl-l-threonyl-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-l-leucinamide
C[C@@H]1[C@@H]2CC[C@@]3(C)[C@H](CC=C4[C@H]5CC(C)(C)CC[C@]5(CC[C@@]34C)C(O)=O)[C@]2(C)CCC1=O	7VX	(4ar,6ar,6as,6bs,8as,9r,12ar,14br)-2,2,6a,6b,9,12a-hexamethyl-10-oxidanylidene-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
COc1cccc(C[C@H]2CCCNC2)c1	7VY	(3r)-3-[(3-methoxyphenyl)methyl]piperidine
COC(=O)c1cc(c(SC2CCCCC2)cc1Cl)[S](N)(=O)=O	7VZ	methyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-benzoate
Cc1n(Cc2ccccc2c3ccccc3)c4cccc(OCC(O)=O)c4c1C(=O)C(N)=O	7W0	2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]indol-4-yl]oxyethanoic acid
Cc1cnc2ccccc2c1N	7W1	3-methylquinolin-4-amine
N[C@@H](CCc1cc(F)c(c(F)c1)C(F)(F)F)C(O)=O	7W2	(2s)-2-azanyl-4-[3,5-bis(fluoranyl)-4-(trifluoromethyl)phenyl]butanoic acid
Cc1n(Cc2ccccc2C(F)(F)F)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O	7W3	2-[2-methyl-3-oxamoyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]oxyethanoic acid
Cc1nc2ccccn2c1N	7W4	2-methylimidazo[1,2-a]pyridin-3-amine
CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	7W5	n-[(benzyloxy)carbonyl]-3-methyl-l-valyl-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-l-leucinamide
Cc1n(Cc2cccc(Br)c2)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O	7W6	2-[1-[(3-bromophenyl)methyl]-2-methyl-3-oxamoyl-indol-4-yl]oxyethanoic acid
NC(=N)N1CCC[C@@H](C1)Cc2cccc3OCOc23	7W7	(3r)-3-[(2h-1,3-benzodioxol-4-yl)methyl]piperidine-1-carboximidamide
CN(C)Cc1ccc(F)c(c1)c2ccc3c([nH]c(N)c3C#N)c2	7W8	2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1h-indole-3-carbonitrile
Cc1n(Cc2cccc3ccccc23)c4cccc(OCC(O)=O)c4c1C(=O)C(N)=O	7W9	2-[2-methyl-1-(naphthalen-1-ylmethyl)-3-oxamoyl-indol-4-yl]oxyethanoic acid
Nc1cccc2[nH]cnc12	7WA	1h-benzimidazol-4-amine
N\1C=CSC\1=C/2C=Nc3ccccc/23	7WB	(2z)-2-indol-3-ylidene-3h-1,3-thiazole
CN[C@@H](CC(O)=O)C(=O)N(C)C	7WC	(3s)-4-(dimethylamino)-3-(methylamino)-4-oxidanylidene-butanoic acid
Nc1ncc2CC[C@H](Cn12)Cc3cccc4OCOc34	7WD	(6s)-6-[(2h-1,3-benzodioxol-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine
CN(C)Cc1ccc(NC2=C(Cl)C(=O)N(C)N=C2)cc1	7WE	4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2h)-one
O[C@H](CN1CCN(CC1)CC(O)C[S](O)(=O)=O)C[S](O)(=O)=O	7WF	2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid
Nc1[nH]c(cn1)C2CC2	7WG	5-cyclopropyl-1h-imidazol-2-amine
COCC(=O)Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O	7WH	2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-carboxylic acid
COCCNC(=O)Nc1cccc(Cl)c1	7WI	1-(3-chlorophenyl)-3-(2-methoxyethyl)urea
N[C@@H](CCNC(=O)c1cc(nc(c1)c2ccccn2)c3ccccn3)C(O)=O	7WJ	(2s)-2-amino-4-[([1~2~,2~2~:2~6~,3~2~-terpyridine]-2~4~-carbonyl)amino]butanoic acid
COC1=CC(=O)N(C)c2c(OC[C@@H](O)C(C)(C)O)cccc12	7WK	foliosidine 
CCOc1ccc(cc1CSc2ccsc2C(=O)N[S](=O)(=O)c3ccccc3)C(F)(F)F	7WL	3-{[2-ethoxy-5-(trifluoromethyl)benzyl]sulfanyl}-n-(phenylsulfonyl)thiophene-2-carboxamide
CN1N=CC(=C(Cl)C1=O)Nc2ccc3CCNCc3c2	7WN	4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2h)-one
Oc1ccc2ccccc2c1C=O	7WO	2-hydroxynaphthalene-1-carbaldehyde
Nc1nc(N)c2nc(C=O)cnc2n1	7WP	2,4-diaminopteridine-6-carbaldehyde
COc1ccc(O)c(C=O)c1	7WQ	2-hydroxy-5-methoxybenzaldehyde
COc1cc(cc(O)c1O)C(O)=O	7WR	3-methoxy-4,5-bis(oxidanyl)benzoic acid
O[C@H](CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O)CCc2ccccc2	7WT	z-7-[(1r,2r,3r,5s)-3,5-bis(oxidanyl)-2-[(3r)-3-oxidanyl-5-phenyl-pentyl]cyclopentyl]hept-5-enoic acid
COC(=O)[C@@]1(C)OC(=O)[C@@H]2[C@@]3(C)[C@H](O)C(=O)[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]3C=C(C)[C@@]2(C)C1=O	7WU	methyl (2s,4ar,4bs,5s,6as,10as,10bs,12as)-2,4b,7,7,10a,12,12a-heptamethyl-5-oxidanyl-1,4,6,8-tetrakis(oxidanylidene)-4a,5,6a,9,10,10b-hexahydronaphtho[1,2-h]isochromene-2-carboxylate
OC(=O)c1ccccc1Br	7WV	2-bromobenzoic acid
COc1ccc(cc1)n2nc(cc2c3ccccc3Cl)C(=O)N4CC[C@@H](O)C4	7WW	[5-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-[(3r)-3-oxidanylpyrrolidin-1-yl]methanone
COC(=O)[C@@]12C(=O)[C@@](C)(O)C(=O)[C@]1(C)C(=C[C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4C(=O)[C@@H](O)[C@]23C)C	7WX	methyl (5s,7s,8s,9s,10s,13r,14r,16s)-4,4,8,10,12,13,16-heptamethyl-7,16-bis(oxidanyl)-3,6,15,17-tetrakis(oxidanylidene)-2,5,7,9-tetrahydro-1h-cyclopenta[a]phenanthrene-14-carboxylate
Cc1nnn2CCN(c3ccc(Cl)cc3)c4cc(ccc4c12)c5ccc(N)nc5	7WY	5-[7-(4-chlorophenyl)-1-methyl-6,7-dihydro-5h-[1,2,3]triazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine
CN1N=CC(=C(Cl)C1=O)Nc2ccc(CN)cc2	7WZ	5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3(2h)-one
COC(=O)[C@@](C)(O)C(=O)[C@@]1(C)[C@H](C(O)=O)[C@@]2(C)[C@H](O)C(=O)[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2C=C1C	7X0	(1r,2s,4as,4bs,8as,10s,10as)-2-[(2s)-3-methoxy-2-methyl-2-oxidanyl-3-oxidanylidene-propanoyl]-2,3,4b,8,8,10a-hexamethyl-10-oxidanyl-7,9-bis(oxidanylidene)-1,4a,5,6,8a,10-hexahydrophenanthrene-1-carboxylic acid
COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCCC5	7X1	n-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
COc1cc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)cc(OC)c1OC	7X2	n'-(5-chloro-1,3-benzodioxol-4-yl)-n-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
COc1ccc(Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2)cc1Cl	7X3	n'-(3-chloro-4-methoxy-phenyl)-n-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
N[S](=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1	7X4	3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide
C[S](=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1	7X5	n'-(5-chloro-1,3-benzodioxol-4-yl)-n-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
C[S](=O)(=O)Nc1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1	7X6	n-[3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
Clc1ccc2OCOc2c1Nc3ccnc(Nc4cccc(c4)N5CCOCC5)n3	7X7	n'-(5-chloro-1,3-benzodioxol-4-yl)-n-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
NC(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1	7X8	3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzamide
C[C@@H]1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O	7X9	(12~{r})-7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
NCCCCCCC(=O)NO	7XA	7-amino-n-hydroxyheptanamide
CNC(=O)CN1C(=O)N=C(Nc2ccc(OC(F)F)cc2C)N(Cc3cc(F)c(F)c(F)c3)C1=O	7XB	2-[4-[[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]amino]-2,6-bis(oxidanylidene)-3-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazin-1-yl]-n-methyl-ethanamide
N[C@H](Cc1ccc(NC(N)=N)cc1)C(O)=O	7XC	(2r)-2-azanyl-3-(4-carbamimidamidophenyl)propanoic acid
Oc1c(cccc1c2cccc(CNC(=O)Nc3ccccc3)c2)c4[nH]c5ccncc5c4	7XD	1-[[3-[2-oxidanyl-3-(1~{h}-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-phenyl-urea
CN1N=CC(=C(Cl)C1=O)Nc2ccc3CNCCc3c2	7XE	4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2h)-one
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCS)C(O)=O)c1O	7XF	(2~{s})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-sulfanyl-butanoic acid
CN(C)[C@H]1CN(C[C@@H]1c2ccc(cc2)c3cnn(CC(N)=O)c3)Cc4c(C)cccc4F	7XG	2-[4-(4-{(3s,4r)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl}phenyl)-1h-pyrazol-1-yl]acetamide
COc1ncc(cc1[S](=O)(=O)Nc2ccnc(c2)c3ccc(CN4CCN(CC4)C(C)C)cc3F)N5CCOCC5	7XH	~{n}-[2-[2-fluoranyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-yl]-2-methoxy-5-morpholin-4-yl-pyridine-3-sulfonamide
Nc1nc(Cl)nc2n(Cc3cccc(OCC(F)F)c3)cnc12	7XI	2-chloro-9-(3-(2,2-difluoroethoxy)benzyl)-9h-purin-6-amine
Nc1nccc2cc(NC(=O)NCc3ccccc3)ccc12	7XJ	1-(1-azanylisoquinolin-6-yl)-3-(phenylmethyl)urea
CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C2CC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O	7XK	n~2~-[(2s)-2-{[(benzyloxy)carbonyl]amino}-2-cyclopropylacetyl]-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-l-leucinamide
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)CCO)[C@@H](O)[C@H]2O	7XL	[[(2r,3s,4r,5r)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-(2-hydroxyethyl)phosphinic acid
Nc1ccc2c(ccnc2N)c1	7XM	isoquinoline-1,6-diamine
COc1ncc(cc1[S](=O)(=O)Nc2cncc(c2)C#CCN3CCN(CC3)C(C)C)C4=CCOCC4	7XN	5-(3,6-dihydro-2~{h}-pyran-4-yl)-2-methoxy-~{n}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-sulfonamide
CC(C)n1c(Nc2ccccc2)nc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc13	7XO	n2-[4-(4-methylpiperazin-1-yl)phenyl]-n8-phenyl-9-propan-2-yl-purine-2,8-diamine
N[C@H]1C[C@@H](N)[C@H](O[C@H]2OC[C@@H](O)[C@H](N)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N	7XP	(1r,2s,3s,4r,6s)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-d-xylopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-d-glucopyranoside
Nc1ncnc2n(cnc12)[C@H]3[C@H](O)[C@H](O)[C@@H](CCO)[C@H]3F	7XQ	(1r,2s,3s,4r,5r)-3-(6-aminopurin-9-yl)-4-fluoranyl-5-(2-hydroxyethyl)cyclopentane-1,2-diol
CN1CCN(CC1)c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C6CCCC6)c4n3)cc2	7XR	9-cyclopentyl-n2-[4-(4-methylpiperazin-1-yl)phenyl]-n8-phenyl-purine-2,8-diamine
COc1ccc(OC2CN(C2)c3ncnc4n(C)nc(CC(C)C)c34)cc1	7XS	4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1h-pyrazolo[3,4-d]pyrimidine
CC(C)[C@](C)(NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	7XT	n-[(benzyloxy)carbonyl]-3-methyl-l-isovalyl-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-l-leucinamide
CN1CCN(CC1)c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C6CCCCC6)c4n3)cc2	7XU	9-cyclohexyl-n2-[4-(4-methylpiperazin-1-yl)phenyl]-n8-phenyl-purine-2,8-diamine
COc1ccccc1CCOc2cncc3nnc(CC(C)C)n23	7XV	5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine
COc1ncc(cc1N[S](=O)(=O)c2ccccc2)C3=CCOCC3	7XW	n-[5-(3,6-dihydro-2h-pyran-4-yl)-2-methoxy-pyridin-3-yl]benzenesulfonamide
Cn1cc(cc1C(N)=O)C(=O)c2cccc(Cl)c2Cl	7XX	4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrole-2-carboxamide
OC(=O)C(=O)N(Cc1sc(cc1)[S](=O)(=O)NCCC(c2ccccc2)c3ccccc3)Cc4cccc(Cl)c4	7XY	{(3-chlorobenzyl)[(5-{[(3,3-diphenylpropyl)amino]sulfonyl}-2-thienyl)methyl]amino}(oxo)acetic acid
COc1ccc2C(=C(CCC(=O)N(CC(O)=O)CC(O)=O)C(=O)Oc2c1)C	7XZ	2-[2-hydroxy-2-oxoethyl-[3-(7-methoxy-4-methyl-2-oxidanylidene-chromen-3-yl)propanoyl]amino]ethanoic acid
Cn1cc(cc1C(=O)NCCNC(=O)c2cc(cn2C)C(=O)c3cccc(Cl)c3Cl)C(=O)c4cccc(Cl)c4Cl	7Y0	4-[2,3-bis(chloranyl)phenyl]carbonyl-n-[2-[[4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrol-2-yl]carbonylamino]ethyl]-1-methyl-pyrrole-2-carboxamide
CCCOc1cncc2nnc(n12)c3cnn(C)c3c4ccc(CC)cc4	7Y1	3-[5-(4-ethylphenyl)-1-methyl-1h-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine
CC(C)(C)C[C@H](NC(=O)C(C)(C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	7Y2	n-[(benzyloxy)carbonyl]-2-methyl-l-alanyl-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-l-leucinamide
Brc1sc(cc1)[S](=O)(=O)n2cccn2	7Y3	1-(5-bromanylthiophen-2-yl)sulfonylpyrazole
CCc1ccc(cc1)c2n(C)ncc2c3nn(C)c4ncnc(N5CC[C@H](C5)N(C)C)c34	7Y4	(3r)-1-{3-[5-(4-ethylphenyl)-1-methyl-1h-pyrazol-4-yl]-1-methyl-1h-pyrazolo[3,4-d]pyrimidin-4-yl}-n,n-dimethylpyrrolidin-3-amine
CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](C[P](O)(O)=O)NC(=O)c2cc(nc(n2)c3ccccc3)N4CC[C@@H](C4)OC	7Y5	selatogrel
COc1cccc(CC(=N)NC(=O)c2ccc(Cl)cc2OC3CCNCC3)c1	7Y6	4-chloranyl-n-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide
Oc1n(ncc1C(=O)Nc2ccc3N=CNC(=O)c3c2)c4cccc(CNC(=O)Nc5ccccc5)c4	7Y7	5-hydroxy-n-(4-oxo-3h-quinazolin-6-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide
C[C@@H](N)[C@@H](O)c1cccc(O)c1	7Y8	3-[(2r)-2-azanyl-1-oxidanyl-propyl]phenol
CC(C)(c1ccc(O)cc1)c2ccc(OCc3cccc(COc4ccc(cc4)C(N)=N)c3)cc2	7Y9	4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
C[C@H](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3	7YA	(2s)-2-hydroxy-n-[[3-[5-hydroxy-4-(1h-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide
OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)C3(CC3)NC(=O)OCc4ccccc4	7YB	benzyl (1-{[(2s)-3-cyclohexyl-1-({(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamoyl}cyclopropyl)carbamate
Oc1cc(\C=C(/C#N)C(=O)N2CCCOC2)cc(c1O)[N+]([O-])=O	7YC	(e)-3-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1,3-oxazinan-3-ylcarbonyl)prop-2-enenitrile
FC(F)(F)[C@]1(CC(=NNC1=O)c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)c5cccc6ncccc56	7YE	n-[4-[(5r)-6-oxidanylidene-5-quinolin-5-yl-5-(trifluoromethyl)-1,4-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
NC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@@H]1NC(=O)C=C1)C=O	7YF	(2r)-n-[2-[[(2s)-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-1,2-dihydropyrrole-2-carboxamide
CN(C)CCN[S](=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3cccnc3	7YG	3-amino-6-(4-{[2-(dimethylamino)ethyl]sulfamoyl}phenyl)-n-pyridin-3-ylpyrazine-2-carboxamide
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)c1cc(Br)cc(I)c1	7YH	2-[[(2r)-2-(3-bromanyl-5-iodanyl-phenyl)carbonyloxy-3-tetradecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C4CC4	7YI	benzyl [(1s)-1-cyclopropyl-2-{[(2s)-3-cyclopropyl-1-({(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]amino}-2-oxoethyl]carbamate
CC(C)[C@@H](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3	7YJ	(2r)-2-hydroxy-n-[[3-[5-hydroxy-4-(1h-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-methylbutanamide
C[C@@H]1CC(=O)N(N=C1c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C5CCOCC5	7YK	n-[4-[(4r)-4-methyl-1-(oxan-4-yl)-6-oxidanylidene-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
OC(=O)[C@@H]1NC(=O)C=C1	7YL	(2r)-5-oxidanylidene-1,2-dihydropyrrole-2-carboxylic acid
Cc1onc(C)c1NC(=O)NCc2cccc(c2)n3ncc(C(=O)Nc4ccc5nc(N)[nH]c5c4)c3O	7YM	n-(2-amino-1h-benzimidazol-5-yl)-1-[3-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]methyl]phenyl]-5-hydroxypyrazole-4-carboxamide
CC(C)(O)c1coc(c1)[S](=O)(=O)NC(=O)Nc2c3CCCc3cc4C=CCc24	7YN	1-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5-tetrahydro-s-indacen-4-yl)urea
OC(=O)[C@H]1CCC(=O)N1	7YO	(2r)-5-oxidanylidenepyrrolidine-2-carboxylic acid
CO[C@H](C(=O)NCc1ccc(CN)cc1OCC(N)=O)c2ccc(O)cc2	7YP	(2~{s})-~{n}-[[4-(aminomethyl)-2-(2-azanyl-2-oxidanylidene-ethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxy-ethanami de
C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O	7YQ	o-tert-butyl-n-{[(3-chlorophenyl)methoxy]carbonyl}-l-threonyl-3-cyclohexyl-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-alaninamide
NC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@H]1CCC(=O)N1)C(=O)Nc2ccc(cc2)[N+]([O-])=O	7YR	5-oxo-d-prolylglycyl-n-(4-nitrophenyl)-l-argininamide
C[C@H]1Oc2nc(cnc2N)c3c(C)nn(CCO)c3CN(C)C(=O)c4ccc(F)c(Cl)c14	7YS	(10r)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1h-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10h)-one
C[C@@H]1CC(=O)N(C)N=C1c2ccc(NC(=O)N3Cc4cccnc4C3)cc2	7YT	n-[4-[(4r)-1,4-dimethyl-6-oxidanylidene-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
COc1cc2[nH]c(cc2cc1O)C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c6[nH]c(cc56)C(=O)N7CCc8c9cc([nH]c9c(OC)c(O)c78)C(=O)SC	7YU	(+)-yatakemycin
Cc1cc(C)c(NC(=O)[C@H]2C[C@@H]3CC[C@H]2C3)c(C)c1	7YV	(1s,2s,4r)-n-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamid
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1cccc(Cl)c1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	7YW	o-tert-butyl-n-{[(3-chlorophenyl)methoxy]carbonyl}-l-threonyl-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-leucinamide
C[C@@H]1CC(=O)N(N=C1c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C5CCCC5	7YX	n-[4-[(4r)-1-cyclopentyl-4-methyl-6-oxidanylidene-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
Cn1cnc(CN2C(=O)N=C(Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(F)c(F)cc5F)C2=O)n1	7YY	6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
CC(C)[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O	7YZ	n-{[(3-chlorophenyl)methoxy]carbonyl}-l-valyl-3-cyclohexyl-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-alaninamide
COc1n[nH]c2ncc(cc12)C#Cc3c(F)ccc(N[S](=O)(=O)c4cccc(Br)c4)c3F	7Z0	n-[2,4-bis(fluoranyl)-3-[2-(3-methoxy-1h-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]phenyl]-3-bromanyl-benzenesulfonamide
CCOc1ccc(F)c(c1)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[C@@H]4c5ccccc5	7Z1	(2~{r})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluoranyl-phenyl)-1-[(2~{r})-2-phenylpyrrolidin-1-yl]ethanone
NCCCCN1N=C(C[C@@H](C1=O)c2cccc3ncccc23)c4ccc(NC(=O)N5Cc6ccncc6C5)cc4	7Z2	n-[4-[(5r)-1-(4-azanylbutyl)-6-oxidanylidene-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
NCc1cccc(c1)N2CCCC2	7Z3	1-(3-pyrrolidin-1-ylphenyl)methanamine
Oc1n(ncc1C(=O)Nc2ccc3C=NC(=O)c3c2)c4cccc(CNC(=O)Nc5ccccc5)c4	7Z4	5-hydroxy-n-(1-oxo-1h-isoindol-6-yl)-1-(3-{[(phenylcarbamoyl)amino]methyl}phenyl)-1h-pyrazole-4-carboxamide
CCC(=O)Nc1ccc(cc1C(O)=O)N(C)Cc2cccnc2	7Z5	5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid
Clc1cnc(NCc2cccnc2)nc1Nc3ccc4NC(=O)Cc4c3	7Z6	5-[[5-chloranyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one
OC[C@H](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3	7Z7	(2s)-2,3-dihydroxy-n-[[3-[5-hydroxy-4-(1h-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide
CCCCCCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	7Z8	n-methyl-n-[(2s,3r,4r,5r)-2,3,4,5,6-pentakis(oxidanyl)hexyl]nonanamide
Cc1ccc2N=C(N)NC(=O)c2c1Sc3ccncc3	7Z9	2-azanyl-6-methyl-5-pyridin-4-ylsulfanyl-3h-quinazolin-4-one
CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[C@@H]4c5ccccc5	7ZA	2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
Cc1cc(C)cc(Nc2nccc(n2)c3n(cnc3c4ccc(Br)cc4)C5CCNCC5)c1	7ZB	4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1h-imidazol-5-yl]-n-(3,5-dimethylphenyl)pyrimidin-2-amine
COc1ccc2[nH]cc(CN(C)C)c2c1	7ZC	1-(5-methoxy-1h-indol-3-yl)-n,n-dimethyl-methanamine
O[C@@H](Cc1ccccc1)C(=O)NCc2cccc(c2)n3ncc(c3O)c4[nH]c5ccncc5c4	7ZD	(2s)-2-hydroxy-n-[[3-[5-hydroxy-4-(1h-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylpropanamide
[O-][N+](=O)c1cccc2ncccc12	7ZE	5-nitroquinoline
Nc1ncnc(Nc2ccccc2)n1	7ZF	n-phenyl-1,3,5-triazine-2,4-diamine
Nc1[nH]c2cc(NC(=O)Cc3cccc(Cl)c3)ccc2n1	7ZG	n-(2-amino-1h-benzimidazol-5-yl)-2-(3-chlorophenyl)acetamide
COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1	7ZH	methyl 6-[4-[[~{n}-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
C[S](=O)(=O)N(CC(N)=O)c1cccc(CC(=O)Nc2ccc3nc(N)[nH]c3c2)c1	7ZJ	n-(2-amino-1h-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]phenyl]acetamide
Cc1cc(C)cc(Oc2nccc(n2)c3n(cnc3c4ccc(I)cc4)[C@@H]5CCN(CCN)C5)c1	7ZK	2-[(3r)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1h-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
Nc1ncc(Cl)c(Nc2ccccc2)n1	7ZL	5-chloro-n4-phenylpyrimidine-2,4-diamine
Nc1ccc(NC(=O)c2cnn(c2O)c3ccccc3)cn1	7ZM	n-(6-aminopyridin-3-yl)-5-hydroxy-1-phenylpyrazole-4-carboxamide
OC(=O)c1ccccc1CCN2C(=S)NN=C2c3cccc(OCCN4CCOCC4)c3	7ZN	2-[2-[3-[3-(2-morpholin-4-ylethoxy)phenyl]-5-sulfanylidene-1h-1,2,4-triazol-4-yl]ethyl]benzoic acid
Clc1cncnc1Nc2ccc3NC(=O)Cc3c2	7ZO	5-[(5-chloranylpyrimidin-4-yl)amino]-1,3-dihydroindol-2-one
Oc1n(ncc1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5c(F)cccc5F)c4	7ZP	1-(2,6-difluorophenyl)-3-[[3-[5-hydroxy-4-(1h-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]urea
C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1)c2ccccc2	7ZQ	3-chloranyl-n-[2-oxidanylidene-2-[[(1s)-1-phenylethyl]amino]ethyl]benzamide
COc1ccc(cc1OC)[S](=O)(=O)Nc2scc(n2)c3cccc(c3)[N+]([O-])=O	7ZR	3,4-dimethoxy-n-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
OC(=O)c1cccc(C=O)c1O	7ZS	3-methanoyl-2-oxidanyl-benzoic acid
Cc1cc(C)cc(Oc2nccc(n2)c3n(cnc3c4ccc(I)cc4)[C@H]5CCN(CCN)C5)c1	7ZT	2-[(3s)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1h-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C\3C[C@@H](O)C[C@H](O)C\3=C	7ZU	(1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(e,2r,5s)-5,6-dimethyl-6-oxidanyl-hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydr o-1h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
OC(=O)Cc1cc(O)ccc1Nc2c(Cl)cccc2Cl	7ZV	5-hydroxydiclofenac
CC(C)C[C@H]1NC(=O)N(CC(=O)Nc2ccc(cc2)C(F)(F)F)C1=O	7ZW	2-[(4~{r})-4-(2-methylpropyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]-~{n}-[4-(trifluoromethyl)phenyl]ethanamide
Brc1conc1	7ZX	4-bromanyl-1,2-oxazole
Oc1n(ncc1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4	7ZY	1-[[3-[5-hydroxy-4-(1h-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylurea
Nc1nc(Cl)nc2n(Cc3cc(OCC(F)F)cc(OC(F)F)c3)cnc12	7ZZ	2-chloro-9-(3-(2,2-difluoroethoxy)-5-(difluoromethoxy)benzyl)-9h-purin-6-amine
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1[nH]c2ccccc2c1)C(C)C)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O	800	n-(1h-indole-2-carbonyl)-l-valyl-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-leucinamide
NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ncccc3[O-]	801	2-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}pyridin-3-olate
NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(F)ccc3[O-]	802	2-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-4-fluorobenzenolate
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12	803	lovastatin
C1CNC(=NC1)c2ccc(cc2)c3ccc(cc3)c4[nH]c5cc(ccc5c4)C6=NCCCN6	804	6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4'-(1,4,5,6-tetrahydropyrimidin-2-yl)biphenyl-4-yl]-1h-indole
Cc1ccc(cc1)[S](=O)(=O)n2ccc(c2)C(=O)NCc3occn3	805	1-(4-methylphenyl)sulfonyl-n-(1,3-oxazol-2-ylmethyl)pyrrole-3-carboxamide
CC(=N)N1CCC(CC1)Oc2ccc3c(c2)n(Cc4ccc5ccc(cc5c4)C(N)=N)c6ccccc36	806	7-[[2-[[1-(1-iminoethyl)piperidin-4-yl]oxy]-9h-carbozol-9-yl]methyl]naphthalene-2-carboximidamid
CC(C)Oc1cc(Cn2cnc3c(N)nc(Cl)nc23)cc(OCC(F)F)c1	807	2-chloro-9-(3-(2,2-difluoroethoxy)-5-isopropoxybenzyl)-9h-purin-6-amine
CC(C)[S](=O)(=O)N[C@H]1Cc2ccc(Cc3oc(cc3)C(F)(F)F)cc2C1	808	n-[(2s)-5-{[5-(trifluoromethyl)furan-2-yl]methyl}-2,3-dihydro-1h-inden-2-yl]propane-2-sulfonamide
Cn1cc(CCO)c2c1cc(c3ccccc3Cl)c4C(=O)NC(=O)c24	809	4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2h,6h)-dione
O[C@@H](c1ccncc1)c2ccc(OCCN3CCCC3)cc2	80A	(r)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
COc1ccc(c(Cl)c1)c2cc3c(cc2F)ncc4ncn(C5CCNCC5)c34	80C	8-(2-chloranyl-4-methoxy-phenyl)-7-fluoranyl-1-piperidin-4-yl-imidazo[4,5-c]quinoline
Nc1nc(Cl)nc2n(Cc3cc(OCC(F)F)cc(c3)c4ccncc4)cnc12	80D	2-chloro-9-(3-(2,2-difluoroethoxy)-5-(pyridin-4-yl)benzyl)-9h-purin-6-amine
COC(=O)c1ccc(NCCc2c[nH]c3ccccc23)c(c1)C(O)=O	80E	2-{[2-(1h-indol-3-yl)ethyl]amino}-5-(methoxycarbonyl)benzoic acid
N[C@@H](CS[C@H]1C=CN(C=C1C(N)=O)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O)C(O)=O	80F	(2r)-3-[[(4s)-3-aminocarbonyl-1-[(2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4h-pyridin-4-yl]sulfanyl]-2-azanyl-propanoic acid
NCc1ccc(cc1)c2sccc2	80G	1-(4-thiophen-2-ylphenyl)methanamine
CN(c1ncccc1CNc2ccnc(n2)c3[nH]c4c(F)c(Cl)ccc4n3)[S](C)(=O)=O	80H	~{n}-[3-[[[2-(6-chloranyl-7-fluoranyl-1~{h}-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-~{n}-methyl-methanesulfonamide
COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO[P](O)(O)=O	80I	[(3~{s})-3-[[(2~{s})-2-[(4-methoxy-1~{h}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{r})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2F	80J	2'-deoxy-2'-fluorocytidine 5'-(tetrahydrogen triphosphate)
CC(C)(C)OC(=O)NCCSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2	80K	tert-butyl (2-{[(2s)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate
OC(=O)CCNc1cc(Nc2ccc3NC(=O)Nc3c2)c(Cl)cc1[N+]([O-])=O	80L	3-[[4-chloranyl-2-nitro-5-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]amino]propanoic acid
Oc1c2Sc3cc(cc(Sc4cc(cc(Sc5cc(cc(Sc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O	80M	sulfonato-thiacalix[4]arene
C\C1=C/C[C@@H](O)\C(=C\CC(C)(C)/C=C/C1)C	80N	 (1r,2e,6e,9e)-2,5,5,9-tetramethylcycloundeca-2,6,9-trien-1-ol
COc1cccc(CC(=N)NC(=O)c2cccnc2OC3CCNCC3)c1	80O	n-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-pyridine-3-carboxamide
CCN(CC)[C@H]1[C@@H]2C[C@@H]3Cc4c(c(O)cc([C@@H]5CCCN5)c4C(F)(F)F)C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O	80P	(4s,4as,5ar,12as)-4-(diethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-8-[(2s)-pyrrolidin-2-yl]-7-(trifluoromethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
FC(F)(F)c1ccc(OC2CCNCC2)nc1	80Q	2-piperidin-4-yloxy-5-(trifluoromethyl)pyridine
[O-][N+](=O)c1ccc(Nc2ccc3NC(=O)Nc3c2)c(Cl)c1	80R	5-[(2-chloranyl-4-nitro-phenyl)amino]-1,3-dihydrobenzimidazol-2-one
C[C@H](Oc1cc(cc2sc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)nc12)C(O)=O)c4ccccc4	80S	2-[[3,4-bis(chloranyl)-5-methyl-1h-pyrrol-2-yl]carbonylamino]-4-[(1s)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](O)CO[P](O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC	80T	[(2r)-1-hexadecanoyloxy-3-[[3-[[(2r)-3-hexadecanoyloxy-2-[(z)-octadec-9-enoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-propan-2-yl] (z)-octadec-9-enoate
Cn1ccnc1COc2ccc(cc2Cl)c3nn([C@@H]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35	80U	1-[(3r)-3-[4-azanyl-3-[3-chloranyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CC1(C)CCN(C(=O)CCC(O)=O)c2ccc(cc12)C#Cc3ccc(O[S](F)(=O)=O)cc3	80V	4-[6-({4-[(fluorosulfonyl)oxy]phenyl}ethynyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2h)-yl]-4-oxobutanoic acid
CC1=CC(=O)C(=CC(=O)C1=C)O	80W	6-methyl-7-methylidene-3-oxidanyl-cyclohepta-2,5-diene-1,4-dione
CC(=O)N1CCNC(=O)[C@H]1CC(=O)Nc2cccc(Cl)c2	80X	n-(3-chlorophenyl)-2-[(2r)-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanamide
NCCO[P](O)(=O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	80Y	2-azanylethyl [(2r,3s,4s,5s,6s)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl hydrogen phosphate
CNC(=O)[C@@H](C1CCOCC1)N(C[C@H](c2ccccc2)c3ccccn3)C(=O)C4=CN(C)C(=O)C(=C4)C	80Z	1,5-dimethyl-~{n}-[(1~{r})-2-(methylamino)-1-(oxan-4-yl)-2-oxidanylidene-ethyl]-6-oxidanylidene-~{n}-[(2~{s})-2-phenyl-2-pyridin-2-yl-ethyl]pyridine-3-carboxamide
CCOC(=O)NC1=Nc2cc3nc(NC)[nH]c3cc2C(=O)N1	810	ethyl [2-(methylamino)-8-oxo-7,8-dihydro-1h-imidazo[4,5-g]quinazolin-6-yl]carbamate
OC(=O)c1ccnc(c1)N2CC(O)(C2)c3ccc(OCc4c(onc4c5c(Cl)cccc5Cl)C6CC6)cc3Cl	811	2-[3-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-chloranyl-phenyl]-3-oxidanyl-azetidin-1-yl]pyridine-4-carboxylic acid
C1CN[C@H](C1)COc2ccc(NCc3ccccc3)cc2	812	n-benzyl-4-[(2r)-pyrrolidin-2-ylmethoxy]aniline
CC/1=C/CC(C)(C)\C=C\C[C@]2(C)OC3=C(C[C@H]2C[C@@H]/1O)C(=CC(=O)C(=C3)O)C	813	(1~{s},3~{r},11~{r},13~{s},14~{z},18~{e})-1,8,14,17,17-pentamethyl-5,13-bis(oxidanyl)-2-oxatricyclo[9.9.0.0^{3,9}]icosa-4,7,9,14,18-pentaen-6-one
CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C(=C(NC(=O)\C(=C\C=C/[C@H](OC)[C@H](OC(N)=O)\C(=C\[C@@H](C)[C@H]1O)C)C)C2=O)c3ccccc3	814	[(3r,5s,6r,7r,11s,12z,14e)-5,11,21-trimethoxy-3,7,9,15-tetramethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-19-phenyl-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate
Nc1nccc2ccc(CN3CC[C@H](N[S](=O)(=O)c4sc5cccnc5c4)C3=O)cc12	815	thieno[3,2-b]pyridine-2-sulfonic acid [1-(1-amino-isoquinolin-7-ylmethyl)-2-oxo-pyrroldin-3-yl]-amide
Cc1cccc(COc2ccc(cc2Cl)c3nn([C@@H]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35)n1	816	1-[(3r)-3-[4-azanyl-3-[3-chloranyl-4-[(6-methylpyridin-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
NC(=N)NC(=N)SCc1cccc(c1)C(F)(F)F	817	1-{[n-(1-imino-guanidino-methyl)]sulfanylmethyl}-3-trifluoromethyl-benzene
CC[C@@H]1/C=C(C)/[C@@H](O)[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)\C(C)=C\[C@@H]4CC[C@@H](O)[C@@H](C4)OC	818	18-hydroxyascomycin
CCOC(=O)NCc1ccc(cc1)n2c(S)nnc2c3cc(C(C)C)c(O)cc3O	819	ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4h-1,2,4-triazol-4-yl}benzyl)carbamate
Cc1cc(OCC2(CC2)CONC(N)=N)cc(O[S](=O)(=O)c3ccccc3[S](C)(=O)=O)c1	81A	2-methanesulfonyl-benzenesulfonic acid 3-methyl-5-((1-amidinoaminooxymethyl-cyclopropyl)methyloxy)-phenylester
OC(=O)C(=O)NC1CCCC1	81B	(cyclopentylamino)(oxo)acetic acid
CCN1CCN(CC1)c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)C(C)C)n3)cc2NC(=O)C=C	81C	n-[5-[[5-chloranyl-4-[(2-propan-2-ylsulfonylphenyl)amino]pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxy-phenyl]prop-2-enamide
NC[C@H]1O[B-]2(O[C@@H]3[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]3O2)n4cnc5c(N)ncnc45)c6c(OCCO)ccc(Cl)c16	81D	(s)-3-(aminomethyl)-4-chloro-7-(2-hydroxyethoxy)benzo[c][1,2]oxaborol-1(3h)-ol
C[C@@H]1C\C=C\C=C\C=C\C=C\[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C/C=C/[C@@H](O)CC(=O)O1)C[C@H](O)[C@H]2C	81E	(1r,3s,5e,7s,11r,13e,15e,17e,19e,21r,23s,24r,25s)-11,24-dimethyl-1,3,7,21,25-pentakis(oxidanyl)-10,27-dioxabicyclo[21.3.1]heptacosa-5,13,15,17,19-pentaen-9-one
Cc1cccc(c1)[C@H]2CC[C@H](CC2)N3CCN(CC3)c4cncc(Br)c4	81F	1-(5-bromopyridin-3-yl)-4-[cis-4-(3-methylphenyl)cyclohexyl]piperazine
Cc1[nH]ncc1c2sc3C(=O)N[C@]4(CC[C@@](O)(CC4)c5ccc(F)cc5)Nc3c2	81G	(1s,4s)-4-(4-fluorophenyl)-4-hydroxy-6'-(5-methyl-1h-pyrazol-4-yl)-1'h-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'h)-one
O[C@@](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(cn3)c4ccc(OC(F)(F)F)cc4	81H	(2r)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1h-tetrazol-1-yl)-1-{5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl}propan-2-ol
Fc1ccc(cc1)c2ccc(cc2)N3C[C@@H](CC3=O)N4CCN(CC4)C(=O)c5occc5	81I	(4~{r})-1-[4-(4-fluorophenyl)phenyl]-4-[4-(furan-2-ylcarbonyl)piperazin-1-yl]pyrrolidin-2-one
CCOc1ccc(cc1)C(O)=O	81J	4-ethoxybenzoic acid
CCCCCC\C=C/CCCCCCCC=O	81K	(z)-hexadec-9-enal
CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O	81L	n-[(benzyloxy)carbonyl]-3-methyl-l-valyl-3-cyclopropyl-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-alaninamide
CCSc1ccc(cc1)C(O)=O	81M	4-(ethylsulfanyl)benzoic acid
C[C@@H](Oc1cc(cc2sc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)nc12)C(O)=O)c4ccccc4	81N	2-[[3,4-bis(chloranyl)-5-methyl-1h-pyrrol-2-yl]carbonylamino]-4-[(1r)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid
CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)c3c(C)ncc(C(O)=O)c3C	81O	5-[4-butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
CNc1ccc(cc1)C(O)=O	81P	4-(methylamino)benzoic acid
CCCCCCCCCCCCCCCCCCOC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C/C=C\C\C=C/C/C=C\CCCCC	81Q	[(2r)-1-[[(1s,2r,3r,4s,5s,6r)-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-3-octadecoxy-propan-2-yl] (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoate
N[C@@H](C[C@@H](S)CS)C(O)=O	81R	(4r)-4,5-disulfanyl-l-norvaline
N[C@@H](C[C@H](S)CS)C(O)=O	81S	(4s)-4,5-disulfanyl-l-norvaline
CC(=O)N[C@@H]1CC(C)(C)N(O)C1(C)C	81T	~{n}-[(3~{r})-2,2,5,5-tetramethyl-1-oxidanyl-pyrrolidin-3-yl]ethanamide
Nc1cc2nc3ccccc3nc2cc1O	81U	3-azanylphenazin-2-ol
C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO	81V	n-[(2s,3s)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzamide
NCC1=NNC(=O)c2ccccc12	81X	4-(aminomethyl)phthalazin-1(2h)-one
CC(C)Oc1ccc2[nH]nc(c3ccnc(c3)N4CCOCC4)c2c1	81Y	3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1h-indazole
CCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C(F)(F)F	820	(2s)-2-[[4-propoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid
CC(=O)N\C(=C/c1ccc(CC(O)=O)c(C=O)c1)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O	821	[4-((1z)-2-(acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acet ic acid
CC(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O	822	n-acetyl-n-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-4-[difluoro(phosphono)methyl]phenylalaninamide
N[C@@H](CC(=O)N(CCCS)CCCS)C(O)=O	823	n,n-bis(3-sulfanylpropyl)-l-asparagine
Oc1ccc2[nH]c3cc(c4ccccc4)c5C(=O)NC(=O)c5c3c2c1	824	9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2h,6h)-dione
O[P](O)(=O)C(F)(F)c1ccc(C[C@@H](C(=O)c2ccccc2)c3ccccc3)cc1Br	825	[{2-bromo-4-[(2r)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid
Oc1ccc(Cn2c3CN(CCc3c4ccccc24)C(=O)c5ccc(O)cc5)cc1	826	1,3,4,9-tetrahydro-2-(hydroxybenzoyl)-9-[(4-hydroxyphenyl)methyl]-6-methoxy-2h-pyrido[3,4-b]indole
CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O	827	(1r,2s,3s,4r,6s)-4,6-diamino-3-{[3-deoxy-4-c-methyl-3-(methylamino)-beta-l-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-d-glucopyranoside
Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(\C=C\[S](N)(=O)=O)c3C2=O	828	n-(3-chloropyridin-4-yl)-2-{3-[3-(1-methyl-1h-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-5-[(e)-2-sulfamoylethenyl]-3,4-dihydro-7h-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CNC(=O)c3ccncc3)[C@@H](O)[C@H]2O	829	5'-deoxy-5'-[(pyridin-4-ylcarbonyl)amino]cytidine
OC[C@@H](NC(=O)c1[nH]cc(c1)c2n[nH]cc2c3cccc(Cl)c3)c4ccc(F)c(Cl)c4	82A	(s)-n-(1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl)-4-(4-(3-chlorophenyl)-1h-pyrazol-3-yl)-1h-pyrrole-2-carboxamide
Cn1cc(Br)cc1C(=O)Nc2[nH]nc3c2CN(C(=O)N[C@H](CN4CCCC4)c5ccccc5)C36CC6	82B	3'-{[(4-bromo-1-methyl-1h-pyrrol-2-yl)carbonyl]amino}-n-[(1s)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1',4'-dihydro-5'h-spiro[cyclopropane-1,6'-pyrrolo[3,4-c]pyrazole]-5'-carboxamide
CN(C)[C@H]1CN(C[C@@H]1c2cn(C)c3ccccc23)Cc4c(F)cccc4Br	82D	(3r,4s)-1-[(2-bromo-6-fluorophenyl)methyl]-n,n-dimethyl-4-(1-methyl-1h-indol-3-yl)pyrrolidin-3-amine
COc1ccc(cc1)n2cc(nn2)c3sc(cc3)[S](N)(=O)=O	82E	5-[1-(4-methoxyphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide
CCCN(CCC)C[C@@H]1CCCCN1CCNC(=O)N2c3ccccc3C(=O)Nc4cccnc24	82F	n-[2-[(2s)-2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxidanylidene-5h-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
CN(C)[C@H]1CN(C[C@@H]1c2cn(C)c3ccccc23)[C@H]4CCc5cccc(F)c45	82G	(3r,4s)-1-[(1s)-7-fluoro-2,3-dihydro-1h-inden-1-yl]-n,n-dimethyl-4-(1-methyl-1h-indol-3-yl)pyrrolidin-3-amine
C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)c3cccc(c3)C(=O)N[C@@H]4CCOC4)c5ccc6OCCOc6c5	82H	velsecorat
CNC1=C(Cl)C(=O)N(C)N=C1	82I	4-chloranyl-2-methyl-5-(methylamino)pyridazin-3-one
CCc1cc2ccc1CCOC(=O)Nc3ccc(c(CN(C)C(=O)[C@@H]2Nc4cccc(c4)C(N)=O)c3)[S](=O)(=O)C(C)C	82J	3-{[(2r)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide
CCCCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C(F)(F)F	82K	(2s)-2-[[4-hexoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid
CCn1cncc1Cn2c(CN3CCC(CC3)c4cccc(OCc5ccc(F)cc5F)n4)nc6ccc(cc26)C(O)=O	82L	2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1h-imidazol-5-yl)methyl]-1h-benzimidazole-6-carboxylic acid
Cc1nc(sc1CO)[C@H](CN)NC(=O)c2[nH]c(cc2)c3ccc(Cl)c(F)c3	82M	n-{(1s)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3-fluorophenyl)-1h-pyrrole-2-carboxamide
N#C[Ni]12[S@@+]3[Fe]|456S[Fe]78|4[S+]5[Fe]1367[S@+]28	82N	nickel iron clsuter with cyanide bound
CC(C)C[C@@H]1C[C@@H](C1)c2nnc([C@H]3CN(C[C@@H]3C(=O)Nc4ccc(C)cc4C)C(C)=O)n2C5CC5	82O	(3r,4r)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-n-(2,4-dimethylphenyl)-1-ethanoyl-pyrrolidine-3-carboxamide
CC(=O)N1C[C@H](C[C@@H]1C(=O)Nc2cccc3ccccc23)c4ccccc4	82Q	(2~{r},4~{r})-1-ethanoyl-~{n}-naphthalen-1-yl-4-phenyl-pyrrolidine-2-carboxamide
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@H]3[C@@H]2C	82R	(1r,2s,4s,5'r,6r,7s,8r,9s,10r,12s,13s,16s,18s)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-10,16-diol
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](Br)C2	82S	(1r,2r,4r)-2-bromo-1,7,7-trimethylbicyclo[2.2.1]heptane
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OCCN	82T	[(2r)-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-oxidanyl-propyl] octadecanoate
CCCCNc1cc(cc(c1Oc2ccccc2)[S](N)(=O)=O)C(O)=O	82U	3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid
O=C1C=C(Oc2c1scc2c3ccc4OCCOc4c3)N5CCOCC5	82V	3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)-7h-thieno[3,2-b]pyran-7-one
CO[C@H]1C[C@H]2C=C[C@H]3[C@H]4O[C@@]2([C@@H]3[C@H](O)[C@@H](C)[C@H]4OC(=O)c5[nH]ccc5)C(=C/[C@@H](C)[C@H](OC1=O)[C@@H](C)O)/C	82W	[(1~{s},3~{r},4~{r},5~{r},6~{r},7~{s},8~{r},11~{s},13~{s},16~{s},17~{r},18~{e})-13-methoxy-5,17,19-trimethyl-6-oxidanyl-16-[(1~{r})-1-oxidanylethyl]-14-oxidanylidene-2,15-dioxatetracyclo[9.8.0.0^{1,7}.0^{3,8}]nonadeca-9,18-dien-4-yl] 1~{h}-pyrrole-2-carboxylate
CC(C)c1onc(c1COc2ccc3cc(sc3c2)c4cccc(c4)C(O)=O)c5c(Cl)cccc5Cl	82X	3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid
ONC(=O)c1ccc(cc1)c2csc3C(=O)C=C(Oc23)N4CCOCC4	82Y	n-hydroxy-4-[5-(morpholin-4-yl)-7-oxo-7h-thieno[3,2-b]pyran-3-yl]benzamide
CO[C@@H]1\C=C\C=C(/C)Cc2cc(NC(=O)C[C@H](O)\C(=C\[C@H](C)[C@H](CC1=O)OC(N)=O)C)c(Cl)c(OC)c2	82Z	[(5s,6e,8s,9s,12r,13e,15e)-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5-oxidanyl-3,11-bis(oxidanylidene)-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaen-9-yl] carbamate
[K]O[P](=O)(CC(=O)NCCCc1cccc(Oc2ccccc2)c1)O[K]	830	dipotassium (2-oxo-2-{[3-(3-phenoxyphenyl)propyl]amino}ethyl)phosphonate
CN(C)Cc1ccc(cc1)c2cnn3c(ccnc23)c4cccc(NC(=O)c5cccc(c5)C(F)(F)F)c4	831	n-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide
Cn1nc(cc1N)c2ccc3OCOc3c2	833	3-(1,3-benzodioxol-5-yl)-1-methyl-1h-pyrazol-5-amine
CC(C)c1n(NC(=O)c2ccc3OCCOc3c2C)c(nc1C)c4ccccc4Cl	834	n-[2-(2-chlorophenyl)-4-methyl-5-(1-methylethyl)-1h-imidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CC1=Nc2cccc(N)c2C(=O)N1[C@H]3CCC(=O)NC3=O	835	(3s)-3-(5-azanyl-2-methyl-4-oxidanylidene-quinazolin-3-yl)piperidine-2,6-dione
Cn1nccc1c2nnc(N3CCC(CC3)N(C)C(=O)c4ccc(cc4C(F)(F)F)[N+]([O-])=O)c5ccccc25	836	n-methyl-n-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide
CCOC(=O)c1ccc(cc1)c2csc3C(=O)C=C(Oc23)N4CCOCC4	837	ethyl 4-[5-(morpholin-4-yl)-7-oxo-7h-thieno[3,2-b]pyran-3-yl]benzoate
CO[C@@H]1CC/C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@@H]3CCC[N@@](N3)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C	838	18-methoxy-2,11,17-trimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone
OC(=O)CCn1c2ccc(O)cc2c3c1cc(c4ccccc4)c5C(=O)NC(=O)c35	839	3-(9-hydroxy-1,3-dioxo-4-phenyl-2,3-dihydropyrrolo[3,4-c]carbazol-6(1h)-yl)propanoic acid
NC1=Nc2[nH]c(CCNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1	83A	n-(4-{[2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzene-1-carbonyl)-l-glutamic acid
C[C@H](CCO[P](O)(=O)O[P](O)(O)=O)CCC=C(C)C	83B	[(3s)-3,7-dimethyloct-6-enyl] phosphono hydrogen phosphate
Oc1ccc(cc1)/C(F)=C/c2cc(O)cc(O)c2	83D	5-[(z)-2-fluoro-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
COC1=CC(=O)N([C@H]1Cc2ccc(cc2)c3ccccc3)C(=O)CC[C@H](CCc4ccccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C	83E	n,n-dimethyl-l-valyl-l-leucyl-n-[(3s)-6-{(2s)-2-[([1,1'-biphenyl]-4-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-l-leucinamide
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](C)C[C@H]1C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	83F	tert-butyl-n-[(2s)-3-methyl-1-[(2s,4s)-4-methyl-2-[[(2s)-1-oxidanyl-3-[(3s)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]carbamate
COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c4ccccc4)c12	83G	1-[(2r)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1h-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CCN1C(=O)C(C)(C)c2cc3[nH]c4c(CCCc5c(C)n[nH]c45)c3cc12	83H	8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1h)-one
CCOC(=O)CC(=O)CCl	83I	ethyl 4-chloranyl-3-oxidanylidene-butanoate
COc1cnc(n2cnc(C)n2)c3[nH]cc(C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5)c13	83J	1-[4-(benzenecarbonyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1h-1,2,4-triazol-1-yl)-1h-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
COC1=CC(=O)N([C@H]1Cc2c[nH]c3ccccc23)C(=O)CC[C@H](CCc4ccccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C	83K	n,n-dimethyl-l-valyl-l-leucyl-n-[(3s)-6-{(2s)-2-[(1h-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-l-leucinamide
[Fe]1[N@@]2C3=NC4=NC(=C(c5ccccc5)c6ccc(N=C7C=CC(=N7)C(=C2C=C3)c8ccccc8)n16)C=C4	83L	10,20-diphenyl-5,15-diaza-porphyrin containing fe
CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](Cc1ccc(O)cc1)C2=NCC[C@H](N2)C(=O)NCC(N)=O)C(O)=O	83M	n-[(1r)-1-{(6s)-6-[(2-amino-2-oxoethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl]-n~2~-tetradecanoyl-l-glutamine
CO[C@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	83N	tert-butyl-n-[(2s)-1-[(2s,4s)-4-methoxy-2-[[(2s)-1-oxidanyl-3-[(3s)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate
N[C@@H](Cc1[nH]cnn1)C(O)=O	83O	(2s)-2-azanyl-3-(4h-1,2,4-triazol-3-yl)propanoic acid
CNC(=O)[C@H]1Cc2c(CN1C(=O)c3occc3CNc4ccc5nccnc5c4)[nH]c6ccccc26	83P	(r)-n-methyl-2-(3-((quinoxalin-6-ylamino)methyl)furan-2-carbonyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxamide
CC1(CN)CCN(CC1)c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2	83Q	6-[4-(aminomethyl)-4-methyl-piperidin-1-yl]-3-[2,3-bis(chloranyl)phenyl]sulfanyl-pyrazin-2-amine
s1c2ccccc2c3ccccc13	83R	dibenzothiophene
CC(C)c1cc(c(O)cc1C=O)C(=O)N2Cc3ccccc3C2	83S	5-hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylbenzaldehyde
CNCc1ccc(cc1)c2ccc3N([C@@H](C)C[C@@H](NC(=O)OC(C)C)c3c2)C(C)=O	83T	propan-2-yl n-[(2s,4r)-1-ethanoyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2h-quinolin-4-yl]carbamate
O=[S]1c2ccccc2c3ccccc13	83U	dibenzothiophene 5-oxide
N[C@H](CCC(O)=O)CCc1ccccc1	83V	(4s)-4-amino-6-phenylhexanoic acid
C[C@@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	83W	tert-butyl-n-[(2s,3r)-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-1-[(2s)-2-[[(2s)-1-oxidanyl-3-[(3s)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CC(=O)c1c(O)cc(O)cc1O	83X	1-[2,4,6-tris(oxidanyl)phenyl]ethanone
C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O	83Y	3-o-sulfo-alpha-l-rhamnopyranose
CO[C@@H]1\C=C\C=C(/C)Cc2cc(NC(=O)C[C@H](O)\C(=C\[C@H](C)[C@@H](O)CC1=O)C)c(Cl)c(OC)c2	83Z	(5~{s},6~{e},8~{s},9~{s},12~{r},15~{e})-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5,9-bis(oxidanyl)-2-azabicyclo[16.3.1]docosa-1(21),6,15,18(22),19-pentaene-3,11-dione
C[C@]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[C@@H]3[C@]4(C[C@@]56C[C@@]35O[C@@]6(C)[C@@H]4O)C=CC1=O	840	platensimycin a1
O=C(NCC1CCN(CC1)c2ccccn2)N3CCCC3	841	~{n}-[(1-pyridin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC2(CCCCC2)c3cccc(c3)n4cccn4	842	n-[(1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1h-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide
CC(=O)N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O	843	n-acetyl-n-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-o-phosphonotyrosinamide
COc1cc(cc(OC)c1OC)c2cncc(c2)c3ccc(cc3)N4CCNCC4	844	1-{4-[5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl}piperazine
C[C@H](N)C(=O)NCc1cccc(c1)N\2NC(=CC\2=C3\NN=C(O3)c4cccc5[nH]ccc45)C(F)(F)F	845	n-(3-{5-[5-(1h-indol-4-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-1h-pyrazol-1-yl}benzyl)-l-alaninamide
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4sccn4)C(=O)N(CC5CC5)[C@@H]1Cc6ccccc6	846	[4r--(1alpha,5alpha,7beta)]-3-[(cycloprophylmethyl)hexahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1h-1,3-diazepin] methyl-2-thiazolylbenzamide
NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(Br)c3[O-])[C@@H](CC([O-])=O)C([O-])=O	847	2-(3-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-5-bromo-4-oxidophenyl)succinate
Nc1ccccc1OCc2cccnc2	848	2-(pyridin-3-ylmethoxy)aniline
CNCCN1CCC(CC1)c2ccc3[nH]c(c(F)c3c2)c4ccccc4OC	849	2-{4-[3-fluoro-2-(2-methoxyphenyl)-1h-indol-5-yl] piperidin-1-yl}-n-methylethanamine
[Fe]|1|2|3|4|5|6|7|8(|[CH]9[C]|1=[C]|2[C]|3=[C]|49)|[C]%10=[C]|5[C]|6([C]|7=[C]|8%10)c%11cnnn%11c%12ccc(cc%12)[S](N)(=O)=O	84A	p-(5-ferrocenyl-1h-1,2,3-triazol-1-yl)benzenesulfonamide
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@H](CO)C[C@@H]3CCNC3=O	84C	tert-butyl-n-[(2s)-1-[(3s,3as,6ar)-3-[[(2s)-1-oxidanyl-3-[(3s)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate
NC[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O	84D	dibekacin
CC1=CN([C@H]2C[C@H](O)[C@@](CO[P](O)(O)=O)(O2)SC(F)(F)F)C(=O)NC1=O	84E	[(2s,3s,5r)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-2-(trifluoromethylsulfanyl)oxolan-2-yl]methyl dihydrogen phosphate
COc1ccc(cc1O)[C@H]2[C@H](C)C(=O)N2c3cc(OC)c(OC)c(OC)c3	84F	(3s,4r)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O	84G	arbekacin
COC1=CC(=O)N[C@H]1Cc2ccc(cc2)c3ccccc3	84H	(5s)-5-[([1,1'-biphenyl]-4-yl)methyl]-4-methoxy-1,5-dihydro-2h-pyrrol-2-one
COC(=O)c1cc(c(SCCc2ccccc2)cc1Cl)[S](N)(=O)=O	84I	methyl 2-chloranyl-4-(2-phenylethylsulfanyl)-5-sulfamoyl-benzoate
C[C@H](N[C@@H](c1cccc2nc(O)c(O)nc12)[P](O)(O)=O)c3ccc(Br)cc3	84J	[(r)-{[(1s)-1-(4-bromophenyl)ethyl]amino}(2,3-dihydroxyquinoxalin-5-yl)methyl]phosphonic acid
CCC(=O)N(c1ccccc1)C2(CCN(CCc3ccccc3)CC2)C(=O)OC	84K	carfentanil
O=C(Nc1cn2nc(Sc3nnc4ccccn34)ccc2n1)C5CC5	84M	n-{6-[([1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl}cyclopropanecarboxamide
COC1=CC(=O)N[C@H]1Cc2c[nH]c3ccccc23	84N	(5s)-5-[(1h-indol-3-yl)methyl]-4-methoxy-1,5-dihydro-2h-pyrrol-2-one
COC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S](N)(=O)=O	84O	methyl 4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzoate
Cn1cc(cn1)c2ccc3nnn(Cc4ccc5nc(NC(=O)C6CC6)cn5n4)c3c2	84P	n-(6-{[6-(1-methyl-1h-pyrazol-4-yl)-1h-benzotriazol-1-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide
CC(C)CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCC(C)C)O[P](O)(=O)OCCN	84Q	[(2s)-2-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-(13-methyltetradecanoyloxy)ethyl] 13-methyltetradecanoate
Nc1cc(O)cc(c1)c2nc3ccsc3c(n2)N4CCOCC4	84R	3-azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
Cn1cc(cn1)c2ccc3nnc(n3c2)C(F)(F)c4ccc5nc(NC(=O)C6CC6)cn5n4	84S	n-(6-{difluoro[6-(1-methyl-1h-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide
CC(C)[C@@H](O)[C@H](O)C(=O)N[P](O)(=O)OC[C@@H]1C[C@H](O)[C@@H](O1)n2cnc3c(N)ncnc23	84T	[(2s,4s,5r)-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methoxy-n-[(2s,3r)-4-methyl-2,3-bis(oxidanyl)pentanoyl]phosphonamidic acid
Oc1cc(NCc2ccc(F)cc2)cc(c1)c3nc4ccsc4c(n3)N5CCOCC5	84U	3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
Cn1cc(cn1)c2ccc3C(=O)NN=C(C[NH3+])c3c2	84W	[7-(1-methyl-1h-pyrazol-4-yl)-4-oxo-3,4-dihydrophthalazin-1-yl]methanaminium
Oc1cc(NCc2ccccc2)cc(c1)c3nc4ccoc4c(n3)N5CCOCC5	84X	3-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(phenylmethyl)amino]phenol
COC(=O)c1cc(c(Cl)cc1[S](=O)(=O)c2ccccc2)[S](N)(=O)=O	84Z	methyl 4-chloranyl-2-(phenylsulfonyl)-5-sulfamoyl-benzoate
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3sc4cccc(c5ccccc5)c4n3	851	n-{(1s)-1-cyclohexyl-2-oxo-2-[(2s)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl}-n~2~-methyl-l-alaninamide
CC(=O)N[C@@H](Cc1ccc(C(C(O)=O)C(O)=O)c(c1)C(O)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O	852	2-{4-[2-acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-carboxy-phenyl}-malonic acid
CC(=O)N[C@@H](Cc1ccc(CC(O)=O)c(c1)C(O)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O	853	5-[2-acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-carboxymethyl-benzoic acid
CCOC(=O)[C@@H]1CCCCN1[S](=O)(=O)Cc2ccccc2	854	ethyl (2s)-1-(benzylsulfonyl)piperidine-2-carboxylate
Cc1cccc(n1)c2nc(Nc3ccncc3)c4ccccc4n2	855	2-(6-methylpyridin-2-yl)-n-pyridin-4-ylquinazolin-4-amine
COC(=O)c1ccc(cc1)C(=O)OCCO	856	o 4-(2-hydroxyethyl) o 1-methyl benzene-1,4-dicarboxylate
CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1	857	4-({2-[(4-chloro-3-{[(2s)-1-methylpyrrolidin-2-yl]methoxy}phenyl)amino]-1,3-benzoxazol-5-yl}oxy)-n-methylpyridine-2-carboxamide
CC[C@@H]1/C=C(C)/C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)\C(C)=C\[C@@H]4CC[C@@H](Oc5ccc6n(CC)ccc6c5)[C@@H](C4)OC	858	c32-o-(1-ethyl-indol-5-yl)ascomycin
NC(=O)c1ccccc1Nc2ccnc(Nc3cccc(O)c3)n2	859	2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide
Clc1cc2NC(=O)Nc3cnc(C#N)c(OCCCCCOc2cc1NCc4ccncc4)n3	85A	18-chloro-2-oxo-17-[(pyridin-4-ylmethyl)amino]-2,3,11,12,13,14-hexahydro-1h,10h-4,8-(azeno)-9,15,1,3,6-benzodioxatriazacycloheptadecine-7-carbonitrile
Cc1cc(CN2N=CN(C2=O)c3ccc(OC(F)(F)F)cc3)cc(C)c1OC(C)(C)C(O)=O	85B	2-[2,6-dimethyl-4-[[5-oxidanylidene-4-[4-(trifluoromethyloxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methyl-propanoic acid
Cc1ccc(NC(=O)NCc2ccc3c(CN([C@H]4CCC(=O)NC4=O)C3=O)c2)cc1Cl	85C	1-(3-chloro-4-methylphenyl)-3-({2-[(3s)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1h-isoindol-5-yl}methyl)urea
CC1(C)[C@@H]2CC=C(CBr)[C@H]1C2	85D	(1s,5r)-2-(bromomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
Cn1ncc(c2ccc3C(=O)NN=C(C[NH3+])c3c2)c1c4c(F)cc5ccccc5c4C#N	85E	{7-[(5m)-5-(1-cyano-3-fluoronaphthalen-2-yl)-1-methyl-1h-pyrazol-4-yl]-4-oxo-3,4-dihydrophthalazin-1-yl}methanaminium
N[C@@H](CSC[C@H](N)C(O)=O)C(O)=O	85F	(2r)-2-azanyl-3-[(2r)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-propanoic acid
CCNC(=O)CC[C@H](N)C(O)=O	85G	n-ethyl-l-glutamine
Clc1ccc(cc1)C(c2ccc(Cl)cc2)[n+]3ccn(C[C@H](OCc4ccc(Cl)cc4Cl)c5ccc(Cl)cc5Cl)c3	85H	1-[bis(4-chlorophenyl)methyl]-3-[(2~{r})-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole
CNCCO[P](O)(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C	85I	[(2~{r})-2-[2-(methylamino)ethoxy-oxidanyl-phosphoryl]oxy-2-(13-methyltetradecanoyloxy)ethyl] 13-methyltetradecanoate
CCCNC(=O)CC[C@H](N)C(O)=O	85J	n-propyl-l-glutamine
Cn1ncc(c2ccc3C(=O)NN=C(C[NH3+])c3c2)c1c4c(F)c(Cl)cc(OC5CC5)c4C#N	85K	(7-{(5m)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluorophenyl]-1-methyl-1h-pyrazol-4-yl}-4-oxo-3,4-dihydrophthalazin-1-yl)methanaminium
N[C@@H](C[S-]([Au]Cl)[Au]Cl)C(O)=O	85L	[[(2~{r})-2-azanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold
C[C@@H]1[C@H]([C@@H](Oc2cc(O)ccc12)c3ccc(OCCN4CCCC4)cc3)c5ccc(O)cc5	85M	(2r,3s,4r)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2h-1-benzopyran-7-ol
CC(C)CCCCCCCCCCCC(=O)OC[C@H](OC[C@H](C[N+](C)(C)C)C(O)=O)OC(=O)CCCCCCCCCCCC(C)C	85N	[(2~{s})-2-[[(1~{r})-1,2-bis(13-methyltetradecanoyloxy)ethoxy]methyl]-3-oxidanyl-3-oxidanylidene-propyl]-trimethyl-azanium
COC(=O)[C@]1(CO)[C@H]2C[C@H]3c4n(C)c5c(OC)cccc5c4C[C@@H]1[N@@+]3(C)C\C2=C\C	85O	12-methoxy-nb-methylvoachalotine
OC(=O)c1cc(nc2ccc(O[S](F)(=O)=O)cc12)c3ccc(Cl)cc3	85P	2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid
ClCC(=O)N1C[C@H](C[C@@H]1C(=O)Nc2cccc(Cl)c2)c3ccccc3	85Q	(2r,4r)-1-(2-chloranylethanoyl)-n-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC	85R	[(2~{r})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{s},3~{s},5~{r},6~{s})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate
CC(=O)N1CCN(CC1)c2cccc(c2)c3cc(c4ccnn4C5CCOCC5)c6n3ncnc6N	85S	1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1h-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]2C#N	85T	4-amino-1-{2-cyano-2-deoxy-5-o-[(s)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-d-arabinofuranosyl}pyrimidin-2(1h)-one
COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC\C=C\[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1	85U	methyl 6-[4-[[~{n}-[(~{e})-3-[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
OCC1(CC1)c2ccc(cc2)c3cc4nc([nH]c4cc3Cl)O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56	85V	1,4:3,6-dianhydro-2-o-(6-chloro-5-{4-[1-(hydroxymethyl)cyclopropyl]phenyl}-1h-benzimidazol-2-yl)-d-mannitol
Oc1cc(O)c2c(O)cc(cc2c1)C3=NC=C(O)C(=O)N3	85W	5-oxidanyl-2-[4,5,7-tris(oxidanyl)naphthalen-2-yl]-1h-pyrimidin-6-one
Cn1c2ccccc2c3c1c4n(CCC#N)c5ccccc5c4c6CNC(=O)c36	85X	12-(2-cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5h-indolo[2,3-a]pyrrolo[3,4-c]carbazole
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3ccc4ccccc4c3)C(=O)NC2=O	85Y	2'-deoxy-5-{[(naphthalen-2-yl)methyl]carbamoyl}uridine 5'-(dihydrogen phosphate)
Cc1cc(F)ccc1C2=C(Cc3ccc(\C=C\C(O)=O)cc3)c4ccc(O)cc4OC2=O	85Z	(e)-3-[4-[[3-(4-fluoranyl-2-methyl-phenyl)-7-oxidanyl-2-oxidanylidene-chromen-4-yl]methyl]phenyl]prop-2-enoic acid
Clc1cccc(CC(=O)Nc2cncc3ccccc23)c1	860	2-(3-chlorophenyl)-n-(isoquinolin-4-yl)acetamide
COc1cc(CCCOC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC	861	3-(3,4,5-trimethoxyphenyl)propyl (2s)-1-(benzylsulfonyl)piperidine-2-carboxylate
CCC(=O)N1CCC[C@H](C1)n2nc(c3cn(nn3)c4ccc(cc4)C(C)=O)c5c(N)ncnc25	862	1-[(3~{r})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
COc1ccc(cc1OC2CCCC2)C3=NN(C(C)C)C(=O)C3(C)C	863	5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3h-pyrazol-3-one
CC(C)[C@H](NC(=O)OCc1ccccc1)[P@@](O)(=O)C[C@H](C(O)=O)c2cccc(CN)c2	864	(2s)-2-[3-(aminomethyl)phenyl]-3-[(r)-[(1r)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl]propanoic acid
Cc1ccnc(n2ccnc2)c1c3cccc4c(CCCOc5cccc6ccccc56)c(n(CC(=O)N7CCNCC7)c34)C(O)=O	865	7-[2-(1h-imidazol-1-yl)-4-methylpyridin-3-yl]-3-[3-(naphthalen-1-yloxy)propyl]-1-[2-oxo-2-(piperazin-1-yl)ethyl]-1h-indole-2-carboxylic acid
CCN(C[C@@](O)(CNC(=O)c1cnn(c1N)c2ccc(F)cc2)C(F)(F)F)C(=O)c3c(Cl)cccc3Cl	866	5-amino-n-[(2s)-2-({[(2,6-dichlorophenyl)carbonyl](ethyl)amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)-1h-pyrazole-4-carboxamide
COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCCC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1	867	methyl 6-[4-[[~{n}-[3-[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
C[C@@H](N)C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O	868	s-[2-[3-[[(2s)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (2r)-2-azanylpropanethioate
COc1ccc(cc1)c2c(C)c(ccc2[S](C)(=O)=O)C(=O)c3cnn(c3O)C(C)(C)C	869	(1-tert-butyl-5-hydroxy-1h-pyrazol-4-yl)[6-(methylsulfonyl)-4'-methoxy-2-methyl-1,1'-biphenyl-3-yl]methanone
CC(C)[C@H](NC(=O)CCc1ccccc1)[P@@](O)(=O)O[C@H](C(O)=O)c2cccc(NC(N)=N)c2	86A	(2s)-(3-{[amino(imino)methyl]amino}phenyl){[(s)-hydroxy{(1r)-2-methyl-1-[(3-phenylpropanoyl)amino]propyl}phosphoryl]oxy}acetic acid
CC(C)NC[C@H](O)COc1ccc(cc1)[S](N)(=O)=O	86B	4-{(2s)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide
Cc1nc2n(ncc2cc1Nc3c(F)cccc3Cl)c4csc(c4)C(=O)NC5COC5	86C	4-[5-(2-chloro-6-fluoroanilino)-6-methyl-1h-pyrazolo[3,4-b]pyridin-1-yl]-n-(oxetan-3-yl)thiophene-2-carboxamide
O[C@H]1c2c(CC1(F)F)c(Oc3cc(F)cc(c3)C#N)ccc2[S](=O)(=O)C(F)F	86D	3-({(1s)-7-[(difluoromethyl)sulfonyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1h-inden-4-yl}oxy)-5-fluorobenzonitrile
Cn1cc(NC(=O)c2[nH]cc(c2)C(=O)c3c(Cl)ccc(Cl)c3F)cn1	86E	4-[3,6-bis(chloranyl)-2-fluoranyl-phenyl]carbonyl-~{n}-(1-methylpyrazol-4-yl)-1~{h}-pyrrole-2-carboxamide
CSC(=N)N1CC[C@@H](C1)C(=O)NCCCC#C	86F	(3~{s})-1-(iminomethyl)-~{n}-pent-4-ynyl-pyrrolidine-3-carboxamide
COCc1cccc(CC(=O)Nc2ccc(cc2)c3c[nH]nc3)c1	86G	2-[3-(methoxymethyl)phenyl]-n-[4-(1h-pyrazol-4-yl)phenyl]acetamide
Clc1cccc(c1Cl)[S](=O)(=O)Nc2ccc(cc2)c3cc(C(=O)N[C@@H]4CCNC4)c5c[nH]nc5n3	86H	6-[4-[[2,3-bis(chloranyl)phenyl]sulfonylamino]phenyl]-~{n}-[(3~{r})-pyrrolidin-3-yl]-2~{h}-pyrazolo[3,4-b]pyridine-4-carboxamide
CCCc1nc2n(Cc3ccc4nc(sc4c3)c5ccccc5c6[nH]nnn6)ccc(C)c2n1	86I	6-[(7-methyl-2-propyl-imidazo[4,5-b]pyridin-4-yl)methyl]-2-[2-(1h-1,2,3,4-tetrazol-5-yl)phenyl]-1,3-benzothiazole
Cc1nc2ccc(F)cn2c1N	86J	6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine
CN(CC(=O)N1CCC(=CC1)c2c[nH]c3ncccc23)c4ccccc4	86K	2-[methyl(phenyl)amino]-1-[4-(1h-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2h)-yl]ethan-1-one
CC(C)Oc1ccc(CN)cc1Cl	86L	(3-chloranyl-4-propan-2-yloxy-phenyl)methanamine
COc1cc(C=O)c(OCc2cccn3ccnc23)cn1	86M	5-[(imidazo[1,2-a]pyridin-8-yl)methoxy]-2-methoxypyridine-4-carbaldehyde
N[C@@H](CCC(=O)O[P](O)(=O)OCc1oc(n2cnc3c(N)ncnc23)c(O)c1O)C(O)=O	86N	(2s)-5-[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)furan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-2-azanyl-5-oxidanylidene-pentanoic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)[C@@H](O)[C@H]3O	86P	[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate
Nc1cc2CCc3ccccc3c2nn1	86Q	5,6-dihydro-benzo[h]cinnolin-3-ylamine
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)[C@@H](O)[C@H]3O	86S	[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
CN1N=NN(C1=O)c2cccc(C)c2COc3cnn(c3)c4ccc(Cl)cc4	86T	metyltetraprole
Fc1cc2N=CN(CCC[C@H]3NCCCC3=O)C(=O)c2cc1F	86U	6,7-bis(fluoranyl)-3-[3-[(2r)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one
C[C@H]1CCN(CCOc2ccc(cc2)[C@@H]3Oc4cc(O)ccc4C(=C3c5ccc(O)cc5)C)C1	86V	(2s)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3s)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2h-1-benzopyran-7-ol
CN1C(=O)NC(=O)C(=C1c2ccc(Oc3ncccc3C(F)(F)F)cc2C)C	86W	1,5-dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxy-phenyl]pyrimidine-2,4-dione
Fc1cc2N=CN(CCC[C@H]3NCCCC3=O)C(=O)c2cc1Cl	86X	6-chloranyl-7-fluoranyl-3-[3-[(2r)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one
C[C@@H]1CCN(CCOc2ccc(cc2)[C@@H]3Oc4cc(O)ccc4C(=C3c5ccc(O)cc5)C)C1	86Y	(2s)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3r)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2h-1-benzopyran-7-ol
OB(O)c1ccccn1	86Z	pyridin-2-ylboronic acid
COc1cc2nc(N[S](=O)(=O)c3cc(Cl)ccc3Cl)oc2c(c1)c4cccc(N)c4	870	n-[7-(3-aminophenyl)-5-methoxy-1,3-benzoxazol-2-yl]-2,5-dichlorobenzenesulfonamide
CC(C)c1cc(c(O)cc1CC#N)C(=O)N2Cc3ccccc3C2	871	2-(5-hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylphenyl)acetonitrile
N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F)Cc2cc(F)c(F)cc2F	872	(3r)-4-[(3r)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
O[C@H](C[C@H]1NCCC[C@H]1O)CN2C=Nc3ccccc3C2=O	873	3-[(2r)-2-oxidanyl-3-[(2r,3r)-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one
CC(C)c1cc(c(O)c(CO)c1O)C(=O)N2Cc3ccccc3C2	874	(2,4-dihydroxy-3-(hydroxymethyl)-5-isopropylphenyl)(isoindolin-2-yl)methanone
NC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	875	[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2r,3s,4s)-5-azanyl-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
CC(=O)N[C@@H](Cc1ccc(c(c1)[P](O)(O)=O)[P](O)(O)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O	876	n-acetyl-n-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3,4-diphosphonophenylalaninamide
CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N	877	n-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(4-bromo-2,5-dimethoxyphenyl)acetamide
OC(=O)C(=O)Nc1ccc(I)cc1C(O)=O	878	5-iodo-2-(oxalyl-amino)-benzoic acid
Nc1cccc(Cn2c(ccc2c3ccccc3Cl)c4ccc(Oc5cncnc5)cc4)n1	879	6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1h-pyrrol-1-yl}methyl)pyridin-2-amine
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCOc5ccc(CN6CCN(CC6)c7cc(nnc7N)c8ccccc8O)cc5)c2	87A	n-(1-fluorocyclopropane-1-carbonyl)-3-methyl-l-valyl-(4r)-n-{[2-{2-[4-({4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}methyl)phenoxy]ethoxy}-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-4-hydroxy-l-prolinamide
O=[S](=O)(Nc1ccc2[nH]c(nc2c1)C3CCC3)c4ccccc4	87B	n-(2-cyclobutyl-1h-1,3-benzodiazol-5-yl)benzenesulfonamide
O[C@@H]1CCCN[C@@H]1CC(=O)CN2C=NC3=C(CCCC3)C2=O	87C	3-[2-oxidanylidene-3-[(2r,3r)-3-oxidanylpiperidin-2-yl]propyl]-5,6,7,8-tetrahydroquinazolin-4-one
COC1=CC(=O)N(C)C=C1c2cc(N[S](C)(=O)=O)ccc2Oc3ccccc3	87D	n-[3-(4-methoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-phenoxyphenyl]methanesulfonamide
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(=O)N[C@@H](CO)C(O)=O	87E	(2s)-2-[[(2r)-2-[(2r,3r,4r,5s,6r)-3-acetamido-2-[[[(2r,3s,4r,5r)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-6-(hydroxymethyl)-5-oxidanyl-oxan-4-yl]oxypropanoyl]amino]-3-oxidanyl-propanoic acid
O=C1CCCN[C@@H]1CCCN2C=Nc3ccccc3C2=O	87F	3-[3-[(2r)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one
CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)c3cn(C)c4C(=O)NC=Cc34	87G	n-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6,7-dihydro-1h-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide
C[C@@H](C(=O)Nc1cncc2ccccc12)c3cccc(F)c3	87H	(2r)-2-(3-fluorophenyl)-n-(isoquinolin-4-yl)propanamide
CN1C[C@H](O)C[C@@H]1C(O)=O	87I	(2r,4r)-1-methyl-4-hydroxyl-pyrrolidine-2-carboxylic acid
COc1nc2ccc(cc2c(Cl)c1c3ccc(cc3)[S](C)(=O)=O)[C@](O)(c4ccc(nc4)C(F)(F)F)c5cncn5C	87J	(s)-{4-chloro-2-methoxy-3-[4-(methylsulfonyl)phenyl]quinolin-6-yl}(1-methyl-1h-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol
CCCCCCCCCCCCCCCCCCCCC(O)=O	87K	henicosanoic acid
OC(=O)[C@@H](n1cccc1)c2ccccc2	87L	(2s)-2-phenyl-2-pyrrol-1-yl-ethanoic acid
CC[S](=O)(=O)Nc1ccc(Oc2ccccc2)c(c1)c3[nH]c(C)c4C(=O)NN=Cc34	87M	n-[3-(7-methyl-1-oxo-2,6-dihydro-1h-pyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](NC(C)=O)[C@@H]1O	87N	[(2~{r},3~{r},4~{s},5~{s},6~{r})-4-acetamido-6-methyl-3,5-bis(oxidanyl)oxan-2-yl] [[(2~{r},3~{s},5~{r})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate 
CCCCCCCCCCCCCCCC(=O)O[P](O)(O)=O	87O	phosphono hexadecanoate
Cc1[nH]c(c2CCCC(=O)c12)c3cc(N[S](C)(=O)=O)ccc3Oc4ccccc4	87P	n-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2h-isoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide
CCCCC[C@](C)(O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O	87Q	z-7-[(1r,2r,3r,5s)-2-[(e,3s)-3-methyl-3-oxidanyl-oct-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid
CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c3ccc(OC(F)(F)F)cc3	87R	6-methyl-n-[(1r)-1-[4-(trifluoromethyloxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Cc1[nH]c(cc1C(N)=O)c2ccccc2Oc3ccc(Cl)cc3	87S	5-[2-(4-chlorophenoxy)phenyl]-2-methyl-1h-pyrrole-3-carboxamide
Cn1cc(cn1)c2c[nH]c3ccc(Oc4ccc(NC(=O)CN)cc4)cc23	87T	n-(4-{[3-(1-methyl-1h-pyrazol-4-yl)-1h-indol-5-yl]oxy}phenyl)glycinamide
CC(C)(C)c1nc[nH]c1\C=C2/NC(=O)C(/NC2=O)=C/c3cccc(c3)C(=O)c4ccc(F)cc4	87U	(3z,6z)-3-[(4-tert-butyl-1h-imidazol-5-yl)methylidene]-6-[[3-(4-fluorophenyl)carbonylphenyl]methylidene]piperazine-2,5-dione
Cc1[nH]c(cc1C(N)=O)c2ccccc2	87V	2-methyl-5-phenyl-1h-pyrrole-3-carboxamide
OC(=O)CCCCC1CCCCC1	87X	5-cyclohexylpentanoic acid
C[C@@]1(CCc2ccccc2)NC3=C(N=C1CO)C(=O)NC(=N3)N	87Y	7,8-dihydro-6-hydroxymethyl-7-methyl-7-[2-phenylethyl]-pterin
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](NC(C)=O)[C@H]1O	87Z	[(2~{r},3~{r},4~{s},5~{r},6~{r})-4-acetamido-6-methyl-3,5-bis(oxidanyl)oxan-2-yl] [[(2~{r},3~{s},5~{r})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c3ccnc(NC4CCCCC4)n3)C5CCNCC5	880	cyclohexyl-{4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propyl-3h-imidazol-4-yl]-pyrimidin-2-yl}amine
NC(=Nc1ccc(c2oc(cc2)c3ccc(cc3OC4CCNCC4)N=C(N)c5ccccn5)c(OC6CCNCC6)c1)c7ccccn7	881	n',n''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene-4,1-diyl]}dipyridine-2-carboximidamide
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c1C(=O)Nc4ccccc4	882	(3r,5r)-7-[5-(anilinocarbonyl)-3,4-bis(4-fluorophenyl)-1-isopropyl-1h-pyrrol-2-yl]-3,5-dihydroxyheptanoic acid
CCNC(=O)Nc1[nH]c2c(cc(cc2c3ncccn3)c4cncc(F)c4)n1	883	1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1h-benzimidazol-2-yl]urea
NC(=N)c1ccc(cc1)c2[nH]c3cc(ccc3c2)c4ccc(cc4)C(N)=N	884	4,4'-(1h-indole-2,6-diyl)dibenzenecarboximidamide
Cc1cc(c(N)cc1Cl)[S](=O)(=O)N2CCC[C@H]2C(O)=O	885	1-[(2-amino-4-chloro-5-methylphenyl)sulfonyl]-l-proline
CC(C)[C@@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(COc3ccc(cc3)C(=O)C(C)C)cc2)C(O)=O	886	n-({4'-[(4-isobutyrylphenoxy)methyl]biphenyl-4-yl}sulfonyl)-d-valine
COc1cc2nccc(Oc3ccc4c(cccc4C(=O)NC5CC5)c3)c2cc1OC	887	n-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide
CC(C)CCN1C(=O)C(=C(O)c2ccccc12)C3=N[S](=O)(=O)c4ccccc4N3	888	3-(1,1-dioxido-4h-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1h)-one
CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C3CCN(C)CC3)C2(C)C	889	n-{6,6-dimethyl-5-[(1-methylpiperidin-4-yl)carbonyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl}-3-methylbutanamide
C[S](=O)(=O)c1ccc(cc1)c2cccn3nc(Nc4ccc(cc4)N5CCOCC5)nc23	88A	8-(4-methylsulfonylphenyl)-n-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
NNC(=O)CCC(O)=O	88B	4-diazanyl-4-oxidanylidene-butanoic acid
CCN(CC)[S](=O)(=O)c1cc(Nc2nccc(n2)c3ccnc(c3)c4ccc(NC(=O)NC)cc4)ccc1Cl	88C	1-[4-[4-[2-[[4-chloranyl-3-(diethylsulfamoyl)phenyl]amino]pyrimidin-4-yl]pyridin-2-yl]phenyl]-3-methyl-urea
Cc1ccccc1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c3[se]ccc3	88D	n-(2-methylphenyl)-nalpha-(selenophene-2-carbonyl)-d-phenylalaninamide
Cc1cc(OCCN2CCOCC2)nn1c3ccc4ccccc4c3	88E	4-[2-(5-methyl-1-naphthalen-2-yl-pyrazol-3-yl)oxyethyl]morpholine
Cc1ccccc1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c3ccccc3	88G	nalpha-(benzenecarbonyl)-n-(2-methylphenyl)-d-phenylalaninamide
Nc1ccc2CC=C(Cc2n1)OCc3cccc(CNCc4ccccn4)c3	88H	7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenyl]methoxy}-5,8-dihydroquinolin-2-amine
CCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCCCC[C@H]3C[C@H](C)OC3=O	88I	(3~{s},5~{s})-5-methyl-3-[(13~{r})-13-oxidanyl-13-[(2~{r},5~{r})-5-[(2~{r},5~{r})-5-[(1~{r})-1-oxidanylundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]oxolan-2-one
CN(C)c1nc2ccc(cc2c(Cl)c1c3ccccc3)[C@](O)(c4ccncc4)c5cncn5C	88J	(s)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1h-imidazol-5-yl)(pyridin-4-yl)methanol
CC1(C)CCC[C@@](C)(O1)[C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C	88K	(3s,5r,8r,9r,10r,12r,13r,14r,17s)-4,4,8,10,14-pentamethyl-17-[(2r)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,12-diol
CCc1ccc(O[P](O)(O)=O)cc1	88L	(4-ethylphenyl) dihydrogen phosphate
CCOC1=CC(=O)N(C)C=C1c2cc(N[S](O)(O)CC)ccc2Oc3ccc(F)cc3F	88M	5-[2-(2,4-difluorophenoxy)-5-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl]-4-ethoxy-1-methylpyridin-2(1h)-one
Cc1sc2cc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1	88N	{4-[4-({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}amino)-4-oxobutyl]benzyl}propanedioic acid
OC(=O)c1cc(ccc1NCCc2c[nH]c3cc(Cl)ccc23)[N+]([O-])=O	88O	2-{[2-(6-chloro-1h-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid
CCOC(=O)c1[nH]c(C)c2C(=O)CCCc12	88P	ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-2h-isoindole-1-carboxylate
OC[C@@]1(O)CC[C@H](OC1)[C@@H]2CC[C@](O)(CO)CO2	88Q	1,5:6,10-dianhydro-3,4,7,8-tetradeoxy-2,9-bis-c-(hydroxymethyl)-l-manno-decitol
COc1ccc(CC(C(O)=O)C(O)=O)cc1OC	88R	2-((3,4-dimethoxyphenyl)methyl))propanedioic acid
Cc1sc2cc(NC(=O)CCNC(N)=O)ccc2n1	88S	n-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide
O=C1C[N@@]2CC[N@@](CC[N@]3CC[N@@](CC2)CC(=O)OOC(C3)=NCCN4C(=O)CCC4=O)CC(=O)OO1	88T	(1~{r},4~{r},11~{s},14~{s},19~{z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione
COc1ccc(cc1)N(C)c2nc(C)nc3ccccc23	88U	n-(4-methoxyphenyl)-n,2-dimethyl-quinazolin-4-amine
Cc1sc2cc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1	88V	(4-{2-[({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}carbamoyl)amino]ethyl}benzyl)propanedioic acid
CCNC(=O)NCCC(=O)Nc1ccc2nc(C)sc2c1	88W	n~3~-(ethylcarbamoyl)-n-(2-methyl-1,3-benzothiazol-6-yl)-beta-alaninamide
CCC1=CC(=O)N=C2NC(=CN12)C(=O)c3ccccc3	88X	5-ethyl-2-(phenylcarbonyl)imidazo[1,2-a]pyrimidin-7(1h)-one
CC(=O)c1cc([nH]c1C)c2ccccc2N	88Y	1-[5-(2-aminophenyl)-2-methyl-1h-pyrrol-3-yl]ethan-1-one
COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccnc2cc1OCCCN6CCOCC6	88Z	n-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-n'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
COc1ccc(cc1N)N(C)C2=CC(=O)Oc3ccccc23	890	4-[(3-azanyl-4-methoxy-phenyl)-methyl-amino]chromen-2-one
C[C@@H](C[S](C)(=O)=O)Nc1ncc2C=C(Oc3ccc(F)cc3F)C(=O)N(C)c2n1	891	6-(2,4-difluorophenoxy)-8-methyl-2-{[(1s)-1-methyl-2-(methylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8h)-one
CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)Nc4ccc(cc4)[S](N)(=O)=O	892	3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-benzofuran-6-sulfonic acid (4-sulfamoyl-phenyl)-amide
CCOc1nc(ccc1C#N)C(=O)NCc2cc(OC)ccc2OC	893	5-cyano-n-(2,5-dimethoxybenzyl)-6-ethoxypyridine-2-carboxamide
C[C@H](N1CC[C@H](N[S](=O)(=O)CCc2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3	894	2-(5-chloro-2-thienyl)-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}ethanesulfonamide
C[C@H](N1CC[C@H](N[S](=O)(=O)/C=C/c2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3	895	2-(5-chloro-2-thienyl)-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}ethenesulfonamide
CCN(C(C)C)C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1	896	n-ethyl-n-isopropyl-3-methyl-5-{[(2s)-2-(pyridin-4-ylamino)propyl]oxy}benzamide
C[C@@H](COc1cc(C)cc(c1)C(=O)N(CCC(=O)NC(C)(C)C)C(C)C)Nc2ccncc2	897	n-[3-(tert-butylamino)-3-oxopropyl]-n-isopropyl-3-methyl-5-{[(2s)-2-(pyridin-4-ylamino)propyl]oxy}benzamide
C[C@H](N(C)C)c1ccc(N2CC[C@H](N[S](=O)(=O)/C=C/c3sc(Cl)cc3)C2=O)c(F)c1	898	(e)-2-(5-chlorothiophen-2-yl)-n-[(3s)-1-{4-[(1s)-1-(dimethylamino)ethyl]-2-fluorophenyl}-2-oxopyrrolidin-3-yl]ethenesulfonamide
C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(N)=O	89A	2-[[(2r)-2-[[(1r,2s,3r,4r,5r)-4-acetamido-2-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanamide
O[C@@H]([C@@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5	89B	n-[(2s)-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2r,3s)-3-oxidanyl-4-oxidanylidene-1-[(3s)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
COc1ccc(cc1O)N(C)C2=CC(=O)Oc3ccccc23	89C	4-[(4-methoxy-3-oxidanyl-phenyl)-methyl-amino]chromen-2-one
CC[S](O)(O)Nc1ccc2Oc3c(F)cc(F)cc3CCCCOC4=CC(=O)N(C)C=C4c2c1	89D	17-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}-11,13-difluoro-2-methyl-6,7,8,9-tetrahydrodibenzo[4,5:7,8][1,6]dioxacyclododecino[3,2-c]pyridin-3(2h)-one
C1c2ccccc2c3n[nH]c(c13)c4ccncc4	89E	3-pyridin-4-yl-2,4-dihydroindeno[1,2-c]pyrazole
CSc1ccc2Sc3ccccc3C[C@H](N4CCN(C)CC4)c2c1	89F	1-methyl-4-[(5~{s})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
COC1=CC(=O)N(C)N=C1c2ccccc2Oc3ccccc3	89G	5-methoxy-2-methyl-6-(2-phenoxyphenyl)pyridazin-3(2h)-one
O=C1N=NC(=O)c2cc(OCC3CC3)ccc12	89H	6-(cyclopropylmethoxy)phthalazine-1,4-dione
CN(C)c1ccc(cc1)c2c(N)ncnc2C#Cc3ccc(nc3)N4CCOCC4	89I	5-[4-(dimethylamino)phenyl]-6-[(6-morpholin-4-ylpyridin-3-yl)ethynyl]pyrimidin-4-amine
CNC1=CC(=O)N(C)N=C1c2ccccc2	89J	2-methyl-5-(methylamino)-6-phenylpyridazin-3(2h)-one
O[C@@H]([C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5	89K	n-[(2s)-3-cyclohexyl-1-oxidanylidene-1-[[(2s,3s)-3-oxidanyl-4-oxidanylidene-1-[(3s)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
CN(Cc1ccccc1OC\C=C(C)\CCC(O)=O)C(=O)c2ccc(cc2)c3occc3	89L	(e)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid
CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3ccccc3n2)cc1)NC(=O)[C@H]4CC[C@H](CN)CC4	89M	nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-n-octyl-o-[(quinolin-2-yl)methyl]-l-tyrosinamide
OC/C=C/CO	89N	(2e)-but-2-ene-1,4-diol
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O)c4cc5OCOc5cc24	89O	(5s,5ar,8ar,9r)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-oxidanyl-5a,6,8a,9-tetrahydro-5h-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CC(C)c1onc(c1COc2ccc(cc2)c3ccc4nc(ccc4c3)C(O)=O)c5c(Cl)cccc5Cl	89P	6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)quinoline-2-carboxylic acid
NC(=O)c1ccc(OCC2CC2)cc1	89Q	4-(cyclopropylmethoxy)benzamide
CCc1c(C)c2C=C3N=C(C=C4[N@@]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(O)=O)C)C(=C6C(F)(F)F)CC)C(=C3C)CCC(O)=O	89R	fluorinated heme
CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccncc2)cc1)NC(=O)[C@@H]3CC[C@@H](CN)CC3	89S	nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-n-octyl-o-[(pyridin-4-yl)methyl]-l-tyrosinamide
COC[C@H](C)Nc1ccc(N[S](=O)(=O)N(C)C)c(Nc2ccc3nn[nH]c3c2)n1	89T	n2-(1,2,3-benzotriazol-5-yl)-n3-(dimethylsulfamoyl)-n6-[(2s)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine
COc1ccc(cc1O)\C=C2\c3ccccc3C(=O)c4ccccc24	89U	10-[(4-methoxy-3-oxidanyl-phenyl)methylidene]anthracen-9-one
CC(C)(O)[C@H](O)C(O)=O	89V	(2s)-2,3-dihydroxy-3-methylbutanoic acid
O=C(N[C@@H]1CCCNC1)c2ccccc2	89W	n-[(3r)-piperidin-3-yl]benzamide
CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C(=O)NO)c2ccccc2	89X	(2s)-4-methyl-n-[(1r)-2-(oxidanylamino)-2-oxidanylidene-1-phenyl-ethyl]-2-[(phenylmethyl)carbamoylamino]pentanamide
OC[C@@]1(O)COC(=O)[C@@H]1O	89Y	(3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-one
O=C1N=NC(=O)c2cc(OCC3CCCC3)ccc12	89Z	6-(cyclopentylmethoxy)phthalazine-1,4-dione
CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3C)C(=C(N)Oc4n[nH]c(C)c14)C#N	8A0	(4~{s})-6-azanyl-3-methyl-4-[3-(2-methylphenyl)-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{h}-pyrano[2,3-c]pyrazole-5-carbonitrile
C[C@](O)(CO)C(O)=O	8A1	(2s)-2,3-dihydroxy-2-methylpropanoic acid
Fc1cc(CCC=O)c(F)cc1Br	8A2	3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal
CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)N(C)CC(F)(F)F)C(=C(N)Oc4n[nH]c(C)c14)C#N	8A3	4-[3-[(4~{s})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{h}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{n}-methyl-~{n}-[2,2,2-tris(fluoranyl)ethyl]benzenesulfonamide
COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C@](O)(c5ccc(Cl)cc5)c6cncn6C	8A4	(r)-(4-chloro-2-methoxy-3-{[4-(1h-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(4-chlorophenyl)(1-methyl-1h-imidazol-5-yl)methanol
COc1ccc(CN2CCOCC2)cc1OC	8A5	4-[(3,4-dimethoxyphenyl)methyl]morpholine
CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)N(C)Cc4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N	8A6	4-[3-[(4~{s})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{h}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{n}-methyl-~{n}-(phenylmethyl)benzenesulfonamide
Cc1oc(nc1CCOc2ccc(C[C@H]3SC(=O)NC3=O)c4sccc24)c5ccccc5	8A7	(5r)-5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dione
O=C1N=NC(=O)c2cc(OCC3CCCCC3)ccc12	8A8	6-(cyclohexylmethoxy)phthalazine-1,4-dione
CC(=O)N(c1ccc2cc3ccccc3cc2c1)c4nc5C(=O)N=C(N)Nc5n4[C@H]6C[C@H](O)[C@@H](COP(O)O)O6	8AA	8-[acetyl(anthracen-2-yl)amino]-2'-deoxy-5'-o-(dihydroxyphosphanyl)guanosine
C[C@H]1CN(CCN1)c2cccc(C)n2	8AB	(3s)-3-methyl-1-(6-methylpyridin-2-yl)piperazine
NCCCCCCCC(O)=O	8AC	8-aminooctanoic acid
CN(C)CCCCNC(=O)c1cccc2c(N)c3ccccc3nc12	8AD	9-amino-(n-(2-dimethylamino)butyl)acridine-4-carboxamide
NC(=O)c1ccc(OCC2CCC2)cc1	8AE	4-(cyclobutylmethoxy)benzamide
NC1=NC(=O)c2nc(Nc3ccc4Cc5ccccc5c4c3)n([C@H]6C[C@H](O)[C@@H](COP(O)O)O6)c2N1	8AF	[(2~{r},3~{s},5~{r})-5-[2-azanyl-8-(9~{h}-fluoren-3-ylamino)-6-oxidanylidene-3~{h}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite
CC(=O)N([C@H]1NC2=C(N=C(N)NC2=O)N1[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c4ccc5cc6ccccc6cc5c4	8AG	8-[acetyl(anthracen-2-yl)amino]-2'-deoxyguanosine 5'-(dihydrogen phosphate)
Cc1nc(N)c2nc(C)n([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1	8AH	5'-o-(dihydroxyphosphanyl)-2,8-dimethyladenosine
Fc1ccc(CN2C3=C(CCC3)C(=N)C4=C2CCC4)cc1	8AI	2-[(4-fluorophenyl)methyl]-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),3(7)-dien-8-imine
CN(C)CCc1nnc2cc(c3ccccc3)c4cc(Cl)ccc4n12	8AJ	2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-n,n-dimethylethan-1-amine
CC(C)N(C1CC1)C(=O)c2cc(C)on2	8AK	n-cyclopropyl-5-methyl-n-(propan-2-yl)-1,2-oxazole-3-carboxamide
CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(Nc3cn(C)nc3OC)c4ncn(C(C)C)c4n2	8AM	n-[(3r,4r)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1h-pyrazol-4-yl)amino]-9-(propan-2-yl)-9h-purin-2-yl}pyrrolidin-3-yl]propanamide
N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23	8AN	3'-amino-3'-deoxyadenosine 5'-(dihydrogen phosphate)
CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)Cc4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N	8AO	(4~{s})-6-azanyl-3-methyl-4-[3-[4-(phenylmethyl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{h}-pyrano[2 ,3-c]pyrazole-5-carbonitrile
Nc1ncccc1NCc2ccccc2	8AP	n~3~-benzylpyridine-2,3-diamine
COc1cc(OCC2CCCCC2)ccc1C(N)=O	8AQ	4-(cyclohexylmethoxy)-2-methoxy-benzamide
O[As]([O-])([O-])=O	8AR	hydrogen arsenate
OC(=O)CCN1CCOCC1	8AS	3-(morpholin-4-yl)propanoic acid
CN1C(=CC(=N)c2ccccc12)C	8AT	1,2-dimethylquinolin-4-imine
CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3Cl)C(=C(N)Oc4n[nH]c(C)c14)C#N	8AU	(4~{s})-6-azanyl-4-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{h}-pyrano[2,3-c]pyrazole-5-carbonitrile
NC[C@@H](N)C1CCCCC1	8AV	(1s)-1-cyclohexylethane-1,2-diamine
CC[C@H](C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc2scnc2)Cc3ccccc3	8AW	1,3-thiazol-5-ylmethyl [(2r,5r)-5-{[(2s)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3cccc(Cl)c3)c1	8AX	6-{[(3r,4r)-4-(2-{[2-(3-chlorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
CC(C)c1ccc2nc(C[C@H](N)C(O)=O)sc2c1	8AY	3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-l-alanine
O[C@H]1NC=Nc2n(nnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	8AZ	8-aza-nebularine-5'-monophosphate
CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N	8B0	(4~{s})-6-azanyl-4-[3-(2-cyanophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{h}-pyrano[2,3-c]pyrazole-5-carbonitrile
CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C@H](CNC(=O)CCN3CCOCC3)C4CCCCC4	8B1	n-[(1s)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-n~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-l-alaninamide
C[C@@H](N)c1ccc(cc1)N2CCOCC2	8B2	(1r)-1-[4-(morpholin-4-yl)phenyl]ethan-1-amine
CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3F)C(=C(N)Oc4n[nH]c(C)c14)C#N	8B3	(4~{s})-6-azanyl-4-[3-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{h}-pyrano[2,3-c]pyrazole-5-carbonitrile
C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O[C@H]1c2cnc3n2ncnc3N	8B4	(1s)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-1,4-anhydro-2-deoxy-2-fluoro-5-o-[(s)-hydroxy(phosphonooxy)phosphoryl]-2-methyl-d-ribitol
Brc1cccc(COc2ccc3C(=O)N=NC(=O)c3c2)c1	8B5	6-[(3-bromophenyl)methoxy]phthalazine-1,4-dione
Oc1c2ccoc2cc3OC(=O)C=Cc13	8B6	4-oxidanylfuro[3,2-g]chromen-7-one
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@H](O)[C@@H]1O	8B7	6-deoxy-alpha-l-galactopyranosyl-(1->2)-beta-d-galactopyranosyl-(1->4)-beta-d-glucopyranose
COc1ccc(nc1)C2(CCCCC2)CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc5ccc(cc5)[N+]([O-])=O	8B8	(2s)-3-(1h-indol-3-yl)-n-[[1-(5-methoxypyridin-2-yl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide
CC(=O)N[C@@H]1[C@@H](O)C[C@@H](CO)O[C@@H]1O	8B9	2-acetamido-2,4-dideoxy-alpha-d-xylo-hexopyranose
Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)=O)O3)c(Br)nc12	8BA	8-bromo-deoxyadenosine-5'-monophosphate
N\C(NC(=O)[C@H]1CC[C@@H](CC1)C(O)=O)=C/S	8BB	trans-4-{[(e)-1-amino-2-sulfanylethenyl]carbamoyl}cyclohexanecarboxylic acid
CC(=O)Nc1cccc(F)c1C(O)=O	8BC	2-acetamido-6-fluorobenzoic acid
COc1ccccc1\C=N/OCCC(O)=O	8BD	3-({[(1z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid
COc1cc(OCc2cccc(Br)c2)ccc1C(N)=O	8BE	4-[(3-bromophenyl)methoxy]-2-methoxy-benzamide
C[C@H](CCC[C@@H](O)c1ccc(O)cc1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C\4C[C@@H](O)C(=C)[C@H](O)C\4	8BF	(1~{r},3~{r})-5-[(2~{e})-2-[(1~{r},3~{a}~{s},7~{a}~{r})-1-[(2~{r},6~{r})-6-(4-hydroxyphenyl)-6-oxidanyl-hexan-2-yl]-7~{ a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
CC(C)CN(C1(CC1)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)[S](=O)(=O)c5ccc(N)cc5	8BG	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(1s,2s)-1-(1-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}cyclopropyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
Nc1[nH]nc(C(=C/c2c[nH]c3ccccc23)/C#N)c1C#N	8BH	5-azanyl-3-[(~{z})-1-cyano-2-(1~{h}-indol-3-yl)ethenyl]-1~{h}-pyrazole-4-carbonitrile
C[C@@H]1CC(C)(C)C[C@H]1NCc2cc[nH]n2	8BI	(1r,2r)-2,4,4-trimethyl-n-[(1h-pyrazol-3-yl)methyl]cyclopentan-1-amine
CCN=C1N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1	8BJ	(2z,3ar,5r,6s,7r,7ar)-2-(ethylimino)-5-(hydroxymethyl)hexahydro-3ah-pyrano[3,2-d][1,3]thiazole-6,7-diol
NC(=O)c1ccc(OCc2scnc2)cc1	8BK	4-(1,3-thiazol-5-ylmethoxy)benzamide
C[C@H](CCCC(=O)c1ccc(O)cc1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C/4C[C@@H](O)C(=C)[C@H](O)C/4	8BL	(5~{r})-5-[(1~{r},3~{a}~{s},4~{e},7~{a}~{r})-7~{a}-methyl-4-[2-[(3~{r},5~{r})-4-methylidene-3,5-bis(oxidanyl)cyclohexyl idene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-1-yl]-1-(4-hydroxyphenyl)hexan-1-one
CC(C)n1cnc2c(Nc3ccc(cc3)N4CCN(C)CC4)nc(N[C@H]5CCN(C5)C(C)=O)nc12	8BM	4-(4-{[2-{[(3s)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9h-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium
CN(C)C(=O)c1cc2[nH]c(C)nc2c(O[C@H]3CCOc4cc(F)cc(F)c34)c1	8BN	tegoprazan
CO[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C(=C)[C@H](O)C3)c4ccc(O)cc4	8BO	(1~{r},3~{r})-5-[(2~{e})-2-[(1~{r},3~{a}~{s},7~{a}~{r})-1-[(2~{r},6~{s})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(Nc3cnn(C)c3)c4ncn(C(C)C)c4n2	8BP	n-[(3r,4r)-4-fluoro-1-{6-[(1-methyl-1h-pyrazol-4-yl)amino]-9-(propan-2-yl)-9h-purin-2-yl}pyrrolidin-3-yl]propanamide
Fc1cccc(c1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3	8BQ	7-[(3s,4r)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3h-quinazolin-4-one
Nc1ncnc2n([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c(Br)nc12	8BR	8-bromo-adenosine-5'-monophosphate
CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(Nc3cn(C)nc3OC)c4ncn(C)c4n2	8BS	n-[(3r,4r)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1h-pyrazol-4-yl)amino]-9-methyl-9h-purin-2-yl}pyrrolidin-3-yl]propanamide
C[S](=O)(=O)NC1CCCC1	8BT	n-cyclopentylmethanesulfonamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)[C@H](F)[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	8BU	[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[(s)-fluoranyl-[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid
CC(C)Oc1ccccc1C(N)=O	8BV	2-[(propan-2-yl)oxy]benzamide
O=C1N=NC(=O)c2cc(OCC3CCC3)ccc12	8BW	6-(cyclobutylmethoxy)phthalazine-1,4-dione
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3ccccc3Cl)c1	8BX	6-{[(3r,4r)-4-(2-{[2-(2-chlorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(N)=O	8BY	5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide
CN(CCO)C(=O)c1cn2cc(C)nc2c(N[C@@H]3CCOc4cccc(C)c34)c1	8BZ	n-(2-hydroxyethyl)-n,2-dimethyl-8-[[(4r)-5-methyl-3,4-dihydro-2h-chromen-4-yl]amino]imidazo[1,2-a]pyridine-6-carboxamide
CCCC[C@@H](CC[C@H](OC)c1ccc(O)cc1)[C@@H](C)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C/4C[C@@H](O)C(=C)[C@H](O)C/4	8C0	(1~{r},3~{r})-5-[(2~{e})-2-[(1~{r},3~{a}~{s},7~{a}~{r})-1-[(2~{r},3~{s})-3-[(3~{s})-3-(4-hydroxyphenyl)-3-methoxy-propyl]heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
CC(C)Oc1cc2c(O[C@@H]3CCCNC3)ccnc2cc1C(N)=O	8C1	4-{[(3r)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide
Cc1[nH]nc(C)c1CNC2CCCCC2	8C2	n-[(3,5-dimethyl-1h-pyrazol-4-yl)methyl]cyclohexanamine
CCN(CC)CCCNC(=O)CN1N=C(C)n2c3ccsc3cc2C1=O	8C3	n-[3-(diethylamino)propyl]-2-(12-methyl-9-oxidanylidene-5-thia-1,10,11-triazatricyclo[6.4.0.0^2,6]dodeca-2(6),3,7,11-tetraen-10-yl)ethanamide
CONC(=O)C1=CN(C2CCCCC2)c3nc(Nc4ccc(CCN5CCCC5)cc4)ncc3C1=O	8C5	8-cyclohexyl-n-methoxy-5-oxo-2-{[4-(2-pyrrolidin-1-ylethyl)phenyl]amino}-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)[C@H](Cl)[P](O)(O)=O)[C@@H](O)[C@H]3O	8C6	[(r)-[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]-chloranyl-methyl]phosphonic acid
NC(=O)c1ccc(OCC2CCCCC2)cc1	8C7	4-(cyclohexylmethoxy)benzamide
CCCC[C@@H](CCC(=O)c1ccc(O)cc1)[C@@H](C)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4\C[C@@H](O)C(=C)[C@H](O)C4	8C9	(4~{s})-4-[(1~{r})-1-[(1~{r},3~{a}~{s},4~{e},7~{a}~{r})-7~{a}-methyl-4-[2-[(3~{r},5~{r})-4-methylidene-3,5-bis(oxidanyl )cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-1-yl]ethyl]-1-(4-hydroxyphenyl)octan-1-one
OC(=O)c1cccc2c3CCCCc3n(Cc4ccccc4)c12	8CA	9-benzyl-2,3,4,9-tetrahydro-1h-carbazole-8-carboxylic acid
CC(=C)[C@@H]1CCC(=C[C@H]1c2c(O)cc(C)cc2O)C	8CB	(1'r,2'r)-4,5'-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol
CNC(=O)c1[nH]cc(c1)c2ccncc2	8CC	n-methyl-4-pyridin-4-yl-1h-pyrrole-2-carboxamide
CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O	8CD	1-{[(2s)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide
COCCO[C@H]1[C@H](O)[C@H](Nc2c1ccn3c(C)c(C)nc23)c4ccccc4	8CE	soraprazan
CCC(=O)Nc1onc(c2cc(Cl)c(O)cc2O)c1c3ccc(OC)cc3	8CF	n-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]propanamide
CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F	8CG	1-{[(2s,3s,4s)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide
COC(=O)[C@@H]1[C@H](C)CCCN1[S](C)(=O)=O	8CH	methyl (2s,3r)-1-(methanesulfonyl)-3-methylpiperidine-2-carboxylate
NC(=O)c1ccc(OCC2CCCC2)cc1	8CI	4-(cyclopentylmethoxy)benzamide
C[C@H]1N(CCc2ccccc12)c3nc(Nc4ccc(F)cc4)nc(C)c3C	8CK	n-(4-fluorophenyl)-4,5-dimethyl-6-[(1r)-1-methyl-3,4-dihydro-1h-isoquinolin-2-yl]pyrimidin-2-amine
Clc1ccccc1	8CL	chlorobenzene
Oc1cccc2C=CC(=O)Oc12	8CM	8-hydroxycoumarin
C[C@@H](N)C(=O)N1CCCC[C@@H]1C	8CN	(2r)-2-amino-1-[(2s)-2-methylpiperidin-1-yl]propan-1-one
COc1ccc(cc1)c2c(NC(=O)C(C)C)onc2c3cc(Cl)c(O)cc3O	8CO	n-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-methyl-propanamide
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2	8CP	2'-deoxy-5'-o-[(r)-hydroxy{[(r)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]cytidine
OC(=O)c1cc(ccc1O)N2[C@H](c3ccc4C(=O)OCc4c3)C(=C(O)C2=O)C(=O)c5ccccc5	8CQ	2-oxidanyl-5-[(2~{r})-4-oxidanyl-5-oxidanylidene-2-(1-oxidanylidene-3~{h}-2-benzofuran-5-yl)-3-(phenylcarbonyl)-2~{h}-pyrrol-1-yl]benzoic acid
COc1ccc(cc1)c2c(NC(=O)C(C)(C)C)onc2c3cc(Cl)c(O)cc3O	8CR	n-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethyl-propanamide
NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@@H]4CO[P@](O)(=O)O[C@@H]4C3=O)C(=O)N1	8CS	(2r,4ar,5ar,11ar,12as)-8-amino-2-hydroxy-4a,5a,9,11,11a,12a-hexahydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridine-10,12(4h,6h)-dione 2-oxide
CC(=C/C=C\C=C(C)/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)\C=C/C=C(C)/C=C/[C@H]2C(=CCCC2(C)C)C	8CT	(6'r,11cis,11'cis,13cis,15cis)-4',5'-didehydro-5',6'-dihydro-beta,beta-carotene
COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(Br)c(O)cc3O	8CU	n-[3-[5-bromanyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]ethanamide
NC(=N)NC(=N)NCCc1ccccc1	8CV	n-(2-phenylethyl)imidodicarbonimidic diamide
CO[C@@H]1/C=C/C=C(\C)Cc2cc(NC(=O)C[C@H](O)C(=C/[C@H](C)[C@H](CC1=O)O[C@](N)(O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)/C)c(Cl)c(OC)c2	8CW	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [(~{s})-azanyl-[[(5~{s},6~{e},8~{s},9~{s},12~{r},13~{e},15~{e})-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5-oxidanyl-3,11-bis(oxidanylidene)-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaen-9-yl]oxy]-oxidanyl-methyl] hydrogen phosphate
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNC[C@H](F)c3cccc(F)c3)c1	8CX	6-{[(3r,4r)-4-(2-{[(2r)-2-fluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
CC1=C(N[C@H](SC1)[C@H](NC(=O)CCC(=O)C2([Ru])CCCC2)C(O)=O)C(O)=O.C3CCCC3	8CY	ruthenocenyl-7-aminodesacetoxycephalosporanic acid, bound form
C[C@@H](C1CC1)N(C)C(=O)c2scnc2C	8CZ	n-[(1s)-1-cyclopropylethyl]-n,4-dimethyl-1,3-thiazole-5-carboxamide
CC(C)(CCCCCCN=C=S)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1	8D0	(6~{a}~{r},9~{r},10~{a}~{r})-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyl-octan-2-yl)-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol
COc1ccccc1CNC(=N)c2nn(nc2N)c3cccc(C)c3	8D1	5-amino-n-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2h-1,2,3-triazole-4-carboximidamide
Fc1ccccc1COc2ccc3C(=O)N=NC(=O)c3c2	8D2	6-[(2-fluorophenyl)methoxy]phthalazine-1,4-dione
CC1=CC[C@@H]2[C@@H](C1)c3c(O)cc(cc3OC2(C)C)C(C)(C)CCCCCCBr	8D3	(6ar,10ar)-3-(8-bromanyl-2-methyl-octan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
OC(=O)c1nn[nH]c1c2ccccc2	8D4	5-phenyl-1h-1,2,3-triazole-4-carboxylic acid
O[C@@H]1CCN(C1)C(=O)c2ccc(cc2)c3oc(nc3)c4cccc(OC(F)(F)F)c4	8D5	[(3~{r})-3-oxidanylpyrrolidin-1-yl]-[4-[2-[3-(trifluoromethyloxy)phenyl]-1,3-oxazol-5-yl]phenyl]methanone
NC(=O)c1[nH]cc(c1Cl)c2ccncc2	8D6	3-chloranyl-4-pyridin-4-yl-1h-pyrrole-2-carboxamide
CCCC(CCC)COc1cccc(c1)[C@H](O)CCN	8D7	(1r)-3-amino-1-{3-[(2-propylpentyl)oxy]phenyl}propan-1-ol
C[C@@H](NC(=O)[C@@H]1C=CC=NC1=O)C2CC2	8D8	(3s)-n-[(1r)-1-cyclopropylethyl]-2-oxo-2,3-dihydropyridine-3-carboxamide
NC1=C2NC(=O)N([C@@H]3C[C@@H](O)[C@H](CO)O3)C2=NCN1	8DA	8-oxodeoxyadenosine
O=C1N=NC(=O)c2cc(OCc3sccc3)ccc12	8DB	6-(thiophen-2-ylmethoxy)phthalazine-1,4-dione
Nc1ncnc2N([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O3)C(=O)Nc12	8DD	8-oxo-7,8-dihydro-2'-deoxy-adenosine-5'-diphosphate
O=C(Nc1ccc(cc1)[S](=O)(=O)Nc2sccn2)C(c3ccccc3)c4ccccc4	8DE	2,2-diphenyl-~{n}-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]ethanamide
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3)C(=O)N1	8DG	8-oxo-2'-deoxyguanosine-5'-triphosphate
CC(C)N(C)[S](=O)(=O)N1CCNC(=O)C1	8DH	n-methyl-3-oxo-n-(propan-2-yl)piperazine-1-sulfonamide
Fc1ccccc1[S](=O)(=O)Nc2ccc3[nH]c(nc3c2)C4CCC4	8DI	n-(2-cyclobutyl-1h-1,3-benzodiazol-5-yl)-2-fluorobenzene-1-sulfonamide
Fc1ccc(cc1C(=O)NCc2ccccn2)[C@@H]3CCNC[C@H]3COc4ccc5OCOc5c4	8DJ	5-[(3s,4r)-3-{[(2h-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-n-[(pyridin-2-yl)methyl]benzamide
Cc1ccc(cc1C)n2nnc3C(=O)N(CC(=O)NCc4ccc5OCOc5c4)C=Nc23	8DK	n-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dimethylphenyl)-7-oxidanylidene-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]ethanamide
Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	8DM	n-(4-aminobenzene-1-carbonyl)-l-glutamic acid
Cc1cc(C)cc(c1)n2cc(C)nn2	8DN	1-(3,5-dimethylphenyl)-4-methyl-1h-1,2,3-triazole
Cc1cc2nc3C(=O)NC(=O)Nc3[n+](CC(=O)[C@@H](O)[C@@H](O)CO[P](O)(O)=O)c2cc1N	8DP	8-demethyl-8-aminoriboflavin-5'-phosphate
O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCNCC4	8DQ	8-phenyl-2-piperazin-1-yl-chromen-4-one
NC(=N)NCCC[C@H](NC(=O)c1sccc1N[S](=O)(=O)c2cccc3nsnc23)C(O)=O	8DR	(s)-2-(3-(benzo[c][1,2,5]thiadiazole-4-sulfonamido)thiophene-2-carboxamido)-5-guanidinopentanoic acid
Clc1ccc(CCNC(=O)c2sc3cncc(Cl)c3c2)cc1	8DS	4-chloranyl-n-[2-(4-chlorophenyl)ethyl]thieno[2,3-c]pyridine-2-carboxamide
CC(=O)NC/C=C/C1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	8DT	 5-(3-(acetamide-n-yl)-1-propen-1-yl)-2'-deoxyuridine
COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(Cl)c(O)cc4O	8DU	n-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide
C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)[S](=O)(=O)C6CC6	8DV	(r)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1h-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine
COc1ccc(O[S](F)(=O)=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C	8DW	5-[5-(dimethylcarbamoyl)pyridin-3-yl]-3-(5-fluorosulfonyloxy-2-methoxy-phenyl)-1h-pyrrolo[2,3-b]pyridine
N[C@@H](C[C@@]1(C[C@H]2OC[C@@H](O)C[C@H]2O1)C(O)=O)C(O)=O	8DX	(2r,3ar,6s,7ar)-2-[(2s)-2-amino-3-hydroxy-3-oxo-propyl]-6-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid
C[C@@H](CN(C)C)[S](=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3ccccc3	8DY	3-amino-6-(4-{[(2s)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-n-phenylpyrazine-2-carboxamide
COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2	8DZ	(1,4-diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate)
N[S](=O)(=O)c1ccc(N\C=C\2C(=O)Nc3ccc4ncsc4c\23)cc1	8E1	4-{[(z)-(7-oxo-6,7-dihydro-8h-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}benzene-1-sulfonamide
CC(C)(C)OC(=O)COCCOCCOCCOCCNC(=O)COc1ccc(cc1)N2CCN(CC2)CCn3ncc4c3nc(N)n5nc(nc45)c6occc6	8E2	preladenant conjugate psb-2113
NC(=O)c1cc(F)cc2[nH]c(nc12)c3oc4CNCCc4c3	8E3	6-fluoranyl-2-(4,5,6,7-tetrahydrofuro[2,3-c]pyridin-2-yl)-1~{h}-benzimidazole-4-carboxamide
CCC[C@@H](CCO)COc1cccc(c1)[C@H](O)CCN	8E4	(3s)-3-({3-[(1r)-3-amino-1-hydroxypropyl]phenoxy}methyl)hexan-1-ol
NC(=O)c1cc(F)cc2[nH]c(nc12)c3sc4CCNCc4c3	8E6	6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1~{h}-benzimidazole-4-carboxamide
CCCCCCCCCCNCCS	8E7	2-(decylamino)ethane-1-thiol
CCC(=O)N1CCC[C@H](C1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25	8E8	1-[(3~{r})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Cc1cccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)[S](O)(=O)=O)c1	8E9	1-amino-4-(3-methylphenyl)amino-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
CCCCCCCCCCNCCSSCc1ccc(Cl)cc1	8EA	n-(2-{[(4-chlorophenyl)methyl]disulfanyl}ethyl)decan-1-amine
NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@]([SeH])(=O)O[P](O)(O)=O)O3)c2N1	8EB	[[(2r,3s,5r)-5-(2-azanyl-6-oxidanylidene-3h-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] dihydrogen phosphate
NC(=O)c1cc(F)cc2[nH]c(nc12)c3sc4CNCCc4c3	8EC	6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1~{h}-benzimidazole-4-carboxamide
Cc1ncc(CN2CS[C@@H](CCO[P](O)(=O)O[P](O)(O)=O)C2=C)c(N)n1	8EF	2-[(5s)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate
COc1cccc(OC)c1n2c(N[S](=O)(=O)[C@@H](C)[C@H](O)c3ncc(C)cn3)nnc2c4cccc(C)n4	8EH	(1r,2s)-n-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-sulfonamide
Cn1cnc(COC(=O)N[C@H]2CCc3c2cn(C)c3C(=O)Nc4ccc(F)c(Cl)c4)n1	8EI	(1-methyl-1h-1,2,4-triazol-3-yl)methyl {(4s)-1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-4-yl}carbamate
Cc1ccc(cn1)C(N)=O	8EJ	6-methylpyridine-3-carboxamide
OC(=O)Cc1cccc(CSC2=NC(=C(C#N)C(=O)N2)c3sccc3)c1	8EK	2-[3-[(5-cyano-6-oxidanylidene-4-thiophen-2-yl-1h-pyrimidin-2-yl)sulfanylmethyl]phenyl]ethanoic acid
Cc1ncc(CN2CSC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1	8EL	2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2h-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
CCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6occc6)C(=O)c7ccccc7	8EM	n-[(furan-2-yl)methyl]-n-(4-oxo-2-propyl-3-{[2'-(2h-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide
CC(=O)Nc1cn2cc(ccc2n1)c3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C	8EN	~{n}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide
Cc1ncc(C[N+]2=C(C)[C@H](CCO[P](O)(=O)O[P](O)(O)=O)SC2)c(N)n1	8EO	2-[(5s)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2,5-dihydro-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
N[C@@H](C[C@@]1(C[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O1)C(O)=O)C(O)=O	8EP	(2r,3ar,6r,7s,7ar)-2-[(2s)-2-amino-3-hydroxy-3-oxo-propyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid
CCOc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl	8EQ	3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid
CCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6ccccc6)C(=O)c7sccc7	8ES	n-benzyl-n-(2-ethyl-4-oxo-3-{[2'-(2h-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide
O=C(Nc1cccc2ncccc12)c3cccnc3	8ET	~{n}-quinolin-5-ylpyridine-3-carboxamide
CC[P](O)(=O)OCc1ccc(cc1)[N+]([O-])=O	8EU	ethyl-[(4-nitrophenyl)methoxy]phosphinic acid
CNCc1cc(OCc2ccc3ccc(N)nc3c2)cc(c1)C#N	8EV	3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
C\C(CC(O)=O)=C\C(O)=O	8EW	3-methylpent-2-enedioic acid
CC(=O)N[C@H]1[C@H](O)O[C@H](CO[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H]1O	8EX	2-acetamido-2-deoxy-4,6-di-o-sulfo-beta-d-galactopyranose
CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N	8EY	3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
C[C@H]1CCCC[C@H]1C(O)=O	8EZ	(1~{r},2~{s})-2-methylcyclohexane-1-carboxylic acid
C[C@H](Nc1ccc2N(C)C(=O)[C@H](C)N(C3CC3)c2c1)c4ccc(C)cc4	8F0	(3~{s})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{s})-1-(4-methylphenyl)ethyl]amino]-3~{h}-quinoxalin-2-one
CNCCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N	8F1	3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[2-(methylamino)ethyl]benzonitrile
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3[C@H]2c4ccccc4	8F2	(r)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1h-2-carbonyl)benzenesulfonamide
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3[C@@H]2c4ccccc4	8F3	4-[[(1~{s})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{h}-isoquinolin-2-yl]carbonyl]benzenesulfonamide
N[C@H]1CCCCNC1=O	8F4	(3~{s})-3-azanylazepan-2-one
C[C@@H]1C2=C(CCC(O)=O)C(C)(C)C(=N2)\C=C3/N=C(\C(=C4/N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=O)[C@H]5CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)CC=C)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O	8F5	3-[(1~{r},2~{s},3~{s},4~{z},7~{s},8~{s},9~{z},15~{r},17~{r},18~{r},19~{r})-2,7,18-tris(2-hydroxy-2-oxoethyl)-3,13,17-tris(3-hydroxy-3-oxopropyl)-1,2,7,12,12,15,17-heptamethyl-5-prop-2-enyl-3,8,15,18,19,21-hexahydrocorrin-8-yl]propanoic acid
C[C@@H](Nc1ccc2N(C)C(=O)[C@@H](C)N(C3CC3)c2c1)c4ccccc4	8F6	(3~{r})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{r})-1-phenylethyl]amino]-3~{h}-quinoxalin-2-one
CNCc1cc(CCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N	8F7	3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile
C[C@H](Nc1ccc2N(C)C(=O)[C@@H](C)N(C3CC3)c2c1)c4ccc(C)cc4	8F9	(3~{r})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{s})-1-(4-methylphenyl)ethyl]amino]-3~{h}-quinoxalin-2-one
C[C@@H](O)[C@H]([C@@H]1N[C@H]([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O)C(O)=O	8FB	(3~{s},4~{r},5~{s})-5-[(2~{s},3~{r})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-[(3~{s},5~{s})-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-pyrrolidine-2-carboxylic acid
CN1C(=O)C(C)(C)N(C2CC2)c3cc(N[S](=O)(=O)c4ccc(C)cc4)ccc13	8FC	~{n}-(4-cyclopropyl-1,3,3-trimethyl-2-oxidanylidene-quinoxalin-6-yl)-4-methyl-benzenesulfonamide
CN[C@@H](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N	8FD	3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2s)-2-(methylamino)propyl]benzonitrile
CCCC[C@@H](CCC(=O)c1[nH]ccc1)[C@@H](C)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C\4C[C@@H](O)C(=C)[C@H](O)C\4	8FF	(4~{s})-4-[(1~{r})-1-[(1~{r},3~{a}~{s},4~{e},7~{a}~{r})-7~{a}-methyl-4-[2-[(3~{r},5~{r})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-1-yl]ethyl]-1-(1~{h}-pyrrol-2-yl)octan-1-one
CC(=O)N(c1ccc2c(Cc3ccccc23)c1)c4nc5C(=O)NC(=Nc5n4[C@H]6C[C@H](O)[C@@H](CO[P](O)(O)=O)O6)N	8FG	n-(5'-phospho-2'-deoxyguanosin-8-yl)-2-acetylaminofluorene
OCC(Cl)(Cl)Cl	8FH	2,2,2-tris-chloroethanol
OC(=O)c1cc(ccc1NCCc2[nH]nc3ccccc23)C(F)(F)F	8FI	2-{[2-(2h-indazol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
CN1C(=O)c2ccccc2Sc3cc(NC(=O)[C@@H]4CCCO4)ccc13	8FK	(2~{s})-~{n}-(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)oxolane-2-carboxamide
Cc1ncc(CN2[C@H](O)SC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1	8FL	2-[(2r)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-oxidanyl-2h-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3[C@H]4CO[C@H]5OC[C@@H]3[C@H]5C4	8FM	(3s,3ar,5r,7as,8s)-hexahydro-4h-3,5-methanofuro[2,3-b]pyran-8-yl [(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
O=C1N(C2CC2)c3ccc(cc3Sc4ccccc14)c5noc(n5)c6cnccn6	8FN	5-cyclopropyl-2-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one
CC[C@@H](C(O)=O)c1ccc(c2ccc(C)c(F)c2)c(c1)C(F)(F)F	8FO	(2~{r})-2-[4-(3-fluoranyl-4-methyl-phenyl)-3-(trifluoromethyl)phenyl]butanoic acid
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cccc(c3)C(=O)N4CCC[C@@H]4c5scc(C)n5	8FP	n-[(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3-[(2r)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
COc1cccc2n(C)c(nc12)[C@H](CCCNC(=N)CF)NC(=O)c3cccc4CNC(=O)c34	8FQ	~{n}-[(1~{s})-4-(2-fluoranylethanimidoylamino)-1-(4-methoxy-1-methyl-benzimidazol-2-yl)butyl]-3-oxidanylidene-1,2-dihydroisoindole-4-carboxamide
Cn1cnc(Nc2nc(nc3ccc(Cl)cc23)N4CCC(N)CC4)c1	8FR	2-(4-azanylpiperidin-1-yl)-6-chloranyl-n-(1-methylimidazol-4-yl)quinazolin-4-amine
Fc1ccc(C#C)c(F)c1	8FS	1-ethynyl-2,4-difluorobenzene
CCN1Cc2cccc(C(=O)N[C@@H](CCCNC(=N)CF)c3nc4c(OC)cccc4n3C)c2C1=O	8FT	2-ethyl-~{n}-[(1~{s})-4-(2-fluoranylethanimidoylamino)-1-(4-methoxy-1-methyl-benzimidazol-2-yl)butyl]-3-oxidanylidene-1~{h}-isoindole-4-carboxamide
C[C@@H]1CN(CCN1)C(=O)c2nc(Nc3cc(C)[nH]n3)c4cc(Cl)ccc4n2	8FU	[6-chloranyl-4-[(5-methyl-1h-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3r)-3-methylpiperazin-1-yl]methanone
COc1cc2c([nH]c3nc(C)nc(c4ccnc5ccccc45)c23)cc1c6c(C)onc6C	8FV	7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9h-pyrimido[4,5-b]indole
CC(=N)NCCC[C@H](NC(=O)c1cccc2C=NC(=O)c12)c3[nH]c4ccccc4n3	8FW	~{n}-[(1~{s})-1-(1~{h}-benzimidazol-2-yl)-4-(ethanimidoylamino)butyl]-3-oxidanylidene-isoindole-4-carboxamide
C[C@@H]1CN(CCN1)C(=O)c2nc(Nc3cc([nH]n3)C4CC4)c5cc(Cl)ccc5n2	8FX	[6-chloranyl-4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3r)-3-methylpiperazin-1-yl]methanone
CNc1nc(NCc2ncccn2)c3c([nH]cc3c4ccc5ncccc5c4)n1	8FY	n~2~-methyl-n~4~-[(pyrimidin-2-yl)methyl]-5-(quinolin-6-yl)-7h-pyrrolo[2,3-d]pyrimidine-2,4-diamine
NCc1oc(Oc2cccnc2)cc1	8FZ	(5-pyridin-3-yloxyfuran-2-yl)methanamine
OC(=O)c1cccc(c1)C(O)=O	8G0	benzene-1,3-dicarboxylic acid
OC1=C2C(=O)N(CCC2=C3N(C1=O)[C@@]4(CCc5cccc(C#N)c45)NC3=O)Cc6ccc(F)c(Cl)c6	8G1	(3r)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxo-1,2',3',5,7,8,9,10-octahydro-2h-spiro[imidazo[5,1-a][2,6]naphthyridine-3,1'-indene]-7'-carbonitrile
COC(=O)c1ccc(C[NH3+])cc1	8G2	(4-methoxycarbonylphenyl)methylazanium
Cc1cc2nc(CCc3nn4cccnc4n3)cc(O)n2n1	8G3	2-methyl-5-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-ol
OC1=C2C(=O)N(CCC2=C3N(C1=O)[C@]4(CC[C@@H]5C[C@H]45)N(CCN6C(=O)C=CC6=O)C3=O)Cc7ccc(F)c(Cl)c7	8G4	(1s,2s,5r)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)ethyl]-6'-hydroxy-9',10'-dihydro-2'h-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'h)-trione
Nc1scc(n1)[C@H]2CC(=O)OC23CCCCC3	8G5	(4r)-4-(2-amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one
Cc1cc2nccc(n2n1)c3ccc(Cl)cc3	8G6	7-(4-chlorophenyl)-2-methyl-pyrazolo[1,5-a]pyrimidine
CN1C(=O)C2=C(O[C@@](C)(CCO)C[C@H]2C=C(C)C)c3cccnc13	8G7	(2r,4s)-2-(2-hydroxyethyl)-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one
Cn1cnc2cnc(Cl)nc12	8G8	2-chloranyl-9-methyl-purine
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C2(C)C)C(C)(C)C	8G9	(1r,2s,5s)-3-[n-(tert-butylcarbamoyl)-3-methyl-l-valyl]-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
C[Se]C[C@H]1O[C@H](O)[C@H](O)[C@@H]1O	8GA	5-se-methyl-5-seleno-alpha-d-ribofuranose
CC(=O)c1cc(Cl)cc(CCl)c1O	8GB	1-[5-chloranyl-3-(chloromethyl)-2-oxidanyl-phenyl]ethanone
C[n+]1cccc(c1)C(N)=O	8GC	3-carbamoyl-1-methylpyridin-1-ium
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O3)C(=O)N1	8GD	2'-deoxy-8-oxoguanosine 5'-(trihydrogen diphosphate)
N[S](=O)(=O)c1ccc(cc1)c2[nH]c3ccccc3c2	8GE	4-(1~{h}-indol-2-yl)benzenesulfonamide
Cc1nccc(N)n1	8GF	2-methylpyrimidin-4-amine
C[Se]C[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O	8GG	5-se-methyl-5-seleno-beta-d-ribofuranose
N[S](=O)(=O)c1ccc(cc1)c2ccc(Cn3cccn3)cc2	8GH	4-[4-(pyrazol-1-ylmethyl)phenyl]benzenesulfonamide
CC(C)(O)c1coc(c1)[S](=O)(=O)NC(=O)Nc2c3CCCc3cc4CCCc24	8GI	1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea
COc1ccc(c(F)c1)C2=CC(=O)N(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)C=C2	8GJ	(2r)-4-[4-(2-fluoro-4-methoxyphenyl)-2-oxopyridin-1(2h)-yl]-n-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
ONC(=O)c1cccc2ccccc12	8GK	~{n}-oxidanylnaphthalene-1-carboxamide
N[C@](O)(CCC(O)=O)C(O)=O	8GL	(2s)-2-azanyl-2-oxidanyl-pentanedioic acid
NC1=NC2=C(NC(=O)N2[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)N1	8GM	[(2r,3s,4r,5r)-5-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
CN(C)[C@@H]1CCN(C1)c2ccc(Nc3cc(NC4CC4)n5ncc(C#N)c5n3)cc2NC(C)=O	8GN	~{n}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{r})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide
CCN1C(=O)C2=C(O[C@@](C)(CCO)C[C@H]2C=C(C)C)c3ccc(C)nc13	8GO	(2r,4s)-6-ethyl-2-(2-hydroxyethyl)-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one
OC[C@H]1O[C@@H](NC(=O)C(=O)NC2CC2)[C@H](O)[C@@H](O)[C@@H]1O	8GP	n-[(cyclopropylamino)(oxo)acetyl]-beta-d-glucopyranosylamine
OC[C@@H]1C[C@H]2C[N@@]1c3cc(Nc4cc5CCC(=O)Nc5c(OC\C=C\CO2)c4)n6ncc(C#N)c6n3	8GQ	pyrazolo-pyrimidine macrocycle
COc1ccc2C(=O)\C(Oc2c1CN3CCNCC3)=C\c4c[nH]c5ccccc45	8GR	(2z)-2-(1h-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CC(C)n1cnnc1c2cccc(n2)N3Cc4ccccc4C3=O	8GS	2-{6-[4-(propan-2-yl)-4h-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1h-isoindol-1-one
NC1=NC2=C(NC(=O)N2[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)N1	8GT	8-oxo-guanosine-5'-triphosphate
COc1ccc2C(=O)/C(Oc2c1CN3CCNCC3)=C/c4c[nH]c5cccnc45	8GU	(2z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1h-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(OC[C@@H]5CN(C)CCO5)cc4C3=O	8GV	6-{[(2s)-4-methylmorpholin-2-yl]methoxy}-2-{6-[4-(propan-2-yl)-4h-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1h-isoindol-1-one
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)NCC4CC4)C2(C)C)C(C)(C)C	8GW	(1r,2s,5s)-3-[n-(tert-butylcarbamoyl)-3-methyl-l-valyl]-n-{(2s,3r)-4-[(cyclopropylmethyl)amino]-3-hydroxy-4-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
COc1ccc2C(=O)\C(Oc2c1CN3CCNCC3)=C\c4c[nH]c5cnccc45	8GX	(2z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1h-pyrrolo[2,3-c]pyridin-3-ylmethylidene)-1-benzofuran-3-one
CC(C)Oc1ccc2CN(C(=O)c2c1)c3cccc(n3)c4nncn4[C@H](C)CO	8GY	2-(6-{4-[(2r)-1-hydroxypropan-2-yl]-4h-1,2,4-triazol-3-yl}pyridin-2-yl)-6-[(propan-2-yl)oxy]-2,3-dihydro-1h-isoindol-1-one
OC[C@H]1CCCN1	8GZ	d-prolinol
CCCc1cc(OC2CCNCC2)c3nc(Nc4ccc5cn[nH]c5c4)ncc3c1	8H0	n-(1h-indazol-6-yl)-8-piperidin-4-yloxy-6-propyl-quinazolin-2-amine
COc1cc2ncc3c(N)nc(cc3c2cc1OC)c4cncc(OC[C@@H](N)Cc5ccccc5)c4	8H1	2-(5-{[(2s)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,9-dimethoxybenzo[c][2,7]naphthyridin-4-amine
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)[SeH])O3	8H2	[(2r,3s,5r)-5-(2-azanyl-6-oxidanylidene-1h-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphinous acid
CCCCNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C	8H3	(1r,2s,5s)-n-{(2s,3r)-4-(butylamino)-3-hydroxy-4-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[n-(tert-butylcarbamoyl)-3-methyl-l-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Nc1ccc2[nH]ncc2c1	8H4	1~{h}-indazol-5-amine
COc1ccc2c(c1)n3[C@H](OOC(C)(C)C[C@@H]4N5C(=O)[C@@H]6CCCN6C(=O)[C@]5(O)[C@@H](O)c2c34)C=C(C)C	8H5	verruculogen
CCC(=O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	8H6	s-[2-[3-[[(2r)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl] (2r)-2-methyl-3-oxidanylidene-pentanethioate
C[C@H](O)[C@H](NCc1cc2C(=O)N(C(=O)c2cc1OCc3cccc(c3)C#N)c4cccc(c4C)c5ccccc5)C(O)=O	8H7	(2~{s},3~{s})-2-[[6-[(3-cyanophenyl)methoxy]-2-(2-methyl-3-phenyl-phenyl)-1,3-bis(oxidanylidene)isoindol-5-yl]methylamino]-3-oxidanyl-butanoic acid
Oc1ccc(C#N)c(F)c1	8H8	2-fluoro-4-hydroxybenzonitrile
CCCCCCNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C	8H9	(1r,2s,5s)-3-[n-(tert-butylcarbamoyl)-3-methyl-l-valyl]-n-{(2s,3r)-4-(hexylamino)-3-hydroxy-4-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
COc1cc(NC(=O)N2CCC(CC2)N3C(=O)Nc4c(Br)cccc34)ccc1C	8HA	4-(4-bromanyl-2-oxidanylidene-3~{h}-benzimidazol-1-yl)-~{n}-(3-methoxy-4-methyl-phenyl)piperidine-1-carboxamide
C[C@H](SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(O)=O	8HB	(2~{s})-2-[2-[3-[[(2~{r})-4-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]propanoic acid
OC(=O)c1ccc2cccc(O)c2n1	8HC	8-hydroxyquinoline-2-carboxylic acid
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(c2)C(=O)N(C)Cc3occ(C)n3)[S](=O)(=O)c4ccc(CO)cc4	8HD	n~3~-{(2s,3r)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-n~1~-methyl-n~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide
N[S](=O)(=O)c1ccc(cc1)c2ccc(cc2)C#N	8HE	4-(4-cyanophenyl)benzenesulfonamide
CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c2ccc3c(Cl)cc(nc3c2)c4ccc(cc4)C(C)(C)O	8HF	propyl (2~{r})-4-[4-chloranyl-2-[4-(2-oxidanylpropan-2-yl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO)O3)C(=O)N1	8HG	2'-deoxy-8-oxoguanosine
CCNc1cc(nc2ccnn12)c3cccnc3	8HH	~{n}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccc(cc4)[S](N)(=O)=O	8HI	(3r,5r)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-phenyl-5-[(4-sulfamoylphenyl)carbamoyl]-1h-pyrrol-2-yl}-3,5-dihydroxyheptanoic acid
Oc1ccc2CCC(=O)Nc2c1	8HJ	7-oxidanyl-3,4-dihydro-1~{h}-quinolin-2-one
N[S](=O)(=O)c1ccc(cc1)c2cccnc2	8HK	4-pyridin-3-ylbenzenesulfonamide
CCCCCCCc1cc(O)cc(O)c1C(O)=O	8HL	2-heptyl-4,6-bis(oxidanyl)benzoic acid
COc1ccc(CN2C(=O)n3ncnc3c4c5CCN(CC6CCOCC6)Cc5sc24)cc1	8HM	6-[(4-methoxyphenyl)methyl]-9-[(oxan-4-yl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6h)-one
OC(=O)C[C@@H]1CCCN1c2cc(Nc3ccc4NC(=O)CCc4c3)n5ncc(C#N)c5n2	8HN	2-[(2~{s})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{h}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid
Cc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccccc3)cc12	8HO	2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid
Clc1ccc(CN2C(=O)n3ncnc3c4c5CCCCc5sc24)cc1	8HP	6-[(4-chlorophenyl)methyl]-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6h)-one
OC(=O)c1ccnc2c(O)cccc12	8HQ	8-hydroxyquinoline-4-carboxylic acid
CCCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(Cl)cc(nc3c2)c4ccccc4	8HR	propyl 4-(4-chloranyl-2-phenyl-quinolin-7-yl)carbonylpiperazine-1-carboxylate
CC1(C)O[C@H](CO[P](O)(O)=O)[C@@H](O1)C(=O)NO	8HS	[(4r,5r)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl dihydrogen phosphate
FCC(=N)NCCC[C@H](NC(=O)c1ccc(cc1)c2ccccc2)c3[nH]c4ccccc4n3	8HT	~{n}-[(1~{s})-1-(1~{h}-benzimidazol-2-yl)-4-(2-fluoranylethanimidoylamino)butyl]-4-phenyl-benzamide
CC(C)(O)C(=O)N1CCC(CC1)c2ccc(NC(=O)n3cc4ccc(F)cc4c3)cc2	8HV	5-fluoro-n-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2h-isoindole-2-carboxamide
Cc1c(COc2cc(F)c(CNCC(=O)CC(O)=O)cc2F)cccc1c3ccc4OCCOc4c3	8HW	4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2,5-bis(fluoranyl)phenyl]methylamino]-3-oxidanylidene-butanoic acid
Oc1[nH]c2NC(=O)NC(=O)c2n1	8HX	8-hydroxy-3,9-dihydro-1h-purine-2,6-dione
O=C(Nc1ccc(cc1)C(=O)NCCCc2ccccc2)n3cc4ccccc4c3	8HY	n-{4-[(3-phenylpropyl)carbamoyl]phenyl}-2h-isoindole-2-carboxamide
Cc1ccc(Nc2n3cccc(C)c3nc2c4ccc(O)cc4)cc1	8HZ	4-[8-methyl-3-[(4-methylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenol
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)NCc4ccccc4)C2(C)C)C(C)(C)C	8I0	(1r,2s,5s)-n-{(2s,3r)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[n-(tert-butylcarbamoyl)-3-methyl-l-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
COc1cc2ncc3c(N)nc(cc3c2cc1OC)c4cncc(OC[C@H](N)Cc5ccccc5)c4	8I1	2-(5-{[(2r)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,9-dimethoxybenzo[c][2,7]naphthyridin-4-amine
CC(C)C[C@@H]1N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N3CCOCC3)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc4ccc(cc4)N5CCOCC5)OC1=O	8I2	(3~{s},6~{r},9~{s},12~{r},15~{s},18~{r},21~{s},24~{r})-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H](O)[C@@H]1O)C(O)=O	8I4	(2r,3s,5r,6r)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid
CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@@H]3N)[C@H]2O)[C@@H]1O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@@H]4N	8I5	3n methyl nemycin b
CCCCCCCCCc1cc(O)cc(O)c1C(O)=O	8I6	2-nonyl-4,6-bis(oxidanyl)benzoic acid
CC(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C2(C)C)C(C)(C)C	8I7	(1r,2s,5s)-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-n-(3-methylbutanoyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCC[C@H](O)NCCS[C@](C)(O)N[C@H]4C[C@@H](N)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@H]6OC(=C/N)/[C@@H](O)[C@H](O)[C@H]6N)[C@H]5O)[C@@H]4O[C@H]7O[C@H](C=N)[C@@H](O)[C@H](O)[C@H]7N	8I8	[[(2~{r},3~{s})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{r})-4-[[(3~{s})-3-[2-[(1~{s})-1-[[(1~{s},2~{r},3~{r},4~{s},5~{r})-5-azanyl-3-[(4~{s},5~{r})-4-[(2~{s},3~{r},4~{r},5~{s},6~{e})-3-azanyl-6-(azanylmethylidene)-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)-3-oxidanyl-oxolan-2-yl]oxy-2-[(2~{s},3~{r},4~{r},5~{s})-3-azanyl-6-(iminomethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-cyclohexyl]amino]-1-oxidanyl-ethyl]sulfanylethylamino]-3-oxidanyl-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	8I9	~{s}-[2-[3-[[(2~{r})-4-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] tridecanethioate
CN(C)C1CCCCC1	8IA	~{n},~{n}-dimethylcyclohexanamine
OC(=O)c1ccc(C(O)=O)c(O)c1	8IB	2-hydroxyterephthalic acid
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4c(I)nc5c(N)ncnc45)[C@@H](O)[C@H]2O	8ID	nicotinamide-8-iodo-adenine-dinucleotide
C[C@H]1CN(Cc2ccccc12)c3nc4ccsc4c5nnc(C)n35	8IE	(4r)-3-methyl-5-[(4r)-4-methyl-3,4-dihydroisoquinolin-2(1h)-yl]thieno[2,3-e][1,2,4]triazolo[4,3-c]pyrimidine
CCCCC\C=C/C(=O)[C@@H](C)C[C@@H](C)C(=O)C1=C(OC)C(=C)OC1=O	8IF	(z,2r,4s)-1-(4-methoxy-5-methylidene-2-oxidanylidene-furan-3-yl)-2,4-dimethyl-dodec-6-ene-1,5-dione
NC1=Nc2[nH]c(I)nc2C(=O)N1	8IG	8-iodo-guanine
CC[C@@H](C(O)=O)c1ccc(c2cc(Cl)cc(Cl)c2)c(c1)C(F)(F)F	8IH	(2~{r})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl]butanoic acid
OCCCNc1cc(ccn1)c2ccnc(Nc3cccc(Cl)c3)n2	8II	3-({4-[2-(3-chloroanilino)pyrimidin-4-yl]pyridin-2-yl}amino)propan-1-ol
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC	8IJ	(2r)-3-{[(r)-hydroxy{[(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctadecanoate
Cc1ccc2c(C[C@H](N)C(O)=O)c[nH]c2c1	8IK	(2s)-2-azanyl-3-(6-methyl-1h-indol-3-yl)propanoic acid
OC(=O)c1cc(ccc1NCCc2c[nH]c3ccccc23)C(F)(F)F	8IL	2-{[2-(1h-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2CCCCCNC(=O)COCCOCCOCCOCCNC(=O)COc4ccc(cc4)N5CCN(CC5)CCn6ncc7c6nc(N)n8nc(nc78)c9occc9	8IM	2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-~{n}-[5-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-8-yl]pentyl]ethanamide
Cc1n(Cc2ccccc2)c3ccc(OCCC[P](O)(O)=O)cc3c1CC(N)=O	8IN	[3-(1-benzyl-3-carbamoylmethyl-2-methyl-1h-indol-5-yloxy)-propyl-]-phosphonic acid
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCC\C=C/CCCCCC	8IO	[(2r)-2-[(z)-hexadec-9-enoyl]oxy-3-[oxidanyl-[(2s,3r,5r,6s)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] octadecanoate
Nc1ncccc1NCc2cccc(c2)c3cccnc3	8IP	n~3~-(3-pyridin-3-ylbenzyl)pyridine-2,3-diamine
OC(=O)c1cc(OC(F)(F)F)ccc1NCCc2c[nH]c3ccccc23	8IQ	2-{[2-(1h-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid
COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)N(c3ccncn3)c4ccccc4Cl	8IR	n-{4-[(2-chlorophenyl)(pyrimidin-4-yl)carbamoyl]phenyl}-4-methoxybenzamide
O[C@@H](CNCC1CCCCC1)CNC(=O)C(c2ccccc2)c3ccccc3	8IS	n-[(2s)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-2,2-diphenyl-ethanamide
CC[C@@H](C(O)=O)c1ccc(c(F)c1)c2cncnc2	8IT	(2~{r})-2-(3-fluoranyl-4-pyrimidin-5-yl-phenyl)butanoic acid
CN(C)[C@@H]1CCN(C1)c2cc(nc3ccnn23)c4ccccc4	8IU	(3r)-n,n-dimethyl-1-[(8s)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine
O[C@H](CNCC1CCCCC1)CNC(=O)C(c2ccccc2)c3ccccc3	8IV	n-[(2r)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-2,2-diphenyl-ethanamide
COc1cc(O)c(C=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C	8IW	5-[3-(5-methanoyl-2-methoxy-4-oxidanyl-phenyl)-1~{h}-pyrrolo[2,3-b]pyridin-5-yl]-~{n},~{n}-dimethyl-pyridine-3-carboxamide
C[C@@]12CC3C[C@@](C)(C1)CC(C3)(C2)C(=O)N[C@H](Cc4ccccc4)C(O)=O	8IX	n-[(1r,3r,5s,7r)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-d-phenylalanine
CO[C@H](CO)c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C4CC4)NC(=O)[C@@H]5C[C@H](F)CN5	8IY	(2s,4s)-n-((3r,5r)-1-(cyclopropanecarbonyl)-5-((4-((4-((s)-2-hydroxy-1-methoxyethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
CN1C=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O	8IZ	5-[(2s,3r,4s,5r)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1-methyl-pyrimidine-2,4-dione
C[C@H](CC#C[C@@H](O)C12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5C(/CCC[C@]45C)=C/C=C6/C[C@@H](O)C[C@H](O)C6=C	8J0	(1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r,6s)-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
CNCc1cccc(OCc2ccc3c(C)cc(N)nc3c2)c1	8J1	4-methyl-7-({3-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine
CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)c3cccc(NC(C)=O)c3	8J2	propan-2-yl ~{n}-[(2~{s},4~{r})-6-(3-acetamidophenyl)-1-ethanoyl-2-methyl-3,4-dihydro-2~{h}-quinolin-4-yl]carbamate
C[C@H](CC#C[C@H](O)C12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5C(\CCC[C@]45C)=C\C=C/6C[C@@H](O)C[C@H](O)C/6=C	8J3	(1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r,6r)-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
CCc1cc(CNC)cc(OCc2ccc3ccc(N)nc3c2)c1	8J4	7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine
CC1(C)CC(CC(C)(C)N1)Nc2scc(n2)c3cccc(c3)c4ccccc4	8J6	4-(3-phenylphenyl)-n-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-thiazol-2-amine
CNCc1cccc(CCc2ccc3c(C)cc(N)nc3c2)c1	8J7	4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quinolin-2-amine
COc1cc(OCc2cccc(c2C)c3ccccc3)cc(OC)c1CNCCNC(C)=O	8J8	~{n}-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]ethyl]ethanamide
CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O	8J9	(2~{s})-2-[[(2~{s})-1-[[(2~{s})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid
ONC(=O)CCCCCCC(=O)NC1=CNC(=O)NC1=O	8JA	n-[2,4-bis(oxidanylidene)-1h-pyrimidin-5-yl]-n'-oxidanyl-octanediamide
N[C@@H](CSC1=NO[C@@H](C1)[C@H](N)C(O)=O)C(O)=O	8JB	(2~{r})-2-azanyl-3-[[(5~{s})-5-[(1~{s})-1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl]-4,5-dihydro-1,2-oxazol-3-yl]sulfanyl]propanoic acid
COc1cc(ccc1Nc2ncc(c(Nc3cccc(NC(=O)C=C)c3)n2)C(F)(F)F)N4CCN(CC4)C(C)=O	8JC	n-[3-[[2-[[4-(4-ethanoylpiperazin-1-yl)-2-methoxy-phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	8JD	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (3r)-4-[(3-{[2-(ethylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)
Cn1ncc2cc(ccc12)[C@@H](O)c3cccc(CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)c3	8JE	5-(4-fluorophenyl)-~{n}-[[3-[(~{s})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide
CC(=O)Nc1cc2ncccc2c(n1)c3cccc(C)c3C	8JF	n-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]acetamide
C[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]4(C)CCC[C@](C)([C@H]4C[C@H]3O)C(O)=O	8JG	(7alpha,8alpha,10alpha,13alpha)-7,16-dihydroxykauran-18-oic acid
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCCCN	8JH	~{n}-[(2~{s})-1-(4-azanylbutylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
OC(=O)CCC(=O)N[C@H](C(O)=O)c1ccccc1	8JI	n-succinyl-l-phenylglycine
C[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]4(C)CCC[C@](C)([C@H]4C[C@H]3O)C(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67	8JJ	5'-o-[(r)-{[(7beta,8alpha,9beta,10alpha,13alpha,16beta)-7,16-dihydroxy-18-oxokauran-18-yl]oxy}(hydroxy)phosphoryl]adenosine
COc1ccc(c2ccccc12)[S](=O)(=O)Nc3cc(ccc3F)C(O)=O	8JL	4-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid
CCc1c(cnc(N)c1c2ccc(O)cc2)c3ccc4[nH]ncc4c3	8JM	4-[2-amino-4-ethyl-5-(1h-indazol-5-yl)pyridin-3-yl]phenol
CCCCN1C(=O)N(/C=C/CO)c2nc([nH]c2C1=O)C34C[C@H]5C[C@H](CC3C5)C4	8JN	1-butyl-3-[(~{e})-3-oxidanylprop-1-enyl]-8-[(1~{r},5~{s})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{h}-purine-2,6-dione
COc1ccc(c2ccccc12)[S](=O)(=O)Nc3ccc(F)c(c3)C(O)=O	8JO	2-fluoranyl-5-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid
CCc1c(cnc(N)c1c2ccc(O)cc2)c3ccc(nc3)C(=O)NC	8JP	6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-n-methyl[3,3'-bipyridine]-6-carboxamide
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCN	8JQ	~{n}-[(2~{s})-1-(2-azanylethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
COc1ccc(c2ccccc12)[S](=O)(=O)Nc3cccc(C(O)=O)c3F	8JR	2-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid
N[S](=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1	8JS	4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide
C1CCC(C1)[NH2+]Cc2ccc3OCOc3c2	8JT	1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium
O1[Fe]S[Fe]2S[Fe](S[Fe]1)S2	8JU	fe4-s4-o cluster
Cc1ccc(cc1)[C@H]2CC[C@H](N2C(=O)CN[C@@H](CCc3ccccc3)C(O)=O)C(O)=O	8JV	(2~{s},5~{r})-5-(4-methylphenyl)-1-[2-[[(2~{s})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid
NC1=CC(=CNC1=O)C(F)(F)F	8JW	3-azanyl-5-(trifluoromethyl)-1~{h}-pyridin-2-one
COc1ccc(c2ccccc12)[S](=O)(=O)NCCCCC(O)=O	8JX	5-[(4-methoxynaphthalen-1-yl)sulfonylamino]pentanoic acid
CCCCCCOC[C@H](CO[P](O)(=O)Oc1c(O)c(O)c(O)c(O)c1OC(=O)CCCCCC)OC(=O)CCCCC	8JY	[2-[[(2~{r})-2-hexanoyloxy-3-[(~{e})-hex-3-enoxy]propoxy]-oxidanyl-phosphoryl]oxy-3,4,5,6-tetrakis(oxidanyl)phenyl] (2~{e},4~{e})-hepta-2,4-dienoate
CCCCOC(C)=O	8JZ	butyl acetate
OC(=O)CCCCN[S](=O)(=O)c1ccc(Br)c2ccccc12	8K0	5-[(4-bromanylnaphthalen-1-yl)sulfonylamino]pentanoic acid
C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@]5(C)CCC[C@](C)([C@H]5C[C@H]4O)C(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78	8K1	5'-o-[(r)-hydroxy{[(7beta,8alpha,9beta,10alpha,11beta,13alpha)-7-hydroxy-19-oxo-11,16-epoxykauran-19-yl]oxy}phosphoryl]adenosine
N[S](=O)(=O)c1sc(Cl)cc1	8K2	5-chloranylthiophene-2-sulfonamide
NCCc1c[nH]c2ccc(cc12)C(N)=O	8K3	3-(2-azanylethyl)-1h-indole-5-carboxamide
CO[C@H]1CN(C1)C(=O)C[C@@]2(C3CC4CC(C3)CC2C4)c5ccc(F)cc5	8K4	2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-methoxyazetidin-1-yl)ethanone 
NC(=[NH2+])SCc1ccc(Cl)cc1	8K5	[azanyl-[(4-chlorophenyl)methylsulfanyl]methylidene]azanium
CCCCCCCCCCCCCCCCCC	8K6	octadecane
COC12CC3C[C@@H](C1)[C@@](CC(=O)N4C[C@H](O)C4)([C@H](C3)C2)c5ccc(F)cc5	8K7	1-(3-hydroxyazetidin-1-yl)-2-[(2s,5r)-2-(4-fluorophenyl)-5-methoxyadamantan-2-yl]ethan-1-one
CCCCN1C(=O)N(CCCO)c2nc([nH]c2C1=O)C34C[C@H]5C[C@H](CC3C5)C4	8K8	1-butyl-3-(3-oxidanylpropyl)-8-[(1~{r},5~{s})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{h}-purine-2,6-dione
CCC(C)(C)c1ccc(OC[C@H](O)CN2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3)c(c1)C(C)(C)CC	8K9	(1~{r},9~{s})-11-[(2~{r})-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-oxidanyl-propyl]-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
O[C@H]1CN(C1)C(=O)C[C@]2(C3CC4CC2CC(C3)[C@@H]4O)c5ccc(cc5)c6ccc(F)cc6	8KA	2-[(1r,3s,5r,7s)-2-[4-(4-fluorophenyl)phenyl]-6-hydroxyadamantan-2-yl]-1-(3-hydroxyazetidin-1-yl)ethan-1-one
O[C@@H]1CNCCOC1	8KB	(6~{r})-1,4-oxazepan-6-ol
CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O	8KC	(2~{s})-2-[[(2~{s})-1-[[(2~{s})-3-(1~{h}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid
O[C@H]1CN(C1)C(=O)C[C@@]2(Cc3ccccc3)C4CC5CC2CC(C4)[C@@H]5O	8KD	2-(2-benzyl-6-hydroxyadamantan-2-yl)-1-(3-hydroxyazetidin-1-yl)ethan-1-one
COc1ccc(Nc2cc(ncn2)n3cc(cn3)C(=O)N4CC[C@H](O)C4)cc1	8KE	[1-[6-[(4-methoxyphenyl)amino]pyrimidin-4-yl]pyrazol-4-yl]-[(3s)-3-oxidanylpyrrolidin-1-yl]methanone
OC(=O)c1cc(ccc1Nc2ccc3[nH]c4ccccc4c3c2)C(F)(F)F	8KF	2-[(9h-carbazol-3-yl)amino]-5-(trifluoromethyl)benzoic acid
O[C@H]1CN(C1)C(=O)C[C@@]2(C3CC4CC2CC(C3)[C@@H]4O)c5ccccc5	8KG	2-[(5r,7s)-6-hydroxy-2-phenyladamantan-2-yl]-1-(3-hydroxyazetidin-1-yl)ethan-1-one
CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4ccc(cc4)C(=O)NCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C	8KH	n-[5-[4-[[5-[[(2s)-3,3-dimethyl-1-[(2s,4r)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentyl]carbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanylidene-4-(trifluoromethyl)-1h-pyridine-3-carboxamide
C[C@H]1CCO[C@@]2(NC(=O)[C@H]1NC2=O)[C@@H](O)[C@@](C)(O)CO	8KI	(1s,5s,6s)-5-methyl-1-[(1s,2s)-2-methyl-1,2,3-tris(oxidanyl)propyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCCN	8KK	~{n}-[(2~{s})-1-(3-azanylpropylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OCCC[n+]6cccc7ccccc67	8KL	9-o-3'-quinolinium propylberberine
Cc1ccc(C[S](=O)(=O)Nc2ccc(C#N)c(c2)C3CC3)cc1	8KM	n-(4-cyano-3-cyclopropylphenyl)-1-(4-methylphenyl)methanesulfonamide
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN)C(O)=O	8KN	(2~{s})-5-azanyl-2-[[(2~{s})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoic acid
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NO	8KO	(2s)-2-[[(2s,3r)-3-azanyl-2-oxidanyl-4-phenyl-butanoyl]amino]-4-methyl-n-oxidanyl-pentanamide
CCc1cc(N[S](=O)(=O)Cc2ccc(C)cc2)cc(C)c1C#N	8KP	n-(4-cyano-3-ethyl-5-methylphenyl)-1-(4-methylphenyl)methanesulfonamide
OC(=O)c1cc(ccc1N[C@@H]2CCc3[nH]c4ccccc4c3C2)C(F)(F)F	8KQ	2-{[(3r)-2,3,4,9-tetrahydro-1h-carbazol-3-yl]amino}-5-(trifluoromethyl)benzoic acid
CC(C)C[C@@H](NC(=O)Nc1ccccc1C)C(=O)NO	8KR	(2r)-4-methyl-2-[(2-methylphenyl)carbamoylamino]-n-oxidanyl-pentanamide
OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c2ccccc2)C(=O)Oc3cccc4ccccc34)c5ccccc5	8KS	(1s,2s,3s,4s)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-diphenylcyclobutane-1-carboxylic acid
OC(=O)c1ccc(cc1)C2(N=N2)C(F)(F)F	8KT	4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]benzoic acid
OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NC[C@@H]4Cc5ccccc5O4	8KU	2-[(2s)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-n-{[(2s)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide
COc1cc(ccc1c2ocnc2)[C@H](C)NC(=O)Nc3ccccc3	8KV	n-{(1s)-1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethyl}-n'-phenylurea
COc1cc(O)cc(CCc2ccccc2O)c1	8KW	3-[2-(2-hydroxyphenyl)ethyl]-5-methoxy-phenol
Oc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)[S](=O)(=O)Nc4ccc(cc4)C(F)(F)F	8KX	3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)-~{n}-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide
CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(OCC(O)=O)c2	8KY	{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenoxy}acetic acid
COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1	8KZ	3-[(e)-2-(4-hydroxyphenyl)ethenyl]-5-methoxy-phenol
CC(C)C[C@H](NC(=O)NCc1cccc(Cl)c1)C(=O)NO	8L0	(2s)-2-[(3-chlorophenyl)methylcarbamoylamino]-4-methyl-n-oxidanyl-pentanamide
C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)c3scc(n3)C(F)(F)F	8L1	n-{4-chloro-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl}-n'-(2-{3-[(1e)-n-hydroxyethanimidoyl]phenyl}propan-2-yl)urea
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CN)C(O)=O	8L2	(2~{s})-3-azanyl-2-[[(2~{s})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid
Clc1ccc(CC2(CCNCC2)COc3cccnc3)cc1Cl	8L3	3-[[4-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]pyridine
CC(C)(NC(=O)Nc1ccc(Cl)cc1)c2cccc(c2)C(=N)NO	8L4	3-(2-{[(4-chlorophenyl)carbamoyl]amino}propan-2-yl)-n-hydroxybenzene-1-carboximidamide
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCN	8L5	n-(aminomethyl)-n~2~-[(r)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-l-leucinamide
CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CCCC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@@H]6CC(=C(C)C(=O)O6)C	8L6	physachenolide c
CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(N[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2	8L7	n-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-alpha-d-ribofuranosylamine
OC[C@H]1O[C@H](C\C=C/c2ccc(cc2)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O	8L8	(2r,3s,4r,5s,6r)-2-(hydroxymethyl)-6-[(z)-3-(4-phenylphenyl)prop-2-enyl]oxane-3,4,5-triol
Cc1cc(F)c(Br)cc1N[S](=O)(=O)c2ccc(N[S](=O)(=O)c3cc(Cl)cc(Cl)c3)cc2C(O)=O	8L9	5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid
CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2	8LA	n-[4-chloro-3-(alpha-d-ribofuranosyloxy)phenyl]-n'-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(O)=O	8LB	(2~{s})-6-azanyl-2-[[(2~{s})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoic acid
Oc1cccc(C(=O)NCCCCCCCCNC(=O)c2cccc(O)c2O)c1O	8LC	n,n'-octane-1,8-diylbis(2,3-dihydroxybenzamide)
OC#COC#CO	8LD	2,2'-oxydi(ethyn-1-ol)
CC(C)(O)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	8LE	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 2-methyl-2-oxidanyl-propanoate
Cc1ccc(cc1)[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O	8LF	~{n}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-methyl-benzenesulfonamide
Oc1cccnc1O	8LG	pyridine-2,3-diol
C[C@H](CO)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	8LH	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2~{r})-2-methyl-3-oxidanyl-propanoate
CC(C)CC(=O)C1=N\C(=C(O)/S)C(=O)O1	8LI	(4z)-4-[hydroxy(sulfanyl)methylidene]-2-(3-methylbutanoyl)-1,3-oxazol-5(4h)-one
OC(=O)[C@@H]1CC=CN1	8LJ	(2s)-2,3-dihydro-1h-pyrrole-2-carboxylic acid
CC1=CC2=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C(=O)N=C2N1	8LK	pyrrolo-dc
CCCCCCOCCOCCN[S](=O)(=O)c1cccc2c(cccc12)N(C)C	8LL	5-(dimethylamino)-~{n}-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-sulfonamide
CC(C)C(=O)N[C@@H]1[C@@H](O)C(=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)n2cc(nn2)c3ccccc3	8LM	2,6-anhydro-3,5-dideoxy-5-[(2-methylpropanoyl)amino]-3-(4-phenyl-1h-1,2,3-triazol-1-yl)-d-glycero-d-galacto-non-2-enoni c acid
Cc1nn(cc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)C5CCNCC5	8LN	5-chloranyl-4-imidazo[1,2-a]pyridin-3-yl-n-(3-methyl-1-piperidin-4-yl-pyrazol-4-yl)pyrimidin-2-amine
CCc1cccc(CC)c1NC(=O)N[C@H](CC(C)C)C(=O)NO	8LO	(2r)-2-[(2,6-diethylphenyl)carbamoylamino]-4-methyl-n-oxidanyl-pentanamide
O=C1NC2=CC(=O)N(Cc3ccccc3)C=C2CN1c4cccc(OCc5ccccc5)c4	8LP	6-benzyl-3-[3-(benzyloxy)phenyl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(1h,3h)-dione
C[C@H](O)CC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	8LQ	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (3~{s})-3-oxidanylbutanoate
OCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	8LR	2-hydroxyethyl alpha-d-mannopyranoside
Cc1cc2CC[C@@H](Oc2cc1N3CC4=CN(Cc5ccccc5)C(=O)CC4=NC3=O)c6ncccc6F	8LS	6-benzyl-3-[(2r)-2-(3-fluoropyridin-2-yl)-6-methyl-3,4-dihydro-2h-1-benzopyran-7-yl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(3h,8h)-dione
COc1ccc(CN2C[C@H](O)[C@](CCC(C)C)(C2=O)c3ccc(cc3O[C@@H](C)CO)[S](C)(=O)=O)cc1	8LT	(3~{r},4~{r})-1-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)-3-[4-methylsulfonyl-2-[(2~{s})-1-oxidanylpropan-2-yl]oxy-phenyl]-4-oxidanyl-pyrrolidin-2-one
FCC(=O)N1CCC[C@@H]1C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN5CCOCC5	8LU	(2r)-n-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-1-(2-fluoranylethanoyl)pyrrolidine-2-carboxamide
NC1=C(Cc2oc(cc2)c3cccc(c3)C(O)=O)C(=O)N=C4S[C@@H](NN14)C5CCCCC5	8LV	3-(5-{[(2r)-5-amino-2-cyclohexyl-7-oxo-2,3-dihydro-7h-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]methyl}furan-2-yl)benzoic acid
CN1C(=O)N(C)c2cc(N3C(=O)c4cccc5cccc(C3=O)c45)c(C)cc12	8LW	2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
COc1ccc(Oc2cc(ncn2)N(C)CCOc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)cc1	8LX	(5s)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
Fc1ccc(Cl)cc1c2cc(Nc3ccnc4cn(CC5CCNCC5)nc34)ccn2	8LY	n-[2-(5-chloro-2-fluorophenyl)pyridin-4-yl]-2-[(piperidin-4-yl)methyl]-2h-pyrazolo[4,3-b]pyridin-7-amine
C1C[NH2+][C@@H](C1)c2ccc3OCCOc3c2	8LZ	(2~{s})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium
[O-][Mo]|123(=O)O[Mo]|45([O-])(=O)O[Mo]678([O-])O|1[Mo]([O-])(=O)(=O)(O2)|O6[Mo]9%10([O-])(=O)O[Mo]%11%12([O-])(O|4[Mo]|%13([O-])(=O)(=O)O[Mo]([O-])(=O)(O%11|%13)(O9)[O]7%10%12)[O]358	8M0	bis(mu4-oxo)-tetrakis(mu3-oxo)-hexakis(mu2-oxo)-hexadecaoxo-octamolybdenum (vi)
Cn1cc(cn1)c2ccc(cc2)N([C@@H]3CC[C@H](CC3)Nc4ncc5ccccc5n4)C(C)=O	8M1	n-[4-(1-methyl-1h-pyrazol-4-yl)phenyl]-n-{trans-4-[(quinazolin-2-yl)amino]cyclohexyl}acetamide
NC(=[NH2+])c1cscc1	8M2	[azanyl(thiophen-3-yl)methylidene]azanium
COc1ccc(Nc2cc(ccc2NC(=O)c3cccc(CC4CCCCC4)n3)C(O)=O)cc1	8M4	4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(4-methoxyphenyl)amino]benzoic acid
Cn1cc(C(=O)Nc2ccccc2)c3ccccc13	8M5	1-methyl-n-phenyl-indole-3-carboxamide
CC(=O)N1CCc2c(C1)sc3N=C(SCC(=O)Nc4cccnc4C)N(Cc5occc5)C(=O)c23	8M6	2-[[11-ethanoyl-4-(furan-2-ylmethyl)-3-oxidanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-~{n}-(2-methylpyridin-3-yl)ethanamide
CCC(CC)C(=O)N[C@@H]/1[C@@H](O)[C@H](O)[C@@H](CO)OC/1=N/OC(=O)Nc2ccccc2	8M7	n-[(2z,3r,4r,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2h-pyran-3-yl]-2-ethylbutanamide
Cc1c(C)c(sc1C#N)c2n[nH]cn2	8M8	3,4-dimethyl-5-(1~{h}-1,2,4-triazol-3-yl)thiophene-2-carbonitrile
COc1c(C)cnc(Cn2ncc3c(Cl)nc(N)nc23)c1C	8M9	4-chloranyl-1-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Nc4ccc(F)cc4)c1	8MA	4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(4-fluorophenyl)amino]benzoic acid
Cc1ccc(cc1)/C=C/C(O)=O	8MB	(~{e})-3-(4-methylphenyl)prop-2-enoic acid
COc1ccc2C(=CC(=O)Oc2c1)CC(O)=O	8MC	(7-methoxy-2-oxo-2h-chromen-4-yl)acetic acid
O[C@H]1CC[C@@H](C[C@@H]1O)C=C	8MD	(1s,2s,4s)-4-ethenylcyclohexane-1,2-diol
C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccn3	8ME	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-n-[(1s)-1-(pyridin-2-yl)ethyl]propanamide
Nc1nc(Cl)c2cnn(Cc3cc4OCOc4cc3Br)c2n1	8MF	1-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-4-chloranyl-pyrazolo[3,4-d]pyrimidin-6-amine
Cc1nc2C(=O)NC(=Nc2n1[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)N	8MG	8-methyl-2'-deoxyguanosine-5'-monophosphate
CCCCCCOCCOCCNC(=O)CCN1C(=O)c2cccc3c(NNN)ccc(C1=O)c23	8MH	3-[6-(2-azanylhydrazinyl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]-n-[2-(2-hexoxyethoxy)ethyl]propanamide
C[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc2ccccc2)C(O)=O	8MI	n-(r-carboxy-ethyl)-alpha-(s)-(2-phenylethyl)glycyl-l-arginine-n-phenylamide
Oc1cccc2ccc(C=O)nc12	8MJ	8-oxidanylquinoline-2-carbaldehyde
CC(=O)\C=C\c1ccc(O)cc1	8MK	(~{e})-4-(4-hydroxyphenyl)but-3-en-2-one
Cc1ncc(CN2[C@@H](S[C@H](CCO[P](O)(=O)O[P](O)(O)=O)C2=C)[C@](O)(CO)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c(N)n1	8ML	2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-2-[(2s,3s,4r,5r)-1,2,3,4,5-pentakis(oxidanyl)-6-phosphonooxy-hexan-2-yl]-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate
CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3NC(C)=O)[C@@H]2O	8MM	(1r,2s,3s,4r,6s)-4,6-diamino-3-{[3-deoxy-4-c-methyl-3-(methylamino)-beta-l-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-(acetylamino)-6-amino-2,3,4,6-tetradeoxy-alpha-d-erythro-hexopyranoside
NNC(=O)CSc1ccc(Cl)cc1	8MN	2-(4-chlorophenyl)sulfanylethanehydrazide
COc1c2occc2cc3C=CC(=O)Oc13	8MO	methoxsalen
CCCC(=O)N[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O	8MP	n-[(3s,4r,5r,6s)-4,5,6-trihydroxyazepan-3-yl]butanamide
CC(N1CCCCCC1)C(=O)c2c[nH]c3ccccc23	8MQ	2-(azepan-1-yl)-1-(1~{h}-indol-3-yl)propan-1-one
COc1ccc(cc1)[S](=O)(=O)[C@H](CC(O)=O)C(F)F	8MR	(3r)-4,4-difluoro-3-[(4-methoxyphenyl)sulfonyl]butanoic acid
CCCCCCOCCOCCOCCN[C@H](O)c1ccc(NNN)cc1	8MS	(r)-[4-(2-azanylhydrazinyl)phenyl]-[2-[2-(2-hexoxyethoxy)ethoxy]ethylamino]methanol
NNC(=O)c1sc(Br)c(Br)c1	8MT	4,5-bis(bromanyl)thiophene-2-carbohydrazide
CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc3OCOc3c(c2)c4ccc(CN)cc4	8MU	5-[(3s)-3-{7-[4-(aminomethyl)phenyl]-2h-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
CC(=O)OCc1oc(C=O)cc1	8MV	(5-formylfuran-2-yl)methyl acetate
Cc1nc(nc2sc(C(O)=O)c(C)c12)C3CC3	8MW	2-cyclopropyl-4,5-dimethyl-thieno[2,3-d]pyrimidine-6-carboxylic acid
Cc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(O)=O	8MX	1-cyclopropyl-6-fluoro-8-methyl-7-[(4as,7as)-octahydro-6h-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3ccc(CO)n3	8MY	4-({4-amino-6-[3-(hydroxymethyl)-1h-pyrazol-1-yl]pyrimidin-2-yl}amino)benzonitrile
Nc1scc(n1)c2ccc3NC(=O)Nc3c2	8MZ	5-(2-azanyl-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one
Oc1cccnc1Br	8N0	2-bromanylpyridin-3-ol
CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(N[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2	8N1	n-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-d-xylofuranosylamine
COc1cccc(\C=C\C(O)=O)c1OC	8N2	(~{e})-3-(2,3-dimethoxyphenyl)prop-2-enoic acid
CC(C)C[C@@H](NC(=O)NCc1cccc(C)c1)C(=O)NO	8N3	(2r)-4-methyl-2-[(3-methylphenyl)methylcarbamoylamino]-n-oxidanyl-pentanamide
OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Nc4cccc(OC(F)(F)F)c4)c1	8N4	4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-{[3-(trifluoromethoxy)phenyl]amino}benzoic acid
O=C1NNC2=C1SCc3ccccc23	8N5	2,5-dihydro-1~{h}-isothiochromeno[4,3-c]pyrazol-3-one
CCc1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1	8N6	(5s)-5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
O=C(Nc1ccc(cc1OC2CCOCC2)c3[nH]nnn3)c4cccc(CC5CCCCC5)n4	8N7	6-(cyclohexylmethyl)-n-{2-[(oxan-4-yl)oxy]-4-(1h-tetrazol-5-yl)phenyl}pyridine-2-carboxamide
OC(=O)c1scc(Br)c1Br	8N8	3,4-bis(bromanyl)thiophene-2-carboxylic acid
Cc1ncc(CN\2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC\2=C(O)\CO)C)c(N)n1	8N9	2-[(2e)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[1,2-bis(oxidanyl)ethylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
NC(=O)c1ccc[n+](c1)[C@H]2O[C@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	8NA	alpha-diphosphopyridine nucleotide
COc1ccc(NC(C)=O)cc1Cl	8NB	~{n}-(3-chloranyl-4-methoxy-phenyl)ethanamide
COc1ccc(NC(=O)[C@H]2CN(C[C@@H]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)[S](C)(=O)=O)cc1F	8NC	(3r,4r)-1-methanesulfonyl-pyrrolidine-3,4--dicarboxylic acid 3-[(3-fluoro-4-methoxy-phenyl)-amide] 4-{[2-fluoro-4-(2-oxo-2h-pyridin-1-yl)-phenyl]-amide}
CCCCCCCCCCCCCCCC(=O)OC[C@H](COCCN)OC(=O)CCCCCCCCCCCCCCC	8ND	(2s)-3-(2-aminoethoxy)propane-1,2-diyl dihexadecanoate
NC(=[NH2+])c1ccc(cc1)C(F)(F)F	8NE	[azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium
Cc1cc(C)c(N)cn1	8NF	5-amino-2,4-dimethylpyridine
CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C3=CN(C)C(=O)c4[nH]ccc34	8NG	n-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-6,7-dihydro-1h-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide
Cc1c(Cl)c(ccc1N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)C#N	8NH	2-chloro-4-[(7r,7as)-7-hydroxy-1,3-dioxotetrahydro-1h-pyrrolo[1,2-c]imidazol-2(3h)-yl]-3-methylbenzonitrile
NC1=NC(=O)[C@@H](NC=O)C(=N1)N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	8NI	n-[(5s)-2-amino-5-formamido-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosylamine
CN1C=C(c2ccccc2Oc3ccccc3)c4cc[nH]c4C1=O	8NJ	6-methyl-4-(2-phenoxyphenyl)-1,6-dihydro-7h-pyrrolo[2,3-c]pyridin-7-one
C[n+]1cn([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13	8NK	7-methylguanosine 5'-diphosphate
Cc1c(COC(=O)[C@H]2[C@H](\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1c3ccccc3	8NL	(2-methyl-3-phenyl-phenyl)methyl (1~{s})-3-[(~{e})-2-chloranyl-3,3,3-tris(fluoranyl)prop-1-enyl]-2,2-dimethyl-cyclopropane-1-carboxylate
CN1C=C(c2cc[nH]c2C1=O)c3cc(N[S](C)(=O)=O)ccc3Oc4ccccc4	8NM	n-[3-(6-methyl-7-oxo-6,7-dihydro-1h-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]methanesulfonamide
OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c3nc(Cl)c4ccccc4c3O	8NN	(1-chloro-4-hydroxyisoquinoline-3-carbonyl)-l-tryptophan
NC(=O)c1ccccc1Nc2cccc(OCCc3ccccc3)c2	8NO	2-[[3-(2-phenylethoxy)phenyl]amino]benzamide
CC1=CC(=CNC1=O)c2ccccc2Oc3ccccc3	8NP	3-methyl-5-(2-phenoxyphenyl)pyridin-2(1h)-one
NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc4cccc(Br)n4)c5ccccc15	8NQ	1-[2-[(1~{r},3~{s},5~{r})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide
CCOC(=O)N1CCN(CC1)C(=O)c2ccc3cc4CCCCc4nc3c2	8NR	ethyl 4-(5,6,7,8-tetrahydroacridin-3-ylcarbonyl)piperazine-1-carboxylate
CC[S](=O)(=O)c1ccc2N(CC3CC3)Cc4c[nH]c5C(=O)N(C)C=C(c2c1)c45	8NS	7-(cyclopropylmethyl)-10-(ethylsulfonyl)-2-methyl-2,4,6,7-tetrahydro-3h-2,4,7-triazadibenzo[cd,f]azulen-3-one
O[S](=O)(=O)CCCNC(=O)CCCC[C@H]1CCSS1	8NT	3-[5-[(3~{s})-1,2-dithiolan-3-yl]pentanoylamino]propane-1-sulfonic acid
CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1	8NU	3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CC(C)[S](=O)(=O)c1ccc2N(CC3CC3)Cc4c[nH]c5C(=O)N(C)C=C(c2c1)c45	8NV	7-(cyclopropylmethyl)-2-methyl-10-[(propan-2-yl)sulfonyl]-2,4,6,7-tetrahydro-3h-2,4,7-triazadibenzo[cd,f]azulen-3-one
OCCCNC(=O)CCCC[C@H]1CCSS1	8NW	5-[(3~{s})-1,2-dithiolan-3-yl]-~{n}-(3-oxidanylpropyl)pentanamide
[O-][N+](=O)c1[nH]c2C(=O)NC(=O)Nc2n1	8NX	8-nitro-3,7-dihydro-1h-purine-2,6-dione
Ic1ccc2[nH]ncc2c1	8NY	5-iodanyl-1h-indazole
OC(=O)c1c[nH]c2ccc(Br)cc12	8NZ	5-bromanyl-1~{h}-indole-3-carboxylic acid
CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@H]([N+]#[C-])[C@H]2c3c[nH]c4cccc1c34	8O0	hapalindole a
CC[S](=O)(=O)c1ccc(NCC2CC2)c(c1)C3=CN(C)C(=O)c4[nH]ccc34	8O1	4-{2-[(cyclopropylmethyl)amino]-5-(ethylsulfonyl)phenyl}-6-methyl-1,6-dihydro-7h-pyrrolo[2,3-c]pyridin-7-one
N[C@@H](CC(=O)N1CCNC(=O)C1)Cc2cc(F)c(F)cc2F	8O3	(r)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)piperazin-2-one
CN1C=C2c3cc(C[S](C)(=O)=O)ccc3N(CC4CC4)Cc5c[nH]c(C1=O)c25	8O4	7-(cyclopropylmethyl)-2-methyl-10-[(methylsulfonyl)methyl]-2,4,6,7-tetrahydro-3h-2,4,7-triazadibenzo[cd,f]azulen-3-one
O[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)/C=C/c3ccccc3)C(=O)NCc4ccccc4	8O5	(2~{r},3~{s})-3-[[(2~{s})-3-cyclopropyl-2-[[(~{e})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]-~{n}-(phenylmethyl)butanamide
NCCN[S](=O)(=O)c1ccc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2	8O7	n-(2-aminoethyl)-4'-(((4-oxo-4,5,6,7-tetrahydro-3h-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-sulfonami de
CN(Cc1cccc2cnccc12)C(=O)c3ccccc3[C@H]4CCNC4	8O8	~{n}-(isoquinolin-5-ylmethyl)-~{n}-methyl-2-[(3~{r})-pyrrolidin-3-yl]benzamide
O[C@H]1CCCNC1	8O9	(3s)-piperidin-3-ol
CNC(=O)[C@H](NC(=O)c1oc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(C)C	8OA	(r)-n-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3h-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide
Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1	8OB	4-[3,5-bis(chloranyl)pyridin-2-yl]oxyphenol
COc1ccc(CN2C[C@H](O)[C@](Cc3ccc(F)cc3)(C2=O)c4ccc(cc4)[S](C)(=O)=O)cc1	8OC	(3r,4r)-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-4-oxidanyl-pyrrolidin-2-one
Nc1ncnc2N([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)Nc12	8OD	[(2r,3s,4r,5r)-5-(6-azanyl-8-oxo-7h-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate
Nc1ccc(Oc2ncc(Cl)cc2Cl)cc1	8OE	4-[3,5-bis(chloranyl)pyridin-2-yl]oxyaniline
COc1ccc(Nc2ccnc3ccccc23)cc1	8OF	n-(4-methoxyphenyl)quinolin-4-amine
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1	8OG	8-oxo-2'-deoxy-guanosine-5'-monophosphate
Nc1ccc2c(NCc3sccc3)nc(nc2c1)c4ccccc4	8OH	2-phenyl-~{n}4-(thiophen-2-ylmethyl)quinazoline-4,7-diamine
CNC(=O)[C@@H](NC(=O)c1oc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(C)C	8OJ	(s)-n-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3h-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide
Nc1ccc2c(NCCc3ccccc3)nc(nc2c1)c4ccc(cc4)N5CCOCC5	8OK	2-(4-morpholin-4-ylphenyl)-~{n}4-(2-phenylethyl)quinazoline-4,7-diamine
CC(C)(C)OC[C@@H]1N(CCNC1=O)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F	8OL	(s)-4-((r)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazin-2-one
CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(O)=O	8OM	(s)-3-methyl-2-(4'-(((4-oxo-4,5,6,7-tetrahydro-3h-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-ylsulfonamido)butanoic acid
CC(=O)N1CCN(CC1)c2ccc(cc2)c3nc(NCCc4ccccc4)c5ccc(N)cc5n3	8ON	1-[4-[4-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]piperazin-1-yl]ethanone
Nc1ncnc2N([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)Nc12	8OP	[(2r,3s,4r,5r)-5-(6-azanyl-8-oxo-7h-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate
C[C@H]1O[C@H](O)[C@H](O)[C@]1(O)C(O)=O	8OQ	alpha-d-aceric acid
C[S](=O)(=O)c1ccc(Nc2nc(N[C@H]3CCCC[C@@H]3N)nc4C=CNC(=O)c24)cc1	8OR	2-[[(1s,2s)-2-azanylcyclohexyl]amino]-4-[(4-methylsulfonylphenyl)amino]-6h-pyrido[4,3-d]pyrimidin-5-one
Cc1nc[nH]c1[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N	8OS	5'-o-[(s)-hydroxy(4-methyl-1h-imidazol-5-yl)phosphoryl]guanosine
Nc1ccc2c(NCCc3sccc3)nc(nc2c1)c4ccccc4	8OT	2-phenyl-~{n}4-(2-thiophen-2-ylethyl)quinazoline-4,7-diamine
Cn1ncc2cc(Nc3nc(nc4CC=NC(=O)c34)N5CCC(O)CC5)ccc12	8OU	4-[(1-methylindazol-5-yl)amino]-2-(4-oxidanylpiperidin-1-yl)-8h-pyrido[4,3-d]pyrimidin-5-one
CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(cc3OC)N4CCN(CC4)C(C)=O)ncc2C(F)(F)F)c1	8OV	n-(3-{[2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)propanamide
Nc1ccc2c(NCc3ccc(F)cc3)nc(nc2c1)c4ccccc4	8OW	~{n}4-[(4-fluorophenyl)methyl]-2-phenyl-quinazoline-4,7-diamine
Nc1ncnc2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)Nc12	8OX	6-azanyl-9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7h-purin-8-one
OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Nc4ccccc4)c1	8OY	4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-(phenylamino)benzoic acid
OC(=O)C(=C)c1ccccc1	8OZ	2-phenylacrylic acid
c1cc2ccc3cccc4ccc(c1)c2c34	8P0	pyrene
Nc1ccc2C(=O)CCCc2c1	8P1	6-azanyl-3,4-dihydro-2~{h}-naphthalen-1-one
O[C@H]1[C@H](O)[C@@H](C[N+]#N)[C@H]2O[C@H]2[C@@H]1O	8P2	[(1~{r},2~{r},3~{r},4~{s},5~{r},6~{s})-3,4,5-tris(oxidanyl)-7-oxabicyclo[4.1.0]heptan-2-yl]methanediazonium
OC(=O)c1ccccc1CN2C(=O)Cc3ccccc23	8P3	2-[(2-oxo-2,3-dihydro-1h-indol-1-yl)methyl]benzoic acid
NC(=S)Nc1ccc(F)cc1	8P4	1-(4-fluorophenyl)thiourea
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2[C@@H]1[C@@H]2C(=O)NCCCCN=[N+]=N	8P5	azanylidene-[4-[[(1~{s},2~{r},3~{r},4~{r},5~{s},6~{s},7~{s})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)-7-bicyclo[4.1.0]heptanyl]carbonylamino]butylimino]azanium
CC1(C)[C@H]2CC[C@](C)(C=C)[C@H]([N+]#[C-])[C@@H]2c3c[nH]c4cccc1c34	8P6	hapalindole u
Cc1[nH]c2ccccc2n1	8P7	2-methyl-1~{h}-benzimidazole
S1[Fe@]23[S-]4[V]5[S-]6[Fe]4[C++]2789[Fe]%10[S-]%11[Fe]%12[S-]%10[Fe@]7(S[Fe@@]68[S-]35)[S-]%12[Fe@@]19%11	8P8	c fe7 s8 v
COc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Cl)ccc3OC	8P9	5-chloranyl-2-methoxy-n-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide
Cc1ncc(C[n+]2c(C)c(CCO[P@@](O)(=O)O[P](O)(O)=O)sc2[C@@H](O)\C=C\c3cccnc3)c(N)n1	8PA	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1s,2e)-1-hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thiazol-3-ium
CN1CC[C@@H](O)C1	8PB	(3r)-1-methylpyrrolidin-3-ol
Oc1cc(Cc2ccccn2)ccc1Oc3ccc(Cl)cc3Cl	8PC	2-(2,4-dichlorophenoxy)-5-(pyridin-2-ylmethyl)phenol
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCO)C(O)=O	8PD	(2~{s})-2-(hexadecanoylamino)-4-oxidanyl-butanoic acid
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC	8PE	(2r)-3-{[(s)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl octadecanoate
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	8PF	pentadecafluorooctanoic acid
CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@H]1CCCCCCC(O)=O	8PG	(8s,12s)-15s-hydroxy-9-oxoprosta-10z,13e-dien-1-oic acid
CCCCCCCCCC[n+]1ccn(C[C@](O)([P](O)(O)=O)[P](O)([O-])=O)c1	8PH	hydrogen [(1r)-2-(3-decyl-1h-imidazol-3-ium-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonate
NC1=NC(=O)[C@@H](NC=O)C(=N1)NCC[C@H](O)[C@H](O)CO[P](O)(O)=O	8PI	1-{[(5s)-2-amino-5-formamido-6-oxo-5,6-dihydropyrimidin-4-yl]amino}-1,2-dideoxy-5-o-phosphono-d-erythro-pentitol
Oc1ncccc1[N+]([O-])=O	8PJ	3-nitropyridin-2-ol
CO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](O[C@H](C)O)[C@H]1O	8PK	4-o-[(1r)-1-hydroxyethyl]-2-o-methyl-alpha-l-fucopyranose
C[C@H](CS)C(=O)N[C@@H](C(O)=O)c1ccc(F)cc1	8PL	(2r)-2-(4-fluorophenyl)-2-[[(2s)-2-methyl-3-sulfanyl-propanoyl]amino]ethanoic acid
CCCCCCNC(=O)CN(C)[S](=O)(=O)c1ccc(N(C)C)c2nsnc12	8PM	n~2~-{[7-(dimethylamino)-2,1,3-benzothiadiazol-4-yl]sulfonyl}-n-hexyl-n~2~-methylglycinamide
C[C@H](N)C#C	8PN	(2s)-but-3-yn-2-amine
C[C@H](CS)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1	8PO	(2r)-2-(4-hydroxyphenyl)-2-[[(2s)-2-methyl-3-sulfanyl-propanoyl]amino]ethanoic acid
CC(C)=CCC/C(C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/Cc1ccccc1O	8PP	2-[(2e,6e,10e,14e,18e,22e,26e)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenol
Cc1[nH]nc(C)c1Br	8PQ	4-bromanyl-3,5-dimethyl-1~{h}-pyrazole
Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3	8PR	paroxetine
CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1	8PS	5-octyl-2-phenoxyphenol
Cc1cc(ccc1Nc2nc(NC3CCCCC3)c4[nH]cnc4n2)N5CCOCC5	8PT	~{n}6-cyclohexyl-~{n}2-(2-methyl-4-morpholin-4-yl-phenyl)-7~{h}-purine-2,6-diamine
COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2O	8PU	5-bromanyl-2-methoxy-n-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide
O=C(NCc1ccccc1)c2cccc(NCc3[nH]c(nn3)c4ccncc4)c2	8PV	n-benzyl-3-({[5-(pyridin-4-yl)-4h-1,2,4-triazol-3-yl]methyl}amino)benzamide
CC1(CC1)C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(CC3)C=N)[S](=O)(=O)c4ccc(OCC(F)(F)F)cc4C(F)(F)F	8PW	(2s,4r)-n-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
COc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC	8PX	5-bromanyl-2-methoxy-n-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide
CC(=O)N(c1cc2ccc3cccc4ccc(c1)c2c34)c5nc6C(=O)NC(=Nc6n5[C@H]7C[C@H](O)[C@@H](CO[P](O)(O)=O)O7)N	8PY	[(2~{r},3~{s},5~{r})-5-[2-azanyl-8-[ethanoyl(pyren-2-yl)amino]-6-oxidanylidene-1~{h}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
N[C@@H](CC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4ccccc4	8PZ	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{n}-[(3~{s})-3-azanyl-3-phenyl-propanoyl]sulfamate
CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	8Q1	s-[2-({n-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] dodecanethioate
N[C@@H](CC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4ccc(OCC#C)cc4	8Q2	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{n}-[(3~{s})-3-azanyl-3-(4-prop-2-ynoxyphenyl)propanoyl]sulfamate
COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2C	8Q3	5-bromanyl-n-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide
CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(OC(O)=O)c2	8Q4	2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl hydrogen carbonate
CC(C)CNc1nccn2c(cnc12)c3ccc(cc3)C(=O)NC4CC4	8Q5	~{n}-cyclopropyl-4-[8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CCOc1ccc(cc1Nc2cc(cc(c2)C(=O)OC)C(=O)OC)C(C)=O	8Q6	dimethyl 5-[(5-ethanoyl-2-ethoxy-phenyl)amino]benzene-1,3-dicarboxylate
COc1ccc(CN2C(=O)n3ncnc3c4c5CCN(Cc5sc24)C(=O)[C@@H]6CC6(F)F)cc1	8Q7	9-[(1s)-2,2-difluorocyclopropane-1-carbonyl]-6-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6h)-one
CC(C)(N)[C@H](N[C@@H]1CCc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)C(=O)NO	8Q8	(2~{s})-3-azanyl-2-[[(1~{r})-5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]-2,3-dihydro-1~{h}-inden-1-yl]amino]-3-methyl-~{n}-oxidanyl-butanamide
COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2OCC(=O)NCCN4CCOCC4	8Q9	2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-n-(2-morpholin-4-ylethyl)ethanamide
N[C@@H](CCCCNC(=S)CCCC(O)=O)C(O)=O	8QA	(2s)-2-azanyl-6-[(5-oxidanyl-5-oxidanylidene-pentanethioyl)amino]hexanoic acid
O=C1NCCn2cc(cc12)c3ccnc(NC4CCOCC4)n3	8QB	7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2~{h}-pyrrolo[1,2-a]pyrazin-1-one
CNc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC	8QC	5-bromanyl-2-methoxy-n-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5	8QD	(3alpha,5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-ol
CC(C)(C)Nc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N	8QE	4-[[4-azanyl-6-(~{tert}-butylamino)-5-cyano-pyridin-2-yl]amino]benzamide
C[C@H](CCCC(C)(C)C)[C@H]1CC[C@@H]2[C@@H]3C[C@H](O[S](O)(=O)=O)[C@H]4C[C@H](O[S](O)(=O)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O	8QF	[(2~{s},3~{s},5~{s},6~{s},8~{s},9~{s},10~{r},13~{r},14~{r},17~{r})-17-[(2~{r})-6,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{h}-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
Clc1sc(cc1)c2c[nH]nc2	8QG	4-(5-chlorothiophen-2-yl)-1h-pyrazole
Cc1ccc(N\C=C2/C(=O)CCc3c2oc4c(Cl)c(Cl)c(O)cc34)cc1	8QH	(4~{z})-6,7-bis(chloranyl)-4-[[(4-methylphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one
NC1=Nc2n(C[C@@H](COC[P](O)(O)=O)OC[C@@H](O)[P](O)(O)=O)cnc2C(=O)N1	8QI	({(2s)-3-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-2-[(2s)-2-hydroxy-2-phosphonoethoxy]propoxy}methyl)phosphonic acid
C[N+](C)(C)[C@@H](Cc1c[nH]c(SO)n1)C(O)=O	8QJ	(1s)-1-carboxy-2-[2-(hydroxysulfanyl)-1h-imidazol-4-yl]-n,n,n-trimethylethan-1-aminium
COc1ccc(cc1)N=Cc2c(O)ccc3c2oc4cc(Cl)c(O)c(Cl)c34	8QK	1,3-bis(chloranyl)-6-[(~{e})-(4-methoxyphenyl)iminomethyl]dibenzofuran-2,7-diol
C[C@@]12CCC[C@@H]1[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC2	8QL	(3s,6s,8s,9s,10r,13s,14r)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6-diol
OC(=O)c1ccc(cc1)C2CC2	8QM	4-cyclopropylbenzoic acid
C[C@@H](O)[C@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	8QN	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2~{s},3~{r})-2-azanyl-3-oxidanyl-butanoate
COc1ccc(c(O)c1)C2=NC[C@@H](C)N2	8QO	5-methoxy-2-[(5r)-5-methyl-4,5-dihydro-1h-imidazol-2-yl]phenol
CCc1cccc2c3CCO[C@@](CC)(CC(O)=O)c3[nH]c12	8QP	[(1s)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
Cn1nc2C(=O)N(CC3(O)CCN(CC3)C(=O)C[C@H](c4ccccc4)C(F)(F)F)C=Nc2c1c5ccc(CN)cc5	8QQ	3-[4-(aminomethyl)phenyl]-2-methyl-6-[[4-oxidanyl-1-[(3~{r})-4,4,4-tris(fluoranyl)-3-phenyl-butanoyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one
N[C@@H]1CCNC1=O	8QR	(3r)-3-aminopyrrolidin-2-one
CCc1cccc2c3CCO[C@](CC)(CC(O)=O)c3[nH]c12	8QS	[(1r)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
CC[C@H](Nc1nc(NCc2cccnc2)c3ncn(C(C)C)c3n1)[C@@H](C)O	8QT	(2~{r},3~{s})-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol
OC(=O)[C@H]1CCCN(C1)c2ccc(c3nonc23)[N+]([O-])=O	8QU	(3s)-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidine-3-carboxylic acid
CC#Cc1cncc(c1)c2ccc3Oc4cnc(cc4[C@]5(COC(=N5)N)c3c2)C6=CCOCC6	8QV	(5s)-3-(3,6-dihydro-2h-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'h-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine
COc1cc(ccc1Nc2nn3cc(ccc3n2)c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)[S](C)(=O)=O	8QW	(2~{r})-2-(4-fluorophenyl)-~{n}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide
CC(C)N1CCC[C@@H](C1)CN2C(=Nc3ccc(Oc4ccc(Br)cc4F)nc3C2=O)C	8QX	6-(4-bromanyl-2-fluoranyl-phenoxy)-2-methyl-3-[[(3~{s})-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
C[C@@H](Cc1cscc1)NC(=O)NC[C@H](Cc2ccc(O)cc2)N(C)C	8QY	n-[(2s)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-n'-[(2s)-1-(thiophen-3-yl)propan-2-yl]urea
CCc1nn(CCOCCOCCOC)c(CC)c1NC(=O)c2ccn3c2CCc4cnc(Nc5ccc(cc5OC)N6CCN(CC6)C(=O)COC)nc34	8QZ	~{n}-[3,5-diethyl-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrazol-4-yl]-2-[[2-methoxy-4-[4-(2-methoxyethanoyl)piperazin-1-yl]phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CN1[C@H](Cc2ccccc2)C(=O)Nc3ccccc3C1=O	8R0	(3r)-4-methyl-3-(phenylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CC[C@@H](N)C(N)=O	8R1	(r)-2-aminobutanamide
N[C@@H](CO)C(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1	8R2	(2s)-2-amino-n-[4-[(2-amino-3-cyano-1h-indol-5-yl)oxy]phenyl]-3-hydroxy-propanamide
COc1ccc(Cl)cc1C[C@@H]2CNC(/CN(CC(=O)Nc3cccc(c3)C(O)=O)C2=O)=N\N(C)C	8R3	3-[2-[(3z,6r)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]ethanoylamino]benzoic acid
OC(=O)c1ccc(cc1C2CCCC2)c3coc4ncc(cc34)c5ccccc5	8R4	2-cyclopentyl-4-(5-phenylfuro[2,3-b]pyridin-3-yl)benzoic acid
C[C@@H](Oc1cc2onc(CCC(O)=O)c2cc1Cl)c3ccccn3	8R5	3-[5-chloranyl-6-[(1~{r})-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CC1=C(CC(=O)NCCCC[C@H](N(CC(O)=O)CC(O)=O)C(O)=O)C(=O)Oc2cc(ccc12)N=[N+]=[N-]	8R6	(2s)-6-[2-(7-azido-4-methyl-2-oxidanylidene-chromen-3-yl)ethanoylamino]-2-[bis(2-hydroxy-2-oxoethyl)amino]hexanoic acid
COc1ccc2c(c1)nccc2c3ccc(C(O)=O)c(c3)C4CCCC4	8R7	2-cyclopentyl-4-(7-methoxyquinolin-4-yl)benzoic acid
C[C@@H](Oc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl)c3ccccn3	8R8	3-[5-chloranyl-2-oxidanylidene-6-[(1~{r})-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid
CC(=O)N[C@@H]/1[C@@H](O)[C@H](O)[C@@H](CO[S](O)(=O)=O)OC/1=N/OC(=O)Nc2ccccc2	8R9	[[(3r,4r,5s,6r)-3-acetamido-4,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-2-ylidene]amino] n-phenylcarbamate
CC(=O)N1CCN(CC1)c2ccccn2	8RA	1-[4-(pyridin-2-yl)piperazin-1-yl]ethan-1-one
C[C@@H](Oc1cc2onc(CCC(O)=O)c2cc1Cl)c3ccc(C)nn3	8RB	3-[5-chloranyl-6-[(1~{r})-1-(6-methylpyridazin-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CCc1nc(C(N)=O)c(Nc2ccc(cc2)N3CCC(CC3)N4CCN(C)CC4)nc1O[C@@H]5CCN(C5)C(=O)C=C	8RC	6-ethyl-3-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-[(3r)-1-prop-2-enoylpyrrolidin-3-yl]oxy-pyrazin e-2-carboxamide
CNCc1nnc2ccc(cn12)c3ccc(F)cc3OCCc4c(C)n(C)nc4C(=O)N5CCOCC5	8RD	{4-[2-(5-fluoro-2-{3-[(methylamino)methyl][1,2,4]triazolo[4,3-a]pyridin-6-yl}phenoxy)ethyl]-1,5-dimethyl-1h-pyrazol-3-yl}(morpholin-4-yl)methanone
NCC[C@H](O)[C@H](O)[C@H](N)C(O)=O	8RE	3,4-dihydroxylysine
COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(n3n2)c4ccc(c(C)c4)C(=O)NC5CC5)c(F)c1F	8RH	bay 1217389
CN(C)[C@H](CNC(=O)\C=C\c1cccc2ccccc12)Cc3ccc(O)cc3	8RI	(2e)-n-[(2s)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(naphthalen-1-yl)prop-2-enamide
CC1=CN(C[C@@H](O)CO[P](O)(O)=O)C(=O)NC1=O	8RJ	(r)-1'-(2',3'-dihydroxypropyl)-thymine
Cc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl	8RK	3-(5-chloranyl-6-methyl-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid
CNC(=O)c1cnc2ccccc2c1	8RM	n-methylquinoline-3-carboxamide
C[C@H](CC(=O)N1CCC(O)(CC1)CN2C=Nc3c(Br)csc3C2=O)c4ccccc4	8RN	7-bromanyl-3-[[4-oxidanyl-1-[(3~{r})-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
CC1=C2SN2C(=O)N(C1)[C@H]3C[C@H](O)[C@@H](COP(O)O)O3	8RO	[(2~{r},3~{s},5~{r})-5-(5-methyl-2-oxidanylidene-7-thia-1,3-diazabicyclo[4.1.0]hept-5-en-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite
COc1cc2CCN(Cc2cc1OC)C(C)=O	8RP	1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1h)-yl)ethan-1-one
CN=CC(/CCCN(CC1CCCCC1)[S](=O)(=O)c2ccc(cc2)[S](=O)(=O)N(Cc3ccc(Cl)cc3)C4CCCC4)=C(/C)O	8RQ	~{n}4-[(4-chlorophenyl)methyl]-~{n}1-(cyclohexylmethyl)-~{n}4-cyclopentyl-~{n}1-[(~{z})-4-[(~{e})-methyliminomethyl]-5-oxidanyl-hex-4-enyl]benzene-1,4-disulfonamide
Cc1cc(SCc2[se]c(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O	8RR	2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]methylsulfanyl]phenoxy]ethanoic acid
CC(=O)N1CCN(CC1)c2ccccc2	8RS	1-(4-phenylpiperazin-1-yl)ethan-1-one
Cn1cc(NC(=O)N2CCC[C@H]2C(=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14	8RT	(2~{s})-~{n}1-(1-methylindol-3-yl)-~{n}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
CCc1ccc(O)c(O)c1	8RU	4-ethylbenzene-1,2-diol
CC(=O)NC1CCN(CC1)Cc2ccccc2	8RV	n-(1-benzylpiperidin-4-yl)acetamide
NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14	8RW	(2~{s})-~{n}1-(1-aminocarbonylindol-3-yl)-~{n}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
SC(=N)N1CC[C@H](C1)C(=O)NCCCC#C	8RX	(3~{r})-3-(pent-4-ynylcarbamoyl)pyrrolidine-1-carboximidothioic acid
CNC(=O)c1ncccn1	8RY	n-methylpyrimidine-2-carboxamide
NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc4cccc(OC(F)(F)F)c4)c5ccccc15	8RZ	(1~{r},3~{s},5~{r})-~{n}2-(1-aminocarbonylindol-3-yl)-~{n}3-[3-(trifluoromethyloxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
OC[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@H]1O	8S0	l-glucono-1,5-lactone
Nc1n(ncc1C#N)c2ccccc2Cl	8S1	5-amino-1-(2-chlorophenyl)-1h-pyrazole-4-carbonitrile
N[C@H]1C[C@H](N(C1)C(=O)Nc2cn(C(N)=O)c3ccccc23)C(=O)Nc4cccc(OC(F)(F)F)c4	8S2	(2~{s},4~{s})-~{n}1-(1-aminocarbonylindol-3-yl)-4-azanyl-~{n}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
Cc1onc(C)c1c2cc(Cl)c(Nc3ccccc3C(O)=O)c(Cl)c2	8S3	2-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]amino]benzoic acid
COc1ccc(Cn2cnnn2)cc1	8S4	1-[(4-methoxyphenyl)methyl]-1h-tetrazole
NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14	8S5	(2~{s},4~{r})-~{n}1-(1-aminocarbonylindol-3-yl)-4-fluoranyl-~{n}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
C[C@H](CC(O)=O)NC(=O)C(O)=O	8S6	(3r)-3-(oxaloamino)butanoic acid
Cc1cc(NC(=O)C2CC2)on1	8S7	n-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarboxamide
C[C@@H]1C=C[C@H]2CC[C@H](N2C(=O)[C@H]1NC(=O)[C@@H]3CC[C@H]4C=C[C@]5(CCCN5C(=O)[C@H](Cc6ccccc6Cl)NC(C)=O)C(=O)N34)C(O)=O	8S8	(3~{s},6~{s},7~{r},9~{a}~{r})-6-[[(3~{s},6~{r},8~{a}~{s})-1'-[(2~{s})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonylamino]-7-methyl-5-oxidanylidene-1,2,3,6,7,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxylic acid
OC(=O)c1cccc(c1)c2oc(c3ccccc3)c(n2)c4ccc(Cl)c(Cl)c4	8S9	3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]benzoic acid
Cc1onc(NCc2sccc2)c1	8SA	5-methyl-n-[(thiophen-2-yl)methyl]-1,2-oxazol-3-amine
CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CC[C@H]3C=C[C@@H]4CC[C@@H](N4C(=O)[C@H]23)C(=O)N5CC[C@@H]6C=C[C@H]7CC[C@H](N7C(=O)[C@@H]56)C(O)=O	8SB	(3~{s},7~{r},10~{r},13~{s})-4-[[(3~{r},7~{s},10~{s},13~{r})-4-[(2~{s})-2-acetamido-3-(2-chlorophenyl)propanoyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-en-13-yl]carbonyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
Nc1ncnc2n(cnc12)[C@@H]3CO[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]34)n6cnc7c(N)ncnc67	8SC	3'3'-c-(2'f,2'da-isonuca)mp
Oc1ccc2NC(=O)Cc2c1	8SD	5-hydroxy-1,3-dihydro-2h-indol-2-one
CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CC[C@@H]3C=C[C@H]4CC[C@H](N4C(=O)[C@@H]23)C(=O)N5CC[C@@H]6C=C[C@H]7CC[C@H](N7C(=O)[C@@H]56)C(O)=O	8SE	(3~{s},7~{r},10~{r},13~{s})-4-[[(3~{s},7~{r},10~{r},13~{s})-4-[(2~{s})-2-acetamido-3-(2-chlorophenyl)propanoyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-en-13-yl]carbonyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
CC(C)Sc1nnnn1c2ccccc2	8SF	1-phenyl-5-propan-2-ylsulfanyl-1,2,3,4-tetrazole
Cc1cc(NC(=O)c2occc2)on1	8SG	n-(3-methyl-1,2-oxazol-5-yl)furan-2-carboxamide
CCO[P](=O)(OCC)[C@@H](CS)CCCc1ccccc1	8SH	(2~{r})-2-diethoxyphosphoryl-5-phenyl-pentane-1-thiol
NC(=N)SCc1ccc(cc1)[N+]([O-])=O	8SJ	(4-nitrophenyl)methyl carbamimidothioate
Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35	8SK	benzo[a]pyren-3-ol
COc1ccc(CSc2nnc(CC(C)C)n2Cc3ccccc3)cc1	8SL	3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-4-(phenylmethyl)-1,2,4-triazole
Cn1cc(c2ccccn2)c(n1)n3cccc3	8SM	2-[1-methyl-3-(1h-pyrrol-1-yl)-1h-pyrazol-4-yl]pyridine
C[C@@H]1C[C@H](N2[C@H]1C=C[C@H]3CCN[C@@H]3C2=O)C(O)=O	8SN	(3~{s},7~{r},10~{r},11~{r},13~{s})-11-methyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
CC(C)[S](=O)(=O)NC[C@H](C)c1ccc(cc1)c2ccc(CCN[S](C)(=O)=O)cc2	8SO	n-[(2r)-2-[4-[4-[2-(methylsulfonylamino)ethyl]phenyl]phenyl]propyl]propane-2-sulfonamide
CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC	8SP	o-[(r)-{[(2r)-2,3-bis(octanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-l-serine
ONC(=O)CCc1cccc2ccccc12	8SQ	3-naphthalen-1-yl-~{n}-oxidanyl-propanamide
Cc1cc(nn1CC(=O)Nc2sc3CCCCc3c2C(N)=O)C(F)(F)F	8SR	2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Nc1n[nH]cc1c2ccc(Br)cc2	8SS	4-(4-bromophenyl)-1h-pyrazol-3-amine
Clc1ccc(NC(=O)c2ccccc2NCc3ccncc3)cc1	8ST	n-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide
CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC(O)=O	8SU	(~{z})-7-[(1~{r},5~{s})-2-oxidanylidene-5-[(~{e},3~{s})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid
CNc1cc2N(C)C(=O)N(C)c2cc1[N+]([O-])=O	8SV	1,3-dimethyl-5-(methylamino)-6-nitro-1,3-dihydro-2h-benzimidazol-2-one
Oc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)c2cccc(O)c2O)C(=O)NC[C@H](NC(=O)c3cccc(O)c3O)C(=O)NCC#C)c1O	8SW	~{n}-[2-[[(2~{s})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{s})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-3-(prop-2-ynylamino)propyl]amino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2,3-bis(oxidanyl)benzamide
COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CCC(=O)OC(C)(C)[C@H]4CC[C@]13C)C(=O)[C@](C)(O)C2=O	8SX	preaustinoid a1
CN1C(=O)CCc2cc(N)ccc12	8SY	6-amino-1-methyl-3,4-dihydroquinolin-2(1h)-one
NCCCC[C@H](N)C(=O)NO	8SZ	(2~{s})-2,6-bis(azanyl)-~{n}-oxidanyl-hexanamide
COC(=O)[C@@]12C(=C)[C@@](C)(C[C@@H]3[C@]1(C)CC[C@@H]4C(C)(C)OC(=O)C=C[C@@]34C)C(=O)[C@](C)(O)C2=O	8T0	preaustinoid a2
CN1C(=O)C=Cc2cc(N)ccc12	8T1	6-amino-1-methylquinolin-2(1h)-one
Oc1cccc(C(=O)NCCCCNC(=O)[C@H](CCCCNC(=O)c2cccc(O)c2O)NC(=O)c3cccc(O)c3O)c1O	8T2	~{n}-[(5~{s})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-[4-[[2,3-bis(oxidanyl)phenyl]carbonylamino]butylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide
C[C@]1(C[C@@H]2C[C@@H]2C(=N1)N)c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F	8T3	n-[3-[(1s,3s,6s)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carbox amide
Cn1ncc(c2ccccc2)c1n3cccc3	8T4	1-methyl-4-phenyl-5-(1h-pyrrol-1-yl)-1h-pyrazole
CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CCC[C@@H]6C=C[C@H]7CC[C@H](N7C(=O)[C@@H]56)C(O)=O	8T5	(1~{s},4~{s},7~{r},10~{r})-14-[(3~{s},6~{r},8~{a}~{s})-1'-[(2~{s})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-3,14-diazatricyclo[8.4.0.0^{3,7}]tetradec-8-ene-4-carboxylic acid
CC(C)(C)C[C@H](NC(=O)c1[nH]c2ccccc2c1)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O	8T6	n-[(2s)-1-({(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-1h-indole-2-carboxamide
Cn1nc(c(c1N)c2ccccc2)C(F)(F)F	8T7	1-methyl-4-phenyl-3-(trifluoromethyl)-1h-pyrazol-5-amine
FC(F)(F)Oc1ccc2c([nH]c3[C@H](CCCc23)NCc4ccc(Br)cc4)c1	8T8	(1~{s})-~{n}-[(4-bromophenyl)methyl]-7-(trifluoromethyloxy)-2,3,4,9-tetrahydro-1~{h}-carbazol-1-amine
COC(=O)[C@@]12C(=C)[C@@](C)(CC3=C(C)[C@@]4(CC[C@]13C)C=CC(=O)OC4(C)C)C(=O)[C@](C)(O)C2=O	8T9	preaustinoid a3
[nH]1ncc(c1n2cccc2)c3ccccn3	8TA	2-[5-(1h-pyrrol-1-yl)-1h-pyrazol-4-yl]pyridine
C[C@@H]1C[C@H](N2[C@H]1C=C[C@H]3CCN([C@@H]3C2=O)C(=O)[C@@H]4CC[C@H]5C=C[C@]6(CCCN6C(=O)[C@H](Cc7ccccc7Cl)NC(C)=O)C(=O)N45)C(O)=O	8TB	(3~{s},7~{r},10~{r},11~{r},13~{s})-4-[(3~{s},6~{r},8~{a}~{s})-1'-[(2~{s})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-11-methyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]13C)C(=O)[C@](C)(O)C2=O	8TC	berkeleyone a
CN1C(=O)N(C)c2cc(N)ccc12	8TD	5-amino-1,3-dimethyl-1,3-dihydro-2h-benzimidazol-2-one
Oc1c2Cc3cc(C[P](O)(O)=O)cc(Cc4cc(C[P](O)(O)=O)cc(Cc5cc(C[P](O)(O)=O)cc(Cc1cc(C[P](O)(O)=O)c2)c5O)c4O)c3O	8TE	p-methylphosphonatocalix[4]arene
CCN\1c2ccccc2C(C)(C)C\1=C\[C@@H]3C(=O)[C@@H](\C=C/4N(CC)c5ccccc5C/4(C)C)C3=O	8TF	2,4-bis[(e)-(1-ethyl-3,3-dimethyl-indol-2-ylidene)methyl]cyclobutane-1,3-dione
CN1C(=O)C=Cc2cc(c(Br)cc12)[N+]([O-])=O	8TG	7-bromo-1-methyl-6-nitroquinolin-2(1h)-one
CCCC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(cc2)c3ccnc(CN([Ir]Cl)[S](=O)(=O)c4ccccc4)c3	8TH	chloro[(phenylsulfonyl){[4-(4-sulfamoylphenyl)pyridin-2-yl-kappan]methyl}azanide-kappan][(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-propylcyclopentadienyl]iridium
CNC(=O)c1sc2ncccc2c1	8TJ	n-methylthieno[2,3-b]pyridine-2-carboxamide
C[C@H](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4ccccc4	8TK	4-azanyl-6-[[(1~{s})-1-(3-methyl-5-oxidanylidene-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile
CC[C@H]1ON([C@H]2CN(CCC(C)C)C(=O)[C@H](CCSC)N2C1=O)C(=O)OC(C)C	8TL	propan-2-yl (3r,6s,9as)-3-ethyl-8-(3-methylbutyl)-6-(2-methylsulfanylethyl)-4,7-bis(oxidanylidene)-9,9a-dihydro-6h-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
FC(F)(F)Sc1ccc(Nc2ncnc3ccccc23)cc1	8TM	n-[4-(trifluoromethylsulfanyl)phenyl]quinazolin-4-amine
C[C@H](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4cccc(CN(C)C)c4	8TN	4-azanyl-6-[[(1~{s})-1-[6-[3-[(dimethylamino)methyl]phenyl]-3-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C(=C(NC(=O)C(=C\C=C\[C@H](OC)[C@H](OC(N)=O)C(=C/[C@@H](C)[C@H]1O)/C)\C)C2=O)C	8TO	(4e,6e,8s,9r,10e,12r,13r,14s,16r)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16,21-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
CC(=O)NCCNc1ccccc1	8TP	n-[2-(phenylamino)ethyl]acetamide
O=C[C@@H]1CC[C@@H]2C=C[C@H]3CCN[C@@H]3C(=O)N12	8TQ	(3~{s},7~{r},10~{r},13~{s})-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carbaldehyde
OCl	8TR	hypochlorous acid
CC(=O)N1CCN(CC1)c2ccc(cn2)C#N	8TS	6-(4-acetylpiperazin-1-yl)pyridine-3-carbonitrile
CCC[C@@H](CC(C)(O)O)[C@@H](CO)C[C@H](O)CCCCC(O)=O	8TU	(6r,8s,9s)-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-propyl-dodecanoic acid
CC(=O)N1CCN(CC1)c2ccncc2	8TV	1-[4-(pyridin-4-yl)piperazin-1-yl]ethan-1-one
OC(=O)[C@@H]1C=[SH][C@H]2[C@@H]1C(O)(O)C2(Cl)Cl	8TW	(1~{s},4~{r},5~{s})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid
O=C1NC(=O)C2=C(N1)NC(=S)N2	8TX	8-thioxo-3,7,8,9-tetrahydro-1h-purine-2,6-dione
CC(=O)N1CCN(CC1)[S](C)(=O)=O	8TY	1-[4-(methylsulfonyl)piperazin-1-yl]ethan-1-one
CCCc1cc(F)ccc1[C@H](O)c2[nH]ccn2	8TZ	(~{s})-(4-fluoranyl-2-propyl-phenyl)-(1~{h}-imidazol-2-yl)methanol
CC(=O)Nc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2	8U0	n-[4-[(4-naphthalen-2-yloxyphenyl)sulfamoyl]phenyl]ethanamide
COc1ccc(CNC(C)=O)cc1	8U1	n-[(4-methoxyphenyl)methyl]acetamide
COc1cc(CNC(=O)Cc2cn(CCCC[C@@H]3C[C@H]4C[C@@H](C3)c5c(N)c6ccc(Cl)cc6nc5C4)nn2)ccc1O	8U2	2-{1-[4-(12-amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1h-1,2,3-triazol-4-yl}-n-[4-hydroxy-3-methoxybenzyl]acetamide
C[S](=O)(=O)Nc1ccc(F)c(F)c1	8U3	n-[3,4-bis(fluoranyl)phenyl]methanesulfonamide
CC(=O)NCc1cccc(Cl)c1	8U4	n-[(3-chlorophenyl)methyl]acetamide
COc1cc(CNC(=O)CCCCCCCCCNc2c3ccc(Cl)cc3nc4C[C@H]5C[C@H](C)C[C@H](C5)c24)ccc1O	8U5	e)-10-[(3-chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-n-(4-hydroxy-3-methoxybenzyl)-6-decenamide
CC(=O)Nc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)c(c2)C#N	8U6	n-[4-[(3-cyano-4-naphthalen-2-yloxy-phenyl)sulfamoyl]phenyl]ethanamide
CNC(=O)NC1CCN(CC1)Cc2ccccc2	8U7	n-(1-benzylpiperidin-4-yl)-n'-methylurea
CC1=CC(=O)Oc2cc(O[C@@H]3O[C@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc12	8U8	(2~{r},3~{s},4~{s},5~{r},6~{s})-6-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
OC(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(Cl)c(c3)C(F)(F)F)c(c2)C#N	8U9	4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid
CC(=O)NCc1ccccn1	8UA	n-[(pyridin-2-yl)methyl]acetamide
O=C1Nc2ccccc2N=C1C=Cc3sccc3	8UB	3-(2-thiophen-2-ylethenyl)-1~{h}-quinoxalin-2-one
Cc1[nH]nc2OC(=C(C#N)[C@]3(c4cc(cc(F)c4CC3(C)C)c5ccncc5)c12)N	8UC	(3~{s})-6'-azanyl-7-fluoranyl-2,2,3'-trimethyl-5-pyridin-4-yl-spiro[1~{h}-indene-3,4'-2~{h}-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CNC(=O)c1cccnc1N	8UD	2-amino-n-methylpyridine-3-carboxamide
COc1cc(CNC(=O)Cc2ccc(CNc3c4ccc(Cl)cc4nc5C[C@@H]6C[C@@H](C=C(C)C6)c35)cc2)ccc1O	8UE	 4-{[(3-chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]methyl}-n-(4-hydroxy-3-methoxybenzyl)benzamide
Cc1[nH]nc2OC(=C(C#N)[C@]3(c4cc(cc(F)c4CC3(C)C)N5CCC(CC5)CC(O)=O)c12)N	8UF	2-[1-[(3~{s})-6'-azanyl-5'-cyano-7-fluoranyl-2,2,3'-trimethyl-spiro[1~{h}-indene-3,4'-2~{h}-pyrano[2,3-c]pyrazole]-5-yl]piperidin-4-yl]ethanoic acid
CCOC(=O)[C@H]1CCc2n[nH]cc2C1	8UG	ethyl (5s)-4,5,6,7-tetrahydro-2h-indazole-5-carboxylate
COc1cc(CNC(=O)CCCCCNc2c3ccc(Cl)cc3nc4C[C@@H]5C[C@@H](CC(=C5)C)c24)ccc1O	8UH	6-[(3-chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-n-(4-hydroxy-3-methoxybenzyl)hexanamide
COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O	8UI	n-[(2s)-1-({(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1h-indole-2-carboxamide
C[S](=O)(=O)NC[C@H]1CN(C2CCCC2)C(=O)C1	8UJ	n-{[(3r)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl}methanesulfonamide
COc1cc(CNC(=O)CCCCCCNc2c3ccc(Cl)cc3nc4C[C@@H]5C[C@@H](CC(=C5)C)c24)ccc1O	8UK	 7-[(3-chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-n-(4-hydroxy-3-methoxybenzyl)heptanamide
CC(C)[C@]1(c2cc(F)cc(c2)N3CCC(CC3)C(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N	8UL	1-[3-[(4~{s})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{h}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidine-4-carboxylic acid
CC[C@@]1(C)CC(=CNC1=O)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F	8UM	5-[(5s)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-n-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide
C[C@@H](C1CCCCC1)n2c3ccc(cc3nc2c4cc5OCOc5cc4Br)C(=O)Nc6ccc(cc6)C#N	8UN	2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{n}-(4-cyanophenyl)-1-[(1~{s})-1-cyclohexylethyl]benzimidazole-5-carboxamide
CC(C)[C@]1(c2cc(F)cc(c2)N3CCC(CC3)CC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N	8UO	2-[1-[3-[(4~{s})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{h}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]ethanoic acid
COc1ccc2ccc(cc2c1OCCCBr)C(N)=N	8UP	8-(3-bromopropoxy)-7-methoxynaphthalene-2-carboximidamide
COc1cc(CNC(=O)CCCCCCCNc2c3ccc(Cl)cc3nc4C[C@H]5C[C@H](C)C[C@H](C5)c24)ccc1O	8UQ	8-[(3-chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-n-(4-hydroxy-3-methoxybenzyl)octanamide
CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)N3CCC(CC3)CC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N	8UR	2-[1-[3-[(4~{s})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{h}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]ethanoic acid
O[C@@H]1CCN(C1)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F	8US	n-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3r)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide
CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)N3CCC(CC3)CCC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N	8UU	3-[1-[3-[(4~{s})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{h}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
COc1cccc(CC(=O)Nc2scc(n2)c3ccnc(N)c3)c1	8UV	n-[4-(2-aminopyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
O[C@H](CNCC1CCCCC1)CNC(=O)CC(c2ccccc2)c3ccccc3	8UW	n-[(2r)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-3,3-diphenyl-propanamide
C[C@H](N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(O)=O)C(O)=O)C(O)=O	8UX	(2~{s})-4-[[(2~{r})-3-(1~{h}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{s})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
N#Cc1ccc(cc1)c2cccc3ncnn23	8UY	4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O	8UZ	tc007
NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O	8V0	(2~{s})-2-(3-azanylpropanoylamino)-3-(1~{h}-imidazol-4-yl)propanoic acid
Cn1cc(cn1)c2cn(C)c3ccc(Oc4ccc(NC(=O)[C@@H]5CCCN5)cc4)cc23	8V1	(2s)-n-[4-[1-methyl-3-(1-methylpyrazol-4-yl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
COC(=O)[C@H]1CC[C@@H]2C=C[C@H]3CCN([C@@H]3C(=O)N12)C(=O)[C@@H]4CC[C@H]5C=C[C@]6(CCCN6C(=O)[C@H](Cc7ccccc7Cl)NC(C)=O)C(=O)N45	8V2	methyl (3~{s},7~{r},10~{r},13~{r})-4-[(3~{s},6~{r},8~{a}~{s})-1'-[(2~{s})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylid ene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3, 7}]tridec-8-ene-13-carboxylate
Cn1cncc1C[C@H](NC(=O)CCN)C(O)=O	8V3	(2~{s})-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid
CCn1cc(NC(=O)c2cocc2)cn1	8V4	n-(1-ethyl-1h-pyrazol-4-yl)furan-3-carboxamide
N[S](=O)(=O)c1sc(cc1)c2oc(nc2)C(=O)N3CCOCC3	8V5	5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide
Cc1ccc(cc1)C#CCO[C@H]2CC(C)(C)[C@@](O)(\C=C\C(C)=C/C(O)=O)C(=C2)C	8V6	(2z,4e)-3-methyl-5-[(1s,4s)-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]-1-oxidanyl-cyclohex-2-en-1-yl]penta-2,4-dienoic acid
CC(C)n1cnnc1c2scc(n2)C(=O)Nc3ccccn3	8V7	2-[4-(propan-2-yl)-4h-1,2,4-triazol-3-yl]-n-(pyridin-2-yl)-1,3-thiazole-4-carboxamide
Cc1oc(cn1)c2ccc(cc2)[S](N)(=O)=O	8V8	4-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
CSC[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45	8V9	(4r)-3-[(2s,3s)-3-[[(2r)-2-[2-(4-hydroxyphenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-n-[(1s,2r)-2-oxidanyl-2,3-dihydro-1h-inden-1-yl]-1,3-thiazolidine-4-carboxamide
OC(=O)C(Cc1cccc(NC(=O)c2sc(cc2)C(=O)c3cccc(I)c3)c1)C(O)=O	8VB	2-[[3-[[5-(3-iodanylphenyl)carbonylthiophen-2-yl]carbonylamino]phenyl]methyl]propanedioic acid
CN(C)CCN(C)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45)c(C)c1	8VC	(4r)-3-[(2s,3s)-3-[2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-n-[(1s,2r)-2-oxidanyl-2,3-dihydro-1h-inden-1-yl]-1,3-thiazolidine-4-carboxamide
FC(F)(F)c1cc(NC2CCNCC2)ncn1	8VD	n-(piperidin-4-yl)-6-(trifluoromethyl)pyrimidin-4-amine
CN1N=C([C@H]2[C@@H]1CN[C@@H]2C(O)=O)C(O)=O	8VE	(3~{a}~{r},4~{s},6~{a}~{r})-1-methyl-4,5,6,6~{a}-tetrahydro-3~{a}~{h}-pyrrolo[3,4-c]pyrazole-3,4-dicarboxylic acid
CCN(CCN)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45)c(C)c1	8VF	(4r)-3-[(2s,3s)-3-[2-[4-[2-azanylethyl(ethyl)amino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-n-[(1s,2r)-2-oxidanyl-2,3-dihydro-1h-inden-1-yl]-1,3-thiazolidine-4-carboxamide
OC(=O)CCCC(=S)NCCCC[C@H](NC(=O)c1ccc(cc1)C2(N=N2)C(F)(F)F)C(=O)N[C@H](C(=O)NCC#C)c3ccc(O)cc3	8VG	5-[[(5~{s})-6-[[(1~{s})-1-(4-hydroxyphenyl)-2-oxidanylidene-2-(prop-2-ynylamino)ethyl]amino]-6-oxidanylidene-5-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]carbonylamino]hexyl]amino]-5-sulfanylidene-pentanoic acid
Cc1cccc(C)c1	8VH	1,3-dimethylbenzene
CCN(C(=O)c1ccccc1OC)c2cc3N(C)C(=O)N(C)c3cc2N4CCNC[C@H]4C	8VI	n-[1,3-dimethyl-6-[(2r)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-n-ethyl-2-methoxy-benzamide
CN(C)Cc1ccc(OCc2ccc3ccc(N)nc3c2)cc1	8VJ	7-[[4-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine
CCOC(=O)[C@@H]1C[C@@H](CC)[C@@H]2C=C[C@H]3CCN([C@@H]3C(=O)N12)C(=O)[C@@H]4CC[C@H]5C=C[C@]6(CCCN6C(=O)[C@H](Cc7ccccc7Cl)NC(C)=O)C(=O)N45	8VK	ethyl (3~{s},7~{r},10~{r},11~{r},13~{s})-4-[(3~{s},6~{r},8~{a}~{s})-1'-[(2~{s})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-11-ethyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylate
C[C@@H](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(Br)c3ccccc23	8VL	4-[2-[[(2r)-2-(4-bromanylnaphthalen-1-yl)propanoyl]amino]-4-cyano-phenyl]butanoic acid
CCC(CC)(c1sc(c(C)c1)C(=O)Nc2[nH]nnn2)c3ccc(OC[C@@H](O)C(C)(C)C)c(C)c3	8VM	5-(3-{4-[(2s)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-3-methyl-n-(1h-tetrazol-5-yl)thiophene-2-carboxamide
OC(=O)[C@H]1NC[C@@H]2ON=C([C@H]12)C(O)=O	8VN	(3~{a}~{s},4~{s},6~{a}~{r})-4,5,6,6~{a}-tetrahydro-3~{a}~{h}-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid
CSC[C@H](NC(=O)Cc1ccc(N)cc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45	8VO	(4r)-3-[(2s,3s)-3-[[(2r)-2-[2-(4-aminophenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-n-[(1s,2r)-2-oxidanyl-2,3-dihydro-1h-inden-1-yl]-1,3-thiazolidine-4-carboxamide
CCc1cnc(nc1)N2CCC(CC2)c3scc(COc4ccc(cc4)n5cnnn5)n3	8VP	2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(1,2,3,4-tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
C[C@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O	8VR	(2r,4ar,6r,7r,8r,8ar)-2-methyl-6,7,8-tris(oxidanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
CNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)[C@H](Cc2ccc(cc2)C(N)=O)NC(=O)[C@H](C3CCCCC3)c4ccccc4	8VS	4-carbamoyl-n-[(2r)-2-cyclohexyl-2-phenylacetyl]-l-phenylalanyl-3-bromo-n-methyl-l-phenylalaninamide
COc1cccc(CO[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(=O)c4cccc(OC)c4)[C@H](NC(C)=O)O[C@@H]3CO)[C@@H]2O)c1	8VT	~{n}-[(2~{r},3~{r},4~{r},5~{s},6~{r})-2-acetamido-6-(hydroxymethyl)-5-[(2~{s},3~{r},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-4-[(3-methoxyphenyl)methoxy]-3,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-3-yl]-3-methoxy-benzamide
CC(C)(C)OC[C@H]1N(CCNC1=O)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F	8VU	(r)-4-((r)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazine-2-one
C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)[S@](=O)C[C@H](N)C(O)=O)C(O)=O	8VV	(1s)-2-{2-[(r)-(2r)-2-amino-2-carboxyethanesulfinyl]-1h-imidazol-4-yl}-1-carboxy-n,n,n-trimethylethan-1-aminium
COc1cccc(c1)C(=O)N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](CO)O[C@H]2NC(C)=O	8VW	~{n}-[(2~{r},3~{r},4~{r},5~{s},6~{r})-2-acetamido-6-(hydroxymethyl)-5-[(2~{s},3~{r},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-3-yl]-3-methoxy-benzamide
COc1ccc(Cl)cc1C[C@@H]2CN\C(CN(CC(=O)Nc3cccc(c3)[S](C)(=O)=O)C2=O)=N/N(C)C	8VX	(r)-2-(6-(5-chloro-2-methoxybenzyl)-3-(2,2-dimethylhydrazono)-7-oxo-1,4-diazepan-1-yl)-n-(3-(methylsulfonyl)phenyl)acetamide
BrCc1cccc(CBr)c1	8VY	1,3-bis(bromomethyl)benzene
CCCOC(=O)N1CCN([C@@H](C)C1)C(=O)c2ccc3cc4CC[C@@H](CN)Cc4nc3c2	8W0	propyl (3~{s})-4-[[(6~{r})-6-(aminomethyl)-5,6,7,8-tetrahydroacridin-3-yl]carbonyl]-3-methyl-piperazine-1-carboxylate
CC1=Cn2cc(cc2C(=O)N1)C(F)(F)F	8W1	(5s)-3-methyl-7-(trifluoromethyl)pyrrolo[1,2-a]pyrazin-1(2h)-one
Clc1cc(Cl)c2cc(CNCCCNC3=Nc4ccccc4C(=O)N3)[nH]c2c1	8W2	2-[3-[[4,6-bis(chloranyl)-1~{h}-indol-2-yl]methylamino]propylamino]-3~{h}-quinazolin-4-one
CC[C@@H](NC(=O)N1CC(/NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)=N/Oc3ccccc3)c4ccc(C(O)=O)c(N)c4	8W3	2-amino-4-((r)-1-((r,z)-6-(5-chloro-2-methoxybenzyl)-7-oxo-3-(phenoxyimino)-1,4-diazepane-1-carboxamido)propyl)benzoic acid
CCc1cn2CC(C)(C)[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)[C@@H]5NCCN(Cc6ccccc6)C5=O	8W4	n-{(1s,2s)-1-[(2s)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO	8W5	(1~{s},2~{s},4~{r},6~{r},8~{s},9~{s},11~{s},12~{s},13~{r})-9,13-dimethyl-11-oxidanyl-8-(2-oxidanylethanoyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one
CCO\N=C/1CN(C(=O)N[C@H](CC)c2ccc(cc2)C(O)=O)C(=O)[C@@H](CN/1)Cc3cc(Cl)ccc3OC	8W6	4-((r)-1-((r,z)-6-(5-chloro-2-methoxybenzyl)-3-(ethoxyimino)-7-oxo-1,4-diazepane-1-carboxamido)propyl)benzoic acid
O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1	8W7	(3s)-3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1-oxo-1,3-dihydro-2h-isoindol-2-yl]piperidine-2,6-dione
COc1cccc(c1)[C@@H](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[C@H](C)NC(=O)C(F)(F)F	8W8	2,2,2-tris(fluoranyl)-~{n}-[(1~{r},2~{s})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]ethanamide
CN1C(=O)N(C)c2cc(CN)ccc12	8W9	5-(aminomethyl)-1,3-dimethyl-benzimidazol-2-one
CN(CCN[C@@H]1CCNc2c(Cl)cc(Cl)cc12)c3[nH]c4ccc(Cl)nc4n3	8WA	n~1~-(5-chloro-1h-imidazo[4,5-b]pyridin-2-yl)-n~2~-[(4r)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-n~1~-methylethane-1,2-diamine
COC1=CC=C(C=CC1=O)c2ccc(OC)c(OC)c2OC	8WB	2-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
Cc1ccc(cc1)c2ncc(OCC3CCNCC3)cc2c4ccc(cc4)C#N	8WC	4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)pyridin-3-yl]benzenecarbonitrile
N[C@H]1CC[C@@H](CC1)[S](=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c4cc(on4)C5CC5	8WD	n-{(3-endo)-8-[(trans-4-aminocyclohexyl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide
C\C=C\C=C/C(=O)N[C@@H](O)[C@@H]1CC(=C/[C@@H]2C[C@H](C)C[C@H](CCCC(=O)C[C@H](C)CCCC(=O)O1)O2)/C	8WE	(2~{z},4~{e})-~{n}-[(~{s})-oxidanyl-[(1~{s},2~{e},5~{s},11~{r},17~{s},19~{r})-3,11,19-trimethyl-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicos-2-en-5-yl]methyl]hexa-2,4-dienamide
CCCCCCCCCCCCc1cc(O)c2ccccc2[n+]1[O-]	8WF	2-dodecyl-1-oxidanidyl-quinolin-1-ium-4-ol
Clc1ccc(Cn2cc(CN3CC(C3)NC(=O)c4cn(nn4)C5CC5)cn2)cc1	8WG	n-[1-({1-[(4-chlorophenyl)methyl]-1h-pyrazol-4-yl}methyl)azetidin-3-yl]-1-cyclopropyl-1h-1,2,3-triazole-4-carboxamide
OC(=O)c1cccc(Cn2cc(nn2)c3cccc4C(=O)CC(=Nc34)N5CCOCC5)c1	8WH	3-[[4-(2-morpholin-4-yl-4-oxidanylidene-3~{h}-quinolin-8-yl)-1,2,3-triazol-1-yl]methyl]benzoic acid
O=C(Nc1sccn1)[C@H](CC2CCCCC2)N3C=CC(=CC3=O)[S](=O)(=O)C4CCCC4	8WJ	(2s)-3-cyclohexyl-2-[4-(cyclopentylsulfonyl)-2-oxopyridin-1(2h)-yl]-n-(1,3-thiazol-2-yl)propanamide
OC1(CCN(CC1)C(=O)C[C@@H](C(F)F)n2ccc(F)n2)CN3C=Nc4n(ncc4C3=O)c5ccc(F)cc5	8WK	5-[[1-[(3~{s})-4,4-bis(fluoranyl)-3-(3-fluoranylpyrazol-1-yl)butanoyl]-4-oxidanyl-piperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-one
CC(C)c1noc(n1)C2CCN(CC2)c3ncnc(Nc4ccc(cc4F)[S](C)(=O)=O)c3[N+]([O-])=O	8WL	n-(2-fluoranyl-4-methylsulfonyl-phenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine
Fc1sc(NC(=O)[C@H](CC2CCOCC2)n3ncc4c3cccc4[S](=O)(=O)C5CC5)nc1	8WM	(2s)-2-[4-(cyclopropylsulfonyl)-1h-indazol-1-yl]-n-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CC[S](=O)(=O)Nc1ccccc1c2ccc(cc2)C(=O)N3CCC(O)(CC3)CN4C=Nc5n(C)ncc5C4=O	8WN	~{n}-[2-[4-[4-[(1-methyl-4-oxidanylidene-pyrazolo[3,4-d]pyrimidin-5-yl)methyl]-4-oxidanyl-piperidin-1-yl]carbonylphenyl]phenyl]ethanesulfonamide
COC1=CC=C(CN1C)C(N)=O	8WO	6-methoxy-1-methyl-2h-pyridine-3-carboxamide
NC(=O)CC1=Cn2nc(cc2C(=O)N1)C(F)(F)F	8WP	2-[(8s)-4-oxo-2-(trifluoromethyl)-4,5-dihydropyrazolo[1,5-a]pyrazin-6-yl]acetamide
O[C@H]1CN[C@@H]([C@H]1C(=O)C(O)=O)C(O)=O	8WQ	(2~{s},3~{r},4~{r})-3-(carboxycarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylic acid
CC(C)(C)c1nc[nH]c1\C=C2/NC(=O)C(/NC2=O)=C/c3cccc(c3)C(=O)c4ccccc4	8WR	(3z,6z)-3-[(4-tert-butyl-1h-imidazol-5-yl)methylidene]-6-[[3-(phenylcarbonyl)phenyl]methylidene]piperazine-2,5-dione
CNC(=O)[C@H](CCCCNC(C)=O)NC(C)=O	8WS	(2s)-2,6-diacetamido-n-methyl-hexanamide
CSc1[nH]c2c(N)ncnc2n1	8WT	8-methylsulfanyl-7~{h}-purin-6-amine
COc1ccc(/C=C/C(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1O	8WU	(e)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-en-1-one
CC(C)C1=CC=C(C)C=C1.Cl[Os]Cl	8WV	dichloro[(1,2,3,4,5,6-eta)-3-methyl-6-(propan-2-yl)benzene-1,2,4,5-tetrayl]osmium
Nc1nc(SCCc2ccccc2)c3[nH]cnc3n1	8WW	6-(2-phenylethylsulfanyl)-7~{h}-purin-2-amine
Cc1nc2n(cccc2OCc3ccccc3)c1CC#N	8WX	2-(2-methyl-8-phenylmethoxy-imidazo[1,2-a]pyridin-3-yl)ethanenitrile
CC(O)(O)CC[C@H](N)C(O)=O	8WY	5,5-dihydroxy-l-norleucine
Cc1cc2nc(N)oc2c(c1)c3occc3	8WZ	7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine
COc1ccc(\C=C\C(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1	8X0	(e)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)[C@@H]4CCN4)[C@@H](O)[C@H]3O	8X1	5'-o-{[(2s)-azetidine-2-carbonyl]sulfamoyl}adenosine
CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4[nH]c5CCNC(=O)c5c4)cc2	8X2	2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
OCC[S](O)(=O)=O	8X3	2-hydroxyethylsulfonic acid
O=C1N(CCc2[nH]c(cc12)c3ccnc(NC4CCOCC4)n3)Cc5ccccc5	8X5	2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-5-(phenylmethyl)-6,7-dihydro-1~{h}-pyrrolo[3,2-c]pyridin-4-one
NC(=O)N1CCN(CC1)c2scc(n2)c3ccccc3	8X6	4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2	8X7	1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3h-pyrazolo[3,4-d]pyrimidin-3-one
CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)C(=O)NCc2ccccc2	8X8	~{tert}-butyl ~{n}-[(2~{s},3~{r})-3-oxidanyl-4-oxidanylidene-1-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]carbamate
CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(O)=O	8X9	2-[(1r,5s,6s)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H](O)[C@H]3O	8XA	9-(5-o-phosphono-beta-d-xylofuranosyl)-9h-purin-6-amine
COCCN1[C@H](C)Cc2[nH]c(cc2C1=O)c3nc(Nc4ccnn4C)ncc3C	8XB	(6~{r})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{h}-pyrrolo[3,2-c]pyridin-4-one
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@H](O)[C@H]2O	8XC	4-amino-1-(5-o-phosphono-beta-d-xylofuranosyl)pyrimidin-2(1h)-one
COCCN1CCc2[nH]c(cc2C1=O)c3ccnc(Nc4ccnn4C)n3	8XE	5-(2-methoxyethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{h}-pyrrolo[3,2-c]pyridin-4-one
Nc1cc(ncn1)C(F)(F)F	8XF	6-(trifluoromethyl)pyrimidin-4-amine
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H](O)[C@H]3O	8XG	2-amino-9-(5-o-phosphono-beta-d-xylofuranosyl)-1,9-dihydro-6h-purin-6-one
COCCN1CCc2[nH]c(cc2C1=O)c3ccnc(NC4CCOCC4)n3	8XH	5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1~{h}-pyrrolo[3,2-c]pyridin-4-one
N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)Cl)c3ccccc3	8XI	cefaclor
CNC(=O)c1c(oc2ccc(c(F)c12)c3cc(ccc3C)C(=O)NC4(CC4)c5ncccn5)c6ccc(F)cc6	8XJ	4-fluoro-2-(4-fluorophenyl)-n-methyl-5-(2-methyl-5-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide
COCCN1CCc2n(C)c(cc2C1=O)c3ccnc(Nc4ccnn4C)n3	8XK	5-(2-methoxyethyl)-1-methyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
[C-]#[N+]\C=C/c1c[nH]c2ccccc12	8XL	3-[(z)-2-isocyanoethenyl]-1h-indole
CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(=O)NC(C)(C)C(=O)Nc4scnn4)c5ccc(F)cc5	8XM	2-(4-fluorophenyl)-n-methyl-5-[3-({2-methyl-1-oxo-1-[(1,3,4-thiadiazol-2-yl)amino]propan-2-yl}carbamoyl)phenyl]-1-benzofuran-3-carboxamide
COCCN1[C@@H](C)Cc2[nH]c(cc2C1=O)c3nc(Nc4ccnn4C)ncc3C	8XN	(6~{s})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{h}-pyrrolo[3,2-c]pyridin-4-one
OC(=O)CN=CC(=O)/C=C/CCCCCCCCCCCCN=[N+]=[N-]	8XO	2-[e-(e-16-azido-2-oxidanylidene-hexadec-3-enylidene)amino]ethanoic acid
CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(=O)NC(C)(C)C)c4ccc(F)cc4	8XP	5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-n-methyl-1-benzofuran-3-carboxamide
OC(=O)c1ccc(O)c2ncccc12	8XQ	8-hydroxyquinoline-5-carboxylic acid
C[C@H]1N(C2CCCC2)c3cc(ccc3N(C)C1=O)C(=O)Nc4ccc(C)cc4C	8XR	(3~{r})-4-cyclopentyl-~{n}-(2,4-dimethylphenyl)-1,3-dimethyl-2-oxidanylidene-3~{h}-quinoxaline-6-carboxamide
CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(O)=O)c4ccc(F)cc4	8XS	3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CCNC(=O)c1[nH]c2nccc(N3CCOC[C@@H]3C)c2c1	8XT	~{n}-ethyl-4-[(3~{s})-3-methylmorpholin-4-yl]-1~{h}-pyrrolo[2,3-b]pyridine-2-carboxamide
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O	8XU	1-(5-o-phosphono-beta-d-xylofuranosyl)pyrimidine-2,4(1h,3h)-dione
NC(=O)COc1ccc2NC(=N[S](=O)(=O)c2c1)C3=C(O)c4cc(F)ccc4N(CCC5CC5)C3=O	8XV	2-({3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxo-1,4-dihydro-1lambda~6~,2,4-benzothiadiazin-7-yl}oxy)acetamide
CC(=O)SC[C@@H](CCCCc1ccccc1)[P](O)(O)=O	8XW	[(2~{r})-1-ethanoylsulfanyl-6-phenyl-hexan-2-yl]phosphonic acid
C[C@H]1N(C2CC2)c3cc(ccc3N(C)C1=O)C(=O)N(C)c4ccc(C)cc4	8XX	(3~{r})-4-cyclopropyl-~{n},1,3-trimethyl-~{n}-(4-methylphenyl)-2-oxidanylidene-3~{h}-quinoxaline-6-carboxamide
Brc1ccc2cc(sc2c1)C(=O)Nc3cccc4[nH]ccc34	8XY	6-bromo-n-(1h-indol-4-yl)-1-benzothiophene-2-carboxamide
CC(=O)SC[C@@H](CCCc1ccccc1)[P](O)(O)=O	8XZ	[(2~{r})-1-ethanoylsulfanyl-5-phenyl-pentan-2-yl]phosphonic acid
OC(=O)CN=CC(=O)/C=C/CCCCCCCCCCCCn1nnc2c3ccccc3N(Cc4ccccc4c12)C(=O)CCCCCNC(=O)C(F)(F)F	8Y0	(e)-n-[(3e)-2-oxo-16-(8-{6-[(trifluoroacetyl)amino]hexanoyl}-8,9-dihydro-1h-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl)hexadec-3-en-1-ylidene]glycine
NC[C@H](N1CCc2c(scc2c3cccnc3)C1=O)c4ccccc4	8Y1	6-[(1r)-2-amino-1-phenylethyl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4h)-one
CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4ccccc4)cc1	8Y2	2-(4-ethylsulfonylphenyl)-~{n}-[4-(2-phenylmethoxypyridin-3-yl)thiophen-2-yl]ethanamide
Cn1c(SCC(=O)Nc2ccccc2)nc3C(=O)NC(=Nc13)N	8Y4	2-[(2-amino-9-methyl-6-oxo-6,9-dihydro-1h-purin-8-yl)sulfanyl]-n-phenylacetamide
CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4cccc(c4)C#N)cc1	8Y5	~{n}-[4-[2-[(3-cyanophenyl)methoxy]pyridin-3-yl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
OC(=O)c1n(Cc2cc3C(=O)NC=Nc3cc2F)c4cc(F)c5ccoc5c4c1C6=CC=CNC6=O	8Y6	4-fluoranyl-6-[(7-fluoranyl-4-oxidanylidene-3h-quinazolin-6-yl)methyl]-8-(2-oxidanylidene-1h-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
Cn1c(SCC(O)=O)nc2C(=O)NC(=Nc12)N	8Y7	[(2-amino-9-methyl-6-oxo-6,9-dihydro-1h-purin-8-yl)sulfanyl]acetic acid
CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cc(ccc3OC)C#N)cc1	8Y8	~{n}-[4-(5-cyano-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
NC(=N)N[C@H]1N([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	8Y9	[(2~{r},3~{s},5~{r})-5-[(5~{s})-5-carbamimidamido-2,4-bis(oxidanylidene)imidazolidin-1-yl]-3-oxidanyl-oxolan-2-yl]methy l dihydrogen phosphate
Cc1ccc2[nH]ncc2c1c3c(Cl)cc4c(ncnc4c3F)N5CCN(CC5)C(=O)CCN	8YA	3-amino-1-{4-[6-chloro-8-fluoro-7-(5-methyl-1h-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3Cl)c(n2)c4cccc(Cl)c4)cc1	8YB	~{n}-[4-(3-chlorophenyl)-5-(2-chlorophenyl)carbonyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
OCC1(CCCC1)NCC(=O)N2[C@H](CC[C@H]2C#N)C#N	8YC	(2s,5r)-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethanoyl]pyrrolidine-2,5-dicarbonitrile
CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4c(C)ccc5[nH]ncc45	8YD	1-{4-[6-chloro-8-fluoro-7-(5-methyl-1h-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
CCCc1onc(c1)C(=O)n2cc3cnn(CCO)c3c2	8YE	[1-(2-hydroxyethyl)pyrrolo[3,4-c]pyrazol-5-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
C[C@@H](O)[C@H]([C@H]1CC(=C(N1)C(O)=O)SCCNC=N)C(O)=O	8YF	(2r)-2-[(2s,3r)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1h-pyrrole-5-carboxylic acid
CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]23C	8YG	ginsenoside rh2
CCCCNC(=O)N1CCC(C)CC1	8YH	~{n}-butyl-4-methyl-piperidine-1-carboxamide
OC(=O)[C@H](Cc1[nH]cnc1)n2cccc2	8YI	(2s)-3-(1h-imidazol-5-yl)-2-(1h-pyrrol-1-yl)propanoic acid
OC(=O)c1ccccc1SCC(=O)c2ccc(Cl)cc2	8YJ	2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}benzoic acid
C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O)C(O)=O	8YL	(2s,3r)-2-[(2s,3r)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfan yl-3-methyl-2,3-dihydro-1h-pyrrole-5-carboxylic acid
CC(=O)c1ccccc1Sc2ccccc2C(O)=O	8YM	2-[(2-acetylphenyl)sulfanyl]benzoic acid
NC1=NC=C([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N1	8YN	pseudoisocytidine
COc1cccc2cc(oc12)C(O)=O	8YO	7-methoxy-1-benzofuran-2-carboxylic acid
CCCCCCCCCC=O	8YP	decanal
Cc1c(COc2cc(OCc3cccc(CN)c3)c(C[C@H]4N[C@H](O)C[C@H]4C(O)=O)cc2Cl)cccc1c5ccc6OC=COc6c5	8YQ	(2~{r},3~{r},5~{r})-2-[[2-[[3-(aminomethyl)phenyl]methoxy]-4-[[3-(1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-chloranyl-phenyl]methyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid
N[C@@H]([C@H]1CCOC1)C(O)=O	8YR	(2s)-2-azanyl-2-[(3r)-oxolan-3-yl]ethanoic acid
C[C@@H]1C[C@H]1c2oc(CCC(=O)N3CCC(CC3)C(N)=O)cc2	8YT	1-[3-[5-[(1~{r},2~{r})-2-methylcyclopropyl]furan-2-yl]propanoyl]piperidine-4-carboxamide
Cc1cccc(C)c1CN	8YU	(2,6-dimethylphenyl)methanamine
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C(O)=O	8YV	2-keto-d-gluconic acid
O[C@@H](CNC(=O)c1ccc2OCOc2c1)c3ccc(cc3)[N+]([O-])=O	8YW	~{n}-[(2~{r})-2-(4-nitrophenyl)-2-oxidanyl-ethyl]-1,3-benzodioxole-5-carboxamide
Nc1cc(Br)cc(Br)c1O	8YX	2-azanyl-4,6-bis(bromanyl)phenol
Cc1cc(CN[C@H](CO)C(O)=O)c(OCc2cccc(c2)C#N)cc1OCc3cccc(c3C)c4ccc5OCCOc5c4	8YZ	(2~{r})-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-methyl-phenyl]methylamino]-3-oxidanyl-propanoic acid
COc1cccc2cc(oc12)C(=O)N[C@@H]([C@H]3CCOC3)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C(=O)N5CSC(C)(C)[C@H]5C(=O)NCc6c(C)cccc6C	8Z0	(4r)-n-[(2,6-dimethylphenyl)methyl]-3-[(2s,3s)-3-[[(2s)-2-[(7-methoxy-1-benzofuran-2-yl)carbonylamino]-2-[(3r)-oxolan-3-yl]ethanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)N3CCCC3)C(=C(N)Oc4[nH]nc(C)c14)C#N	8Z1	(4r)-6-amino-3-methyl-4-(propan-2-yl)-4-[3-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	8Z2	~{s}-[2-[3-[[(2~{r})-4-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (~{e})-dodec-2-enethioate
Cc1ccc(c(O)c1)c2c(C)c3c(N(Cc4cccc(F)c34)[S](C)(=O)=O)c(C)c2[C@H](OC(C)(C)C)C(O)=O	8Z3	(2s)-2-[10-fluoranyl-1,4-dimethyl-2-(4-methyl-2-oxidanyl-phenyl)-5-methylsulfonyl-6h-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
COc1ccc(cc1c2ccc(cc2)C(=O)N3CC[C@@H](O)C3)C4=NN(C(C)C)C(=O)[C@@H]5CC=CC[C@H]45	8Z4	(4as,8ar)-4-(3-{4-[(3r)-3-hydroxypyrrolidine-1-
BrCc1cccc(I)c1	8Z5	alpha-bromo-3-iodotoluene
[CH2]=[C]1C(=O)C[CH](CC1=O)c2sccc2	8Z6	2-methylidene-5-thiophen-2-yl-cyclohexane-1,3-dione
FC(F)(F)c1cccc(NC(=O)NC2CCN(CC2)Cc3ccccc3)c1	8Z7	n-(1-benzylpiperidin-4-yl)-n'-[3-(trifluoromethyl)phenyl]urea
CO[C@H]1C[C@H]2CC[C@@H](C1)N2c3n4ncnc4nc(Cl)c3c5c(F)cc(F)cc5F	8Z8	5-chloranyl-7-[(1~{r},5~{s})-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-6-[2,4,6-tris(fluoranyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CCCCCCCCC\C=C/CCCCC(O)=O	8Z9	sapienic acid
CCCCN1CCC(CC1)N(Cc2ccccc2)C(=O)Nc3ccc(Cl)c(Cl)c3	8ZA	n-benzyl-n-(1-butylpiperidin-4-yl)-n'-(3,4-dichlorophenyl)urea
CCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	8ZB	(2~{r},3~{r},4~{s},5~{r})-2-(6-aminopurin-9-yl)-5-propyl-oxolane-3,4-diol
NC(=O)c1c(N)c(n2ccccc12)C(=O)c3ccc(F)cc3	8ZC	2-azanyl-3-(4-fluorophenyl)carbonyl-indolizine-1-carboxamide
CCC[C@@H](C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F	8ZD	n-{2-[({1-[(2r)-pentan-2-yl]piperidin-4-yl}{[3-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]phenyl}propanamide
OCc1ccc2OCCOc2c1	8ZE	2,3-dihydro-1,4-benzodioxin-6-ylmethanol
CCN1C(=O)N(Cc2cnc3[nH]c(CN4CCOCC4)cc3c12)c5c(F)c(OC)cc(OC)c5F	8ZF	11-[2,6-bis(fluoranyl)-3,5-dimethoxy-phenyl]-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-12-one
CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4ccccc4F	8ZG	1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)NC4CCNCC4)nc2	8ZH	~{n}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxamide
CC(C)(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C2(C)C)C(C)(C)C	8ZI	(1r,2s,5s)-n-{(2s,3r)-4-amino-3-hydroxy-4-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[n-(3,3-dimethylbutanoyl)-3-methyl-l-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CNC(=O)c1ccn2c(O)cc(nc12)c3ccccc3	8ZJ	4-hydroxy-n-methyl-2-phenylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CCc1cc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(c1)C(=O)NC4CCNCC4	8ZK	~{n}-(2-chloranyl-6-methyl-phenyl)-2-[[3-ethyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxamide
CNC(=O)CCC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@@H](NC2=O)C(=O)N(C)C	8ZL	(5s,8r)-n,n-dimethyl-8-[[(2s)-1-[4-(methylamino)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
Oc1cc(nc2nnnn12)c3ccccc3	8ZM	5-phenyltetrazolo[1,5-a]pyrimidin-7-ol
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)C(F)(F)F)C(=O)NC4CCNCC4)nc2	8ZN	~{n}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-ylcarbamoyl)-5-(trifluoromethyl)phenyl]amino]-1,3-thiazole-5-carboxamide
C=CCOC(=O)[C@@H]1C[S](=O)(=O)c2ccccc12	8ZO	prop-2-enyl (3r)-1,1-bis(oxidanylidene)-2,3-dihydro-1-benzothiophene-3-carboxylate
OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c2ccn3c(O)cc(nc23)c4ccccc4	8ZP	(1r,2s)-2-[(4-hydroxy-2-phenylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]cyclohexane-1-carboxylic acid
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)c4ccccc4N)C(=O)NC5CCNCC5)nc2	8ZQ	2-[[3-(2-aminophenyl)-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{n}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
[Cu].CN(C)C(=S)NN=Cc1cccc(C)n1	8ZR	~{n},~{n},12-trimethyl-3$l^{3}-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,6,9,11-pentaen-4-amine
C[C@@H](CO)NC(=O)c1ccn2c(O)cc(nc12)c3ccccc3	8ZS	4-hydroxy-n-[(2s)-1-hydroxypropan-2-yl]-2-phenylpyrrolo[1,2-a]pyrimidine-8-carboxamide
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)nc2	8ZT	~{n}-(2-chloranyl-6-methyl-phenyl)-2-[(3,5-dimorpholin-4-ylphenyl)amino]-1,3-thiazole-5-carboxamide
CCCc1ccc(cc1)C(O)=O	8ZU	4-propylbenzoic acid
COCCOc1cc(OCCOC)cc(c1)C(=O)NCCOC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3	8ZV	2-{[3,5-bis(2-methoxyethoxy)benzene-1-carbonyl]amino}ethyl (2s)-1-(benzylsulfonyl)piperidine-2-carboxylate
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)[S](C)(=O)=O)N4CCOCC4)nc2	8ZW	~{n}-(2-chloranyl-6-methyl-phenyl)-2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]-1,3-thiazole-5-carboxamide
COc1ccc(cc1)C(N)=O	8ZX	4-methoxybenzamide
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@@H]4CCNC[C@H]4F)nc2	8ZZ	~{n}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{r},4~{r})-3-fluoranylpiperidin-4-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide
COc1cc2nccc(Oc3ccc4c(cccc4C(=O)Nc5ccc(Cl)cc5)c3)c2cc1OC	900	n-(4-chlorophenyl)-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide
CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(O)=O)ccc1N(C(=O)C(O)=O)c2ccccc2C(O)=O	901	2-[(4-{2-acetylamino-2-[4-(1-carboxy-3-methylsulfanyl-propylcarbamoyl)-butylcarbamoyl]-ethyl}-2-ethyl-phenyl)-oxalyl-am ino]-benzoic acid
OC(=O)COc1c(Br)c(sc1c2n[nH]nn2)c3cccc(NC4CCN(CC4)[S](=O)(=O)Cc5ccccc5)c3	902	{[5-(3-{[1-(benzylsulfonyl)piperidin-4-yl]amino}phenyl)-4-bromo-2-(2h-tetrazol-5-yl)-3-thienyl]oxy}acetic acid
COC(=O)c1cc(C[C@H](NC(C)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O)ccc1C(F)(C(O)=O)C(O)=O	903	2-{4-[2-acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-methoxycarbonyl-phenyl}-2-fluoro-malonic acid
CCN(C)[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cnc(nc4)C5CC5	904	n'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1h-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-n-ethyl-n-methylsulfuric diamide
CCOc1cc(OCC)c(F)c(c1)[C@@H](Nc2ccc(C(N)=N)c(O)c2)C(=O)N[S](=O)(=O)c3cccc(N)c3	905	(r)-4-[2-(3-amino-benzenesulfonylamino)-1-(3,5-diethoxy-2-fluorophenyl)-2-oxo-ethylamino]-2-hydroxy-benzamidine
CCO/N=C/c1ccc(OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(N)c3)cc1	906	1-(2-aminopyridin-4-yl)-3-[(3s)-5-{4-[(e)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one
Cc1cc(Br)c([O-])c(c1)c2[nH]c3ccc(cc3c2)C(N)=[NH2+]	907	2-{5-[amino(iminio)methyl]-1h-indol-2-yl}-6-bromo-4-methylbenzenolate
COc1ccc(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34	908	4-[5-[(4~{a}~{r},8~{a}~{s})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{n}-(2-azanyl-2-oxidanylidene-ethyl)benzamide
CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4[nH]c(C)c(C(C)=O)c4c5ccc(NC(C)=O)cc5	909	n-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1h-benzimidazol-2-yl]-1h-pyrrol-3-yl]phenyl]ethanamide
CC(=O)NCCOCCOCCOCCOCCC(O)=O	90A	2-oxo-6,9,12,15-tetraoxa-3-azaoctadecan-18-oic acid
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(Br)cc(c3)C(=O)NC4CCNCC4)nc2	90B	2-[[3-bromanyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{n}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
CC(C)N1CCN(CC1)c2ccc(cc2)/C(c3ccc(O)cc3)=C(/CCCO)c4ccccc4	90C	4-[5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
CCc1cccc(c1)c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]3CCCN(C3)C(=O)CCCNC	90D	methyl [(4s)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3r)-1-[4-(methylamino)butanoyl]piperidin-3-yl}butyl]carbamate
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@@H]4CCNCC4(F)F)nc2	90E	2-[[3-[[(4~{r})-3,3-bis(fluoranyl)piperidin-4-yl]carbamoyl]phenyl]amino]-~{n}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
CCC(=O)Nc1cc(cc(F)c1Nc2n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)N5CCC(CC5)N6CCOCC6	90F	~{n}-[2-[[5-[(1~{r})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{h}-indazol-3-yl]amino]-3-fluoranyl-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propanamide
SCC(=O)Nc1[nH]nc(c1)c2ccc(Cl)cc2	90G	n-[3-(4-chlorophenyl)-1h-pyrazol-5-yl]-2-sulfanylacetamide
CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C	90H	(1r,2s,5s)-n-{(2s,3r)-3-hydroxy-4-(methylamino)-4-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
O[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2CCCN2C(=O)OCc3ccccc3)C(=O)NCCc4ccccc4	90I	benzyl (s)-2-(((s)-3,4-dioxo-1-((s)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-yl)carbamoyl)pyrrolidine-1-carboxylate
Fc1ccc(cc1)c2c[nH]nc2NC(=O)CS	90J	n-[4-(4-fluorophenyl)-1h-pyrazol-3-yl]-2-sulfanylacetamide
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)Nc4cccc(N)c4)nc2	90K	2-[[3-[(3-aminophenyl)carbamoyl]phenyl]amino]-~{n}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2C(=CCC[C@]12C)\C=C\C3=C[C@@H](O)[C@H](CCCO)[C@H](O)C3	90L	(1r,2r,3r)-5-[(e)-2-[(1r,3as,7ar)-7a-methyl-1-[(2r)-6-methyl-6-oxidanyl-heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]e thenyl]-2-(3-oxidanylpropyl)cyclohex-4-ene-1,3-diol
Cc1c([nH]nc1c2ccc(F)cc2)NC(=O)CS	90M	n-[3-(4-fluorophenyl)-4-methyl-1h-pyrazol-5-yl]-2-sulfanylacetamide
Cc1nc(N)nc(NC(=O)c2cccc(Nc3sc(cn3)C(=O)Nc4c(C)cccc4Cl)c2)n1	90N	2-[[3-[(4-azanyl-6-methyl-1,3,5-triazin-2-yl)carbamoyl]phenyl]amino]-~{n}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2C(=CCC[C@]12C)\C=C\C3=C[C@@H](O)[C@@H](CCCO)[C@H](O)C3	90O	(1r,2s,3r)-5-[(e)-2-[(1r,3as,7ar)-7a-methyl-1-[(2r)-6-methyl-6-oxidanyl-heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-oxidanylpropyl)cyclohex-4-ene-1,3-diol
CCN1CCC(CC1)Nc2nc(nc3cc(OC)c(OC)cc23)N(C)C4CCCCC4	90P	n~2~-cyclohexyl-n~4~-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-n~2~-methylquinazoline-2,4-diamine
Oc1cc(O)c2C(=O)C[C@@H](Oc2c1)c3ccc(O)c(Cl)c3	90Q	(2~{r})-2-(3-chloranyl-4-oxidanyl-phenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one
CC1=CC(=O)c2c(O)cccc2C1=O	90R	5-hydroxy-2-methylnaphthalene-1,4-dione
CC(C)c1cc([nH]n1)C(=O)N2CC[C@@H](C2)n3cc(Br)cn3	90S	[(3s)-3-(4-bromo-1h-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1h-pyrazol-5-yl]methanone
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N4CC[C@@H](C4)C(O)=O)nc2	90T	(3~{s})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidine-3-carboxylic acid
CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C(=O)OCc4ccccc4	90U	benzyl (1r,2s,5s)-2-({(2s,3r)-4-amino-3-hydroxy-4-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]butan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CC(C)c1cc([nH]n1)C(=O)N2CC[C@H](C2)NC(=O)C3CC3	90V	n-{(3r)-1-[3-(propan-2-yl)-1h-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@H]4CC[C@H](O)CC4)nc2	90W	~{n}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(4-oxidanylcyclohexyl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide
O[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2CCCN2C(=O)COc3ccc(Cl)cc3Cl)C(=O)NCCc4ccccc4	90X	(s)-1-(2-(2,4-dichlorophenoxy)acetyl)-n-((s)-3,4-dioxo-1-((s)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-yl)pyrrolidine-2-carboxamide
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)NC4CC(C)(C)N(O)C(C)(C)C4)nc2	90Z	~{n}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide
OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(NCc3ccccc3)c2	910	5-[3-(benzylamino)phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
CC(O)([P](O)(O)=O)[P](O)(O)=O	911	(1-hydroxyethane-1,1-diyl)bis(phosphonic acid)
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@H]4CC[C@](C)(O)CC4)nc2	912	(2~{z})-~{n}-(2-chloranyl-6-methyl-phenyl)-2-[3-[(4-methyl-4-oxidanyl-cyclohexyl)carbamoyl]phenyl]imino-1,3-thiazolidine-5-carboxamide
NCc1cccc(c1)n2cccn2	913	(3-pyrazol-1-ylphenyl)methanamine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](OC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C=C3F	914	[(2r,5r)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic acid
Cc1cc(ccc1F)[S](=O)(=O)N[C@H](C2CCOCC2)C(=O)NO	915	(2r)-2-{[(4-fluoro-3-methylphenyl)sulfonyl]amino}-n-hydroxy-2-tetrahydro-2h-pyran-4-ylacetamide
CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]2CC(C)(C)Oc3sc(CC(C)(C)C)cc23	916	n-[(2s,3r)-4-{[(4s)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-2h-thieno[2,3-b]pyran-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(cc2)c3scnc3	917	n-({(5s)-2-oxo-3-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)acetamide
Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCCC4)C(F)(F)F	918	5-(2-morpholin-4-yl-6-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3c4ccc5ncccc5c4)C(C)(C)C)c(F)c2)ccn1	919	4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1h-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-n-methylpyridine-2-carboxamide
CC(C)C[C@H](CN)N1CCc2c(scc2c3cccnc3)C1=O	91A	6-[(2r)-1-amino-4-methylpentan-2-yl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4h)-one
CN1CCN(CC1)c2cccc(CN)c2	91B	1-[3-(4-methylpiperazin-1-yl)phenyl]methanamine
Oc1cc(O)c2C(=O)C[C@@H](Oc2c1)c3cc(Cl)c(O)c(Cl)c3	91C	(2~{r})-2-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one
CCC(=O)N1CCN(CC1)c2nc(NCCC(=O)N(C)C)nc3cc(c(Cl)cc23)c4ccccc4F	91D	n~3~-[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-n,n-dimethyl-beta-alaninamide
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)NCC(C)(C)CN)nc2	91E	2-[[3-[(3-azanyl-2,2-dimethyl-propyl)carbamoyl]phenyl]amino]-~{n}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
CSc1ccc(cc1)C2=Nc3ccccc3C(=O)N2	91F	2-(4-methylsulfanylphenyl)-3h-quinazolin-4-one
CCC(=O)N1CCN(CC1)c2nc(NCCC(=O)N(C)C)nc3cc(c(Cl)cc23)c4cc(O)cc5ccccc45	91G	n~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-n,n-dimethyl-beta-alaninamide
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@H]4CC[C@@H](CC4)C(O)=O)nc2	91H	4-[[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylamino]cyclohexane-1-carboxylic acid
CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C(=O)CCc4ccccc4	91I	(1r,2s,5s)-n-{(2s,3r)-4-amino-3-hydroxy-4-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
CN1CCC(CC1)CNC2=Nc3sc4CCCCc4c3C(=O)N2	91J	2-{[(1-methylpiperidin-4-yl)methyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N4CC[C@@H](C4)CC(O)=O)nc2	91K	2-[(3~{r})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidin-3-yl]ethanoic acid
Nc1c(cc(O)c2C(=O)c3ccccc3C(=O)c12)C(O)=O	91L	1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
CN(C)C(=O)[C@H]1CSCc2c(cccc2c3cccc4nonc34)C(=O)OC[C@@H](NC(=O)[C@@H]5CCCN5C(C)=O)C(=O)N1	91M	(5s,8r)-16-(2,1,3-benzoxadiazol-4-yl)-8-[[(2s)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-n,n-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(ccnc23)c4sccc4	91N	[(2~{r},3~{s},5~{r})-3-oxidanyl-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
COc1ccc(cc1)C(=O)\C=C/Nc2cc(OC)c(cc2Cl)C(O)=O	91O	5-chloro-2-methoxy-4[(1z)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]aminobenzoic acid
Cn1c[n+]([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=NC4=O)N)[C@@H](O)[C@H]2O)c5N=C(N)NC(=O)c15	91P	[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{h}-purin-9-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{r},3~{s},4~{r},5~{r})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
CN(C)CCc1c[nH]c2cccc(O)c12	91Q	3-[2-(dimethylamino)ethyl]-1~{h}-indol-4-ol
OC[C@@H](O)CC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)[N+]([O-])=O	91R	[[(2~{r},3~{s},5~{r})-5-[4-[(4~{s})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4c(O)cccc4F	91S	 (s)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one
OC[C@H](O)CC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)[N+]([O-])=O	91T	[[(2~{r},3~{s},5~{r})-5-[4-[(4~{r})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
CC(=O)N[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3cccc(Cl)c3	91U	n-acetyl-3-cyclohexyl-d-alanyl-n-(3-chlorobenzyl)-l-prolinamide
C(CCN1CCC(CC1)OC(c2ccccc2)c3ccccc3)CNc4ccc5nncn5n4	91V	n-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine
C[C@H]([C@H]1CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@H]3/C(CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C	91W	(1~{r},3~{s},5~{z})-5-[(2~{e})-2-[(1~{r},3~{a}~{s},7~{a}~{r})-7~{a}-methyl-1-[(1~{s})-1-[(2~{r},5~{s})-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]ethyl]-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
O=C1c2ccccc2[S](=O)(=O)c3cc(ccc13)c4[nH]nnn4	91X	3-(1h-tetrazol-5-yl)-10lambda~6~-thioxanthene-9,10,10-trione
O=C(Nc1nccnc1C(=O)NC2Cc3ccccc3C2)C4CCCCC4	91Y	3-[(cyclohexanecarbonyl)amino]-n-(2,3-dihydro-1h-inden-2-yl)pyrazine-2-carboxamide
CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C(=O)CNc4c(F)cc(F)cc4F	91Z	(1r,2s,5s)-n-{(2s,3r)-4-amino-3-hydroxy-4-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[n-(2,4,6-trifluorophenyl)glycyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CNc1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[C@@H]6[C@H](N)C[C@]6(C)C5)c23	920	4-[(1s,5r,6r)-6-amino-1-methyl-3-azabicyclo[3.2.0]hept-3-yl]-6-fluoro-n-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9h-pyrimido[4,5-b]indol-8-amine
CN([C@H]1CC[C@@H](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(Oc4ccccc4)c3	921	n-methyl-n'-(3-methylbut-2-en-1-yl)-n'-(3-phenoxyphenyl)-n-[trans-4-(pyridin-4-yl)cyclohexyl]urea
CC(C)[C@H](NC(=O)OCc1ccccc1)[P@@](O)(=O)O[C@H](C(O)=O)c2cccc(NC(N)=N)c2	922	(5r,6s,8s)-8-(3-{[amino(imino)methyl]amino}phenyl)-6-hydroxy-5-isopropyl-3-oxo-1-phenyl-2,7-dioxa-4-aza-6-phosphanonan-9-oic acid 6-oxide
CC(C)(O)[C@H]1Cc2cc(ccc2O1)\C=C3/OC(=O)C(=C3O)c4ccc5O[C@H](Cc5c4)C(C)(C)O	923	(5z)-4-hydroxy-3-[(2r)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-{[(2r)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5h)-one
Nc1nccc2scc(c3ccc4N(CCc4c3)C(=O)Cc5ccccc5)c12	924	1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1h-indol-1-yl]-2-phenylethanone
CC1(C)CC(CC(C)(C)N1O)NC(=O)c2cccc(c2)c3cc4nccc(Nc5cccc(O)c5)n4n3	925	3-[7-[(3-hydroxyphenyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-n-(1-hydroxy-2,2,6,6-tetramethyl-piperidin-4-yl)benzamide
Cn1ccnc1Sc2cccc(c2)C3=CC=CC(=O)N3	926	6-{3-[(1-methyl-1h-imidazol-2-yl)sulfanyl]phenyl}pyridin-2(1h)-one
CN([C@H]1CC[C@@H](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(NC(=O)c4ccccc4)c3	927	n-{3-[(3-methylbut-2-en-1-yl){methyl[trans-4-(pyridin-4-yl)cyclohexyl]carbamoyl}amino]phenyl}benzamide
Nc1n(ncc1C#N)c2ccc(Cl)cc2	928	5-amino-1-(4-chlorophenyl)-1h-pyrazole-4-carbonitrile
CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)C(=O)NCc4ccccc4	929	n-[(2s,3s,5r)-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy-5-methyl-6-[[(2s)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-n'-[(1r)-1-phenylethyl]benzene-1,3-dicarboxamide
CC(C)CCC(=O)N[C@H](Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1)C(=O)N3CCC(C)CC3	92A	n-[(2r)-3-(4-{[3-(4-chlorophenyl)propanoyl]amino}phenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide
OC(=O)[C@@H]1CC[C@@H]2C=C[C@H]3CCN[C@@H]3C(=O)N12	92B	(3~{s},7~{r},10~{r},13~{s})-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
Cn1cc(cn1)/C=C/2C(=O)Nc3ccc(Cl)cc/23	92C	(3z)-5-chloro-3-[(1-methyl-1h-pyrazol-4-yl)methylidene]-1,3-dihydro-2h-indol-2-one
Cc1ccc(cc1c2cc(ncn2)N3CCOCC3)C(=O)Nc4cccc(c4)C(C)(C)C	92D	n-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide
CCOc1ccc(cc1NC(=O)c2cc(NC(C)=O)cc(NC(=O)c3occc3)c2)C(C)=O	92E	~{n}-[3-acetamido-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]phenyl]furan-2-carboxamide
NC1=NC2=NC(=O)N(C=C2C=C1C#N)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	92F	7-amino-3-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-2-oxo-2,3-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
Nc1scc(n1)c2ccc(O)cc2	92G	4-(2-amino-1,3-thiazol-4-yl)phenol
CN(C)CCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4	92H	~{n}-[[(3~{r})-1-(2,3-dihydro-1~{h}-inden-2-yl)piperidin-3-yl]methyl]-~{n}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
CN(C)C(=O)[C@H]1C[S@@](=O)Cc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]3CCCN3C(C)=O)C(=O)N1	92I	(3s,5s,8r)-8-[[(2s)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-n,n-dimethyl-3,7,11-tris(oxidanylidene)-10-oxa-3$l^{4}-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
Cc1ncc(NC(=O)c2cccc(c2)C(F)(F)F)cc1c3cnc(OC4CCOCC4)c(c3)N5CCOCC5	92J	n-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide
Nc1ccccc1C(=O)C(O)=O	92K	isatinic acid
C[S](=O)(=O)c1ccc([C](O)=[C]2C(=O)C[CH2]CC2=O)c(c1)[N+]([O-])=O	92L	2-[(4-methylsulfonyl-2-nitro-phenyl)-oxidanyl-methylidene]cyclohexane-1,3-dione
COc1cc(ccc1Nc2ncc3N(C)C(=O)CCN(C4CCCC4)c3n2)N5CCC(O)CC5	92M	9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyphenylamino)-5-methyl-8,9-dihydro-5h-pyrimido[4,5-b][1,4]diazepin-6(7h)-one
OB1OCc2cc(Oc3ccc(C=O)cc3)ccc12	92N	4-[(1-oxidanyl-3~{h}-2,1-benzoxaborol-5-yl)oxy]benzaldehyde
CCc1cccc2c1[nH]cc2C3CCNCC3	92O	7-ethyl-3-(piperidin-4-yl)-1h-indole
COC(=O)c1c[nH]c2ncccc12	92P	1h-pyrrolo[2,3-b]pyridine-3-carboxylic acid
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@H]4CCNC4)nc2	92Q	~{n}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{s})-pyrrolidin-3-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide
COc1cccc2C(=O)NC(=Cc12)c3ccc(CN(C)C)cc3	92R	3-{4-[(dimethylamino)methyl]phenyl}-5-methoxyisoquinolin-1(2h)-one
CN1CCN2[C@H]3CCN(CCCC(=O)c4ccc(F)cc4)C[C@H]3c5cccc1c25	92S	1-(4-fluorophenyl)-4-[(10~{r},15~{s})-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
Clc1ccccc1n2c(nnc2c3ccncn3)[C@@H]4C[C@H](C4)N5C(=O)Nc6cc(ccc56)C#N	92T	1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxidanylidene-3~{h}-benzimidazole-5-carbonitrile
CCN1c2ccc(cc2N(CC)[S]1(=O)=O)C(=O)c3cnn(C)c3O	92U	[1,3-diethyl-2,2-bis(oxidanylidene)-2$l^{6},1,3-benzothiadiazol-5-yl]-(1-methyl-5-oxidanyl-pyrazol-4-yl)methanone
COc1ccc(cc1)n2ncc(C(=O)NCCCS)c2C(F)(F)F	92V	1-(4-methoxyphenyl)-n-(3-sulfanylpropyl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxamide
C[C@H]1CN(CCCN1[S](=O)(=O)c2cccc3cncc(C)c23)C(=O)CN	92W	2-amino-1-[(3s)-3-methyl-4-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one
CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4C	92X	1,5-dimethyl-3-(2-methylphenyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
CN(C)C[C@H]1[C@H]2CC[C@](C2)([C@H]1O)c3ccccc3	92Y	(1r,2s,3r,4s)-3-[(dimethylamino)methyl]-1-phenylbicyclo[2.2.1]heptan-2-ol
NC1=CCC=NC1=O	92Z	5-azanyl-3~{h}-pyridin-6-one
Fc1cc(ccc1N2CC[C@H](N[S](=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)[C@@H]5CCCN5	930	6-chloro-n-((3s)-2-oxo-1-{4-[(2s)-2-pyrrolidinyl]phenyl}-3-pyrrolidinyl)-2-naphthalenesulfonamide
Fc1cc(ccc1N2CC[C@H](N[S](=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)[C@H]5CCCN5	931	6-chloro-n-((3s)-2-oxo-1-{4-[(2r)-2--pyrrolidinyl] phenyl}-3-pyrrolidinyl)-2-naphthalenesulfonamide
Cc1csc(NC(=O)CN2C(=O)CCc3ccccc23)c1c4[nH]ncn4	932	n-[4-methyl-3-(1h-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2h)-yl)acetamide
C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)C	933	2-cyclopropyl-n-[(2s)-3,3-dimethylbutan-2-yl]-5h-pyrrolo[2,3-b]pyrazine-7-carboxamide
Cn1cc(Nc2ncc3cccc(NC4CCN(CC4)C(C)=O)c3n2)cn1	934	1-[4-[[2-[(1-methylpyrazol-4-yl)amino]quinazolin-8-yl]amino]piperidin-1-yl]ethanone
CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cccc(C=N)n3)CC1	935	(e)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine
COC1=CC(=O)c2n(C)c(C)c(COc3ccc(cc3)[N+]([O-])=O)c2C1=O	936	5-methoxy-1,2-dimethyl-3-(4-nitrophenoxymethyl)indole-4,7-dione
CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3ncc4CCc5c(nn(CCO)c5c4n3)C(N)=O)c2	937	1-(2-hydroxyethyl)-8-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]amino]-4,5-dihydropyrimido[5,4-g]indazole-3-carboxamide
Nc1cncnc1Cl	938	4-chloranylpyrimidin-5-amine
CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3nccc(n3)c4cc(cn4C)C(N)=O)c2	939	1-methyl-5-(2-{[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)-1h-pyrrole-3-carboxamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)N[S](=O)(=O)Nc23	93A	[3,4-dihydroxy-5r-(2,2,4-trioxo-1,2r,3s,4r-tetrahydro-2l6-imidazo[4,5-c][1,2,6]thiadiazin-7-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
S=C1NCCCN1	93B	1,3-diazinane-2-thione
O=C1CCCN1c2ccc(NC(=O)c3cnc(nc3)c4ccccn4)cc2	93C	n-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
Nc1ncc([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c(N)n1	93D	(1r)-1,4-anhydro-2-deoxy-1-(2,4-diaminopyrimidin-5-yl)-5-o-phosphono-d-erythro-pentitol
Nc1ncccc1Cl	93E	3-chloranylpyridin-2-amine
COc1ccccc1CCCN2CC[C@H]3[C@@H](C2)c4cccc5N(C)CCN3c45	93F	(10~{r},15~{s})-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-triene
Cn1c[n+](CC(=O)c2ccc(O)c(c2)C(N)=O)c3N=C(N)NC(=O)c13	93G	9-n-(3-carboxy-4-hydroxyphenyl)ketomethyl-7-n-methylguanine
COc1ccc(CCNCCc2ccc(O)c(O)c2)cc1	93H	4-[2-[2-(4-methoxyphenyl)ethylamino]ethyl]benzene-1,2-diol
C[C@@H](Nc1ccccc1)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C	93I	7-methyl-2-morpholin-4-yl-9-[(1~{r})-1-phenylazanylethyl]-3~{h}-pyrido[1,2-a]pyrimidin-4-one
CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C	93J	(2e)-n-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide
NC(=O)c1ccc(N)c(N)c1	93K	3,4-bis(azanyl)benzamide
CN1CCC(CC1)Nc2cc(nn3c(C)nnc23)C(=O)N4[C@H]5CNC(=O)[C@@H]4Cc6ccccc56	93L	(1r,9s)-13-[[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCCC[C@H](NC(=O)CNC(=O)Cc4ccccc4)C(O)=O	93M	(3r,5s,9r,26s)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,20-trioxo-26-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15,21-triaza-3,5-diphosphaheptacosan-27-oic acid 3,5-dioxide (non-preferred name)
CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N)CC1	93N	6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile
COCCOC(=O)c1c(C)nc(C)c(C(=O)OC/C=C/c2ccccc2)c1c3cccc(c3)[N+]([O-])=O	93O	2-methoxyethyl (2e)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCCCC[C@H](NC(=O)CNC(=O)Cc4ccccc4)C(O)=O	93P	(3r,5s,9r,23s)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-23-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatetracosan-24-oic acid 3,5-dioxide (non-preferred name)
Cc1cccnc1N	93Q	3-methylpyridin-2-amine
CCOC(=O)c1c(C)nc(C)c(C(=O)OC)c1c2cccc(Cl)c2Cl	93R	ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCOCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2	93S	n,n'-{oxybis[(propane-3,1-diyl)carbamoyl]}bis(3-chlorobenzene-1-sulfonamide)
Cc1nc2cc(nn2c(C)c1CCC(O)=O)c3ccc(Br)cc3	93T	3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
COC(=O)c1c(C)nc(C)c(C(=O)OCCN(C)Cc2ccccc2)c1c3cccc(c3)[N+]([O-])=O	93U	2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
COc1ccc(cc1)c2occ(C(O)=O)c2C(O)=O	93V	2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid
OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c3nc(Cl)c4ccccc4c3O	93W	(2~{r})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]-3-(1~{h}-indol-3-yl)propanoic acid
COc1ccc(cc1O)[C@H]2[C@H](CO)C(=O)N2c3cc(OC)c(OC)c(OC)c3	93X	(3~{r},4~{r})-3-(hydroxymethyl)-4-(4-methoxy-3-oxidanyl-phenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2	93Y	n,n'-(hexane-1,6-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide)
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O	93Z	[(1~{s},2~{r},3~{r},4~{s},5~{r})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate
Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCNc4c3)c([C@H](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O	940	(2s)-2-[2-(3,4-dihydro-2h-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OC(C(O)=O)C(O)=O)cc2)NC(=O)OC(C)(C)C	941	2-(4-{2-tert-butoxycarbonylamino-2-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)-butylcarbamoyl]-ethyl}-phenoxy)-malonic acid
CCCCN1C(=O)NC(=O)C(=C1N)N(C)C(=O)c2ccccc2	942	n-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-n-methyl-benzamide
OC(=O)c1ccccc1Nc2c(Cl)cc(cc2Cl)c3ccncc3	943	2-[[2,6-bis(chloranyl)-4-pyridin-4-yl-phenyl]amino]benzoic acid
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[S](O)(=O)=O	945	[(1~{r},2~{r},3~{r},4~{s},5~{r})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate
O[C@@H](CNCc1ccc2ccccc2c1)c3ccc(O)c(O)c3	946	4-[(1~{r})-2-(naphthalen-2-ylmethylamino)-1-oxidanyl-ethyl]benzene-1,2-diol
CCc1cc(ccc1c2ccccc2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3	947	n-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-2-ethyl[1,1'-biphenyl]-4-sulfonamide
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2N[C@H]12	948	(1~{r},2~{s},3~{s},4~{r},5~{r},6~{r})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol
CC1(C)OC(=C(C1=O)c2cccc(F)c2)c3ccc(cc3)[S](N)(=O)=O	949	4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide
COc1ccc(Cn2nnc3[C@@H](CC[C@](C)(O)c23)OC(=O)NC(C)C)cc1	94A	(4r,7s)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1h-benzotriazol-4-yl propan-2-ylcarbamate
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2N[C@@H]12	94B	(1~{s},2~{s},3~{s},4~{r},5~{r},6~{s})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol
CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4F	94C	1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
CC(C)Cc1sc(N)nc1c2oc(cc2)[P](O)(O)=O	94D	{5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl}phosphonic acid
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O[S](=O)(=O)O[C@@H]12	94E	(3~{a}~{r},4~{r},5~{s},6~{r},7~{r},7~{a}~{s})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol
CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4C(F)(F)F	94F	1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one
Clc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2cc(Br)ccn2	94G	n-[(4-bromopyridin-2-yl)carbamoyl]-4-chlorobenzene-1-sulfonamide
NC[C@H](NC(=O)c1scc(c1)c2c[nH]c3ncccc23)c4ccccc4	94H	~{n}-[(1~{r})-2-azanyl-1-phenyl-ethyl]-4-(1~{h}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N3CCCCCC3	94I	3-azanyl-5-(azepan-1-yl)-n-carbamimidoyl-6-pyrimidin-5-yl-pyrazine-2-carboxamide
Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2	94J	n,n'-(pentane-1,5-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide)
Cc1sc(cc1C(=O)N[C@@H](CN)c2ccccc2)c3ccccc3Cl	94K	~{n}-[(1~{r})-2-azanyl-1-phenyl-ethyl]-5-(2-chlorophenyl)-2-methyl-thiophene-3-carboxamide
CN1C(=O)N(C(=O)c2cc(ccc12)C(=O)C3=C(O)CCCC3=O)c4c(C)cccc4C	94L	3-(2,6-dimethylphenyl)-1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C	94M	6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9h-purin-2-amine
Oc1c(Br)cccc1Br	94N	2,6-bis(bromanyl)phenol
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C3C=C4C(=O)c5ccccc5C4=NC3=NC2=O	94O	3-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-2h-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,6(3h)-dione
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC4(CCC#C)N=N4	94Q	~{s}-[2-[3-[[(2~{s})-4-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 9-(3-but-3-ynyl-1,2-diazirin-3-yl)nonanethioate
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	94R	(3beta,14beta,17alpha)-ergosta-5,24(28)-dien-3-ol
COc1ccc(cc1CC(C)C)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2	94S	n-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methoxy-3-(2-methylpropyl)benzene-1-sulfonamide
CCCO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O	94T	[[(2~{r},3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] propyl hydrogen phosphate
CCN(CC)c1ccc(NC(=O)c2[nH]c3ncsc3c2)cc1	94U	n-[4-(diethylamino)phenyl]-4h-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
Clc1ccccc1[S](=O)(=O)NC(=O)Nc2sc(Br)cn2	94V	n-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-2-chlorobenzene-1-sulfonamide
COc1ccc2nc(N)sc2c1	94W	6-methoxy-1,3-benzothiazol-2-amine
CC(=C/[C@@H](O)Cc1ccc(Br)cc1)/C(O)=O	94X	(2z,4s)-5-(4-bromophenyl)-4-hydroxy-2-methylpent-2-enoic acid
Clc1ccc(cc1Cl)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2	94Y	n-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,4-dichlorobenzene-1-sulfonamide
NC(=O)c1cccc(NC(=O)CCC(=O)N2CCN(CC2)c3ccc(F)cc3)c1	94Z	3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxidanylidene-butanoyl]amino]benzamide
CC(C)COc1cccc(c1[O-])c2[nH]c3cc(F)c(cc3n2)C(N)=[NH2+]	950	2-{5-[amino(iminio)methyl]-6-fluoro-1h-benzimidazol-2-yl}-6-isobutoxybenzenolate
OC(=O)c1ccccc1N/N=C/c2oc(cc2)c3ccccc3Cl	951	2-[(2e)-2-{[5-(2-chlorophenyl)furan-2-yl]methylidene}hydrazino]benzoic acid
CC1=CN([C@H]2CCCN(C2)Cc3cccc(Oc4ccccc4)c3)C(=O)NC1=O	952	5-methyl-1-[(3~{s})-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione
NC(=O)c1cc([nH]c1c2cc(ccc2Cl)C(F)(F)F)c3ccnc(N)n3	953	5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1h-pyrrole-3-carboxamide
CSc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N	954	5-{(2e,4ar,7ar)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7ah-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
CN1C(=O)C(=C(N2CCN(CC2)C(=O)c3sccc3)c4ccccc14)C#N	956	1-methyl-2-oxo-4-[4-(thiophen-2-ylcarbonyl)piperazin-1-yl]-1,2-dihydroquinoline-3-carbonitrile
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC2(CC2)c3scc(CC(C)(C)C)c3	957	n-[(1s,2r)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide
CN(C)c1nc2N(C)C(=O)N(C)C(=O)c2n1Cc3oc(nn3)c4cccc(C)c4	958	8-(dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]purine-2,6-dione
CC(=O)CNC(=O)OCc1ccccc1	959	benzyl (2-oxopropyl)carbamate
OC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c2cccc(O)c2O	95B	azotochelin
NC(=O)c1ccc(cc1NC(=O)Cc2ccccc2)[N+]([O-])=O	95C	4-nitro-2-[(phenylacetyl)amino]benzamide
Cn1cc(c2cccc(OCC(N)=O)c12)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3	95D	2-[(3-{[(5-bromo-1,3-thiazol-2-yl)carbamoyl]sulfamoyl}-1-methyl-1h-indol-7-yl)oxy]acetamide
CC[C@@H](CO)NCCN[C@@H](CC)CO	95E	ethambutol
CCc1c(C)nc(N)nc1N2CCOCC2	95F	5-ethyl-4-methyl-6-(morpholin-4-yl)pyrimidin-2-amine
Cn1nc(Cl)c(Cl)c1Oc2ccc(cc2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3	95G	n-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-[(3,4-dichloro-1-methyl-1h-pyrazol-5-yl)oxy]benzene-1-sulfonamide
CS[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)[C@H](NC(=O)c2ccc(cc2)[N+]([O-])=O)[C@@H](C)O	95H	~{n}-[(1~{r},2~{r})-1-[(2~{r},3~{r},4~{s},5~{r},6~{r})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propy l]-4-nitro-benzamide
OC(=O)[C@H](Cc1c[nH]cn1)NC(=S)NCc2ccccc2	95I	n-(benzylcarbamothioyl)-l-histidine
Brc1sc(NC(=O)N[S](=O)(=O)c2sc(cc2)c3ccon3)nc1	95J	n-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
CC(C)CN(CCc1ccc(Br)cc1)C2CCN(CC2)c3[nH]c(N)nn3	95K	1-(5-azanyl-4~{h}-1,2,4-triazol-3-yl)-~{n}-[2-(4-bromophenyl)ethyl]-~{n}-(2-methylpropyl)piperidin-4-amine
NNC(=O)c1cnc2ccc(F)cc2c1N	95L	4-amino-6-fluoroquinoline-3-carbohydrazide
CC(C)Cc1sc(cc1)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2	95M	n-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methylpropyl)thiophene-2-sulfonamide
CN(CCc1ccc(Br)cc1)C2CCN(CC2)c3[nH]nc(N)n3	95N	1-(3-azanyl-1~{h}-1,2,4-triazol-5-yl)-~{n}-[2-(4-bromophenyl)ethyl]-~{n}-methyl-piperidin-4-amine
Cc1nnc2n1cc(cc2N)C(=O)N3[C@H]4CNC(=O)[C@@H]3Cc5ccccc45	95O	(1r,9s)-13-[(8-azanyl-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one
Clc1sc(cc1Br)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2	95P	4-bromo-n-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-chlorothiophene-2-sulfonamide
Nc1n[nH]c(n1)N2CCC(CC2)N(CCc3ccc(Cl)cc3)Cc4ccccc4	95Q	1-(3-azanyl-1~{h}-1,2,4-triazol-5-yl)-~{n}-[2-(4-chlorophenyl)ethyl]-~{n}-(phenylmethyl)piperidin-4-amine
COc1ccccc1[C@H]2CC(=O)NC3=C2C(=O)CCC3	95R	(4r)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1h,3h)-dione
COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2	95S	n-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
COc1cc(NC(=O)c2oc(cc2)c3ccc(Cl)cc3)cc(OC)c1	95T	5-(4-chlorophenyl)-~{n}-(3,5-dimethoxyphenyl)furan-2-carboxamide
Cc1ccc2c([nH]nc2c3cccc(NC(=O)C=C)c3)c1	95U	n-[3-(6-methyl-1h-indazol-3-yl)phenyl]prop-2-enamide
Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3	95V	n-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-(2-methyl-1,3-thiazol-4-yl)benzene-1-sulfonamide
CC1=CN(C2CCN(CC2)Cc3cccc(Oc4ccccc4)n3)C(=O)NC1=O	95W	5-methyl-1-[1-[(6-phenoxypyridin-2-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione
C[C@H](Oc1ccc2ccc(\C=C\C(O)=O)c(C)c2c1)c3c(Cl)ccc(F)c3Cl	95X	(2e)-3-{7-[(1s)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl}prop-2-enoic acid
COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2cc(Br)cc(n2)N3CCOCC3	95Y	n-{[4-bromo-6-(morpholin-4-yl)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	95Z	2-amino-2-deoxy-alpha-d-mannopyranose
Cn1cc(cn1)c2cnc3cnn(c3c2)[S](=O)(=O)c4cnc5ccc(Cl)nn45	960	1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)sulfonyl]-6-(1-methyl-1h-pyrazol-4-yl)-1h-pyrazolo[4,3-b]pyridine
CC1(C)CCC(C)(C)c2cc(ccc12)[C@H](O)C(=O)Nc3ccc(cc3F)C(O)=O	961	3-fluoro-4-[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-naphtalen-2-yl)-acetylamino]-benzoic acid
C[C@H](O)CN(CCO)C[C@H](C)O	962	(2~{s})-1-[2-hydroxyethyl-[(2~{s})-2-oxidanylpropyl]amino]propan-2-ol
COc1cc(cc(OC)c1O)C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O	963	(1r,9s)-13-(3,5-dimethoxy-4-oxidanyl-phenyl)carbonyl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one
CC(=O)NCCSSCCNC(=O)[C@H]1CC[C@H](CC1)NC(=O)c2nccnc2C(O)=O	964	3-(4-{2-[2-(2-bromo-acetylamino)-ethyldisulfanyl]-ethylcarbamoyl}-cyclohexylcarbamoyl)-pyrazine-2-carboxylic acid
OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c3ccccc3)Cc4cccc(c4Cl)C(F)(F)F)c1	965	[3-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)phenyl]acetic acid
CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](C[C@](OC(C)=O)([C@@H]([C@@H](OC)[C@H]23)[C@@H]14)[C@H]5[C@@H]6C(=O)c7ccc(OC)cc7)OC)COC	966	[(1s,2r,3r,4r,5r,6s,8r,9s,13s,16s,17r,18r)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyl)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate
Brc1sc(NC(=O)N[S](=O)(=O)c2csc3ccccc23)nc1	967	n-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1-benzothiophene-3-sulfonamide
Oc1ccc2cccc(N(C(=O)C(O)=O)c3ccccc3C(O)=O)c2c1	968	2-[(7-hydroxy-naphthalen-1-yl)-oxalyl-amino]-benzoic acid
CC[C@](C)(O)C1=CC(=O)c2c(C)cc3C(=O)c4cccc(O)c4C(=O)c3c2O1	969	11-hydroxy-2-[(2s)-2-hydroxybutan-2-yl]-5-methyl-4h-anthra[1,2-b]pyran-4,7,12-trione
COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2cc(Br)cc(NC(N)=O)n2	96A	n-{[4-bromo-6-(carbamoylamino)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
C1CN[C@H](C1)c2ccccc2	96B	(2r)-2-phenylpyrrolidine
CCOc1ccc(cc1)c2cn(C)nc2c3cc(OC)c(OC)c(OC)c3	96C	4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-1h-pyrazole
FC(F)Oc1cccc(c1)[S](=O)(=O)NC(=O)Nc2cnc(cn2)C#N	96D	n-[(5-cyanopyrazin-2-yl)carbamoyl]-3-(difluoromethoxy)benzene-1-sulfonamide
CCCN(CCO)CCCCCO	96E	5-[2-hydroxyethyl(propyl)amino]pentan-1-ol
CC[C@@](C)(O)C(=O)CC(=O)c1c(C)cc2C(=O)c3cccc(O)c3C(=O)c2c1O	96F	1,8-dihydroxy-2-[(4r)-4-hydroxy-4-methyl-3-oxohexanoyl]-3-methylanthracene-9,10-dione
COc1ccc(cc1)c2sc(cc2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3	96G	n-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide
C[C@H](O)CN(C[C@H](C)O)C[C@H](C)O	96H	triisopropanolamine
CCc1c(C#N)c(N[C@@H](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N	96I	(2r)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]amino}-2-phenylacetamide
Cc1cccc(c1)[S](=O)(=O)NC(=O)Nc2snc(C)c2Br	96J	n-[(4-bromo-3-methyl-1,2-thiazol-5-yl)carbamoyl]-3-methylbenzene-1-sulfonamide
CCCN(CCC)CCCCCCO	96K	6-dipropylamino-1-hexanol
CC(C)[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(=O)c4cc(NC5CCN(CC5)CC(C)(C)F)c6nnc(C)n6n4	96L	(1r,9s,12r)-13-[[8-[[1-(2-fluoranyl-2-methyl-propyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one
CCN(CC)CCOc1ccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1	96M	6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7(8h)-one
CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2cccc3ccccc23	96N	4-ethanoyl-3-ethyl-5-methyl-~{n}-(naphthalen-1-ylmethyl)-1~{h}-pyrrole-2-carboxamide
Cn1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1	96O	(1-methyl-1h-1,2,3-triazol-4-yl)methyl alpha-d-mannopyranoside
Oc1cc(cc(O)c1O)C(=O)OC[C@H](CNC(=O)Oc2cccc(c2)C(F)(F)F)OC(=O)c3cc(O)c(O)c(O)c3	96P	(2s)-3-({[3-(trifluoromethyl)phenoxy]carbonyl}amino)propane-1,2-diyl bis(3,4,5-trihydroxybenzoate)
Nc1ccc(/C=C/C(=O)NCc2oc3c(c2)cc(cc3c4ccc(F)cc4)c5ccc(cc5)C(=O)N6CCC(F)(F)CC6)cn1	96Q	(~{e})-3-(6-azanylpyridin-3-yl)-~{n}-[[5-[4-[4,4-bis(fluoranyl)piperidin-1-yl]carbonylphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
Nc1cc(n2ccnc2)c3cccc(O)c3n1	96R	2-amino-4-(1h-imidazol-1-yl)quinolin-8-ol
CCN1C(=O)N(Cc2[nH]c3ccc(Cl)nc3n2)C=C1Cc4ccc(OC)cc4Cl	96S	1-[(5-chloro-1h-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2-chloro-4-methoxyphenyl)methyl]-3-ethyl-1,3-dihydro-2h-imidazol-2-one
CC1(C)/C(=C/C=C/C2=[N+](CCCO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14	96T	3-[(2~{z})-2-[(~{e})-3-[3,3-dimethyl-1-(3-oxidanylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-indol-1-yl]propan-1-ol
Nc1cc(n2ccnc2)c3cc(O)cc(O)c3n1	96U	2-amino-4-(1h-imidazol-1-yl)quinoline-6,8-diol
C[C@H](N1CCC(CC1)N(C)C(=O)C2=CN(CC=C)C(=O)c3[nH]c(C)cc23)c4ccccc4	96V	n,2-dimethyl-7-oxo-n-{1-[(1s)-1-phenylethyl]piperidin-4-yl}-6-(prop-2-en-1-yl)-6,7-dihydro-1h-pyrrolo[2,3-c]pyridine-4-carboxamide
CC(=O)Nc1cc(Cn2ccnc2)c3cccc(O)c3n1	96X	n-{8-hydroxy-4-[(1h-imidazol-1-yl)methyl]quinolin-2-yl}acetamide
Cc1cncc(n1)c2cc3n(ncc3cn2)c4cccc(n4)[C@H]5CNCCC5(F)F	96Y	1-{6-[(3r)-4,4-difluoropiperidin-3-yl]pyridin-2-yl}-6-(6-methylpyrazin-2-yl)-1h-pyrazolo[4,3-c]pyridine
N[C@@H](Cc1ccc2cccccc12)C(O)=O	96Z	beta-(1-azulenyl)-l-alanine
COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C	970	(2r,6as,12as)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6ah)-one
CN1CCN(CC1=O)c2cc3c([nH]nc3c4cccc(n4)N5CCNCC5)cn2	971	1-methyl-4-{3-[6-(piperazin-1-yl)pyridin-2-yl]-1h-pyrazolo[3,4-c]pyridin-5-yl}piperazin-2-one
CC(C)COc1cccc(c1[O-])c2[nH]c3cc(Cl)c(cc3n2)C(N)=[NH2+]	972	2-{5-[amino(iminio)methyl]-6-chloro-1h-benzimidazol-2-yl}-6-isobutoxybenzenolate
OC/1=C(C(=O)OC/1=C/c2cccc3ccccc23)c4ccc(Cl)cc4	973	(5z)-3-(4-chlorophenyl)-4-hydroxy-5-(1-naphthylmethylene)furan-2(5h)-one
Cn1ccnc1c2cccc(Oc3[nH+]c(Oc4cc(ccc4O)C(N)=N)c(F)c(N5CCC[C@H](C5)C(O)=O)c3F)c2	974	1-[2-[5-[amino(imino)methyl]-2-hydroxyphenoxy]-6-[3-(4,5-dihydro-1-methyl-1h-imidazol-2-yl)phenoxy] pyridin-4-yl]piperidine-3-carboxylic acid
OCCc1ccc(O)c(O)c1	975	4-(2-hydroxyethyl)benzene-1,2-diol
CCC[C@H](C(O)=O)c1c(C)nc2ccc(Cl)cc2c1c3ccccc3	976	(2s)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid
Nc1nc(O)c(Br)c(n1)c2ccccc2	977	2-amino-5-bromo-6-phenylpyrimidin-4-ol
Cc1cccc(c1)C(=O)Nc2ccc(NC(=O)c3oc(cc3)[N+]([O-])=O)cc2	978	n-[4-(3-methylbenzamido)phenyl]-5-nitrofuran-2-carboxamide
C1CN(CCN1)CCNc2ncnc3oc(c4ccccc4)c(c5ccccc5)c23	979	5,6-diphenyl-n-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine
CC[C@H]1[C@@H](O)CC(=O)N1c2ccc(C#N)c(c2)C(F)(F)F	97A	4-[(2s,3s)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CN1CCN(CC1)C(=O)c2ccc(Nc3ncc4CN=C(c5cc(Cl)ccc5c4n3)c6c(F)cccc6F)cc2	97B	9-chloro-7-(2,6-difluorophenyl)-n-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-5h-pyrimido[5,4-d][2]benzazepin-2-amine
CCCCC(=O)OCCOCCC[C@H](O)CC	97C	2-{[(4r)-4-hydroxyhexyl]oxy}ethyl pentanoate
Clc1ccccc1n2c(nnc2c3ccncn3)c4ccc(cc4)N5C(=O)Nc6cc(ccc56)C#N	97E	1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxidanylidene-3~{h}-benzimidazole-5-carbonitrile
C[C@@H](Nc1cc(nn2c(C)nnc12)c3ccccc3Oc4ccccc4)C(N)=O	97F	(2~{r})-2-[[3-methyl-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]propanamide
Nc1cccc(c1)C2=Nc3ccccc3C(=O)N2	97H	2-(3-aminophenyl)-3~{h}-quinazolin-4-one
CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O)C[C@@]23C	97I	(3s,5r,6s,8r,9r,10r,12r,13r,14r,17s)-4,4,8,10,14-pentamethyl-17-[(2r)-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6,12-triol
O=C1NC(=Nc2ccccc12)c3ccc4n[nH]cc4c3	97K	2-(2~{h}-indazol-5-yl)-3~{h}-quinazolin-4-one
Cn1ncc(c2ccc3C(=O)NN=C(CN)c3c2)c1c4sc5ccccc5c4C#N	97L	(2m)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1h-pyrazol-5-yl}-1-benzothiophene-3-carbonitrile
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](O)CO	97M	(2r)-2,3-dihydroxypropyl (9z)-hexadec-9-enoate
CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO	97N	(2s)-2,3-dihydroxypropyl (9z)-hexadec-9-enoate
COc1ccc(cc1)c2[nH]nc3CCc4c(OC)c(OC)c(OC)cc4c23	97O	6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-2~{h}-benzo[e]indazole
Oc1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F	97Q	2,8-bis(trifluoromethyl)quinolin-4-ol
CCNC1=C(C)C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12	97S	2-chloranyl-4-[[4-(ethylamino)-1,3-dimethyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile
Oc1ccccc1c2oncc2	97T	2-(1,2-oxazol-5-yl)phenol
C[C@@H]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[C@@H](Cc3ccccc3)C(O)=O	97U	(2~{s})-2-[[(3~{r})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid
C[S](=O)(=O)c1cccc(NC(=O)N(Cc2ccc(cc2)C(=O)Nc3[nH]nnn3)c4ccc(cc4)C5CCCCC5)c1	97V	4-{[(4-cyclohexylphenyl){[3-(methylsulfonyl)phenyl]carbamoyl}amino]methyl}-n-(1h-tetrazol-5-yl)benzamide
Oc1ccnc2cc(ccc12)C(F)(F)F	97W	7-(trifluoromethyl)quinolin-4-ol
Cn1ncc(c2ccc3C(=O)NN=C(CN)c3c2)c1c4ccc5ccccc5c4C#N	97X	(2p)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1h-pyrazol-5-yl}naphthalene-1-carbonitrile
CC1(C)CC(C1)[C@@H](Nc2ccc(nc2)n3cnc(c3)C(F)(F)F)c4ccc(cc4)C(=O)NCCC(O)=O	97Y	n-{4-[(r)-(3,3-dimethylcyclobutyl)({6-[4-(trifluoromethyl)-1h-imidazol-1-yl]pyridin-3-yl}amino)methyl]benzene-1-carbonyl}-beta-alanine
O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCOCC4	97Z	2-[4-morpholin-4-yl]-3,4-dihydroquinazolin-4-one
C[C@@H]1CC(=O)Nc2ccccc2N1	98	(4r)-4-methyl-1,3,4,5-tetrahydro-2h-1,5-benzodiazepin-2-one
C[C@H](O)C(=O)N1CCN(CC1)Cc2sc3c(nc(nc3c2C)c4cnc(N)nc4)N5CCOCC5	980	(2s)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one
CCN1C(=O)C(=Cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc12)c5ccc(Cl)cc5Cl	981	6-(2,4-dichlorophenyl)-8-ethyl-2-{[3-fluoro-4-(piperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8h)-one
OC(=O)COc1c(sc2ncccc12)C(O)=O	982	3-(carboxymethoxy)thieno[2,3-b]pyridine-2-carboxylic acid
CC(C)[C@H](N[S](=O)(=O)C[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)[P@@](O)(=O)C[C@H](C(O)=O)c3cccc(CN)c3	983	(5s,9r,10r,12s)-12-[3-(aminomethyl)phenyl]-5-benzyl-10-hydroxy-9-isopropyl-3-oxo-1-phenyl-2-oxa-7-thia-4,8-diaza-10-phosphatridecan-13-oic acid 7,7,10-trioxide
CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c3ccnc(NC4CC4)n3)C5CCN(C)CC5	984	cyclopropyl-{4-[5-(3,4-dichlorophenyl)-2-[(1-methyl)-piperidin]-4-yl-3-propyl-3h-imidazol-4-yl]-pyrimidin-2-yl}amine
CN1CCCN(CC1)c2cncc(n2)c3cccc(\C=C\C(O)=O)c3	985	(2e)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid
C[C@@H]1CC(=O)Nc2ccccc2N1	986	(4r)-4-methyl-1,3,4,5-tetrahydro-2h-1,5-benzodiazepin-2-one
C[C@H](N1CC[C@H](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCC[C@H](N)C4	987	n-[(3s)-1-{(2s)-1-[(3s)-3-aminopiperidin-1-yl]-1-oxopropan-2-yl}-2-oxopyrrolidin-3-yl]-6-chloronaphthalene-2-sulfonamid e
[O-][N+](=O)c1cccc(c1)c2cc(Cc3ccncc3)cc4cccnc24	988	8-(3-nitrophenyl)-6-(pyridin-4-ylmethyl)quinoline
CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c3ccccc13)NC(C)=O	989	2-{[4-(2-acetylamino-2-pentylcarbamoyl-ethyl)-naphthalen-1-yl]-oxalyl-amino}-benzoic acid
Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncccn5)c3c2	98A	6-(1-methylpyrazol-4-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazine
C[C@H](N)c1ccccc1	98B	(1s)-1-phenylethanamine
COc1ccc(CNCC(=O)NCc2ccc(OC)cc2)cc1	98C	n,n~2~-bis[(4-methoxyphenyl)methyl]glycinamide
C[C@H](O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc23	98D	1-{6-[(1s)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3h-pyrazolo[3,4-d]pyrimidin-3-one
C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3cc(Cl)cc(NC(=O)c4cnc(C)nc4)c3C	98E	(s)-n-(5-chloro-3-((4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl)methyl)-2-methylphenyl)-2-methylpyrimidine-5-carboxamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5/C=C/[P](O)(=O)O[C@H]4[C@H]3F)n6cnc7c(N)ncnc67	98F	9-[(1r,6r,8r,13e,15r,17r,18r)-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,16-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadec-13-en-8-yl]purin-6-amine
C[C@@H](O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc23	98G	1-{6-[(1r)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3h-pyrazolo[3,4-d]pyrimidin-3-one
C[C@H](CC\C=C(C)\CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC3=O	98H	(5r,10s,13r,14r,17r)-17-((r,e)-7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,10,11,12,13,14,15,16,17-dodecahydro-3h-cyclopenta[a]phenanthrene-3,7(4h)-dione
CC(C)c1ccccc1[C@@H]2CCCN2C3CC4(CCN(CC4)c5ccc(C(=O)N[S](=O)(=O)c6ccc(NC[C@@H]7CC[C@@](C)(O)CC7)c(c6)[N](=O)=O)c(Oc8cnc9[nH]ccc9c8)c5)C3	98I	~{n}-[4-[(4-methyl-4-oxidanyl-cyclohexyl)methylamino]-3-nitro-phenyl]sulfonyl-4-[2-[(2~{s})-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1~{h}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
OCCC(=O)CC(O)=O	98J	5-hydroxy-3-oxopentanoic acid
Clc1[nH]c2ccccc2n1	98K	2-chloranyl-1~{h}-benzimidazole
Oc1cccc(CNc2nc(Cl)nc3scc(c4ccccc4)c23)c1	98L	3-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol
CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2Cl	98M	6-{[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3h-pyrazolo[3,4-d]pyrimidin-3-one
CC[S](=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(C[C@H]4CC[C@@H](CC4)C(F)(F)F)Cc3c2)nc1	98N	(s)-n-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-7-isopropyl-6-(((1r,4s)-4-(trifluoromethyl)cyclohexyl)methyl)-6,7-dihydro-5h-pyrrolo[3,4-b]pyridine-3-carboxamide
F[C@@H]1CN[C@@H](C1)C(=O)N[C@@H]2C[C@H](CNC(=O)c3ccc(cc3Cl)C#Cc4ccc(CN5CCOCC5)cc4)N(C2)C(=O)C6CC6	98O	(2s,4s)-n-((3r,5r)-5-((2-chloro-4-((4-(morpholinomethyl)phenyl)ethynyl)benzamido)methyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
C[n+]1ccc(Cl)c(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3)c1	98P	d-phenylalanyl-n-[(4-chloro-1-methylpyridinium-3-yl)methyl]-l-prolinamide
COc1cc2cc[nH]c2cc1C(F)(F)F	98Q	5-methoxy-6-(trifluoromethyl)-1~{h}-indole
CCCCCCCC=CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC/C=C/CCCCCCC	98R	[(2s)-2-[(e)-octadec-10-enoyl]oxy-3-oxidanyl-propyl] octadec-10-enoate
COC(=O)c1ccc(O)c(I)c1	98T	methyl 3-iodanyl-4-oxidanyl-benzoate
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](OC(C)=O)[C@@H]1O	98U	3-o-acetyl-6-deoxy-alpha-l-galactopyranose
COC(=O)c1cc(O)cc(c1)C(=O)OC	98W	dimethyl 5-oxidanylbenzene-1,3-dicarboxylate
C[C@@]1(O[C@H]2COC(=C[C@@H]2O1)C(O)=O)C(O)=O	98X	2,6-anhydro-4,5-o-[(1r)-1-carboxyethylidene]-3-deoxy-l-threo-hex-2-enonic acid
N#Cc1c[nH]c2ccccc12	98Z	1~{h}-indole-3-carbonitrile
COc1cccc(n1)c2cc(F)ccc2[C@H]3Cc4nc(N)nc(C)c4C(=O)N3	990	(7r)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6h)-one
NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)c3cccc(OC4CCCC4)c3[O-]	991	2-{5-[amino(iminio)methyl]-6-chloro-1h-indol-2-yl}-6-(cyclopentyloxy)benzenolate
Cn1ccc2cc(ccc12)c3cc4nc([nH]c4cc3Cl)Oc5ccc(C)c(c5)C(O)=O	992	5-[[6-chloranyl-5-(1-methylindol-5-yl)-1h-benzimidazol-2-yl]oxy]-2-methyl-benzoic acid
CNc1nccn1Cc2csc(C(=O)Nc3c(OC)cc(Cl)cc3C(=O)Nc4ccc(Cl)cn4)c2Cl	993	3-chloro-4-(2-methylamino-imidazol-1-ylmethyl)-thiophene-2-carboxylic acid [4-chloro-2-(5-chloro-pyridin-2-ylcarbamoyl)-6-methoxy-phenyl]-amide
COc1cc(Nc2ncnc(n2)c3cccnc3Nc4ccccc4)cc(OC)c1OC	994	4-(2-anilinopyridin-3-yl)-n-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CC(C)CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)N)C(=O)c1sccn1	995	4-methyl-pentanoic acid {1-[4-guanidino-1-(thiazole-2-carbonyl)-butylcarbamoyl]-2-methyl-propyl}-amide
CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]2CC(C)(C)Cc3nn(CC(C)(C)C)cc23	996	n-[(2s,3r)-4-{[(4s)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2h-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]2CCCc3ccccc23)Oc4ccccc4)C(C)(C)C	997	1-[3,3-dimethyl-2-(2-methylamino-propionylamino)-butyryl]-4-phenoxy-pyrrolidine-2-carboxylic acid(1,2,3,4-tetrahydro-naphthalen-1-yl)-amide
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]2CCCc3ccccc23)C(C)(C)C	998	n-methylalanyl-3-methylvalyl-n-(1,2,3,4-tetrahydronaphthalen-1-yl)prolinamide
N[C@H]([C@H](O)C(O)=O)C(O)=O	999	(3s)-3-hydroxy-d-aspartic acid
Cc1cc(c(C)cc1C(N)=O)C(=O)NC2C[C@H]3CC[C@@H](C2)N3c4ccc(cn4)C(=O)NCc5ccccc5	99A	n-{(3-endo)-8-[5-(benzylcarbamoyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2,5-dimethylbenzene-1,4-dicarboxamide
CC[C@@H](C)Nc1cc(c(C)cc1C(N)=O)C(=O)NC2C[C@H]3CC[C@@H](C2)N3c4ccc(cn4)C(=O)C5CC5	99B	5-[(2r)-butan-2-ylamino]-n-{(3-endo)-8-[5-(cyclopropylcarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2-methylbenzene-1,4-dicarboxamide
Cc1ccc(CC(\CO)=C/CO[P](O)(=O)O[P](O)(O)=O)cc1	99C	(2e)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydrogen diphosphate
CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2c(O)ccc3cccc(O)c23	99E	~{n}-[[2,8-bis(oxidanyl)naphthalen-1-yl]methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{h}-pyrrole-2-carboxamide
F[C@@H]1CN[C@@H](C1)C(=O)N[C@@H]2C[C@H](CNC(=O)c3ccc(C#Cc4ccc(CN5CCOCC5)cc4)c(F)c3)N(C2)C(=O)C6CC6	99I	(2s,4s)-n-((3r,5r)-1-(cyclopropanecarbonyl)-5-((3-fluoro-4-((4-(morpholinomethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)[C@H](O)C(F)(F)F)c4n3)cc2	99J	6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1s)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-yl}-1,2-dihydro-3h-pyrazolo[3,4-d]pyrimidin-3-one
[O-][N+](=O)c1cccnc1Nc2ncc(cc2Cl)C(F)(F)F	99K	3-chloranyl-~{n}-(3-nitropyridin-2-yl)-5-(trifluoromethyl)pyridin-2-amine
CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[C@@H](O)C4	99L	1-ethyl-6-[(3r)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one
CC(C)(O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(Nc4ccc(cc4)N5CCOCC5)nc23	99M	1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(morpholin-4-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3h-pyrazolo [3,4-d]pyrimidin-3-one
C[C@H](CCC(=O)NCc1ccc(OCCN2CCOCC2)cc1)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[S](O)(=O)=O	99N	[(3~{s},8~{s},9~{s},10~{r},13~{r},14~{s},17~{r})-10,13-dimethyl-17-[(2~{r})-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxidanylidene-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{h}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[C@H](O)C4	99O	1-ethyl-6-[(3s)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cccnc3	99P	d-phenylalanyl-n-(pyridin-3-ylmethyl)-l-prolinamide
CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[C@H](N)C4	99R	6-[(3s)-3-azanylpiperidin-1-yl]sulfonyl-1-ethyl-benzo[cd]indol-2-one
COC(=O)c1sc(cc1)c2cc(cc(c2)[C@@]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N	99S	methyl 5-{3-[(4s)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate
N[C@@H](CCC(=O)N[C@@H](CSCCC(O)=O)C(=O)NCC(O)=O)C(O)=O	99T	l-gamma-glutamyl-s-(2-carboxyethyl)-l-cysteinylglycine
CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCCC4	99U	1-ethyl-6-pyrrolidin-1-ylsulfonyl-benzo[cd]indol-2-one
CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2F	99V	6-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3h-pyrazolo[3,4-d]pyrimidin-3-one
CC(C)C[C@H](NC(=O)CNc1c(F)cc(F)cc1F)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N	99W	(s)-n-((s)-1-imino-3-((s)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(2-((2,4,6-trifluorophenyl)amino)acetamido)pentanamide
CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[C@@H]4CO	99X	1-ethyl-6-[(2r)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-benzo[cd]indol-2-one
N[C@H](Cc1ccc(cc1)C(O)=O)C(O)=O	99Y	4-carboxy-d-phenylalanine
Cc1ccccc1C(=O)c2sc(Nc3ccc(cc3)[S](N)(=O)=O)nc2N	99Z	4-{[4-amino-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)C(C)(C)C(=O)Nc3ccccc3)cc1	9A0	2-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-methyl-n-phenylpropanamide
F[C@@H]1CN[C@@H](C1)C(=O)N[C@@H]2C[C@H](CNC(=O)c3sc(cc3)C#Cc4ccccc4)N(C2)C(=O)C5CC5	9A1	(4s)-n-((3r,5r)-1-(cyclopropanecarbonyl)-5-((5-(phenylethynyl)thiophene-2-carboxamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
CC[C@@H](C)[C@@H]1N2[C@H](CN([C@@H](C)c3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F	9A2	(6s,9as)-6-[(2r)-butan-2-yl]-8-[(1s)-1-naphthalen-1-ylethyl]-4,7-bis(oxidanylidene)-n-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2h-pyrazino[1,2-a]pyrimidine-1-carboxamide
OO[C@]1(Cc2ccc(cc2)C(F)(F)F)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O	9A3	(2s)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-{[4-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyrazin-3(2h)-one
C\C=C/CO	9A4	(2z)-but-2-en-1-ol
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc3c4CCCCc4nc5cc(Cl)ccc35	9A5	(2~{s})-2-azanyl-~{n}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{h}-indol-3-yl)propanamide
CN1CCN(CC1)c2ccc3c(Nc4cc(C)[nH]n4)nc(/C=C/c5ccccc5)nc3c2	9A6	7-(4-methylpiperazin-1-yl)-n-(5-methyl-1h-pyrazol-3-yl)-2-[(e)-2-phenylethenyl]quinazolin-4-amine
C\C=C\CO	9A7	(2e)-but-2-en-1-ol
CC(C)Oc1ccc(cc1)C2=Nc3ccccc3C(=O)N2	9A8	2-(4-propan-2-yloxyphenyl)-3~{h}-quinazolin-4-one
CN(CCCC(=O)NO)CCNC(=O)c1ccccc1	9A9	n-(2-{[4-(hydroxyamino)-4-oxobutyl](methyl)amino}ethyl)benzamide
COc1ccc(C[C@@]2(O)NC(=S)NC2=O)c(OC)c1	9AA	(5s)-5-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-2-sulfanylideneimidazolidin-4-one
OC(=O)CCCCCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c12	9AB	8-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]octanoic acid
OC(=O)c1c2ccccc2nc3ccccc13	9AC	9-acridinecarbonyl
CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12	9AD	9-amino-(n-(2-dimethylamino)ethyl)acridine-4-carboxamide
CC(C)CCC[C@H](C)NC(C)C	9AE	(2~{s})-6-methyl-~{n}-propan-2-yl-heptan-2-amine
COC(=O)C1=C(C)NC(=C(C1c2cccc(NC(=O)NCCCN3CCC(CC3)c4cccc(OC)c4)c2)C(=O)OC)C	9AF	dimethyl 4-{3-[({3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl}carbamoyl)amino]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CNCc1ccc(Oc2ccccc2)cc1	9AG	n-methyl-1-(4-phenoxyphenyl)methanamine
CCCN(CCC)CCCC#N	9AH	4-(dipropylamino)butanenitrile
C=CCNC=S	9AI	n-prop-2-en-1-ylthioformamide
C[C@H]1CN(CCN1c2ccc(NC3=CC(=CN(C)C3=O)c4ccnc(N5CCn6c7CC(C)(C)Cc7cc6C5=O)c4CO)nc2)C8COC8	9AJ	2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2s)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2h-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6h)-one
CC(C)(N)CNCCO	9AK	n1-(2-hydroxyethyl)-2-methyl-1,2-propanediamine
CC[C@@H](NC(=O)[C@@H](O)[C@H](C)N)c1ccccc1	9AL	(2s,3s)-3-amino-2-hydroxy-n-[(1r)-1-phenylpropyl]butanamide
CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CN)C(O)=O	9AM	9-amino-2-deoxy-2,3-dehydro-n-acetyl-neuraminic acid
Oc1cccc(c1)C2=Nc3ccccc3C(=O)N2	9AN	2-(3-hydroxyphenyl)-3~{h}-quinazolin-4-one
CCC(=O)NCCNC(=O)N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c2ccccc2)C(=O)NCc3ccc(O)cc3	9AO	n~2~-(diphenylacetyl)-n-[(4-hydroxyphenyl)methyl]-n~5~-(n'-{[2-(propanoylamino)ethyl]carbamoyl}carbamimidoyl)-d-ornithinamide
Nc1cc2ccccc2c3ccccc13	9AP	9-aminophenanthrene
CCOc1ccc(cc1)C2=Nc3ccccc3C(=O)N2	9AQ	2-(4-ethoxyphenyl)-3~{h}-quinazolin-4-one
COc1c(O)ccc2c1cc(c3c(cc4OCOc4c23)C(O)=O)[N+]([O-])=O	9AR	9-hydroxy aristolochic acid
C[C@@H](O)[C@H](N)C(N)=O	9AT	(2s,3r)-2-amino-3-hydroxy-butanamide
CC(C)=CCCC(/C)=C/CCC(/C)=C/CC1=C(O)c2ccccc2OC1=O	9AU	4-oxidanyl-3-[(2~{e},6~{e})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one
O=C1NC(=Nc2ccccc12)c3ccc(cc3)c4ccccn4	9AW	2-(4-pyridin-2-ylphenyl)-3~{h}-quinazolin-4-one
C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC(/C)=C/CO[P](O)(=O)O[P](O)(O)=O	9AX	(2e)-3-methyl-5-[(1r,2s,8as)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
Cc1ccc(N)c(N)c1	9AY	4-methylbenzene-1,2-diamine
CC[C@@](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(N)cccc4nc3C2=C1	9AZ	(2s)-2-[1-amino-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(C)/[C@H]2OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N3CCN(CC3)C4CCCCCC4)\C=C\[C@@H]2C	9B0	[(2~{s},3~{s},4~{e},6~{s},7~{r},10~{r})-3,7-dimethyl-2-[(2~{e},4~{e},6~{r})-6-methyl-6-oxidanyl-7-[(2~{r},3~{r})-3-[(2~{r},3~{s})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
CN1C=C(C=C(Nc2ccncn2)C1=O)c3cccc(N4CCc5c6CC(C)(C)Cc6sc5C4=O)c3CO	9B1	2-[2-(hydroxymethyl)-3-{1-methyl-6-oxo-5-[(pyrimidin-4-yl)amino]-1,6-dihydropyridin-3-yl}phenyl]-6,6-dimethyl-3,4,6,7-tetrahydro-2h-cyclopenta[4,5]thieno[2,3-c]pyridin-1(5h)-one
O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCCCC4	9B2	2-(4-piperidin-1-ylphenyl)-3~{h}-quinazolin-4-one
Nc1ncc(C[C@H](C[SeH])C(O)=O)cc1Cl	9B3	(2~{s})-2-[(6-azanyl-5-chloranyl-pyridin-3-yl)methyl]-3-selanyl-propanoic acid
C[C@@H](O)COC[C@](CO)(COC[C@@H](C)OC[C@@H](C)O)COC[C@@H](C)OC[C@@H](C)O	9B4	(2r,5r,13r,16r)-9-(hydroxymethyl)-9-{[(2r)-2-hydroxypropoxy]methyl}-5,13-dimethyl-4,7,11,14-tetraoxaheptadecane-2,16-diol
C[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C	9B5	(2~{s},4~{r})-1-[(2~{s})-2-acetamidopropanoyl]-~{n}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
COc1nc2c(cc1c3c(C)onc3C)ncc4NC(=O)N(c5ccccc5OC(F)(F)F)c24	9B6	7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-(2-(trifluoromethoxy)phenyl)-1h-imidazo[4,5-c][1,5]naphthyridin-2(3h)-one
O[C@@H]1[C@@H]2O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[P](O)(=O)OC[C@H]2O[C@H]1n4cnc5C(=O)N=CNc45)n6cnc7C(=O)N=CNc67	9B7	3',3'-cdimp
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4COC4)C(C)(C)C)cc2	9B8	(2~{s},4~{r})-1-[(2~{s})-3,3-dimethyl-2-(oxetan-3-ylcarbonylamino)butanoyl]-~{n}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
COC[C@@H]1C[C@H]1C#CC#Cc2ccc(cc2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C4CC4)NC(=O)[C@@H]5C[C@H](F)CN5	9B9	(2s,4s)-n-((3r,5r)-1-(cyclopropanecarbonyl)-5-((4-(((1r,2r)-2-(methoxymethyl)cyclopropyl)buta-1,3-diyn-1-yl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
CC[C@@H]1NC(=O)[C@H](CCCNC(=N)NC)NC(=O)[C@@](C)(CCNC(=O)[C@H](NC1=O)c2ccccc2)NC(=O)C(C)C	9BA	n-{(3r,6s,9s,12r)-6-ethyl-12-methyl-9-[3-(n'-methylcarbamimidamido)propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetraazacyclotetradecan-12-yl}-2-methylpropanamide
N\C(NC(=O)O[C@H]1CC[C@@H](CC1)C(O)=O)=C/S	9BB	trans-4-({[(e)-1-amino-2-sulfanylethenyl]carbamoyl}oxy)cyclohexanecarboxylic acid
OC(=O)C1=CCCN(CCON=C(c2ccccc2)c3ccccc3)C1	9BC	1-(2-{[(diphenylmethylidene)amino]oxy}ethyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid
COCCOc1cc2ncc3c(N)nc(cc3c2cc1OC)n4ccnc4	9BD	2-(1h-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine
S=CNCc1ccccc1	9BE	n-benzylthioformamide
CC(=O)CCc1c[nH]c2ccccc12	9BF	4-(1~{h}-indol-3-yl)butan-2-one
NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O[P](O)(O)=O)n5cnc6c(N)ncnc56)c2N1	9BG	2',5'-gpap
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4CCC4)C(C)(C)C)cc2	9BH	(2~{s},4~{r})-1-[(2~{s})-2-(cyclobutylcarbonylamino)-3,3-dimethyl-butanoyl]-~{n}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CN(CCCC(=O)NO)CCC(=O)Nc1ccccc1	9BI	4-[(3-anilino-3-oxopropyl)(methyl)amino]-n-hydroxybutanamide
O[C@@H]([C@@H](O)N1C=CC(=O)NC1=O)[C@H]2CCO[P](O)(=O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]3CO[P](O)(=O)O2)N4C=CC(=O)NC4=O	9BJ	3',3'-cdump
CC(=O)NC1(CC1)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C	9BK	(2~{s},4~{r})-1-[(2~{s})-2-[(1-acetamidocyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{n}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
COC(=O)/C(C)=C/CC\C(C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O	9BL	methyl (2e,6e)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,6-dimethylocta-2,6-dienoate
COc1nc2c(Nc3ccccc3C(C)(C)C)c(cnc2cc1c4c(C)onc4C)C(O)=O	9BM	4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid
CC(=O)C1(CC1)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C	9BN	(2~{s},4~{r})-1-[(2~{s})-2-[(1-ethanoylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{n}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
C[C@H](OC(C)=O)/C(C)=C/CC\C(C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O	9BO	(2s,3e,7e)-9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl acetate
CC(C)C(=O)N[C@](C)(CCN)C(O)=O	9BP	4-amino-n-(2-methylpropanoyl)-d-isovaline
CC(C)=CCC/C(C)=C/CC\C(C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O	9BR	3-chloro-4,6-dihydroxy-2-methyl-5-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde
c1ccc(nc1)c2ncccn2	9BS	2-(pyridin-2-yl)pyrimidine
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CO)C(C)(C)C)cc2	9BT	(2~{s},4~{r})-1-[(2~{s})-3,3-dimethyl-2-(2-oxidanylethanoylamino)butanoyl]-~{n}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CC(C)C(=O)OC\C=C(/C)CC\C(C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O	9BU	(2e,6e)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethylocta-2,6-dien-1-yl 2-methylpropanoate
Oc1n2nnnc2nc3ccccc13	9BV	tetrazolo[5,1-b]quinazolin-9-ol
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4CC4)C(C)(C)C)cc2	9BW	(2~{s},4~{r})-1-[(2~{s})-2-(cyclopropylcarbonylamino)-3,3-dimethyl-butanoyl]-~{n}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CC(/CC\C=C(C)/C=C/C(=O)C(C)(C)O)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O	9BX	3-chloro-4,6-dihydroxy-5-[(2z,6z,8e)-11-hydroxy-3,7,11-trimethyl-10-oxododeca-2,6,8-trien-1-yl]-2-methylbenzaldehyde
OC(=O)Cn1c2ccccc2nc1c3cscn3	9BY	[2-(1,3-thiazol-4-yl)-1h-benzimidazol-1-yl]acetic acid
CC1(C)S[C@H]2CS[C@H](CS)N2[C@@H]1C(O)=O	9BZ	(3~{r},5~{r},7~{a}~{s})-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7~{a}-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
CC(C)(C)c1ccc(cc1)C2=CC=CN3CC[S](=O)(=O)N=C23	9C0	9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide
OC[C@H]1O[C@@H](O)[C@H](NC(=O)\C=C\CCl)[C@@H](O)[C@@H]1O	9C1	2-{[(2e)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-d-glucopyranose
NNC(=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	9C2	[(2~{r},3~{r},4~{s})-5-diazanyl-2,3,4-tris(oxidanyl)-5-oxidanylidene-pentyl] dihydrogen phosphate
CC(C)Oc1ccc(cc1)C2=CC=CN3CC[S](=O)(=O)N=C23	9C3	9-{4-[(propan-2-yl)oxy]phenyl}-3,4-dihydro-2h-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione
O[C@@H]1C[C@@](O)([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	9C4	(2s)-2-hydroxy-3-epiquinic acid
CN(CCO)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2	9C5	2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{h}-quinazolin-4-one
O=[S]1(=O)CCN2C=CC=C(c3ccc(Oc4ccccc4)cc3)C2=N1	9C6	9-(4-phenoxyphenyl)-3,4-dihydro-2h-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione
CCN(CC)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2	9C8	2-[4-(diethylamino)phenyl]-3~{h}-quinazolin-4-one
CN(C)\N=C/1CN(CC(=O)Nc2cccc(c2)c3cnn(C)c3)C(=O)[C@@H](CN/1)Cc4c(Cl)cccc4Cl	9C9	2-[(3z,6r)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxo-1,4-diazepan-1-yl]-n-[3-(1-methyl-1h-pyrazol-4-yl)phenyl]acetamide
[nH]1c2ccccc2c3ccccc13	9CA	9h-carbazole
CN(CCO)c1ccc(cc1)C2=Nc3cc(Cl)ccc3C(=O)N2	9CB	7-chloranyl-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{h}-quinazolin-4-one
C[C@@H]1CCC[C@@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1	9CC	(3r)-6,8-dihydroxy-3-{[(2s,6r)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1h-2-benzopyran-1-one
C\C=C\C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	9CD	2-{[(2e)-but-2-enoyl]amino}-2-deoxy-beta-d-glucopyranose
Nc1ccccc1C2=Nc3ccccc3C(=O)N2	9CE	2-(2-aminophenyl)-3~{h}-quinazolin-4-one
C[C@@H]1CCC[C@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1	9CF	(3s)-6,8-dihydroxy-3-{[(2r,6r)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1h-2-benzopyran-1-one
O=C1OCc2cccc3cccc1c23	9CG	1h,3h-naphtho[1,8-cd]pyran-1-one
CN1C(=O)N(C)c2nc(N3CCNCC3)n(Cc4oc(nn4)c5ccc(Cl)c(Cl)c5)c2C1=O	9CH	7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-yl-purine-2,6-dione
O[C@@H](CNCC1CCCCC1)CNC(=O)CC(c2ccccc2)c3ccccc3	9CI	n-[(2s)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-3,3-diphenyl-propanamide
COc1cccc(CC(=O)Nc2ccc(O)c(c2)c3cc(ccn3)C(O)=O)c1	9CJ	2-[5-[2-(3-methoxyphenyl)ethanoylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid
Nc1ccc(CNC(=O)NCC(=O)N2CCCN2c3ccccc3Br)cc1	9CK	1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-ethyl]urea
ClCc1ccccc1	9CL	(chloromethyl)benzene
CC1=C[C@H]([N@]2C[C@@H]1N(O[S](O)(=O)=O)C2=O)C(N)=O	9CM	(2s,5r)-4-methyl-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
O.[Co].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCO[C@@](c3ccccn3)(c4cccc(n4)c5ccccn5)c6cccc(n6)c7ccccn7	9CO	[cobr(appy)-biot]br
CC1=C[C@H](N(C[C@@H]1NO[S](O)(=O)=O)C=O)C(N)=O	9CP	(2s,5r)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide
CN(C)C(=O)Cc1ccc(cc1)c2nc(N)nc3ccccc23	9CQ	2-[4-(2-aminoquinazolin-4-yl)phenyl]-n,n-dimethyl-acetamide
CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(O)=O)C(C)(C)CCC1	9CR	(9cis)-retinoic acid
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	9CS	(1r,2s,3s,4r,6s)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-d-glucopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-d-glucopyranoside
CCC(=O)Nc1ccccc1C(=O)Nc2[nH]nc(CCc3cc(OC)cc(OC)c3)c2	9CT	~{n}-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1~{h}-pyrazol-5-yl]-2-(propanoylamino)benzamide
C[C@@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1	9CU	(3r)-6,8-dihydroxy-3-{[(2r,6r)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1h-2-benzopyran-1-one
CNC(=O)c1cnc(NC2CCN(CC2)c3ccccn3)c(NCc4ccc(F)c(Oc5ccccc5)c4)c1	9CV	5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{n}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide
C[C@H]([C@@H]1CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@H]3/C(CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C	9CW	(1~{r},3~{s},5~{z})-5-[(2~{e})-2-[(1~{r},3~{a}~{s},7~{a}~{r})-7~{a}-methyl-1-[(1~{s})-1-[(2~{s},5~{s})-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]ethyl]-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
C[C@H]1CCC[C@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1	9CX	(3s)-6,8-dihydroxy-3-{[(2r,6s)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1h-2-benzopyran-1-one
OC[C@H](Cc1ccccc1)NC(=O)c2ccc(cc2)c3ccncc3	9CY	n-[(2s)-1-hydroxy-3-phenylpropan-2-yl]-4-(pyridin-4-yl)benzamide
C[C@H]([C@@H]1CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@H]3/C(CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C	9CZ	(1~{r},3~{s},5~{z})-5-[(2~{e})-2-[(1~{r},3~{a}~{s},7~{a}~{r})-7~{a}-methyl-1-[(1~{s})-1-[(2~{s},5~{r})-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]ethyl]-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
CCCCCCCCNCc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1	9D0	n-({4-[(octylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
Oc1cccc(CN(CCN2CCCC2)c3sc4cc(ccc4n3)c5ccncc5)c1	9D1	3-({[6-(pyridin-4-yl)-1,3-benzothiazol-2-yl][2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenol
CCC(CO)(CO)CO	9D2	2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CCN(CC)Cc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1	9D3	n-({4-[(diethylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
Fc1cccc(CNc2sc3cc(ccc3n2)c4ccncc4)c1	9D4	n-[(3-fluorophenyl)methyl]-6-(pyridin-4-yl)-1,3-benzothiazol-2-amine
CN(CCO)c1ccc(cc1)[C@@H]2NC(=O)c3ccccc3N2	9D5	2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2,3-dihydro-1~{h}-quinazolin-4-one
CCN(Cc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1)C4CCCCC4	9D6	n-[(4-{[cyclohexyl(ethyl)amino]methyl}phenyl)methyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
OC(=O)c1ccc(cc1)C2=C3C=CC(=N3)C=C4C=CC5=C(c6ccccc6)C7=NC(=Cc8ccc2n8[Zn][N@]45)C=C7	9D7	[4-(15-phenylporphyrin-5-yl-kappa~4~n~21~,n~22~,n~23~,n~24~)benzoato(2-)]zinc
CCCN(Cc1ccccc1)C(=O)c2ccc(cc2)[S](=O)(=O)Nc3cccc(Cl)c3	9D8	4-[(3-chlorophenyl)sulfamoyl]-~{n}-(phenylmethyl)-~{n}-propyl-benzamide
NC1=Nc2c(CCCCC(F)(F)[P](O)(O)=O)c[nH]c2C(=O)N1	9D9	[5-(2-amino-4-oxo-4,5-dihydro-3h-pyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid
Nc1ncnc2cc[nH]c12	9DA	9-deazaadenine
Cn1cc(cn1)c2[nH]c3cc(NC(=O)[C@H](N)C4CCCCC4)cc5C(=O)NN=Cc2c35	9DB	(2~{r})-2-azanyl-2-cyclohexyl-~{n}-[2-(1-methylpyrazol-4-yl)-9-oxidanylidene-3,10,11-triazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13),11-pentaen-6-yl]ethanamide
OC[C@H](S)CS	9DC	(2s)-2,3-disulfanylpropan-1-ol
N[S](=O)(=O)c1ccc(N[S](=O)(=O)c2ccc(Br)cc2)cc1	9DE	4-[(4-bromophenyl)sulfonylamino]benzenesulfonamide
CC[C@H](C)[C@@H]1N2[C@H](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F	9DF	(6s,9as)-6-[(2s)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-n-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2h-pyrazino[1,2-a]pyrimidine-1-carboxamide
NC1=Nc2cc[nH]c2C(=O)N1	9DG	9-deazaguanine
CN(CC(=O)Nc1ccc(cc1)[S](N)(=O)=O)c2ccccc2	9DH	2-[methyl(phenyl)amino]-~{n}-(4-sulfamoylphenyl)ethanamide
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3C(=O)NC=Nc23	9DI	9-deazainosine
CN(c1ccccc1)c2ccc3[C@@H](CCCc3c2)CNc4cnccc4C(O)=O	9DJ	3-[({(1r)-6-[methyl(phenyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl}methyl)amino]pyridine-4-carboxylic acid
CC(C)(C(O)=O)C(=O)NCCc1c[nH]cn1	9DK	3-[2-(1~{h}-imidazol-4-yl)ethylamino]-2,2-dimethyl-3-oxidanylidene-propanoic acid
CN(CCCCC(=O)NO)CC(=O)Nc1ccccc1	9DL	5-[(2-anilino-2-oxoethyl)(methyl)amino]-n-hydroxypentanamide
CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](CC(N)=O)C(O)=O	9DN	dansyl-l-asparagine
COC[C@@H](O)c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C4CC4)NC(=O)[C@@H]5C[C@H](F)CN5	9DO	(2s,4s)-n-[(3r,5r)-1-cyclopropylcarbonyl-5-[[[4-[2-[4-[(1s)-2-methoxy-1-oxidanyl-ethyl]phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(n1)c3ccc4CN[C@@H](Cc4c3)C(O)=O	9DP	(3s)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]amino}-1h-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
N[C@@H](Cc1[nH]nnn1)C(O)=O	9DQ	(2~{s})-2-azanyl-3-(1~{h}-1,2,3,4-tetrazol-5-yl)propanoic acid
CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccncc3	9DR	6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
CN(C)c1cccc2c1cccc2[S](=O)(=O)N(C)CC(O)=O	9DS	dansyl-l-sarcosine
C[C@](N)(Cc1ccccc1F)C(O)=O	9DT	(2~{s})-2-azanyl-3-(2-fluorophenyl)-2-methyl-propanoic acid
C[C@@H](CS)C(=O)NCc1ccccc1	9DU	(2r)-2-methyl-n-(phenylmethyl)-3-sulfanyl-propanamide
CCc1cc(OC)ccc1c2ccc(C[C@H](N)C(O)=O)cc2	9DW	(2~{s})-2-azanyl-3-[4-(2-ethyl-4-methoxy-phenyl)phenyl]propanoic acid
N[C@@H](C[C@@]1(C[C@H]2OCC[C@@H](O)[C@H]2O1)C(O)=O)C(O)=O	9DX	(2r,3ar,7r,7ar)-2-[(2s)-2-amino-3-hydroxy-3-oxo-propyl]-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid
s1cc(nn1)c2ccncc2	9DY	4-(1,2,3-thiadiazol-4-yl)pyridine
Cc1cc(C)cc(CCC[C@H](N)C(N)=O)c1	9DZ	(2~{s})-2-azanyl-5-(3,5-dimethylphenyl)pentanamide
C[C@@H]1[C@@H](Sc2cccc3[nH]cc1c23)C(O)=O	9E0	(5~{s},6~{r})-5-methyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid
COc1ccc(cc1C(=O)Nc2cccc(n2)c3nncn3C(C)C)[S](N)(=O)=O	9E1	2-methoxy-n-{6-[4-(propan-2-yl)-4h-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide
Cc1n(CC(=O)Nc2ccc(cc2)[S](N)(=O)=O)nc(c1Cl)[N+]([O-])=O	9E2	2-(4-chloranyl-5-methyl-3-nitro-pyrazol-1-yl)-~{n}-(4-sulfamoylphenyl)ethanamide
Oc1ccc(Cn2cnc(F)c2)c3cccnc13	9E3	5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol
CNC(=O)c1ccc(OC)c(c1)C(=O)Nc2cccc(n2)c3nncn3C(C)C	9E4	4-methoxy-n~1~-methyl-n~3~-{6-[4-(propan-2-yl)-4h-1,2,4-triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide
Cc1ccc2c(C)c(oc2c1C)C(=O)NCc3ccc(cc3)[S](N)(=O)=O	9E5	3,6,7-trimethyl-~{n}-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide
OC(=O)c1csc(Cl)c1	9E6	5-chloro thiophene-3-carboxylic acid
N[C@@H](CCCCNCS)C(O)=O	9E7	n~6~-(sulfanylmethyl)-l-lysine
N[S](=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1	9E8	1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
OC(=O)c1sc(Cl)cc1	9E9	5-chloro thiophene-2-carboxylic acid
Cn1nc(COc2ccc(cc2)N3CCN(CC3)C(C)=O)c(c1C)c4cccc5c(CCCOc6cccc7ccccc67)c(n(Cc8cccnc8)c45)C(O)=O	9EA	7-(3-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-1,5-dimethyl-1h-pyrazol-4-yl)-3-{3-[(naphthalen-1-yl)oxy]propyl}-1-[(pyridin-3-yl)methyl]-1h-indole-2-carboxylic acid
C[C@@H](NC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O)c2ccccc2O	9EB	4-chloranyl-~{n}-[(1~{r})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide
C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]3O[C@@H]23)OC(=O)Nc4ccc(F)cc4c5sccc5	9EC	(1r,2r,4s,5s,7s)-7-({[4-fluoro-2-(thiophen-2-yl)phenyl]carbamoyl}oxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC/C=C/CCCCCCCC	9ED	[(2r)-2-[(e)-octadec-9-enoyl]oxy-3-[oxidanyl-[(1r,2r,3s,4r,5r,6s)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] (e)-octadec-9-enoate
NC(=O)CCCCC(N)=O	9EE	adipamide
CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	9EF	n-[2-(acetylamino)ethyl]-n~3~-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1	9EG	n-(4-chlorophenyl)-n'-(3,4-dichlorophenyl)urea
Nc1cncc(c1)C(=O)Nc2cccc3ccccc23	9EI	5-amino-n-(naphthalen-1-yl)pyridine-3-carboxamide
CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(nc23)c4sccc4)N5CC[C@H]5C(=O)NC	9EJ	n-[(2s)-2-(diethylamino)propyl]-2-[(2s)-2-(methylcarbamoyl)azetidin-1-yl]-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide
CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCC3)c4ccc(cc4)N5CCOCC5	9EK	~{n}-methyl-~{n}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-pyrrolidin-1-ylcarbonyl-2~{h}-indazole-5-carboxamide
COc1cc2c(ccc3O[C@@H]([C@@H](N)Cc23)c4cc(F)c(F)cc4F)cc1C#N	9EL	(2s,3r)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1h-naphtho[2,1-b]pyran-8-carbonitrile
CC(=O)N1CCN(c2cccc(c2)c3cc(c4ccnn4CC(F)(F)F)c5n3ncnc5N)C(=O)C1(C)C	9EM	4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1h-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCSCC3)c(F)c2	9EN	~{n}-[[(5~{s})-3-(3-fluoranyl-4-thiomorpholin-4-yl-phenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide
OC[C@@H](NC(=O)c1ccc2NC(=O)C(\c2c1)=C(/c3[nH]ccn3)c4ccccc4)c5ccccc5	9EO	(3z)-n-[(1s)-2-hydroxy-1-phenylethyl]-3-[(1h-imidazol-2-yl)(phenyl)methylidene]-2-oxo-2,3-dihydro-1h-indole-5-carboxamide
CC(=O)OCC1=C(N[C@H](SC1)[C@H](NC(=O)Cc2sccc2)C=O)C(O)=O	9EP	(2r)-5-[(acetyloxy)methyl]-2-{(1r)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
CC(=O)c1c(O)cccc1O	9EQ	1-[2,6-bis(oxidanyl)phenyl]ethanone
CC(C)c1cc(C(C)C)c(c2csc(n2)N(CCN(C)C)Cc3cccnc3)c(c1)C(C)C	9ER	n1,n1-dimethyl-n2-[(pyridin-3-yl)methyl]-n2-{4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl}ethane-1,2-diamine
CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)c(NC(=O)CC)c2	9ES	n-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-5-(4-ethylpiperazin-1-yl)phenyl}propanamide
CC(=O)OC[C@]1(C)Oc2c(C)cc3c([nH]c4cc(O)ccc34)c2C=C1	9ET	murrayamine-i
CN(C)C(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc34)c(F)c2)c5c(cccc15)C#C	9EU	4-ethynyl-3-{3-fluoro-4-[(2-methyl-1h-imidazo[4,5-c]pyridin-1-yl)methyl]benzene-1-carbonyl}-n,n-dimethyl-1h-indole-1-carboxamide
Cc1ncc(CO[P](O)(O)=O)c([C@H]2OC(=O)CN2CCCC[C@H](N)C(O)=O)c1O	9EV	6-[(2r)-2-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-5-oxo-1,3-oxazolidin-3-yl]-l-norleucine
Oc1noc2ccccc12	9EW	1,2-benzoxazol-3-ol
C[C@@H](CO)CS	9EX	(2s)-2-methyl-3-sulfanyl-propan-1-ol
COC(=O)Nc1ccc2c(NC(=O)CCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1	9EY	methyl [(7s)-7-({(2e)-3-[5-chloro-2-(1h-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
Cn1nc(cc1N)c2ccccc2	9EZ	2-methyl-5-phenyl-pyrazol-3-amine
NCCNCCN.NCCNCCN.NCCNCCN.[Pt][n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+]([Pt])cc4)c5ccc(cc5)c6cc[n+]([Pt])cc6	9F0	4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]-n,n-bis[4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]phenyl]aniline
COC(=O)Nc1ccc2c(NC(=O)C[C@@H](C)/C=C/C[C@H](NC(=O)c3c(F)cc(C)cc3F)c4[nH]c(Cl)c2n4)c1	9F1	methyl [(4r,5e,8s)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2h-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
CO/N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSC3=NC(=O)C(=O)NN3C)c4csc(N)n4	9F2	ceftriaxone
OC[C@H]1O[C@@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O2)[C@@H](O)[C@@H]1O	9F3	(2r,3's,4's,4ar,5'r,6r,7r,7as)-4a,5',6-tris(hydroxymethyl)spiro[3,6,7,7a-tetrahydrofuro[2,3-b][1,4]dioxine-2,2'-oxolane ]-3',4',7-triol
ONC(=O)[C@@H]1[C@@H]([C@H]1c2ccc(cc2)c3ncc(F)cn3)c4ccccc4	9F4	(1r,2r,3r)-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-n-oxidanyl-3-phenyl-cyclopropane-1-carboxamide
O[C@H](C(O)=O)c1cccc(Oc2ccccc2)c1	9F5	(2~{s})-2-oxidanyl-2-(3-phenoxyphenyl)ethanoic acid
Oc1ccccc1C(=O)/C=C/c2cccnc2	9F6	(2e)-1-(2-hydroxyphenyl)-3-(pyridin-3-yl)prop-2-en-1-one
CC[C@@H]1CCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2n3cnnn3)c4[nH]cc(n4)c5ccc(NC(=O)OC)cc5NC1=O	9F7	methyl [(3r,7s)-7-({(2e)-3-[5-chloro-2-(1h-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
Cc1cn(CCC(O)=O)c2ccccc12	9F8	3-(3-methylindol-1-yl)propanoic acid
COc1ccccc1C(=O)Nc2cc3N(C)C(=O)N(C)c3cc2N4CCCCC4	9F9	n-[1,3-dimethyl-2-oxo-6-(piperidin-1-yl)-2,3-dihydro-1h-benzimidazol-5-yl]-2-methoxybenzamide
COC(=O)Nc1ccc2c(NC(=O)C[C@@H](C)/C=C/C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1	9FA	methyl [(4r,5e,8s)-8-({(2e)-3-[5-chloro-2-(1h-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2h-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
N[C@@H]1CCC[C@@H]1C(O)=O	9FB	(1~{s},2~{r})-2-azanylcyclopentane-1-carboxylic acid
Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(cc2C(N)=O)C#N)c1	9FC	6-{[(1r,2s)-2-aminocyclohexyl]amino}-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide
COC(=O)Nc1ccc2c(NC(=O)C[C@@H](C)CCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1	9FD	methyl [(4s,8s)-8-({(2e)-3-[5-chloro-2-(1h-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2h-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
OC(=O)c1ccc2[nH]nc(Br)c2c1	9FE	3-bromanyl-1~{h}-indazole-5-carboxylic acid
O=Cc1[nH]c2ccccc2c1	9FF	1h-indole-2-carbaldehyde
Cn1c(ccc1c2ccc(O)cc2F)C#N	9FG	5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1h-pyrrole-2-carbonitrile
Cc1n(ncc1C(O)=O)c2ccccc2	9FH	5-methyl-1-phenyl-pyrazole-4-carboxylic acid
NC[C@H]1CCC[C@@H](CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)N4CCC5(CC4)C=Cc6ccccc56)C1	9FI	~{n}-[(2~{r})-1-[[(1~{r},3~{s})-3-(aminomethyl)cyclohexyl]methylamino]-3-(1~{h}-indol-3-yl)-1-oxidanylidene-propan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamide
COc1ccc2[C@@H](CCCc2c1)CNc3cnccc3C(O)=O	9FJ	3-({[(1r)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}amino)pyridine-4-carboxylic acid
N[S](=O)(=O)c1sc(cc1)c2cn(nn2)c3cccc4ccccc34	9FK	5-(1-naphthalen-1-yl-1,2,3-triazol-4-yl)thiophene-2-sulfonamide
C1c2ccccc2c3ccccc13	9FL	9h-fluorene
CCCCCCOCCOCCNC(=O)CN(C)[S](=O)(=O)c1ccc(NC)c2nonc12	9FM	n-{2-[2-(hexyloxy)ethoxy]ethyl}-n~2~-methyl-n~2~-{[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl}glycinamide
OC(=O)c1ccccc1C(=O)c2ccc(Cl)c(c2)[N+]([O-])=O	9FN	2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	9FO	3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-nonadecaoxanonapentacontane-1,59-diol
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O[S](=O)(=O)O[C@H]12	9FQ	(3~{a}~{s},4~{r},5~{s},6~{r},7~{r},7~{a}~{r})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol
CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3C[C@]2(C)C5=C(C(=O)OC5)C1=O	9FR	(6as,8ar,12as,12br,13ar)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,11,12,12a,12b,13,13a-decahydro-3h-benzo[a]furo[3,4-j]xanthene-3,4,10(1h,6ah)-trione
CC(C)n1nc(cc1C2[C@H]3CN(C[C@@H]23)C4COC4)c5cnc(N)c(c5)C(F)(F)F	9FS	5-{5-[(1r,5s,6r)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-(propan-2-yl)-1h-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
COc1ccc(cc1)[C@H]2CCC(=O)NC2=O	9FT	(3r)-3-(4-methoxyphenyl)piperidine-2,6-dione
CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@H]3C[C@]2(C)C5=C(C(=O)OC5)C1=O	9FU	(6as,8ar,12as,12br,13ar)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,12a,12b,13,13a-octahydro-3h-benzo[a]furo[3,4-j]xanthene-3,4,10(1h,6ah)-trione
CC(C)n1nc(cc1C2CCN(CC2)C3COC3)c4cnc(N)c(c4)C(F)(F)F	9FV	5-{5-[1-(oxetan-3-yl)piperidin-4-yl]-1-(propan-2-yl)-1h-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
C[C@H]1COC(=O)C2=C(N1)c3cc(Nc4ccnc(Cl)c4C#N)ccc3N(C)C2=O	9FW	2-chloranyl-4-[[(2s)-2,7-dimethyl-5,6-bis(oxidanylidene)-2,3-dihydro-1h-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
Fc1cccc(c1)C(=O)N/N=C/c2oc(Sc3ncccn3)cc2	9FX	3-fluoro-n'-[(e)-{5-[(pyrimidin-2-yl)sulfanyl]furan-2-yl}methylidene]benzohydrazide
Cc1cn(CCC[C@H](N)C(O)=O)nn1	9FZ	(2~{s})-2-azanyl-5-(4-methyl-1,2,3-triazol-1-yl)pentanoic acid
Nc1ccccc1c2cccc(O)c2O	9G0	2'-amino[1,1'-biphenyl]-2,3-diol
NC(=O)[C@H]1CN(CC[C@@H]1[P+](CCC(O)=O)(CCC(O)=O)CCC(O)=O)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	9G1	[(4~{s})-3-aminocarbonyl-1-[(2~{r},3~{r},4~{s},5~{r})-5-[[[[(2~{r},3~{r},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]piperidin-4-yl]-tris(3-hydroxy-3-oxopropyl)phosphanium
CCc1cn(CCC[C@H](N)C(O)=O)nn1	9G2	(2~{s})-2-azanyl-5-(4-ethyl-1,2,3-triazol-1-yl)pentanoic acid
Fc1cc2C(=O)N(CC(=O)C[C@@H]3CCCCN3)C=Nc2cc1Cl	9G3	7-chloro-6-fluoro-3-{2-oxo-3-[(2s)-piperidin-2-yl]propyl}quinazolin-4(3h)-one
CC(=O)NCc1ccc(cc1)N2N=C(C(N)=O)C(=CC2=O)Oc3ccc(Cl)cc3	9G4	1-{4-[(acetylamino)methyl]phenyl}-4-(4-chlorophenoxy)-6-oxo-1,6-dihydropyridazine-3-carboxamide
CN1CCCN(CC1)C(=O)c2cccc(c2)c3oc(cc3)\C=C4\C(=O)Nc5ccc(Cl)cc45	9G5	(3~{e})-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl]furan-2-yl]methylidene]-1~{h}-indol-2-one
COc1cc2ncnc(N3CCOCC3)c2cc1OCCNc4sc5ccccc5n4	9G6	n-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine
CCc1cccc(c1)c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]3CCCN(C3)C(=O)CC4CCNCC4	9G7	methyl [(4s)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3r)-1-[(piperidin-4-yl)acetyl]piperidin-3-yl}butyl]carbamate
C[C@H](Cc1ccc2OCOc2c1)[C@@H](C)Cc3ccc4OCOc4c3	9G9	5,5'-[(2r,3s)-2,3-dimethylbutane-1,4-diyl]bis(2h-1,3-benzodioxole)
Cc1ncn(n1)c2nc3n(cc2C)ncc3C(=O)N[C@@H](c4ccc(OC(F)(F)F)cc4)C(C)(C)O	9GA	n-{(1s)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl}-6-methyl-5-(3-methyl-1h-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CCCC(/C)=C/CO[P](O)(O)=O	9GB	[(~{e})-3-methylhex-2-enyl] dihydrogen phosphate
COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(Cc4ccccc4)cc3)cc12	9GC	2-[[1-methoxy-4-oxidanyl-7-[4-(phenylmethyl)phenoxy]isoquinolin-3-yl]carbonylamino]ethanoic acid
Nc1cc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)ccc1C(O)=O	9GD	2-azanyl-4-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sulfamoyl]phenyl]sulfonyl-(piperidin-4-ylmethyl)amino]methyl]benzoic acid
CC(C)CCCCCCCCC\C=C\C(O)=O	9GE	(~{e})-13-methyltetradec-2-enoic acid
CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1	9GF	2-[(1r,2r,5r)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
CCN(CC)c1sc2c(n1)c(C(O)=O)c(O)c(I)c2n3cccc3	9GH	2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid
CCC(=O)N(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)OCc3ccccc3)[C@@H](C)OC(C)(C)C	9GI	benzyl [(2s,3r)-3-tert-butoxy-1-{[(2s)-3-cyclohexyl-1-oxo-1-(2-{[(3s)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name)
COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc12)c3ccc(OC(F)(F)F)c(F)c3	9GJ	n-{(1s)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1h)-carboxamide
OC(=O)c1cc(OCCc2ccccc2)c(n3cccc3)c(I)c1O	9GK	3-iodanyl-2-oxidanyl-5-(2-phenylethoxy)-4-pyrrol-1-yl-benzoic acid
CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc3ccc(cc3)N4CCCCC4	9GL	5-chloro-3-ethyl-n-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1h-indole-2-carboxamide
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@@H]3O	9GM	2-amino-9-{5-o-[(s)-hydroxy{[(r)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-alpha-l-xylofuranosyl}-1,9-dihydro-6h-purin-6-one
CCCSc1cc(C(O)=O)c(O)c(I)c1n2cccc2	9GN	3-iodanyl-2-oxidanyl-5-propylsulfanyl-4-pyrrol-1-yl-benzoic acid
OC[C@H]1O[C@@H](NC(=O)CO)[C@H](O)[C@@H](O)[C@@H]1O	9GP	n-(hydroxyacetyl)-beta-d-glucopyranosylamine
CCCCOc1cc(C(O)=O)c(O)c(I)c1n2cccc2	9GQ	5-butoxy-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid
CN1C(=O)C2=C(N[C@H](CCO2)C3CC3)c4cc(Nc5ccnc(Cl)c5C#N)ccc14	9GR	2-chloranyl-4-[[(2r)-2-cyclopropyl-7-methyl-6-oxidanylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
CC[S](=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c4nc(ccc24)c5c(OC)ncnc5C6CC6)cc1	9GS	5'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-n-{[4-(ethylsulfonyl)phenyl]methyl}spiro[cyclopentane-1,3'-pyrrolo[3,2-b]pyridine]-1'(2'h)-carboxamide
OC(=O)c1cc(OCC=C)c(n2cccc2)c(I)c1O	9GT	3-iodanyl-2-oxidanyl-5-prop-2-enoxy-4-pyrrol-1-yl-benzoic acid
FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)n3ccnn3	9GU	(1h-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone
CN[S](=O)(=O)c1ccc(CNC(=O)c2cnc(OC)c3n(ncc23)c4ccc(F)cc4)cc1	9GV	1-(4-fluorophenyl)-7-methoxy-n-{[4-(methylsulfamoyl)phenyl]methyl}-1h-pyrazolo[3,4-c]pyridine-4-carboxamide
CCCOc1cc(C(O)=O)c(O)c(I)c1n2cccc2	9GW	3-iodanyl-2-oxidanyl-5-propoxy-4-pyrrol-1-yl-benzoic acid
COc1ccccc1N2CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3	9GX	2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3h)-one
CNC(=O)c1cccc(c1)c2ccc3N([C@@H](C)CN(C(=O)c4occc4)c3c2)C(C)=O	9GY	3-[(2s)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-6-yl]-n-methylbenzamide
OC(=O)c1cc(c2ccc(F)cc2)c(n3cccc3)c(I)c1O	9GZ	5-(4-fluorophenyl)-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid
OCc1cc(I)c(n2cccc2)c(I)c1O	9H2	6-(hydroxymethyl)-2,4-bis(iodanyl)-3-pyrrol-1-yl-phenol
O=C1NC(=NC2=C1CCCC2)N3CCC4(CC3)C(=O)Oc5ccccc45	9H3	1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-2h-spiro[1-benzofuran-3,4'-piperidin]-2-one
COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC(C)(C)C)nc2c1	9H4	tert-butyl [(2r,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
CN1CCN(CC1)C(=O)c2cc(I)c(n3cccc3)c(I)c2O	9H5	[3,5-bis(iodanyl)-2-oxidanyl-4-pyrrol-1-yl-phenyl]-(4-methylpiperazin-1-yl)methanone
CN1C(=O)C2(CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3)c5ccccc15	9H6	1-methyl-1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)spiro[indole-3,4'-piperidin]-2(1h)-one
CC(C)(C)OC(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)Oc4nc5ccccc5nc4c6sccc6)C(=O)N[S](=O)(=O)C7CC7	9H7	tert-butyl [(2r,6s,12z,13as,14ar,16as)-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-2-{[3-(thiophen-2-yl)quinoxalin-2-yl]oxy}-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
FC(F)(F)[S](=O)(=O)NC[C@@H]1CCCN1	9H8	1,1,1-tris(fluoranyl)-~{n}-[[(2~{s})-pyrrolidin-2-yl]methyl]methanesulfonamide
OCCN1CC2(CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3)c5c(F)cc(F)cc15	9H9	2-[4,6-difluoro-1-(2-hydroxyethyl)-1,2-dihydro-1'h-spiro[indole-3,4'-piperidin]-1'-yl]-5,6,7,8-tetrahydroquinazolin-4(3h)-one
C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)NN(CCC(N)=O)C(C)=O	9HA	benzyl [(2s,3r)-1-({(2s)-1-[2-acetyl-2-(3-amino-3-oxopropyl)hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)
COC(=O)CCC(=O)OC	9HB	dimethyl fumarate
Cc1ncc(CO[P]([O-])([O-])=O)c(CCC(=O)c2ccc(Br)cc2)c1O	9HC	[4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl phosphate
O=C1CCCN1CC[C@H](C[C@@H](C[C@@H](CCN2CCCC2=O)N3C=CCC3=O)N4CCCC4=O)N5CCCC5=O	9HD	1-[(3r,5s,7r)-1,5,7,9-tetrakis(2-oxopyrrolidin-1-yl)nonan-3-yl]-1,3-dihydro-2h-pyrrol-2-one
Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C5CCCC5	9HE	1-cyclopentyl-3-(1~{h}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
Cc1cc2c(cc1n3nnc4cc(ccc34)C(O)=O)C(C)(C)CCC2(C)C	9HF	1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid
COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N(C)C4CCCC4	9HG	n~2~-cyclopentyl-6,7-dimethoxy-n~2~-methyl-n~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
C[S](=O)(=O)Nc1ccccc1c2cccc3c2[nH]c4ccccc34	9HH	~{n}-[2-(9~{h}-carbazol-1-yl)phenyl]methanesulfonamide
CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c1[S](=O)(=O)Nc4ccc(cc4)C(N)=O	9HI	(3r,5r)-7-{3-[(4-carbamoylphenyl)sulfamoyl]-4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1h-pyrrol-1-yl}-3,5-dihydroxyheptanoic acid
CCCN(C)c1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1	9HJ	6,7-dimethoxy-n~2~-methyl-n~4~-(1-methylpiperidin-4-yl)-n~2~-propylquinazoline-2,4-diamine
N[S](=O)(=O)c1ccc(Cc2ccc(cc2)[N+]([O-])=O)cc1	9HK	4-[(4-nitrophenyl)methyl]benzenesulfonamide
Fc1cccc(c1)[C@@H]2C[C@H]2CNCCc3ccnc(n3)n4ccnc4	9HL	n-{[(1r,2r)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2-(1h-imidazol-1-yl)pyrimidin-4-yl]ethanamine
COc1ccc2n3c(C)nnc3[C@@H](N=C(c4ccc(Cl)cc4)c2c1)[C@@H](CC=C)C(=O)OC(C)(C)C	9HN	~{tert}-butyl (2~{r})-2-[(4~{s})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{h}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate
CCCCC\C=C/C=C/[C@@H](O)CCCCCCCC(O)=O	9HO	(9s,10e,12z)-9-hydroxyoctadeca-10,12-dienoic acid
Oc1ccc(cc1)c2cnc3ccc4ccncc4c3c2	9HP	9-(4-hydroxyphenyl)-2,7-phenanthroline
CCNC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14	9HQ	(2~{r})-2-[(4~{s})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{h}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{n}-ethyl-propanamide
CCc1cc(O)c(F)cc1c2cc(N[C@@H](C)CO)c3nc(NCCCCCN(C)C)ncc3c2	9HR	4-[2-[5-(dimethylamino)pentylamino]-8-[[(2~{s})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol
C[C@@H](CC(=O)N1CCC(O)(CC1)CN2C=Nc3cc(Cl)ccc3C2=O)c4ccccc4	9HS	7-chloro-3-({4-hydroxy-1-[(3s)-3-phenylbutanoyl]piperidin-4-yl}methyl)quinazolin-4(3h)-one
CCNC(=O)[C@H](CC)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14	9HT	(2~{r})-2-[(4~{s})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{h}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{n}-ethyl-butanamide
CC(=O)Oc1ccccc1[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O	9HU	2-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl]phenyl acetate
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)N(CC[P](O)(O)=O)[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	9HV	{2-[(2r,3r,4r,5r)-3-(alpha-d-glucopyranosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]ethyl}phosphonic acid
CCNC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14	9HW	(2~{r})-2-[(4~{s})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{h}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{n}-ethyl-propanamide
O=C1NC=Nc2cc[nH]c12	9HX	9-deazahypoxanthine
CN(C(C)=O)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N	9HY	n-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-n-methylacetamide
COC(=O)[C@H](CC=C)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14	9HZ	methyl (2~{r})-2-[(4~{s})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{h}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate
OC(=O)[C@H](CC(=O)N1C[C@@H]2CCCC[C@@H]2C1)Cc3ccccc3	9I0	(2s)-4-[(3ar,7as)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxidanylidene-2-(phenylmethyl)butanoic acid
CCc1cc(O)c(F)cc1c2cc(N[C@@H](C)CO)c3nc(N)ncc3c2	9I2	4-[2-azanyl-8-[[(2~{s})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol
Clc1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(Cl)c4)C3)c5cccnc25)cc1	9I3	3-[(3-chlorophenyl)methyl]-6-[(4-chlorophenyl)methyl]-2,4-dihydro-1h-pyrido[2,3-c][2,7]naphthyridin-5-one
Cc1ccc2oc(C#Cc3cccc(CN4CCN(CCNC(=O)c5cccc(c5)C#Cc6oc7ccc(C)cc7c6CC(O)=O)CC4)c3)c(CC(O)=O)c2c1	9I4	(2-{[3-({4-[2-(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzamido)ethyl]piperazin-1-yl}methyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid
COc1cc(cc2cnc(N)nc12)c3ccc(O)cc3	9I5	4-(2-azanyl-8-methoxy-quinazolin-6-yl)phenol
C[C@@H](O)[C@H](N)C(=O)N(CCCCCN1C=Nc2cc(Br)c(Cl)cc2C1=O)Cc3cccc(c3)c4ccc5C(=O)NCc5c4	9I6	(2s,3r)-2-azanyl-n-[5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl]-3-oxidanyl-n-[[3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)phenyl]methyl]butanamide
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N)C2(C)C	9I7	(1r,2s,5s)-n-{(1z,2s)-1-imino-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
COc1cc(cc2cnc(Nc3cnn(C)c3)nc12)c4ccc(O)cc4	9I8	4-[8-methoxy-2-[(1-methylpyrazol-4-yl)amino]quinazolin-6-yl]phenol
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O)c3cccc(c3)c4ccc(cc4)C(F)(F)F	9I9	(2s,3r)-2-azanyl-n-[(1r)-2-[3-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]propanoylamino]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-3-oxidanyl-butanamide
CN(C)C(=O)[C@H]1CSCc2c(cccc2c3cccc(c3)C(O)=O)C(=O)OC[C@@H](NC(=O)[C@@H]4CCCN4C(C)=O)C(=O)N1	9IB	3-[(5s,8r)-5-(dimethylcarbamoyl)-8-[[(2s)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCN1C=Nc2cc(Br)c(Cl)cc2C1=O)c3cccc(c3)c4ccccc4	9IC	(2s,3r)-2-azanyl-n-[(1r)-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)propanoylamino]-1-(3-phenylphenyl)ethyl]-3-oxidanyl-butanamide
Cn1cc(Nc2ncc(nc2C(N)=O)C3=CCC[C@H](C3)NC(=O)c4ccccc4)cn1	9ID	6-[(5r)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1h-pyrazol-4-yl)amino]pyrazine-2-carboxamide
C[C@H]1CCOC2=C(N1)c3cc(Nc4ccnc(Cl)c4C#N)ccc3N(C)C2=O	9IE	2-chloranyl-4-[[(2s)-2,7-dimethyl-6-oxidanylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc12	9IF	2-[[1-methoxy-4-oxidanyl-7-(4-phenoxyphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid
COc1cccc(c1)[C@@H](C)NCCCc2ccccc2Cl	9IG	3-(2-chlorophenyl)-n-[(1r)-1-(3-methoxyphenyl)ethyl]propan-1-amine
CN1C(=O)C2=C(N[C@@H](C3CC3)C(F)(F)CO2)c4cc(Nc5ccnc(Cl)c5C#N)ccc14	9IH	2-chloranyl-4-[[(2s)-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-6-oxidanylidene-2,4-dihydro-1h-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(cc3)c4ccccc4)cc12	9II	2-[[1-methoxy-4-oxidanyl-7-(4-phenylphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid
N[C@@H](Cc1ccccc1C#N)C(O)=O	9IJ	2-cyano-l-phenylalanine
[nH]1ccc2c1ncnc2Nc3ccc(Oc4ccccc4)cc3	9IK	~{n}-(4-phenoxyphenyl)-7~{h}-pyrrolo[2,3-d]pyrimidin-4-amine
COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4ccccc4)cc12	9IL	2-[[7-[2,6-dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
CC1(C)C(=O)N(Cc2c(F)cccc2Cl)c3cc(ccc13)C(=O)NCc4c(F)cc(F)cc4F	9IM	1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-n-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1h-indole-6-carboxamide
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cocc2)C(C)C)C(C)C	9IN	n-(3-furoyl)-d-valyl-l-valyl-n~1~-((1r,2z)-4-ethoxy-4-oxo-1-{[(3s)-2-oxopyrrolidin-3-yl]methyl}but-2-enyl)-d-leucinamide
COc1ccc(Nc2ncnc3[nH]ccc23)cc1	9IO	~{n}-(4-methoxyphenyl)-7~{h}-pyrrolo[2,3-d]pyrimidin-4-amine
COc1cncc(c1)c2cccc(CNc3cccnc3N)c2	9IP	n~3~-[3-(5-methoxypyridin-3-yl)benzyl]pyridine-2,3-diamine
CCOc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cc(C)cc(C)c4)cc12	9IQ	2-[[7-[4-(3,5-dimethylphenyl)carbonyl-2,6-dimethyl-phenoxy]-1-ethoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
CC(=C)[C@@H]1CCC(=CC1)C	9IR	(4r)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
COc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1	9IS	~{n}-[4-(4-methoxyphenoxy)phenyl]-7~{h}-pyrrolo[2,3-d]pyrimidin-4-amine
COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cccc(C)c4)cc12	9IT	2-[[7-[2,6-dimethyl-4-(3-methylphenyl)carbonyl-phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
CC(=C)[C@H]1CCC(=CC1)C	9IU	(4s)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
Clc1ccccc1Oc2ccc(Nc3ncnc4[nH]ccc34)cc2	9IV	~{n}-[4-(2-chloranylphenoxy)phenyl]-7~{h}-pyrrolo[2,3-d]pyrimidin-4-amine
CCOc1nc(c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cc(F)cc(OC)c4)cc12)C(=O)NCC(O)=O	9IW	2-[[1-ethoxy-7-[4-(3-fluoranyl-5-methoxy-phenyl)carbonyl-2,6-dimethyl-phenoxy]-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
CC(C)c1cc(O)c(C)cc1O	9IX	2-methyl-5-(propan-2-yl)benzene-1,4-diol
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)c2ccc(CNC(=O)Nc3ccc(cc3)[S](=O)(=O)c4ccccc4)cc2	9IY	[(2~{r},3~{s},4~{r},5~{s})-3,4-bis(oxidanyl)-5-[4-[[[4-(phenylsulfonyl)phenyl]carbamoylamino]methyl]phenyl]oxolan-2-yl]methyl dihydrogen phosphate
C(N(Cc1ccccn1)Cc2cccc(n2)c3ccccn3)c4ccccn4	9IZ	1-pyridin-2-yl-~{n}-(pyridin-2-ylmethyl)-~{n}-[(6-pyridin-2-ylpyridin-2-yl)methyl]methanamine
CC(C)c1nn(c2ccc(cc2C)C(N)=O)c3nccc(n4cnc(c4)c5cnn(C)c5)c13	9J0	3-methyl-4-{4-[4-(1-methyl-1h-pyrazol-4-yl)-1h-imidazol-1-yl]-3-(propan-2-yl)-1h-pyrazolo[3,4-b]pyridin-1-yl}benzamide
CCC(=O)N(C)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N	9J1	n-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-n-methylpropanamide
COC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14	9J2	methyl (2~{r})-2-[(4~{s})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{h}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CCOC(=O)CCC(O)=O	9J3	4-ethoxy-4-oxobutanoic acid
C[C@]1(N)CC[C@@H](Nc2c3cc(cn3ncc2C(N)=O)c4ccccc4)C1(C)C	9J4	4-{[(1r,3s)-3-amino-2,2,3-trimethylcyclopentyl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
CC[C@H]([C@@H]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14)C(=O)OC	9J5	methyl (2~{r})-2-[(4~{s})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{h}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
CCOC(=O)CCCCC(O)=O	9J6	6-ethoxy-6-oxohexanoic acid
CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(F)c3F)ccc12	9J7	1-(2,3-difluoro-4-methylphenyl)-n-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
CCNC(=O)[C@H](CC=C)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14	9J8	(2~{r})-2-[(4~{s})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{h}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{n}-ethyl-pent-4-enamide
CC(C)C1=CC(=O)[C@H](C)C=C1O	9J9	(6r)-4-hydroxy-6-methyl-3-(propan-2-yl)cyclohexa-2,4-dien-1-one
CC[S](=O)(=O)N1NCc2ccc(Oc3ccc(cc3\C=N\O)C(F)(F)F)cc2[B]1(O)O	9JA	(~{n}~{e})-~{n}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine
C[C@@H](O)COC[C@](CO)(COC[C@@H](C)O)COC[C@H](C)O	9JB	3-[(2~{r})-2-oxidanylpropoxy]-2-[[(2~{r})-2-oxidanylpropoxy]methyl]-2-[[(2~{s})-2-oxidanylpropoxy]methyl]propan-1-ol
NCc1cc(nc2c(N)cccc12)C(O)=O	9JC	4-(aminomethyl)-8-azanyl-quinoline-2-carbaldehyde
CCc1cccc(c1)c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]3CCCN(C3)C(=O)C[C@H](O)CN	9JD	methyl [(4s)-4-{(3r)-1-[(3s)-4-amino-3-hydroxybutanoyl]piperidin-3-yl}-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxybutyl]carbamate
OCCCCCO	9JE	pentane-1,5-diol
Oc1ccccc1[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O	9JF	n-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-2-hydroxybenzene-1-sulfonamide
CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCC#C)c2cn1)c3ccncc3	9JG	prop-2-ynyl ~{n}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate
NC(=O)c1ccc(Cc2ccccc2)cc1	9JH	4-benzylbenzamide
Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C@@](C)(N)c6ccc(F)cc6)c3c2	9JI	avapritinib
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O[B]6(O)OCc7ccc(Oc8ccc(cc8)C(F)(F)F)cc67	9JJ	[[(2~{r},3~{s},4~{r},5~{r})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3-oxidanyl-4-[[1-oxidanyl-6-[4-(trifluoromethyl)phenoxy]-3~{h}-2,1$l^{4}-benzoxaborol-1-yl]oxy]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Sc1ccccc1C(=O)Nc2ccccc2	9JK	~{n}-phenyl-2-sulfanyl-benzamide
CN(C)Cc1ccc(c(C)c1)c2cnc(NCc3c(F)ccc4OCCc34)n5cc(nc25)C#N	9JL	(4s)-8-{4-[(dimethylamino)methyl]-2-methylphenyl}-5-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}imidazo[1,2-c]pyrimidine-2-carbonitrile
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O[B]6(O)OCc7cc(Oc8ccc(cc8/C=N/O)C#N)ccc67	9JM	[[(2~{r},3~{s},4~{r},5~{r})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{e})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{h}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
NC[C@@H](NC(=O)c1scc(c1)c2c[nH]c3ncccc23)c4ccccc4	9JN	~{n}-[(1~{s})-2-azanyl-1-phenyl-ethyl]-4-(1~{h}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
CCC(=O)N[C@@H]1CC[C@H](CC1)N2C(=O)N(Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6ccccc6Cl	9JO	n-{trans-4-[3-(2-chlorophenyl)-7-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2h)-yl]cyclohexyl}propanamide
CN(C(=O)CF)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N	9JP	n-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-2-fluoro-n-methylacetamide
CN(c1ccc(F)c(O)c1)c2cccc(n2)c3cccc(O)c3F	9JQ	2-fluoranyl-3-[6-[(4-fluoranyl-3-oxidanyl-phenyl)-methyl-amino]pyridin-2-yl]phenol
CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1	9JR	4-azanyl-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
Cc1ccc(NC2=NSN=C(Nc3ccc(cc3)C(N)=O)C2=O)cc1O	9JS	4-({5-[(3-hydroxy-4-methylphenyl)amino]-4-oxo-4h-1,2,6-thiadiazin-3-yl}amino)benzamide
[SeH]c1ccccc1C(=O)Nc2ccccc2	9JT	n-phenyl-2-selanylbenzamide
Cc1c(nn(CCCCCO)c1c2ccccc2)C(=O)NC34CC5CC(CC(C5)C3)C4	9JU	n-(adamantan-1-yl)-1-(5-hydroxypentyl)-4-methyl-5-phenyl-1h-pyrazole-3-carboxamide
COc1cc(nc2c(N)cccc12)C(O)=O	9JV	8-azanyl-4-methoxy-quinoline-2-carboxylic acid
Oc1cc(ccc1F)C(=C)c2cccc(n2)c3cccc(O)c3F	9JW	2-fluoranyl-3-[6-[1-(4-fluoranyl-3-oxidanyl-phenyl)ethenyl]pyridin-2-yl]phenol
Clc1ccccc1c2cccc(c2)N3C[C@@H](CC3=O)N4CCN(CC4)C(=O)c5sccn5	9JX	(4r)-1-(2'-chloro[1,1'-biphenyl]-3-yl)-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
CC[S](=O)(=O)N1CCC[C@@H](C[C@@H](CO)Nc2nccn3c(cnc23)c4ccc(C)cc4)C1	9JY	(2s)-3-[(3s)-1-(ethylsulfonyl)piperidin-3-yl]-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}propan-1-ol
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CC[C@H](C)[C@H]2C(=O)Nc3ccccc3c4ncccn4	9JZ	(3s)-1-{(2s)-2-cyclohexyl-2-[(n-methyl-l-alanyl)amino]acetyl}-3-methyl-n-(2-pyrimidin-2-ylphenyl)-l-prolinamide
C[C@H](CCC(=O)C=C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C/3C[C@@H](O)C(=C)[C@H](O)C/3	9K0	(6r)-6-[(1r,3as,4e,7ar)-7a-methyl-4-[2-[(3r,5r)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]hept-1-en-3-one
Cc1ccc(cc1)c2cnc3n2ccnc3N[C@H](CO)Cc4cccnc4	9K1	(2s)-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}-3-(pyridin-3-yl)propan-1-ol
CN(C)Cc1n[nH]c2ccc(cc12)c3ccc(F)cc3C	9K2	1-[5-(4-fluoranyl-2-methyl-phenyl)-1~{h}-indazol-3-yl]-~{n},~{n}-dimethyl-methanamine
CCNCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O	9K3	1-{4-amino-2-[(ethylamino)methyl]-1h-imidazo[4,5-c]quinolin-1-yl}-2-methylpropan-2-ol
CC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CN1CCN(CC1)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F	9K4	2-{4-[(3r)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl}-n-(22-oxo-3,6,9,12,15,18-hexaoxa-21-azatricosan-1-yl)acetamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COC(=O)c4cccc(c4)[S](F)(=O)=O)[C@@H](O)[C@H]3O	9K5	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate
C[C@H]1CNCCCN1[S](=O)(=O)c2cccc3cnccc23	9K6	5-[[(2~{s})-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
CN(C(=O)CCl)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N	9K7	2-chloro-n-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-n-methylacetamide
CCc1ccc(cc1[S](F)(=O)=O)C(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	9K8	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 4-ethyl-3-fluorosulfonyl-benzoate
NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@H]4O[P](O)(=O)O[C@@H]34)c2N1	9K9	2-amino-9-[(2s,3ar,4r,6r,6ar)-2-hydroxy-6-(hydroxymethyl)-2-oxotetrahydro-2h-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-3,9-dihydro-6h-purin-6-one
Fc1ccc(CN2CCN(CCCn3ccnc3)CC2=O)cc1	9KB	1-[(4-fluorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one
Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(NC(=O)C=C)c4ccc(cc14)C#N	9KD	n-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)prop-2-enamide
Clc1ccc(CN2CCN(CCCn3ccnc3)CC2=O)cc1	9KE	1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one
CCOC(=O)[C@@H](C)c1cccc(c1)C(=O)c2ccccc2	9KF	ethyl (2s)-2-[3-(benzenecarbonyl)phenyl]propanoate
CN(C(=O)C=C)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N	9KG	n-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-n-methylprop-2-enamide
Cc1c(O)cc(O)nc1CC(O)=O	9KH	6-carboxy methyl-4-hydroxy-2-pyridinol
COC(=O)N[C@@](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6	9KI	methyl ~{n}-[(1~{s})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]carbamate
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)N(C[P](O)(O)=O)[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	9KJ	{[(2r,3r,4r,5r)-3-(alpha-d-glucopyranosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phosphonic acid
CCCC[C@H](NC)C(O)=O	9KK	n-methyl norleucine
C[C@H](C(O)=O)c1cccc(c1)C(=O)c2ccccc2	9KL	(2s)-2-[3-(benzenecarbonyl)phenyl]propanoic acid
CN1C(=O)N(Cc2cnc(Nc3ccc(nc3)N4CCN(CC4)C(C)=O)nc12)c5cc(NC(=O)c6cccc(c6)C(F)(F)F)ccc5C	9KO	n-{3-[7-{[6-(4-acetylpiperazin-1-yl)pyridin-3-yl]amino}-1-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3(2h)-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide
N[C@@H](CCCCN=C(\C=C\c1ccccc1C(O)=O)C(O)=O)C(O)=O	9KP	(e)-n~6~-[(2e)-1-carboxy-3-(2-carboxyphenyl)prop-2-en-1-ylidene]-l-lysine
c1ccc(cc1)c2nc3ccccc3c(n2)n4cnnc4	9KQ	2-phenyl-4-(1,2,4-triazol-4-yl)quinazoline
C/C=C/C(=O)CC[C@@H](C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C\3C[C@@H](O)C(=C)[C@H](O)C\3	9KR	(e,7r)-7-[(1r,3as,4e,7ar)-7a-methyl-4-[2-[(3r,5r)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]oct-2-en-4-one
CC(=O)Nc1ccccc1O	9KS	n-(2-hydroxyphenyl)acetamide
CN1C(=O)C(=O)N(C)c2ccccc12	9KT	1,4-dimethylquinoxaline-2,3-dione
OC(=O)C1=C(O)C(=O)NC(=N1)[C@@H]2CCCN2C(=O)COc3cccc4ccccc34	9KU	5-hydroxy-2-[(2s)-1-{[(naphthalen-1-yl)oxy]acetyl}pyrrolidin-2-yl]-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
O=C(NC1CCCCC1)[C@H](C2CCCCC2)n3c4ccccc4nc3c5sc(cc5)c6ccccc6	9KV	(2s)-n,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)-1h-benzimidazol-1-yl]acetamide
CN1C(=O)C(=O)N(C)c2cc(N3CCOCC3)c(N[S](=O)(=O)c4ccc5CCCCc5c4)cc12	9KW	~{n}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
C/C=C/C=C/C(=O)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)C(=C)[C@H](O)C/3	9KX	(2s)-2-[(1r,3as,4e,7ar)-7a-methyl-4-[2-[(3r,5r)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]oct-4,6-diene-3-one
OCc1ccc(cc1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5	9KY	(2s)-n,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1h-benzimidazol-1-yl}acetamide
CCOC(=O)c1c(C)nc2ccccc2c1C	9KZ	ethyl 2,4-dimethylquinoline-3-carboxylate
Cn1nc(C)cc1c2cnc(NCc3c(F)ccc4OCCc34)n5cc(nc25)C#N	9L0	(4r)-8-(1,3-dimethyl-1h-pyrazol-5-yl)-5-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}imidazo[1,2-c]pyrimidine-2-carbonitrile
C[C@H](CCC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C	9L1	5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c2[nH]cc(n2)c3ccccc3	9L2	(2~{r},3~{s},4~{r},5~{r},6~{r})-5-azanyl-2-(hydroxymethyl)-6-(4-phenyl-1~{h}-imidazol-2-yl)oxane-3,4-diol
Cc1c[n+](cnc1N)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	9L3	[(2r,3s,5r)-5-(4-azanyl-5-methyl-pyrimidin-1-ium-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(Cl)c1	9L4	3-chloro-4-({(2s)-2-[2-(4-chlorophenyl)-5,6-difluoro-1h-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid
CCN1C(=O)C(=Nc2cc(ccc12)C(=O)N[C@@H](C)c3cnn(C)c3C)C	9L5	~{n}-[(1~{s})-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-ethyl-3-methyl-2-oxidanylidene-quinoxaline-6-carboxamide
NCC1CC1	9L6	cyclopropylmethanamine
O=C(NC1CCCCC1)[C@H](C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5)C(=O)c6ccccc6	9L7	(2s)-2-{2-[4-(benzenecarbonyl)phenyl]-1h-benzimidazol-1-yl}-n,2-dicyclohexylacetamide
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c2[nH]nc(n2)c3ccc4ccccc4c3	9L8	(2~{r},3~{s},4~{r},5~{r},6~{r})-5-azanyl-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{h}-1,2,4-triazol-5-yl)oxane-3,4-diol
NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1)N	9L9	(2s)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1h-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid
OC(=O)c1ccc(OC[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)cc1	9LA	4-{(2s)-2-[2-(4-chlorophenyl)-5,6-difluoro-1h-benzimidazol-1-yl]-2-cyclohexylethoxy}benzoic acid
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c2[nH]c(nn2)c3ccccc3	9LB	(2~{r},3~{s},4~{r},5~{r},6~{r})-5-azanyl-2-(hydroxymethyl)-6-(5-phenyl-4~{h}-1,2,4-triazol-3-yl)oxane-3,4-diol
CC[C@@H]1C\C(=C\[C@@]2(C)[C@H](C)C[C@]23NC(=O)C(=C3O)C(=O)[C@]4(C)[C@H](C[C@H]1O)C=C[C@@H]5[C@@H](O)CCC[C@@H]45)C	9LC	 (4s,4as,6ar,8r,9r,11e,12ar,14as,17e,18ar,18br)-9-ethyl-4,8,19-trihydroxy-11,12a,13,18a-tetramethyl-2,3,4,4a,6a,7,8,9,10,12a,13,14,18a,18b-tetradecahydro-14a,17-(metheno)cyclobuta[b]naphtho[2,1-j][1]azacyclotetradecine-16,18(1h,15h)-dione
CCOC(=O)c1ccc(NC(=O)c2n(nc3CCN(Cc23)[S](=O)(=O)c4sccc4)c5ccccc5)cc1	9LD	ethyl 4-({2-phenyl-5-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-2h-pyrazolo[4,3-c]pyridine-3-carbonyl}amino)benzoate
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c2[nH]cc(n2)c3ccc4ccccc4c3	9LE	(2~{r},3~{s},4~{r},5~{r},6~{r})-5-azanyl-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1~{h}-imidazol-2-yl)oxane-3,4-diol
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)cc(OC(=O)CO)c4c3C2=O	9LF	(2s,12e,14e,16s,17s,18r,19r,20r,21s,22r,23s,24e)-21-(acetyloxy)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yl hydroxyacetate
Fc1ccccc1[S](=O)(=O)N2CCc3cc(n(Cc4ccccc4)c3C2)C(=O)NCc5ccccc5	9LG	n,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1h-pyrrolo[2,3-c]pyridine-2-carboxamide
CC(C)CCCCCCCCC/C=C/C(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C[C@@H](O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)O[C@H]1O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O	9LH	tunicamycin
Cc1[nH]c2cc(Cl)cc(Cl)c2c1CCN	9LI	2-(4,6-dichloro-2-methyl-1h-indol-3-yl)ethanamine
Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)Nc4ccccc4C#N)c2cc1F)c5ccc(Cl)cc5	9LJ	(2s)-2-[2-(4-chlorophenyl)-5,6-difluoro-1h-benzimidazol-1-yl]-n-(2-cyanophenyl)-2-cyclohexylacetamide
Cc1oc(c(C)n1)C(=O)Nc2ccc(Oc3ccc(Cl)cc3)nc2	9LK	~{n}-[6-(4-chloranylphenoxy)pyridin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
Oc1ccc(F)cc1[C@@H](N2Cc3ccccc3C2=O)C(=O)Nc4sccn4	9LL	(2r)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2h-isoindol-2-yl)-n-(1,3-thiazol-2-yl)acetamide
CC(C)NC(=O)n1c2CN(CCc2cc1c3ccccc3)[S](=O)(=O)c4sccc4	9LM	2-phenyl-n-(propan-2-yl)-6-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-1h-pyrrolo[2,3-c]pyridine-1-carboxamide
CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)N(C)Cc3cnn(c3)c4ccccc4	9LN	1-ethyl-~{n}-methyl-2,3-bis(oxidanylidene)-~{n}-[(1-phenylpyrazol-4-yl)methyl]-4~{h}-quinoxaline-6-carboxamide
NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(O)=O)C(=O)N1)N	9LO	4-[[2,4-bis(azanyl)-6-oxidanylidene-1h-pyrimidin-5-yl]carbamoylamino]benzoic acid
O[S](=O)(=O)O[C@@H]1CC[C@H](CC1)NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5	9LP	trans-4-({(2s)-2-[2-(4-chlorophenyl)-5,6-difluoro-1h-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate
OB(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34	9LQ	[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid
CC(C)=C1CCC(=CC1)C	9LR	1-methyl-4-(propan-2-ylidene)cyclohex-1-ene
Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)Nc4ccccc4F)c2cc1F)c5ccc(Cl)cc5	9LS	(2s)-2-[2-(4-chlorophenyl)-5,6-difluoro-1h-benzimidazol-1-yl]-2-cyclohexyl-n-(2-fluorophenyl)acetamide
CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)N[C@H](c3cccc(F)c3)c4nccn4C	9LT	1-ethyl-~{n}-[(~{r})-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-bis(oxidanylidene)-4~{h}-quinoxaline-6-carboxamide
Cc1cnc(n1Cc2ccccc2OCCCCCC(O)=O)c3ccc(cc3)c4occc4	9LU	6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1h-imidazol-1-yl}methyl)phenoxy]hexanoic acid
OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)[S](=O)(=O)c4ccccc4Cl)c5cc(Br)ccc25)cc1	9LV	4-({5-bromo-1'-[(2-chlorophenyl)sulfonyl]-2-oxospiro[indole-3,4'-piperidin]-1(2h)-yl}methyl)benzoic acid
CCO\N=C/c1ccc(OCC[C@@H](C)CCN2C=CN(C2=O)c3ccncc3)cc1	9LW	1-[5-[4-(ethoxyiminomethyl)phenoxy]-3-methyl-pentyl]-3-pyridin-4-yl-imidazol-2-one
COc1ccc(CNc2n3cc(F)ccc3nc2c4ccccc4O)cc1	9LX	2-(6-fluoro-3-{[(4-methoxyphenyl)methyl]amino}imidazo[1,2-a]pyridin-2-yl)phenol
Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c2cc1F)c5ccc(nc5)n6cccn6	9LY	(2s)-n,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1h-pyrazol-1-yl)pyridin-3-yl]-1h-benzimidazol-1-yl}acetamide
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c3ccc(CNC(=O)[C@@H](C[S](O)(=O)=O)NC(=O)[C@H](C[S](O)(=O)=O)NC(=O)c4ccc(F)nc4)cc3)C(O)=O)C(O)=O	9LZ	(2~{s})-2-[[(2~{s})-6-[[(2~{s})-2-[[4-[[[(2~{s})-2-[[(2~{r})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-3-sulfo-propanoyl]amino]-3-sulfo-propanoyl]amino]methyl]phenyl]carbonylamino]-3-naphthalen-2-yl-propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid
Fc1cccc2Oc3c(Cc4ccc5OCOc5c4)[nH]c(c6sccn6)c3C(=O)c12	9M0	3-[(2h-1,3-benzodioxol-5-yl)methyl]-8-fluoro-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2h)-one
CCOC(=O)[C@H]1CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c(F)c4	9M1	ethyl (5s)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C	9M2	1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{h}-indazol-3-yl]-~{n},~{n}-dimethyl-methanamine
Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc(N)nc(Nc4ccc(cc4)C(=O)N5CCOCC5)n3	9M3	n-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
CC(=O)Nc1cccc(c1)N([C@@H](C2CCCCC2)C(=O)NC3CCCCC3)C(=O)c4ccc(Cl)cc4	9M4	n-[3-(acetylamino)phenyl]-4-chloro-n-[(1s)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzamide
CC(C)(C)c1ccc(cc1)N([C@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)c4c[nH]cn4	9M5	~{n}-(4-~{tert}-butylphenyl)-~{n}-[(1~{s})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-1~{h}-imidazole-4-carboxamide
OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[C@@H]4C[C@@H]4c5ccccn5	9M6	2-[4-[4-cyclopentyl-3-[(1~{r},2~{s})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
Cc1onc(c2ccc(Cl)cc2Cl)c1C(=O)N(C3CCCCC3)C4CCCCC4	9M7	n,n-dicyclohexyl-3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CN(C)Cc1nn(C)c2ccc(cc12)c3cccc(F)c3OCCc4c(C)nn(C)c4C	9M8	1-[5-[3-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{n},~{n}-dimethyl-methanamine
NCc1cccc(OCc2ccc3ccc(N)nc3c2)c1	9M9	7-[[3-(aminomethyl)phenoxy]methyl]quinolin-2-amine
Cc1cccc2nc(c(Nc3c(C)cccc3C)n12)c4c(F)cccc4F	9MA	2-(2,6-difluorophenyl)-n-(2,6-dimethylphenyl)-5-methylimidazo[1,2-a]pyridin-3-amine
Oc1cc(Oc2cccc(n2)c3cccc(O)c3F)ccc1F	9MB	2-fluoranyl-3-[6-(4-fluoranyl-3-oxidanyl-phenoxy)pyridin-2-yl]phenol
OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[C@H]4C[C@H]4c5ccccn5	9MC	2-[4-[4-cyclopentyl-3-[(1~{s},2~{r})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
Fc1cc2nc(n([C@@H]([C@@H]3CCCCO3)C(=O)NC4CCCCC4)c2cc1Cl)c5ccc(Cl)cc5	9MD	(2s)-2-[6-chloro-2-(4-chlorophenyl)-5-fluoro-1h-benzimidazol-1-yl]-n-cyclohexyl-2-[(2s)-oxan-2-yl]acetamide
Oc1cc(ccc1F)C(=O)c2ccc3ccccc3n2	9ME	(4-fluoranyl-3-oxidanyl-phenyl)-quinolin-2-yl-methanone
COC(=O)Nc1c(C)cc(cc1C)N(CC#C)Cc2ccc(F)cc2	9MF	methyl n-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]-2,6-dimethyl-phenyl]carbamate
Cn1cnc2c(O)nc(N)nc12	9MG	9-methylguanine
NCC(=O)Nc1ccc2ccc(nc2c1)C(=O)c3ccc(F)c(O)c3	9MH	2-azanyl-~{n}-[2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinolin-7-yl]ethanamide
CC(C)C1=CC=C(C)CC1	9MI	1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene
NC(=O)n1nc(nc1N)c2occc2	9MJ	5-amino-3-(furan-2-yl)-1h-1,2,4-triazole-1-carboxamide
Cc1ccc2nc(ccc2c1)C(=O)c3ccc(F)c(O)c3	9MK	(4-fluoranyl-3-oxidanyl-phenyl)-(6-methylquinolin-2-yl)methanone
CCCCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO	9ML	2-[4-[4-pentyl-3-[(1~{s},2~{r})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
OC(=O)c1ccc(OC[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1	9MM	4-{(2s)-2-[2-(4-chlorophenyl)-5,6-difluoro-1h-benzimidazol-1-yl]-2-cyclohexylethoxy}-3-fluorobenzoic acid
N[C@@H](CCCCNC(=O)CCCCCBr)C(O)=O	9MN	(2~{s})-2-azanyl-6-(6-bromanylhexanoylamino)hexanoic acid
CO[C@H](c1ccccc1)c2nc3cc(F)c(F)cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5	9MP	(2s)-n,2-dicyclohexyl-2-{5,6-difluoro-2-[(r)-methoxy(phenyl)methyl]-1h-benzimidazol-1-yl}acetamide
NC(=N)N1CCC[C@@H](CNC(=O)C[C@H](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)Cc4ccccc4)C1	9MQ	{benzyl-[(s)-3-[((s)-1-carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-amino}-acetic acid
OC[C@H]1CNC[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	9MR	(3r,4r,5r)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-d-glucopyranoside
Cc1cc(Cl)ccc1OCc2nc3ccc(F)cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5	9MS	(2s)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1h-benzimidazol-1-yl}-n,2-dicyclohexylacetamide
CCCCc1c(C)nc2ccc(OC)cc2c1SCCC#N	9MT	3-(3-butyl-6-methoxy-2-methyl-quinolin-4-yl)sulfanylpropanenitrile
NC(=N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2ccccc2)N[S](=O)(=O)c3ccc4ccccc4c3)C1	9MU	(r)-n-((s)-1-carbamimidoyl-piperidin-3-ylmethyl)-2-(naphthalene-2-sulfonylamino)-3-phenyl-propionamide
OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)[S](=O)(=O)c4sccc4)c5cc(Br)ccc25)cc1	9MV	4-({5-bromo-2-oxo-1'-[(thiophen-2-yl)sulfonyl]spiro[indole-3,4'-piperidin]-1(2h)-yl}methyl)benzoic acid
COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(CC=C)cc1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc2ccc(cc2)c3ccncc3)C(C)(C)C	9MW	methyl [(2s)-1-(2-{(4r)-4-hydroxy-5-{[(2s)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}-2-[4-(pyridin-4-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CC(=O)NC[C@@H]2CCCN(C2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3	9MX	(r)-1-[(s)-3-[((s)-1-carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-4-methyl-piperidine-2-carboxylic acid
CO[C@H](c1ccccc1)c2nc3cc(F)c(F)cc3n2[C@@H](C4CCCCC4)C(=O)N[C@@H]5CC[C@@H](O)CC5	9MY	(2s)-2-cyclohexyl-2-{5,6-difluoro-2-[(r)-methoxy(phenyl)methyl]-1h-benzimidazol-1-yl}-n-(trans-4-hydroxycyclohexyl)acetamide
Oc1ccccc1/C=N/NC2=NC(=O)[C@H](CC(=O)Nc3cccc(c3)C(F)(F)F)S2	9MZ	2-{(5s)-2-[(2e)-2-(2-hydroxybenzylidene)hydrazinyl]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-n-[3-(trifluoromethyl)phenyl]acetamide
CC(C)(C)c1cc(cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[C@@H]3C[C@@H]3c4ccccn4	9N0	2-[4-[3-~{tert}-butyl-5-[(1~{r},2~{s})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
COc1ccc(c(OC)c1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5	9N1	(2s)-n,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1h-benzimidazol-1-yl]acetamide
Oc1cc(ccc1F)C(=O)c2ccc3ccc(cc3n2)C#N	9N2	2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinoline-7-carbonitrile
CC(C)(C)c1cc(CCc2ccccn2)cc(c1)c3ccc(cc3)[S](=O)(=O)CCO	9N3	2-[4-[3-~{tert}-butyl-5-(2-pyridin-2-ylethyl)phenyl]phenyl]sulfonylethanol
COc1ccc(c(OC)c1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)Nc5c(C)cccc5C	9N4	(2s)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1h-benzimidazol-1-yl]-n-(2,6-dimethylphenyl)acetamide
CO/N=C/C(C)(C)NC(=O)[C@H](OC)Oc1ccc2ncc(cc2c1)C#C	9N5	(2~{r})-2-(3-ethynylquinolin-6-yl)oxy-2-methoxy-~{n}-[(1~{e})-1-methoxyimino-2-methyl-propan-2-yl]ethanamide
CCN(C(C)C)C(=O)c1cc(F)ccc1Oc2nncnc2N3CCC4(CN(C4)[C@H](CCCN(C)CCOC)C(C)C)C3	9N6	n-ethyl-5-fluoro-2-{[5-(2-{(3r)-6-[(2-methoxyethyl)(methyl)amino]-2-methylhexan-3-yl}-2,6-diazaspiro[3.4]octan-6-yl)-1,2,4-triazin-6-yl]oxy}-n-(propan-2-yl)benzamide
OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(cc5)c6sccn6)cc1	9N7	4-{[(2s)-2-cyclohexyl-2-{5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]-1h-benzimidazol-1-yl}acetyl]amino}benzoic acid
Fc1cccc(Br)c1C(=O)c2c[nH]c(c2)C(=O)Nc3cccnc3	9N8	4-(2-bromanyl-6-fluoranyl-phenyl)carbonyl-~{n}-pyridin-3-yl-1~{h}-pyrrole-2-carboxamide
C\C=C\C#CC(=O)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3/C[C@@H](O)C(=C)[C@H](O)C3	9N9	(e,2s)-2-[(1r,3as,4e,7ar)-7a-methyl-4-[2-[(3r,5r)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]oct-6-en-4-yn-3-one
COc1ccc(c(OC)n1)c2nc3cc(F)c(F)cc3n2[C@@H](C4CCCCC4)C(=O)N[C@H]5CC[C@H](O)CC5	9NA	(2s)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5,6-difluoro-1h-benzimidazol-1-yl]-n-(trans-4-hydroxycyclohexyl)acetamide
CC(=O)c1ccc(NC(=O)CS)cc1	9NB	~{n}-(4-ethanoylphenyl)-2-sulfanyl-ethanamide
Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)Nc4ccccc4)c2cc1F)c5ccc(Cl)cc5	9ND	(2s)-2-[2-(4-chlorophenyl)-5,6-difluoro-1h-benzimidazol-1-yl]-2-cyclohexyl-n-phenylacetamide
CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](CCC(O)=O)C(O)=O	9NE	dansyl-l-glutamate
CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](Cc3ccccc3)C(O)=O	9NF	dansyl-l-phenylalanine
Brc1ccc2N(Cc3ccc(cc3)c4[nH]nnn4)C(=O)C5(CCN(CC5)[S](=O)(=O)c6sccc6)c2c1	9NG	5-bromo-1-{[4-(1h-tetrazol-5-yl)phenyl]methyl}-1'-(thiophene-2-sulfonyl)spiro[indole-3,4'-piperidin]-2(1h)-one
COc1nc(Nc2ccc(cc2)N3CCNCC3)ncc1C(=O)Nc4cc(ccc4C)C(=O)Nc5cccc(c5F)C(F)(F)F	9NH	n-[5-({[2-fluoro-3-(trifluoromethyl)phenyl]amino}carbonyl)-2-methylphenyl]-4-methoxy-2-[(4-piperazin-1-ylphenyl)amino]pyrimidine-5-carboxamide
CC(C)C1=CCC(=CC1)C	9NI	1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene
COc1ccc(c(OC)n1)c2nc3cc(F)ccc3n2[C@@H](C4CCCCC4)C(=O)N[C@H]5CC[C@@H](CC5)C(O)=O	9NJ	trans-4-({(2s)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5-fluoro-1h-benzimidazol-1-yl]acetyl}amino)cyclohexane-1-carboxylic acid
OC(=O)[C@H]1CCCCN1C(=O)[C@@H](CS)Cc2ccccc2	9NK	(2~{r})-1-[(2~{s})-2-(phenylmethyl)-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid
O[C@H](C(O)=O)C(F)(F)c1ccccc1	9NL	(2r)-3,3-difluoro-2-hydroxy-3-phenylpropanoic acid
Fc1ccc(cc1)/C=C/C(=O)N(C2CCCCC2)C(=O)NC3CCCCC3	9NM	(2e)-n-cyclohexyl-n-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide
NCc1ccnc(N)c1	9NN	4-(aminomethyl)pyridin-2-amine
OC(=O)C(O)(O)C(F)(F)c1ccccc1	9NO	3,3-difluoro-2,2-dihydroxy-3-phenylpropanoic acid
O=C(NC1CCCCC1)[C@H](C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5)c6[nH]nnn6	9NP	(2s)-n,2-dicyclohexyl-2-{2-[4-(1h-tetrazol-5-yl)phenyl]-1h-benzimidazol-1-yl}acetamide
CCC(=O)N1CC[C@@H](C1)Nc2ncnc3CCN(Cc23)c4cnc(OC)c(c4)C(F)(F)F	9NQ	leniolisib
CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](CCCNC(N)=N)C(O)=O	9NR	dansyl-l-arginine
OC(=O)CC[C@H]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCc4occc4)c2C(O)=O	9NS	(2s)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
O=C(C[NH+]1CCCCC1)Nc2ccc3OCOc3c2	9NT	~{n}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-yl-ethanamide
CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c2ccccc2)NC(=O)[C@@H](NC(=O)c3ccc(Cn4cccn4)cc3)[C@@H](C)OC(C)(C)C	9NU	(2s,4s)-n-methyl-4-[[(2s,3r)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(phenylcarbonyl)pyrrolidine-2-carboxamide
CCC[C@H](N[S](=O)(=O)c1cccc2c(cccc12)N(C)C)C(O)=O	9NV	dansyl-l-norvaline
Clc1ccc(Cl)c(c1)[S](=O)(=O)NCc2n[nH]nc2CNC3CCCCC3	9NW	2,5-bis(chloranyl)-~{n}-[[5-[(cyclohexylamino)methyl]-2~{h}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide
COc1cc(/C=N/n2c(SC)nnc2c3ccccc3)c(Br)cc1O	9NX	5-bromanyl-2-methoxy-4-[(e)-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	9NY	hexacosanoyl-coa
O[C@H](C(O)=O)C(F)(F)F	9O0	(2r)-3,3,3-trifluoro-2-hydroxypropanoic acid
CC(C)c1onc(c2ccccc2Cl)c1C(=O)N[C@H](C)c3ccc4ccccc4c3	9O1	3-(2-chlorophenyl)-n-[(1r)-1-(naphthalen-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-4-carboxamide
CCC(=O)Nc1cccc(c1)c2nc(NCCc3ccccc3)c4ccc(N)cc4n2	9O2	~{n}-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]propanamide
OC(=O)C(O)(O)C(F)(F)F	9O3	3,3,3-trifluoro-2,2-dihydroxypropanoic acid
Nc1ncnc2n(cnc12)[C@H]3C[C@H](CO3)O[P](O)(O)=O	9O4	(3r,5r)-5-(6-amino-9h-purin-9-yl)oxolan-3-yl dihydrogen phosphate
CC(=O)CCc1cccc(c1)c2nc(NCCc3ccccc3)c4ccc(N)cc4n2	9O5	4-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]butan-2-one
O[C@@H]([C@@H](F)c1ccccc1)C(O)=O	9O6	(2r,3s)-3-fluoro-2-hydroxy-3-phenylpropanoic acid
Nc1ncnc2n(cnc12)[C@@H]3OC[C@H](O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@H]3O	9O7	[(3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
CC(=O)OCc1n[nH]nc1CN[S](=O)(=O)c2ccccc2	9O8	[5-(phenylsulfonylaminomethyl)-2~{h}-1,2,3-triazol-4-yl]methyl ethanoate
Cc1cc2C=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C	9O9	1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2h)-yl)-5-o-phosphono-d-ribitol
O=[S](=O)(NCc1nn[nH]c1CNCc2ccccc2)c3ccccc3	9OB	~{n}-[[5-[[(phenylmethyl)amino]methyl]-1~{h}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N(C(=O)Cc4ccccc4)c2cc1C)C(=O)NC(=O)N3	9OC	1-deoxy-1-[7,8-dimethyl-2,4-dioxo-5-(phenylacetyl)-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2h)-yl]-5-o-phosphono-d-ribitol
CC(=O)CCCCC\C=C/C(O)=O	9OD	(2z)-9-oxodec-2-enoic acid
COc1cc(ccc1O)/C=C/2SC(=O)N=C/2N	9OE	(5~{z})-4-azanyl-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazol-2-one
COc1ccc2c(CC(C)(C)c3c(N)ncnc23)c1	9OF	8-methoxy-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-amine
Cc1cc(N)nc2cc(CNCCc3ccc(cc3)C#N)ccc12	9OG	4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)benzonitrile
CCCCC[C@H]1O[C@@H]1/C=C/[C@@H](O)CCCCCCCC(O)=O	9OH	(trans-12,13-epoxy)-9-hydroxy-10(e)-octadecenoic acid
NCc1cocn1	9OI	1,3-oxazol-4-ylmethanamine
Cc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N	9OJ	4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile
OC[C@H]1O[C@@](CO)(OCCc2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O	9OK	2-(3,4-dihydroxyphenyl)ethyl beta-d-fructofuranoside
CC1(C)Cc2cc(ccc2c3ncnc(N)c13)C(=C)C4CCNCC4	9OL	5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine
Cc1ccncc1CCCNCc2ccc3ccc(N)nc3c2	9OM	7-({[3-(4-methylpyridin-3-yl)propyl]amino}methyl)quinolin-2-amine
C[C@@H](CCC(O)=O)C(O)=O	9ON	(2~{s})-2-methylpentanedioic acid
CCN[C@@](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6	9OO	(1~{s})-~{n}-ethyl-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c3ccc(CNC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](CCC(O)=O)NC(=O)c4ccc(F)nc4)cc3)C(O)=O)C(O)=O	9OQ	(2~{s})-2-[[(2~{s})-6-[[(2~{s})-2-[[4-[[[(2~{r})-2-[[(2~{r})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]methyl]phenyl]carbonylamino]-3-naphthalen-2-yl-propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N(C(=O)CC(O)=O)c2cc1C)C(=O)NC(=O)N3	9OR	3-[7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2s,3s,4r)-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1h-benzo[g]pteridin-5-yl]-3-oxidanylidene-propanoic acid
COc1ccncc1CCCNCc2ccc3ccc(N)nc3c2	9OS	7-({[3-(4-methoxypyridin-3-yl)propyl]amino}methyl)quinolin-2-amine
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c3ccc(CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)c4ccc(F)nc4)cc3)C(O)=O)C(O)=O	9OT	(2~{s})-2-[[(2~{s})-6-[[(2~{s})-2-[[4-[[[(2~{s})-2-[[(2~{s})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]methyl]phenyl]carbonylamino]-3-naphthalen-2-yl-propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N(C(=O)c4ccccc4)c2cc1C)C(=O)NC(=O)N3	9OU	1-[5-(benzenecarbonyl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2h)-yl]-1-deoxy-5-o-phosphono-d-ribitol
N[C@@H](C[SeH])C(N)=O	9OW	3-selanyl-l-alaninamide
C1CNCCOC1	9OX	1,4-oxazepane
COc1cc(CNC(=O)C2CC3(C2)CN(C3)[C@H](C)c4cccc5ccccc45)ccn1	9OZ	n-[(2-methoxypyridin-4-yl)methyl]-2-[(1r)-1-(naphthalen-1-yl)ethyl]-2-azaspiro[3.3]heptane-6-carboxamide
CN(C)C(=O)[C@H]1CSCc2c(cccc2c3ccc(cc3)C(O)=O)C(=O)OC[C@@H](NC(=O)[C@@H]4CCCN4C(C)=O)C(=O)N1	9P0	4-[(5s,8r)-5-(dimethylcarbamoyl)-8-[[(2s)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid
CN(C)c1ccc(CNCc2ccc3ccc(N)nc3c2)cc1	9P1	7-[({[4-(dimethylamino)phenyl]methyl}amino)methyl]quinolin-2-amine
CCCCn1c(CN(Cc2ccc3OCOc3c2)Cc4ccc5OCOc5c4)c(nc1c6ccccc6)c7ccccc7	9P2	1-(1,3-benzodioxol-5-yl)-~{n}-(1,3-benzodioxol-5-ylmethyl)-~{n}-[(3-butyl-2,5-diphenyl-imidazol-4-yl)methyl]methanamine
CC(=O)[N@+]12O[C@]13C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c4cc(C)c(C)cc24	9P3	1-[(1ar,11r)-11-acetyl-8,9-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]oxazireno[3,2-e]pteridin-11-ium-6(2h)-yl]-1-deoxy-5-o-phosphono-d-ribitol
Nc1ccc2ccc(CNCCCc3cncc(F)c3)cc2n1	9P4	7-({[3-(5-fluoropyridin-3-yl)propyl]amino}methyl)quinolin-2-amine
C[S](=O)(=O)c1ccc([C@@H](O)C2[C@H](O)CCC[C@H]2O)c(Cl)c1OCCC3OCCO3	9P5	(1r,3r)-2-[(s)-[2-chloranyl-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonyl-phenyl]-oxidanyl-methyl]cyclohexane-1,3-diol
COc1ccc(cc1)c2n(ncc2c3scc(CC(=O)NCC4CCOCC4)n3)C(C)(C)C	9P6	2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{n}-(oxan-4-ylmethyl)ethanamide
Cc1cc(CCNCc2ccc3ccc(N)nc3c2)ccc1C#N	9P7	4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@H]3O)n4cc(COCc5ccccn5)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	9P8	(2~{r},3~{s},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-[(2~{r},3~{r},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-[(2~{r},3~{r},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(pyridin-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N(C(=O)C[C@@](O)(CF)C(O)=O)c2cc1C)C(=O)NC(=O)N3	9P9	1-{5-[(3s)-3-carboxy-4-fluoro-3-hydroxybutanoyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2h)-yl}-1-deoxy-5-o-phosphono-d-ribitol
CC(C)C[C@H](CNC(=O)CCCCN)Cc1ccc2OCOc2c1C(O)=O	9PA	5-[(2s)-2-{[(5-aminopentanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@H]3O)n4cc(COCc5ccc6ccccc6c5)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	9PB	(2~{r},3~{s},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-[(2~{r},3~{r},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-[(2~{r},3~{r},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-6-[4-(naphthalen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
NC(=O)c1c(F)ccc(OCc2sc3ncc(Cl)cc3n2)c1F	9PC	3-[(6-chloro[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzamide
CCCCCCCCCCCC[P](C)(C)=O	9PD	dodecyldimethylphosphine oxide
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P@](O)(=O)OCCN	9PE	(1r)-2-{[(s)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N([C@@H](O)CF)c2cc1C)C(=O)NC(=O)N3	9PF	1-deoxy-1-{5-[(1s)-2-fluoro-1-hydroxyethyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2h)-yl}-5-o-phosphono-d-ribitol
OC[C@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O	9PG	4-nitrophenyl alpha-d-galactopyranoside
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@H]3O)n4cc(COCc5ccccc5)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	9PH	(2~{r},3~{s},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-[(2~{r},3~{r},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-[(2~{r},3~{r},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(phenylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O	9PI	bis[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate
CC1=NC(=O)C(=C[C@H]1CN2C=NC(=C(Oc3cc(cc(C#N)c3C)C(F)F)C2=O)C(F)(F)C(F)F)F	9PJ	5-(difluoromethyl)-3-{[1-{[(3s)-5-fluoro-2-methyl-6-oxo-3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylbenzonitrile
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@H]3O)n4cc(COCc5sccc5)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	9PK	(2~{r},3~{s},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-[(2~{r},3~{r},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-[(2~{r},3~{r},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
CC[C@H]1[C@H](COC1=O)Cc2cncn2C	9PL	(3s,4r)-3-ethyl-4-[(1-methyl-1h-imidazol-5-yl)methyl]dihydrofuran-2(3h)-one
Nc1ccc2ccc(CNCCc3ccc(C#N)c(Cl)c3)cc2n1	9PM	4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-chlorobenzonitrile
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@H]3O)n4cc(CCC[n+]5ccccc5)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	9PN	(2~{r},3~{s},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-[(2~{r},3~{r},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-[(2~{r},3~{r},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-pyridin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
[O-][n+]1ccccc1	9PO	pyridine-n-oxide
C[C@@H](Cn1cnc2c(N)nc(N)nc12)OC[P]([O-])([O-])=O	9PP	2,6-diamino-(s)-9-[2-(phosphonomethoxy)propyl]purine
OCc1ccc2ccccc2c1c3ccc(cc3)C(=O)NCCN4CCOCC4	9PQ	4-[2-(hydroxymethyl)naphthalen-1-yl]-n-[2-(morpholin-4-yl)ethyl]benzamide
CNC(=O)[C@@H]1CCCN1	9PR	n-methyl-l-prolinamide
Oc1ccc(\C=C\c2ccc3ccccc3c2)cc1O	9PS	4-[(~{e})-2-naphthalen-2-ylethenyl]benzene-1,2-diol
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@H]3O)n4cc(CCC[n+]5cccc6ccccc56)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	9PT	(2~{r},3~{s},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-[(2~{r},3~{r},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-[(2~{r},3~{r},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H](CS)C(O)=O)c1O	9PV	(2~{s})-2-[(~{e})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-propanoic acid
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@H]3O)n4cc(COCc5ccc(cc5)[N+]([O-])=O)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	9PW	(2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6r)-2-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-{[(4-nitrophenyl)methoxy]methyl}-1h-1,2,3-triazol-1-yl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
COC(=O)OO[C@@]12Nc3cc(C)c(C)cc3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C1=NC(=O)NC2=O	9PX	1-deoxy-1-[(4as)-4a-[(methoxycarbonyl)peroxy]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2h)-yl]-5-o-phosphono-d-ribitol
C[C@H]1C(=O)[C@@H](O)[C@H](O)C[C@]1(O)C(O)=O	9PY	(2r)-2-methyl-3-dehydroquinic acid
Cc1cc2c(cc1C)[n+](c3C(=O)NC(=O)Nc3[n+]2C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)[C@@](O)(C(N)=O)c4ccccc4	9Q0	1-{5-[(1s)-2-amino-1-hydroxy-2-oxo-1-phenylethyl]-7,8-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridine-5,10-diium-10-yl}-1-deoxy-5-o-phosphono-d-ribitol
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cccc(F)c4)[C@H](O)[C@@H](OCC5=Cc6c(F)c(F)ccc6OC5=O)[C@H]1O	9Q5	5,6-bis(fluoranyl)-3-[[(2~{s},3~{r},4~{s},5~{s},6~{r})-2-[(2~{s},3~{r},4~{s},5~{r},6~{r})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one
Cc1cc2N[C@@]3(O)C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C	9Q6	1-deoxy-1-[(4as)-4a-hydroxy-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2h)-yl]-5-o-phosphono-d-ribitol
O[Ru](O)(O)(C#[O+])(C#[O+])C#[O+]	9Q8	tris(oxidaniumylidynemethyl)-tris(oxidanyl)ruthenium
C[C@@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC[C@H](F)C4	9Q9	1-cyclopentyl-6-({(2r)-1-[(3s)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl}amino)-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
OC1(CCN(CC1)C(=O)CCc2ccccc2)CN3C=Nc4cc(Cl)ccc4C3=O	9QA	7-chloro-3-{[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl}quinazolin-4(3h)-one
[OH2+][Ru]([OH2+])(Cl)(C#[O+])(C#[O+])C#[O+]	9QB	chloranyl-bis(oxidaniumyl)-tris(oxidaniumylidynemethyl)ruthenium
NC1=Nc2[nH]nnc2C(=O)N1	9QC	5-azanyl-3,6-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
C[C@H](CC(=O)N1CCC(O)(CC1)CN2C=Nc3cc(NC(=O)CCN4CCN(C)CC4)ccc3C2=O)c5ccccc5	9QD	n-[3-({4-hydroxy-1-[(3r)-3-phenylbutanoyl]piperidin-4-yl}methyl)-4-oxo-3,4-dihydroquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide
Cc1cc2N[C@@]3(OO)C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C	9QF	[(2~{r},3~{s},4~{s})-5-[(4~{a}~{s})-4~{a}-(dioxidanyl)-7,8-dimethyl-2,4-bis(oxidanylidene)-5~{h}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H](C)C(O)=O)[C@H]1O	9QG	methyl 3-o-[(1r)-1-carboxyethyl]-beta-d-galactopyranoside
Cc1c(OC2=C(N=CN(CC3=CC(=CNC3=O)F)C2=O)C(F)(F)C(F)F)cc(cc1C#N)C(F)F	9QI	5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile
Cc1ncc(CO[P](O)(O)=O)c(C[C@@H]2C[C@@H](CC2=N)C(O)=O)c1O	9QJ	(1s,3s,4e)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid
OC(=O)c1cc(nc2ccccc12)c3cccc(F)c3	9QK	2-(3-fluorophenyl)quinoline-4-carboxylic acid
CN1NC(=C(C1=O)C(=O)c2ccc(cc2[N+]([O-])=O)N3CCCCC3)c4ccccc4	9QL	2-methyl-4-(2-nitro-4-piperidin-1-yl-phenyl)carbonyl-5-phenyl-1h-pyrazol-3-one
CN1CCN(CC1)C2=Nc3c(F)cccc3C(=O)N2c4ccc(Oc5ccc(F)cc5)cc4	9QM	8-fluoranyl-3-[4-(4-fluoranylphenoxy)phenyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-one
OC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4	9QN	(1~{s},5~{s},6~{r})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CCc1nc(N)nc(N)c1OCCCOc2cccc(c2)c3c(N)nc(N)nc3CC	9QO	5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
CC1=C2[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]3(C)[C@H]4[C@H](CC(N)=O)[C@@](C)(CCC(=O)NCCO[P](O)(=O)O[C@H]5[C@@H](O)[C@H](O[C@@H]5CO)n6cnc7ccc(O)cc67)C8=[N@@+]4[Co]9([N@]23)[N@+]%10=C1[C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C%10=CC%11=[N@@+]9C(=C8C)[C@@H](CCC(N)=O)C%11(C)C	9QQ	 6-hydroxybenzimidazolyl-norcobamide
CCc1nc(N)nc(N)c1OCCCOc2ccc(cc2)c3c(N)nc(N)nc3CC	9QR	5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
OC(=O)c1cc(nc2ccccc12)c3cc(F)cc(Cl)c3	9QT	2-(3-chloranyl-5-fluoranyl-phenyl)quinoline-4-carboxylic acid
O=C(CNCc1[nH]c2ccccc2c1)N[C@@H]3CC[C@@H](CC3)c4[nH]c5ccccc5n4	9QU	n-[(1s,4s)-4-(1h-benzimidazol-2-yl)cyclohexyl]-n~2~-[(1h-indol-2-yl)methyl]glycinamide
O[C@@H]1[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]1O[P](O)(O)=O)N2C=CC(=O)NC2=O	9QV	uridine 2',5'-bis(dihydrogen phosphate)
COc1ncc(c(OC)n1)c2nc3C(=O)N([C@@H](c4ccc(Cl)cc4)c3n2C(C)C)C5=CC(=CN(C)C5=O)Cl	9QW	(4~{s})-5-(5-chloranyl-1-methyl-2-oxidanylidene-pyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{h}-pyrrolo[3,4-d]imidazol-6-one
COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccccc3	9QY	methyl 2-[2-(1-benzyl-1h-imidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate
OC[C@H]1O[C@@H](OC[C@@H]2O[C@@H](O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]2O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O	9QZ	[(2~{r},3~{s},4~{r},5~{r},6~{r})-2-[[(2~{s},3~{s},4~{r},5~{s},6~{r})-3,6-bis(oxidanyl)-4,5-disulfooxy-oxan-2-yl]methoxy ]-6-(hydroxymethyl)-3,5-disulfooxy-oxan-4-yl] hydrogen sulfate
OC(=O)c1ccc2nc(sc2c1)N3CC[C@]4(C[C@@H](C4)OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7)C3	9R0	2-[2-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid
N[C@@H](CCCCCC(O)=O)C(O)=O	9R1	(2s)-2-aminooctanedioic acid
CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	9R2	[(2~{r},3~{s},4~{s},5~{s},6~{s})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl hexadecanoate
OC(=O)c1ccc2nc(sc2c1)N3C[C@H]4CCC[C@@H](C3)[C@@H]4OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7	9R3	2-[(1r,5s)-9-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid
CC(C)(NC(=O)CC[C@@H](N)C(O)=O)C(O)=O	9R4	d-gamma-glutamyl-2-methyl-l-alanine
NC[C@@H]1COc2cc(Cl)ccc2O1	9R5	[(2~{r})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine
C[S](=O)(=O)c1cc(ccc1[C@H](O)[C@@H](C=N)[C@H](O)C2CC2)C(F)(F)F	9R6	(1r,2s,3r)-1-cyclopropyl-2-(iminomethyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propane-1,3-diol
N[C@@H](CCC(=O)NCC(O)=O)C(O)=O	9R7	l-gamma-glutamylglycine
CN(C(=O)c1cc2c(Cc3cccc(C)c3)n[nH]c2cc1O)c4ccc(cc4)N5CCOCC5	9R8	6-hydroxy-3-(3-methyl-benzyl)-1h-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide
OC1(CCCCC1)c2cc(Cl)cc3[nH]ncc23	9R9	1-(6-chloro-1h-indazol-4-yl)cyclohexan-1-ol
Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C	9RA	4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid
Cn1nc(C)c(N=Nc2ccc(\C=C\C(=O)NO)cc2)c1C	9RB	(2e)-n-hydroxy-3-{4-[(e)-(1,3,5-trimethyl-1h-pyrazol-4-yl)diazenyl]phenyl}prop-2-enamide
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)Oc3ccc(cc3)[N+]([O-])=O)O2)C(=O)NC1=O	9RC	5'-o-[(s)-hydroxy(4-nitrophenoxy)phosphoryl]thymidine
[Pt++].NC1=C(N)CCCC1	9RD	(cyclohex-1-ene-1,2-diamine)platinum(2+)
Cc1cc(SCc2sc(nn2)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O	9RF	{2-methyl-4-[({5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]phenoxy}acetic acid
OC(O)(c1ccccc1)C(F)(F)F	9RH	2,2,2-trifluoromethyl acetophenone hydrate
CN(CCCC[C@H](N)C(O)=O)[C@H]1C[C@H]2CC[C@@H]1C2	9RI	n~6~-[(1r,2s,4s)-bicyclo[2.2.1]heptan-2-yl]-n~6~-methyl-l-lysine
Oc1ccc(\C=C\c2cccc3ccccc23)cc1O	9RJ	4-[(~{e})-2-naphthalen-1-ylethenyl]benzene-1,2-diol
O=C(NC[C@@H]1COc2ccccc2O1)c3occc3	9RK	~{n}-[[(3~{r})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]furan-2-carboxamide
C[C@](O)([C@H](Cc1ccc(Cl)cc1)n2cncn2)c3ccccc3	9RL	(2r,3s)-4-(4-chlorophenyl)-2-phenyl-3-(1h-1,2,4-triazol-1-yl)butan-2-ol
CC1=C(NC(=O)N=N1)Nc2cccc(c2)C(F)(F)F	9RM	6-methyl-5-{[3-(trifluoromethyl)phenyl]amino}-1,2,4-triazin-3(4h)-one
O[C@H]1O[C@@H]2CO[C@H]([C@H]1O)[C@H]2O	9RN	3,6-anhydro-alpha-d-galactopyranose
CO[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C(=C)[C@H](O)C3)c4ccc(O)cc4	9RO	(1~{r},3~{r})-5-[(2~{e})-2-[(1~{r},3~{a}~{s},7~{a}~{r})-1-[(2~{r},6~{r})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
Oc1n(ncc1c2[nH]c3ccncc3c2)c4ccccc4	9RP	1-phenyl-4-(1h-pyrrolo[3,2-c]pyridin-2-yl)-1h-pyrazol-5-ol
C[C@@H](c1ccccc1)[P](O)(=O)Oc2ccc3C(=CC(=O)Oc3c2)C[S](O)(=O)=O	9RQ	[2-oxidanylidene-7-[oxidanyl-[(1~{s})-1-phenylethyl]phosphoryl]oxy-chromen-4-yl]methanesulfonic acid
CCc1nc(N)nc(N)c1c2ccc(OCCCOc3ccc(cc3)c4c(N)nc(N)nc4CC)cc2	9RR	5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine)
Cc1nn(c(O)c1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4	9RS	n-({3-[5-hydroxy-3-methyl-4-(1h-pyrrolo[3,2-c]pyridin-2-yl)-1h-pyrazol-1-yl]phenyl}methyl)-n'-phenylurea
NCc1ccc(cc1)[S](=O)(=O)NCc2ccccn2	9RT	4-(aminomethyl)-~{n}-(pyridin-2-ylmethyl)benzenesulfonamide
Cc1cc(C)c(N2CC[N+](=C2[Ru](Cl)Cl)c3c(C)cc(CNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)cc3C)c(C)c1	9RU	[1-[4-[[5-[(3~{a}~{s},4~{s},6~{a}~{r})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-2,6-dimethyl-phenyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-bis(chloranyl)ruthenium
CCCCC(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3	9RV	n-({3-[5-hydroxy-4-(1h-pyrrolo[3,2-c]pyridin-2-yl)-1h-pyrazol-1-yl]phenyl}methyl)pentanamide
C[C@H](C(O)=O)c1ccccc1	9RW	(2~{s})-2-phenylpropanoic acid
OC(=O)c1ccccc1c2[nH]nc(SCC(=O)Nc3[nH]c4ccccc4n3)n2	9RX	2-[3-[2-(1h-benzimidazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-1h-1,2,4-triazol-5-yl]benzoic acid
Oc1n(ncc1c2[nH]c3ncncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4	9RY	n-({3-[5-hydroxy-4-(7h-pyrrolo[2,3-d]pyrimidin-6-yl)-1h-pyrazol-1-yl]phenyl}methyl)-n'-phenylurea
CO[C@H]1CCCN(C1)C(=O)c2n[nH]c3cc(O)c(cc23)C(=O)N(C)c4ccc(cc4)N5CCOCC5	9RZ	3-[(3~{s})-3-methoxypiperidin-1-yl]carbonyl-~{n}-methyl-~{n}-(4-morpholin-4-ylphenyl)-6-oxidanyl-1~{h}-indazole-5-carboxamide
CCCc1n[nH]c2OC(=C(C#N)[C@H](c3cc(OC)c(O)c(c3)[N](=O)=O)c12)N	9S0	(4r)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
Nc1ccc2[nH]c(cc2n1)c3cnn(c3O)c4cccc(CNC(=O)Nc5ccccc5)c4	9S1	n-({3-[4-(5-amino-1h-pyrrolo[3,2-b]pyridin-2-yl)-5-hydroxy-1h-pyrazol-1-yl]phenyl}methyl)-n'-phenylurea
Nc1ncnc2n(cnc12)[C@H]3O[C@H](CO[P](O)(=O)O[C@@H]4[C@H](CO[P](O)(=O)O[C@@H]5[C@H](O)[C@@H](O[C@@H]5CO)n6cnc7c(N)ncnc67)O[C@@H]([C@@H]4O[P](O)(O)=O)n8cnc9c(N)ncnc89)[C@@H](O)[C@H]3O	9S2	(2s,3r,4r,5s)-2-(6-amino-9h-purin-9-yl)-4-{[(s)-{[(2r,3s,4r,5s)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-5-({[(s)-{[(2r,3r,4s,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl]oxy}methyl)oxolan-3-yl dihydrogen phosphate (non-preferred name)
C[C@H]1C[C@@H](Nc2ccccc2)c3cc(ccc3N1C(C)=O)c4ccc(CN5CCCCC5)cc4	9S3	1-[(2s,4r)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2h)-yl]ethanone
CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)C(=[O+][C@H]1C[C@H](O)CO)C(O)=O	9S4	(2~{s},3~{r},4~{r},5~{r})-3-acetamido-2-[(2~{s})-2,3-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid
C[C@H](Nc1ncc(cn1)C(=O)N2CCC3(CCOCC3)C2)c4cnccn4	9S5	(8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1s)-1-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl)methanone
CC(C)N1CCN(CC1)c2ccc(cc2)/C(c3cccc(O)c3)=C(/CCCO)c4ccccc4	9S6	3-[(~{e})-5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@H](O[C@H]1[C@H](O)CCO)C(O)=O	9S7	5-acetamido-2,6-anhydro-3,5,8-trideoxy-3-fluoro-d-threo-l-galacto-nononic acid
S1[Fe]S[Fe]S[Fe]S[Fe]1	9S8	non-cubane [4fe-4s]-cluster
O[S](=O)(=O)CCBr	9SB	2-bromanylethanesulfonic acid
Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl	9SC	7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1h-quinolin-2-one
CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)C(=[O+][C@H]1[C@H](O)CCO)C(O)=O	9SD	(2~{r},3~{r},4~{r},5~{r})-3-acetamido-2-[(1~{r})-1,3-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid
C[C@]1(N[C@@H](C[Se]1)C(O)=O)C(O)=O	9SE	(2~{r},4~{r})-2-methyl-1,3-selenazolidine-2,4-dicarboxylic acid
O[C@H]1CCCN[C@@H]1CC(=O)CN2C=Nc3ccccc3C2=O	9SF	3-{3-[(2r,3s)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3h)-one
CC(=O)N[C@@H]1C[C@@H](F)[C@@](F)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	9SG	(2r,3r,5r,6r)-5-acetamido-2,3-bis(fluoranyl)-6-[(1r,2r)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
NCc1ccc(C[n+]2cnc3n(cnc3c2N)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O)cc1	9SI	[(2r,3s,4r,5r)-5-[1-[[4-(aminomethyl)phenyl]methyl]-6-azanyl-purin-1-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@H](O[C@H]1C[C@H](O)CO)C(O)=O	9SJ	5-acetamido-2,6-anhydro-3,5,7-trideoxy-3-fluoro-d-threo-l-galacto-nononic acid
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)[C@H](O)[C@@H](OCC5=Cc6c(F)c(F)ccc6OC5=O)[C@H]1O	9SK	5,6-bis(fluoranyl)-3-[[(2~{r},3~{s},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-[(2~{s},3~{r},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one
NC(=O)OC[C@@H]1N=C(N)N2CCC(O)(O)[C@@]23N=C(N)N[C@@H]13	9SL	[(3as,4r,10as)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3h,8h-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@](F)(O[C@H]1C[C@H](O)CO)C(O)=O	9SM	(2r,3r,4r,5r,6s)-5-acetamido-6-[(2s)-2,3-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-carboxylic acid
Nc1cccc(F)c1C(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	9SN	6-fluoroanthraniloyl-amp
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H]4O)[C@@H](O)[C@H]3O	9SO	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2r,3r,4r,5r)-3,5-dihydroxy-4-(phosphonooxy)oxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@](F)(O[C@H]1[C@H](O)CCO)C(O)=O	9SP	(2r,3r,4r,5r,6r)-5-acetamido-6-[(1r)-1,3-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-carboxylic acid
O=C1[Fe]([Se]CNC[Se][Fe]1(C#N)C#[O+])(C#N)C#[O+]	9SQ	dicarbonyl[bis(cyanide-kappac)]-mu-(iminodimethaneselenato-1kappas:2kappas)-mu-(oxomethylidene)diiron(2+)
NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO	9SR	(1r,5r,6r,7r,9s,11s,12s,13s,14s)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-ene-5,9,12,13,14-pentol (non-preferred name)
O=C(N1CCC[C@H](C1)C#N)c2cnc(NC3(CC3)c4cncnc4)nc2	9SS	(3r)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile
CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=C(Br)C(=O)N(C)N=C3	9ST	4-bromo-2-methyl-5-[[(3~{r},5~{r})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one
Clc1cccc2NCC3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)c12	9SU	2-(4-chloro-1,2-dihydro-1'h-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3h)-one
CN1CCN(CC1)C2=C(Sc3ccccc3)C(=O)c4ccccc4C2=O	9SV	2-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalene-1,4-dione
CCCCCCCCCCCC[C@H](CC[P](O)(=O)OC)[C@H](C(C)=O)C(=O)OC	9SW	methoxy-[(3~{r})-3-[(2~{r})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]pentadecyl]phosphinic acid
Nc1c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2nc[n+]1Cc4ccccc4	9SY	[(2r,3s,4r,5r)-5-[6-azanyl-1-(phenylmethyl)purin-1-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
O[P](O)(=O)Oc1c2[C@@H]3C[C@@H](c4cc5[C@H]6C[C@H](c7ccccc67)c5cc34)c2c(O[P](O)(O)=O)c8[C@@H]9C[C@@H](c%10cc%11[C@H]%12C[C@H](c%13ccccc%12%13)c%11cc9%10)c18	9SZ	(1r,5s,9s,16r,20r,24s,28s,35r)-3,22-bis(dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17),10,12,14,18,21,25,27(36),29,31,33,37-pentadecaene
OC(=O)CCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O[P](O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c2ccc(cc2)[N+]([O-])=O	9T0	5-[(2r,3r)-2-[2,2-bis(chloranyl)ethanoylamino]-3-(4-nitrophenyl)-3-[oxidanyl-[[4-[2,2,2-tris(fluoranyl)ethanoylamino]phenyl]methyl]phosphoryl]oxy-propoxy]-5-oxidanylidene-pentanoic acid
C[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@H](F)C(=O)[C@H]1NC(C)=O)C(O)=O	9T1	5-acetamido-2,6-anhydro-3,5,9-trideoxy-3-fluoro-d-erythro-l-gluco-non-4-ulosonic acid
CCOC(=O)NC(=O)c1cc(F)sc1NC(=O)c2sc3ccccc3n2	9T2	ethyl ~{n}-[2-(1,3-benzothiazol-2-ylcarbonylamino)-5-fluoranyl-thiophen-3-yl]carbonylcarbamate
CC1=C([C@H](c2occc2)C3=C(CCCC3=O)N1)C(=O)Nc4cc(Cl)ccc4Cl	9T4	(4r)-n-[2,5-bis(chloranyl)phenyl]-4-(furan-2-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1h-quinoline-3-carboxamide
NC(=O)c1cnc2[nH]ccc2c1N[C@@H]3[C@@H]4CC5C[C@H]3CC(O)(C5)C4	9T6	4-[[(1s,3r)-5-oxidanyl-2-adamantyl]amino]-1h-pyrrolo[2,3-b]pyridine-5-carboxamide
C[C@@H](O)[C@@H](O)[C@@H]1O[C@](F)([C@H](F)[C@H](O)[C@H]1NC(C)=O)C(O)=O	9T7	(2r,3r,4r,5r,6r)-5-acetamido-6-[(1r,2r)-1,2-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-carboxylic acid
C[NH+](C)CCCNC(=O)CC[NH3+]	9T8	3-(3-azaniumylpropanoylamino)propyl-dimethyl-azanium
CN1CCN(CCNc2cc(F)c3C(=O)c4c([nH]c(Cc5ccc6OCOc6c5)c4Oc3c2)c7sccn7)CC1	9T9	3-[(2h-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2h)-one
O=C1c2ccccc2C(=O)c3ccccc13	9TA	1,4-bis-[2-(2-hydroxy-ethylamino)-ethylamino]-anthraquinone
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)NCc1ccc(F)cc1)C(O)=O)C(O)=O	9TB	(2~{s})-2-[[(2~{s})-6-[(4-fluorophenyl)methylamino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
O=C(N1CCC2(CCOCC2)C1)c3cnc(NCc4cnccn4)nc3	9TC	(8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone
Cc1ncc(CO[P](O)(O)=O)c(C=[NH+][C-](C[C@H]2C(=O)Nc3ccccc23)C(O)=O)c1O	9TD	1-carboxy-1-{[(e)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]azaniumyl}-2-[(3r)-2-oxo-2,3-dihydro-1h-indol-3-yl]ethan-1-ide
COc1cccc(Oc2ccc3N(CN[S](=O)(=O)c3c2)C4CC4)c1	9TE	4-cyclopropyl-7-(3-methoxyphenoxy)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide
Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O	9TF	purpurin
OB(O)[C@H](Cc1cccc(c1)C(O)=O)NC(=O)Cc2sccc2	9TG	3-[(2r)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]benzoic acid
[Cl-].[Ir+3].C[C-]1C(=C(C)C(=C1C)C)C.N[S](=O)(=O)c2ccc(cc2)c3ccnc(C[N-][S](=O)(=O)c4ccccc4)c3	9TH	pentamethylcyclopentadienyl iridium [n-benzensulfonamide-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride
Cc1nc2ccccn2c1c3[nH]ncc3	9TI	2-methyl-3-(1~{h}-pyrazol-5-yl)imidazo[1,2-a]pyridine
OB(O)[C@H](Cn1cc(nn1)c2cccc(c2)C(O)=O)NC(=O)Cc3sccc3	9TJ	3-{1-[(2r)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]-1h-1,2,3-triazol-4-yl}benzoic acid
Cn1ccnc1C(O)=O	9TK	1-methylimidazole-2-carboxylic acid
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC	9TL	2-azaniumylethyl (2r)-2,3-bis{[(9z)-octadec-9-enoyl]oxy}propyl phosphate
C[C@@H](O)[C@@H](O)[C@@H]1[O+]=C([C@H](F)[C@H](O)[C@H]1NC(C)=O)C(O)=O	9TM	(2~{r},3~{r},4~{r},5~{r})-3-acetamido-2-[(1~{r},2~{r})-1,2-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid
CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(/C)=C/C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@@H](O)C[C@](C)(OC(C)=O)[C@@H]12)C	9TN	debutanoyl thapsigargin
COc1ccc(Nc2nccc(n2)c3c[nH]nc3c4cccnc4)cc1	9TO	n-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1h-pyrazol-4-yl]pyrimidin-2-amine
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@H](O[C@H]5[C@H](O)[C@H]4O)c6sccc6)c7cc8OCOc8cc27	9TP	(5s,5ar,8ar,9r)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-o-(thiophen-2-ylmethylidene)-beta-d-glucopyranoside
OC[C@H]1O[C@H](OCCNC(=S)Nc2ccc([C@H]3C4=C(CC(=O)C=C4)Oc5cc(O)ccc35)c(c2)C(O)=O)[C@H](O)[C@@H](O)[C@H]1O	9TQ	5-[2-[(2~{s},3~{r},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamothioylamino]-2-(6-oxidanyl-3-oxidanylidene-4,9-dihydroxanthen-9-yl)benzoic acid
N[C@@H](CCCCNC(=O)OCc1cccc(c1)N=[N+]=[N-])C(O)=O	9TR	n6-{[(3-azidophenyl)methoxy]carbonyl}-l-lysine
CC/C=C/C(O)=O	9TS	(2e)-pent-2-enoic acid
Cn1ccc2cc(N)ccc12	9TT	1-methylindol-5-amine
N[C@@H](CCCCNC(=O)OCc1cccc(c1)C2(N=N2)C(F)(F)F)C(O)=O	9TU	n6-[({3-[3-(trifluoromethyl)-3h-diaziren-3-yl]phenyl}methoxy)carbonyl]-l-lysine
O=C(CCc1ncccn1)Nc2[nH]nc(c2)c3ccc4CCCCc4c3	9TV	3-(pyrimidin-2-yl)-n-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1h-pyrazol-5-yl]propanamide
NC(=O)c1ccc(F)c(Cl)c1	9TW	3-chloranyl-4-fluoranyl-benzamide
N[C@@H](CCCCNC(=O)OCc1cccc(c1)C#C)C(O)=O	9TX	n6-{[(3-ethynylphenyl)methoxy]carbonyl}-l-lysine
OC(=O)C1(CC1)C(O)=O	9TY	cyclopropane-1,1-dicarboxylic acid
Cc1ccc(F)cc1C(O)=O	9TZ	5-fluoranyl-2-methyl-benzoic acid
N[C@@H](CCCCNC(=O)O[C@H]/1CCCCC\C=C/1)C(O)=O	9U0	n6-({[(1s,2e)-cyclooct-2-en-1-yl]oxy}carbonyl)-l-lysine
NC(N)=NC(N)=O	9U1	n-(diaminomethylidene)urea
CC(C)c1scnc1C=O	9U2	5-propan-2-yl-1,3-thiazole-4-carbaldehyde
CN(C)CCN(C)C	9U3	n,n,n',n'-tetramethylethane-1,2-diamine
CNC(=O)N1CCc2n(nc(N3CCCc4cc(c5cnn(C)c5)c(cc34)C(F)F)c2C1)C6CCOCC6	9U4	3-[7-(difluoromethyl)-6-(1-methyl-1h-pyrazol-4-yl)-3,4-dihydroquinolin-1(2h)-yl]-n-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridine-5-carboxamide
CC(C)N1C=CC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O	9U5	4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]benzoic acid
N[C@@H](C[Se]CCNC(=O)OCc1ccccc1)C(O)=O	9U6	3-[(2-{[(benzyloxy)carbonyl]amino}ethyl)selanyl]-l-alanine
Cn1cc(cn1)c2ccc3N(CCCc3c2)c4nn([C@H]5CCOC5)c6CCN(Cc46)C(C)=O	9U7	1-{3-[6-(1-methyl-1h-pyrazol-4-yl)-3,4-dihydroquinolin-1(2h)-yl]-1-[(3s)-oxolan-3-yl]-1,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
CCOC(=O)C1CCN(CC1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccn4	9U8	ethyl 1-[[(2~{s})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{s})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate
N[C@@H](CCCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)C(O)=O	9U9	n6-({[(1r,8s,9s)-bicyclo[6.1.0]non-4-yn-9-yl]methoxy}carbonyl)-l-lysine
Cn1cc(cn1)c2cc3CCCN(c3cc2C(F)F)c4nn([C@H]5CCOC5)c6CCN(Cc46)C(C)=O	9UA	1-{3-[7-(difluoromethyl)-6-(1-methyl-1h-pyrazol-4-yl)-3,4-dihydroquinolin-1(2h)-yl]-1-[(3s)-oxolan-3-yl]-1,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
CC(C)=CCCC(\C)=C/CCC(\C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	9UB	[(2~{s},3~{r},4~{r},5~{s},6~{r})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]methyl-[oxidanyl-[(2~{z},6~{z},10~{z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-phosphinic acid
N[C@@H](CCCCNC(=O)OCc1ccc(cc1)[N+]([O-])=O)C(O)=O	9UC	n6-{[(4-nitrophenyl)methoxy]carbonyl}-l-lysine
Cn1cc(cn1)c2cc3CCCN(c3cc2C(F)F)c4nn(C5CCOCC5)c6CCN(Cc46)C(C)=O	9UD	1-{3-[7-(difluoromethyl)-6-(1-methyl-1h-pyrazol-4-yl)-3,4-dihydroquinolin-1(2h)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
C[C@H]1C[C@@H](C)\C=C(/C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c4ccc(O)cc4	9UE	jasplakinolide
N[C@@H](CCCCNC(=O)OCc1ccc(N)nc1)C(O)=O	9UF	n6-{[(6-aminopyridin-3-yl)methoxy]carbonyl}-l-lysine
CNC(=O)N1C[C@@H](C)Oc2cc(C)ccc12	9UG	(2r)-n,2,7-trimethyl-2,3-dihydro-4h-1,4-benzoxazine-4-carboxamide
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]3[C@@H]4O)n6cnc7c(N)ncnc67	9UH	(2r,5r,7r,8s,10r,12ar,14r,15r,15as,16r)-7-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-14-(6-amino-9h-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2h,10h,12h-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
Cc1onc(C)c1c2ccc(cc2)C(=O)N3[C@@H](CS[C@@H]3c4ccccc4Cl)C(O)=O	9UJ	(2r,4r)-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid
B[B]123B4B5[C@@]67[B+]48[B]19[B]2([B-]689)[C@]7%10B3[Co]5%10%11B%12[C@]%13(CN[S](N)(=O)=O)[B-]%14%15[B+]%16%17[C@@]%13%18B%19[B]%20%21%22B%11[B]%12%14%20[B]%15%16%21[B]%17%18%19%22	9UK	cobaltcarborane
CN\1CCCC\1=C\2C=Nc3ccccc\23	9UL	(3~{z})-3-(1-methylpyrrolidin-2-ylidene)indole
CC1=C(C)C(=O)N2N1C(=C(C)C2=O)CBr	9UM	3-(bromomethyl)-2,5,6-trimethyl-1h,7h-pyrazolo[1,2-a]pyrazole-1,7-dione
CN1CCC(CC1)NC(=O)c2cc(on2)c3c(O)cc(O)cc3Oc4ccc(cc4)[N+]([O-])=O	9UN	5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-n-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(n1)c2cccc(Cl)n2)C(F)(F)F	9UO	6-(6-chloropyridin-2-yl)-n2,n4-bis[(2r)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
COC(=O)Nc1cccc2ccc(cc12)C(N)=N	9UP	methyl (7-carbamimidoylnaphthalen-1-yl)carbamate
CC[C@@]1(CCC(=O)NC1=O)c2ccc(N)cc2	9UQ	(3~{r})-3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione
NC1=NC(=O)c2ncn([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@H]4O)n6cnc7c(N)ncnc67)c2N1	9UR	(2s,5r,7r,8r,10s,12ar,14r,15r,15ar,16r)-7-(2-amino-6-oxo-3,6-dihydro-9h-purin-9-yl)-14-(6-amino-9h-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2h,10h,12h-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4cccc5ccccc45	9US	1,5-dimethyl-3-naphthalen-1-yl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
O=C1NC(=O)[SH]=C1	9UT	1,3-thiazole-2,4-dione
Oc1ccc(cc1)N2C(=O)C=CC2=O	9UU	1-(4-hydroxyphenyl)pyrrole-2,5-dione
Clc1cc(Oc2ccc(OCCN3CCOCC3)cc2OCCN4C=CC(=O)NC4=O)cc(\C=C\C#N)c1	9UV	(2e)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]-4-[2-(morpholin-4-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
O=C1NC(=S)N=C1	9UW	2-sulfanylideneimidazol-4-one
O=[MoH2]1S[MoH2](=O)S1	9UX	dioxo(di-mu-sulfide)dimolybdenum
C[C@@H]1[C@@H](C=C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C	9UY	3-[5-[[(3~{r},4~{r})-3-ethenyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{h}-pyrrol-2-yl]methyl]-4-methyl-1~{h}-pyrrol-3-yl]propanoic acid
O=C1CCCC(=O)N1	9UZ	piperidine-2,6-dione
N[C@@H](CCCCNC(=O)OCc1ccccc1N=[N+]=[N-])C(O)=O	9V0	(2s)-2-azanyl-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid
CC[C@@H]1[C@@H](C)C(=O)N=C1Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C	9V1	3-[2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{h}-pyrrol-2-yl] methyl]-5-[[(3~{r},4~{r})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-4-methyl-1~{h}-pyrrol-3-yl]pro panoic acid
CC[C@@]1(C)CC(=O)NC1=O	9V2	(3~{s})-3-ethyl-3-methyl-pyrrolidine-2,5-dione
CC(C)CNCC(=O)N1CCc2sccc2[C@@H]1c3cccc(C)n3	9V3	2-(2-methylpropylamino)-1-[(4r)-4-(6-methylpyridin-2-yl)-6,7-dihydro-4h-thieno[3,2-c]pyridin-5-yl]ethanone
Cn1nnnc1NC(=O)c2ccc(cc2[S](C)(=O)=O)C(F)(F)F	9V4	2-methylsulfonyl-n-(1-methyl-1,2,3,4-tetrazol-5-yl)-4-(trifluoromethyl)benzamide
[O-][N+](=O)c1cc(Cl)ccc1[S](=O)(=O)c2ccccc2	9V5	4-chloranyl-2-nitro-1-(phenylsulfonyl)benzene
N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(O)=O	9V6	(2s)-2-azanyl-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid
OC(=O)Nc1ccccc1	9V7	phenylcarbamic acid
FC(F)(F)c1cc(COC(=O)N2C[C@H]3C(CNC(=O)c4ccc5[nH]nnc5c4)[C@H]3C2)cc(c1)C(F)(F)F	9V8	[3,5-bis(trifluoromethyl)phenyl]methyl (1~{s},5~{r})-6-[(1~{h}-benzotriazol-5-ylcarbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CC1=CN([C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O)CO[P](O)(O)=O)C(=S)NC1=O	9V9	1-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-l-lyxofuranosyl}-5-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1h)-one
NC(=O)CC[C@@H]1NC(=O)[C@H](CO)N=C1	9VA	3-[(2s,5s)-5-(hydroxymethyl)-6-oxo-1,2,5,6-tetrahydropyrazin-2-yl]propanamide
N[C@@H](CCCCNC(=O)OCc1ccccc1)C(O)=O	9VC	(2s)-2-azanyl-6-(phenylmethoxycarbonylamino)hexanoic acid
C[C@H](O)[C@H](N)C=O	9VD	(2s,3s)-2-amino-3-hydroxybutanal
CN(C)C(=O)c1cccc(c1)[S](=O)(=O)N2CCC[C@H]2C(=O)O[C@@H](Cc3c(Cl)c[n+](O)cc3Cl)c4ccc(OC(F)F)c(OCC5CC5)c4	9VE	[(1~{s})-2-[3,5-bis(chloranyl)-1-oxidanyl-pyridin-1-ium-4-yl]-1-[4-[bis(fluoranyl)methoxy]-3-(cyclopropylmethoxy)phenyl]ethyl] (2~{s})-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpyrrolidine-2-carboxylate
C[Si](C)(C)COC(=O)NCCCC[C@H](N)C(O)=O	9VF	(2s)-2-azanyl-6-(trimethylsilylmethoxycarbonylamino)hexanoic acid
COC(=O)\C=C(/C)[C@@]12O[C@@]13[C@H](O)C#C\C=C/C#C[C@@H]2Nc4c3cc(O)c5C(=O)c6ccccc6C(=O)c45	9VG	methyl (2e)-3-[(1as,11s,11as,14z,18r)-3,18-dihydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11ah-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-enoate
O[C@@H]1CNC[C@H](C[S](O)(=O)=O)[C@H]1O	9VH	[(3~{s},4~{r},5~{r})-4,5-bis(oxidanyl)piperidin-3-yl]methanesulfonic acid
Cn1nc(N[S](C)(=O)=O)c2c(Cl)ccc(N3C(=O)c4cccnc4N=C3[C@H](Cc5cc(F)cc(F)c5)NC(=O)Cn6nc(c7C=CCCc67)C(F)(F)F)c12	9VI	n-[(1s)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1h-indazol-7-yl}-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-1h-indazol-1-yl]acetamide
Cc1sc(c2ccccn2)c(C3=CCC(C)(C)CC3)c1[C@H](OC(C)(C)C)C(O)=O	9VK	(2~{s})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
N[C@@H](CCCCNC(=O)OCc1ccccc1Br)C(O)=O	9VL	(2s)-2-azanyl-6-[(2-bromophenyl)methoxycarbonylamino]hexanoic acid
Cc1sc(c2ccncc2)c(C3=CCC(C)(C)CC3)c1[C@H](OC(C)(C)C)C(O)=O	9VN	(2~{s})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-4-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
C(Nc1ccccn1)c2ccccc2	9VO	n-(phenylmethyl)pyridin-2-amine
CC(=O)N[C@@H]1C[C@@H](F)[C@H](O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	9VP	5-acetamido-2,6-anhydro-3,4,5-trideoxy-3-fluoro-d-erythro-l-gluco-nononic acid
OCc1ccc(Cn2cccn2)cc1	9VQ	[4-(pyrazol-1-ylmethyl)phenyl]methanol
N[C@@H](CCCCNC(=O)OCc1ccc(cc1)C2(N=N2)C(F)(F)F)C(O)=O	9VR	(2s)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
CN1CCN(CC1)Cc2ccc(cc2)c3cnc(Nc4ccc(cc4)C#Cc5cc(ccn5)C6OCCO6)nc3N[C@H]7CC[C@@H](O)CC7	9VS	cis-4-[(2-[(4-{[4-(1,3-dioxolan-2-yl)pyridin-2-yl]ethynyl}phenyl)amino]-5-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}pyrimidin-4-yl)amino]cyclohexan-1-ol
CCNc1sc(Cn2nc(C)cc2C)nn1	9VT	5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{n}-ethyl-1,3,4-thiadiazol-2-amine
Cc1ccc2NC(=O)[C@](O)(CC(=O)c3ccc4OCOc4c3)c2c1Br	9VU	(3s)-3-[2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl]-4-bromanyl-5-methyl-3-oxidanyl-1h-indol-2-one
Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C@@](C)(NC(C)=O)c6ccc(F)cc6)c3c2	9VV	~{n}-[(1~{s})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]ethanamide
O=C(NCc1cccnc1)NC2CCCCC2	9VW	1-cyclohexyl-3-(pyridin-3-ylmethyl)urea
CNC(=O)c1c(oc2cc(N(C)[S](C)(=O)=O)c(cc12)c3ccc4OCn5c6cccc(F)c6cc5c4n3)c7ccc(F)cc7	9VY	2-(4-fluorophenyl)-5-(11-fluoro-6h-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-n-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CCOC(=O)[C@@H]1CCc2nc(C)sc2C1	9VZ	ethyl (6~{r})-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
COc1cccc(Nc2cc(C)nc(c2)[C@@H]3CCN(C3)C(=O)c4nonc4N)c1	9W1	(4-amino-1,2,5-oxadiazol-3-yl)[(3r)-3-{4-[(3-methoxyphenyl)amino]-6-methylpyridin-2-yl}pyrrolidin-1-yl]methanone
CC(=O)NC1CCN(CC1)c2ncccn2	9W2	~{n}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide
Cc1cc(\C=C\C#N)cc(C)c1Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2	9W3	4-[(4-{4-[(e)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile
O=C(Nc1ccc2nc(sc2c1)N3CCOCC3)c4ccc(CN5C(=O)C=NC5=O)cc4	9W4	4-[(2,5-dioxo-2,5-dihydro-1h-imidazol-1-yl)methyl]-n-[2-(morpholin-4-yl)-1,3-benzothiazol-6-yl]benzamide
Cc1cc(N)n(Cc2ccccc2)n1	9W5	5-methyl-2-(phenylmethyl)pyrazol-3-amine
CCOC(=O)NC(=O)c1ccsc1NC(=O)c2sc3ccncc3n2	9W6	ethyl {2-[([1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl}carbamate
CCc1cc(O)c(Oc2ccc(cc2Cl)[N+]([O-])=O)cc1F	9W7	2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol
CC1=CC(=O)C(=C(C)N1)C2CCN(CC2)c3ncccn3	9W8	2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{h}-pyridin-4-one
Oc1cccc(c1)C#N	9W9	3-oxidanylbenzenecarbonitrile
COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C@@](O)(c5ccc(nc5)C(F)(F)F)c6cncn6C	9WA	(r)-(4-chloro-2-methoxy-3-{[4-(1h-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(1-methyl-1h-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol
CC1=CC(=O)C(=C(C)N1)c2ccccc2	9WB	2,6-dimethyl-3-phenyl-1~{h}-pyridin-4-one
CN1C(=O)N(C(=O)c2cc(ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4	9WC	1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione
COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C@](O)(C5CCN(CC5)C(C)=O)c6cncn6C	9WD	1-{4-[(r)-(4-chloro-2-methoxy-3-{[4-(1h-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(hydroxy)(1-methyl-1h-imidazol-5-yl)methyl]piperidin-1-yl}ethan-1-one
O=C(NCc1cccnc1)NC2CCN(CC2)c3ncccn3	9WE	1-(pyridin-3-ylmethyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CN1Cc2nccc(c3cn(C)nc3c4ccc(F)cc4)c2C1=O	9WG	4-[3-(4-fluorophenyl)-1-methyl-1h-pyrazol-4-yl]-6-methyl-6,7-dihydro-5h-pyrrolo[3,4-b]pyridin-5-one
Cc1cc(N)n(Cc2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2)n1	9WH	5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{n}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
Cc1cc2cc(cn2c(C)c1Nc3ccnc(Nc4ccc(cc4)C#N)n3)C#N	9WI	(4r)-6-{[2-(4-cyanoanilino)pyrimidin-4-yl]amino}-5,7-dimethylindolizine-2-carbonitrile
C[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	9WJ	4-acetamido-4,6-dideoxy-beta-d-mannopyranose
Cc1cc(N)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1	9WK	4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{n}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide
CC(=O)N[C@@H]1C[C@@H](F)C(=[O+][C@H]1[C@H](O)[C@H](O)CO)C(O)=O	9WM	(2~{r},3~{r},5~{r})-3-acetamido-5-fluoranyl-2-[(1~{r},2~{r})-1,2,3-tris(oxidanyl)propyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid
OC[C@H]1O[C@H](O[C@H](CO)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	9WN	(2r)-2-(alpha-d-glucopyranosyloxy)-3-hydroxypropanoic acid
O=C(N[C@H]1CCCN(C1)c2[nH]nc(c2)c3ccncc3)c4[nH]c5ccccc5c4	9WO	n-{(3s)-1-[3-(pyridin-4-yl)-1h-pyrazol-5-yl]piperidin-3-yl}-1h-indole-2-carboxamide
Cc1oc2ccc(O)c(CN3CCCCCC3)c2c1C(=O)Nc4ccc(cc4)C(F)(F)F	9WP	4-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-n-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
OC(=O)C1=NN(Cc2ccc(Cl)c(Cl)c2)C(=O)c3cc(Oc4ccccc4)ccc13	9WQ	3-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-6-phenoxy-phthalazine-1-carboxylic acid
COc1cc(cc(OC)c1OC)C(=O)c2cccc(n2)c3ccc(C)c(O)c3	9WR	[6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone
Clc1ccccc1NC(=O)c2cnn3ccccc23	9WS	n-(2-chlorophenyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)C[N+]3(C)CCCC3)c4csc(N)n4	9WT	cefepime
Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C@@](C)(NC(=O)C=C)c6ccc(F)cc6)c3c2	9WU	~{n}-[(1~{s})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]prop-2-enamide
NCCC(=O)N[C@@H](CN)C(O)=O	9WV	beta-alanyl-3-amino-l-alanine
Cn1nc(N[S](C)(=O)=O)c2c(Cl)ccc(N3C(=O)c4ccccc4N=C3[C@H](Cc5cc(F)cc(F)c5)NC(=O)Cn6[nH]c(C(F)F)c7cccc67)c12	9WW	n-[(1s)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1h-indazol-7-yl}-4-oxo-3,4-dihydroquinazolin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3am)-3-(difluoromethyl)cyclopenta[c]pyrazol-1(2h)-yl]acetamide
CCOC(=O)Cn1cnc(c1)[S](=O)(=O)n2ccc3ncc(CCc4cc(OC)cc(OC)c4)nc23	9WX	ethyl [4-({3-[2-(3,5-dimethoxyphenyl)ethyl]-5h-pyrrolo[2,3-b]pyrazin-5-yl}sulfonyl)-1h-imidazol-1-yl]acetate
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O[P](O)(O)=O)[C@H](O)CO)c2cc1C	9WY	1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2h)-yl)-3-o-phosphono-d-ribitol
OCCc1ccc(O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)c1	9WZ	2-hydroxy-4-(2-hydroxyethyl)phenyl beta-d-fructofuranoside
O=C(NCC1CCCCC1)C2=CC(=O)c3ccccc3O2	9X0	n-(cyclohexylmethyl)-4-oxo-4h-1-benzopyran-2-carboxamide
CN(c1ccc(Cl)cc1)c2cc[n+](Cc3ccc(cc3)c4ccc(C[n+]5ccc(N(C)c6ccc(Cl)cc6)c7ccccc57)cc4)c8ccccc28	9X1	1,1'-[[1,1'-biphenyl]-4,4'-diylbis(methylene)]bis{4-[(4-chlorophenyl)(methyl)amino]quinolin-1-ium}
O=C(NCC1CCN(CC1)C(=O)Nc2nccnc2C(=O)NC3Cc4ccccc4C3)[C@@H]5CCCN5	9X2	~{n}-(2,3-dihydro-1~{h}-inden-2-yl)-3-[[4-[[[(2~{s})-pyrrolidin-2-yl]carbonylamino]methyl]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide
CNCc1cccc(CN2CCOCC2)c1	9X3	n-methyl-1-[3-(morpholin-4-ylmethyl)phenyl]methanamine
CNC(=O)c1n2C3CC(C3)c4ccc(cc4c2nc1C(N)=O)C#CC(C)(C)c5oc(C)cn5	9X4	(5s,7s)-n~3~-methyl-10-[3-methyl-3-(5-methyl-1,3-oxazol-2-yl)but-1-yn-1-yl]-6,7-dihydro-5h-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide
CC1=NCc2ccccc2c3ccccc13	9X5	5-methyl-7~{h}-benzo[d][2]benzazepine
OC(=O)CSCC(O)=O	9X6	thiodiglycolic acid
CCOC(=O)C(C)=O	9X7	ethyl 2-oxopropanoate
CC(=S)O[C@H]1[C@@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O	9X8	 thioacetyl-adp-ribose
COc1ncc(cn1)c2nc(c(N)nc2N)C(=O)NC(N)=N	9X9	3,5-bis(azanyl)-n-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide
CN1CCN(CCOc2cc3ncc(n3cc2[S](=O)(=O)C(C)(C)C)c4cc(N)nc(Cl)c4)CC1	9XA	4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine
CCC[C@H]1C[C@@H]2CC[C@@H](O2)[C@H](C)C(=O)O[C@@H]([C@H](C)[C@H]3CC[C@@H](C[C@@H](CCC)N(C)C)O3)[C@H](C)[C@@H]4CC[C@@H](O4)[C@@H](C)C(=O)O1	9XB	pamamycin 607
COc1ncc(c(OC)n1)c2nc(c(N)nc2N)C(=O)NC(N)=N	9XC	3,5-bis(azanyl)-n-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
COc1ccc2c(NC(=C(C)C2=O)c3cncc(c3)c4ccc(OC(F)(F)F)cc4)c1	9XE	7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]-1~{h}-quinolin-4-one
NC(=N)NC(=O)c1nc(c(N)nc1N)c2oc3ccccc3c2	9XF	3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-n-carbamimidoyl-pyrazine-2-carboxamide
Cc1cccc(Nc2ccccc2)c1	9XG	3-methyl-n-phenylaniline
N[C@@H](CC(=O)N1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3)C(=O)N4Cc5ccccc5C4	9XH	(2~{s})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione
CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4	9XI	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione
Nc1ncnc2n(CC3CCNCC3)nc(Oc4cccc(Cl)c4)c12	9XJ	3-(3-chlorophenoxy)-1-[(piperidin-4-yl)methyl]-1h-pyrazolo[3,4-d]pyrimidin-4-amine
Cc1ccc2nc(NC(=O)CSC3=NC4=C(SCC4)C(=O)N3c5ccccc5)sc2c1	9XK	~{n}-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxidanylidene-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]ethanamide
N[C@@H](CCN(CC#Cc1cccc(c1)C(N)=O)C[C@H]2C[C@H]([C@H](O)[C@@H]2O)n3ccc4c(Cl)ncnc34)C(O)=O	9XL	(2s)-2-amino-4-([3-(3-carbamoylphenyl)prop-2-yn-1-yl]{[(1r,2r,3s,4r)-4-(4-chloro-7h-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)butanoic acid
Clc1cc2C(=O)N(CC(=O)C[C@H]3NCCC[C@@H]3OC(=O)N[S](=O)(=O)N4CCN(CC4)C(=O)Nc5nccnc5C(=O)NC6Cc7ccccc7C6)C=Nc2cc1Br	9XM	[(2~{r},3~{s})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanylidene-propyl]piperidin-3-yl] ~{n}-[4-[[3-(2,3-dihydro-1~{h}-inden-2-ylcarbamoyl)pyrazin-2-yl]carbamoyl]piperazin-1-yl]sulfonylcarbamate
N[P](O)(O)=S	9XN	phosphoramidothioic o,o-acid
CN(C)[C@@](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6	9XO	(1~{s})-1-(4-fluorophenyl)-~{n},~{n}-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
CC(C)(C)n1nc(Nc2cccc(Cl)c2)c3c(N)ncnc13	9XP	1-tert-butyl-n~3~-(3-chlorophenyl)-1h-pyrazolo[3,4-d]pyrimidine-3,4-diamine
NC(=[NH2+])Nc1cccc(c1)C(O)=O	9XQ	[azanyl-[(3-carboxyphenyl)amino]methylidene]azanium
NC(=O)c1cccc(N[C@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O)c1	9XR	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2r,3s,4r,5s)-5-(3-carbamoylanilino)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O)C(O)=O	9XS	(2~{s},3~{r},4~{s})-2-[(2~{s},3~{r})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{s},5~{s})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{h}-pyrrole-5-carboxylic acid
Cc1cc(Cn2nnc3c2nc(N)nc3c4occc4)ccc1N	9XT	3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
CN1C(=O)N(Cc2ccccc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O	9XU	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione
CC(C)(C)n1nc(Cc2cccc(Cl)c2)c3c(N)ncnc13	9XV	1-tert-butyl-3-[(3-chlorophenyl)methyl]-1h-pyrazolo[3,4-d]pyrimidin-4-amine
COc1ccc(N2CCOCC2)c3sc(NC(=O)N4CCC(C)(O)CC4)nc13	9XW	~{n}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide
CCCCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCC[C@@H](C)CCCCCCCC	9XX	(2s)-1-(hexadecanoyloxy)propan-2-yl (10s)-10-methyloctadecanoate
CC/C(c1ccccc1)=C(c2ccc(O)cc2)/c3ccc(OCCNC)cc3	9XY	endoxifen
Cn1nnc(n1)c2cc(cnc2N)c3cscc3	9XZ	3-(2-methyltetrazol-5-yl)-5-(3-thienyl)pyridin-2-amine
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)CO[P](O)(=O)OCCN	9Y0	(2r)-3-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-2-(palmitoyloxy)propyl (e)-octadec-9-enoate
OC(=O)c1csc(n1)n2nc(cc2C(F)(F)F)c3ccc(F)cc3	9Y1	2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1h-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc2sccn2	9Y2	4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{n}-(1,3-thiazol-2-yl)benzamide
O=C\C=C/c1ccccc1	9Y3	(2z)-3-phenylprop-2-enal
Cc1ccc(CNC(=O)CNc2ccccc2)cc1	9Y4	n-[(4-methylphenyl)methyl]-n~2~-phenylglycinamide
Cc1nn(c2cccc(Cl)c2)c3c1N[S](=O)(=O)c4ccccc34	9Y5	1-(3-chlorophenyl)-3-methyl-4~{h}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
O=C/C=C/c1ccccc1	9Y6	(2e)-3-phenylprop-2-enal
N[S](=O)(=O)c1ccc(Cc2c(O)n(nc2c3ccc(F)c(F)c3)c4scc(n4)C(O)=O)cc1	9Y7	2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1h-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
CN1c2c([nH]nc2c3ccc(F)cc3)c4ccccc4[S]1(=O)=O	9Y8	3-(4-fluorophenyl)-4-methyl-1~{h}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
C[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[S](=O)(=O)c3ccc(F)cc3C1	9Y9	tert-butyl {(2s,3r)-4-[(4s)-7-fluoro-4-methyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3h)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4cccc(c4)c5ccccc5)c6scc(n6)C(O)=O)cc1	9YA	2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1h-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[C@H](CC(O)=O)c4ccccc4)c3C2)c5ccccc15	9YB	(3~{r})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{h}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
Cc1ncc(CO[P](O)(O)=O)c(CN=C(CC#N)C(O)=O)c1O	9YC	(2~{e})-3-cyano-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]propanoic acid
OC(=O)c1csc(n1)n2nc(cc2O)c3ccc(F)c(F)c3	9YD	2-[3-(3,4-difluorophenyl)-5-hydroxy-1h-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CC(C)n1c2CCCC(=O)c2c3C(=O)c4cccc(OCC=C(C)C)c4c13	9YE	4-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6~{h}-indeno[1,2-b]indole-9,10-dione
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC[C@@H](C)CCCCCCCCC)CO[P](O)(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	9YF	(2r)-2-(hexadecanoyloxy)-3-{[(s)-hydroxy{[(1r,2r,3r,4r,5r,6s)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9s)-9-methyloctadecanoate
CC(C)(C)n1nc(Cc2c[nH]c3ccccc23)c4c(N)ncnc14	9YG	1-tert-butyl-3-[(1h-indol-3-yl)methyl]-1h-pyrazolo[3,4-d]pyrimidin-4-amine
COc1cccc(CN(CCN(CC(O)=O)Cc2ccccc2SC)CC(O)=O)c1O	9YH	2-[2-[2-hydroxy-2-oxoethyl-[(3-methoxy-2-oxidanyl-phenyl)methyl]amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic acid
CN1C(=O)N(CCc2ccccc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O	9YI	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(2-phenylethyl)quinazoline-2,4-dione
CC(C)(C)n1nc(Sc2cccc(Cl)c2)c3c(N)ncnc13	9YJ	1-tert-butyl-3-[(3-chlorophenyl)sulfanyl]-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CSc1ccccc1CN(CCN(CC(O)=O)Cc2cccc(O)c2O)CC(O)=O	9YK	2-[2-[[2,3-bis(oxidanyl)phenyl]methyl-(2-hydroxy-2-oxoethyl)amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic acid
CCOC(=O)[C@@H](C)O	9YL	ethyl (2r)-2-oxidanylpropanoate
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H]2C[C@H](N)[C@@H](O)[C@H](O)[C@H]2O)c1O	9YM	[4-({[(1r,2s,3s,4r,5s)-5-amino-2,3,4-trihydroxycyclohexyl]amino}methyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate
CC(C)C[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3c(N)ncnc23	9YN	(2~{s})-~{n}-[(2~{r},3~{r},4~{s},5~{r})-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-2-azanyl-4-methyl-pentanamide
Cc1ccc2n(cc([C@@H]3CNC(=N3)C)c2c1)[S](=O)(=O)c4ccccc4Cl	9YO	1-[(2-chlorophenyl)sulfonyl]-5-methyl-3-[(4r)-2-methyl-4,5-dihydro-1h-imidazol-4-yl]-1h-indole
NC1=Nc2n(C[C@H](COCC[P](O)(O)=O)COC[P](O)(O)=O)cnc2C(=O)N1	9YP	{[(2r)-2-[(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid
CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(Nc3ncc4N(C)C(=O)c5cc(C)ccc5N(C)c4n3)cc2	9YQ	4-(propanoylamino)-~{n}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide
COC(=O)c1sccc1[S](O)(=O)=O	9YR	2-(methoxycarbonyl)thiophene-3-sulfonic acid
CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc4ccccc4	9YS	6-[(1,3-benzothiazol-6-yl)amino]-4-{[(2s)-1-hydroxy-3-phenylpropan-2-yl]amino}-n-methylpyridine-3-carboxamide
CC(=O)NCC[C@H](N)C(O)=O	9YT	(2~{s})-4-acetamido-2-azanyl-butanoic acid
COCCOCCOCCOCCOCCOCCOCCO	9YU	2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CN1CCC(CC1)NC(=O)c2ccc(Nc3cc(NCc4ccccc4)c(cn3)C(N)=O)cc2	9YV	4-(benzylamino)-6-({4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)pyridine-3-carboxamide
OC[C@H]1O[C@H](OCC(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	9YW	(alpha-d-glucopyranosyloxy)acetic acid
Cc1ncc(CO[P](O)(O)=O)c([C@H]2N[C@H](CS2)C(O)=O)c1O	9YX	(2~{s},4~{s})-2-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid
NC(=O)c1cnc(Nc2ccc3NC(=O)Cc3c2)cc1NCc4ccccc4	9YY	4-(benzylamino)-6-[(2-oxo-2,3-dihydro-1h-indol-5-yl)amino]pyridine-3-carboxamide
CCC(=O)N1CCN(C(=O)OC)c2ccccc12	9YZ	methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate
OCCCNC(=O)c1[nH]c(Br)c(Br)c1	9Z0	4,5-dibromo-n-(3-hydroxypropyl)-1h-pyrrole-2-carboxamide
CON1c2ccccc2[C@@]3(C=C(O)C(=O)N4C(=C/c5c[nH]cn5)/C(=O)N[C@@]134)C(C)(C)C=C	9Z1	(3e,7ar,12as)-6-hydroxy-3-[(1h-imidazol-4-yl)methylidene]-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1h,5h-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3h)-dione
CCC(=O)Nc1ccc(cc1)c2ncccn2	9Z2	~{n}-(4-pyrimidin-2-ylphenyl)propanamide
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O	9Z3	n-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl-l-cysteine
CCC(=O)Nc1cccc(CNc2c3cccn3ncc2C(N)=O)c1	9Z4	4-({[3-(propanoylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide
COc1n2cc(nc(Cc3ccccc3)c2nc1Cc4occc4)c5ccccc5	9Z5	(4s)-8-benzyl-2-[(furan-2-yl)methyl]-3-methoxy-6-phenylimidazo[1,2-a]pyrazine
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O	9Z6	(5r,12r,17r)-17-amino-12-carboxy-1,1,5-trihydroxy-4,4-dimethyl-6,10-dioxo-2-oxa-14,15-dithia-7,11-diaza-1-phosphaoctadecan-18-oic acid 1-oxide (non-preferred name)
CON1c2ccccc2[C@@]3(C=C(OC)C(=O)N4C(=C/c5c[nH]cn5)/C(=O)N[C@@]134)C(C)(C)C=C	9Z7	(3e,7ar,12as)-3-[(1h-imidazol-4-yl)methylidene]-6,12-dimethoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1h,5h-imidazo[1 ',2':1,2]pyrido[2,3-b]indole-2,5(3h)-dione
SCC(=O)NCCCCCC(=O)Nc1ccccc1	9Z8	6-(2-mercaptoacetylamino)-n-phenylhexanamide
COCC(CCO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@H]45)[C@@H]3CC=C2C1)COC	9Z9	(3beta,14beta,17beta,25r)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en
COC(=O)[C@H](C)N[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	9ZA	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{n}-[(2~{s})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic acid
CCN1CCN(C(=O)CC)c2ccccc12	9ZB	1-(4-ethyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
COc1ccc(cc1)c2c([nH]nc2c3cc(C(C)C)c(O)cc3O)NC(C)=O	9ZC	n-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1h-pyrazol-5-yl}acetamide
COC(=O)[C@@H](C)N[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	9ZD	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{n}-[(2~{r})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic acid
CC(=O)c1ccc2OCCOc2c1	9ZE	1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
Fc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c(F)c1F	9ZF	1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea
CN(CN)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2	9ZG	(phenylmethyl) ~{n}-[(2~{s})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate
CN1C(=O)N(CCCc2ccccc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O	9ZH	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-phenylpropyl)quinazoline-2,4-dione
C[C@@H]1Nc2ccc(Cl)cc2[C@@](O1)(C#CC3CC3)C(F)(F)F	9ZJ	(2r,4s)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2h-3,1-benzoxazine
C[C@H]1CC/C=C(C)/C[C@H](C)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c4ccc(O)cc4	9ZK	(4~{r},7~{r},10~{s},13~{s},15~{e},19~{s})-10-(4-azanylbutyl)-4-(4-hydroxyphenyl)-7-(1~{h}-indol-3-ylmethyl)-8,13,15,19-tetramethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
CC(C)Oc1ccc(cc1Cl)c2sc(CNc3ccnc(c3)C(F)(F)F)cn2	9ZL	~{n}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
COC(=O)Nc1ccc2c(NC(=O)CCc3nc(C[C@H](NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5)c6[nH]cc2n6)ccc3F)c1	9ZM	methyl [(11s)-11-({(2e)-3-[5-chloro-2-(1h-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2h-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H](C(O)=O)C(C)(C)S)c1O	9ZN	(2~{r})-3-methyl-2-[(~{e})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-butanoic acid
CN1C(=O)N(CCCCc2ccccc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O	9ZO	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(4-phenylbutyl)quinazoline-2,4-dione
CC[C@@H]1[C@@H]2NN=CN2c3cnc(Nc4ccc(cc4OC)C(=O)NC5CC5)nc3N1C6CCCC6	9ZP	4-[[(4r)-5-cyclopentyl-4-ethyl-3a,4-dihydro-3h-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-n-cyclopropyl-3-methoxy-benzamide
Cc1cc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9cccc%10ccc%11ccc[n+]7c%11c9%10)[n+]%12cccc%13ccc%14ccc[n+]8c%14c%12%13)c3nc2cc1C	9ZQ	ru(phen)2(dppz-11,12-me2)
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC	9ZR	[(2~{r})-2-[(~{z})-hexadec-9-enoyl]oxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (~{z})-docos-13-enoate
Clc1cccc(Cl)c1c2[nH]c3ccnc(NC(=O)C4CC4)c3n2	9ZS	n-[2-(2,6-dichlorophenyl)-1h-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide
COc1ccc(C[C@@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(O)=O)cc1	9ZT	(1r,2s,4s,5r)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
Cc1c(ccc2N=C(N(C(=O)c12)c3ccccc3)C(F)(F)F)C(=O)C4=C(O)CCCC4=O	9ZU	5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one
OC(=O)CCC1=Nc2ccccc2C3=NC(=O)C(=NN13)Cc4ccccc4	9ZV	3-(3-benzyl-2-oxo-2h-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid
C[C@@H](Oc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)C)c4ccccc4	9ZW	4-methyl-3-(morpholin-4-ylmethyl)-7-[(1~{r})-1-phenylethoxy]chromen-2-one
C[C@H](COc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)C)c4ccccc4	9ZX	4-methyl-3-(morpholin-4-ylmethyl)-7-[(2~{s})-2-phenylpropoxy]chromen-2-one
CC1=CC(=O)Oc2n(nc(c3ccccc3)c12)c4ccc(Cl)c(c4)C(O)=O	9ZY	2-chloro-5-(4-methyl-6-oxo-3-phenylpyrano[2,3-c]pyrazol-1(6h)-yl)benzoic acid
OC(=O)c1ccccc1C2=C3C=C(I)C(=O)C(=C3Oc4c(I)c(O)c(I)cc24)I	9ZZ	erythrosin
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	A	adenosine-5'-monophosphate
COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)NCCCC[C@@H](CO)N(CC(C)C)[S](=O)(=O)c3ccc(N)cc3	A00	n-[(5s)-5-{[(4-aminophenyl)sulfonyl](isobutyl)amino}-6-hydroxyhexyl]-nalpha-(methoxycarbonyl)-beta-phenyl-l-phenylalaninamide
COc1cccc(OC)c1C(=O)NC[B-](O)(O)O	A01	[(2,6-dimethoxyphenyl)carbonylamino]methyl-trihydroxy-boron
NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(=O)NCCCCCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(N)=O	A02	(10r,20r,23r)-10-(4-aminobutyl)-1-[(2s,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide
C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(=O)NCCCCCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(N)=O	A03	(10r,20r,23r)-1-[(2s,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamido propyl)-10-methyl-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide
OC(=O)c1oc(cc1)c2ccccc2OC(F)(F)F	A04	5-[2-(trifluoromethoxy)phenyl]-2-furoic acid
OC(=O)c1oc(cc1)c2ccc(cc2Cl)[N+]([O-])=O	A05	5-(2-chloro-4-nitrophenyl)-2-furoic acid
OC(=O)CC(Cc1[nH]c2ccc(Cl)cc2n1)c3ccc(Cl)cc3	A06	(3s)-4-(5-chloro-1h-benzimidazol-2-yl)-3-(4-chlorophenyl)butanoic acid
CCCC(=O)Nc1n[nH]c2cc(Cl)c(cc12)c3ccccc3	A07	n-(6-chloro-5-phenyl-1h-indazol-3-yl)butanamide
Clc1ccc(cc1)[C@H](C#N)c2cccc(Cl)n2	A08	(2s)-(4-chlorophenyl)(6-chloropyridin-2-yl)ethanenitrile
ON[S](=O)(=O)c1ccccc1	A09	n-hydroxybenzenesulfonamide
N[C@@H](CC(=O)OC=O)C(O)=O	A0A	(2s)-2-amino-4-(formyloxy)-4-oxobutanoic acid
OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C2=C3C=C(Br)C(=O)C(=C3Oc4c(Br)c([O-])c(Br)cc24)Br	A0B	phloxine b
Cc1cc(C)nc(SCc2onc(c2)C(N)=O)n1	A0C	5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]isoxazole-3-carboxamide
CCN1CCC[C@@H]1C(=O)NC2C3CC4CC(C3)CC2C4	A0D	n-adamantan-2-yl-1-ethyl-d-prolinamide
COC(=O)CCNCc1ccccc1n2ncc3c(ncnc23)N4CCN(CC4)c5cc(F)ccc5OC	A0E	methyl n-[(2-{4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1h-pyrazolo[3,4-d]pyrimidin-1-yl}phenyl)methyl]-beta-alaninate
FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(Oc4ccccc4)cc3)ccn1	A0F	n-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
NC(=C\O)/C(O)=O	A0G	(2z)-2-amino-3-hydroxyprop-2-enoic acid
C[S](=O)(=O)NCc1cccc(c1)c2cn3c(Cl)cnc3c(Nc4ccc(cc4)N5CCOCC5)n2	A0H	n-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O	A0I	[(2~{r},3~{s},4~{r},5~{r})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{n}-[oxidanyl(phosphonooxy)phosphoryl]phosphonamidic acid
Cn1cc(cn1)c2ccc3NC(=O)[C@](C)(Cc4ccccc4)c3c2	A0J	3-benzyl-3-methyl-5-(1-methylpyrazol-4-yl)indolin-2-one
OCC(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	A0K	1,3-dihydroxypropan-2-yl alpha-d-glucopyranoside
CCCCC1=NC(=C(Cc2onc(n2)C(C)(C)C)C(=O)N1Cc3ccc(cc3)c4ccccc4C5=NOC(=O)N5)C	A0L	2-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}pyrimidin-4(3h)-one
CCOC(=O)C1=Nc2ccc(c(C)c2C(=O)N1c3ccccc3)C(=O)C4=C(O)CCCC4=O	A0M	ethyl 5-methyl-4-oxidanylidene-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2-carboxylate
COc1ccc2C=CC(=O)Oc2c1CC=C(C)C	A0O	7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@H](O)[C@H]3O	A0P	9-{5-o-[(r)-hydroxy{[(r)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-alpha-l-arabinofuranosyl}-9h-purin-6-amine
CN1CCN(CC1)c2ccc(OCc3ccccc3)c(c2)C(=O)Nc4cccnc4	A0Q	5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{n}-pyridin-3-yl-benzamide
COc1ccccc1\C=C\C(=O)c2ccc(O)cc2O	A0R	2',4'-dihydroxy-2-methoxychalcone
Cc1ccc2NC(=O)CN([C@H](c3ccc(F)cc3)c2c1)C(=O)c4oc(Br)cc4	A0S	(5r)-4-(5-bromofuran-2-carbonyl)-5-(4-fluorophenyl)-7-methyl-1,3,4,5-tetrahydro-2h-1,4-benzodiazepin-2-one
CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)N3CCOCC3)ncc1C(F)(F)F	A0T	[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone
CN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C)(C)C)C=N	A0U	~{tert}-butyl ~{n}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate
OB(Cn1cc(nn1)C(O)=O)O[P](O)(O)=O	A0V	1-{[hydroxy(phosphonooxy)boranyl]methyl}-1h-1,2,3-triazole-4-carboxylic acid
OC(=O)CNC(=O)C1=C(O)N(C2CCCCC2)C(=O)N(C3CCCCC3)C1=O	A0W	2-[[1,3-dicyclohexyl-4-oxidanyl-2,6-bis(oxidanylidene)pyrimidin-5-yl]carbonylamino]ethanoic acid
Cc1cn(cn1)c2cc(NC(=O)c3cc4OCCCCCCCNC(=O)c5ccc6ncc(C#Cc(c4)c3C)n6n5)cc(c2)C(F)(F)F	A0X	4^6-methyl-n-(3-(4-methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide
OB(CN[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn2)O[P](O)(O)=O	A0Y	phosphonooxy-[[[4-(1~{h}-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]borinic acid
OC(=O)CCCCCCCn1cnc2c(I)c(I)c(I)c(I)c12	A0Z	8-[4,5,6,7-tetrakis(iodanyl)benzimidazol-1-yl]octanoic acid
CCOC(=O)N1CCC(CC1)Nc2cc(Cl)ccn2	A11	ethyl 4-[(4-chloropyridin-2-yl)amino]piperidine-1-carboxylate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O	A12	phosphomethylphosphonic acid adenosyl ester
Cc1cc(nc(N)n1)C(F)(F)F	A13	4-methyl-6-(trifluoromethyl)pyrimidin-2-amine
CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(O)=O)C(=O)[C@@H]2[C@H]1C(O)=O	A14	(1s,4s,5s,7r)-7-{[(5s)-5-amino-5-carboxypentanoyl]amino}-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
Oc1ccc(cc1Cl)C2(OC(=O)c3cccc4cccc2c34)c5ccc(O)c(Cl)c5	A15	3'-3"-dichlorophenol-1,8-3h-benzo[de]isochromen-1-one
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O	A16	4-o-(4,6-dideoxy-4-{[(1s,2s,3s,4r,5s)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-d-glucopyranosyl)-beta-d-glucopyranose 
Cc1ccccc1c2nncc3cc(ccc23)c4cc(ccc4C)C(=O)NC5CC5	A17	n-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide
OC(=O)c1oc(Cc2ccccc2Cl)cc1	A18	5-(2-chlorobenzyl)-2-furoic acid
OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc(Cl)cc2	A19	5-bromo-2-{[(4-chlorophenyl)sulfonyl]amino}benzoic acid
COC(=O)N[C@@H](C(C)C)C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34	A1A	6-amino hexanoic acid
O=C(NC1CC1)Nc2cccc3c2[nH]c4ncnc(NN5CCCC5=O)c34	A1A00	n-cyclopropyl-n'-{4-[(2-oxopyrrolidin-1-yl)amino]-9h-pyrimido[4,5-b]indol-8-yl}urea
C[C@H]1CCC(=O)N1Nc2ncnc3[nH]c4cc(F)ccc4c23	A1A01	(5s)-1-[(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)amino]-5-methylpyrrolidin-2-one
C[C@@H]1CCC(=O)N1Nc2ncnc3[nH]c4cc(F)ccc4c23	A1A02	(5r)-1-[(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)amino]-5-methylpyrrolidin-2-one
CCOC(=O)Nc1cccc2c1[nH]c3ncnc(NN4CCCC4=O)c23	A1A03	ethyl {4-[(2-oxopyrrolidin-1-yl)amino]-9h-pyrimido[4,5-b]indol-8-yl}carbamate
CN1CCN(CC1)c2ccc(cc2F)c3ncnc4ccc(cc34)c5ccnc(N)c5	A1A04	(4p)-4-{(4m)-4-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl}pyridin-2-amine
O[P](O)(=O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)[C@H]4CC4(F)F)[P](O)(O)=O	A1A05	{[(6-{4-[(1r)-2,2-difluorocyclopropyl]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)
FC(F)(F)C(=O)NCC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3	A1A06	(2r)-3-phenyl-2-{[(2s)-3-phenyl-2-{[n-(trifluoroacetyl)glycyl]amino}propyl]sulfanyl}-n-[3-(pyridin-3-yl)propyl]propanamide
FC(F)(F)C(=O)NCC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3	A1A07	(2r)-3-phenyl-2-{[(2s)-3-phenyl-2-{[n-(trifluoroacetyl)glycyl]amino}propyl]sulfanyl}-n-[2-(pyridin-3-yl)ethyl]propanamide
FC(F)(F)C(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3	A1A08	(2r)-3-phenyl-2-{[(2s)-3-phenyl-2-(2,2,2-trifluoroacetamido)propyl]sulfanyl}-n-[3-(pyridin-3-yl)propyl]propanamide
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCCNC2=O	A1A09	n~2~-[(benzyloxy)carbonyl]-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopiperidin-3-yl]propan-2-yl}-l-leucinamide
Cc1cc(N)nc(c1)c2cc(CN3CCC(F)(F)CC3)cc(F)c2F	A1A0A	(6m)-6-{5-[(4,4-difluoropiperidin-1-yl)methyl]-2,3-difluorophenyl}-4-methylpyridin-2-amine
CNCc1cc(F)c(F)c(c1)c2cc(C)cc(N)n2	A1A0B	(6m)-6-{2,3-difluoro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-2-amine
CNCCc1cc(F)c(F)c(c1)c2cc(C)cc(N)n2	A1A0C	(6m)-6-{2,3-difluoro-5-[2-(methylamino)ethyl]phenyl}-4-methylpyridin-2-amine
Cc1cc(N)nc(c1)c2cc(CN3CC(F)(F)C3)cc(F)c2F	A1A0D	(6m)-6-{5-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-difluorophenyl}-4-methylpyridin-2-amine
CNCc1cncc(c1)c2cc(C)cc(N)n2	A1A0E	(2m)-4-methyl-5'-[(methylamino)methyl][2,3'-bipyridin]-6-amine
CNCc1cc(cc(c1)C(F)(F)F)c2cc(C)cc(N)n2	A1A0F	(6p)-4-methyl-6-{3-[(methylamino)methyl]-5-(trifluoromethyl)phenyl}pyridin-2-amine
CNCc1cc(Cl)cc(c1)c2cc(C)cc(N)n2	A1A0G	(6p)-6-{3-chloro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-2-amine
CNCc1cc(F)cc(c1)c2cc(C)cc(N)n2	A1A0H	(6m)-6-{3-fluoro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-2-amine
Ic1ccccc1c2n[nH]nn2	A1A0I	5-(2-iodophenyl)-2h-tetrazole
CN1C(=O)N([C@H]2CCC(=O)NC2=O)c3ccccc13	A1A0J	(3s)-3-(3-methyl-2-oxo-2,3-dihydro-1h-1,3-benzimidazol-1-yl)piperidine-2,6-dione
CN(C)Cc1cc(F)c(F)c(c1)c2cc(C)cc(N)n2	A1A0K	(6m)-6-{5-[(dimethylamino)methyl]-2,3-difluorophenyl}-4-methylpyridin-2-amine
COC1=NC(=O)N(C=C1C)[C@@H]2OC[C@H](O[P](O)(O)=O)[C@H]2O	A1A0L	1-{(2r,3r,4s)-3-hydroxy-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]oxolan-2-yl}-4-methoxy-5-methylpyrimidin-2(1h)-one
Nc1ncnc2n(Cc3cc(ncc3N4CCC[C@@](N)(C4)c5ccccn5)c6ccc(F)c(F)c6)cnc12	A1A0M	9-{[(2m)-5-[(3r)-3-amino-3-(pyridin-2-yl)piperidin-1-yl]-2-(3,4-difluorophenyl)pyridin-4-yl]methyl}-9h-purin-6-amine
CN(C)Cc1cc(Cl)cc(c1)c2cc(C)cc(N)n2	A1A0N	(6p)-6-{3-chloro-5-[(dimethylamino)methyl]phenyl}-4-methylpyridin-2-amine
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CN1CCOCC1	A1A0O	1-deoxy-1-(morpholin-4-yl)-d-fructose
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)CO[P](O)(=O)OCCN	A1A0P	(2r)-3-{[(r)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl (9z)-heptadec-9-enoate
CC1(C)CCC(=O)N1Nc2ncnc3[nH]c4cc(F)ccc4c23	A1A0Q	1-[(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)amino]-5,5-dimethylpyrrolidin-2-one
Fc1ccc2c([nH]c3ncnc(NN4[C@H](CCC4=O)c5ccccc5)c23)c1	A1A0R	(5r)-1-[(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)amino]-5-phenylpyrrolidin-2-one
CO/N=C([C@@H]1CCCN(C1)C2CCCC2)/c3ccc4cc(OC)ccc4c3	A1A0S	(e)-1-[(3r)-1-cyclopentylpiperidin-3-yl]-n-methoxy-1-(6-methoxynaphthalen-2-yl)methanimine
COc1ccc2cc(ccc2c1)C(=O)[C@@H]3CCCN(C3)C4CCCC4	A1A0T	[(3r)-1-cyclopentylpiperidin-3-yl](6-methoxynaphthalen-2-yl)methanone
CO\N=C(/[C@@H]1CCCN(C1)[C@H]2CC[C@@H](O)CC2)c3ccc4cc(OC)ccc4c3	A1A0U	(1s,4s)-4-{(3r)-3-[(e)-(methoxyimino)(6-methoxynaphthalen-2-yl)methyl]piperidin-1-yl}cyclohexan-1-ol
COc1ccc2cc(ccc2c1)C(=O)[C@@H]3CCCN(C3)[C@H]4CC[C@@H](O)CC4	A1A0V	{(3r)-1-[(1s,4s)-4-hydroxycyclohexyl]piperidin-3-yl}(6-methoxynaphthalen-2-yl)methanone
Cc1scc(C(O)=O)c1N	A1A0X	4-amino-5-methylthiophene-3-carboxylic acid
Fc1ccc2c([nH]c3ncnc(NN4[C@@H](CCC4=O)c5ccccc5)c23)c1	A1A0Z	(5s)-1-[(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)amino]-5-phenylpyrrolidin-2-one
Nc1[nH]c2cccc(CC(=O)Nc3ccc(Cc4ccncc4)cc3)c2n1	A1A10	2-(2-amino-1h-1,3-benzimidazol-4-yl)-n-{4-[(pyridin-4-yl)methyl]phenyl}acetamide
COC(=O)C[C@@H]1N=C(c2c[nH]c3ccccc23)c4cc(OC)ccc4n5c(C)nnc15	A1A12	methyl [(4s,6m,10am)-6-(1h-indol-3-yl)-8-methoxy-1-methyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
O[P](O)(=O)CC1=CC(=O)N(\C=C/Cc2ccccc2)c3cc(Br)ccc13	A1A13	({7-bromo-2-oxo-1-[(1z)-3-phenylprop-1-en-1-yl]-1,2-dihydroquinolin-4-yl}methyl)phosphonic acid
CC1=C(C[P](O)(O)=O)c2ccc(Br)cc2N(CC3CCCC3)C1=O	A1A14	{[7-bromo-1-(cyclopentylmethyl)-3-methyl-2-oxo-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid
OC(=O)CC(F)(F)C(=O)N1N[C@H](C[C@H]1c2ccc(Cl)cc2)C3=C(c4ccc(Cl)cc4)c5ccccc5NC3=O	A1A15	4-{(3r,5s)-5-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2-oxo-1,2-dihydroquinolin-3-yl]pyrazolidin-1-yl}-3,3-difluoro-4-oxobutanoic acid
CCC[C@H](NC(=O)c1cc(Cn2ccnc2)cc(c1)c3cn(CC)nc3C(F)(F)F)C(=O)N4CCc5sccc5C4	A1A16	(3p)-n-[(2s)-1-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)-1-oxopentan-2-yl]-3-[1-ethyl-3-(trifluoromethyl)-1h-pyrazol-4-yl]-5-[(1h-imidazol-1-yl)methyl]benzamide
CC(C)(O)[C@H]1CCCN1c2ncnc3[nH]ccc23	A1A17	2-[(2r)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
CN1C(=O)C=C(C[P](O)(O)=O)c2cc(F)c(cc12)N3CCOCC3	A1A18	{[6-fluoro-1-methyl-7-(morpholin-4-yl)-2-oxo-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid
Cc1n(Cc2ccccc2)c3ncnc(N)c3c1C	A1A19	7-benzyl-5,6-dimethyl-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CC[C@@H](N)c1cc(OC)cc2C(=O)N(Cc12)c3cccc(n3)c4nncn4C(C)C	A1A1A	4-[(1r)-1-aminopropyl]-6-methoxy-2-{6-[4-(propan-2-yl)-4h-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1h-isoindol-1-one
CC[C@@H](N)c1nc(cc2C(=O)N(Cc12)c3cccc(n3)c4nnc5CC[C@H](C)n45)N6CCC[C@H]6C	A1A1B	4-[(1r)-1-aminopropyl]-2-{6-[(4s,5s)-5-methyl-6,7-dihydro-5h-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-yl}-6-[(2r)-2-methylpyrrolidin-1-yl]-2,3-dihydro-1h-pyrrolo[3,4-c]pyridin-1-one
CCCn1cnnc1c2cccc(n2)N3Cc4c(CNC)nc(cc4C3=O)N(C)C	A1A1C	6-(dimethylamino)-4-[(methylamino)methyl]-2-[6-(4-propyl-4h-1,2,4-triazol-3-yl)pyridin-2-yl]-2,3-dihydro-1h-pyrrolo[3,4-c]pyridin-1-one
CNCc1cc(OC)cc2C(=O)N(Cc12)c3cccc(n3)c4nncn4[C@@H](C)CC(F)(F)F	A1A1D	6-methoxy-4-[(methylamino)methyl]-2-(6-{4-[(2s)-4,4,4-trifluorobutan-2-yl]-4h-1,2,4-triazol-3-yl}pyridin-2-yl)-2,3-dihydro-1h-isoindol-1-one
CC(C)n1cnnc1c2cccc(n2)N3Cc4c(CN)cccc4C3=O	A1A1E	4-(aminomethyl)-2-{6-[4-(propan-2-yl)-4h-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1h-isoindol-1-one
CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]3[C@H](C)\C=C/CCO[C@H]4O[C@H]3[C@H](O)[C@H](O)[C@H]4O)C1	A1A1F	(4s,5as,8s,8ar)-4-(2-methylpropyl)-n-[(1s,5z,7r,8r,9r,10r,11s,12r)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2h-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)
CC[S](=O)(=O)c1ccc(Nc2ncc3C=C(Cl)C(=O)N(C4CCCC4)c3n2)c(C)c1	A1A1H	6-chloro-8-cyclopentyl-2-[4-(ethanesulfonyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7(8h)-one
CN1C(=O)N([C@@H]2CCC(=O)NC2=O)c3ccc(N4CCC(CC4)CN5CCC6(CC5)CC(C6)[S](=O)(=O)c7ccc(Nc8ncc9C=CC(=O)N(C%10CCCC%10)c9n8)c(C)c7)c(F)c13	A1A1I	(3r)-3-(5-{4-[(2-{4-[(8-cyclopentyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylbenzene-1-sulfonyl}-7-azaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl}-4-fluoro-3-methyl-2-oxo-2,3-dihydro-1h-1,3-benzimidazol-1-yl)piperidine-2,6-dione
CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]3[C@H](C)\C=C/CCC[C@H]4O[C@H]3[C@H](O)[C@H](O)[C@H]4O)C1	A1A1J	(4s,5as,8s,8ar)-4-(2-methylpropyl)-n-[(1r,2r,3r,4z,9r,10r,11r,12r)-10,11,12-trihydroxy-3-methyl-13-oxabicyclo[7.3.1]tridec-4-en-2-yl]octahydro-2h-oxepino[2,3-c]pyrrole-8-carboxamide
CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]3[C@H](C)\C=C/CC[Se][C@H]4O[C@H]3[C@H](O)[C@H](O)[C@H]4O)C1	A1A1K	(4s,5as,8s,8ar)-4-(2-methylpropyl)-n-[(1r,5z,7r,8r,9r,10r,11s,12r)-10,11,12-trihydroxy-7-methyl-13-oxa-2-selenabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2h-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)
CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]3[C@H](C)\C=C/C[C@@H](F)CS[C@H]4O[C@H]3[C@H](O)[C@H](O)[C@H]4O)C1	A1A1L	(4s,5as,8s,8ar)-n-[(1r,4r,6z,8r,9r,10r,11r,12s,13r)-4-fluoro-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)octahydro-2h-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)
CC[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)c(F)c1	A1A1N	n-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}-3-fluorophenyl)ethanesulfonamide
Clc1cccc2N3c4cc(ccc4C5(CCCCC5)C3=NC(=O)c12)C6CCNCC6	A1A1O	(12's)-4'-chloro-10'-(piperidin-4-yl)-5'h-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-5'-one
Clc1cccc2N3c4ccc(cc4C5(CCCCC5)C3=NC(=O)c12)C6CCNCC6	A1A1P	(12'r)-4'-chloro-9'-(piperidin-4-yl)-5'h-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-5'-one
NC(=O)C[C@H](NC(=O)c1c[nH]c(/C=C/C(=O)N2CCCCC2)c1c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4	A1A1Q	(4p)-n-[(1s)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(1e)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]-1h-pyrrole-3-carboxamide
CN1CCC(CC1)n2cc(cn2)c3[nH]c4ncc5C(=O)N(CN(C)c5c4c3)c6c(Cl)cccc6Cl	A1A1R	(8p)-3-(2,6-dichlorophenyl)-1-methyl-8-[1-(1-methylpiperidin-4-yl)-1h-pyrazol-4-yl]-1,2,3,7-tetrahydro-4h-pyrrolo[3',2':5,6]pyrido[4,3-d]pyrimidin-4-one
CN1CCN(CC1)c2ccc(Nc3ncc4N([C@@H](CN(C)c4n3)c5c(Cl)cccc5Cl)C(C)=O)cc2	A1A1S	1-[(6r)-6-(2,6-dichlorophenyl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropteridin-5(6h)-yl]ethan-1-one
C[C@@H](c1sccc1)c2n(C)c3nc(Nc4cnn(c4)C5CCN(C)CC5)ncc3c2C#N	A1A1T	7-methyl-2-{[1-(1-methylpiperidin-4-yl)-1h-pyrazol-4-yl]amino}-6-[(1r)-1-(thiophen-2-yl)ethyl]-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Cc1ncsc1c2ccc(cc2)[C@H](CN3CCOCC3)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](n5cc(nn5)[C@@H]6CC[C@H](CC6)CN7CC[C@H](CC7)c8ccc9c(c8)N%10c%11cccc(Cl)c%11C(=O)N=C%10C9%12CCCCC%12)C(C)(C)C	A1A1U	(4r)-1-[(2s)-2-{4-[(1s,4s)-4-({4-[(12's)-4'-chloro-5'-oxo-5'h-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-10'-yl]piperidin-1-yl}methyl)cyclohexyl]-1h-1,2,3-triazol-1-yl}-3,3-dimethylbutanoyl]-4-hydroxy-n-[(1r)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-(morpholin-4-yl)ethyl]-l-prolinamide
O[C@H]([C@H]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F	A1A1V	(11s,12r)-mefloquine
FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)NC[C@@H]3CN(C(=O)CO3)C45CC(C4)C5	A1A1W	n-{[(2r)-4-(bicyclo[1.1.1]pentan-1-yl)-5-oxomorpholin-2-yl]methyl}-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CCc1ccc(NC(=O)Cn2c(N)nc3ccccc23)nc1	A1A1X	2-(2-amino-1h-1,3-benzimidazol-1-yl)-n-(5-ethylpyridin-2-yl)acetamide
Nc1[nH]c2ccc(CCNC(=O)[C@@H]3CCN3C(=O)[C@H]4C[C@H](CCN4)c5ccccc5)cc2n1	A1A1Y	(2s)-n-[2-(2-amino-1h-1,3-benzimidazol-5-yl)ethyl]-1-[(2r,4s)-4-phenylpiperidine-2-carbonyl]azetidine-2-carboxamide
Nc1[nH]cc(n1)c2ccc(CNC(=O)Cc3ccc(N[S](=O)(=O)c4ccccc4)cc3)cc2	A1A1Z	n-{[4-(2-amino-1h-imidazol-4-yl)phenyl]methyl}-2-[4-(benzenesulfonamido)phenyl]acetamide
O[P](O)(=O)CC1=CC(=O)N(CC2CCCC2)c3cc(Br)ccc13	A1A20	{[7-bromo-1-(cyclopentylmethyl)-2-oxo-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid
Clc1ccc(cc1)[C@H](N2CCN(CC2)C(=O)c3cncc(Br)c3)c4ccccc4	A1A21	(5-bromopyridin-3-yl){4-[(r)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methanone
CN1C(=O)C=C(C[P](O)(O)=O)c2cc(F)c(cc12)C3CC3	A1A22	[(7-cyclopropyl-6-fluoro-1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
Cc1sc2nc(CSc3ncccc3C(O)=O)nc(N)c2c1C	A1A23	2-{[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}pyridine-3-carboxylic acid
NC1=Nc2sc(CNC3CCN(CC3)C[C@@](O)(Cn4cncn4)c5ccc(F)cc5F)cc2N(C1=O)c6ccc7OCCN(c8ccccc8)c7c6	A1A24	(1p)-3-amino-6-[({1-[(2r)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1h-1,2,4-triazol-1-yl)propyl]piperidin-4-yl}amino)methyl]-1-(4-phenyl-3,4-dihydro-2h-1,4-benzoxazin-6-yl)thieno[2,3-b]pyrazin-2(1h)-one
CN1C(=O)C=C(C[P](O)(O)=O)c2ccc(cc12)N3CCCC3	A1A25	{[1-methyl-2-oxo-7-(pyrrolidin-1-yl)-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid
NC1=Nc2sc(CNC3CCN(CC3)C[C@](O)(Cn4cncn4)c5ccc(F)cc5F)cc2N(C1=O)c6ccc7OCCN(c8ccccc8)c7c6	A1A26	(1p)-3-amino-6-[({1-[(2s)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1h-1,2,4-triazol-1-yl)propyl]piperidin-4-yl}amino)methyl]-1-(4-phenyl-3,4-dihydro-2h-1,4-benzoxazin-6-yl)thieno[2,3-b]pyrazin-2(1h)-one
NC1=Nc2sc(cc2N(C1=O)c3ccc4OCCN(c5ccccc5)c4c3)C(=O)NC6CCN(CC6)C[C@](O)(Cn7cncn7)c8ccc(F)cc8F	A1A27	(1p)-3-amino-n-{1-[(2s)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1h-1,2,4-triazol-1-yl)propyl]piperidin-4-yl}-2-oxo-1-(4-phenyl-3,4-dihydro-2h-1,4-benzoxazin-6-yl)-1,2-dihydrothieno[2,3-b]pyrazine-6-carboxamide
NC1=Nc2sc(cc2N(C1=O)c3ccc4OCCN(c5ccccc5)c4c3)C(=O)NC6CCN(CC6)C[C@@](O)(Cn7cncn7)c8ccc(F)cc8F	A1A28	(1p)-3-amino-n-{1-[(2r)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1h-1,2,4-triazol-1-yl)propyl]piperidin-4-yl}-2-oxo-1-(4-phenyl-3,4-dihydro-2h-1,4-benzoxazin-6-yl)-1,2-dihydrothieno[2,3-b]pyrazine-6-carboxamide
COc1cc(cc(OC)c1OC)c2nc3ccc(cc3n2C4CCC4)C(=O)NCCCN(C)C	A1A29	1-cyclobutyl-n-[3-(dimethylamino)propyl]-2-(3,4,5-trimethoxyphenyl)-1h-1,3-benzimidazole-6-carboxamide
Clc1ccc(cc1)C2(CC2)C(=O)NC[C@@H]3CN(C4Cc5ccccc5C4)C(=O)CO3	A1A2A	1-(4-chlorophenyl)-n-{[(2r)-4-(2,3-dihydro-1h-inden-2-yl)-5-oxomorpholin-2-yl]methyl}cyclopropane-1-carboxamide
COc1cc(F)cc(c1)N2[C@H](C)CN(C[C@H]2C)[S](=O)(=O)N3CCCN(CCCN(C[C@H](C)C3)[S](=O)(=O)c4ccc(cc4)N(C)C)CC5CCCCC5	A1A2B	4-{(3s)-9-(cyclohexylmethyl)-5-[(3r,5r)-4-(3-fluoro-5-methoxyphenyl)-3,5-dimethylpiperazine-1-sulfonyl]-3-methyl-1,5,9-triazacyclododecane-1-sulfonyl}-n,n-dimethylaniline
CN(C)C[C@H](O)CN1CCN(C1=O)c2cc(cc(c2OC(=O)N(C)c3ccc(F)cc3)C(F)(F)F)C(F)(F)F	A1A2C	2-{3-[(2r)-3-(dimethylamino)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl}-4,6-bis(trifluoromethyl)phenyl (4-fluorophenyl)(methyl)carbamate
CN(C(=O)Oc1c(cc(cc1C(F)(F)F)C(F)(F)F)N2CCN(CCO)C2=O)c3ccc(F)cc3	A1A2D	2-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl (4-fluorophenyl)(methyl)carbamate
O=C1CC[C@@H](N1)c2ccc(cc2)c3cc(CN4CCOCC4)c5ccc(cc5n3)C#N	A1A2E	4-[(morpholin-4-yl)methyl]-2-{4-[(2r)-5-oxopyrrolidin-2-yl]phenyl}quinoline-7-carbonitrile
C[C@H]1CCCN([C@H]1CO)c2ncnc3[nH]ccc23	A1A2F	[(2r,3s)-3-methyl-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
O[C@]1(CCC[S](=O)(=O)C1)CNc2ncnc3[nH]ccc23	A1A2G	(3r)-3-hydroxy-3-{[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione
C1CC1Nc2sc(SCc3nnnn3c4ccccc4)nn2	A1A2H	n-cyclopropyl-5-{[(1-phenyl-1h-tetrazol-5-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
CC(C)[C@@H](CN)C(O)=O	A1A2I	(2s)-2-(aminomethyl)-3-methylbutanoic acid
N[C@H]1C[C@H](N(C1)C(=O)c2ccccc2)C(O)=O	A1A2J	(2s,4s)-4-amino-1-benzoylpyrrolidine-2-carbaldehyde
N[C@H](Cc1cn(CC(O)=O)nn1)C(O)=O	A1A2K	3-[1-(carboxymethyl)-1h-1,2,3-triazol-4-yl]-d-alanine
CN(C)CCNC(=O)c1cc2n(CC3CCCCC3)ncc2cc1Cc4ccc(F)cc4F	A1A2L	1-(cyclohexylmethyl)-5-[(2,4-difluorophenyl)methyl]-n-[2-(dimethylamino)ethyl]-1h-indazole-6-carboxamide
CC(C)Cn1ncc2cc(Cc3ccc(F)cc3F)c(cc12)C(=O)NCCN(C)C	A1A2O	5-[(2,4-difluorophenyl)methyl]-n-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-1h-indazole-6-carboxamide
N[C@@H]1CC[C@@H](CC1)CNc2nccc(Nc3sc(cn3)C4CC4)n2	A1A2P	n~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-n~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine
N[C@@H]1CC[C@@H](CC1)CNc2nccc(Nc3sc(cn3)C(F)(F)F)n2	A1A2Q	n~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-n~4~-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine
O=C(CC#N)NC12CC(C1)(C2)Nc3cncc(Nc4sc(cn4)C5CC5)n3	A1A2R	2-cyano-n-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]acetamide
N[C@H]1CC[C@@H](CNc2nccc(Nc3sc(cn3)C4CC4)n2)C[C@@H]1c5cccc(Cl)c5	A1A2S	n~2~-{[(1r,3r,4s)-4-amino-3-(3-chlorophenyl)cyclohexyl]methyl}-n~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine
O=C(NC12CC(C1)(C2)Nc3cncc(Nc4sc(cn4)C5CC5)n3)C6(CNC6)C#N	A1A2T	3-cyano-n-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]azetidine-3-carboxamide
COCCOc1cc2ncnc(Nc3ccc(C)c(c3)C#C)c2cc1OCCOC	A1A2V	4-methyl erlotinib
COc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1	A1A2Y	5-methoxy-l-tryptophan
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](Cc2c[nH]c3ccccc23)C(O)=O)c1O	A1A2Z	n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-l-tryptophan
C[S](=O)(=O)N1CCC[C@@H](C1)C(O)=O	A1A30	(3s)-1-(methanesulfonyl)piperidine-3-carboxylic acid
C[C@@H](O)Cn1ccnc1C	A1A31	(2r)-1-(2-methyl-1h-imidazol-1-yl)propan-2-ol
C[C@@H](C[S](N)(=O)=O)c1ccccc1	A1A32	(2r)-2-phenylpropane-1-sulfonamide
CC(C)N1CCC[C@@H](CO)C1	A1A33	[(3s)-1-(propan-2-yl)piperidin-3-yl]methanol
COCC(=O)NCc1ccc(C)cc1	A1A34	2-methoxy-n-[(4-methylphenyl)methyl]acetamide
CN(C)C(=O)N1CCN(CC1)C(=O)N(C)C	A1A35	n~1~,n~1~,n~4~,n~4~-tetramethylpiperazine-1,4-dicarboxamide
CCc1sc(CNC)cn1	A1A36	1-(2-ethyl-1,3-thiazol-5-yl)-n-methylmethanamine
Cc1cccc(NC[C@H]2CCNC2)n1	A1A37	6-methyl-n-{[(3s)-pyrrolidin-3-yl]methyl}pyridin-2-amine
CN(C(C)=O)c1cccnc1	A1A38	n-methyl-n-(pyridin-3-yl)acetamide
CN[C@H]1CCCN(C1)c2cccnn2	A1A39	(3r)-n-methyl-1-(pyridazin-3-yl)piperidin-3-amine
CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2C\C=C\Cn4c(NC(=O)c5cc(C)nn5CC)nc6cc(cc(OC)c46)C(N)=O)C(N)=O	A1A3A	1,1'-[(2e)-but-2-ene-1,4-diyl]bis{2-[(1-ethyl-3-methyl-1h-pyrazole-5-carbonyl)amino]-7-methoxy-1h-1,3-benzimidazole-5-carboxamide}
CN1C(=O)C=C(C[P](O)(O)=O)c2cc(F)c(cc12)N3CCCC3	A1A3B	{[6-fluoro-1-methyl-2-oxo-7-(pyrrolidin-1-yl)-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid
CNC(=O)[C@@H]1C[C@H](C1)n2c3cc(ccc3nc2c4cc(OC)c(OC)c(OC)c4)C(=O)NCCCN(C)C	A1A3C	n-[3-(dimethylamino)propyl]-1-[(1r,3r)-3-(methylcarbamoyl)cyclobutyl]-2-(3,4,5-trimethoxyphenyl)-1h-1,3-benzimidazole-6-carboxamide
CNC(=O)[C@H]1C[C@@H](C1)n2c3cc(ccc3nc2c4cc(OC)c(OC)c(OC)c4)C(=O)NCC5CCN(C)CC5	A1A3D	1-[(1r,3r)-3-(methylcarbamoyl)cyclobutyl]-n-[(1-methylpiperidin-4-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-1h-1,3-benzimidazole-6-carboxamide
CC[C@H]1N=C(N)N=C(N)N1c2ccc(Cl)cc2	A1A3E	(6s)-1-(4-chlorophenyl)-6-ethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
CNCc1cc(cc(c1)c2cc(C)cc(N)n2)C#N	A1A3F	(3p)-3-(6-amino-4-methylpyridin-2-yl)-5-[(methylamino)methyl]benzonitrile
Nc1ncnc2n(cnc12)[C@@H]3C[C@H](O)[C@H](CO[P](O)(=O)Oc4ccc(C[C@@H](NC(=O)[C@@H]5CCCN5)C(O)=O)cc4)O3	A1A3G	(2r)-3-(4-{[(s)-{[(2r,3r,5r)-5-(6-amino-9h-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}phenyl)-2-{[(2r)-pyrrolidine-2-carbonyl]amino}propanoic acid (non-preferred name)
N[C@@H](Cc1ccc(O[P](O)(=O)OC[C@@H]2O[C@H](C[C@@H]2O)n3cnc4c(N)ncnc34)cc1)C(O)=O	A1A3H	(2r)-2-amino-3-(4-{[(r)-{[(2r,3r,5r)-5-(6-amino-9h-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}phenyl)propanoic acid (non-preferred name)
NCCNC(=O)C1=CN(CCS1)c2ncnc3[nH]ccc23	A1A3I	n-(2-aminoethyl)-4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2h-1,4-thiazine-6-carboxamide
NCCNC(=O)C1=CN(CCS1)c2ncnc3nc[nH]c23	A1A3J	n-(2-aminoethyl)-4-(7h-purin-6-yl)-3,4-dihydro-2h-1,4-thiazine-6-carboxamide
C[C@@H](Oc1cccc(c1)c2[nH]ncc2)c3cncc(c3)c4[nH]cc(Cl)n4	A1A3K	(3p)-3-(4-chloro-1h-imidazol-2-yl)-5-[(1r)-1-{[(3m)-3-(1h-pyrazol-5-yl)phenyl]oxy}ethyl]pyridine
NC1=NC(=O)N(C=C1)[C@H]2C[C@@](N)(O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O2	A1A3L	4-amino-1-{(3xi)-3-c-amino-2-deoxy-5-o-[(s)-hydroxy(phosphonooxy)phosphoryl]-beta-d-threo-pentofuranosyl}pyrimidin-2(1h)-one
OC(=O)[C@@H]1CC=NN1	A1A3M	(5s)-4,5-dihydro-1h-pyrazole-5-carboxylic acid
O=C(N[C@@H]1CN(CC[C@H]1c2ccccc2)C(=O)c3cccn4cncc34)c5[nH]ccc5	A1A3N	n-{(3s,4s)-1-[(4s)-imidazo[1,5-a]pyridine-8-carbonyl]-4-phenylpiperidin-3-yl}-1h-pyrrole-2-carboxamide
[O-][N+](=O)c1cccc(c1)c2ccccc2N3CCN(CC3)C(=O)c4cccn5cncc45	A1A3O	[(4r)-imidazo[1,5-a]pyridin-8-yl]{4-[(1m)-3'-nitro[1,1'-biphenyl]-2-yl]piperazin-1-yl}methanone
CC(=O)c1ccc(NC(=O)CN2CCCC2)cc1	A1A3P	n-(4-acetylphenyl)-2-(pyrrolidin-1-yl)acetamide
C[C@H](NC(C)=O)c1nnc2ccccn12	A1A3Q	n-{(1r)-1-[(4s)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}acetamide
C[C@H]1CN(Cc2nnsc2Cl)[C@H](C)CO1	A1A3R	(2s,5r)-4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-2,5-dimethylmorpholine
CN(CC(=O)N1CCCCC1)[S](C)(=O)=O	A1A3S	n-methyl-n-[2-oxo-2-(piperidin-1-yl)ethyl]methanesulfonamide
Cn1cc(CN2CCNCC2)cn1	A1A3T	1-[(1-methyl-1h-pyrazol-4-yl)methyl]piperazine
C[C@H](NC1CC1)c2cccnc2	A1A3U	n-[(1s)-1-(pyridin-3-yl)ethyl]cyclopropanamine
C[C@@H](O)CNC1CCCCC1	A1A3V	(2r)-1-(cyclohexylamino)propan-2-ol
CC[C@H](NC)c1ccncc1	A1A3W	(1r)-n-methyl-1-(pyridin-4-yl)propan-1-amine
C[C@H]1CCCCN1CCN	A1A3X	2-[(2s)-2-methylpiperidin-1-yl]ethan-1-amine
CC1(C)CCCN1CCN	A1A3Y	2-(2,2-dimethylpyrrolidin-1-yl)ethan-1-amine
CCN(CC)C(=O)c1ccccc1C	A1A3Z	n,n-diethyl-2-methylbenzamide
COc1c(F)c(F)cc(c1F)c2c(sc3cc(F)ccc23)C(O)=O	A1A40	(3m)-6-fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
Nc1sc(SCCN2C(=O)Oc3ccccc23)nn1	A1A41	3-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,3-benzoxazol-2(3h)-one
C[C@H]1CC[C@H](CN1C(=O)c2ccc3NC(=O)COc3c2)C(O)=O	A1A42	(3r,6s)-6-methyl-1-(3-oxo-3,4-dihydro-2h-1,4-benzoxazine-7-carbonyl)piperidine-3-carboxylic acid
CCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[P](O)(=O)OCCN)NC(=O)CCCCCCCCCCC	A1A43	2-aminoethyl (2s,3r,4e)-2-dodecanamido-3-hydroxyheptadec-4-en-1-yl hydrogen (s)-phosphate
CCCCCCCCCCCC/C=C/[C@H]1O[P](O)(=O)OC[C@@H]1NC(=O)CCCCCCCCCCC	A1A44	n-{(2s,4r,5s)-2-hydroxy-2-oxo-4-[(1e,7z)-tetradeca-1,7-dien-1-yl]-1,3,2lambda~5~-dioxaphosphinan-5-yl}dodecanamide
CC(C)(Sc1nc2ncccc2n1Cc3ccc(Br)c4ccccc34)C(O)=O	A1A45	2-({1-[(4-bromonaphthalen-1-yl)methyl]-1h-imidazo[4,5-b]pyridin-2-yl}sulfanyl)-2-methylpropanoic acid
CC(=O)[C@@H](O)[C@H](CO)N[C@@H](Cc1ccc(O)cc1)C(O)=O	A1A46	(2s)-2-{[(2s,3s)-1,3-dihydroxy-4-oxopentan-2-yl]amino}-3-(4-hydroxyphenyl)propanoic acid
OC(=O)[C@@H]1CCCN1[S](=O)(=O)c2cccc3NSNc23	A1A47	1-[(1r,6s,8r)-8lambda~4~-thia-7,9-diazatetracyclo[4.3.0.0~1,8~.0~6,8~]nona-2,4-diene-2-sulfonyl]-l-proline
OC(=O)CCC(=N)C1=NC(=C\c2c[nH]c3ccccc23)/C(=O)N1CC(O)=O	A1A48	(4z)-4-{(4z)-1-(carboxymethyl)-4-[(1h-indol-3-yl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-2-yl}-4-iminobutanoic acid
OC[C@H](Cc1ccccc1)Nc2ncnc3[nH]ccc23	A1A49	(2s)-3-phenyl-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
CCc1sc(NC(=O)[C@H]2CCCO2)nn1	A1A4A	(2s)-n-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
C[C@H]1CCCCN1C(=O)c2scnc2C	A1A4B	[(2r)-2-methylpiperidin-1-yl](4-methyl-1,3-thiazol-5-yl)methanone
CC1=C(C[P](O)(O)=O)c2ccc(cc2N(CC3CCCC3)C1=O)N4CCCC4	A1A4C	{[1-(cyclopentylmethyl)-3-methyl-2-oxo-7-(pyrrolidin-1-yl)-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid
CN1C(=O)C=C(C[P](O)(O)=O)c2ccc(cc12)C3CC3	A1A4D	[(7-cyclopropyl-1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4C#C[C@@]5(C)CCCN5C(=O)/C=C/CN(C)C	A1A4E	(2p)-3-(3-chloro-2-methoxyanilino)-2-[3-({(2r)-1-[(2e)-4-(dimethylamino)but-2-enoyl]-2-methylpyrrolidin-2-yl}ethynyl)pyridin-4-yl]-1,5,6,7-tetrahydro-4h-pyrrolo[3,2-c]pyridin-4-one
O=[S](=O)(Nc1[nH]nc(CC2CCCCC2)c1)c3ccccc3Cn4ccnc4	A1A4F	n-[3-(cyclohexylmethyl)-1h-pyrazol-5-yl]-2-[(1h-imidazol-1-yl)methyl]benzene-1-sulfonamide
O=C1CCC(=O)N1c2ccc(NNc3ccccc3)cc2	A1A4G	1-[4-(2-phenylhydrazin-1-yl)phenyl]pyrrolidine-2,5-dione
COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O	A1A4H	(r)-reticuline
COc1ccc2C[C@H]3c4cc5OCOc5cc4CC[N@@+]3(C)Cc2c1OC	A1A4I	(s)-cis-n-methylcanadine
COc1ccc2C[C@H]3c4cc(OC)c(OC)cc4CC[N@@+]3(C)Cc2c1OC	A1A4J	n-methyltetrahydropalmatine
O=C(NCCCc1cccnc1)[C@H](Cc2ccccc2)SC[C@H](Cc3cccc4ccccc34)NC(=O)c5cccnc5	A1A4K	n-[(2s)-1-(naphthalen-1-yl)-3-{[(2s)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide
CCC1=NN(CC(=O)Nc2ccncn2)C(=O)c3cc4sccc4n13	A1A4L	2-[(4s)-5-ethyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8h)-yl]-n-(pyrimidin-4-yl)acetamide
CCN1C(=O)N(N=C1CO)c2cc3C(=NN(C(=O)c3cc2F)c4ccccc4C)[C@@H](C)C(F)(F)F	A1A4M	(2m,6p)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-[(2r)-1,1,1-trifluoropropan-2-yl]phthalazin-1(2h)-one
CCN1C(=O)N(N=C1CO)c2cc3C(=NN(C(=O)c3cc2F)c4ccccc4C)C(C)C	A1A4N	(2m,6p)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)phthalazin-1(2h)-one
CCN1C(=O)N(N=C1CO)c2cc3N(C[C@@H](C(=O)c3cc2F)c4ccccc4C)C(C)C	A1A4O	(3s,7p)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl]-6-fluoro-3-(2-methylphenyl)-1-(propan-2-yl)-2,3-dihydroquinolin-4(1h)-one
CCN1C(=O)N(N=C1CO)c2cc3N(C=C(C(=O)c3cc2F)c4ccccc4C)C(C)C	A1A4P	(3p,7p)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl]-6-fluoro-3-(2-methylphenyl)-1-(propan-2-yl)quinolin-4(1h)-one
COc1c2ccccc2n3c1c4[nH]c5ccc(Cl)cc5c4[C@@]6(O)C(=O)N(C)C(=O)[C@@]36O	A1A4Q	cladoniamide a
CC(C)(C)c1ccc(cc1Cl)N2[C@@H]([C@@H](C(O)=O)c3ccccc3C2=O)c4ccc5OCCOc5c4	A1A4R	(3s,4s)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
O=C(NCCCc1cccnc1)[C@@H](Cc2ccccc2)SC[C@H](Cc3c[nH]c4ccccc34)NC(=O)c5cccnc5	A1A4S	n-[(2s)-1-(1h-indol-3-yl)-3-{[(2r)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide
CC(C)(C)C(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccc(cc3)c4ccccc4	A1A4T	n-[(2s)-1-([1,1'-biphenyl]-4-yl)-3-{[(2r)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]-2,2-dimethylpropanamide
O=C(NCCCc1cccnc1)[C@@H](Cc2ccccc2)SC[C@H](Cc3ccccc3)N[S](=O)(=O)c4ccccc4	A1A4U	(2r)-2-{[(2s)-2-(benzenesulfonamido)-3-phenylpropyl]sulfanyl}-3-phenyl-n-[3-(pyridin-3-yl)propyl]propanamide
O=C(NCCCc1cccnc1)[C@@H](Cc2ccccc2)SC[C@H](Cc3cccc4ccccc34)NC(=O)c5cccnc5	A1A4V	n-[(2s)-1-(naphthalen-1-yl)-3-{[(2r)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide
CCn1nc(C)cc1C(=O)N=C2N(C)c3cc(ccc3N2CC(/C)=C(\C)CN4C(=NC(=O)c5cc(C)nn5CC)N(C)c6cc(cc(OCc7cccc(OC)c7)c46)C(N)=O)C(N)=O	A1A4W	(2e)-1-[(2e)-4-{(2e)-5-carbamoyl-2-[(1-ethyl-3-methyl-1h-pyrazole-5-carbonyl)imino]-3-methyl-2,3-dihydro-1h-1,3-benzimidazol-1-yl}-2,3-dimethylbut-2-en-1-yl]-2-[(1-ethyl-3-methyl-1h-pyrazole-5-carbonyl)imino]-7-[(3-methoxyphenyl)methoxy]-3-methyl-2,3-dihydro-1h-1,3-benzimidazole-5-carboxamide
CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2CCCNC(=O)OCc4ccccc4)C(N)=O	A1A4X	benzyl (3-{5-carbamoyl-2-[(1-ethyl-3-methyl-1h-pyrazole-5-carbonyl)amino]-7-methoxy-1h-1,3-benzimidazol-1-yl}propyl)carbamate
C[S](=O)(=O)CCCN	A1A4Y	3-(methanesulfonyl)propan-1-amine
CNc1ccc(N[S](=O)(=O)c2sc3c(C)cccc3c2)cn1	A1A50	7-methyl-n-[6-(methylamino)pyridin-3-yl]-1-benzothiophene-2-sulfonamide
CCOC(=O)c1nn(C)c(Cc2ccc(nc2)C(F)(F)F)c1C	A1A51	ethyl 1,4-dimethyl-5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1h-pyrazole-3-carboxylate
Cn1nc(C(=O)NC2CC2)c(C)c1Cc3ccc(nc3)C(F)(F)F	A1A52	n-cyclopropyl-1,4-dimethyl-5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1h-pyrazole-3-carboxamide
Cn1nc2C(=O)N(C=C(C)c2c1Cc3ccc(nc3)C(F)(F)F)C4CC4	A1A53	6-cyclopropyl-2,4-dimethyl-3-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,6-dihydro-7h-pyrazolo[3,4-c]pyridin-7-one
CC(=O)Nc1cccc2c1[nH]c3ncnc(NN4CCCC4=O)c23	A1A54	n-{4-[(2-oxopyrrolidin-1-yl)amino]-9h-pyrimido[4,5-b]indol-8-yl}acetamide
CCNC(=O)Nc1cccc2c1[nH]c3ncnc(NN4C(=O)CCC4(C)C)c23	A1A55	n-{4-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)amino]-9h-pyrimido[4,5-b]indol-8-yl}-n'-ethylurea
NC(=O)[C@]1(O)CCN(C1)c2ncnc3[nH]ccc23	A1A56	(3s)-3-hydroxy-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
NC(=O)[C@@]1(O)CCN(C1)c2ncnc3[nH]ccc23	A1A57	(3r)-3-hydroxy-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
OC[C@@H]1C[C@H](F)CN1c2ncnc3[nH]ccc23	A1A58	[(2s,4s)-4-fluoro-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
CCN1C=C(C2CC2)c3c(CN4CCC5(CCC5)CC4)n(C)nc3C1=O	A1A59	3-[(7-azaspiro[3.5]nonan-7-yl)methyl]-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7h-pyrazolo[3,4-c]pyridin-7-one
OC[C@@H](Cc1ccccc1)Nc2ncnc3[nH]ccc23	A1A5A	(2r)-3-phenyl-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OC(=O)c1sccc1NC(=O)c2ccc3OCOc3c2	A1A5B	3-[(2h-1,3-benzodioxole-5-carbonyl)amino]thiophene-2-carboxylic acid
Cc1sc2ncnc(Sc3ccccc3C(O)=O)c2c1C	A1A5C	2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]benzoic acid
C[C@H](CNC(=O)c1ccc2NC(=O)CCc2c1)C(O)=O	A1A5D	(2r)-2-methyl-3-[(2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)amino]propanoic acid
C[C@@H](CNC(=O)c1ccc2NC(=O)CCc2c1)C(O)=O	A1A5E	(2s)-2-methyl-3-[(2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)amino]propanoic acid
Cc1ccc2O[C@@H](CCc2c1)C(=O)Nc3nnc4CCCCn34	A1A5F	(2s)-6-methyl-n-[(4s)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3,4-dihydro-2h-1-benzopyran-2-carboxamide
OC(=O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c3oc4ccccc4n3	A1A5G	n-(1,3-benzoxazole-2-carbonyl)-o-[4-(piperidin-4-yl)butyl]-l-tyrosine
CCN1CCC2(CC2)[C@H](C1)Oc3ccc4C(=O)N(Cc4c3)[C@H]5CCC(=O)NC5=O	A1A5H	(3s)-3-(5-{[(4r)-6-ethyl-6-azaspiro[2.5]octan-4-yl]oxy}-1-oxo-1,3-dihydro-2h-isoindol-2-yl)piperidine-2,6-dione
CCN1C[C@@H](CC[C@@H]1C)Oc2ccc3C(=O)N(Cc3c2)[C@H]4CCC(=O)NC4=O	A1A5I	(3s)-3-(5-{[(3r,6s)-1-ethyl-6-methylpiperidin-3-yl]oxy}-1-oxo-1,3-dihydro-2h-isoindol-2-yl)piperidine-2,6-dione
Cc1sc2N=NN(CCN3C(=O)c4ccccc4[S]3(=O)=O)C(=O)c2c1	A1A5J	2-[2-(6-methyl-4-oxothieno[2,3-d][1,2,3]triazin-3(4h)-yl)ethyl]-1h-1lambda~6~,2-benzothiazole-1,1,3(2h)-trione
C[C@@H]1CCN(C[C@@H]1C(O)=O)C(=O)c2ccc3n(C)c(CO)nc3c2	A1A5K	(3r,4r)-1-[2-(hydroxymethyl)-1-methyl-1h-1,3-benzimidazole-5-carbonyl]-4-methylpiperidine-3-carboxylic acid
CO[C@@H]1CCN(C[C@@H]1F)c2nccc(Nc3cc4n(cc(C)n4C5CCC6(CC5)OCCO6)n3)n2	A1A5L	(4s)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-n-{2-[(3s,4r)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1h-imidazo[1,2-b]pyrazol-6-amine
Cn1nc2C(=O)N(C=C(C)c2c1Cc3ccc(cc3)C(F)(F)F)C4CC4	A1A5P	6-cyclopropyl-2,4-dimethyl-3-{[4-(trifluoromethyl)phenyl]methyl}-2,6-dihydro-7h-pyrazolo[3,4-c]pyridin-7-one
Cn1nc2C(=O)N(N=C(C3CC3)c2c1Cc4ccc(c(F)c4)C(F)(F)F)C5CC5	A1A5Q	4,6-dicyclopropyl-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-2-methyl-2,6-dihydro-7h-pyrazolo[3,4-d]pyridazin-7-one
CC(C)([C@H](O)CCl)n1cc(C[C@H](N)C(O)=O)c2ccccc12	A1A5S	1-[(3s)-4-chloro-3-hydroxy-2-methylbutan-2-yl]-l-tryptophan
CCCCOC[C@@H](C)C[C@H](NC)C(O)=O	A1A5T	(4s)-5-butoxy-n-methyl-l-leucine
Cc1ccc(cc1)c2ncc(OC[C@@H]3CCNC3)cc2c4ccc(cc4)C#N	A1A5U	4-[2-(4-methylphenyl)-5-{[(3r)-pyrrolidin-3-yl]methoxy}pyridin-3-yl]benzonitrile
COC1CCN(CC1)c2nccc(Nc3cc4n(cc(C)n4C(C)C)n3)n2	A1A5V	(4s)-n-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-methyl-1-(propan-2-yl)-1h-imidazo[1,2-b]pyrazol-6-amine
OC(=O)[C@@H](N1Sc2ccccc2C1=O)c3ccccc3	A1A5W	(2s)-(3-oxo-1,2-benzothiazol-2(3h)-yl)(phenyl)acetic acid
CC(C)n1nnnc1SCc2c(sc3cccc(F)c23)C(O)=O	A1A5X	4-fluoro-3-({[1-(propan-2-yl)-1h-tetrazol-5-yl]sulfanyl}methyl)-1-benzothiophene-2-carboxylic acid
OC(=O)[C@@H]1CCC2(CCCC2)N(C1)C(=O)c3cc4CCC(=O)Nc4cc3F	A1A5Y	(8r)-6-(7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)-6-azaspiro[4.5]decane-8-carboxylic acid
CCNC(=O)Nc1cccc2c1[nH]c3ncnc(NN4CCCC4=O)c23	A1A5Z	n-ethyl-n'-{4-[(2-oxopyrrolidin-1-yl)amino]-9h-pyrimido[4,5-b]indol-8-yl}urea
OC[C@H](Cc1cocc1)Nc2ncnc3[nH]ccc23	A1A60	(2s)-3-(furan-3-yl)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OC[C@@H]1CC2(CCOCC2)CN1c3ncnc4[nH]ccc34	A1A61	[(3s)-2-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methanol
OC[C@@H]1CC2(CCCC2)CN1c3ncnc4[nH]ccc34	A1A62	[(3s)-2-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.4]nonan-3-yl]methanol
OC[C@@H](COCc1ccccc1)Nc2ncnc3[nH]ccc23	A1A63	(2s)-3-(benzyloxy)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OC[C@H](COCc1ccccc1)Nc2ncnc3[nH]ccc23	A1A64	(2r)-3-(benzyloxy)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
CC(C)(O)[C@@H]1CCCN1c2ncnc3[nH]ccc23	A1A65	2-[(2s)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
OC[C@@H]1CC2(CC2)CN1c3ncnc4[nH]ccc34	A1A66	[(6s)-5-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-6-yl]methanol
OC[C@H](Cc1sccc1)Nc2ncnc3[nH]ccc23	A1A68	(2s)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(thiophen-2-yl)propan-1-ol
CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3cc[nH]n3	A1A69	(2r)-3-methyl-2-{[(6p)-6-(1h-pyrazol-3-yl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol
OC(=O)[C@@H](N1CC[C@H](C1)OCCCCc2ccc3CCCNc3n2)c4ccccc4	A1A6A	(2s)-phenyl{(3s)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid
OC(=O)[C@@H](N1CC[C@H](C1)OCCCCc2ccc3CCCNc3n2)c4ccccc4C5CC5	A1A6B	(2s)-(2-cyclopropylphenyl){(3r)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid
N[C@H](CO)C[C@@H]1CCCNC1=O	A1A6C	(3s)-3-[(2s)-2-amino-3-hydroxypropyl]piperidin-2-one
Cn1nc2C(=O)N(N=Cc2c1[C@@](N)(C3CC3)c4ccc(c(Cl)c4)C(F)(F)F)C5CC5	A1A6D	3-[(r)-amino[3-chloro-4-(trifluoromethyl)phenyl](cyclopropyl)methyl]-6-cyclopropyl-2-methyl-2,6-dihydro-7h-pyrazolo[3,4-d]pyridazin-7-one
CCN1C=C(C2CC2)c3c([C@H](N)c4ccc(nc4)C(F)(F)F)n(C)nc3C1=O	A1A6E	3-{(r)-amino[6-(trifluoromethyl)pyridin-3-yl]methyl}-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7h-pyrazolo[3,4-c]pyridin-7-one
s1c2ccccc2nc1c3cnn4cccnc34	A1A6F	(8r)-3-(1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine
OC(=O)[C@@H](N1CC[C@H](C1)OCCCCc2ccc3CCCNc3n2)c4cc(F)ccc4[C@@H]5CCCCO5	A1A6H	(2s)-{5-fluoro-2-[(2s)-oxan-2-yl]phenyl}{(3r)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid
OC(=O)[C@@H](N1CC[C@H](C1)OCCCCc2ccc3CCCNc3n2)c4cc(F)ccc4[C@@H]5CCC6(CC6)CO5	A1A6I	(2s)-{5-fluoro-2-[(6s)-5-oxaspiro[2.5]octan-6-yl]phenyl}{(3r)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid
CCn1ccc(n1)c2cc(cc(c2)c3cnn(C)c3)[C@@H](C)NC(=O)c4ccccc4CCC(=O)NNC(=O)CCC(=O)N5CC(C)(C)C5	A1A6J	2-(3-{2-[4-(3,3-dimethylazetidin-1-yl)-4-oxobutanoyl]hydrazin-1-yl}-3-oxopropyl)-n-{(1r)-1-[(3p,5p)-3-(1-ethyl-1h-pyrazol-3-yl)-5-(1-methyl-1h-pyrazol-4-yl)phenyl]ethyl}benzamide
COCCN1CCN(CC1)c2nc3c(cc(nc3N4C[C@H]5C[C@@H]4CO5)n6ncc7c(C)nc(cc67)c8cnccc8OC)n2C	A1A6K	(6m)-1-{2-[4-(2-methoxyethyl)piperazin-1-yl]-1-methyl-4-[(1s,4r)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1h-imidazo[4,5-c]pyridin-6-yl}-6-(4-methoxypyridin-3-yl)-4-methyl-1h-pyrazolo[4,3-c]pyridine
CCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c3ccc(cc3)N(C)C)cc1	A1A6L	n-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-n-{[4-(2-ethylhydrazine-1-carbonyl)phenyl]methyl}benzamide
COc1cc2[nH]nc(c3cnn(C)c3)c2cc1C(=O)Nc4c(C)cccc4C	A1A6M	(3p)-n-(2,6-dimethylphenyl)-6-methoxy-3-(1-methyl-1h-pyrazol-4-yl)-1h-indazole-5-carboxamide
CC[C@@]1(O)CCN(C1)c2ncnc3[nH]ccc23	A1A6N	(3r)-3-ethyl-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
O[C@@H]1CN(C[C@H]1F)c2ncnc3[nH]ccc23	A1A6O	(3r,4r)-4-fluoro-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
OC[C@H]1C[C@@H](O)CN1c2ncnc3[nH]ccc23	A1A6P	(3r,5r)-5-(hydroxymethyl)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
O[C@H]1COC[C@@H]1Nc2ncnc3[nH]ccc23	A1A6Q	(3r,4s)-4-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]oxolan-3-ol
Nc1nc(Cl)nc2n(ccc12)[C@H]3C[C@H](O)[C@@](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(O3)C#C	A1A6R	2-chloro-7-{(4xi)-2-deoxy-4-ethynyl-5-o-[(r)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-d-erythro-pentofuranosyl}-7h-pyrrolo[2,3-d]pyrimidin-4-amine
OC[C@H](O)[C@H]1CCCN1c2ncnc3[nH]ccc23	A1A6U	(1r)-1-[(2r)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]ethane-1,2-diol
Cc1c[nH]c2ncnc(NCC3(O)CCC3)c12	A1A6V	1-{[(5-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclobutan-1-ol
OC[C@H]1CC2(CN1c3ncnc4[nH]ccc34)OCCO2	A1A6X	[(8r)-7-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]methanol
OC[C@H](Cc1scnc1)Nc2ncnc3[nH]ccc23	A1A6Y	(2s)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(1,3-thiazol-5-yl)propan-1-ol
CC1(C)C[C@@H](CO)N(C1)c2ncnc3[nH]ccc23	A1A6Z	[(2s)-4,4-dimethyl-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
OC[C@@H]1COCCN1c2ncnc3[nH]ccc23	A1A70	[(3r)-4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-3-yl]methanol
OC[C@H]1COCCN1c2ncnc3[nH]ccc23	A1A71	[(3s)-4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-3-yl]methanol
OC[C@@H](Nc1ncnc2[nH]ccc12)[C@H](O)c3ccc(Cl)cc3	A1A72	(1r,2r)-1-(4-chlorophenyl)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propane-1,3-diol
OC[C@H](Nc1ncnc2[nH]ccc12)[C@H](O)c3ccc(Cl)cc3	A1A73	(1r,2s)-1-(4-chlorophenyl)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propane-1,3-diol
CC(C)(C)[C@@H]1CC[C@H](CO)N(C1)c2ncnc3[nH]ccc23	A1A75	[(2r,5s)-5-tert-butyl-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
OC[C@@H]1C[C@@H]2CCC[C@@H]2N1c3ncnc4[nH]ccc34	A1A76	[(2s,3as,6as)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-2-yl]methanol
CN1CCN([C@@H](CO)C1)c2ncnc3[nH]ccc23	A1A77	[(2r)-4-methyl-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]methanol
CC(C)(C)[C@@H]1CCN([C@H](CO)C1)c2ncnc3[nH]ccc23	A1A78	[(2s,4r)-4-tert-butyl-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
C[C@]1(O)[C@@H](O)[C@@H](O[C@@H]1[C@H](O)c2ccc(Cl)c(Cl)c2)n3ccc4c(N)ncnc34	A1A79	7-[(3xi,5r)-5-c-(3,4-dichlorophenyl)-3-c-methyl-beta-d-ribofuranosyl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CC(C)[C@H](CO)Nc1ncnc2[nH]c3c(N)cccc3c12	A1A7A	(2r)-2-[(8-amino-9h-pyrimido[4,5-b]indol-4-yl)amino]-3-methylbutan-1-ol
O=C1CC[C@H](N1Nc2ncnc3[nH]c4ccccc4c23)c5sccc5	A1A7B	(5s)-1-[(9h-pyrimido[4,5-b]indol-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one
Clc1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4)c12	A1A7C	(5s)-1-[(5-chloro-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one
Clc1[nH]c2ncnc(NN3[C@@H](CCC3=O)c4sccc4)c2c1	A1A7D	(5s)-1-[(6-chloro-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one
Clc1[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4)c2c1	A1A7E	(5s)-1-[(6-chloro-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one
Brc1[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4)c2c1	A1A7F	(5s)-1-[(6-bromo-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one
CCc1c[nH]c2ncnc(NN3[C@@H](C)CCC3=O)c12	A1A7G	(5s)-1-[(5-ethyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpyrrolidin-2-one
Brc1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4)c12	A1A7H	(5s)-1-[(5-bromo-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one
CCc1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4)c12	A1A7I	(5s)-1-[(5-ethyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one
NC(=O)c1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4sccc4)c12	A1A7J	4-{[(5s)-2-oxo-5-(thiophen-2-yl)pyrrolidin-1-yl]amino}-7h-pyrrolo[2,3-d]pyrimidine-5-carboxamide
Ic1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4sccc4)c12	A1A7K	(5s)-1-[(5-iodo-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one
OC(=O)C[C@@H](NC(=O)c1cccc2ncnn12)c3ccc(F)cc3F	A1A7L	(3r)-3-(2,4-difluorophenyl)-3-{[(4r)-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino}propanoic acid
OC(=O)C[C@@H](NC(=O)c1cncc2CCCc12)c3ccc(F)cc3F	A1A7M	(3r)-3-(2,4-difluorophenyl)-3-[(6,7-dihydro-5h-cyclopenta[c]pyridine-4-carbonyl)amino]propanoic acid
O=C1CCCN1Nc2cc(Nc3ccc4[nH]ncc4c3)ncn2	A1A7O	1-({6-[(1h-indazol-5-yl)amino]pyrimidin-4-yl}amino)pyrrolidin-2-one
Fc1cccnc1c2cncnc2NN3CCCC3=O	A1A7P	1-{[(5p)-5-(3-fluoropyridin-2-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(c3)c4c[nH]c5nc(Cl)nc(N6CCOCC6)c45)C(C)(C)C	A1A7Q	n-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]-n'-{(3m)-3-[2-chloro-4-(morpholin-4-yl)-7h-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl}urea
CO[C@]12CC[C@]34C[C@@]1(C)[C@H](N(O[C@H]5NC=C(C[C@H](N)C(O)=O)N5)[C@H]2[C@@]36CCN(C)[C@@H]4Cc7ccc(O)cc67)c8ccccc8	A1A7R	3-[(2s)-2-{[(2r,3s,3ar,5as,6r,11br,11cs)-10-hydroxy-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,4,5,6,7,11c-octahydro-1h-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-1-yl]oxy}-2,3-dihydro-1h-imidazol-4-yl]-l-alanine
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O	A1A7S	s-{2-[(n-{(2r)-2-hydroxy-3,3-dimethyl-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]butanoyl}-beta-alanyl)amino]ethyl} 2-hydroxybenzene-1-carbothioate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(NC(=O)c6sccc6)c5)[C@@H](O)[C@H]3O	A1A7T	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-3,4-bis(oxidanyl)-5-[3-(thiophen-2-ylcarbonylamino)pyridin-1-yl]oxolan-2-yl]methyl hydrogen phosphate
C[C@H](O)C(=O)SC[C@H](N)C(O)=O	A1A7V	s-lactoyl-l-cysteine
OC[C@@H]1[C@@H]2CC[C@@H](C2)N1c3ncnc4[nH]ccc34	A1A7W	[(1s,3s,4r)-2-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CC(C)=CCC/C(C)=C/CC\C(C)=C\CO[P](O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F	A1A7X	2-deoxy-2-fluoro-1-o-[(s)-hydroxy{[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}phosphoryl]-beta-d-arabinofuranose
Nc1ncnc2n(cnc12)C3CCCC3	A1A7Y	9-cyclopentyl-9h-purin-6-amine
OC[C@@H](Nc1ncnc2[nH]ccc12)c3ccccc3	A1A7Z	(2s)-2-phenyl-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol
OC[C@H](Cc1ccc(F)cc1)Nc2ncnc3[nH]ccc23	A1A80	(2s)-3-(4-fluorophenyl)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OC[C@H](CC1CCC1)Nc2ncnc3[nH]ccc23	A1A81	(2s)-3-cyclobutyl-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OC[C@H](C[C@H](O)c1ccccc1)Nc2ncnc3[nH]ccc23	A1A82	(1s,3s)-1-phenyl-3-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butane-1,4-diol
CC[C@H](CO)Nc1ncnc2[nH]ccc12	A1A83	(2r)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
OC[C@H](CC#C)Nc1ncnc2[nH]ccc12	A1A84	(2s)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pent-4-yn-1-ol
O[C@H]1CCCN(C1)c2ncnc3[nH]ccc23	A1A85	(3s)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
CC(C)(C)C[C@@H](CO)Nc1ncnc2[nH]ccc12	A1A86	(2s)-4,4-dimethyl-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol
OC[C@@H](Cc1c[nH]c2ccccc12)Nc3ncnc4[nH]ccc34	A1A87	(2r)-3-(1h-indol-3-yl)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OC[C@H](Cc1c[nH]c2ccccc12)Nc3ncnc4[nH]ccc34	A1A88	(2s)-3-(1h-indol-3-yl)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OC[C@@H](Nc1ncnc2[nH]ccc12)C3CC3	A1A89	(2s)-2-cyclopropyl-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol
[C][C][C][C][C][C][C][C][C][C][C]CCCCC(=O)OCC(CO[P](O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]6O[C@@H](COC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@@H]6O)OC(=O)[C][C][C][C][C][C][C][C][C]([C])[C][C][C][C][C][C][C][C]	A1A8B	(2s)-1-{[(s)-{[(1s,2r,3r,4s,5s,6r)-2-[(6-o-hexadecanoyl-beta-l-gulopyranosyl)oxy]-3,4,5-trihydroxy-6-{[beta-d-mannopyranosyl-(1->2)-alpha-d-mannopyranosyl-(1->6)-beta-d-mannopyranosyl-(1->6)-alpha-d-mannopyranosyl]oxy}cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-3-(hexadecanoyloxy)propan-2-yl 10-methyloctadecanoate
C[C@@H](O)[C@H](CO)Nc1ncnc2[nH]ccc12	A1A8D	(2s,3r)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butane-1,3-diol
CC1(C)CC[C@@H](CO)N(C1)c2ncnc3[nH]ccc23	A1A8E	[(2s)-5,5-dimethyl-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
CC1(C)CC[C@H](CO)N(C1)c2ncnc3[nH]ccc23	A1A8F	[(2r)-5,5-dimethyl-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
OC[C@@H]1CC2(CCCCC2)CN1c3ncnc4[nH]ccc34	A1A8G	[(3s)-2-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.5]decan-3-yl]methanol
OC[C@@H]1CC2(CCC2)CN1c3ncnc4[nH]ccc34	A1A8H	[(7s)-6-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-7-yl]methanol
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC/C=C/C/C=C/C/C=C/C=C/CCCCCC	A1A8I	(2r)-1-{[(s)-hydroxy{[(1s,2r,3r,4s,5s,6r)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5e,8e,11e,13e)-icosa-5,8,11,13-tetraenoate
OC1(Cc2ccccc2C1)[C@H]3CCCN3c4ncnc5[nH]ccc45	A1A8J	2-[(2r)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-2,3-dihydro-1h-inden-2-ol
O[C@H]1C[C@@H](N(C1)c2ncnc3[nH]ccc23)C(O)=O	A1A8K	(4s)-4-hydroxy-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-d-proline
OCC[C@H](CO)Nc1ncnc2[nH]ccc12	A1A8L	(2r)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butane-1,4-diol
OC[C@H](CC(F)(F)F)Nc1ncnc2[nH]ccc12	A1A8M	(2s)-4,4,4-trifluoro-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
O=C1CC[C@H](N2Cc3c4OCC5(CCN(CC5)Cc6ccccc6)c4ccc3C2=O)C(=O)N1	A1A8N	(3s)-3-(1'-benzyl-6-oxo-6,8-dihydro-2h,7h-spiro[furo[2,3-e]isoindole-3,4'-piperidin]-7-yl)piperidine-2,6-dione
N[C@@H](C1CCN(CC1)c2nccc3c2cccc3c4ncc(Cl)cc4Cl)C(=O)N5CCCC5	A1A8O	(2s)-2-amino-2-{1-[(5m)-5-(3,5-dichloropyridin-2-yl)isoquinolin-1-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)ethan-1-one
NC1=Nc2n(Cc3cccc(CC[P](O)(O)=O)c3)c[n+](Cc4oc5ccc(Cl)cc5c4)c2C(=O)N1	A1A8P	2-[3-[[2-azanyl-7-[(5-chloranyl-1-benzofuran-2-yl)methyl]-6-oxidanylidene-1~{h}-purin-9-yl]methyl]phenyl]ethylphosphonic acid
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCCCC	A1A8R	n-oleoyl-d-erythro-sphingosylphosphorylcholine
CC(C)[C@](C)(N)C(O)=O	A1A8T	3-methyl-l-isovaline
CN1[C@@H]2CC[C@]3(CCc4ccccc4[C@H]3N2N5C=CC(=O)C(=C5C1=O)O)CC(F)F	A1A8U	(2as,4ar,10bs,11s,12r)-4a-(2,2-difluoroethyl)-16-hydroxy-2-methyl-2,2a,3,4,4a,5,6,10b-octahydrobenzo[h]pyrido[1',2':1,6][1,2,4]triazino[2,3-a]quinoline-1,15-dione
CCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	A1A8V	(2z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]butanoic acid
OC[C@@H](Nc1ncnc2[nH]ccc12)C3CCC3	A1A8W	(2s)-2-cyclobutyl-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol
O[C@H]1CCC[C@@H]1Nc2ncnc3[nH]ccc23	A1A8X	(1s,2s)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol
OC[C@@H](Cc1ccc(F)cc1)Nc2ncnc3[nH]ccc23	A1A8Z	(2r)-3-(4-fluorophenyl)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Cc1ccc(C[C@@H](CO)Nc2ncnc3[nH]ccc23)cc1C	A1A90	(2s)-3-(3,4-dimethylphenyl)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Cc1ccc(C[C@H](CO)Nc2ncnc3[nH]ccc23)cc1C	A1A91	(2r)-3-(3,4-dimethylphenyl)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OC[C@@H]1CCCN1c2ncnc3[nH]ccc23	A1A92	[(2s)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
OC[C@@H](Cc1ccc(I)cc1)Nc2ncnc3[nH]ccc23	A1A93	(2r)-3-(4-iodophenyl)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OC[C@H](Cc1ccc(I)cc1)Nc2ncnc3[nH]ccc23	A1A94	(2s)-3-(4-iodophenyl)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OCC1(CC1)Nc2ncnc3[nH]ccc23	A1A95	{1-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopropyl}methanol
OC[C@@H](CC1CCCCC1)Nc2ncnc3[nH]ccc23	A1A96	(2r)-3-cyclohexyl-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OC[C@H](CC1CCCC1)Nc2ncnc3[nH]ccc23	A1A97	(2s)-3-cyclopentyl-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OCC1(CCCC1)Nc2ncnc3[nH]ccc23	A1A98	{1-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentyl}methanol
CC[C@](C)(CO)Nc1ncnc2[nH]ccc12	A1A99	(2r)-2-methyl-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
O[C@@H]([C@H]1CCCN1c2ncnc3[nH]ccc23)c4ccccc4	A1A9A	(r)-phenyl[(2r)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
CC[C@@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C@@]4(O)[C@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N\C=C/C	A1A9B	(10s,11r,12s,15s,18s)-15-(2-amino-2-oxoethyl)-10,11,23-trihydroxy-18-{[(3r)-3-methyl-2-oxopentanoyl]amino}-9,14,17-trioxo-n-[(1z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0(2,7).0(6,10)]tetracosa-1(24),2,4,6,20,22-hexaene-12-carboxamide
C[C@H]1CCN([C@@H]1CO)c2ncnc3[nH]ccc23	A1A9D	[(2s,3s)-3-methyl-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
CO[C@@H]1C[C@H](CO)N(C1)c2ncnc3[nH]ccc23	A1A9E	[(2r,4r)-4-methoxy-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
Cn1cc(C[C@@H](CO)Nc2ncnc3[nH]ccc23)cn1	A1A9F	(2s)-3-(1-methyl-1h-pyrazol-4-yl)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OC[C@H](CC1OCCO1)Nc2ncnc3[nH]ccc23	A1A9G	(2s)-3-(1,3-dioxolan-2-yl)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OC[C@@H](Nc1ncnc2[nH]ccc12)c3occc3	A1A9H	(2r)-2-(furan-2-yl)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol
OC[C@H](C[C@H]1CCCO1)Nc2ncnc3[nH]ccc23	A1A9I	(2s)-3-[(2r)-oxolan-2-yl]-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OC[C@H](CC1CC1)Nc2ncnc3[nH]ccc23	A1A9J	(2s)-3-cyclopropyl-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
O[C@H]1CC[C@@H]2CCN([C@H]12)c3ncnc4[nH]ccc34	A1A9K	(3ar,6s,6as)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-6-ol
OC[C@H](C[C@H]1CCOC1)Nc2ncnc3[nH]ccc23	A1A9L	(2s)-3-[(3s)-oxolan-3-yl]-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
CC[C@@H](O)[C@H]1CCCN1c2ncnc3[nH]ccc23	A1A9M	(1r)-1-[(2r)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol
CC[C@@H](Nc1ncnc2[nH]ccc12)C(C)(C)O	A1A9N	(3r)-2-methyl-3-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol
C[C@@H]([C@@H](CO)Nc1ncnc2[nH]ccc12)c3ccccc3	A1A9O	(2s,3r)-3-phenyl-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
Cc1n(c2ccc(Br)cc2)c3ncnc(N4CCC(CC4)[C@H](N)C(=O)N5CCCC5)c3c1C	A1A9P	(2s)-2-amino-2-{1-[7-(4-bromophenyl)-5,6-dimethyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)ethan-1-one
CN(C)C[C@@H](CO)Nc1ncnc2[nH]ccc12	A1A9Q	(2s)-3-(dimethylamino)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OC[C@H](Cc1sccn1)Nc2ncnc3[nH]ccc23	A1A9R	(2s)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(1,3-thiazol-2-yl)propan-1-ol
Cc1ccccc1C[C@H](CO)Nc2ncnc3[nH]ccc23	A1A9S	(2r)-3-(2-methylphenyl)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OCC1(CCC1)Nc2ncnc3[nH]ccc23	A1A9T	{1-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}methanol
Cc1cccc(C[C@H](CO)Nc2ncnc3[nH]ccc23)c1	A1A9U	(2r)-3-(3-methylphenyl)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OC[C@H](CN1CCCCC1)Nc2ncnc3[nH]ccc23	A1A9V	(2s)-3-(piperidin-1-yl)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OC[C@@H](Nc1ncnc2[nH]ccc12)[C@H]3CCOC3	A1A9W	(2s)-2-[(3r)-oxolan-3-yl]-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol
OCC12CC(CN1c3ncnc4[nH]ccc34)C2	A1A9X	[(1s,4s)-2-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol
Cc1ccc(C[C@H](CO)Nc2ncnc3[nH]ccc23)cc1	A1A9Y	(2r)-3-(4-methylphenyl)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Cc1ccc(C[C@@H](CO)Nc2ncnc3[nH]ccc23)cc1	A1A9Z	(2s)-3-(4-methylphenyl)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
CC(C)C[C@H](N(C)C(=O)c1[nH]c2c(F)c(F)cc(F)c2c1)C(=O)N3C[C@]4(C[C@H]3C=N)C(=O)Nc5ccccc45	A1AA0	4,6,7-trifluoro-n-{(2s)-1-[(3r,5'r)-5'-(iminomethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-1'-yl]-4-methyl-1-oxopentan-2-yl}-n-methyl-1h-indole-2-carboxamide
CC(=O)Nc1ccc(cc1)[C@H](O)C2CCCCC2	A1AA1	n-{4-[(r)-cyclohexyl(hydroxy)methyl]phenyl}acetamide
CCN(CCO)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(cc1F)C(=O)Nc2c(F)cccc2Cl	A1AA2	n-(2-chloro-6-fluorophenyl)-4-[ethyl(2-hydroxyethyl)carbamamido]-5-fluoro-2-{[(2s)-1,1,1-trifluoropropan-2-yl]oxy}benzamide
Nc1ccnc(c1)c2cccc(c2)c3cc(N)ccn3	A1AA3	(2p,2'p)-2,2'-(1,3-phenylene)di(pyridin-4-amine)
CCOC(=O)Nc1cccc(Cl)c1	A1AA6	ethyl (3-chlorophenyl)carbamate
CC(C)C(=O)N1CCC(CC1)Cc2ccccc2	A1AA7	1-(4-benzylpiperidin-1-yl)-2-methylpropan-1-one
CSc1ncccc1C(N)=O	A1AA8	2-(methylsulfanyl)pyridine-3-carboxamide
NC(=O)c1ccccc1N2CCCCC2	A1AA9	2-(piperidin-1-yl)benzamide
Cn1cc(C)c(Nc2cc3cc(nc(N)c3cn2)c4cncn4C)n1	A1AAA	(3m)-n~6~-(1,4-dimethyl-1h-pyrazol-3-yl)-3-(1-methyl-1h-imidazol-5-yl)-2,7-naphthyridine-1,6-diamine
CO[C@@H](C)c1c(NC(=O)Nc2cnc(n3nccn3)c(c2)C(F)(F)F)cnc4sc(C)nc14	A1AAB	n-{7-[(1s)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-n'-[6-(2h-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea
Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc5ccn6ncnc6c5	A1AAC	tucatinib
CC(C)(C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(CC2)C(F)F)c3ccc(Cl)c(c3)c4ncnn4C(F)F)C1=O)c5ccc(cc5)c6cnn(n6)C7CC7)C(F)(F)F	A1AAD	(2s)-2-{(3m)-4-chloro-3-[1-(difluoromethyl)-1h-1,2,4-triazol-5-yl]phenyl}-2-[(2e,4r)-4-[4-(2-cyclopropyl-2h-1,2,3-triazol-4-yl)phenyl]-2-imino-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]ethyl [1-(difluoromethyl)cyclopropyl]carbamate
CCNc1cc2cc(nc(N)c2cn1)c3cncn3C	A1AAE	(3m)-n~6~-ethyl-3-(1-methyl-1h-imidazol-5-yl)-2,7-naphthyridine-1,6-diamine
CNc1nc(nc2n(cnc12)[C@H]3[C@H](O)[C@H](O)[C@@]4(C[C@H]34)C(=O)OC)C#Cc5sc(Cl)cc5	A1AAF	methyl (1s,2r,3s,4r,5r)-4-{2-[(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)-9h-purin-9-yl}-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxylate
CCNC(=O)[C@H](CC[P](O)(=O)C[C@@H](CCC(O)=O)C(O)=O)NC(C)=O	A1AAG	(2s)-2-{[(s)-[(3s)-3-acetamido-4-(ethylamino)-4-oxobutyl](hydroxy)phosphoryl]methyl}pentanedioic acid
CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	A1AAJ	n-acetyl-d-talosamine
OC(=O)[C@@H](Cc1cccc(CN(Cc2cccc(C[C@@H]([C@H]3CCNC3)C(O)=O)c2)Cc4cccc(C[C@@H]([C@H]5CCNC5)C(O)=O)c4)c1)[C@H]6CCNC6	A1AAK	muvalaplin 
CCN1C(=O)NC(=O)C2=C1NC(=C3[C@H]2c4ccccc4OCCCOc5ccccc5COC3=O)C	A1AAL	(4bs)-1-ethyl-21-methyl-4b,11,12,22-tetrahydro-2h,10h,18h-dibenzo[13',14':6',7'][1,5,9]trioxacyclotetradecino[12',11':4,5]pyrido[2,3-d]pyrimidine-2,4,20(1h,3h)-trione
OC(=O)[C@@H](Cc1cccc(NC(=O)Nc2cccc(C[C@@H]([C@H]3CCNC3)C(O)=O)c2)c1)[C@H]4CCNC4	A1AAM	(2s,2's)-3,3'-[carbonylbis(azanediyl-3,1-phenylene)]bis{2-[(3r)-pyrrolidin-1-ium-3-yl]propanoate}
Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@](C)(O)[P](O)(=O)OCCc3cn(nn3)[C@H](Cc4ccccc4)C(O)=O)c(N)n1	A1AAN	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1s)-1-[(s)-(2-{1-[(1r)-1-carboxy-2-phenylethyl]-1h-1,2,3-triazol-4-yl}ethoxy)(hydroxy)phosphoryl]-1-hydroxyethyl}-5-(2-{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn3nc(C(F)F)c4[C@H]5C[C@H]5C(F)(F)c34)c6ccc(Cl)c7c(N[S](=O)(=O)C8CC8)nn(CC(F)F)c67)[S](C)(=O)=O	A1AAO	n-[(1s)-1-{(3m)-3-{4-chloro-3-[(cyclopropanesulfonyl)amino]-1-(2,2-difluoroethyl)-1h-indazol-7-yl}-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bs,4ar)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1h-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide
NC(=N)c1ccc(OCc2cccc(COc3ccc(cc3)C(N)=N)n2)cc1	A1AAQ	4,4'-[pyridine-2,6-diylbis(methyleneoxy)]di(benzene-1-carboximidamide)
C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc(O)cc3	A1AAR	n-(6-amino-5-methylpyridin-3-yl)-2-[(2r,5s)-2-(4-hydroxyphenyl)-5-methylpiperidin-1-yl]-2-oxoacetamide
Cn1cccc1[C@H]2CCCCN2C(=O)C(=O)Nc3cncc(C)c3	A1AAS	n-(5-methylpyridin-3-yl)-2-[(2r)-2-(1-methyl-1h-pyrrol-2-yl)piperidin-1-yl]-2-oxoacetamide
C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccccc3	A1AAT	n-(6-amino-5-methylpyridin-3-yl)-2-[(2r,5s)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetamide
C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cncc(c2)C(N)=O)c3ccccc3	A1AAU	5-{2-[(2r,5s)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide
C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc4scnc4c3	A1AAV	n-(6-amino-5-methylpyridin-3-yl)-2-[(2r,5s)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
CCC(=O)N1CCN(CC1)c2ncnc3cc(c(C)cc23)c4c(C)ccc5n[nH]cc45	A1AAW	1-{4-[(7m)-6-methyl-7-(5-methyl-2h-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
NC(=O)C1=CN(C=C[C@H]1[PH](CCC(O)=O)(CCC(O)=O)CCC(O)=O)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	A1AAX	3,3',3''-({(4r)-1-[(2r,3r,4s,5r)-5-({[(s)-{[(s)-{[(2r,3r,4r,5r)-5-(6-amino-9h-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1,4-dihydropyridin-4-yl}-lambda~5~-phosphanetriyl)tripropanoic acid
CN(C)[C@@H]1CCN(C1)C(=O)c2ccc3[nH]nc(C#Cc4ccccc4c5ccccc5)c3c2	A1AAY	{3-[([1,1'-biphenyl]-2-yl)ethynyl]-1h-indazol-5-yl}[(3r)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=S)NC1=O	A1AAZ	2-thio-thymidine
Nc1ccnc(c1)c2ccccc2	A1AB0	2-phenylpyridin-4-amine
COc1cc2nccc(Oc3c(F)cc(NC(=O)c4cnccc4OC)cc3F)c2cc1OCCO	A1AB1	n-(3,5-difluoro-4-{[6-(2-hydroxyethoxy)-7-methoxyquinolin-4-yl]oxy}phenyl)-4-methoxypyridine-3-carboxamide
NC(=N)c1sc(cc1)c2oc(cc2)c3[nH]c4cc(ccc4n3)C(N)=N	A1AB3	(2m)-2-[(5p)-5-(5-carbamimidoylthiophen-2-yl)furan-2-yl]-1h-benzimidazole-6-carboximidamide
CC1=NN=C(c2ccc(N)cc2)c3cc4OCOc4cc3C1	A1AB5	4-[(5s,8r)-8-methyl-6,7,8,9-tetrahydro-2h,5h-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]aniline
O[C@@](CNC(=O)c1ccc(cc1)c2ccc(OC(F)(F)F)cc2)(Cn3cncn3)c4ccc(F)cc4F	A1AB6	n-[(2s)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1h-1,2,4-triazol-1-yl)propyl]-4'-(trifluoromethoxy)[1,1'-biphenyl]-4-carboxamide
Cn1nc(C(=O)NCC(O)=O)c(CCOc2cccnc2c3ccnc(c3)N4CCNCC4)c1C	A1AB7	n-[1,5-dimethyl-4-(2-{[(2m)-2'-(piperazin-1-yl)[2,4'-bipyridin]-3-yl]oxy}ethyl)-1h-pyrazole-3-carbonyl]glycine
Cn1nc(C(=O)N2CCOCC2)c(CCOc3ccc4ccccc4c3c5ccnc(c5)N6CCNCC6)c1C	A1AB8	{1,5-dimethyl-4-[2-({(1p)-1-[2-(piperazin-1-yl)pyridin-4-yl]naphthalen-2-yl}oxy)ethyl]-1h-pyrazol-3-yl}(morpholin-4-yl)methanone
Clc1ncnc(Nc2ccc3NC(=O)Cc3c2)c1C#N	A1AB9	4-chloro-6-[(2-oxo-2,3-dihydro-1h-indol-5-yl)amino]pyrimidine-5-carbonitrile
OCc1cc(ccc1N2CCOCC2)C(F)(F)F	A1ABA	[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]methanol
OC(=O)c1sc(cc1)c2occc2	A1ABB	(5p)-5-(furan-2-yl)thiophene-2-carboxylic acid
C[S](=O)(=O)N1CCCc2ccccc12	A1ABC	1-(methanesulfonyl)-1,2,3,4-tetrahydroquinoline
CCNc1ccc(cc1)C(O)=O	A1ABD	4-(ethylamino)benzoic acid
OC(=O)c1cccc(c1)c2occc2	A1ABE	(3m)-3-(furan-2-yl)benzoic acid
N#Cc1ccc(Oc2ccccn2)cc1	A1ABF	4-[(pyridin-2-yl)oxy]benzonitrile
CNC(=S)N(Cc1ccccc1)Cc2cccnc2	A1ABG	n-benzyl-n'-methyl-n-[(pyridin-3-yl)methyl]thiourea
Fc1cccc(Cl)c1[C@@H]2NC(=O)c3ccccc3N2	A1ABH	(2s)-2-(2-chloro-6-fluorophenyl)-2,3-dihydroquinazolin-4(1h)-one
CCOC(=O)[C@@H]1CN([C@@H]2[C@H]1Oc3c(C)cccc23)C(C)=O	A1ABI	ethyl (3r,3as,8bs)-1-acetyl-5-methyl-2,3,3a,8b-tetrahydro-1h-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
OCCN1C[C@H](O)c2ccccc2[S]1(=O)=O	A1ABJ	(4r)-4-hydroxy-2-(2-hydroxyethyl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2h)-dione
CC[C@@H]1[C@@H](O)c2ccccc2[S](=O)(=O)N1CC(=O)OC	A1ABK	methyl [(3r,4s)-3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1h)-yl]acetate
OCc1ccccc1OC2CCOCC2	A1ABL	{2-[(oxan-4-yl)oxy]phenyl}methanol
Cc1ccc2OC[C@@H]3CN4N(CCC4=O)[C@@H]3c2c1	A1ABM	(6ar,8r,12r,12as)-2-methyl-6a,10,11,12a-tetrahydro-6h,7h,9h-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one
NC(=O)[C@@H]1CN2CCN(CC3CC3)C[C@@H]2[C@H]1c4ccccc4	A1ABN	(5r,7s,8r,8as)-2-(cyclopropylmethyl)-8-phenyloctahydropyrrolo[1,2-a]pyrazine-7-carboxamide
FC(F)(F)[C@@H]1CCNCCN1	A1ABO	(5s)-5-(trifluoromethyl)-1,4-diazepane
NNC(=S)NCCc1ccc(Cl)cc1	A1ABP	n-[2-(4-chlorophenyl)ethyl]hydrazinecarbothioamide
C[C@H]1CN=C(Nc2ccc(F)cc2)S1	A1ABQ	(5s)-n-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
O=C1[C@@H](COc2ccccc12)C#N	A1ABR	(3r)-4-oxo-3,4-dihydro-2h-1-benzopyran-3-carbonitrile
CCC(=O)NC(=S)N1CCCc2ccccc12	A1ABS	n-(3,4-dihydroquinoline-1(2h)-carbothioyl)propanamide
CN1C[C@@H]2CN3N(CCC3=O)[C@@H]2c4ccccc14	A1ABT	(6ar,8r,12r,12as)-5-methyl-5,6a,7,10,11,12a-hexahydro-6h,9h-pyrazolo[1',2':1,2]pyrazolo[4,3-c]quinolin-9-one
O=C1NCN(c2ccccc2)C13CCNCC3	A1ABU	1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CC(C)N1C[C@@H](O)c2ccccc2[S]1(=O)=O	A1ABV	(4s)-4-hydroxy-2-(propan-2-yl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2h)-dione
O=C1NC[C@H]2CCN(CC[C@H]12)C(=O)OCc3ccccc3	A1ABW	benzyl (3as,8as)-1-oxooctahydropyrrolo[3,4-d]azepine-6(1h)-carboxylate
CO[C@H]1CN(CCO)[S](=O)(=O)c2ccccc12	A1ABX	(4r)-2-(2-hydroxyethyl)-4-methoxy-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2h)-dione
CC(=O)N1C[C@H](Oc2ccccn2)[C@H]3C[C@@H]1CC[C@H]3O	A1ABY	1-{(1s,4r,5s,6r)-6-hydroxy-4-[(pyridin-2-yl)oxy]-2-azabicyclo[3.3.1]nonan-2-yl}ethan-1-one
CC1=C(O)C(=C\N=C(Cc2c[nH]c3ncccc23)C(O)=O)/C(=CN1)CO[P](O)(O)=O	A1ABZ	(2e)-2-{[(z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1h)-ylidene}methyl]imino}-3-(1h-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2ccc3C(=CC(=O)Oc3c2)C	A1AC0	4-methyl-2-oxo-2h-1-benzopyran-7-yl 2-acetamido-2-deoxy-beta-d-glucopyranoside
CCSc1ccccc1NC(=O)C[C@@H](C)N2Cc3ccccc3C2=O	A1AC1	(3r)-n-[2-(ethylsulfanyl)phenyl]-3-(1-oxo-1,3-dihydro-2h-isoindol-2-yl)butanamide
C[C@@H](OCC1CCCCC1)[C@H](NC(=O)[C@@H]2CN(CC23CN(C3)C(=O)[C@H]4CC4(C)C)C(=O)c5scnc5)C(=O)N6CCOCC6	A1AC4	(8r)-n-[(2s,3r)-3-(cyclohexylmethoxy)-1-(morpholin-4-yl)-1-oxobutan-2-yl]-2-[(1s)-2,2-dimethylcyclopropane-1-carbonyl]-6-(1,3-thiazole-5-carbonyl)-2,6-diazaspiro[3.4]octane-8-carboxamide
CNC(=O)[C@@H](NC(=O)[C@@H]1CN(CC12CN(C2)C(=O)[C@H]3CC3(C)C)C(=O)c4cnn(Cc5ccccc5)c4)[C@@H](C)OCCC6CCCCC6	A1AC5	(8r)-6-(1-benzyl-1h-pyrazole-4-carbonyl)-n-[(2s,3r)-3-(2-cyclohexylethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1s)-2,2-dimethylcyclopropane-1-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxamide
COc1cc(NC(=O)Cc2ccc(Br)cc2)ccc1C[C@H]3COC(=O)N3	A1AC6	2-(4-bromophenyl)-n-(3-methoxy-4-{[(4s)-2-oxo-1,3-oxazolidin-4-yl]methyl}phenyl)acetamide
C[N+](C)Cc1cc(NC(=O)c2cccc(Nc3ccnc4ccccc34)c2)cc(Nc5cc(C)nc(N)n5)c1	A1AC7	n-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-[(dimethylamino)methyl]phenyl}-3-[(quinolin-4-yl)amino]benzamide
COC(=O)C1=C(C)NC(=C([C@@H]1c2cccc(c2)[N+]([O-])=O)C(=O)O[C@@H]3CCCN(C3)Cc4ccccc4)C	A1AC8	(3r)-1-benzylpiperidin-3-yl methyl (4r)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
COc1ccc2C[C@@H]3N(C)C=Cc4cc(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34	A1AC9	6,6',7,12-tetramethoxy-2,2'-dimethyl-1beta-3,4-didehydroberbaman
Clc1ncc(Br)c(Nc2ccc3NC(=O)Cc3c2)n1	A1ACA	5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1,3-dihydro-2h-indol-2-one
CSc1ncc(Cl)c(Nc2ccc3NC(=O)Cc3c2)n1	A1ACB	5-{[5-chloro-2-(methylsulfanyl)pyrimidin-4-yl]amino}-1,3-dihydro-2h-indol-2-one
Clc1cc(Nc2ccc3NC(=O)Cc3c2)n4ncc(C#N)c4n1	A1ACC	(8s)-5-chloro-7-[(2-oxo-2,3-dihydro-1h-indol-5-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CC1=CN([C@H]2C[C@@H](O)[C@@H](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O	A1ACD	1-{2-deoxy-5-o-[(r)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]-beta-d-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1h,3h)-dione
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]5O[C@H](O[C@@]25C(=O)CO)c6ccc(Cc7cccc(N)c7)cc6	A1ACE	(4ar,4bs,5r,6as,6bs,8r,9ar,10ar,10br)-8-{4-[(3-aminophenyl)methyl]phenyl}-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2h,8h-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one
CC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)N4CCCC[C@H]4C(=O)N[C@@H](Cc5c[nH]c6ccc(F)cc56)C(N)=O	A1ACH	nalpha-{(2s)-1-[(3s)-2-acetyl-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carbonyl]piperidine-2-carbonyl}-5-fluoro-l-tryptophanamide
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(c3cc[nH]n3)c4ccccc24)C(C)(C)C	A1ACI	n-acetyl-3-methyl-l-valyl-(4r)-4-hydroxy-n-{[(4p)-4-(1h-pyrazol-3-yl)naphthalen-1-yl]methyl}-l-prolinamide
CN1C(=O)C(=C(N=C1c2cccc(Br)c2OCCO)C(=O)Nc3conc3)O	A1ACJ	(2p)-2-[3-bromo-2-(2-hydroxyethoxy)phenyl]-5-hydroxy-1-methyl-n-(1,2-oxazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
O=C1NC[C@H]2CCN(CC[C@H]12)C(=O)c3ccccc3	A1ACK	(3as,8as)-6-benzoyloctahydropyrrolo[3,4-d]azepin-1(2h)-one
Clc1ncnc(Nc2ccc3NC(=O)Cc3c2)c1Cl	A1ACL	5-[(5,6-dichloropyrimidin-4-yl)amino]-1,3-dihydro-2h-indol-2-one
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](Cc2c[nH]c3ncccc23)C(O)=O)c1O	A1ACN	(e)-n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-(1h-pyrrolo[2,3-b]pyridin-3-yl)-l-alanine
COc1ccccc1Nc2cc3cnn(c4csc(c4)C(=O)NC5COC5)c3cc2F	A1ACP	(4p)-4-[6-fluoro-5-(2-methoxyanilino)-1h-indazol-1-yl]-n-(oxetan-3-yl)thiophene-2-carboxamide
Clc1cc(Nc2ccc3NC(=O)Cc3c2)c(Cl)cn1	A1ACR	5-[(2,5-dichloropyridin-4-yl)amino]-1,3-dihydro-2h-indol-2-one
C[C@H](N1CCC(CC1)NC(=O)N[C@H]2CCC[C@@H]2Cc3ccccc3)c4ccncc4	A1ACS	n-[(1s,2r)-2-benzylcyclopentyl]-n'-{1-[(1s)-1-(pyridin-4-yl)ethyl]piperidin-4-yl}urea
COc1ccccc1Nc2cc3cnn(c4cc(sc4C)C(=O)NC5COC5)c3cc2F	A1ACT	(4p)-4-[6-fluoro-5-(2-methoxyanilino)-1h-indazol-1-yl]-5-methyl-n-(oxetan-3-yl)thiophene-2-carboxamide
Cn1nnc(n1)c2ccc3c([nH]c4nc(Cc5ccccc5)nc(N[C@@H]6CC[C@@H](N)CC6)c34)c2	A1ACV	(1r,4r)-n~1~-[(7p)-2-benzyl-7-(2-methyl-2h-tetrazol-5-yl)-9h-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine
Fc1cnc(Cl)nc1Nc2ccc3NC(=O)Cc3c2	A1ACW	5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,3-dihydro-2h-indol-2-one
CCCCCCCCCCCCCCCC(=O)OCCCO[P](O)(=O)OCC[N+](C)(C)C	A1ACX	3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxypropyl hexadecanoate
CC1=CC(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)ccc12	A1ACY	4-methyl-2-oxo-2h-1-benzopyran-7-yl 2-amino-2-deoxy-beta-d-glucopyranoside
Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Cl)nc12	A1ACZ	8-chloroadenosine
CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)C4(CC4)c5ccccc5	A1AD0	(1r,2s,5s)-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-(1-phenylcyclopropane-1-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
C1CC(CCN1)Cn2nnc3cc(ccc23)c4c[nH]c5ccccc45	A1AD1	(5p)-5-(1h-indol-3-yl)-1-[(piperidin-4-yl)methyl]-1h-benzotriazole
NC(=O)c1ncn(c2cnc3ncccc3c2)c1N	A1AD3	(1m)-5-amino-1-(1,8-naphthyridin-3-yl)-1h-imidazole-4-carboxamide
COc1ccc2c(Oc3c(CC(=O)N4[C@@H](C)C(=O)N(C)[C@H]4c5cc(cc(OC)c5OCC(O)=O)[N+]([O-])=O)c(OC)ccc3C2(C)C)c1CC(O)=O	A1AD4	[5-(2-{(2r,5s)-2-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-3,5-dimethyl-4-oxoimidazolidin-1-yl}-2-oxoethyl)-3,6-dimethoxy-9,9-dimethyl-9h-xanthen-4-yl]acetic acid
COC(=O)C1=C[C@@]23CCCC[C@H]2[C@@H]4C[C@H]([C@@H]5CCC[C@H](C)N5)[C@](C)(O3)[C@H]14	A1AD5	methyl (2r,3r,3as,5ar,9as,9bs)-3-methyl-2-[(2s,6s)-6-methylpiperidin-2-yl]-1,2,3,3a,6,7,8,9,9a,9b-decahydro-3,5a-epoxycyclopenta[a]naphthalene-4-carboxylate
Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)c6[nH]c7[C@@H]8Oc9c(O)ccc%10C[C@H]%11N(CC[C@@]8(c9%10)[C@@]%11(O)Cc7c6C[C@@]35O)CC%12CC%12)CC%13CC%13	A1AD6	(4bs,8r,8as,10as,11r,14as,19ar,20br)-7,12-bis(cyclopropylmethyl)-5,6,7,8,9,10,11,12,13,14,20,20b-dodecahydro-19ah-4,8:11,15-dimethanobis[1]benzofuro[2,3-a:3',2'-i]dipyrido[4,3-b:3',4'-h]carbazole-1,8a,10a,18-tetrol
Cn1cc(c2ccnc3[nH]ccc23)c(n1)c4ccc(F)cn4	A1AD7	(4p)-4-[(3p)-3-(5-fluoropyridin-2-yl)-1-methyl-1h-pyrazol-4-yl]-1h-pyrrolo[2,3-b]pyridine
CC1(C)Cn2nc(c3ccc(F)cn3)c(c2CO1)c4ccnc5[nH]ncc45	A1AD8	(2p,3p,8s)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1h-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4h-pyrazolo[5,1-c][1,4]oxazine
Cn1cc(c2ccnc3[nH]ccc23)c(n1)c4ccc(F)cc4	A1AD9	(4m)-4-[3-(4-fluorophenyl)-1-methyl-1h-pyrazol-4-yl]-1h-pyrrolo[2,3-b]pyridine
CN(C)c1ncc(Cl)c(Nc2ccc3NC(=O)Cc3c2)n1	A1ADA	5-{[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino}-1,3-dihydro-2h-indol-2-one
CN1CCN(CC1)Cc2cc(NC(=O)c3cccc(Nc4ccnc5ccccc45)c3)cc(Nc6cc(C)nc(N)n6)c2	A1ADB	n-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-3-[(quinolin-4-yl)amino]benzamide
CN(C)[C@H]1CCN(C1)[S@](F)(=O)=Nc2ccc(c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc4	A1ADC	[2-chloranyl-4-[[[(3~{s})-3-(dimethylamino)pyrrolidin-1-yl]-fluoranyl-oxidanylidene-$l^{5}-sulfanyl]amino]phenyl]-[(2~{s})-2-phenylmorpholin-4-yl]methanone
CN(C)[C@H]1CCN(C1)[S@](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc4	A1ADD	(s~1~s,3s)-n-{3,5-dichloro-4-[(2s)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride
CNC(=O)c1ccc(cc1)c2cnn3ccc(cc23)C(=O)N(C)c4ccc(Cl)c(c4)C(=O)OC	A1ADE	methyl 2-chloro-5-(methyl{(8r)-3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl}amino)benzoate
CN(C)c1ccc(cc1)N=Nc2ccc(cc2)C(O)=O	A1ADF	4-{(e)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid
Cc1ccccc1N2C(=Nc3ccccc3C2=O)C	A1ADG	2-methyl-3-(2-methylphenyl)quinazolin-4(3h)-one
N[S](=O)(=O)c1ccc(CCNC(=O)NCCc2ccc(cc2)[S](N)(=O)=O)cc1	A1ADH	4,4'-[carbonylbis(azanediylethane-2,1-diyl)]di(benzene-1-sulfonamide)
O[S](=O)(=O)CCN1CCCN(CC1)CC[S](O)(=O)=O	A1ADI	2,2'-(1,4-diazepane-1,4-diyl)di(ethane-1-sulfonic acid)
C1C=CCC=C1	A1ADJ	cyclohexa-1,4-diene
C1CCC=CC1	A1ADK	cyclohexene
CC1=CCCCC1	A1ADL	1-methylcyclohex-1-ene
CC1(C)C[C@H](N(C1)C(=O)c2[nH]c3ccccc3c2)C(=O)N[C@H](CO)C[C@@H]4CCNC4=O	A1ADM	n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-1-(1h-indole-2-carbonyl)-4,4-dimethyl-l-prolinamide
Cc1ccc(cc1)N2C(=O)c3ccccc3N=C2c4ccccc4	A1ADN	3-(4-methylphenyl)-2-phenylquinazolin-4(3h)-one
C[C@@H](CF)C[C@H](N)C(O)=O	A1ADO	(4r)-5-fluoro-l-leucine
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(O)=O)C(=C)CS2)c3ccc(O)cc3)C(=O)C1=O	A1ADP	(2r,4r)-2-[(1r)-1-{[(2r)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methylidene-1,3-thiazinane-4-carboxylic acid
CC[S](=O)(=O)Nc1nn(CC(F)(F)F)c2c(ccc(Cl)c12)N3C(=O)c4ccc(cc4N=C3[C@H](Cc5cc(F)cc(F)c5)NC(=O)Cn6nc(c7CCCc67)C(F)(F)F)c8ccc(C=O)c(F)c8	A1ADQ	n-[(1s)-1-[(3p,7m)-3-{4-chloro-3-[(ethanesulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1h-indazol-7-yl}-7-(3-fluoro-4-formylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4h)-yl]acetamide
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCCO3)C[C@H]4CCOC4=O	A1ADS	n-[(benzyloxy)carbonyl]-4-fluoro-l-phenylalanyl-n-{(2r)-1-[(2s)-oxolan-2-yl]-3-[(3s)-2-oxooxolan-3-yl]propan-2-yl}-l-leucinamide
CC1=C(CCC(O)=O)C2=CC3=[N@@+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N@+]7[Fe@@]46[N@]2C1=C8)C=C)c(C)c5C=C)[C@@](C)(O)[C@@]39CCC(=O)O9	A1ADT	{3-[(2r,5'r)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3h-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa~4~n~21'~,n~22'~,n~23'~,n~24'~]propanoato}iron
CN(C)[C@@H]1CCN(C1)[S@](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc4	A1ADU	(s~1~s,3r)-n-{3,5-dichloro-4-[(2s)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride
CN(C)[C@@H]1CCN(C1)[S@](F)(=O)=Nc2ccc(c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc4	A1ADV	(s~1~s,3r)-n-{3-chloro-4-[(2s)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride
Cc1ccccc1C[C@H](N)C(O)=O	A1ADW	(2s)-2-amino-3-(2-methylphenyl)propane-1,1-diol
C1CC(CCN1)Cn2nnc3ccc(cc23)c4c[nH]c5ccccc45	A1ADX	(6m)-6-(1h-indol-3-yl)-1-[(piperidin-4-yl)methyl]-1h-benzotriazole
N[C@@H](Cc1ccccc1[N+]([O-])=O)C(O)=O	A1ADY	(2~{s})-2-azanyl-3-[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propan-1-ol
COc1ccccc1C[C@H](N)C(O)=O	A1ADZ	(2s)-2-amino-3-(2-methoxyphenyl)propan-1-ol
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCCC#Cc2ccc3C(=O)C(=CN(C4CC4)c3c2)C(O)=O)[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@@](C)(C[C@@H](C)\C(=N/OC)[C@H](C)[C@H]6OC(=O)O[C@]16C)OC	A1AE0	1-cyclopropyl-7-{7-[({[(3ar,4r,7r,8s,9s,10r,11r,13r,14e,15s,15ar)-10-{[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-14-(methoxyimino)-3a,7,9,11,13,15-hexamethyl-2,6-dioxododecahydro-2h,4h-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl]oxy}carbonyl)amino]hept-1-yn-1-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name)
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCN2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5)[C@H](C)[C@@H](O[C@@H]6O[C@H](C)C[C@@H]([C@H]6O)N(C)C)[C@@](C)(C[C@@H](C)\C(=N/OC)[C@H](C)[C@H]7OC(=O)O[C@]17C)OC	A1AE1	1-cyclopropyl-7-(4-{4-[({[(3ar,4r,7r,8s,9s,10r,11r,13r,14e,15s,15ar)-10-{[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-14-(methoxyimino)-3a,7,9,11,13,15-hexamethyl-2,6-dioxododecahydro-2h,4h-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl]oxy}carbonyl)amino]butyl}piperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name)
CCCc1ccccc1OC[C@@H](O)CNCCCc2cn(CCCCc3ccc(OC[C@@H](O)CNC(C)C)cc3)nn2	A1AE2	(2s)-1-[(3-{1-[4-(4-{(2s)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butyl]-1h-1,2,3-triazol-4-yl}propyl)amino]-3-(2-propylphenoxy)propan-2-ol
COc1ccc(COc2ccc(Cn3cnc4cc(cnc34)C(=O)N5CC6(COC6)C5)cc2OC)cn1	A1AE3	[3-({3-methoxy-4-[(6-methoxypyridin-3-yl)methoxy]phenyl}methyl)-3h-imidazo[4,5-b]pyridin-6-yl](2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
COc1cc(ncc1C(=O)Nc2ccc3C(=O)N=C(Nc3c2)c4ccc(cc4)C(C)(C)O)c5ccccc5	A1AE4	n-{2-[4-(2-hydroxypropan-2-yl)phenyl]-4-oxo-1,4-dihydroquinazolin-7-yl}-4-methoxy-6-phenylpyridine-3-carboxamide
COc1ccc(cc1)C2=C(O)C(=O)C(=C(O)C2=O)c3ccc(OC)cc3	A1AE5	2~3~,2~6~-dihydroxy-1~4~,3~4~-dimethoxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione
Cc1ccc(cn1)c2csc(CNC(=O)[C@H]3CCCN(C3)C(=O)COCCF)n2	A1AE6	(3s)-1-[(2-fluoroethoxy)acetyl]-n-{[(4p)-4-(6-methylpyridin-3-yl)-1,3-thiazol-2-yl]methyl}piperidine-3-carboxamide
Fc1ccc2c([nH]cc2c3ccc4nnn(CCN5CCNCC5)c4c3)c1	A1AE7	(6m)-6-(6-fluoro-1h-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1h-benzotriazole
C[C@H]1Cn2ncc(C(=O)Nc3cccc(c3)C#N)c2C(=O)N1c4ccc(cc4)C(F)(F)c5ccccc5	A1AE8	(6s,8r)-n-(3-cyanophenyl)-5-{4-[difluoro(phenyl)methyl]phenyl}-6-methyl-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide
CC(=O)N1Cc2n(C[C@@H]1Cc3ccccc3)ncc2c4ccc(cc4)C(=O)N5CCCc6ccccc56	A1AE9	(s)-1-(6-benzyl-3-(4-(1,2,3,4-tetrahydroquinoline-1-carbonyl)phenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4h)-yl)ethan-1-one
CCCN1CC(C1)Oc2ccc(cc2)[C@H]3N(CC(C)(C)F)[C@H](C)Cc4c3[nH]c5ccccc45	A1AEA	palazestrant
CNc1cc(C)nc(Nc2ccc(OC)c(OC[C@H](O)CN3CCC3)c2)n1	A1AEB	(2r)-1-(azetidin-1-yl)-3-(2-methoxy-5-{[4-methyl-6-(methylamino)pyrimidin-2-yl]amino}phenoxy)propan-2-ol
CN1C=CC(=C\c2sc3ccccc3[n+]2CC(=O)NCc4c(F)cccc4n5cccn5)/c6ccccc16	A1AEC	3-[2-({[(6p)-2-fluoro-6-(1h-pyrazol-1-yl)phenyl]methyl}amino)-2-oxoethyl]-2-[(e)-(1-methylquinolin-4(1h)-ylidene)methyl]-1,3-benzothiazol-3-ium
CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4ccccc4)c5ccccc15	A1AED	3-[2-(benzylamino)-2-oxoethyl]-2-[(e)-(1-methylquinolin-4(1h)-ylidene)methyl]-1,3-benzothiazol-3-ium
CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4ccccc4n5cccn5)c6ccccc16	A1AEE	2-[(e)-(1-methylquinolin-4(1h)-ylidene)methyl]-3-[2-oxo-2-({[(2p)-2-(1h-pyrazol-1-yl)phenyl]methyl}amino)ethyl]-1,3-benzothiazol-3-ium
CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4ccccc4F)c5ccccc15	A1AEF	3-(2-{[(2-fluorophenyl)methyl]amino}-2-oxoethyl)-2-[(e)-(1-methylquinolin-4(1h)-ylidene)methyl]-1,3-benzothiazol-3-ium
COc1cc(cc([C@H]2N([C@@H](C)C3=CC=CC(=O)N23)C(=O)COc4ccc5ccc(OC)c(CC(O)=O)c5n4)c1C)[N+]([O-])=O	A1AEG	(7-methoxy-2-{2-[(1s,3s,4s)-3-(3-methoxy-2-methyl-5-nitrophenyl)-1-methyl-5-oxo-1,5-dihydroimidazo[1,5-a]pyridin-2(3h)-yl]-2-oxoethoxy}quinolin-8-yl)acetic acid
Cc1cc(nc(Nc2ccccc2c3[nH]nnn3)n1)C(F)(F)F	A1AEI	4-methyl-n-[(2m)-2-(1h-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)pyrimidin-2-amine
Cc1ncc(/C=C/c2[nH]nnn2)c(C=N[C@@H](CCC(O)=O)COc3ccccc3)c1O	A1AEJ	(4s)-4-[(e)-({3-hydroxy-2-methyl-5-[(e)-2-(1h-tetrazol-5-yl)ethenyl]pyridin-4-yl}methylidene)amino]-5-phenoxypentanoic acid
Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2CO)c(N)n1	A1AEK	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(hydroxymethyl)-5-(2-{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
OC(=O)c1cc(cc(c1)[S](F)(=O)=O)C(=O)NC[C@@H]2CCCC2=O	A1AEL	3-(fluorosulfonyl)-5-({[(1s)-2-oxocyclopentyl]methyl}carbamoyl)benzoic acid
OC(=O)c1ccc(cc1)[S](F)(=O)=O	A1AEM	4-[fluoro(dihydroxy)-lambda~4~-sulfanyl]benzoic acid
F[C@H]1CCN(C1)[S](=O)(=O)Nc2ccc(F)c(c2F)C(=O)c3c[nH]c4ncc(cc34)c5cnc(nc5)C6CC6	A1AEN	(3s)-n-{3-[5-(2-cyclopropylpyrimidin-5-yl)-1h-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}-3-fluoropyrrolidine-1-sulfonamide
O[C@H]1C[C@H](N(C1)C(=O)c2cc(CC3=NNC(=O)c4ccccc34)ccc2F)C(O)=O	A1AEO	(4s)-1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}-4-hydroxy-l-proline
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3O)N6C=CC(=O)NC6=O	A1AEP	3'3'-cump-amp
CN(C)c1ccc(cc1)c2sc(cc2)\C(C)=C\C=O	A1AEQ	(2e)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}but-2-enal
Fc1ccc2c([nH]cc2\C=C\c3[nH]nnn3)c1	A1AER	6-fluoro-3-[(e)-2-(1h-tetrazol-5-yl)ethenyl]-1h-indole
OC(=O)c1cc(cc(c1)[S](F)(=O)=O)C(=O)NC2=Cc3ccccc3OC2=O	A1AET	3-(fluorosulfonyl)-5-[(2-oxo-2h-1-benzopyran-3-yl)carbamoyl]benzoic acid
CN1c2ccc(cc2C(=O)C13CCN(CC3)CC4CCOCC4)C(F)(F)F	A1AEU	1-methyl-1'-[(oxan-4-yl)methyl]-5-(trifluoromethyl)spiro[indole-2,4'-piperidin]-3(1h)-one
CN1C(=O)N(C(=O)C12CCN(CC2)CC3CCOCC3)c4ccc(cc4)C(F)(F)F	A1AEV	1-methyl-8-[(oxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
COc1ccc(Br)cc1n2cc(N[S](=O)(=O)c3ccccc3OC)nn2	A1AEW	n-[(1m)-1-(5-bromo-2-methoxyphenyl)-1h-1,2,3-triazol-4-yl]-2-methoxybenzene-1-sulfonamide
C1CN(CN1)Cn2nnc3ccc(cc23)c4c[nH]c5ccccc45	A1AEY	(6m)-1-[(imidazolidin-1-yl)methyl]-6-(1h-indol-3-yl)-1h-benzotriazole
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCCCNc2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4)[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@@](C)(C[C@@H](C)\C(=N/OCC#Cc6cncc(c6)C(=O)NC)[C@H](C)[C@H]7OC(=O)O[C@]17C)OC	A1AEZ	1-cyclopropyl-7-[(4-{[3-({(3ar,4r,7r,8s,9s,10r,11r,13r,14e,15s,15ar)-10-{[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-14-[({3-[5-(methylcarbamoyl)pyridin-3-yl]prop-2-yn-1-yl}oxy)imino]-2,6-dioxododecahydro-2h,4h-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl}oxy)-3-oxopropyl]amino}butyl)amino]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name)
Fc1cc(CN2CC(C2)N3CCOCC3)ccc1CNc4cccc5C(=O)N([C@H]6CCC(=O)NC6=O)C(=O)c45	A1AF4	golcadomide 
C1CN(CCN1)CCn2nnc3ccc(cc23)c4c[nH]c5ccccc45	A1AF5	(6m)-6-(1h-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1h-1,2,3-benzotriazole
O=C1Nc2c(cccc2N3N=C(NC3=O)[C@H]4CCCN(CCC5CCCCC5)C4)C=C1	A1AF6	(8m)-8-{3-[(3s)-1-(2-cyclohexylethyl)piperidin-3-yl]-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl}quinolin-2(1h)-one
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC	A1AF7	(19r,22s,25r)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9z)-octadec-9-enoate
O[C@H](CCN1[C@@H](CCCCCCC(O)=O)C(=O)NC1=O)C2CCCCC2	A1AF8	7-{(4s)-3-[(3r)-3-cyclohexyl-3-hydroxypropyl]-2,5-dioxoimidazolidin-4-yl}heptanoic acid
OC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc(Cl)cc2Cl	A1AFA	n-(2,4-dichlorobenzoyl)-l-phenylalanine
Cc1sc(C)c(C)n1	A1AFC	2,4,5-trimethyl-1,3-thiazole
Clc1ccc(cc1)[C@@H](N2CCN(CC2)C(=O)c3cncc(Br)c3)c4ccccc4	A1AFD	(5-bromopyridin-3-yl){4-[(s)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methanone
O=C(N1CCC(CC1)=C2c3ccccc3C[S](=O)(=O)c4ccccc24)c5cncc6cc[nH]c56	A1AFE	11-[1-(1h-pyrrolo[3,2-c]pyridine-7-carbonyl)piperidin-4-ylidene]-6,11-dihydro-5h-5lambda~6~-dibenzo[b,e]thiepine-5,5-dione
O=[S](=O)([C@@H]1CCCS1)N2CC[C@H](N2)c3ccccc3	A1AFF	(3s)-3-phenyl-1-[(2r)-thiolane-2-sulfonyl]pyrazolidine
Cc1n(CC23CC4CC(CC(C4)C2)C3)ncc1c5ccc(nc5C(O)=O)N6CCc7cccc(C(=O)Nc8sc9ccccc9n8)c7C6	A1AFG	(3m)-3-(1-{[(1r,3r,5s,7r)-adamantan-1-yl]methyl}-5-methyl-1h-pyrazol-4-yl)-6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1h)-yl}pyridine-2-carboxylic acid
CCOc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O	A1AFH	7-ethoxy-1-{[(2s)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide
COc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O	A1AFO	7-methoxy-1-{[(2s)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide
CCC(=O)N1CC[C@@H](C1)n2nc(C#Cc3cc(OC)cc(OC)c3)c4c(N)ncnc24	A1AFR	1-[(3s)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1h-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]propan-1-one
CC1(F)CN(C1)C(=O)CN2C=Nc3sc(C#C)c(c4ccc(F)c(Br)c4)c3C2=O	A1AFT	(5m)-5-(3-bromo-4-fluorophenyl)-6-ethynyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4(3h)-one
CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c(Br)[nH]c4cccc(C2=C1)c34	A1AFU	2-bromo-n,n-diethyl-6-methyl-9,10-didehydroergoline-8beta-carboxamide
CN(C)CCc1c[nH]c2ccccc12	A1AFV	2-(1h-indol-3-yl)-n,n-dimethylethan-1-amine
COc1cc(CCN)cc(OC)c1OC	A1AFW	mescaline
COc1cc(N(C)C)c(OC)cc1CCNCc2ccccc2OCC#C	A1AFX	2,5-dimethoxy-n,n-dimethyl-4-{2-[({2-[(prop-2-yn-1-yl)oxy]phenyl}methyl)amino]ethyl}aniline
C[C@@](O)(CC=O)CC(O)=O	A1AFY	(r)-mevaldehyde
C[C@@H](Oc1ccc2ncc3COCCc3c2c1)c4cncc(c4)c5[nH]cc(Cl)n5	A1AG0	9-{(1r)-1-[(5p)-5-(4-chloro-1h-imidazol-2-yl)pyridin-3-yl]ethoxy}-1,4-dihydro-2h-pyrano[3,4-c]quinoline
CC(C)C[C@@H](N1CC[C@@H](CCc2ccccc2)N3C[C@H](N)C[C@H]3C1=O)C(=O)NCc4ccc(Cl)c(Cl)c4	A1AG1	(2r)-2-[(5r,6s,8r,9as)-8-amino-1-oxo-5-(2-phenylethyl)hexahydro-1h-pyrrolo[1,2-a][1,4]diazepin-2(3h)-yl]-n-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide
Nc1ncnc2n(C[C@@H]3CCCN(C3)Cc4ccc(F)c(C=O)c4O)c(Sc5cc6OCOc6cc5I)nc12	A1AG2	3-{[(3r)-3-({6-amino-8-[(6-iodo-2h-1,3-benzodioxol-5-yl)sulfanyl]-9h-purin-9-yl}methyl)piperidin-1-yl]methyl}-6-fluoro-2-hydroxybenzaldehyde
OC(=O)c1ccc(N[S](=O)(=O)c2ccc(Cl)c(Cl)c2)cc1F	A1AG4	4-(3,4-dichlorobenzene-1-sulfonamido)-2-fluorobenzoic acid
OC(=O)c1ccc(N[S](=O)(=O)c2ccc(Cl)c(Cl)c2)c3ncccc13	A1AG5	8-(3,4-dichlorobenzene-1-sulfonamido)quinoline-5-carboxylic acid
Cn1cc2c(ccc(N[S](=O)(=O)c3ccc(OCC4CCC4)c(Cl)c3)c2n1)C(O)=O	A1AG6	7-[3-chloro-4-(cyclobutylmethoxy)benzene-1-sulfonamido]-2-methyl-2h-indazole-4-carboxylic acid
CNC(=O)[C@@H](C1CCCCC1)n2c3cc(C(O)=O)c(Cl)cc3nc2c4cn(Cc5ccccc5)nc4c6ccccc6	A1AG7	(2p)-2-(1-benzyl-3-phenyl-1h-pyrazol-4-yl)-5-chloro-1-[(1r)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1h-1,3-benzimidazole-6-carboxylic acid
CO[C@@H]1OC[C@@H](O[C@H]1Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c5ccccc5)c6ccc(OC)cc6)c2)[C@H](O)CO	A1AG8	silvestrol
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2cccc(F)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	A1AGA	(1s,2s)-2-({n-[({(2s)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-l-leucyl}amino)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2cccc(F)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	A1AGB	(1r,2s)-2-({n-[({(2s)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-l-leucyl}amino)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(C)=C/CC1=CC(=O)C(=C(C)C1=O)C	A1AGD	2,3-dimethyl-5-[(2e,7r,11r)-3,7,11,15-tetramethylhexadec-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	A1AGE	(1r,2s)-2-{[n-({[(2s)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	A1AGF	(1s,2s)-2-{[n-({[(2s)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	A1AGG	(1s,2s)-1-hydroxy-2-{[n-({[(2s)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-l-leucyl]amino}-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	A1AGH	(1r,2s)-1-hydroxy-2-{[n-({[(2s)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-l-leucyl]amino}-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2cccc(Cl)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	A1AGI	(1r,2s)-2-({n-[({(2s)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-l-leucyl}amino)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2cccc(Cl)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	A1AGJ	(1s,2s)-2-({n-[({(2s)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-l-leucyl}amino)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CCC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	A1AGK	(1r,2s)-2-{[n-({[(2s)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CCC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	A1AGL	(1s,2s)-2-{[n-({[(2s)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@H]2C[C@@H]3CC[C@H]2C3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@H](O)[S](O)(=O)=O	A1AGM	(1r,2s)-2-{[n-({[(2s)-1-{[(1s,2s,4r)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@H]2C[C@@H]3CC[C@H]2C3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@@H](O)[S](O)(=O)=O	A1AGN	(1s,2s)-2-{[n-({[(2s)-1-{[(1s,2s,4r)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CC2CCC(F)(F)CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	A1AGO	(1r,2s)-2-({n-[({(2s)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-l-leucyl}amino)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CC2CCC(F)(F)CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	A1AGP	(1s,2s)-2-({n-[({(2s)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-l-leucyl}amino)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@H]2C[C@H]3C[C@@H]2C=C3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@H](O)[S](O)(=O)=O	A1AGQ	(1r,2s)-2-{[n-({[(2s)-1-{[(1r,2s,4r)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@H]2C[C@H]3C[C@@H]2C=C3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@@H](O)[S](O)(=O)=O	A1AGR	(1s,2s)-2-{[n-({[(2s)-1-{[(1r,2s,4r)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2ccc3OC(F)(F)Oc3c2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@H](O)[S](O)(=O)=O	A1AGS	(1r,2s)-2-({n-[({(2s)-1-[(2,2-difluoro-2h-1,3-benzodioxol-5-yl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-l-leucyl}amino)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2ccc3OC(F)(F)Oc3c2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@@H](O)[S](O)(=O)=O	A1AGT	(1s,2s)-2-({n-[({(2s)-1-[(2,2-difluoro-2h-1,3-benzodioxol-5-yl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-l-leucyl}amino)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1CN(C[C@@H]2C[C@H]3C[C@@H]2C=C3)C(=O)C1)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@H](O)[S](O)(=O)=O	A1AGU	(1r,2s)-2-{[n-({[(3s)-1-{[(1r,2r,4r)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1CN(C[C@@H]2C[C@H]3C[C@@H]2C=C3)C(=O)C1)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@@H](O)[S](O)(=O)=O	A1AGV	(1s,2s)-2-{[n-({[(3s)-1-{[(1r,2r,4r)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	A1AGW	(1r,2s)-2-{[n-({[(2s)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	A1AGX	(1s,2s)-2-{[n-({[(2s)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@H]1CCC(=O)N1CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	A1AGY	(1r,2s)-2-{[n-({[(2r)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@H](NC(=O)OC[C@H]1CCC(=O)N1CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	A1AGZ	(1s,2s)-2-{[n-({[(2r)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC[C@@]1(CCN(C1)C2=CC(=O)N(CCN3CC4(CCN(CC4)c5nccn6cncc56)NC3=O)C(=C2)C)c7ccccc7	A1AH0	3-(2-{4-[(3r)-3-ethyl-3-phenylpyrrolidin-1-yl]-6-methyl-2-oxopyridin-1(2h)-yl}ethyl)-8-[(4r)-imidazo[1,5-a]pyrazin-8-yl]-1,3,8-triazaspiro[4.5]decan-2-one
CC[C@@]1(CCN(C1)C2=CC(=O)N(C)C(=C2)C)c3ccccc3	A1AH1	4-[(3r)-3-ethyl-3-phenylpyrrolidin-1-yl]-1,6-dimethylpyridin-2(1h)-one
C[C@H](COC1=CC(=O)N(CCOC(=O)NCc2cccc(c2)c3c[nH]cn3)C(=C1)C)c4ccccc4	A1AH2	2-{6-methyl-2-oxo-4-[(2s)-2-phenylpropoxy]pyridin-1(2h)-yl}ethyl {[(3p)-3-(1h-imidazol-4-yl)phenyl]methyl}carbamate
Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C#N	A1AH3	{(2r,3s,4r,5r)-5-[(8s)-4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl}methyl [(2r,3s,4r,5r)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen diphosphate
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC4=NC(=O)N(C=C4)[C@@H]5O[C@H](CO)[C@H](O)[C@@H]5O	A1AH4	[[(2~{r},3~{s},4~{s},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{r})-4-[[3-[2-[2-[[1-[(2~{r},3~{s},4~{r},5~{r})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]amino]-2-oxidanylidene-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
C[C@H](COc1ccc2[C@@H](C)N(CCOC(=O)NCc3cccc(c3)c4c[nH]cn4)C(=O)c2c1)c5ccccc5	A1AH6	2-{(1r)-1-methyl-3-oxo-5-[(2s)-2-phenylpropoxy]-1,3-dihydro-2h-isoindol-2-yl}ethyl {[(3m)-3-(1h-imidazol-4-yl)phenyl]methyl}carbamate
CCC(=O)N(c1ccccc1)C2(CCN(CCC(=O)NCCN)CC2)C(=O)OC	A1AH7	methyl 1-{3-[(2-aminoethyl)amino]-3-oxopropyl}-4-(n-phenylpropanamido)piperidine-4-carboxylate
C1CN(CN1)Cn2nnc3cc(ccc23)c4c[nH]c5ccccc45	A1AH8	(5p)-1-[(imidazolidin-1-yl)methyl]-5-(1h-indol-3-yl)-1h-1,2,3-benzotriazole
C1CN(CCN1)CCn2nnc3cc(ccc23)c4c[nH]c5ccccc45	A1AH9	(5p)-5-(1h-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1h-1,2,3-benzotriazole
CCCNC(=O)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C@@]4(O)[C@H]1O)NC(=O)C(=O)[C@@H](C)CC	A1AHA	tmc-95b
CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@H](Cc5scc3n5)NC(=O)[C@H]6C[C@@H]6C)c1c7cc(cnc7[C@H](C)OC)N8CCN(C)CC8	A1AHB	(1r,2s)-n-[(1p,7s,9s,13r,20m)-21-ethyl-20-{2-[(1r)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide
N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc2ccc(cc2)[N+]([O-])=O	A1AHC	4-nitrophenyl 2-amino-2-deoxy-alpha-d-galactopyranoside
CN[S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4ncccc4F)cc3OC2=O)c1F	A1AHE	n-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2h-1-benzopyran-3-yl}methyl)pyridin-2-yl]-n'-methylsulfuric diamide
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)CCCCCCCCCCCCCCC	A1AHF	n-[(2s)-3-oxo-1-(beta-l-talopyranosyloxy)octadecan-2-yl]docosanamide
Cc1ccc2nc(sc2c1)c3ccc(cc3)N=Nc4c(O)c5ccc(cc5cc4[S](O)(=O)=O)[S](O)(=O)=O	A1AHG	4-hydroxy-3-{(e)-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl}naphthalene-2,7-disulfonic acid
C[C@@H](NC(=O)Cc1ccc(cc1)C2CC2)c3ccc(OCC(F)(F)F)cn3	A1AHH	2-(4-cyclopropylphenyl)-n-{(1r)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl}acetamide
CC1(C)C[C@H](CCO1)CN2CCC(F)(CC2)CNC(=O)c3cc(Cl)cc(Cl)c3	A1AHI	3,5-dichloro-n-[(1-{[(4s)-2,2-dimethyloxan-4-yl]methyl}-4-fluoropiperidin-4-yl)methyl]benzamide
CC(C)(C)CCN1C[C@@H]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1	A1AHJ	3,5-dichloro-n-{[(1r,5s,6r)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}benzamide
FC(F)(F)C1(CC1)c2ccc(CC(=O)Nc3ccn(Cc4ccc(cn4)C#N)n3)cc2	A1AHK	n-{1-[(5-cyanopyridin-2-yl)methyl]-1h-pyrazol-3-yl}-2-{4-[1-(trifluoromethyl)cyclopropyl]phenyl}acetamide
CN(CCCN1c2ccccc2Sc3ccccc13)C(=O)CCl	A1AHL	2-chloro-n-methyl-n-[3-(10h-phenothiazin-10-yl)propyl]acetamide
Cc1cn([C@@H]2O[C@H](CSCCCCNCc3cccnc3C(C)(C)C)[C@@H](O)[C@H]2O)c4ncnc(N)c14	A1AHM	7-[5-s-(4-{[(2-tert-butylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-d-ribofuranosyl]-5-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSCC(=O)CSC4=NC(=O)N(C=C4)[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O	A1AHN	[[(2~{r},3~{r},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{s})-4-[[3-[2-[3-[1-[(2~{r},3~{r},4~{r},5~{s})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]sulfanyl-2-oxidanylidene-propyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
COc1ccc(cc1)N(CC2CC2)[S](=O)(=O)[C@@H]3C[C@@H]4O[C@H]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6	A1AHO	(1s,2r,4s)-n-(cyclopropylmethyl)-5,6-bis(4-hydroxyphenyl)-n-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
CC1=CC(=CC(=O)N1CCNC(=O)NC2CN(C2)c3nccn4cncc34)N5CC[C@@](C)(C5)c6ccccc6	A1AHP	n-{1-[(4r)-imidazo[1,5-a]pyrazin-8-yl]azetidin-3-yl}-n'-(2-{6-methyl-4-[(3r)-3-methyl-3-phenylpyrrolidin-1-yl]-2-oxopyridin-1(2h)-yl}ethyl)urea
FC(F)CN1C=C(NC(=O)c2sc(c(c2)C#N)C(F)(F)F)C=C(F)C1=O	A1AHQ	4-cyano-n-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-1,6-dihydropyridin-3-yl]-5-(trifluoromethyl)thiophene-2-carboxamide
Cc1ccc2cc1NC(=O)CNC(=O)CCCNC(=O)Cc3ccc(NC(=O)[C@H](Cc4ccc2cc4)NC(=O)[C@H]5CC[C@H](CN)CC5)cc3	A1AHR	(1r,4s)-4-(aminomethyl)-n-[(24s)-5-methyl-8,11,16,23-tetraoxo-7,10,15,22-tetraazatetracyclo[24.2.2.2~18,21~.1~2,6~]tritriaconta-1(28),2(33),3,5,18,20,26,29,31-nonaen-24-yl]cyclohexane-1-carboxamide
COc1ccc2N(CCCc2c1)[S](=O)(=O)[C@@H]3C[C@@H]4O[C@H]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6	A1AHS	4,4'-[(1s,4s,5r)-5-(6-methoxy-3,4-dihydroquinoline-1(2h)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol
Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)N4CCCc5ccccc45)c6ccc(O)cc6	A1AHU	4,4'-[(1s,4s,5r)-5-(3,4-dihydroquinoline-1(2h)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol
Oc1ccc(cc1)C2=C([C@H]3O[C@@H]2C[C@@H]3[S](=O)(=O)N4CCc5ccccc45)c6ccc(O)cc6	A1AHV	4,4'-[(1r,4r,5s)-5-(2,3-dihydro-1h-indole-1-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol
COc1ccc(cc1)N(CCO)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5	A1AHW	(1s,2r,4s)-n-(2-hydroxyethyl)-5,6-bis(4-hydroxyphenyl)-n-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
COc1ccc(cc1)N(CC(C)(C)F)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5	A1AHX	(1s,2r,4s)-n-(2-fluoro-2-methylpropyl)-5,6-bis(4-hydroxyphenyl)-n-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
COc1ccc(cc1)N(C2CCCCC2)[S](=O)(=O)[C@H]3C[C@H]4O[C@@H]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6	A1AHY	(1r,2s,4r)-n-cyclohexyl-5,6-bis(4-hydroxyphenyl)-n-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
COc1ccc(cc1)N(C2CCCCC2)[S](=O)(=O)[C@@H]3C[C@@H]4O[C@H]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6	A1AHZ	(1s,2r,4s)-n-cyclohexyl-5,6-bis(4-hydroxyphenyl)-n-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Oc1cccc(CN(CC2(CCCC2)c3ccccc3F)c4ccc(OC5CN(CCCF)C5)cc4)c1Cl	A1AI0	2-chloro-3-{[{[1-(2-fluorophenyl)cyclopentyl]methyl}(4-{[1-(3-fluoropropyl)azetidin-3-yl]oxy}phenyl)amino]methyl}phenol
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCc1cccc(CN[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)C(O)=O)c1	A1AI1	(2~{s},3~{s})-3-[(2~{s},3~{r},4~{s},5~{r})-5-(aminomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-2-[[3-[[[(2~{s})-6-azanyl-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2~{s},3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propanoic acid
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCc1ccc(CN[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)C(O)=O)cc1	A1AI2	(2~{s},3~{s})-3-[(2~{s},3~{r},4~{s},5~{r})-5-(aminomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-[(2~{s},3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-2-[[4-[[[(2~{s})-5-carbamimidamido-2-(hexadecanoylamino)pentanoyl]amino]methyl]phenyl]methylamino]propanoic acid
CCCCCCCC(=O)N[C@@H](CCO)C(O)=O	A1AI3	n-octanoyl-l-homoserine
CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)c4ccc(cc4)[C@](C)(O)C(F)(F)F)c2c1	A1AI4	2-methyl-2-(6-{4-[(2s)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl}-6,11-dihydro-5h-pyrido[2,3-b][1,5]benzodiazepin-8-yl)propanenitrile
Clc1cccc(c1)C(=O)Cc2n[nH]nn2	A1AI5	1-(3-chlorophenyl)-2-(2h-tetrazol-5-yl)ethan-1-one
CN1CCOc2cccc(NC(=O)Nc3cnc4[nH]ncc4c3)c12	A1AI6	n-(4-methyl-3,4-dihydro-2h-1,4-benzoxazin-5-yl)-n'-(1h-pyrazolo[3,4-b]pyridin-5-yl)urea
O=[S]1(=O)CCC[C@@H](CNc2ncnc3[nH]ncc23)C1	A1AI7	(3s)-3-{[(1h-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione
C[C@@H](Nc1ncnc2[nH]ccc12)[C@@H]3CCOC3	A1AI8	n-{(1r)-1-[(3r)-oxolan-3-yl]ethyl}-7h-pyrrolo[2,3-d]pyrimidin-4-amine
OC(=O)C[C@H](NC(=O)c1ccc(NC(=O)NC2CC2)cc1)c3cccc(c3)C(F)F	A1AI9	(3r)-3-[4-(cyclopropylcarbamamido)benzamido]-3-[3-(difluoromethyl)phenyl]propanoic acid
CCC1(C(=O)NCNC1=O)c2ccccc2	A1AIA	primidone
Cc1onc(NC(=O)[C@@H](N2CCCc3ccccc23)c4ccccc4)c1	A1AIB	(2s)-2-(3,4-dihydroquinolin-1(2h)-yl)-n-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
COCCn1cc(cn1)c2ccnc3c(NCc4ccc(OC(C)C)cc4)cccc23	A1AIC	(4m)-4-[1-(2-methoxyethyl)-1h-pyrazol-4-yl]-n-({4-[(propan-2-yl)oxy]phenyl}methyl)quinolin-8-amine
FC(F)(F)c1cc(ccc1N2CCN(CC2)C(=O)C=C)N3C(=O)C=Cc4cnc5ccc(cc5c34)c6cnc7ccccc7c6	A1AID	(1m,9m)-1-{4-[4-(prop-2-enoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl}-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1h)-one
CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c(ccnc23)c4sc(CN)cc4	A1AIE	n-{(4m)-4-[5-(aminomethyl)thiophen-2-yl]quinolin-8-yl}-4-[(propan-2-yl)oxy]benzamide
CC(C)Oc1ccc(CNc2cccc3c(ccnc23)c4ccc(nc4)C#N)cc1	A1AIF	(5m)-5-{8-[({4-[(propan-2-yl)oxy]phenyl}methyl)amino]quinolin-4-yl}pyridine-2-carbonitrile
CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c(ccnc23)c4cnn(CC(F)(F)F)c4	A1AIG	4-[(propan-2-yl)oxy]-n-{(4m)-4-[1-(2,2,2-trifluoroethyl)-1h-pyrazol-4-yl]quinolin-8-yl}benzamide
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3C[C@@H](C)O[C@H]3[C@@H]4CCCO4	A1AIH	2,5:6,9-dianhydro-1,3,7,8-tetradeoxy-4-o-({(2s,3r)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamoyl)-l-gluco-nonitol
CC(C)(Sc1ccncc1c2ccc(C#N)c3ccccc23)C(O)=O	A1AIJ	verinurad
Oc1c(Cl)cc(cc1Cl)C(=O)N2C[S](=O)(=O)c3ccccc23	A1AIK	dotinurad
OC(=O)CSc1nnc(Br)n1c2ccc(C3CC3)c4ccccc24	A1AIL	lesinurad
OC(=O)C1=CNc2c(cccc2c3ccc(cc3O[S](F)(=O)=O)C(=O)NCc4ccccc4)C1=O	A1AIM	(8m)-8-{4-(benzylcarbamoyl)-2-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
O=C(Cc1n[nH]nn1)c2ccc(cc2)C3CCCCC3	A1AIN	1-(4-cyclohexylphenyl)-2-(2h-tetrazol-5-yl)ethan-1-one
OC[C@H](O)[C@@H]1O[C@H](O)[C@@H](O)[C@@H]1O	A1AIO	beta-l-glucofuranose
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cn(C)nc3C)c4ccc5CCC[S](=O)(=O)c5c4	A1AIP	7-[(1s)-1-{[(6p)-6-(1,3-dimethyl-1h-pyrazol-4-yl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2h)-dione
CCC(=O)N1CCn2nc(cc2[C@H]1C)c3nc(c4ccc5n(C)ncc5c4)c6ccsc6c3c7c(F)cc(F)cc7OCCOC	A1AIR	1-[(4r,8r)-2-[(4m,7p)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methyl-1h-indazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4h)-yl]propan-1-one
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC	A1AIS	(2r)-3-{[(s)-hydroxy{[(1r,2r,3r,4r,5r,6s)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dihexadecanoate
CC(F)(F)CN1[C@@H](c2ccc(Oc3cc(cc(c3)C(F)(F)F)C(F)(F)F)cc2)c4c([nH]nc4c5cccc6NC(=O)Oc56)C1=O	A1AIT	(7p)-7-[(4s)-4-{4-[3,5-bis(trifluoromethyl)phenoxy]phenyl}-5-(2,2-difluoropropyl)-6-oxo-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]-1,3-benzoxazol-2(3h)-one
O=C(Cc1n[nH]nn1)c2ccc(cc2)c3ccccc3	A1AIU	1-([1,1'-biphenyl]-4-yl)-2-(2h-tetrazol-5-yl)ethan-1-one
NCCCC#N	A1AIV	4-aminobutanenitrile
COC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c3cc(OCCCCNC(N)=N)ccc13)C(C)(C)C	A1AIW	methyl n-{6-(4-carbamimidamidobutoxy)-1-[(4-fluorophenyl)methyl]-1h-indazole-3-carbonyl}-3-methyl-l-valinate
COc1ccc2c(CC(=O)N[C@H](CO)[C@H](O)c3ccc(cc3)[N+]([O-])=O)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC	A1AIX	13-(2-{[(1r,2r)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}-2-oxoethyl)-9,10-dimethoxy-5,6-dihydro-2h-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
C[C@H](NC(=O)N1CCc2cccnc2[C@H]1c3ccc(cc3)C(F)(F)F)C(F)(F)F	A1AIY	(8r)-8-[4-(trifluoromethyl)phenyl]-n-[(2s)-1,1,1-trifluoropropan-2-yl]-5,8-dihydro-1,7-naphthyridine-7(6h)-carboxamide
Oc1ccc(cc1)c2sc3cc(O)ccc3c2Oc4ccc(OCCCCNC(=O)[C@@H]5CC[C@H](CC5)C(F)(F)F)cc4	A1AIZ	(1r,4r)-n-[4-(4-{[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy}phenoxy)butyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
Cc1cnc2n(CC(O)=O)ncc2c1	A1AJ0	(5-methyl-1h-pyrazolo[3,4-b]pyridin-1-yl)acetic acid
CC(=O)NCc1[nH]ccn1	A1AJ1	n-[(1h-imidazol-2-yl)methyl]acetamide
CNc1nccc2ccccc12	A1AJ2	n-methylisoquinolin-1-amine
Cc1nsc(N[C@H]2CCC[C@]2(C)CO)n1	A1AJ3	{(1s,2s)-1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclopentyl}methanol
N#CCC1=N[C@H]2CCCC[C@H]2N1	A1AJ4	[(3ar,7as)-3a,4,5,6,7,7a-hexahydro-1h-1,3-benzimidazol-2-yl]acetonitrile
C[C@H](N)c1cn(nn1)c2ccccc2	A1AJ5	(1s)-1-(1-phenyl-1h-1,2,3-triazol-4-yl)ethan-1-amine
C[S](=O)(=O)NC1CCNCC1	A1AJ6	n-(piperidin-4-yl)methanesulfonamide
C[C@H](Oc1ccccc1C#N)C(N)=O	A1AJ7	(2s)-2-(2-cyanophenoxy)propanamide
Fc1cccc(c1)C(=O)N2CCNCC2	A1AJ8	(3-fluorophenyl)(piperazin-1-yl)methanone
COc1ccnc(n1)N2CCNCC2	A1AJ9	4-methoxy-2-(piperazin-1-yl)pyrimidine
CNC(=O)[C@H]1CCCN1Cc2ccc3nc(n([C@@H](CC(=O)Nc4cc(N[S](C)(=O)=O)ccc4C)c5ccccc5Br)c3c2)c6cccc(Oc7ccc(Cl)cc7)c6	A1AJA	1-({(2p)-1-{(1r)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1h-1,3-benzimidazol-6-yl}methyl)-n-methyl-d-prolinamide
CCN(CC)C(=O)c1cc(ccc1F)c2cc(CN3CCN(CCCCc4ccccc4)CC3)cc(c2)C(=O)N[C@H](CC5CCCCC5)C(=O)NC	A1AJB	(1p)-n~3'~-[(2s)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-n~3~,n~3~-diethyl-4-fluoro-5'-{[4-(4-phenylbutyl)piperazin-1-yl]methyl}[1,1'-biphenyl]-3,3'-dicarboxamide
CCN(CC)C(=O)c1cc(ccc1F)c2cc(nc(NCC3(CCCCC3)CC(=O)NC)n2)N(C)C4CCN(CC4)C(=O)c5ccc6n(c(C)nc6c5)c7ccccc7	A1AJC	(5p)-n,n-diethyl-2-fluoro-5-(2-[({1-[2-(methylamino)-2-oxoethyl]cyclohexyl}methyl)amino]-6-{methyl[1-(2-methyl-1-phenyl-1h-1,3-benzimidazole-5-carbonyl)piperidin-4-yl]amino}pyrimidin-4-yl)benzamide
CCC\C=C/CCCO	A1AJD	(4z)-oct-4-en-1-ol
COc1ccc(cc1C(N)=O)[S](O)=O	A1AJE	(s~1~r)-3-carbamoyl-4-methoxybenzene-1-sulfinic acid
C1CN(C[C@@H]1n2cncn2)c3ncnc4[nH]ccc34	A1AJF	4-[(3s)-3-(1h-1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7h-pyrrolo[2,3-d]pyrimidine
Clc1cnccc1C(=O)Nc2cnc3[nH]ncc3c2	A1AJG	3-chloro-n-(1h-pyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carboxamide
OC(=O)[C@@H]1CCCCCN1C(=O)c2ncnc3[nH]ccc23	A1AJH	(2r)-1-(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azepane-2-carboxylic acid
C[C@H]1OCC[C@H]1C(=O)Nc2ncnc3[nH]c(C)c(C)c23	A1AJI	(2s,3s)-n-(5,6-dimethyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methyloxolane-3-carboxamide
Cc1ccc(cc1C(=O)Nc2cnc3[nH]ncc3c2)[S](=O)(=O)Nc4ccccc4F	A1AJJ	5-[(2-fluorophenyl)sulfamoyl]-2-methyl-n-(1h-pyrazolo[3,4-b]pyridin-5-yl)benzamide
Cc1ccnc(n1)C2CCN(CC2)c3ncnc4[nH]ccc34	A1AJK	4-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-7h-pyrrolo[2,3-d]pyrimidine
CO[C@@]1(CCN(C1)C(=O)c2ncnc3[nH]ccc23)C(O)=O	A1AJL	(3r)-3-methoxy-1-(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)pyrrolidine-3-carboxylic acid
NC(=O)[C@@]1(CCCNC1)c2ccc(F)cc2	A1AJM	(3s)-3-(4-fluorophenyl)piperidine-3-carboxamide
NCC1(CCCC1)c2ccccn2	A1AJN	1-[1-(pyridin-2-yl)cyclopentyl]methanamine
Nc1[nH]c(nn1)c2sccc2	A1AJO	5-(thiophen-2-yl)-4h-1,2,4-triazol-3-amine
CN(C)c1cc(CN)ccn1	A1AJP	4-(aminomethyl)-n,n-dimethylpyridin-2-amine
C1CN(CCN1)c2ccnc3ccccc23	A1AJQ	4-(piperazin-1-yl)quinoline
C1CNc2cccnc2C1	A1AJR	1,2,3,4-tetrahydro-1,5-naphthyridine
O=C1CCN(CC1)c2ccccn2	A1AJS	1-(pyridin-2-yl)piperidin-4-one
C[C@H](CN)N1CCc2sccc2C1	A1AJT	(2r)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)propan-1-amine
C=Cc1c[nH]cn1	A1AJU	4-ethenyl-1h-imidazole
Cn1c(C=C)cc[n+]1C	A1AJV	3-ethenyl-1,2-dimethyl-pyrazole
CC(C)[C@H](CO)Nc1ncnc2[nH]ccc12	A1AJW	(2r)-3-methyl-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(N)=O	A1AJX	n~2~-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-d-valinamide
C[n+]1cccc(C=C)c1	A1AJY	3-ethenyl-1-methyl-pyridine
CC1=C(CCO)C(=O)NN1	A1AJZ	4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3h-pyrazol-3-one
COc1ccc(cc1)[C@@H](Cc2[nH]nnn2)NC(=O)c3ncnc4[nH]ccc34	A1AK0	n-[(1r)-1-(4-methoxyphenyl)-2-(1h-tetrazol-5-yl)ethyl]-7h-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4OCCOc4c3)c2c1	A1AK1	4-{[(1s)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-n-methyl-7h-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3ccc4CCC[S](=O)(=O)c4c3	A1AK2	7-{(1s)-2-methyl-1-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2h)-dione
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C(=O)N[C@H]3CCN(C)C3)c4ccc5CCC[S](=O)(=O)c5c4	A1AK3	4-{[(1s)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-n-[(3r)-1-methylpyrrolidin-3-yl]-7h-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CNC(=O)c1cccc(c1)c2[nH]c3ncnc(N[C@@H](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2	A1AK4	(3m)-3-(4-{[(1s)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7h-pyrrolo[2,3-d]pyrimidin-6-yl)-n-methylbenzamide
CNCc1occ(c1)c2[nH]c3ncnc(N[C@@H](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2	A1AK5	7-[(1s)-2-methyl-1-{[(6m)-6-{5-[(methylamino)methyl]furan-3-yl}-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2h)-dione
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5CCC[S](=O)(=O)c5c4	A1AK6	(4m)-4-(4-{[(1s)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7h-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1h-pyrazole-5-carbonitrile
CNC(=O)Cn1cc(cn1)c2[nH]c3ncnc(N[C@@H](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2	A1AK7	2-[(4m)-4-(4-{[(1s)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7h-pyrrolo[2,3-d]pyrimidin-6-yl)-1h-pyrazol-1-yl]-n-methylacetamide
O=[SH](=O)c1cccc(c1)[S](=O)(=O)Nc2ccccc2	A1AK8	3-(dioxo-lambda~6~-sulfanyl)-n-phenylbenzene-1-sulfonamide
COc1ccc(cc1)c2onc(n2)[C@H]3CCNC3	A1AK9	5-(4-methoxyphenyl)-3-[(3s)-pyrrolidin-3-yl]-1,2,4-oxadiazole
Cc1cnn2CCNCc12	A1AKA	(8s)-3-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CN(C)C(=O)N1CCNCC1	A1AKB	n,n-dimethylpiperazine-1-carboxamide
Cn1cc(NC(=O)c2ccccc2C(F)(F)F)cn1	A1AKC	n-(1-methyl-1h-pyrazol-4-yl)-2-(trifluoromethyl)benzamide
CC(C)[C@H]1N(CCNC1=O)c2ncnc3[nH]ccc23	A1AKD	(3r)-3-(propan-2-yl)-4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
OC(=O)[C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc4OCCc4c3	A1AKE	(2r)-(2,3-dihydro-1-benzofuran-5-yl)[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]acetic acid
OC(=O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc(F)cc3	A1AKF	(3r)-3-(4-fluorophenyl)-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccncc3	A1AKG	(3r)-3-(pyridin-4-yl)-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
CN(C)c1ccc(nc1)C(=O)N[C@@H](CC(O)=O)c2ccc(Br)cc2	A1AKH	(3r)-3-(4-bromophenyl)-3-{[5-(dimethylamino)pyridine-2-carbonyl]amino}propanoic acid
Cn1ncc2c(ccnc12)C(=O)N[C@@H](CC(O)=O)c3ccc(Br)cc3	A1AKI	(3r)-3-(4-bromophenyl)-3-[(1-methyl-1h-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]propanoic acid
ON1C(=O)Nc2nc(sc2C1=O)c3ccccc3	A1AKJ	6-hydroxy-2-phenyl[1,3]thiazolo[4,5-d]pyrimidine-5,7(4h,6h)-dione
CC(=O)Nc1sc(CN2CCCCC2)cn1	A1AKL	n-{5-[(piperidin-1-yl)methyl]-1,3-thiazol-2-yl}acetamide
C[C@H]1C[C@H](CCN1Cc2sc(NC(C)=O)nc2F)OCc3noc(C)n3	A1AKM	n-[4-fluoro-5-({(2s,4s)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]piperidin-1-yl}methyl)-1,3-thiazol-2-yl]acetamide
CC(=O)NC(=N)N=C(N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)N2C[C@H](c3ccccc3)C(=N2)c4ccc(Cl)cc4	A1AKN	n-(n-{(e)-[(4s)-3-(4-chlorophenyl)-4-phenyl-4,5-dihydro-1h-pyrazol-1-yl][4-(trifluoromethyl)benzene-1-sulfonamido]methylidene}carbamimidoyl)acetamide
CC(=N)N=C(N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)N2C[C@H](c3ccccc3)C(=N2)c4ccc(Cl)cc4	A1AKO	(4s)-3-(4-chlorophenyl)-n'-[(1e)-ethanimidoyl]-4-phenyl-n-[4-(trifluoromethyl)benzene-1-sulfonyl]-4,5-dihydro-1h-pyrazole-1-carboximidamide
OC(=O)C[C@@H](NC(=O)c1ccc2[nH]ccc2n1)c3ccc(Br)cc3	A1AKP	(3r)-3-(4-bromophenyl)-3-[(1h-pyrrolo[3,2-b]pyridine-5-carbonyl)amino]propanoic acid
OC(=O)C[C@H](NC(=O)c1cnc2[nH]ccc2c1)c3ccc(Br)cc3	A1AKQ	(3r)-3-(4-bromophenyl)-3-[(1h-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]propanoic acid
Cn1c2ncccc2c(NC(=O)c3ccc(NC(=O)NC4CC4)cc3)c1C(O)=O	A1AKR	3-[4-(cyclopropylcarbamamido)benzamido]-1-methyl-1h-pyrrolo[2,3-b]pyridine-2-carboxylic acid
OC(=O)[C@@H](Nc1ncnc2[nH]ccc12)c3ccc4OCCOc4c3	A1AKS	(2r)-(2,3-dihydro-1,4-benzodioxin-6-yl)[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]acetic acid
CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(O)=O	A1AKT	n-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-d-valine
O[C@@H]1C[C@@H](N(C1)c2ncnc3[nH]ccc23)C(O)=O	A1AKU	(4s)-4-hydroxy-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-d-proline
OC(=O)[C@H](CC1CC1)Nc2ncnc3[nH]ccc23	A1AKV	3-cyclopropyl-n-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-l-alanine
ON1C(=O)Nc2sc(nc2C1=O)c3ccccc3	A1AKY	6-hydroxy-2-phenyl[1,3]thiazolo[5,4-d]pyrimidine-5,7(4h,6h)-dione
C[S](=O)(=O)Nc1cccc(c1)[C@@H](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23	A1AKZ	(3s)-3-[3-(methanesulfonamido)phenyl]-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3cnn(C)c3	A1AL0	n-[(1s)-2-methyl-1-(1-methyl-1h-pyrazol-4-yl)propyl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CC(C)[C@H](Nc1ncnc(N)c1Cl)c2ccc3CCC[S](=O)(=O)c3c2	A1AL1	7-{(1s)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2h)-dione
O\N=C/CS[C@H](CC(O)=O)C(O)=O	A1AL2	(2r)-2-{[(2z)-2-(hydroxyimino)ethyl]sulfanyl}butanedioic acid
O=C(N1CCN(CC1)Cc2cc(ccc2OCCCN3CCOCC3)c4cccc5[nH]ncc45)c6occc6	A1AL3	(furan-2-yl)[4-({(5p)-5-(1h-indazol-4-yl)-2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazin-1-yl]methanone
COc1ccc(cc1)[C@H](NC(=O)c2ncnc3[nH]ccc23)[C@H](C)c4[nH]nnn4	A1AL4	n-[(1s,2s)-1-(4-methoxyphenyl)-2-(1h-tetrazol-5-yl)propyl]-7h-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c2c1	A1AL5	4-{[(1s)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-n-methyl-7h-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCC(=O)Nc5n4	A1AL6	(4m)-1-methyl-4-(4-{[(1r)-2-methyl-1-(3-oxo-3,4-dihydro-2h-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]amino}-7h-pyrrolo[2,3-d]pyrimidin-6-yl)-1h-pyrazole-5-carbonitrile
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(CC(=O)N(C)C)c3)c4ccc5OCCOc5c4	A1AL7	2-[(4p)-4-(4-{[(1s)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-7h-pyrrolo[2,3-d]pyrimidin-6-yl)-1h-pyrazol-1-yl]-n,n-dimethylacetamide
CC(C)(C=C)n1cc(C[C@H](N)C(O)=O)c2ccccc12	A1AL8	1-(2-methylbut-3-en-2-yl)-l-tryptophan
Nc1ccc2cc[nH]c2c1	A1ALA	1h-indol-6-amine
Nc1cccc(c1)c2oc3cccnc3n2	A1ALB	3-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline
CC(C)C[C@H](NC(=O)c1ccc(cc1)c2cccc3nn(C)cc23)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N	A1ALD	n-{(1e,2r)-1-imino-3-[(3r)-2-oxopyrrolidin-3-yl]propan-2-yl}-n~2~-[4-(2-methyl-2h-indazol-4-yl)benzoyl]-l-leucinamide
CN(C)C(=O)CCCC[C@H](N)C(O)=O	A1ALE	(2s)-2-amino-7-(dimethylamino)-7-oxoheptanoic acid
CCOc1ccc(cc1)c2ccc(cc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CN)C[C@H]3CCN[C@H]3O	A1ALF	n-[(2r)-1-({(2s)-1-amino-3-[(2s,3r)-2-hydroxypyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-ethoxy[1,1'-biphenyl]-4-carboxamide
COc1ccc(cc1)c2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N	A1ALG	n-[(2s)-1-({(2r)-1-imino-3-[(3r)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide
COc1ccc(cc1OC)c2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N	A1ALH	n-[(2s)-1-({(2r)-1-imino-3-[(3r)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-3',4'-dimethoxy[1,1'-biphenyl]-4-carboxamide
O[S](=O)(=O)c1ccc(NC(=O)c2cc(NC(=O)Nc3cc(cc(c3)C(=O)Nc4ccc(cc4[S](O)(=O)=O)[S](O)(=O)=O)C(=O)Nc5ccc(cc5[S](O)(=O)=O)[S](O)(=O)=O)cc(c2)C(=O)Nc6ccc(cc6[S](O)(=O)=O)[S](O)(=O)=O)c(c1)[S](O)(=O)=O	A1ALI	4,4',4'',4'''-{carbonylbis[azanediylbenzene-5,1,3-triylbis(carbonylazanediyl)]}tetra(benzene-1,3-disulfonic acid)
Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2CCCCCCCCCCC(=O)OC[C@@H](O)CO	A1ALJ	1-[11-(dipyrrometheneboron difluoride)undecanoyl]-rac-glycerol
CC(C)C[C@H](NC(=O)c1ccc(cc1)c2cncc(Cl)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N	A1ALK	n~2~-[4-(5-chloropyridin-3-yl)benzoyl]-n-{(1z,2s)-1-imino-3-[(3r)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-leucinamide
CC(C)C[C@@H](NC(=O)c1ccc(cc1)c2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N	A1ALL	4'-fluoro-n-[(2s)-1-({(2r)-1-imino-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl][1,1'-biphenyl]-4-carboxamide
COc1ccc(cn1)c2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N	A1ALM	n-{(2r)-1-imino-3-[(3r)-2-oxopyrrolidin-3-yl]propan-2-yl}-n~2~-[4-(6-methoxypyridin-3-yl)benzoyl]-l-leucinamide
CC(C)C[C@H](NC(=O)c1ccc(cc1)c2ccc3n(C)ncc3c2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N	A1ALN	n-{(2r)-1-imino-3-[(3r)-2-oxopyrrolidin-3-yl]propan-2-yl}-n~2~-[4-(1-methyl-1h-indazol-5-yl)benzoyl]-l-leucinamide
Cn1ncc(c2[nH]c3ncnc(N[C@H](c4ccc5OCCOc5n4)C(C)(C)C)c3c2)c1C#N	A1ALQ	(4m)-4-(4-{[(1s)-1-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino}-7h-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1h-pyrazole-5-carbonitrile
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3)c4ccc5CCN[S](=O)(=O)c5c4	A1ALR	7-[(1s)-2-methyl-1-{[(6m)-6-(1-methyl-1h-pyrazol-4-yl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2h)-dione
CC(C)[C@H](Nc1ncnc2[nH]ccc12)C3=[SH]CCC3	A1ALS	n-[(1s)-1-(3,4-dihydro-2h-1lambda~4~-thiophen-5-yl)-2-methylpropyl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine
COc1cc(N2C[C@@H](C)n3c(C2=O)c(CCCOc4cc(C)c(Cl)c(C)c4)c5ccc(Cl)c(c35)c6c(C)nn(C)c6C)c7n(C)c(cc7c1OC)C(O)=O	A1ALT	7-[(4r,5s,6p)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1h-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1h)-yl]-4,5-dimethoxy-1-methyl-1h-indole-2-carboxylic acid
COc1ccc(cc1)c2ccc(c(F)c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N	A1ALU	3-fluoro-n-[(2s)-1-({(2r)-1-imino-3-[(3r)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide
CC(C)C[C@H](NC(=O)c1ccc(cc1F)c2ccc3n(C)ncc3c2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N	A1ALV	n~2~-[(4m)-2-fluoro-4-(1-methyl-1h-indazol-5-yl)benzene-1-carbonyl]-n-{(1e,2s)-1-imino-3-[(3r)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-leucinamide
CC(C)C[C@H](NC(=O)c1ccc(cc1)c2ccc(F)nc2)C(=O)N[C@@H](CN)C[C@@H]3CCN[C@@H]3O	A1ALW	n-{(2r)-1-amino-3-[(2r,3s)-2-hydroxypyrrolidin-3-yl]propan-2-yl}-n~2~-[4-(6-fluoropyridin-3-yl)benzoyl]-l-leucinamide
COc1ccc(cc1)c2ccc(c(Cl)c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N	A1ALX	3-chloro-n-[(2r)-1-({(1z,2s)-1-imino-3-[(3r)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide
CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(F)F	A1ALY	n-[(2r)-1,1-difluoro-3-methylbutan-2-yl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine
Cc1cc(on1)C(=O)NC[C@H]2CCOC2	A1AM0	3-methyl-n-{[(3r)-oxolan-3-yl]methyl}-1,2-oxazole-5-carboxamide
CCC(=O)NCc1nnc2CCCCn12	A1AM1	n-{[(4r)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}propanamide
C[C@@H]1CN(C[C@H](C)N1C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCNC(=O)/C=C/c5[nH]cc(C(=O)N[C@@H](CC(N)=O)c6ccc(F)c(Cl)c6)c5c7ccc(Cl)cc7F	A1AM2	n-{(1p)-5'-({(17e)-18-[(3p)-4-{[(1s)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1h-pyrrol-2-yl]-16-oxo-3,6,9,12-tetraoxa-15-azaoctadec-17-en-1-yl}carbamoyl)-2'-fluoro-4-[(3r,5s)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide
Cn1ccc(NCc2ccccc2)n1	A1AM3	n-benzyl-1-methyl-1h-pyrazol-3-amine
COc1ccccc1NC(N)=S	A1AM4	n-(2-methoxyphenyl)thiourea
CNCc1ccc(cc1)C(F)(F)F	A1AM5	n-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
CC(C)N1CCN(CC1)c2ncccn2	A1AM6	2-[4-(propan-2-yl)piperazin-1-yl]pyrimidine
OCCN1C=NC=CC1=O	A1AM7	3-(2-hydroxyethyl)pyrimidin-4(3h)-one
COC(=O)c1ccncc1N	A1AM8	methyl 3-aminopyridine-4-carboxylate
CN1CC[C@@H](Oc2cccc(F)c2)C1=O	A1AM9	(3r)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
C[S](=O)(=O)CC[C@@H](N)CCC(N)=O	A1AMA	(4s)-4-amino-6-(methanesulfonyl)hexanamide
N[C@@H](Cn1ccnn1)C(O)=O	A1AMB	3-(1h-1,2,3-triazol-1-yl)-l-alanine
CN[C@@H](CCCO)C(O)=O	A1AMC	(2s)-2-(methylamino)pentane-1,1,5-triol
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCCOc5n4	A1AMD	(4m)-4-(4-{[(1r)-1-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-6-yl)-2-methylpropyl]amino}-7h-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1h-pyrazole-5-carbonitrile
CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c2c1	A1AME	4-{[(1r)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-n-ethyl-7h-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CNC(=O)c1c[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c12	A1AMF	4-{[(1r)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-n-methyl-7h-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CC(C)[C@H](Nc1ncnc2[nH]cc(C(=O)NC3CC3)c12)c4ccc5CCC[S](=O)(=O)c5c4	A1AMG	n-cyclopropyl-4-{[(1r)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7h-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CC(C)[C@H](Nc1ncnc2NCCc12)c3ccc4OCC[S@](=O)c4c3	A1AMI	(4s)-6-{(1s)-1-[(6,7-dihydro-5h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-2,3-dihydro-4h-1,4lambda~4~-benzoxathiin-4-one
CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4N=CN(C)C(=O)c4c3)c2c1	A1AMJ	n-ethyl-4-{[(1s)-2-methyl-1-(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)propyl]amino}-7h-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4OCC[S](=O)(=O)c4c3)c2c1	A1AMK	4-{[(1r)-1-(4,4-dioxo-3,4-dihydro-2h-1,4lambda~6~-benzoxathiin-6-yl)-2-methylpropyl]amino}-n-ethyl-7h-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3ccc4OCC[S](=O)(=O)c4c3	A1AML	6-{(1s)-2-methyl-1-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-2,3-dihydro-4h-1,4lambda~6~-benzoxathiine-4,4-dione
N[C@@H](Cc1ccc(Cc2ccccc2)cc1)C(O)=O	A1AMM	4-benzyl-l-phenylalanine
CC(C)[C@H](NC=O)C(=O)NCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	A1AMN	n-formyl-l-valyl-n-[2-({n-[(2s)-2-hydroxy-4-{[(s)-hydroxy(oxo)-lambda~5~-phosphanyl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]glycinamide
CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCNC(=O)CN	A1AMO	n-[2-(glycylamino)ethyl]-n~3~-[(2s)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4CCN[S](=O)(=O)c4c3)c2c1	A1AMP	4-{[(1s)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazin-7-yl)-2-methylpropyl]amino}-n-ethyl-7h-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CCNC(=O)c1[nH]c2ncnc(N[C@@H](C3CC3)c4ccc5CCC[S](=O)(=O)c5c4)c2c1	A1AMQ	4-{[(s)-cyclopropyl(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)methyl]amino}-n-ethyl-7h-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(CC(N)=O)c3)c4ccc5CCC[S](=O)(=O)c5c4	A1AMR	2-[(4p)-4-(4-{[(1s)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7h-pyrrolo[2,3-d]pyrimidin-6-yl)-1h-pyrazol-1-yl]acetamide
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccc4cncn4c3)c5ccc6CCC[S](=O)(=O)c6c5	A1AMS	7-[(1r)-1-({(6m)-6-[(4r)-imidazo[1,5-a]pyridin-6-yl]-7h-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2h)-dione
CC(C)[C@H](Nc1ncnc2[nH]cnc12)c3ccc4CCC[S](=O)(=O)c4c3	A1AMT	7-{(1s)-2-methyl-1-[(9h-purin-6-yl)amino]propyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2h)-dione
C[C@@H]([C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3)C(O)=O	A1AMU	(2s,3s)-3-(4-bromophenyl)-2-methyl-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccnc(N)c3)c2c1	A1AMV	4-{[(1s)-1-(2-aminopyridin-4-yl)-2-methylpropyl]amino}-n-ethyl-7h-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C3=CC(=O)N(C)C=C3)c4ccc5CCC[S](=O)(=O)c5c4	A1AMW	7-[(1r)-2-methyl-1-{[(6m)-6-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2h)-dione
CC[C@@H]1CN(CCO1)[S](=O)(=O)N(C)C	A1AMX	(2r)-2-ethyl-n,n-dimethylmorpholine-4-sulfonamide
Fc1ccccc1CNC2CCOCC2	A1AMY	n-[(2-fluorophenyl)methyl]oxan-4-amine
N[S](=O)(=O)c1cnc2cccnn12	A1AMZ	(4r)-imidazo[1,2-b]pyridazine-3-sulfonamide
CC(C)[C@H](Nc1ncnc2[nH]c(Br)cc12)c3ccc4CCC[S](=O)(=O)c4c3	A1AN0	7-{(1r)-1-[(6-bromo-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2h)-dione
CC1=NNC(=C2CC[C@H](CCC[C@@H]12)OC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O)c3ccc(CC(=O)NCCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O)cc3	A1AN1	(7s,10ar)-1-methyl-4-{4-[(5r)-1,1,5-trihydroxy-4,4-dimethyl-1,6,11-trioxo-2-oxa-7,10-diaza-1lambda~5~-phosphadodecan-12-yl]phenyl}-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl [2-({n-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]carbamate
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnc(N)nc3)c4ccc5CCC[S](=O)(=O)c5c4	A1AN2	7-[(1r)-1-{[6-(2-aminopyrimidin-5-yl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2h)-dione
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnc(nc3)N4CC(O)C4)c5ccc6CCC[S](=O)(=O)c6c5	A1AN3	7-[(1r)-1-({6-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7h-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2h)-dione
CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4OCCOc4c3)c2c1	A1AN4	4-{[(1s)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-n-ethyl-7h-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CC(C)[C@H](Nc1ncnc2OCCOc12)c3ccc4CCC[S](=O)(=O)c4c3	A1AN5	7-{(1s)-1-[(6,7-dihydro[1,4]dioxino[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2h)-dione
CC1=NNC(=C2CC[C@H](CCC[C@@H]12)OC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O)c3ccc(CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O)cc3	A1AN7	(7s,10ar)-1-methyl-4-{4-[(5r)-1,1,5-trihydroxy-4,4-dimethyl-1,6,10,15-tetraoxo-2-oxa-7,11,14-triaza-1lambda~5~-phosphahexadecan-16-yl]phenyl}-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl [(5r)-1,1,5-trihydroxy-4,4-dimethyl-1,6,10-trioxo-2-oxa-7,11-diaza-1lambda~5~-phosphatridecan-13-yl]carbamate (non-preferred name)
N[C@@H]1CCN(C1)C[C@H](O)COc2ccc(Cl)c(Cl)c2	A1AN8	(2s)-1-[(3r)-3-aminopyrrolidin-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol
CN1C=Nc2ccc(Nc3c(F)ccc(N[S](=O)(=O)CCCF)c3Cl)c(C)c2C1=O	A1AN9	n-{2-chloro-3-[(3,5-dimethyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-fluorophenyl}-3-fluoropropane-1-sulfonamide
Cn1cc(N)c(n1)C(=O)NC2CCC2	A1ANA	4-amino-n-cyclobutyl-1-methyl-1h-pyrazole-3-carboxamide
Cc1cc(C)c(NC(=O)CO)c(C)c1	A1ANB	2-hydroxy-n-(2,4,6-trimethylphenyl)acetamide
CCN(CC)C(=O)c1ccc(N)cc1	A1ANC	4-amino-n,n-diethylbenzamide
CN(C)C(=O)COc1ccccc1C	A1AND	n,n-dimethyl-2-(2-methylphenoxy)acetamide
Oc1oc(nn1)c2ccccc2	A1ANE	5-phenyl-1,3,4-oxadiazol-2-ol
Clc1ccccc1C(=O)CN2CCCC2	A1ANF	1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one
Fc1ccc(C[C@@H]2CCCNC2)cc1	A1ANG	(3r)-3-[(4-fluorophenyl)methyl]piperidine
N#Cc1cocn1	A1ANH	1,3-oxazole-4-carbonitrile
CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4nc(NC(C)=O)sc4c3)c2c1	A1ANI	4-{[(1s)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino}-n-ethyl-7h-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cccc(CN4CCN(CC4)C(C)=O)c3)c5ccc6CCC[S](=O)(=O)c6c5	A1ANJ	7-[(1s)-1-{[(6m)-6-{3-[(4-acetylpiperazin-1-yl)methyl]phenyl}-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2h)-dione
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccn4cnnc4c3)c5ccc6CCC[S](=O)(=O)c6c5	A1ANK	7-[(1s)-2-methyl-1-({(6m)-6-[(4r)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7h-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2h)-dione
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccc(cc3)[S](=O)(=O)NCCO)c4ccc5CCC[S](=O)(=O)c5c4	A1ANL	4-(4-{[(1s)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7h-pyrrolo[2,3-d]pyrimidin-6-yl)-n-(2-hydroxyethyl)benzene-1-sulfonamide
C[C@@H]1CN(C[C@H](C)N1C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCNC(=O)Cn5cc(cn5)c6[nH]cc(C(=O)N[C@@H](CC(N)=O)c7ccc(F)c(Cl)c7)c6c8ccc(Cl)cc8F	A1ANM	n-{(1p)-5'-[(17-{(4p)-4-[(2p)-4-{[(1r)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1h-pyrrol-2-yl]-1h-pyrazol-1-yl}-16-oxo-3,6,9,12-tetraoxa-15-azaheptadecan-1-yl)carbamoyl]-2'-fluoro-4-[(3r,5s)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide
C[C@H]1CN(C[C@@H](C)N1C)c2ccc(cc2NC(=O)c3ccc(F)cc3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c5[nH]cc(C(=O)N[C@@H](CC(N)=O)c6ccc(F)c(Cl)c6)c5c7ccc(Cl)cc7F	A1ANN	(4p)-n-[(1r)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(25e)-1-{(1p)-6-fluoro-3'-[4-fluoro-2-(trifluoromethyl)benzamido]-4'-[(3r,5s)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-1,24-dioxo-5,8,11,14,17,20-hexaoxa-2,23-diazahexacos-25-en-26-yl]-1h-pyrrole-3-carboxamide
C[C@H](O)[C@H](NC(C)=O)[C@@H]1O[C@](C[C@H](O)[C@@H]1NC(C)=O)(OC[C@H](NC(=O)OCC=C)C(O)=O)C(O)=O	A1ANO	(2s,4s,5s,6s)-5-acetamido-6-[(1s,2s)-1-acetamido-2-hydroxypropyl]-2-[(2s)-2-carboxy-2-({[(prop-2-en-1-yl)oxy]carbonyl}amino)ethoxy]-4-hydroxyoxane-2-carboxylic acid
CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3ccc4CCC[S](=O)(=O)c4n3	A1ANP	7-{(1r)-2-methyl-1-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-3,4-dihydro-1lambda~6~-thiopyrano[2,3-b]pyridine-1,1(2h)-dione
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCC(=O)Nc5c4	A1ANQ	(4m)-1-methyl-4-(4-{[(1s)-2-methyl-1-(3-oxo-3,4-dihydro-2h-1,4-benzoxazin-6-yl)propyl]amino}-7h-pyrrolo[2,3-d]pyrimidin-6-yl)-1h-pyrazole-5-carbonitrile
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C(=O)NC3CN(C)C3)c4ccc5CCC[S](=O)(=O)c5c4	A1ANR	4-{[(1s)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-n-(1-methylazetidin-3-yl)-7h-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CN[S](=O)(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c2c1	A1ANS	4-{[(1r)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-n-methyl-7h-pyrrolo[2,3-d]pyrimidine-6-sulfonamide
CC1=CN([C@@H]2OC[C@@H](O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@H]2O)C(=O)NC1=O	A1ANT	[(3~{s},4~{r},5~{r})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccc4NC(=O)C(C)(C)c4c3)c5ccc6CCC[S](=O)(=O)c6c5	A1ANU	7-[(1r)-1-{[(6m)-6-(3,3-dimethyl-2-oxo-2,3-dihydro-1h-indol-5-yl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2h)-dione
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)[S](C)(=O)=O)c3ccc4CCC[S](=O)(=O)c4c3	A1ANV	7-[(1r)-1-{[6-(methanesulfonyl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2h)-dione
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C3=CCOC3)c4ccc5CCC[S](=O)(=O)c5c4	A1ANW	7-[(1r)-1-{[(6m)-6-(2,5-dihydrofuran-3-yl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2h)-dione
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3c[nH]nc3)c4ccc5CCC[S](=O)(=O)c5c4	A1ANX	7-[(1r)-2-methyl-1-{[(6m)-6-(1h-pyrazol-4-yl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2h)-dione
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C3=CN(C)C(=O)C=C3)c4ccc5CCC[S](=O)(=O)c5c4	A1ANY	7-[(1r)-2-methyl-1-{[(6m)-6-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2h)-dione
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccnc(OCCN(C)C)c3)c4ccc5CCC[S](=O)(=O)c5c4	A1ANZ	7-[(1r)-1-{[(6m)-6-{2-[2-(dimethylamino)ethoxy]pyridin-4-yl}-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2h)-dione
COC(=O)NCc1c2cc(F)ccc2n(Cc3cccc4ccccc34)c1C(O)=O	A1AO0	5-fluoro-3-{[(methoxycarbonyl)amino]methyl}-1-[(naphthalen-1-yl)methyl]-1h-indole-2-carboxylic acid
CC(=O)NC(C)(C)Cc1c([nH]c2cc(C)ccc12)[C@H](c3ccccc3)C4=C(O)[C@@](C)(C4=O)c5ccc(C)cc5	A1AO1	n-(1-{2-[(s)-[(3s)-2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobut-1-en-1-yl](phenyl)methyl]-6-methyl-1h-indol-3-yl}-2-methylpropan-2-yl)acetamide
C[C@@]1(C(=C([C@@H](c2ccccc2)c3ccc4ccccc4c3)C1=O)O)c5ccccc5	A1AO2	(4s)-3-hydroxy-4-methyl-2-[(s)-(naphthalen-2-yl)(phenyl)methyl]-4-phenylcyclobut-2-en-1-one
Cc1ccc2sc([C@H](c3ccccc3)C4=C(O)[C@@](C)(C4=O)c5ccccc5)c(C)c2c1	A1AO3	(4s)-2-[(r)-(3,5-dimethyl-1-benzothiophen-2-yl)(phenyl)methyl]-3-hydroxy-4-methyl-4-phenylcyclobut-2-en-1-one
Cc1c([nH]c2ccc(F)cc12)[C@H](c3ccccc3)C4=C(O)[C@@H](Cc5ccccc5)OC4=O	A1AO4	(5r)-5-benzyl-3-[(r)-(5-fluoro-3-methyl-1h-indol-2-yl)(phenyl)methyl]-4-hydroxyfuran-2(5h)-one
COCCn1c2ccccc2c(Cc3cccc4ccccc34)c1C(O)=O	A1AO5	1-(2-methoxyethyl)-3-[(naphthalen-1-yl)methyl]-1h-indole-2-carboxylic acid
COC(=O)N(C)Cc1c2ccccc2n(Cc3cccc4ccc(F)cc34)c1C(O)=O	A1AO6	1-[(7-fluoronaphthalen-1-yl)methyl]-3-{[(methoxycarbonyl)(methyl)amino]methyl}-1h-indole-2-carboxylic acid
C[S](=O)(=O)NCc1c2cc(F)ccc2n(Cc3cccc4ccccc34)c1C(O)=O	A1AO7	5-fluoro-3-[(methanesulfonamido)methyl]-1-[(naphthalen-1-yl)methyl]-1h-indole-2-carboxylic acid
CN(C)C(=O)Cc1c2cc(F)ccc2n(Cc3cccc4ccccc34)c1C(O)=O	A1AO8	3-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-1-[(naphthalen-1-yl)methyl]-1h-indole-2-carboxylic acid
COC(=O)c1ccc(N[S](=O)(=O)c2sc3ccc(F)cc3c2C)c(c1)[S](C)(=O)=O	A1AO9	methyl 4-(5-fluoro-3-methyl-1-benzothiophene-2-sulfonamido)-3-(methanesulfonyl)benzoate
CC(C)[C@H](Nc1ncnc2C[C@H]3CC[C@H](N3C(C)=O)c12)c4ccc5CCC[S](=O)(=O)c5c4	A1AOA	7-[(1s)-1-{[(5r,8s)-10-acetyl-6,7,8,9-tetrahydro-5h-5,8-epiminocyclohepta[d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2h)-dione
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C(=O)N[C@@H]3CCN(C)C3)c4ccc5CCC[S](=O)(=O)c5c4	A1AOB	4-{[(1r)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-n-[(3r)-1-methylpyrrolidin-3-yl]-7h-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3)c4ccc5CCC[S](=O)(=O)c5c4	A1AOC	7-[(1s)-2-methyl-1-{[(6m)-6-(1-methyl-1h-pyrazol-4-yl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2h)-dione
CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](C[C@H]5C[N@@]3CCO5)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@]6(F)CCN(CC6)C(=O)\C=C\C(C)(C)N(C)C)c1c7cccnc7[C@H](C)OC	A1AOD	1-[(2e)-4-(dimethylamino)-4-methylpent-2-enoyl]-n-[(2r)-1-{[(2s,6s,8s,10r,14s,21m)-22-ethyl-21-{2-[(1s)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),20,23,26-tetraen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-4-fluoro-n-methylpiperidine-4-carboxamide (non-preferred name)
NC1CCN(CC1)C[C@@H](O)COc2cccc(c2)C(F)(F)F	A1AOE	(2r)-1-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
O[C@@H](CNC1[C@H]2CNC[C@H]12)COc3cc(Cl)cc(Cl)c3	A1AOF	(2s)-1-{[(1r,5r)-3-azabicyclo[3.1.0]hexan-6-yl]amino}-3-(3,5-dichlorophenoxy)propan-2-ol
CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@H](Cc5cccc3c5)NC(=O)[C@H](C(C)C)N(C)C(C)=O)c1c6cccnc6[C@H](C)OC	A1AOG	(2r)-n-[(1p,8s,10s,14s,21m)-22-ethyl-21-{2-[(1r)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methyl-2-(n-methylacetamido)butanamide (non-preferred name)
CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@H](Cc5scc3n5)NC(=O)[C@H](C(C)C)N(C)C(C)=O)c1c6cccnc6[C@H](C)OC	A1AOH	(2r)-n-[(1p,7s,9s,13r,20m)-21-ethyl-20-{2-[(1s)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methyl-2-(n-methylacetamido)butanamide (non-preferred name)
CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@H](Cc5scc3n5)NC(=O)[C@H](C(C)C)N(C)C(=O)N6C[C@@H](C6)OC)c1c7cccnc7[C@H](C)OC	A1AOI	n-[(2r)-1-{[(1p,7s,9s,13r,20m)-21-ethyl-20-{2-[(1s)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino}-3-methyl-1-oxobutan-2-yl]-3-methoxy-n-methylazetidine-1-carboxamide (non-preferred name)
CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@H](Cc5scc3n5)NC(=O)[C@H]6C[C@@H]6C)c1c7cccnc7[C@H](C)OC	A1AOJ	(1s,2r)-n-[(1p,7s,9s,13s,20m)-21-ethyl-20-{2-[(1s)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (non-preferred name)
CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@H](Cc5cc(O)cc3c5)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]6CCN(C6)C(=O)CC)c1c7ccccc7CCOC	A1AOK	(3r)-n-[(2s)-1-{[(1m,8r,10s,14s,21m)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-n-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name)
CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](Cc5cc(O)cc3c5)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]6CCN(C6)C(=O)CC)c1c7cccnc7[C@H](C)OC	A1AOL	(3r)-n-[(2s)-1-{[(1m,8r,10r,14s,21m)-22-ethyl-4-hydroxy-21-{2-[(1r)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-n-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name)
CC(C)[C@H](N(C)C(=O)C1CN(C1)C(C)=O)C(=O)N[C@H]2Cc3cc(O)cc(c3)c4ccc5c(cn(CC(C)(C)COC(=O)[C@@H]6CCC[N@@](N6)C2=O)c5c4)C#N	A1AOM	1-acetyl-n-[(2s)-1-{[(1m,8s,10r,14s,20s)-22-cyano-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,20,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,21,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-n-methylazetidine-3-carboxamide (non-preferred name)
O[C@H](COc1ccc(Cl)c(Cl)c1)CN2CCC(CC2)Nc3nccc(n3)C(F)(F)F	A1AON	(2s)-1-(3,4-dichlorophenoxy)-3-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)propan-2-ol
Cc1cccc2cccc(Cn3c(cc4ccccc34)C(O)=O)c12	A1AOO	1-[(8-methylnaphthalen-1-yl)methyl]-1h-indole-2-carboxylic acid
Cc1c2cc(F)ccc2sc1[S](=O)(=O)Nc3ccc(cc3[S](C)(=O)=O)c4ccncc4	A1AOP	5-fluoro-n-[2-(methanesulfonyl)-4-(pyridin-4-yl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CN(C)C(=O)Cc1c2ccccc2n(Cc3csc4ccc(F)cc34)c1C(O)=O	A1AOQ	3-[2-(dimethylamino)-2-oxoethyl]-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-1h-indole-2-carboxylic acid
CC(=O)NCCc1c([nH]c2cc(F)ccc12)[C@H](c3ccccc3)C4=C(O)[C@](C)(OC4=O)c5ccccc5	A1AOS	n-(2-{6-fluoro-2-[(r)-[(5r)-4-hydroxy-5-methyl-2-oxo-5-phenyl-2,5-dihydrofuran-3-yl](phenyl)methyl]-1h-indol-3-yl}ethyl)acetamide
CCOC(=O)N(C)Cc1c2cc(F)ccc2n(Cc3cccc4ccccc34)c1C(O)=O	A1AOT	3-{[(ethoxycarbonyl)(methyl)amino]methyl}-5-fluoro-1-[(naphthalen-1-yl)methyl]-1h-indole-2-carboxylic acid
OC(=O)c1cc2ccccc2n1Cc3cccc4ccc(F)cc34	A1AOU	1-[(7-fluoronaphthalen-1-yl)methyl]-1h-indole-2-carboxylic acid
CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](Cc5cccc3c5)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]6CCN(C6)C(=O)\C=C\C(C)(C)N(C)C)c1c7cccnc7[C@H](C)OC	A1AOV	(3r)-1-[(2e)-4-(dimethylamino)-4-methylpent-2-enoyl]-n-[(2s)-1-{[(1p,8r,10r,14s,21m)-22-ethyl-21-{2-[(1r)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-n-methylpyrrolidine-3-carboxamide (non-preferred name)
COc1ccc(cc1OC2CCN(C)CC2)C(=O)NCc3onc(c3)C(C)C	A1AOW	4-methoxy-3-[(1-methylpiperidin-4-yl)oxy]-n-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}benzamide
CCc1ccc2c(CCNC(C)=O)c([nH]c2c1)[C@H](c3ccccc3)C4=C(O)[C@H](CC4=O)c5ccccc5	A1AOX	n-(2-{6-ethyl-2-[(r)-[(3r)-2-hydroxy-5-oxo-3-phenylcyclopent-1-en-1-yl](phenyl)methyl]-1h-indol-3-yl}ethyl)acetamide
Cc1c2cc(F)ccc2sc1[S](=O)(=O)Nc3ccc(cc3C(F)(F)F)c4ccncc4	A1AOY	5-fluoro-3-methyl-n-[4-(pyridin-4-yl)-2-(trifluoromethyl)phenyl]-1-benzothiophene-2-sulfonamide
CC(C)[C@H]1NC(=O)C(=C1O)[C@@H](c2ccccc2)c3[nH]c4ccc(F)cc4c3C(C)C	A1AOZ	(5s)-3-[(s)-[5-fluoro-3-(propan-2-yl)-1h-indol-2-yl](phenyl)methyl]-4-hydroxy-5-(propan-2-yl)-1,5-dihydro-2h-pyrrol-2-one
COCCN1C(=O)c2ccccc2Sc3cc(NC(=O)c4cocc4)ccc13	A1AP0	n-[10-(2-methoxyethyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-7-yl]furan-3-carboxamide
N[C@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O	A1AP1	o-phosphono-d-tyrosine
O=C1CC[C@@H](CN1)NC(=O)c2cscn2	A1AP2	n-[(3s)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide
CCc1onc(CN2C=CC=CC2=O)n1	A1AP3	1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyridin-2(1h)-one
O=C1NCCN[C@@H]1CC2CCCCC2	A1AP4	(3s)-3-(cyclohexylmethyl)piperazin-2-one
CCOc1ncccc1C(=O)N(C)C	A1AP5	2-ethoxy-n,n-dimethylpyridine-3-carboxamide
CN(C)C(=O)CNC(=O)c1scnc1C	A1AP6	n-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide
Cc1cn[nH]c1c2ccncc2	A1AP7	4-(4-methyl-1h-pyrazol-5-yl)pyridine
C[C@H](O)Cn1ccnc1C	A1AP8	(2s)-1-(2-methyl-1h-imidazol-1-yl)propan-2-ol
O=C1NC(=O)[C@@]2(CCCNC2)N1	A1AP9	(5s)-1,3,7-triazaspiro[4.5]decane-2,4-dione
CC(C)c1scc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc3ccccc3)NC(=O)OCc4scnc4)Cc5ccccc5)n1	A1APA	cobicistat
OC[C@H]1O[C@@H](O)[C@H](O[S](O)(=O)=O)[C@@H](O)[C@H]1O	A1APB	2-o-sulfo-beta-d-galactopyranose
O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O	A1APC	6-o-sulfo-alpha-d-galactopyranose
O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O	A1APD	2,6-di-o-sulfo-alpha-d-galactopyranose
CC(=O)N[C@H]1[C@H](CO[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)OCc4c(O)c(C)ncc4CO[P](O)(O)=O	A1APE	(2r,3r,4r,5r)-3,4-diacetamido-5-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methoxy)oxan-2-yl [(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
Cn1cc(cn1)c2cnc(N)c(c2)C(=O)N[C@H]3CCC[C@@H]3OCc4ccc(cc4)c5ccc(cc5)C(C)(C)N6CCN(CC6)CC=O	A1APF	(5p)-2-amino-5-(1-methyl-1h-pyrazol-4-yl)-n-{(1r,2s)-2-[(4'-{2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl}[1,1'-biphenyl]-4-yl)methoxy]cyclopentyl}pyridine-3-carboxamide
Cn1cc(Nc2ncc(nc2C(N)=O)C3CN(C3)C(=O)Nc4ccc(cc4)c5ccccc5)cn1	A1APG	6-{1-[([1,1'-biphenyl]-4-yl)carbamoyl]azetidin-3-yl}-3-[(1-methyl-1h-pyrazol-4-yl)amino]pyrazine-2-carboxamide
Cn1cc(Nc2ncc(nc2C(N)=O)C3CN(C3)c4oc5cc(OCCC(C)(C)O)ccc5n4)cn1	A1APH	6-{1-[6-(3-hydroxy-3-methylbutoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl}-3-[(1-methyl-1h-pyrazol-4-yl)amino]pyrazine-2-carboxamide
COCCNC(=O)/C=C/c1[nH]cc(C(=O)N[C@@H](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F	A1API	(4p)-n-[(1s)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1e)-3-[(2-methoxyethyl)amino]-3-oxoprop-1-en-1-yl}-1h-pyrrole-3-carboxamide
Cn1cc(cn1)c2[nH]cc(C(=O)N[C@@H](CC(N)=O)c3ccc(F)c(Cl)c3)c2c4ccc(Cl)cc4F	A1APJ	(4p)-n-[(1s)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methyl-1h-pyrazol-4-yl)-1h-pyrrole-3-carboxamide
COCOc1ccc(c(Cl)c1)c2scc(CC(=O)NCC(O)=O)n2	A1APK	n-({2-[2-chloro-4-(methoxymethoxy)phenyl]-1,3-thiazol-4-yl}acetyl)glycine
C[C@H]1COC[C@@H]1OC(=O)Nc2cc3cc(c(F)c(N)c3cn2)c4cnc5OCCNc5c4C	A1APL	(3r,4s)-4-methyloxolan-3-yl [(6p)-8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1h-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
C[C@](N)(Cc1ccccc1)C(O)=O	A1APM	alpha-methyl-l-phenylalanine
Brc1ccccc1C(=O)Nc2cc3OCCOc3cc2C(=O)c4ccccc4	A1APN	n-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-bromobenzamide
Cc1ccncc1c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2	A1APO	(1s,2s)-n-[(6p)-8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(O)=O	A1APP	cefadroxil
CNC(=O)c1n2C3CC(C3)c4ccc(cc4c2nc1C(N)=O)C#C[C@]5(O)CCN(C)C5=O	A1APQ	(4s,5r,7r,11ap)-10-{[(3r)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl}-n~3~-methyl-6,7-dihydro-5h-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide
CN1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)c5cncc(N)c5C)nn2CC1=O	A1APR	(9s)-2-{[(6p)-8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl]amino}-6-methyl-5,6-dihydro-4h-pyrazolo[1,5-d][1,4]diazepin-7(8h)-one
OC(=O)CNC(=O)Cc1csc(n1)c2ccc3ccccc3c2	A1APS	n-{[2-(naphthalen-2-yl)-1,3-thiazol-4-yl]acetyl}glycine
COCCOc1cccc2ccc(cc12)c3scc(CC(=O)NCC(O)=O)n3	A1APT	n-({2-[8-(2-methoxyethoxy)naphthalen-2-yl]-1,3-thiazol-4-yl}acetyl)glycine
CNC(=O)[C@H](Cc1ccc(C)c(OC)c1)NC(=O)CSc2ccc3ccccc3c2c4cncc(OCc5ccccc5)c4	A1APU	nalpha-[({(1m)-1-[5-(benzyloxy)pyridin-3-yl]naphthalen-2-yl}sulfanyl)acetyl]-3-methoxy-n,4-dimethyl-l-phenylalaninamide
Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC=C	A1APV	naloxone
OC(=O)c1ccc(cc1)N=Nc2ccccc2	A1APX	4-[(e)-phenyldiazenyl]benzoic acid
C[S](=O)(=O)N1CC2(C1)C(=O)N(Cc3nc4cc(Cl)ccc4n3CCCC(F)(F)F)c5ccccc25	A1APZ	1'-{[5-chloro-1-(4,4,4-trifluorobutyl)-1h-1,3-benzimidazol-2-yl]methyl}-1-(methanesulfonyl)spiro[azetidine-3,3'-indol]-2'(1'h)-one
Cn1ccnc1C(=O)c2ccc(NC(=O)C[C@H](C(O)=O)c3ccc(cc3)C(F)(F)F)cc2	A1AQ0	(2s)-4-[4-(1-methyl-1h-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid
N[C@@H]1c2ccccc2CC13CCN(CC3)c4ncc(Sc5ccnc(N)c5Cl)nn4	A1AQ1	(1s)-1'-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]-1,2,4-triazin-3-yl}-1,3-dihydrospiro[indene-2,4'-piperidin]-1-amine
CCC(=O)N(Cc1cccc(CO)c1)C2CCN(CC2)CCc3ccccc3	A1AQ2	n-{[3-(hydroxymethyl)phenyl]methyl}-n-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CC(C)(C)O[C@@H]1C[C@H](N(C1)C(=O)OCc2ccccc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O	A1AQ3	benzyl (2s,4s)-4-tert-butoxy-2-({(2r)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)pyrrolidine-1-carboxylate
N[C@H](Cc1ccc(cc1)c2ccccc2)C(O)=O	A1AQ4	4-phenyl-d-phenylalanine
C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(NC(=O)C(=O)c4ccccc4)c3C)/C2=C1)c5ccccc5	A1AQ5	(3z)-3-{[3,5-dimethyl-4-(2-oxo-2-phenylacetamido)-1h-pyrrol-2-yl]methylidene}-2-oxo-n-[(1r)-1-phenylethyl]-3,7-dihydro-2h-indole-5-carboxamide
C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(NC(=O)c4occc4)c3C)/C2=C1)c5ccc(F)cc5	A1AQ6	(3z)-n-[(1r)-1-(4-fluorophenyl)ethyl]-3-({4-[(furan-2-carbonyl)amino]-3,5-dimethyl-1h-pyrrol-2-yl}methylidene)-2-oxo-3,7-dihydro-2h-indole-5-carboxamide
C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(NC(=O)c4cocc4)c3C)/C2=C1)c5ccc(F)cc5	A1AQ7	(3z)-n-[(1r)-1-(4-fluorophenyl)ethyl]-3-({4-[(furan-3-carbonyl)amino]-3,5-dimethyl-1h-pyrrol-2-yl}methylidene)-2-oxo-3,7-dihydro-2h-indole-5-carboxamide
C[C@@H](NC(=O)c1ccc2NC(=O)C(=C/c3[nH]c(C)c(NC(=O)[C@@H]4CCC(=O)O4)c3C)\c2c1)c5ccc(F)cc5	A1AQ8	(3z)-3-[(3,5-dimethyl-4-{[(2s)-5-oxooxolane-2-carbonyl]amino}-1h-pyrrol-2-yl)methylidene]-n-[(1r)-1-(4-fluorophenyl)ethyl]-2-oxo-2,3-dihydro-1h-indole-5-carboxamide
C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(NC(=O)c4n5ccccc5nc4C)c3C)/C2=C1)c6ccc(F)cc6	A1AQ9	(4s)-n-{5-[(z)-(5-{[(1r)-1-(4-fluorophenyl)ethyl]carbamoyl}-2-oxo-2,7-dihydro-3h-indol-3-ylidene)methyl]-2,4-dimethyl-1h-pyrrol-3-yl}-2-methylimidazo[1,2-a]pyridine-3-carboxamide
C[C@H]1CCCCN1C(=O)c2cnccn2	A1AQA	[(2s)-2-methylpiperidin-1-yl](pyrazin-2-yl)methanone
CC1=NN(C(=O)C1)c2cccc(N)c2	A1AQB	(2m)-2-(3-aminophenyl)-5-methyl-2,4-dihydro-3h-pyrazol-3-one
OCc1ccc2OCCc2c1	A1AQC	(2,3-dihydro-1-benzofuran-5-yl)methanol
COC(=O)[C@]1(CCNC1)Cc2ccc(F)cc2	A1AQD	methyl (3s)-3-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxylate
COC(=O)[C@@]1(CCNC1)Cc2ccc(F)cc2	A1AQE	methyl (3r)-3-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxylate
O=[S]1(=O)CC[C@H](C1)C#N	A1AQF	(3s)-1,1-dioxo-1lambda~6~-thiolane-3-carbonitrile
Fc1ccccc1C(=O)N2CCNCC2	A1AQG	(2-fluorophenyl)(piperazin-1-yl)methanone
CN1NC(=O)c2c(C)cc(C)nc12	A1AQH	1,4,6-trimethyl-1,2-dihydro-3h-pyrazolo[3,4-b]pyridin-3-one
CC(C)n1c(N)nc2ccccc12	A1AQI	1-(propan-2-yl)-1h-1,3-benzimidazol-2-amine
Oc1cccc(c1)C(=O)N2CCOCC2	A1AQJ	(3-hydroxyphenyl)(morpholin-4-yl)methanone
CCN1C(=O)N(N=C1CO)c2cc3C(=CN(C(=O)c3cc2F)c4ccccc4C)C(C)C	A1AQK	(2p,6p)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)isoquinolin-1(2h)-one
CCN1C(=O)N(N=C1CO)c2cc3C(=CN(C(=O)c3cc2F)c4ccccc4C)[C@@H](C)C(F)(F)F	A1AQL	(2p,6p)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-[(2r)-1,1,1-trifluoropropan-2-yl]isoquinolin-1(2h)-one
CCN1C(=NN(C1=O)c2cc3C(=CN(C(=O)c3cc2F)c4c(F)cccc4Cl)C(C)C)CO	A1AQM	(2m,6p)-2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl]-7-fluoro-4-(propan-2-yl)isoquinolin-1(2h)-one
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CO)[C@@H](O[P](O)(S)=O)[C@H]3O	A1AQN	9-{3-o-[(s)-thiophosphono]-alpha-l-lyxofuranosyl}-9h-purin-6-amine
NOC[C@@H]1CCNC1	A1AQO	o-{[(3r)-pyrrolidin-3-yl]methyl}hydroxylamine
NOC[C@H]1CCNC1	A1AQP	o-{[(3s)-pyrrolidin-3-yl]methyl}hydroxylamine
CC(C)(C)[C@H](NC(=O)c1sc2ccc(cc2c1)C(F)(F)[P](O)(O)=O)C(=O)N3C[C@H](C[C@H]3C(=O)N4CCO[C@@H](C4)c5ccccc5)OCCCCCC#Cc6cccc7C(=O)N(Cc67)[C@@H]8CCC(=O)NC8=O	A1AQQ	[(2-{[(2s)-1-{(2s,4s)-4-[(7-{2-[(3r)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1h-isoindol-4-yl}hept-6-yn-1-yl)oxy]-2-[(2r)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl}-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}-1-benzothiophen-5-yl)di(fluoro)methyl]phosphonic acid
CC(C)=C[C@H]1[C@H](C(=O)Nc2ccc(c(Br)n2)c3ncccn3)C1(C)C	A1AQR	(1s,3s)-n-[6-bromo-5-(pyrimidin-2-yl)pyridin-2-yl]-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxamide
CC(=O)Nc1ccc(Sc2ccc3nnc(N)n3n2)cc1	A1AQS	n-(4-{[(4s)-3-amino[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}phenyl)acetamide
N[S](=O)(=O)c1ccc(CCNC=S)cc1	A1AQT	n-[2-(4-sulfamoylphenyl)ethyl]methanethioamide
C[S](=O)(=O)Nc1ccc(CNC=S)cc1	A1AQU	n-{[4-(methanesulfonamido)phenyl]methyl}methanethioamide
OC1(O)C2(Cl)[C@]3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)[C@]3(Cl)C1(Cl)[C@@]5(Cl)[C@@]24Cl	A1AQV	chlordecone
Cc1ncc(CO[P](O)(O)=O)c(C=NCC(O)=O)c1O	A1AQW	(e)-n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)glycine
CNC(=O)c1cc(F)c(c(F)c1)c2nc3cc(C)ccn3c2C[C@H]4CN(CCO4)C(=O)OC	A1AQX	camlipixant
CN1C=Nc2ccc(Nc3c(F)ccc(N[S](=O)(=O)N4CC(F)C4)c3Cl)c(Cl)c2C1=O	A1AQY	n-{(1r,2p)-6-chloro-5-[(5-chloro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-fluorocyclohexa-2,3,5-trien-1-yl}-3-fluoroazetidine-1-sulfonamide
CO[C@@]1(C)[C@H](O)C(=O)C(=C2NC(=O)c3c(C)cc(O)c(C)c3O[C@H]12)C	A1AQZ	(5as,6s,7s)-3,7-dihydroxy-6-methoxy-1,4,6,9-tetramethyl-6,7-dihydrodibenzo[b,f][1,4]oxazepine-8,11(5ah,10h)-dione
Cn1ccnc1C(=O)c2ccc(NC(=O)C[C@@H](C(O)=O)c3ccc(cc3)C(F)(F)F)cc2	A1AR0	(2r)-4-[4-(1-methyl-1h-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)COC(C)=O)C(O)=O)C(O)=O	A1AR1	5-acetamido-8-o-(5-acetamido-9-o-acetyl-3,5-dideoxy-d-glycero-alpha-d-galacto-non-2-ulopyranonosyl)-3,5-dideoxy-d-glycero-alpha-d-galacto-non-2-ulopyranosonic acid
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(C)=O)(O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)C(O)=O)(O[C@H]1[C@H](O)[C@H](O)COC(C)=O)C(O)=O	A1AR2	5-acetamido-9-o-acetyl-3,5-dideoxy-d-glycero-alpha-d-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-d-glycero-alpha-d-galacto-non-2-ulopyranonosyl-(2->3)-beta-d-galactopyranose
C=Cc1cccnc1	A1AR3	3-ethenylpyridine
OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2CC3(CCC3)CN2C(=O)OCc4ccccc4	A1AR4	benzyl (7s)-7-({(2r)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6-azaspiro[3.4]octane-6-carboxylate
ClC(Cl)C(=O)N(c1ccccc1)c2cncc(Cl)c2	A1AR5	2,2-dichloro-n-(5-chloropyridin-3-yl)-n-phenylacetamide
CC(C)(C)[C@@H](NC(=O)C(F)(F)F)C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@H](CN)C[C@@H]3CCNC3=O	A1AR6	(3s)-n-{(2s)-1-amino-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[(2r)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide 
CC(C)(C)c1ccc(cc1)N(c2cncc(Cl)c2)C(=O)C(Cl)Cl	A1AR7	n-(4-tert-butylphenyl)-2,2-dichloro-n-(5-chloropyridin-3-yl)acetamide
COC(=O)CCC(=O)N(c1ccccc1)c2cncc(Cl)c2	A1AR8	methyl 4-[(5-chloropyridin-3-yl)(phenyl)amino]-4-oxobutanoate
FCC(=O)N(c1cccc(c1)c2cccc(Cl)c2)c3cncc(Cl)c3	A1AR9	n-[(1m)-3'-chloro[1,1'-biphenyl]-3-yl]-n-(5-chloropyridin-3-yl)-2-fluoroacetamide
C[C@@H](NC(=O)c1ccc2NC(=O)C(=C\c3[nH]c(C)c(NC(=O)[C@H]4CN(CCN4)C(=O)OC(C)(C)C)c3C)/c2c1)c5ccc(F)cc5	A1ARA	tert-butyl (3r)-3-({5-[(z)-(5-{[(1r)-1-(4-fluorophenyl)ethyl]carbamoyl}-2-oxo-1,2-dihydro-3h-indol-3-ylidene)methyl]-2,4-dimethyl-1h-pyrrol-3-yl}carbamoyl)piperazine-1-carboxylate
C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(C(=O)NC4(C)CCNCC4)c3C)/C2=C1)c5ccccc5	A1ARB	(3z)-3-({3,5-dimethyl-4-[(4-methylpiperidin-4-yl)carbamoyl]-1h-pyrrol-2-yl}methylidene)-2-oxo-n-[(1r)-1-phenylethyl]-3,7-dihydro-2h-indole-5-carboxamide
C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(C(=O)NC[C@@H](O)C4CCOCC4)c3C)/C2=C1)c5ccccc5	A1ARC	(3z)-3-[(4-{[(2s)-2-hydroxy-2-(oxan-4-yl)ethyl]carbamoyl}-3,5-dimethyl-1h-pyrrol-2-yl)methylidene]-2-oxo-n-[(1r)-1-phenylethyl]-3,7-dihydro-2h-indole-5-carboxamide
C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(C(=O)NCCN(C)C)c3C)/C2=C1)c4ccccc4	A1ARD	(3z)-3-[(4-{[2-(dimethylamino)ethyl]carbamoyl}-3,5-dimethyl-1h-pyrrol-2-yl)methylidene]-2-oxo-n-[(1r)-1-phenylethyl]-3,7-dihydro-2h-indole-5-carboxamide
COC[C@H](C)NC(=O)c1c(C)[nH]c(/C=C/2C(=O)N=C3CC=C(C=C/23)C(=O)N[C@H](C)c4ccccc4)c1C	A1ARE	(3z)-3-[(4-{[(2s)-1-methoxypropan-2-yl]carbamoyl}-3,5-dimethyl-1h-pyrrol-2-yl)methylidene]-2-oxo-n-[(1r)-1-phenylethyl]-3,7-dihydro-2h-indole-5-carboxamide
CO[C@H](C)CNC(=O)c1c(C)[nH]c(/C=C/2C(=O)N=C3CC=C(C=C/23)C(=O)N[C@H](C)c4ccccc4)c1C	A1ARF	(3z)-3-[(4-{[(2r)-2-methoxypropyl]carbamoyl}-3,5-dimethyl-1h-pyrrol-2-yl)methylidene]-2-oxo-n-[(1r)-1-phenylethyl]-3,7-dihydro-2h-indole-5-carboxamide
C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCC1CC1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O	A1ARG	o-tert-butyl-n-[(cyclopropylmethoxy)carbonyl]-l-threonyl-3-cyclohexyl-n-{(2r)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-alaninamide
C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(C)=O	A1ARH	n-[(benzyloxy)carbonyl]-o-tert-butyl-l-threonyl-3-cyclohexyl-n-{(2r)-3-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]butan-2-yl}-l-alaninamide
CC(C)OC(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	A1ARI	o-tert-butyl-n-{[(propan-2-yl)oxy]carbonyl}-l-threonyl-3-cyclohexyl-n-{(2r)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-alaninamide
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC	A1ARJ	(2r)-3-{[(s)-hydroxy{[(1r,2r,3r,4r,5s,6r)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl di[(9z)-octadec-9-enoate]
C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCC(F)(F)F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	A1ARK	o-tert-butyl-n-[(2,2,2-trifluoroethoxy)carbonyl]-l-threonyl-3-cyclohexyl-n-{(2r)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-alaninamide
Cn1ncc2c(Nc3ccccc3Cl)ncnc12	A1ARL	n-(2-chlorophenyl)-1-methyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine
C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCCNC3=O	A1ARM	n-[(benzyloxy)carbonyl]-o-tert-butyl-l-threonyl-3-cyclohexyl-n-{(2r)-1-hydroxy-3-[(3s)-2-oxopiperidin-3-yl]propan-2-yl}-l-alaninamide
CC(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C2(C)C)C(C)(C)C	A1ARN	propan-2-yl {(2r)-1-[(1r,2s,5r)-2-({(2r)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
COc1cc(ccc1NCC#Cc2cc3c(NC4CCN(C)CC4)cccc3n2CC(F)(F)F)[S](C)(=O)=O	A1ARO	2-{3-[4-(methanesulfonyl)-2-methoxyanilino]prop-1-yn-1-yl}-n-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)-1h-indol-4-amine
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](n4cc(nn4)C5CC5)C(C)(C)C)cc2	A1ARP	(4r)-1-[(2s)-2-(4-cyclopropyl-1h-1,2,3-triazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-n-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-l-prolinamide
C[C@@H](OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](C[C@@H]3CCNC3=O)[C@H](O)c4oc5ccccc5n4	A1ARR	n-[(benzyloxy)carbonyl]-o-tert-butyl-l-threonyl-n-{(1s,2r)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-cyclohexyl-l-alaninamide
C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N	A1ARS	n-[(benzyloxy)carbonyl]-o-tert-butyl-l-threonyl-3-cyclohexyl-n-{(2r)-1-imino-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-alaninamide
CC(C)(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N)C2(C)C)C(C)(C)C	A1ART	(1r,2s,5r)-3-[n-(3,3-dimethylbutanoyl)-3-methyl-l-valyl]-n-{(1e,2r)-1-imino-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
C[C@@H](OC(C)(C)C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N	A1ARU	o-tert-butyl-n-(trifluoroacetyl)-l-threonyl-3-cyclohexyl-n-{(2r)-1-imino-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-alaninamide
O[C@H](S)c1cccc2[nH]ccc12	A1ARV	(1h-indol-4-yl)methanol
SCCC(=O)N(c1cccc(c1)c2cccc(Cl)c2)c3cncc(Cl)c3	A1ARW	n-[(1m)-3'-chloro[1,1'-biphenyl]-3-yl]-n-(5-chloropyridin-3-yl)-3-sulfanylpropanamide
COC(=O)CCC(=O)N(c1cccc(c1)c2cccc(Cl)c2)c3cncc(Cl)c3	A1ARX	methyl 4-{[(1m)-3'-chloro[1,1'-biphenyl]-3-yl](5-chloropyridin-3-yl)amino}-4-oxobutanoate
O[C@H](S)C(=O)N(c1cccc(c1)c2cccc(Cl)c2)c3cncc(Cl)c3	A1ARY	(2r)-n-[(1m)-3'-chloro[1,1'-biphenyl]-3-yl]-n-(5-chloropyridin-3-yl)-2-hydroxy-2-sulfanylacetamide
CN1CCC(CC1)Nc2cccc3n(CC(F)(F)F)c(cc23)C#CCNc4ccc(nc4)C(C)(C)C#N	A1ARZ	2-methyl-2-{5-[(3-{4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)-1h-indol-2-yl}prop-2-yn-1-yl)amino]pyridin-2-yl}propanenitrile
N[C@@H](Cc1[nH]cnc1[SeH])C(O)=O	A1AS0	5-selanyl-l-histidine
CC(C)(C)[C@@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=N)c3cncc4c(F)cccc34)C2(C)C	A1AS2	(1r,2s,5r)-n-[(1r)-1-(8-fluoroisoquinolin-4-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-d-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=N)c3cncc4cccc(F)c34)C2(C)C	A1AS3	(1r,2s,5r)-n-[(1r)-1-(5-fluoroisoquinolin-4-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
OB(O)c1cccnc1C=N	A1AS4	[2-(iminomethyl)pyridin-3-yl]boronic acid
NC(=N)NCC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2	A1AS5	(3s)-1-(n-carbamimidoylglycyl)-n-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
NCc1ccc(cc1)[S](=O)(=O)Nc2ccc(cc2)c3oc4ccc(N[S](=O)(=O)c5sc(Cl)cc5)cc4n3	A1AS6	n-(2-{4-[4-(aminomethyl)benzene-1-sulfonamido]phenyl}-1,3-benzoxazol-5-yl)-5-chlorothiophene-2-sulfonamide
NC(=N)NCCN1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3	A1AS8	(3s)-1-[4-(2-carbamimidamidoethyl)piperazine-1-carbonyl]-n-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=N)c3cncc4cc(F)ccc34)C2(C)C	A1ASA	(1r,2s,5r)-n-[(1r)-1-(7-fluoroisoquinolin-4-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CC(C)C(=N)NO	A1ASB	(1z)-n-hydroxy-2-methylpropanimidamide
CCCC1=CC(=O)Oc2c1ccc(OCCN3CCN(C)CC3)c2C(=O)N4CCCc5ccccc45	A1ASC	8-(3,4-dihydroquinoline-1(2h)-carbonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4-propyl-2h-1-benzopyran-2-one
CCCC1=CC(=O)Oc2c(C(=O)N3CCCc4ccccc34)c(OC)cc(OC)c12	A1ASD	8-(3,4-dihydroquinoline-1(2h)-carbonyl)-5,7-dimethoxy-4-propyl-2h-1-benzopyran-2-one
CCCC1=CC(=O)Oc2c1ccc(OCCO)c2C(=O)N3CCCc4ccccc34	A1ASE	8-(3,4-dihydroquinoline-1(2h)-carbonyl)-7-(2-hydroxyethoxy)-4-propyl-2h-1-benzopyran-2-one
[O-][N+](=O)c1nonc1c2[nH]nc(n2)c3nonc3S	A1ASF	4-[5-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-1,2,5-oxadiazol-3-yl]-1~{h}-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thiol
CC(C)(C)[C@@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=N)c3cncc4ccccc34)C2(C)C	A1ASG	(1r,2s,5r)-n-[(1r)-2-imino-1-(isoquinolin-4-yl)ethyl]-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-d-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=N)c3cncc(F)c3)C2(C)C	A1ASH	(1r,2s,5s)-n-[(1r)-1-(5-fluoropyridin-3-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Cn1cc2cc(Cl)cc(c3cccc(c3)N(C(=O)CCl)c4cncc(Cl)c4)c2n1	A1ASI	2-chloro-n-[(3p)-3-(5-chloro-2-methyl-2h-indazol-7-yl)phenyl]-n-(5-chloropyridin-3-yl)acetamide
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=N)c3cncc(Cl)c3)C2(C)C	A1ASJ	(1r,2s,5s)-n-[(1r)-1-(5-chloropyridin-3-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CN(C)CCNC(=S)Nc1cccc(C)c1	A1ASK	n-[2-(dimethylamino)ethyl]-n'-(3-methylphenyl)thiourea
Cc1ccc(Nc2cc(C)nc3nncn23)c(C)c1	A1ASL	(4r)-n-(2,4-dimethylphenyl)-7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
O[C@@H](CNCCCCCCOCCCCc1ccccc1)c2ccc(O)c(O)c2	A1ASM	4-[(1r)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl]benzene-1,2-diol
CCCN1CC(COc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1	A1ASN	[(1'r)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)methoxy]phenyl}-1',4'-dihydro-2'h-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Oc1cccc(CN(C(=O)Nc2cc(ccc2n3ccnc3)C(F)(F)F)c4ccccc4Cl)c1	A1ASO	n-(2-chlorophenyl)-n-[(3-hydroxyphenyl)methyl]-n'-[(2p)-2-(1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)Cc3ccccc3Cl)c1	A1ASP	2-(2-chlorophenyl)-n-[(2p)-2-(1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)Nc3ccccc3CCCl)c1	A1ASQ	n-[2-(2-chloroethyl)phenyl]-n'-[(2p)-2-(1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)Nc3ccccc3Cl)c1	A1ASR	n-(2-chlorophenyl)-n'-[(2p)-2-(1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)C3CCC3)c1	A1ASS	n-[(2p)-2-(1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl]cyclobutanecarboxamide
Clc1ccccc1CCC(=O)NC[C@@H]2Cc3cccc(c4cccnc4)c3O2	A1AST	3-(2-chlorophenyl)-n-{[(2s,7m)-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
COc1ccc(cc1)c2cnnn2c3ccc(cc3)c4csc(C)n4	A1ASU	5-(4-methoxyphenyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1h-1,2,3-triazole
CC(C)(C)C(=O)Nc1cc(ccc1n2ccnc2)C(F)(F)F	A1ASV	n-[(2p)-2-(1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CN1CCN(CC1)c2nc(Nc3ccc(O)cc3)nc4ccccc24	A1ASW	4-{[4-(4-methylpiperazin-1-yl)quinazolin-2-yl]amino}phenol
C[C@H]1CN(CCCN1)c2nc(Nc3ccc(O)cc3)nc4ccccc24	A1ASX	4-({4-[(3s)-3-methyl-1,4-diazepan-1-yl]quinazolin-2-yl}amino)phenol
CC(C)N1CCN(CC1)c2nc(Nc3ccc4[nH]ccc4c3)nc5CCCCc25	A1ASY	n-(1h-indol-5-yl)-4-[4-(propan-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
N[C@H](Cc1nc[nH]c1S)C(O)=O	A1ASZ	5-sulfanyl-l-histidine
COc1ccc(cc1)C2C(=O)c3ccccc3C2=O	A1AT0	anisindione
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC\C(C)=C\C[C@]12O[C@@]1(C)C(=O)c3ccccc3C2=O	A1AT1	(1ar,7as)-1a-methyl-7a-[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C([N+]([C@@H]7CC[C@H](N7)C(O)=O)c2cc1C)C(=O)NC(=O)[NH-]6	A1AT4	(2~{s},5~{r})-5-[10-[(2~{s},3~{s},4~{r})-5-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl]-7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-5-yl]pyrrolidine-2-carboxylic acid
OC(=O)[C@@H]1Cc2ccccc2N1	A1AT6	(2s)-2,3-dihydro-1h-indole-2-carboxylic acid
Cc1ccc2[C@H](NC=Cc2c1)C(O)=O	A1AT7	(1s)-6-methyl-1,2-dihydroisoquinoline-1-carboxylic acid
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)CC(=O)c4ccccc4	A1AT8	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(3-oxo-3-phenylpropanamido)ethyl]amino}propyl)amino]butyl dihydrogen diphosphate
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)CC4(OCCO4)c5ccccc5	A1AT9	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[2-(2-phenyl-1,3-dioxolan-2-yl)acetamido]ethyl}amino)propyl]amino}butyl dihydrogen diphosphate
NC(=N)N1CCC[C@H]1C(=O)N2CCN(CC2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4ccc(Cl)c(F)c4	A1ATA	(3s)-1-[4-(5-carbamimidamidopentanoyl)piperazine-1-carbonyl]-n-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
CC(C)c1ccccc1	A1ATB	(propan-2-yl)benzene
C[C@H](Cl)c1ccccc1	A1ATC	[(1s)-1-chloroethyl]benzene
NC(=N)NCCN1CCN(CC1)C(=O)N2C[C@H](CO)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3	A1ATD	(3s,5r)-1-[4-(2-carbamimidamidoethyl)piperazine-1-carbonyl]-n-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)piperidine-3-carboxamide
NC(=N)N1CCC[C@H]1C(=O)N2CCN(CC2)C(=O)N3C[C@H](CO)C[C@@H](C3)C(=O)Nc4ccc(Cl)c(F)c4	A1ATE	(3s,5r)-1-[4-(1-carbamimidoyl-l-prolyl)piperazine-1-carbonyl]-n-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)piperidine-3-carboxamide
COCCOc1ccccc1c2nnc(Nc3ccc(CC(N)=O)cc3F)c4ccsc24	A1ATF	2-[3-fluoro-4-({(7p)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl}amino)phenyl]acetamide
CC/C=C/CC\C=C\CCCCC\C=C\C(=O)O[C@@H](COC(=O)CC/C=C/CCC\C=C\C=C/CC/C=C/CC)CO[P](O)(=O)OC[C@H](O)CO	A1ATG	(2s)-3-{[(r)-[(2r)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-2-{[(2e,9e,13e)-hexadeca-2,9,13-trienoyl]oxy}propyl (4e,9e,11z,15e)-octadeca-4,9,11,15-tetraenoate
Nc1nc2cnc(cc2c3COCc13)C(=O)N4CCOC[C@@H]4c5ccc(cc5)C(F)(F)F	A1ATH	(4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl){(3s)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl}methanone
CCc1c2NC(=CC(=O)n2nc1c3ccccc3)c4cccc(c4)C(O)=O	A1ATI	(3m)-3-[(8r)-3-ethyl-7-oxo-2-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid
OC(=O)c1ccc(cc1)c2nc(c3sccn23)c4ccccc4Cl	A1ATJ	4-[(4r,7p)-7-(2-chlorophenyl)imidazo[5,1-b][1,3]thiazol-5-yl]benzoic acid
N[C@@H](CCCNC(N)=N)C(=O)N1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3	A1ATK	(3s)-1-(4-l-arginylpiperazine-1-carbonyl)-n-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(O)=O	A1ATL	losartan carboxylic acid
N[C@H]1CNC1=O	A1ATO	(3s)-3-aminoazetidin-2-one
CN1CCC[C@@H](NCCc2nsc3ccccc23)c4ccccc14	A1ATP	(5r)-n-[2-(1,2-benzothiazol-3-yl)ethyl]-1-methyl-2,3,4,5-tetrahydro-1h-1-benzazepin-5-amine
O=C/1N=C(N[S](=O)(=O)c2cccc3ccccc23)SC/1=C/c4ccccc4Oc5ccccc5	A1ATQ	~{n}-[4-oxidanylidene-5-[(2-phenoxyphenyl)methylidene]-1,3-thiazol-2-yl]naphthalene-1-sulfonamide
O=C/1N=C(N[S](=O)(=O)c2ccc3ccccc3c2)SC/1=C/c4ccccc4Oc5ccccc5	A1ATR	n-{(5z)-4-oxo-5-[(2-phenoxyphenyl)methylidene]-4,5-dihydro-1,3-thiazol-2-yl}naphthalene-2-sulfonamide
Cn1ccc(n1)[C@@H]2C[C@H](C2)N(c3cc(F)c(NC(=O)C4=CC=NN(C4=O)c5ccc(F)cn5)cc3F)c6nccn7nccc67	A1ATS	n-(2,5-difluoro-4-{[(1s,3s)-3-(1-methyl-1h-pyrazol-3-yl)cyclobutyl][(8r)-pyrazolo[1,5-a]pyrazin-4-yl]amino}phenyl)-2-(5-fluoropyridin-2-yl)-3-oxo-2,3-dihydropyridazine-4-carboxamide
COCC#Cc1[nH]cc(C(=O)N[C@@H](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F	A1ATT	(4p)-n-[(1s)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(3-methoxyprop-1-yn-1-yl)-1h-pyrrole-3-carboxamide
CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2	A1ATU	torasemide
CC(=O)Nc1ccc(COc2ccc(O[S](O)(O)F)cc2)cc1	A1ATV	n-{4-[(4-{[fluorodi(hydroxy)-lambda~4~-sulfanyl]oxy}phenoxy)methyl]phenyl}acetamide
C[S](=O)(=O)Nc1ncn(n1)c2cc(F)c(COc3ccc(O[S](O)(O)F)cc3)c(F)c2	A1ATW	n-(1-{3,5-difluoro-4-[(4-{[fluorodi(hydroxy)-lambda~4~-sulfanyl]oxy}phenoxy)methyl]phenyl}-1h-1,2,4-triazol-3-yl)methanesulfonamide
C[C@@H](NCCc1nsc2ccccc12)c3cccc4OCOc34	A1ATX	(1r)-1-(2h-1,3-benzodioxol-4-yl)-n-[2-(1,2-benzothiazol-3-yl)ethyl]ethan-1-amine
OC(=O)[C@@H](Nc1ccc2OC(=O)Nc2c1)c3ccccc3OCc4cc(ccc4Cl)c5ccccc5	A1ATZ	(2s)-{2-[(4-chloro[1,1'-biphenyl]-3-yl)methoxy]phenyl}[(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)amino]acetic acid
OC(=O)[C@@H](CNC(=O)[C@@H]1C[C@@H]2CC[C@H]1C23CC3)Oc4ccccc4	A1AU0	(2r)-2-phenoxy-3-{[(1s,2s,4s)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino}propanoic acid
Oc1c(Cl)cc(Cl)cc1[S](=O)(=O)Nc2ccc(F)c3cnccc23	A1AU1	3,5-dichloro-n-(8-fluoroisoquinolin-5-yl)-2-hydroxybenzene-1-sulfonamide
CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H]2COC(C)(C)O[C@@H]12	A1AU2	(4ar,5s,6s,8r,8as)-6-(hydroxymethyl)-8-methoxy-2,2-dimethylhexahydro-2h-pyrano[3,4-d][1,3]dioxin-5-ol
COCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2[C@@H]1C	A1AU3	1-[(1s)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl]-2-methoxyethan-1-one
Cc1cccnc1c2ccnc3n2ncc3C4CCCCC4	A1AU4	(7p,8s)-3-cyclohexyl-7-(3-methylpyridin-2-yl)pyrazolo[1,5-a]pyrimidine
CC(=O)N1CCc2c(N[S](=O)(=O)c3cccc(Cl)c3O)cccc12	A1AU5	n-(1-acetyl-2,3-dihydro-1h-indol-4-yl)-3-chloro-2-hydroxybenzene-1-sulfonamide
CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)C(CO)CO	A1AU6	n-[(2s)-3-hydroxy-1-{[(4s)-1-hydroxy-2-(hydroxymethyl)-6-methyl-3-oxoheptan-4-yl]amino}-1-oxopropan-2-yl]butanamide
COc1cc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2OCCCF)n1	A1AU7	2-(3-fluoropropoxy)-n-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]benzene-1-sulfonamide
CC(=O)NCCO	A1AU8	n-(2-hydroxyethyl)acetamide
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)CCCC(=O)c4ccccc4	A1AUA	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(5-oxo-5-phenylpentanamido)ethyl]amino}propyl)amino]butyl dihydrogen diphosphate
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)CSCc4cc(on4)c5ccccc5	A1AUB	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (14r)-14-hydroxy-15,15-dimethyl-4,9,13-trioxo-1-(5-phenyl-1,2-oxazol-3-yl)-2-thia-5,8,12-triazahexadecan-16-yl dihydrogen diphosphate
COc1nc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2OCCCl)n1	A1AUE	2-(2-chloroethoxy)-n-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzene-1-sulfonamide
C[C@H](Nc1ccc2ncc(CO)cc2c1)C(=O)Nc3ccc(Cl)c(c3)N4CCOCC4	A1AUF	n-[4-chloro-3-(morpholin-4-yl)phenyl]-n~2~-[3-(hydroxymethyl)quinolin-6-yl]-l-alaninamide
N[C@@H](CCC=O)C(O)=O	A1AUG	5-oxo-l-norvaline
COc1cc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2OCCF)n1	A1AUH	2-(2-fluoroethoxy)-n-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]benzene-1-sulfonamide
COc1cc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2OCCCl)n1	A1AUL	2-(2-chloroethoxy)-n-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]benzene-1-sulfonamide
CC(=O)N1c2ccccc2NC(=O)C13CCCC3	A1AUM	1'-acetyl-1',4'-dihydro-3'h-spiro[cyclopentane-1,2'-quinoxalin]-3'-one
Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCc4ccc(CN5CCC(CC5)Oc6ccc7N(C(=O)CCl)C8(CCCC8)C(=O)Nc7c6)cc4)N=C(c9ccc(Cl)cc9)c2c1C	A1AUO	n-({4-[(4-{[1'-(chloroacetyl)-3'-oxo-3',4'-dihydro-1'h-spiro[cyclopentane-1,2'-quinoxalin]-6'-yl]oxy}piperidin-1-yl)methyl]phenyl}methyl)-2-[(6s,10p)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide
N[S](=O)(=O)c1c(ccc(c2ccc(cc2)C3CCNCC3)c1c4[nH]nnn4)[S](=O)(=O)C5CCNCC5	A1AUQ	(2m)-4-(piperidine-4-sulfonyl)-4'-(piperidin-4-yl)-2-(1h-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)n2cc(CO)nn2	A1AUS	4-(hydroxymethyl)-1-beta-l-mannopyranosyl-1h-1,2,3-triazole
Cc1sc2cc(N[S](=O)(=O)c3cccc(Cl)c3O)c(Cl)cc2n1	A1AUT	3-chloro-n-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-hydroxybenzene-1-sulfonamide
Fc1ccc2[nH]cc(C3CCN(CC3)C(=O)[C@@H]4CCNC(=O)C4)c2c1	A1AUU	(4r)-4-[4-(5-fluoro-1h-indol-3-yl)piperidine-1-carbonyl]piperidin-2-one
Cc1nc2nc(nn2c(O)c1N[S](=O)(=O)c3ccc(cc3)C4CCCCC4)C5CC5	A1AUV	4-cyclohexyl-n-[(8r)-2-cyclopropyl-7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzene-1-sulfonamide
N[C@H](C=O)[C@H](O)O[S](=O)(=O)O[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	A1AUW	2-o-{[(1r,2r)-2-amino-1-hydroxy-3-oxopropoxy]sulfonyl}-beta-d-galactopyranose
OC(=O)[C@H]1C[C@H](n2ncc(C(=O)Nc3ccccc3F)c2N1)c4ccccc4F	A1AUX	(5r,7s,8r)-7-(2-fluorophenyl)-3-[(2-fluorophenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
FC1(F)CCC(CC1)c2cnn3ccc(nc23)c4ncccn4	A1AUY	(8s)-3-(4,4-difluorocyclohexyl)-5-(pyrimidin-2-yl)pyrazolo[1,5-a]pyrimidine
CC1=C(C(=O)NO1)[S](=O)(=O)Nc2cccc(c2)c3nnsc3Cl	A1AUZ	n-[(3m)-3-(5-chloro-1,2,3-thiadiazol-4-yl)phenyl]-5-methyl-3-oxo-2,3-dihydro-1,2-oxazole-4-sulfonamide
CC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC3)c4cc(cc(Cl)n4)C(F)(F)F	A1AV0	1-(5-{4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1h-indol-1-yl)ethan-1-one
CN(Cc1cc(on1)C2CC2)C(=O)c3cc(cc(c3)c4ccc5OCCc5c4)N=[N+]=[N-]	A1AV1	(5p)-3-azido-n-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-n-methylbenzamide
C[C@@H](Oc1ccc2[nH]nc(c3ccc(nc3)N4CC5(C4)CN(C5)[S](C)(=O)=O)c2c1)c6c(Cl)cncc6Cl	A1AV2	(3p)-5-[(1r)-1-(3,5-dichloropyridin-4-yl)ethoxy]-3-{6-[6-(methanesulfonyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyridin-3-yl}-1h-indazole
CC(C)C[C@H](NC(=O)c1[nH]c2ccccc2c1)C(=O)N[C@H](CO)CC3=CC=CNC3=O	A1AV3	n-[(2s)-1-{[(2s)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-1h-indole-2-carboxamide
Cn1cc(cn1)n2ncc3cc(Cl)c(cc23)C4CC[NH+](CC4)C5COC5	A1AV4	(1s,4r)-4-[(1p)-5-chloro-1-(1-methyl-1h-pyrazol-4-yl)-1h-indazol-6-yl]-1-(oxetan-3-yl)piperidin-1-ium
COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)Cc3cocn3	A1AV5	n-[(2s)-1-{[(2s)-1-hydroxy-3-(1,3-oxazol-4-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1h-indole-2-carboxamide
COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(N)=O	A1AV6	n-[(2s)-1-amino-4-methyl-1-oxopentan-2-yl]-4-methoxy-1h-indole-2-carboxamide
COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CC3=CC=CNC3=O	A1AV7	n-[(2s)-1-{[(2s)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1h-indole-2-carboxamide
OC(=O)CNCC=C	A1AV8	n-(prop-2-en-1-yl)glycine
CC1=C(CC(=O)N2CCC[C@@H]2C(O)=O)C(=O)Oc3c(C)c4occ(c5ccc(Cl)cc5)c4cc13	A1AV9	targocil-ii
CC(=O)N[C@@H](CO)C[C@H](O)[C@H](O)CO	A1AVA	2-acetamido-2,3-dideoxy-d-ribo-hexitol
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(/C)=C/Cc1c(C)c(O)c2ccccc2c1O	A1AVC	vitamin k1 hydroquinone
C[Rh]([n+]1cccc2cccc(N)c12)C3(C)C(=C(C)C(=C3C)C)C	A1AVD	rh(pentamethylcyclopentadiene)(8-aminoquinoline)cl
CCN(C(C)C)C(=O)c1cc(F)ccc1Oc2nncnc2N3CC4(CCN(CC4)CC5(C)CC5)C3	A1AVE	n-ethyl-5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]-n-(propan-2-yl)benzamide
CC1(CC1)CN2CCC3(CC2)CN(C3)c4ncnnc4Oc5ccc(F)cc5CN6[C@@H]7C[C@@H]7CC6=O	A1AVF	(1r,5r)-2-({5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]phenyl}methyl)-2-azabicyclo[3.1.0]hexan-3-one
CC1(CC1)CN2CCC3(CC2)CN(C3)c4ncnnc4Oc5ccc(F)cc5C(=O)N6[C@H]7CC[C@@H]6COC7	A1AVG	{5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]phenyl}[(1r,5s)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone
Oc1cc2OC(=O)c3cc(O)c(O)cc3c2cc1O	A1AVI	cladophorol a
CC(=O)N[C@@H](CO)[C@@H](O)[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)C[C@@H]1O	A1AVJ	(1r,2r,3s,4r,6s)-4,6-diamino-2,3-dihydroxycyclohexyl 7-acetamido-2-amino-2,3,7-trideoxy-l-glycero-alpha-d-allo-octopyranoside
CC(C)CN([C@H](C)C1=CNC(=O)c2ccccc12)C(=O)Nc3ccc(F)c(Cl)c3	A1AVK	n'-(3-chloro-4-fluorophenyl)-n-(2-methylpropyl)-n-[(1r)-1-(1-oxo-1,2-dihydroisoquinolin-4-yl)ethyl]urea
C[S](=O)(=O)Nc1ncn(n1)c2cc(F)c(COc3ccc(O[S](O)(=O)=O)cc3)c(F)c2	A1AVL	4-({2,6-difluoro-4-[3-(methanesulfonamido)-1h-1,2,4-triazol-1-yl]phenyl}methoxy)phenyl hydrogen sulfate
NCc1ccc(cc1)C(=O)CS	A1AVM	1-[4-(aminomethyl)phenyl]-2-sulfanylethan-1-one
NCCc1cccc(c1)C(=O)CS	A1AVN	1-[3-(2-aminoethyl)phenyl]-2-sulfanylethan-1-one
NCCCc1ccc(cc1)C(=O)CS	A1AVP	1-[4-(3-aminopropyl)phenyl]-2-sulfanylethan-1-one
NCCc1ccc(cc1)C(=O)CS	A1AVQ	1-[4-(2-aminoethyl)phenyl]-2-sulfanylethan-1-one
NCc1cccc(c1)C(=O)CS	A1AVR	1-[3-(aminomethyl)phenyl]-2-sulfanylethan-1-one
O=C1NC(=O)C(Cc2ccccc2)C(=O)N1	A1AVS	5-benzyl-1,3-diazinane-2,4,6-trione
O=C1N2C=CC=CC2=Cc3c4c[n+]5ccccc5cc4c6c[n+]7ccccc7cc6c13	A1AVT	(5s)-6-oxo-6h-dipyrido[1,2-b:1',2'-j]quinolizino[3,2-f][2,8]phenanthroline-12,19-diium
C[C@H](CF)[C@H](N)C(O)=O	A1AVU	(3s)-4-fluoro-l-valine
CC(=O)Nc1ccc(cc1)C#Cc2cccc(N)c2	A1AVV	n-{4-[(3-aminophenyl)ethynyl]phenyl}acetamide
CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4cc(cc(Cl)n4)C(F)(F)F)[S](C)(=O)=O	A1AVW	n-(4-{4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}phenyl)-2-[(methanesulfonyl)(methyl)amino]benzamide
CN(c1ccccc1C(=O)N2CCc3cc(ccc23)[S](=O)(=O)N4CCN(CC4)c5cc(cc(Cl)n5)C(F)(F)F)[S](C)(=O)=O	A1AVX	n-[2-(5-{4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1h-indole-1-carbonyl)phenyl]-n-methylmethanesulfonamide
CC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC3)c4cccc(n4)C(F)(F)F	A1AVY	1-(5-{4-[6-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1h-indol-1-yl)ethan-1-one
CC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC3)c4cc(ccn4)C(F)(F)F	A1AVZ	1-(5-{4-[4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1h-indol-1-yl)ethan-1-one
CCN1C(=O)CSC1=S	A1AW0	3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
N[S](=O)(=O)c1ccc(cc1Cl)C(F)(F)F	A1AW1	2-chloro-4-(trifluoromethyl)benzene-1-sulfonamide
Brc1ccc(CN2CCCNCC2)cc1	A1AW2	1-[(4-bromophenyl)methyl]-1,4-diazepane
ONC(=O)C12CCCC(CCC1)C2	A1AW3	(1s,5s)-n-hydroxybicyclo[3.3.1]nonane-1-carboxamide
O=C(Nc1ccncc1)C2CC2	A1AW4	n-(pyridin-4-yl)cyclopropanecarboxamide
CN1C(=O)CCc2cc(Br)ccc12	A1AW5	6-bromo-1-methyl-3,4-dihydroquinolin-2(1h)-one
NC(=O)C12CCCC(CCC1)C2	A1AW6	(1s,5s)-bicyclo[3.3.1]nonane-1-carboxamide
CN(C)Cc1cc(O)ccc1Br	A1AW7	4-bromo-3-[(dimethylamino)methyl]phenol
CC1CC(=O)N(C(=O)C1)c2ccc(F)cc2F	A1AW8	(1m)-1-(2,4-difluorophenyl)-4-methylpiperidine-2,6-dione
CC[C@H](CO)NC(=S)N[C@@H]1C[C@@H]2CC[C@H]1C2	A1AW9	n-[(1r,2s,4r)-bicyclo[2.2.1]heptan-2-yl]-n'-[(2s)-1-hydroxybutan-2-yl]thiourea
COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)Cc3cccnc3	A1AWA	n-[(2s)-1-{[(2s)-1-hydroxy-3-(pyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1h-indole-2-carboxamide
OC[C@H](CC1=CC=CNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)c3[nH]c4ccccc4c3	A1AWB	n-[(2s)-3-cyclohexyl-1-{[(2s)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]amino}-1-oxopropan-2-yl]-1h-indole-2-carboxamide
NC(=N)NCCCCCCN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)Cc6cc7ccccc7nc46)c35	A1AWC	n-{6-[(4bs,8r,8as,15br)-1,8a-dihydroxy-5,6,8,8a,9,15b-hexahydro-7h-4,8-methano[1]benzofuro[3,2-c]pyrido[3,4-b]acridin-7-yl]hexyl}guanidine
NC(=N)NCCCCCN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)Cc6cc7ccccc7nc46)c35	A1AWD	n-{5-[(4bs,8r,8as,15br)-1,8a-dihydroxy-5,6,8,8a,9,15b-hexahydro-7h-4,8-methano[1]benzofuro[3,2-c]pyrido[3,4-b]acridin-7-yl]pentyl}guanidine
C[C@@H](SCCOC=O)c1cc2OCOc2cc1[N+]([O-])=O	A1AWE	2-{[(1r)-1-(6-nitro-2h-1,3-benzodioxol-5-yl)ethyl]sulfanyl}ethyl formate
CC[C@@H](O)[C@H](C)CCC(=O)[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)C=O	A1AWF	(2s,4r,5s,6s,8r,12r,13r)-5,13-dihydroxy-2,4,6,8,12-pentamethyl-3,9-dioxopentadecanal
C[C@H](Cc1cccc2ccccc12)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)Nc4cccnc4	A1AWG	n-[(2r)-1-(naphthalen-1-yl)propan-2-yl]-2-[3-oxo-3-(2-{4-oxo-4-[(pyridin-3-yl)amino]butanoyl}hydrazin-1-yl)propyl]benzamide
COC(=O)c1cnn2c(O)cc(C)nc12	A1AWQ	methyl (8s)-7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CCC(=O)N1CCN([C@@H](C)C1)c2nc(OC[C@@H]3CCCN3C)nc4c(F)c(c(Cl)cc24)c5nc(N)cc(C)c5C(F)(F)F	A1AWR	1-{(3s)-4-[(7m)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(2s)-1-methylpyrrolidin-2-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}propan-1-one
N[C@@H](Cc1c[nH]c2cccc(C#N)c12)C(O)=O	A1AWS	4-cyano-l-tryptophan
COc1ncccc1C(=O)Nc2cccc(n2)c3nncn3[C@@H](C)C(F)(F)F	A1AWT	2-methoxy-n-(6-{4-[(2s)-1,1,1-trifluoropropan-2-yl]-4h-1,2,4-triazol-3-yl}pyridin-2-yl)pyridine-3-carboxamide
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O[P](O)(=O)OC[C@H]4O[C@@H]([C@H](O)[C@H]4O)n5cnc6c(N)ncnc56	A1AWU	[(2~{r},3~{r},4~{r},5~{s})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [(2~{r},3~{r},4~{s},5~{r})-2-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate
Cc1ccc(cc1)n2nc(cc2NC(=O)NCc3cc(F)ccc3Oc4ccc5n(CCO)ncc5c4)C(C)(C)C	A1AWV	pexmetinib
CCCCCCCC[C@@H]([C@@H](CCCCCCCC(O)=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[N+]([O-])=O	A1AWW	l-gamma-glutamyl-s-[(8r,9s)-1-carboxy-9-nitroheptadecan-8-yl]-l-cysteinylglycine
OC(=O)CC(Br)=O	A1AWY	3-bromo-3-oxopropanoic acid
COc1cc(cc2cccnc12)c3cn(C[C@](O)(c4cc(c(F)c(n4)c5ccc(F)cc5)C(C)(C)O)C(F)(F)F)nn3	A1AWZ	(2s)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-3-[(4m)-4-(8-methoxyquinolin-6-yl)-1h-1,2,3-triazol-1-yl]propan-2-ol
Cc1ccc(F)cc1C(N)=O	A1AX0	5-fluoro-2-methylbenzamide
CC(C)(C)c1ccc(cc1)C(=O)CC(N)=O	A1AX1	3-(4-tert-butylphenyl)-3-oxopropanamide
CC(=O)Nc1cccc(c1)C#C	A1AX2	n-(3-ethynylphenyl)acetamide
Cc1cccc(C(N)=O)c1C	A1AX3	2,3-dimethylbenzamide
N#Cc1ccnc(c1)N2CCCCC2	A1AX4	2-(piperidin-1-yl)pyridine-4-carbonitrile
Fc1cccc(c1)n2ccnc2	A1AX5	(1p)-1-(3-fluorophenyl)-1h-imidazole
CC1(C)C(=O)Nc2ccc(Br)cc12	A1AX6	5-bromo-3,3-dimethyl-1,3-dihydro-2h-indol-2-one
[nH]1cc(cn1)c2cnccn2	A1AX7	(2p)-2-(1h-pyrazol-4-yl)pyrazine
Cc1ccc(cc1N)C(N)=O	A1AX8	3-amino-4-methylbenzamide
N#Cc1cccc(c1)n2cccn2	A1AX9	(3m)-3-(1h-pyrazol-1-yl)benzonitrile
OCc1ccc(OC2CCOCC2)cc1	A1AXA	{4-[(oxan-4-yl)oxy]phenyl}methanol
COc1ccc(Cl)cc1NC(N)=S	A1AXB	n-(5-chloro-2-methoxyphenyl)thiourea
O=C(N1CCOCC1)c2ccccc2	A1AXC	(morpholin-4-yl)(phenyl)methanone
Cc1ccc(cc1C)C(N)=O	A1AXD	3,4-dimethylbenzamide
Cn1ccc2ccc(cc12)C(O)=O	A1AXE	1-methyl-1h-indole-6-carboxylic acid
FC(F)c1cc(ncc1Cl)N2CCNCC2	A1AXF	1-[5-chloro-4-(difluoromethyl)pyridin-2-yl]piperazine
Cc1cc(O)c2cccc(F)c2n1	A1AXG	8-fluoro-2-methylquinolin-4-ol
CNC(=S)N[C@@H]1C[C@@H]2CC[C@H]1C2	A1AXH	n-[(1r,2s,4s)-bicyclo[2.2.1]heptan-2-yl]-n'-methylthiourea
NCCCCCCCCNC(=O)[C@@H](NC(=O)[C@@H](O)CC(O)=O)C1CCC1	A1AXI	(3s)-4-({(1s)-2-[(8-aminooctyl)amino]-1-cyclobutyl-2-oxoethyl}amino)-3-hydroxy-4-oxobutanoic acid
CCN1CCN(CC1)c2ccccc2CO	A1AXJ	[2-(4-ethylpiperazin-1-yl)phenyl]methanol
OCCNC(=S)N[C@H]1C[C@H]2C[C@@H]1C=C2	A1AXK	n-[(1r,2r,4s)-bicyclo[2.2.1]hept-5-en-2-yl]-n'-(2-hydroxyethyl)thiourea
Cc1n(ncc1CO)c2ccccc2	A1AXL	(5-methyl-1-phenyl-1h-pyrazol-4-yl)methanol
N#Cc1ccccc1n2ccnc2	A1AXM	(2m)-2-(1h-imidazol-1-yl)benzonitrile
N#Cc1cccc(c1)n2ccnc2	A1AXN	(3m)-3-(1h-imidazol-1-yl)benzonitrile
NC(=O)c1cccc2ccc[o+]c12	A1AXO	8-carbamoyl-1-benzopyran-1-ium
Cc1onc(n1)c2ccc(CO)cc2	A1AXP	[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol
Cc1oc(nn1)c2cccc(Br)c2	A1AXQ	2-(3-bromophenyl)-5-methyl-1,3,4-oxadiazole
Cc1ccc(cc1)c2ccn(CC(O)=O)n2	A1AXR	[3-(4-methylphenyl)-1h-pyrazol-1-yl]acetic acid
CN([C@@H]1C[C@H]2C[C@@H]1C=C2)C(=O)c3sccc3	A1AXS	n-[(1r,2r,4s)-bicyclo[2.2.1]hept-5-en-2-yl]-n-methylthiophene-2-carboxamide
COc1nccc2cc[nH]c12	A1AXT	7-methoxy-1h-pyrrolo[2,3-c]pyridine
Brc1cnc(nc1)n2cccn2	A1AXU	5-bromo-2-(1h-pyrazol-1-yl)pyrimidine
Cc1cccc(NC(N)=S)c1	A1AXV	n-(3-methylphenyl)thiourea
Fc1ccc(cc1)c2c[nH]nc2	A1AXW	4-(4-fluorophenyl)-1h-pyrazole
Clc1ccc(cn1)c2ocnc2	A1AXX	(5p)-2-chloro-5-(1,3-oxazol-5-yl)pyridine
S=C(NCCc1ccccn1)N[C@@H]2C[C@@H]3CC[C@H]2C3	A1AXY	n-[(1r,2s,4r)-bicyclo[2.2.1]heptan-2-yl]-n'-[2-(pyridin-2-yl)ethyl]thiourea
O=C1CNC(=S)N1CCc2ccccc2	A1AXZ	3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CC(C)(C)c1sc(C(N)=O)c(N)c1	A1AY0	3-amino-5-tert-butylthiophene-2-carboxamide
CCCCNC(=O)N(C)[C@@H]1C[C@H]2C[C@@H]1C=C2	A1AY1	n-[(1s,2s,4s)-bicyclo[2.2.1]hept-5-en-2-yl]-n'-butyl-n-methylurea
COc1ccc2C(=O)NC(C)(C)c2n1	A1AY2	2-methoxy-7,7-dimethyl-6,7-dihydro-5h-pyrrolo[3,4-b]pyridin-5-one
Brc1n[nH]c2cnccc12	A1AY3	3-bromo-1h-pyrazolo[3,4-c]pyridine
CN1C(=O)Oc2cc(ccc12)[S](N)(=O)=O	A1AY4	3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide
O=C(N1CCSCC1)c2occc2	A1AY5	(furan-2-yl)(thiomorpholin-4-yl)methanone
OCc1cccc(Oc2ccccn2)c1	A1AY6	{3-[(pyridin-2-yl)oxy]phenyl}methanol
Cc1noc(c1CO)c2ccccc2	A1AY7	(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanol
CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4cccc(c4)c5ccc6CNC(=O)c6c5	A1AY8	(3s)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-n-[(3m)-3-(3-oxo-2,3-dihydro-1h-isoindol-5-yl)phenyl]piperidine-3-carboxamide
Cn1c2ccc(cc2nc1c3sc(cc3)c4ccc(cc4)C(N)=N)c5ccc(cc5)C(N)=N	A1AY9	4-{5-[5-(4-carbamimidoylphenyl)-1-methyl-1h-1,3-benzimidazol-2-yl]thiophen-2-yl}benzene-1-carboximidamide
CN1CCN(CC1)c2ccccc2CO	A1AYA	[2-(4-methylpiperazin-1-yl)phenyl]methanol
CNCc1ccc(Oc2ccccn2)cc1	A1AYB	n-methyl-1-{4-[(pyridin-2-yl)oxy]phenyl}methanamine
CC(C)(C)c1sc(cc1)C(=O)N2CCCC2	A1AYC	(5-tert-butylthiophen-2-yl)(pyrrolidin-1-yl)methanone
CNC(=S)Nc1ccc(F)cc1F	A1AYD	n-(2,4-difluorophenyl)-n'-methylthiourea
Cc1cc(Oc2ccc(N)cn2)ccc1Cl	A1AYE	6-(4-chloro-3-methylphenoxy)pyridin-3-amine
O=C1NC(=O)[C@@H]2CC=CC[C@H]12	A1AYF	(3ar,7as)-3a,4,7,7a-tetrahydro-1h-isoindole-1,3(2h)-dione
Cc1cccc(Oc2ccc(N)cn2)c1C	A1AYG	6-(2,3-dimethylphenoxy)pyridin-3-amine
Clc1ccc(CSCCNC(=O)c2occc2)cc1	A1AYH	n-(2-{[(4-chlorophenyl)methyl]sulfanyl}ethyl)furan-2-carboxamide
OCc1ccccc1Oc2ccccc2	A1AYI	(2-phenoxyphenyl)methanol
OCCNC(=S)NC1CCCCCC1	A1AYJ	n-cycloheptyl-n'-(2-hydroxyethyl)thiourea
Nc1ccccc1OC2CCOCC2	A1AYK	2-[(oxan-4-yl)oxy]aniline
Fc1ccc(NC(=O)C2CCC2)cc1F	A1AYL	n-(3,4-difluorophenyl)cyclobutanecarboxamide
NC(=S)Nc1ccc(F)c(Cl)c1	A1AYM	n-(3-chloro-4-fluorophenyl)thiourea
N[S](=O)(=O)c1cc(Cl)sc1Cl	A1AYN	2,5-dichlorothiophene-3-sulfonamide
Nc1ccc(cc1)n2cnc(Cl)c2Cl	A1AYO	4-(4,5-dichloro-1h-imidazol-1-yl)aniline
Fc1ccc(CNC(=O)c2[nH]ccc2)cc1	A1AYP	n-[(4-fluorophenyl)methyl]-1h-pyrrole-2-carboxamide
CCc1nnc2cccc(Cl)n12	A1AYQ	(4r)-5-chloro-3-ethyl[1,2,4]triazolo[4,3-a]pyridine
Brc1ccsc1c2cc[nH]n2	A1AYR	3-(3-bromothiophen-2-yl)-1h-pyrazole
COc1ccc(cc1F)c2n[nH]cc2C	A1AYS	(3m)-3-(3-fluoro-4-methoxyphenyl)-4-methyl-1h-pyrazole
Cc1nc2cccnc2nc1C	A1AYT	2,3-dimethylpyrido[2,3-b]pyrazine
FC(F)(F)C1=CC(=O)N(N1)c2ccccc2	A1AYU	2-phenyl-5-(trifluoromethyl)-1,2-dihydro-3h-pyrazol-3-one
N[S](=O)(=O)c1ccc2NC(=O)Oc2c1	A1AYV	2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide
N#Cc1ccc(cc1)N2CCOCC2	A1AYW	4-(morpholin-4-yl)benzonitrile
Clc1cccc(NC(=O)CC#N)c1	A1AYX	n-(3-chlorophenyl)-2-cyanoacetamide
OCc1cccc(n1)N2CCCC2	A1AYY	[6-(pyrrolidin-1-yl)pyridin-2-yl]methanol
Cc1oc(c(c1)C(N)=O)C(F)(F)F	A1AYZ	5-methyl-2-(trifluoromethyl)furan-3-carboxamide
CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2C\C=C\Cn4c(NC(=O)c5cc(C)nn5CC)nc6cc(cc(OCCCN7CCOCC7)c46)C(N)=O)C(N)=O	A1AZ0	1-[(2e)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1h-pyrazole-5-carbonyl)amino]-7-methoxy-1h-1,3-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1h-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1h-1,3-benzimidazole-5-carboxamide
CN1CCN(CC1)c2ccc(C)c(c2)C(=O)NC3(CC3)c4cc(nc5ccccc45)c6cnn(C)c6	A1AZ1	2-methyl-5-(4-methylpiperazin-1-yl)-n-{1-[(2p)-2-(1-methyl-1h-pyrazol-4-yl)quinolin-4-yl]cyclopropyl}benzamide
Cn1cncc1C[C@@H](N)C(O)=O	A1AZ2	3-methyl-d-histidine
CC(C)n1c2cc(cc(F)c2nc1C(C)(C)O)c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl	A1AZ4	atirmociclib
C/C=C/C(=O)Nc1ccc2nc(NCCCCCN(C)C)nc(NCCCCCCN(C)C)c2c1	A1AZ5	(2e)-n-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-2-enamide
CN(C)CCCCCCNc1nc(NCCCCCN(C)C)nc2ccc(NC(=O)\C=C\CN(C)C)cc12	A1AZ6	(2e)-4-(dimethylamino)-n-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-2-enamide
C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\CC\C=C\C=C\[C@H](C)[C@@H](O)[C@H]1C)O2)C(O)=O	A1AZ7	nystatin
CCn1nc(c2cnc(N)c(OC(F)(F)F)c2)c3C=CN([C@@H]4CCOC[C@@H]4OC)C(=O)c13	A1AZ8	3-{(3m)-3-[6-amino-5-(trifluoromethoxy)pyridin-3-yl]-1-ethyl-7-oxo-1,7-dihydro-6h-pyrazolo[3,4-c]pyridin-6-yl}-1,5-anhydro-3,4-dideoxy-2-o-methyl-d-erythro-pentitol
Cc1cc(N)nc(c1)c2cc(CNCCF)cc(F)c2F	A1AZ9	(6m)-6-(2,3-difluoro-5-{[(2-fluoroethyl)amino]methyl}phenyl)-4-methylpyridin-2-amine
Fc1cnc2nc(oc2c1)N3CCN(CC3)C(=O)Cc4ccc(cc4F)C5CC5	A1AZA	2-(4-cyclopropyl-2-fluorophenyl)-1-[4-(6-fluoro[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]ethan-1-one
Cc1nc(NC(N)=N)sc1c2cccc(NC(=O)c3ccc(F)cc3)c2	A1AZB	n-[(3m)-3-(2-carbamimidamido-4-methyl-1,3-thiazol-5-yl)phenyl]-4-fluorobenzamide
C[C@@H]1CN(C[C@H](C)O1)c2nc(C)nc3c2[nH]c(N)c3[S](=O)(=O)c4ccccc4F	A1AZC	4-[(2r,6s)-2,6-dimethylmorpholin-4-yl]-7-(2-fluorobenzene-1-sulfonyl)-2-methyl-5h-pyrrolo[3,2-d]pyrimidin-6-amine
CC(C)(C)OC(=O)NCCOCCOc1ccccc1c2nnc(Nc3ccc(CC(N)=O)cc3F)c4ccsc24	A1AZD	tert-butyl [2-(2-{[(2p)-2-{4-[4-(2-amino-2-oxoethyl)-2-fluoroanilino]thieno[2,3-d]pyridazin-7-yl}phenyl]oxy}ethoxy)ethyl]carbamate
Clc1sc(cc1)c2nc(Nc3ccc(cc3)C(=O)N4CCC(CC4)N5CCCC5)ncc2Cl	A1AZE	(4-{[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
CC(C)c1nn([C@@H]2O[C@H](CO[S](=O)(=O)NC(=O)[C@@H](N)Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)c4ncnc(N)c14	A1AZG	{(2r,3s,4r,5r)-5-[4-amino-3-(propan-2-yl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl}methyl [(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]sulfamate
OC[C@@H](O)C[S](O)(=O)=O	A1AZH	(2r)-2,3-dihydroxypropane-1-sulfonic acid
COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)C(C)(C)COC(=O)[C@H](C)NC(=O)[C@H]4CC(=C)CCN4C(=O)COc5cccc2c5)cc1OC	A1AZI	(5s,14r,16as,21r,28s,30ar)-14-[2-(3,4-dimethoxyphenyl)ethyl]-24,24,28-trimethyl-2-methylidene-1,3,4,17,18,19,20,24,25,28,29,30a-dodecahydro-2h,14h-9,13-(metheno)dipyrido[1,2-d:1',2'-o][1,10,18,4,7,15]trioxatriazacyclotetracosine-6,16,22,23,27,30(7h,16ah)-hexone
COc1ccc(cc1)C(OCCN2CCC[C@@H](C2)C(O)=O)(c3ccc(OC)cc3)c4ccc(OC)cc4	A1AZJ	(3s)-1-{2-[tris(4-methoxyphenyl)methoxy]ethyl}piperidine-3-carboxylic acid
NC(=N)NCCCC=O	A1AZK	n-(4-oxobutyl)guanidine
NCCN1CCN=C1c2ccc(cc2)C(=O)Nc3ccc(cc3)C4=NCCN4	A1AZL	4-[1-(2-aminoethyl)-4,5-dihydro-1h-imidazol-2-yl]-n-[4-(4,5-dihydro-1h-imidazol-2-yl)phenyl]benzamide
NC(=N)Nc1ccc(OC(=O)c2ccc(NC(N)=N)cc2)cc1	A1AZM	4-carbamimidamidophenyl 4-carbamimidamidobenzoate
CC(C)c1ccc2n(cnc2c3cnc(N)c(c3)C(F)(F)F)c1	A1AZP	(5p)-5-[(4r)-6-(propan-2-yl)imidazo[1,5-a]pyridin-1-yl]-3-(trifluoromethyl)pyridin-2-amine
OC(=O)CNCCc1ccccc1	A1AZQ	n-(2-phenylethyl)glycine
CCCCc1ccc(cc1)[S](=O)(=O)Nc2ccc(NC(=O)CCC(=O)Nc3ccc(N[S](=O)(=O)c4ccc(CCOC)cc4)c(c3)C(O)=O)cc2C(O)=O	A1AZR	2-(4-butylbenzene-1-sulfonamido)-5-(4-{3-carboxy-4-[4-(2-methoxyethyl)benzene-1-sulfonamido]anilino}-4-oxobutanamido)benzoic acid
CCCCc1ccc(cc1)[S](=O)(=O)Nc2ccc(NC(=O)CCC(=O)Nc3ccc(N[S](=O)(=O)c4ccc(CCCC)cc4)c(c3)C(O)=O)cc2C(O)=O	A1AZS	3,3'-[(1,4-dioxobutane-1,4-diyl)bis(azanediyl)]bis[(4-butylbenzene-1-sulfonamido)benzoic acid]
CCN(CC)Cc1ccc(cc1)C(=O)N(CCc2ccccc2OC)[C@@H]3CCNC3	A1AZU	4-[(diethylamino)methyl]-n-[2-(2-methoxyphenyl)ethyl]-n-[(3r)-pyrrolidin-3-yl]benzamide
CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](Cc5cc(O)cc3c5)NC(=O)[C@H](C6CCCC6)N(C)C(C)=O)c1c7cccnc7[C@H](C)OC	A1AZV	(2r)-2-cyclopentyl-n-[(1m,8s,10r,14s,21m)-22-ethyl-4-hydroxy-21-{2-[(1r)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-2-(n-methylacetamido)acetamide (non-preferred name)
CN[C@H](CC1CC1)C(=O)N2CC[C@]3(CCN(C3)[C@@H](C(C)C)C(=O)N[C@H]4Cc5scc(n5)c6ccc7n(CC(F)(F)F)c(c(CC(C)(C)COC(=O)[C@@H]8CCC[N@](N8)C4=O)c7c6)c9cc(cnc9[C@H](C)OC)N%10CCN(CC%10)C%11CC%11)C2	A1AZW	(2r)-2-{(5s)-7-[(2r)-3-cyclopropyl-2-(methylamino)propanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-n-[(1p,7s,9s,13s,20m)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1r)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (non-preferred name)
CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@H](Cc5cc(O)cc3c5)NC(=O)[C@H](C6CCCC6)N(C)C(=O)CN(C)C(=O)[C@@H](C)N)c1c7cccnc7[C@H](C)OC	A1AZX	(2r)-2-amino-n-(2-{[(1r)-1-cyclopentyl-2-{[(1m,8s,10s,14s,21m)-22-ethyl-4-hydroxy-21-{2-[(1r)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-2-oxoethyl](methyl)amino}-2-oxoethyl)-n-methylpropanamide (non-preferred name)
CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@H](Cc5cc(O)cc3c5)NC(=O)[C@H](C6CCCC6)N7CC[C@]8(CCN(C8)C(=O)[C@@H](C)N)C7=O)c1c9cccnc9[C@H](C)OC	A1AZY	(2r)-2-{(5s)-7-[(2r)-2-aminopropanoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-2-cyclopentyl-n-[(1m,8s,10s,14r,21m)-22-ethyl-4-hydroxy-21-{2-[(1r)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]acetamide (non-preferred name)
CN[C@H](CC1CC1)C(=O)N2CC[C@]3(CCN(C3)[C@H](C4CCCC4)C(=O)N[C@H]5C[C@@H]6C[N@](CCO6)c7ccc8n(CC(F)(F)F)c(c(CC(C)(C)COC(=O)[C@@H]9CCC[N@@](N9)C5=O)c8c7)c%10cc(cnc%10[C@@H](C)OC)N%11CCN(CC%11)C%12CC%12)C2	A1AZZ	(2r)-2-cyclopentyl-2-{(5s)-7-[(2r)-3-cyclopropyl-2-(methylamino)propanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-n-[(2s,6r,8s,10r,14s,21m)-21-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1r)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),20,23,26-tetraen-8-yl]acetamide (non-preferred name)
C[C@]12OC[C@H](O)[C@H]1O[B-](O)(O)O2	A1B	1-deoxy-alpha-l-xylulofuranose-1,2-borate
O=C(NCCc1cocn1)N2CCc3ccccc23	A1B01	n-[2-(1,3-oxazol-4-yl)ethyl]-2,3-dihydro-1h-indole-1-carboxamide
Cn1cc2cccc(NC(=O)Cc3cocn3)c2n1	A1B02	n-(2-methyl-2h-indazol-7-yl)-2-(1,3-oxazol-4-yl)acetamide
NC(=O)[C@H]1CCCN(C1)[S](=O)(=O)C=C	A1B03	(3s)-1-(ethenesulfonyl)piperidine-3-carboxamide
O=C(NCCc1cocn1)c2ccccc2	A1B04	n-[2-(1,3-oxazol-4-yl)ethyl]benzamide
Cn1ncc(n1)C(=O)NCCc2cocn2	A1B05	2-methyl-n-[2-(1,3-oxazol-4-yl)ethyl]-2h-1,2,3-triazole-4-carboxamide
COCC(=O)Nc1c(Cl)cc(C)cc1OCc2ncccn2	A1B07	n-{2-chloro-4-methyl-6-[(pyrimidin-2-yl)methoxy]phenyl}-2-methoxyacetamide
CCNC(=O)c1cccc(NC(=O)N2CCC[C@@H](C2)C(N)=O)c1	A1B08	(3s)-n~1~-[3-(ethylcarbamoyl)phenyl]piperidine-1,3-dicarboxamide
COc1ccccc1CC(=O)N2CC[C@@H](O)C2	A1B09	1-[(3s)-3-hydroxypyrrolidin-1-yl]-2-(2-methoxyphenyl)ethan-1-one
OC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc3ccc(OC(F)(F)F)c(Cl)c3)c4ccncc24	A1B0A	5-{2-[4-({[3-chloro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethoxy}benzo[c][2,6]naphthyridine-8-carboxylic acid
OC(=O)c1cc(NCCCNC(=O)CCNCc2ccc(c(Cl)c2)c3ccccc3)c4cn[nH]c4c1	A1B0B	4-{[3-({n-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-beta-alanyl}amino)propyl]amino}-1h-indazole-6-carboxylic acid
CCNc1nc2cc(ccc2c3cnccc13)C(N)=O	A1B0C	5-(ethylamino)benzo[c][2,6]naphthyridine-8-carboxamide
NC(=O)c1ccc2c(c1)nc(NCCC=NC(=O)CCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25	A1B0D	5-{[(3e)-3-({(e)-n-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-beta-alanyl}imino)propyl]amino}benzo[c][2,6]naphthyridine-8-carboxamide
NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3cccc(Cl)c3)c4ccncc24	A1B0E	5-{[2-(4-{[(3-chlorophenyl)methyl]amino}butoxy)ethyl]amino}benzo[c][2,6]naphthyridine-8-carboxamide
NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3ccc(OC(F)(F)F)c(F)c3)c4ccncc24	A1B0F	5-({2-[4-({[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethyl}amino)benzo[c][2,6]naphthyridine-8-carboxamide
NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3ccc(C4CC4)c(Cl)c3)c5ccncc25	A1B0G	5-{[2-(4-{[(3-chloro-4-cyclopropylphenyl)methyl]amino}butoxy)ethyl]amino}benzo[c][2,6]naphthyridine-8-carboxamide
OC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3ccc(OC(F)(F)F)c(Cl)c3)c4ccncc24	A1B0H	5-({2-[4-({[3-chloro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethyl}amino)benzo[c][2,6]naphthyridine-8-carboxylic acid
Cc1cc(CNCCCCOCCOc2nc3cc(ccc3c4CN=CCc24)C(O)=O)ccc1OC(F)(F)F	A1B0I	5-{2-[4-({[3-methyl-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethoxy}-1,4-dihydrobenzo[c][2,6]naphthyridine-8-carboxylic acid
NC(=O)c1ccc2c(c1)nc(NCCNC=O)c3ccncc23	A1B0J	5-[(2-formamidoethyl)amino]benzo[c][2,6]naphthyridine-8-carboxamide
NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25	A1B0K	5-{[2-(4-{[(2-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butoxy)ethyl]amino}benzo[c][2,6]naphthyridine-8-carboxamide
N[C@@H](CC(O)=O)[C@@H](O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(Cl)nc23	A1B0L	9-(5-o-{[(1r,2r)-2-amino-3-carboxy-1-hydroxypropyl]sulfamoyl}-beta-d-lyxofuranosyl)-2-chloro-9h-purin-6-amine
Nc1cccnc1n2cccc2	A1B0N	2-(1h-pyrrol-1-yl)pyridin-3-amine
CN1CC[C@@H](Oc2cccc(C)c2F)C1=O	A1B0O	(3s)-3-(2-fluoro-3-methylphenoxy)-1-methylpyrrolidin-2-one
C[C@@H]1[C@@H](CCCN1[S](C)(=O)=O)C(=O)N2CCCC2	A1B0P	[(2r,3r)-1-(methanesulfonyl)-2-methylpiperidin-3-yl](pyrrolidin-1-yl)methanone
CN1C(=O)c2cc(sc2c3ccccc13)C(=O)NCCCN4CCCCCC4	A1B0W	n-[3-(azepan-1-yl)propyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
C[C@@H]1CN(C[C@H](C)N1C)c2ccc(cc2NC(=O)C3=C(CC(=O)N=C3)C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c5[nH]cc(C(=O)N[C@@H](CC(N)=O)c6ccc(F)c(Cl)c6)c5c7ccc(Cl)cc7F	A1B0X	n-{(1p)-5'-({(26e)-27-[(3p)-4-{[(1s)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1h-pyrrol-2-yl]-25-oxo-3,6,9,12,15,18,21-heptaoxa-24-azaheptacos-26-en-1-yl}carbamoyl)-2'-fluoro-4-[(3r,5s)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-5,6-dihydropyridine-3-carboxamide
C[C@H]1CN(C[C@@H](C)N1C)c2ccc(cc2NC(=O)c3ccc(F)cc3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)\C=C\c5[nH]cc(C(=O)N[C@@H](CC(N)=O)c6ccc(F)c(Cl)c6)c5c7ccc(Cl)cc7F	A1B0Y	(4p)-n-[(1s)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(34e)-1-{(1p)-6-fluoro-3'-[4-fluoro-2-(trifluoromethyl)benzamido]-4'-[(3r,5s)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-1,33-dioxo-5,8,11,14,17,20,23,26,29-nonaoxa-2,32-diazapentatriacont-34-en-35-yl]-1h-pyrrole-3-carboxamide
C[C@@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2noc3ccccc23	A1B10	(3s)-1-[(2r)-2-(1,2-benzoxazol-3-yl)propanoyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)C2(CC2)c3ccnn3C(F)(F)F	A1B11	(3s)-1-{1-[1-(trifluoromethyl)-1h-pyrazol-5-yl]cyclopropane-1-carbonyl}piperidine-3-carboxamide
C[C@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2cn(C)nc2C(F)(F)F	A1B12	(3s)-1-{(2r)-2-[1-methyl-3-(trifluoromethyl)-1h-pyrazol-4-yl]propanoyl}piperidine-3-carboxamide
C[C@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2sccc2	A1B13	(3s)-1-[(2s)-2-(thiophen-2-yl)propanoyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)CN2CCOc3ccc(Cl)cc23	A1B14	(3s)-1-[(6-chloro-2,3-dihydro-4h-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxamide
Cc1ccc2n(CC(=O)N3CCC[C@@H](C3)C(N)=O)ccc2c1	A1B15	(3s)-1-[(5-methyl-1h-indol-1-yl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCC(=O)N(C1)c2ccccc2	A1B16	(3s)-6-oxo-1-phenylpiperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H]2SCc3cccnc23	A1B17	(3s)-1-[(7r)-5,7-dihydrothieno[3,4-b]pyridine-7-carbonyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCC(=O)N(C1)Cc2ccc3cc[nH]c3c2	A1B18	(3s)-1-[(1h-indol-6-yl)methyl]-6-oxopiperidine-3-carboxamide
C[C@@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2sccc2	A1B19	(3s)-1-[(2s)-2-(thiophen-2-yl)propanoyl]piperidine-3-carboxamide
Cc1cccc(CNC(=O)N2CCC[C@@H](C2)C(N)=O)c1	A1B1A	(3s)-n~1~-[(3-methylphenyl)methyl]piperidine-1,3-dicarboxamide
COc1cccc(Cl)c1CC(=O)N2CCC[C@H](C2)C(N)=O	A1B1B	(3s)-1-[(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxamide
CO[C@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2ccccc2OC	A1B1C	(3s)-1-[(2r)-2-methoxy-2-(2-methoxyphenyl)acetyl]piperidine-3-carboxamide
COc1ccncc1CC(=O)N2CCC[C@H](C2)C(N)=O	A1B1D	(3s)-1-[(4-methoxypyridin-3-yl)acetyl]piperidine-3-carboxamide
CO[C@@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2cccnc2	A1B1E	(3s)-1-[(2s)-2-methoxy-2-(pyridin-3-yl)acetyl]piperidine-3-carboxamide
COc1ccc(c(Cl)c1)C2=Cc3cnc(Nc4cccc(c4)[S](=O)(=O)N(C)C)nc3N(C)C2=O	A1B1F	3-{[(6m)-6-(2-chloro-4-methoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}-n,n-dimethylbenzene-1-sulfonamide
CC1(C)Cn2nc(c3ccc4cc(OC5CC5)ccc4c3)c(C(N)=O)c2N[C@H]1O	A1B1G	(2m,5s,8s)-2-[6-(cyclopropyloxy)naphthalen-2-yl]-5-hydroxy-6,6-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
COc1ccccc1NC(=O)C[C@@H](C)Cc2cc(C)cc(C)c2	A1B1I	(3s)-4-(3,5-dimethylphenyl)-n-(2-methoxyphenyl)-3-methylbutanamide
COc1ccccc1NC(=O)C[C@H](C)Cc2cc(C)cc(C)c2	A1B1J	(3r)-4-(3,5-dimethylphenyl)-n-(2-methoxyphenyl)-3-methylbutanamide
C[C@@]1(CCCCO1)C(=O)N2CCC[C@@H](C2)C(N)=O	A1B1K	(3s)-1-[(2r)-2-methyloxane-2-carbonyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccc3NC(=O)CCc3c2	A1B1L	(3s)-1-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)acetyl]piperidine-3-carboxamide
COc1ccccc1[C@H](O)CN2C[C@H](CCC2=O)C(N)=O	A1B1M	(3s)-1-[(2r)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
COc1ncccc1NC(=O)N2CC[C@@H](C2)C(N)=O	A1B1N	(3s)-n~1~-(2-methoxypyridin-3-yl)pyrrolidine-1,3-dicarboxamide
Cn1nc([C@H](NCCc2cocn2)C#C)c3ccccc13	A1B1O	(1r)-1-(1-methyl-1h-indazol-3-yl)-n-[2-(1,3-oxazol-4-yl)ethyl]prop-2-yn-1-amine
OC(=O)CC[C@@H]1N[C@@H](Cc2c1[nH]c3ccccc23)C(O)=O	A1B1P	(1s,3s)-1-(2-carboxyethyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylic acid
CNc1ncc2C=C(C(=O)N(C)c2n1)c3ccc(OCC4CC4)cc3Cl	A1B1R	(6m)-6-[2-chloro-4-(cyclopropylmethoxy)phenyl]-8-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8h)-one
CCOc1ccc2cc(ccc2n1)c3nn4c(NC(=O)OCC4(C)C)c3C(N)=O	A1B1S	(6r,8m)-8-(2-ethoxyquinolin-6-yl)-5,5-dimethyl-2-oxo-1,2,4,5-tetrahydropyrazolo[5,1-d][1,3,5]oxadiazepine-9-carboxamide
CC(C)(CO)Cn1nc(c2ccc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N	A1B1T	(3m)-5-amino-3-[6-(cyclopropyloxy)naphthalen-2-yl]-1-(3-hydroxy-2,2-dimethylpropyl)-1h-pyrazole-4-carboxamide
COc1ccc(c(Cl)c1)C2=Cc3cnc(Nc4cccc(c4)[S](=O)(=O)N5CCNCC5)nc3N(C)C2=O	A1B1U	(6m)-6-(2-chloro-4-methoxyphenyl)-8-methyl-2-[3-(piperazine-1-sulfonyl)anilino]pyrido[2,3-d]pyrimidin-7(8h)-one
C[S@@](=N)(=O)c1ccc(cc1)C(=O)Nc2cc(ccc2N)c3ccc(F)cc3	A1B1V	(r)-n-(4-amino-4'-fluoro-[1,1'-biphenyl]-3-yl)-4-(s-methylsulfonimidoyl)benzamide
Cc1ncnc(C)c1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1B1X	(3s)-1-[(4,6-dimethylpyrimidin-5-yl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)C2(CCCC2)n3cccn3	A1B1Y	(3s)-1-[1-(1h-pyrazol-1-yl)cyclopentane-1-carbonyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2CCc3snnc23	A1B1Z	(3s)-1-[(4r)-5,6-dihydro-4h-cyclopenta[d][1,2,3]thiadiazole-4-carbonyl]piperidine-3-carboxamide
CC(C)(C)NC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N)C(C)(C)C	A1B20	n-(tert-butylcarbamoyl)-3-methyl-l-valyl-3,4-dichloro-n-{(1z,2s)-1-imino-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-phenylalaninamide
CC(C)(C)NC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=N)C23CC4CC(CC(C4)C2)C3)C(C)(C)C	A1B21	n-[(1s)-1-[(3r,5r,7r)-adamantan-1-yl]-2-({(1z,2s)-1-imino-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-2-oxoethyl]-n~2~-(tert-butylcarbamoyl)-3-methyl-l-valinamide
CSc1ccccc1CC(=O)N2CC(O)C2	A1B22	1-(3-hydroxyazetidin-1-yl)-2-[2-(methylsulfanyl)phenyl]ethan-1-one
CSc1ccccc1CC(=O)N2CCNC(=O)C2	A1B23	4-{[2-(methylsulfanyl)phenyl]acetyl}piperazin-2-one
CSc1ccccc1CC(=O)N2CCC(F)(F)[C@@H](C2)C(N)=O	A1B24	(3s)-4,4-difluoro-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide
CSc1n(C)nc(C)c1NC(=O)N2CCC[C@@H](C2)C(N)=O	A1B25	(3s)-n~1~-[1,3-dimethyl-5-(methylsulfanyl)-1h-pyrazol-4-yl]piperidine-1,3-dicarboxamide
CSc1ccccc1CC(=O)N2CCC[C@@H]2c3[nH]cnc3	A1B26	1-[(2r)-2-(1h-imidazol-5-yl)pyrrolidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one
CSC[C@@H]1C[C@@H]1C(=O)N2CCC[C@@H](C2)C(N)=O	A1B27	(3s)-1-{(1r,2s)-2-[(methylsulfanyl)methyl]cyclopropane-1-carbonyl}piperidine-3-carboxamide
CSc1ccccc1CC(=O)N2CC[C@@H]3[C@H](C2)[C@H]3C(N)=O	A1B28	(1s,6s,7s)-3-{[2-(methylsulfanyl)phenyl]acetyl}-3-azabicyclo[4.1.0]heptane-7-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H]2CCSc3ccccc23	A1B29	(3s)-1-[(4r)-3,4-dihydro-2h-1-benzothiopyran-4-carbonyl]piperidine-3-carboxamide
CN1[C@H](Cc2ccccc12)C(=O)N3CCC[C@@H](C3)C(N)=O	A1B2A	(3s)-1-[(2r)-1-methyl-2,3-dihydro-1h-indole-2-carbonyl]piperidine-3-carboxamide (non-preferred name)
Cn1cc2[C@H](CCCc2n1)C(=O)N3CCC[C@@H](C3)C(N)=O	A1B2D	(3s)-1-[(4r)-2-methyl-4,5,6,7-tetrahydro-2h-indazole-4-carbonyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCC(=O)N(C1)Cc2noc3ccccc23	A1B2E	(3s)-1-[(1,2-benzoxazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccc(F)c(F)c2Br	A1B2G	(3s)-1-[(2-bromo-3,4-difluorophenyl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccccc2C(F)(F)F	A1B2H	(3s)-1-{[2-(trifluoromethyl)phenyl]acetyl}piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Nc2cccc3CCC[S](=O)(=O)c23	A1B2I	(3s)-n~1~-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-8-yl)piperidine-1,3-dicarboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cc3OCCOc3cc2Cl	A1B2J	(3s)-1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-3-carboxamide
CSc1cccc(Br)c1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1B2K	(3s)-1-{[2-bromo-6-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cc3OCOc3cc2Br	A1B2L	(3s)-1-[(6-bromo-2h-1,3-benzodioxol-5-yl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Nc2cccc3CCCSc23	A1B2M	(3s)-n~1~-(3,4-dihydro-2h-1-benzothiopyran-8-yl)piperidine-1,3-dicarboxamide
C[S](=O)(=O)c1ccccc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1B2N	(3s)-1-{[2-(methanesulfonyl)phenyl]acetyl}piperidine-3-carboxamide
CSc1ccccc1N(C)C(=O)N2CC[C@@H](C2)C(N)=O	A1B2O	(3s)-n~1~-methyl-n~1~-[2-(methylsulfanyl)phenyl]pyrrolidine-1,3-dicarboxamide
CSc1cnccc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1B2P	(3s)-1-{[3-(methylsulfanyl)pyridin-4-yl]acetyl}piperidine-3-carboxamide
CSc1ccccc1CN2C[C@@H](CCC2=O)C(N)=O	A1B2Q	(3s)-1-{[2-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
CSc1ccccc1CN2C[C@H](CCC2=O)C(N)=O	A1B2R	(3s)-1-{[2-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
CSCC1(CC1)CC(=O)N2CCC[C@@H](C2)C(N)=O	A1B2S	(3s)-1-({1-[(methylsulfanyl)methyl]cyclopropyl}acetyl)piperidine-3-carboxamide
CSc1cn(C)nc1NC(=O)N2CCC[C@@H](C2)C(N)=O	A1B2T	(3s)-n~1~-[1-methyl-4-(methylsulfanyl)-1h-pyrazol-3-yl]piperidine-1,3-dicarboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)C2CCSCC2	A1B2U	(3s)-1-(thiane-4-carbonyl)piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)CC2CSC2	A1B2V	(3s)-1-[(thietan-3-yl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)C2(O)CCSCC2	A1B2W	(3s)-1-(4-hydroxythiane-4-carbonyl)piperidine-3-carboxamide
CSc1cccc(CN2C[C@@H](CCC2=O)C(N)=O)c1	A1B2X	(3s)-1-{[3-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
CSc1cccc(CN2C[C@H](CCC2=O)C(N)=O)c1	A1B2Y	(3s)-1-{[3-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
CSc1ccccc1N(C)C(=O)N2CCC[C@@H](C2)C(N)=O	A1B2Z	(3s)-n~1~-methyl-n~1~-[2-(methylsulfanyl)phenyl]piperidine-1,3-dicarboxamide
COc1ccc(cc1N(C)C(=O)N2CCC[C@@H](C2)C(N)=O)C(F)(F)F	A1B30	(3s)-n~1~-[2-methoxy-5-(trifluoromethyl)phenyl]-n~1~-methylpiperidine-1,3-dicarboxamide
COc1cc(Br)c(CC(=O)N2CCC[C@@H](C2)C(N)=O)cc1OC	A1B31	(3s)-1-[(2-bromo-4,5-dimethoxyphenyl)acetyl]piperidine-3-carboxamide
C[C@]12CC[C@H](OC(=O)C3CC3)[C@@](C)(COC(=O)C4CC4)[C@H]1C[C@H](O)[C@@]5(C)OC6=C([C@H](O)[C@H]25)C(=O)OC(=C6)c7cccnc7	A1B32	afidopyropen
CSc1ccccc1C(=O)N2CCC[C@@H](C2)C(N)=O	A1B33	(3s)-1-[2-(methylsulfanyl)benzoyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCC(=O)N(C1)Cc2cccc3[nH]ccc23	A1B34	(3s)-1-[(1h-indol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
CSc1ccccc1NC(=O)N2CC[C@@H](C2)C(N)=O	A1B35	(3s)-n~1~-[2-(methylsulfanyl)phenyl]pyrrolidine-1,3-dicarboxamide
CSc1ccc(Br)cc1CC(=O)N2CC[C@@H](C2)C(N)=O	A1B36	(3s)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}pyrrolidine-3-carboxamide
C[C@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2[nH]ncc2	A1B38	(3s)-1-[(2s)-2-(1h-pyrazol-5-yl)propanoyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCC(=O)N(C1)Cc2ccc3[nH]ccc3c2	A1B39	(3s)-1-[(1h-indol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
CSc1ccccc1CC(=O)N2CCC[C@@H](C2)[S](N)(=O)=O	A1B3A	(3s)-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-sulfonamide
CC(C)[C@@H](NC(=O)C(F)(F)F)C(=O)N[C@@H]1CN(CC[C@H]1c2cc(F)cc(Cl)c2)C(=O)c3cncc4cccnc34	A1B3B	n-[(3s,4s)-4-(3-chloro-5-fluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-n~2~-(trifluoroacetyl)-d-valinamide
CSc1ccccc1CC(=O)N2CCC[C@@H](C2)C(F)F	A1B3C	1-[(3s)-3-(difluoromethyl)piperidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one
CSc1ccccc1CC(=O)N2CCO[C@@H](C2)C(N)=O	A1B3D	(2s)-4-{[2-(methylsulfanyl)phenyl]acetyl}morpholine-2-carboxamide
CSc1ccccc1CC(=O)N2CCC[C@H](CF)C2	A1B3E	1-[(3s)-3-(fluoromethyl)piperidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one
CSc1ccccc1CC(=O)N2CCc3nccc(O)c3C2	A1B3F	1-(4-hydroxy-7,8-dihydro-1,6-naphthyridin-6(5h)-yl)-2-[2-(methylsulfanyl)phenyl]ethan-1-one
CSc1ccccc1CC(=O)N2CCC[C@@](F)(C2)C(N)=O	A1B3G	(3r)-3-fluoro-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide
CSc1ccccc1CC(=O)N2CCC3=C(C2)C(=O)NC=N3	A1B3H	6-{[2-(methylsulfanyl)phenyl]acetyl}-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3h)-one
CSc1nccnc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1B3I	(3s)-1-{[3-(methylsulfanyl)pyrazin-2-yl]acetyl}piperidine-3-carboxamide
COc1ccc(cc1CC(=O)N2CCS[C@H](C2)C(N)=O)C(F)(F)F	A1B3J	(2s)-4-{[2-methoxy-5-(trifluoromethyl)phenyl]acetyl}thiomorpholine-2-carboxamide
COc1ccc(cc1CC(=O)N2CCS[C@@H](C2)C(N)=O)C(F)(F)F	A1B3K	(2s)-4-{[2-methoxy-5-(trifluoromethyl)phenyl]acetyl}thiomorpholine-2-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)C[C@@H]2CSCCS2	A1B3L	(3s)-1-{[(2r)-1,4-dithian-2-yl]acetyl}piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H]2CCSC2	A1B3M	(3s)-1-[(3r)-thiolane-3-carbonyl]piperidine-3-carboxamide
CSc1ccccc1CC(=O)N2CCC[C@@H]3[C@H]2CNC3=O	A1B3N	(4ar,7as)-1-{[2-(methylsulfanyl)phenyl]acetyl}octahydro-5h-pyrrolo[3,4-b]pyridin-5-one
CSc1ccccc1CC(=O)N2CCC[C@H](O)C2	A1B3O	1-[(3s)-3-hydroxypiperidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one
CSc1ccccc1CC(=O)N2CC[C@@](O)(C2)c3c[nH]nn3	A1B3P	1-[(3r)-3-hydroxy-3-(1h-1,2,3-triazol-4-yl)pyrrolidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one
NC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2CSc3ccccc23	A1B3Q	(3s)-1-[(3s)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidine-3-carboxamide
CSc1ccccc1CC(=O)N2CCC[C@H](CCO)C2	A1B3R	1-[(3r)-3-(2-hydroxyethyl)piperidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one
CSc1cncnc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1B3S	(3s)-1-{[5-(methylsulfanyl)pyrimidin-4-yl]acetyl}piperidine-3-carboxamide
CSc1ccccc1OC(=O)N2CCC[C@@H](C2)C(N)=O	A1B3T	2-(methylsulfanyl)phenyl (3s)-3-carbamoylpiperidine-1-carboxylate
CSc1ccncc1NC(=O)N2CCC[C@@H](C2)C(N)=O	A1B3U	(3s)-n~1~-[4-(methylsulfanyl)pyridin-3-yl]piperidine-1,3-dicarboxamide
CSc1ccncc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1B3V	(3s)-1-{[4-(methylsulfanyl)pyridin-3-yl]acetyl}piperidine-3-carboxamide
COc1ccc(Cl)cc1OC(=O)N2CCC[C@@H](C2)C(N)=O	A1B3W	5-chloro-2-methoxyphenyl (3s)-3-carbamoylpiperidine-1-carboxylate
CC(=O)N1[C@H](Cc2ccccc12)C(=O)N3CCC[C@@H](C3)C(N)=O	A1B3X	(3s)-1-[(2s)-1-acetyl-2,3-dihydro-1h-indole-2-carbonyl]piperidine-3-carboxamide (non-preferred name)
Cn1ncc2ccc(CN3C[C@H](CCC3=O)C(N)=O)cc12	A1B3Y	(3s)-1-[(1-methyl-1h-indazol-6-yl)methyl]-6-oxopiperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccccc2C(N)=O	A1B3Z	(3s)-1-[(2-carbamoylphenyl)acetyl]piperidine-3-carboxamide
CSc1ccccc1CC(=O)N2C[C@@H]3C[C@@]3(C2)C(N)=O	A1B40	(1r,5r)-3-{[2-(methylsulfanyl)phenyl]acetyl}-3-azabicyclo[3.1.0]hexane-1-carboxamide
CSc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(N)=O)N3CCCC3=O	A1B42	(3s)-n~1~-[2-(methylsulfanyl)-5-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1,3-dicarboxamide
Cn1cc(CC(=O)N2C[C@H](C[C@H]3C[C@@H]23)C(N)=O)cn1	A1B43	(1s,4s,6r)-2-[(1-methyl-1h-pyrazol-4-yl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide
Cn1nc(CC(=O)N2CC(C2)C(N)=O)c3ccccc13	A1B44	1-[(1-methyl-1h-indazol-3-yl)acetyl]azetidine-3-carboxamide
CSc1cscc1CC(=O)N2CC(C2)C(N)=O	A1B45	1-{[4-(methylsulfanyl)thiophen-3-yl]acetyl}azetidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc(C=C)n2	A1B46	(3s)-1-[(6-ethenylpyridin-2-yl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccnc2C=C	A1B47	(3s)-1-[(2-ethenylpyridin-3-yl)acetyl]piperidine-3-carboxamide
CSc1nc2CCCCc2cc1NC(=O)N3CCC[C@@H](C3)C(N)=O	A1B48	(3s)-n~1~-[2-(methylsulfanyl)-5,6,7,8-tetrahydroquinolin-3-yl]piperidine-1,3-dicarboxamide
COc1cccc(CN2C[C@H](CCC2=O)C(N)=O)c1	A1B49	(3s)-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2SCCc3sccc23	A1B4A	(3s)-1-[(4s)-6,7-dihydro-4h-thieno[3,2-c]thiopyran-4-carbonyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cc(F)c(F)cc2Br	A1B4B	(3s)-1-[(2-bromo-4,5-difluorophenyl)acetyl]piperidine-3-carboxamide
CSc1ncccc1NC(=O)N2CCC[C@@H](C2)C(N)=O	A1B4C	(3s)-n~1~-[2-(methylsulfanyl)pyridin-3-yl]piperidine-1,3-dicarboxamide
CSc1ccccc1CC(=O)N2C[C@@H](C)C[C@@H](C2)C(N)=O	A1B4D	(3s,5s)-5-methyl-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide
NC(=O)[C@H]1CCC(=O)N(C1)Cc2ccccc2c3cccnc3	A1B4E	(3s)-6-oxo-1-{[(2p)-2-(pyridin-3-yl)phenyl]methyl}piperidine-3-carboxamide
Cc1cccc(CN2C[C@H](CCC2=O)C(N)=O)c1	A1B4F	(3s)-1-[(3-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
Cc1[nH]c2ccc(F)c(CN3C[C@H](CCC3=O)C(N)=O)c2n1	A1B4G	(3s)-1-[(5-fluoro-2-methyl-1h-1,3-benzimidazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
CSc1ccccc1N2C[C@H](CCC2=O)C(N)=O	A1B4H	(3s)-1-[2-(methylsulfanyl)phenyl]-6-oxopiperidine-3-carboxamide
NC(=O)[C@H]1CCC(=O)N(C1)Cc2cccc(Cl)c2	A1B4I	(3s)-1-[(3-chlorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CSc1ncccc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1B4J	(3s)-1-{[2-(methylsulfanyl)pyridin-3-yl]acetyl}piperidine-3-carboxamide
CSc1cccnc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1B4K	(3s)-1-{[3-(methylsulfanyl)pyridin-2-yl]acetyl}piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3ccoc23	A1B4L	(3s)-1-[(1-benzofuran-7-yl)acetyl]piperidine-3-carboxamide
COc1ncccc1N[S](=O)(=O)N2CCC[C@@H](C2)C(N)=O	A1B4N	(3s)-1-[(2-methoxypyridin-3-yl)sulfamoyl]piperidine-3-carboxamide
C[C@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2nc(F)ccc2Cl	A1B4O	(3s)-1-[(2s)-2-(3-chloro-6-fluoropyridin-2-yl)propanoyl]piperidine-3-carboxamide
CSc1ccccc1CC(=O)N2CCC[C@@](O)(C2)C(N)=O	A1B4P	(3r)-3-hydroxy-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2CCSc3ccccc23	A1B4R	(3s)-1-[(4s)-3,4-dihydro-2h-1-benzothiopyran-4-carbonyl]piperidine-3-carboxamide
CSc1cc2NC(=O)CCc2cc1NC(=O)N3CCC[C@@H](C3)C(N)=O	A1B4S	(3s)-n~1~-[7-(methylsulfanyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]piperidine-1,3-dicarboxamide
CCc1ccsc1CN2C[C@H](CCC2=O)C(N)=O	A1B4T	(3s)-1-[(3-ethylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Nc2ccccc2SC3CC3	A1B4U	(3s)-n~1~-[2-(cyclopropylsulfanyl)phenyl]piperidine-1,3-dicarboxamide
COCC12CC(CN1C(=O)Cc3ccccc3OC)(C2)C(N)=O	A1B4V	(1r,4r)-1-(methoxymethyl)-2-[(2-methoxyphenyl)acetyl]-2-azabicyclo[2.1.1]hexane-4-carboxamide
COc1ccncc1CC(=O)N2C[C@H](C[C@@H]3CCCC[C@@H]23)C(N)=O	A1B4W	(3s,4ar,8ar)-1-[(4-methoxypyridin-3-yl)acetyl]decahydroquinoline-3-carboxamide
Cn1ncc2ccc(CN3C[C@@H](CCC3=O)C(N)=O)cc12	A1B4X	(3s)-1-[(1-methyl-1h-indazol-6-yl)methyl]-6-oxopiperidine-3-carboxamide
CSc1ccc2ncccc2c1NC(=O)N3CCC[C@@H](C3)C(N)=O	A1B4Y	(3s)-n~1~-[6-(methylsulfanyl)quinolin-5-yl]piperidine-1,3-dicarboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ncncc2Cl	A1B4Z	(3s)-1-[(5-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide
CSc1ccc(Br)cc1CC(=O)N2C[C@H](CC[C@H]2C)C(N)=O	A1B50	(3s,6r)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}-6-methylpiperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)[S](=O)(=O)Cc2ccccc2C=C	A1B51	(3s)-1-[(2-ethenylphenyl)methanesulfonyl]piperidine-3-carboxamide
CSc1ccc(Br)cc1CC(=O)N2C[C@@H](CC[C@@H]2C)C(N)=O	A1B52	(3s,6r)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}-6-methylpiperidine-3-carboxamide
CNC(=O)[C@H](N1C[C@H](CC1=O)C(N)=O)c2cccc(C)c2	A1B53	(3s)-1-[(1s)-2-(methylamino)-1-(3-methylphenyl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
COc1cccc(SC(C)C)c1NC(=O)N2CCC[C@@H](C2)C(N)=O	A1B54	(3s)-n~1~-{2-methoxy-6-[(propan-2-yl)sulfanyl]phenyl}piperidine-1,3-dicarboxamide
CCCSc1cccc(OC)c1NC(=O)N2CCC[C@@H](C2)C(N)=O	A1B55	(3s)-n~1~-[2-methoxy-6-(propylsulfanyl)phenyl]piperidine-1,3-dicarboxamide
CSc1ccc2scnc2c1NC(=O)N3CCC[C@@H](C3)C(N)=O	A1B56	(3s)-n~1~-[5-(methylsulfanyl)-1,3-benzothiazol-4-yl]piperidine-1,3-dicarboxamide
COc1ccc(Cl)cc1N[S](=O)(=O)N2CCC[C@@H](C2)C(N)=O	A1B57	(3s)-1-[(5-chloro-2-methoxyphenyl)sulfamoyl]piperidine-3-carboxamide
NC(=O)C12CC(CN(C1)C(=O)Cc3ccccc3Cl)C2	A1B58	(1s,5s)-3-[(2-chlorophenyl)acetyl]-3-azabicyclo[3.1.1]heptane-1-carboxamide
CSc1ccc(cc1CC(=O)N2CCC[C@@H](C2)C(N)=O)C3CC3	A1B59	(3s)-1-{[5-cyclopropyl-2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide
CSc1ncncc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1B5A	(3s)-1-{[4-(methylsulfanyl)pyrimidin-5-yl]acetyl}piperidine-3-carboxamide
CSc1ccccc1CC(=O)N2C[C@@H](C[C@@H](C2)C(N)=O)C(N)=O	A1B5B	(3r,5s)-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3,5-dicarboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3CCSc23	A1B5C	(3s)-1-[(2,3-dihydro-1-benzothiophen-7-yl)acetyl]piperidine-3-carboxamide
Cn1ccnc1[C@H](N2C[C@H](CC2=O)C(N)=O)c3ccccc3	A1B5E	(3s)-1-[(s)-(1-methyl-1h-imidazol-2-yl)(phenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CSc1ccccc1CC(=O)N2C[C@H](C)C[C@@H](C2)C(N)=O	A1B5F	(3s,5r)-5-methyl-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide
NC(=O)[C@@H]1CCC(=O)N(C1)[C@@H]2CCCc3ccccc23	A1B5G	(3s)-6-oxo-1-[(1r)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide
CSc1ccccc1CCN2C[C@H](CC2=O)C(N)=O	A1B5H	(3s)-1-{2-[2-(methylsulfanyl)phenyl]ethyl}-5-oxopyrrolidine-3-carboxamide
NC(=O)[C@H]1CCC(=O)N(C1)[C@@H]2CCCc3ccccc23	A1B5I	(3s)-6-oxo-1-[(1r)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccnc2Cl	A1B5J	(3s)-1-[(2-chloropyridin-3-yl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cncnc2Cl	A1B5K	(3s)-1-[(4-chloropyrimidin-5-yl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc(n2)C#N	A1B5L	(3s)-1-[(6-cyanopyridin-2-yl)acetyl]piperidine-3-carboxamide
Cn1cc(N[S](=O)(=O)N2CCC[C@@H](C2)C(N)=O)cn1	A1B5M	(3s)-1-[(1-methyl-1h-pyrazol-4-yl)sulfamoyl]piperidine-3-carboxamide
CN(C(=O)N1CC[C@@H](C1)C(N)=O)c2cccc(C)c2	A1B5N	(3s)-n~1~-methyl-n~1~-(3-methylphenyl)pyrrolidine-1,3-dicarboxamide
CS[C@@H]1CCCC[C@H]1OC(=O)N2CCC[C@@H](C2)C(N)=O	A1B5O	(1r,2s)-2-(methylsulfanyl)cyclohexyl (3s)-3-carbamoylpiperidine-1-carboxylate
Cc1[nH]c2cc(ccc2c1CCN3C[C@H](CCC3=O)C(N)=O)C#N	A1B5P	(3s)-1-[2-(6-cyano-2-methyl-1h-indol-3-yl)ethyl]-6-oxopiperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3ncsc23	A1B5Q	(3s)-1-[(1,3-benzothiazol-7-yl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccnc(Cl)n2	A1B5R	(3s)-1-[(2-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide
C[C@@H]1CCCC[C@H]1OC(=O)N2CCC[C@@H](C2)C(N)=O	A1B5S	(1s,2r)-2-methylcyclohexyl (3s)-3-carbamoylpiperidine-1-carboxylate
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cncnc2C#N	A1B5T	(3s)-1-[(4-cyanopyrimidin-5-yl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCC(=O)N(C1)[C@H]2CCCc3ccccc23	A1B5U	(3s)-6-oxo-1-[(1s)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide
CSc1ccc(Br)cc1CC(=O)N2CCC[C@@H](CC2)C(N)=O	A1B5V	(4s)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}azepane-4-carboxamide
CSc1ccncc1N[S](=O)(=O)N2CCC[C@@H](C2)C(N)=O	A1B5X	(3s)-1-{[4-(methylsulfanyl)pyridin-3-yl]sulfamoyl}piperidine-3-carboxamide
CSc1ccccc1CC(=O)N2C[C@H](C[C@H]3C[C@@H]23)C(N)=O	A1B5Y	(1s,4s,6r)-2-{[2-(methylsulfanyl)phenyl]acetyl}-2-azabicyclo[4.1.0]heptane-4-carboxamide
CSc1cscc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1B5Z	(3s)-1-{[4-(methylsulfanyl)thiophen-3-yl]acetyl}piperidine-3-carboxamide
OC(=O)c1ccc(cc1)c2ccc(O[P](O)(O)=O)cc2	A1B60	4'-(phosphonooxy)[1,1'-biphenyl]-4-carboxylic acid
NC1=Nc2sc(CCCCc3csc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3F)cc2C(=O)N1	A1B62	n-{4-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluorothiophene-2-carbonyl}-l-glutamic acid
C[C@H](N1CCOCC1)C(=O)N(C)c2cc3nc([nH]c3cc2C)c4n[nH]c5C[C@@]6(C)C[C@H]6Cc45	A1B66	(2s)-n-methyl-n-{6-methyl-2-[(4as,5ar)-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl]-1h-1,3-benzimidazol-5-yl}-2-(morpholin-4-yl)propanamide
Cc1ncc(CO[P](O)(O)=O)c(C=NCCCCNC(N)=N)c1O	A1B68	[(4r)-4-{(e)-[(4-carbamimidamidobutyl)imino]methyl}-6-methyl-5-oxo-4,5-dihydropyridin-3-yl]methyl dihydrogen phosphate
CSc1ccccc1CC(=O)N2CC3CC2(C3)CC(N)=O	A1B6A	2-[(1s,4s)-2-{[2-(methylsulfanyl)phenyl]acetyl}-2-azabicyclo[2.1.1]hexan-1-yl]acetamide
Cc1ccccc1CC(=O)N2CC3CC(C3)(C2)C(N)=O	A1B6B	(1s,5s)-3-[(2-methylphenyl)acetyl]-3-azabicyclo[3.1.1]heptane-1-carboxamide
CSc1cccc2OCCCN(C(=O)N3CCC[C@@H](C3)C(N)=O)c12	A1B6C	(3s)-1-[6-(methylsulfanyl)-3,4-dihydro-1,5-benzoxazepine-5(2h)-carbonyl]piperidine-3-carboxamide
CSc1ccc(Br)cc1CC(=O)N2C[C@@H](CC[C@H]2C)C(N)=O	A1B6D	(3s,6r)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}-6-methylpiperidine-3-carboxamide
OC(=O)c1coc2C[C@H](CCc12)c3ccccc3Br	A1B6F	(6s)-6-(2-bromophenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
COc1cccc(Br)c1[C@@H]2CCc3c(C2)occ3C(O)=O	A1B6G	(6r)-6-(2-bromo-6-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
COc1cc(ccc1Cl)[C@H]2CCc3c(C2)occ3C(O)=O	A1B6H	(6s)-6-(4-chloro-3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
COc1ccc(OC)c(c1)[C@H]2CCc3c(C2)occ3C(O)=O	A1B6I	(6s)-6-(2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
OC(=O)c1coc2C[C@H](CCc12)c3ccccc3	A1B6J	(6s)-6-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
OC(=O)c1coc2C[C@@H](CCc12)c3sc(Cl)cc3	A1B6K	(6r)-6-(5-chlorothiophen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
OC(=O)c1coc2C[C@@H](CCc12)c3sccc3Br	A1B6L	(6r)-6-(3-bromothiophen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
OC(O)[C@@H]1CO[C@@H]2C[C@H](CC[C@@H]12)c3ccccc3O	A1B6M	[(3s,3as,6s,7ar)-6-(2-hydroxyphenyl)octahydro-1-benzofuran-3-yl]methanediol
COc1cccc(OC)c1[C@H]2CCc3c(C2)occ3C(O)=O	A1B6N	(6s)-6-(2,6-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
COc1cccc(c1)[C@H]2CCc3c(C2)occ3C(O)=O	A1B6O	(6s)-6-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
OC(=O)c1coc2C[C@@H](CCc12)c3ccccc3F	A1B6P	(6r)-6-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
CC(C)Oc1ccccc1[C@H]2CCc3c(C2)occ3C(O)=O	A1B6Q	(6s)-6-{2-[(propan-2-yl)oxy]phenyl}-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
OC(=O)c1coc2C[C@H](CCc12)c3ccc(Cl)cc3	A1B6R	(6s)-6-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
OC(=O)c1coc2C[C@@H](CCc12)c3cccc[n]3O	A1B6S	(6~{r})-6-(1-oxidanylpyridin-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
OC(=O)c1coc2C[C@H](CCc12)c3ccccc3Oc4ccccc4	A1B6T	(6s)-6-(2-phenoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
COc1cc(Cl)ccc1[C@@H]2CCc3c(C2)occ3C(O)=O	A1B6U	(6r)-6-(4-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
COc1cccc([C@H]2CCc3c(C2)occ3C(O)=O)c1Cl	A1B6V	(6s)-6-(2-chloro-3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
OC(=O)c1coc2C[C@H](CCc12)c3cccc(Cl)c3Cl	A1B6W	(6s)-6-(2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
OC(=O)c1coc2C[C@H](CCc12)[C@@H]3C[C@H](Br)CS3	A1B6X	(6s)-6-[(2s,4s)-4-bromothiolan-2-yl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
CC(C)CN(Cc1ccc(cn1)C(F)(F)F)C(=O)c2ccc3nc(N)c(C)cc3c2	A1B6Y	2-amino-3-methyl-n-(2-methylpropyl)-n-{[5-(trifluoromethyl)pyridin-2-yl]methyl}quinoline-6-carboxamide
COC(=O)CC[C@@H](N)C(=O)OC	A1B6Z	dimethyl d-glutamate
CC(C)(C)OC(=O)NCCCC[C@H](CO)C(O)=O	A1B70	(2r)-6-[(tert-butoxycarbonyl)amino]-2-(hydroxymethyl)hexanoic acid
CC(C)(C)OC(=O)NCCCC[C@@H](CO)C(O)=O	A1B71	(2s)-6-[(tert-butoxycarbonyl)amino]-2-(hydroxymethyl)hexanoic acid
C[C@H](N1CCCCCC1)C(=O)c2c[nH]c3ccccc23	A1B72	(2s)-2-(azepan-1-yl)-1-(1h-indol-3-yl)propan-1-one
FC(F)(F)c1ccc(cc1)c2csc(CNC(=O)[C@H]3CCCN(C3)C(=O)CO[C@H]4CCCNC4)n2	A1B73	(3s)-1-({[(3s)-piperidin-3-yl]oxy}acetyl)-n-({4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}methyl)piperidine-3-carboxamide
CCONC(=O)N1CCC[C@@H](C1)C(=O)N[C@@H](C)c2scc(n2)c3ccc(cc3)C#N	A1B74	(3s)-n~3~-{(1s)-1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]ethyl}-n~1~-ethoxypiperidine-1,3-dicarboxamide
COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)NCC[C@@H]3CCCN3)cc1	A1B75	(2r,3s,4s)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl {2-[(2s)-pyrrolidin-2-yl]ethyl}carbamate
COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)NCc3cccc(F)c3)cc1	A1B76	(2r,3s,4s)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl [(3-fluorophenyl)methyl]carbamate
CN(C)Cc1cc2n(C)c3C(=O)N(Cc4cccc(C)n4)N=Cc3c2cc1F	A1B77	7-[(dimethylamino)methyl]-8-fluoro-5-methyl-3-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-4h-pyridazino[4,5-b]indol-4-one
CCN(CC)CCn1c(Cc2ccc(OCCF)cc2)nc3cc(ccc13)[N+]([O-])=O	A1B79	n,n-diethyl-2-(2-{[4-(2-fluoroethoxy)phenyl]methyl}-5-nitro-1h-1,3-benzimidazol-1-yl)ethan-1-amine
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C[C@H]3CCNC3=O)[C@H](O)c4sc5ccc(I)cc5n4)C2(C)C	A1B7A	(1r,2s,5s)-n-{(1s,2r)-1-hydroxy-1-(5-iodo-1,3-benzothiazol-2-yl)-3-[(3r)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CC(C)(C)[C@@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)c4sc5ccc(Br)cc5n4)C2(C)C	A1B7B	(1r,2s,5s)-n-{(1s,2s)-1-(5-bromo-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-d-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)c4sc5ccc(Cl)cc5n4)C2(C)C	A1B7C	(1r,2s,5s)-n-{(1s,2s)-1-(5-chloro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CC[C@@H](Nc1sc(SCC(=O)NCC2CCCCC2)nn1)c3ccccc3	A1B7E	n-(cyclohexylmethyl)-2-[(5-{[(1r)-1-phenylpropyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CC#CCN1C(=O)c2ccc(F)cc2Sc3cc(NC(=O)c4ccc5OC(=O)N(C)c5c4)ccc13	A1B7F	n-[10-(but-2-yn-1-yl)-3-fluoro-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-7-yl]-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide
Cc1cc(ccc1Nc2ncc(c(n2)N3CCC[C@](C)(O)C3)C(F)(F)F)[S](=O)(=O)N[C@H]4CC[C@@H](CC4)CN5CCN(CC5)c6ccc([C@H]7C=CC(=O)NC7=O)c(Cl)c6	A1B7G	n-{(1r,4s)-4-[(4-{3-chloro-4-[(3r)-2,6-dioxo-1,2,3,6-tetrahydropyridin-3-yl]phenyl}piperazin-1-yl)methyl]cyclohexyl}-4-({4-[(3s)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl}amino)-3-methylbenzene-1-sulfonamide
CN[S](=O)(=O)c1ccc(Nc2ncc(c(n2)[C@H]3CC[C@@](C)(O)CC3)C(F)(F)F)c(C)c1	A1B7H	4-({4-[(1s,4s)-4-hydroxy-4-methylcyclohexyl]-5-(trifluoromethyl)pyrimidin-2-yl}amino)-n,3-dimethylbenzene-1-sulfonamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N=C(CNC=O)O[P](O)(O)=O	A1B7I	n-[2-formamido-1-(phosphonooxy)ethylidene]-5-o-phosphono-beta-d-ribofuranosylamine
COc1ccc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(OC)cc3)C(=O)CCl)cc1	A1B7J	(2r)-4-(chloroacetyl)-1-(4-methoxybenzene-1-sulfonyl)-n-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5cc(F)c(C)c6CC[C@H](N)c4c56)C2=O	A1B7L	exatecan
Cc1cc2N=C3C(=O)NC(=O)N=C3N(CC=O)c2cc1C	A1B7N	(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2h)-yl)acetaldehyde
CN1CCC[C@H]1COc2nc3CN(CCc3c(n2)N4CCN([C@@H](CC#N)C4)C(=O)[C@H](F)Cc5ccccn5)c6cccc7cccc(Cl)c67	A1B7P	{(2s)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2s)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(3r)-3-fluoro-3-(pyridin-2-yl)propanoyl]piperazin-2-yl}acetonitrile
Oc1cc2ccc(F)c(C#C)c2c(c1)c3ncc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7CCN(CC7)C(=O)[C@@H](F)Cc8sccn8	A1B7Q	(2s)-1-{4-[(7p)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-{[(2r,4r,7as)-2-fluorotetrahydro-1h-pyrrolizin-7a(5h)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl}-2-fluoro-3-(1,3-thiazol-2-yl)propan-1-one
Cc1ccc(nc1)c2n[nH]cc2c3ccnc4ccccc34	A1B7R	(4m)-4-[3-(5-methylpyridin-2-yl)-1h-pyrazol-4-yl]quinoline
C1CN(CCN1)c2cc(c3ccncc3)c(nn2)c4ccc5ccccc5c4	A1B7S	(3p)-3-(naphthalen-2-yl)-6-(piperazin-1-yl)-4-(pyridin-4-yl)pyridazine
Fc1cc(F)cc(c1)C(=O)N(Cc2cccnc2)Cc3cccc(Cl)c3Cl	A1B7T	n-[(2,3-dichlorophenyl)methyl]-3,5-difluoro-n-[(pyridin-3-yl)methyl]benzamide
CNc1cc(CN(Cc2cccc(Cl)c2Cl)C(=O)c3cc(F)cc(F)c3)cnc1C(O)=O	A1B7U	5-({n-[(2,3-dichlorophenyl)methyl]-3,5-difluorobenzamido}methyl)-3-(methylamino)pyridine-2-carboxylic acid
OC(=O)c1ccc(CN(Cc2cccc(Cl)c2Cl)C(=O)c3cc(F)cc(F)c3)cn1	A1B7V	5-({n-[(2,3-dichlorophenyl)methyl]-3,5-difluorobenzamido}methyl)pyridine-2-carboxylic acid
CN1CCC[C@H]1COc2nc3CN(CCc3c(n2)N4CCN([C@@H](CC#N)C4)C(=O)C(F)=C)c5cccc6cccc(Cl)c56	A1B7W	adagrasib
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCCNCc4cccc(c4)c5ccc(Cl)cc5)CCNC(=O)NCc6ccccc6)[C@@H](O)[C@H]3O	A1B7X	5'-{[2-(benzylcarbamamido)ethyl](3-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}propyl)amino}-5'-deoxyadenosine
O[P](O)(=O)CC1=CC(=O)Nc2cc(C3CC3)c(F)cc12	A1B7Y	[(7-cyclopropyl-6-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
Cc1ccc(cc1)[S](=O)(=O)CNC(=O)[C@H](Nc2ccc3CNCc3c2)c4cc(Cl)cc5[nH]ncc45	A1B80	(2r)-2-(6-chloro-1h-indazol-4-yl)-2-[(2,3-dihydro-1h-isoindol-5-yl)amino]-n-[(4-methylbenzene-1-sulfonyl)methyl]acetamide
O=C(Nc1ccc2CNCc2c1)c3ccc4sncc4c3	A1B81	n-(2,3-dihydro-1h-isoindol-5-yl)-1,2-benzothiazole-5-carboxamide
Clc1cc(C(=O)Nc2ccc3CNCc3c2)c4cc[nH]c4n1	A1B82	6-chloro-n-(2,3-dihydro-1h-isoindol-5-yl)-1h-pyrrolo[2,3-b]pyridine-4-carboxamide
O=C(Nc1ccc2CNCc2c1)c3sc4cccnc4c3	A1B83	n-(2,3-dihydro-1h-isoindol-5-yl)thieno[3,2-b]pyridine-2-carboxamide
N#C[C@@H](Nc1ccc2CNCc2c1)c3cncc4ccccc34	A1B84	(2s)-[(2,3-dihydro-1h-isoindol-5-yl)amino](isoquinolin-4-yl)acetonitrile
NCc1cccc(NC(=O)c2cccn3cc(CN4CCCC4)nc23)c1	A1B85	(4s)-n-[3-(aminomethyl)phenyl]-2-[(pyrrolidin-1-yl)methyl]imidazo[1,2-a]pyridine-8-carboxamide
C[C@@H](N)c1ccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)cc1	A1B86	benzyl [3-({4-[(1r)-1-aminoethyl]phenyl}carbamoyl)-5-chlorophenyl]carbamate
NCCc1ccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)cc1	A1B87	benzyl (3-{[4-(2-aminoethyl)phenyl]carbamoyl}-5-chlorophenyl)carbamate
NCCc1cccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1	A1B88	benzyl (3-{[3-(2-aminoethyl)phenyl]carbamoyl}-5-chlorophenyl)carbamate
NCc1cccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1	A1B89	benzyl (3-{[3-(aminomethyl)phenyl]carbamoyl}-5-chlorophenyl)carbamate
NCCCC[C@H](N)C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23	A1B8A	3'-deoxy-3'-(l-lysylamino)adenosine 5'-(dihydrogen phosphate)
CN1CCN(CC1)c2cc(c3ccncc3)c(nn2)c4ccccc4	A1B8B	6-(4-methylpiperazin-1-yl)-3-phenyl-4-(pyridin-4-yl)pyridazine
COc1ccc(cc1)[S](=O)(=O)Nc2cccc(c2)C(=O)Nc3cccc4nonc34	A1B8D	n-(2,1,3-benzoxadiazol-4-yl)-3-(4-methoxybenzene-1-sulfonamido)benzamide
C[C@@H](F)C(=O)N1CCN(C[C@@H]1CC#N)c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(Cl)c56	A1B8E	[(2s)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2s)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
FC(F)(F)c1ccc(cc1)C(=O)Nc2cccc3nonc23	A1B8G	n-(2,1,3-benzoxadiazol-4-yl)-4-(trifluoromethyl)benzamide
O=C(Nc1ccc2CNCc2c1)c3cccc4[nH]cnc34	A1B8H	n-(2,3-dihydro-1h-isoindol-5-yl)-1h-1,3-benzimidazole-4-carboxamide
Clc1cc(ccc1C#N)C(=O)Nc2ccc3CNCc3c2	A1B8I	3-chloro-4-cyano-n-(2,3-dihydro-1h-isoindol-5-yl)benzamide
Fc1cc(cc2cc[nH]c12)C(=O)Nc3ccc4CNCc4c3	A1B8J	n-(2,3-dihydro-1h-isoindol-5-yl)-7-fluoro-1h-indole-5-carboxamide
O=C(Nc1ccc2CNCc2c1)c3cncc4[nH]ncc34	A1B8K	n-(2,3-dihydro-1h-isoindol-5-yl)-1h-pyrazolo[3,4-c]pyridine-4-carboxamide
CC(=O)Nc1cccc(n1)C(=O)Nc2ccc3CNCc3c2	A1B8L	6-acetamido-n-(2,3-dihydro-1h-isoindol-5-yl)pyridine-2-carboxamide
CC1(C)C(=O)Nc2ccc(cc12)C(=O)Nc3ccc4CNCc4c3	A1B8M	n-(2,3-dihydro-1h-isoindol-5-yl)-3,3-dimethyl-2-oxo-2,3-dihydro-1h-indole-5-carboxamide
O=C(Nc1ccc2CNCc2c1)c3ccc4ncsc4c3	A1B8N	n-(2,3-dihydro-1h-isoindol-5-yl)-1,3-benzothiazole-6-carboxamide
CNC(=O)[C@H](Nc1ccc2COC(=O)c2c1)c3cc(Cl)cc4[nH]ncc34	A1B8O	(2r)-2-(6-chloro-1h-indazol-4-yl)-n-methyl-2-[(3-oxo-1,3-dihydro-2-benzofuran-5-yl)amino]acetamide
CCOC(=O)c1ncoc1CNC(=O)[C@H](Nc2ccc3CNCc3c2)c4cc(Cl)cc(c4)C5CC5	A1B8P	ethyl 5-[({(2r)-2-(3-chloro-5-cyclopropylphenyl)-2-[(2,3-dihydro-1h-isoindol-5-yl)amino]acetyl}amino)methyl]-1,3-oxazole-4-carboxylate
Fc1cc2[nH]nnc2c(c1)C(=O)Nc3ccc4CNCc4c3	A1B8Q	n-(2,3-dihydro-1h-isoindol-5-yl)-6-fluoro-1h-1,2,3-benzotriazole-4-carboxamide
FC(F)(F)c1[nH]c2c(cccc2C(=O)Nc3ccc4CNCc4c3)n1	A1B8R	n-(2,3-dihydro-1h-isoindol-5-yl)-2-(trifluoromethyl)-1h-1,3-benzimidazole-7-carboxamide
Clc1ccc(n2cncn2)c(c1)C(=O)Nc3ccc4CNCc4c3	A1B8S	(2p)-5-chloro-n-(2,3-dihydro-1h-isoindol-5-yl)-2-(1h-1,2,4-triazol-1-yl)benzamide
Clc1cc2[nH]ncc2c(c1)[C@@H](Nc3ccc4CNCc4c3)C(=O)NC5CCOCC5	A1B8T	(2r)-2-(6-chloro-1h-indazol-4-yl)-2-[(2,3-dihydro-1h-isoindol-5-yl)amino]-n-(oxan-4-yl)acetamide
Nc1noc2cccc(C(=O)Nc3ccc4CNCc4c3)c12	A1B8U	3-amino-n-(2,3-dihydro-1h-isoindol-5-yl)-1,2-benzoxazole-4-carboxamide
Cn1cc2c(cccc2C(=O)Nc3ccc4CNCc4c3)n1	A1B8V	n-(2,3-dihydro-1h-isoindol-5-yl)-2-methyl-2h-indazole-4-carboxamide
Brc1cc2NC(=O)Nc2c(c1)C(=O)Nc3ccc4CNCc4c3	A1B8W	6-bromo-n-(2,3-dihydro-1h-isoindol-5-yl)-2-oxo-2,3-dihydro-1h-1,3-benzimidazole-4-carboxamide
Clc1cc2[nH]ncc2c(c1)[C@@H](Nc3ccc4CNCc4c3)C(=O)NCC5CCOCC5	A1B8X	(2r)-2-(6-chloro-1h-indazol-4-yl)-2-[(2,3-dihydro-1h-isoindol-5-yl)amino]-n-[(oxan-4-yl)methyl]acetamide
C[C@H]1CC2(CN1C(=O)Nc3ccc4CNCc4c3)CC(F)(F)C2	A1B8Y	(7r)-n-(2,3-dihydro-1h-isoindol-5-yl)-2,2-difluoro-7-methyl-6-azaspiro[3.4]octane-6-carboxamide
Clc1ccc(n2ccnc2)c(c1)C(=O)Nc3ccc4CNCc4c3	A1B8Z	(2m)-5-chloro-n-(2,3-dihydro-1h-isoindol-5-yl)-2-(1h-imidazol-1-yl)benzamide
OC(=O)CCCCCCCCCCCCCCCCCCC(O)=O	A1B90	icosanedioic acid
[O-][N+](=O)c1ccc(NCCOCCOc2ccc3cc(ncc3c2)n4ccc5ccncc45)c6nonc16	A1B91	7-nitro-n-[2-(2-{[(3p)-3-(1h-pyrrolo[2,3-c]pyridin-1-yl)isoquinolin-7-yl]oxy}ethoxy)ethyl]-2,1,3-benzoxadiazol-4-amine
Cc1ccn(n1)c2nc(NC3CCC(F)(F)CC3)cc(n2)N4CCOCC4	A1B92	rimtuzalcap
C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@H](S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O	A1B93	(2s,3r,4r)-4-({(3s,5s)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(2s,3r)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC\C(C)=C\CC\C(C)=C/CO[P](O)(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	A1B94	undecaprenyl phosphate-glucose
CNc1ncnc2n(CC(C)(C)O)nc(c3ccc4cc(OC5CC5)ccc4c3)c12	A1B95	1-[(3p)-3-[6-(cyclopropyloxy)naphthalen-2-yl]-4-(methylamino)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol
CN1CCC(CC1)Cn2nc(c3ccc4NC(=O)C=Cc4c3)c5c(N)ncnc25	A1B96	(6m)-6-{4-amino-1-[(1-methylpiperidin-4-yl)methyl]-1h-pyrazolo[3,4-d]pyrimidin-3-yl}quinolin-2(1h)-one
COc1cc(cc(OC)c1OC)C(=O)c2[nH]cc(n2)c3cccc4[nH]ncc34	A1B97	[(4m)-4-(1h-indazol-4-yl)-1h-imidazol-2-yl](3,4,5-trimethoxyphenyl)methanone
Cn1ncc2c1nc(cc2C(=O)Nc3ccc4CNCc4c3)C5CC5	A1B9A	6-cyclopropyl-n-(2,3-dihydro-1h-isoindol-5-yl)-1-methyl-1h-pyrazolo[3,4-b]pyridine-4-carboxamide
CCCNC(=O)[C@H](Nc1ccc2CNCc2c1)c3cc(Cl)cc4[nH]ncc34	A1B9B	(2r)-2-(6-chloro-1h-indazol-4-yl)-2-[(2,3-dihydro-1h-isoindol-5-yl)amino]-n-propylacetamide
Brc1cc2[nH]ccc2c(c1)C(=O)Nc3ccc4CNCc4c3	A1B9C	6-bromo-n-(2,3-dihydro-1h-isoindol-5-yl)-1h-indole-4-carboxamide
Brc1cc2ccccc2c(c1)C(=O)Nc3ccc4CNCc4c3	A1B9D	3-bromo-n-(2,3-dihydro-1h-isoindol-5-yl)naphthalene-1-carboxamide
FC(F)CNC(=O)[C@H](Nc1ccc2CNCc2c1)c3cc(Cl)cc(c3)C4CC4	A1B9E	(2r)-2-(3-chloro-5-cyclopropylphenyl)-n-(2,2-difluoroethyl)-2-[(2,3-dihydro-1h-isoindol-5-yl)amino]acetamide
Fc1cc2[nH]ncc2c(c1)C(=O)Nc3ccc4CNCc4c3	A1B9F	n-(2,3-dihydro-1h-isoindol-5-yl)-6-fluoro-1h-indazole-4-carboxamide
Clc1cc2[nH]ncc2c(c1)C(=O)Nc3ccc4OCCNCc4c3	A1B9G	6-chloro-n-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-1h-indazole-4-carboxamide
Cc1ccc(OCC(=O)Nc2onc(c2)c3ccc(F)cc3)cc1C	A1B9H	2-(3,4-dimethylphenoxy)-n-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]acetamide
Cc1[nH]c2c(cc(Cl)cc2C(=O)Nc3ccc4CNCc4c3)n1	A1B9I	5-chloro-n-(2,3-dihydro-1h-isoindol-5-yl)-2-methyl-1h-1,3-benzimidazole-7-carboxamide
O=C1Nc2cccc(C(=O)Nc3ccc4CNCc4c3)c2N1	A1B9J	n-(2,3-dihydro-1h-isoindol-5-yl)-2-oxo-2,3-dihydro-1h-1,3-benzimidazole-4-carboxamide
CC(C)CNC(=O)[C@H](Nc1ccc2CNCc2c1)c3cc(Cl)cc4[nH]ncc34	A1B9K	(2r)-2-(6-chloro-1h-indazol-4-yl)-2-[(2,3-dihydro-1h-isoindol-5-yl)amino]-n-(2-methylpropyl)acetamide
Clc1cc2[nH]ncc2c(c1)[C@@H](Nc3ccc4CNCc4c3)C#N	A1B9L	(2r)-(6-chloro-1h-indazol-4-yl)[(2,3-dihydro-1h-isoindol-5-yl)amino]acetonitrile
CC(C)NC(=O)[C@H](Nc1ccc2CNCc2c1)c3cc(Cl)cc4[nH]ncc34	A1B9M	(2r)-2-(6-chloro-1h-indazol-4-yl)-2-[(2,3-dihydro-1h-isoindol-5-yl)amino]-n-(propan-2-yl)acetamide
NCc1cc(Cl)cc(c1)C(=O)Nc2cccc(c2)c3n[nH]nn3	A1B9N	3-(aminomethyl)-5-chloro-n-[3-(2h-tetrazol-5-yl)phenyl]benzamide
CC(C)c1[nH]c2cccc(C(=O)Nc3cccc(CN)c3)c2n1	A1B9O	n-[3-(aminomethyl)phenyl]-2-(propan-2-yl)-1h-1,3-benzimidazole-4-carboxamide
NCc1cccc(c1)c2sc(nc2)C3CN(C3)C(=O)c4sc(NC(=O)[C@@H]5CCCN5)cc4	A1B9P	n-[5-(3-{(5m)-5-[3-(aminomethyl)phenyl]-1,3-thiazol-2-yl}azetidine-1-carbonyl)thiophen-2-yl]-l-prolinamide
CC1=CN(CC(=O)N[C@@H](CO)CO[P](O)(O)=O)C(=O)NC1=O	A1B9T	[2-[2-(2-$l^{3}-oxidanylidene-5-methyl-4-oxidanylidene-4,5-dihydro-2~{h}-pyrimidin-1-yl)ethanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate
N[C@@H](C[C@@H]1C[S@](=O)c2ccccc12)C(O)=O	A1B9V	3-[(1s,3s)-1-oxo-2,3-dihydro-1h-1lambda~4~-benzothiophen-3-yl]-l-alanine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCNCc4cccc(c4)c5ccc(Cl)cc5)[C@@H](O)[C@H]3O	A1B9W	5'-s-(3-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}propyl)-5'-thioadenosine
OC(=O)c1ccc(cc1)c2sc(cc2)c3ccc(cc3)C(O)=O	A1B9Y	4,4'-(thiophene-2,5-diyl)dibenzoic acid
OC(=O)Cc1ccc(cc1)c2sc(cc2)c3ccc(CC(O)=O)cc3	A1B9Z	2,2'-[thiophene-2,5-diyldi(4,1-phenylene)]diacetic acid
COC(=O)NN(C=O)c1ccccc1	A1BA1	methyl 2-formyl-2-phenylhydrazine-1-carboxylate
O[C@@H]1CC(=C(Cl)CC1=O)Cl	A1BA2	(6r)-3,4-dichloro-6-hydroxycyclohex-3-en-1-one
C[S](=O)(=O)NCCNc1ccccc1	A1BA3	n-(2-anilinoethyl)methanesulfonamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N[C@@H](Cc4c[nH]cn4)C(O)=O)[C@@H](O)[C@H]3O	A1BA4	(2s)-2-{[(r)-{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-3-(1h-imidazol-4-yl)propanoic acid (non-preferred name)
CC(C)(O)[C@H]1[C@H]2CC[C@H]2CN1c3ncnc4[nH]ccc34	A1BA5	2-[(1s,2r,5r)-3-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.0]heptan-2-yl]propan-2-ol
C[C@@H]1CCC[C@@](O)(CNc2ncnc3[nH]ccc23)C1	A1BA6	(1s,3r)-3-methyl-1-{[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol
OC1(CCC(F)(F)CC1)CNc2ncnc3[nH]ccc23	A1BA7	4,4-difluoro-1-{[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol
CC(C)(O)[C@@H]1[C@H]2CCCC[C@H]2CN1c3ncnc4[nH]ccc34	A1BA8	2-[(1s,3ar,7as)-2-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-1h-isoindol-1-yl]propan-2-ol
CC(C)(O)[C@@H]1[C@@H]2CCCC[C@@H]2CN1c3ncnc4[nH]ccc34	A1BA9	2-[(1s,3as,7ar)-2-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-1h-isoindol-1-yl]propan-2-ol
CCC(CC)(CO)Nc1ncnc2[nH]ccc12	A1BAA	2-ethyl-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
OC[C@H](Nc1ncnc2[nH]ccc12)[C@@H]3CCc4ccccc34	A1BAB	(2r)-2-[(1r)-2,3-dihydro-1h-inden-1-yl]-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol
OC[C@@H](Nc1ncnc2[nH]ccc12)[C@@H]3CCc4ccccc34	A1BAC	(2s)-2-[(1r)-2,3-dihydro-1h-inden-1-yl]-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol
OC[C@@H](Cc1ccccn1)Nc2ncnc3[nH]ccc23	A1BAD	(2r)-3-(pyridin-2-yl)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OC[C@H](Cc1ccccn1)Nc2ncnc3[nH]ccc23	A1BAE	(2s)-3-(pyridin-2-yl)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
C[C@H]1CN(C[C@@H](C)N1C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)\C=C\c5[nH]cc(C(=O)N[C@@H](CC(N)=O)c6ccc(F)c(Cl)c6)c5c7ccc(Cl)cc7F	A1BAF	n-{(1p)-5'-({(32e)-33-[(3p)-4-{[(1s)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1h-pyrrol-2-yl]-31-oxo-3,6,9,12,15,18,21,24,27-nonaoxa-30-azatritriacont-32-en-1-yl}carbamoyl)-2'-fluoro-4-[(3r,5s)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide
Cn1cc([C@H]2CC[C@@H](CO)N2c3ncnc4[nH]ccc34)c(C)n1	A1BAG	[(2s,5r)-5-(1,3-dimethyl-1h-pyrazol-4-yl)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
OC[C@@H](Nc1ncnc2[nH]ccc12)C3CCCC3	A1BAH	(2s)-2-cyclopentyl-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol
CC[C@@H](Nc1ncnc2[nH]ccc12)[C@H](C)O	A1BAI	(2s,3r)-3-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol
CC[C@H](Nc1ncnc2[nH]ccc12)[C@@H](C)O	A1BAJ	(2r,3s)-3-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol
O[C@@H]1CCN(C1)c2ncnc3[nH]ccc23	A1BAK	(3r)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
Cc1c[nH]c2ncnc(NCC3(O)CCCCC3)c12	A1BAM	1-{[(5-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol
C[C@@H](O)[C@H]1CCCN1c2ncnc3[nH]ccc23	A1BAN	(1r)-1-[(2r)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]ethan-1-ol
OC[C@H](Cc1ccc(O)cc1)Nc2ncnc3[nH]ccc23	A1BAO	4-{(2s)-3-hydroxy-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}phenol
C[C@@H]1CCN([C@H](CO)C1)c2ncnc3[nH]ccc23	A1BAP	[(2s,4r)-4-methyl-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
C[C@H]1CCN([C@@H](CO)C1)c2ncnc3[nH]ccc23	A1BAQ	[(2r,4s)-4-methyl-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
C[C@H]1CC[C@H](CO)N(C1)c2ncnc3[nH]ccc23	A1BAR	[(2r,5s)-5-methyl-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
Cc1c[nH]c2ncnc(NCC(C)(C)O)c12	A1BAS	2-methyl-1-[(5-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
Cc1c[nH]c2ncnc(NCC3(O)CCCC3)c12	A1BAT	1-{[(5-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclopentan-1-ol
Cc1c[nH]c2ncnc(NC[C@@]3(O)CC[C@@H](O)CC3)c12	A1BAU	(1r,4r)-1-{[(5-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol
Cc1c[nH]c2ncnc(NCC3(O)CCOCC3)c12	A1BAV	4-{[(5-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol
Cc1c[nH]c2ncnc(NCC3(O)CCSCC3)c12	A1BAW	4-{[(5-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-4-ol
C[C@@H]1CC[C@@](O)(CC1)CNc2ncnc3[nH]cc(C)c23	A1BAX	(1r,4r)-4-methyl-1-{[(5-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol
CC(C)(O)[C@@H]1N(CCC1(C)C)c2ncnc3[nH]ccc23	A1BAY	2-[(2r)-3,3-dimethyl-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
CC(C)(O)[C@H]1N(CCC1(C)C)c2ncnc3[nH]ccc23	A1BAZ	2-[(2s)-3,3-dimethyl-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
CC(C)[C@H]1CCCN1c2ncnc3[nH]ccc23	A1BB0	4-[(2r)-2-(propan-2-yl)pyrrolidin-1-yl]-7h-pyrrolo[2,3-d]pyrimidine
CON(C)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]3(Oc4cc(OC)cc(OC)c4[C@@]35NC(=N[C@@]15O)C)c6ccc(OC)cc6	A1BB1	(3ar,4r,5s,5ar,10br)-3a-hydroxy-n,8,10-trimethoxy-5a-(4-methoxyphenyl)-n,2-dimethyl-5-phenyl-3a,4,5,5a-tetrahydro-1h-[1]benzofuro[3',2':1,5]cyclopenta[1,2-d]imidazole-4-carboxamide
CN[C@H]1CCN(C1=O)c2ccccc2F	A1BB3	(3r)-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one
CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c2ccc(cc2)c3scnc3C)c4onc(O[C@@H](C)CN5CC[C@H](C5)N6CCN7[C@@H](CNc8nnc(cc78)c9ccccc9O)C6)c4	A1BB4	(4r)-4-hydroxy-1-[(2r)-2-(3-{[(2s)-1-{(3r)-3-[(2m,6as,11s)-2-(2-hydroxyphenyl)-5,6,6a,7,9,10-hexahydro-8h-pyrazino[1',2':4,5]pyrazino[2,3-c]pyridazin-8-yl]pyrrolidin-1-yl}propan-2-yl]oxy}-1,2-oxazol-5-yl)-3-methylbutanoyl]-n-{(1s)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-l-prolinamide
Oc1ccccc1c2cc3N4CCNC[C@H]4CNc3nn2	A1BB5	(2p)-2-[(6as,11r)-6,6a,7,8,9,10-hexahydro-5h-pyrazino[1',2':4,5]pyrazino[2,3-c]pyridazin-2-yl]phenol
CN1CCN(CC1)c2cc(c(Cl)nn2)c3ccncc3	A1BB6	3-chloro-6-(4-methylpiperazin-1-yl)-4-(pyridin-4-yl)pyridazine
c1cc(ccn1)c2ccnnc2	A1BB7	4-(pyridin-4-yl)pyridazine
CCNC(=O)N1CCN(CC1)c2nc(NC3CCN(CC3)C(=O)[C@@H](CCc4ccc(OC)cc4)NC(=O)[C@@H]5CCCCN5C(=O)C(=O)C(C)(C)CC)nc(n2)N(Cc6cnn(C)c6)C7CC7	A1BB8	4-[4-{cyclopropyl[(1-methyl-1h-pyrazol-4-yl)methyl]amino}-6-({1-[(2r)-2-{[(2s)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]amino}-4-(4-methoxyphenyl)butanoyl]piperidin-4-yl}amino)-1,3,5-triazin-2-yl]-n-ethylpiperazine-1-carboxamide
CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)N[C@H](CCc2ccc(OC)cc2)C(=O)NC[C@@H]3CC34CCN(CC4)c5nc(N[C@@H](CC(C)C)c6n[nH]cn6)nc(n5)N7CCn8ncnc8C7	A1BB9	(2s)-n-[(2r)-1-({[(1r)-6-(4-[(4s)-5,6-dihydro[1,2,4]triazolo[1,5-a]pyrazin-7(8h)-yl]-6-{[(1s)-3-methyl-1-(1h-1,2,4-triazol-3-yl)butyl]amino}-1,3,5-triazin-2-yl)-6-azaspiro[2.5]octan-1-yl]methyl}amino)-4-(4-methoxyphenyl)-1-oxobutan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxamide
Cc1cc(cc2C(=O)NC(=Nc12)N)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	A1BBA	(1r)-1-(2-amino-8-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)-1,4-anhydro-2-deoxy-5-o-phosphono-d-erythro-pentitol
OCC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O	A1BBB	5-(hydroxymethyl)uridine 5'-(dihydrogen phosphate)
OCC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F)C(=O)NC1=O	A1BBC	1-(2-deoxy-2-fluoro-5-o-phosphono-beta-d-arabinofuranosyl)-5-(hydroxymethyl)pyrimidine-2,4(1h,3h)-dione
OCC1=CC(=CNC1=O)CN2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2	A1BBD	[(3r,4r)-4-hydroxy-1-{[5-(hydroxymethyl)-6-oxo-1,6-dihydropyridin-3-yl]methyl}pyrrolidin-3-yl]methyl dihydrogen phosphate
Nc1ncnc2c(CN3C[C@H](O)[C@@H](CO[P](O)(O)=O)C3)c[nH]c12	A1BBE	{(3r,4r)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}methyl dihydrogen phosphate
OCc1cncc(CN2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2)c1	A1BBF	[(3r,4r)-4-hydroxy-1-{[5-(hydroxymethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl]methyl dihydrogen phosphate
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC	A1BBG	(2r)-3-{[(s)-hydroxy{[(1r,2r,3s,4r,5r,6s)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl di[(9z)-octadec-9-enoate]
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC	A1BBH	(2r)-3-{[(r)-hydroxy{[(1s,2r,3r,4s,5s,6r)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl di[(9z)-octadec-9-enoate]
O[C@]1(CCCOC1)CNc2ncnc3[nH]ccc23	A1BBI	(3r)-3-{[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-3-ol
C[C@H]1CC[C@](O)(CC1)CNc2ncnc3[nH]ccc23	A1BBJ	(1r,4r)-4-methyl-1-{[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol
O[C@@]1(CNc2ncnc3[nH]ccc23)COC4CC1C4	A1BBK	(1r,4s,5r)-4-{[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-2-oxabicyclo[3.1.1]heptan-4-ol
OC1(CCOCC1)CNc2ncnc3[nH]ccc23	A1BBL	4-{[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol
OC1(CCSCC1)CNc2ncnc3[nH]ccc23	A1BBM	4-{[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-4-ol
O[C@]1(CNc2ncnc3[nH]ccc23)CC4CCC1CC4	A1BBN	(1r,2r,4s)-2-{[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}bicyclo[2.2.2]octan-2-ol
O[C@]1(CCCSC1)CNc2ncnc3[nH]ccc23	A1BBO	(3r)-3-{[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-3-ol
O[C@]1(CCC[C@H](C1)C(F)(F)F)CNc2ncnc3[nH]ccc23	A1BBP	(1s,3r)-1-{[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-3-(trifluoromethyl)cyclohexan-1-ol
CN(CC1(O)CCOCC1)c2ncnc3[nH]ccc23	A1BBQ	4-{[methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol
CC1(C)CCN([C@H](CO)C1)c2ncnc3[nH]ccc23	A1BBR	[(2s)-4,4-dimethyl-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
O[C@H]1CC[C@H]2CCN([C@@H]12)c3ncnc4[nH]ccc34	A1BBS	(3as,6s,6ar)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-6-ol
OC[C@@H]1C=CCCN1c2ncnc3[nH]ccc23	A1BBT	[(2s)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,5,6-tetrahydropyridin-2-yl]methanol
CC(C)(C)[C@H]1CCCN1c2ncnc3[nH]ccc23	A1BBU	4-[(2r)-2-tert-butylpyrrolidin-1-yl]-7h-pyrrolo[2,3-d]pyrimidine
COc1c(CC(=O)Nc2ccc3N(CCCc3c2)C(=O)c4ccccc4)cccc1C#N	A1BBV	n-(1-benzoyl-1,2,3,4-tetrahydroquinolin-6-yl)-2-(3-cyano-2-methoxyphenyl)acetamide
O=C(N[C@@H]1CCc2c(cccc12)C#N)c3ccc(Nc4ncnc5ccccc45)cc3	A1BBW	n-[(1r)-4-cyano-2,3-dihydro-1h-inden-1-yl]-4-[(quinazolin-4-yl)amino]benzamide
OC[C@H]1CCCCN1c2ncnc3[nH]ccc23	A1BBX	[(2r)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
C[C@H](O)[C@@H](C)Nc1ncnc2[nH]ccc12	A1BBY	(2s,3r)-3-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol
C[C@@H](O)[C@@H](C)Nc1ncnc2[nH]ccc12	A1BBZ	(2r,3r)-3-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol
CN(C)C(=O)[C@@H](N)CS	A1BC0	n,n-dimethyl-l-cysteinamide
CN1CC(=O)NC1=O	A1BC1	1-methylimidazolidine-2,4-dione
NCCc1c[nH]c2ccc(F)cc12	A1BC2	2-(5-fluoro-1h-indol-3-yl)ethan-1-amine
Cc1cc(CO)c2ccccc2n1	A1BC3	(2-methylquinolin-4-yl)methanol
N[C@@H](CNC(=O)CNC(=O)[C@@H](N)CO)C(O)=O	A1BC5	l-seryl-n-[(2s)-2-amino-2-carboxyethyl]glycinamide
CC(\C=C\N1c2cc(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6)=NCC(O)=O	A1BC6	{[(3e)-4-{10-[(2s,3s,4r)-5-{[(r)-{[(r)-{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-2,4-dioxo-2,3,4,10-tetrahydrobenzo[g]pteridin-5(1h)-yl}but-3-en-2-ylidene]amino}acetic acid (non-preferred name)
CC1=C(O)\C(=C/N=C(C=C)C(O)=O)C(=CN1)CO[P](O)(O)=O	A1BC7	(2e)-2-{[(z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1h)-ylidene}methyl]imino}but-3-enoic acid
COc1cscc1c2cn(nn2)[C@H]3CCC(=O)NC3=O	A1BC8	(3s)-3-[(4m)-4-(4-methoxythiophen-3-yl)-1h-1,2,3-triazol-1-yl]piperidine-2,6-dione
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(=O)N[S](=O)(=O)N(C)C)C(O)=O)=[N](C)C)c1	A1BC9	3-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)xanthen-9-yl]-4-(dimethylsulfamoylcarbamoyl)benzoic acid
O=C1NC(=O)[C@@]2(CCN(Cc3ccccc3)C2)N1	A1BCA	(5s)-7-benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CCOC(=O)[C@@H](C)N1C(=O)COc2ccccc12	A1BCB	ethyl (2r)-2-(3-oxo-2,3-dihydro-4h-1,4-benzoxazin-4-yl)propanoate
CC(C)(CO)Nc1ncnc2[nH]ccc12	A1BCC	2-methyl-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OC1(CCCCC1)CNc2ncnc3[nH]ccc23	A1BCD	1-{[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol
O[C@H]1CC[C@](O)(CC1)CNc2ncnc3[nH]ccc23	A1BCE	(1r,4r)-1-{[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol
CCN1N=C(C=CC1=O)C(=O)N(C)Cc2sccn2	A1BCF	1-ethyl-n-methyl-6-oxo-n-[(1,3-thiazol-2-yl)methyl]-1,6-dihydropyridazine-3-carboxamide
Cc1c[nH]c2ncc(cc12)C(=O)OCCN3C=CC=CC3=O	A1BCG	2-(2-oxopyridin-1(2h)-yl)ethyl 3-methyl-1h-pyrrolo[2,3-b]pyridine-5-carboxylate
C[C@H](c1onc(CN2C=CC=CC2=O)n1)c3ccc(Br)c(F)c3	A1BCH	1-({5-[(1r)-1-(4-bromo-3-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1h)-one
Ic1ccc(Cc2onc(CN3C=CC=CC3=O)n2)cc1	A1BCI	1-({5-[(4-iodophenyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1h)-one
C[C@@H](c1ccc(Br)cc1)c2onc(CN3C=CC=CC3=O)n2	A1BCJ	1-({5-[(1r)-1-(4-bromophenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1h)-one
O=C(N[C@H]1CC[S](=O)(=O)C1)c2sccc2	A1BCK	n-[(3s)-1,1-dioxo-1lambda~6~-thiolan-3-yl]thiophene-2-carboxamide
Cc1ccccc1Cc2noc(Cc3ccc(N)nc3)n2	A1BCM	5-({3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyridin-2-amine
O=C(NC1=NC(=O)C=CN1)c2sccn2	A1BCN	n-(4-oxo-1,4-dihydropyrimidin-2-yl)-1,3-thiazole-2-carboxamide
Cc1[nH]ccc1C(=O)NCc2scc(n2)c3n[nH]nn3	A1BCO	2-methyl-n-{[4-(2h-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl}-1h-pyrrole-3-carboxamide
COc1ccc(cc1)[C@H](C)c2onc(CN3C=CC=CC3=O)n2	A1BCP	1-({5-[(1s)-1-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1h)-one
Brc1ccc(Cc2onc(CN3C=CC=CC3=O)n2)cc1	A1BCQ	1-({5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1h)-one
O=C1NN=C(CNC(=O)c2cscn2)C=C1	A1BCR	n-[(6-oxo-1,6-dihydropyridazin-3-yl)methyl]-1,3-thiazole-4-carboxamide
Cc1ncc(CO[P](O)(O)=O)c(\C=N/N[C@@](C)(Cc2ccc(O)c(O)c2)C(O)=O)c1O	A1BCS	(2s)-3-(3,4-dihydroxyphenyl)-2-[(2e)-2-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)hydrazin-1-yl]-2-methylpropanoic acid
CCC(=O)N1CCOC[C@H]1c2cc(Cl)cc(c2)c3ncnc(N)n3	A1BCT	1-{(3s)-3-[3-(4-amino-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholin-4-yl}propan-1-one
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)N3C=CC(=O)NC3=O	A1BCU	(2r,3r,4r)-3,4-dihydroxy-5-oxooxan-2-yl [(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC3CC3)C(=O)N[C@H](CO)CC[S](C)(=O)=O	A1BCW	n-[(2s)-3-cyclopropyl-1-{[(2r)-1-hydroxy-4-(methanesulfonyl)butan-2-yl]amino}-1-oxopropan-2-yl]-4-methoxy-1h-indole-2-carboxamide
COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC3CC3)C(=O)N[C@H](CO)C[C@H]4CCNC4=O	A1BCX	n-[(2s)-3-cyclopropyl-1-({(2r)-1-hydroxy-3-[(3r)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-4-methoxy-1h-indole-2-carboxamide
COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](CC[S](C)(=O)=O)C=N	A1BCY	n-[(2s)-3-cyclopropyl-1-{[(1z,2s)-1-imino-4-(methanesulfonyl)butan-2-yl]amino}-1-oxopropan-2-yl]-4-methoxy-1h-indole-2-carboxamide
COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N	A1BCZ	n-[(2s)-3-cyclopropyl-1-({(2r)-1-imino-3-[(3r)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-4-methoxy-1h-indole-2-carboxamide
Cc1ncc(CO[P](O)(O)=O)c(\C=N\N[C@H](CCCCN)C(O)=O)c1O	A1BD0	(2r)-6-amino-2-[(2e)-2-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)hydrazin-1-yl]hexanoic acid
Cc1ncc(CO[P](O)(O)=O)c(\C=N\N[C@@H](CCCCN)C(O)=O)c1O	A1BD1	(2r)-6-amino-2-[(2e)-2-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)hydrazin-1-yl]hexanoic acid
CN1C(=O)N(C)c2ncn(C[C@@H](O)CO)c2C1=O	A1BD2	dyphylline
CCCN1C(=O)NC(=O)c2[nH]cnc12	A1BD3	enprofylline
O=C1NC=Nc2n[nH]cc12	A1BD4	allopurinol
OC(=O)c1cnc2NC(=O)NC(=O)c2c1	A1BD5	oxopyricid
C[C@H](C/C=C/C=C/CC\C=C\C=C/CCC(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O	A1BD6	(3r,4r,5s)-3,4-dihydroxy-5-[(1r,2r,3s,4s,5r,6r,8e,10e,14e,16z)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraen-1-yl]oxolan-2-one
Clc1ccccc1NNC(=O)C23CC4CC(CC(C4)C2)C3	A1BD8	(3s,5s,7s)-n'-(2-chlorophenyl)adamantane-1-carbohydrazide
C[C@@]12CC3C[C@]1(C)[C@]4(C)CC3(C[C@]24C)C(=O)NNc5ccccc5Cl	A1BD9	(1s,3r,4r,6r,8s,9s)-n'-(2-chlorophenyl)-3,4,8,9-tetramethyltetracyclo[4.4.0.0~3,9~.0~4,8~]decane-1-carbohydrazide
Clc1ccc2C(=O)CCc2c1	A1BDA	5-chloro-2,3-dihydro-1h-inden-1-one
OC(=O)[C@H]1CCCNC1	A1BDB	(3s)-piperidine-3-carboxylic acid
C\C=C\C(=N/C=C/1C(=C(C)NC=C/1CO[P](O)(O)=O)O)C(O)=O	A1BDC	(2e,3e)-2-{[(z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1h)-ylidene}methyl]imino}pent-3-enoic acid
COc1ccc(CO)cc1	A1BDD	(4-methoxyphenyl)methanol
N[C@@H](CO)C(=O)NCCCC[C@H](N)C(O)=O	A1BDE	n~6~-l-seryl-l-lysine
C1C[C@H]2N[C@@H]1Cc3ncncc23	A1BDF	(5r,8r)-6,7,8,9-tetrahydro-5h-5,8-epiminocyclohepta[d]pyrimidine
C[C@H]1CCC[C@@H](CO)N1[S](C)(=O)=O	A1BDG	[(2s,6r)-1-(methanesulfonyl)-6-methylpiperidin-2-yl]methanol
CC(=O)NCC1(O)CCCC1	A1BDH	n-[(1-hydroxycyclopentyl)methyl]acetamide
Fc1c[nH]nc1	A1BDI	4-fluoro-1h-pyrazole
Fc1ccc(NC2CCOCC2)nc1	A1BDJ	5-fluoro-n-(oxan-4-yl)pyridin-2-amine
Fc1ccc(cc1)[S](=O)(=O)N2CCNCC2	A1BDK	1-(4-fluorobenzene-1-sulfonyl)piperazine
C(n1cccc1)c2cccnc2	A1BDL	3-[(1h-pyrrol-1-yl)methyl]pyridine
Brc1ncccn1	A1BDM	2-bromopyrimidine
O=C1NC2(CCCC2)Nc3ccccc13	A1BDN	1'h-spiro[cyclopentane-1,2'-quinazolin]-4'(3'h)-one
Cc1ccc(CCNc2ccccc2)cn1	A1BDO	n-[2-(6-methylpyridin-3-yl)ethyl]aniline
CN(C)[C@H]1[C@@H]2Cc3c(C)c4cccc(OC(=O)c5ncccn5)c4c(O)c3C(=O)[C@]2(O)C(=O)C(=C1O)C(N)=O	A1BDP	(6as,7s,10as)-9-carbamoyl-7-(dimethylamino)-8,10a,12-trihydroxy-5-methyl-10,11-dioxo-6,6a,7,10,10a,11-hexahydrotetracen-1-yl pyrimidine-2-carboxylate
CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCN	A1BDR	n-{7-[(4-aminobutyl)amino]heptyl}-nalpha-butanoyl-d-tyrosinamide
NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@@H](CC(N)=O)NC(=O)Cc1c[nH]c2ccccc12	A1BDS	n~1~-{5-[(n-{4-[(3-aminopropyl)amino]butyl}-beta-alanyl)amino]pentyl}-n~2~-[(1h-indol-3-yl)acetyl]-d-aspartamide
Oc1ccc(CCC(=O)NCCCNCCCCNCCCNC(=O)CCc2ccc(O)c(O)c2)cc1O	A1BDT	n,n'-[butane-1,4-diylbis(azanediylpropane-3,1-diyl)]bis[3-(3,4-dihydroxyphenyl)propanamide]
OCc1ccc2[nH]ccc2c1	A1BDU	(1h-indol-5-yl)methanol
OCc1ccc2OCOc2c1	A1BDV	(2h-1,3-benzodioxol-5-yl)methanol
OCc1ccc(CO)cc1	A1BDW	(1,4-phenylene)dimethanol
OCc1ccc2occc2c1	A1BDX	(1-benzofuran-5-yl)methanol
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@+]3=C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@@+]4[Co]36(C#Cc7ccc(cc7)c8cn(CCCN)nn8)[N@@]9C(=C(C)C%10=[N@+]6C(=C5)[C@@H](CCC(N)=O)[C@]%10(C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]29C)C)O[P](O)(=O)O[C@H]%11[C@@H](O)[C@H](O[C@@H]%11CO)n%12cnc%13cc(C)c(C)cc%12%13	A1BE0	ethynyl-4-(4-phenyl-2,3,4-triazole)-propanamine-cobalamin
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@+]3=C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@@+]4[Co]36(C#Cc7ccc(cc7)c8cn(CCNC(N)=N)nn8)[N@]9C(=C(C)C%10=[N@+]6C(=C5)[C@@H](CCC(N)=O)[C@]%10(C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]29C)C)O[P](O)(=O)O[C@H]%11[C@@H](O)[C@H](O[C@@H]%11CO)n%12cnc%13cc(C)c(C)cc%12%13	A1BE1	ethynyl-4-(4-phenyl-2,3,4-triazole)-guanidinium-cobalamin
CC(C)(C(=O)N1CCC(CC1)NC2=NC3=C(CCCC3)C(=O)N2)c4ccc(Cl)cc4	A1BE2	2-({1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl}amino)-5,6,7,8-tetrahydroquinazolin-4(3h)-one
Cc1nc(cc2c1[nH]c3ccccc23)C(O)=O	A1BE4	1-methyl-9h-pyrido[3,4-b]indole-3-carboxylic acid
C[C@H](N)C1=N/C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O	A1BE5	{(4e)-2-[(1s)-1-aminoethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
CC(C)C1=CC(=O)n2nc(C)nc2N1	A1BE6	(8r)-2-methyl-5-(propan-2-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4h)-one
CC[C@@]1(O)CCN(C1)c2ccc(F)cn2	A1BE7	(3r)-3-ethyl-1-(5-fluoropyridin-2-yl)pyrrolidin-3-ol
C[C@@]1(O)C[C@@H](C1)Nc2ncccc2F	A1BE8	(1r,3r)-3-[(3-fluoropyridin-2-yl)amino]-1-methylcyclobutan-1-ol
CC(=O)N1C[C@H]2CC[C@@H]1c3ccccc23	A1BE9	1-[(1s,4s)-1,2,3,4-tetrahydro-1,4-(epiminomethano)naphthalen-10-yl]ethan-1-one
CO[C@@H](C)c1ncc(cc1c2n(CC(F)(F)F)c3ccc4cc3c2CC(C)(C)COC(=O)[C@@H]5CCC[N@](N5)C(=O)[C@H](Cc6scc4n6)NC(=O)[C@H](C(C)C)N7CC[C@]8(CCN(C8)C(=O)[C@H]9[C@@H](C%10CC%10)N9C)C7)N%11CCN(CC%11)C%12CC%12	A1BEA	(2r)-2-{(5s)-7-[(2r,3r)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl}-n-[(1p,7s,9s,13s,20m)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1r)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (non-preferred name)
C[C@](N)(CCCCN)C(O)=O	A1BEB	2-methyllysine
C1Cc2ccccc2[C@H](N1)c3ccccc3	A1BEC	(1r)-1-phenyl-1,2,3,4-tetrahydroisoquinoline
C1Cc2ccccc2[C@@H](N1)c3ccccc3	A1BED	(1s)-1-phenyl-1,2,3,4-tetrahydroisoquinoline
C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(nc3ccccc23)c4cnn(CC(=O)N(C)C)c4	A1BEE	5-[2-(dimethylamino)ethoxy]-n-{(1r)-1-[(2p)-2-{1-[2-(dimethylamino)-2-oxoethyl]-1h-pyrazol-4-yl}quinolin-4-yl]ethyl}-2-methylbenzamide
C[C@@H]1CN(CCN1C)c2ccc(C)c(c2)C(=O)N[C@H](C)c3cc(nc4ccccc34)c5cnn(C)c5	A1BEF	5-[(3s)-3,4-dimethylpiperazin-1-yl]-2-methyl-n-{(1r)-1-[(2m)-2-(1-methyl-1h-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide
C[C@@H](NC(=O)c1cc(ccc1C)N2C[C@H]3CC[C@@H](C2)N3C)c4cc(nc5ccccc45)c6cnn(C)c6	A1BEG	2-methyl-5-[(1r,5s)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-n-{(1r)-1-[(2p)-2-(1-methyl-1h-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide
C[C@@H](NC(=O)c1cc(ccc1C)N2C[C@H]3C[C@@H]2CN3C)c4cc(nc5ccccc45)c6cnn(C)c6	A1BEH	2-methyl-5-[(1r,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-n-{(1r)-1-[(2p)-2-(1-methyl-1h-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide
COC(=O)CCc1nc2c(nc3c(F)c(c(CCC#N)cc3c2n1[C@H]4[C@H]5CN[C@@H]4C5)c6cc(O)cc7ccccc67)N8C[C@H](C8)N(C)C	A1BEI	methyl 3-[(7m)-1-[(1r,4r,5s)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1h-imidazo[4,5-c]quinolin-2-yl]propanoate
CN(C)[C@@H]1CN(C1)c2nc3c(F)c(c(Cl)cc3c4n(cnc24)[C@H]5[C@H]6CN[C@@H]5C6)c7cc(O)cc8ccccc78	A1BEJ	(4p)-4-{1-[(1r,4r,5s)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-1h-imidazo[4,5-c]quinolin-7-yl}naphthalen-2-ol
CO[C@H]1[C@H](O[P](O)(O)=O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@H]2O)[n+]3cn(C)c4C(=O)NC(=Nc34)N)O[C@H]1n5cnc6c(N)ncnc56	A1BEK	[[(2~{r},3~{r},4~{s},5~{r})-5-(6-aminopurin-9-yl)-4-methoxy-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{r},3~{r},4~{r},5~{r})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
C[C@@H](NC(=O)c1cc(OC[C@@H]2CCCN2C)ccc1C)c3cc(nc4ccccc34)c5cnn(C)c5	A1BEL	2-methyl-n-{(1s)-1-[(2p)-2-(1-methyl-1h-pyrazol-4-yl)quinolin-4-yl]ethyl}-5-{[(2s)-1-methylpyrrolidin-2-yl]methoxy}benzamide
CCNC(=O)c1cccnc1N2CCN(C)CC2	A1BEM	n-ethyl-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N=C1C(=C3N=C(C=C4N=C(C(=C5[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]2(C)[N@@]5[Co]C#Cc6ccc(cc6)[N+]([O-])=O)C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O)C)O[P](O)(=O)O[C@H]7[C@@H](O)[C@H](O[C@@H]7CO)n8cnc9cc(C)c(C)cc89	A1BEN	ethynyl-4-nitrobenzene-cobalamin
CCC(CC)C(=O)Oc1cccc(c1)[C@H](O)CCN	A1BEO	3-[(1r)-3-amino-1-hydroxypropyl]phenyl 2-ethylbutanoate
Cn1nc([C@H]2CCC(=O)NC2=O)c3ccc(NC4CCNCC4)cc13	A1BEP	(3r)-3-{1-methyl-6-[(piperidin-4-yl)amino]-1h-indazol-3-yl}piperidine-2,6-dione
COc1ccc(cc1)C2(CC2)C(=O)N3CCC(CC3)NC4=Nc5ccccc5C(=O)N4	A1BEQ	2-({1-[1-(4-methoxyphenyl)cyclopropane-1-carbonyl]piperidin-4-yl}amino)quinazolin-4(3h)-one
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@+]3=C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@+]4[Co]36(C#Cc7cccc(C)c7)[N@@]8C(=C(C)C9=[N@+]6C(=C5)[C@@H](CCC(N)=O)[C@]9(C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]28C)C)O[P](O)(=O)O[C@H]%10[C@@H](O)[C@H](O[C@@H]%10CO)n%11cnc%12cc(C)c(C)cc%11%12	A1BER	ethynyl-3-methylbenzene-cobalamin
COc1ccc(cc1)C#C[Co]234[N@@]5C6=C(C)C7=[N@+]2C(=CC8=[N@@+]3C(=C(C)C9=[N@+]4[C@H]([C@H](CC(N)=O)[C@@]9(C)CCC(=O)NC[C@@H](C)O[P](O)(=O)O[C@H]%10[C@@H](O)[C@H](O[C@@H]%10CO)n%11cnc%12cc(C)c(C)cc%11%12)[C@@]5(C)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)[C@@H](CCC(N)=O)C8(C)C)[C@@H](CCC(N)=O)[C@]7(C)CC(N)=O	A1BES	ethynyl-4-methoxybenzene-cobalamin
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@+]3=C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@@+]4[Co]36(C#Cc7sc8ccccc8c7)[N@@]9C(=C(C)C%10=[N@+]6C(=C5)[C@@H](CCC(N)=O)[C@]%10(C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]29C)C)O[P](O)(=O)O[C@H]%11[C@@H](O)[C@H](O[C@@H]%11CO)n%12cnc%13cc(C)c(C)cc%12%13	A1BET	ethynyl-benzothiophene-cobalamin
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@+]3=C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@@+]4[Co]36(C#Cc7ccc(cc7)c8ccccc8)[N@@]9C(=C(C)C%10=[N@+]6C(=C5)[C@@H](CCC(N)=O)[C@]%10(C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]29C)C)O[P](O)(=O)O[C@H]%11[C@@H](O)[C@H](O[C@@H]%11CO)n%12cnc%13cc(C)c(C)cc%12%13	A1BEU	ethynyl-4,1'-biphenyl-cobalamin
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@+]3=C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@@+]4[Co]36(C#Cc7ccc8ccc9cccc%10ccc7c8c9%10)[N@@]%11C(=C(C)C%12=[N@+]6C(=C5)[C@@H](CCC(N)=O)[C@]%12(C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]2%11C)C)O[P](O)(=O)O[C@H]%13[C@@H](O)[C@H](O[C@@H]%13CO)n%14cnc%15cc(C)c(C)cc%14%15	A1BEW	ethynyl-pyrene-cobalamin
C[C@@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@+]3=C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@+]4[Co]36(C#Cc7ccc8C(=O)OCc8c7)[N@@]9C(=C(C)C%10=[N@+]6C(=C5)[C@@H](CCC(N)=O)[C@]%10(C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]29C)C)O[P](O)(=O)O[C@H]%11[C@@H](O)[C@H](O[C@@H]%11CO)n%12cnc%13cc(C)c(C)cc%12%13	A1BEX	ethynyl-benzofuran-cobalamin
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@+]3=C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@@+]4[Co]36(C#CC(=O)Nc7ccccc7)[N@@]8C(=C(C)C9=[N@+]6C(=C5)[C@@H](CCC(N)=O)[C@]9(C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]28C)C)O[P](O)(=O)O[C@H]%10[C@@H](O)[C@H](O[C@@H]%10CO)n%11cnc%12cc(C)c(C)cc%11%12	A1BEY	ethynyl-n-phenylpropiolamide-cobalamin
CCNC(=O)C#C[Co]123[N@@]4C5=C(C)C6=[N@+]1C(=CC7=[N@+]2C(=C(C)C8=[N@+]3[C@H]([C@H](CC(N)=O)[C@@]8(C)CCC(=O)NC[C@@H](C)O[P](O)(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc%11cc(C)c(C)cc%10%11)[C@@]4(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@H](CCC(N)=O)C7(C)C)[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O	A1BEZ	ethynyl-n-ethylpropiolamide-cobalamin
CCC(=O)N1CCC[C@H](C1)N[S](C)(=O)=O	A1BF0	n-[(3s)-1-propanoylpiperidin-3-yl]methanesulfonamide
O=C1CN(CC(=O)N1)Cc2ccccc2	A1BF1	4-benzylpiperazine-2,6-dione
C[C@@H](NC(=O)c1cc(OC[C@H]2CCCN2C)ccc1C)c3cc(nc4ccccc34)c5cnn(C)c5	A1BF2	2-methyl-n-{(1r)-1-[(2m)-2-(1-methyl-1h-pyrazol-4-yl)quinolin-4-yl]ethyl}-5-{[(2r)-1-methylpyrrolidin-2-yl]methoxy}benzamide
CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c2oncc2)C(=O)N3CCC4(CC3)C=Cc5ccccc45	A1BF3	n-[(2s)-3-cyclohexyl-1-{[(2s,3s)-3-methyl-1-oxo-1-(spiro[indene-1,4'-piperidin]-1'-yl)pentan-2-yl]amino}-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CC1(C)c2cc(ccc2N3c4cccc(Br)c4C(=O)N=C13)C5CCNCC5	A1BF5	(12s)-4-bromo-7,7-dimethyl-9-(piperidin-4-yl)indolo[1,2-a]quinazolin-5(7h)-one
Cc1cn2ccccc2n1	A1BF6	(4s)-2-methylimidazo[1,2-a]pyridine
COCC(=O)N1CCC[C@@H](C1)C(N)=O	A1BF7	(3s)-1-(methoxyacetyl)piperidine-3-carboxamide
C[C@H](CC[S](C)(=O)=O)NC(=O)C1(F)CCN(CC1)[S](=O)(=O)c2ccc(Br)cc2c3ccccc3Cl	A1BF9	1-[(1p)-5-bromo-2'-chloro[1,1'-biphenyl]-2-sulfonyl]-4-fluoro-n-[(2s)-4-(methanesulfonyl)butan-2-yl]piperidine-4-carboxamide
CC(=O)N1CCN(CC1)C(N)=O	A1BFA	4-acetylpiperazine-1-carboxamide
CCCC1=CC(=O)Oc2cc(OC(C)=O)ccc12	A1BFB	2-oxo-4-propyl-2h-1-benzopyran-7-yl acetate
CC(C)C(=O)Nc1cccc(c1)C(N)=O	A1BFC	3-(2-methylpropanamido)benzamide
O=C(CN1CCCC1=O)Nc2sccn2	A1BFD	2-(2-oxopyrrolidin-1-yl)-n-(1,3-thiazol-2-yl)acetamide
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N	A1BFE	(3s)-n-{(1z,2s)-1-imino-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[3-methyl-n-(trifluoroacetyl)-l-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CC(=O)N1CCC[C@H](CN[S](C)(=O)=O)C1	A1BFF	n-{[(3s)-1-acetylpiperidin-3-yl]methyl}methanesulfonamide
CN(C)c1cc(CNC(C)=O)ccn1	A1BFG	n-{[2-(dimethylamino)pyridin-4-yl]methyl}acetamide
CC(=O)Nc1cc2OCOc2cc1C	A1BFH	n-(6-methyl-2h-1,3-benzodioxol-5-yl)acetamide
CN(C)C(=O)c1ccc2NCCCc2c1	A1BFI	n,n-dimethyl-1,2,3,4-tetrahydroquinoline-6-carboxamide
CNC(=O)[C@H]1CNCCO1	A1BFJ	(2r)-n-methylmorpholine-2-carboxamide
CN(C)c1noc(n1)C2CCNCC2	A1BFK	n,n-dimethyl-5-(piperidin-4-yl)-1,2,4-oxadiazol-3-amine
C1CO[C@H](C1)CNc2ccncc2	A1BFL	n-{[(2r)-oxolan-2-yl]methyl}pyridin-4-amine
C[C@@H](O)c1cnn(c1)C2CCCC2	A1BFM	(1r)-1-(1-cyclopentyl-1h-pyrazol-4-yl)ethan-1-ol
OC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccc(F)cc2	A1BFN	(3s)-1-[(4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
CCNC1CCN(CC1)c2ccncc2	A1BFO	n-ethyl-1-(pyridin-4-yl)piperidin-4-amine
CN1CCO[C@@H](CNc2sccn2)C1	A1BFP	n-{[(2r)-4-methylmorpholin-2-yl]methyl}-1,3-thiazol-2-amine
Cn1nc(C)c2cnnc(O)c12	A1BFQ	1,3-dimethyl-1h-pyrazolo[3,4-d]pyridazin-7-ol
CN(C)C(=O)N1CCOC[C@@]12CCOC2	A1BFR	(5s)-n,n-dimethyl-2,9-dioxa-6-azaspiro[4.5]decane-6-carboxamide
CC#CCN(C)C1CC[S](=O)(=O)CC1	A1BFS	4-[(but-2-yn-1-yl)(methyl)amino]-1lambda~6~-thiane-1,1-dione
CO[C@H]1CN(CC[C@H]1C)Cc2scnc2	A1BFT	(3s,4s)-3-methoxy-4-methyl-1-[(1,3-thiazol-5-yl)methyl]piperidine
COC1CN(C1)[S](=O)(=O)N2CCCC2	A1BFU	1-(3-methoxyazetidine-1-sulfonyl)pyrrolidine
FC1=CCCN(C1)C(=O)N2CCOCC2	A1BFV	(5-fluoro-3,6-dihydropyridin-1(2h)-yl)(morpholin-4-yl)methanone
Cn1ccc(n1)C(=O)NC[C@H]2CCCO2	A1BFW	1-methyl-n-{[(2s)-oxolan-2-yl]methyl}-1h-pyrazole-3-carboxamide
C[C@@H]1CN([C@H](C)CO1)C(=O)c2cnsn2	A1BFX	[(2r,5s)-2,5-dimethylmorpholin-4-yl](1,2,5-thiadiazol-3-yl)methanone
C[S](=O)(=O)N[C@H]1CCOC2(CCCC2)C1	A1BFY	n-[(9s)-6-oxaspiro[4.5]decan-9-yl]methanesulfonamide
C[C@@H](N[S](C)(=O)=O)c1cnn(C)c1C	A1BFZ	n-[(1r)-1-(1,5-dimethyl-1h-pyrazol-4-yl)ethyl]methanesulfonamide
COc1cc(ccn1)c2ccccc2C(=O)Nc3cnn(C)c3	A1BG0	(2p)-2-(2-methoxypyridin-4-yl)-n-(1-methyl-1h-pyrazol-4-yl)benzamide
Cc1cnccc1NC(=O)c2cccc(c2)c3sccn3	A1BG2	n-(3-methylpyridin-4-yl)-3-(1,3-thiazol-2-yl)benzamide
Cn1cc(NC(=O)c2ccccc2c3cnc(F)c(C)c3)cn1	A1BG3	(2p)-2-(6-fluoro-5-methylpyridin-3-yl)-n-(1-methyl-1h-pyrazol-4-yl)benzamide
CNc1ccc(cn1)c2ccccc2C(=O)Nc3cnn(C)c3	A1BG4	(2m)-2-[6-(methylamino)pyridin-3-yl]-n-(1-methyl-1h-pyrazol-4-yl)benzamide
Cc1cn2ccc(cc2n1)C(=O)Nc3ccncc3C	A1BG5	(4r)-2-methyl-n-(3-methylpyridin-4-yl)imidazo[1,2-a]pyridine-7-carboxamide
C[n+]1cccc(Br)c1	A1BG6	3-bromanyl-1-methyl-pyridine
Cn1cc(NC(=O)c2ccccc2c3cnc(C)nc3)cn1	A1BG8	n-(1-methyl-1h-pyrazol-4-yl)-2-(2-methylpyrimidin-5-yl)benzamide
Cc1nc([nH]c1C(=O)Nc2ccccn2)[C@H]3CCCNC3	A1BG9	4-methyl-2-[(3s)-piperidin-3-yl]-n-(pyridin-2-yl)-1h-imidazole-5-carboxamide
Cc1cccc(C)c1NC(=O)CN2N=C(Cc3ccccc3)c4ccccc4C2=O	A1BGB	2-(4-benzyl-1-oxophthalazin-2(1h)-yl)-n-(2,6-dimethylphenyl)acetamide
Cc1ncc(CO[P](O)(O)=O)c(C=NCc2ccccn2)c1O	A1BGC	{5-hydroxy-6-methyl-4-[(e)-{[(pyridin-2-yl)methyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate
C1Cc2ccccc2C(=N1)c3ccccc3	A1BGD	1-phenyl-3,4-dihydroisoquinoline
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NCCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O	A1BGE	5'-deoxy-5'-({5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentyl}sulfamamido)adenosine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](Cn4cc(CCCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)nn4)[C@@H](O)[C@H]3O	A1BGF	5'-deoxy-5'-(4-{5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentyl}-1h-1,2,3-triazol-1-yl)adenosine
COc1cccc(c1)n2c(C)cc(C(C)=O)c2C	A1BGG	1-[(1m)-1-(3-methoxyphenyl)-2,5-dimethyl-1h-pyrrol-3-yl]ethan-1-one
Cn1cc(nc1[C@H]2CCCNC2)C(F)(F)F	A1BGH	(3r)-3-[1-methyl-4-(trifluoromethyl)-1h-imidazol-2-yl]piperidine
Cn1cc(NC(=O)c2cccc3ncccc23)cn1	A1BGI	n-(1-methyl-1h-pyrazol-4-yl)quinoline-5-carboxamide
CN(C)Cc1cc(ccc1O)C=Nc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO	A1BGJ	3-chloro-5-[(e)-({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methylidene)amino]-n-(1-hydroxy-2-methylpropan-2-yl)benzamide
COc1ccc(cn1)c2ccccc2C(=O)Nc3cnn(C)c3	A1BGK	(2p)-2-(6-methoxypyridin-3-yl)-n-(1-methyl-1h-pyrazol-4-yl)benzamide
C[S](=O)(=O)c1ccc(cc1NC(=O)c2cccc3ncccc23)N4CCNCC4	A1BGL	n-[2-(methanesulfonyl)-5-(piperazin-1-yl)phenyl]quinoline-5-carboxamide
CN(C)Cc1scc(CNc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO)n1	A1BGM	3-chloro-5-[({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}methyl)amino]-n-(1-hydroxy-2-methylpropan-2-yl)benzamide
COc1cc(COc2cc(C)nc3ncnn23)nc(n1)N4CCNCC4	A1BGN	(8s)-7-{[6-methoxy-2-(piperazin-1-yl)pyrimidin-4-yl]methoxy}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine
CCC(=O)Nc1cncc(c1)C(=O)Nc2ccncc2C	A1BGO	n-(3-methylpyridin-4-yl)-5-propanamidopyridine-3-carboxamide
O=C(N1CC[C@@H](C1)c2cccnc2)c3csc(n3)[C@H]4CCCNC4	A1BGP	{2-[(3r)-piperidin-3-yl]-1,3-thiazol-4-yl}[(3s)-3-(pyridin-3-yl)pyrrolidin-1-yl]methanone
NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N3CCCCC3)cc1	A1BGQ	n-[(2s)-3-[4-(aminomethyl)phenyl]-1-oxo-1-(piperidin-1-yl)propan-2-yl]benzamide
CN1OC(=CC1=O)C(=O)Nc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO	A1BGR	n-{3-chloro-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]phenyl}-2-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide
COc1cc(Cc2ccnc(c2)N3CCNCC3)nc(n1)N4CCNCC4	A1BGS	4-methoxy-2-(piperazin-1-yl)-6-{[2-(piperazin-1-yl)pyridin-4-yl]methyl}pyrimidine
Cc1cnccc1NC(=O)C2=CC=CN(C[C@@H]3CCNC3)C2=O	A1BGT	n-(3-methylpyridin-4-yl)-2-oxo-1-{[(3r)-pyrrolidin-3-yl]methyl}-1,2-dihydropyridine-3-carboxamide
CC(C)Nc1[nH]c2cc(ccc2n1)C(=O)Nc3cnn(C)c3	A1BGU	n-(1-methyl-1h-pyrazol-4-yl)-2-[(propan-2-yl)amino]-1h-1,3-benzimidazole-6-carboxamide
CC(C)Nc1[nH]c2cc(ccc2n1)C(=O)Nc3c[nH]c(c3)C(N)=O	A1BGV	n-(5-carbamoyl-1h-pyrrol-3-yl)-2-[(propan-2-yl)amino]-1h-1,3-benzimidazole-6-carboxamide
Cc1[nH]cc(CNC(=O)c2[nH]c(nc2C)[C@H]3CCCNC3)n1	A1BGW	4-methyl-n-[(2-methyl-1h-imidazol-4-yl)methyl]-2-[(3s)-piperidin-3-yl]-1h-imidazole-5-carboxamide
COc1cncc(c1)c2ccccc2C(=O)Nc3cnn(C)c3	A1BGX	(2p)-2-(5-methoxypyridin-3-yl)-n-(1-methyl-1h-pyrazol-4-yl)benzamide
Cn1c(C)c(cc1C2CC2)C(=O)Nc3ccncc3C	A1BGY	5-cyclopropyl-1,2-dimethyl-n-(3-methylpyridin-4-yl)-1h-pyrrole-3-carboxamide
COCc1cc(ccn1)c2ccccc2C(=O)Nc3cnn(C)c3	A1BGZ	(2m)-2-[2-(methoxymethyl)pyridin-4-yl]-n-(1-methyl-1h-pyrazol-4-yl)benzamide
CCc1cccc(CC)c1c2sc(cc2)C(O)=O	A1BH2	5-(2,6-diethylphenyl)thiophene-2-carboxylic acid
Cc1cc(F)cc(C)c1c2sc(cc2)C(O)=O	A1BH3	5-(4-fluoro-2,6-dimethylphenyl)thiophene-2-carboxylic acid
CCc1cccc(C)c1c2sc(cc2)C(O)=O	A1BH4	(5m)-5-(2-ethyl-6-methylphenyl)thiophene-2-carboxylic acid
CCC(=O)N1CC2(CCN(C2)c3nc4[C@@H]5C[C@H](Cc4c(c3F)c6cc(O)cc7ccccc67)C5(C)C)C1	A1BH5	1-{6-[(4p,6r,8r)-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydro-6,8-methanoquinolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl}propan-1-one
CCC(=O)N1CC2(CCN(C2)c3nc(N[C@@H](CC(C)C)CC(=O)NC)nc(n3)c4cccc(c4)N5CCOCC5)C1	A1BH6	(3s)-n,5-dimethyl-3-({4-[3-(morpholin-4-yl)phenyl]-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-1,3,5-triazin-2-yl}amino)hexanamide
COC(=O)CCCc1cccc(NC(=O)c2cc(C)on2)c1	A1BH7	methyl 4-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}butanoate
CC[S](=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2	A1BH8	4-({(ethanesulfonyl)[(pyridin-3-yl)methyl]amino}methyl)-n-hydroxybenzamide
ONC(=O)c1ccc(CN(Cc2cccnc2)[S](=O)(=O)c3cscc3)cc1	A1BH9	n-hydroxy-4-({[(pyridin-3-yl)methyl](thiophene-3-sulfonyl)amino}methyl)benzamide
COc1cc(COc2cncnc2)nc(n1)N3CCNCC3	A1BHA	4-methoxy-2-(piperazin-1-yl)-6-{[(pyrimidin-5-yl)oxy]methyl}pyrimidine
O=C(Nc1cnn2CCNCc12)c3cccc4ncccc34	A1BHB	n-[(8s)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]quinoline-5-carboxamide
CN(C)Cc1cc(CNc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO)ccc1O	A1BHC	3-chloro-5-[({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)amino]-n-(1-hydroxy-2-methylpropan-2-yl)benzamide
COc1ncnc(C2CC2)c1c3ncc4N(CC(F)(F)F)C(=N)N(Cc5ccc(cc5)c6nc(cn6C)C(F)(F)F)c4n3	A1BHF	2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-({4-[1-methyl-4-(trifluoromethyl)-1h-imidazol-2-yl]phenyl}methyl)-7-(2,2,2-trifluoroethyl)-7,9-dihydro-8h-purin-8-imine
CC[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1F	A1BHG	n-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}-2-fluorophenyl)ethanesulfonamide
CC[S](=O)(=O)Nc1cccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)c1	A1BHH	n-(3-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)ethanesulfonamide
NC1=Nc2n(COCCNC(=O)CCCCNC(=O)c3cc4cc(Br)ccc4c(Br)c3O)cnc2C(=O)N1	A1BHL	n-[5-({2-[(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)methoxy]ethyl}amino)-5-oxopentyl]-4,7-dibromo-3-hydroxynaphthalene-2-carboxamide
Cc1csc(NC(=O)c2cccc3[nH]c(nc23)c4ccccc4N5CCNCC5)n1	A1BHP	(2m)-n-(4-methyl-1,3-thiazol-2-yl)-2-[2-(piperazin-1-yl)phenyl]-1h-1,3-benzimidazole-4-carboxamide
Cc1sc(NC(=O)c2cccc3[nH]c(nc23)c4cc(Cl)ccc4N5CCNCC5)nc1	A1BHQ	(2m)-2-[5-chloro-2-(piperazin-1-yl)phenyl]-n-(5-methyl-1,3-thiazol-2-yl)-1h-1,3-benzimidazole-4-carboxamide
Cc1sc(NC(=O)c2cccc3CN(C(=O)c23)c4ccc5ccccc5c4N6CCCNCC6)nc1C	A1BHR	2-[1-(1,4-diazepan-1-yl)naphthalen-2-yl]-n-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-2,3-dihydro-1h-isoindole-4-carboxamide
OC(=O)COc1ccc(cc1)C(=O)CBr	A1BHT	[4-(bromoacetyl)phenoxy]acetic acid
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CC[C@@H]4C[C@H]5CO[C@@H](C)[C@]35O4	A1BHU	(3s,3as,4s,7r,8as)-3-methylhexahydro-1h,3h-3a,7-epoxycyclohepta[c]furan-4-yl {(2s,3r)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3CC[C@@H]4C[C@H]5CO[C@@H](C)[C@]35O4	A1BHV	(3s,3as,4r,7r,8as)-3-methylhexahydro-1h,3h-3a,7-epoxycyclohepta[c]furan-4-yl {(2s,3r)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
ONC(=O)c1ccc(CN(Cc2cccnc2)[S](=O)(=O)C3CCCC3)cc1	A1BHW	4-({(cyclopentanesulfonyl)[(pyridin-3-yl)methyl]amino}methyl)-n-hydroxybenzamide
CC(C)[S](=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2	A1BHX	n-hydroxy-4-({(propane-2-sulfonyl)[(pyridin-3-yl)methyl]amino}methyl)benzamide
C[S](=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2	A1BHY	n-hydroxy-4-({(methanesulfonyl)[(pyridin-3-yl)methyl]amino}methyl)benzamide
O[C@@H](C(=C/C(O)=O)/C(O)=O)[P](O)(O)=O	A1BHZ	(r)-pantaphos
Nc1ncnc2n(nc(c3ccc(cc3)C(=O)Nc4cc(ccn4)C5CC5)c12)[C@@H]6CCCN(C6)C(=O)C7CC7	A1BI0	4-{4-amino-1-[(3r)-1-(cyclopropanecarbonyl)piperidin-3-yl]-1h-pyrazolo[3,4-d]pyrimidin-3-yl}-n-(4-cyclopropylpyridin-2-yl)benzamide
Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@@H]5CCCN(C5)C(=O)C6CC6	A1BI1	{(3r)-3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}(cyclopropyl)methanone
O[S](=O)(=O)Oc1cncc(NC(=O)[C@@H]2CCc3ccccc23)c1	A1BI3	(1r)-n-{5-[(dihydroxy-lambda~4~-sulfanyl)oxy]pyridin-3-yl}-2,3-dihydro-1h-indene-1-carboxamide
Cc1sc(NC(=O)c2cccc(c2)[C@@H](CC=O)[C@]34Nc5cc(C)c(C)cc5N(C[C@@H](O)[C@H](O)[C@@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)C3=NC(=O)NC4=O)nn1	A1BI4	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2s,3s,4r)-5-[(4as)-7,8-dimethyl-4a-[(1r)-1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-3-oxopropyl]-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2h)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
C[C@H]1Cc2cc(ccc2O1)c3ccnc4ncnn34	A1BI5	(7p,8s)-7-[(2s)-2-methyl-2,3-dihydro-1-benzofuran-5-yl][1,2,4]triazolo[1,5-a]pyrimidine
Clc1cccc(Cl)c1C2=NO[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]23	A1BI6	(3as,4s,7r,7as)-3-(2,6-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@+]3=C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@+]4[Co]36(C#CC(=O)Oc7ccc8ccccc8c7)[N@@]9C(=C(C)C%10=[N@+]6C(=C5)[C@@H](CCC(N)=O)[C@]%10(C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]29C)C)O[P](O)(=O)O[C@H]%11[C@@H](O)[C@H](O[C@@H]%11CO)n%12cnc%13cc(C)c(C)cc%12%13	A1BI7	naphthalen-2-yl 3-[(3~{r},4~{r},5~{r},9~{s},14~{s},15~{s},19~{s},20~{s},21~{r})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5-[3-[[(2~{r})-2-[[(2~{r},3~{s},4~{r},5~{s})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxypropyl]amino]-3-oxidanylidene-propyl]-5,7,10,10,15,17,20,21-octamethyl-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-1-yl]prop-2-ynoate
CN1C[C@@H](COc2cc(C)c(c(C)c2)C(=O)Nc3ccc(Cl)c(c3)C4(CC4)C(O)=O)Oc5ccccc15	A1BI8	1-[2-chloro-5-(2,6-dimethyl-4-{[(2s)-4-methyl-3,4-dihydro-2h-1,4-benzoxazin-2-yl]methoxy}benzamido)phenyl]cyclopropane-1-carboxylic acid
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN(CCc3ccccn3)CCc4ccccn4	A1BIA	n-(3-{bis[2-(pyridin-2-yl)ethyl]amino}propyl)-5-[(3ar,4r,6as)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanamide
CC(=C)C(=O)NCCCC[C@H](N)C(O)=O	A1BIE	n~6~-(2-methylprop-2-enoyl)-l-lysine
CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(\C)=C/CSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	A1BIG	l-gamma-glutamyl-s-[(2z,6e)-3,7,15-trimethyl-11-methylidenehexadeca-2,6,14-trien-1-yl]-l-cysteinylglycine
CCCCCCCC(=O)N[C@@H](CCCCN)C(O)=O	A1BIH	n~2~-octanoyl-l-lysine
CCCN1C(=O)N(CCCNC(=O)c2ccc(cc2)[S](F)(=O)=O)c3nc4cc(OC)ccn4c3C1=O	A1BII	luf7602
CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O	A1BIJ	2-hydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione
N[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H]1O[C@H]([C@@H]2O[P](O)(O)=O)N3C=CC(=O)NC3=O)C(O)=O	A1BIK	1-(5-amino-3,7-anhydro-5-deoxy-2-o-phosphono-d-threo-beta-d-allo-octofuranuronosyl)pyrimidine-2,4(1h,3h)-dione
CN1C[C@@H](COc2cc(C)c(c(C)c2)C(=O)Nc3ccc(Cl)c(CC(O)=O)c3)Oc4ccccc14	A1BIL	[2-chloro-5-(2,6-dimethyl-4-{[(2s)-4-methyl-3,4-dihydro-2h-1,4-benzoxazin-2-yl]methoxy}benzamido)phenyl]acetic acid
CC(C)(O\N=C(/C(=O)N[C@@H]([C@H]1SCC(=C)C(=N1)C(O)=O)C(O)=O)c2csc(N)n2)C(O)=O	A1BIM	(2r)-2-[(r)-{[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
Fc1ccc(cc1)c2nn3cc(F)ccc3c2c4ccncc4	A1BIN	6-fluoro-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
Fc1ccc(cc1)c2nn3cc(ccc3c2c4ccncc4)C#N	A1BIO	2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine-6-carbonitrile
Fc1ccc(cc1)c2nc3cc(F)ccn3c2c4ccncc4	A1BIP	7-fluoro-2-(4-fluorophenyl)-3-(pyridin-4-yl)imidazo[1,2-a]pyridine
Fc1ccc(cc1)c2nc3cc(ccn3c2c4ccncc4)C#N	A1BIQ	2-(4-fluorophenyl)-3-(pyridin-4-yl)imidazo[1,2-a]pyridine-7-carbonitrile
CN1C[C@@H]2[C@H](C1)c3cc(Cl)ccc3Oc4ccccc24	A1BIR	(3as,12br)-asenapine
CN[S](=O)(=O)Nc1cccc(OC2=C(C)C(=O)N(C)C(=C2C(=O)NC3CC3)Nc4ccc(I)cc4F)c1Cl	A1BIS	4-[2-chloro-3-(methylsulfamamido)phenoxy]-n-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide
CC(C)[C@@H]1CCCN[C@H]1C(O)=O	A1BIT	(2r,3s)-3-(propan-2-yl)piperidine-2-carboxylic acid
N[C@H](C(O)=O)c1ccc(Cl)cc1	A1BIU	(2s)-amino(4-chlorophenyl)acetic acid
CN1C(=O)NC(=O)c2c1[nH]c(c3ccc(Cl)cc3)c2[C@H]4C(=O)N(C)c5ccccc45	A1BIV	6-(4-chlorophenyl)-1-methyl-5-[(3s)-1-methyl-2-oxo-2,3-dihydro-1h-indol-3-yl]-1h-pyrrolo[2,3-d]pyrimidine-2,4(3h,7h)-dione
Oc1cnc2cc(ccc2n1)C(=O)N[C@@H]3CCC[S](=O)(=O)c4ccccc34	A1BIW	n-[(5r)-1,1-dioxo-2,3,4,5-tetrahydro-1h-1lambda~6~-benzothiepin-5-yl]-2-hydroxyquinoxaline-6-carboxamide
CCOc1cccc(c1)[C@@H]2CC(=O)Nc3n(nc(C)c23)c4ccc5nncn5n4	A1BIX	(4s)-4-(3-ethoxyphenyl)-3-methyl-1-[(4r)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4,5,7-tetrahydro-6h-pyrazolo[3,4-b]pyridin-6-one
CNC(=O)[C@@H](N)c1ccc(Cl)cc1	A1BIY	(2s)-2-amino-2-(4-chlorophenyl)-n-methylacetamide
Nc1ncnc2n(nc(c3ccc(cc3)C(=O)Nc4cc(OC(F)(F)F)ccn4)c12)[C@@H]5CCCN(C5)C(=O)C6CC6	A1BIZ	4-{4-amino-1-[(3r)-1-(cyclopropanecarbonyl)piperidin-3-yl]-1h-pyrazolo[3,4-d]pyrimidin-3-yl}-n-[4-(trifluoromethoxy)pyridin-2-yl]benzamide
CNC(=O)C[C@@H](C)Nc1ncnc2[nH]c3cc(Br)ccc3c12	A1BJ0	(3r)-3-[(7-bromo-9h-pyrimido[4,5-b]indol-4-yl)amino]-n-methylbutanamide
Fc1ccc(CSc2ncnc3[nH]cnc23)cc1Cl	A1BJ1	6-{[(3-chloro-4-fluorophenyl)methyl]sulfanyl}-9h-purine
Fc1cccc(CSc2ncnc3[nH]cnc23)c1	A1BJ2	6-{[(3-fluorophenyl)methyl]sulfanyl}-9h-purine
NC(=O)[C@@H]1CCCC[C@@H]1Nc2ncnc3ccsc23	A1BJ3	(1r,2s)-2-[(thieno[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxamide
OCc1[nH]c2cc(Br)cnc2n1	A1BJ4	(6-bromo-1h-imidazo[4,5-b]pyridin-2-yl)methanol
CCc1c[nH]c2ncnc(NC[C@@](C)(O)C(C)C)c12	A1BJ5	(2s)-1-[(5-ethyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol
CC(C)[C@]1(CO)CCCN(C1)c2ncnc3[nH]ccc23	A1BJ6	[(3r)-3-(propan-2-yl)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
O=C(Nc1sccn1)[C@@H]2CCCN(C2)c3ccc(cn3)C#N	A1BJ7	(3r)-1-(5-cyanopyridin-2-yl)-n-(1,3-thiazol-2-yl)piperidine-3-carboxamide
Cc1[nH]c2ncnc(NC[C@H]3NC(=O)CC3(C)C)c2c1C	A1BJ8	(5s)-5-{[(5,6-dimethyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-4,4-dimethylpyrrolidin-2-one
NC(=O)c1c[nH]c2ncnc(NCc3cc(O)ccc3F)c12	A1BJ9	4-{[(2-fluoro-5-hydroxyphenyl)methyl]amino}-7h-pyrrolo[2,3-d]pyrimidine-5-carboxamide
C[C@@H]1N(CCc2[nH]c3c(Cl)c(Cl)ccc3c12)C(=O)c4ncc(OCCO)cn4	A1BJA	[(1s)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl][5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3cccc(C(O)=O)c3OB2O)c4ccc(cc4)C(O)=O)C(=O)C1=O	A1BJB	(3r)-3-({(2r)-2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl}amino)-2-hydroxy-3,4-dihydro-2h-1,2-benzoxaborinine-8-carboxylic acid
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3cccc(C(O)=O)c3OB2O)c4ccc(cc4)[P](O)(O)=O)C(=O)C1=O	A1BJC	(3r)-3-{[(2r)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino}-2-hydroxy-3,4-dihydro-2h-1,2-benzoxaborinine-8-carboxylic acid
C[C@H](N(C)C(=O)c1cccnc1C(O)=O)C(=O)Nc2cc(Cl)cc(c2)c3[nH]ccn3	A1BJD	3-{[(2s)-1-{[(5p)-3-chloro-5-(1h-imidazol-2-yl)phenyl]amino}-1-oxopropan-2-yl](methyl)carbamoyl}pyridine-2-carboxylic acid
Nc1ncnc2[nH]nc(c3ccc(Oc4ccccc4)cc3)c12	A1BJE	3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
OC(=O)c1ncccc1C(=O)NCC(=O)Nc2ccc(F)c(Cl)c2	A1BJH	3-{[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl}pyridine-2-carboxylic acid
C1C(CN1c2ncnc3[nH]ccc23)n4cccn4	A1BJI	4-[3-(1h-pyrazol-1-yl)azetidin-1-yl]-7h-pyrrolo[2,3-d]pyrimidine
Cc1c(O)cccc1C(=O)N[C@@H]2CC[C@@H](CC2)NC(=O)c3ccn4ccnc4n3	A1BJJ	(4r)-n-[(1s,4s)-4-(3-hydroxy-2-methylbenzamido)cyclohexyl]imidazo[1,2-a]pyrimidine-7-carboxamide
O=C(c1ccccc1)c2ccc(CSc3ncnc4[nH]cnc34)cc2	A1BJK	phenyl(4-{[(9h-purin-6-yl)sulfanyl]methyl}phenyl)methanone
Nc1nc2[nH]ccc2c(n1)N3CCC4(CCC4)[C@H](CO)C3	A1BJL	[(5s)-7-(2-amino-7h-pyrrolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[3.5]nonan-5-yl]methanol
Brc1cnc2[nH]nc(C(=O)N3CCCN(C4CC4)[S]3(=O)=O)c2c1	A1BJM	2-(5-bromo-1h-pyrazolo[3,4-b]pyridine-3-carbonyl)-6-cyclopropyl-1lambda~6~,2,6-thiadiazinane-1,1-dione
CC(=O)Nc1sc(cn1)[S](=O)(=O)NC(=O)C2(CCC2)c3ccc(Cl)c(Cl)c3	A1BJN	n-(2-acetamido-1,3-thiazole-5-sulfonyl)-1-(3,4-dichlorophenyl)cyclobutane-1-carboxamide
Fc1ccc2c([nH]c3ncnc(N[C@H]4CCC(=O)NC4=O)c23)c1	A1BJO	(3s)-3-[(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)amino]piperidine-2,6-dione
Fc1ccccc1[C@H]2CCN(C2)c3ncnc4[nH]ccc34	A1BJP	4-[(3r)-3-(2-fluorophenyl)pyrrolidin-1-yl]-7h-pyrrolo[2,3-d]pyrimidine
CCc1c[nH]c2ncnc(NCC(C)(C)CC(F)(F)F)c12	A1BJQ	5-ethyl-n-(4,4,4-trifluoro-2,2-dimethylbutyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
Fc1ccc2c([nH]c3ncnc(N[C@@H]4CCOC4)c23)c1	A1BJR	7-fluoro-n-[(3r)-oxolan-3-yl]-9h-pyrimido[4,5-b]indol-4-amine
FC(F)c1cccc(CSc2ncnc3[nH]cnc23)c1	A1BJS	6-({[3-(difluoromethyl)phenyl]methyl}sulfanyl)-9h-purine
COC[C@H](O)C1(CC1)Nc2ncnc3[nH]c4cc(Br)ccc4c23	A1BJT	(1r)-1-{1-[(7-bromo-9h-pyrimido[4,5-b]indol-4-yl)amino]cyclopropyl}-2-methoxyethan-1-ol
OC(=O)C1(CC1)c2ccc(Cl)c(Br)c2	A1BJU	1-(3-bromo-4-chlorophenyl)cyclopropane-1-carboxylic acid
CCCN1C[C@@H](CNc2ncnc3[nH]c4cc(F)ccc4c23)CC1=O	A1BJV	(4r)-4-{[(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1-propylpyrrolidin-2-one
Fc1ccc2c([nH]c3ncnc(NCCN4CCOC4=O)c23)c1	A1BJW	3-{2-[(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)amino]ethyl}-1,3-oxazolidin-2-one
Cc1c(Cl)cc(cc1Cl)[S](=O)(=O)NNC(=O)c2ccccc2O	A1BJX	n'-(3,5-dichloro-4-methylbenzene-1-sulfonyl)-2-hydroxybenzohydrazide
Cc1[nH]c2ncnc(N[C@@H]3CCCC3(C)C)c2c1C	A1BJY	n-[(1r)-2,2-dimethylcyclopentyl]-5,6-dimethyl-7h-pyrrolo[2,3-d]pyrimidin-4-amine
Cc1[nH]c2ncnc(C(=C)CCO)c2c1	A1BJZ	3-(6-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-en-1-ol
CCn1nc(cc1C)C(=O)Nc2cccc(N[S](C)(=O)=O)c2	A1BK0	1-ethyl-n-[3-(methanesulfonamido)phenyl]-5-methyl-1h-pyrazole-3-carboxamide
COC(=O)[C@H](O)[C@H](C[C@@H]1CC=NC1=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(O)=O	A1BK3	n-carboxy-l-phenylalanyl-n-{(2s,3r)-3-hydroxy-4-methoxy-4-oxo-1-[(3r)-2-oxo-3,4-dihydro-2h-pyrrol-3-yl]butan-2-yl}-l-lysinamide
COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(O)O	A1BK4	n-(dihydroxymethyl)-l-phenylalanyl-n-[(2r,3s)-2-hydroxy-1-methoxy-5-methyl-1-oxohexan-3-yl]-l-lysinamide
CC(C)Oc1ccc(cc1)c2cn3c(cc2C)ncc3c4ccc(OC(C)(C)C)cc4	A1BK9	(4s)-3-(4-tert-butoxyphenyl)-7-methyl-6-{4-[(propan-2-yl)oxy]phenyl}imidazo[1,2-a]pyridine
Fc1cccc2CN(CCOc12)c3ncnc4[nH]ccc34	A1BKA	9-fluoro-4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
NC(=O)C1(CC1)CNc2ncnc3[nH]c4cc(Br)ccc4c23	A1BKB	1-{[(7-bromo-9h-pyrimido[4,5-b]indol-4-yl)amino]methyl}cyclopropane-1-carboxamide
Clc1[nH]c2ncnc(N3[C@H]4CCC[C@@H]3CC(=O)NC4)c2c1	A1BKC	(1s,6r)-10-(6-chloro-7h-pyrrolo[2,3-d]pyrimidin-4-yl)-3,10-diazabicyclo[4.3.1]decan-4-one
Fc1cc(F)c(Sc2ncnc3[nH]cc(C#N)c23)c(F)c1	A1BKD	4-[(2,4,6-trifluorophenyl)sulfanyl]-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
C[S](=O)(=O)c1c(F)cc(NC(=O)[C@H]2C[C@@H]2c3cccnc3)cc1F	A1BKE	(1s,2s)-n-[3,5-difluoro-4-(methanesulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropane-1-carboxamide
CCc1cccc(CSc2ncnc3[nH]cnc23)c1	A1BKF	6-{[(3-ethylphenyl)methyl]sulfanyl}-9h-purine
FCCN1CC[C@@H](Nc2ncnc3[nH]c4cc(F)ccc4c23)C1=O	A1BKG	(3r)-1-(2-fluoroethyl)-3-[(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one
CNC(=O)[C@@H]1CCCC[C@@H]1Nc2ncnc3[nH]c4cc(F)ccc4c23	A1BKH	(1r,2s)-2-[(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)amino]-n-methylcyclohexane-1-carboxamide
C[C@H](CCN1CCOC1=O)Nc2ncnc3[nH]cc(Br)c23	A1BKI	3-{(3r)-3-[(5-bromo-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl}-1,3-oxazolidin-2-one
CC(C)Oc1ccc(C(=O)Nc2ncnc3[nH]ccc23)c(Br)c1F	A1BKK	2-bromo-3-fluoro-4-[(propan-2-yl)oxy]-n-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)benzamide
Cc1[nH]c2ncnc(NC(=O)CC(C)(C)C)c2c1C	A1BKL	n-(5,6-dimethyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-dimethylbutanamide
Cc1[nH]c2ncnc(NC(=O)CCC(Br)=C)c2c1C	A1BKM	4-bromo-n-(5,6-dimethyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)pent-4-enamide
O[C@@]1(CCN(C1)C(=O)c2cnc3[nH]ccc3c2)CNC(=O)c4cccc(n4)C5CC5	A1BKN	6-cyclopropyl-n-{[(3s)-3-hydroxy-1-(1h-pyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide
C[C@@]1(C[C@@H](O)C1)Nc2ncnc3[nH]c4cc(F)ccc4c23	A1BKO	(1s,3s)-3-[(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)amino]-3-methylcyclobutan-1-ol
CC[C@@H](Nc1ncnc2[nH]c3cc(F)ccc3c12)c4sccn4	A1BKP	7-fluoro-n-[(1r)-1-(1,3-thiazol-2-yl)propyl]-9h-pyrimido[4,5-b]indol-4-amine
NC(=O)c1c[nH]c2ncnc(N[C@H]3CCCC=C3Br)c12	A1BKQ	4-{[(1s)-2-bromocyclohex-2-en-1-yl]amino}-7h-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CCCN([C@@H]1CCc2c(F)cccc12)C(=O)C3CCN(CC3)[S](=O)(=O)c4ccc5[nH]ncc5c4	A1BKS	vu6007678
Oc1ccc(cc1)c2nnc3COc4ccccc4Cn23	A1BKT	4-[(4r)-5h,11h-[1,2,4]triazolo[3,4-c][1,4]benzoxazepin-3-yl]phenol
CC(=C)COc1ccccc1NC(=O)c2[nH]cnc2C	A1BKU	4-methyl-n-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1h-imidazole-5-carboxamide
COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)NN(CC3=CC=CNC3=O)C(=O)C(Cl)Cl	A1BKV	n-[(2s)-1-{2-(dichloroacetyl)-2-[(2-oxo-1,2-dihydropyridin-3-yl)methyl]hydrazin-1-yl}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1h-indole-2-carboxamide
Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@H]5CCCNC5	A1BKW	3-(4-phenoxyphenyl)-1-[(3s)-piperidin-3-yl]-1h-pyrazolo[3,4-d]pyrimidin-4-amine
Cc1cccnc1c2csc(c2)C(=O)Nc3cc(Cl)cc(N[S](C)(=O)=O)c3	A1BKX	(4m)-n-[3-chloro-5-(methanesulfonamido)phenyl]-4-(3-methylpyridin-2-yl)thiophene-2-carboxamide
C[S](=O)(=O)Nc1cc(Br)cc(NC(=O)c2scc(c2)c3ccccc3)c1	A1BKY	n-[3-bromo-5-(methanesulfonamido)phenyl]-4-phenylthiophene-2-carboxamide
C[S](=O)(=O)Nc1cccc(NC(=O)c2scc(c2)c3ccccc3)c1	A1BKZ	n-[3-(methanesulfonamido)phenyl]-4-phenylthiophene-2-carboxamide
OC(=O)Cc1occc1C(=O)Nc2ccc(cc2)C(F)(F)F	A1BL0	(3-{[4-(trifluoromethyl)phenyl]carbamoyl}furan-2-yl)acetic acid
CC(=O)Nc1ccc(cc1)C(F)(F)F	A1BL1	n-[4-(trifluoromethyl)phenyl]acetamide
OC(=O)c1nnn(n1)c2ccc(OC(F)(F)F)cc2	A1BL2	2-[4-(trifluoromethoxy)phenyl]-2h-tetrazole-5-carboxylic acid
Cc1cc2c(NC(=O)N[S]2(=O)=O)cc1Cl	A1BL3	6-chloro-7-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2h,4h)-trione
Nc1cc(cn2cc(nc12)C3CC3)C(O)=O	A1BL4	(4r)-8-amino-2-cyclopropylimidazo[1,2-a]pyridine-6-carboxylic acid
Nc1cc(cnc1N)C(O)=O	A1BL5	5,6-diaminopyridine-3-carboxylic acid
OC(=O)Cc1nc(Nc2ccccc2)sc1C(=O)Nc3ccc(cc3)C(F)(F)F	A1BL6	(2-anilino-5-{[4-(trifluoromethyl)phenyl]carbamoyl}-1,3-thiazol-4-yl)acetic acid
OC(=O)Cc1cnc(nc1C(=O)Nc2ccc(cc2)C(F)(F)F)N3CCN(CC3)C(=O)c4ccncn4	A1BL7	(2-[4-(pyrimidine-4-carbonyl)piperazin-1-yl]-4-{[4-(trifluoromethyl)phenyl]carbamoyl}pyrimidin-5-yl)acetic acid
OC(=O)Cc1nc(sc1C(=O)Nc2ccc(cc2)C(F)(F)F)c3cccc4C[C@H](Cc34)C(=O)Nc5ccccc5	A1BL8	(2-[(2r)-2-(phenylcarbamoyl)-2,3-dihydro-1h-inden-4-yl]-5-{[4-(trifluoromethyl)phenyl]carbamoyl}-1,3-thiazol-4-yl)acetic acid
CN(C)c1cnc(c2cccc3ccccc23)c(n1)c4ccncc4	A1BLA	(5p)-n,n-dimethyl-5-(naphthalen-1-yl)-6-(pyridin-4-yl)pyrazin-2-amine
C[S](=O)(=O)c1cccc(Nc2ncc3C=C(C(=O)N(CCO)c3n2)c4ccc(Cl)cc4Cl)c1	A1BLB	(6m)-6-(2,4-dichlorophenyl)-8-(2-hydroxyethyl)-2-[3-(methanesulfonyl)anilino]pyrido[2,3-d]pyrimidin-7(8h)-one
CCOc1ccc2cc(cnc2c1)c3nn(C4CCOCC4)c(N)c3C(N)=O	A1BLC	(3p)-5-amino-3-(7-ethoxyquinolin-3-yl)-1-(oxan-4-yl)-1h-pyrazole-4-carboxamide
CCOc1cc(Cl)ccc1N2C(=O)c3cc(F)ccc3N=C2CN4CCNCC4	A1BLD	(3p)-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-[(piperazin-1-yl)methyl]quinazolin-4(3h)-one
CC1CCN(CC1)c2nc(NC3CN(C3)C(C)=O)cc(n2)C(=O)NC[C@@H](O)[C@@H]4Cc5ccc(OCc6ocnc6C)cc5CN4	A1BLF	6-[(1-acetylazetidin-3-yl)amino]-n-[(2r)-2-hydroxy-2-{(3s)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl}ethyl]-2-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
O[C@H](CNC(=O)c1ccnc(NC2CCC2)c1)[C@@H]3Cc4ccccc4CN3	A1BLG	2-(cyclobutylamino)-n-{(2r)-2-hydroxy-2-[(3s)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl}pyridine-4-carboxamide
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCN(Cc3ccccn3)Cc4ccccn4	A1BLH	n-(5-{bis[(pyridin-2-yl)methyl]amino}pentyl)-5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanamide
Cn1nccc1Cc2ccc3CN(CCc3c2)[C@@H]4CCN(C[C@H]4O)C(=O)c5ccnc(NC6CCC6)c5	A1BLI	[2-(cyclobutylamino)pyridin-4-yl][(3r,4r)-3-hydroxy-4-{6-[(1-methyl-1h-pyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-2(1h)-yl}piperidin-1-yl]methanone
CN(C)c1cc(c(Cl)nn1)c2ccncc2	A1BLJ	6-chloro-n,n-dimethyl-5-(pyridin-4-yl)pyridazin-3-amine
O[C@@H](CNC(=O)c1ccnc(NC2CCC2)c1)CN3CCc4cc(OCc5c[nH]nc5)ccc4C3	A1BLK	2-(cyclobutylamino)-n-[(2s)-2-hydroxy-3-{6-[(1h-pyrazol-4-yl)methoxy]-3,4-dihydroisoquinolin-2(1h)-yl}propyl]pyridine-4-carboxamide
Cn1nccc1COc2ccc3CN(CCc3c2)C[C@@H](O)CNC(=O)c4ccnc(NC5CCC5)c4	A1BLL	2-(cyclobutylamino)-n-[(2s)-2-hydroxy-3-{6-[(1-methyl-1h-pyrazol-5-yl)methoxy]-3,4-dihydroisoquinolin-2(1h)-yl}propyl]pyridine-4-carboxamide
CC(=O)N1CCC(CC1)Nc2cc(ncn2)C(=O)NC[C@H](O)CN3CCc4ccccc4C3	A1BLM	pemrametostat
CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12	A1BLN	(3s,4r)-4-[({3-[(5-amino-7-{[(3s)-1-hydroxyhexan-3-yl]amino}-1h-pyrazolo[4,3-d]pyrimidin-1-yl)methyl]-4-methoxyphenyl}methyl)amino]oxolan-3-ol
CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc4cc(CN[C@@H]5COC[C@H]5O)ccc4OC)c12	A1BLO	(3s,4r)-4-[({3-[(2-amino-4-{[(3s)-1-hydroxyhexan-3-yl]amino}-5h-pyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl}methyl)amino]oxolan-3-ol
CN1CCC[C@H](C1)Nc2nnc(c3CCCc23)c4ccc(cc4O)C(F)(F)F	A1BLP	(2p)-2-(4-{[(3r)-1-methylpiperidin-3-yl]amino}-6,7-dihydro-5h-cyclopenta[d]pyridazin-1-yl)-5-(trifluoromethyl)phenol
CN1CCC[C@H](C1)Nc2nnc(c3CCCCc23)c4ccc(cc4O)C(F)(F)F	A1BLQ	(2p)-2-(4-{[(3r)-1-methylpiperidin-3-yl]amino}-5,6,7,8-tetrahydrophthalazin-1-yl)-5-(trifluoromethyl)phenol
CN1CCC[C@H](C1)Nc2ccc(nn2)c3ccc(cc3O)C(F)(F)F	A1BLR	(2m)-2-(6-{[(3r)-1-methylpiperidin-3-yl]amino}pyridazin-3-yl)-5-(trifluoromethyl)phenol
CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc4cc(CN[C@H]5CCOC5)ccc4OC)c12	A1BLT	(3s)-3-[(2-amino-5-{[2-methoxy-5-({[(3s)-oxolan-3-yl]amino}methyl)phenyl]methyl}-5h-pyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol
CNc1nc(N[C@@H]2CCc3c(cccc23)C#N)cc(n1)c4cccc(c4)N5CCCC5	A1BLV	(1r)-1-({(6m)-2-(methylamino)-6-[3-(pyrrolidin-1-yl)phenyl]pyrimidin-4-yl}amino)-2,3-dihydro-1h-indene-4-carbonitrile
CCOc1cc(cc(c1O)[N](=O)=O)[C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](C3)c4ccc(F)cc4	A1BLX	(4s,7r)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-7-(4-fluorophenyl)-4,6,7,8-tetrahydroquinoline-2,5(1h,3h)-dione
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	A1BLY	nonadecafluorodecanoic acid
CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)[S](=O)(=O)c2ccc(cn2)C(F)(F)F	A1BLZ	2-methyl-n-(2-{[2-(trifluoromethyl)phenyl]sulfanyl}ethyl)-2-[5-(trifluoromethyl)pyridine-2-sulfonyl]propanamide
CC(C)c1n2nc(Cl)cc2ncc1NC(=O)Nc3cnc(n4nccn4)c(Cl)c3	A1BM0	n-[(8r)-2-chloro-7-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-n'-[5-chloro-6-(2h-1,2,3-triazol-2-yl)pyridin-3-yl]urea
CNc1ccc2ccccc2n1	A1BM1	n-methylquinolin-2-amine
CC(C)(C)c1cn2cccnc2n1	A1BM2	(4s)-2-tert-butylimidazo[1,2-a]pyrimidine
CCN(CC)C(=O)c1ccnc(C)n1	A1BM3	n,n-diethyl-2-methylpyrimidine-4-carboxamide
Cc1csc(NC(=O)C2CCOCC2)n1	A1BM4	n-(4-methyl-1,3-thiazol-2-yl)oxane-4-carboxamide
NC(=O)[C@@H](O)C1CCOCC1	A1BM5	(2s)-2-hydroxy-2-(oxan-4-yl)acetamide
O=C1NC[C@@H]2CCCCN12	A1BM6	(4s,8as)-hexahydroimidazo[1,5-a]pyridin-3(2h)-one
CC(=O)N1CCN(CC1)c2ccc(c(n2)c3ccc(F)c(\C=C/4SC(=O)NC/4=O)c3)[N+]([O-])=O	A1BM8	(5e)-5-({(5p)-5-[6-(4-acetylpiperazin-1-yl)-3-nitropyridin-2-yl]-2-fluorophenyl}methylidene)-1,3-thiazolidine-2,4-dione
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	A1BM9	hentriacontafluorohexadecanoic acid
OC(=O)C1(CC1)[C@H]2CCN(c3ccccc23)[S](=O)(=O)c4occc4	A1BMB	1-[(4s)-1-(furan-2-sulfonyl)-1,2,3,4-tetrahydroquinolin-4-yl]cyclopropane-1-carboxylic acid
C[C@@H](NC1=NC2=C(CNCC2)C(=O)N1C3CC4(COC4)C3)c5cccc(c5C)C(F)(F)F	A1BMD	2-({(1r)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-3-(2-oxaspiro[3.3]heptan-6-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3h)-one
C[C@@H](NC1=NC2=C(CNCC2)C3=CC(=O)N(C=C13)C4CCOCC4)c5cccc(c5C)C(F)(F)F	A1BME	6-({(1r)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-8-(oxan-4-yl)-1,3,4,8-tetrahydropyrido[3,4-c][1,6]naphthyridin-9(2h)-one
CC(C)=CCC\C(C)=C\CC\C(C)=C\CS	A1BMF	(2e,6e)-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol
COc1cc(cc(OC)c1OC)C(=O)c2[nH]cc(n2)c3cccc4[nH]ccc34	A1BMG	[(4m)-4-(1h-indol-4-yl)-1h-imidazol-2-yl](3,4,5-trimethoxyphenyl)methanone
CCCCC[C@H](N)CC(=O)N[C@@H](CCCCC)CC(=O)NCC(O)=O	A1BMH	n-{(3s)-3-[(3s)-3-aminooctanamido]octanoyl}glycine
FC(F)(F)c1ccnc(n1)N2CCNCC2	A1BML	2-(piperazin-1-yl)-4-(trifluoromethyl)pyrimidine
C[C@@H]1CCCN(CC1)C(=O)c2cscn2	A1BMM	[(4r)-4-methylazepan-1-yl](1,3-thiazol-4-yl)methanone
CN[C@@H]1CCCN(C1=O)c2ccccc2	A1BMN	(3r)-3-(methylamino)-1-phenylpiperidin-2-one
CC(C)CNC(=O)c1nccn1C	A1BMO	1-methyl-n-(2-methylpropyl)-1h-imidazole-2-carboxamide
Fc1cccnc1N[C@H]2CCCOCC2	A1BMP	3-fluoro-n-[(4s)-oxepan-4-yl]pyridin-2-amine
NCc1noc(n1)c2ccccc2F	A1BMQ	1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine
C[C@H]1[C@H](O)CCCN1Cc2ccccc2	A1BMR	(2s,3r)-1-benzyl-2-methylpiperidin-3-ol
COCC(=O)N[C@@]1(C)CC[S](=O)(=O)C1	A1BMS	2-methoxy-n-[(3s)-3-methyl-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide
C[C@@H]1CCc2ccccc2N1C(C)=O	A1BMT	1-[(2s)-2-methyl-3,4-dihydroquinolin-1(2h)-yl]ethan-1-one
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1Cc2cc(F)ccc2C[C@H]1C(=O)N[C@@H](C[C@@H]3CCCNC3=O)[C@H](O)c4sc5ccccc5n4	A1BMU	(3s)-n-{(1s,2s)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3s)-2-oxopiperidin-3-yl]propan-2-yl}-7-fluoro-2-[3-methyl-n-(trifluoroacetyl)-l-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
C[C@@H]1CCCCN1C(=O)c2cnccn2	A1BMV	[(2r)-2-methylpiperidin-1-yl](pyrazin-2-yl)methanone
Cc1cc(on1)C(=O)NC[C@@H]2CCOC2	A1BMW	3-methyl-n-{[(3s)-oxolan-3-yl]methyl}-1,2-oxazole-5-carboxamide
CC1(C)CN(C(=O)Nc2cnc(n3nccn3)c(Cl)c2)c4cnc5cc(Cl)nn5c14	A1BMX	(9r)-2-chloro-n-[5-chloro-6-(2h-1,2,3-triazol-2-yl)pyridin-3-yl]-8,8-dimethyl-7,8-dihydro-6h-pyrazolo[1,5-a]pyrrolo[2,3-e]pyrimidine-6-carboxamide
C[C@]1(CN(C(=O)Nc2cnc(n3nccn3)c(Cl)c2)c4cnc5cc(Cl)nn5c14)C(F)(F)F	A1BMY	(8r,9r)-2-chloro-n-[5-chloro-6-(2h-1,2,3-triazol-2-yl)pyridin-3-yl]-8-methyl-8-(trifluoromethyl)-7,8-dihydro-6h-pyrazolo[1,5-a]pyrrolo[2,3-e]pyrimidine-6-carboxamide
CCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	A1BMZ	n~3~-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-n-(2-octanamidoethyl)-beta-alaninamide
Cn1cnc2c(NC(=O)N3CCC[C@@H](C3)C(N)=O)cccc12	A1BN0	(3s)-n~1~-(1-methyl-1h-1,3-benzimidazol-4-yl)piperidine-1,3-dicarboxamide
Cn1cc(C(=O)NCc2onc(C)c2)c3ccccc13	A1BN1	1-methyl-n-[(3-methyl-1,2-oxazol-5-yl)methyl]-1h-indole-3-carboxamide
COc1ccccc1N(C)C(=O)N2CCC[C@@H](C2)C(N)=O	A1BN2	(3s)-n~1~-(2-methoxyphenyl)-n~1~-methylpiperidine-1,3-dicarboxamide
CCN(CC1CC1)C(=O)c2cccc(CC(=O)N3CCC[C@@H](C3)C(N)=O)c2	A1BN3	(3s)-1-({3-[(cyclopropylmethyl)(ethyl)carbamoyl]phenyl}acetyl)piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccnc2O	A1BN4	(3s)-1-[(2-hydroxypyridin-3-yl)acetyl]piperidine-3-carboxamide
Cc1ccccc1NC(=O)c2cncc(c2)C(N)=O	A1BN5	n~3~-(2-methylphenyl)pyridine-3,5-dicarboxamide
CC1=CC(=C(CC(=O)N2CCC[C@@H](C2)C(N)=O)C(=O)N1)C	A1BN6	(3s)-1-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)C(F)(F)c2cnsc2Cl	A1BN7	(3s)-1-[(5-chloro-1,2-thiazol-4-yl)di(fluoro)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCC(=O)N(C1)Cc2csc3ccccc23	A1BN8	(3s)-1-[(1-benzothiophen-3-yl)methyl]-6-oxopiperidine-3-carboxamide
Cn1cc2c(CC(=O)N3CCC[C@@H](C3)C(N)=O)cccc2n1	A1BN9	(3s)-1-[(2-methyl-2h-indazol-4-yl)acetyl]piperidine-3-carboxamide
CO[C@@H]([C@@H]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)[C@H]1O)C(O)=O	A1BNA	(2s)-methoxy[(2r,3s)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]acetic acid
COC(=O)[C@@H](N)Cc1c[nH]c2ccc(C)cc12	A1BNB	methyl 5-methyl-l-tryptophanate
CNC[C@@H]1COc2ccccc2O1	A1BNE	1-[(2r)-2,3-dihydro-1,4-benzodioxin-2-yl]-n-methylmethanamine
CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)N[C@@H](Cc9c[nH]c%10ccc(C)cc9%10)C(=O)OC	A1BNI	methyl (2s)-2-({(2s)-2-[(2r,3s)-3-{[(2s,4r,5r,6r)-4-{[(2s,4r,5s,6r)-4-{[(2s,4s,5r,6r)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2s,4r,5r,6r)-4-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-(5-methyl-1h-indol-3-yl)propanoate (non-preferred name)
COC(=O)[C@@H](N)Cc1c[nH]c2c(C)cccc12	A1BNJ	methyl 7-methyl-l-tryptophanate
CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)N[C@@H](Cc9c[nH]c%10c(C)cccc9%10)C(=O)OC	A1BNK	methyl (2s)-2-({(2s)-2-[(2r,3s)-3-{[(2s,4r,5r,6r)-4-{[(2s,4r,5s,6r)-4-{[(2s,4s,5r,6r)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2s,4r,5r,6r)-4-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-(7-methyl-1h-indol-3-yl)propanoate (non-preferred name)
CCn1cc(CN2[C@H](C)[C@@]3(C)C[C@@H]([C@@H]2C=C3c4cccc(O)c4)C(=O)OC)cn1	A1BNM	methyl (1s,3r,4s,6s,8m)-2-[(1-ethyl-1h-pyrazol-4-yl)methyl]-8-(3-hydroxyphenyl)-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
[SeH]CCCCCC(=O)Nc1ccccc1	A1BNN	n-phenyl-6-selanylhexanamide
C[C@H](n1cnc2N(C)C(=O)N(Cc3onc(C)n3)C(=O)c12)C(=O)Nc4cccc(n4)c5cnc(nc5)C(F)(F)F	A1BNO	(2s)-2-{3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl}-n-{6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl}propanamide
CN(C)C(=O)N(C)[C@@H]1CC[S](=O)(=O)C1	A1BNP	n-[(3r)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-n,n',n'-trimethylurea
CC(=O)CC=O	A1BNQ	acetoacetyl group
O=C(CSC1=NC(=O)c2ccccc2N1)NC3CCCCC3	A1BNR	n-cyclohexyl-2-[(4-oxo-1,4-dihydroquinazolin-2-yl)sulfanyl]acetamide
C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CN2CCN(CC2)c3cc(nnc3N)c4ccccc4O)C(C)(C)C)c5ccc(cc5)c6scnc6C	A1BNT	n-({4-[(6m)-3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}acetyl)-3-methyl-l-valyl-(4r)-4-hydroxy-n-{(1s)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-l-prolinamide
CN(CCN)c1ccnc(N)n1	A1BNU	n~4~-(2-aminoethyl)-n~4~-methylpyrimidine-2,4-diamine
Fc1ccccc1C(=O)N[C@H](Cc2ccccc2)C(=O)Nc3ccccc3N4CC[S](=O)(=O)CC4	A1BNV	n-[2-(1,1-dioxo-1lambda~6~-thiomorpholin-4-yl)phenyl]-nalpha-(2-fluorobenzoyl)-d-phenylalaninamide
Oc1cccc(CN(C(=O)Nc2ccccc2Cl)c3cc(ccc3n4ccnc4)C(F)(F)F)c1	A1BNX	n'-(2-chlorophenyl)-n-[(3-hydroxyphenyl)methyl]-n-[(2p)-2-(1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
OC(=O)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O	A1BNY	2-hydroxy-3,5-dinitrobenzoic acid
NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H](Cc2ccc(F)cc2)c3ccccc3	A1BNZ	(3s)-1-[(2s)-3-(4-fluorophenyl)-2-phenylpropanoyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ncc3ccc(Br)cn23	A1BO0	(3s)-1-{[(4r)-6-bromoimidazo[1,5-a]pyridin-3-yl]acetyl}piperidine-3-carboxamide
Cc1ccccc1CNC(=O)N2CCC[C@@H](C2)C(N)=O	A1BO1	(3s)-n~1~-[(2-methylphenyl)methyl]piperidine-1,3-dicarboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccsc2C#N	A1BO2	(3s)-1-[(2-cyanothiophen-3-yl)acetyl]piperidine-3-carboxamide
COc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(N)=O)[S](C)(=O)=O	A1BO3	(3s)-n~1~-[5-(methanesulfonyl)-2-methoxyphenyl]piperidine-1,3-dicarboxamide
CO[C@@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2ccccc2C	A1BO4	(3s)-1-[(2r)-2-methoxy-2-(2-methylphenyl)acetyl]piperidine-3-carboxamide
Cc1cccc(c1)N2CCCN(CCC(N)=O)C2=O	A1BO5	3-[3-(3-methylphenyl)-2-oxo-1,3-diazinan-1-yl]propanamide
CN1N=C(C(=O)NCCc2cocn2)c3ccccc3C1=O	A1BO6	3-methyl-n-[2-(1,3-oxazol-4-yl)ethyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
COc1cccc(NC(=O)N2CCC[C@@H](C2)C(N)=O)n1	A1BO7	(3s)-n~1~-(6-methoxypyridin-2-yl)piperidine-1,3-dicarboxamide
COC[C@@]1(CCCCO1)C(=O)N2CCC[C@@H](C2)C(N)=O	A1BO8	(3s)-1-[(2s)-2-(methoxymethyl)oxane-2-carbonyl]piperidine-3-carboxamide
COc1ccccc1CCN2C[C@H](CCC2=O)C(N)=O	A1BO9	(3s)-1-[2-(2-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
Cc1cnccc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1BOB	(3s)-1-[(3-methylpyridin-4-yl)acetyl]piperidine-3-carboxamide
Cc1nc2CCCCn2c1CC(=O)N3CCC[C@@H](C3)C(N)=O	A1BOC	(3s)-1-{[(4r)-2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetyl}piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)NCC2CC2	A1BOD	(3s)-n~1~-(cyclopropylmethyl)piperidine-1,3-dicarboxamide
COc1ccccc1CN2C[C@@H](CCC2=O)C(N)=O	A1BOE	(3s)-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H](n2cccn2)c3ccccc3	A1BOF	(3s)-1-[(2s)-2-phenyl-2-(1h-pyrazol-1-yl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccncc2Cl	A1BOG	(3s)-1-[(3-chloropyridin-4-yl)acetyl]piperidine-3-carboxamide
COc1ccccc1CC(=O)N2CC[C@H](C2)NC(N)=O	A1BOH	n-{(3s)-1-[(2-methoxyphenyl)acetyl]pyrrolidin-3-yl}urea
COc1ccccc1[C@H](C)CN2C[C@H](CC2=O)C(N)=O	A1BOI	(3s)-1-[(2s)-2-(2-methoxyphenyl)propyl]-5-oxopyrrolidine-3-carboxamide
Cc1[nH]c(CC(=O)N2CCC[C@@H](C2)C(N)=O)c(C)n1	A1BOJ	(3s)-1-[(2,4-dimethyl-1h-imidazol-5-yl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCN(C1)C(=O)Cc2cc(ccc2Cl)C(F)(F)F	A1BOK	(3s)-1-{[2-chloro-5-(trifluoromethyl)phenyl]acetyl}pyrrolidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)[C@@]2(CCCCO2)Cc3ccc(F)cc3	A1BOL	(3s)-1-{(2r)-2-[(4-fluorophenyl)methyl]oxane-2-carbonyl}piperidine-3-carboxamide
COc1ccccc1CC(=O)N2CC[C@@H](C2)C(N)=O	A1BOM	(3s)-1-[(2-methoxyphenyl)acetyl]pyrrolidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cc(ccc2Cl)C(F)(F)F	A1BON	(3s)-1-{[2-chloro-5-(trifluoromethyl)phenyl]acetyl}piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H](Sc2ccccc2)c3ccccc3	A1BOO	(3s)-1-[(2r)-2-phenyl-2-(phenylsulfanyl)acetyl]piperidine-3-carboxamide
COc1ccncc1CC(=O)N2CC[C@@H](C2)C(N)=O	A1BOP	(3s)-1-[(4-methoxypyridin-3-yl)acetyl]pyrrolidine-3-carboxamide
COc1c(CC(=O)N2CCC[C@@H](C2)C(N)=O)cccc1C#N	A1BOQ	(3s)-1-[(3-cyano-2-methoxyphenyl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCC(=O)N(C1)Cc2cccc3OCOc23	A1BOR	(3s)-1-[(2h-1,3-benzodioxol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3sccc23	A1BOS	(3s)-1-[(1-benzothiophen-4-yl)acetyl]piperidine-3-carboxamide
COc1ccncc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1BOT	(3s)-1-[(4-methoxypyridin-3-yl)acetyl]piperidine-3-carboxamide
COc1cccc(Cl)c1NC(=O)N2CCC[C@@H](C2)C(N)=O	A1BOU	(3s)-n~1~-(2-chloro-6-methoxyphenyl)piperidine-1,3-dicarboxamide
COc1cccc(NC(=O)N2CCC[C@@H](C2)C(N)=O)c1Cl	A1BOV	(3s)-n~1~-(2-chloro-3-methoxyphenyl)piperidine-1,3-dicarboxamide
COc1ccccc1CC(=O)N2C[C@H](CC(F)(F)C2)C(N)=O	A1BOW	(3s)-5,5-difluoro-1-[(2-methoxyphenyl)acetyl]piperidine-3-carboxamide
CSc1cccc(CC(=O)N2CCC[C@@H](C2)C(N)=O)c1	A1BOX	(3s)-1-{[3-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide
COc1ncccc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1BOY	(3s)-1-[(2-methoxypyridin-3-yl)acetyl]piperidine-3-carboxamide
Cc1cccc(CC(=O)N2CCC[C@@H](C2)C(N)=O)c1	A1BOZ	(3s)-1-[(3-methylphenyl)acetyl]piperidine-3-carboxamide
COc1ccccc1[C@@H](NC(C)=O)C(=O)N2CCC[C@@H](C2)C(N)=O	A1BP0	(3s)-1-[(2r)-2-acetamido-2-(2-methoxyphenyl)acetyl]piperidine-3-carboxamide
C[C@@H](Cc1cocn1)NC(=O)c2nn(C)c3ccccc23	A1BP1	1-methyl-n-[(2r)-1-(1,3-oxazol-4-yl)propan-2-yl]-1h-indazole-3-carboxamide
COc1ccccc1CC(=O)N2C[C@H](C)[C@H](C2)C(N)=O	A1BP2	(3s,4r)-1-[(2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide
COc1ccccc1[C@H](NC(C)=O)C(=O)N2CCC[C@@H](C2)C(N)=O	A1BP3	(3s)-1-[(2s)-2-acetamido-2-(2-methoxyphenyl)acetyl]piperidine-3-carboxamide
COc1cccnc1CN2CCC[C@@H](C2)C(N)=O	A1BP4	(3s)-1-[(3-methoxypyridin-2-yl)methyl]piperidine-3-carboxamide
C[C@H](C[S](=O)(=O)NCc1oc(C)cn1)c2ccccc2	A1BP5	(2s)-n-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-phenylpropane-1-sulfonamide
COc1ccccc1[C@@H](C)C(=O)N2CCC[C@@H](C2)C(N)=O	A1BP6	(3s)-1-[(2r)-2-(2-methoxyphenyl)propanoyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2CCOc3ccc(Cl)cc23	A1BP7	(3s)-1-[(4r)-6-chloro-3,4-dihydro-2h-1-benzopyran-4-carbonyl]piperidine-3-carboxamide
COc1ccccc1CN2C[C@H](CCC2=O)C(N)=O	A1BP8	(3s)-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3nsnc23	A1BP9	(3s)-1-[(2,1,3-benzothiadiazol-4-yl)acetyl]piperidine-3-carboxamide
Cn1nc(C)c2ccc(cc12)C(=O)NCCc3cocn3	A1BPA	1,3-dimethyl-n-[2-(1,3-oxazol-4-yl)ethyl]-1h-indazole-6-carboxamide
CSc1c(Br)cccc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1BPB	(3s)-1-{[3-bromo-2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide
CCc1cc(ccc1n2nc(C(C)C)c3c(ccnc23)n4cnc(c4)c5cnn(C)c5)C(N)=O	A1BPC	(4p)-3-ethyl-4-[(4p)-4-[(4m)-4-(1-methyl-1h-pyrazol-4-yl)-1h-imidazol-1-yl]-3-(propan-2-yl)-1h-pyrazolo[3,4-b]pyridin-1-yl]benzamide
CC(=O)Nc1ccccc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1BPD	(3s)-1-[(2-acetamidophenyl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H](CCc2ccccc2)c3ccccc3	A1BPE	(3s)-1-[(2r)-2,4-diphenylbutanoyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)C2(CCC2)c3cocc3	A1BPF	(3s)-1-[1-(furan-3-yl)cyclobutane-1-carbonyl]piperidine-3-carboxamide
Cc1ccccc1NC(=O)N2CCC[C@@H](C2)C(N)=O	A1BPG	(3s)-n~1~-(2-methylphenyl)piperidine-1,3-dicarboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccccc2CC#N	A1BPH	(3s)-1-{[2-(cyanomethyl)phenyl]acetyl}piperidine-3-carboxamide
Cn1cc2c(CC(=O)N3CC[C@@H](C3)C(N)=O)cccc2n1	A1BPI	(3s)-1-[(2-methyl-2h-indazol-4-yl)acetyl]pyrrolidine-3-carboxamide
Cc1ccc2c([nH]cc2C(=O)NCCc3cocn3)c1	A1BPJ	6-methyl-n-[2-(1,3-oxazol-4-yl)ethyl]-1h-indole-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3CCCc23	A1BPK	(3s)-1-[(2,3-dihydro-1h-inden-4-yl)acetyl]piperidine-3-carboxamide
COc1ccccc1NC(=O)N2CCC[C@@H](C2)C(N)=O	A1BPL	(3s)-n~1~-(2-methoxyphenyl)piperidine-1,3-dicarboxamide
COc1ccccc1CC(=O)N2C[C@H](CC[C@@H]2C)C(N)=O	A1BPM	(3s,6r)-1-[(2-methoxyphenyl)acetyl]-6-methylpiperidine-3-carboxamide
COc1ccc(CC(=O)N2CCC[C@@H](C2)C(N)=O)c(OC)c1	A1BPN	(3s)-1-[(2,4-dimethoxyphenyl)acetyl]piperidine-3-carboxamide
Cn1ncc2c(NC(=O)N3CCC[C@@H](C3)C(N)=O)cccc12	A1BPP	(3s)-n~1~-(1-methyl-1h-indazol-4-yl)piperidine-1,3-dicarboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3nonc23	A1BPR	(3s)-1-[(2,1,3-benzoxadiazol-4-yl)acetyl]piperidine-3-carboxamide
COc1cccc(NC(=O)N2CCC[C@@H](C2)C(N)=O)c1	A1BPS	(3s)-n~1~-(3-methoxyphenyl)piperidine-1,3-dicarboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccnc(O)c2Br	A1BPT	(3s)-1-[(3-bromo-2-hydroxypyridin-4-yl)acetyl]piperidine-3-carboxamide
COc1ccccc1CC(=O)N2C[C@@H]([C@H](C2)C(F)(F)F)C(N)=O	A1BPU	(3s,4r)-1-[(2-methoxyphenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
COCc1ccccc1NC(=O)N2CCC[C@@H](C2)C(N)=O	A1BPV	(3s)-n~1~-[2-(methoxymethyl)phenyl]piperidine-1,3-dicarboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccnc2C(F)(F)F	A1BPW	(3s)-1-{[2-(trifluoromethyl)pyridin-3-yl]acetyl}piperidine-3-carboxamide
COc1cccc(Cl)c1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1BPX	(3s)-1-[(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxamide
Cn1ncc(c2cc(Cl)cc(Cl)c2)c1CC(=O)N3CCC[C@@H](C3)C(N)=O	A1BPY	(3s)-1-{[4-(3,5-dichlorophenyl)-1-methyl-1h-pyrazol-5-yl]acetyl}piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccccc2C[S](N)(=O)=O	A1BPZ	(3s)-1-{[2-(sulfamoylmethyl)phenyl]acetyl}piperidine-3-carboxamide
Cn1nc(C(=O)NC2CC2)c3cc(F)ccc13	A1BQ0	n-cyclopropyl-5-fluoro-1-methyl-1h-indazole-3-carboxamide
COc1ccc(Cl)c2NC(=O)C(=O)c12	A1BQ1	7-chloro-4-methoxy-1h-indole-2,3-dione
Cn1nc(C(=O)NCCc2cocn2)c3ccccc13	A1BQ2	1-methyl-n-[2-(1,3-oxazol-4-yl)ethyl]-1h-indazole-3-carboxamide
Cn1nc(C(N)=O)c2cc(F)ccc12	A1BQ3	5-fluoro-1-methyl-1h-indazole-3-carboxamide
COc1ccccc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1BQ4	(3s)-1-[(2-methoxyphenyl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)c2[nH]ncc2Br	A1BQ5	(3s)-1-(4-bromo-1h-pyrazole-5-carbonyl)piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)c2ccnc3[nH]ncc23	A1BQ7	(3s)-1-(1h-pyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-3-carboxamide
Cc1cc(C)c(Nc2ccn(n2)C3COC3)c(C)c1	A1BQ8	1-(oxetan-3-yl)-n-(2,4,6-trimethylphenyl)-1h-pyrazol-3-amine
Cn1nc(C(=O)NCC(F)(F)c2ccccn2)c3ccccc13	A1BQ9	n-[2,2-difluoro-2-(pyridin-2-yl)ethyl]-1-methyl-1h-indazole-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2Cc3cccc(Cl)c23	A1BQA	(3s)-1-[(7r)-5-chlorobicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H]2CCc3cccc(O)c23	A1BQB	(3s)-1-[(1r)-7-hydroxy-2,3-dihydro-1h-indene-1-carbonyl]piperidine-3-carboxamide
COc1ccccc1[S](=O)(=O)N2CCC[C@@H](C2)C(N)=O	A1BQC	(3s)-1-(2-methoxybenzene-1-sulfonyl)piperidine-3-carboxamide
COCC(=O)Nc1c(Cl)cc(C)cc1Oc2cccc(c2)C(N)=O	A1BQD	3-[3-chloro-2-(2-methoxyacetamido)-5-methylphenoxy]benzamide
CSc1ccc(Br)cc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1BQE	(3s)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide
COc1cc(Cl)ccc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1BQF	(3s)-1-[(4-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccnc2N	A1BQG	(3s)-1-[(2-aminopyridin-3-yl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccnc(Cl)c2Br	A1BQH	(3s)-1-[(3-bromo-2-chloropyridin-4-yl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3OCCOc23	A1BQI	(3s)-1-[(2,3-dihydro-1,4-benzodioxin-5-yl)acetyl]piperidine-3-carboxamide
COc1ccccc1CCN2C[C@H](CC2=O)C(N)=O	A1BQJ	(3s)-1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3occc23	A1BQK	(3s)-1-[(1-benzofuran-4-yl)acetyl]piperidine-3-carboxamide
Cn1nc(CN2C[C@H](CCC2=O)C(N)=O)c3ccccc13	A1BQL	(3s)-1-[(1-methyl-1h-indazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
CC(C)Oc1ccccc1NC(=O)N2CCC[C@@H](C2)C(N)=O	A1BQM	(3s)-n~1~-{2-[(propan-2-yl)oxy]phenyl}piperidine-1,3-dicarboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Nc2cccc(c2)C#N	A1BQN	(3s)-n~1~-(3-cyanophenyl)piperidine-1,3-dicarboxamide
C[S](=O)(=O)c1ccc(Br)cc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1BQO	(3s)-1-{[5-bromo-2-(methanesulfonyl)phenyl]acetyl}piperidine-3-carboxamide
COc1ccccc1[C@@H](O)CN2C[C@H](CC2=O)C(N)=O	A1BQP	(3s)-1-[(2r)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
COc1ccccc1CC(=O)N2CC[C@H](C2)CC(N)=O	A1BQQ	2-{(3r)-1-[(2-methoxyphenyl)acetyl]pyrrolidin-3-yl}acetamide
Cn1ccc(Nc2c(C)cc(C)cc2C)n1	A1BQR	1-methyl-n-(2,4,6-trimethylphenyl)-1h-pyrazol-3-amine
C[C@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2cncc(F)c2	A1BQS	(3s)-1-[(2r)-2-(5-fluoropyridin-3-yl)propanoyl]piperidine-3-carboxamide
COc1ncccc1NC(=O)N2CCC[C@@H](C2)C(N)=O	A1BQT	(3s)-n~1~-(2-methoxypyridin-3-yl)piperidine-1,3-dicarboxamide
Cn1nc(C(=O)NCCc2cocn2)c3cccnc13	A1BQU	1-methyl-n-[2-(1,3-oxazol-4-yl)ethyl]-1h-pyrazolo[3,4-b]pyridine-3-carboxamide
NC(=O)[C@H]1CCC(=O)N(C1)Cc2cccc3cc[nH]c23	A1BQV	(3s)-1-[(1h-indol-7-yl)methyl]-6-oxopiperidine-3-carboxamide
C[C@@H](N(Cc1ccc(cn1)C(F)(F)F)C(=O)c2ccc3nc(N)c(C)cc3c2)c4ncccn4	A1BQW	2-amino-3-methyl-n-[(1r)-1-(pyrimidin-2-yl)ethyl]-n-{[5-(trifluoromethyl)pyridin-2-yl]methyl}quinoline-6-carboxamide
Cn1nc(C(=O)NC[C@@H]2Cc3ccccc3CN2)c4ccccc14	A1BQY	1-methyl-n-{[(3s)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1h-indazole-3-carboxamide
CCC(=O)c1ccc2OCC(=O)Nc2c1	A1BQZ	6-propanoyl-2h-1,4-benzoxazin-3(4h)-one
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc(Cl)c2Cl	A1BR0	(3s)-1-[(2,3-dichlorophenyl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Nc2cccc(CC#N)c2	A1BR1	(3s)-n~1~-[3-(cyanomethyl)phenyl]piperidine-1,3-dicarboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)C(c2ccccc2)c3ccccc3	A1BR2	(3s)-1-(diphenylacetyl)piperidine-3-carboxamide
COc1ccccc1CC(=O)N(C)CCC(N)=O	A1BR3	n~3~-[(2-methoxyphenyl)acetyl]-n~3~-methyl-beta-alaninamide
NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H](CN2CCCC2)c3ccccc3	A1BR4	(3s)-1-[(2s)-2-phenyl-3-(pyrrolidin-1-yl)propanoyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)[C@H](OCC2CCCC2)c3ccccc3	A1BR5	(3s)-1-[(2r)-2-(cyclopentylmethoxy)-2-phenylacetyl]piperidine-3-carboxamide
COc1ccc(Cl)cc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1BR6	(3s)-1-[(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxamide
COc1ncccc1CC(=O)N2CCC[C@H](C2)C(N)=O	A1BR7	(3s)-1-[(2-methoxypyridin-3-yl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)CN2C=C(Br)C=C(Cl)C2=O	A1BR8	(3s)-1-[(5-bromo-3-chloro-2-oxopyridin-1(2h)-yl)acetyl]piperidine-3-carboxamide
Cc1nc(cnc1OC[S](=O)(=O)c2cccc(Cl)c2)C(=O)NCc3cccnc3	A1BRA	5-[(3-chlorobenzene-1-sulfonyl)methoxy]-6-methyl-n-[(pyridin-3-yl)methyl]pyrazine-2-carboxamide
FC(F)(COc1cnc(cn1)C(=O)NC2(CC2)c3cnccn3)c4cccc(Cl)c4	A1BRB	5-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-n-[1-(pyrazin-2-yl)cyclopropyl]pyrazine-2-carboxamide
CN1C[C@@H]2C[C@@]2(C1)C#Cc3cc4ncnc(Nc5cccc(Cl)c5F)c4cc3NC(=O)CCCN6CCOCC6	A1BRC	n-[4-(3-chloro-2-fluoroanilino)-7-{[(1s,5r)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl}quinazolin-6-yl]-4-(morpholin-4-yl)butanamide
COc1ccc2CC[C@H](C(=O)N3CCC[C@@H](C3)C(N)=O)c2n1	A1BRD	(3s)-1-[(7r)-2-methoxy-6,7-dihydro-5h-cyclopenta[b]pyridine-7-carbonyl]piperidine-3-carboxamide
Cc1cccc(NC(=O)N2CCC[C@@H](C2)C(N)=O)c1	A1BRE	(3s)-n~1~-(3-methylphenyl)piperidine-1,3-dicarboxamide
NC(=O)[C@H]1CCC(=O)N(C1)C[C@H]2CCOc3ccccc23	A1BRF	(3s)-1-{[(4s)-3,4-dihydro-2h-1-benzopyran-4-yl]methyl}-6-oxopiperidine-3-carboxamide
Cn1nc(C(=O)NCc2c[nH]cn2)c3ccccc13	A1BRH	n-[(1h-imidazol-4-yl)methyl]-1-methyl-1h-indazole-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Nc2ccccc2OCC(F)(F)F	A1BRI	(3s)-n~1~-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-1,3-dicarboxamide
Cn1nc(C(=O)NCCc2ncoc2C)c3ccccc13	A1BRJ	1-methyl-n-[2-(5-methyl-1,3-oxazol-4-yl)ethyl]-1h-indazole-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cnccc2C(F)(F)F	A1BRK	(3s)-1-{[4-(trifluoromethyl)pyridin-3-yl]acetyl}piperidine-3-carboxamide
Cc1nc2ccccc2n1CC(=O)N3CCC[C@@H](C3)C(N)=O	A1BRL	(3s)-1-[(2-methyl-1h-1,3-benzimidazol-1-yl)acetyl]piperidine-3-carboxamide
COc1cccnc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1BRM	(3s)-1-[(3-methoxypyridin-2-yl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cc(ccc2C(F)(F)F)C(F)(F)F	A1BRN	(3s)-1-{[2,5-bis(trifluoromethyl)phenyl]acetyl}piperidine-3-carboxamide
COc1ccccc1[C@H](N)C(=O)N2CCC[C@@H](C2)C(N)=O	A1BRO	(3s)-1-[(2r)-2-amino-2-(2-methoxyphenyl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cc(F)ccc2Cl	A1BRP	(3s)-1-[(2-chloro-5-fluorophenyl)acetyl]piperidine-3-carboxamide
COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@@H](C2)C(N)=O	A1BRQ	tert-butyl [(1r)-2-[(3s)-3-carbamoylpiperidin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]carbamate
COCc1ccccc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1BRR	(3s)-1-{[2-(methoxymethyl)phenyl]acetyl}piperidine-3-carboxamide
Cn1nc(C(=O)NCCc2ccc(cc2)[S](C)(=O)=O)c3ccccc13	A1BRS	n-{2-[4-(methanesulfonyl)phenyl]ethyl}-1-methyl-1h-indazole-3-carboxamide
COc1cccc2[C@@H](CCc12)N3C[C@H](CCC3=O)C(N)=O	A1BRT	(3s)-1-[(1s)-4-methoxy-2,3-dihydro-1h-inden-1-yl]-6-oxopiperidine-3-carboxamide
Cn1nc(C(=O)NCCc2cscn2)c3ccccc13	A1BRU	1-methyl-n-[2-(1,3-thiazol-4-yl)ethyl]-1h-indazole-3-carboxamide
NC(=O)[C@@H]1CN(Cc2cccc3CCOc23)C(=O)C1	A1BRV	(3s)-1-[(2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3cn[nH]c23	A1BRW	(3s)-1-[(1h-indazol-7-yl)acetyl]piperidine-3-carboxamide
NC(=O)C[C@@H]1CCCN(C1)c2ncnc3ccccc23	A1BRX	2-[(3s)-1-(quinazolin-4-yl)piperidin-3-yl]acetamide
COc1ccc(F)cc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1BRY	(3s)-1-[(5-fluoro-2-methoxyphenyl)acetyl]piperidine-3-carboxamide
Cc1ncccc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1BRZ	(3s)-1-[(2-methylpyridin-3-yl)acetyl]piperidine-3-carboxamide
CSc1ccccc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1BS0	(3s)-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccccc2OC(F)F	A1BS1	(3s)-1-{[2-(difluoromethoxy)phenyl]acetyl}piperidine-3-carboxamide
COc1ccccc1CC(=O)N2C[C@H](CC23CC3)C(N)=O	A1BS2	(6s)-4-[(2-methoxyphenyl)acetyl]-4-azaspiro[2.4]heptane-6-carboxamide
CC(C)(C)c1ccccc1NC(=O)N2CCC[C@@H](C2)C(N)=O	A1BS3	(3s)-n~1~-(2-tert-butylphenyl)piperidine-1,3-dicarboxamide
COc1c(NC(=O)N2CCC[C@@H](C2)C(N)=O)cccc1C(F)(F)F	A1BS4	(3s)-n~1~-[2-methoxy-3-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
CC[S](=O)(=O)c1ccc(OC)c(NC(=O)N2CCC[C@@H](C2)C(N)=O)c1	A1BS5	(3s)-n~1~-[5-(ethanesulfonyl)-2-methoxyphenyl]piperidine-1,3-dicarboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Nc2cc3OCOc3cc2Cl	A1BS6	(3s)-n~1~-(6-chloro-2h-1,3-benzodioxol-5-yl)piperidine-1,3-dicarboxamide
COc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(N)=O)C(F)(F)F	A1BS7	(3s)-n~1~-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
COc1ccncc1CC(=O)N2CCC[C@H](CCO)C2	A1BS8	1-[(3r)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methoxypyridin-3-yl)ethan-1-one
COc1cccc(Cl)c1CC(=O)N2C[C@@H]([C@H]3CCC[C@@H]23)C(N)=O	A1BS9	(3s,3ar,6ar)-1-[(2-chloro-6-methoxyphenyl)acetyl]octahydrocyclopenta[b]pyrrole-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)C(F)(F)c2cccc(F)c2Br	A1BSA	(3s)-1-[(2-bromo-3-fluorophenyl)di(fluoro)acetyl]piperidine-3-carboxamide
COc1ccccc1CC(=O)N2CCO[C@H](C2)C(N)=O	A1BSB	(2s)-4-[(2-methoxyphenyl)acetyl]morpholine-2-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccccc2CO	A1BSC	(3s)-1-{[2-(hydroxymethyl)phenyl]acetyl}piperidine-3-carboxamide
COC[C@H](C)NC(=O)c1nn(C)c2ccccc12	A1BSD	n-[(2r)-1-methoxypropan-2-yl]-1-methyl-1h-indazole-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3OCOc23	A1BSE	(3s)-1-[(2h-1,3-benzodioxol-4-yl)acetyl]piperidine-3-carboxamide
CCc1ccccc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1BSF	(3s)-1-[(2-ethylphenyl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCC(=O)N(C1)Cc2cccc3CCOc23	A1BSG	(3s)-1-[(2,3-dihydro-1-benzofuran-7-yl)methyl]-6-oxopiperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2CCc3cccc(Br)c23	A1BSH	(3s)-1-[(1r)-7-bromo-2,3-dihydro-1h-indene-1-carbonyl]piperidine-3-carboxamide
COc1ccc(cc1CC(=O)N2CCC[C@@H](C2)C(N)=O)C(F)(F)F	A1BSI	(3s)-1-{[2-methoxy-5-(trifluoromethyl)phenyl]acetyl}piperidine-3-carboxamide
COc1ccccc1CC(=O)N2CCC[C@@H](CC2)C(N)=O	A1BSJ	(4s)-1-[(2-methoxyphenyl)acetyl]azepane-4-carboxamide
COc1cccc(Cl)c1CC(=O)N2C[C@@H](C[C@@H](C2)C(=O)NC3CC3)C(N)=O	A1BSK	(3r,5s)-1-[(2-chloro-6-methoxyphenyl)acetyl]-n~3~-cyclopropylpiperidine-3,5-dicarboxamide
COc1cccc(Cl)c1NC(=O)N2CC[C@@H](C2)C(N)=O	A1BSL	(3s)-n~1~-(2-chloro-6-methoxyphenyl)pyrrolidine-1,3-dicarboxamide
Cc1cc(CC(=O)N2CCC[C@@H](C2)C(N)=O)ccn1	A1BSN	(3s)-1-[(2-methylpyridin-4-yl)acetyl]piperidine-3-carboxamide
Cn1nc(C(=O)NCCn2cncn2)c3ccccc13	A1BSP	1-methyl-n-[2-(1h-1,2,4-triazol-1-yl)ethyl]-1h-indazole-3-carboxamide
Cn1nc(C(=O)N[C@H]2CCOC2)c3ccccc13	A1BSQ	1-methyl-n-[(3r)-oxolan-3-yl]-1h-indazole-3-carboxamide
Cn1nc(C(=O)N[C@H]2C[C@H]2CO)c3ccccc13	A1BSR	n-[(1r,2s)-2-(hydroxymethyl)cyclopropyl]-1-methyl-1h-indazole-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H]2CCNc3[nH]ncc23	A1BSS	(3s)-1-[(4s)-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-b]pyridine-4-carbonyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccnc(N)c2	A1BST	(3s)-1-[(2-aminopyridin-4-yl)acetyl]piperidine-3-carboxamide
COc1cccc(SC)c1NC(=O)N2CCC[C@@H](C2)C(N)=O	A1BSU	(3s)-n~1~-[2-methoxy-6-(methylsulfanyl)phenyl]piperidine-1,3-dicarboxamide
COc1ccccc1CC(=O)N2C[C@@]3(CC[C@H]2C3)C(N)=O	A1BSW	(1r,4s)-2-[(2-methoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptane-4-carboxamide
NC(=O)[C@H]1CCC(=O)N(C1)Cc2cc(Cl)c3c[nH]nc3c2	A1BSX	(3s)-1-[(4-chloro-2h-indazol-6-yl)methyl]-6-oxopiperidine-3-carboxamide
COc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(N)=O)C#N	A1BSY	(3s)-n~1~-(5-cyano-2-methoxyphenyl)piperidine-1,3-dicarboxamide
COc1ncc(Br)cc1CC(=O)N2CCC[C@@H](C2)C(N)=O	A1BSZ	(3s)-1-[(5-bromo-2-methoxypyridin-3-yl)acetyl]piperidine-3-carboxamide
N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3ccon3)c2)cc1)c4ccon4	A1BT0	n-[3-({[2-(4-{[(e)-imino(1,2-oxazol-3-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,2-oxazole-3-carboximidamide
N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3cocc3)c2)cc1)c4cocc4	A1BT1	n-[3-({[2-(4-{[(e)-(furan-3-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-3-carboximidamide
NCc1cc(ccc1CCNCc2cccc(NC(=N)c3occc3)c2)c4ccccc4	A1BT2	n-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]phenyl}furan-2-carboximidamide
N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3cocc3)c2)cc1)c4cocc4	A1BT3	n-[3-({[2-(4-{[(e)-(furan-3-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-3-carboximidamide
FC(F)OC1=CNC(=O)C=C1	A1BT4	5-(difluoromethoxy)pyridin-2(1h)-one
N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3scnc3)c2)cc1)c4scnc4	A1BT5	n-[3-({[2-(4-{[(z)-imino(1,3-thiazol-5-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-5-carboximidamide
N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3occc3)c2)c1)c4occc4	A1BT6	n-[3-({[2-(3-{[(z)-(furan-2-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-2-carboximidamide
C[C@]1(F)CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N	A1BT7	2'-deoxy-5-fluoro-5-methyl-5,6-dihydrocytidine 5'-(dihydrogen phosphate)
NCc1cc(ccc1CCNCc2cccc(NC(=N)c3sccc3)c2)c4ccccc4	A1BT9	n-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]phenyl}thiophene-2-carboximidamide
Cc1cccc(c1)N(CC(=O)N2CCCCC2)C(=O)N3CCC[C@@H](C3)C(N)=O	A1BTB	(3s)-n~1~-(3-methylphenyl)-n~1~-[2-oxo-2-(piperidin-1-yl)ethyl]piperidine-1,3-dicarboxamide
COc1ccccc1CC(=O)N2CCN[C@@H](C2)C(N)=O	A1BTC	(2s)-4-[(2-methoxyphenyl)acetyl]piperazine-2-carboxamide
COc1ccccc1CN2C[C@H](CC2=O)C(N)=O	A1BTD	(3s)-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
Cc1ccccc1NC(=O)c2ccc(C)c(c2)C(N)=O	A1BTF	4-methyl-n~1~-(2-methylphenyl)benzene-1,3-dicarboxamide
CO[C@@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2ccccc2OC	A1BTG	(3s)-1-[(2s)-2-methoxy-2-(2-methoxyphenyl)acetyl]piperidine-3-carboxamide
NC(=O)[C@H]1CCCN(C1)C(=O)Nc2ccccc2F	A1BTH	(3s)-n~1~-(2-fluorophenyl)piperidine-1,3-dicarboxamide
COc1ccccc1CC(=O)N2CCCC[C@@H](C2)C(N)=O	A1BTI	(3s)-1-[(2-methoxyphenyl)acetyl]azepane-3-carboxamide
Cn1cnc(CCNC(=O)c2nn(C)c3ccccc23)c1	A1BTJ	1-methyl-n-[2-(1-methyl-1h-imidazol-4-yl)ethyl]-1h-indazole-3-carboxamide
Cn1ncc2c(Nc3ccn(n3)[C@H]4CCNC4=O)c(C)ccc12	A1BTK	(3r)-3-{3-[(1,5-dimethyl-1h-indazol-4-yl)amino]-1h-pyrazol-1-yl}pyrrolidin-2-one
Clc1csc(CN2CCC(=O)N(CC3=CC=CNC3=O)C2=O)c1	A1BTM	1-[(4-chlorothiophen-2-yl)methyl]-3-[(2-oxo-1,2-dihydropyridin-3-yl)methyl]-1,3-diazinane-2,4-dione
Clc1cccc(c1)C2=C(n3nnc4ccccc34)C(=O)N(C(=O)N2)c5cncc6ccccc56	A1BTN	(3m,5p,6m)-5-(1h-1,2,3-benzotriazol-1-yl)-6-(3-chlorophenyl)-3-(isoquinolin-4-yl)pyrimidine-2,4(1h,3h)-dione
Clc1cccc(c1)C2=C(n3nnc4ccccc34)C(=O)N(C(=O)N2CC#C)c5cncc6ccccc56	A1BTO	(3m,5p,6m)-5-(1h-1,2,3-benzotriazol-1-yl)-6-(3-chlorophenyl)-3-(isoquinolin-4-yl)-1-(prop-2-yn-1-yl)pyrimidine-2,4(1h,3h)-dione
CC1=C(n2nnc3ccccc23)C(=O)N(C(=O)N1CC=C)c4cncc5ccccc45	A1BTP	(3m,5p)-5-(1h-1,2,3-benzotriazol-1-yl)-3-(isoquinolin-4-yl)-6-methyl-1-(prop-2-en-1-yl)pyrimidine-2,4(1h,3h)-dione
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5ccc(cc5)c6ccc(cn6)N7CC[C@@H](CC7=O)c8ccc(F)cc8)[C@@H](O)[C@H]3O	A1BTR	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-[4-[5-[(4~{s})-4-(4-fluorophenyl)-2-oxidanylidene-piperidin-1-yl]pyridin-2-yl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)[n+]2ccc(cc2)c3cc([nH]n3)N4CC[C@@H](OC4=O)c5ccc(Cl)c(F)c5	A1BTS	[(2~{r},3~{s},4~{r},5~{r})-5-[4-[5-[(6~{r})-6-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanylidene-1,3-oxazinan-3-yl]-1~{h}-pyrazol-3-yl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
O=C1NC(=S)C=CN1CCOc2ccccc2Oc3cccc4cc(ccc34)C#N	A1BTU	5-{2-[2-(2-oxo-4-sulfanylidene-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile
N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3sccn3)c2)cc1)c4sccn4	A1BTV	n-[3-({[2-(4-{[(z)-imino(1,3-thiazol-2-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-2-carboximidamide
NCc1cc(ccc1CCNCc2cccc(NC(=N)c3scnc3)c2)c4ccccc4	A1BTW	n-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]phenyl}-1,3-thiazole-5-carboximidamide
N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3scnc3)c2)c1)c4scnc4	A1BTX	n-[3-({[2-(3-{[(z)-imino(1,3-thiazol-5-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-5-carboximidamide
N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3occc3)c2)cc1)c4occc4	A1BTY	n-[3-({[2-(4-{[(e)-(furan-2-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-2-carboximidamide
NC1(CO)CO[P](O)(=O)OC1	A1BTZ	(2r,5r)-5-amino-2-hydroxy-5-(hydroxymethyl)-1,3,2lambda~5~-dioxaphosphinan-2-one
Fc1ccc(cc1)C(=O)c2ccccc2C(=O)NCc3cocn3	A1BU0	2-(4-fluorobenzoyl)-n-[(1,3-oxazol-4-yl)methyl]benzamide
OC[C@@H]1CO[C@H](COC(=O)c2ccccc2C(=O)c3ccc(F)cc3)C1	A1BU1	1,4-anhydro-2,3-dideoxy-5-o-[2-(4-fluorobenzoyl)benzoyl]-2-(hydroxymethyl)-d-threo-pentitol
CCNCCCNC(=O)c1ccccc1C(=O)c2ccc(F)cc2	A1BU2	n-[3-(ethylamino)propyl]-2-(4-fluorobenzoyl)benzamide
Cc1cc(N)nc2cc(c(F)cc12)c3ccc(OCC4CC4)c(CN)c3	A1BU3	(7p)-7-[3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl]-6-fluoro-4-methylquinolin-2-amine
CC(C)(C)C(=O)N1C[C@@H]2C[C@H]1c3ccccc3O2	A1BU4	1-[(2s,5s)-2,3-dihydro-2,5-methano-1,4-benzoxazepin-4(5h)-yl]-2,2-dimethylpropan-1-one
CC(C)(C(F)F)C(=O)N1C[C@@H]2C[C@H]1c3cncc(C#N)c3O2	A1BU5	(2s,5s)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,3,4,5-tetrahydro-2,5-methanopyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CC(C)(C(F)F)C(=O)N1C[C@@H]2C[C@H]1c3ccccc3O2	A1BU6	1-[(2s,5s)-2,3-dihydro-2,5-methano-1,4-benzoxazepin-4(5h)-yl]-3,3-difluoro-2,2-dimethylpropan-1-one
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5ccc(cc5)C67CC(C6)(C7)N8CC[C@@H](CC8=O)c9ccc(Cl)c(F)c9)[C@@H](O)[C@H]3O	A1BU7	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-[4-[3-[(4~{s})-4-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanylidene-piperidin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
CN1CCN(CC1)c2cc(cnn2)c3ccncc3	A1BU8	3-(4-methylpiperazin-1-yl)-5-(pyridin-4-yl)pyridazine
COc1ccc2nccc(CC[C@@H]3OC[C@H](CO3)NC(=O)c4ccc5SCC(=O)Nc5c4)c2c1	A1BU9	n-{(2r,5r)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl}-3-oxo-3,4-dihydro-2h-1,4-benzothiazine-6-carboxamide
Cc1onc(C)c1C(=O)NCCC2=CCCCC2	A1BUA	n-[2-(cyclohex-1-en-1-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
Cc1ccc(C(O)=O)c(O)c1	A1BUB	2-hydroxy-4-methylbenzoic acid
CNC(=O)COC1=Cc2cc(Nc3nc(ncc3Cl)N4CCC(CC4)C(=O)NCCCCC(=O)N5CCC(CC5)n6nc(N7CCCc8cc(c9cnn(C)c9)c(cc78)C(F)F)c%10CN(CCc6%10)C(=O)NC)cc(OC)c2N(C)C1=O	A1BUC	1-{1-[5-({1-[5-chloro-4-({8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1,2-dihydroquinolin-6-yl}amino)pyrimidin-2-yl]piperidine-4-carbonyl}amino)pentanoyl]piperidin-4-yl}-3-[(6m)-7-(difluoromethyl)-6-(1-methyl-1h-pyrazol-4-yl)-3,4-dihydroquinolin-1(2h)-yl]-n-methyl-1,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridine-5-carboxamide
Cc1cc(N)nc2cc(c(F)cc12)c3cccc(CN)c3	A1BUD	(7p)-7-[3-(aminomethyl)phenyl]-6-fluoro-4-methylquinolin-2-amine
Cc1cc(N)nc2cc(c(F)cc12)c3ccc(CN)cc3O	A1BUF	(2m)-2-(2-amino-6-fluoro-4-methylquinolin-7-yl)-5-(aminomethyl)phenol
CC(c1ccccc1)(c2ccc(O)cc2)c3ccc(O)cc3	A1BUG	4,4'-(1-phenylethane-1,1-diyl)diphenol
Cc1cc(N)nc2cc(c(F)cc12)c3ccc(CCN)cc3O	A1BUH	(2m)-5-(2-aminoethyl)-2-(2-amino-6-fluoro-4-methylquinolin-7-yl)phenol
CN1C(=O)N(C)c2c3[C@@H](Oc4ccc(cc4n3c(c5ccccc5)c2C1=O)C(O)=O)c6oc(Br)cc6	A1BUJ	(6r,12r)-6-(5-bromofuran-2-yl)-7,9-dimethyl-8,10-dioxo-11-phenyl-7,8,9,10-tetrahydro-6h-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]benzoxazine-2-carboxylic acid
CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2ccccc2)NC(=O)Cn3nc(c4[C@H]5C[C@H]5C(F)(F)c34)C(F)(F)F)c6ccc(Cl)c7c(N[S](C)(=O)=O)nn(CC(F)(F)F)c67)[S](C)(=O)=O	A1BUL	n-[(1s)-1-{(3m)-3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)-1h-indazol-7-yl]-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl}-2-phenylethyl]-2-[(3bs,4ar)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1h-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide
COc1cc(ccc1N)C(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	A1BUN	2-({n-[(2r)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl 4-amino-3-methoxybenzoate
CN[C@@H](C)C(=O)Nc1ccc(c(n1)C#Cc2scnc2)c3c(C)[nH]nc3C	A1BUO	n-{(5m)-5-(3,5-dimethyl-1h-pyrazol-4-yl)-6-[(1,3-thiazol-5-yl)ethynyl]pyridin-2-yl}-n~2~-methyl-l-alaninamide
CCOc1cc(ccc1N)C(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	A1BUP	2-({n-[(2r)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl 4-amino-3-ethoxybenzoate
OC(=O)c1c[nH]c2cc(Cl)ccc12	A1BUQ	6-chloro-1h-indole-3-carboxylic acid
C[S](=O)(=O)c1nc2ccccc2n1CCO	A1BUR	2-[2-(methanesulfonyl)-1h-1,3-benzimidazol-1-yl]ethan-1-ol
C[C@H]1OCC[C@H]1COC(=O)c2ccccc2C(=O)c3ccc(F)cc3	A1BUS	[(2r,3s)-2-methyloxolan-3-yl]methyl 2-(4-fluorobenzoyl)benzoate
COC(=O)[C@H]1CCCCN1C(=O)c2ccc(CO)cc2	A1BUT	methyl (2r)-1-[4-(hydroxymethyl)benzoyl]piperidine-2-carboxylate
COC(=O)c1ccccc1C(=O)c2ccc(F)cc2	A1BUU	methyl 2-(4-fluorobenzoyl)benzoate
Fc1ccc(cc1)C(=O)c2ccccc2C(=O)OC[C@H]3CCCOC3	A1BUV	[(3s)-oxan-3-yl]methyl 2-(4-fluorobenzoyl)benzoate
Fc1ccc(cc1)C(=O)c2ccccc2C(=O)OC[C@H]3CCOC3	A1BUW	[(3s)-oxolan-3-yl]methyl 2-(4-fluorobenzoyl)benzoate
O=C(O[C@@H]1CCOC1)[C@H]2CCCCN2C(=O)c3ccccc3	A1BUX	(3r)-oxolan-3-yl (2r)-1-benzoylpiperidine-2-carboxylate
Fc1ccc(cc1)C(=O)c2ccccc2C(=O)N[C@H]3CCOC3	A1BUY	2-(4-fluorobenzoyl)-n-[(3s)-oxolan-3-yl]benzamide
Fc1ccc(cc1)C(=O)c2ccccc2C(=O)N3CCCC3	A1BUZ	[2-(4-fluorobenzoyl)phenyl](pyrrolidin-1-yl)methanone
CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c3ccc4sc(nc4c3)C5CCN(C)CC5)cnc1N	A1BV0	n-(6-amino-5-ethylpyridin-3-yl)-2-{(2r,5s)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl}-2-oxoacetamide
CCNc1ncc2C=C(C(=O)N(CCOCCN)c2n1)c3ccc(N4CCCC4=O)c(F)c3Cl	A1BV1	(6m)-8-[2-(2-aminoethoxy)ethyl]-6-[2-chloro-3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8h)-one
C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc4sc(nc4c3)C5CCN(C)CC5	A1BV2	n-(6-amino-5-methylpyridin-3-yl)-2-{(2r,5s)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl}-2-oxoacetamide
CC(C)C(=O)N1C[C@@H](N(C[C@H]1C)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc(F)cc3	A1BV3	n-(6-amino-5-methylpyridin-3-yl)-2-[(2s,5r)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide
C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)c4ccc5scnc5c4	A1BV4	n-(4-amino-1h-pyrazolo[4,3-c]pyridin-7-yl)-2-[(2r,5s)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c(c2)C3CC3)c4ccc5scnc5c4	A1BV5	n-(6-amino-5-cyclopropylpyridin-3-yl)-2-[(2r,5s)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
CCC(=O)N1CCN2[C@@H](CCOc3c(Cl)c(c(F)cc3C2=O)c4ccc(F)c5sc(N)c(C#N)c45)C1	A1BV7	olomorasib bound form
CN(C)CCOCCN1C(=O)C(=Cc2cnccc12)c3ccc(cc3Cl)c4cccc(C)n4	A1BV8	(3m)-3-[(4p)-2-chloro-4-(6-methylpyridin-2-yl)phenyl]-1-{2-[2-(dimethylamino)ethoxy]ethyl}-1,6-naphthyridin-2(1h)-one
Oc1ccc2[C@H](N(C(=O)c3ccccc3)C4(CC4)Cc2c1)c5ccc(OC[C@@H]6CN(CCCF)C=C6)cc5	A1BV9	[(1'r)-1'-(4-{[(3s)-1-(3-fluoropropyl)-2,3-dihydro-1h-pyrrol-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'h-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
C[C@@H](N)[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	A1BVA	5'-o-{[(2s,3r)-2,3-diaminobutanoyl]sulfamoyl}adenosine
CN[C@@H](C)C(=O)Nc1cccc(n1)C#Cc2scnc2	A1BVB	n~2~-methyl-n-{6-[(1,3-thiazol-5-yl)ethynyl]pyridin-2-yl}-l-alaninamide
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc2cc(OC)ccc2F)C(C)(C)C	A1BVC	n-methyl-l-alanyl-3-methyl-l-valyl-n-(2-fluoro-5-methoxyphenyl)-l-prolinamide
OCCCOC(=O)c1ccccc1C(=O)c2ccc(F)cc2	A1BVD	3-hydroxypropyl 2-(4-fluorobenzoyl)benzoate
N[S](=O)(=O)CCNC(=O)c1ccccc1C(=O)c2ccc(F)cc2	A1BVE	2-(4-fluorobenzoyl)-n-(2-sulfamoylethyl)benzamide
NNC(=O)c1ccc2[nH]nc(CCl)c2c1	A1BVF	3-(chloromethyl)-1h-indazole-5-carbohydrazide
N[S](=O)(=O)CCCOC(=O)c1ccccc1C(=O)c2ccc(F)cc2	A1BVG	3-sulfamoylpropyl 2-(4-fluorobenzoyl)benzoate
COC(=O)[C@H]1CCCCN1C(=O)c2ccc(cc2)[C@H](C)O	A1BVH	methyl (2r)-1-{4-[(1s)-1-hydroxyethyl]benzoyl}piperidine-2-carboxylate
Oc1ccc(cc1)C(c2ccccc2)(c3ccccc3)c4ccc(O)cc4	A1BVI	4,4'-(diphenylmethylene)diphenol
C[C@H]1CC(C)(C)CC(C1)(c2ccc(O)cc2)c3ccc(O)cc3	A1BVK	(2~5~s)-2~3~,2~3~,2~5~-trimethyl-2~3~,2~4~,2~5~,2~6~-tetrahydro-2~2~h-[1~1~,2~1~:2~1~,3~1~-terphenyl]-1~4~,3~4~-diol
C1CN(CCN1c2cc(cnn2)c3ccncc3)c4ncccn4	A1BVL	5-(pyridin-4-yl)-3-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine
C1CN(CCN1c2ccncc2)c3cc(cnn3)c4ccncc4	A1BVM	5-(pyridin-4-yl)-3-[4-(pyridin-4-yl)piperazin-1-yl]pyridazine
NC(=O)[C@H]1CC[C@@H](CC1)CN2C(=O)CCC2=O	A1BVO	(1r,4r)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
COc1ccc2nccc(CC[C@@H]3OC[C@H](CO3)NC(=O)c4ccc5OCC(=O)Nc5c4)c2c1	A1BVQ	n-{(2r,5r)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl}-3-oxo-3,4-dihydro-2h-1,4-benzoxazine-6-carboxamide
CN1C(=O)C2(CCN(CC2)c3cnc(C#N)c(Cl)c3)c4cc(Br)ccc14	A1BVR	5-(5-bromo-1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidin]-1'-yl)-3-chloropyridine-2-carbonitrile
Clc1cccc(c1)C2=C(n3nnc4ccccc34)C(=O)N(C(=O)N2CC=C)c5cncc6ccccc56	A1BVT	(3m,5p,6m)-5-(1h-1,2,3-benzotriazol-1-yl)-6-(3-chlorophenyl)-3-(isoquinolin-4-yl)-1-(prop-2-en-1-yl)pyrimidine-2,4(1h,3h)-dione
Cn1c(C)c(c(C)c1C(=O)C(=O)N[C@@H]2CC[C@H](O)CC2)C(=O)Nc3cccc(c3)C(F)F	A1BVU	n-[3-(difluoromethyl)phenyl]-5-[{[(1s,4s)-4-hydroxycyclohexyl]amino}(oxo)acetyl]-1,2,4-trimethyl-1h-pyrrole-3-carboxamide
CNC(=O)[C@@H](C)C[C@H](NC(=O)[C@H](CC1CC1)NC(=O)c2[nH]c3cccc(OC)c3c2)[C@@H](O)[S](O)(=O)=O	A1BVV	(1s,2s,4s)-2-{[3-cyclopropyl-n-(4-methoxy-1h-indole-2-carbonyl)-l-alanyl]amino}-1-hydroxy-4-methyl-5-(methylamino)-5-oxopentane-1-sulfonic acid
CN(C)C(=O)N(C)[C@H]1CC[S](=O)(=O)C1	A1BVW	n-[(3s)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-n,n',n'-trimethylurea
c1ccc(cc1)n2cnnn2	A1BVY	1-phenyl-1h-tetrazole
CC(=O)c1ccccc1C(O)=O	A1BVZ	2-acetylbenzoic acid
CNc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)c2ccc3cc(cnn23)C#N	A1BW0	(6p)-6-[(8r)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-n-[(2r)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(methylamino)pyridine-3-carboxamide
COC(=O)NC[C@H]1C[C@@H](C1)Nc2cc(ncc2C(=O)NC[C@@H](F)C(C)(C)O)c3ccc4cc(cnn34)C#N	A1BW1	methyl {[(1s,3s)-3-{[(2p)-2-[(8r)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-5-{[(2s)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl}pyridin-4-yl]amino}cyclobutyl]methyl}carbamate
C[C@H]1CCCN1C(=O)c2nc(sc2c3ccc(c(Cl)c3Cl)C(O)(C(F)(F)F)C(F)(F)F)C(=O)NCC(C)(C)O	A1BW2	(5p)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-n-(2-hydroxy-2-methylpropyl)-4-[(2s)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CN1C=CC=C(C1=O)c2cccc(c2)c3cnc4NC[C@@]5(CC[C@@](C)(C5)C(N)=O)c4c3Cl	A1BW4	(1r,3s,5'p)-4'-chloro-3-methyl-5'-[(3m)-3-(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide
CCCCOc1ccc(c(C)c1)C2=Cc3cnc(NC)nc3N(CCCN)C2=O	A1BW5	(6m)-8-(3-aminopropyl)-6-(4-butoxy-2-methylphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8h)-one
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)ccc([C@@H]4CC[C@H](CC4)NC(=O)C=C)c3F	A1BW6	n-[(1r,4r)-4-{3-[5-amino-3-(4-sulfamoylanilino)-1h-1,2,4-triazole-1-carbonyl]-2,4-difluorophenyl}cyclohexyl]prop-2-enamide
COc1cc(Cn2nnc3c2CCc4c(cc(Cn5ccnc5C)cc34)C6CC6)ccc1C#N	A1BW7	4-({6-cyclopropyl-8-[(2-methyl-1h-imidazol-1-yl)methyl]-4,5-dihydro-3h-naphtho[1,2-d][1,2,3]triazol-3-yl}methyl)-2-methoxybenzonitrile
CCn1cc(c2cc(Cn3ccnc3C)cc4c2CCc5n(Cc6ccc(F)c(C)c6)nnc45)c(n1)C(F)(F)F	A1BW8	(6p)-6-[1-ethyl-3-(trifluoromethyl)-1h-pyrazol-4-yl]-3-[(4-fluoro-3-methylphenyl)methyl]-8-[(2-methyl-1h-imidazol-1-yl)methyl]-4,5-dihydro-3h-naphtho[1,2-d][1,2,3]triazole
COc1cc(Cn2nnc3c2CCc4c(cc(CN5C=CN(C)C5=N)cc34)c6ccc(F)cc6C)cc(OC)c1	A1BW9	1-{[(6p)-3-[(3,5-dimethoxyphenyl)methyl]-6-(4-fluoro-2-methylphenyl)-4,5-dihydro-3h-naphtho[1,2-d][1,2,3]triazol-8-yl]methyl}-3-methyl-1,3-dihydro-2h-imidazol-2-imine
CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4c(F)cccc4F)c3	A1BWA	n-{(3p)-3-[(4p)-5-(2-acetamidopyridin-4-yl)-2-(methylsulfanyl)-1h-imidazol-4-yl]phenyl}-2,6-difluorobenzamide
Fc1cc(NC(=O)NCCCN2CCOCC2)cc(F)c1Oc3ccnc4[nH]cc(c34)C(F)(F)F	A1BWC	n-(3,5-difluoro-4-{[3-(trifluoromethyl)-1h-pyrrolo[2,3-b]pyridin-4-yl]oxy}phenyl)-n'-[3-(morpholin-4-yl)propyl]urea
CC(C)N1C(=O)C=Cc2cnc(N[C@@H]3CC[C@H](CC3)N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C)CC4)nc12	A1BWF	3-methyl-n-(5-{4-[(1r,4s)-4-{[7-oxo-8-(propan-2-yl)-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}cyclohexyl]piperazin-1-yl}pentanoyl)-l-valyl-(4r)-4-hydroxy-n-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-l-prolinamide
OC[C@@H](O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)c3[nH]c4c(F)cccc4c3	A1BWH	n-[(2s)-3-cyclopropyl-1-({(2s,3s)-3,4-dihydroxy-1-[(3s)-2-oxopiperidin-3-yl]butan-2-yl}amino)-1-oxopropan-2-yl]-7-fluoro-1h-indole-2-carboxamide
CCC1C(=O)NC(=O)NC1=O	A1BWI	5-ethyl-1,3-diazinane-2,4,6-trione
Oc1cccc(CC2C(=O)NC(=O)NC2=O)c1	A1BWJ	5-[(3-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
Cc1c2NCCOc2ncc1c3cc4cc(NC(=O)O[C@@H]5CCC[C@H]5C#N)ncc4c(N)c3F	A1BWL	(1r,2s)-2-cyanocyclopentyl [(6p)-8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1h-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[C@H](CO)c4ccccc4)n3)c5onc(n5)C6CCOCC6)cc12	A1BWM	5-[(4-{[(1s)-2-hydroxy-1-phenylethyl]amino}-5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl)amino]-3,3-dimethyl-2-benzofuran-1(3h)-one
COC(=O)NC[C@H]1CN(C(=O)O1)c2cc(F)c(N3CC[S](=O)(=O)CC3)c(F)c2	A1BWO	methyl ({(5s)-3-[4-(1,1-dioxo-1lambda~6~-thiomorpholin-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)carbamate
C[C@@H]1CC(C)(C)CC(C1)(c2ccc(O)cc2)c3ccc(O)cc3	A1BWR	(2~5~r)-2~3~,2~3~,2~5~-trimethyl-2~3~,2~4~,2~5~,2~6~-tetrahydro-2~2~h-[1~1~,2~1~:2~1~,3~1~-terphenyl]-1~4~,3~4~-diol
CC(C)C[C@H](NC(=O)[C@@H](O)CC(O)=O)C(N)=O	A1BWS	(3s)-4-{[(2s)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-hydroxy-4-oxobutanoic acid
CC(=O)NCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)CC(O)=O	A1BWT	(3r)-4-({(2s)-1-[(5-acetamidopentyl)amino]-1-oxo-3-phenylpropan-2-yl}amino)-3-hydroxy-4-oxobutanoic acid
ClCC(=O)N1CCC(CC1)Cc2ccccc2	A1BWU	1-(4-benzylpiperidin-1-yl)-2-chloroethan-1-one
COc1ncnc(C2CC2)c1c3ncc4[nH]cc(Cc5ccc(cc5)c6nc(cn6C)C(F)(F)F)c4n3	A1BWW	2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-({4-[1-methyl-4-(trifluoromethyl)-1h-imidazol-2-yl]phenyl}methyl)-5h-pyrrolo[3,2-d]pyrimidine
CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1NC23CCC(O)(CC2)CC3)c4ccc5cc(cnn45)C#N	A1BWX	(6p)-6-[(8r)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-n-[(2s)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-hydroxybicyclo[2.2.2]octan-1-yl)amino]pyridine-3-carboxamide
CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1N[C@@H]2CC[C@H](CC2)c3cnn(c3)C(F)F)c4ccc5cc(cnn45)C#N	A1BWY	(6p)-6-[(8r)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-({(1s,4s)-4-[1-(difluoromethyl)-1h-pyrazol-4-yl]cyclohexyl}amino)-n-[(2s)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
C[C@@H](Nc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)c2ccc3cc(cnn23)C#N)C#N	A1BWZ	(6p)-4-{[(1s)-1-cyanoethyl]amino}-6-[(8s)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-n-[(2s)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
C=Cc1csc(CNC(=O)c2cc[nH]n2)n1	A1BX0	n-[(4-ethenyl-1,3-thiazol-2-yl)methyl]-1h-pyrazole-3-carboxamide
C1CN(C=C(S1)c2ccnc3[nH]ccc23)c4ccncn4	A1BX1	(4p)-4-[4-(pyrimidin-4-yl)-3,4-dihydro-2h-1,4-thiazin-6-yl]-1h-pyrrolo[2,3-b]pyridine
CO[C@@H]1[C@@H](O[P@@](S)(=O)OC[C@]23O[C@@H]([C@H](O[C@H]2C)[C@H]3O[P@@](S)(=O)OC[C@]45O[C@H]([C@H](O[C@H]4C)[C@H]5O)n6cnc7C(=O)NC(=Nc67)N)N8C=CC(=O)NC8=O)[C@@H](C)O[C@@H]1N9C=CC(=O)NC9=O	A1BX3	o-{[(1s,3s,4r,6s,7r)-7-{[(r)-{[(1r,3r,4r,6s,7r)-3-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy}(sulfanyl)phosphoryl]oxy}-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl} o-[(2r,3s,4r,5s)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-4-methoxy-2-methyloxolan-3-yl] hydrogen (r)-phosphorothioate
N[C@@H](CCCCNO)C(O)=O	A1BX4	n~6~-hydroxy-l-lysine
CC(C)c1csc(CNC(=O)c2cc[nH]n2)n1	A1BX5	n-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-1h-pyrazole-3-carboxamide
O=C1CCN(C(=O)N1)c2cnc3cc(CNC(=O)[C@@H]4Cc5ccccc5CN4[S](=O)(=O)Cc6ccccc6)ccn23	A1BX6	(3s)-n-{[(4r)-3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl}-2-(phenylmethanesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
COc1ccncc1c2cc3n(ncc3c(C)n2)c4cc5n(C)c(nc5c(n4)N6C[C@H]7C[C@@H]6CO7)N8CCN9CCC[C@@H]9C8	A1BX7	(6m)-1-{2-[(5s,8ar)-hexahydropyrrolo[1,2-a]pyrazin-2(1h)-yl]-1-methyl-4-[(1r,4r)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1h-imidazo[4,5-c]pyridin-6-yl}-6-(4-methoxypyridin-3-yl)-4-methyl-1h-pyrazolo[4,3-c]pyridine
Cc1onc(c1)C(=O)Nc2ccccc2N	A1BX8	n-(2-aminophenyl)-5-methyl-1,2-oxazole-3-carboxamide
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3cccc(O[S](O)(O)F)c3	A1BXA	4-{[5-amino-1-(3-{[fluorodi(hydroxy)-lambda~4~-sulfanyl]oxy}benzoyl)-1h-1,2,4-triazol-3-yl]amino}benzene-1-sulfonamide
CN(C(=O)Cc1ccc(cc1)c2ccccn2)c3sc(c(C)n3)[S](N)(=O)=O	A1BXB	pritelivir
Nc1ccc2c(Cl)cccc2n1	A1BXC	5-chloroquinolin-2-amine
Cc1cccc(C)c1N(CC(=O)Nc2ccc(cc2)c3nocn3)C(=O)C4CC[S](=O)(=O)CC4	A1BXD	amenamevir
Cc1cccc(c1)C(=O)Nc2cc(N)ccc2C	A1BXE	n-(5-amino-2-methylphenyl)-3-methylbenzamide
Cc1cc(N)c2ccc(Cl)c(Cl)c2n1	A1BXF	7,8-dichloro-2-methylquinolin-4-amine
Cc1[nH]cc(n1)c2ccc(C)c3ncccc23	A1BXG	(5p)-8-methyl-5-(2-methyl-1h-imidazol-4-yl)quinoline
Nc1ccnc2c(Cl)cccc12	A1BXH	8-chloroquinolin-4-amine
Cc1cc(OCC(N)=O)c2cccc(C)c2n1	A1BXI	2-[(2,8-dimethylquinolin-4-yl)oxy]acetamide
CCOC(=O)c1cnc2c(cccc2c1N)C#N	A1BXJ	ethyl 4-amino-8-cyanoquinoline-3-carboxylate
O=C(Nc1cccc2cccnc12)C3CCNCC3	A1BXL	n-(quinolin-8-yl)piperidine-4-carboxamide
Cc1cc(CO)c2cccc(NC(=O)C3CCNCC3)c2n1	A1BXM	n-[4-(hydroxymethyl)-2-methylquinolin-8-yl]piperidine-4-carboxamide
Nc1cncc2ccccc12	A1BXN	isoquinolin-4-amine
Cc1cc(CO)c2cccc(NC(=O)[C@@H]3CC[C@H](N)CC3)c2n1	A1BXO	(1r,4r)-4-amino-n-[4-(hydroxymethyl)-2-methylquinolin-8-yl]cyclohexane-1-carboxamide
Cc1cc(CO)c2cccc(NC(=O)[C@H]3C[C@H](N)C3)c2n1	A1BXP	(1s,3s)-3-amino-n-[4-(hydroxymethyl)-2-methylquinolin-8-yl]cyclobutane-1-carboxamide
Cc1cc(CO)c2cccc(Cc3ccccc3C(=O)N4CC[C@@H](N)C4)c2n1	A1BXQ	[(3r)-3-aminopyrrolidin-1-yl](2-{[4-(hydroxymethyl)-2-methylquinolin-8-yl]methyl}phenyl)methanone
Cc1cc(CO)c2cccc(CC(=O)N3CC[C@@H](N)C3)c2n1	A1BXR	1-[(3r)-3-aminopyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-one
Cc1cc(CO)c2cccc(CC(=O)N3CC[C@@H](CN)C3)c2n1	A1BXS	1-[(3s)-3-(aminomethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-one
CCCCC\C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C\CCC/C=C/CCC)CO[P](O)(=O)OC[C@H](O)CO	A1BXT	(2r)-3-{[(s)-[(2r)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-2-{[(10e)-hexadec-10-enoyl]oxy}propyl (9e,14e)-octadeca-9,14-dienoate
Cc1cc(CO)c2cccc(NC(=O)CCC3CCNCC3)c2n1	A1BXV	n-[4-(hydroxymethyl)-2-methylquinolin-8-yl]-3-(piperidin-4-yl)propanamide
COc1cccc(Nc2nccc3n(C)c(cc23)c4ccccc4OC)c1	A1BXW	(2p)-2-(2-methoxyphenyl)-n-(3-methoxyphenyl)-1-methyl-1h-pyrrolo[3,2-c]pyridin-4-amine
FC(F)(F)c1ccc(Nc2cccnc2c3oc(nn3)[C@@]4(CCNC4=O)C=C)cc1	A1BXX	(3r)-3-ethenyl-3-(5-{3-[4-(trifluoromethyl)anilino]pyridin-2-yl}-1,3,4-oxadiazol-2-yl)pyrrolidin-2-one
OC(=O)C#C	A1BXY	prop-2-ynoic acid
O=C(NCc1scc(n1)C2CC2)c3cc[nH]n3	A1BXZ	n-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-1h-pyrazole-3-carboxamide
OC1=C(C(=O)c2cc(Br)ccc2N1CCC#N)c3cncc4ccccc34	A1BY1	3-[(3p)-6-bromo-2-hydroxy-3-(isoquinolin-4-yl)-4-oxoquinolin-1(4h)-yl]propanenitrile
OC1=C(C(=O)c2cc(Br)ccc2N1)c3cncc4ccccc34	A1BY2	(3p)-6-bromo-2-hydroxy-3-(isoquinolin-4-yl)quinolin-4(1h)-one
OC1=C(C(=O)c2cc(cc(c2N1)c3ccccc3C#N)C(F)(F)F)c4cncc5ccccc45	A1BY3	(2m)-2-[(3p)-2-hydroxy-3-(isoquinolin-4-yl)-4-oxo-6-(trifluoromethyl)-1,4-dihydroquinolin-8-yl]benzonitrile
Nc1ccc(cn1)c2cc(cc3C(=O)C(=C(O)Nc23)c4cncc5ccccc45)C(F)(F)F	A1BY4	(3p,8m)-8-(6-aminopyridin-3-yl)-2-hydroxy-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinolin-4(1h)-one
OC1=C(C(=O)c2cc(cc(C3=CCNC3)c2N1)C(F)(F)F)c4cncc5ccccc45	A1BY5	(3p,8p)-8-(2,5-dihydro-1h-pyrrol-3-yl)-2-hydroxy-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinolin-4(1h)-one
OC1=C(C(=O)c2cc(cc(C3=CCNCC3)c2N1)C(F)(F)F)c4cncc5ccccc45	A1BY6	(3p,8p)-2-hydroxy-3-(isoquinolin-4-yl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-6-(trifluoromethyl)quinolin-4(1h)-one
CC(C)OC(=O)NC1CCN(CC1)Cc2cc(Cl)c3cccnc3c2O	A1BY7	propan-2-yl {1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl}carbamate
CCCCCCCCCCCCCC[C@H](Br)C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	A1BY8	c16 alpha-bromoamide
FC(F)(F)c1cc(NC(=O)C2CC2)nc(c1)c3ocnc3	A1BY9	n-[6-(1,3-oxazol-5-yl)-4-(trifluoromethyl)pyridin-2-yl]cyclopropanecarboxamide
Cc1onc(c1)C(=O)Nc2cccc(F)c2N	A1BYA	n-(2-amino-3-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide
Oc1ccc(Cl)cc1CNc2cccc3C(=O)NC(=O)c23	A1BYB	4-{[(5-chloro-2-hydroxyphenyl)methyl]amino}-1h-isoindole-1,3(2h)-dione
Oc1ccc(Br)cc1CNc2cccc3C(=O)NC(=O)c23	A1BYC	4-{[(5-bromo-2-hydroxyphenyl)methyl]amino}-1h-isoindole-1,3(2h)-dione
CCC(=O)Nc1cc(Nc2nccc(n2)c3c4CCCCn4c5ccccc35)c(OC)cc1N(C)CCN(C)C	A1BYD	oritinib, bound form
O=C(NCc1scc(n1)C2CC2)c3cc(CNCC4CC4)[nH]n3	A1BYF	5-{[(cyclopropylmethyl)amino]methyl}-n-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-1h-pyrazole-3-carboxamide
O=C(NCc1csc(n1)C#C)c2cc[nH]n2	A1BYG	n-[(2-ethynyl-1,3-thiazol-4-yl)methyl]-1h-pyrazole-3-carboxamide
OC\C=C\CCCCCCCCCOc1ccccc1	A1BYH	(2e)-12-phenoxydodec-2-en-1-ol
Cn1cc(cn1)c2csc(NC(=O)Cc3ccccn3)n2	A1BYI	n-[(4m)-4-(1-methyl-1h-pyrazol-4-yl)-1,3-thiazol-2-yl]-2-(pyridin-2-yl)acetamide
O=CN1Cc2ccccc2C1	A1BYJ	1,3-dihydro-2h-isoindole-2-carbaldehyde
CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C)c4ccccc34)c(OCC(F)(F)F)nc1N(C)CCN(C)C	A1BYK	alflutinib, bound form
CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C4CC4)c5ccccc35)c(OC)cc1N(C)CCN(C)C	A1BYL	almonertinib, bound form
O=CN1C[C@H]2CCCC[C@H]2C1	A1BYM	(3ar,7as)-octahydro-2h-isoindole-2-carbaldehyde
CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(CC(F)(F)F)c4ccccc34)c(OC)cc1N(C)CCN(C)C	A1BYN	befotertinib, bound form
CCC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccc4ccccc4c3)n2)c(OC)cc1N(C)CCN(C)C	A1BYO	limertinib. bound form
OC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	A1BYP	difluoro{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy}acetic acid
CCC(=O)Nc1cc(Nc2nccc(n2)c3cnc4n3cccc4C)c(OC)cc1N(C)CCN(C)C	A1BYS	n-[2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-({(4m)-4-[(4s)-8-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amino)phenyl]propanamide
O=C(NCc1scc(n1)C2CC2)c3n[nH]c4ncccc34	A1BYT	n-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-1h-pyrazolo[3,4-b]pyridine-3-carboxamide
COc1cccc2c(ncnc12)N3CCC(CC3)CC[P](O)(O)=O	A1BYU	{2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethyl}phosphonic acid
Nc1scc(n1)c2cocc2	A1BYV	(4p)-4-(furan-3-yl)-1,3-thiazol-2-amine
Oc1ccc2nc(sc2c1)c3cnn4cccnc34	A1BYW	2-[(8r)-pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzothiazol-6-ol
Cn1ccc(COc2ccc(cc2)c3cccc([C@H]4CCC(=O)NC4=O)c3Cl)n1	A1BYX	(3r)-3-{2-chloro-4'-[(1-methyl-1h-pyrazol-3-yl)methoxy][1,1'-biphenyl]-3-yl}piperidine-2,6-dione
Nc1nc(Nc2ccc(C#N)c(Cl)c2)nn1[S](=O)(=O)c3cccc4cc(CCC#N)ccc34	A1BYY	4-({5-amino-1-[6-(2-cyanoethyl)naphthalene-1-sulfonyl]-1h-1,2,4-triazol-3-yl}amino)-2-chlorobenzonitrile
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12	A1BYZ	simvastatin
OC(=O)c1ccc2c(c1)nc(NCCNCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25	A1BZ0	5-({2-[(3-{[(2-chloro[1,1'-biphenyl]-4-yl)methyl]amino}propyl)amino]ethyl}amino)benzo[c][2,6]naphthyridine-8-carboxylic acid
OC(=O)c1ccc2c(c1)nc(NCCCNC(=O)CCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25	A1BZ1	5-{[3-({n-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-beta-alanyl}amino)propyl]amino}benzo[c][2,6]naphthyridine-8-carboxylic acid
OC(=O)c1ccc2c(c1)nc(NCCNCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25	A1BZ2	5-({2-[(2-{[(2-chloro[1,1'-biphenyl]-4-yl)methyl]amino}ethyl)amino]ethyl}amino)benzo[c][2,6]naphthyridine-8-carboxylic acid
OC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc3cc(F)c(OC(F)(F)F)c(F)c3)c4ccncc24	A1BZ3	5-{2-[4-({[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethoxy}benzo[c][2,6]naphthyridine-8-carboxylic acid
OC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc3ccc(Cl)c(OC(F)(F)F)c3)c4ccncc24	A1BZ4	5-{2-[4-({[4-chloro-3-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethoxy}benzo[c][2,6]naphthyridine-8-carboxylic acid
OC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc3ccc(OC(F)(F)F)c(F)c3)c4ccncc24	A1BZ5	5-{2-[4-({[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethoxy}benzo[c][2,6]naphthyridine-8-carboxylic acid
C[C@H](COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Nc2nc3cc(ccc3c4cnccc24)C(O)=O	A1BZ6	5-({(2r)-1-[4-({[3-chloro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]propan-2-yl}amino)benzo[c][2,6]naphthyridine-8-carboxylic acid
OC(=O)c1ccc2c(c1)nc(N3CC[C@@H](C3)OCCCNCc4ccc(OC(F)(F)F)c(Cl)c4)c5ccncc25	A1BZ7	5-{(3s)-3-[3-({[3-chloro-4-(trifluoromethoxy)phenyl]methyl}amino)propoxy]pyrrolidin-1-yl}benzo[c][2,6]naphthyridine-8-carboxylic acid
OC(=O)c1ccc2c(c1)nc(N3CC[C@H](C3)OCCCNCc4ccc(OC(F)(F)F)c(Cl)c4)c5ccncc25	A1BZ8	5-{(3r)-3-[3-({[3-chloro-4-(trifluoromethoxy)phenyl]methyl}amino)propoxy]pyrrolidin-1-yl}benzo[c][2,6]naphthyridine-8-carboxylic acid
OC(=O)c1ccc2c(c1)nc(N3CC(C3)OCCCCNCc4ccc(OC(F)(F)F)c(Cl)c4)c5ccncc25	A1BZ9	5-{3-[4-({[3-chloro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]azetidin-1-yl}benzo[c][2,6]naphthyridine-8-carboxylic acid
FC(F)(F)c1cc(NC(=O)c2cccc(Cl)c2)cc(c1)c3ocnc3	A1BZA	3-chloro-n-[(3m)-3-(1,3-oxazol-5-yl)-5-(trifluoromethyl)phenyl]benzamide
CC(C)N(c1cccc(c1)c2ocnc2)[S](=O)(=O)c3cccc(Cl)c3	A1BZB	3-chloro-n-[(3m)-3-(1,3-oxazol-5-yl)phenyl]-n-(propan-2-yl)benzene-1-sulfonamide
FC(F)(F)c1cc2n(ccc2c(c1)c3ocnc3)C(=O)C4CC4	A1BZC	cyclopropyl[(4m)-4-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1h-indol-1-yl]methanone
FC(F)(F)c1cn2c(cnc2c(c1)c3ocnc3)C(=O)N4CCOCC4	A1BZD	(morpholin-4-yl)[(4r,8m)-8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone
FC(F)(F)c1cn2c(cnc2c(c1)c3ocnc3)C(=O)N4[C@H]5CC[C@@H]4COC5	A1BZE	[(1r,5s)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl][(4r,8m)-8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone
CC\C(c1cccc(N[S](=O)(=O)N[C@@H]2CCOC2)c1)=C(/c3ccccc3)c4ccc(OCCN(C)C)cc4	A1BZF	n-{3-[(1z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-1-phenylbut-1-en-2-yl]phenyl}-n'-[(3r)-oxolan-3-yl]sulfuric diamide
N[C@H](C1CCN(CC1)c2nccc3c2cccc3c4ncc(Cl)cc4Cl)C(=O)N5CCCC5	A1BZK	(2r)-2-amino-2-{1-[(5m)-5-(3,5-dichloropyridin-2-yl)isoquinolin-1-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)ethan-1-one
COc1cc(CC2C(=O)NC(=O)NC2=O)ccc1O	A1BZM	5-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CCCCCCCC(=O)OC[C@H](N)C(O)=O	A1BZO	o-octanoyl-l-serine
Cn1nc(C)c(N[S](=O)(=O)c2cccc(F)c2)c1C	A1BZP	3-fluoro-n-(1,3,5-trimethyl-1h-pyrazol-4-yl)benzene-1-sulfonamide
CC(C)C(=O)N[C@@H](C)c1sc(C)nc1C	A1BZQ	n-[(1r)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylpropanamide
ONC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25	A1BZR	5-({2-[(4-{[(2-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)amino]ethyl}amino)-n-hydroxybenzo[c][2,6]naphthyridine-8-carboxamide
NC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25	A1BZS	5-({2-[(4-{[(2-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)amino]ethyl}amino)benzo[c][2,6]naphthyridine-8-carboxamide
NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3cc(Cc4c[nH]nc4)cc(OC(F)(F)F)c3)c5ccncc25	A1BZT	5-[(2-{4-[({3-[(1h-pyrazol-4-yl)methyl]-5-(trifluoromethoxy)phenyl}methyl)amino]butoxy}ethyl)amino]benzo[c][2,6]naphthyridine-8-carboxamide
NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3cc(Cc4ocnc4)cc(OC(F)(F)F)c3)c5ccncc25	A1BZU	5-[(2-{4-[({3-[(1,3-oxazol-5-yl)methyl]-5-(trifluoromethoxy)phenyl}methyl)amino]butoxy}ethyl)amino]benzo[c][2,6]naphthyridine-8-carboxamide
OC(=O)c1ccc2c(c1)nc(NCCCNCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25	A1BZV	5-({3-[(4-{[(2-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)amino]propyl}amino)benzo[c][2,6]naphthyridine-8-carboxylic acid
OC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25	A1BZW	5-({2-[(4-{[(2-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)amino]ethyl}amino)benzo[c][2,6]naphthyridine-8-carboxylic acid
OC(=O)c1ccc(c(NCCCNC(=O)CCNCc2ccc(c(Cl)c2)c3ccccc3)c1)c4[nH]ncc4	A1BZX	(4p)-3-{[3-({n-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-beta-alanyl}amino)propyl]amino}-4-(1h-pyrazol-5-yl)benzoic acid
C[S](=O)(=O)NC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25	A1BZY	5-({2-[(4-{[(2-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)amino]ethyl}amino)-n-(methanesulfonyl)benzo[c][2,6]naphthyridine-8-carboxamide
Clc1cc(CNCCCCNCCNc2nc3cc(ccc3c4cnccc24)c5[nH]nnn5)ccc1c6ccccc6	A1BZZ	n~1~-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-n~4~-(2-{[(8p)-8-(1h-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino}ethyl)butane-1,4-diamine
CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(Cl)c3)ccc12	A1C	1-(3-chloro-4-methylphenyl)-n-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
C[S](=O)(=O)N1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3ccc(F)c(C(O)=O)c3OB2O)c4ccc(c(F)c4)[P](O)(O)=O)C1=O	A1C02	(3r)-7-fluoro-3-{[(2r)-2-(3-fluoro-4-phosphonophenyl)-2-{[3-(methanesulfonyl)-2-oxoimidazolidine-1-carbonyl]amino}acetyl]amino}-2-hydroxy-3,4-dihydro-2h-1,2-benzoxaborinine-8-carboxylic acid
C[C@H](Cc1cccc(c1)c2cc(Cc3ccccc3)ccc2C(N)=O)C(O)=O	A1C06	(2r)-3-[(1m)-5'-benzyl-2'-carbamoyl[1,1'-biphenyl]-3-yl]-2-methylpropanoic acid
COC(=O)CCCNC(=O)C=NC(=O)[C@H](CN)C1CCN(CC1)[C@H](C)c2cccc3ccccc23	A1C09	methyl 4-{[(2e)-2-{[(2s)-3-amino-2-{1-[(1r)-1-(naphthalen-1-yl)ethyl]piperidin-4-yl}propanoyl]imino}acetyl]amino}butanoate
C[C@H]1CCN1c2nc(C)c3CCCc3n2	A1C0G	4-methyl-2-[(2s)-2-methylazetidin-1-yl]-6,7-dihydro-5h-cyclopenta[d]pyrimidine
NC1(C[S](=O)(=O)C1)c2ccc(cc2)c3nc(nc4c3CCC4(F)F)N5CC[C@@H]5C(F)(F)F	A1C0H	3-amino-3-(4-{7,7-difluoro-2-[(2r)-2-(trifluoromethyl)azetidin-1-yl]-6,7-dihydro-5h-cyclopenta[d]pyrimidin-4-yl}phenyl)-1lambda~6~-thietane-1,1-dione
C[C@H]1CCN1c2nc3CCCc3c(n2)c4ccc(cc4)C(N)=O	A1C0I	4-{2-[(2s)-2-methylazetidin-1-yl]-6,7-dihydro-5h-cyclopenta[d]pyrimidin-4-yl}benzamide
C[C@H]1[C@H](O)CN1c2nc(c3ccc(cc3)C4(N)COC4)c5CCC(F)(F)c5n2	A1C0J	(2s,3r)-1-{4-[4-(3-aminooxetan-3-yl)phenyl]-7,7-difluoro-6,7-dihydro-5h-cyclopenta[d]pyrimidin-2-yl}-2-methylazetidin-3-ol
C[C@H]1CCN1c2nc3CCCc3c(n2)c4cccc(c4)[S](N)(=O)=O	A1C0K	(3m)-3-{2-[(2s)-2-methylazetidin-1-yl]-6,7-dihydro-5h-cyclopenta[d]pyrimidin-4-yl}benzene-1-sulfonamide
CC(=O)NCc1cccc(C[C@H](N)C(O)=O)c1	A1C0O	3-(acetamidomethyl)-l-phenylalanine
Cc1[nH][o+]c(C)c1c2ccc3NC(=O)C=C(NCc4ccccc4)c3c2	A1C14	(4p)-4-[4-(benzylamino)-2-oxo-1,2-dihydroquinolin-6-yl]-3,5-dimethyl-2h-1,2-oxazol-1-ium
COC(=O)c1ccc2nc(sc2c1)c3cnn4cccnc34	A1C15	methyl 2-[(8r)-pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzothiazole-6-carboxylate
COC(=O)CCCNC(=O)C=NC(=O)[C@H](CN)C1CCN(CC1)[C@H](C)c2cccc3ccc(cc23)C(C)C	A1C1A	methyl 4-{[(2e)-2-{[(2s)-3-amino-2-(1-{(1r)-1-[7-(propan-2-yl)naphthalen-1-yl]ethyl}piperidin-4-yl)propanoyl]imino}acetyl]amino}butanoate
C[C@@H](Cl)c1ccccc1	A1C1V	[(1r)-1-chloroethyl]benzene
CCC(=O)N(CCc1c[nH]c2nccc(C)c12)[C@@H]3CC[C@H](CC3)NC(=O)COc4ccc(Cl)cc4	A1C20	n-{(1r,4r)-4-[2-(4-chlorophenoxy)acetamido]cyclohexyl}-n-[2-(4-methyl-1h-pyrrolo[2,3-b]pyridin-3-yl)ethyl]propanamide
OC(=O)CCC(=O)NCCNC(=O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O	A1C21	4-oxo-4-[(2-{2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetamido}ethyl)amino]butanoic acid
NC(=O)C[C@H](NC(=O)c1c[nH]c(\C=C\C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)\C=C\c2[nH]cc(C(=O)N[C@@H](CC(N)=O)c3ccc(F)c(Cl)c3)c2c4ccc(Cl)cc4F)c1c5ccc(Cl)cc5F)c6ccc(F)c(Cl)c6	A1C23	(4p,4'p)-5,5'-[(1e,30e)-3,29-dioxo-7,10,13,16,19,22,25-heptaoxa-4,28-diazahentriaconta-1,30-diene-1,31-diyl]bis{n-[(1s)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-1h-pyrrole-3-carboxamide}
NC(=O)C[C@H](NC(=O)c1c[nH]cc1c2ccc(Cl)cc2F)c3ccc(F)c(Cl)c3	A1C24	(4p)-n-[(1s)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-1h-pyrrole-3-carboxamide
NC(=O)C[C@H](NC(=O)c1c[nH]c(/C=C/C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c2[nH]cc(C(=O)N[C@@H](CC(N)=O)c3ccc(F)c(Cl)c3)c2c4ccc(Cl)cc4F)c1c5ccc(Cl)cc5F)c6ccc(F)c(Cl)c6	A1C25	(4p,4'p)-5,5'-[(1e,33e)-3,32-dioxo-7,10,13,16,19,22,25,28-octaoxa-4,31-diazatetratriaconta-1,33-diene-1,34-diyl]bis{n-[(1s)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-1h-pyrrole-3-carboxamide}
NC(=O)C[C@H](NC(=O)c1c[nH]c(/C=C/C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c2[nH]cc(C(=O)N[C@@H](CC(N)=O)c3ccc(F)c(Cl)c3)c2c4ccc(Cl)cc4F)c1c5ccc(Cl)cc5F)c6ccc(F)c(Cl)c6	A1C26	(4p,4'p)-5,5'-[(1e,36e)-3,35-dioxo-7,10,13,16,19,22,25,28,31-nonaoxa-4,34-diazaheptatriaconta-1,36-diene-1,37-diyl]bis{n-[(1s)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-1h-pyrrole-3-carboxamide}
CCCCN1C(=O)SC(=C\c2cc(Cl)c(O)c(Cl)c2)/C1=O	A1C2O	(5z)-3-butyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
O=Cc1ccc2[nH]cnc2c1	A1C2U	1h-1,3-benzimidazole-5-carbaldehyde
CCC(=O)NC1(CCOCC1)c2cccc(NC(=O)C(=O)N3CC(COc4ccccc4)C3)c2	A1C2Z	n-[4-(3-{2-oxo-2-[3-(phenoxymethyl)azetidin-1-yl]acetamido}phenyl)oxan-4-yl]propanamide
Clc1ccc(OCC(=O)N[C@H]2CO[C@@H]3[C@@H](CO[C@H]23)NC(=O)COc4ccc(Cl)cc4)cc1	A1C32	1,4:3,6-dianhydro-2,5-bis[2-(4-chlorophenoxy)acetamido]-2,5-dideoxy-d-glucitol
CC(=O)[C@@H](C(O)=O)C(=O)C[P](O)(O)=O	A1C39	(2r)-2-acetyl-3-oxo-4-phosphonobutanoic acid
NC[C@H]1O[C@@H](O[C@H]([C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NCCCC(=O)NCc4ccc(cc4)N5CCC(CC5)Oc6ccc(OC(F)(F)F)cc6)C(N)=O)[C@H](O)[C@@H]1O	A1C3G	4-({(2s,3s)-1-amino-3-{[(2s,3r,4s,5r)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-3-[(2s,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxyoxolan-2-yl]-1-oxopropan-2-yl}amino)-n-[(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenyl)methyl]butanamide (non-preferred name)
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC	A1C3H	(2r)-3-{[(s)-[(2r)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-2-{[(9z)-octadec-9-enoyl]oxy}propyl (9z)-octadec-9-enoate
C[C@@H](O)[C@@H](C(O)=O)[C@@]1(C)C=C(S[C@@H]2CN=C2)C(=N1)C(O)=O	A1C3I	(2s)-2-[(1s,2r)-1-carboxy-2-hydroxypropyl]-4-{[(3s)-2,3-dihydroazet-3-yl]sulfanyl}-2-methyl-2h-pyrrole-5-carboxylic acid
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)c4scc(n4)c5ccccc5	A1C3L	(3s)-n-[(1s,2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]-1-(4-phenyl-1,3-thiazol-2-yl)propan-2-yl]-2-[3-methyl-n-(trifluoroacetyl)-l-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C[C@@H]3CCCNC3=O)[C@H](O)c4sc5ccccc5n4	A1C3M	(3s)-n-{(1s,2s)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3s)-2-oxopiperidin-3-yl]propan-2-yl}-2-[3-methyl-n-(trifluoroacetyl)-l-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Nc1sc2ccc3ccccc3c2n1	A1C3Q	naphtho[1,2-d][1,3]thiazol-2-amine
Cc1cc2sc(N)nc2c3ccccc13	A1C3U	5-methylnaphtho[1,2-d][1,3]thiazol-2-amine
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(O)=O	A1C3V	n-(tert-butoxycarbonyl)-l-phenylalanine
CNC(=O)[C@H]1C[C@H](CN(C1)C(=O)c2ccc(c(OC(C)C)c2)c3cccc4OC(F)(F)Oc34)c5ccccc5	A1C4E	(3s,5s)-1-{(4p)-4-(2,2-difluoro-2h-1,3-benzodioxol-4-yl)-3-[(propan-2-yl)oxy]benzene-1-carbonyl}-n-methyl-5-phenylpiperidine-3-carboxamide
CNC(=O)[C@H]1C[C@H](CN(C1)C(=O)c2cc(OC(C)C)c(c3cccc4OC(F)(F)Oc34)c5ncn(C)c25)c6ccccc6	A1C4F	(3s,5s)-1-{(4p)-4-(2,2-difluoro-2h-1,3-benzodioxol-4-yl)-1-methyl-5-[(propan-2-yl)oxy]-1h-1,3-benzimidazole-7-carbonyl}-n-methyl-5-phenylpiperidine-3-carboxamide
Cn1cnnc1C2CCN(CC2)[S](=O)(=O)c3ccc(cc3)n4cccc4	A1C4J	4-(4-methyl-4h-1,2,4-triazol-3-yl)-1-[4-(1h-pyrrol-1-yl)benzene-1-sulfonyl]piperidine
O=C(Cc1ccc(cc1)n2cccc2)N(Cc3ccccc3)[C@@H]4CC[S](=O)(=O)C4	A1C4L	n-benzyl-n-[(3r)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-2-[4-(1h-pyrrol-1-yl)phenyl]acetamide
CO[C@@H](C(=O)N(Cc1ccnc(c1)C(C)(C)O)[C@@H]2CC[S](=O)(=O)C2)c3ccc(cc3F)c4ccc(F)c(F)c4	A1C4O	(2r)-n-[(3r)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-n-{[2-(2-hydroxypropan-2-yl)pyridin-4-yl]methyl}-2-methoxy-2-[(1m)-3,3',4'-trifluoro[1,1'-biphenyl]-4-yl]acetamide
CC(C)(NC(=O)Nc1cccc2cc(ccc12)[C@H]3CCC(=O)NC3=O)c4sc5cc(ccc5c4)C(F)(F)F	A1C4S	n-{6-[(3r)-2,6-dioxopiperidin-3-yl]naphthalen-1-yl}-n'-{2-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-yl}urea
Cc1sc2n3c(C)nnc3[C@H](CC(N)=O)N=C(c4ccc(cc4)c5cccc(NC(=O)c6cnn7cccnc67)c5)c2c1C	A1C4W	plx-3618
C[C@@H]1CCOc2nn(C3CCOCC3)c(C)c2Nc4ncc(Cl)c(N1)n4	A1C5F	(11r)-8-chloro-3,11-dimethyl-2-(oxan-4-yl)-2,4,10,11,12,13-hexahydro-9,5-(azeno)pyrazolo[3,4-b][1,4,6,10]oxatriazacyclotridecine
Cc1nn(C2CCC2)c3Nc4ncc(c(N[C@@H]5COC[C@H]5COc13)n4)C(F)(F)F	A1C5G	(10as,13as)-3-cyclobutyl-1-methyl-8-(trifluoromethyl)-3,4,10a,11,13a,14-hexahydro-10h,13h-9,5-(azeno)furo[3,4-k]pyrazolo[4,3-b][1,4,6,10]oxatriazacyclotridecine
Cc1nn(C2CC2)c3Nc4ncc(c(N[C@@H]5COC[C@H]5COc13)n4)C(F)(F)F	A1C5H	(10as,13as)-3-cyclopropyl-1-methyl-8-(trifluoromethyl)-3,4,10a,11,13a,14-hexahydro-10h,13h-9,5-(azeno)furo[3,4-k]pyrazolo[4,3-b][1,4,6,10]oxatriazacyclotridecine
C[C@@H]1[C@@H](CCN1C(=O)CCc2cnccn2)N(C)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc6c(F)c(ncc36)c7cccc8ccc(F)c(C#C)c78	A1C5K	1-[(2r,3r)-3-{[(7p)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(2r,4r,7as)-2-fluorotetrahydro-1h-pyrrolizin-7a(5h)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl](methyl)amino}-2-methylpyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
CCn1cc(cn1)N2C[C@@H](CC[C@@H]2C)c3nn4c(N)nc5c(OC)cccc5c4n3	A1C5S	(4%{s})-2-[(3%{r},6%{s})-1-(1-ethyl-1%{h}-pyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy[1,2,4]triazolo[1,5-%{c}]quinazolin-5-amine
CCC(=O)N1C[C@H](C)N(C[C@H]1C)c2nc(OC[C@@H]3CCCN3C)nc4c(F)c(c(cc24)C#N)c5c(C)ccc6cnn(C)c56	A1C60	4-((2s,5r)-4-acryloyl-2,5-dimethylpiperazin-1-yl)-7-(1,6-dimethyl-1h-indazol-7-yl)-8-fluoro-2-(((s)-1-methylpyrrolidin-2-yl)methoxy)quinazoline-6-carbonitrile
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34)N5CCC(N)CC5	A1C65	(4p)-n-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1h-indol-3-yl)pyrimidin-2-amine
CCC(=O)Nc1ccc2c(c1)n(C)cc2c3nc(Nc4ccc(cc4)N5CCOCC5)ncc3Cl	A1C66	n-[(3m)-3-{5-chloro-2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}-1-methyl-1h-indol-6-yl]propanamide
CCn1cc(Nc2nccc(n2)c3cn(C)c4cc(NC(=O)CC)ccc34)cn1	A1C67	n-[(3m)-3-{2-[(1-ethyl-1h-pyrazol-4-yl)amino]pyrimidin-4-yl}-1-methyl-1h-indol-6-yl]propanamide
Fc1c(Cl)ccc2NC(=O)O[C@]3(CCCN(C3)C(=O)c4cnn(Cc5ccccc5)c4)c12	A1C6O	(3'r)-1'-(1-benzyl-1h-pyrazole-4-carbonyl)-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1h)-one
Nc1n(Cc2ccccc2)ncc1C(=O)N3CCC[C@@]4(C3)OC(=O)Nc5ccc(Cl)c(F)c45	A1C6Q	(3'r)-1'-(5-amino-1-benzyl-1h-pyrazole-4-carbonyl)-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1h)-one
O[C@@H](CO[P](O)(O)=O)/C=C/C=O	A1C6T	(2r,3e)-2-hydroxy-5-oxopent-3-en-1-yl dihydrogen phosphate
Cc1ncc(CO[P](O)(O)=O)c(CNC2=C[C@H](C[C@H]2C(F)F)C(O)=O)c1O	A1C6V	(1s,4r)-4-(difluoromethyl)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-2-ene-1-carboxylic acid
Nc1n(ncc1C(=O)N2CCC[C@@]3(C2)OC(=O)Nc4ccc(Cl)c(F)c34)c5ccccc5	A1C6X	(3'r)-1'-(5-amino-1-phenyl-1h-pyrazole-4-carbonyl)-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1h)-one
CCC(=O)N1C[C@H](C)N(C[C@H]1C)c2nc(OC[C@@H]3CCCN3C)nc4c(F)c(c(Cl)cc24)c5c(C)ccc6cnn(C)c56	A1C6Y	1-((2r,5s)-4-((s)-6-chloro-7-(1,6-dimethyl-1h-indazol-7-yl)-8-fluoro-2-(((s)-1-methylpyrrolidin-2-yl)methoxy)quinazolin-4-yl)-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one
Nc1n(ncc1C(=O)N2CCC[C@@]3(C2)OC(=O)Nc4ccc(Cl)c(F)c34)c5ccccc5OC(F)(F)F	A1C6Z	(3'r)-1'-{(1p)-5-amino-1-[2-(trifluoromethoxy)phenyl]-1h-pyrazole-4-carbonyl}-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1h)-one
CC[C@H](n1ncc(c1N)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc4ccc(Cl)c(F)c34)C(F)(F)F	A1C7M	(3'r)-1'-{5-amino-1-[(2s)-1,1,1-trifluorobutan-2-yl]-1h-pyrazole-4-carbonyl}-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1h)-one
CCN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(N)=O)n3)c(OC)c2	A1C86	2-({5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl}amino)benzamide
CN1C(=O)[C@@H](Cc2ccccn2)N(C3CCCC3)c4nc(Nc5cc(Cl)c(O)c(Cl)c5)ncc14	A1C8V	(7r)-8-cyclopentyl-2-(3,5-dichloro-4-hydroxyanilino)-5-methyl-7-[(pyridin-2-yl)methyl]-7,8-dihydropteridin-6(5h)-one
Nc1cccc(OCC(=O)N2CCCC2)c1	A1C90	2-(3-aminophenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
CNC1CCN(CC1)C(=O)C2(CCC2)c3ccc(F)cc3	A1C91	[1-(4-fluorophenyl)cyclobutyl][4-(methylamino)piperidin-1-yl]methanone
CC[C@H]1CC[C@@H](CC1)NC[C@H]2CCCO2	A1C92	(1r,4r)-4-ethyl-n-{[(2r)-oxolan-2-yl]methyl}cyclohexan-1-amine
O=C(NC[C@@H]1CCOC1)c2cnccn2	A1C93	n-{[(3s)-oxolan-3-yl]methyl}pyrazine-2-carboxamide
CC[C@H](C)NC(=O)c1ccccc1N	A1C94	2-amino-n-[(2s)-butan-2-yl]benzamide
Nc1ccc(Cc2ccncc2)cc1	A1C95	4-[(pyridin-4-yl)methyl]aniline
CN1CCN(CC1)c2cc(c3ccncc3)c(nn2)c4cccc5ccccc45	A1C99	(3p)-6-(4-methylpiperazin-1-yl)-3-(naphthalen-1-yl)-4-(pyridin-4-yl)pyridazine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5ccc(cc5)c6cn7cc(ncc7n6)c8[nH]c9ccc(F)cc9c8)[C@@H](O)[C@H]3O	A1C9A	1-[(2r,3r,4s,5r)-5-({[(s)-{[(r)-{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-[(4s,6p)-6-(5-fluoro-1h-indol-2-yl)imidazo[1,2-a]pyrazin-2-yl]pyridin-1-ium (non-preferred name)
CN(C)CCNc1c(ncc2nc(n(C)c12)c3cc[n+](cc3)[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)[C@@H](O)[C@H]4O)c8[nH]c9ccc(F)cc9c8	A1C9H	1-[(2r,3r,4s,5r)-5-({[(s)-{[(s)-{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-[(6p)-7-{[2-(dimethylamino)ethyl]amino}-6-(5-fluoro-1h-indol-2-yl)-1-methyl-1h-imidazo[4,5-c]pyridin-2-yl]pyridin-1-ium (non-preferred name)
CN(C)CCNc1c(ncc2nc(n(C)c12)c3cc[n+](cc3)[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)[C@@H](O)[C@H]4O)c8[nH]c9cc(F)cc(c%10ncccn%10)c9c8	A1C9I	1-[(2r,3r,4s,5r)-5-({[(s)-{[(s)-{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-{(6p)-7-{[2-(dimethylamino)ethyl]amino}-6-[6-fluoro-4-(pyrimidin-2-yl)-1h-indol-2-yl]-1-methyl-1h-imidazo[4,5-c]pyridin-2-yl}pyridin-1-ium (non-preferred name)
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)CCc3cccc4COB(O)c34)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@H]([C@H]5O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]6OC(=O)O[C@]16C	A1C9N	azi-bb2
CC(C)Nc1ncccc1C(=O)N(C)C	A1C9Q	n,n-dimethyl-2-[(propan-2-yl)amino]pyridine-3-carboxamide
Cc1ccc(NC(=O)c2occc2)cc1O	A1C9S	n-(3-hydroxy-4-methylphenyl)furan-2-carboxamide
Clc1ccc(nc1)C(=O)NC2CC2	A1C9T	5-chloro-n-cyclopropylpyridine-2-carboxamide
C[C@@H](N)c1cn(nn1)c2ccccc2	A1C9U	(1r)-1-(1-phenyl-1h-1,2,3-triazol-4-yl)ethan-1-amine
CC(C)c1ccc2nc(sc2c1)c3cnn4cccnc34	A1C9V	(8s)-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]pyrazolo[1,5-a]pyrimidine
CC(C)(NC(=O)Nc1cccc(C(=O)N[C@H]2CCC(=O)NC2=O)c1F)c3ccc(cc3)C4(CC4)C(F)(F)F	A1C9W	n-[(3s)-2,6-dioxopiperidin-3-yl]-2-fluoro-3-[(2-{4-[1-(trifluoromethyl)cyclopropyl]phenyl}propan-2-yl)carbamamido]benzamide
C[C@@H]1CN(C(C)=O)c2cccc(F)c2O1	A1C9X	1-[(2r)-8-fluoro-2-methyl-2,3-dihydro-4h-1,4-benzoxazin-4-yl]ethan-1-one
C[C@H](NC(=O)C1=CC=CNC1=O)C2CC2	A1C9Y	n-[(1s)-1-cyclopropylethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
CNC(=O)CN(C)C1CCCCCC1	A1C9Z	n~2~-cycloheptyl-n,n~2~-dimethylglycinamide
OO[C@@](O)(CCC(O)=O)C(O)=O	A1CA1	(2s)-2-hydroperoxy-2-hydroxypentanedioic acid
CC(C)=CCCC(/C)=C\CC\C(C)=C/CCC(/C)=C\CSC[C@H](NC(C)=O)C(O)=O	A1CA2	n-acetyl-s-geranylgeranyl-l-cysteine
CCCCCCCC(=O)N[C@@H]1CCCCNC1=O	A1CA3	n-[(3r)-2-oxoazepan-3-yl]octanamide
CN(C)C(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]2CN(CC[C@@H]2NC(=O)CCN3C(=O)Nc4ccccc34)C(=O)Cc5ccc(C)cc5F	A1CA4	(3r,4s)-n-[(2r)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-2,3-dihydro-1h-1,3-benzimidazol-1-yl)propanamido]piperidine-3-carboxamide
CC[S](=O)(=O)Nc1ccc2NC(=O)N(CCC(=O)N[C@H]3CCN(C[C@H]3C(=O)N[C@H](CC4CCCCC4)C(=O)NC)C(=O)Cc5ccc(C)cc5F)c2c1	A1CA5	(3r,4s)-n-[(2r)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-4-{3-[6-(ethanesulfonamido)-2-oxo-2,3-dihydro-1h-1,3-benzimidazol-1-yl]propanamido}-1-[(2-fluoro-4-methylphenyl)acetyl]piperidine-3-carboxamide
OC(=O)c1ccccc1NCc2cscc2	A1CA8	2-{[(thiophen-3-yl)methyl]amino}benzoic acid
O=C(Nc1sccn1)c2ccc3nccnc3c2	A1CA9	n-(1,3-thiazol-2-yl)quinoxaline-6-carboxamide
C[S](=O)(=O)c1ccc(cc1C2=CC(=O)c3c(F)cc(F)cc3N2)C#N	A1CAA	(3p)-3-(5,7-difluoro-4-oxo-1,4-dihydroquinolin-2-yl)-4-(methanesulfonyl)benzonitrile
OC(=O)[C@@H]1CCC=N1	A1CAB	(2s)-3,4-dihydro-2h-pyrrole-2-carboxylic acid
O=C1CC[C@H](N2Cc3cc(ccc3C2=O)c4cc(CN5CCCC5)c6cc[nH]c6n4)C(=O)N1	A1CAC	(3s)-3-[(5m)-1-oxo-5-{4-[(pyrrolidin-1-yl)methyl]-1h-pyrrolo[2,3-b]pyridin-6-yl}-1,3-dihydro-2h-isoindol-2-yl]piperidine-2,6-dione
Cn1cnc(c1)c2nc(nc(Nc3cc(C)[nH]n3)c2C4CC4)N(C)c5c(F)cc(cc5F)[S](C)(=O)=O	A1CAD	5-cyclopropyl-n~2~-[2,6-difluoro-4-(methanesulfonyl)phenyl]-n~2~-methyl-6-(1-methyl-1h-imidazol-4-yl)-n~4~-(5-methyl-1h-pyrazol-3-yl)pyrimidine-2,4-diamine
CC1(CC1)NC(=O)O[C@@H]2CC[C@@H](C2)c3[nH]nc(NC(=O)Cc4ccc(cc4)[S](C)(=O)=O)c3	A1CAE	(1r,3r)-3-(3-{2-[4-(methanesulfonyl)phenyl]acetamido}-1h-pyrazol-5-yl)cyclopentyl (1-methylcyclopropyl)carbamate
C[C@@H](NC(=O)O[C@@H]1CC[C@@H](C1)c2[nH]nc(NC(=O)C3CCCCC3)c2)C4CC4	A1CAF	(1r,3r)-3-{3-[(cyclohexanecarbonyl)amino]-1h-pyrazol-5-yl}cyclopentyl [(1s)-1-cyclopropylethyl]carbamate
CC1(CC1)NC(=O)O[C@@H]2CC[C@@H](C2)c3[nH]nc(NC(=O)CCc4cccnc4)c3	A1CAG	(1r,3r)-3-{3-[3-(pyridin-3-yl)propanamido]-1h-pyrazol-5-yl}cyclopentyl (1-methylcyclopropyl)carbamate
C[C@@H](NC(=O)O[C@@H]1CC[C@@H](C1)c2[nH]nc(NC(=O)c3cnccn3)c2)C4CC4	A1CAH	(1r,3r)-3-{3-[(pyrazine-2-carbonyl)amino]-1h-pyrazol-5-yl}cyclopentyl [(1s)-1-cyclopropylethyl]carbamate
COc1ccc(CC(=O)Nc2cc([nH]n2)[C@H]3CC[C@H](C3)OC(=O)NC(C)C)cc1	A1CAI	(1r,3r)-3-{3-[2-(4-methoxyphenyl)acetamido]-1h-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CCC[C@@]34CCO[C@@H](C4)c5ccccc5OC	A1CAJ	(1s,5s,7s)-7-(2-methoxyphenyl)-8-oxaspiro[4.5]decan-1-yl {(2s,3r)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
NC1=Nc2n(cnc2C(=O)N1)[C@H]3O[C@H](CO[P](O)(O)=S)[C@@H](O)[C@@H]3F	A1CAK	2-amino-9-(2-deoxy-2-fluoro-5-o-thiophosphono-alpha-d-arabinofuranosyl)-1,9-dihydro-6h-purin-6-one
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)OCC#Cc2ccccc2)O[C@H]1N3C=CC(=O)NC3=O	A1CAL	1-(5-o-{(r)-hydroxy[(3-phenylprop-2-yn-1-yl)oxy]phosphoryl}-2-o-methyl-beta-l-arabinofuranosyl)pyrimidine-2,4(1h,3h)-dione
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)OCCCc2ccccc2)O[C@H]1N3C=CC(=O)NC3=O	A1CAM	1-{5-o-[(r)-hydroxy(3-phenylpropoxy)phosphoryl]-2-o-methyl-beta-l-arabinofuranosyl}pyrimidine-2,4(1h,3h)-dione
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	A1CAN	s-{(3r,5s,9s)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (3s,7r,11r)-3,7,11,15-tetramethylhexadecanethioate (non-preferred name)
NC1=NN(C(=O)C1)c2ccc(Oc3ccccc3)c(c2)[S](O)(=O)=O	A1CAO	(5m)-5-(3-amino-5-oxo-4,5-dihydro-1h-pyrazol-1-yl)-2-phenoxybenzene-1-sulfonic acid
FC(F)(F)[C@@H]1C[C@H](C1)N2C[C@H](C=N)N(C2=O)c3cncc4ccccc34	A1CAR	(4s)-4-(iminomethyl)-3-(isoquinolin-4-yl)-1-[(1s,3r)-3-(trifluoromethyl)cyclobutyl]imidazolidin-2-one
Fc1ccc(cc1C(=O)Nc2cncc3ccccc23)C(F)(F)F	A1CAS	2-fluoro-n-(isoquinolin-4-yl)-5-(trifluoromethyl)benzamide
[O-][N+](=O)c1ccc(\C=C/C=C2C(=O)NC(=O)NC2=O)cc1	A1CAU	(e)-5-(3-(4-nitrophenyl)allylidene)pyrimidine-2,4,6(1h,3h,5h)-trione
O=C1CC[C@H](N2Cc3c4OCC5(CCNCC5)c4ccc3C2=O)C(=O)N1	A1CAV	(3s)-3-(6-oxo-6,8-dihydro-2h,7h-spiro[furo[2,3-e]isoindole-3,4'-piperidin]-7-yl)piperidine-2,6-dione
O=C1NC(=O)N(C=C1)c2cnc3n2ccc4c3OCC45CCNCC5	A1CAW	(1p)-1-[(4s)-8h-spiro[furo[2,3-c]imidazo[1,2-a]pyridine-7,4'-piperidin]-3-yl]pyrimidine-2,4(1h,3h)-dione
CC(=O)N[C@@H]1[C@H](O)O[C@@H]([C@@H](O)[C@@H]1NC(C)=O)C(O)=O	A1CAY	2,3-diacetamido-2,3-dideoxy-beta-d-mannopyranuronic acid
CC(=O)N[C@@H]1[C@H](O)O[C@@H]([C@@H](OC(C)=O)[C@@H]1NC(C)=O)C(O)=O	A1CAZ	2,3-diacetamido-4-o-acetyl-2,3-dideoxy-beta-d-mannopyranuronic acid
CC(C)(O)c1ncc(cn1)c2nc3n4[C@@H]5C[N@](Cc4nc3cc2F)C(=O)c6ccccc56	A1CB0	(6r,13r,14r)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7h-6,14-methanopyrido[3',2':4,5]imidazo[1,2-b][2,5]benzodiazocin-5(14h)-one
CC(C)(O)c1ncc(cn1)c2ccc3nc4CCC[C@@H](n4c3c2)c5ccccc5	A1CB1	2-{5-[(1s,10s)-1-phenyl-1,2,3,4-tetrahydropyrido[1,2-a][1,3]benzimidazol-8-yl]pyrimidin-2-yl}propan-2-ol
CCc1ncc2ccccc2c1N3C(=O)Nc4ccc(cc4C3=O)C(F)(F)F	A1CB2	(3m)-3-(3-ethylisoquinolin-4-yl)-6-(trifluoromethyl)quinazoline-2,4(1h,3h)-dione
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	A1CB4	(2s,3r,4e)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-d-glycero-alpha-d-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-d-glycero-alpha-d-galacto-non-2-ulopyranonosyl-(2->3)-beta-d-galactopyranosyl-(1->4)-beta-d-glucopyranoside
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO	A1CB5	(2s)-2,3-dihydroxypropyl heptadecanoate
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	A1CB6	(2s,3r,4e)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-d-glycero-alpha-d-galacto-non-2-ulopyranonosyl-(2->3)-beta-d-galactopyranosyl-(1->4)-beta-d-glucopyranoside
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	A1CB7	(2s,3r,4e)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-d-glycero-alpha-d-galacto-non-2-ulopyranonosyl-(2->3)-[beta-d-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-d-galactopyranosyl-(1->4)]-beta-d-galactopyranosyl-(1->4)-beta-d-glucopyranoside
CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCO[P](O)(O)=O	A1CB8	(4s,8s,12r,16s,20s)-4,8,12,16,20-pentamethylheptacosyl dihydrogen phosphate
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	A1CB9	n-{(2s,3r)-1-[(4-o-beta-d-galactopyranosyl-beta-d-glucopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}tetracosanamide
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	A1CBA	methyl cholate
CC(C)OC(=O)CCn1cnc(n1)c2ccccc2	A1CBB	propan-2-yl 3-(3-phenyl-1h-1,2,4-triazol-1-yl)propanoate
CC(C)OC(=O)CCn1cnc(n1)c2cccc(Cl)c2	A1CBC	propan-2-yl 3-[3-(3-chlorophenyl)-1h-1,2,4-triazol-1-yl]propanoate
CC#CCOc1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)NN3CCCCC3)n2	A1CBD	3-(3-{3-[(but-2-yn-1-yl)oxy]-5-(trifluoromethyl)phenyl}-1h-1,2,4-triazol-1-yl)-n-(piperidin-1-yl)propanamide
CCC(=O)N1C[C@H]2[C@@H](C[C@@H]([C@H]2C1)c3cccc(Cl)c3)Oc4ccc(NC(C)=O)cc4	A1CBE	n-(4-{[(3as,4r,6s,6ar)-6-(3-chlorophenyl)-2-propanoyloctahydrocyclopenta[c]pyrrol-4-yl]oxy}phenyl)acetamide
O=C1CC[C@H](N2Cc3cc(ccc3C2=O)c4cc(CN5CCCC5)c6ccn(C7COC7)c6n4)C(=O)N1	A1CBG	(3s)-3-[(5m)-5-{1-(oxetan-3-yl)-4-[(pyrrolidin-1-yl)methyl]-1h-pyrrolo[2,3-b]pyridin-6-yl}-1-oxo-1,3-dihydro-2h-isoindol-2-yl]piperidine-2,6-dione
Cn1ccc2c(CN3CCCC3)cc(nc12)c4ccc5c(CN([C@H]6CCC(=O)NC6=O)C5=O)c4	A1CBH	(3s)-3-[(5m)-5-{1-methyl-4-[(pyrrolidin-1-yl)methyl]-1h-pyrrolo[2,3-b]pyridin-6-yl}-1-oxo-1,3-dihydro-2h-isoindol-2-yl]piperidine-2,6-dione
CC(=O)N1CCc2cc(ccc12)[N+]([O-])=O	A1CBI	1-[5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-2,3-dihydroindol-1-yl]ethanone
CC(C)N1CCN(CC1)Cc2ccccn2	A1CBJ	1-(propan-2-yl)-4-[(pyridin-2-yl)methyl]piperazine
CC(=O)N1CCc2ccc(cc12)[N+]([O-])=O	A1CBK	1-[6-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-2,3-dihydroindol-1-yl]ethanone
CC(C)N1CCN(CC1)Cc2ccccc2F	A1CBL	1-[(2-fluorophenyl)methyl]-4-(propan-2-yl)piperazine
Nc1ccc2n(CCO)cnc2c1	A1CBM	2-(5-amino-1h-1,3-benzimidazol-1-yl)ethan-1-ol
FC(F)(F)c1ccc2N(CC=N)C(=O)N(C(=O)c2c1)c3cncc4ccccc34	A1CBN	(3m)-1-[(2e)-2-iminoethyl]-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinazoline-2,4(1h,3h)-dione
FC(F)(F)c1ccc(cn1)N2C[C@H](C=N)N(C2=O)c3cncc4ccccc34	A1CBU	(4s)-4-(iminomethyl)-3-(isoquinolin-4-yl)-1-[6-(trifluoromethyl)pyridin-3-yl]imidazolidin-2-one
S1[Fe]S[Fe]12S[Fe]S2	A1CBX	1,3,5,7-tetrathia-2$l^{2},4$l^{4},6$l^{2}-triferraspiro[3.3]heptane
FC(F)(F)C1=CCC2=NC(=O)N(C(=O)C2=C1)c3cncc4ccccc34	A1CBY	(3m)-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinazoline-2,4(3h,8h)-dione
CC(C)(O)c1ncc(cn1)c2ccc3nc4C[N@]5C[C@@H](n4c3n2)c6c(OC(F)F)cccc6C5=O	A1CBZ	(6r,13r,14s)-1-(difluoromethoxy)-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7h-6,14-methanopyrido[3',2':4,5]imidazo[1,2-b][2,5]benzodiazocin-5(14h)-one
Fc1ccc(cc1)c2nc3ncccn3c2NC4CCCCC4	A1CC2	(4r)-n-cyclohexyl-2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-amine
Cc1cc(C)n2c(NC3CCCCC3)c(nc2n1)c4ccnc(Cl)c4	A1CC3	(2m,4s)-2-(2-chloropyridin-4-yl)-n-cyclohexyl-5,7-dimethylimidazo[1,2-a]pyrimidin-3-amine
Cc1cc(ccn1)c2ccc(CC(=O)Nc3ccc(cc3)c4cccnc4)cc2	A1CC5	2-[4-(2-methylpyridin-4-yl)phenyl]-n-[4-(pyridin-3-yl)phenyl]acetamide
CN1C(=O)N(C)c2ncn(CC(=O)Nc3ccc(nn3)c4ccccc4)c2C1=O	A1CC6	2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)-n-(6-phenylpyridazin-3-yl)acetamide
O[P](O)(=O)C=C	A1CC7	ethenylphosphonic acid
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)N4C=CC(=O)NC4=O	A1CC9	[[(2~{r},3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[(3~{s},4~{s},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate
Cc1cnccc1CN2C[C@H](CC2=O)c3cc(F)c(F)c(F)c3	A1CCA	(4r)-1-[(3-methylpyridin-4-yl)methyl]-4-(3,4,5-trifluorophenyl)pyrrolidin-2-one
O=C1NC[C@@H]2CN(CCN12)c3ncc(cn3)c4ccc5nc6C[N@]7C[C@@H](n6c5n4)c8ccccc8C7	A1CCE	(4s,8ar)-7-{5-[(6r,13r,14s)-5,14-dihydro-7h-6,14-methanopyrido[3',2':4,5]imidazo[1,2-b][2,5]benzodiazocin-11-yl]pyrimidin-2-yl}hexahydroimidazo[1,5-a]pyrazin-3(2h)-one
CN1C(=O)[C@@H](Cc2ccccn2)N(C3CCCC3)c4nc(Nc5sc(cn5)c6[nH]nnn6)ncc14	A1CCL	(7s)-8-cyclopentyl-5-methyl-7-[(pyridin-2-yl)methyl]-2-{[5-(1h-tetrazol-5-yl)-1,3-thiazol-2-yl]amino}-7,8-dihydropteridin-6(5h)-one
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)C[P](O)(=O)O[P](O)(=O)OCC4OC(C(O)C4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O	A1CCP	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[[[[(3~{s},4~{s},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]methyl]phosphinic acid
NN[C@@H](Cc1ccc(O)cc1)C(O)=O	A1CCQ	(2s)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoic acid
NN[C@@H](Cc1ccccc1)C(O)=O	A1CCR	(2s)-2-hydrazinyl-3-phenylpropanoic acid
NN[C@@H](CCCNC(N)=N)C(O)=O	A1CCS	(2s)-5-carbamimidamido-2-hydrazinylpentanoic acid
Fc1cc(F)c2C(=O)C=C(Nc2c1)c3cc(ccc3Cl)C#N	A1CCT	(3p)-4-chloro-3-(5,7-difluoro-4-oxo-1,4-dihydroquinolin-2-yl)benzonitrile
C[C@@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](F)[C@H](O)[C@@H]1O	A1CCU	gdp-2-deoxy-2-fluoro-beta-l-fucose
C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	A1CCV	6-deoxy-alpha-d-talopyranose
C[C@H]1O[C@H](O)[C@@H](OC(C)=O)[C@@H](O)[C@H]1O	A1CCW	2-o-acetyl-6-deoxy-alpha-d-talopyranose
COc1ccc(Nc2scc(n2)C(=O)N3CCc4ccccc4C3)cc1	A1CCX	(3,4-dihydroisoquinolin-2(1h)-yl)[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
CC(C)(C)c1ccc(cc1)[C@H](CN2C=CC=C(C2=O)C(F)(F)F)NC3Cc4ccccc4C3	A1CCY	1-{(2r)-2-(4-tert-butylphenyl)-2-[(2,3-dihydro-1h-inden-2-yl)amino]ethyl}-3-(trifluoromethyl)pyridin-2(1h)-one
CC(C)(C)c1ccc(cc1)[C@@H](CN2C=CC=C(C2=O)C(F)(F)F)NC3Cc4ccccc4C3	A1CCZ	1-{(2s)-2-(4-tert-butylphenyl)-2-[(2,3-dihydro-1h-inden-2-yl)amino]ethyl}-3-(trifluoromethyl)pyridin-2(1h)-one
Cc1oc(cc1)C(N)=O	A1CD0	5-methylfuran-2-carboxamide
Cc1sc(CCN)cc1	A1CD1	2-(5-methylthiophen-2-yl)ethan-1-amine
CCO[C@H]1C[C@H](O)C12CCNCC2	A1CD2	(1s,3s)-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
COc1cc(Cn2cccn2)cc3onc(N[S](=O)(=O)NC4CCCCC4)c13	A1CD3	n-cyclohexyl-n'-{4-methoxy-6-[(1h-pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl}sulfuric diamide
COc1cc(Cn2cccn2)cc(O)c1C(=N)N[S](=O)(=O)NC3CCCCC3	A1CD4	n-(cyclohexylsulfamoyl)-2-hydroxy-6-methoxy-4-[(1h-pyrazol-1-yl)methyl]benzene-1-carboximidamide
O/N=C/C(=O)NCCCN1CCC[C@@H](CCNC(=O)\C=N\O)C1	A1CD5	2-(hydroxyimino)-n-{2-[(3s)-1-(3-{[(2e)-2-(hydroxyimino)acetyl]amino}propyl)piperidin-3-yl]ethyl}acetamide
CCOC(=O)c1ccc2nc(sc2c1)c3cnn4cccnc34	A1CD6	ethyl 2-[(8s)-pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzothiazole-6-carboxylate
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NCCCc2ccc(OC)c(O)c2	A1CD7	advantame
O/N=C/C(=O)NCCCN1CCC[C@H](CCNC(=O)/C=N/O)C1	A1CDA	(2e)-2-(hydroxyimino)-n-{3-[(3r)-3-(2-{[(2e)-2-(hydroxyimino)acetyl]amino}ethyl)piperidin-1-yl]propyl}acetamide
O=C(NC[C@@H](c1occn1)c2ccccc2)C3=Nc4ccsc4[S](=O)(=O)N3	A1CDE	n-[(2s)-2-(1,3-oxazol-2-yl)-2-phenylethyl]-1,1-dioxo-1,2-dihydro-1lambda~6~-thieno[3,2-e][1,2,4]thiadiazine-3-carboxamide
CCOc1ccc(F)c(c1)C(=O)NN[S](=O)(=O)c2cccc(OCCO)c2	A1CDF	5-ethoxy-2-fluoro-n'-[3-(2-hydroxyethoxy)benzene-1-sulfonyl]benzohydrazide
Fc1cc(cc(c1)c2ccccn2)C(=O)NN[S](=O)(=O)c3sccc3F	A1CDG	(5p)-3-fluoro-n'-(3-fluorothiophene-2-sulfonyl)-5-(pyridin-2-yl)benzohydrazide
CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2sc3ccccc3c2	A1CDH	n'-(1-benzothiophene-2-sulfonyl)-5-ethoxy-2-fluoro-3-methylbenzohydrazide
CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccc3cc[nH]c3c2	A1CDI	5-ethoxy-2-fluoro-n'-(1h-indole-6-sulfonyl)-3-methylbenzohydrazide
COCc1cccc(c1)[S](=O)(=O)NNC(=O)c2cc(cc(C)c2F)c3ccccc3	A1CDJ	4-fluoro-n'-[3-(methoxymethyl)benzene-1-sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide
CCOc1cccc(OC)c1[S](=O)(=O)NC(=O)c2oc3cc(cc(F)c3c2)N4CCC4	A1CDK	6-(azetidin-1-yl)-n-(2-ethoxy-6-methoxybenzene-1-sulfonyl)-4-fluoro-1-benzofuran-2-carboxamide
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	A1CDL	n-{(2s,3r,4e)-1-[(4-o-beta-d-galactopyranosyl-beta-d-glucopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}octadecanamide
O=[S]1(=O)NCc2ccccc12	A1CDM	2,3-dihydro-1h-1lambda~6~,2-benzothiazole-1,1-dione
COc1cccc2CNCc12	A1CDN	4-methoxy-2,3-dihydro-1h-isoindole
CNC1Cc2ccccc2C1	A1CDO	n-methyl-2,3-dihydro-1h-inden-2-amine
Fc1ccccc1NC2CCNCC2	A1CDP	n-(2-fluorophenyl)piperidin-4-amine
O[C@@H]1CNC[C@@H]1Oc2ccccc2	A1CDQ	(3r,4s)-4-phenoxypyrrolidin-3-ol
CCn1ccc(CN)c1	A1CDR	1-(1-ethyl-1h-pyrrol-3-yl)methanamine
Nc1cc(nn1CCO)c2ccccc2	A1CDS	2-(5-amino-3-phenyl-1h-pyrazol-1-yl)ethan-1-ol
NCCNC(=O)c1sccc1	A1CDT	n-(2-aminoethyl)thiophene-2-carboxamide
NC(=O)[C@@H](O)Cc1ccccc1	A1CDU	(2s)-2-hydroxy-3-phenylpropanamide
NC(=O)c1cc(Br)cnc1N	A1CDV	2-amino-5-bromopyridine-3-carboxamide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3[C@H](O)CNC=Nc23	A1CDW	pentostatin 5'-phosphate
NCC[C@@H]1CCCC1(F)F	A1CDX	2-[(1s)-2,2-difluorocyclopentyl]ethan-1-amine
CNc1sc(C)nn1	A1CDY	n,5-dimethyl-1,3,4-thiadiazol-2-amine
CNCCc1ccc(cc1)C#N	A1CDZ	4-[2-(methylamino)ethyl]benzonitrile
CNC(=O)[C@@H](N)C1CCN(CC1)c2nccc3c2cccc3c4nc(c(Cl)cc4Cl)c5ccn(C)n5	A1CE0	(2s)-2-amino-2-(1-{(5m)-5-[3,5-dichloro-6-(1-methyl-1h-pyrazol-3-yl)pyridin-2-yl]isoquinolin-1-yl}piperidin-4-yl)-n-methylacetamide
CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	A1CE1	24s-hydroxycholesterol
NC(=O)c1[nH]c2ccccc2c1	A1CE5	1h-indole-2-carboxamide
ON(C\C=C\[P](O)(O)=O)C(=O)c1cc(Cl)cc(Cl)c1	A1CE6	[(1e)-3-(3,5-dichloro-n-hydroxybenzamido)prop-1-en-1-yl]phosphonic acid
Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl	A1CEA	canertinib
C[n+]1cnc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F)c12	A1CEB	[(2~{r},3~{r},4~{s},5~{r})-5-(6-azanyl-3-methyl-purin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
C[C@H]1CC\C(N1)=C2\C(=O)NC(=C2CC(=O)NCC(=O)c3csc(n3)C(=N)C(=O)c4csc(CNC(=O)CC5=C(C)NC(=O)\C5=C/6CC[C@H](C)N/6)n4)C	A1CEC	n-({4-[(2r)-2-amino-2-{4-[(2-{(4z)-2-methyl-4-[(5s)-5-methylpyrrolidin-2-ylidene]-5-oxo-4,5-dihydro-1h-pyrrol-3-yl}acetamido)acetyl]-1,3-thiazol-2-yl}acetyl]-1,3-thiazol-2-yl}methyl)-2-{(4z)-2-methyl-4-[(5s)-5-methylpyrrolidin-2-ylidene]-5-oxo-4,5-dihydro-1h-pyrrol-3-yl}acetamide
C[C@@H]1N([C@@H](Cc2ccccc12)C(=O)NCc3ccn4c(c3)ncc4N5CCC(=O)NC5=O)[S](=O)(=O)Cc6ccccc6Cl	A1CED	(1s,3s)-2-[(2-chlorophenyl)methanesulfonyl]-n-{[(4r)-3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl}-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CCOc1ccc2cccc([C@@H](C)N3CCC(CC3)[C@@H](CN)C(=O)NCC(=O)NC\C=C/C(F)(F)F)c2c1	A1CEE	(2s)-3-amino-2-{1-[(1r)-1-(7-ethoxynaphthalen-1-yl)ethyl]piperidin-4-yl}-n-(2-oxo-2-{[(2z)-4,4,4-trifluorobut-2-en-1-yl]amino}ethyl)propanamide
CC1(C)COC[C@@H](COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(N)=O)C(F)(F)F)O1	A1CEF	5-(4-{[(2r)-6,6-dimethyl-1,4-dioxan-2-yl]methoxy}phenyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
Oc1cc(ccc1NC(=O)Nc2ncccc2OCc3ccccc3)C#N	A1CEG	n-[3-(benzyloxy)pyridin-2-yl]-n'-(4-cyano-2-hydroxyphenyl)urea
O=C1CC[C@@H](N2Cc3cc(NC(=O)c4ccccc4)ccc3C2=O)C(=O)N1	A1CEH	n-{2-[(3r)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1h-isoindol-5-yl}benzamide
Brc1ccc(cc1)c2[nH]nnn2	A1CEI	5-(4-bromophenyl)-1h-tetrazole
Cc1cc2ccccc2cc1O	A1CEJ	3-methylnaphthalen-2-ol
O=C1CC[C@H](N2Cc3cc(NC(=O)c4ccccc4)ccc3C2=O)C(=O)N1	A1CEK	n-{2-[(3s)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1h-isoindol-5-yl}benzamide
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N4CCN(C)C[C@H]4C	A1CEL	4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl (2r)-2,4-dimethylpiperazine-1-carboxylate
NC(=O)C1=CC(=C(NC1=O)C(F)(F)F)c2ccc(CN3CCOCC3)cc2	A1CEM	5-{4-[(morpholin-4-yl)methyl]phenyl}-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
COC[C@@]1(C)COC[C@@H](COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(N)=O)C(F)(F)F)O1	A1CEO	5-(4-{[(2r,6s)-6-(methoxymethyl)-6-methyl-1,4-dioxan-2-yl]methoxy}phenyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
COc1ccc(cc1)N2Nc3c(cnc4cc(OC)ccc34)C2=O	A1CEP	7-methoxy-2-(4-methoxyphenyl)-1,2-dihydro-3h-pyrazolo[4,3-c]quinolin-3-one
COc1cnc(cc1c2cc(ccc2C(=O)Nc3sc(nn3)C#CC4CC4)C#CC5(O)CCOCC5)C(F)F	A1CEQ	(2p)-n-[5-(cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxypyridin-4-yl]-4-[(4-hydroxyoxan-4-yl)ethynyl]benzamide
COc1cnc(Cl)cc1c2cnccc2C(=O)Nc3sc(nn3)[C@H]4C[C@@H]4c5ccc(cc5)C#N	A1CER	(3m)-2'-chloro-n-{5-[(1s,2s)-2-(4-cyanophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl}-5'-methoxy[3,4'-bipyridine]-4-carboxamide
Sc1ccc2OCCOCCOCCOCCOCCOc2c1	A1CET	2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-thiol
FC(F)(F)c1ccc(NC(=O)CN2C3=C(C(=O)n4nc(nc24)N5CCOCC5)C6(CCN(CC6)C(=O)Cc7oc8ccccc8n7)OC3)c(Cl)c1	A1CEV	2-[(9r)-1'-[(1,3-benzoxazol-2-yl)acetyl]-2-(morpholin-4-yl)-8-oxo-5,8-dihydro-4h-spiro[furo[3,4-d][1,2,4]triazolo[1,5-a]pyrimidine-7,4'-piperidin]-4-yl]-n-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
C[C@H]1COC2(CCN(CC2)C(=O)c3ncnc(C)c3O)C4=C1N(CC(=O)Nc5ccc(cc5Cl)C(F)(F)F)c6nc(nn6C4=O)C7=CCOCC7	A1CEW	n-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(5'r,10'r)-2'-(3,6-dihydro-2h-pyran-4-yl)-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5'-methyl-9'-oxo-5',9'-dihydrospiro[piperidine-4,8'-pyrano[4,3-d][1,2,4]triazolo[1,5-a]pyrimidin]-4'(6'h)-yl]acetamide
Oc1cccnc1C(=O)N2CCC3(CC2)OCCC4=C3C(=O)n5nc(nc5N4CC(=O)Nc6ccc(cc6Cl)C(F)(F)F)N7CCOCC7	A1CEX	n-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10'r)-1-(3-hydroxypyridine-2-carbonyl)-2'-(morpholin-4-yl)-9'-oxo-5',9'-dihydrospiro[piperidine-4,8'-pyrano[4,3-d][1,2,4]triazolo[1,5-a]pyrimidin]-4'(6'h)-yl]acetamide
C[C@H]1CC2(CCN(CC2)C(=O)c3ncccc3O)C4=C1N(CC(=O)Nc5ccc(cc5Cl)C(F)(F)F)c6nc(nn6C4=O)N7CCOCC7	A1CEY	n-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(5s,9r)-1'-(3-hydroxypyridine-2-carbonyl)-5-methyl-2-(morpholin-4-yl)-8-oxo-5,8-dihydrospiro[cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidine-7,4'-piperidin]-4(6h)-yl]acetamide
Cc1ncnc(c1O)C(=O)N2CCC3(CC2)CCC4=C3C(=O)n5nc(nc5N4CC(=O)Nc6ccc(cc6Cl)C(F)(F)F)N7CCOCC7	A1CEZ	n-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(9r)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-(morpholin-4-yl)-8-oxo-5,8-dihydrospiro[cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidine-7,4'-piperidin]-4(6h)-yl]acetamide
C(Nc1ccccc1)c2c[nH]cn2	A1CF0	n-[(1h-imidazol-4-yl)methyl]aniline
OC(=O)[C@H](Nc1ccc2OC(=O)Nc2c1)c3ccccc3OCc4cc(ccc4Cl)c5ccccc5	A1CF1	(2r)-{2-[(4-chloro[1,1'-biphenyl]-3-yl)methoxy]phenyl}[(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)amino]acetic acid
CC(=O)N[C@@H]1[C@H](O)OC(=C[C@@H]1O)C(=O)NCC(O)=O	A1CF3	{[(2r,3s,4s)-3-acetamido-2,4-dihydroxy-3,4-dihydro-2h-pyran-6-carbonyl]amino}acetic acid (non-preferred name)
CC(=O)N[C@@H]1[C@H](O)O[C@H]([C@@H](O)[C@@H]1O)C(=O)NCC(O)=O	A1CF4	{[(2r,3s,4r,5s,6r)-5-acetamido-3,4,6-trihydroxyoxane-2-carbonyl]amino}acetic acid (non-preferred name)
COc1ccc(cc1)C(=O)C(O)(O)C(F)(F)F	A1CF5	3,3,3-trifluoro-2,2-dihydroxy-1-(4-methoxyphenyl)propan-1-one
OB1OCc2cc(F)ccc12	A1CF8	tavaborole
ON(C\C=C\[P](O)(O)=O)C(=O)c1ccc(Cl)cc1	A1CFA	[(1e)-3-(4-chloro-n-hydroxybenzamido)prop-1-en-1-yl]phosphonic acid
ON(C\C=C\[P](O)(O)=O)C(=O)c1cccc(Cl)c1	A1CFB	[(1e)-3-(3-chloro-n-hydroxybenzamido)prop-1-en-1-yl]phosphonic acid
C[S@@](=O)c1ccc(CN)cc1	A1CFC	1-{4-[(r)-methanesulfinyl]phenyl}methanamine
NCC(=O)N[C@@H]1CCOc2ccccc12	A1CFD	n-[(4r)-3,4-dihydro-2h-1-benzopyran-4-yl]glycinamide
COc1ccc(cc1)[C@H](N)c2nccn2C	A1CFE	(s)-1-(4-methoxyphenyl)-1-(1-methyl-1h-imidazol-2-yl)methanamine
NC(=O)NC1CCCCC1	A1CFF	n-cyclohexylurea
Fc1ccccc1CN2CC=NC(=O)C2	A1CFG	4-[(2-fluorophenyl)methyl]-4,5-dihydropyrazin-2(3h)-one
Oc1cc(cc2cc(NC(=O)c3ccccc3)ccc12)[S](O)(=O)=O	A1CFH	7-benzamido-4-hydroxynaphthalene-2-sulfonic acid
Oc1cc(cc2cc(Nc3ccccc3)ccc12)[S](O)(=O)=O	A1CFI	7-anilino-4-hydroxynaphthalene-2-sulfonic acid
O[S](=O)(=O)c1cccnc1Nc2c(Cl)cccc2Cl	A1CFJ	2-(2,6-dichloroanilino)pyridine-3-sulfonic acid
O[S](=O)(=O)c1nc2ccccc2n1Cc3ccccc3	A1CFK	1-benzyl-1h-1,3-benzimidazole-2-sulfonic acid
Cn1ccc(NCc2cn[nH]c2C)n1	A1CFM	1-methyl-n-[(5-methyl-1h-pyrazol-4-yl)methyl]-1h-pyrazol-3-amine
CN[C@H]1CC[C@@H](CC1)C(F)(F)F	A1CFR	(1r,4r)-n-methyl-4-(trifluoromethyl)cyclohexan-1-amine
C1NCC1c2[nH]ccn2	A1CFS	2-(azetidin-3-yl)-1h-imidazole
NCc1[nH]c(cn1)c2ccc(F)cc2	A1CFT	1-[5-(4-fluorophenyl)-1h-imidazol-2-yl]methanamine
CNCc1oc(cc1)C(=O)NC	A1CFV	n-methyl-5-[(methylamino)methyl]furan-2-carboxamide
Cc1sc(/C=C/N)cc1	A1CFW	(e)-2-(5-methylthiophen-2-yl)ethen-1-amine
Oc1cccc(CNc2ccccn2)c1	A1CFX	3-{[(pyridin-2-yl)amino]methyl}phenol
CCCc1nccc(N)n1	A1CFY	2-propylpyrimidin-4-amine
O=C1CN[C@H]2CCCC[C@H]2N1	A1CFZ	(4as,8ar)-octahydroquinoxalin-2(1h)-one
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)OCC[C@H](CO)CO[C@@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O	A1CG0	(2r)-2-(hydroxymethyl)-4-{[(10xi,13xi,22xi,25r)-5beta,14beta,17beta-spirostan-3beta-yl]oxy}butyl 4-o-alpha-d-glucopyranosyl-beta-d-glucopyranoside
C[C@H](C(O)=O)C1=NNC2=C(C(=O)NC(=N2)N)C1=O	A1CG3	(2s)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
CCN([C@H]1CCN(C1)C(=O)OC)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)c(c6ccc(F)c7sc(N)c(C#N)c67)c(cc25)C(F)(F)F	A1CG4	methyl (3s)-3-{[(7p)-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-{[(2r,4r,7as)-2-fluorotetrahydro-1h-pyrrolizin-7a(5h)-yl]methoxy}-6-(trifluoromethyl)quinazolin-4-yl](ethyl)amino}pyrrolidine-1-carboxylate
O=[P](c1ccccc1)(c2ccccc2)c3ccccc3	A1CG5	oxotri(phenyl)-lambda~5~-phosphane
CN1N=C(CNc2[nH]nnn2)C(=O)C3=C1N=C(N)NC3=O	A1CG7	7-amino-1-methyl-3-{[(1h-tetrazol-5-yl)amino]methyl}pyrimido[4,5-c]pyridazine-4,5(1h,6h)-dione
COc1cncc(c1)[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)C=N	A1CG8	(1r,2s,5s)-n-[(1s,2z)-2-imino-1-(5-methoxypyridin-3-yl)ethyl]-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Cc1ccccc1Nc2n3cccc(Br)c3nc2c4occc4	A1CG9	(4r)-8-bromo-2-(furan-2-yl)-n-(2-methylphenyl)imidazo[1,2-a]pyridin-3-amine
O=C(Nc1ccc2oc(nc2c1)c3ccccn3)/C=C/c4ccncc4	A1CGC	(2e)-3-(pyridin-4-yl)-n-[2-(pyridin-2-yl)-1,3-benzoxazol-5-yl]prop-2-enamide
Cc1cccnc1c2oc3ccc(NC(=O)\C=C/c4ccncc4)cc3n2	A1CGG	(2z)-n-[2-(3-methylpyridin-2-yl)-1,3-benzoxazol-5-yl]-3-(pyridin-4-yl)prop-2-enamide
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)OC[C@H]5O[C@H](C[C@@H]5O)n6cnc7C(=O)NC(=Nc67)N)O3	A1CGJ	2-amino-1-[(r)-{[(2r,3s,5r)-5-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(s)-{[(2r,3s,5r)-5-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1h-imidazol-3-ium (non-preferred name)
C[C@@H]1CCCN([C@@H]1C(O)=O)c2nc(ncc2F)c3cc(n(Cc4ccccc4F)n3)c5ccon5	A1CGK	(2s,3r)-1-{5-fluoro-2-[(5p)-1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1h-pyrazol-3-yl]pyrimidin-4-yl}-3-methylpiperidine-2-carboxylic acid
CCNC(=O)C1CNC1	A1CGN	n-ethylazetidine-3-carboxamide
CC(=O)Nc1cccnc1N	A1CGO	n-(2-aminopyridin-3-yl)acetamide
OC[C@H]1CNC[C@@H]1c2cscc2	A1CGP	[(3r,4s)-4-(thiophen-3-yl)pyrrolidin-3-yl]methanol
OC[C@@H]1CNC[C@H]1c2cscc2	A1CGQ	[(3s,4r)-4-(thiophen-3-yl)pyrrolidin-3-yl]methanol
C[S](=O)(=O)c1ccc(CNC(=O)NC[C@H]2CCOC2)cc1	A1CGR	n-{[4-(methanesulfonyl)phenyl]methyl}-n'-{[(3r)-oxolan-3-yl]methyl}urea
CCNCCOc1ccc(Cl)c(C)c1	A1CGS	2-(4-chloro-3-methylphenoxy)-n-ethylethan-1-amine
C[C@@H](NCCCF)c1cccc(c1)n2ccnc2	A1CGT	3-fluoro-n-{(1r)-1-[(3p)-3-(1h-imidazol-1-yl)phenyl]ethyl}propan-1-amine
CCNCCOc1ccc(OCc2ccccc2)cc1	A1CGV	2-[4-(benzyloxy)phenoxy]-n-ethylethan-1-amine
Clc1sc(CNc2cc3sncc3cc2Cl)nc1	A1CGW	5-chloro-n-[(5-chloro-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-6-amine
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C	A1CGZ	tigogenin
CN(C)C(=O)c1nccc(NC2=C(N[C@@H](c3nn(C)cc3C)C4(C)CCCC4)C(=O)C2=O)c1O	A1CH1	4-[(2-{[(r)-(1,4-dimethyl-1h-pyrazol-3-yl)(1-methylcyclopentyl)methyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]-3-hydroxy-n,n-dimethylpyridine-2-carboxamide
CN1N=C2C=C(C=CN2C1=O)N3CCOc4cc(ccc34)C(=O)N5CCC(F)(F)CC5	A1CH2	(4s)-7-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-4h-1,4-benzoxazin-4-yl]-2-methyl[1,2,4]triazolo[4,3-a]pyridin-3(2h)-one
O[C@H]1CCCc2cncn2[C@H]1c3ccc(cc3c4ccccc4)C#N	A1CH3	6-[(4r,5s,6s)-6-hydroxy-6,7,8,9-tetrahydro-5h-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile
COc1ccc(cc1)N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc3c[nH]c4ccc(O)cc34	A1CH4	3,5-difluoro-nalpha-[(5-hydroxy-1h-indol-3-yl)acetyl]-n-(4-methoxyphenyl)-n-methyl-l-phenylalaninamide
Oc1ccc2[nH]cc(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c4ncccc4c5ccc(Cl)cc5)c2c1	A1CH5	n-[(1s)-1-[3-(4-chlorophenyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1h-indol-3-yl)acetamide
NC(=O)c1cc(ccc1F)c2cccnc2[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn4nc(c5[C@H]6C[C@H]6C(F)(F)c45)C(F)(F)F	A1CH6	(5m)-5-{2-[(1s)-2-(3,5-difluorophenyl)-1-{2-[(3bs,4ar)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1h-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamido}ethyl]pyridin-3-yl}-2-fluorobenzamide
CN(C(=O)[C@H](Cc1cccnc1)NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)c4ccccc4	A1CH7	n-methyl-n-phenyl-3-(pyridin-3-yl)-n~2~-{[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1h-indazol-1-yl]acetyl}-l-alaninamide
N[C@@H](CCCNC(=N)NCC(F)(F)F)C(O)=O	A1CH8	n~5~-[n-(2,2,2-trifluoroethyl)carbamimidoyl]-l-ornithine
CN(C(=O)Cc1ccc(cc1)c2cc(F)ccc2F)c3sc(c(C)n3)[S@](C)(N)O	A1CHB	n-{5-[(r)-amino(hydroxy)(methyl)-lambda~4~-sulfanyl]-4-methyl-1,3-thiazol-2-yl}-2-(2',5'-difluoro[1,1'-biphenyl]-4-yl)-n-methylacetamide
CCC\C=C/C(=O)N[C@@H]([C@@H](C)c1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@H](CC)C(=O)N[C@@H](C)C(O)=O	A1CHD	n-[(2r,4s)-2-ethyl-4-({(betas)-n-[(2z)-hex-2-enoyl]-beta-methyl-l-phenylalanyl}amino)-6-methyl-3-oxoheptanoyl]-l-alanine
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@H]([C@H]3C=C[C@@H]2C3(F)F)[C@H]1C(=O)N[C@H](C[C@@H]4CCNC4=O)C=N	A1CHF	(1r,2r,3s,6s,7s)-4-[(2s)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-10,10-difluoro-n-{(1e,2r)-1-imino-3-[(3r)-2-oxo-3,4-dihydro-2h-pyrrol-3-yl]propan-2-yl}-4-azatricyclo[5.2.1.0~2,6~]decane-3-carboxamide (non-preferred name)
CC(C)([C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@H]3C[C@H](C=C3)[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N)C(F)(F)F	A1CHJ	(1r,2s,3s,6r,7s)-n-{(1z,2s)-1-imino-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-[(2s)-4,4,4-trifluoro-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3-carboxamide (non-preferred name)
CN(c1ccccc1C(=O)Nc2ccc(CC(=O)N3CCN(CC3)c4cc(Cl)cc(Cl)c4)cc2)[S](C)(=O)=O	A1CHL	n-(4-{2-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-oxoethyl}phenyl)-2-[(methanesulfonyl)(methyl)amino]benzamide
COCc1sc2nc(c(CN3C[C@@H](CCC(F)(F)F)CC3=O)n2n1)C(F)(F)F	A1CHN	(4s)-1-{[(4s)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one
Nc1ccc2cc(CCO)c(CC[C@H]3C[C@H]([C@H](O)[C@@H]3O)n4ccc5cncnc45)cc2n1	A1CHO	(1s,2r,3s,5r)-3-{2-[2-amino-6-(2-hydroxyethyl)quinolin-7-yl]ethyl}-5-(7h-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
O=C(N[C@H]1[C@@H](Cc2ccccc12)N3CCCC3)c4ccc(nc4)c5ccnc6[nH]ccc56	A1CHQ	(6m)-n-[(1r,2r)-2-(pyrrolidin-1-yl)-2,3-dihydro-1h-inden-1-yl]-6-(1h-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
CC[C@H](C)C[C@H](C)CCCCCCCCC(O)=O	A1CHR	(10r,12s)-10,12-dimethyltetradecanoic acid
NCCN[C@@H](N)[C@H](O)C[C@H](N)C(O)=O	A1CHS	(4r,5r)-5-amino-n~5~-(2-aminoethyl)-4-hydroxy-l-ornithine
N[C@@H]([C@H](O)[C@@H](O)c1ccc(O)cc1)C(O)=O	A1CHT	(4s)-4-hydroxy-4-(4-hydroxyphenyl)-l-threonine
NCC[C@@H](O)[C@H](N)C(O)=O	A1CHU	(3r)-3-hydroxy-l-ornithine
COCCCNC(=O)/C=C/c1[nH]cc(C(=O)N[C@@H](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F	A1CI0	(4p)-n-[(1s)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1e)-3-[(3-methoxypropyl)amino]-3-oxoprop-1-en-1-yl}-1h-pyrrole-3-carboxamide
CCc1ccccc1c2cc(O)c(O)c(n2)C(O)=O	A1CI3	(6m)-6-(2-ethylphenyl)-3,4-dihydroxypyridine-2-carboxylic acid
CSc1ccccc1C2=CC(=O)C(=C(N2)C(O)=O)O	A1CI4	(6m)-3-hydroxy-6-[2-(methylsulfanyl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid
OC(=O)C1=C(O)C(=O)C=C(N1)c2ccccc2Oc3ccccc3	A1CI5	(6m)-3-hydroxy-4-oxo-6-(2-phenoxyphenyl)-1,4-dihydropyridine-2-carboxylic acid
C#Cc1cccc(Nc2ncnc3cc4OCCOCCOCCOc4cc23)c1	A1CI6	icotinib
CCCSC1=Nc2[nH]ncc2C(=O)N1	A1CI7	6-(propylsulfanyl)-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
O=C1C[C@@H](SC(=O)N1)c2ccccc2	A1CI8	(6r)-6-phenyl-1,3-thiazinane-2,4-dione
CC(C)c1ccc(NC(=O)c2cnccn2)cc1	A1CI9	n-[4-(propan-2-yl)phenyl]pyrazine-2-carboxamide
CC(C)n1c(C)nc2c(F)cc(cc12)c3nc(N[C@@H]4CCN(C[C@H]4O)[S](C)(=O)=O)ncc3F	A1CIF	(3r,4r)-4-({(4m)-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1h-1,3-benzimidazol-6-yl]pyrimidin-2-yl}amino)-1-(methanesulfonyl)piperidin-3-ol
Cc1c(F)c(N)cc(c2c(Cl)cc3c(ncc4OC[C@H]5CN(CCN5c34)C(=O)C=C)c2F)c1C(F)(F)F	A1CII	1-[(4ar,10p,13r)-10-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-chloro-9-fluoro-1,2,4a,5-tetrahydropyrazino[1',2':4,5][1,4]oxazino[2,3-c]quinolin-3(4h)-yl]prop-2-en-1-one
CC(=C)[C@@H](N)C(O)=O	A1CIL	(2r)-2-amino-3-methylbut-3-enoic acid
FC(F)(F)c1ccc2nc(NC(=O)NCc3[nH]cc(n3)c4ccc(Br)cc4)sc2c1	A1CIO	n-{[4-(4-bromophenyl)-1h-imidazol-2-yl]methyl}-n'-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
Cc1cccc2c(Nc3ccncc3)cccc12	A1CIU	n-(5-methylnaphthalen-1-yl)pyridin-4-amine
NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c4ccccc4)c5ccccc5	A1CIW	darifenacin
Oc1cccc(CNCc2ccn(n2)c3cccc(Cl)c3)c1	A1CIX	3-[({[(1p)-1-(3-chlorophenyl)-1h-pyrazol-3-yl]methyl}amino)methyl]phenol
Cn1ccc2ccc(cc12)C3=CCCNC3	A1CIZ	(6m)-1-methyl-6-(1,2,5,6-tetrahydropyridin-3-yl)-1h-indole
OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Cl)cc3	A1CJ0	(3s)-3-(4-chlorophenyl)-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccccn3	A1CJ1	(3s)-3-(pyridin-2-yl)-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
Cc1ccc(cc1)[C@H](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23	A1CJ3	(3s)-3-(4-methylphenyl)-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
C[C@](CC(O)=O)(NC(=O)c1ncnc2[nH]ccc12)c3ccccc3	A1CJ4	(3r)-3-phenyl-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid
OC(=O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c3cccc(F)c3	A1CJ5	(3r)-3-(3-fluorophenyl)-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
Cc1ccccc1[C@H](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23	A1CJ6	(3s)-3-(2-methylphenyl)-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3Cl	A1CJ7	(3s)-3-(2-chlorophenyl)-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3cccnc3	A1CJ8	(3s)-3-(pyridin-3-yl)-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3	A1CJB	(3s)-3-(4-bromophenyl)-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
Cc1nc2[nH]ccc2c(n1)C(=O)N[C@@H](CC(O)=O)c3ccc(Br)cc3	A1CJC	(3s)-3-(4-bromophenyl)-3-[(2-methyl-7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
Cc1nc2[nH]ccc2c(n1)C(=O)N[C@H](CC(O)=O)c3ccc(Br)cc3	A1CJD	(3r)-3-(4-bromophenyl)-3-[(2-methyl-7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
Cc1c[nH]c2ncnc(C(=O)N[C@H](CC(O)=O)c3ccc(Br)cc3)c12	A1CJE	(3r)-3-(4-bromophenyl)-3-[(5-methyl-7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
Cc1c[nH]c2ncnc(C(=O)N[C@@H](CC(O)=O)c3ccc(Br)cc3)c12	A1CJF	(3s)-3-(4-bromophenyl)-3-[(5-methyl-7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
CCCCCC(=O)O[C@]1(CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C)C(C)=O	A1CJG	[(8~{r},9~{r},10~{s},13~{r},14~{r},17~{s})-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1~{h}-cyclopenta[a]phenanthren-17-yl] hexanoate
Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(O)=O	A1CJH	3-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}prop-2-ynoic acid
CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)OC(=O)[C@H](N)C(O)=O	A1CJI	o-[(r)-hydroxy{(3r)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutoxy}phosphoryl]-3-oxo-l-serine
CC[C@@H](O)CNC(=O)C#Cc1cccc(NC(=O)c2cc(C)on2)c1	A1CJJ	n-[3-(3-{[(2r)-2-hydroxybutyl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@H](CO)c3ccccc3	A1CJK	n-[3-(3-{[(1s)-2-hydroxy-1-phenylethyl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)NC[C@@H](O)CO	A1CJL	n-[3-(3-{[(2r)-2,3-dihydroxypropyl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@H](CO)Cc3c[nH]cn3	A1CJM	n-[3-(3-{[(2s)-1-hydroxy-3-(1h-imidazol-4-yl)propan-2-yl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@H](CO)Cc3ccccc3	A1CJN	n-[3-(3-{[(2s)-1-hydroxy-3-phenylpropan-2-yl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
COC(=O)Cc1c(F)cc(C[C@@H](CO)NC(=O)C#Cc2cccc(NC(=O)c3cc(C)on3)c2)cc1F	A1CJO	methyl {2,6-difluoro-4-[(2s)-3-hydroxy-2-(3-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}prop-2-ynamido)propyl]phenyl}acetate
COC(=O)Cc1ccc(C[C@@H](CO)NC(=O)C#Cc2cccc(NC(=O)c3cc(C)on3)c2)cc1Cl	A1CJP	methyl {2-chloro-4-[(2s)-3-hydroxy-2-(3-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}prop-2-ynamido)propyl]phenyl}acetate
Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@H](CO)Cc3ccc(OCc4ccccc4)c(F)c3	A1CJQ	n-{3-[3-({(2s)-1-[4-(benzyloxy)-3-fluorophenyl]-3-hydroxypropan-2-yl}amino)-3-oxoprop-1-yn-1-yl]phenyl}-5-methyl-1,2-oxazole-3-carboxamide
OC(=O)C[C@H](NC(=O)c1ncnc2[nH]cnc12)c3ccc(Br)cc3	A1CJR	(3s)-3-(4-bromophenyl)-3-[(9h-purine-6-carbonyl)amino]propanoic acid
OC(=O)C[C@@H](NC(=O)c1ncnc2[nH]cnc12)c3ccc(Br)cc3	A1CJS	(3r)-3-(4-bromophenyl)-3-[(9h-purine-6-carbonyl)amino]propanoic acid
Cc1cc(Br)ccc1[C@@H](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23	A1CJT	(3r)-3-(4-bromo-2-methylphenyl)-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
OC(=O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc(O)cc3	A1CJV	(3r)-3-(4-hydroxyphenyl)-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc(O)cc3	A1CJW	(3s)-3-(4-hydroxyphenyl)-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
C[C@H]([C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3)C(O)=O	A1CJX	(2r,3s)-2-methyl-3-phenyl-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
C[C@@H]([C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3)C(O)=O	A1CJY	(2s,3r)-2-methyl-3-phenyl-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
Cc1cccc(c1)[C@@H](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23	A1CJZ	(3r)-3-(3-methylphenyl)-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
CN(C)c1sc(cc1)c2ccc(cc2)\C(C)=C\C=O	A1CK0	(2e)-3-{4-[5-(dimethylamino)thiophen-2-yl]phenyl}but-2-enal
CN(C)c1ccc(cc1)c2ccc(cc2)\C(C)=C\C=O	A1CK1	(2e)-3-[4'-(dimethylamino)[1,1'-biphenyl]-4-yl]but-2-enal
CC(C)[C@@H](Sc1cc(Cl)c(Cl)cc1Cl)C(O)=O	A1CK4	(2r)-3-methyl-2-[(2,4,5-trichlorophenyl)sulfanyl]butanoic acid
OC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12	A1CK6	5-[(3ar,4r,6as)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CC(C)(N)CC(O)=O	A1CK7	3-amino-3-methylbutanoic acid
OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc(F)cc3	A1CKA	(3s)-3-(4-fluorophenyl)-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
OC(=O)C[C@H](NC(=O)c1ncnc2[nH]cnc12)c3ccccc3	A1CKB	(3s)-3-phenyl-3-[(9h-purine-6-carbonyl)amino]propanoic acid
OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3cccc(Cl)c3	A1CKC	(3s)-3-(3-chlorophenyl)-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
OC(=O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3F	A1CKD	(3r)-3-(2-fluorophenyl)-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
Cc1c[nH]c2ncnc(C(=O)N[C@@H](CC(O)=O)c3ccccc3)c12	A1CKE	(3s)-3-[(5-methyl-7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]-3-phenylpropanoic acid
Cc1nc2[nH]ccc2c(n1)C(=O)N[C@@H](CC(O)=O)c3ccccc3	A1CKF	(3s)-3-[(2-methyl-7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]-3-phenylpropanoic acid
OC(=O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c3cccc(O)c3	A1CKH	(3r)-3-(3-hydroxyphenyl)-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3cccc(O)c3	A1CKI	(3s)-3-(3-hydroxyphenyl)-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
O[C@H]([C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3)C(O)=O	A1CKJ	(2r,3s)-2-hydroxy-3-phenyl-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
OC(=O)C[C@H](NC(=O)c1nc(Cl)nc2[nH]ccc12)c3ccccc3	A1CKK	(3s)-3-[(2-chloro-7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]-3-phenylpropanoic acid
OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3	A1CKL	(3s)-3-phenyl-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
CC[C@@H](N1C=Nc2sc(C)c(c3ccccc3)c2C1=O)C(O)=O	A1CKM	(2r)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4h)-yl)butanoic acid
Cc1ccc(S[C@H](CCCCSc2ccc(Cl)cc2)C(O)=O)cc1	A1CKN	(2r)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid
CC(C)Nc1cc(ncc1c2cn(nn2)C3CCOCC3)c4ccc5cc(cnn45)C#N	A1CKP	(7p,8s)-7-{(5m)-5-[1-(oxan-4-yl)-1h-1,2,3-triazol-4-yl]-4-[(propan-2-yl)amino]pyridin-2-yl}pyrrolo[1,2-b]pyridazine-3-carbonitrile
CC(C)Nc1cc(ncc1c2sc(nn2)[C@@H]3CC[C@H](CC3)NC(C)=O)c4ccc5cc(cnn45)C#N	A1CKQ	n-[(1r,4r)-4-(5-{(6p)-6-[(8r)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)cyclohexyl]acetamide
Oc1cc(O)cc(OC2CCCC2)c1	A1CKR	5-(cyclopentyloxy)benzene-1,3-diol
CC(C)Nc1cc(ncc1c2sc(nn2)N3C[C@H]4CC[C@@H](C3)[C@@H]4NC(C)=O)c5ccc6cc(cnn56)C#N	A1CKS	n-[(1r,5s,8r)-3-(5-{(6p)-6-[(8s)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]acetamide
CN(C)c1sc(cc1)C(/C)=C/C=O	A1CKU	(2e)-3-[5-(dimethylamino)thiophen-2-yl]but-2-enal
C\C(=C/C=O)c1sc(cc1)c2ccc(cc2)N3CCC3	A1CKV	(2e)-3-{5-[4-(azetidin-1-yl)phenyl]thiophen-2-yl}but-2-enal
COc1ccc(cc1)c2sc(cc2)\C(C)=C\C=O	A1CKW	(2e)-3-[5-(4-methoxyphenyl)thiophen-2-yl]but-2-enal
C\C(=C/C=O)c1sc(cc1)c2ccccc2	A1CKX	(2e)-3-(5-phenylthiophen-2-yl)but-2-enal
CN(C)c1ccc(cc1)c2sc(cc2)\C(=C/C=O)C(F)(F)F	A1CKY	(2z)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}-4,4,4-trifluorobut-2-enal
CN(C)c1sc(cc1)c2sc(cc2)\C(C)=C\C=O	A1CKZ	(2e)-3-[5'-(dimethylamino)[2,2'-bithiophen]-5-yl]but-2-enal
OC(=O)C1=C(CCC1)c2ccc3nccnc3c2	A1CL0	(2m)-2-(quinoxalin-6-yl)cyclopent-1-ene-1-carboxylic acid
OC(=O)c1cccc(c1)N2CCCC2=O	A1CL1	3-(2-oxopyrrolidin-1-yl)benzoic acid
COCCn1c(cc2cc(C)cc(N3C[C@@H](C)n4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)nn(C)c7C)c12)C(O)=O	A1CL3	7-[(4r,5s,6p)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1h-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1h)-yl]-1-(2-methoxyethyl)-5-methyl-1h-indole-2-carboxylic acid
OC(=O)C1=C(CCC1)c2ccc3ncccc3c2	A1CL4	(2p)-2-(quinolin-6-yl)cyclopent-1-ene-1-carboxylic acid
OC(=O)[C@@H]1CCC[C@H]1c2ccc3nccnc3c2	A1CL5	(1r,2r)-2-(quinoxalin-6-yl)cyclopentane-1-carboxylic acid
COc1cc2[N@@]3C[C@@H](C)n4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c7cn(C)nc7COCCCn8c(cc(c1OC)c28)C(O)=O)c46	A1CL6	(2s,4r,5s,12p,23r)-11-chloro-7-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-27,28-dimethoxy-4,15-dimethyl-32-oxo-19-oxa-2,5,15,16,23-pentaazaheptacyclo[21.6.1.1~2,6~.1~5,8~.0~12,31~.0~13,17~.0~26,30~]dotriaconta-1(30),6,8(31),9,11,13,16,24,26,28-decaene-24-carboxylic acid (non-preferred name)
Nc1sc2cc(ccc2n1)[C@@H]3CCC[C@H]3C(O)=O	A1CL7	(1r,2r)-2-(2-amino-1,3-benzothiazol-6-yl)cyclopentane-1-carboxylic acid
NC(=O)Nc1sc2cc(ccc2n1)C3=C(CCC3)C(O)=O	A1CL8	(2p)-2-(2-carbamamido-1,3-benzothiazol-6-yl)cyclopent-1-ene-1-carboxylic acid
OC(=O)[C@@H]1CCC[C@H]1c2ccc3ncccc3c2	A1CL9	(1r,2r)-2-(quinolin-6-yl)cyclopentane-1-carboxylic acid
Cc1ccc2C(=O)CC3(CCN(CC3)Cc4ccccn4)Oc2c1C	A1CLD	7,8-dimethyl-1'-[(pyridin-2-yl)methyl]spiro[[1]benzopyran-2,4'-piperidin]-4(3h)-one
CN1CCC2(CC1)CC(=O)c3ccccc3O2	A1CLE	1'-methylspiro[[1]benzopyran-2,4'-piperidin]-4(3h)-one
CN1CCC2(CC1)CC(=O)c3ccc4ccccc4c3O2	A1CLF	1'-methylspiro[naphtho[1,2-b]pyran-2,4'-piperidin]-4(3h)-one
OCc1ccc(cc1)C#N	A1CLG	4-(hydroxymethyl)benzonitrile
N[C@H](Cc1cn(Cc2ccccc2)c3ccccc13)C(O)=O	A1CLH	1-benzyl-d-tryptophan
CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2C[C@@H](C)N(CC=C)C[C@@H]2C)c3cccc(OC)c3	A1CLI	4-[(r)-[(2s,5r)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-methoxyphenyl)methyl]-n,n-diethylbenzamide
Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC6CC6	A1CLJ	17-(cyclopropylmethyl)-3,14-dihydroxy-5alpha-4,5-epoxymorphinan-6-one
CN1CCN(CC1)c2ccc(CN3CCC4(CC3)CCc5ccc(c(C)c5O4)c6ccnc(C)c6)nc2	A1CLL	(7m)-8-methyl-1'-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]methyl}-7-(2-methylpyridin-4-yl)-3,4-dihydrospiro[[1]benzopyran-2,4'-piperidine]
Cc1cc(ccn1)c2ccc3C(=O)CC4(CCN(CC4)Cc5ccccn5)Oc3c2C	A1CLN	(7m)-8-methyl-7-(2-methylpyridin-4-yl)-1'-[(pyridin-2-yl)methyl]spiro[[1]benzopyran-2,4'-piperidin]-4(3h)-one
Cc1cc(ccn1)c2ccc3CCC4(CCN(CC4)Cc5cccc(n5)c6[nH]ncc6)Oc3c2C	A1CLO	(7m)-8-methyl-7-(2-methylpyridin-4-yl)-1'-{[(6p)-6-(1h-pyrazol-5-yl)pyridin-2-yl]methyl}-3,4-dihydrospiro[[1]benzopyran-2,4'-piperidine]
CN1CCN(CC1)c2cccc(CN3CCC4(CC3)CCc5ccc(c(C)c5O4)c6ccnc(C)c6)n2	A1CLP	(7m)-8-methyl-1'-{[6-(4-methylpiperazin-1-yl)pyridin-2-yl]methyl}-7-(2-methylpyridin-4-yl)-3,4-dihydrospiro[[1]benzopyran-2,4'-piperidine]
OC(=O)[C@@H]1CCC[C@@H]1c2cccc3[nH]ncc23	A1CLR	(1r,2s)-2-(1h-indazol-4-yl)cyclopentane-1-carboxylic acid
OC(=O)[C@@H]1CCC[C@@H]1c2ccc3cnccc3c2	A1CLS	(1r,2s)-2-(isoquinolin-6-yl)cyclopentane-1-carboxylic acid
Cn1cnc2ccc(cc12)[C@H]3CCC[C@H]3C(O)=O	A1CLT	(1r,2s)-2-(1-methyl-1h-1,3-benzimidazol-6-yl)cyclopentane-1-carboxylic acid
OC(=O)[C@@H]1CCC[C@@H]1c2ccc3ocnc3c2	A1CLU	(1r,2s)-2-(1,3-benzoxazol-5-yl)cyclopentane-1-carboxylic acid
OC(=O)[C@@H]1CCC[C@H]1c2ccc3cnccc3c2	A1CLV	(1r,2r)-2-(isoquinolin-6-yl)cyclopentane-1-carboxylic acid
OC(=O)[C@@H]1CCC[C@H]1c2ccc3ncsc3c2	A1CLW	(1r,2r)-2-(1,3-benzothiazol-6-yl)cyclopentane-1-carboxylic acid
OC(=O)C1=C(CCC1)c2ccc3ncsc3c2	A1CLX	(2p)-2-(1,3-benzothiazol-6-yl)cyclopent-1-ene-1-carboxylic acid
Fc1ccc(NC(=O)c2sccc2)cc1	A1CLY	n-(4-fluorophenyl)thiophene-2-carboxamide
OC(=O)C1=C(CCC1)c2ccc3cnccc3c2	A1CLZ	(2p)-2-(isoquinolin-6-yl)cyclopent-1-ene-1-carboxylic acid
Cn1ncc2c(N)nc3ccc(cc3c12)C(=O)N(Cc4ccc(cn4)C(F)(F)F)N5CCCCC5=O	A1CM0	4-amino-1-methyl-n-(2-oxopiperidin-1-yl)-n-{[5-(trifluoromethyl)pyridin-2-yl]methyl}-1h-pyrazolo[4,3-c]quinoline-8-carboxamide
NC(=O)c1c[nH]c2ncnc(N[C@@H]3CCCC=C3Br)c12	A1CM4	4-{[(1r)-2-bromocyclohex-2-en-1-yl]amino}-7h-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CCC(CC)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@@H](C)O	A1CM5	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-1-(3,5-difluorophenyl)-4-[(2-ethylbutyl){4-[(1r)-1-hydroxyethyl]benzene-1-sulfonyl}amino]-3-hydroxybutan-2-yl}carbamate
CCC(CC)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@H](C)O	A1CM6	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-1-(3,5-difluorophenyl)-4-[(2-ethylbutyl){4-[(1s)-1-hydroxyethyl]benzene-1-sulfonyl}amino]-3-hydroxybutan-2-yl}carbamate
Cn1nc([C@H]2CCC(=O)NC2=O)c3ccc(cc13)N4CCC(CC4)N(C)c5ncc(Cl)c(Nc6ccc7N(C)C(=O)N(CCC(C)(C)O)c7c6)n5	A1CM7	(3r)-3-(6-{4-[(5-chloro-4-{[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxo-2,3-dihydro-1h-1,3-benzimidazol-5-yl]amino}pyrimidin-2-yl)(methyl)amino]piperidin-1-yl}-1-methyl-1h-indazol-3-yl)piperidine-2,6-dione
OC(=O)[C@@H]1CCC[C@H]1c2ccc3cccnc3c2	A1CMA	(1r,2r)-2-(quinolin-7-yl)cyclopentane-1-carboxylic acid
Nc1sc2cc(ccc2n1)C3=C(CCC3)C(O)=O	A1CMB	(2p)-2-(2-amino-1,3-benzothiazol-6-yl)cyclopent-1-ene-1-carboxylic acid
CNc1sc2cc(ccc2n1)C3=C(CCC3)C(O)=O	A1CMC	(2p)-2-[2-(methylamino)-1,3-benzothiazol-6-yl]cyclopent-1-ene-1-carboxylic acid
CCNc1sc2cc(ccc2n1)C3=C(CCC3)C(O)=O	A1CMD	(2p)-2-[2-(ethylamino)-1,3-benzothiazol-6-yl]cyclopent-1-ene-1-carboxylic acid
OC(=O)C1=C(CCC1)c2ccc3cccnc3c2	A1CME	(2p)-2-(quinolin-7-yl)cyclopent-1-ene-1-carboxylic acid
COCCOCCn1nc(C)c2c1CSCc3cc(CCc4cc(OCCCn5c6ccc(Cl)c2c6c(C)c5C(O)=O)c7ccc(F)cc7c4)n(C)n3	A1CMG	17-chloranyl-33-fluoranyl-12-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid
Cn1nc2CSCc3cc(CCc4cc(OCCCn5c6ccc(Cl)c(c2c1C)c6c(C)c5C(O)=O)c7ccc(F)cc7c4)n(C)n3	A1CMH	17-chloranyl-33-fluoranyl-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid
Cn1nc2CSCc3cc(CSc4cc(OCCCn5c6ccc(Cl)c(c2c1C)c6c(C)c5C(O)=O)c7ccccc7c4)n(C)n3	A1CMI	17-chloranyl-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid
CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4	A1CMV	4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-n,n-dimethyl-2,2-diphenylbutanamide
C[C@@H](N(Cc1ccc(cn1)C(F)(F)F)C(=O)c2ccc3nc(N)c4cnn(C)c4c3c2)c5ncccn5	A1CMW	4-amino-1-methyl-n-[(1r)-1-(pyrimidin-2-yl)ethyl]-n-{[5-(trifluoromethyl)pyridin-2-yl]methyl}-1h-pyrazolo[4,3-c]quinoline-8-carboxamide
CC(C)(C)N1C(=O)c2ccc(cc2C1=O)C(O)=O	A1CMX	2-tert-butyl-1,3-dioxo-2,3-dihydro-1h-isoindole-5-carboxylic acid
CC(C)(C)N1N=CC(=C(Cl)C1=O)Cl	A1CMY	2-tert-butyl-4,5-dichloropyridazin-3(2h)-one
Cn1ncc2c(N)nc3ccc(cc3c12)C(=O)N(Cc4ccc(cn4)C(F)(F)F)N(C)C(=O)C5CC5	A1CMZ	4-amino-n'-(cyclopropanecarbonyl)-n',1-dimethyl-n-{[5-(trifluoromethyl)pyridin-2-yl]methyl}-1h-pyrazolo[4,3-c]quinoline-8-carbohydrazide
Cc1cc(Br)ccc1[C@H](N2CCn3c(CNC(=O)CCCCCCCCCCCCNc4ccc(cc4)[C@H]5CCC(=O)NC5=O)cnc3C2)C(N)=O	A1CN1	n-({(4r)-7-[(1s)-2-amino-1-(4-bromo-2-methylphenyl)-2-oxoethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl}methyl)-13-{4-[(3r)-2,6-dioxopiperidin-3-yl]anilino}tridecanamide
CN(C)CCc1cc(F)c(F)c(OCc2cc(C)cc(N)n2)c1	A1CN2	6-({5-[2-(dimethylamino)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine
CNCCc1cc(F)c(F)c(OCc2cc(C)cc(N)n2)c1	A1CN3	6-({2,3-difluoro-5-[2-(methylamino)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine
CCN(C)CCc1cc(F)c(F)c(OCc2cc(C)cc(N)n2)c1	A1CN4	6-[(5-{2-[ethyl(methyl)amino]ethyl}-2,3-difluorophenoxy)methyl]-4-methylpyridin-2-amine
Cc1cc(N)nc(COc2cc(CCN3CCC3)cc(F)c2F)c1	A1CN5	6-({5-[2-(azetidin-1-yl)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine
Cc1cc(N)nc(COc2cc(CCN3CCCCC3)cc(F)c2F)c1	A1CN6	6-({2,3-difluoro-5-[2-(piperidin-1-yl)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine
Cc1cc(N)nc(COc2cc(CCN3CC(F)C3)cc(F)c2F)c1	A1CN7	6-({2,3-difluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine
Cc1cc(N)nc(COc2cc(CCN3CCC(F)CC3)cc(F)c2F)c1	A1CN8	6-({2,3-difluoro-5-[2-(4-fluoropiperidin-1-yl)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine
Cc1cc(N)nc(COc2cc(CCN3CCC(F)(F)CC3)cc(F)c2F)c1	A1CN9	6-({5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine
Fc1c(Br)cccc1Nc2ncnc3cc4OCCOc4cc23	A1CNG	n-(3-bromo-2-fluorophenyl)-7,8-dihydro[1,4]dioxino[2,3-g]quinazolin-4-amine
CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5[C@@H](O)CCc5c4	A1CNI	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1s)-1-hydroxy-2,3-dihydro-1h-indene-5-sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate
CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5[C@H](O)CCc5c4	A1CNJ	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1r)-1-hydroxy-2,3-dihydro-1h-indene-5-sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate
CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@@H](C)O	A1CNK	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-1-(3,5-difluorophenyl)-3-hydroxy-4-[{4-[(1r)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butan-2-yl}carbamate
C[C@]1(CO[P](O)(O)=O)O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	A1CNL	9-{(4xi)-5-deoxy-4-[(phosphonooxy)methyl]-alpha-l-lyxofuranosyl}-9h-purin-6-amine
C[C@]1(CO[P](O)(O)=O)O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O	A1CNM	1-{(4xi)-5-deoxy-4-[(phosphonooxy)methyl]-alpha-l-lyxofuranosyl}pyrimidine-2,4(1h,3h)-dione
CCC(CC)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5[C@@H](O)CCc5c4	A1CNO	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-1-(3,5-difluorophenyl)-4-{(2-ethylbutyl)[(1s)-1-hydroxy-2,3-dihydro-1h-indene-5-sulfonyl]amino}-3-hydroxybutan-2-yl]carbamate
OC1(CCN(CC1)Cc2ccccc2)c3ccc4C(=O)N(Cc4c3)[C@H]5CCC(=O)NC5=O	A1CNP	(3s)-3-[5-(1-benzyl-4-hydroxypiperidin-4-yl)-1-oxo-1,3-dihydro-2h-isoindol-2-yl]piperidine-2,6-dione
NC(=O)[C@@H](N1CCc2cncnc2C1)c3ccc(Br)cc3	A1CNQ	(2s)-2-(4-bromophenyl)-2-(5,8-dihydropyrido[3,4-d]pyrimidin-7(6h)-yl)acetamide
CC1=CN([C@@H]2OC[C@H](CO[P](O)(O)=O)[C@H]2O)C(=O)NC1=O	A1CNT	[(3r,4r,5r)-4-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)oxolan-3-yl]methyl dihydrogen phosphate
F[C@H]1C[C@H](n2nc(nc12)C(=O)C3CC3)c4ccccc4	A1CNU	cyclopropyl[(4r,5s,7s)-7-fluoro-5-phenyl-6,7-dihydro-5h-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
COC(=O)c1ccn(Cc2c(Cl)cccc2Cl)n1	A1CNV	methyl 1-[(2,6-dichlorophenyl)methyl]-1h-pyrazole-3-carboxylate
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@H](C)O	A1CNY	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-1-(3,5-difluorophenyl)-3-hydroxy-4-({4-[(1s)-1-hydroxyethyl]benzene-1-sulfonyl}[(2s)-2-methylbutyl]amino)butan-2-yl]carbamate
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5[C@H](O)CCc5c4	A1CNZ	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-3-hydroxy-4-{[(1r)-1-hydroxy-2,3-dihydro-1h-indene-5-sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
CC(=O)Nc1ccc(cc1N)C(F)(F)F	A1CO0	n-[2-amino-4-(trifluoromethyl)phenyl]acetamide
CSc1[nH]c2ccccc2n1	A1CO1	2-(methylsulfanyl)-1h-1,3-benzimidazole
C[C@@H]1Sc2ccc(cc2NC1=O)C(F)(F)F	A1CO2	(2s)-2-methyl-6-(trifluoromethyl)-2h-1,4-benzothiazin-3(4h)-one
CN(C[C@H](O)CO)c1ccc(cn1)C(F)(F)F	A1CO3	(2s)-3-{methyl[5-(trifluoromethyl)pyridin-2-yl]amino}propane-1,2-diol
COc1ccc(cc1)C2=NC(=O)[SH]=C2	A1CO5	4-(4-methoxyphenyl)-2h-1lambda~4~,3-thiazol-2-one
COc1ccc(cc1)C2=NC(=O)NC(=O)C2	A1CO6	6-(4-methoxyphenyl)pyrimidine-2,4(3h,5h)-dione
COc1ccc2cc([nH]c2c1)C(O)=O	A1CO7	6-methoxy-1h-indole-2-carboxylic acid
NC(=O)Cc1[nH]c2ccccc2n1	A1CO8	2-(1h-1,3-benzimidazol-2-yl)acetamide
OCc1[nH]c2cc(Br)ccc2c1	A1CO9	(6-bromo-1h-indol-2-yl)methanol
CCN(CC)CCc1cc(F)c(F)c(OCc2cc(C)cc(N)n2)c1	A1COA	6-({5-[2-(diethylamino)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@@H](C)O	A1COE	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-1-(3,5-difluorophenyl)-3-hydroxy-4-({4-[(1r)-1-hydroxyethyl]benzene-1-sulfonyl}[(2s)-2-methylbutyl]amino)butan-2-yl]carbamate
NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3nccc(CO)c13	A1COF	4-amino-n-[(2,4-difluorophenyl)methyl]-1-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
Cc1cc(N)nc(COc2cc(CCN3CCC[C@H](F)C3)cc(F)c2F)c1	A1COK	6-[(2,3-difluoro-5-{2-[(3s)-3-fluoropiperidin-1-yl]ethyl}phenoxy)methyl]-4-methylpyridin-2-amine
Cc1scc(n1)c2cccnc2	A1COM	(3m)-3-(2-methyl-1,3-thiazol-4-yl)pyridine
NC(=O)CSc1ccc(cn1)C(F)(F)F	A1CON	2-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetamide
NC(=S)c1ccc(F)cc1	A1COO	4-fluorobenzene-1-carbothioamide
C[C@@H](O)c1[nH]c2ccccc2n1	A1COP	(1r)-1-(1h-1,3-benzimidazol-2-yl)ethan-1-ol
NC(=S)c1ccc(F)cc1F	A1COQ	2,4-difluorobenzene-1-carbothioamide
CC1=Nc2ccc(Br)cc2C(=O)O1	A1COR	6-bromo-2-methyl-4h-3,1-benzoxazin-4-one
O=C1N2C=CC=CC2=Nc3ccccc13	A1COV	5~{h}-pyrido[2,1-b]quinazolin-11-one
CSc1nccn1C(=O)c2ccc(Cl)cc2	A1COW	(4-chlorophenyl)[2-(methylsulfanyl)-1h-imidazol-1-yl]methanone
COC(=O)c1ccc2cc[nH]c2c1	A1COX	methyl 1h-indole-6-carboxylate
Cc1onc(c1)C(N)=S	A1COY	5-methyl-1,2-oxazole-3-carbothioamide
NC(=S)Nc1ccc(Cl)cc1	A1COZ	n-(4-chlorophenyl)thiourea
NC(=O)CNC(=O)c1[nH]c2cc(Cl)ccc2c1	A1CP0	n-(2-amino-2-oxoethyl)-6-chloro-1h-indole-2-carboxamide
CN1N=Cc2c([nH]c3cc(Br)ccc23)C1=O	A1CP1	7-bromo-3-methyl-3,5-dihydro-4h-pyridazino[4,5-b]indol-4-one
CC(C)c1ccc2cc([nH]c2c1)C(=O)NCCNC(=O)c3occc3	A1CP2	n-{2-[(furan-2-carbonyl)amino]ethyl}-6-(propan-2-yl)-1h-indole-2-carboxamide
COc1ccc2cc([nH]c2c1)C(=O)N3CC[C@@H](C3)n4cnc5ccccc45	A1CP3	[(3s)-3-(1h-1,3-benzimidazol-1-yl)pyrrolidin-1-yl](6-methoxy-1h-indol-2-yl)methanone
Fc1ccc(NC(=O)NCCn2ccc(n2)c3ccccn3)cc1	A1CP4	n-(4-fluorophenyl)-n'-{2-[3-(pyridin-2-yl)-1h-pyrazol-1-yl]ethyl}urea
Clc1ccc2SC(=O)Nc2c1	A1CP5	5-chloro-1,3-benzothiazol-2(3h)-one
COC(=O)Nc1cccc(C)c1	A1CP6	methyl (3-methylphenyl)carbamate
OC[C@H](O)CSc1ccc(Cl)cn1	A1CP7	(2s)-3-[(5-chloropyridin-2-yl)sulfanyl]propane-1,2-diol
NC(=O)Nc1ccc(OC(F)(F)F)cc1	A1CP8	n-[4-(trifluoromethoxy)phenyl]urea
C[S](=O)(=O)NCCNC(=O)c1ccc(cc1)C(F)(F)F	A1CP9	n-[2-(methanesulfonamido)ethyl]-4-(trifluoromethyl)benzamide
ONC(=O)c1ccc(Cl)cc1	A1CPA	4-chloro-n-hydroxybenzamide
[nH]1c(cc2cccnc12)c3ccccc3	A1CPB	2-phenyl-1h-pyrrolo[2,3-b]pyridine
OCCCN1C=Nc2c([nH]c3ccccc23)C1=O	A1CPC	3-(3-hydroxypropyl)-3,5-dihydro-4h-pyrimido[5,4-b]indol-4-one
C[S@@](=O)Cc1[nH]c2ccccc2n1	A1CPD	2-{[(r)-methanesulfinyl]methyl}-1h-1,3-benzimidazole
C[C@]1(Oc2ccccc2NC1=O)C(O)=O	A1CPE	(2r)-2-methyl-3-oxo-3,4-dihydro-2h-1,4-benzoxazine-2-carboxylic acid
[nH]1nnnc1Nc2ccccc2	A1CPF	n-phenyl-1h-tetrazol-5-amine
Nc1nsc(Nc2ccccc2)n1	A1CPH	n~5~-phenyl-1,2,4-thiadiazole-3,5-diamine
N(c1scnn1)c2ccccc2	A1CPI	n-phenyl-1,3,4-thiadiazol-2-amine
OCc1onc(Nc2ccccc2)n1	A1CPJ	(3-anilino-1,2,4-oxadiazol-5-yl)methanol
OCCONC(=O)c1ccc(Cl)cc1	A1CPK	4-chloro-n-(2-hydroxyethoxy)benzamide
Cc1noc(CCCSc2[nH]c3ccc(Cl)cc3n2)n1	A1CPL	5-chloro-2-{[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]sulfanyl}-1h-1,3-benzimidazole
NC(=O)CSc1[nH]c2ccc(Cl)cc2n1	A1CPM	2-[(5-chloro-1h-1,3-benzimidazol-2-yl)sulfanyl]acetamide
NC(=O)CCCSc1[nH]c2ccccc2n1	A1CPN	4-[(1h-1,3-benzimidazol-2-yl)sulfanyl]butanamide
COc1ccc(NC(=O)c2c[nH]nn2)cc1F	A1CPO	n-(3-fluoro-4-methoxyphenyl)-1h-1,2,3-triazole-4-carboxamide
O=C(NCc1occc1)c2sccc2	A1CPP	n-[(furan-2-yl)methyl]thiophene-2-carboxamide
Fc1sc(cc1)C(=O)NCc2cc[nH]n2	A1CPQ	5-fluoro-n-[(1h-pyrazol-3-yl)methyl]thiophene-2-carboxamide
Brc1ccc(NC(=O)c2c[nH]cn2)cc1	A1CPR	n-(4-bromophenyl)-1h-imidazole-4-carboxamide
Brc1ccc(cc1)N2CCCC[S]2(=O)=O	A1CPS	2-(4-bromophenyl)-1lambda~6~,2-thiazinane-1,1-dione
OC(=O)CSCC(=O)Nc1ccc(cc1)C(F)(F)F	A1CPT	({2-oxo-2-[4-(trifluoromethyl)anilino]ethyl}sulfanyl)acetic acid
NC(=O)Nc1ccc(Br)cc1C(O)=O	A1CPU	5-bromo-2-carbamamidobenzoic acid
COC(=O)c1[nH]c2cc(Br)ccc2c1	A1CPV	methyl 6-bromo-1h-indole-2-carboxylate
FC(F)(F)c1ccc2cc([nH]c2c1)C(=O)NCCc3[nH]ccn3	A1CPW	n-[2-(1h-imidazol-2-yl)ethyl]-6-(trifluoromethyl)-1h-indole-2-carboxamide
OCCCOC(=O)c1[nH]c2cc(ccc2c1)C(F)(F)F	A1CPX	3-hydroxypropyl 6-(trifluoromethyl)-1h-indole-2-carboxylate
COc1ccc2c([nH]c3C(=O)N(CCc4c[nH]cn4)C=Nc23)c1	A1CPY	3-[2-(1h-imidazol-4-yl)ethyl]-7-methoxy-3,5-dihydro-4h-pyrimido[5,4-b]indol-4-one
NC(=O)c1[nH]c2cc(Br)ccc2c1	A1CPZ	6-bromo-1h-indole-2-carboxamide
Clc1c(cnc2n(CCc3ccccc3)nc(c4ccccc4)c12)C(=O)NCCC(=O)N5CCCC5	A1CQ0	4-chloro-n-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3-phenyl-1-(2-phenylethyl)-1h-pyrazolo[3,4-b]pyridine-5-carboxamide
Cc1nn(CCc2cccnc2)c3ncc(C(=O)NCC(=O)N4CCCC4)c(Cl)c13	A1CQ1	4-chloro-3-methyl-n-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1-[2-(pyridin-3-yl)ethyl]-1h-pyrazolo[3,4-b]pyridine-5-carboxamide
CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4nc(N)ccc4C(F)(F)F	A1CQ2	1-(4-{(7m)-7-[6-amino-3-(trifluoromethyl)pyridin-2-yl]-6-chloroquinazolin-4-yl}piperazin-1-yl)propan-1-one
OCCC[S](=O)(=O)Cc1ccc(Br)cc1	A1CQA	3-[(4-bromophenyl)methanesulfonyl]propan-1-ol
OCCNC(=O)c1[nH]c2ccccc2c1	A1CQB	n-(2-hydroxyethyl)-1h-indole-2-carboxamide
CC(=O)c1[nH]c2ccccc2n1	A1CQC	1-(1h-1,3-benzimidazol-2-yl)ethan-1-one
Oc1cc(ccc1C(F)(F)F)C(=O)NCc2[nH]ccc2	A1CQD	3-hydroxy-n-[(1h-pyrrol-2-yl)methyl]-4-(trifluoromethyl)benzamide
OC(=O)CNC(=O)C[C@@H]1Sc2ccc(cc2NC1=O)C(F)(F)F	A1CQE	n-{[(2s)-3-oxo-6-(trifluoromethyl)-3,4-dihydro-2h-1,4-benzothiazin-2-yl]acetyl}glycine
NC(=O)C1CN(C1)C(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O	A1CQF	1-{[(2s)-6-chloro-3-oxo-3,4-dihydro-2h-1,4-benzothiazin-2-yl]acetyl}azetidine-3-carboxamide
C[C@](O)(CNC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O)C(O)=O	A1CQG	(2s)-3-{2-[(2s)-6-chloro-3-oxo-3,4-dihydro-2h-1,4-benzothiazin-2-yl]acetamido}-2-hydroxy-2-methylpropanoic acid
OC[C@@H](O)CNC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O	A1CQH	2-[(2s)-6-chloro-3-oxo-3,4-dihydro-2h-1,4-benzothiazin-2-yl]-n-[(2s)-2,3-dihydroxypropyl]acetamide
Clc1ccc2C=CC(=O)Nc2c1	A1CQI	7-chloroquinolin-2(1h)-one
Brc1ccc(cc1)[C@H]2N(CCNC2=O)C(=O)[C@H]3OC(=O)N=C3	A1CQJ	(3r)-3-(4-bromophenyl)-4-[(5s)-2-oxo-2,5-dihydro-1,3-oxazole-5-carbonyl]piperazin-2-one
CCc1ccc(NC(=O)CSC2=NC(=O)N=C(C)C2)cc1	A1CQK	n-(4-ethylphenyl)-2-[(6-methyl-2-oxo-2,5-dihydropyrimidin-4-yl)sulfanyl]acetamide
CC[C@@H](O)C(=O)N1CCNC(=O)[C@H]1c2ccc(cc2)C(F)(F)F	A1CQL	(3r)-4-[(2r)-2-hydroxybutanoyl]-3-[4-(trifluoromethyl)phenyl]piperazin-2-one
Cc1nn(CC2CCCCC2)c3ncc(C(=O)NCCC(=O)N4CCCC4)c(Cl)c13	A1CQP	4-chloro-1-(cyclohexylmethyl)-3-methyl-n-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1h-pyrazolo[3,4-b]pyridine-5-carboxamide
Cc1nn(CCc2ccccc2)c3ncc(C(=O)NCCC(=O)N4CCCC4)c(Cl)c13	A1CQQ	4-chloro-3-methyl-n-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1-(2-phenylethyl)-1h-pyrazolo[3,4-b]pyridine-5-carboxamide
Clc1ccnc2n(CCc3ccccc3)nc(CC(=O)N4CCCC4)c12	A1CQR	2-[4-chloro-1-(2-phenylethyl)-1h-pyrazolo[3,4-b]pyridin-3-yl]-1-(pyrrolidin-1-yl)ethan-1-one
Cc1nn(CCc2ccccc2)c3ncc(cc13)C(=O)NCc4cccnc4	A1CQS	3-methyl-1-(2-phenylethyl)-n-[(pyridin-3-yl)methyl]-1h-pyrazolo[3,4-b]pyridine-5-carboxamide
Cn1nc(C)c2c(Cl)c(cnc12)C(=O)NCCN(CCCc3ccccc3)CCC(=O)N4CCCC4	A1CQT	4-chloro-1,3-dimethyl-n-(2-{[3-oxo-3-(pyrrolidin-1-yl)propyl](3-phenylpropyl)amino}ethyl)-1h-pyrazolo[3,4-b]pyridine-5-carboxamide
Cn1nc(C)c2c(Cl)c(cnc12)C(=O)NCCC(=O)N3CCCC3	A1CQU	4-chloro-1,3-dimethyl-n-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1h-pyrazolo[3,4-b]pyridine-5-carboxamide
Cn1nc(C)c2c(Cl)c(cnc12)C(=O)NCc3cccnc3	A1CQV	1,3-dimethyl-n-[(pyridin-3-yl)methyl]-1h-pyrazolo[3,4-b]pyridine-5-carboxamide
CC[C@H](O)CNC(=O)C#Cc1cccc(NC(=O)c2cc(C)on2)c1	A1CQW	n-[3-(3-{[(2s)-2-hydroxybutyl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
Cc1nn(CCc2ccncc2)c3ncc(C(=O)NCC(=O)N4CCCC4)c(Cl)c13	A1CQY	3-methyl-n-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1-[2-(pyridin-4-yl)ethyl]-1h-pyrazolo[3,4-b]pyridine-5-carboxamide
Cc1nn(CCc2ccccc2)c3ncc(C(=O)NCC(=O)N4CCCC4)c(Cl)c13	A1CQZ	4-chloro-3-methyl-n-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1-(2-phenylethyl)-1h-pyrazolo[3,4-b]pyridine-5-carboxamide
Oc1ccc(cc1)C(c2ccc(O)cc2)c3ccccn3	A1CR0	4,4'-[(pyridin-2-yl)methylene]diphenol
Cn1nc(C2[C@H]3CNC[C@@H]23)c4cnc(c(F)c14)c5cc(O)cc6ccc(F)c(C#C)c56	A1CR1	(4p)-4-{3-[(1r,5s,6r)-3-azabicyclo[3.1.0]hexan-6-yl]-7-fluoro-1-methyl-1h-pyrazolo[4,3-c]pyridin-6-yl}-5-ethynyl-6-fluoronaphthalen-2-ol
Cn1nc(N2C[C@@H]3CC[C@H]2CN3)c4cnc(c(F)c14)c5cc(O)cc6ccc(F)c(C#C)c56	A1CR2	(4p)-4-{3-[(1s,4s)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-1-methyl-1h-pyrazolo[4,3-c]pyridin-6-yl}-5-ethynyl-6-fluoronaphthalen-2-ol
COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CCSC)C=O)C2(C)C)C(C)(C)C	A1CR3	methyl {(2s)-1-[(1r,2s,5s)-6,6-dimethyl-2-{[(2s)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CCSC)[C@@H](O)C(=O)NC3CC3)C2(C)C)C(C)(C)C	A1CR4	methyl {(2s)-1-[(1r,2s,5s)-2-{[(2r,3s)-1-(cyclopropylamino)-2-hydroxy-5-(methylsulfanyl)-1-oxopentan-3-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate (non-preferred name)
CSCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C)C2(C)C)C=O	A1CR5	(1r,2s,5s)-6,6-dimethyl-n-[(2s)-4-(methylsulfanyl)-1-oxobutan-2-yl]-3-[n-(trifluoroacetyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
NC(=O)C[C@H](NC(=O)c1c[nH]c(c2cncnc2)c1c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4	A1CR9	(4p)-n-[(1s)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(pyrimidin-5-yl)-1h-pyrrole-3-carboxamide
NCCc1ccc(O)c(I)c1	A1CRA	4-(2-aminoethyl)-2-iodophenol
Cn1ccnc1C(=O)C(F)(F)F	A1CRB	2,2,2-trifluoro-1-(1-methyl-1h-imidazol-2-yl)ethan-1-one
O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]3C[C@H]3c4ccccc4)N5CCSC5	A1CRK	{(2s,3as,7as)-1-[(1r,2r)-2-phenylcyclopropane-1-carbonyl]octahydro-1h-indol-2-yl}(1,3-thiazolidin-3-yl)methanone
Cc1nn(CCC2CCCCC2)c3ncc(C(=O)NCC(=O)N4CCCC4)c(Cl)c13	A1CRL	4-chloro-1-(2-cyclohexylethyl)-3-methyl-n-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1h-pyrazolo[3,4-b]pyridine-5-carboxamide
CCCCCC(=O)N[C@H](CC(=O)N(CC)CC)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc2ccc(F)cc2F)[C@]3(O)O[C@@H](C)[C@H](N[C@@]3(C)CO)C=O	A1CRO	n,n-diethyl-n~2~-hexanoyl-d-asparaginyl-n-{(1s)-2-(2,4-difluorophenyl)-1-[(2s,3s,5s,6s)-5-formyl-2-hydroxy-3-(hydroxymethyl)-3,6-dimethylmorpholin-2-yl]ethyl}-4-fluoro-l-phenylalaninamide
Oc1cc(Cl)c(C2CC2)c(c1)c3ncc4c(nc(OCC56CCCN5CCC6)nc4c3F)N7C[C@H]8CC[C@@H](C7)N8	A1CRR	(5p)-3-chloro-4-cyclopropyl-5-(4-[(1r,5s)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(4s,7as)-tetrahydro-1h-pyrrolizin-7a(5h)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)phenol
O[C@@H](CCC(O)=O)N[C@@H](CS)C(O)=O	A1CRT	(4s)-4-{[(1r)-1-carboxy-2-sulfanylethyl]amino}-4-hydroxybutanoic acid
CC(C)c1nc(c(F)c2n(cc(C3[C@@H]4CNC[C@H]34)c12)C5CC5)c6cc(N)cc(Cl)c6C(F)(F)F	A1CRV	(3p)-3-{3-[(1r,5s,6s)-3-azabicyclo[3.1.0]hexan-6-yl]-1-cyclopropyl-7-fluoro-4-(propan-2-yl)-1h-pyrrolo[3,2-c]pyridin-6-yl}-5-chloro-4-(trifluoromethyl)aniline
CC(=O)NCc1n(C2CC2)c3c(F)c(nc(C4CC4)c3c1C5[C@H]6CNC[C@@H]56)c7cc(N)cc(Cl)c7C(F)(F)F	A1CRW	n-({(6p)-6-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-3-[(1r,5s,6s)-3-azabicyclo[3.1.0]hexan-6-yl]-1,4-dicyclopropyl-7-fluoro-1h-pyrrolo[3,2-c]pyridin-2-yl}methyl)acetamide
CCC(=O)N1CCN(C[C@@H]1CC#N)c2nc(OCCN3CCN(CC3)C(=O)C4CCN(CC4)Cc5ccc(cc5)n6c(nnc6c7cc(C(C)C)c(O)cc7O)C(N)=O)nc8CN(CCc28)c9cccc%10cccc(Cl)c9%10	A1CRY	(5m)-4-{4-[(4-{4-[2-({7-(8-chloronaphthalen-1-yl)-4-[(3s)-3-(cyanomethyl)-4-propanoylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl}oxy)ethyl]piperazine-1-carbonyl}piperidin-1-yl)methyl]phenyl}-5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4h-1,2,4-triazole-3-carboxamide
Clc1cc(c2ccncc2)c(nn1)c3ccc4ccccc4c3	A1CRZ	(3p)-6-chloro-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine
OCc1ccc(CO)c(Br)c1	A1CS0	(2-bromo-1,4-phenylene)dimethanol
Oc1ccc(cc1)[C@@H]2NCCNC2=O	A1CS1	(3s)-3-(4-hydroxyphenyl)piperazin-2-one
CC1(CCC1)Sc2ccccc2C(O)=O	A1CS2	2-[(1-methylcyclobutyl)sulfanyl]benzoic acid
COC(=O)[C@H]1CCCC1=O	A1CS3	methyl (1s)-2-oxocyclopentane-1-carboxylate
Cc1sc(cc1Br)[B](O)=O	A1CS4	(4-bromanyl-5-methyl-thiophen-2-yl)-oxidanyl-oxidanylidene-boron
CC(=O)Nc1cccc(NC(C)=O)n1	A1CS5	n,n'-(pyridine-2,6-diyl)diacetamide
OC[C@@H]1CCCN1C(=O)COc2ccc(cn2)C(F)(F)F	A1CS6	1-[(2s)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}ethan-1-one
CC[C@@H](O)C(=O)N1CCNC(=O)[C@@H]1c2ccc(cc2)C(F)(F)F	A1CS8	(3s)-4-[(2r)-2-hydroxybutanoyl]-3-[4-(trifluoromethyl)phenyl]piperazin-2-one
COC(=O)c1cccc(N)c1O	A1CSC	methyl 3-amino-2-hydroxybenzoate
CC(C)c1nc(c(F)c2n(nc(C3[C@@H]4CNC[C@H]34)c12)C5CC5)c6cc(O)cc7ccc(F)c(C#C)c67	A1CSD	(4p)-4-{3-[(1r,5s,6r)-3-azabicyclo[3.1.0]hexan-6-yl]-1-cyclopropyl-7-fluoro-4-(propan-2-yl)-1h-pyrazolo[4,3-c]pyridin-6-yl}-5-ethynyl-6-fluoronaphthalen-2-ol
CN(C)[C@H]1CCc2ccccc2C1	A1CSV	(2s)-n,n-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine
C[N+](C)(C)C12CC3CC(CC(C3)C1)C2	A1CSW	1-(trimethyl-$l^{4}-azanyl)adamantane
NC(=O)C[C@H](NC(=O)c1c[nH]c(c2cnn(CCN3CCOCC3)c2)c1c4ccc(Cl)cc4F)c5ccc(F)c(Cl)c5	A1CSX	(4p,5m)-n-[(1s)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{1-[2-(morpholin-4-yl)ethyl]-1h-pyrazol-4-yl}-1h-pyrrole-3-carboxamide
NC(=O)c1ccccc1F	A1CT0	2-fluorobenzamide
S=C(NCc1cccnc1)c2ccccc2	A1CT1	n-[(pyridin-3-yl)methyl]benzenecarbothioamide
Oc1ccc(cc1)N2CCNCC2	A1CT2	4-(piperazin-1-yl)phenol
CC(C)(C)CC(=O)N[C@@H](C(=O)NO)c1ccc2scnc2c1	A1CT4	n-[(1r)-1-(1,3-benzothiazol-5-yl)-2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
CC(C)(C)CC(=O)N[C@H](C(=O)NO)c1ccc2scnc2c1	A1CT5	n-[(1s)-1-(1,3-benzothiazol-5-yl)-2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
CN1CCC(CC1)c2cc(c3ccncc3)c(nn2)c4ccc5ccccc5c4	A1CTD	(3p)-6-(1-methylpiperidin-4-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine
Cc1c(F)ccc2n(CC(=O)Nc3c(Cl)cc(Cl)cc3Cl)c(N)nc12	A1CTE	2-(2-amino-5-fluoro-4-methyl-1h-1,3-benzimidazol-1-yl)-n-(2,4,6-trichlorophenyl)acetamide
Cc1nc2c(cccc2n1CC(=O)Nc3c(Cl)cc(Cl)cc3Cl)[C@@H]4C[C@@H]4CN5CC[C@@H](C5)N6CC[S](=O)(=O)CC6	A1CTF	2-{4-[(1r,2s)-2-{[(3s)-3-(1,1-dioxo-1lambda~6~-thiomorpholin-4-yl)pyrrolidin-1-yl]methyl}cyclopropyl]-2-methyl-1h-1,3-benzimidazol-1-yl}-n-(2,4,6-trichlorophenyl)acetamide
CC(C)(C)CC(=O)N[C@@H](C(=O)NO)c1ccc2cccnc2c1	A1CTH	n-[(1r)-2-(hydroxyamino)-2-oxo-1-(quinolin-7-yl)ethyl]-3,3-dimethylbutanamide
Nc1nc2c(CN3CCOCC3)cccc2n1CC(=O)Nc4c(Cl)cc(Cl)cc4Cl	A1CTJ	2-{2-amino-4-[(morpholin-4-yl)methyl]-1h-1,3-benzimidazol-1-yl}-n-(2,4,6-trichlorophenyl)acetamide
Cc1nc2c(CN3CC[C@@H](C3)N4CCC(CC4)C#N)cccc2n1CC(=O)Nc5c(Cl)cc(Cl)cc5Cl	A1CTK	2-(4-{[(3s)-3-(4-cyanopiperidin-1-yl)pyrrolidin-1-yl]methyl}-2-methyl-1h-1,3-benzimidazol-1-yl)-n-(2,4,6-trichlorophenyl)acetamide
Cc1nccc2n(CC(=O)Nc3c(Cl)cc(Cl)cc3Cl)cnc12	A1CTL	2-(4-methyl-1h-imidazo[4,5-c]pyridin-1-yl)-n-(2,4,6-trichlorophenyl)acetamide
Cc1cccc2n(CC(=O)Nc3c(Cl)cc(cc3Cl)C(=O)COc4ccccc4)c(N)nc12	A1CTM	2-(2-amino-4-methyl-1h-1,3-benzimidazol-1-yl)-n-[2,6-dichloro-4-(phenoxyacetyl)phenyl]acetamide
Cc1cccc2n(CC(=O)Nc3ccc(c(C)c3Cl)C(=O)NCc4ccccc4)c(N)nc12	A1CTN	4-[2-(2-amino-4-methyl-1h-1,3-benzimidazol-1-yl)acetamido]-n-benzyl-3-chloro-2-methylbenzamide
CC(C)OCc1cc(Cl)c(NC(=O)Cn2c(N)nc3c(C)cccc23)c(Cl)c1	A1CTO	2-(2-amino-4-methyl-1h-1,3-benzimidazol-1-yl)-n-(2,6-dichloro-4-{[(propan-2-yl)oxy]methyl}phenyl)acetamide
Cc1cccc2n(CC(=O)Nc3ccc(CO)c(C)c3Cl)c(N)nc12	A1CTP	2-(2-amino-4-methyl-1h-1,3-benzimidazol-1-yl)-n-[2-chloro-4-(hydroxymethyl)-3-methylphenyl]acetamide
Cc1cc2nc(N)n(CC(=O)Nc3c(Cl)cc(Cl)cc3Cl)c2cc1C	A1CTQ	2-(2-amino-5,6-dimethyl-1h-1,3-benzimidazol-1-yl)-n-(2,4,6-trichlorophenyl)acetamide
Cc1cccc2n(CC(=O)Nc3c(Cl)cc(Cl)cc3Cl)c(N)nc12	A1CTR	2-(2-amino-4-methyl-1h-1,3-benzimidazol-1-yl)-n-(2,4,6-trichlorophenyl)acetamide
Fc1ccccc1NC(=O)Cn2cnc3ccccc23	A1CTS	2-(1h-1,3-benzimidazol-1-yl)-n-(2-fluorophenyl)acetamide
C[C@@](N)(C(O)=O)c1ccccc1	A1CTT	2-phenyl-d-alanine
C[C@@H]1CN(CC[C@H]1Nc2ccc3c(c2)n(C)nc3[C@H]4CCC(=O)NC4=O)c5ncc(Cl)c(Nc6ccc7N(C)C(=O)Cc7c6)n5	A1CTU	(3r)-3-(6-{[(3r,4r)-1-{5-chloro-4-[(1-methyl-2-oxo-2,3-dihydro-1h-indol-5-yl)amino]pyrimidin-2-yl}-3-methylpiperidin-4-yl]amino}-1-methyl-1h-indazol-3-yl)piperidine-2,6-dione
O[C@@]1(CCN(C(=O)Nc2cn[nH]c2c3cc4n(CC(F)(F)F)ncc4cn3)C5(CC5)C1)C(F)(F)F	A1CTV	(7r)-7-hydroxy-n-{(5p)-5-[1-(2,2,2-trifluoroethyl)-1h-pyrazolo[4,3-c]pyridin-6-yl]-1h-pyrazol-4-yl}-7-(trifluoromethyl)-4-azaspiro[2.5]octane-4-carboxamide
O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)Nc3c[nH]nc3c4ccccn4	A1CTX	(1r,3r,5s)-3-hydroxy-n-[3-(pyridin-2-yl)-1h-pyrazol-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CN(C(N)=S)c1ccccc1	A1CU2	n-methyl-n-phenylthiourea
Cc1cc([nH]n1)NC(=O)CCc2ccccc2	A1CU3	n-(3-methyl-1h-pyrazol-5-yl)-3-phenylpropanamide
Cc1cccc(C)c1NC(=S)NCc2cccnc2	A1CU4	n-(2,6-dimethylphenyl)-n'-[(pyridin-3-yl)methyl]thiourea
NCc1ccccc1n2cccc2	A1CU5	1-[2-(1h-pyrrol-1-yl)phenyl]methanamine
CC(=O)C1CCN(CC1)C(C)=O	A1CU6	1,1'-(piperidine-1,4-diyl)di(ethan-1-one)
NC(=O)C[C@H](NC(=O)c1c[nH]c(/C=C/C(=O)N2CCOCC2)c1c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4	A1CU7	(4p)-n-[(1s)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(1e)-3-(morpholin-4-yl)-3-oxoprop-1-en-1-yl]-1h-pyrrole-3-carboxamide
CCOC(=O)CCN1C2=C([C@H](n3nnnc13)c4ccc(OCc5ccccc5C6CC6)cc4)C(=O)CC(C)(C)C2	A1CU8	ethyl 3-[(8as,9s,10s)-9-{4-[(2-cyclopropylphenyl)methoxy]phenyl}-6,6-dimethyl-8-oxo-7,8,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-4(6h)-yl]propanoate
CN1CCCN(CC1)c2ccc(cc2)C#N	A1CU9	4-(4-methyl-1,4-diazepan-1-yl)benzonitrile
CC(=O)c1ccc(cc1)[S](N)(=O)=O	A1CUB	4-acetylbenzene-1-sulfonamide
N[S](=O)(=O)c1cccc(Cl)c1	A1CUC	3-chlorobenzene-1-sulfonamide
Fc1ccccc1NC(=O)c2cccnc2	A1CUD	n-(2-fluorophenyl)pyridine-3-carboxamide
O=C(CC#N)N1CCCCC1	A1CUE	3-oxo-3-(piperidin-1-yl)propanenitrile
N[S](=O)(=O)c1ccc2COCc2c1	A1CUK	1,3-dihydro-2-benzofuran-5-sulfonamide
O[C@@H]1N(c2ccc(Cl)cn2)C(=O)c3nccnc13	A1CUL	(7s)-6-(5-chloropyridin-2-yl)-7-hydroxy-6,7-dihydro-5h-pyrrolo[3,4-b]pyrazin-5-one
Cc1ccccc1NC(=S)N2CCOCC2	A1CUM	n-(2-methylphenyl)morpholine-4-carbothioamide
CC(C)(C)C(=O)Nc1ccncc1	A1CUO	2,2-dimethyl-n-(pyridin-4-yl)propanamide
Cc1ccc(NC(=S)NCc2ccncc2)c(C)c1	A1CUP	n-(2,4-dimethylphenyl)-n'-[(pyridin-4-yl)methyl]thiourea
NC(=S)c1cccc(c1)n2cccc2	A1CUQ	3-(1h-pyrrol-1-yl)benzene-1-carbothioamide
O=C(NCCSCc1occc1)c2ccccc2	A1CUR	n-(2-{[(furan-2-yl)methyl]sulfanyl}ethyl)benzamide
CC1=NN(C(=O)CC1)c2ccccc2	A1CUS	6-methyl-2-phenyl-4,5-dihydropyridazin-3(2h)-one
CC(C)(C)C1=NNC(=O)C1	A1CUU	5-tert-butyl-2,4-dihydro-3h-pyrazol-3-one
CCCC1=NNC(=O)[C@H]1CC=C	A1CUV	(4s)-4-(prop-2-en-1-yl)-5-propyl-2,4-dihydro-3h-pyrazol-3-one
CN1[C@H]2CC[C@@H]1C[C@H](C2)NC(=O)Cc3ccccc3F	A1CUW	2-(2-fluorophenyl)-n-[(1r,3s,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]acetamide
Nc1cccc(COc2ccccc2)c1	A1CUX	3-(phenoxymethyl)aniline
OCc1ccccc1COc2ccccc2	A1CUY	[2-(phenoxymethyl)phenyl]methanol
O=C(C1CCOCC1)N2CCCCC2	A1CV0	(oxan-4-yl)(piperidin-1-yl)methanone
C1CN(CCO1)c2ccc3[nH]ccc3c2	A1CV1	5-(morpholin-4-yl)-1h-indole
OCc1ccc(cc1)N2CCOCC2	A1CV2	[4-(morpholin-4-yl)phenyl]methanol
O=C(C1CCC1)N2CCOCC2	A1CV3	cyclobutyl(morpholin-4-yl)methanone
NNC(=S)Nc1ccc(F)cc1F	A1CV4	n-(2,4-difluorophenyl)hydrazinecarbothioamide
OCc1cccc(c1)n2cccc2	A1CV5	[3-(1h-pyrrol-1-yl)phenyl]methanol
S=C1NCCCCN1	A1CV6	1,3-diazepane-2-thione
CN1CCN(CC1)c2sc(cc2)C(C)=O	A1CV7	1-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]ethan-1-one
NNC(=S)Nc1cccc(c1)C(F)(F)F	A1CVA	n-[3-(trifluoromethyl)phenyl]hydrazinecarbothioamide
NCc1ccccc1N2CCOCC2	A1CVB	1-[2-(morpholin-4-yl)phenyl]methanamine
CC(=O)c1ccc(cc1)n2ccnc2	A1CVC	1-[4-(1h-imidazol-1-yl)phenyl]ethan-1-one
Nc1ccc(Oc2ccccc2F)nc1	A1CVD	6-(2-fluorophenoxy)pyridin-3-amine
OCCNC(=S)NC1CCCCC1	A1CVE	n-cyclohexyl-n'-(2-hydroxyethyl)thiourea
CNCc1ccc(cc1)N2CCCN(C)CC2	A1CVF	n-methyl-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methanamine
CC1(C)CC(=O)C2=C(C1)Nc3nnnn3[C@@H]2c4ccc(OCc5ccccc5C6CC6)cc4	A1CVG	(8ar,9s,10r)-9-{4-[(2-cyclopropylphenyl)methoxy]phenyl}-6,6-dimethyl-6,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8(5h)-one
CNCc1cccc(c1)N2CCCCC2	A1CVH	n-methyl-1-[3-(piperidin-1-yl)phenyl]methanamine
NC(=O)c1sccc1	A1CVI	thiophene-2-carboxamide
CC(C)NC(=O)N1CCc2sccc2[C@@H]1C	A1CVJ	(4s)-4-methyl-n-(propan-2-yl)-6,7-dihydrothieno[3,2-c]pyridine-5(4h)-carboxamide
NC(=O)c1ccc(Cl)cc1Cl	A1CVK	2,4-dichlorobenzamide
O=C(NC1CCN(CC1)Cc2ccccc2)C3CCC3	A1CVL	n-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
Clc1ccccc1C(=O)NCc2ccccn2	A1CVM	2-chloro-n-[(pyridin-2-yl)methyl]benzamide
CN(C)C(=O)Nc1cccc(Cl)c1Cl	A1CVN	n'-(2,3-dichlorophenyl)-n,n-dimethylurea
C[C@H](N1CCCC1)C(=O)Nc2c(C)cccc2C	A1CVO	(2s)-n-(2,6-dimethylphenyl)-2-(pyrrolidin-1-yl)propanamide
CC(=O)Nc1c(F)cc(F)cc1C#N	A1CVP	n-(2-cyano-4,6-difluorophenyl)acetamide
Fc1ccc(cc1Cl)[C@H](CC#N)NC(=O)c2c[nH]c(/C=C/C(=O)N3CCCCC3)c2c4ccc(Cl)cc4F	A1CVQ	(4p)-4-(4-chloro-2-fluorophenyl)-n-[(1s)-1-(3-chloro-4-fluorophenyl)-2-cyanoethyl]-5-[(1e)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]-1h-pyrrole-3-carboxamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)C[P](O)(O)=O)N2C=CC(=O)NC2=S	A1CVS	1-{5-o-[(r)-hydroxy(phosphonomethyl)phosphoryl]-beta-d-ribofuranosyl}-2-sulfanylidene-2,3-dihydropyrimidin-4(1h)-one
Cc1cccc(C)c1NC(=S)NCCO	A1CVV	n-(2,6-dimethylphenyl)-n'-(2-hydroxyethyl)thiourea
C[C@@H]1CC(=O)NN=C1c2sccc2	A1CVW	(5r)-5-methyl-6-(thiophen-2-yl)-4,5-dihydropyridazin-3(2h)-one
Nc1cccc(c1)N2CCOCC2	A1CVX	3-(morpholin-4-yl)aniline
CC(=O)n1ccc2cccc(N)c12	A1CVZ	1-(7-amino-1h-indol-1-yl)ethan-1-one
ClC1=CNC(=CC1=O)Br	A1CW0	2-bromo-5-chloropyridin-4(1h)-one
FC(F)(F)c1cn2cnnc2c(Cl)c1	A1CW1	(4r)-8-chloro-6-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine
C[C@@H]1CCCN(C1)Cc2sc(Cl)nc2	A1CW2	(3r)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylpiperidine
FC(F)(F)c1ccc(nc1)n2ccnc2	A1CW3	(2p)-2-(1h-imidazol-1-yl)-5-(trifluoromethyl)pyridine
Clc1ccc(CN2CCCCC2=O)cn1	A1CW5	1-[(6-chloropyridin-3-yl)methyl]piperidin-2-one
CC(=O)c1ccc(C#N)c(c1)n2cccc2	A1CW6	4-acetyl-2-(1h-pyrrol-1-yl)benzonitrile
O=C1NCCCc2occc12	A1CW7	5,6,7,8-tetrahydro-4h-furo[3,2-c]azepin-4-one
CN1C(=N)Sc2cc(C)ccc12	A1CW8	(2e)-3,6-dimethyl-1,3-benzothiazol-2(3h)-imine
O=C(NC[C@H]1CCCO1)c2[nH]ccc2	A1CW9	n-{[(2r)-oxolan-2-yl]methyl}-1h-pyrrole-2-carboxamide
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)n4ccnc4N)O3	A1CWA	(2-azanylimidazol-1-yl)-[[(2~{r},3~{s},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy]phosphinic acid
Cc1nc(N[S](=O)(=O)c2ccc(NCc3c(F)cncc3F)nc2C)nc(C)c1Cl	A1CWB	n-(5-chloro-4,6-dimethylpyrimidin-2-yl)-6-{[(3,5-difluoropyridin-4-yl)methyl]amino}-2-methylpyridine-3-sulfonamide
OCc1cccc(COc2ccccc2)c1	A1CWC	[3-(phenoxymethyl)phenyl]methanol
Cc1ccccc1NC(=S)NCCc2ccccn2	A1CWD	n-(2-methylphenyl)-n'-[2-(pyridin-2-yl)ethyl]thiourea
CN(C)C(=S)Nc1ccc(F)cc1F	A1CWE	n'-(2,4-difluorophenyl)-n,n-dimethylthiourea
NC(=O)c1ccc(N)cc1	A1CWF	4-aminobenzamide
OCc1cccc(c1)N2CCOCC2	A1CWG	[3-(morpholin-4-yl)phenyl]methanol
Cc1nccn1c2ccc(N)cc2	A1CWH	4-(2-methyl-1h-imidazol-1-yl)aniline
Cc1ccnc(NCc2cccnc2)c1	A1CWI	4-methyl-n-[(pyridin-3-yl)methyl]pyridin-2-amine
C[C@H]1CC(=O)Nc2ccccc2O1	A1CWJ	(2s)-2-methyl-2,3-dihydro-1,5-benzoxazepin-4(5h)-one
Cc1cn([C@@H]2CCNC2)c3ccc(Cl)cc13	A1CWK	5-chloro-3-methyl-1-[(3r)-pyrrolidin-3-yl]-1h-indole
Oc1cnn(c1)c2ccccc2	A1CWL	1-phenyl-1h-pyrazol-4-ol
N[C@@H]1CN(C(=O)CCc2ccccc2)c3ccccc13	A1CWM	1-[(3s)-3-amino-2,3-dihydro-1h-indol-1-yl]-3-phenylpropan-1-one
NNC(=S)NCc1sccc1	A1CWN	n-[(thiophen-2-yl)methyl]hydrazinecarbothioamide
CCNc1[nH]c2ccccc2n1	A1CWO	n-ethyl-1h-1,3-benzimidazol-2-amine
CNC(=O)c1ccc(Br)cn1	A1CWP	5-bromo-n-methylpyridine-2-carboxamide
CO[C@]1(C[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)CO)C(O)=O	A1CWR	methyl 3-deoxy-beta-d-manno-oct-2-ulopyranosidonic acid
O=C1COCCN1c2ccccc2	A1CWT	4-phenylmorpholin-3-one
N#Cc1ccc(cc1)N2CCNCC2	A1CWU	4-(piperazin-1-yl)benzonitrile
O=C1NC(=O)C2(CCCCC2)N1	A1CWV	1,3-diazaspiro[4.5]decane-2,4-dione
O=C1Nc2cccnc2N3CCC[C@@H]13	A1CWW	(6as,10r)-6a,7,8,9-tetrahydropyrido[3,2-e]pyrrolo[1,2-a]pyrazin-6(5h)-one
COc1ccc(cc1)N2CSCC2=O	A1CWZ	3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3ccccc3F	A1CX0	(2r)-2-{[(6p)-6-(2-fluorophenyl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-3-methylbutan-1-ol
CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3cn(C)nc3C#N	A1CX1	(4p)-4-(4-{[(2r)-1-hydroxy-3-methylbutan-2-yl]amino}-7h-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1h-pyrazole-3-carbonitrile
CC1(C)COC(=O)N1Nc2ncnc3[nH]c4c(NC(=O)C(F)F)cccc4c23	A1CX2	n-{4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]-9h-pyrimido[4,5-b]indol-8-yl}-2,2-difluoroacetamide
Cn1ncc(c2[nH]c3ncnc(NN4C(=O)OCC4(C)C)c3c2)c1C#N	A1CX3	(4m)-4-{4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]-7h-pyrrolo[2,3-d]pyrimidin-6-yl}-1-methyl-1h-pyrazole-5-carbonitrile
Cn1ncc(c2[nH]c3ncnc(NN4C(=O)OCC45CCOCC5)c3c2)c1C#N	A1CX4	(4m)-1-methyl-4-{4-[(2-oxo-3,8-dioxa-1-azaspiro[4.5]decan-1-yl)amino]-7h-pyrrolo[2,3-d]pyrimidin-6-yl}-1h-pyrazole-5-carbonitrile
CC1(C)CCC(=O)N1Nc2ncnc3[nH]c4c(cccc4c23)C5CC5	A1CX5	1-[(8-cyclopropyl-9h-pyrimido[4,5-b]indol-4-yl)amino]-5,5-dimethylpyrrolidin-2-one
Cn1ncc(c2[nH]c3ncnc(NN4C(=O)OCC45CCN(CC5)[S](C)(=O)=O)c3c2)c1C#N	A1CX6	(4m)-4-(4-{[8-(methanesulfonyl)-2-oxo-3-oxa-1,8-diazaspiro[4.5]decan-1-yl]amino}-7h-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1h-pyrazole-5-carbonitrile
CC1(C)COC(=O)N1Nc2ncnc3[nH]c4c(cccc4C(F)(F)F)c23	A1CX7	4,4-dimethyl-3-{[8-(trifluoromethyl)-9h-pyrimido[4,5-b]indol-4-yl]amino}-1,3-oxazolidin-2-one
C[C@@H]1CCC[C@H]1NCCO	A1CX8	2-{[(1r,2r)-2-methylcyclopentyl]amino}ethan-1-ol
CN(C)c1cc(c2ccncc2)c(nn1)c3ccccc3	A1CX9	n,n-dimethyl-6-phenyl-5-(pyridin-4-yl)pyridazin-3-amine
O=[S]1(=O)CCN(CC1)CC2CCCC2	A1CXA	4-(cyclopentylmethyl)-1lambda~6~-thiomorpholine-1,1-dione
COc1ccc(cc1)c2c[nH]cn2	A1CXB	4-(4-methoxyphenyl)-1h-imidazole
COC(=O)C[C@@H]1NC(=O)c2ccccc12	A1CXC	methyl [(1s)-3-oxo-2,3-dihydro-1h-isoindol-1-yl]acetate
CC(=O)Nc1ccccc1N2CCOCC2	A1CXD	n-[2-(morpholin-4-yl)phenyl]acetamide
Clc1ccc(cc1Cl)N2C[S@](=O)CC2=O	A1CXE	(1r)-3-(3,4-dichlorophenyl)-1lambda~4~,3-thiazolidine-1,4-dione
CC1(C)SCCN[C@H]1C(=O)NCc2cccc(c2)C(=O)N[C@@H](C3CCCCC3)C(=O)Nc4ccccc4	A1CXF	(3s)-n-[(3-{[(1s)-2-anilino-1-cyclohexyl-2-oxoethyl]carbamoyl}phenyl)methyl]-2,2-dimethylthiomorpholine-3-carboxamide
OC(=O)c1cn(cn1)c2ccccc2	A1CXG	1-phenyl-1h-imidazole-4-carboxylic acid
CCC[C@@H]1[C@@H](C=O)[C@H]2[C@H](CCC[C@@]2(C)[C@@H]3C(=O)N[C@H](CCCO)C3=O)C=C1C	A1CXH	(1r,2r,4ar,8r,8ar)-8-[(3s,5r)-5-(3-hydroxypropyl)-2,4-dioxopyrrolidin-3-yl]-3,8-dimethyl-2-propyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
CN[S](=O)(=O)c1ccc(Oc2ccc(cc2)C(F)(F)F)c(c1)c3cnn(C)c3	A1CXJ	(3p)-n-methyl-3-(1-methyl-1h-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenoxy]benzene-1-sulfonamide
CNc1cc(C)nc(Nc2cc3CCOc3c(c2F)C4=CCNCCC4)n1	A1CXM	n~2~-[(7m)-6-fluoro-7-(2,5,6,7-tetrahydro-1h-azepin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]-n~4~,6-dimethylpyrimidine-2,4-diamine
COc1cc(O)c(cc1O)C(=O)c2sc3cc(O)c(OC)cc3n2	A1CXP	(2,5-dihydroxy-4-methoxyphenyl)(6-hydroxy-5-methoxy-1,3-benzothiazol-2-yl)methanone
CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3sccc3	A1CXR	(2r)-3-methyl-2-{[(6p)-6-(thiophen-2-yl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol
CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3[nH]ccc3	A1CXS	(2r)-3-methyl-2-{[(6m)-6-(1h-pyrrol-2-yl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol
Cn1ncc(c2[nH]c3ncnc(NN4C(=O)CCC4(C)C)c3c2)c1C#N	A1CXT	(4m)-4-{4-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)amino]-7h-pyrrolo[2,3-d]pyrimidin-6-yl}-1-methyl-1h-pyrazole-5-carbonitrile
CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N	A1CXU	(4p)-4-(4-{[(2r)-1-hydroxy-3-methylbutan-2-yl]amino}-7h-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1h-pyrazole-5-carbonitrile
CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3sncc3	A1CXV	(2r)-3-methyl-2-{[(6p)-6-(1,2-thiazol-5-yl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol
CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3cnn(C)c3	A1CXW	(2r)-3-methyl-2-{[(6p)-6-(1-methyl-1h-pyrazol-4-yl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol
CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3c[nH]nc3	A1CXX	(2r)-3-methyl-2-{[(6p)-6-(1h-pyrazol-4-yl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol
CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3cncnc3	A1CXY	(2r)-3-methyl-2-{[6-(pyrimidin-5-yl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol
CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3ccsc3C#N	A1CXZ	(3p)-3-(4-{[(2r)-1-hydroxy-3-methylbutan-2-yl]amino}-7h-pyrrolo[2,3-d]pyrimidin-6-yl)thiophene-2-carbonitrile
COC(=O)[C@@H](NC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2CCCCNC(=O)CC[C@H](Cc3cccc(F)c3)NC2=O)C(C)C	A1CY5	methyl n-{[(2r)-1-({(5r,8s)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododecan-8-yl}amino)-1-oxo-3-phenylpropan-2-yl]carbamoyl}-l-valinate
COC(=O)[C@@H](NC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]2CCCCNC(=O)CC[C@H](Cc3cccc(F)c3)NC2=O)C(C)C	A1CY6	methyl n-{[(2r)-1-({(5r,8r)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododecan-8-yl}amino)-1-oxo-3-phenylpropan-2-yl]carbamoyl}-l-valinate
Fc1ccc(cc1Cl)[C@H](CC#N)NC(=O)c2c[nH]c(\C=C\C(=O)N3CCCC3)c2c4ccc(Cl)cc4F	A1CY9	(4p)-4-(4-chloro-2-fluorophenyl)-n-[(1s)-1-(3-chloro-4-fluorophenyl)-2-cyanoethyl]-5-[(1e)-3-oxo-3-(pyrrolidin-1-yl)prop-1-en-1-yl]-1h-pyrrole-3-carboxamide
C[C@@H](O)C(=O)N=Cc1ccccn1	A1CYA	(2r)-2-hydroxy-n-[(z)-(pyridin-2-yl)methylidene]propanamide
CCc1noc(C)c1Cn2ccc(C)n2	A1CYB	3-ethyl-5-methyl-4-[(3-methyl-1h-pyrazol-1-yl)methyl]-1,2-oxazole
C[C@H]1COCCN1C(=O)Cn2ccc(n2)C(F)(F)F	A1CYC	1-[(3s)-3-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)-1h-pyrazol-1-yl]ethan-1-one
Cc1csc(NC[C@@H]2CCCO2)n1	A1CYD	4-methyl-n-{[(2s)-oxolan-2-yl]methyl}-1,3-thiazol-2-amine
COC(=O)[C@H]1COCC[C@H]1c2cccc(OC)c2	A1CYE	methyl (3r,4r)-4-(3-methoxyphenyl)oxane-3-carboxylate
Cc1onc(n1)c2cccc(N)c2	A1CYF	3-(5-methyl-1,2,4-oxadiazol-3-yl)aniline
NC(=N)NCC(=O)N[C@@H](CCC(N)=O)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C2=CNC(=O)NC2=O	A1CYH	(1s)-1,4-anhydro-5-[(n-carbamimidoylglycyl-l-glutaminyl)amino]-5-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-d-ribitol
CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnn5ncccc45)cc2C(F)(F)F	A1CYJ	(4m)-n-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-[(8r)-pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
Cn1cc(cn1)c2cc(Nc3cccc(NC(=O)C=C)c3)nc(n2)[S](C)(=O)=O	A1CYL	n-(3-{[(6p)-2-(methanesulfonyl)-6-(1-methyl-1h-pyrazol-4-yl)pyrimidin-4-yl]amino}phenyl)prop-2-enamide
Nc1ncnc2cc(sc12)c3cccc(c3)[S](=O)(=O)NC(=O)[C@@H]4CCCN4	A1CYM	n-[(3m)-3-(4-aminothieno[3,2-d]pyrimidin-6-yl)benzene-1-sulfonyl]-l-prolinamide
CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@H](Cc5cc(O)cc3c5)NC(=O)[C@H](C(C)C)N(C)C(=O)C6(CC6)C#N)c1c7cccnc7[C@H](C)OC	A1CYT	1-cyano-n-[(2s)-1-{[(1m,8s,10s,14s,21m)-22-ethyl-4-hydroxy-21-{2-[(1s)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-n-methylcyclopropane-1-carboxamide 
Cn1ncc2ccc(CNc3ccccc3[C@H]4CC4(F)F)cc12	A1CYY	2-[(1r)-2,2-difluorocyclopropyl]-n-[(1-methyl-1h-indazol-6-yl)methyl]aniline
N[C@@H](CS)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	A1CYZ	5'-o-[(r)-{[(2r)-2-amino-3-sulfanylpropanoyl]oxy}(hydroxy)phosphoryl]adenosine
CNC(=O)c1cnc(Nc2cc(N)nc(n2)C3CC3)cc1NC(C)C	A1CZ3	6-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]-n-methyl-4-[(propan-2-yl)amino]pyridine-3-carboxamide
CC[S](=O)(=O)Nc1ccccc1C(=O)NCC#CCN(C(=O)Cc2ccc(cc2C(F)(F)F)C(F)(F)F)c3ccccc3	A1CZ4	n-(4-{2-[2,4-bis(trifluoromethyl)phenyl]-n-phenylacetamido}but-2-yn-1-yl)-2-(ethanesulfonamido)benzamide
CCC/C=C/C=C/C/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	A1CZD	s-{(3s,5s,9r)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (11e,14e,16e)-icosa-11,14,16-trienethioate (non-preferred name)
Cc1cc(C)c2[nH]c(c(C)c2c1)C(=O)N3CCN(CC3)c4cc(C)nc(N)n4	A1CZQ	[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl](3,5,7-trimethyl-1h-indol-2-yl)methanone
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c2ccccc2)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN4C(=O)CCC4=O)cc3)C(C)C	A1CZS	n-({[4-({n-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]-l-alanyl-l-alanyl}amino)phenyl]methoxy}carbonyl)-n-methyl-l-valyl-n-[(3r,4s,5s)-1-{(2s)-2-[(1r,2r)-3-{[(1s,2r)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-n-methyl-l-valinamide
CN1CCC2(CC1)CC(=O)c3ccc(c(C)c3O2)c4ccnc(C)c4	A1CZV	(7m)-1',8-dimethyl-7-(2-methylpyridin-4-yl)spiro[[1]benzopyran-2,4'-piperidin]-4(3h)-one
Cc1cc(ccn1)c2ccc3CCC4(CCN(CC4)Cc5ncccc5CCC(=O)NNC(=O)CCC(=O)N6CC7(COC7)C6)Oc3c2C	A1CZW	n'-[3-(2-{[(7m)-8-methyl-7-(2-methylpyridin-4-yl)-3,4-dihydrospiro[[1]benzopyran-2,4'-piperidin]-1'-yl]methyl}pyridin-3-yl)propanoyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutanehydrazide
FC(F)(F)c1ccc(CC(=O)N(CC#CCNC(=O)c2cccnc2)c3ccccc3)c(c1)C(F)(F)F	A1CZX	n-(4-{2-[2,4-bis(trifluoromethyl)phenyl]-n-phenylacetamido}but-2-yn-1-yl)pyridine-3-carboxamide
CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccsc4C(N)=O)n3)c(OC(F)F)c2	A1CZY	3-({5-chloro-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl}amino)thiophene-2-carboxamide
CNc1nccc(Nc2cc(OC(C)C)c(cn2)c3cnn(C)c3)n1	A1CZZ	n~2~-methyl-n~4~-{(5p)-5-(1-methyl-1h-pyrazol-4-yl)-4-[(propan-2-yl)oxy]pyridin-2-yl}pyrimidine-2,4-diamine
O=C\1Nc2cccc(OC3CCNCC3)c2C\1=C/c4ccc5[nH]cnc5c4	A1D46	3-(1~{h}-benzimidazol-5-ylmethylidene)-4-piperidin-4-yloxy-1~{h}-indol-2-one
O=C\1Nc2cccc(OC3CCOCC3)c2C\1=C/c4ccc5[nH]cnc5c4	A1D47	(3~{z})-3-(1~{h}-benzimidazol-5-ylmethylidene)-4-(oxan-4-yloxy)-1~{h}-indol-2-one
Oc1cccc2NC(=O)\C(=C/c3ccc4[nH]cnc4c3)c12	A1D48	(3~{z})-3-(1~{h}-benzimidazol-5-ylmethylidene)-4-oxidanyl-1~{h}-indol-2-one
CCCOc1ccc(cc1)[C@H]2CNC(=O)N2c3ccc4nc[nH]c4c3	A1D49	(5~{s})-1-(3~{h}-benzimidazol-5-yl)-5-(4-propoxyphenyl)imidazolidin-2-one
[O-][N+](=O)c1cc(Br)cc(C(=O)N2CCOCC2)c1N[C@@H]3CCCC[C@@H]3NC(=O)C4=CC(=O)Nc5ccccc45	A1D50	~{n}-[(1~{s},2~{r})-2-[(4-bromanyl-2-morpholin-4-ylcarbonyl-6-nitro-phenyl)amino]cyclohexyl]-2-oxidanylidene-1~{h}-quinoline-4-carboxamide
CNC(=O)c1cc(cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)C3=CC(=O)Nc4ccccc34)[N+]([O-])=O)C5CC5	A1D51	~{n}-[(1~{s},2~{r})-2-[[4-cyclopropyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]-2-oxidanylidene-1~{h}-quinoline-4-carboxamide
COc1cc2c3CN4CCC[C@H]4Cc3c5ccc(O)cc5c2cc1OC	A1D52	(13~{a}~{s})-6,7-dimethoxy-9,11,12,13,13~{a},14-hexahydrophenanthro[9,10-f]indolizin-3-ol
O[C@@](Cc1[nH]c(CC2(CC2)C(F)(F)F)cn1)(c3ccc(cc3)n4cccn4)C(F)(F)F	A1D54	(2~{s})-1,1,1-tris(fluoranyl)-2-(4-pyrazol-1-ylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-1~{h}-imidazol-2-yl]propan-2-ol
COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Nc4ccc5ncccc5c4)c6cc7OCOc7cc26	A1D55	(5~{s},5~{a}~{s},8~{a}~{r},9~{r})-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{h}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
OC1CCN(CC1)c2cc(ccn2)c3ccnc(NC(=O)/C=C/c4ccccc4)c3	A1D59	(~{e})-~{n}-[4-[2-(4-oxidanylpiperidin-1-yl)pyridin-4-yl]pyridin-2-yl]-3-phenyl-prop-2-enamide
O[C@@H](COc1cccc(Cl)c1)\C=C\[C@H]2[C@H](O)C[C@H](O)[C@@H]2C\C=C/CCCC(O)=O	A1D5A	cloprostenol
COC(=O)[C@@H](N)CCCCN	A1D5B	methyl (2~{s})-2,6-bis(azanyl)hexanoate
CC(=O)N1CC[C@H](C1)Oc2cccc3NC(=O)C(=C/c4ccc5[nH]cnc5c4)\c23	A1D5C	(3~{z})-3-(1~{h}-benzimidazol-5-ylmethylidene)-4-[(3~{r})-1-ethanoylpyrrolidin-3-yl]oxy-1~{h}-indol-2-one
C[C@H](CCN)CC(C)(C)CNC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)N(CCc3ccccc3)CCc4ccccn4	A1D5D	(2~{s})-~{n}-[(4~{s})-6-azanyl-2,2,4-trimethyl-hexyl]-3-naphthalen-1-yl-2-[[2-phenylethyl(2-pyridin-2-ylethyl)carbamoyl]amino]propanamide
NCCNC(=O)O[C@H]1CN[C@@H](C1)C(O)=O	A1D5E	(2~{s},4~{r})-4-(2-azanylethylcarbamoyloxy)pyrrolidine-2-carboxylic acid
Nc1ccc(Cc2ccc(NC(=O)OCCCCO)cc2)cc1	A1D5F	4-oxidanylbutyl ~{n}-[4-[(4-aminophenyl)methyl]phenyl]carbamate
Nc1ccc(NC(=O)OCCCCO)cc1	A1D5H	4-oxidanylbutyl ~{n}-(4-aminophenyl)carbamate
CCCN[S](=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1c3ccc(Br)cc3	A1D5I	macitentan
COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c2ccccc2)c3ccccc3	A1D5J	ambrisentan
OC(=O)c1ccc2C(=O)NC(=Nc2c1)Cc3cccc(Cl)c3	A1D5K	2-[(3-chlorophenyl)methyl]-4-oxidanylidene-3~{h}-quinazoline-7-carboxylic acid
COc1nc(C)cnc1N[S](=O)(=O)c2cccnc2c3ccc(cc3)c4ocnn4	A1D5L	zibotentan
Oc1ccc2cc(oc2c1)c3ccc(OC(F)F)c(OCC4CC4)c3	A1D5M	2-[4-[bis(fluoranyl)methoxy]-3-(cyclopropylmethoxy)phenyl]-1-benzofuran-6-ol
CCC(CC)n1c(Cc2sccc2)nc3cc(ccc13)C(=O)N[C@@H](CC(C)C)CC(O)=O	A1D5N	(3~{s})-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]carbonylamino]hexanoic acid
N[C@H]([C@@H](O)c1ccc(O)cc1)C(O)=O	A1D5P	(2~{r},3~{s})-2-azanyl-3-(4-hydroxyphenyl)-3-oxidanyl-propanoic acid
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC	A1D5Q	[(2~{r})-1-hexadecanoyloxy-3-[oxidanyl-[(2~{s},3~{r},5~{r},6~{s})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (~{z})-octadec-9-enoate
Fc1ccc(cc1)C(OCCN2CCN(CCCc3ccccc3)CC2)c4ccc(F)cc4	A1D5S	vanoxerine
COC(=O)[C@@H]([C@H]1CCCCN1)c2ccccc2	A1D5U	dexmethylphenidate
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O	A1D5V	(2~{r})-2-[2-[(5~{r},6~{r},7~{s},9~{s},11~{r},16~{r},18~{s},19~{s})-19-azanyl-6-[(3~{r})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid
CC(C)(C)OC(=O)N1CCN(CC1)c2ccc3c(O)c(ncc3n2)C(=O)NCc4ccc(nc4)C#N	A1D5X	~{tert}-butyl 4-[6-[(6-cyanopyridin-3-yl)methylcarbamoyl]-5-oxidanyl-1,7-naphthyridin-2-yl]piperazine-1-carboxylate
C[C@H](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1	A1D5Y	(1~{s})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol
C[C@@H](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1	A1D5Z	(1~{r})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol
CC[S](=O)(=O)N1CCC(CC1)NC(=O)c2[nH]ncc2NC(=O)c3c(F)ccc(C4CCOCC4)c3F	A1D60	4-[[2,6-bis(fluoranyl)-3-(oxan-4-yl)phenyl]carbonylamino]-~{n}-(1-ethylsulfonylpiperidin-4-yl)-1~{h}-pyrazole-5-carboxamide
COc1ccc(OC)c(c1)\C(=C/c2ccc(O)c(OC)c2)C(=O)NCCc3ccc(O)cc3	A1D61	(~{e})-2-(2,5-dimethoxyphenyl)-~{n}-[2-(4-hydroxyphenyl)ethyl]-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
COc1c(Cl)cc(cc1Cl)[C@H]2N3[C@@H](Cc4cc5OCCOc5cc24)C(=O)NC3=O	A1D62	(11r,16s)-11-(3,5-dichloro-4-methoxyphenyl)-4,7-dioxa-12,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-13,15-dione
C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc3ccc(cc3)[N+]([O-])=O)C(=O)NCC4(CCCCC4)c5ccccn5	A1D63	(2~{s})-3-(1~{h}-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]-~{n}-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide
N[C@@H](CSc1ccc(N)cc1)C(O)=O	A1D64	(2~{r})-3-(4-aminophenyl)sulfanyl-2-azanyl-propanoic acid
CC(=O)c1oc2C(=O)c3ccccc3C(=O)c2c1	A1D65	napabucasin
CN1C(=O)NC(=O)c2n(Cc3cc(N)cc(Cl)c3)c(SCCCc4ccc(Cl)cc4)nc12	A1D66	7-[(3-azanyl-5-chloranyl-phenyl)methyl]-8-[3-(4-chlorophenyl)propylsulfanyl]-3-methyl-purine-2,6-dione
Cc1nc(N)sc1CCN	A1D67	5-(2-azanylethyl)-4-methyl-1,3-thiazol-2-amine
COc1ccc(cc1)N(C)c2nc(Cl)nc3sccc23	A1D68	2-chloranyl-~{n}-(4-methoxyphenyl)-~{n}-methyl-thieno[2,3-d]pyrimidin-4-amine
COc1ccc(cc1)N(C)c2nc(Cl)nc3ccsc23	A1D69	2-chloranyl-~{n}-(4-methoxyphenyl)-~{n}-methyl-thieno[3,2-d]pyrimidin-4-amine
Cc1ccccc1COc2ccc(cc2)C3C4=C(CC(C)(C)CC4=O)OC5=C3C(=O)CC(C)(C)C5	A1D6B	3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2~{h}-xanthene-1,8-dione
CC1(C)CC(=O)C2=C(C1)OC3=C(C2c4oc(cc4)c5cccc(Cl)c5)C(=O)CC(C)(C)C3	A1D6C	9-[5-(3-chlorophenyl)furan-2-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2~{h}-xanthene-1,8-dione
COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ccc(F)cc34	A1D6D	4-(2-chloranyl-6-fluoranyl-quinazolin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one
CNc1nc2ccc(F)cc2c(n1)N3CCCc4cc(OC)ccc34	A1D6E	6-fluoranyl-4-(6-methoxy-3,4-dihydro-2~{h}-quinolin-1-yl)-~{n}-methyl-quinazolin-2-amine
CCN(CC)C(=O)c1ccc(cc1)[C@H](N2C[C@H](C)N(CC=C)C[C@H]2C)c3cccc(OC)c3	A1D6F	4-[(~{s})-[(2~{r},5~{s})-2,5-dimethyl-4-prop-2-enyl-piperazin-1-yl]-(3-methoxyphenyl)methyl]-~{n},~{n}-diethyl-benzamide
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCOCCC#Cc2ccc3C(=O)C(=CN(C)c3c2)C(O)=O)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]5NC(=O)O[C@]15C)OC	A1D6G	7-[4-[3-[[(1~{s},2~{r},5~{r},6~{s},7~{s},8~{r},9~{r},11~{r},13~{r},14~{r})-8-[(2~{s},3~{r},4~{s},6~{r})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-tris(oxidanylidene)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxycarbonylamino]propoxy]but-1-ynyl]-1-methyl-4-oxidanylidene-quinoline-3-carboxylic acid
COc1ccccc1\C=C\C=O	A1D6H	(~{e})-3-(2-methoxyphenyl)prop-2-enal
Cc1cccc(n1)c2[nH]c(CNc3ccccc3F)nc2c4ccc5ncnn5c4	A1D6I	vactosertib
C[C@H](n1c2cc(ncc2nc1C3=NN(C)C(=O)C(=C3)C)C4CCOCC4)c5ccccc5	A1D6J	2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{s})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one
CON(C(=O)OC)c1ccccc1COc2ccn(n2)c3ccc(Cl)cc3	A1D6K	methyl ~{n}-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-~{n}-methoxy-carbamate
COc1ccc2N(CCCc2c1)c3nc(N)nc4ccc(F)cc34	A1D6L	6-fluoranyl-4-(6-methoxy-3,4-dihydro-2~{h}-quinolin-1-yl)quinazolin-2-amine
COc1ccc(CC(=O)c2ccc(O)cc2O)cc1	A1D6M	1-[2,4-bis(oxidanyl)phenyl]-2-(4-methoxyphenyl)ethanone
CN1N=NN(C1=O)c2cccc(C)c2CSc3sc4cc(C)cc(C)c4n3	A1D6O	1-[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-one
CN1N=NN(C1=O)c2cccc(C)c2COc3ccn(n3)c4ccc(Cl)cc4	A1D6P	1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-one
Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)c(c3O2)c4cc(ccc4O)C5=CC(=O)c6c(O)cc(O)cc6O5	A1D6Q	8-[5-[5,7-bis(oxidanyl)-4-oxidanylidene-chromen-2-yl]-2-oxidanyl-phenyl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one
CC(=O)Nc1sc2cccc(Oc3cc(ncn3)c4ccc(cc4)C(F)(F)F)c2n1	A1D6R	~{n}-[4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]ethanamide
CN1CCC(CC1)N2C(=O)C(=Cc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23)C#N	A1D6S	8-(1-methylpiperidin-4-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxidanylidene-pyrido[2,3-d]pyrimidine-6-carbonitrile
CC(C)C(=O)Nc1ccc(C)c(c1)C2CCN(CC2)Cc3ccc(Oc4ccc(F)c(F)c4)cc3	A1D6T	~{n}-[3-[1-[[4-[3,4-bis(fluoranyl)phenoxy]phenyl]methyl]piperidin-4-yl]-4-methyl-phenyl]-2-methyl-propanamide
CC(C)C1=[N+]2N=C(S[Cu]2[n+]3ccccc13)N(C)C	A1D6U	~{n},~{n}-dimethyl-7-propan-2-yl-3-thia-5-aza-1,6-diazonia-2$l^{3}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(12),4,6,8,10-pentaen-4-amine
CC(C)(C)c1ccc(\C=C\C(=O)Nc2ccc3OCCOc3c2)cc1	A1D6W	(~{z})-3-(4-~{tert}-butylphenyl)-~{n}-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]2N=C(c3ccccc3)c4ccccc4N(C)C2=O	A1D6X	(2~{s})-2-[2-[3,5-bis(fluoranyl)phenyl]ethanoylamino]-~{n}-[(3~{s})-1-methyl-2-oxidanylidene-5-phenyl-3~{h}-1,4-benzodiazepin-3-yl]propanamide
CCOC(=O)c1ccccc1C(O)=O	A1D6Y	2-ethoxycarbonylbenzoic acid
CC[S](=O)(=O)N1CCC(CC1)NC(=O)c2n[nH]cc2NC(=O)c3c(F)ccc(C4CCN(CC4)C(=O)CC(=O)OC)c3F	A1D6Z	methyl 3-[4-[3-[[3-[(1-ethylsulfonylpiperidin-4-yl)carbamoyl]-1~{h}-pyrazol-4-yl]carbamoyl]-2,4-bis(fluoranyl)phenyl]piperidin-1-yl]-3-oxidanylidene-propanoate
CNc1nc(N[C@@H](CCO)c2ccccc2Cl)nc(n1)N3CCN([C@@H](C3)C(=O)NCCC(N)=O)C(C)=O	A1D70	(2~{s})-~{n}-(3-azanyl-3-oxidanylidene-propyl)-4-[4-[[(1~{s})-1-(2-chlorophenyl)-3-oxidanyl-propyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]-1-ethanoyl-piperazine-2-carboxamide
Oc1cc(Cl)cc(c1)C(O)=O	A1D71	3-chloranyl-5-oxidanyl-benzoic acid
CNc1sc(c(C)n1)c2ccnc(Nc3ccc4[nH]c(cc4c3)C(=O)NCCCN5CCOCC5)n2	A1D72	5-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-~{n}-(3-morpholin-4-ylpropyl)-1~{h}-indole-2-carboxamide
Brc1c[nH]nc1c2ccncc2	A1D73	4-(4-bromanyl-1~{h}-pyrazol-3-yl)pyridine
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)[C@@H](O)C[C@H](O)CCCC[C@@H](O)C[C@H](C)C[C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C)CCCC	A1D74	(2~{r})-2-[2-[(5~{r},6~{r},7~{s},9~{s},11~{r},16~{r},18~{s},19~{s})-6-[(3~{r})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-19-(hexacosanoylamino)-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[P](O)(O)=O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	A1D75	[(2~{r})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{r},3~{r},5~{s},6~{r})-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate
O[C@@H]1[C@H]2[C@@H](CC(O)=O)C(=O)O[C@@H]3[C@H]4COC(=O)c5cc(O)c(O)c(O)c5c6c(O)c(O)c(O)cc6C(=O)O[C@@H]3[C@@H](OC(=O)c7cc(O)c(O)c(OC1=O)c27)[C@@H](O4)OC(=O)c8cc(O)c(O)c(O)c8	A1D76	2-[(4r,5s,7r,25s,26r,29r,30s,31r)-13,14,15,18,19,20,21,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-yl]acetic acid
C[C@@]1(CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]2C1)CNC(=O)NCC7CCOCC7	A1D78	1-[[(2~{s},4~{a}~{s},6~{a}~{r},6~{a}~{s},6~{b}~{r},8~{a}~{r},10~{s},12~{a}~{s},14~{b}~{s})-10-[(2~{s},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,4~{a},6~{a},6~{b},9,9,12~{a}-heptamethyl-13-oxidanylidene-3,4,5,6,6~{a},7,8,8~{a},10,11,12,14~{b}-dodecahydro-1~{h}-picen-2-yl]methyl]-3-(oxan-4-ylmethyl)urea
CC(C)(O)c1csc(c1)[S](=O)(=O)NC(=O)Nc2c3CCCc3ccc2c4cccc(Cl)c4Cl	A1D79	1-[5-[2,3-bis(chloranyl)phenyl]-2,3-dihydro-1~{h}-inden-4-yl]-3-[4-(2-oxidanylpropan-2-yl)thiophen-2-yl]sulfonyl-urea
COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ccsc34	A1D7A	4-(2-chloranylthieno[3,2-d]pyrimidin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one
CCCC[C@H](Cl)CCCCC(=O)SCCNC(C)=O	A1D7B	~{s}-(2-acetamidoethyl) (6~{s})-6-chloranyldecanethioate
CCCCCCCCCCCC(=O)CC=O	A1D7D	3-oxidanylidenetetradecanal
C[C@@H](Cl)CCCC[C@H](C)Cc1cc(O)cc(O)c1	A1D7F	5-[(2~{s},7~{r})-7-chloranyl-2-methyl-octyl]benzene-1,3-diol
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=N	A1D7G	(2~{s})-~{n}-[(2~{s})-1-azanylidene-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(2~{s})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]amino]-4-methyl-pentanamide
CC(C)C[C@H](NC(=O)[C@@H](N[S](C)(=O)=O)C(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=N	A1D7M	(2~{s})-~{n}-[(2~{s})-1-azanylidene-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(2~{s})-3,3-dimethyl-2-(methylsulfonylamino)butanoyl]amino]-4-methyl-pentanamide
CC(C)(C)[C@H](N[S](C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N)C2(C)C	A1D7N	(1~{r},2~{s},5~{s})-~{n}-[(2~{s})-1-azanylidene-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-[(2~{s})-3,3-dimethyl-2-(methylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
C[C@@H]1CCN(CC1=O)Cc2ccccc2	A1D7O	(4~{r})-4-methyl-1-(phenylmethyl)piperidin-3-one
CCCCC/C=C\C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O	A1D7P	(5~{s},6~{r},7~{e},9~{e},11~{z},14~{z})-6-[(2~{r})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid
OC(=O)CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(O)=O)C(O)=O	A1D7Q	20-[[(2~{s})-1-oxidanyl-1,5-bis(oxidanylidene)-5-[2-[2-(2-oxidanylideneethoxy)ethoxy]ethylamino]pentan-2-yl]amino]-20-oxidanylidene-icosanoic acid
CC(C)=CCc1ccc2c(C[C@H](N)C(O)=O)c[nH]c2c1	A1D7R	(2~{s})-2-azanyl-3-[6-(3-methylbut-2-enyl)-1~{h}-indol-3-yl]propanoic acid
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCC\C=C/C/C=C\C/C=C/C/C=C/C/C=C\CC)CO[P](O)(=O)OCCN	A1D7S	[(2~{r})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-[(5~{z},8~{z},11~{e},14~{e},17~{z})-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] octadecanoate
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC/C=C/CCCCCCCC	A1D7T	(~{e})-~{n}-[(2~{s},3~{r})-1,3-bis(oxidanyl)octadecan-2-yl]octadec-9-enamide
CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1	A1D7U	ethyl ~{n}-[2-(4-phenoxyphenoxy)ethyl]carbamate
CC(C)=CCc1ccc2c(C\C=N/O)c[nH]c2c1	A1D7V	(~{n}~{z})-~{n}-[2-[6-(3-methylbut-2-enyl)-1~{h}-indol-3-yl]ethylidene]hydroxylamine
CCCCCCCCCCCCOC(=O)c1ccc2[nH]cnc2c1	A1D7W	dodecyl 1h-benzimidazole-5-carboxylate
CNc1nc(NCC2CCN(CC2)C(C)=O)nc(Nc3cccc4cnccc34)n1	A1D7X	1-[4-[[[4-(isoquinolin-5-ylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]ethanone
COc1cc(O)cc(C)c1O	A1D7Y	2-methoxy-6-methyl-benzene-1,4-diol
Cc1cc(O)c(C)c(C)c1O	A1D7Z	2,3,5-trimethylbenzene-1,4-diol
CCCCCn1cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C(=O)N3Cc5cc(F)c(F)cc5F)c(Cl)cc2n1	A1D80	6-[(6-chloranyl-2-pentyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione
CC(C)CCn1cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C(=O)N3Cc5cc(F)c(F)cc5F)c(Cl)cc2n1	A1D81	6-[[6-chloranyl-2-(3-methylbutyl)indazol-5-yl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione
Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccnc(c3)N4CCOCC4	A1D82	2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-(2-morpholin-4-ylpyridin-4-yl)benzamide
Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccncc3	A1D83	2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-pyridin-4-yl-benzamide
Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccnc(c3)N4CC[C@@H](N)C4	A1D84	2-azanyl-5-[2-[(3~{r})-3-azanylpyrrolidin-1-yl]pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide
Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccnc(c3)N4CCCNCC4	A1D85	2-azanyl-5-[2-(1,4-diazepan-1-yl)pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide
OC(=O)CCCCCOc1ccccc1Cn2c3ccccc3nc2c4ccc(OC(F)(F)F)cc4	A1D86	6-[2-[[2-[4-(trifluoromethyloxy)phenyl]benzimidazol-1-yl]methyl]phenoxy]hexanoic acid
CC(C)n1cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C(=O)N3Cc5cc(F)c(F)cc5F)c(Cl)cc2n1	A1D87	6-[(6-chloranyl-2-propan-2-yl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione
C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	A1D88	s-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (e)-but-2-enethioate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O	A1D8A	[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-4-[(2s,3r,4s,5r)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate
CC(C)(C)c1cc(Br)cc(c1)[C@@H](CN(C(=O)CN)C(=O)c2cc(O)cc(Nc3ncc(O)cn3)c2)C(O)=O	A1D8D	(2~{s})-3-[2-azanylethanoyl-[3-oxidanyl-5-[(5-oxidanylpyrimidin-2-yl)amino]phenyl]carbonyl-amino]-2-(3-bromanyl-5-~{tert}-butyl-phenyl)propanoic acid
C[C@](COc1cc(ccc1C(F)(F)F)C#N)(NC(=O)c2ccc(SC(F)(F)F)cc2)C#N	A1D8E	~{n}-[(2~{s})-2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
COC(=O)c1cc(O)c(\C=C\C(=C)CCC=C(C)C)c(O)c1	A1D8F	methyl 4-[(1~{e})-7-methyl-3-methylidene-octa-1,6-dienyl]-3,5-bis(oxidanyl)benzoate
C[C@H]1CC[C@@]2(O)O[C@@H]([C@@H](O)[C@@]3(C)OC4=C(C[C@H]13)C(=O)OC(=C4C)C)C(=O)C2(C)C	A1D8G	(1s,2r,3s,12r,13s,16r)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione
CC(C)n1cnc(c2ccc(F)cc2)c1c3[nH]cc(n3)C(=O)Nc4ccc(cc4)N5CCN(C)CC5	A1D8H	rentosertib
Cn1ccc2cc(ccc12)N(C)c3nc(C)nc4ccsc34	A1D8I	~{n},2-dimethyl-~{n}-(1-methylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine
COc1cc2CCN[C@@H](Cc3ccc(O)cc3)c2cc1O	A1D8J	(1~{s})-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
NC(N)=NCCC[C@H](NCc1ccccn1)C(=O)NCc2ccc(CNCCCNC3CCCCC3)cc2	A1D8K	(2s)-n-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-(pyridin-2-ylmethylamino)pentanamide
NCCCCN(Cc1[nH]c2ccccc2n1)[C@H]3CCCc4cccnc34	A1D8L	mavorixafor
CC[C@@H](Oc1ccc(cc1)C(=O)C2CC2)c3onc(n3)c4ccc(C(=O)N[C@H](C)CO)c(F)c4	A1D8M	4-[5-[(1~{r})-1-(4-cyclopropylcarbonylphenoxy)propyl]-1,2,4-oxadiazol-3-yl]-2-fluoranyl-~{n}-[(2~{r})-1-oxidanylpropan-2-yl]benzamide
COc1ccc(cc1OC)/C=C2/C(=O)Oc3cc(O)ccc23	A1D8N	(3~{e})-3-[(3,4-dimethoxyphenyl)methylidene]-6-oxidanyl-1-benzofuran-2-one
CCOc1cc(ccc1OC)\C=C2/C(=O)Oc3cc(O)ccc23	A1D8O	(3~{z})-3-[(3-ethoxy-4-methoxy-phenyl)methylidene]-6-oxidanyl-1-benzofuran-2-one
Oc1ccc\2c(OC(=O)C\2=C\c3ccc(OC(F)F)c(OC4CCCC4)c3)c1	A1D8P	(3~{z})-3-[[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylidene]-6-oxidanyl-1-benzofuran-2-one
Oc1ccc\2c(NC(=O)C\2=C\c3ccc(OC(F)F)c(OC4CCCC4)c3)c1	A1D8Q	(3~{z})-3-[[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylidene]-6-oxidanyl-1~{h}-indol-2-one
CC(C)(CN)[C@H](N)C(O)=O	A1D8R	(2~{s})-2,4-bis(azanyl)-3,3-dimethyl-butanoic acid
N[C@@H](C[C@H]1C[C@H](NC1=O)C(O)=O)C=N	A1D8S	(2~{s},4~{s})-4-[(2~{s})-2-azanyl-3-azanylidene-propyl]-5-oxidanylidene-pyrrolidine-2-carboxylic acid
CC1(C)CNC(=O)[C@@H]2C[C@H](C[C@H](NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)OCc5ccccc5)C4(C)C)C=N)C(=O)N2	A1D8T	cg-1039
Clc1ccc(OC[C@@H]2CCN2)cn1	A1D8V	5-[[(2~{s})-azetidin-2-yl]methoxy]-2-chloranyl-pyridine
Cc1c(F)cccc1[C@H]2COC(=N2)N	A1D8X	(4~{s})-4-(3-fluoranyl-2-methyl-phenyl)-1,3-oxazolidin-2-amine
CC(C)c1noc(n1)N2CCC(CC2)COc3ccc(nc3)c4ccc(cc4)[S](C)(=O)=O	A1D8Y	gsk-1292263
Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F	A1D8Z	3,5-bis(trifluoromethyl)aniline
CCC[C@@H]1[C@@H](CC(=O)C(/C)=C/C[C@@H]2O[C@](C)(CCO)C[C@@H]2C)OC(=O)CC1=O	A1D90	(5~{r},6~{r})-6-[(~{e})-5-[(2~{s},3~{s},5~{s})-5-(2-hydroxyethyl)-3,5-dimethyl-oxolan-2-yl]-3-methyl-2-oxidanylidene-pent-3-enyl]-5-propyl-oxane-2,4-dione
CCC[C@@H]1[C@@H](CC(=O)C(/C)=C/C[C@@H]2O[C@@](C)(CCO)C[C@@H]2C)OC(=O)CC1=O	A1D91	(5~{r},6~{r})-6-[(~{e})-5-[(2~{s},3~{s},5~{r})-5-(2-hydroxyethyl)-3,5-dimethyl-oxolan-2-yl]-3-methyl-2-oxidanylidene-pent-3-enyl]-5-propyl-oxane-2,4-dione
NN1C(=S)N=NC(=O)C1=O	A1D92	4-azanyl-3-sulfanylidene-1,2,4-triazine-5,6-dione
O=[S](=O)(Cc1ccccc1)Nc2ccc3nc[nH]c3c2	A1D93	n-(1h-benzo[d]imidazol-5-yl)-1-phenylmethanesulfonamide
Nc1no[n+]([O-])c1C(=O)NCCc2c[nH]cn2	A1D94	4-azanyl-~{n}-[2-(1~{h}-imidazol-4-yl)ethyl]-2-oxidanidyl-1,2,5-oxadiazol-2-ium-3-carboxamide
Cn1nc(C)c(c1C)c2cc(OCC3COC3)cc(c2F)c4ccnc5nc[nH]c45	A1D95	7-[2-fluoranyl-5-(oxetan-3-ylmethoxy)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{h}-imidazo[4,5-b]pyridine
CC(C)[S](=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1	A1D96	~{n}-(6-propan-2-ylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine
CC(C)[S](=O)(=O)c1ccc2nccc(Nc3ccc4sc(nc4c3)C5CCCC5)c2c1	A1D97	2-cyclopentyl-~{n}-(6-propan-2-ylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine
COC(=O)CCC(=O)Nc1ccc(cc1)C#C	A1D98	methyl 4-[(4-ethynylphenyl)amino]-4-oxidanylidene-butanoate
Cc1ccc(O)cc1Nc2ccnc3cc(ccc23)c4ccccn4	A1D99	4-methyl-3-[(7-pyridin-2-ylquinolin-4-yl)amino]phenol
Cc1cc(sc1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)C(c2ccc(Cl)cc2)c3ccc(Cl)cc3	A1D9A	(2~{s})-5-[bis(azanyl)methylideneamino]-2-[[5-[bis(4-chlorophenyl)methyl]-3-methyl-thiophen-2-yl]carbonylamino]pentanoic acid
Nc1nc(Cl)nc2n(cnc12)[C@H]3O[C@@H](CSCCN[C@H](Cc4c[nH]cn4)C(O)=O)[C@@H](O)[C@H]3O	A1D9C	(2s)-2-[2-[[(2s,3s,4r,5r)-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]ethylamino]-3-(1h-imidazol-4-yl)propanoic acid
Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(I)cc3)C(=O)NN4CCCCC4	A1D9D	1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-~{n}-piperidin-1-yl-pyrazole-3-carboxamide
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	A1D9E	[(2~{r})-2-oxidanyl-3-[oxidanyl-[(2~{s},3~{r},5~{r},6~{r})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate
CSc1ccccc1c2ccc(C(=O)N(C)CC3(F)CCCCC3)c(c2)[S](C)(=O)=O	A1D9F	~{n}-[(1-fluoranylcyclohexyl)methyl]-~{n}-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonyl-benzamide
Cc1ccnc(c1)c2cc(C)ccn2	A1D9G	4-methyl-2-(4-methylpyridin-2-yl)pyridine
CC(C)(C)OC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N)C(C)(C)C	A1D9H	tert-butyl n-[(2s)-1-[[(2s)-1-[[(2s)-1-azanylidene-3-[(3s)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
OC(=O)CCC(=O)c1scc(c1)c2c[nH]c3c(F)cccc23	A1D9I	4-[4-(7-fluoranyl-1h-indol-3-yl)thiophen-2-yl]-4-oxidanylidene-butanoic acid
O[C@H]1C[C@H](C1)NC(=O)[C@H](Cc2cn(nn2)c3ccc(cc3)c4ccc(cc4)C#N)NC(=O)C5(CC5)c6ccccc6	A1D9K	~{n}-[(2~{s})-3-[1-[4-(4-cyanophenyl)phenyl]-1,2,3-triazol-4-yl]-1-[(3-oxidanylcyclobutyl)amino]-1-oxidanylidene-propan-2-yl]-1-phenyl-cyclopropane-1-carboxamide
[O-][N+](=O)CCc1cccc2[nH]ccc12	A1D9L	4-(2-nitroethyl)-1~{h}-indole
CCN1CCN(C[C@H]1CCO)C(=O)c2cc(CN3C=C(CC)C(=O)NC3=O)ccc2F	A1D9M	5-ethyl-1-[[3-[(3~{r})-4-ethyl-3-(2-hydroxyethyl)piperazin-1-yl]carbonyl-4-fluoranyl-phenyl]methyl]pyrimidine-2,4-dione
O[C@H]1CN[C@@H]([C@@H]1O)C(O)=O	A1D9O	(2~{s},3~{s},4~{s})-3,4-bis(oxidanyl)pyrrolidine-2-carboxylic acid
Cc1ccc2NC(=O)[C@]3(CC3(Cl)Cl)c2c1	A1D9Q	(3~{s})-1',1'-bis(chloranyl)-5-methyl-spiro[1~{h}-indole-3,2'-cyclopropane]-2-one
COc1cc(CN[C@@H](CO)C(O)=O)nc(Nc2cccc(c2C)c3ccccc3)n1	A1D9R	(2~{s})-2-[[6-methoxy-2-[(2-methyl-3-phenyl-phenyl)amino]pyrimidin-4-yl]methylamino]-3-oxidanyl-propanoic acid
NC(=N)NCCC(O)=O	A1D9S	3-carbamimidamidopropanoic acid
COC(=O)/C=C/C(=O)N[C@@H]1CC[S](=O)(=O)C1	A1D9T	methyl (~{e})-4-[[(3~{r})-1,1-bis(oxidanylidene)thiolan-3-yl]amino]-4-oxidanylidene-but-2-enoate
CC(C)COC(=O)\C=C\C(=O)N[C@@H]1CC[S](=O)(=O)C1	A1D9U	2-methylpropyl (~{e})-4-[[(3~{r})-1,1-bis(oxidanylidene)thiolan-3-yl]amino]-4-oxidanylidene-but-2-enoate
[O-][N+](=O)c1cnc(Cl)nc1N[C@@H]2CC[S](=O)(=O)C2	A1D9W	~{n}-[(3~{r})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-5-nitro-pyrimidin-4-amine
CC(C)(C)CN([C@@H]1CC[S](=O)(=O)C1)c2nc(Cl)ncc2[N+]([O-])=O	A1D9X	~{n}-[(3~{r})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-~{n}-(2,2-dimethylpropyl)-5-nitro-pyrimidin-4-amine
CCOc1ccccc1O[C@H]([C@@H]2CNCCO2)c3ccccc3	A1D9Y	(2~{s})-2-[(~{s})-(2-ethoxyphenoxy)-phenyl-methyl]morpholine
CCC[C@@H]1[C@@H](CC(=O)/C(C)=C/C[C@H](O)[C@@H](C)C/C(C)=C/CO)OC(=O)C=C1O	A1D9Z	(2~{r},3~{r})-4-oxidanyl-3-propyl-2-[(3~{e},6~{s},7~{s},9~{e})-3,7,9-trimethyl-6,11-bis(oxidanyl)-2-oxidanylidene-undeca-3,9-dienyl]-2,3-dihydropyran-6-one
Cn1cc(Nc2ncc3c(Nc4cc(cnc4C)C(=O)NCCN5CCCC5(C)C)nn(C)c3n2)cn1	A1DA1	n-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-({1-methyl-6-[(1-methyl-1h-pyrazol-4-yl)amino]-1h-pyrazolo[3,4-d]pyrimidin-3-yl}amino)pyridine-3-carboxamide
FC(F)(F)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N	A1DA8	n-(trifluoroacetyl)-d-phenylalanyl-3-cyclopropyl-n-{(1z,2s)-1-imino-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-alaninamide
FC(F)(F)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N	A1DAK	n-(trifluoroacetyl)-d-phenylalanyl-n-{(1z,2s)-1-imino-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-phenylalaninamide
COc1cccc2n(Cc3cccc(CNC(=O)C(C)(C)O)c3)nc(N[S](=O)(=O)c4sc(Cl)cc4)c12	A1DAM	n-[(3-{[3-(5-chlorothiophene-2-sulfonamido)-4-methoxy-1h-indazol-1-yl]methyl}phenyl)methyl]-2-hydroxy-2-methylpropanamide
COc1nccnc1N[S](=O)(=O)c2cccc(Cl)c2Cl	A1DAN	2,3-dichloro-n-(3-methoxypyrazin-2-yl)benzene-1-sulfonamide
C[C@@H](Nc1nc(nc(C)c1Cl)N2C[C@@H](C2)[C@H]3CCCN(C3)[C@H]4C[C@@](C)(C4)C(O)=O)c5ccc(Cl)cc5Cl	A1DAO	(1r,3r)-3-{(3r)-3-[1-(5-chloro-4-{[(1r)-1-(2,4-dichlorophenyl)ethyl]amino}-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl}-1-methylcyclobutane-1-carboxylic acid
C[C@@H](n1nc(c2ncc(nc12)N3CC(C3)[C@H]4CCCN(CCO)C4)C(F)(F)F)c5ccc(Cl)cc5Cl	A1DAP	2-[(3r)-3-(1-{1-[(1r)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)-1h-pyrazolo[3,4-b]pyrazin-6-yl}azetidin-3-yl)piperidin-1-yl]ethan-1-ol
CC[C@@H](O)[C@@H](CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC)C[C@@H](C)CCC(=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](C)[C@@H](CC(O)=O)OC(C)=O	A1DAR	linearized tylvalosin
CCCCc1ccc2nc(sc2c1)c3cnn4cccnc34	A1DAY	(8s)-3-(6-butyl-1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine
CC(C)(C)c1cc2C=[N+]3CC[N+]4=Cc5cc(cc(c5O[Co]34Oc2c(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C	A1DD0	(sp-4-2')-[2,2'-{ethane-1,2-diylbis[(azanylylidene-kappan)methanylylidene]}bis(4,6-di-tert-butylphenolato-kappao)]cobalt
C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](CCCCNC(=O)c1ccc(c(c1)C(O)=O)C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24)NC(C)=O)C(N)=O)C(C)=O	A1DEZ	n~2~-acetyl-n~6~-{(4m)-3-carboxy-4-[(10ar)-6-hydroxy-3-oxo-4,10a-dihydro-3h-xanthen-9-yl]benzene-1-carbonyl}-d-lysyl-l-alanyl-d-alpha-glutaminyl-n-[(2r)-3-oxobutan-2-yl]-l-lysinamide
O=C1NC2=C(C=C1)[C@@H](CCC2)NCCCCCCCCCCNc3c4CCCCc4nc5ccccc35	A1E	(5r)-5-{[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]amino}-5,6,7,8-tetrahydroquinolin-2(1h)-one
Oc1ccc(cc1N2C(=O)Nc3cc(ccc23)C(F)(F)F)C(F)(F)F	A1E02	3-[2-oxidanyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1~{h}-benzimidazol-2-one
CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4[C@@]5(C)CO[C@@H](O)[C@@]4(C[C@@H](OC(C)=O)[C@@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C3=CC[C@@]2(C)[C@@H]1C(O)=O	A1E06	enfumafungin
COc1cc(N2CCN(C)CC2)c(cc1Nc3ncc(Cl)c(Nc4ccccc4[P](C)(C)=O)n3)[N+]([O-])=O	A1E1C	5-chloranyl-~{n}4-(2-dimethylphosphorylphenyl)-~{n}2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitro-phenyl]pyrimidine-2,4-diamine
BrCC(=O)NCCc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2cccc(c2)c3ccccc3	A1E1G	2-bromanyl-~{n}-[2-[4-[(3-phenylphenyl)carbamoylsulfamoyl]phenyl]ethyl]ethanamide
OC(=O)c1sc2c(Br)cc(Cl)cc2c1Nc3ccccc3	A1E1J	7-bromanyl-5-chloranyl-3-phenylazanyl-1-benzothiophene-2-carboxylic acid
OC(=O)c1cc2cc(Cl)cc3NC(=O)CCn1c23	A1E1K	6-chloranyl-10-oxidanylidene-1,9-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4(13),5,7-tetraene-2-carboxylic acid
OC(=O)c1[nH]c2c(Br)cc(Cl)cc2c1	A1E1M	7-bromanyl-5-chloranyl-1~{h}-indole-2-carboxylic acid
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OC[C@H](N)C(O)=O	A1E1Q	(2~{s})-2-azanyl-3-[[(2~{r})-3-octadecanoyloxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid
COc1ccc(cc1OC)C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@]6(O)C[C@]35O[C@]24O	A1E26	veratridine
CN1CCC(CC1)c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23	A1E2G	4-fluoranyl-~{n}-[3-(1-methylpiperidin-4-yl)-1~{h}-indol-5-yl]benzamide
C[C@@H](CN1C(=O)N=C(Nc2ccc(Oc3ccccn3)cc2)N(Cc4ccc(Cl)cc4)C1=O)C(O)=O	A1E2N	sivopixant
CC[C@@H](O)[C@@H](CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC)\C=C(C)\C=C\C(=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](C)[C@H](O)CC(O)=O	A1E2O	(3~{r},4~{s},5~{s},6~{r},8~{r},10~{e},12~{e},14~{r},15~{r})-14-[[(2~{r},3~{r},4~{r},5~{r},6~{r})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-5-[(2~{r},3~{r},4~{r},5~{s},6~{r})-4-(dimethylamino)-5-[(2~{s},4~{r},5~{s},6~{s})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-4,8,12-trimethyl-3,15-bis(oxidanyl)-9-oxidanylidene-6-(2-oxidanylideneethyl)heptadeca-10,12-dienoic acid
COC(=O)N[C@@H]1C[S](=O)(=O)C=C1	A1E2R	methyl n-[(3s)-1,1-bis(oxidanylidene)-2,3-dihydrothiophen-3-yl]carbamate
COC1=C(C)C(=O)c2n3C[C@@H]([C@@H](O)c3c(COC(N)=O)c2C1=O)N(C)C	A1E30	[(2~{s},3~{r})-2-(dimethylamino)-6-methoxy-7-methyl-3-oxidanyl-5,8-bis(oxidanylidene)-2,3-dihydro-1~{h}-pyrrolo[1,2-a]indol-4-yl]methyl carbamate
Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC[C@H]3CCN4CCN(CC4)C(=O)Cc5cccc(c5)C#N)C(F)(F)F	A1E3H	~{n}-[4-[(2~{s})-2-[2-[4-[2-(3-cyanophenyl)ethanoyl]piperazin-1-yl]ethyl]piperidin-1-yl]sulfonylphenyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
COC1=C(C)C(=O)C2=C([C@@H](COC(N)=O)[C@@]3(O)[C@@H]4[C@H](CN23)N4C)C1=O	A1E3R	[(4s,6s,7r,8s)-7-hydroxy-11-methoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
COC1=C(C)C(=O)C2=C([C@@H](COC(N)=O)[C@@]3(OC)[C@@H]4[C@H](CN23)N4C)C1=O	A1E3V	[(4s,6s,7r,8s)-7,11-dimethoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@@]3(OC)[C@@H]4[C@H](CN23)N4C)C1=O	A1E3X	[(4s,6s,7r,8r)-7,11-dimethoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
N[C@H](CC(O)=O)c1ccccc1	A1E3Y	(3r)-3-azanyl-3-phenyl-propanoic acid
COC1=C(C)C(=O)c2n3C[C@H]4[C@H](N4C)c3c(COC(N)=O)c2C1=O	A1E3Z	[(4s,6s)-11-methoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl]methyl carbamate
CC[C@H](NC(=O)c1[nH]nc2C(=O)NCCc12)c3ccc(cc3)C(F)(F)F	A1E46	7-oxidanylidene-~{n}-[(1~{s})-1-[4-(trifluoromethyl)phenyl]propyl]-2,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-3-carboxamide
OC(=O)c1ccc(cc1N[S](=O)(=O)c2ccc(cc2)C3=CCOCC3)c4ccc(Cl)cc4	A1E4N	4-(4-chlorophenyl)-2-[[4-(3,6-dihydro-2~{h}-pyran-4-yl)phenyl]sulfonylamino]benzoic acid
OCCNc1c(sc2c(Br)cc(Cl)cc12)C(O)=O	A1E4O	7-bromanyl-5-chloranyl-3-(2-hydroxyethylamino)-1-benzothiophene-2-carboxylic acid
Cc1c([nH]c2ccc(Cl)cc12)C(O)=O	A1E4P	5-chloranyl-3-methyl-1~{h}-indole-2-carboxylic acid
Clc1ccc(cc1)c2ccc(c(N[S](=O)(=O)c3ccc(cc3)c4ccccc4)c2)c5[nH]nnn5	A1E4Q	~{n}-[5-(4-chlorophenyl)-2-(1~{h}-1,2,3,4-tetrazol-5-yl)phenyl]-4-phenyl-benzenesulfonamide
OC(=O)c1ccc(cc1)c2ccc(Cl)cc2	A1E4R	4-(4-chlorophenyl)benzoic acid
Cc1cc2NC(=O)C(=C(c3ccc(F)c4n[nH]cc34)c2c(Cl)n1)N	A1E5A	3-azanyl-5-chloranyl-4-(7-fluoranyl-2h-indazol-4-yl)-7-methyl-1h-1,6-naphthyridin-2-one
Cc1nc2CCCOc2c3c1NC(=O)C(=C3c4ccc(F)c5[nH]ncc45)N	A1E5J	9-azanyl-10-(7-fluoranyl-1h-indazol-4-yl)-6-methyl-2,3,4,7-tetrahydropyrano[2,3-f][1,7]naphthyridin-8-one
COC(=O)C1(CC1)NC(=O)c2nn(Cc3ccc(F)cc3)c4ccccc24	A1E5S	methyl 1-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]carbonylamino]cyclopropane-1-carboxylate
COC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c3ccccc13)[C@@H](C)O	A1E5T	methyl (2~{s},3~{r})-2-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]carbonylamino]-3-oxidanyl-butanoate
CN(C)C(=O)CCS[C@H](SCCC(O)=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1	A1E61	verlukast
Cc1cc(n2cccc2)c(cc1C(=O)NC(N)=N)[S](C)(=O)=O	A1E6D	eniporide
Cc1cc(c(cc1C(=O)NC(N)=N)[S](C)(=O)=O)[S](C)(=O)=O	A1E6E	~{n}-carbamimidoyl-2-methyl-4,5-bis(methylsulfonyl)benzamide
COC(=O)c1ccc2OC[C@H](NC(=O)c3[nH]nc(Cc4ccccc4)n3)C(=O)N(C)c2c1	A1E6Q	methyl (3~{s})-5-methyl-4-oxidanylidene-3-[[3-(phenylmethyl)-1~{h}-1,2,4-triazol-5-yl]carbonylamino]-2,3-dihydro-1,5-benzoxazepine-7-carboxylate
CN1C(=O)[C@H](COc2ccc(cc12)C(=O)NCC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4	A1E6R	(3~{s})-~{n}-(cyclopropylmethyl)-5-methyl-4-oxidanylidene-3-[[5-(phenylmethyl)-4~{h}-1,2,4-triazol-3-yl]carbonylamino]-2,3-dihydro-1,5-benzoxazepine-7-carboxamide
COc1c(O)cc2C[C@@H](C)[C@@H](C)Cc3cc(O)c(OC)c(OC)c3c2c1OC	A1E80	(9~{s},10~{r})-3,4,15,16-tetramethoxy-9,10-dimethyl-tricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14-diol
N[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13	A1EA0	(1~{r},4~{s})-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CCOC[C@H]1[C@H]2CC[C@@H](C[C@@H]1c3ccc(Cl)c(Cl)c3)N2C	A1EA1	(1~{r},2~{r},3~{s},5~{s})-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane
C1NC[C@@]2(C[C@H]12)c3ccc4ccccc4c3	A1EA2	(1~{r},5~{s})-1-naphthalen-2-yl-3-azabicyclo[3.1.0]hexane
CN(C)C[C@@H](c1ccc(OC(=O)c2ccc(C)cc2)cc1)C3(O)CCCCC3	A1EA3	[4-[(1~{r})-2-(dimethylamino)-1-(1-oxidanylcyclohexyl)ethyl]phenyl] 4-methylbenzoate
N[S](=O)(=O)c1cc2c(N[C@H](N[S]2(=O)=O)[C@H]3C[C@@H]4C[C@H]3C=C4)cc1Cl	A1EA4	(3~{r})-3-[(1~{s},2~{s},4~{s})-2-bicyclo[2.2.1]hept-5-enyl]-6-chloranyl-1,1-bis(oxidanylidene)-3,4-dihydro-2~{h}-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
Cc1ncsc1COc2ccc3OCCN(C(=O)N[C@@]4(CO)CCCNC4)c3c2	A1EA5	~{n}-[(3~{s})-3-(hydroxymethyl)piperidin-3-yl]-6-[(4-methyl-1,3-thiazol-5-yl)methoxy]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CCOC(=O)CCC(=O)Nc1ccc(Cl)cc1	A1EA6	ethyl 4-[(4-chlorophenyl)amino]-4-oxidanylidene-butanoate
CC(=O)c1ccc(OC[C@H](O)CN2CCN(CC2)C[C@H](O)COc3ccc(cc3)C(C)=O)cc1	A1EA7	1-[4-[(2~{r})-3-[4-[(2~{s})-3-(4-ethanoylphenoxy)-2-oxidanyl-propyl]piperazin-1-yl]-2-oxidanyl-propoxy]phenyl]ethanone
Cc1c(C)c(Oc2ccnc(NC(=O)C3CC3)c2)ccc1NC(=O)C4=CC=CN(C4=O)c5ccc(F)cc5	A1EAA	~{n}-[4-[2-(cyclopropylcarbonylamino)pyridin-4-yl]oxy-2,3-dimethyl-phenyl]-1-(4-fluorophenyl)-2-oxidanylidene-pyridine-3-carboxamide
CC(C)(C)[CH]=[C@]=[C](Cc1cccc(c1)C#N)C(N)=O	A1EAB	2-[(3-cyanophenyl)methyl]-5,5-dimethyl-hexa-2,3-dienamide
COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc4ccccc4c3)cc12	A1EAC	2-[(1-methoxy-7-naphthalen-2-yloxy-4-oxidanyl-isoquinolin-3-yl)carbonylamino]ethanoic acid
CC1(CCCC2=CC(=O)OC3=C2C(=O)NC(=O)N3)CC1	A1EAD	sch-900271
COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3cccc(CN)c3)cc12	A1EAE	2-[[7-[3-(aminomethyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
O[C@H]1CCN(C1)c2sc(cn2)C(=O)N3CCC4(CCOCC4)C3	A1EAG	8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[(3~{s})-3-oxidanylpyrrolidin-1-yl]-1,3-thiazol-5-yl]methanone
Cc1nn(c2[nH]c3ccccc3n2)c(O)c1C(c4ccccn4)c5c(C)nn(c6[nH]c7ccccc7n6)c5O	A1EAH	2-(1~{h}-benzimidazol-2-yl)-4-[[1-(1~{h}-benzimidazol-2-yl)-3-methyl-5-oxidanyl-pyrazol-4-yl]-pyridin-2-yl-methyl]-5-methyl-pyrazol-3-ol
C/C=C1/CN[C@@H]1C(O)=O	A1EAI	(2~{s},3~{z})-3-ethylideneazetidine-2-carboxylic acid
C\C=C(C)/[C@H](N)C(O)=O	A1EAJ	(~{z},2~{s})-2-azanyl-3-methyl-pent-3-enoic acid
N[C@H](C1CCCC1)C(O)=O	A1EAK	(2~{r})-2-azanyl-2-cyclopentyl-ethanoic acid
C[C@H]1NN(C(=O)[C@@H]1[C@@H]2OC(=O)c3ccccc23)c4[nH]c5ccc(Cl)c(Cl)c5n4	A1EAM	(4~{s},5~{r})-2-[4,5-bis(chloranyl)-1~{h}-benzimidazol-2-yl]-5-methyl-4-[(1~{s})-3-oxidanylidene-1~{h}-2-benzofuran-1-yl]pyrazolidin-3-one
C1CN(CCN1)Cc2cccc3ccccc23	A1EAN	1-(naphthalen-1-ylmethyl)piperazine
CCc1nc2ccccn2c1C(=O)c3cc(Br)c(O)c(c3)C#N	A1EAP	3-bromanyl-5-(2-ethylimidazo[1,2-a]pyridin-3-yl)carbonyl-2-oxidanyl-benzenecarbonitrile
OC(=O)c1ccc(cc1)n2cc[n+](c2)c3ccc(cc3)C(O)=O	A1EAS	4-[3-(4-carboxyphenyl)imidazol-3-ium-1-yl]benzoic acid
OC[C@H]1O[C@H](OCCNC(=O)c2ccc(cc2)n3cc[n+](c3)c4ccc(cc4)C(=O)NCCO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]1O	A1EAT	~{n}-[2-[(2~{s},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethyl]-4-[3-[4-[2-[(2~{s},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamoyl]phenyl]imidazol-3-ium-1-yl]benzamide
OC[C@H]1O[C@H](OCCOCCNC(=O)c2ccc3cc(ccc3c2)C(=O)NCCOCCO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]1O	A1EAU	~{n}2,~{n}6-bis[2-[2-[(2~{s},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethoxy]ethyl]naphthalene-2,6-dicarboxamide
OC(=O)c1ccc2ccc3ccc(nc3c2n1)C(O)=O	A1EAV	1,10-phenanthroline-2,9-dicarboxylic acid
OC[C@H]1O[C@H](OCCOCCNC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)NCCOCCO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]1O	A1EAW	~{n}2,~{n}9-bis[2-[2-[(2~{s},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethoxy]ethyl]-1,10-phenanthroline-2,9-dicarboxamide
C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O	A1EAX	(2~{s},3~{r},4~{s},5~{r},6~{r})-5-[[(1~{s},4~{r},5~{s},6~{s})-3-(hydroxymethyl)-4,5,6-tris(oxidanyl)cyclohex-2-en-1-yl]amino]-6-methyl-oxane-2,3,4-triol
O=C1C(CC[S@@](=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4	A1EAY	sulfinpyrazone
CCC1=NN(CCCN2CCN(CC2)c3cccc(Cl)c3)C(=O)N1CCOc4ccccc4	A1EAZ	2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
CNC(=O)c1ccc(cc1)c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)N[C@@H]4CC[C@H](N)CC4)c2F	A1EB0	~{n}-(4-azanylcyclohexyl)-4-[[2,6-bis(fluoranyl)-3-[4-(methylcarbamoyl)phenyl]phenyl]carbonylamino]-1~{h}-pyrazole-3-carboxamide
CCCCCC(=O)OC/C(=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)[CH]=[C@@]=[C]3C(C)(C)C[C@@H](C[C@@]3(C)O)OC(C)=O	A1EB1	[(2~{z},4~{e},6~{e},8~{e},10~{e},12~{e},14~{e})-2-[2-[(4~{s},6~{r})-4-acetyloxy-2,2,6-trimethyl-6-oxidanyl-cyclohexylidene]ethenyl]-6,11,15-trimethyl-16-oxidanylidene-17-[(1~{s},4~{s},6~{r})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]heptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate
CCC(=O)Nc1cc(ccc1N2CC[C@H](CC2)N(C)C)N([C@@H]3CC[C@H](CC3)Nc4ccc(cn4)C#N)C(=O)NCc5ccccc5	A1EB3	n-[5-[[4-[(5-cyanopyridin-2-yl)amino]cyclohexyl]-[(phenylmethyl)carbamoyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]propanamide
CCCCCCCCCCCC(=O)OC\C(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[CH]=[C@]=[C]1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O)C#C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C	A1EB4	[(2~{z},4~{e},6~{e},8~{e},10~{e},12~{e},14~{e})-17-[(4~{s},6~{r})-4-acetyloxy-2,2,6-trimethyl-6-oxidanyl-cyclohexylidene]-6,11,15-trimethyl-2-[2-[(1~{r},4~{s},6~{r})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]heptadeca-2,4,6,8,10,12,14,16-octaenyl] dodecanoate
CC(C)n1nnc2cc(ccc12)C(O)=O	A1EB5	1-propan-2-ylbenzotriazole-5-carboxylic acid
CC1(C)c2cc(ccc2C(=C3C=C/C(C=C13)=[N+]/4[C@@H]5CC[C@H]/4COC5)c6cc(ccc6C(O)=O)C(=O)NCCOCCOCCCCCCCl)N7[C@@H]8CC[C@H]7COC8	A1EB6	4-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-[(1~{r},5~{s})-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-[(1~{r},5~{s})-3-oxa-8-azoniabicyclo[3.2.1]octan-8-ylidene]anthracen-9-yl]benzoic acid
CN1Cc2nnc([C@@H]3CC[C@H](CC3)Oc4ccccn4)n2c5ccc(Cl)cc5C1	A1EB7	balovaptan
OC(=O)CCC(=O)c1ccccc1	A1EBA	4-oxidanylidene-4-phenyl-butanoic acid
Cn1c(cc2ccc(cc12)c3nc(Nc4ccc(cc4)c5c[nH]nc5)c6occc6n3)C(=O)N7CC(F)(F)C7	A1EBC	[3,3-bis(fluoranyl)azetidin-1-yl]-[1-methyl-6-[4-[[4-(1~{h}-pyrazol-4-yl)phenyl]amino]furo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone
O[S](=O)(=O)C1CCNCC1	A1EBD	piperidine-4-sulfonic acid
CCOC(=O)c1n2ccccc2nc1C3CN(C3)c4cc(C(=O)CNCN(CC)CC)c5ccccc5n4	A1EBE	ethyl 2-[1-[4-[2-(diethylaminomethylamino)ethanoyl]quinolin-2-yl]azetidin-3-yl]imidazo[1,2-a]pyridine-3-carboxylate
O\N=C\C1=NC(=C/c2cc(F)c(O)c(F)c2)\C(=O)N1Cc3cccc4nc[nH]c34	A1EBI	(5z)-3-(3h-benzimidazol-4-ylmethyl)-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-[(e)-hydroxyiminomethyl]imidazol-4-one
CC(C)NC(=O)c1ccc(C)cc1	A1EBJ	4-methyl-~{n}-propan-2-yl-benzamide
COc1cc2CCN3Cc4cc(NC(=O)NCc5ccc(OC(F)(F)F)cc5)ccc4C[C@@H]3c2cc1OC	A1EBK	1-[(13~{a}~{r})-2,3-dimethoxy-6,8,13,13~{a}-tetrahydro-5~{h}-isoquinolino[3,2-a]isoquinolin-10-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea
CC(C)=CCC[C@@](C)(O)C=C	A1EBL	(3~{r})-3,7-dimethylocta-1,6-dien-3-ol
CC(C)C\C=C(C=O)\C(C)C	A1EBM	(~{z})-5-methyl-2-propan-2-yl-hex-2-enal
Clc1ccc(cc1)c2csc3SCC[n+]23	A1EBN	3-(4-chlorophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium
O=C(C[n+]1ccc2ccccc2c1)c3ccccc3	A1EBO	2-isoquinolin-2-ium-2-yl-1-phenyl-ethanone
CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O	A1EBP	(3~{s},8~{a}~{s})-3-(2-methylpropyl)-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CNC(=O)\C=C\c1ccccc1	A1EBQ	(~{e})-~{n}-methyl-3-phenyl-prop-2-enamide
COC(=O)\C=C/C(=O)N(Cc1sc2ccccc2c1)[C@H]3CC[S](=O)(=O)C3	A1EBR	methyl (~{z})-4-[1-benzothiophen-2-ylmethyl-[(3~{s})-1,1-bis(oxidanylidene)thiolan-3-yl]amino]-4-oxidanylidene-but-2-enoate
COC(=O)\C=C/C(=O)NC1CCC(F)(F)CC1	A1EBS	methyl (~{z})-4-[[4,4-bis(fluoranyl)cyclohexyl]amino]-4-oxidanylidene-but-2-enoate
CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)[C@H](CO)c3ccccc3	A1EBT	[(1r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2s)-3-oxidanyl-2-phenyl-propanoate
C[C@@H](CCC=C(C)C)CC=O	A1EBV	(3~{s})-3,7-dimethyloct-6-enal
CN[C@@H]1CCN(C1)c2cc(NCC3CC3)nc(N)n2	A1EBW	adriforant
C[C@@H](Oc1ccc(cc1C(=O)N2C[C@@H]3C[C@@]3(C2)c4cc(on4)C(F)(F)F)[S](C)(=O)=O)C(F)(F)F	A1EBX	iclepertin
CC[C@@H]1C[C@@H]2C[C@H]3\C=C/C=C/C(=O)NCCC[C@@H]4NC(=O)C(=C(O)/C=C/C=C/[C@H](O)[C@H]3[C@@H]2[C@H]1C)/C4=O	A1EBZ	(1z,3e,5e,7s,8r,9s,10s,11r,13r,15s,16z,18e,24s)-11-ethyl-2,7-dihydroxy-10-methyl-21,25-diazatetracyclo[22.2.1.08,15.09,13]heptacosa-1,3,5,16,18-pentaene-20,26,27-trione
CCOc1ccc2OCC(=Cc2c1)C(=O)NCc3oc(C)c(c3)C(O)=O	A1EC0	5-[[(6-ethoxy-2~{h}-chromen-3-yl)carbonylamino]methyl]-2-methyl-furan-3-carboxylic acid
CSc1ccc(Oc2ccc(c(N)c2Cl)[N+]([O-])=O)cc1	A1EC1	2-chloranyl-3-(4-methylsulfanylphenoxy)-6-nitro-aniline
CCOc1ccc(Oc2ccc(c(N)c2Cl)[N](=O)=O)cc1	A1EC2	2-chloranyl-3-(4-ethoxyphenoxy)-6-nitro-aniline
CCOc1ccc2OC[C@@H](Cc2c1)C(=O)N(Cc3oc(C)c(c3)C(O)=O)Cc4oc(C)c(c4)C(O)=O	A1EC3	5-[[(4-carboxy-5-methyl-furan-2-yl)methyl-[[(3~{r})-6-ethoxy-3,4-dihydro-2~{h}-chromen-3-yl]carbonyl]amino]methyl]-2-methyl-furan-3-carboxylic acid
CN(Cc1ccc(cc1)C(O)=O)C(=O)C2=Cc3ccc(F)cc3OC2	A1EC4	4-[[(7-fluoranyl-3,4-dihydro-2~{h}-chromen-3-yl)carbonyl-methyl-amino]methyl]benzoic acid
CCc1sc(N[S](=O)(=O)c2ccc(NC(=S)NC(=O)CCc3ccc(F)cc3)cc2)nn1	A1EC5	~{n}-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-fluorophenyl)propanamide
CN(Cc1oc(C)c(c1)C(O)=O)C(=O)CCc2onc(n2)C3CC3	A1EC7	5-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl-methyl-amino]methyl]-2-methyl-furan-3-carboxylic acid
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCCNc1ccc(c2nonc12)[N+]([O-])=O	A1EC8	~{n}-[(~{e},2~{s},3~{r})-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1,3-bis(oxidanyl)octadec-4-en-2-yl]octadecanamide
CCNC(=O)c1ccc(C)cc1	A1EC9	~{n}-ethyl-4-methyl-benzamide
COC(=O)\C=C/C(=O)N(CC(C)(C)C)[C@H]1CC[S](=O)(=O)C1	A1ECA	methyl 4-[[(3~{s})-1,1-bis(oxidanylidene)thiolan-3-yl]-(2,2-dimethylpropyl)amino]-4-oxidanylidene-but-2-enoate
CC(C)(C)C1=NCCc2c1[nH]c3ccccc23	A1ECB	1-~{tert}-butyl-4,9-dihydro-3~{h}-pyrido[3,4-b]indole
CCNC(=O)N[S](=O)(=O)c1sc(CC(C)C)cc1c2ccc(Cn3c(C=O)c(OC)nc3c4ccccc4)cc2	A1ECD	1-ethyl-3-[3-[4-[(5-methanoyl-4-methoxy-2-phenyl-imidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-urea
Cc1[nH]c2CCN(C(=O)c3ccc(NC(=O)c4ccccc4c5ccccc5)cc3)c6ccccc6c2n1	A1ECE	conivaptan
Cc1ccccc1C(=O)Nc2ccc(c(C)c2)C(=O)N3CCC[C@H](O)c4cc(Cl)ccc34	A1ECF	tolvaptan
CNC(=O)[C@H](N)CCCc1ccccc1	A1ECH	(2~{r})-2-azanyl-~{n}-methyl-5-phenyl-pentanamide
N[C@@H](CSC(=O)CCCC(O)=O)C(O)=O	A1ECI	5-[(2r)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-5-oxidanylidene-pentanoic acid
C[S](=O)(=O)N[C@@H](Cc1ccc(F)cc1)C(O)=O	A1ECK	(2s)-3-(4-fluorophenyl)-2-(methylsulfonylamino)propanoic acid
C[S](=O)(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(O)=O	A1ECL	(2s)-3-[3,5-bis(fluoranyl)phenyl]-2-(methylsulfonylamino)propanoic acid
CC(C)(C)[C@H](N[S](C)(=O)=O)C(O)=O	A1ECM	(2s)-3,3-dimethyl-2-(methylsulfonylamino)butanoic acid
OC(=O)[C@@H]1CCCNN1	A1ECN	(3~{s})-1,2-diazinane-3-carboxylic acid
COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Nc4ccc5[nH]ncc5c4)c6cc7OCOc7cc26	A1ECQ	(5~{s},5~{a}~{s},8~{a}~{r},9~{r})-5-(1~{h}-indazol-5-ylamino)-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{h}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CCc1nc2c(C)nc(C)cc2n1c3ccc(CCNC(=O)N[S](=O)(=O)c4ccc(C)cc4)cc3	A1ECR	grapiprant
COc1ccc2cc(OCC3(CN(C3)C(=O)c4ccc(F)cc4)C(O)=O)ccc2c1	A1ECS	pf-04418948
COc1cc(N2CCC(CC2)N3CCN(C)CC3)c(NC(=O)C(Cl)Cl)cc1Nc4ncc(Cl)c(Nc5ccccc5[P](C)(C)=O)n4	A1ECU	2,2-bis(chloranyl)-~{n}-[5-[[5-chloranyl-4-[(2-dimethylphosphorylphenyl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethanamide
COC(=O)[C@H]1C(=O)C2=C(C)C3=Cc4n5c(C=C6C(=C(C)C7=[N@+]6[Mg]58[N@]9C(=C7)C(=C(\C=C\C(O)=O)C9=C1C2=[N@@+]38)C)C=C)c(C(=O)OC)c4C=C	A1ECV	chlorophyll c3
CCCCCC/C=C/CCCCCCCCCc1cccc(O)c1C(O)=O	A1ECX	2-[(~{e})-heptadec-10-enyl]-6-oxidanyl-benzoic acid
COC(=O)c1cccc(N[S](=O)(=O)c2cccnc2Nc3ccc(Cl)cc3Cl)c1	A1ECY	methyl 3-[[2-[(2,4-dichlorophenyl)amino]pyridin-3-yl]sulfonylamino]benzoate
CCOc1ccc2OC[C@H](Cc2c1)C(=O)N(C)Cc3oc(C)c(c3)C(O)=O	A1ECZ	5-[[[(3~{s})-6-ethoxy-3,4-dihydro-2~{h}-chromen-3-yl]carbonyl-methyl-amino]methyl]-2-methyl-furan-3-carboxylic acid
OCc1cccc2[nH]ccc12	A1ED0	1h-indol-4-ylmethanol
CN(C)c1ccc(CN)cc1	A1ED1	4-(aminomethyl)-n,n-dimethyl-aniline
CN1C=CC=CC1=O	A1ED2	1-methylpyridin-2-one
CC(=O)Nc1cc(N)ccc1C	A1ED3	n-(5-azanyl-2-methyl-phenyl)ethanamide
OCc1ccc2nc[nH]c2c1	A1ED4	3h-benzimidazol-5-ylmethanol
Nc1ccc2COCc2c1	A1ED5	1,3-dihydro-2-benzofuran-5-amine
Nc1scnn1	A1ED7	1,3,4-thiadiazol-2-amine
NC(=O)Cc1ccc(O)cc1	A1ED8	2-(4-hydroxyphenyl)ethanamide
CC(=O)c1c[nH]cc1	A1ED9	1-(1h-pyrrol-3-yl)ethanone
CNC(=O)c1ccc(C=O)cc1	A1EDA	4-methanoyl-~{n}-methyl-benzamide
Cc1ccc(cc1)C(=O)NC2CC2	A1EDB	~{n}-cyclopropyl-4-methyl-benzamide
O=Cc1ccnc2[nH]ccc12	A1EDC	1~{h}-pyrrolo[2,3-b]pyridine-4-carbaldehyde
C[S](=O)(=O)N[C@H](CCCCN)C(O)=O	A1EDD	n-methylsulfonyl-d-lysine
Nc1c(Cl)c(Oc2ccc3CCCc3c2)ccc1[N+]([O-])=O	A1EDE	2-chloranyl-3-(2,3-dihydro-1~{h}-inden-5-yloxy)-6-nitro-aniline
CCc1cccc(Oc2ccc(c(N)c2Cl)[N+]([O-])=O)c1	A1EDF	2-chloranyl-3-(3-ethylphenoxy)-6-nitro-aniline
Nc1c(Cl)c(Oc2ccc3OCOc3c2)ccc1[N+]([O-])=O	A1EDG	3-(1,3-benzodioxol-5-yloxy)-2-chloranyl-6-nitro-aniline
Nc1c(Cl)c(Oc2ccc3OC(F)(F)Oc3c2)ccc1[N+]([O-])=O	A1EDH	3-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]oxy]-2-chloranyl-6-nitro-aniline
Nc1c(Cl)c(Oc2ccc3ncoc3c2)ccc1[N+]([O-])=O	A1EDI	3-(1,3-benzoxazol-6-yloxy)-2-chloranyl-6-nitro-aniline
COc1ccc2NC(=O)C(=Cc2c1)[C@@H](N3CCN(CC3)C4CCCCC4)c5nnnn5CCc6ccccc6	A1EDJ	3-[(~{r})-(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)-1,2,3,4-tetrazol-5-yl]methyl]-6-methoxy-1~{h}-quinolin-2-one
CC[C@@H]1C[C@@H]2C[C@@H]3\C=C\C=C\C(=O)NCCC[C@@H]4NC(=O)C(=C(O)/C=C/C=C/[C@H](O)[C@H]3[C@@H]2[C@H]1C)/C4=O	A1EDK	(1z,3z,5z,7s,8r,9s,10s,11r,13r,15r,16z,18z,24s)-11-ethyl-2,7-dihydroxy-10-methyl-21,25-diazatetracyclo[22.2.1.08,15.09,13]heptacosa-1,3,5,16,18-pentaene-20,26,27-trione
OC(=O)c1ccc(cc1O)c2nc(n3cccnc23)C(=O)c4c(Cl)cccc4C5CC5	A1EDL	4-[6-(2-chloranyl-6-cyclopropyl-phenyl)carbonylimidazo[1,5-a]pyrimidin-8-yl]-2-oxidanyl-benzoic acid
COc1ccc(cc1Cl)N2[C@@H](CCCC2=O)c3nc(cn3C[C@H](C)N4CCOCC4)c5ccc6onc(C)c6c5	A1EDM	(6~{s})-1-(3-chloranyl-4-methoxy-phenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2~{s})-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one
COc1ccc(cc1Cl)N2[C@@H](CCC2=O)c3nc(cn3C[C@@H](C)N4CCOCC4)c5ccc6onc(C)c6c5	A1EDN	(5~{s})-1-(3-chloranyl-4-methoxy-phenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2~{r})-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one
COc1ccc(cc1Cl)N2[C@@H](CCC2=O)c3nc(cn3C[C@H](C)N4CCOCC4)c5ccc6onc(C)c6c5	A1EDO	(5~{s})-1-(3-chloranyl-4-methoxy-phenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2~{s})-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one
CC[C@@H]1[C@H](C)C[C@H]2[C@H]1C=C[C@@H]3/C=C/C=C/C(=O)NCCC[C@@H]4NC(=O)C(=C(O)/C=C/C=C/[C@H]23)/C4=O	A1EDR	(1z,3e,5e,7r,8s,10r,11r,12s,15s,16e,18e,25s)-11-ethyl-2-hydroxy-10-methyl-21,26-diazatetracyclo[23.2.1.07,15.08,12]octacosa-1,3,5,13,16,18-hexaene-20,27,28-trione
CCOC[C@H]1CC2=C(CN1Cc3cccc(F)c3)C(=O)N(Cc4ccc(Cl)cc4)C5=NCCN25	A1EDS	(12~{r})-7-[(4-chlorophenyl)methyl]-12-(ethoxymethyl)-11-[(3-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-8-one
Nc1c(Cl)c(Oc2ccc3ocnc3c2)ccc1[N+]([O-])=O	A1EDT	3-(1,3-benzoxazol-5-yloxy)-2-chloranyl-6-nitro-aniline
OC12CC3C[C@H](C1)C(=O)[C@@H](C3)C2	A1EDX	idramantone
Nc1ccc(CC(O)=O)cc1	A1EDY	2-(4-aminophenyl)ethanoic acid
OC(=O)CCC(=O)c1sccc1	A1EDZ	4-oxidanylidene-4-thiophen-2-yl-butanoic acid
CC(C)(COP(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O	A1EE0	3-[2-[3-[[(2r)-4-bis(oxidanyl)phosphanyloxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxidanylidene-propanoic acid
Cc1ccc(cc1)c2[nH]nc3C(=O)N([C@H](c4ccccc4)c23)c5ccc(O)cc5	A1EE1	(4~{r})-5-(4-hydroxyphenyl)-3-(4-methylphenyl)-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
O=C1CCCN1c2cccc(c2)C(=O)Nc3ccccc3C(=O)NC4CC4	A1EE2	~{n}-cyclopropyl-2-[[3-(2-oxidanylidenepyrrolidin-1-yl)phenyl]carbonylamino]benzamide
O=[S]1(=O)CCN(CC1)CC#C	A1EE3	4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide
CON([C@@H](C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c2cn(C)nc2C(F)F	A1EE4	pydiflumetofen
OCCCC(=O)NCc1ccc(F)cc1	A1EE6	n-[(4-fluorophenyl)methyl]-4-oxidanyl-butanamide
CCN[S](=O)(=O)c1ccc(F)cc1	A1EE7	n-ethyl-4-fluoranyl-benzenesulfonamide
CN1CCCN(CC1)c2ccccc2CO	A1EE8	[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methanol
O[P](O)(=O)C(Cn1ccnc1)[P](O)(O)=O	A1EE9	(2-imidazol-1-yl-1-phosphono-ethyl)phosphonic acid
CN1CCN(C)C1=O	A1EEA	1,3-dimethylimidazolidin-2-one
Fc1ccc2C(=O)NSc2c1	A1EEB	6-fluoranyl-1,2-benzothiazol-3-one
C[C@@H](n1cnc2cnc(cc12)c3ccccc3[C@@H](C)C(O)=O)c4c(Cl)ccc(C5CC5)c4Cl	A1EEC	(2~{r})-2-[2-[1-[(1~{r})-1-[2,6-bis(chloranyl)-3-cyclopropyl-phenyl]ethyl]imidazo[4,5-c]pyridin-6-yl]phenyl]propanoic acid
FC(F)(F)CCCNC(=O)N1CCC(=O)N2[C@@H]1CN(Cc3cccc4ccccc34)C(=O)[C@@H]2CCCN=[N+]=[N-]	A1EEE	(6~{s},9~{a}~{s})-6-(3-azidopropyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{n}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{h}-pyrazino[1,2-a]pyrimidine-1-carboxamide
O=C1CCN([C@H]2CN(Cc3cccc4ccccc34)C(=O)[C@H](Cc5[nH]cnc5)N12)C(=O)NCc6ccccc6	A1EEF	(6~{s},9~{a}~{s})-6-(1~{h}-imidazol-5-ylmethyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{n}-(phenylmethyl)-3,6,9,9~{a}-tetrahydro-2~{h}-pyrazino[1,2-a]pyrimidine-1-carboxamide
CC(C)C[C@@H]1N2[C@H](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccccc5	A1EEG	(6~{s},9~{a}~{s})-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{n}-(phenylmethyl)-3,6,9,9~{a}-tetrahydro-2~{h}-pyrazino[1,2-a]pyrimidine-1-carboxamide
CC[C@H](C)[C@@H]1N2[C@H](CN(Cc3ccc(OC)c4ccccc34)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F	A1EEK	(6~{s},9~{a}~{s})-6-[(2~{s})-butan-2-yl]-8-[(4-methoxynaphthalen-1-yl)methyl]-4,7-bis(oxidanylidene)-~{n}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{h}-pyrazino[1,2-a]pyrimidine-1-carboxamide
CC[C@H](C)CNC(=O)N1CCC(=O)N2[C@@H]1CN(Cc3cccc4ccccc34)C(=O)[C@@H]2[C@@H](C)CC	A1EEL	(6~{s},9~{a}~{s})-6-[(2~{s})-butan-2-yl]-~{n}-[(2~{s})-2-methylbutyl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-3,6,9,9~{a}-tetrahydro-2~{h}-pyrazino[1,2-a]pyrimidine-1-carboxamide
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)Oc2ccc(cc2)C=C3C(=O)NC(=O)NC3=O	A1EEN	[4-[[2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]methyl]phenyl] (2~{s})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
OC(=O)c1cccc(N[S](=O)(=O)c2cccnc2Nc3ccc(Cl)cc3Cl)c1	A1EEQ	3-[[2-[(2,4-dichlorophenyl)amino]pyridin-3-yl]sulfonylamino]benzoic acid
CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@H](O[P](O)(O)=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC	A1EER	[(2r)-2-dodecanoyloxy-3-[oxidanyl-[(2r,3r,5s,6r)-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] dodecanoate
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OC[C@@H](O)CO	A1EET	[(2~{r})-3-[[(2~{s})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propyl] (9~{z},12~{z})-octadeca-9,12-dienoate
C[C@@H](Oc1ccc2[nH]nc(Nc3c(F)cc(cc3NC(=O)[C@@H](CC4CC4)C#N)N5CCC(CC5)N6CCOCC6)c2c1)c7c(Cl)cncc7Cl	A1EEW	(2~{s})-~{n}-[2-[[5-[(1~{r})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{h}-indazol-3-yl]amino]-3-fluoranyl-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-2-cyano-3-cyclopropyl-propanamide
CCC(=O)Nc1cccc(F)c1C(=O)Nc2n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23	A1EEX	~{n}-[5-[(1~{r})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{h}-indazol-3-yl]-2-fluoranyl-6-(propanoylamino)benzamide
CCCNC(=O)N[S](=O)(=O)c1ccc(Cl)cc1	A1EEY	chlorpropamide
CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O	A1EEZ	(2~{r},3~{r},4~{s},5~{r})-2-acetamido-3,4,5,6-tetrakis(oxidanyl)hexanoic acid
COc1cc(OC)cc(c1)c2cc(n3ccccc23)C(C)=O	A1EF0	1-[1-(3,5-dimethoxyphenyl)indolizin-3-yl]ethanone
COc1cc(cc(OC)c1OCc2ccccc2)C(=O)NCC3(CCCC3)N(C)C	A1EF1	~{n}-[[1-(dimethylamino)cyclopentyl]methyl]-3,5-dimethoxy-4-phenylmethoxy-benzamide
CC(C)=CCCC(/C)=C/CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\CCC=C(C)C	A1EF2	(6~{e},8~{e},10~{e},12~{e},14~{e},16~{e},18~{e},20~{e},22~{e},26~{e})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene
CCCCOc1c(OC)cc(cc1OC)C(=O)NCC2(CCOCC2)N(C)C	A1EF3	4-butoxy-~{n}-[[4-(dimethylamino)oxan-4-yl]methyl]-3,5-dimethoxy-benzamide
COc1ccc(Nc2c(F)cc(cc2Cl)c3c(C)onc3C)c(c1)C(O)=O	A1EF4	2-[[2-chloranyl-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoranyl-phenyl]amino]-5-methoxy-benzoic acid
Cc1[nH]nc(C)c1c2cc(Cl)c(Nc3ccsc3C(O)=O)c(Cl)c2	A1EF5	3-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1h-pyrazol-4-yl)phenyl]amino]thiophene-2-carboxylic acid
CNC(=O)\C=C\S	A1EF6	(z)-n-methyl-3-sulfanyl-prop-2-enamide
COc1ccccc1NC(=O)c2ccccc2[SeH]	A1EF7	n-(2-methoxyphenyl)-2-selanyl-benzamide
[O-][N+](=O)c1ccc2cc[nH]c2c1	A1EF8	6-nitro-1~{h}-indole
Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC[C@H]3CCN4CCOCC4)C(F)(F)F	A1EF9	2-methyl-~{n}-[4-[(2~{s})-2-(2-morpholin-4-ylethyl)piperidin-1-yl]sulfonylphenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
OCc1ccc2ncccc2c1	A1EFA	6-quinolinylmethanol
CN1CCN(CC1)c2cccc(N)c2	A1EFB	3-(4-methylpiperazin-1-yl)aniline
OCc1cccc(c1)c2cncnc2	A1EFC	(3-pyrimidin-5-ylphenyl)methanol
OCc1cccc2CCOc12	A1EFD	2,3-dihydro-1-benzofuran-7-ylmethanol
OCc1ccc2nsnc2c1	A1EFE	2,1,3-benzothiadiazol-5-ylmethanol
Cn1nc(C)cc1CO	A1EFF	(2,5-dimethylpyrazol-3-yl)methanol
Cc1occc1C(O)=O	A1EFG	2-methylfuran-3-carboxylic acid
C[n]1c(sc2ccccc12)\C=C\C=C3/C=CN(CCO)c4ccccc34	A1EFK	2-[(4~{e})-4-[(~{e})-3-(3-methyl-1,3-benzothiazol-2-yl)prop-2-enylidene]quinolin-1-yl]ethanol
CNc1ccc(cn1)c2ccc(\C=C\c3sc4cc(OC[C@@H](O)CF)ccc4n3)nc2	A1EFL	(2~{r})-1-fluoranyl-3-[[2-[(~{e})-2-[5-[6-(methylamino)pyridin-3-yl]pyridin-2-yl]ethenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)CO[P](O)(=O)OC[C@@H](O)CO	A1EFM	[(2~{r})-1-[[(2~{s})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-3-nonanoyloxy-propan-2-yl] decanoate
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=N)N(Cc4ccccc4)C=Nc23	A1EFN	[(2r,3s,5r)-5-[6-azanylidene-1-(phenylmethyl)purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Cc1cccc(n1)C(O)=O	A1EFO	6-methylpyridine-2-carboxylic acid
COc1ccsc1C(O)=O	A1EFP	3-methoxythiophene-2-carboxylic acid
CC(=O)c1cc[nH]n1	A1EFQ	1-(1h-pyrazol-3-yl)ethanone
COc1cc(\C=C\C)ccc1OC[C@@H](O)CN2CCN(CC2)Cc3ccccc3	A1EFR	(2~{s})-1-[2-methoxy-4-[(~{e})-prop-1-enyl]phenoxy]-3-[4-(phenylmethyl)piperazin-1-yl]propan-2-ol
COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5OC)ccc1[C@H]6NC(=NC6=O)NCCC[C@H](N)C(O)=O	A1EFT	(2~{s})-2-azanyl-5-[[(5~{r})-5-[4-[[9-chloranyl-7-(2-fluoranyl-6-methoxy-phenyl)-5~{h}-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxy-phenyl]-4-oxidanylidene-1,5-dihydroimidazol-2-yl]amino]pentanoic acid
COC(C)(C)C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\CC\C=C(C)\CCC=C(C)C	A1EFU	(4~{e},16~{e},26~{e})-2-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one
CCN(CC)c1ccc(c(O)c1)C(=O)c2ccccc2C(O)=O	A1EFV	2-[4-(diethylamino)-2-oxidanyl-phenyl]carbonylbenzoic acid
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1F	A1EFW	(2~{s},3~{r},4~{r},5~{s},6~{r})-5-fluoranyl-6-(hydroxymethyl)oxane-2,3,4-triol
COc1ccc(cc1)[S](=O)(=O)NCCc2[nH]cnc2	A1EFY	~{n}-[2-(1~{h}-imidazol-5-yl)ethyl]-4-methoxy-benzenesulfonamide
CCC(=O)c1cc(c2cc(OC)c(Cn3ccnc3)c(OC)c2)c4ccccn14	A1EFZ	1-[1-[4-(imidazol-1-ylmethyl)-3,5-dimethoxy-phenyl]indolizin-3-yl]propan-1-one
OB1COc2ccc(Cn3cccn3)c(C(O)=O)c2O1	A1EG0	2-oxidanyl-7-(pyrazol-1-ylmethyl)-3~{h}-1,4,2-benzodioxaborinine-8-carboxylic acid
N[C@@H](CCCCN1[C@@H](O)c2cc(CN3CCN(CC3)c4nc(Nc5[nH]nc(c5)C6CC6)cc(n4)C(=O)NCC#C)ccc2C1=N)C(O)=O	A1EG1	(2~{s})-2-azanyl-6-[(1~{s})-3-azanylidene-6-[[4-[4-[(3-cyclopropyl-1~{h}-pyrazol-5-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1-oxidanyl-1~{h}-isoindol-2-yl]hexanoic acid
OC(=O)CCc1cccc(O)c1O	A1EG2	3-[2,3-bis(oxidanyl)phenyl]propanoic acid
C[C@@H]1CC2=C(CN1Cc3cccc(c3)C#N)C(=O)NC(=N2)NCc4ccc(Br)cc4	A1EG3	3-[[(7~{r})-2-[(4-bromophenyl)methylamino]-7-methyl-4-oxidanylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzenecarbonitrile
CC(=C)c1ccccn1	A1EG5	2-prop-1-en-2-ylpyridine
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O	A1EG7	(1s,3r,4r,5r)-3-[(e)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid
CN(C)CCc1c[nH]c2ccc(O)cc12	A1EG8	bufotenin
C[N](C)(C)CCc1c[nH]c2ccc(O)cc12	A1EG9	cinobufotenine
Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCCC3)C(F)(F)F	A1EGA	2-methyl-~{n}-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
Clc1ccc2n[nH]cc2c1	A1EGB	5-chloranyl-2~{h}-indazole
Cc1cc(N)c2nc(N)sc2c1	A1EGD	6-methyl-1,3-benzothiazole-2,4-diamine
OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O	A1EGE	d-allulose
C\C=C(C)\[C@H]1C/C=C/C=C(\C)CC[C@@H](O)[C@@](C)(O)C(=S)\C=C2/N[C@](C)([C@@H](O)S2)C3=N[C@@H](CS3)C(=O)O1	A1EGF	forazoline c
COc1cc(CC(=O)N2CCC(CC2)NC(=O)NCc3ccc(OC(F)(F)F)cc3)cc(OC)c1	A1EGG	1-[1-[2-(3,5-dimethoxyphenyl)ethanoyl]piperidin-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea
CC(=O)O[C@@H](C[C@@H](O)CCO)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)CCO	A1EGH	[(3s,5s,7s,9r,11s,13s)-1,3,7,9,11,13,15-heptakis(oxidanyl)pentadecan-5-yl] ethanoate
COCCOCCOCC[n+]1ccc(/C=C/c2sc(cc2)c3ccc4cc(ccc4c3)N(C)CCO)cc1	A1EGK	2-[[6-[5-[(~{e})-2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]thiophen-2-yl]naphthalen-2-yl]-methyl-amino]ethanol
C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](C[C@@H](O)C[C@@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)CCO)OC(C)=O)OC(C)=O	A1EGL	[(2s,4s,6s,8s,10r,12r,14r,16r,18r,20r)-12-acetyloxy-2,4,6,10,14,16,18,20,22-nonakis(oxidanyl)docosan-8-yl] ethanoate
Cn1cc(C(=O)Nc2cccc3[C@@H]4CC[C@@H](C4=C(Cl)Cl)c23)c(n1)C(F)F	A1EGM	(1s,4r)-benzovindiflupyr 
Cn1cc2cc(N=C3NC(=O)N(C(=O)N3Cc4cc(F)c(F)cc4F)c5cncc(O[C@H]6CCOC6)c5)c(Cl)cc2n1	A1EGN	(6~{e})-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[5-[(3~{s})-oxolan-3-yl]oxypyridin-3-yl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazinane-2,4-dione
COc1cncc(c1)N2C(=O)NC(=Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(Cl)c(F)cc5Oc6ccc(F)cc6)C2=O	A1EGP	(6e)-1-[[5-chloranyl-4-fluoranyl-2-(4-fluoranylphenoxy)phenyl]methyl]-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-(5-methoxypyridin-3-yl)-1,3,5-triazinane-2,4-dione
Cn1cc2cc(NC3=NC(=O)N(C(=O)N3Cc4cc(F)c(F)cc4F)c5cccnc5)c(Cl)cc2n1	A1EGQ	6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-pyridin-3-yl-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
COCCOc1cncc(c1)N2C(=O)NC(=Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(ccc5C)C#N)C2=O	A1EGR	3-[[(6e)-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[5-(2-methoxyethoxy)pyridin-3-yl]-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-4-methyl-benzenecarbonitrile
Cn1cc2cc(N=C3NC(=O)N(C(=O)N3Cc4cc(Cl)c(F)cc4Oc5ccc(C#N)c(F)c5)c6cncc(C)c6)c(Cl)cc2n1	A1EGS	4-[4-chloranyl-2-[[(6e)-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-(5-methylpyridin-3-yl)-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-5-fluoranyl-phenoxy]-2-fluoranyl-benzenecarbonitrile
OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O	A1EGT	apigetrin
OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O	A1EGV	astragalin
O[C@@H]1CO[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H]1O	A1EGW	quercetin 3-o-xyloside
O[C@H]1CO[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H]1O	A1EGX	guaijaverin
OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C(=COc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O	A1EGY	genistin
Clc1ccc2COC3(CCN(CC3)C(=O)c4cncc5ccccc45)c2c1	A1EH0	(5-chloranylspiro[1~{h}-2-benzofuran-3,4'-piperidine]-1'-yl)-isoquinolin-4-yl-methanone
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c(C)[nH]nc3C)c2C(=O)N4C[C@H](O)CO4	A1EH2	ar-c155858 
OCCCN1C(=O)[N@]2CCCCCCOc3cc(Oc4nc2c(n4Cc5ccc(Cl)cc5)C1=O)ccc3F	A1EH7	(e)-1-(4-chlorobenzyl)-3-fluoro-1-(3-hydroxypropyl)-1,1,1,1-tetrahydro-1h-2,4-dioxa-1(8,3)-purina-3(1,3)-benzenacyclodecaphane-1,1-dione
COc1cc(c(OC)cc1[C@H](C)O)c2cc(n3ccccc23)C(C)=O	A1EHA	1-[1-[2,5-dimethoxy-4-[(1~{s})-1-oxidanylethyl]phenyl]indolizin-3-yl]ethanone
Cc1sc(CO)c(C)n1	A1EHB	(2,4-dimethyl-1,3-thiazol-5-yl)methanol
OCc1ccc2nccn2c1	A1EHC	imidazo[1,2-a]pyridin-6-ylmethanol
Cn1nc(CO)c2ccccc12	A1EHD	(1-methylindazol-3-yl)methanol
Nc1cccc2ncccc12	A1EHE	quinolin-5-amine
Cc1csc(c1)C(N)=O	A1EHF	4-methylthiophene-2-carboxamide
CC(=O)Nc1ccccc1F	A1EHG	~{n}-(2-fluorophenyl)ethanamide
COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCN4CCC5(CCOC5)CC4)cc3)c6ccccc26	A1EHH	~{n}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propanamide
Oc1ccnc(n1)C(F)(F)F	A1EHL	2-(trifluoromethyl)pyrimidin-4-ol
OC(=O)[C@H]1Cc2c[nH]c3cccc(S1)c23	A1EHM	(6~{r})-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraene-6-carboxylic acid
CC1(C)[C@@H](Sc2cccc3[nH]cc1c23)C(O)=O	A1EHN	(6~{r})-5,5-dimethyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid
NC(=O)c1c(F)cccc1F	A1EHO	2,6-bis(fluoranyl)benzamide
Cc1onc(C)c1CO	A1EHP	(3,5-dimethyl-1,2-oxazol-4-yl)methanol
NCCOc1ccccc1	A1EHQ	2-phenoxyethanamine
Cc1onc(c1)C(=O)NN	A1EHR	5-methyl-1,2-oxazole-3-carbohydrazide
CC(=O)NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O	A1EHT	n4-acetylcytidine
COC(=O)c1c(N)n(Cc2ccc(F)cc2)c3nc4ccccc4nc13	A1EHU	methyl 2-azanyl-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNC(=O)c3ccc(C(O)=O)c(c3)C4=C5C=CC(C=C5Oc6cc(ccc46)N(C)C)=[N+](C)C	A1EHX	[9-[5-[2-[4-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,6-dimethoxy-phenoxy]ethylcarbamoyl]-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
Cc1nccn1c2ccccc2N	A1EHY	2-(2-methylimidazol-1-yl)aniline
CCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1C	A1EI0	1-hexadecyl-2-methyl-3-(phenylmethyl)imidazol-3-ium
OCCCCCOc1ccc(cc1)c2ccc(C=O)c(c2)C#C	A1EI1	2-ethynyl-4-[4-(5-oxidanylpentoxy)phenyl]benzaldehyde
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccccc4C(O)=O)=[N+](C)C)c1	A1EI4	[9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]3(C)OCC[C@H]23	A1EI5	(3~{a}~{r},5~{a}~{s},9~{a}~{s},9~{b}~{r})-3~{a},6,6,9~{a}-tetramethyl-2,4,5,5~{a},7,8,9,9~{b}-octahydro-1~{h}-benzo[e][1]benzofuran
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3[C@H]1O	A1EI6	(7s,9r,10r)-7-[(2r,4s,5s,6s)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethyl-4-methoxy-6,9,10,11-tetrakis(oxidanyl)-8,10-dihydro-7h-tetracene-5,12-dione
CNC(=O)OC[C@H](N)C(O)=O	A1EIC	o-methylcarbamoyl-l-serine
CNCc1ccc(cc1)c2cc(on2)c3nc(cnc3N)c4ccc(cc4)[S](=O)(=O)C(C)C	A1EIE	ve-822
Cc1cc(\C=C\2Sc3ccccc3N\2CCC[NH+]4CCCC4)c5ccccc5[n+]1C	A1EIH	(2~{z})-2-[(1,2-dimethylquinolin-1-ium-4-yl)methylidene]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-1,3-benzothiazole
C[C@@H]1COCCN1c2cc(c3cnn(c4cc[nH]n4)c3n2)[C@@]5(O)C[C@@H]6CC[C@H](C5)O6	A1EIK	camonsertib
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\C[C@@]12O[C@]1(C)C(=O)c3ccccc3C2=O	A1EIL	(1~{a}~{r},7~{a}~{s})-7~{a}-methyl-1~{a}-[(~{e},7~{r},11~{r})-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione
COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@@H]3C(=O)C=C4[C@@](C)(CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)C#N)[C@]3(C)CC2	A1EIM	methyl (4as,6ar,6bs,8ar,12as,14as,14bs}-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-bis(oxidanylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
C[C@@H]([C@H]1OB(O)c2cc(F)ccc12)C(=C)C(O)=O	A1EIQ	(3~{r})-3-[(3~{r})-6-fluoranyl-1-oxidanyl-3~{h}-2,1-benzoxaborol-3-yl]-2-methylidene-butanoic acid
CC1=CC(=O)C(=CC(=C1C=NCCCC[C@H](N)C(O)=O)O)O	A1EIU	(2~{s})-2-azanyl-6-[(~{e})-[7-methyl-2,4-bis(oxidanyl)-5-oxidanylidene-cyclohepta-1,3,6-trien-1-yl]methylideneamino]hexanoic acid
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)[n+]2cccc(S)c2	A1EIV	[(2~{r},3~{s},4~{r},5~{r})-3,4-bis(oxidanyl)-5-(3-sulfanylpyridin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)cc15)[C@@](O)(CC)C(=O)OC4	A1EIW	sn38 glucuronide
CN(C)C(=O)CCS[C@@H](SCCC(O)=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1	A1EIX	3-[(~{s})-[3-[(~{e})-2-(7-chloranylquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxidanylidene-propyl]sulfanyl-methyl]sulfanylpropanoic acid
O[C@H](c1ccc(Cl)c(Cl)c1)C(F)(F)F	A1EIY	(1r)-1-(3,4-dichlorophenyl)-2,2,2-tris(fluoranyl)ethanol
O[C@H](c1ccccc1Cl)C(F)(F)F	A1EIZ	(1r)-1-(2-chlorophenyl)-2,2,2-tris(fluoranyl)ethanol
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	A1EJ0	n-acetylglucosamine
CC(=O)N[C@@H](C=NCCCC[C@H](N)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO	A1EJ1	(2~{s})-6-[(~{e})-[(2~{s},3~{r},4~{s},5~{r})-2-acetamido-3,4,5,6-tetrakis(oxidanyl)hexylidene]amino]-2-azanyl-hexanoic acid
OC[C@@H](O)[C@@H](O)C=O	A1EJ2	d-erythrose
CC(=O)NCC=O	A1EJ3	~{n}-(2-oxidanylideneethyl)ethanamide
CC(=O)NCC=NCCCC[C@H](N)C(O)=O	A1EJ4	(2~{s})-6-[(~{e})-2-acetamidoethylideneamino]-2-azanyl-hexanoic acid
COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCN4CCC5(CC4)CNC5)cc3)c6ccccc26	A1EJ5	~{n}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-(2,7-diazaspiro[3.5]nonan-7-yl)propanamide
Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CNCCO)cc2Cl)cccc1c4cccc(OCCOCCN5CC[C@@H](O)C5)c4	A1EJ6	3-[[4-chloranyl-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[3-[2-[2-[(3~{r})-3-oxidanylpyrrolidin-1-yl]ethoxy]ethoxy]phenyl]phenyl]methoxy]phenoxy]methyl]benzenecarbonitrile
CC(=O)c1oc(cc1)C(=O)Nc2cccc(N[S](=O)(=O)c3ccccc3)c2	A1EJ7	5-ethanoyl-~{n}-[3-(phenylsulfonylamino)phenyl]furan-2-carboxamide
Fc1cccc2c1C(=N[S]2(=O)=O)Nc3ccccc3N4CCCC4	A1EJ8	4-fluoranyl-1,1-bis(oxidanylidene)-~{n}-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine
Clc1cccc2c1C(=N[S]2(=O)=O)Nc3ccccc3N4CCCC4	A1EJ9	4-chloranyl-1,1-bis(oxidanylidene)-~{n}-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine
NC(=O)CN1c2ccc(N(CC(N)=O)[S](=O)(=O)c3cccc(OC(=O)CCCCC(=O)N4CCC[C@H]4C(=O)Nc5ccc(cc5)[S]1(=O)=O)c3)c6ccccc26	A1EJB	(s)-2,2'-(5,5,9,9-tetraoxido-2,12,17-trioxo-11-oxa-5,9-dithia-3,6,8-triaza-1(2,1)-pyrrolidina-7(1,4)-naphthalena-4(1,4),10(1,3)-dibenzenacycloheptadecaphane-6,8-diyl)diacetamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O[P](O)(O)=O	A1EJC	[(2~{r},3~{r},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-diphosphonooxy-oxolan-2-yl]methyl dihydrogen phosphate
O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O)N2C=CC(=O)NC2=O	A1EJD	[(2~{r},3~{r},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-diphosphonooxy-oxolan-2-yl]methyl dihydrogen phosphate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H]5O[P](O)(=O)O[C@@H]5[C@@H]4O)[C@@H](O)[C@H]3O	A1EJE	[[(3~{a}~{r},5~{r},6~{r},6~{a}~{r})-2,6-bis(oxidanyl)-2-oxidanylidene-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-5-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
CCCCCCC(\C=O)=C/c1ccccc1	A1EJG	(2~{e})-2-(phenylmethylidene)octanal
CCCCCCC/C=C/C=O	A1EJH	(~{e})-dec-2-enal
C[C@@H]([C@H]1O[B-](O)(O)c2ccccc12)C(=C)C(O)=O	A1EJI	(3~{r})-3-[(9~{r})-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylidene-butanoic acid
Nc1ncnc2c1[nH]cc2[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O	A1EJJ	[[(2~{r},3~{s},4~{r},5~{s})-5-(4-azanyl-5~{h}-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{s})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
OC(=O)[C@H]1Cc2ccccc2CN1	A1EJL	(3r)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CCCCCCCC\C=C/CCCCCCCC(=O)ON1C(=O)CC(C1=O)[S](O)(=O)=O	A1EJM	1-[(~{z})-octadec-9-enoyl]oxy-2,5-bis(oxidanylidene)pyrrolidine-3-sulfonic acid
Cn1cc[n+](CCCCCCCCCCCCCCCCCC(=O)ON2C(=O)CCC2=O)c1C	A1EJN	[2,6-bis(oxidanylidene)piperidin-1-yl] 18-(2,3-dimethylimidazol-1-ium-1-yl)octadecanoate
CC[C@H](C)c1sc2ccc(cc2n1)c3nn(c4ncnc(N)c34)C(C)(C)C	A1EJO	3-[2-[(2~{s})-butan-2-yl]-1,3-benzothiazol-5-yl]-1-~{tert}-butyl-pyrazolo[3,4-d]pyrimidin-4-amine
CC[C@@H](C)c1sc2ccc(cc2n1)c3nn(c4ncnc(N)c34)C(C)(C)C	A1EJP	3-[2-[(2~{r})-butan-2-yl]-1,3-benzothiazol-5-yl]-1-~{tert}-butyl-pyrazolo[3,4-d]pyrimidin-4-amine
CCOC(=O)[C@@H]1O[C@@]1(C)c2ccccc2	A1EJQ	ethyl (2~{r},3~{s})-3-methyl-3-phenyl-oxirane-2-carboxylate
CNC(=O)C[C@@H](Cc1ccc(cc1)C#Cc2cc(C)cc(Br)c2OCC(O)=O)NC(=O)c3ccc4c(NN(CCCC[C@H](N)C(O)=O)C4=O)c3	A1EJR	(2s)-2-azanyl-6-[6-[[(2r)-1-[4-[2-[3-bromanyl-2-(2-hydroxy-2-oxoethyloxy)-5-methyl-phenyl]ethynyl]phenyl]-4-(methylamino)-4-oxidanylidene-butan-2-yl]carbamoyl]-3-oxidanylidene-1h-indazol-2-yl]hexanoic acid
COC(=O)c1ccc(F)cc1Nc2nc(NCc3cccc(c3)c4nccn4C)ncc2NC5=C(NCCCC[C@H](N)C(O)=O)C(=O)C5=O	A1EJS	(2s)-2-azanyl-6-[[2-[[4-[(5-fluoranyl-2-methoxycarbonyl-phenyl)amino]-2-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrimidin-5-yl]amino]-3,4-bis(oxidanylidene)cyclobuten-1-yl]amino]hexanoic acid
N[C@@H](CCCCN=C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O	A1EJT	(2~{s})-6-[(~{e})-[(2~{s},3~{s},4~{r})-5-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentylidene]amino]-2-azanyl-hexanoic acid
COc1ccnc2c1NC(=O)C(=C2c3ccc(F)c4n[nH]cc34)N	A1EJU	3-azanyl-4-(7-fluoranyl-2h-indazol-4-yl)-8-methoxy-1h-1,5-naphthyridin-2-one
NC1=C(c2ccc(F)c3[nH]ncc23)c4ncc(Cl)cc4NC1=O	A1EJV	3-azanyl-7-chloranyl-4-(7-fluoranyl-1h-indazol-4-yl)-1h-1,5-naphthyridin-2-one
Cc1ccc(O)cc1C2=C(N)C(=O)Nc3cc(Cl)cnc23	A1EJW	3-azanyl-7-chloranyl-4-(2-methyl-5-oxidanyl-phenyl)-1h-1,5-naphthyridin-2-one
CN(C)C(=O)c1ccc(cc1)c2cnc3c(NC(=O)C(=C3c4ccc(F)c5[nH]ncc45)N)c2	A1EJX	4-[7-azanyl-8-(7-fluoranyl-1h-indazol-4-yl)-6-oxidanylidene-5h-1,5-naphthyridin-3-yl]-n,n-dimethyl-benzamide
CC(=O)N[C@@H](C=NCCCC[C@H](N)C(O)=O)[C@@H](O)[C@@H](O)[C@H](O)CO	A1EJZ	(2~{s})-6-[(~{e})-[(2~{s},3~{r},4~{r},5~{r})-2-acetamido-3,4,5,6-tetrakis(oxidanyl)hexylidene]amino]-2-azanyl-hexanoic acid
CC#CC(=O)N1CC[C@H](C1)N2C(=O)N(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25	A1EK0	tirabrutinib
COc1cccc(OC)c1n2c(N[S](=O)(=O)[C@@H](C)[C@H](C)c3ncc(C)cn3)nnc2c4cncc(C)c4	A1EK3	azelaprag
Cn1cc2cc(N=C3NC(=O)N(CC4=CC=CNC4=O)C(=O)N3Cc5cc(Cl)c(F)cc5Oc6sc(CN)cc6)c(Cl)cc2n1	A1EK4	1-[[2-[5-(aminomethyl)thiophen-2-yl]oxy-5-chloranyl-4-fluoranyl-phenyl]methylidene]-6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(2-oxidanylidene-1~{h}-pyridin-3-yl)methyl]-1$l^{4},3,5-triazinane-2,4-dione
COc1cc(C[C@@H](C)N)c(OC)cc1I	A1EK5	(2~{r})-1-(4-iodanyl-2,5-dimethoxy-phenyl)propan-2-amine
CC[C@@H](N)Cc1cc(OC)c(C)cc1OC	A1EK8	(2~{r})-1-(2,5-dimethoxy-4-methyl-phenyl)butan-2-amine
Clc1ccc2C(=N[S](=O)(=O)c2c1)Nc3ccccc3N4CCCC4	A1EKA	6-chloranyl-1,1-bis(oxidanylidene)-~{n}-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine
Fc1cccc(NC2=N[S](=O)(=O)c3cccc(F)c23)c1N4CCCC4	A1EKB	4-fluoranyl-~{n}-(3-fluoranyl-2-pyrrolidin-1-yl-phenyl)-1,1-bis(oxidanylidene)-1,2-benzothiazol-3-amine
C[C@@H]([C@H]1OB(O)c2cccc(F)c12)C(=C)C(O)=O	A1EKC	(3~{r})-3-[(3~{r})-4-fluoranyl-1-oxidanyl-3~{h}-2,1-benzoxaborol-3-yl]-2-methylidene-butanoic acid
Cc1nn(c(O)c1C(c2ccccc2C(O)=O)c3c(C)nn(c3O)c4sc5cc(F)cc(F)c5n4)c6sc7cc(F)cc(F)c7n6	A1EKD	2-[bis[1-[4,6-bis(fluoranyl)-1,3-benzothiazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]methyl]benzoic acid
COc1ccc(cc1)[C@@H](O)CN(Cc2ccc(O)cc2)C(=O)N3CCOCC3	A1EKF	~{n}-[(4-hydroxyphenyl)methyl]-~{n}-[(2~{r})-2-(4-methoxyphenyl)-2-oxidanyl-ethyl]morpholine-4-carboxamide
COc1ccc(CCN(Cc2ccc(O)cc2)C(=O)N3CCOCC3)cc1	A1EKG	~{n}-[(4-hydroxyphenyl)methyl]-~{n}-[2-(4-methoxyphenyl)ethyl]morpholine-4-carboxamide
CC(C)(C)c1csc(NC(=O)c2cccc(F)c2)n1	A1EKJ	~{n}-(4-~{tert}-butyl-1,3-thiazol-2-yl)-3-fluoranyl-benzamide
CCCCC\C=C\C=C\[C@@H](CCCCCCCC(=O)OC)OC	A1EKK	methyl (9r,10e,12e)-9-methoxyoctadeca-10,12-dienoate
OCCN1CCN(CC\C=C/2c3ccccc3Sc4ccc(cc/24)C(F)(F)F)CC1	A1EKL	flupentixol
CC1=CN([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]2F)C(=O)NC1=O	A1EKM	[[(2~{r},3~{r},4~{s},5~{r})-4-fluoranyl-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
COc1cc(cc(OC)c1Cn2ccnc2)c3cc(n4ccccc34)C(C)=O	A1EKN	1-[1-[4-(imidazol-1-ylmethyl)-3,5-dimethoxy-phenyl]indolizin-3-yl]ethanone
OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	A1EKO	alpha-l-glucopyranose
CN1CCCC[C@H]1C(=O)N[C@@H]2CO[C@@]3(C[C@H]4OC(=O)c5cc6c(O)c7C(=O)CC[C@H](O)c7cc6c(O3)c45)[C@]2(O)Cn8cnc9NC(=NC(=O)c89)N	A1EKQ	(s)-n-((2r,3s,3a'r,4r,11's)-3-((2-amino-6-oxo-1,6-dihydro-7h-purin-7-yl)methyl)-3,7',11'-trihydroxy-5',8'-dioxo-3a',4,5,5',8',9',10',11'-octahydro-3h,3'h-spiro[furan-2,2'-furo[2,3,4-de]naphtho[2,3-h]chromen]-4-yl)-1-methylpiperidine-2-carboxamide
CN(C)Cc1cccc(Nc2ncc(Cl)c(n2)c3csc(c3)C(=O)NN4CCOCC4)c1	A1EKR	4-[5-chloranyl-2-[[3-[(dimethylamino)methyl]phenyl]amino]pyrimidin-4-yl]-~{n}-morpholin-4-yl-thiophene-2-carboxamide
OB(O)c1cccc(CBr)c1	A1EKS	[3-(bromomethyl)phenyl]boronic acid
FC(F)(F)c1ncccc1C(=O)N[C@H]2CC[C@H]2c3ccc(Cl)cc3Cl	A1EKU	~{n}-[(1~{s},2~{s})-2-(2,4-dichlorophenyl)cyclobutyl]-2-(trifluoromethyl)pyridine-3-carboxamide
Cn1nc(C(F)F)c(c1F)C(=O)N(CC(=C)c2ccc(Cl)cc2Cl)C3CC3	A1EKV	3-[bis(fluoranyl)methyl]-~{n}-cyclopropyl-~{n}-[2-(2,4-dichlorophenyl)prop-2-enyl]-5-fluoranyl-1-methyl-pyrazole-4-carboxamide
COC(=O)c1[nH]cc(Oc2c(O)ccc3cc(oc23)c4ccc(OC(F)F)c(OCC5=CC5)c4)c1	A1EKX	methyl 4-[[2-[4-[bis(fluoranyl)methoxy]-3-(cyclopropen-1-ylmethoxy)phenyl]-6-oxidanyl-1-benzofuran-7-yl]oxy]-1~{h}-pyrrole-2-carboxylate
Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)C5CCNCC5	A1EKY	3-(4-phenoxyphenyl)-1-piperidin-4-yl-pyrazolo[3,4-d]pyrimidin-4-amine
C=CCCOc1c(ccc2ccccc12)C(=O)OCc3ccccc3	A1EKZ	(phenylmethyl) 1-but-3-enoxynaphthalene-2-carboxylate
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)n5cnc6c(N)ncnc56)C(O)=O	A1EL0	(2~{s})-4-[[(2~{s},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methylsulfanyl]-2-azanyl-butanoic acid
N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)n5cnc6c(N)ncnc56	A1EL1	(2~{s},5~{s})-6-[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]-2,5-bis(azanyl)hexanoic acid
CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C	A1EL2	(1~{r},2~{r})-3,3,5-trimethyl-4-[(1~{e},3~{e},5~{e},7~{e},9~{e},11~{e},13~{e},15~{e},17~{e})-3,7,12,16-tetramethyl-18-[(4~{r})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-4-ene-1,2-diol
C[S@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)n5cnc6c(N)ncnc56	A1EL3	[(2~{s},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methyl-[(3~{s})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-methyl-sulfanium
COc1cccc2N(C)[C@H]3N(CCc4c3[nH]c5cc(NC(=O)[C@H]6CCCN6)ccc45)C(=O)c12	A1EL5	(r)-n-((s)-4-methoxy-14-methyl-5-oxo-5,7,8,13,13b,14-hexahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-11-yl)pyrrolidine-2-carboxamide
COc1cc([C@@H](OC(=O)c2occc2)C(C)(C)C=C)c(OC)c3c(ccc(NO)c13)N=O	A1EL6	[(1~{s})-1-[1,4-dimethoxy-8-nitroso-5-(oxidanylamino)naphthalen-2-yl]-2,2-dimethyl-but-3-enyl] furan-2-carboxylate
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)NC(=O)c3sccc23	A1EL7	[(2r,3s,4r,5r)-5-[2,4-bis(oxidanylidene)thieno[3,2-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)NC(=O)c3cscc23	A1EL8	[(2r,3s,4r,5r)-5-[2,4-bis(oxidanylidene)thieno[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
CC[C@H](NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1)C)C(O)=O	A1EL9	(2~{s})-2-[[(2~{r},4~{a}~{s},6~{a}~{r},6~{a}~{s},14~{a}~{s},14~{b}~{r})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]butanoic acid
COc1ccccc1CN[C@H](C)Cc2cc(OC)c(I)cc2OC	A1ELA	(2~{r})-1-(4-iodanyl-2,5-dimethoxy-phenyl)-~{n}-[(2-methoxyphenyl)methyl]propan-2-amine
Cn1cc(cn1)c2cnn3c(N)c(Br)c(NCCCC(=O)NO)nc23	A1ELB	4-[[7-azanyl-6-bromanyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-~{n}-oxidanyl-butanamide
COc1ccc(cc1Cl)[C@H]2C[C@@H]3N(CCc4nc5ccc(Br)cc5c(N2)c34)C(C)=O	A1ELC	1-[(13~{s},15~{r})-4-bromanyl-15-(3-chloranyl-4-methoxy-phenyl)-8,12,16-triazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8-pentaen-12-yl]ethanone
COC(C)(C)C/C=C/C(C)=C\C=C/C(C=O)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C	A1ELD	(2~{z},4~{e},6~{e},8~{e},10~{e},12~{e},14~{e},16~{e})-2-[(1~{z},3~{z},5~{e})-8-methoxy-4,8-dimethyl-nona-1,3,5-trienyl]-6,11,15-trimethyl-17-[(4~{r})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]heptadeca-2,4,6,8,10,12,14,16-octaenal
COc1cccc(c1)C(=O)Nc2sc(nn2)[S](=O)(=O)Nc3cccc(C)c3	A1ELE	3-methoxy-n-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
Cc1cccc(N[S](=O)(=O)c2sc(NC(=O)c3ccc4ccccc4c3)nn2)c1	A1ELF	n-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
Cc1cccc(N[S](=O)(=O)c2sc(NC(=O)c3cccc(OC(F)(F)F)c3)nn2)c1	A1ELG	n-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyloxy)benzamide
CN(C)c1cccc(N[S](=O)(=O)c2sc(NC(=O)c3cccc(Br)c3)nn2)c1	A1ELH	3-bromanyl-n-[5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
Cn1cc(cn1)c2cnn3c(N)c(Br)c(nc23)[C@H]4CCCNC4	A1ELI	6-bromanyl-3-(1-methylpyrazol-4-yl)-5-[(3~{s})-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
COc1ccc(cc1Cl)[C@H]2C[C@@H]3N(CCc4nc5ccc(cc5c(N2)c34)C#N)C(C)=O	A1ELJ	(13~{s},15~{r})-15-(3-chloranyl-4-methoxy-phenyl)-12-ethanoyl-8,12,16-triazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8-pentaene-4-carbonitrile
Fc1cc(ccc1C2=NOC(=O)N2)N3[C@H]4CC[C@@H]3C[C@@H](C4)OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7	A1ELK	linafexor
COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12	A1ELU	methyl (1~{r},4~{a}~{s},6~{s},7~{r},7~{a}~{s})-7-methyl-1,6-bis(oxidanyl)-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-4-carboxylate
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](O)C[C@H]13	A1ELV	loganin
CCC(=O)N1CCC[C@@H]1c2sc(nn2)c3ccc(cc3)C(F)(F)F	A1ELW	1-[(2~{r})-2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]propan-1-one
C(Oc1nnc(Nc2ccccc2)c3ccoc13)c4ccncc4	A1ELY	n-phenyl-7-(pyridin-4-ylmethoxy)furo[2,3-d]pyridazin-4-amine
CNc1nc(N)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@]3(F)CF	A1ELZ	[(2r,3r,4r,5r)-5-[2-azanyl-6-(methylamino)purin-9-yl]-4-fluoranyl-4-(fluoranylmethyl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
O=C(N1CCOCC1)N2CCc3ccccc3[C@@H]2c4ccccc4	A1EM0	morpholin-4-yl-[(1~{s})-1-phenyl-3,4-dihydro-1~{h}-isoquinolin-2-yl]methanone
CCCCCCCCCCCCCCCCCCCCCCCCO	A1EM1	tetracosan-1-ol
CC(C)Oc1cc(Cl)ccc1CNc2cc(nc3ncnn23)c4ccccc4	A1EM2	n-[(4-chloranyl-2-propan-2-yloxy-phenyl)methyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCC	A1EM3	[(2r)-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-decanoyloxy-propyl] dodecanoate
COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)[C@@H]4COc5ccccc5O4	A1EM4	doxazosin, (s)-
OC1(CCNCC1)c2ccccc2	A1EM6	4-phenylpiperidin-4-ol
Cc1sc(C(O)=O)c(C)n1	A1EM7	2,4-dimethyl-1,3-thiazole-5-carboxylic acid
NCc1scnc1	A1EM8	1,3-thiazol-5-ylmethanamine
CN1CCCN(CC1)c2ccc(CN)cc2	A1EM9	[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methanamine
Cn1cc(Cc2cc(nc(c2)c3ccc(F)nc3C)c4sc(C)cn4)nc1N	A1EMB	4-[[2-(6-fluoranyl-2-methyl-pyridin-3-yl)-6-(5-methyl-1,3-thiazol-2-yl)pyridin-4-yl]methyl]-1-methyl-imidazol-2-amine
CC(C)=CCC/C(C)=C/CCC(/C)=C/CCC(/C)=C/Cc1c(C)c(O)c2ccccc2c1O	A1EMC	2-methyl-3-[(2~{e},6~{e},10~{e})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-diol
CN(C)c1cccc(N[S](=O)(=O)c2sc(NC(=O)c3ccc4ccccc4c3)nn2)c1	A1EMD	n-[5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
C=CCSc1[nH]c(nn1)c2ccccc2	A1EMF	3-phenyl-5-prop-2-enylsulfanyl-4~{h}-1,2,4-triazole
COc1ccc(CC(=O)N2CCC(CC2)Oc3ccc4NC(=O)N(c5ccc6[nH]cnc6c5)c4c3)cc1OC	A1EMG	3-(1h-benzimidazol-5-yl)-5-[1-[2-(3,4-dimethoxyphenyl)ethanoyl]piperidin-4-yl]oxy-1h-benzimidazol-2-one
OC(=O)CCOCCOCCOCCC(O)=O	A1EMH	3-[2-[2-(3-hydroxy-3-oxopropyloxy)ethoxy]ethoxy]propanoic acid
COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCOCCOCCOCCC(=O)Nc4ccc(cc4)[S](=O)(=O)N(CC(N)=O)c5ccc(N(CC(N)=O)[S](=O)(=O)c6ccc(OC)cc6)c7ccccc57)cc3)c8ccccc28	A1EMI	~{n}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-[2-[2-[3-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]propanamide
OC(=O)CCOCCOCCOCCOCCC(O)=O	A1EML	3-[2-[2-[2-(3-hydroxy-3-oxopropyloxy)ethoxy]ethoxy]ethoxy]propanoic acid
COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCOCCOCCOCCOCCC(=O)Nc4ccc(cc4)[S](=O)(=O)N(CC(N)=O)c5ccc(N(CC(N)=O)[S](=O)(=O)c6ccc(OC)cc6)c7ccccc57)cc3)c8ccccc28	A1EMM	~{n}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-[2-[2-[2-[3-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]propanamide
COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCCC(=O)Nc4ccc(cc4)[S](=O)(=O)N(CC(N)=O)c5ccc(N(CC(N)=O)[S](=O)(=O)c6ccc(OC)cc6)c7ccccc57)cc3)c8ccccc28	A1EMN	~{n},~{n}'-bis[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]pentanediamide
C\C=C(C)\C=C\C=C(C)\C1=CC(=CC(=O)O1)O	A1EMO	6-[(2e,4e,6e)-6-methylocta-2,4,6-trien-2-yl]-4-oxidanyl-pyran-2-one
C[C@H](n1cc(c2cccc3C(=C)N(CCCC[C@H](N)C(O)=O)[C@@H](O)c23)c4ncc(cc14)c5c(C)onc5C)c6ccccn6	A1EMP	(2~{s})-2-azanyl-6-[(1~{s})-7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1~{s})-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-3-methylidene-1-oxidanyl-1~{h}-isoindol-2-yl]hexanoic acid
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c4C(=O)C=C(Oc24)c5ccc(O)cc5	A1EMQ	8-[(2~{s},3~{r},4~{r},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-6-[(2~{s},3~{r},4~{s},5~{s})-3,4,5-tris(oxidanyl)oxan-2-yl]chromen-4-one
CNc1cc(F)cc2c1[nH]c3ncc(cc23)C(=O)NCc4cncnc4	A1EMR	6-fluoranyl-8-(methylamino)-n-(pyrimidin-5-ylmethyl)-9h-pyrido[2,3-b]indole-3-carboxamide
CCn1ncc(C(=O)N(C)[C@@H]2C[C@@H](C2)c3cccc(c3)C(F)(F)F)c1c4ccccc4	A1EMT	1-ethyl-~{n}-methyl-5-phenyl-~{n}-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]pyrazole-4-carboxamide
COc1ccc(cc1)N2CCN(CC2)Cc3sc4nnc(n4c3)c5ccc(Br)cc5	A1EMU	3-(4-bromophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole
C[C@H](Cc1cc2CCN(CCCO)c2c(c1)C(N)=O)NCCOc3ccccc3OCC(F)(F)F	A1EMV	silodosin
Cc1ccc(O)c(C)c1c2cnc3[nH]c(cc3c2)c4cnc(C)nc4	A1EMX	2,4-dimethyl-3-[2-(2-methylpyrimidin-5-yl)-1~{h}-pyrrolo[2,3-b]pyridin-5-yl]phenol
CC(C)(C=C)N1[C@@H]2N3[C@@H](C[C@]2(O)c4ccccc14)C(=O)N5\C=C/C(C)(C)c6[nH]c7ccccc7c6/C=C5/C3=O	A1EMZ	(1z,4r,12s,14s,17z)-12-hydroxy-19,19-dimethyl-5-(2-methylbut-3-en-2-yl)-3,5,16,21-tetrazaheptacyclo[14.13.0.03,14.04,12.06,11.020,28.022,27]nonacosa-1(29),6,8,10,17,20(28),22,24,26-nonaene-2,15-dione
FC(F)(F)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C(=O)C(=O)NC5CCCC5	A1EN0	(3~{s},3~{a}~{s},6~{a}~{r})-2-[(2~{s})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{n}-[(2~{s})-4-(cyclopentylamino)-3,4-bis(oxidanylidene)-1-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{h}-cyclopenta[c]pyrrole-3-carboxamide
C[C@@]1(O)CCCN(C1)c2nc(OC[C@@]34CCCN3CC(C4)=C(F)F)nc5c(F)c(ncc25)c6cc(O)cc7ccc(F)c(C#C)c67	A1EN3	(3~{r})-1-[2-[[(8~{s})-6-[bis(fluoranyl)methylidene]-2,3,5,7-tetrahydro-1~{h}-pyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-piperidin-3-ol
COc1ccc(c(OC)c1)C2=CC=C(Cn3cncc3C)NC2=O	A1EN4	3-(2,4-dimethoxyphenyl)-6-[(5-methylimidazol-1-yl)methyl]-1h-pyridin-2-one
CCCCC(=O)Nc1ccc(cn1)c2ccc3N=CN(CCC)C(=O)c3c2	A1EN5	~{n}-[5-(4-oxidanylidene-3-propyl-quinazolin-6-yl)pyridin-2-yl]pentanamide
OCC(CO)O[P](O)(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O	A1EN6	1,3-bis(oxidanyl)propan-2-yl [(2~{r},3~{s},4~{s},5~{r})-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-yl] hydrogen phosphate
OB1O[C@H](CC(=C)C(O)=O)c2ccc(OCCF)cc12	A1EN7	2-[[(3~{r})-6-(2-fluoranylethoxy)-1-oxidanyl-3~{h}-2,1-benzoxaborol-3-yl]methyl]prop-2-enoic acid
OB1CCc2ccc(Cn3cc(CF)nn3)c(C(O)=O)c2O1	A1EN8	7-[[4-(fluoranylmethyl)-1,2,3-triazol-1-yl]methyl]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
Nc1ccc(nn1)N2CCOCC2	A1ENA	6-morpholin-4-ylpyridazin-3-amine
Nc1ccc(Cn2cccn2)cc1	A1ENB	4-(pyrazol-1-ylmethyl)aniline
CNCc1ccc(nc1)c2occc2	A1ENC	1-[6-(furan-2-yl)pyridin-3-yl]-~{n}-methyl-methanamine
FC1=CNC(=O)NC1=S	A1END	5-fluoranyl-4-sulfanylidene-1~{h}-pyrimidin-2-one
CN1N=CC(=C(Cl)C1=O)Cl	A1ENE	4,5-bis(chloranyl)-2-methyl-pyridazin-3-one
CN1C(=O)Cc2cc(N)ccc12	A1ENF	5-azanyl-1-methyl-3~{h}-indol-2-one
FC(F)(F)C1=NNC(=O)C1	A1ENG	3-(trifluoromethyl)-1,4-dihydropyrazol-5-one
OCc1ccnc(c1)N2CCCC2	A1ENH	(2-pyrrolidin-1-ylpyridin-4-yl)methanol
NCc1cccc(c1)c2cn(Cc3ccc4OCB(O)Oc4c3C(O)=O)nn2	A1ENI	7-[[4-[3-(aminomethyl)phenyl]-1,2,3-triazol-1-yl]methyl]-2-oxidanyl-3~{h}-1,4,2-benzodioxaborinine-8-carboxylic acid
Cc1ccc(cc1N)C(O)=O	A1ENJ	3-azanyl-4-methyl-benzoic acid
COC(=O)C1=CC(=NNC1=O)Cl	A1ENK	methyl 3-chloranyl-6-oxidanylidene-1~{h}-pyridazine-5-carboxylate
OC(=O)c1c(Cn2cc(nn2)c3sccc3)ccc4OC[B-](O)(O)Oc14	A1ENL	3,3-bis(oxidanyl)-9-[(4-thiophen-2-yl-1,2,3-triazol-1-yl)methyl]-2,5-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
Cc1cnn(Cc2ccc3OC[B-](O)(O)Oc3c2C(O)=O)c1	A1ENM	9-[(4-methylpyrazol-1-yl)methyl]-3,3-bis(oxidanyl)-2,5-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
CC(C)c1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c(Br)c1	A1ENN	2-(2-bromanyl-4-propan-2-yl-phenoxy)-~{n}-(2,2,6,6-tetramethylpiperidin-4-yl)ethanamide
CN(CCCN)c1ccccc1	A1ENO	n'-methyl-n'-phenyl-propane-1,3-diamine
OC(=O)CC12CC3CC(CC(C3)C1)C2	A1ENP	1-adamantylacetic acid
Nc1nonc1c2nc3ccccc3n2Cc4ccncc4	A1ENQ	4-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
CC[C@H](C)c1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1	A1ENR	2-[(4-bromophenyl)methylsulfanyl]-~{n}-[4-[(2~{s})-butan-2-yl]phenyl]ethanamide
Clc1ccc(Oc2ccc(NC(=O)c3ccccn3)cc2Cl)nc1	A1ENS	~{n}-[3-chloranyl-4-(5-chloranylpyridin-2-yl)oxy-phenyl]pyridine-2-carboxamide
Cn1cnc2cc(cnc12)C#Cc3c(n(C)c4ncnc(N)c34)c5ccc(NC(=O)C=C)cc5	A1ENT	~{n}-[4-[4-azanyl-7-methyl-5-[2-(3-methylimidazo[4,5-b]pyridin-6-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CCOc1ccc(NC(=O)c2ccc(cc2)N3C(=O)[C@@H]4Cc5c([nH]c6ccccc56)[C@H](N4C3=O)c7ccc(C)cc7)cc1	A1ENU	~{n}-(4-ethoxyphenyl)-4-[(10~{r},15~{s})-10-(4-methylphenyl)-12,14-bis(oxidanylidene)-8,11,13-triazatetracyclo[7.7.0.0^{2,7}.0^{11,15}]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
Fc1cnc(Nc2sc(cn2)C(=O)N3CCNCC3)nc1c4ccc5scnc5c4	A1ENX	[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoranyl-pyrimidin-2-yl]amino]-1,3-thiazol-5-yl]-piperazin-1-yl-methanone
OB1CCc2ccc(OC3CN(C3)C(=N)NCCF)c(C(O)=O)c2O1	A1ENY	7-[1-[~{n}-(2-fluoranylethyl)carbamimidoyl]azetidin-3-yl]oxy-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
OC(=O)c1c(OC2CN(C2)C(=N)NCCF)ccc3CC[B-](O)(O)Oc13	A1EO0	9-[1-[~{n}-(2-fluoranylethyl)carbamimidoyl]azetidin-3-yl]oxy-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
OB1O[C@H](CC(=C)C(O)=O)c2cc(OCCF)ccc12	A1EO2	2-[[(3~{r})-5-(2-fluoranylethoxy)-1-oxidanyl-3~{h}-2,1-benzoxaborol-3-yl]methyl]prop-2-enoic acid
Cc1cc[n+](cc1c2ccc3NC(=O)Oc3c2)[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H]5O[C@@H]([C@@H](O)[C@H]5O)n6cnc7c(N)nncc67)[C@@H](O)[C@H]4O	A1EO4	[[(2~{s},3~{r},4~{s},5~{s})-5-(4-azanylimidazo[4,5-d]pyridazin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-[4-methyl-3-(2-oxidanylidene-3~{h}-1,3-benzoxazol-6-yl)pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
C[S](=O)(=O)N1CCC(CC1)Nc2ncc3C=CC(=O)N(C4CCN(CC4)Cc5cn(nn5)[C@H](CO)c6ccccc6)c3n2	A1EO5	2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[1-[[1-[(1~{s})-2-oxidanyl-1-phenyl-ethyl]-1,2,3-triazol-4-yl]methyl]piperidin-4-yl]pyrido[2,3-d]pyrimidin-7-one
CCN1C(=O)c2cccc3c(NC(=O)c4cc(OC)ccc4OC)ccc1c23	A1EO6	~{n}-(1-ethyl-2-oxidanylidene-benzo[cd]indol-6-yl)-2,5-dimethoxy-benzamide
CCN1/C(=C/C=C/c2ccc3ccccc3[n+]2CC)C=Cc4ccccc14	A1EO7	(2~{e})-1-ethyl-2-[(~{e})-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CCN1C(\Sc2ccccc12)=C\C=C\c3sc4ccccc4[n+]3CC	A1EO8	(2~{z})-3-ethyl-2-[(~{e})-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)\C=C\c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O	A1EO9	forsythiaside a 
OC(=O)c1[nH]nc(c1)N(Cc2cscc2)Cc3cscc3	A1EOA	3-[bis(thiophen-3-ylmethyl)amino]-1~{h}-pyrazole-5-carboxylic acid
NC1=NC(=O)N(C=C1CO)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2	A1EOD	[[(2r,3s,5r)-5-[4-azanyl-5-(hydroxymethyl)-2-oxidanylidene-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
CN1CCN2[C@H](COc3cc(N)c(cc23)C(=O)NC4(CC4)c5ccc(NC6CCOCC6)c7ccccc57)C1	A1EOE	(4~{a}~{s})-8-azanyl-3-methyl-~{n}-[1-[4-(oxan-4-ylamino)naphthalen-1-yl]cyclopropyl]-2,4,4~{a},5-tetrahydro-1~{h}-pyrazino[2,1-c][1,4]benzoxazine-9-carboxamide
N=Cc1cncn1Cc2ccccc2	A1EOF	[3-(phenylmethyl)imidazol-4-yl]methanimine
CCc1cc(Nc2nc3[nH]ccc3c(Nc4ccc5nccnc5c4N(C)[S](C)(=O)=O)n2)c(OC)cc1N6CCC(CC6)N7CCN(C)CC7	A1EOG	n-[6-[[2-[[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-n-methyl-methanesulfonamide
CN1CCOCCOc2nn3c(cc2c4cnn(C)c4)ncc3c5cncc(c5)C1=O	A1EOH	(e)-4-methyl-17-(1-methyl-1h-pyrazol-4-yl)-7,10-dioxa-4-aza-1(3,6)-imidazo[1,2-b]pyridazina-2(3,5)-pyridinacyclodecaphan-3-one
CN1CCC(CC1)n2cc(cn2)C3=Cc4ncc5n4N=C3OCCOCCN(C)C(=O)c6cccc5c6	A1EOJ	(e)-4-methyl-17-(1-(1-methylpiperidin-4-yl)-1h-pyrazol-4-yl)-7,10-dioxa-4-aza-1(3,6)-imidazo[1,2-b]pyridazina-2(1,3)-benzenacyclodecaphan-3-one
OB1CCc2ccc(OC3CN(CCF)C3)c(C(O)=O)c2O1	A1EOK	7-[1-(2-fluoranylethyl)azetidin-3-yl]oxy-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
C[S](=O)(=O)N1CCC(CC1)Nc2ncc3C=C(C#N)C(=O)N(CCNC(N)=N)c3n2	A1EOM	1-[2-[6-cyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]ethyl]guanidine
C[S](=O)(=O)N1CCC(CC1)Nc2ncc3C=C(C#N)C(=O)N(CCCNC(N)=N)c3n2	A1EOO	1-[3-[6-cyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]propyl]guanidine
O[C@H]1COC(=O)C1	A1EOP	(4~{r})-4-oxidanyloxolan-2-one
OC[C@H]1O[C@@H](O[C@H]2COC(=O)C2)[C@H](O)[C@@H](O)[C@@H]1O	A1EOQ	kinsenoside
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccc(O)cc2)C(O)=O	A1EOR	(2~{r},4~{s})-2-[(1~{r})-1-[[(2~{r})-2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CCCCCCCCCCOC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC(=O)CCCCCC)OC(=O)CCCCCCCC	A1EOT	[(2~{r})-1-[[(1~{s},2~{r},3~{s},4~{s},5~{r},6~{r})-2-[(2~{r},3~{r},4~{r},5~{s},6~{r})-3-azanyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-heptanoyloxy-3,4,5-tris(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-3-decoxy-propan-2-yl] nonanoate
O[C@@H]1CCCc2sc(Nc3nccc(c3OC4CCC4)c5ccccc5)nc12	A1EOU	(4r)-2-[(3-cyclobutyloxy-4-phenyl-pyridin-2-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CN(C)c1ccc(O)cc1	A1EOW	4-(dimethylamino)phenol
OC(=O)c1c(OC2CN(CCF)C2)ccc3CC[B-](O)(O)Oc13	A1EOX	9-[1-(2-fluoranylethyl)azetidin-3-yl]oxy-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
Cc1cncn1CC2=CC=C(C(=O)N2)c3ccccc3	A1EOY	6-[(5-methylimidazol-1-yl)methyl]-3-phenyl-1h-pyridin-2-one
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=NC4=O)N)[C@@H](O)[C@H]2O	A1EP0	[[(2~{r},3~{s},4~{r},5~{r})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
COc1ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2c1	A1EP1	(6~{a}~{r},11~{a}~{r})-9-methoxy-6~{a},11~{a}-dihydro-6~{h}-[1]benzofuro[3,2-c]chromen-3-ol
CSCCCC/C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/O[S](O)(=O)=O	A1EP2	[(2~{s},3~{r},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1~{z})-5-methylsulfanyl-~{n}-sulfooxy-pentanimidothioate
Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3[C@]24OC(=O)c5ccccc45)c1I	A1EPA	2',4',5',7'-tetrakis(iodanyl)-3',6'-bis(oxidanyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
Cc1cccc2sc(NNC(=O)c3ccc(cc3)[S](=O)(=O)N4CCc5ccccc5C4)nc12	A1EPB	4-(3,4-dihydro-1~{h}-isoquinolin-2-ylsulfonyl)-~{n}'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide
CCCN(CCC)C(=O)C(/C)=C/Cc1c(OC)ccc2C=CC(=O)Oc12	A1EPD	(~{e})-4-(7-methoxy-2-oxidanylidene-chromen-8-yl)-2-methyl-~{n},~{n}-dipropyl-but-2-enamide
CCC(=O)Nc1ccc2c(c1)n(C)cc2c3c[nH]c4ncc(nc34)c5cnn(CCN6CCOCC6)c5	A1EPE	~{n}-[1-methyl-3-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5~{h}-pyrrolo[2,3-b]pyrazin-7-yl]indol-6-yl]propanamide
CCC(=O)Nc1ccc2c(c1)n(C)cc2c3cccc4ncc(nc34)c5cnn(CCN6CCOCC6)c5	A1EPF	~{n}-[1-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinoxalin-5-yl]indol-6-yl]propanamide
C[C@@H]1C[C@H](C)CN(C1)[S](=O)(=O)c2ccc(cc2)C(=O)NNc3sc4cccc(C)c4n3	A1EPK	4-[(3~{r},5~{s})-3,5-dimethylpiperidin-1-yl]sulfonyl-~{n}'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide
OC[C@H]1O[C@@H](SC(\Cc2c[nH]c3ccccc23)=N/O[S](O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O	A1EPL	[(2~{s},3~{r},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] 2-(1~{h}-indol-3-yl)-~{n}-sulfooxy-ethanimidothioate
NC(=O)c1cncn1CC2CC2	A1EPM	3-(cyclopropylmethyl)imidazole-4-carboxamide
NC(=O)c1cncn1Cc2ccccc2	A1EPN	3-(phenylmethyl)imidazole-4-carboxamide
NC(=O)c1cnccc1C(F)(F)F	A1EPO	4-(trifluoromethyl)pyridine-3-carboxamide
N=Cc1cncn1CC2CC2	A1EPP	[3-(cyclopropylmethyl)imidazol-4-yl]methanimine
CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4cc(F)c(F)c(OC)c34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1	A1EPQ	10',11'-difluoro-12'-methoxyvinblastine
CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4cc(F)ccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1	A1EPR	10'-fluorovinblastine
CC[C@@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4cc(Br)ccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1	A1EPS	10'-bromovinblastine
CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4cc(OC)ccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1	A1EPT	10'-methoxyvinblastine
COc1cc(OC)cc(c1)c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)ccc3c2	A1EPV	1-[3-(3,5-dimethoxyphenyl)quinolin-7-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea
C[C@H](CCC(=O)NCC[S](O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	A1EPX	taurolithocholic acid
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O	A1EPZ	(2~{s})-2-[[(2~{s})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]amino]-4-methyl-~{n}-[(2~{s})-1-oxidanylidene-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]pentanamide
CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccc(OC)cc2)nc3n(CC(=O)N(C)CCN(C)C)cc(C#N)c13	A1EQ2	(2~{r})-2-[3,5-dicyano-1-[2-[2-(dimethylamino)ethyl-methyl-amino]-2-oxidanylidene-ethyl]-4-ethyl-pyrrolo[2,3-b]pyridin-6-yl]sulfanyl-2-(4-methoxyphenyl)ethanamide
C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	A1EQ3	(3~{s},7~{r},8~{s},9~{s},10~{r},13~{r},14~{s},17~{r})-10,13-dimethyl-17-[(2~{r},6~{r})-6-methyl-7-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{h}-cyclopenta[a]phenanthrene-3,7-diol
CCCCCCCCCCCCCCCCCCCCO	A1EQ8	icosan-1-ol
CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)NCC(=O)N6CCN(C)CC6)cc15)[C@@](O)(CC)C(=O)OC4	A1EQ9	(s)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1h-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl (2-(4-methylpiperazin-1-yl)-2-oxoethyl)carbamate
O=C1C[N@]2CCN3CC(=O)O[Mn](O[C@@H](C2)NCCN4C(=O)CCC4=O)(O1)OC(=O)C3	A1EQF	(5~{s},16~{s})-16-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylamino]-2,11,12,17-tetraoxa-5,8-diaza-1$l^{4}-manganatricyclo[6.3.3.3^{1,5}]heptadecane-3,10,13-trione
CCNc1cc(F)cc2N(C(=O)Nc12)c3ccc(Oc4cccc(c4)[S](F)(=O)=O)cc3	A1EQH	3-[4-[4-(ethylamino)-6-fluoranyl-2-oxidanylidene-3h-benzimidazol-1-yl]phenoxy]benzenesulfonyl fluoride
CCNc1cc(F)cc2c1NC(=O)[C@@]2(C)N3CCC[C@H](C3)Nc4ccc(C(O)=O)c(Cl)c4	A1EQI	2-chloranyl-4-[[(3r)-1-[(3s)-7-(ethylamino)-5-fluoranyl-3-methyl-2-oxidanylidene-1h-indol-3-yl]piperidin-3-yl]amino]benzoic acid
CCNc1cc(F)cc2c1NC(=O)[C@@]2(CC)N3CCC[C@H](C3)NC(=O)C4CC5(C4)CN(C5)C#N	A1EQJ	2-cyano-n-[(3r)-1-[(3s)-3-ethyl-7-(ethylamino)-5-fluoranyl-2-oxidanylidene-1h-indol-3-yl]piperidin-3-yl]-2-azaspiro[3.3]heptane-6-carboxamide
CCOc1ccc(C[C@@H](N)C(O)=O)cc1	A1EQM	o-ethyl-d-tyrosine
C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N2CCCCC2)N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7ccccc7	A1EQN	srx246
Oc1cc(cc(F)c1N2CC(=O)N[S]2(=O)=O)c3c[nH]c(n3)C(=O)NC4CCCCCC4	A1EQR	~{n}-cycloheptyl-4-[3-fluoranyl-5-oxidanyl-4-[1,1,4-tris(oxidanylidene)-1,2,5-thiadiazolidin-2-yl]phenyl]-1~{h}-imidazole-2-carboxamide
CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc3n(CC(=O)N(C)CCN(C)C)cc(C#N)c13	A1EQT	(2~{r})-2-[3,5-dicyano-1-[2-[2-(dimethylamino)ethyl-methyl-amino]-2-oxidanylidene-ethyl]-4-ethyl-pyrrolo[2,3-b]pyridin-6-yl]sulfanyl-2-phenyl-ethanamide
COc1ccc2ncc(c3ccc(NNc4ccccc4)cc3)c([C@H](O)[C@H]5C[C@@H]6CC[N@]5C[C@@H]6C=C)c2c1	A1EQU	(~{s})-[(1~{s},2~{r},4~{s},5~{r})-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-3-[4-(2-phenylhydrazinyl)phenyl]quinolin-4-yl]methanol
CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc3c[nH]c4ccccc34)NC=O	A1EQV	macimorelin
CCCCCCOCCOCCNC(=O)c1ccc(C(O)=O)c(c1)C2=C3CC=C(C=C3Oc4cc(ccc24)N5[C@@H]6CC[C@H]5COC6)N7[C@@H]8CC[C@H]7COC8	A1EQX	2-[3,6-bis[(1r,5s)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1h-xanthen-9-yl]-4-[2-(2-hexoxyethoxy)ethylcarbamoyl]benzoic acid
CO[C@@H]1CO[C@@H]2[C@@H](CO[C@H]12)Oc3nc(Nc4ccc(N(C)CCN(C)C)c(NC(=O)CN)c4)ncc3Cl	A1ER0	n-[5-[[4-[[(3r,3ar,6r,6ar)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloranyl-pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]-2-azanyl-ethanamide
CCc1cc(cc(Cl)c1Nc2ccccc2C(O)=O)C(=O)NCCNC(=O)\C=C\C(O)=O	A1ER2	2-[[2-chloranyl-6-ethyl-4-[2-[[(e)-4-oxidanyl-4-oxidanylidene-but-2-enoyl]amino]ethylcarbamoyl]phenyl]amino]benzoic acid
Cc1cnccc1c2[nH]c(N)nc2c3ccc4OCCN(C(=O)C(C)(C)N)c4c3	A1ER4	2-azanyl-1-[6-[2-azanyl-5-(3-methylpyridin-4-yl)-1h-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-propan-1-one
N[C@@H](CC(=O)O[C@H](Cc1ccccc1)C(O)=O)C(O)=O	A1ER5	(2~{s})-2-azanyl-4-oxidanylidene-4-[(2~{r})-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]oxy-butanoic acid
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@]3C1=C(C)C4=NC(=CC5=[N@@+]6C(=C(C)C7=[N@@+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co]36C[C@H]8O[C@H]([C@H](O)[C@@H]8O)n9cnc%10c(N)ncnc9%10)[C@@](C)(CC(N)=O)[C@@H]5/C=C/C(N)=O)C(C)(C)[C@@H]4\C=C\C(N)=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]%11O[C@H]([C@H](O)[C@@H]%11O)n%12cnc%13C(=O)NC(=Nc%12%13)N	A1ER6	adenosylcobinamide-gdp
CO[C@@H]1CO[C@@H]2[C@@H](CO[C@H]12)Oc3nc(Nc4ccc(N(C)CCN(C)C)c(NC(=O)c5cnn(C)c5)c4)ncc3Cl	A1ER9	n-[5-[[4-[[(3r,3ar,6r,6ar)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloranyl-pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]-1-methyl-pyrazole-4-carboxamide
CC(=O)NCc1cc(Oc2ccc(cc2)N3C(=O)N(C4CCNCC4)c5ncnc(N)c35)c(O)cc1F	A1ERR	~{n}-[[5-[4-(6-azanyl-8-oxidanylidene-9-piperidin-4-yl-purin-7-yl)phenoxy]-2-fluoranyl-4-oxidanyl-phenyl]methyl]ethanamide
CC(=O)NCc1cccc(Oc2ccc(cc2)N3C(=O)N(C4CCNCC4)c5ncnc(N)c35)c1	A1ERS	~{n}-[[3-[4-(6-azanyl-8-oxidanylidene-9-piperidin-4-yl-purin-7-yl)phenoxy]phenyl]methyl]ethanamide
COc1ccc(cc1)C2=C(OC)C(=O)c3c(O2)cc4OC(C)(C)C=Cc4c3OCc5ccncc5	A1ERT	7-methoxy-8-(4-methoxyphenyl)-2,2-dimethyl-5-(pyridin-4-ylmethoxy)pyrano[3,2-g]chromen-6-one
C[C@H](O)c1[nH]c2ccccc2n1	A1ERZ	(1~{s})-1-(1~{h}-benzimidazol-2-yl)ethanol
O[C@@H](CNCCCN1C(=O)CC2(CCCC2)CC1=O)COc3cccc4[nH]ccc34	A1ES2	8-[3-[[(2~{s})-3-(1~{h}-indol-4-yloxy)-2-oxidanyl-propyl]amino]propyl]-8-azaspiro[4.5]decane-7,9-dione
OC(=O)CCc1ccc(cc1)C(F)(F)F	A1ES3	3-[4-(trifluoromethyl)phenyl]propanoic acid
CC(C)NC[C@H](O)COc1cccc2[nH]ccc12	A1ES4	(2~{s})-1-(1~{h}-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
Oc1cccc(Nc2ncnc3c(F)cc(cc23)c4cnc(F)c(N[S](=O)(=O)c5ccccc5)c4)c1	A1ES7	~{n}-[2-fluoranyl-5-[8-fluoranyl-4-[(3-hydroxyphenyl)amino]quinazolin-6-yl]pyridin-3-yl]benzenesulfonamide
CC1(C)CC(=O)N(CCCCN2CCN(CC2)c3ncccn3)C(=O)C1	A1ESA	gepirone
Cc1cnc(CNCC2(F)CCN(CC2)C(=O)c3ccc(F)c(Cl)c3)nc1	A1ESC	(3-chloranyl-4-fluoranyl-phenyl)-[4-fluoranyl-4-[[(5-methylpyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
CN(C)N(C)C(=O)[C@@]1(CCCN(C1)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)Cc4ccccc4	A1ESD	2-azanyl-n-[(2r)-1-[(3s)-3-[dimethylamino(methyl)carbamoyl]-3-(phenylmethyl)piperidin-1-yl]-3-(1h-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-methyl-propanamide
CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1	A1ESE	(7~{r})-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
CO[C@@H]1CO[C@H]2[C@@H]1OC=C2Oc3nc(Nc4ccc(OC[C@]56CCCN5C[C@H](F)C6)c(NC(=O)c7cnn(C)c7)c4)ncc3Cl	A1ESF	~{n}-[5-[[4-[[(3~{r},3~{a}~{r},6~{a}~{s})-3-methoxy-2,3,3~{a},6~{a}-tetrahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloranyl-pyrimidin-2-yl]amino]-2-[[(2~{r},8~{r})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide
CCC(=O)Nc1ccc2c(c1)n(C)cc2c3ccnc(Nc4cccc(C[S](=O)(=O)NCCN(C)C)c4)n3	A1ESP	~{n}-[3-[2-[[3-[2-(dimethylamino)ethylsulfamoylmethyl]phenyl]amino]pyrimidin-4-yl]-1-methyl-indol-6-yl]propanamide
NC[C@@]1(CC(O)=O)[C@@H]2CC[C@H]3C[C@@H]2[C@@H]1C3	A1ESQ	crisugabalin
CCC(=O)Nc1ccc2c(c1)n(C)cc2c3ccnc(Nc4cnn(CCN5CCOCC5)c4C)n3	A1ESW	~{n}-[1-methyl-3-[2-[[5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]indol-6-yl]propanamide
CCC(=O)Nc1ccc2c(c1)n(C)cc2c3ccnc(Nc4cn(CCN5CCOCC5)nc4C)n3	A1ESX	~{n}-[1-methyl-3-[2-[[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]indol-6-yl]propanamide
N[C@@](CO)(CO[P](O)(O)=O)Cc1ccc(cc1F)c2noc(n2)c3ccc(C4CCCCC4)c(c3)C(F)(F)F	A1ESY	[(2~{s})-2-azanyl-2-[[4-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluoranyl-phenyl]methyl]-3-oxidanyl-propyl] dihydrogen phosphate
CCCN=C1S\C(=C/c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c3ccccc3C	A1ESZ	(2~{z},5~{z})-5-[[4-[(2~{r})-2,3-bis(oxidanyl)propoxy]-3-chloranyl-phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one
Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC[C@H]3CCN4CCN(CC4)C(=O)C=NC(CO)(CO)CO)C(F)(F)F	A1ET4	~{n}-[4-[(2~{s})-2-[2-[4-[(2~{z})-2-[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]iminoethanoyl]piperazin-1-yl]ethyl]piperidin-1-yl]sulfonylphenyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
C[C@H]1CCC[C@H](O)CC[C@H](O)\C=C\c2cc(O)cc(O)c2C(=O)O1	A1ET8	(4s,8s,11s,12e)-4-methyl-8,11,16,18-tetrakis(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
C[C@H]1C[C@@H](O)CC(=O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1	A1ET9	(4s,6r,12e)-4-methyl-6,16,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
Cc1nc(nc2ccccc12)N3CC(C3)c4nc5ccc(F)cn5c4C(=O)N6CCNC7(CC7)C6	A1ETB	4,7-diazaspiro[2.5]octan-7-yl-[6-fluoranyl-2-[1-(4-methylquinazolin-2-yl)azetidin-3-yl]imidazo[1,2-a]pyridin-3-yl]methanone
CCCC[C@]1(Cc2cc(OCCCc3[nH]nnn3)c(Cl)c(Cl)c2C1=O)C4CCCC4	A1ETD	(2s)-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-5-[3-(1h-1,2,3,4-tetrazol-5-yl)propoxy]-3h-inden-1-one
CCCC[C@]1(Cc2cc(OCCCc3[nH]nnn3)c(F)c(F)c2C1=O)C4CCCCC4	A1ETE	(2s)-2-butyl-2-cyclohexyl-6,7-bis(fluoranyl)-5-[3-(1h-1,2,3,4-tetrazol-5-yl)propoxy]-3h-inden-1-one
Oc1cc(cc(F)c1N2CC(=O)N[S]2(=O)=O)c3cnn4CCCCc34	A1ETK	5-[2-fluoranyl-6-oxidanyl-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)phenyl]-1,1-bis(oxidanylidene)-1,2,5-thiadiazolidin-3-one
CC(C)CCN1CC(C1)c2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2	A1ETL	5-[2-fluoranyl-4-[1-(3-methylbutyl)azetidin-3-yl]-6-oxidanyl-phenyl]-1,1-bis(oxidanylidene)-1,2,5-thiadiazolidin-3-one
CN(C)c1sc(Cc2sc(cc2)N(C)C)cc1	A1ETT	5-[[5-(dimethylamino)thiophen-2-yl]methyl]-n,n-dimethyl-thiophen-2-amine
CN(CC#N)C(=O)C[C@H](Nc1[nH]c2ccccc2n1)c3cccc(c3)C(F)(F)F	A1ETX	(3~{s})-3-(1~{h}-benzimidazol-2-ylamino)-~{n}-(cyanomethyl)-~{n}-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
CC(C)NC(=O)/C=C/c1cccc2C(=O)NC(=Nc12)c3ccc(O)cc3	A1ETZ	(~{e})-3-[2-(4-hydroxyphenyl)-4-oxidanylidene-3~{h}-quinazolin-8-yl]-~{n}-propan-2-yl-prop-2-enamide
COc1ccc(cc1)C2=CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2	A1EUI	5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one
COc1ccc(Cn2cc(cn2)c3ccc4c(occ4[C@@H]5CCC(=O)NC5=O)c3)cc1	A1EUN	(3s)-3-[6-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]piperidine-2,6-dione
O[C@@H]1C[C@@](C[C@@H](OC(=O)/C=C(n2cnc3ncccc23)/c4ccccc4)[C@@H]1O)(OC[C@@H]5C[C@@H]5c6ccc(Cl)cc6)C(O)=O	A1EUP	(1~{s},3~{r},4~{r},5~{r})-1-[[(1~{r},2~{s})-2-(4-chlorophenyl)cyclopropyl]methoxy]-3-[(~{z})-3-imidazo[4,5-b]pyridin-1-yl-3-phenyl-prop-2-enoyl]oxy-4,5-bis(oxidanyl)cyclohexane-1-carboxylic acid
C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	A1EUW	artemisinin
Cc1ccc2nc(nc(NCC3(N)COC3)c2c1)N4CC[S](=O)(=O)c5ccccc5C4	A1EV1	~{n}-[(3-azanyloxetan-3-yl)methyl]-2-[1,1-bis(oxidanylidene)-3,5-dihydro-2~{h}-1$l^{6},4-benzothiazepin-4-yl]-6-methyl-quinazolin-4-amine
O[C@H]1C[C@H]2[C@H]3C[C@@H](O)[C@@H]4[C@H]3C[C@H]2[C@H]14	A1EVL	(3s,11r)-tetracyclo[6.3.0.02,6.05,9]undecane-3,11-diol
CCOc1cc(CN2CC3(C2)CC(=NO3)N4CCC(CC4)C(O)=O)cc(OCC)c1c5ccc(F)cc5	A1EVP	1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylic acid
CCOc1cc(CN2CCC3(CC2)CN(C(=O)N3)c4ccc(cc4)C(O)=O)c(cc1C)C5CC5	A1EVQ	4-[8-[(2-cyclopropyl-5-ethoxy-4-methyl-phenyl)methyl]-2-oxidanylidene-1,3,8-triazaspiro[4.5]decan-3-yl]benzoic acid
COCCOC[C@H]1Cc2ccc(Cc3ccc(F)cc3)cc2C(=O)N1Cc4ccc(cc4)C(F)(F)F	A1EVT	(3~{r})-7-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one
C[C@H]1CCC(=O)CN1C(=O)OC(C)(C)C	A1EVZ	~{tert}-butyl (2~{s})-2-methyl-5-oxidanylidene-piperidine-1-carboxylate
CN1CC[C@@]2([C@H]1Nc3ccccc23)[C@]45CCN[C@H]4Nc6ccccc56	A1EW0	(3~{a}~{s},8~{b}~{s})-8~{b}-[(3~{a}~{s},8~{b}~{r})-2,3,3~{a},4-tetrahydro-1~{h}-pyrrolo[2,3-b]indol-8~{b}-yl]-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indole
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC	A1EW5	[(2~{s})-2-[(~{z})-octadec-9-enoyl]oxy-3-oxidanyl-propyl] (~{z})-octadec-9-enoate
CN1CC[C@]2([C@@H]1Nc3ccccc23)[C@@]45CCN[C@@H]4Nc6ccccc56	A1EWC	(3~{a}~{r},8~{b}~{r})-8~{b}-[(3~{a}~{r},8~{b}~{s})-2,3,3~{a},4-tetrahydro-1~{h}-pyrrolo[2,3-b]indol-8~{b}-yl]-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indole
CC(C)(C)c1ccc2sc3C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(O)=O)c4O)[C@@H]5[C@@H]6C[C@@H]7C[C@]5(C[C@]7(C)O6)c3c2c1	A1EWE	3-(3-((2s,3s,5s,5ar,6s,12cr)-11-(tert-butyl)-2,6-dimethyl-7-oxo-1,2,3,4,5,5a,6,7-octahydro-2,5-epoxy-3,12c-methanobenzo[b]cyclohepta[5,6]benzo[1,2-d]thiophen-6-yl)propanamido)-2,4-dihydroxybenzoic acid
CN1CC[C@@]2([C@H]1Nc3ccccc23)[C@]45CCN(C)[C@H]4Nc6ccccc56	A1EWK	(3~{a}~{s},8~{b}~{s})-8~{b}-[(3~{a}~{r},8~{b}~{r})-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indol-8~{b}-yl]-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indole
Fc1ccc2N(CC3(CCN(CC3)C/C=C/c4ccc(Cl)cc4)c2c1)C(=O)c5ccc(Br)nc5	A1EWS	(6-bromanylpyridin-3-yl)-[1'-[(~{e})-3-(4-chlorophenyl)prop-2-enyl]-5-fluoranyl-spiro[2~{h}-indole-3,4'-piperidine]-1-yl]methanone
CC[S](=O)(=O)c1cccnc1c2nc3cc(cnc3n2C)C(F)(F)F	A1EWW	2-(3-ethylsulfonylpyridin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CN1CC[C@@]2([C@H]1Nc3ccccc23)[C@@]45CCN(C)[C@@H]4Nc6ccccc56	A1EWY	(3~{a}~{s},8~{b}~{s})-8~{b}-[(3~{a}~{s},8~{b}~{s})-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indol-8~{b}-yl]-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indole
NC1(CCN(CC1)c2nccc3occc23)Cc4ccc(Cl)cc4	A1EX3	4-[(4-chlorophenyl)methyl]-1-furo[3,2-c]pyridin-4-yl-piperidin-4-amine
NC1(CCN(CC1)c2ncnc3n(ccc23)C(F)F)Cc4ccc(cc4)c5ccc6CNC(=O)c6c5	A1EX4	6-[4-[[4-azanyl-1-[7-[bis(fluoranyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]phenyl]-2,3-dihydroisoindol-1-one
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)NC(=O)c3ccsc23	A1EY1	[(2r,3s,4r,5r)-5-[2,4-bis(oxidanylidene)thieno[2,3-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
N[C@@H](c1sccc1)c2ccc(cc2)c3ccccc3	A1EY2	(~{r})-(4-phenylphenyl)-thiophen-2-yl-methanamine
N[C@H](c1ccc(cc1)c2ccccc2F)c3sccn3	A1EY3	(~{r})-[4-(2-fluorophenyl)phenyl]-(1,3-thiazol-2-yl)methanamine
O=C(N[C@@H](c1sccc1)c2ccc(cc2)c3ccccc3)[C@H]4CCCNC4	A1EY4	(3~{s})-~{n}-[(~{r})-(4-phenylphenyl)-thiophen-2-yl-methyl]piperidine-3-carboxamide
O=C(CNC(=O)[C@@H]1CCNC1)N[C@@H](c2sccc2)c3ccc(cc3)c4ccccc4	A1EY5	(3~{r})-~{n}-[2-oxidanylidene-2-[[(~{r})-(4-phenylphenyl)-thiophen-2-yl-methyl]amino]ethyl]pyrrolidine-3-carboxamide
Fc1ccccc1c2ccc(cc2)[C@@H](NC(=O)CNC(=O)[C@@H]3CCNC3)c4sccc4	A1EY6	(3~{r})-~{n}-[2-[[(~{r})-[4-(2-fluorophenyl)phenyl]-thiophen-2-yl-methyl]amino]-2-oxidanylidene-ethyl]pyrrolidine-3-carboxamide
CC(C)=CCCC(/C)=C/CCC(/C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)O	A1EYK	(4~{e},6~{e},8~{e},10~{e},12~{e},14~{e},16~{e},18~{e},20~{e},22~{e},26~{e})-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-2-ol
COc1ccc(cc1OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c4ccc(OC)c(OC)c4	A1EYL	(3~{s},3~{a}~{r},6~{s},6~{a}~{r})-3,6-bis(3,4-dimethoxyphenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan
C[C@]1(C=C[C@H](C[C@@H]1C[N+]([O-])=O)NCCCC[C@H](N)C(O)=O)c2ccccc2	A1EYP	(2s)-2-azanyl-6-[[(1s,4r,5s)-4-methyl-5-(nitromethyl)-4-phenyl-cyclohex-2-en-1-yl]amino]hexanoic acid
N[C@@H](CO[C@H](c1cccc(F)c1)c2ccccc2OCc3ccccc3)C(O)=O	A1EZ0	(2~{s})-2-azanyl-3-[(~{r})-(3-fluorophenyl)-(2-phenylmethoxyphenyl)methoxy]propanoic acid
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC)OC(=O)CCCCCCCCCCCCCCC	A1EZI	[(2~{s})-2-hexadecanoyloxy-3-[methoxy(oxidanyl)phosphoryl]oxy-propyl] hexadecanoate
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)CO[P](O)(=O)OC[C@@H](N)C(O)=O	A1EZJ	(2~{r})-2-azanyl-3-[[(2~{r})-2-hexadecanoyloxy-3-pentadecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid
CC[C@@H](C)[C@H](O)C(O)=O	A1EZM	(2s,3r)-3-methyl-2-oxidanyl-pentanoic acid
CN1[C@@H]2CCOc3cc(F)c(F)cc3[C@H](N2N4C=CC(=O)C(=C4C1=O)O)c5ccccc5	A1EZW	cap-dependent endonuclease-in-27
CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3F)ccc12	A1F	1-(2-fluoro-4-methylphenyl)-n-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
N[C@H](C(O)=O)C12CC3CC(CC(C3)C1)C2	A1G	(2s)-amino[(3r,5r,7r)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acetic acid
O=C1N(NC=C1n2ccnn2)c3cc(ncn3)N4CCOCC4	A1H	2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)-1~{h}-pyrazol-3-one
COc1cc(cc(OC)c1OC)[S](=O)(=O)Oc2ccc3[nH]c(C)cc3c2	A1H00	(2-methyl-1~{h}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate
COc1cc(cc(OC)c1OC)[S](=O)(=O)Oc2ccc3[nH]c(C)cc3c2F	A1H01	(4-fluoranyl-2-methyl-1~{h}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate
CN1CCC[C@H](C1)NC(=O)CN2N=C(n3c(cc4sc(Cl)cc34)C2=O)C(C)(C)O	A1H02	2-[4-chloranyl-9-oxidanylidene-12-(2-oxidanylpropan-2-yl)-5-thia-1,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),3,7,11-tetraen-10-yl]-~{n}-[(3~{r})-1-methylpiperidin-3-yl]ethanamide
OC[C@H](O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	A1H03	l-glycero-alpha-d-galacto-heptopyranose
CC(C)[C@H](N)C(=O)NC[C@H](CCC[B-](O)(O)O)[C@H](N)C(O)=O	A1H04	[(5~{s})-5-azanyl-4-[[[(2~{s})-2-azanyl-3-methyl-butanoyl]amino]methyl]-6-oxidanyl-6-oxidanylidene-hexyl]-$l^{3}-oxidanyl-bis(oxidanyl)boron
OC(O)[C@H]1NC[C@H](O)[C@@H]1O	A1H05	(2s,3r,4s)-2-[bis(oxidanyl)methyl]pyrrolidine-3,4-diol
Fc1cccc(c1)n2ncc(n2)C(=O)NC[C@]3(NC(=O)NC3=O)C4CC4	A1H07	~{n}-[[(4~{r})-4-cyclopropyl-2,5-bis(oxidanylidene)imidazolidin-4-yl]methyl]-2-(3-fluorophenyl)-1,2,3-triazole-4-carboxamide
OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[C@H]1[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[C@H]2[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[C@H]3[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@@H]1CO	A1H09	haemophilus influenzae type b (hib) dp3 oligosaccharide 
N[C@H]1CN[C@](CCCC[B-](O)(O)O)(C1)C(O)=O	A1H0A	4-[(2~{r},4~{r})-4-azanyl-2-carboxy-pyrrolidin-2-yl]butyl-tris(oxidanyl)boranuide
OB(O)CCC[C@@H]1CCN[C@@H]1C(O)=O	A1H0B	(2~{s},3~{r})-3-[3-(dihydroxyboranyl)propyl]pyrrolidine-2-carboxylic acid
OC(=O)c1ccc(Cl)cc1NC(=O)COc2cccc3ccccc23	A1H0C	4-chloranyl-2-(2-naphthalen-1-yloxyethanoylamino)benzoic acid
OC(=O)c1[nH]c(c(c1)C(O)=O)c2c(cc(nc2C(O)=O)C(O)=O)C(O)=O	A1H0D	3-(3,5-dicarboxy-1~{h}-pyrrol-2-yl)pyridine-2,4,6-tricarboxylic acid
OC[C@H]1OCC(F)(F)[C@@H]1O	A1H0F	(2~{r},3~{r})-4,4-bis(fluoranyl)-2-(hydroxymethyl)oxolan-3-ol
Nc1ccc2sccc2c1	A1H0G	1-benzothiophen-5-amine
C[C@@H](N)c1ccc(I)cc1	A1H0J	(1~{r})-1-(4-iodophenyl)ethanamine
Nc1sc2cc(I)ccc2n1	A1H0K	6-iodanyl-2,3-dihydro-1,3-benzothiazol-2-amine
OC(=O)Cc1csc2ccccc12	A1H0L	2-(1-benzothiophen-3-yl)ethanoic acid
Nc1sc2cc(Br)ccc2n1	A1H0M	6-bromanyl-1,3-benzothiazol-2-amine
C[C@@H](N)c1ccc(Br)cc1	A1H0N	(1~{r})-1-(4-bromophenyl)ethanamine
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[S](O)(=O)=O)[C@@H]1O	A1H0P	3-o-sulfo-alpha-d-mannopyranose
NC(=N)NCc1cn(nn1)[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OCCCl	A1H0Q	1-[[1-[(2s,3s,4r,5s,6r)-2-(2-chloroethyloxy)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methyl]guanidine
Cc1cc2NC3=NC(=NC(C)(C)N3c2cc1C)N	A1H0S	4,4,7,8-tetramethyl-10~{h}-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
NC(=N)Nc1[nH]c2cc(Cl)cc(Cl)c2n1	A1H0T	1-[4,6-bis(chloranyl)-1~{h}-benzimidazol-2-yl]guanidine
COc1ccc2NC3=NC(=NC(C)(C)N3c2c1)N	A1H0U	7-methoxy-4,4-dimethyl-10~{h}-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
NC(=N)Nc1[nH]c2cc(Cl)c(Cl)cc2n1	A1H0V	1-[5,6-bis(chloranyl)-1~{h}-benzimidazol-2-yl]guanidine
COc1ccc2[nH]c(NC(N)=N)nc2c1	A1H0W	1-(5-methoxy-1~{h}-benzimidazol-2-yl)guanidine
OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	A1H0Z	d-ribitol-5-phosphate
O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O	A1H10	2-o-sulfo-beta-d-glucopyranuronic acid
COc1cc(cc(C(=O)NC[C@H]2CCCN2CC=C)c1OC)[S](N)(=O)=O	A1H11	veralipride, (r)-
CC1=CC(=O)CC(C)(C)C1	A1H13	3,5,5-trimethylcyclohex-2-en-1-one
Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@H]5CCCN(C5)C(=O)C=C	A1H14	ibrutinib (unbound form)
NC(=N)NC(=N)NCc1ccc(cc1)[S](N)(=O)=O	A1H15	1-carbamimidoyl-3-[(4-sulfamoylphenyl)methyl]guanidine
Cc1ncc(CO[P](O)(O)=O)c(\C=C\2SC(=S)NC\2=O)c1O	A1H16	[6-methyl-5-oxidanylidene-4-[(4-oxidanylidene-2-sulfanylidene-1,3-thiazol-5-yl)methyl]-4~{h}-pyridin-3-yl]methyl dihydrogen phosphate
CN(C)C(=O)c1oc(cc1C)[S](=O)(=O)Nc2ccc(Cl)c3c(Cl)c[nH]c23	A1H17	5-[[3,4-bis(chloranyl)-1~{h}-indol-7-yl]sulfamoyl]-~{n},~{n},3-trimethyl-furan-2-carboxamide;ethane
CNC(=O)C1CCN(CC1)C(=O)c2oc(cc2C)[S](=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34	A1H18	1-[5-[[3,4-bis(chloranyl)-1~{h}-indol-7-yl]sulfamoyl]-3-methyl-furan-2-yl]carbonyl-~{n}-methyl-piperidine-4-carboxamide
CCN(CC)Cc1ccc(OC)c(c1)c2[nH]c3nccc(c4ccc(C(O)=O)c(c4)C(C)C)c3c2	A1H19	4-[2-[5-(diethylaminomethyl)-2-methoxy-phenyl]-1~{h}-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yl-benzoic acid
OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[C@H]1[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[C@H]2[C@@H](O)[C@H](O)O[C@@H]2CO)O[C@@H]1CO	A1H1A	haemophilus influenzae type b (hib) dp2 oligosaccharide
OC[C@@H](O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	A1H1B	d-glycero-beta-d-galacto-heptopyranose
O[C@@H]1O[C@H](C[S](O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O	A1H1F	6-deoxy-6-sulfo-beta-d-galacto-heptopyranose
C[C@H]1Nc2cc(\C=C\C(=O)N(C)Cc3oc4ccccc4c3C)cnc2NC(=O)[C@H]1O	A1H1H	(~{e})-~{n}-methyl-~{n}-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2~{r},3~{s})-2-methyl-3-oxidanyl-4-oxidanylidene-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]prop-2-enamide
CN1N(Cc2cc(F)ccc2OCCCN([C@@H](Cc3ccccc3)C1=O)C(=O)COc4ccc(Cl)cc4Cl)C=N	A1H1I	(7~{s})-6-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-14-fluoranyl-10-(iminomethyl)-9-methyl-7-(phenylmethyl)-2-oxa-6,9,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-one
CN(N(Cc1cccc(Cl)c1F)C=N)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3	A1H1J	(phenylmethyl) ~{n}-[(2~{s})-1-[[(3-chloranyl-2-fluoranyl-phenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate
CN(N(Cc1ccc(Cl)cc1)C=N)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c3sccc3)C(C)(C)C	A1H1K	~{n}-[(2~{s})-1-[[(2~{s})-1-[[(4-chlorophenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-2-carboxamide
CCC[C@@H]1CC[C@H](CC1)[C@H]2CC[C@H](CC2)O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O	A1H1M	4-trans-(4-trans-propylcyclohexyl)-cyclohexyl alpha-maltoside
Oc1c2[C@H]3C[C@H](c4cc5[C@@H]6C[C@@H](c7ccccc67)c5cc34)c2c(O[P](O)(O)=O)c8[C@H]9C[C@H](c%10cc%11[C@@H]%12C[C@@H](c%13ccccc%12%13)c%11cc9%10)c18	A1H1O	(1r,5s,9s,16r,20r,24s,28s,35r)-22-(dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17),10,12,14,18,21,25,27(36),29,31,33,37-pentadecaen-3-ol
COc1cc(cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC)[S](N)(=O)=O	A1H1P	veralipride, (s)-
COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCC(=O)Nc4cn(C)c(c4)C(=O)Nc5ccc6sc(cc6c5)C(=O)Nc7cn(C)c(n7)C(=O)SC[C@@H](O)[C@H](O)CS	A1H1Q	~{s}-[(2~{s},3~{s})-2,3-bis(oxidanyl)-4-sulfanyl-butyl] 4-[[5-[[4-[4-[[(6~{a}~{s})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-benzothiophen-2-yl]carbonylamino]-1-methyl-imidazole-2-carbothioate
CCOC(=O)c1nc(NC(=O)c2sc3ccc(NC(=O)c4cc(NC(=O)CCCOc5cc6N=C[C@@H]7CCCN7C(=O)c6cc5OC)cn4C)cc3c2)cn1C	A1H1R	ethyl 4-[[5-[[4-[4-[[(6~{a}~{s})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-benzothiophen-2-yl]carbonylamino]-1-methyl-imidazole-2-carboxylate
Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccc(O)cc3)c1C#N	A1H1S	2-azanyl-4-(4-hydroxyphenyl)-6-(1~{h}-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
[Fe+3].CC(=O)N([OH-])CCCCCNC(=O)CCC(=O)N([OH-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CN(c1ccccn1)c2ccccn2	A1H1T	[5-[2-(dipyridin-2-ylamino)ethanoylamino]pentyl-[4-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentylamino]-4-oxidanylidene-butanoyl]amino]oxyiron
OB1O[C@H](CC(O)=O)c2ccccc12	A1H1U	2-[(3~{r})-1-oxidanyl-3~{h}-2,1-benzoxaborol-3-yl]ethanoic acid
O[C@@H]1O[C@H]([C@@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)C(O)=O	A1H1V	3-o-sulfo-alpha-l-idopyranuronic acid
CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)C(=O)N([C@H]4CCCC[C@@H]4O)c5cc(Cl)cc(Cl)c5	A1H1W	(2~{r},3~{r},4~{s},5~{r},6~{r})-~{n}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-~{n}-[(1~{s},2~{s})-2-oxidanylcyclohexyl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide
CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)C(=O)N([C@H]4CC[C@@H]4O)c5cc(Cl)cc(Cl)c5	A1H1X	(2~{r},3~{r},4~{s},5~{r},6~{r})-~{n}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-~{n}-[(1~{s},2~{s})-2-oxidanylcyclobutyl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide
CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)C(=O)N([C@H]4CCC[C@@H]4O)c5cc(Cl)cc(Cl)c5	A1H1Y	(2~{r},3~{r},4~{s},5~{r},6~{r})-~{n}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-~{n}-[(1~{s},2~{s})-2-oxidanylcyclopentyl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)OCc1cn(CCOCCOCCOCCNC(=O)CN(c2ccccn2)c3ccccn3)nn1	A1H1Z	[1-[2-[2-[2-[2-[2-(dipyridin-2-ylamino)ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methyl ~{n}-[5-[[4-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentyl]carbamate
N[C@H](CC(=O)N[C@@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H]2O[C@@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H](O)[C@@H]1O)C(O)=O	A1H20	(2~{s})-4-[[(2~{s},3~{r},4~{s},5~{r})-5-[[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]amino]-2-azanyl-4-oxidanylidene-butanoic acid
OCCOCCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCCOCCO)OCCOCCOCCOCCOCCOCCO	A1H22	glycerol ethoxylate
O=[V]12(=[n]3cccc4cccc(O1)c34)(=[n]5cccc6cccc(O2)c56)=O	A1H23	2-$l^{1}-oxidanyl-2,2'-spirobi[3-oxa-1$l^{4}-aza-2$l^{7}-vanadatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaene] 2-oxide
Cn1cc(nn1)c2cc(cc(c2)c3cn(C)nn3)C(O)=O	A1H27	3,5-bis(1-methyl-1,2,3-triazol-4-yl)benzoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSc4ccc(Cl)c(c4)C(O)=O)[C@@H](O)[C@H]3O	A1H28	5-[[(2~{s},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-chloranyl-benzoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCc4c[nH]nn4)[C@H](O)[C@@H]3O	A1H29	(2~{r},3~{r},4~{s},5~{s})-2-(6-aminopurin-9-yl)-5-[2-(1~{h}-1,2,3-triazol-4-yl)ethylsulfanylmethyl]oxolane-3,4-diol
CC[C@](O)(C(O)=O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N	A1H2A	(2~{s})-2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-2-yl]-2-oxidanyl-butanoic acid
C[P](C)(=O)c1ccccc1\C=C(/C#N)C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F	A1H2C	(~{e})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{n}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide
N[C@@H](C[C@@H]1CNc2ccccc12)C(O)=O	A1H2D	(2~{s})-2-azanyl-3-[(3~{s})-2,3-dihydro-1~{h}-indol-3-yl]propanoic acid
N[C@@H](CCCNC(N)=[NH2+])[P](=O)(Oc1ccccc1)Oc2ccccc2	A1H2E	1-[(4~{r})-4-azanyl-4-diphenoxyphosphoryl-butyl]guanidine
Cc1nnc2n1c3ccc(cc3C(=NC24CC4)c5ccc(Cl)cc5)c6cnn(CCCCCCCN7CCC(CC7)c8cccc9C(=O)N(Cc89)[C@H]%10CCC(=O)NC%10=O)c6	A1H2F	(3~{s})-3-[7-[1-[7-[4-[6-(4-chlorophenyl)-1-methyl-spiro[[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-8-yl]pyrazol-1-yl]heptyl]piperidin-4-yl]-3-oxidanylidene-1~{h}-isoindol-2-yl]piperidine-2,6-dione
N[C@@H](Cc1ccc(c(F)c1)[N+]([O-])=O)C(O)=O	A1H2H	(2~{s})-2-azanyl-3-(3-fluoranyl-4-nitro-phenyl)propanoic acid
N[C@@H](C[C@@H]1C(=O)Nc2ccc(O)cc12)C(O)=O	A1H2I	(2~{s})-2-azanyl-3-[(3~{s})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid
CC(C)C1=CC(=NNC1=O)Oc2c(Cl)cc(cc2Cl)N3N=C(N)C(=O)NC3=O	A1H2J	6-azanyl-2-[3,5-bis(chloranyl)-4-[(6-oxidanylidene-5-propan-2-yl-1~{h}-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
CCCCCCCCC/C=C/CCCCCC(=O)OC[C@@H](O)CO	A1H2K	7.10 monoacylglycerol (s-form)
CO[C@H]1[C@@H](Cc2cn(nn2)C3(COC3)C(F)F)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5ccc(Cl)c(F)c5F	A1H2L	(2~{r},3~{r},4~{s},5~{r},6~{r})-6-[[1-[3-[bis(fluoranyl)methyl]oxetan-3-yl]-1,2,3-triazol-4-yl]methyl]-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol
CO[C@H]1[C@@H](Cc2cn(nn2)C3(CF)COC3)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5ccc(Cl)c(F)c5F	A1H2M	(2~{r},3~{r},4~{s},5~{r},6~{r})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[3-(fluoranylmethyl)oxetan-3-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol
CO[C@H]1[C@@H](Cc2cn(nn2)C3(C)COC3)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5ccc(Cl)c(F)c5F	A1H2N	(2~{r},3~{r},4~{s},5~{r},6~{r})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)-1,2,3-triazol-4-yl]methyl]oxan-3-ol
CO[C@H]1[C@@H](Cc2onc(c2)C3(C)COC3)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5ccc(Cl)c(F)c5F	A1H2O	(2~{r},3~{r},4~{s},5~{r},6~{r})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]methyl]oxan-3-ol
CO[C@H]1[C@@H](Cc2cn(nn2)C3CCN(CC3)C(=O)NC(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5cc(F)c(F)c(F)c5	A1H2P	~{n}-~{tert}-butyl-4-[4-[[(2~{r},3~{r},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]methyl]-1,2,3-triazol-1-yl]piperidine-1-carboxamide
CO[C@H]1[C@@H](Cc2cn(nn2)[C@H]3CCOC[C@@H]3F)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5ccc(Cl)c(F)c5F	A1H2Q	(2~{r},3~{r},4~{s},5~{r},6~{r})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[(3~{r},4~{s})-3-fluoranyloxan-4-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol
CO[C@H]1[C@@H](Cc2cn(nn2)[C@H]3COC[C@H]3F)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5ccc(Cl)c(F)c5F	A1H2R	(2~{r},3~{r},4~{s},5~{r},6~{r})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[(3~{s},4~{s})-4-fluoranyloxolan-3-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol
CO[C@H]1[C@@H](Cc2cn(nn2)[C@@H]3COC[C@@H]3F)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5ccc(Cl)c(F)c5F	A1H2S	(2~{r},3~{r},4~{s},5~{r},6~{r})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[(3~{r},4~{r})-4-fluoranyloxolan-3-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol
CO[C@H]1[C@@H](Cc2cn(nn2)[C@@H]3CCOC[C@@H]3F)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5ccc(Cl)c(F)c5F	A1H2T	(2~{r},3~{r},4~{s},5~{r},6~{r})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[(3~{r},4~{r})-3-fluoranyloxan-4-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol
C[C@]12CCC(/C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)Cc5ccccn5)=N/O	A1H2U	(3~{z},8~{r},9~{s},10~{r},13~{s},14~{s},17~{r})-3-hydroxyimino-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1~{h}-cyclopenta[a]phenanthren-17-ol
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCCCC	A1H2V	[(2~{r})-3-[[(2~{r})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] octadecanoate
Cn1nc(cc1C(=O)N[C@H]2CCCC[C@H]2N)c3ccnc(Nc4cc(C)cc(C)c4)n3	A1H2W	n-[(1s,2r)-2-azanylcyclohexyl]-5-[2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide
OC[C@H]1O[C@H](O)[C@H](O)C(=O)[C@@H]1O	A1H2X	(2~{r},3~{r},5~{s},6~{s})-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-one
COc1cc(Nc2nccc(n2)c3cc(n(C)n3)C(=O)N[C@@H](C)CN4CCC4)cc(OC)c1	A1H2Y	n-[(2s)-1-(azetidin-1-yl)propan-2-yl]-3-{2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl}-1-methyl-1h-pyrazole-5-carboxamide
C[C@H](Cc1ccccc1)[N+]2=CC(ON2)=NC(=O)Nc3cccc(c3)C(F)(F)F	A1H2Z	(1~{e})-1-[3-[(2~{r})-1-phenylpropan-2-yl]-2~{h}-1,2,3-oxadiazol-3-ium-5-ylidene]-3-[3-(trifluoromethyl)phenyl]urea
C(Oc1ccc2[nH]ccc2c1)c3ccccc3	A1H32	5-phenylmethoxy-1~{h}-indole
F[B]1(F)n2cccc2C(=C3C=CC=[N+]13)CC4CC5(C4)CN(C5)C(=O)N6CC7(CC(C7)n8cnc(n8)C9CC9)C6	A1H35	[6-[[2,2-bis(fluoranyl)-1$l^{4},3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
O[C@H]1[C@@H]2CNC[C@H]1OC2	A1H36	(1~{r},5~{r},8~{s})-6-oxa-3-azabicyclo[3.2.1]octan-8-ol
O[C@H]1[C@H]2CO[C@@H]1[C@@H](F)CO2	A1H37	(1~{r},4~{s},5~{s},8~{s})-4-fluoranyl-2,6-dioxabicyclo[3.2.1]octan-8-ol
O[C@@H]1CN[C@@H]2CO[C@@H]1[C@H]2O	A1H38	(1~{r},4~{s},5~{r},8~{s})-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol
O[C@H]1CO[C@@H]2CO[C@H]1[C@H]2O	A1H39	(1~{r},4~{s},5~{r},8~{s})-2,6-dioxabicyclo[3.2.1]octane-4,8-diol
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4ccc(Cl)c(c4)C(O)=O)[C@@H](O)[C@H]3O	A1H3A	5-[[(2~{s},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-chloranyl-benzoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CSCc4cc(cc(c4)c5ccc(O)cc5)C(O)=O)[C@H](O)[C@H]3O	A1H3B	3-[[(2~{s},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(4-hydroxyphenyl)benzoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4ccc(c5ccccc5)c(c4)C(O)=O)[C@H](O)[C@@H]3O	A1H3C	5-[[(2~{s},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-phenyl-benzoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4cccc(c4)C(O)=O)[C@H](O)[C@@H]3O	A1H3D	3-[[(2~{s},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]benzoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4cc(\C=C\CO)cc(c4)C(O)=O)[C@@H](O)[C@H]3O	A1H3E	3-[[(2~{s},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-oxidanylprop-1-ynyl)benzoic acid
CN(C)CCOc1ncnc(C)c1c2ccc(C[n+]3cc(NC(=O)Nc4cccc(c4)C(F)(F)F)on3)nc2	A1H3F	1-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methyl-pyrimidin-5-yl]pyridin-2-yl]methyl]-1,2,3-oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
Nc1[nH+]cnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	A1H3G	2'-deoxyadenosine-5'-monophosphate (protonated at n1)
CCN1C(=O)N(CC)c2nc(/C=C/c3ccc(OC)c(O)c3)n(C)c2C1=O	A1H3H	1,3-diethyl-8-[(~{e})-2-(4-methoxy-3-oxidanyl-phenyl)ethenyl]-7-methyl-purine-2,6-dione
CCN1C(=O)N(CC)c2nc(/C=C/c3ccc(O)c(O)c3)n(C)c2C1=O	A1H3I	8-[(~{e})-2-[3,4-bis(oxidanyl)phenyl]ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione
CCN1C(=O)N(CC)c2nc([nH]c2C1=O)/C=C/c3ccc(OC)c(OC)c3	A1H3J	8-[(~{e})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7~{h}-purine-2,6-dione
CCN1C(=O)N(CC)c2nc(/C=C/c3ccc(O)c(OC)c3)n(C)c2C1=O	A1H3K	1,3-diethyl-8-[(~{e})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-7-methyl-purine-2,6-dione
CCN1C(=O)N(CC)c2nc([nH]c2C1=O)N=Nc3ccc(OC)c(OC)c3	A1H3L	8-[(~{e})-(3,4-dimethoxyphenyl)diazenyl]-1,3-diethyl-7~{h}-purine-2,6-dione
NC(=O)[C@@H]1CCC(=N)CN1C=O	A1H3M	(2~{s})-5-azanylidene-1-methanoyl-piperidine-2-carboxamide
C[C@@H](O)[C@@H](C=O)[C@H]1C[C@@H](SCCNC=N)C(=N1)C(O)=O	A1H3N	(2~{r},4~{r})-4-(2-methanimidamidoethylsulfanyl)-2-[(2~{s},3~{r})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{h}-pyrrole-5-carboxylic acid
C[C@@H](O)[C@@H](C=O)[C@H]1C[C@H](SCCNC=N)C(=N1)C(O)=O	A1H3O	(2~{r},4~{s})-4-(2-methanimidamidoethylsulfanyl)-2-[(2~{s},3~{r})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{h}-pyrrole-5-carboxylic acid
CCc1ccc(OC[C@@H](F)CO)c2occc12	A1H3P	(2~{s})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol
CCc1ccc(OC[C@H](F)CO)c2occc12	A1H3Q	(2~{r})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol
C[C@H]1COCCN1c2nc3CCNCCc3c(n2)c4csc5ccccc45	A1H3R	(3~{s})-4-[4-(1-benzothiophen-3-yl)-6,7,8,9-tetrahydro-5~{h}-pyrimido[4,5-d]azepin-2-yl]-3-methyl-morpholine
[nH]1cncc1c2ccc(Oc3ccccc3)cc2	A1H3S	5-(4-phenoxyphenyl)-1~{h}-imidazole
OC(=O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc4ccc(Oc5ccc(cc5)c6occn6)cc4)cc1	A1H3T	acebilustat
OC1CCN(CC1)Cc2ccc(Oc3ccc(cn3)c4[nH]ncc4)cn2	A1H3U	1-[[5-[5-(1~{h}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol
OC[C@H]1C[C@@H]2OC(=O)N[C@@H]2[C@@H](O)[C@@H]1O	A1H3V	(3~{a}~{r},4~{r},5~{r},6~{r},7~{a}~{s})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{h}-1,3-benzoxazol-2-one
C[S](=O)(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12	A1H3W	~{n}-[2-(5-phenylmethoxy-1~{h}-indol-3-yl)ethyl]methanesulfonamide
CCOC(=O)\C=C\c1c[nH]c2ccc(OCc3ccccc3)cc12	A1H3X	ethyl (~{e})-3-(5-phenylmethoxy-1~{h}-indol-3-yl)prop-2-enoate
OCCc1c[nH]c2ccc(OCc3ccccc3)cc12	A1H3Y	2-(5-phenylmethoxy-1~{h}-indol-3-yl)ethanol
CC(=O)CCc1c[nH]c2ccc(OCc3ccccc3)cc12	A1H3Z	4-(5-phenylmethoxy-1~{h}-indol-3-yl)butan-2-one
OC(=O)c1cccc(c1)c2[nH]nnn2	A1H40	3-(1~{h}-1,2,3,4-tetrazol-5-yl)benzoic acid
COc1cccc(c1)c2cccc(NC(=O)N3CCC(=CC3)c4ncnc5[nH]cc(C6CC6)c45)c2	A1H41	4-(5-cyclopropyl-7~{h}-pyrrolo[2,3-d]pyrimidin-4-yl)-~{n}-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2~{h}-pyridine-1-carboxamide
CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3[N+]([O-])=O)C(=O)N2	A1H42	2-(4-tert-butylphenyl)-8-nitroquinazolin-4(3h)-one
CC(C)(C)c1ccc(cc1)C2=Nc3c(NC(=O)[C@@H](O)CO)cccc3C(=O)N2	A1H43	(2~{s})-~{n}-[2-(4-~{tert}-butylphenyl)-4-oxidanylidene-3~{h}-quinazolin-8-yl]-2,3-bis(oxidanyl)propanamide
CC(C)(C)c1ccc(cc1)C2=Nc3c(NC(=O)[C@H](O)CO)cccc3C(=O)N2	A1H44	(2~{r})-~{n}-[2-(4-~{tert}-butylphenyl)-4-oxidanylidene-3~{h}-quinazolin-8-yl]-2,3-bis(oxidanyl)propanamide
N[C@@H](C[C@H]1C(=O)Nc2ccc(O)cc12)C(O)=O	A1H45	(2~{s})-2-azanyl-3-[(3~{r})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid
CN(C)CCCC(=O)Nc1ccc(nc1)C(=O)N[C@@]2(C)CCC[C@H](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45	A1H46	~{n}-[(1~{s},3~{r})-3-[[5-chloranyl-4-(1~{h}-indol-3-yl)pyrimidin-2-yl]amino]-1-methyl-cyclohexyl]-5-[4-(dimethylamino)butanoylamino]pyridine-2-carboxamide
O=C(NCc1ccc2[nH]ccc2c1)c3cccc(Nc4ccncc4)c3	A1H47	~{n}-(1~{h}-indol-5-ylmethyl)-3-(pyridin-4-ylamino)benzamide
C[C@H](n1nc(c2cncc(O)c2)c3c(N)ncnc13)C4=C(C5CCCC5)C(=O)N(Cc6ccccc6)N=C4	A1H48	5-[(1~{s})-1-[4-azanyl-3-(5-oxidanylpyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-cyclopentyl-2-(phenylmethyl)pyridazin-3-one
OC(=O)c1csc(n1)c2ccccc2O	A1H49	2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxylic acid
Cc1ccc(cc1C(F)(F)F)c2cc(cn3cc(nc23)C(=O)N4CCN(CC[C@H]4C(=O)NCCN5CCOCC5)[S](=O)(=O)c6ccccc6)C(O)=O	A1H4A	8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7s)-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4cc(cc(c4)c5cccnc5)C(O)=O)[C@@H](O)[C@H]3O	A1H4B	3-[[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-pyridin-3-yl-benzoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4cc(cc(c4)c5cccc(O)c5)C(O)=O)[C@@H](O)[C@H]3O	A1H4C	3-[[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-hydroxyphenyl)benzoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4cc(cc(c4)C(O)=O)n5ccnc5)[C@H](O)[C@@H]3O	A1H4D	3-[[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-imidazol-1-yl-benzoic acid
C[C@@H]1COCCN1C2=CC(=O)N=C(C2)N3CCCC[C@@H]3C(F)(F)F	A1H4E	4-[(3r)-3-methylmorpholin-4-yl]-2-[(2r)-2-(trifluoromethyl)piperidin-1-yl]-3h-pyridin-6-one
CC(=O)O[C@@H]1[C@@H](O)CN[C@@H]1Cc2ccc(OCC(=O)N[C@@H](CCCCN)C(O)=O)cc2	A1H4F	(2s)-2-[2-[4-[[(2r,3s,4s)-3-acetyloxy-4-oxidanyl-pyrrolidin-2-yl]methyl]phenoxy]ethanoylamino]-6-azanyl-hexanoic acid
Cc1nc2c([nH]cc2c3ccc4nn(Cc5c[nH]nc5)cc4c3Cl)cc1CN6CCNCC6	A1H4G	3-[4-chloranyl-2-(1h-pyrazol-4-ylmethyl)indazol-5-yl]-5-methyl-6-(piperazin-1-ylmethyl)-1h-pyrrolo[3,2-b]pyridine
Cn1cc2c(Cl)c(ccc2n1)c3c[nH]c4nc(cnc34)N5[C@@H]6CC[C@H]5C[C@@H](N)C6	A1H4H	(1r,5s)-8-[7-(4-chloranyl-2-methyl-indazol-5-yl)-5h-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine
C[S](=O)(=O)Nc1cccc2cc[nH]c12	A1H4I	n-(1h-indol-7-yl)methanesulfonamide
Clc1ccc(cc1)c2cc[nH]n2	A1H4J	3-(4-chlorophenyl)-1h-pyrazole
Nc1ccnc2CC(=Nc12)C(=O)Nc3cccnc3	A1H4K	7-azanyl-n-pyridin-3-yl-3h-pyrrolo[3,2-b]pyridine-2-carboxamide
Nc1ccc2[nH]ccc2n1	A1H4L	1h-pyrrolo[3,2-b]pyridin-5-amine
Nc1ccnc2cc[nH]c12	A1H4M	1h-pyrrolo[3,2-b]pyridin-7-amine
Nc1ncc(Cl)nc1Cl	A1H4N	3,5-bis(chloranyl)pyrazin-2-amine
CC1(N)CCN(CC1)c2cnc3c([nH]cc3c4cccc(Cl)c4Cl)c2	A1H4O	1-[3-[2,3-bis(chloranyl)phenyl]-1h-pyrrolo[3,2-b]pyridin-6-yl]-4-methyl-piperidin-4-amine
[nH]1cc(c2ccccc2)c3ncccc13	A1H4P	3-phenyl-1h-pyrrolo[3,2-b]pyridine
Cn1cc(Cl)c2cccc(N[S](=O)(=O)N3Cc4ccc(CN)cc4C3)c12	A1H4Q	5-(aminomethyl)-n-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide
NCCCc1cnc2c([nH]cc2c3cccc(Cl)c3Cl)c1	A1H4R	3-[3-[2,3-bis(chloranyl)phenyl]-1h-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine
Cc1nc2c([nH]cc2c3cccc(Cl)c3Cl)cc1CN4CCNCC4	A1H4S	3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1h-pyrrolo[3,2-b]pyridine
N[C@H]1C[C@@H]2CC[C@H](C1)N2c3cnc4c([nH]cc4c5cccc(Cl)c5Cl)c3	A1H4T	(1s,5r)-8-[3-[2,3-bis(chloranyl)phenyl]-1h-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine
Cc1ccc(cc1C#Cc2cnc(NC3CC3)nc2)C(=O)Nc4cc(cc(c4)C(F)(F)F)n5ccnc5	A1H4U	3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-~{n}-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-benzamide
Cc1ncc(CO[P](O)(O)=O)c([C@@H]2N[C@H](C(O)=O)C(C)(C)S2)c1O	A1H4V	(2~{r},4~{r})-5,5-dimethyl-2-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid
Oc1ccc2OC(=CC(=O)c2c1)C(=O)NCC3(O)CCCCC3	A1H4W	6-oxidanyl-~{n}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide
Cc1nc(N)c2c(F)c(F)c(NC3CCCC3)c(F)c2n1	A1H4X	~{n}7-cyclopentyl-5,6,8-tris(fluoranyl)-2-methyl-quinazoline-4,7-diamine
CCCCC[C@H]1CCc2nc(c(c3[nH]nnn3)c(c2C1)c4ccccc4)C5(CCCC5)COC	A1H4Y	(6~{s})-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(1~{h}-1,2,3,4-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline
CC[S](=O)(=O)OC[C@H]1O[C@H](OCc2c[nH]nn2)[C@H](O)[C@@H]1O	A1H50	[(2~{r},3~{s},4~{r},5~{s})-5-[(1-ethyl-1,2,3-triazol-4-yl)methoxy]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ethanesulfonate
CCCCCCCCCCCCCC(=O)N[C@@H](Cc1[nH]cnc1)C(O)=O	A1H51	(2~{s})-3-(1~{h}-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CCCCCCCCC/C=C/CCCCCC(=O)OC[C@H](O)CO	A1H52	7.10 monoacylglycerol (r-form)
N[S](=O)(=O)c1ccc(NCc2ccc(cc2)B(O)O)cc1	A1H53	[4-[[(4-sulfamoylphenyl)amino]methyl]phenyl]boronic acid
C[S](=O)(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4cc(Cl)cc(Cl)c4	A1H55	~{n}-[4-[4-[3,5-bis(chloranyl)phenyl]piperazin-1-yl]sulfonylphenyl]-3-(methylsulfonylamino)benzamide
Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1c3cccc(NC(=O)c4ccc(CNCCCN[S](C)(=O)=O)cn4)c3C	A1H56	~{n}-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridin-2-yl]carbonylamino]-2-methyl-phenyl]-2-methyl-phenyl]-5-[[3-(methylsulfonylamino)propylamino]methyl]pyridine-2-carboxamide
C[C@]1(Cn2ccnn2)[C@@H](N3[C@@H](CC3=O)[S]1(=O)=O)C(O)=O	A1H57	tazobactam (2s,3s,5r)
Cc1cccc[n+]1[Pt](N)Cl	A1H58	azanyl-chloranyl-(2-methylpyridin-1-ium-1-yl)platinum
CNC(=O)[C@@H](Cc1ccncc1)NC(=O)C[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC4CCC4)NC(=O)c5ccnc(C=N)c5	A1H59	~{n}-[(2~{s})-3-cyclobutyl-1-[[(2~{r})-1-(1~{h}-indol-3-yl)-4-[[(2~{r})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]amino]-4-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-(iminomethyl)pyridine-4-carboxamide
CO[C@H]1[C@@H](Cc2cn(nn2)C(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1n3cc(nn3)c4cc(F)c(F)c(F)c4	A1H5A	(2~{r},3~{r},4~{s},5~{r},6~{r})-6-[(1-~{tert}-butyl-1,2,3-triazol-4-yl)methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol
[O-][N+](=O)c1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F	A1H5B	8-nitro-2-[4-(trifluoromethyl)phenyl]-3h-quinazolin-4-one
CCCc1ncc(C[n+]2ccccc2C)c(N)n1	A1H5C	amprolium
CCN(CCO)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12	A1H5D	hydroxychloroquine
CCCCCCCCO[C@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O	A1H5E	[(2~{s},3~{s},4~{s},5~{r},6~{s})-6-octoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid
Fc1cc(ccc1C(F)(F)F)[S](=O)(=O)N2CCOC3(CN(C3)C(=O)CCl)C2	A1H5F	2-chloranyl-1-[8-[3-fluoranyl-4-(trifluoromethyl)phenyl]sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]ethanone
CC(C)C[S](=O)(=O)NCc1cccc(c1)c2ccc3c([nH]nc3NC(=O)C4CC4)c2	A1H5G	~{n}-[6-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]-1~{h}-indazol-3-yl]cyclopropanecarboxamide
CCC(=O)N1CCc2ccc(Oc3ccc(c(F)c3)C(F)(F)F)cc2C1	A1H5I	1-[7-[3-fluoranyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1~{h}-isoquinolin-2-yl]propan-1-one
CC[S](=O)(=O)n1ccc2cc(ccc12)C(=O)NCc3ccc(N[S](=O)(=O)C4CC4)cc3C(F)(F)F	A1H5J	~{n}-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonyl-indole-5-carboxamide
FC(F)(F)Oc1ccc(NC(=O)N[C@H]2CC[C@@H](CC2)Oc3ccc(cc3)C(=O)NCCOCCOCCOCCOCCNC(=O)COc4cccc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)cc1	A1H5L	~{n}-[2-[2-[2-[2-[2-[2-[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[[4-(trifluoromethyloxy)phenyl]carbamoylamino]cyclohexyl]oxy-benzamide
Fc1cccc(Cn2ccc3cc(ccc23)C(=O)NCc4ccc(N[S](=O)(=O)CCCc5cn(CCOCCOCC(=O)Nc6ccc7C(=O)N(C8CCC(=O)NC8=O)C(=O)c7c6)nn5)cc4C(F)(F)F)c1	A1H5M	~{n}-[[4-[3-[1-[2-[2-[2-[[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-5-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]propylsulfonylamino]-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
N[C@@H](CCCCN=C(CO)c1ccccc1)C(O)=O	A1H5N	2-imino-2-phenylethanol-lysine
CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4cc(Cl)cc(Cl)c4)[S](C)(=O)=O	A1H5P	n-[4-[4-[3,5-bis(chloranyl)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
COc1ccc2nccc(n3cc(CCNCc4ccc5SCC(=O)Nc5c4)nn3)c2n1	A1H5Q	6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)-1,2,3-triazol-4-yl]ethylamino]methyl]-4h-1,4-benzothiazin-3-one
CCc1ccccc1N(C)c2cc3n(C)cnc3cn2	A1H5R	~{n}-(2-ethylphenyl)-~{n},1-dimethyl-imidazo[4,5-c]pyridin-6-amine
CCCCCC\C=C/C[C@@H](O)CC(O)=O	A1H5T	(~{z},3~{r})-3-oxidanyldodec-5-enoic acid
CCC(=O)N1C[C@H](C)N(C[C@H]1C)C2=NC(=O)[N@@]3c4nc(c(Cl)cc24)c5c(F)ccc(F)c5OCCOc6ccnc(C(C)C)c36	A1H5U	(5asa,17ara)-20-chloro-2-[(2s,5r)-2,5-dimethyl-4-(prop-2-enoyl)piperazin-1-yl]-14,17-difluoro-6-(propan-2-yl)-11,12-dihydro-4h-1,18-(ethanediylidene)pyrido[4,3-e]pyrimido[1,6-g][1,4,7,9]benzodioxadiazacyclododecin-4-one
CCOc1cc(F)c(Cl)cc1C(=O)NCC(C)(C)CC(=O)NC2=C(COC)N3CCCc4ccccc4N3C2=O	A1H5V	5-chloranyl-2-ethoxy-4-fluoranyl-~{n}-[4-[[3-(methoxymethyl)-1-oxidanylidene-6,7-dihydro-5~{h}-pyrazolo[1,2-a][1,2]benzodiazepin-2-yl]amino]-2,2-dimethyl-4-oxidanylidene-butyl]benzamide
N[C@@H](CN=[N+]=N)C(O)=O	A1H5W	3-azido-l-alanine
NC[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1n2cc(nn2)c3ccccc3	A1H5X	(2~{r},3~{s},4~{r},5~{s},6~{s})-6-[(2~{s})-3-azanyl-2-oxidanyl-propoxy]-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,4-diol
OC[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1n2cc(nn2)c3ccccc3	A1H5Y	(2~{r},3~{s},4~{r},5~{s},6~{s})-6-[(2~{s})-2,3-bis(oxidanyl)propoxy]-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,4-diol
OC[C@H]1O[C@H](OC[C@H]2CCCNC2)[C@H]([C@@H](O)[C@@H]1O)n3cc(nn3)c4ccccc4	A1H5Z	(2~{r},3~{s},4~{r},5~{s},6~{s})-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)-6-[[(3~{s})-piperidin-3-yl]methoxy]oxane-3,4-diol
O[C@@H](c1cn(nn1)c2ccccc2)c3n4cncc4sc3C5CC5	A1H60	(~{r})-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-(1-phenyl-1,2,3-triazol-4-yl)methanol
Cc1ccc2cncn2c1	A1H61	6-methylimidazo[1,5-a]pyridine
OC(=O)c1sc2ncc(C#N)c(N3CCc4[nH]nc(C(=O)N[C@@H](CC(=O)NCCOCCN5CCOCC5)c6cccc(Br)c6)c4C3)c2c1	A1H62	4-[3-[[(1~{s})-1-(3-bromophenyl)-3-[2-(2-morpholin-4-ylethoxy)ethylamino]-3-oxidanylidene-propyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-5-cyano-thieno[2,3-b]pyridine-2-carboxylic acid
CCC1=Cc2ncc(CN3CCN(CC3)c4ccc(nc4)C(=O)NC)cc2NC1=O	A1H63	5-[4-[(7-ethyl-6-oxidanylidene-5~{h}-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-~{n}-methyl-pyridine-2-carboxamide
CNC(=O)c1ccc(N2CCN(CC2)Cc3ccc4N=C(C)C(=O)Nc4c3F)c(F)n1	A1H64	6-fluoranyl-5-[4-[(5-fluoranyl-2-methyl-3-oxidanylidene-4~{h}-quinoxalin-6-yl)methyl]piperazin-1-yl]-~{n}-methyl-pyridine-2-carboxamide
CCCCCCCCCCC1=CC(=O)C(=C(C)C1=O)C	A1H65	decylplastoquinone
CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(=CC[C@H]3C(C)(C)Oc2c1)CO	A1H66	(6ar,10ar)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
C[C@H]1N(CCN(C)C1=O)c2scnc2[S](=O)(=O)c3ccccc3Cl	A1H67	(3r)-4-[4-(2-chlorophenyl)sulfonyl-1,3-thiazol-5-yl]-1,3-dimethyl-piperazin-2-one
COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(C)c4	A1H68	(1-methylpyrazol-4-yl)methyl (2s)-1-[(2s)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](N)(=O)=O	A1H69	[(3~{r},5~{r},8~{r},9~{s},10~{s},13~{s},14~{s},17~{s})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{h}-cyclopenta[a]phenanthren-3-yl] sulfamate
OC(=O)C12CC3CC(CC(C3)C1)C2	A1H6A	adamantane-1-carboxylic acid
Cc1ccc(SCCC(=O)Oc2ccc(cc2)[S](N)(=O)=O)cc1	A1H6C	(4-sulfamoylphenyl) 3-(4-methylphenyl)sulfanylpropanoate
Clc1cc(CNCCCCN[S](=O)(=O)c2cccc3cnccc23)ccc1c4ccccc4	A1H6D	~{n}-[4-[(3-chloranyl-4-phenyl-phenyl)methylamino]butyl]isoquinoline-5-sulfonamide
Clc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6	A1H6E	7-[(2-chloranyl-1,3-benzothiazol-6-yl)sulfonyl]-~{n}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-azaspiro[3.5]nonan-2-amine
Cc1cnc2c(cccc2[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3)c1	A1H6F	~{n}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine
Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6	A1H6G	~{n}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-7-azaspiro[3.5]nonan-2-amine
CN1C(=O)N(C)c2cc(ccc12)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6	A1H6H	5-[[2-[(3-chloranyl-4-phenyl-phenyl)methylamino]-7-azaspiro[3.5]nonan-7-yl]sulfonyl]-1,3-dimethyl-benzimidazol-2-one
Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3	A1H6I	~{n}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine
COC(=O)CN(CCCCCNCc1ccc(c(Cl)c1)c2ccccc2)[S](=O)(=O)c3ccc4ncsc4c3	A1H6J	methyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate
OC(=O)Cc1cn2nc(ccc2n1)c3ccc(Cl)cc3	A1H6K	2-[6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]ethanoic acid
O=C1Cc2cc(ccc2CCN1c3ccccc3)c4ccnc5[nH]ccc45	A1H6L	8-(azaindolyl)-benzoazepinone
CC(\C=C\C1=C(C)CCCC1(C)C)=C/C2=C/C(CCC2)=C/C=O	A1H6M	11,20-ethanoretinal
OC(=O)CN(CC(O)=O)c1ccccc1OCCOc2ccccc2N(CC(O)=O)CC(O)=O	A1H6N	2-[[2-[2-[2-[bis(2-hydroxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]-(2-hydroxy-2-oxoethyl)amino]ethanoic acid
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)SC[C@H]5CC[C@H](CC5)CN6CCOCC6)cc2	A1H6O	(2s,4r)-1-[(2r)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-3-[[cis-4-(morpholin-4-ylmethyl)cyclohexyl]methylsulfanyl]butanoyl]-n-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CC(C)c1oc(CSc2sc(NC(=O)C3CCNCC3)nc2)nc1	A1H6P	~{n}-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
O[C@@H](C1CCCCC1)C2=C(S[C@@H]3CNCN23)C4CCCC4	A1H6R	(~{s})-[(7~{a}~{r})-2-cyclopentyl-5,6,7,7~{a}-tetrahydroimidazo[5,1-b][1,3]thiazol-3-yl]-cyclohexyl-methanol
C[C@](O)(CC(O)=O)C(O)=O	A1H6S	(2~{s})-2-methyl-2-oxidanyl-butanedioic acid
O[C@@H](c1cn(nn1)c2ccccc2)c3n4cncc4ccc3Cl	A1H6T	(~{r})-(6-chloranylimidazo[1,5-a]pyridin-5-yl)-(1-phenyl-1,2,3-triazol-4-yl)methanol
O[C@@H](C1CCCCC1)c2cccc3cncn23	A1H6U	(~{s})-cyclohexyl(imidazo[1,5-a]pyridin-5-yl)methanol
O[C@@H](c1cn(nn1)c2ccc3[nH]ccc3c2)c4n5cncc5sc4C6CC6	A1H6V	(~{r})-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-[1-(1~{h}-indol-5-yl)-1,2,3-triazol-4-yl]methanol
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)ccc3C(=O)C(=COc23)c4ccc(O)cc4	A1H6W	puerarin
N[S](=O)(=O)c1ccc(I)cc1	A1H6X	4-iodanylbenzenesulfonamide
C[S](=O)(=O)c1ccc(Br)cc1	A1H6Y	1-bromanyl-4-methylsulfonyl-benzene
N[C@@H](Cc1ccc(N)nc1)C(O)=O	A1H6Z	(2~{s})-2-azanyl-3-(6-azanylpyridin-3-yl)propanal
OC(=O)[C@@H]1CC[C@H]2[C@H](C=C)[C@H]3CCC[C@H](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C(=O)N12	A1H70	(1~{s},4~{s},7~{s},8~{s},9~{r})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxylic acid
CCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](O[C@H](C)[C@H](N)C=O)[C@H](Cc2ccccc2)NC1=O	A1H71	sybactin derivative
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3[C@@H](O)[C@@H](O)C[C@H](O)C/3=C	A1H72	1,4b,25-trihydroxyvitamin d3
Nc1nc2cc(CN3C(=O)c4cc(F)ccc4[C@]35CCN(Cc6ccc(F)cc6)C5=O)[nH]c2cc1F	A1H73	(3~{s})-2-[(5-azanyl-6-fluoranyl-1~{h}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
CC(C)(C)c1cc(NC(=O)Nc2cccc(c2)c3c[nH]c4ncnc(N5CCOCC5)c34)n(n1)c6ccc7ncccc7c6	A1H74	1-(5-~{tert}-butyl-2-quinolin-6-yl-pyrazol-3-yl)-3-[3-(4-morpholin-4-yl-7~{h}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]urea
CC(C)(O)CCC[C@H]([C@H]1C[C@@H]1CCC(C)(C)O)[C@H]2CC[C@H]3\C(CCC[C@]23C)=C\C=C4\C[C@@H](O)C[C@H](O)C4=C	A1H75	(1~{r},3~{s},5~{z})-5-[(2~{e})-2-[(1~{r},3~{a}~{s},7~{a}~{r})-7~{a}-methyl-1-[(1~{r})-5-methyl-1-[(1~{s},2~{s})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
Fc1ccc(CNC(=O)[C@H]2N(Cc3[nH]c4cccnc4c3)C(=O)c5ccccc25)cc1	A1H76	(1~{s})-~{n}-[(4-fluorophenyl)methyl]-3-oxidanylidene-2-(1~{h}-pyrrolo[3,2-b]pyridin-2-ylmethyl)-1~{h}-isoindole-1-carboxamide
O[C@H](CNCC1CC1)[C@@H](Cc2ccccc2)N[C@@H]3c4ccccc4c5ccccc35	A1H77	(2~{r},3~{s})-1-(cyclopropylmethylamino)-3-(9~{h}-fluoren-9-ylamino)-4-phenyl-butan-2-ol
NC(=O)[C@@H]1CC[C@H]2[C@H](C=C)[C@H]3CCC[C@H](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C(=O)N12	A1H78	(1~{s},4~{s},7~{s},8~{s},9~{r})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxamide
OCCN(CCO)CC[S](O)(=O)=O	A1H79	bes buffer
COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4sc(C)nc4	A1H7A	(2-methyl-1,3-thiazol-5-yl)methyl (2s)-1-[(2s)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4scnc4C	A1H7B	(4-methyl-1,3-thiazol-5-yl)methyl (2s)-1-[(2s)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4scnc4Cl	A1H7C	(4-chloranyl-1,3-thiazol-5-yl)methyl (2s)-1-[(2s)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
CCCn1cc(COC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)cn1	A1H7D	(1-propylpyrazol-4-yl)methyl (2s)-1-[(2s)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(CCO)c4	A1H7E	[1-(2-hydroxyethyl)pyrazol-4-yl]methyl (2s)-1-[(2s)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
CCn1cc(COC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)cn1	A1H7F	(1-ethylpyrazol-4-yl)methyl (2s)-1-[(2s)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(c4)C(C)C	A1H7G	(1-propan-2-ylpyrazol-4-yl)methyl (2s)-1-[(2s)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
CC(C)(C)c1cn(Cc2sc(cc2)C(=O)NNC(=O)C(F)F)nn1	A1H7I	~{n}'-[2,2-bis(fluoranyl)ethanoyl]-5-[(4-~{tert}-butyl-1,2,3-triazol-1-yl)methyl]thiophene-2-carbohydrazide
O[B]1(O)O[C@@H](CN[S](=O)(=O)N2CCCC2)c3ccccc13	A1H7J	~{n}-[[(3~{r})-1,1-bis(oxidanyl)-3~{h}-2,1$l^{4}-benzoxaborol-3-yl]methyl]pyrrolidine-1-sulfonamide
CCCC[C@@H](NC(=O)c1ccnc(c1)C#N)C(=O)N[C@H](CC(=O)N[C@H](Cc2ccncc2)C(=O)NC)Cc3c[nH]c4ccccc34	A1H7K	2-cyano-~{n}-[(2~{r})-1-[[(2~{s})-1-(1~{h}-indol-3-yl)-4-[[(2~{r})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]amino]-4-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]pyridine-4-carboxamide
CCCC[C@@H](NC(=O)c1ccnc(c1)C#N)C(=O)N[C@@H](CC(=O)N[C@@H](Cc2ccncc2)C(O)=O)Cc3c[nH]c4ccccc34	A1H7L	(2~{s})-2-[[(3~{r})-3-[[(2~{r})-2-[(2-cyanopyridin-4-yl)carbonylamino]hexanoyl]amino]-4-(1~{h}-indol-3-yl)butanoyl]amino]-3-pyridin-4-yl-propanoic acid
CCC(=O)N1Cc2nc(n(c3ccncc3)c2C1)c4cccc(c4)C#Cc5ncccn5	A1H7N	1-[3-pyridin-4-yl-2-[3-(2-pyrimidin-2-ylethynyl)phenyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
CCC(=O)N1Cc2nc(n(c2C1)c3ccncc3)c4cccc(/C=C/c5oc(cn5)C6CC6)c4	A1H7O	1-[2-[3-[(e)-2-(5-cyclopropyl-1,3-oxazol-2-yl)ethenyl]phenyl]-3-pyridin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
CCC(=O)N1CCC[C@@H]1c2ccccc2	A1H7Q	1-[(2r)-2-phenylpyrrolidin-1-yl]propan-1-one
C[C@H](N)Cc1ccc(Br)cc1	A1H7R	(2s)-1-(4-bromophenyl)propan-2-amine
C[C@H](CCC(=O)Oc1ccc(CC2=[SH]C(=NC2=O)N)cc1)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C	A1H7S	[4-[(2-azanyl-4-oxidanylidene-1,3-thiazol-5-yl)methyl]phenyl] (4~{r})-4-[(3~{r},5~{r},7~{r},8~{r},9~{s},10~{s},12~{s},13~{r},14~{s},17~{r})-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{h}-cyclopenta[a]phenanthren-17-yl]pentanoate
C[C@H]1N(CCN(C)C1=O)C2=C(NCS2)[S](=O)(=O)c3ccccc3C#N	A1H7T	2-[[5-[(2~{r})-2,4-dimethyl-3-oxidanylidene-piperazin-1-yl]-2,3-dihydro-1,3-thiazol-4-yl]sulfonyl]benzenecarbonitrile
COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(C)c4C	A1H7U	(1,5-dimethylpyrazol-4-yl)methyl (2~{s})-1-[(2~{s})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1F	A1H7V	(2r,3s,4s,5r,6r)-6-dodecoxy-5-fluoranyl-2-(hydroxymethyl)oxane-3,4-diol
CC(C)Cc1c(C)nc(nc1C)N2CCC(CC2)N(C)c3cc(cnn3)C(=O)NCCN4CCCC4	A1H7W	6-[[1-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]piperidin-4-yl]-methyl-amino]-n-(2-pyrrolidin-1-ylethyl)pyridazine-4-carboxamide
Cn1cnc(c2cc(CNc3cccnc3)ccc2C)c1c4ccc5NC(=O)COc5c4	A1H7X	7-[3-methyl-5-[2-methyl-5-[(pyridin-3-ylamino)methyl]phenyl]imidazol-4-yl]-4~{h}-1,4-benzoxazin-3-one
Cn1cnc(c2cc(ccc2C)C(=O)Nc3ccccc3)c1c4ccc5NC(=O)COc5c4	A1H7Y	4-methyl-3-[1-methyl-5-(3-oxidanylidene-4~{h}-1,4-benzoxazin-7-yl)imidazol-4-yl]-~{n}-phenyl-benzamide
Cc1onc(c2cc(CN3CCCCC3)ccc2C)c1c4ccc5NC(=O)COc5c4	A1H7Z	7-[5-methyl-3-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1,2-oxazol-4-yl]-4~{h}-1,4-benzoxazin-3-one
CN(C)CCCOc1ccc(CCc2nc3cc(ccc3n2CCN4CCN(CC4)CC(=O)NCCCCCCC(=O)NC(C(=O)N5CC(O)CC5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C)c8c(C)onc8C)cc1	A1H80	1-[2-[7-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]heptanoylamino]-3,3-dimethyl-butanoyl]-n-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
COCCNC(=O)CN1CCN(CC1)CCn2c(CCc3ccc(OCCCN(C)C)cc3)nc4cc(ccc24)c5c(C)onc5C	A1H81	2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]-n-(2-methoxyethyl)ethanamide
CN(C)CCCOc1ccc(CCc2nc3cc(ccc3n2CCN4CCN(CC4)CC(=O)NCCOc5cccc6C(=O)N([C@@H]7CCC(=O)NC7=O)C(=O)c56)c8c(C)onc8C)cc1	A1H83	n-[2-[2-[(3r)-2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethyl]-2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanamide
Cc1onc(C)c1c2ccc3n(CCN4CCOCC4)c(CCc5ccc(OCCCC(=O)NCCOCCOCCOCCNC(=O)COc6cccc7C(=O)N(C8CCC(=O)NC8=O)C(=O)c67)cc5)nc3c2	A1H84	n-[2-[2-[2-[2-[2-[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]butanamide
C[C@H](O)COCC(CO)(CO)COC[C@H](C)OC[C@H](C)O	A1H87	2-[[(2s)-2-oxidanylpropoxy]methyl]-2-[[(2s)-2-[(2s)-2-oxidanylpropoxy]propoxy]methyl]propane-1,3-diol
Nc1sc2cc(O)ccc2n1	A1H88	2-amino-1,3-benzothiazol-6-ol
COc1c(F)c(c(F)c(NC2CCCCCCC2)c1[S](=O)(=O)CCCO)[S](N)(=O)=O	A1H89	3-(cyclooctylamino)-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)-5-methoxybenzenesulfonamide
NC(=N)Nc1sc(CN2[C@H](C(=O)NCc3ccc(F)cc3)c4ccccc4C2=O)cn1	A1H8A	(1~{s})-2-[(2-carbamimidamido-1,3-thiazol-5-yl)methyl]-~{n}-[(4-fluorophenyl)methyl]-3-oxidanylidene-1~{h}-isoindole-1-carboxamide
Nc1ccc2[nH]c(CN3C(=O)c4cc(F)ccc4[C@]35CCN(Cc6ccc(F)cc6)C5=O)cc2n1	A1H8B	(3~{s})-2-[(5-azanyl-1~{h}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
CCN(CCN)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1n5cnnc5	A1H8C	5-[[4-[2-azanylethyl(ethyl)amino]-3-(1,2,4-triazol-4-yl)phenyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O--]1[V+4][O--][V+4]1[O--][V+4]2[O--][V+4]3[O--][V+4][O--][V+4]4[O--][V+4]([O--]4)[O--][V+4]([O--]3)[O--][V+4]5[O--][V+4][O--][V+4]67[O--][V+4]([O--][V+4][O--][V+4]([O--][V+4]([O--]5)[O--]6)[O--]7)[O--]2	A1H8D	polyoxidovanadate complex
CCCC(=O)NCCCN1CCc2c(C1)[nH]c3ccc(Cl)cc23	A1H8F	n-[3-(6-chloranyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide
CCOC(=O)C1=C(OC)N=C2[C@@H](CCCN2C1=O)N([C@@H](C)c3ccccc3)C(=O)Nc4ccccc4C(C)C	A1H8G	ethyl (9~{r})-2-methoxy-4-oxidanylidene-9-[[(1~{s})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
Fc1ccc(C(=O)CN2CNC=N2)c(F)c1	A1H8H	1-[2,4-bis(fluoranyl)phenyl]-2-(3,4-dihydro-1,2,4-triazol-2-yl)ethanone
CC(F)(F)COc1cccc(c1)c2c(F)c(F)c(NC(=O)c3c(O)nn4ccccc34)c(F)c2F	A1H8I	n-[4-[3-[2,2-bis(fluoranyl)propoxy]phenyl]-2,3,5,6-tetrakis(fluoranyl)phenyl]-2-oxidanyl-pyrazolo[1,5-a]pyridine-3-carboxamide
CN1CCN(CC1)Cc2ccc(NCc3ccc(cc3)C(F)(F)F)cc2	A1H8J	4-[(4-methylpiperazin-1-yl)methyl]-n-[[4-(trifluoromethyl)phenyl]methyl]aniline
C[N+](C)(C)CCO[P](O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	A1H8K	fluorinated fos-choline-8
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC	A1H8M	sphingomyelin c18
Cc1cc2N(C[C@@H](O)[C@H](O)[C@@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)n4cnc5c(N)ncnc45)C6=C(N(C(=O)CCc7ccc(Nc8cc(ccn8)C(=O)NC[C@H](O)CN9CCc%10ccccc%10C9)cc7)c2cc1C)C(=O)NC(=O)N6	A1H8N	[[(2~{s},3~{r},4~{s},5~{s})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{s},3~{s},4~{r})-5-[5-[3-[4-[[4-[[(2~{s})-3-(3,4-dihydro-1~{h}-isoquinolin-2-yl)-2-oxidanyl-propyl]carbamoyl]pyridin-2-yl]amino]phenyl]propanoyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-4~{a}~{h}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
Brc1ccnc2[nH]cnc12	A1H8P	7-bromanyl-3~{h}-imidazo[4,5-b]pyridine
CCn1nnc(NC(=O)c2sccc2)n1	A1H8Q	~{n}-(2-ethyl-1,2,3,4-tetrazol-5-yl)thiophene-2-carboxamide
NC[C@H]1O[B-](O)c2ccccc12	A1H8R	[(3~{s})-1-oxidanyl-3~{h}-2,1-benzoxaborol-3-yl]methanamine
OB1O[C@H](CN[S](=O)(=O)N2CCCC2)c3ccccc13	A1H8S	~{n}-[[(3~{s})-1-oxidanyl-3~{h}-2,1$l^{4}-benzoxaborol-3-yl]methyl]pyrrolidine-1-sulfonamide
Oc1ccccc1[C@H](NC(=O)c2sc3ccccc3c2)[P](O)(O)=O	A1H8T	[(r)-(1-benzothiophen-2-ylcarbonylamino)-(2-hydroxyphenyl)methyl]phosphonic acid
Oc1ccccc1[C@@H](NC(=O)Cc2cscc2)[P](O)(O)=O	A1H8U	[(~{r})-(2-hydroxyphenyl)-(2-thiophen-3-ylethanoylamino)methyl]phosphonic acid
Oc1ccccc1[C@H](NC(=O)c2scc3CCCCc23)[P](O)(O)=O	A1H8V	[(~{r})-(2-hydroxyphenyl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylcarbonylamino)methyl]phosphonic acid
Oc1ccccc1[C@H](NC(=O)c2csc3ccccc23)[P](O)(O)=O	A1H8W	[(r)-(1-benzothiophen-3-ylcarbonylamino)-(2-hydroxyphenyl)methyl]phosphonic acid
CC(C)(CO)N[S](=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c3ccc(F)cc3)cc1	A1H8X	4-fluoranyl-~{n}-[(2~{s})-1-[[4-[(2-methyl-1-oxidanyl-propan-2-yl)sulfamoyl]phenyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]benzamide
COc1cc2[C@H]3CC4(C)C[C@H](CC(C3)(C4)NC(=O)NC5CCN(CC5)C(=O)C6CCOCC6)c2cc1OC	A1H8Y	1-(2,3-dimethoxy-9-methyl-5,6,8,9,10,11-hexahydro-7h-5,9:7,11-dimethanobenzo[9]annulen-7-yl)-3-(1-(tetrahydro-2h-pyran-4-carbonyl)piperidin-4-yl)urea
CCN(CC)CCOc1cc2ncnc(Nc3cc(OC)c(Cl)cc3Cl)c2cc1OC	A1H90	n-[2,4-bis(chloranyl)-5-methoxy-phenyl]-7-[2-(diethylamino)ethoxy]-6-methoxy-quinazolin-4-amine
N[S](=O)(=O)c1c(F)c(NCCCCO)c(c(NC2CCCCCCC2)c1F)[S](=O)(=O)CCCO	A1H91	3-(cyclooctylamino)-2,6-bis(fluoranyl)-5-(4-oxidanylbutylamino)-4-[(~{e})-3-oxidanylprop-1-enyl]sulfonyl-benzenesulfonamide
CCOc1c(F)c(c(F)c(NC2CCCCCCC2)c1[S](=O)(=O)CCCO)[S](N)(=O)=O	A1H92	3-(cyclooctylamino)-5-ethoxy-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)benzenesulfonamide
COc1cc(F)c(cc1F)n2cc(nn2)[C@H](O)c3n4cncc4cnc3C5CC5	A1H93	(r)-[1-[2,5-bis(fluoranyl)-4-methoxy-phenyl]-1,2,3-triazol-4-yl]-(6-cyclopropylimidazo[1,5-a]pyrazin-5-yl)methanol
C[C@@H]1CN(CCN1)c2cccc(C)n2	A1H95	(3~{r})-3-methyl-1-(6-methylpyridin-2-yl)piperazine
CC(C)NC(=S)NCCCC[C@H](N)C(O)=O	A1H96	(2~{s})-2-azanyl-6-(propan-2-ylcarbamothioylamino)hexanoic acid
C1C[C@@]2(CCN(C2)c3cnccn3)CO1	A1H97	(5~{r})-7-pyrazin-2-yl-2-oxa-7-azaspiro[4.4]nonane
CCc1onc(CN2CCN(CC2)C(=O)c3[nH]c(C)c(C(C)=O)c3CC)n1	A1H98	1-[4-ethyl-5-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]carbonyl-2-methyl-1~{h}-pyrrol-3-yl]ethanone
CC(=O)c1c(C)[nH]c(C(=O)N[C@H]2CCCC[C@H]2n3cc(CO)nn3)c1C	A1H99	4-ethanoyl-~{n}-[(1~{s},2~{r})-2-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]cyclohexyl]-3,5-dimethyl-1~{h}-pyrrole-2-carboxamide
N[S](=O)(=O)c1c(F)c(NC2CCCCCCC2)c(c(N3CCCCC3)c1F)[S](=O)(=O)CCCO	A1H9A	3-(cyclooctylamino)-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)-5-(piperidin-1-yl)benzenesulfonamide
COc1ccc(cc1)[S](=O)(=O)N2CCc3ccc(cc3C2)[C@@H](NC(=O)c4cccc5C(=O)c6ccccc6c45)C(O)=O	A1H9B	(r)-2-(2-((4-methoxyphenyl)sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(9-oxo-9h-fluorene-4-carboxamido)acetate
COc1ccc(cc1)[S](=O)(=O)NCc2cccc(c2)[C@@H](NC(=O)c3cccc4C(=O)c5ccccc5c34)C(O)=O	A1H9C	(r)-2-(3-(((4-methoxyphenyl)sulfonamido)methyl)phenyl)-2-(9-oxo-9h-fluorene-4-carboxamido)acetate
CC(C)(C)OC(=O)NC1=NC=CN([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C1=O	A1H9D	~{tert}-butyl ~{n}-[4-[(2~{s})-1-[[(2~{s},3~{r})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-3-oxidanylidene-pyrazin-2-yl]carbamate
CC(C)(C)OC(=O)NC1=CC(=CN([C@@H](CC2CC2)C(=O)N[C@H](C[C@@H]3CCNC3=O)[C@H](O)C(N)=O)C1=O)F	A1H9E	~{tert}-butyl ~{n}-[1-[(2~{s})-1-[[(2~{r},3~{s})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-5-fluoranyl-2-oxidanylidene-pyridin-3-yl]carbamate
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)SC[C@@H]5CC[C@H](CC5)CN6CCOCC6)cc2	A1H9F	(2s,4r)-1-[(2r)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-3-[[trans-4-(morpholin-4-ylmethyl)cyclohexyl]methylsulfanyl]butanoyl]-n-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CC1N=C[SH]=C1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CN4CCN(CC4)CCn5c(CCc6ccc(OCCCN(C)C)cc6)nc7cc(ccc57)c8c(C)onc8C)C(C)(C)C)cc2	A1H9H	(2s,4r)-1-[(2s)-2-[9-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]nonanoylamino]-3,3-dimethyl-butanoyl]-n-[[4-(4-methyl-4h-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
C[N+](C)(CF)CCO	A1H9I	fluoromethylcholine
C[N+](C)(CCO)C1CC1	A1H9K	cyclopropylcholine
C[N+](C)(CF)CCF	A1H9L	difluorocholine
CCC(=O)Nc1ccc(cc1)c2ccc3[nH]ncc3c2	A1H9M	n-[4-(1h-indazol-5-yl)phenyl]propanamide
C[C@H]1CO[C@H](CN1C[C@H]2C[C@@H]2CCNC(=O)c3[nH]c4ccccc4c3)c5ccc(N)nc5	A1H9N	n-[2-[(1r,2s)-2-[[(2s,5s)-2-(6-azanylpyridin-3-yl)-5-methyl-morpholin-4-yl]methyl]cyclopropyl]ethyl]-1h-indole-2-carboxamide
CN1C(=O)N2C(C)(C)C(=O)N3c4ccc(cc4N5C(=O)C(C)(C)N(C1=O)[Fe@]235)C(=O)NCCc6ccc(cc6)[S](N)(=O)=O	A1H9O	4,4,7,10,10-pentamethyl-3,6,8,11-tetrakis(oxidanylidene)-n-[2-(4-sulfamoylphenyl)ethyl]-2,5,7,9,12-pentazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carboxamide containing iron
C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3[C@H](O)[C@@H](O)C[C@H](O)C/3=C	A1H9P	1,4a,25-trihydroxyvitamin d3
COc1ccc(CNc2ccc(CN3CCN(C)CC3)cc2)cc1	A1H9Q	~{n}-[(4-methoxyphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
Cn1cc(C(=O)NCC2CCC2)c(C)n1	A1H9R	~{n}-(cyclobutylmethyl)-1,3-dimethyl-pyrazole-4-carboxamide
O=C1NC=C(NCCc2ccccc2)C(=O)N1	A1H9S	5-(2-phenylethylamino)-1h-pyrimidine-2,4-dione
Fc1ccccc1C(=O)Nc2scnn2	A1H9T	2-fluoranyl-~{n}-(1,3,4-thiadiazol-2-yl)benzamide
CCC(=O)Nc1cccc(N)c1C	A1H9U	~{n}-(3-azanyl-2-methyl-phenyl)propanamide
CN(C)[S](=O)(=O)c1c[nH]nc1	A1H9V	~{n},~{n}-dimethyl-1~{h}-pyrazole-4-sulfonamide
CNC1(CO)CCOCC1	A1H9W	[4-(methylamino)oxan-4-yl]methanol
O=C1NC=C(NCc2ccccc2)C(=O)N1	A1H9X	5-[(phenylmethyl)amino]-1h-pyrimidine-2,4-dione
CNC(=O)[C@H](O)[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(NC(=O)C(C)C)C3=O	A1H9Y	(2r,3r)-3-[[(2s)-3-cyclopropyl-2-[3-(2-methylpropanoylamino)-2-oxidanylidene-pyridin-1-yl]propanoyl]amino]-n-methyl-2-oxidanyl-4-[(3s)-2-oxidanylidenepyrrolidin-3-yl]butanamide
CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=C(F)C=C(NC(=O)OC(C)(C)C)C3=O	A1H9Z	tert-butyl n-[1-[(2s)-3-cyclopropyl-1-[[(2s,3r)-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3s)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-5-fluoranyl-2-oxidanylidene-pyridin-3-yl]carbamate
COc1ccc(C2=NO[C@@]3(CCC(=O)NC3=O)C2)c(OC)c1OC	A1HZ2	(5~{s})-3-(2,3,4-trimethoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
O=C1CC[C@]2(CC(=NO2)c3ccccc3[N](=O)=O)C(=O)N1	A1HZ3	(5~{s})-3-(2-nitrophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
COc1ccccc1[C@@H]2CNC(=O)CC23CCN(CC3)C(=O)[C@](OC)(c4ccccc4)C(F)(F)F	A1HZ4	(5~{r})-5-(2-methoxyphenyl)-9-[(2~{r})-3,3,3-tris(fluoranyl)-2-methoxy-2-phenyl-propanoyl]-3,9-diazaspiro[5.5]undecan-2-one
OC(=O)c1ccc(Cl)cc1NC(=O)COc2cccc(I)c2	A1HZ5	4-chloranyl-2-[2-(3-iodanylphenoxy)ethanoylamino]benzoic acid
COc1ccccc1C2=NO[C@@]3(CCC(=O)NC3=O)C2	A1HZ6	(5~{s})-3-(2-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
Clc1ccccc1C2=NO[C@@]3(CCC(=O)NC3=O)C2	A1HZ7	(5~{s})-3-(2-chlorophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
NC[C@@H](CCC[B](O)(O)O)[C@H](N)C(O)=O	A1HZ9	[(4~{r},5~{s})-4-(aminomethyl)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]-tris(oxidanyl)boron
OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C2CC=CC2	A1I	n-(cyclopent-3-ene-1-carbonyl)-l-histidine
Cc1cccc(F)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4	A1I00	2-chloranyl-~{n}-[4-[3-[(2-fluoranyl-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide
Cc1cccc(Cl)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4	A1I01	2-chloranyl-~{n}-[4-[3-[(2-chloranyl-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide
Cc1cc(O)cc(C)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4	A1I02	2-chloranyl-~{n}-[4-[3-[(2,6-dimethyl-4-oxidanyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide
C[C@H](n1cccc1)C(=O)NC[C@](C)(O)CNC(=O)c2cc[nH]n2	A1I03	~{n}-[(2~{s})-2-methyl-2-oxidanyl-3-[[(2~{s})-2-pyrrol-1-ylpropanoyl]amino]propyl]-1~{h}-pyrazole-3-carboxamide
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC	A1I05	[(2~{r})-3-[(2~{s},3~{r},4~{r},5~{r},6~{r})-6-(hexadecanoyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-octadecanoyloxy-propyl] octadecanoate
CCC(=O)N[C@H]1CCCN(C1)C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N	A1I08	[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (3~{s})-3-(propanoylamino)piperidine-1-carboxylate
CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SCCOC(=O)c3ccccc3O)[C@H](O)[C@@H](O)[C@H]2O	A1I09	clincelin
COc1cc2C(=O)N3CCC[C@H]3[C@H](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6ccc(OCCN7CCOCC7)cc6	A1I0A	4-[4-[4-[[(6s,6as)-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-n-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide
COc1cc2C(=O)N3CCC[C@H]3[C@@H](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6ccc(OCCN7CCOCC7)cc6	A1I0B	4-[4-[4-[[(6r,6as)-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-n-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide
CCOC(=O)N1CCCCC1	A1I0D	ethyl piperidine-1-carboxylate
O[C@H](CN1CCCCC1)c2cc(OC(=O)N3CCCCC3)cc(OC(=O)N4CCCCC4)c2	A1I0F	[3-[(1~{s})-1-oxidanyl-2-piperidin-1-yl-ethyl]-5-piperidin-1-ylcarbonyloxy-phenyl] piperidine-1-carboxylate
C[S](=O)(=O)c1ccc([C@H]2C[C@H](F)[C@H](F)c3cc(F)cc(C#N)c23)c4C[C@@H](F)[C@@H](O)c14	A1I0H	(5~{r},6~{s},8~{r})-3,5,6-tris(fluoranyl)-8-[(1~{s},2~{r})-2-fluoranyl-7-methylsulfonyl-1-oxidanyl-2,3-dihydro-1~{h}-inden-4-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CC(C)c1ccc2NC(=N[S](=O)(=O)c2c1)Nc3ccc(cc3)C(O)=O	A1I0K	4-[[1,1-bis(oxidanylidene)-7-propan-2-yl-4~{h}-1$l^{6},2,4-benzothiadiazin-3-yl]amino]benzoic acid
CO[C@@H]1O[C@H](CF)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	A1I0L	methyl 2-acetamido-2-deoxy-6-fluoro-6-deoxy-beta-d-glucopyranoside
CCC(\C)=C/CC\C(C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(/C)=C\CC\C(C)=C\CC[C@H](C)CCO[P](O)(O)=O	A1I0M	dolichol-phosphate (n=4)
CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CC\C(C)=C\CC[C@H](C)CCO[P](O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	A1I0N	dolichol-phosphate-mannose (n=2)
OC(=O)CCCNC(=O)c1cc[nH]n1	A1I0O	4-(1~{h}-pyrazol-3-ylcarbonylamino)butanoic acid
Cc1ccc2nc(c3ccc(NC(=O)CCl)cc3)c(Nc4c(C)cccc4Cl)n2c1	A1I0P	2-chloranyl-~{n}-[4-[3-[(2-chloranyl-6-methyl-phenyl)amino]-6-methyl-imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide
Cc1cccc(Cl)c1Nc2n3ccccc3nc2c4ccc(CNC(=O)CCl)cc4	A1I0Q	2-chloranyl-~{n}-[[4-[3-[(2-chloranyl-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]ethanamide
Cc1cccc(Cl)c1Nc2n3ccccc3nc2[C@@H]4CC[C@H](CC4)NC(=O)CCl	A1I0R	2-chloranyl-~{n}-[4-[3-[(2-chloranyl-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]cyclohexyl]ethanamide
Cc1cccc(C)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4F	A1I0S	2-chloranyl-~{n}-[4-[3-[(2,6-dimethylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]-3-fluoranyl-phenyl]ethanamide
Cc1ccc2nc(c(Nc3c(C)cccc3C)n2c1)c4ccc(NC(=O)CCl)cc4F	A1I0T	2-chloranyl-~{n}-[4-[3-[(2,6-dimethylphenyl)amino]-6-methyl-imidazo[1,2-a]pyridin-2-yl]-3-fluoranyl-phenyl]ethanamide
Cc1cccc(C)c1Nc2n3cc(Cl)ccc3nc2c4ccc(NC(=O)CCl)cc4F	A1I0U	2-chloranyl-~{n}-[4-[6-chloranyl-3-[(2,6-dimethylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]-3-fluoranyl-phenyl]ethanamide
ClCC(=O)Nc1ccc(cc1)c2nc3ccccn3c2NCc4ccccc4	A1I0V	2-chloranyl-~{n}-[4-[3-[(phenylmethyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide
Fc1ccccc1CNc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4	A1I0W	2-chloranyl-~{n}-[4-[3-[(2-fluorophenyl)methylamino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide
Cc1cccc(C)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4	A1I0X	2-chloranyl-~{n}-[4-[3-[(2,6-dimethylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide
COc1cccc(C)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4	A1I0Y	2-chloranyl-~{n}-[4-[3-[(2-methoxy-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide
ClCC(=O)Nc1ccc(cc1)c2nc3ccccn3c2Nc4ccccc4	A1I0Z	2-chloranyl-~{n}-[4-(3-phenylazanylimidazo[1,2-a]pyridin-2-yl)phenyl]ethanamide
Nc1n[nH]cc1c2ccc(F)cc2	A1I10	4-(4-fluorophenyl)-1~{h}-pyrazol-3-amine
Cc1nc2ccccc2n1CCO	A1I11	2-(2-methylbenzimidazol-1-yl)ethanol
NCc1ccc(cc1)C(=O)N2CCCC2	A1I12	[4-(aminomethyl)phenyl]-pyrrolidin-1-yl-methanone
COc1ccnc(c1)C(N)=O	A1I13	4-methoxypyridine-2-carboxamide
Clc1ccc2NC(=O)Oc2c1	A1I14	6-chloranyl-3~{h}-1,3-benzoxazol-2-one
NC(=N)NCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CO)C(O)=O	A1I15	(2~{s})-2-[[(2~{s})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-5-carbamimidamido-pentanoyl]amino]-3-oxidanyl-propanoic acid
Cc1ncnc(C)c1c2ccc(C[n+]3cc(NC(=O)Nc4cccc(c4)C(F)(F)F)on3)nc2	A1I16	1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)pyridin-2-yl]methyl]-1-oxa-2,3$l^{4}-diazacyclopenta-2,4-dien-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
NC(=O)[C@H]1CCc2ccccc2N1	A1I17	(2~{r})-1,2,3,4-tetrahydroquinoline-2-carboxamide
COC(=O)[C@H]1CN(C)C(=O)C1	A1I19	methyl (3~{r})-1-methyl-5-oxidanylidene-pyrrolidine-3-carboxylate
CC(C)c1cc2C(=O)C[C@H]3C(C)(C)CCC[C@]3(C(O)=O)c2c(O)c1O	A1I1A	(4~{a}~{r},10~{a}~{s})-1,1-dimethyl-5,6-bis(oxidanyl)-9-oxidanylidene-7-propan-2-yl-3,4,10,10~{a}-tetrahydro-2~{h}-phenanthrene-4~{a}-carboxylic acid
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(O)=O)[C@@H]2CCN=C(N)N2)C(=O)N[C@@H](Cc3ccccc3)C=O	A1I1B	(2~{s})-2-[[(1~{s})-1-[(6~{s})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{s})-4-methyl-1-oxidanylidene-1-[[(2~{s})-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-phenyl-propanoic acid
O=C(N1CC2(CC(C2)n3cnc(n3)C4CC4)C1)c5ccc6nc(oc6c5)c7cnccc7C8CCCC8	A1I1C	[2-(4-cyclopentylpyridin-3-yl)-1,3-benzoxazol-6-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
ClCC(=O)N1CCN(CCN(CC1)C(=O)CCl)C(=O)CCl	A1I1D	1-[4,7-bis(2-chloranylethanoyl)-1,4,7-triazonan-1-yl]-2-chloranyl-ethanone
ClCC(=O)N1CC23CN(CC2(C1)CN(C3)C(=O)CCl)C(=O)CCl	A1I1E	1-[7,10-bis(2-chloranylethanoyl)-3,7,10-triazatricyclo[3.3.3.0^{1,5}]undecan-3-yl]-2-chloranyl-ethanone
COC(=O)c1occ(c1)c2ccc(NC(=O)CCCOc3cc4N[C@@H](O)[C@@H]5CCCN5C(=O)c4cc3OC)cc2	A1I1F	methyl 4-[4-[4-[[(6s,6as)-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]furan-2-carboxylate
CCCCCOC(=O)c1cccc(c1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O	A1I1G	pentyl 3-[3-nitro-4,5-bis(oxidanyl)phenyl]carbonylbenzoate
CNC(NCCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)=NCCC[C@H](NC(=O)OCc4ccccc4)C(=O)OCc5ccccc5	A1I1H	(phenylmethyl) (2s)-5-[(z)-[[3-[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propylamino]-(methylamino)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6ccc7sccc7c6	A1I1I	4-[4-[4-[[(6~{a}~{s})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-~{n}-(1-benzothiophen-5-yl)-1-methyl-pyrrole-2-carboxamide
COc1cc2C(=O)N3CCC[C@H]3[C@H](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6ccc7sccc7c6	A1I1J	4-[4-[4-[[(6~{s},6~{a}~{s})-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6~{a},7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-~{n}-(1-benzothiophen-5-yl)-1-methyl-pyrrole-2-carboxamide
C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C	A1I1L	hippuristanol
CNc1ccccc1C(=O)N2CCC(CC2)Nc3nc(nn3C)c4[nH]c5cc(ccc5c4)C#N	A1I1M	2-[1-methyl-5-[[1-[2-(methylamino)phenyl]carbonylpiperidin-4-yl]amino]-1,2,4-triazol-3-yl]-1~{h}-indole-6-carbonitrile
COc1ccc2ccc(cc2c1)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[P](O)(O)=O)n4cnc5c(N)ncnc45	A1I1O	naproxenoyl-coa
C[C@@]1(CCCc2sc(N)c(C#N)c12)c3onc(n3)c4cccc(c4)N5CCNCC5	A1I1P	(4~{s})-2-azanyl-4-methyl-4-[3-(3-piperazin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{h}-1-benzothiophene-3-carbonitrile
C[C@H]1CNCCN1c2nccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45	A1I1R	(4~{s})-2-azanyl-4-methyl-4-[3-[2-[(2~{s})-2-methylpiperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{h}-1-benzothiophene-3-carbonitrile
CC(=O)Nc1ccc(cc1)[C@@H](O)c2ccccc2F	A1I1T	n-(4-((2-fluorophenyl)(hydroxy)methyl)phenyl)acetamide
CNc1ccccc1C(=O)N2CCC(CC2)Nc3nc(nn3CCCCCCCC(O)=O)c4[nH]c5cc(ccc5c4)C#N	A1I1U	8-[3-(6-cyano-1~{h}-indol-2-yl)-5-[[1-[2-(methylamino)phenyl]carbonylpiperidin-4-yl]amino]-1,2,4-triazol-1-yl]octanoic acid
NC1=C(C(=O)c2cc(Cl)ccc2N1)c3ccccc3	A1I1V	2-amino-6-chloro-3-phenyl-1h-quinolin-4-one
Oc1ccc(cc1C([O-])=O)C#Cc2ccccc2	A1I1W	2-hydroxy-5-(phenylethynyl)benzoic acid
CCc1ccccc1C(=O)Nc2n[nH]c3c(C)c(F)c(cc23)C4C(=C(C)N(C)C(=C4C#N)C)C#N	A1I1Y	~{n}-[5-(3,5-dicyano-1,2,6-trimethyl-4~{h}-pyridin-4-yl)-6-fluoranyl-7-methyl-1~{h}-indazol-3-yl]-2-ethyl-benzamide
CN1CCC[C@H]1COc2nccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45	A1I1Z	(4~{s})-2-azanyl-4-methyl-4-[3-[2-[[(2~{s})-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{h}-1-benzothiophene-3-carbonitrile
Nc1ccnn1Cc2ccncc2	A1I20	2-(pyridin-4-ylmethyl)pyrazol-3-amine
OC(=O)c1ccc2cnccc2c1	A1I21	isoquinoline-6-carboxylic acid
FC(F)(F)C1=NC(=O)C=CC1	A1I22	2-(trifluoromethyl)-3~{h}-pyridin-6-one
OCc1c[nH]c(n1)c2ccccc2	A1I23	(2-phenyl-1~{h}-imidazol-4-yl)methanol
CN1CC(=CCC1=O)N	A1I24	3-azanyl-1-methyl-2,5-dihydropyridin-6-one
Nc1scc(n1)c2ccccc2	A1I25	4-phenyl-1,3-thiazol-2-amine
COC(=O)c1ccnnc1	A1I27	methyl pyridazine-4-carboxylate
O=C(N1CCNCC1)c2ccncc2	A1I28	piperazin-1-yl(pyridin-4-yl)methanone
NCc1sc2CCCc2c1	A1I29	5,6-dihydro-4~{h}-cyclopenta[b]thiophen-2-ylmethanamine
O=C1NC=C(C=C1)[S](=O)(=O)N2CCCC2	A1I2A	5-pyrrolidin-1-ylsulfonyl-1~{h}-pyridin-2-one
NC(=O)c1ccc2c[nH]nc2c1	A1I2D	2~{h}-indazole-6-carboxamide
Cc1nc2ncccc2cc1C(O)=O	A1I2E	2-methyl-1,8-naphthyridine-3-carboxylic acid
Nc1onc(c1)C2CC2	A1I2F	3-cyclopropyl-1,2-oxazol-5-amine
CN(C)[S](=O)(=O)c1ccccc1F	A1I2G	2-fluoranyl-~{n},~{n}-dimethyl-benzenesulfonamide
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N=C1N	A1I2I	[[(2~{r},3~{s},5~{r})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
C[S](=O)(=O)N1CCOCC1	A1I2L	4-methylsulfonylmorpholine
N[S](=O)(=O)c1cccnc1	A1I2M	pyridine-3-sulfonamide
N#Cc1cccnc1N2CCOCC2	A1I2N	2-morpholin-4-ylpyridine-3-carbonitrile
O=C1NN=CN1c2ccccc2	A1I2O	4-phenyl-1~{h}-1,2,4-triazol-5-one
CN[S](=O)(=O)c1c(C)onc1C	A1I2P	~{n},3,5-trimethyl-1,2-oxazole-4-sulfonamide
FC(F)(F)C1=CC(=O)N=CC1	A1I2R	4-(trifluoromethyl)-3~{h}-pyridin-6-one
NCc1cn2ccccc2n1	A1I2S	imidazo[1,2-a]pyridin-2-ylmethanamine
COC(=O)c1c(C)[nH]nc1C	A1I2T	methyl 3,5-dimethyl-1~{h}-pyrazole-4-carboxylate
CNC(=O)[C@@H]1CCCCN1	A1I2U	(2~{s})-~{n}-methylpiperidine-2-carboxamide
CC[C@@H]1C[C@H](ON1)C(O)=O	A1I2W	(3~{r},5~{s})-3-ethyl-1,2-oxazolidine-5-carboxylic acid
Cc1ccncc1C	A1I2X	3,4-dimethylpyridine
Cc1[nH]cc(n1)C(F)(F)F	A1I2Z	2-methyl-4-(trifluoromethyl)-1~{h}-imidazole
CC[C@H](O)CCC(=O)C1=C(O)[C@H](CC(=O)OC)OC1=O	A1I30	methyl 2-[(2~{s})-3-oxidanyl-4-[(4~{s})-4-oxidanylhexanoyl]-5-oxidanylidene-2~{h}-furan-2-yl]ethanoate
CC[C@@H](O)CCC(=O)C1=C(O)[C@@H](CC(O)=O)OC1=O	A1I31	2-[(2~{s})-3-oxidanyl-4-[(4~{s})-4-oxidanylhexanoyl]-5-oxidanylidene-2~{h}-furan-2-yl]ethanoic acid
ClCC(=O)NC1=CC(=O)Nc2ccccc12	A1I32	2-chloranyl-~{n}-(2-oxidanylidene-1~{h}-quinolin-4-yl)ethanamide
ClCC(=O)Nc1ccc2C=CNC(=O)c2c1	A1I33	2-chloranyl-~{n}-(1-oxidanylidene-2~{h}-isoquinolin-7-yl)ethanamide
O=C(Nc1cccc(c1)C(=O)N2CCC(CC2)c3[nH]c(nn3)c4ccccc4)c5ccccc5	A1I34	~{n}-[3-[4-(5-phenyl-4~{h}-1,2,4-triazol-3-yl)piperidin-1-yl]carbonylphenyl]benzamide
N[C@H]1CCN(C1=O)c2ccccc2	A1I3A	(3~{s})-3-azanyl-1-phenyl-pyrrolidin-2-one
C[C@H]1CNC(C)(C)C1	A1I3B	(4~{r})-2,2,4-trimethylpyrrolidine
CN(C(C)=O)c1ccccn1	A1I3C	~{n}-methyl-~{n}-pyridin-2-yl-ethanamide
OC(=O)c1ccc2NC(=O)Cc2c1	A1I3D	2-oxidanylidene-1,3-dihydroindole-5-carboxylic acid
O=C1OCCc2ccccc12	A1I3E	3,4-dihydroisochromen-1-one
NCc1ncc(Cl)cn1	A1I3F	(5-chloranylpyrimidin-2-yl)methanamine
Clc1cccc2CCNCc12	A1I3G	8-chloranyl-1,2,3,4-tetrahydroisoquinoline
CC1(C)CC(=O)OC(=O)C1	A1I3H	4,4-dimethyloxane-2,6-dione
C1CC[C@@H](OC1)n2cccn2	A1I3I	1-[(2~{r})-oxan-2-yl]pyrazole
OCc1cn(Cc2ccccc2)nn1	A1I3J	[1-(phenylmethyl)-1,2,3-triazol-4-yl]methanol
COc1ncccc1C(O)=O	A1I3K	2-methoxypyridine-3-carboxylic acid
O=C1NC(=CS1)c2cccnc2	A1I3L	4-pyridin-3-yl-3~{h}-1,3-thiazol-2-one
CN1CCCC[S]1(=O)=O	A1I3M	2-methyl-1,2-thiazinane 1,1-dioxide
Oc1ccc(cc1)c2[nH]ccn2	A1I3N	4-(1~{h}-imidazol-2-yl)phenol
N=Cc1cccc(CN2CCCCC2)c1	A1I3O	[3-(piperidin-1-ylmethyl)phenyl]methanimine
Cc1sccn1	A1I3P	2-methyl-1,3-thiazole
C[C@@H]1CC[C@@]2(CC1)CC(=O)N2	A1I3R	7-methyl-1-azaspiro[3.5]nonan-2-one
OC(=O)c1csc2CCCCc12	A1I3S	4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
O=C1OC(=O)c2cnccc12	A1I3T	furo[3,4-c]pyridine-1,3-dione
CC(=O)N1CCC(CC1)C(N)=O	A1I3U	1-ethanoylpiperidine-4-carboxamide
C[C@H]1C[C@@H]2CNC[C@@H]2N1C(=O)C(C)(C)C	A1I3V	1-[(2~{s},3~{a}~{r},6~{a}~{r})-2-methyl-3,3~{a},4,5,6,6~{a}-hexahydro-2~{h}-pyrrolo[3,4-b]pyrrol-1-yl]-2,2-dimethyl-propan-1-one
COc1cc2C(=O)N3CCC[C@H]3[C@H](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6ccc(cc6)N7CCN(C)CC7	A1I3W	4-[4-[4-[[(6s,6as)-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-n-[4-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxamide
COc1cc2C(=O)N3CCC[C@H]3[C@@H](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6ccc(cc6)N7CCN(C)CC7	A1I3X	4-[4-[4-[[(6r,6as)-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-n-[4-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxamide
CC1(C)OCCc2cc(ccc12)C(=O)N3CCC(CC3)c4[nH]nc(n4)c5ccccc5	A1I3Y	(1,1-dimethyl-3,4-dihydroisochromen-6-yl)-[4-(3-phenyl-1~{h}-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CSCc1cn(nn1)c2cccc(c2)C(=O)N3CCC(CC3)c4[nH]c(nn4)c5ccccc5	A1I3Z	[3-[4-(methylsulfanylmethyl)-1,2,3-triazol-1-yl]phenyl]-[4-(5-phenyl-4~{h}-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CSc1cc(F)ccc1c2ccc(C(=O)NCC3CCCCC3)c(c2)[S](C)(=O)=O	A1I41	~{n}-(cyclohexylmethyl)-4-(4-fluoranyl-2-methylsulfanyl-phenyl)-2-methylsulfonyl-benzamide
O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O	A1I43	dodecaphosphate
C[C@H]1O[C@@](O)([C@@H](N)Cc2ccccc2)[C@](C)(O)CN[C@@H]1C=O	A1I44	(2~{r},3~{s},6~{r},7~{s})-7-[(1~{s})-1-azanyl-2-phenyl-ethyl]-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepane-3-carbaldehyde
Oc1cccc2[nH]c3NC(=NC(=O)c3c12)Cc4ccccc4	A1I45	5-oxidanyl-2-(phenylmethyl)-1,9-dihydropyrimido[4,5-b]indol-4-one
COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCC(=O)Nc4ccc(cc4)N5CCN(C)CC5	A1I46	4-[[(6~{a}~{s})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-~{n}-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
COc1cc2C(=O)N3CCC[C@H]3[C@H](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)N5CCN(C)CC5	A1I47	4-[[(6~{s},6~{a}~{s})-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6~{a},7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-~{n}-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CC(C)C[C@H](N)[C@H](O)O[C@H](C)[C@H](N)C(O)=O	A1I48	(2~{s},3~{r})-2-azanyl-3-[(1~{r},2~{s})-2-azanyl-4-methyl-1-oxidanyl-pentoxy]butanal
CC(C)C[C@H](N)C(O)(O)O[C@H](C)[C@H](N)C=O	A1I49	(2~{s},3~{r})-2-azanyl-3-[(2~{s})-2-azanyl-4-methyl-1,1-bis(oxidanyl)pentoxy]butanal
O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O	A1I4D	bis[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl] hydrogen phosphate
COc1cncc(c1)c2cn(nn2)C3(COC3)c4ccc(cn4)N5CCC[C@H](C5)NCC6CCC6	A1I4E	(3~{r})-~{n}-(cyclobutylmethyl)-1-[6-[3-[4-(5-methoxypyridin-3-yl)-1,2,3-triazol-1-yl]oxetan-3-yl]pyridin-3-yl]piperidin-3-amine
OC(=O)[C@@H]1CN(CCN1)C(=O)c2cccc(Cl)c2	A1I4F	(2s)-4-(3-chlorophenyl)carbonylpiperazine-2-carboxylic acid
CN1C(=O)N(C)c2n(cnc2C1=O)[C@@H]3CN(C[C@H]3O)C(=O)CCN	A1I4H	9-[(3~{r},4~{r})-1-(3-azanylpropanoyl)-4-oxidanyl-pyrrolidin-3-yl]-1,3-dimethyl-purine-2,6-dione
C1C[C@H](CN(C1)c2ccc(nc2)C3(COC3)c4sc(nn4)c5cncc(c5)C6CC6)NCC7CC7	A1I4I	(3~{r})-~{n}-(cyclopropylmethyl)-1-[6-[3-[5-(5-cyclopropylpyridin-3-yl)-1,3,4-thiadiazol-2-yl]oxetan-3-yl]pyridin-3-yl]piperidin-3-amine
C1CCN(C1)c2cncc(n2)c3cn(nn3)C4(COC4)c5ccc(cn5)N6CCC[C@H](C6)NCC7CC7	A1I4J	(3~{r})-~{n}-(cyclopropylmethyl)-1-[6-[3-[4-(6-pyrrolidin-1-ylpyrazin-2-yl)-1,2,3-triazol-1-yl]oxetan-3-yl]pyridin-3-yl]piperidin-3-amine
C1C[C@H](CN(C1)c2ccc(nc2)C3(COC3)n4cc(nn4)c5cncc(c5)C6CC6)NCC7CC7	A1I4K	(3~{r})-~{n}-(cyclopropylmethyl)-1-[6-[3-[4-(5-cyclopropylpyridin-3-yl)-1,2,3-triazol-1-yl]oxetan-3-yl]pyridin-3-yl]piperidin-3-amine
Fc1ccc(CC2CC3(C2)CN(C3)C(=O)N4CC[C@@H]5OCC(=O)N[C@@H]5C4)c(F)c1	A1I4L	(4~{a}~{r},8~{a}~{s})-6-[[6-[[2,4-bis(fluoranyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]carbonyl]-4,4~{a},5,7,8,8~{a}-hexahydropyrido[4,3-b][1,4]oxazin-3-one
O=C1CCN(C(=O)N1)c2ccccc2	A1I4N	1-phenyl-1,3-diazinane-2,4-dione
ClCC[S](=O)(=O)N1CN(CN(C1)[S](=O)(=O)CCCl)[S](=O)(=O)CCCl	A1I4O	1,3,5-tris(2-chloroethylsulfonyl)-1,3,5-triazinane
O=C1CC[C@H](Nc2ccccc2)C(=O)N1	A1I4P	(3s)-3-phenylazanylpiperidine-2,6-dione
O=C1CC[C@H](N2CCCc3ccccc23)C(=O)N1	A1I4Q	(3s)-3-(3,4-dihydro-2h-quinolin-1-yl)piperidine-2,6-dione
O=C1CC[C@@H](Sc2ccccc2)C(=O)N1	A1I4R	(3r)-3-phenylsulfanylpiperidine-2,6-dione
CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]3(O)CSC[C@H](N)C(O)=O)[C@]24CO[C@@]1(O)[C@H]4O	A1I4T	deoxynivalenol-13-cysteine
CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]3(O)CSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@]24CO[C@@]1(O)[C@H]4O	A1I4U	deoxynivalenol-13-glutathione
CC(=O)Nc1ccc(C)c(Cl)c1	A1I4V	~{n}-(3-chloranyl-4-methyl-phenyl)ethanamide
CNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C[C@H](N)c3ccccc3OCCOCCO)C4CCCCC4	A1I4W	(2~{s},4~{s})-1-[(3~{s})-3-azanyl-3-[2-[2-(2-hydroxyethyloxy)ethoxy]phenyl]propanoyl]-4-cyclohexyl-~{n}-[(2~{s})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]pyrrolidine-2-carboxamide
CNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C[C@H](N)c3ccccc3OC)C4CCCCC4	A1I4X	(2~{s},4~{s})-1-[(3~{s})-3-azanyl-3-(2-methoxyphenyl)propanoyl]-4-cyclohexyl-~{n}-[(2~{s})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]pyrrolidine-2-carboxamide
CNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C[C@H](N)c3occc3)C4CCCCC4	A1I4Y	(2~{s},4~{s})-1-[(3~{s})-3-azanyl-3-(furan-2-yl)propanoyl]-4-cyclohexyl-~{n}-[(2~{s})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]pyrrolidine-2-carboxamide
CNC(=O)c1ccc(CNCc2ccc(n3ccnc3)c(c2)c4cn(Cc5ccc(OC)cc5)nc4C)cc1	A1I4Z	4-[[[4-imidazol-1-yl-3-[1-[(4-methoxyphenyl)methyl]-3-methyl-pyrazol-4-yl]phenyl]methylamino]methyl]-~{n}-methyl-benzamide
COc1nc(N)nc2CN([C@@H]3CCCCC[C@@H]3O)C(=O)c12	A1I50	2-azanyl-4-methoxy-6-[(1~{r},2~{s})-2-oxidanylcycloheptyl]-7~{h}-pyrrolo[3,4-d]pyrimidin-5-one
NCCCC[C@H](NC(=O)c1ccc(F)cc1)[C@H](O)c2noc(Cc3ccc(OCCc4ccc(Cl)c(Cl)c4)cc3)n2	A1I52	~{n}-[(1~{s},2~{s})-6-azanyl-1-[5-[[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1-oxidanyl-hexan-2-yl]-4-fluoranyl-benzamide
COc1cc2cc(OC)c1OCCOC[C@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4	A1I53	(2~{s},9~{s},12~{s})-2-cyclohexyl-19,22-dimethoxy-12-methyl-11,14,17-trioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(21),18(22),19-triene-3,10-dione
COc1cc2cc(OC)c1OCCCOC[C@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4	A1I54	(2~{s},9~{s},12~{s})-2-cyclohexyl-20,23-dimethoxy-12-methyl-11,14,18-trioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(22),19(23),20-triene-3,10-dione
COc1cc2cc(OC)c1OCCOC[C@@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4	A1I55	(2~{s},9~{s},12~{r})-2-cyclohexyl-19,22-dimethoxy-12-methyl-11,14,17-trioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(21),18(22),19-triene-3,10-dione
COc1cccc(NC=C2C(=O)NC(=S)NC2=O)c1	A1I56	5-[[(3-methoxyphenyl)amino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3)c4scnc4C	A1I57	(2~{s},4~{r})-1-[(2~{s})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{n}-[(1~{s})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]2CCCCN2C(=O)C3(F)CC3)c4ccc(cc4)c5scnc5C	A1I58	(2~{s},4~{r})-1-[(2~{s})-1-(1-fluoranylcyclopropyl)carbonylpiperidin-2-yl]carbonyl-~{n}-[(1~{s})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
N[C@@H](CC(O)O)C1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N=C1N	A1I59	[(2~{r},3~{s},4~{r},5~{r})-5-[4-azanyl-5-[(1~{s})-1-azanyl-3,3-bis(oxidanyl)propyl]-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2Cc3ccccc3C[C@H]2C(O)=O	A1I5A	quinaprilat
CCC(=O)N1CCN(C[C@H]1C)C(=O)Cc2ccc(cc2)C(F)(F)F	A1I5F	1-[(2~{r})-2-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethanoyl]piperazin-1-yl]propan-1-one
CC(C)C[C@H](NC(=O)c1cc(cc(c1)c2sc(C)cc2)n3nnnc3c4cscc4)C(O)=O	A1I5G	(2~{s})-4-methyl-2-[[3-(5-methylthiophen-2-yl)-5-(5-thiophen-3-yl-1,2,3,4-tetrazol-1-yl)phenyl]carbonylamino]pentanoic acid
COc1nc(N)nc2CN([C@H]3CC[C@@H](O)CC3)C(=O)c12	A1I5H	2-azanyl-4-methoxy-6-(4-oxidanylcyclohexyl)-7~{h}-pyrrolo[3,4-d]pyrimidin-5-one
Cn1cnnc1SCC(O)=O	A1I5I	2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanoic acid
C[C@H](N)C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23	A1I5K	[5-(4-amino-1,2,3-triazatricyclo[1.1.0.02,4]butan-1-yl)-3-(2-aminopropanoylamino)-4-hydroxy-2,3-dihydrofuran-2,4-diylium-2-yl]methoxy-hydroxy-keto-phosphonium
CCC(=O)N1CCN(C[C@H]1C(=O)N2CC3(CCC3)C2)C(=O)Cc4ccc(cc4)C(F)(F)F	A1I5L	1-[(2~{s})-2-(2-azaspiro[3.3]heptan-2-ylcarbonyl)-4-[2-[4-(trifluoromethyl)phenyl]ethanoyl]piperazin-1-yl]propan-1-one
NC(=O)N1CCC(CC1)Oc2ccc(cc2)C(F)(F)F	A1I5M	4-[4-(trifluoromethyl)phenoxy]piperidine-1-carboxamide
CC(C)n1c2CCCC(=O)c2c3C(=O)c4c(Br)cc(Br)cc4c13	A1I5N	1,3-bis(bromanyl)-5-propan-2-yl-7,8-dihydro-6~{h}-indeno[1,2-b]indole-9,10-dione
CN(Cc1cccc(c1)c2cc3[C@H](CCCc3c(c2)C(F)(F)F)N(C)C(=O)COC[C@@H]4CCNC[C@@H]4F)C(C)=O	A1I5O	~{n}-[(1~{s})-7-[3-[[ethanoyl(methyl)amino]methyl]phenyl]-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[[(3~{r},4~{s})-3-fluoranylpiperidin-4-yl]methoxy]-~{n}-methyl-ethanamide
COC(=O)c1c(N)[nH]c2ccccc12	A1I5P	methyl 2-azanyl-1~{h}-indole-3-carboxylate
CCC(CC)CCCN1[C@@H](c2ccc(O)cc2)C(=C(O)C1=O)C(=O)c3ccc4OCCOc4c3	A1I5S	(2~{s})-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-1-(4-ethylhexyl)-2-(4-hydroxyphenyl)-4-oxidanyl-2~{h}-pyrrol-5-one
CN([C@H](CCN1CCCC1)c2ccccn2)c3oc(nn3)c4c[nH]c5c(F)c(F)c(F)c(F)c45	A1I5T	~{n}-methyl-~{n}-[(1~{r})-1-pyridin-2-yl-3-pyrrolidin-1-yl-propyl]-5-[4,5,6,7-tetrakis(fluoranyl)-1~{h}-indol-3-yl]-1,3,4-oxadiazol-2-amine
O=C1NC(=S)Nc2[nH]ncc12	A1I5U	6-sulfanylidene-1,7-dihydropyrazolo[3,4-d]pyrimidin-4-one
Cc1n[nH]c2ncnc(N)c12	A1I5V	3-methyl-1~{h}-pyrazolo[3,4-d]pyrimidin-4-amine
CC(C)C[C@H](NC(=O)c1cc(cc(c1)c2sc(C)cc2)n3nnnc3c4ccccc4C)C(O)=O	A1I5W	(2~{s})-4-methyl-2-[[3-[5-(2-methylphenyl)-1,2,3,4-tetrazol-1-yl]-5-(5-methylthiophen-2-yl)phenyl]carbonylamino]pentanoic acid
COc1cc2cc(OC)c1OCCOCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4	A1I5X	(2~{s},9~{s})-2-cyclohexyl-19,22-dimethoxy-11,14,17-trioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(21),18(22),19-triene-3,10-dione
COc1cc2cc(OC)c1OCCCOC[C@@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4	A1I5Y	(2~{s},9~{s},12~{r})-2-cyclohexyl-20,23-dimethoxy-12-methyl-11,14,18-trioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(22),19(23),20-triene-3,10-dione
CCOc1nc(N)nc2N(CCC3CNC3)N(C4CCCCCC4)C(=O)c12	A1I5Z	6-azanyl-1-[2-(azetidin-3-yl)ethyl]-2-cycloheptyl-4-ethoxy-pyrazolo[3,4-d]pyrimidin-3-one
COc1nc(N)nc2CN([C@H]3CCCCC3(F)F)C(=O)c12	A1I60	2-azanyl-6-[(1~{s})-2,2-bis(fluoranyl)cyclohexyl]-4-methoxy-7~{h}-pyrrolo[3,4-d]pyrimidin-5-one
CCOc1nc(N)nc2CN(C3CCCCC3)C(=O)c12	A1I61	2-azanyl-6-cyclohexyl-4-ethoxy-7~{h}-pyrrolo[3,4-d]pyrimidin-5-one
CCOc1nc(N)nc2CN([C@@H]3CCCC[C@@H]3O)C(=O)c12	A1I62	2-azanyl-4-ethoxy-6-[(1~{r},2~{s})-2-oxidanylcyclohexyl]-7~{h}-pyrrolo[3,4-d]pyrimidin-5-one
CC(C)C[C@H](N)[C@]1(O)O[C@H](C)[C@H](NC[C@@]1(C)O)C(O)=O	A1I67	(2~{r},3~{s},6~{r},7~{s})-7-[(1~{s})-1-azanyl-3-methyl-butyl]-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepane-3-carbaldehyde
ClCC(=O)N([C@H](c1cccnc1)c2nnnn2Cc3ccccc3)c4ccc(cc4)c5ccccc5	A1I6A	2-chloranyl-~{n}-[(~{r})-[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]-pyridin-3-yl-methyl]-~{n}-(4-phenylphenyl)ethanamide
CC1CCN(CC1)C(=N)Nc2cc(F)cc(c2)c3oc(C)cc3	A1I6B	~{n}-[3-fluoranyl-5-(5-methylfuran-2-yl)phenyl]-4-methyl-piperidine-1-carboximidamide
NC(=Nc1ccccc1)N2CCCCC2	A1I6C	~{n}'-phenylpiperidine-1-carboximidamide
CNc1ncccc1C(N)=O	A1I6E	2-(methylamino)pyridine-3-carboxamide
Cc1oc(cc1C(=O)N2CCCCC2)c3cc(F)cc(NC(=N)N4CCC(C)(C)CC4)c3	A1I6F	~{n}-[3-fluoranyl-5-(5-methyl-4-piperidin-1-ylcarbonyl-furan-2-yl)phenyl]-4,4-dimethyl-piperidine-1-carboximidamide
FC(F)(F)c1cccc(CC2=Nc3ccccc3[S](=O)(=O)N2)c1	A1I6H	3-[[3-(trifluoromethyl)phenyl]methyl]-2~{h}-1$l^{6},2,4-benzothiadiazine 1,1-dioxide
CN(C)[S](=O)(=O)C[C@H]1CCCN(C1)C(=O)c2c[nH]c3c(F)c(F)c(F)c(F)c23	A1I6I	~{n},~{n}-dimethyl-1-[(3~{s})-1-[[4,5,6,7-tetrakis(fluoranyl)-1~{h}-indol-3-yl]carbonyl]piperidin-3-yl]methanesulfonamide
Fc1c(F)c(F)c2c([nH]cc2C(=O)NN3C(=O)N[C@H](C4CCCCC4)C3=O)c1F	A1I6J	~{n}-[(4~{r})-4-cyclohexyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]-4,5,6,7-tetrakis(fluoranyl)-1~{h}-indole-3-carboxamide
CNC(=O)C[C@H](NC(=O)[C@@H]1CCC[C@H]1NC(=O)c2n[nH]c3CCCCc23)c4ccccc4OC	A1I6K	~{n}-[(1~{r},2~{r})-2-[[(1~{s})-1-(2-methoxyphenyl)-3-(methylamino)-3-oxidanylidene-propyl]carbamoyl]cyclopentyl]-4,5,6,7-tetrahydro-1~{h}-indazole-3-carboxamide
COc1ccc(cc1)[C@@H]2C[C@H](n3ncnc3N2)c4cc(OC)c(OC)c(OC)c4	A1I6L	(5~{s},7~{s})-5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
OC(=O)c1ccc(c(NCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35	A1I6M	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(phenylmethyl)amino]benzoic acid
OC(=O)c1ccc(c(OC[C@@H]2CCCNC2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35	A1I6N	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[(3~{r})-piperidin-3-yl]methoxy]benzoic acid
CCNC(=O)c1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1	A1I6O	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[3-(ethylcarbamoyl)phenyl]methoxy]benzoic acid
OC(=O)c1ccc(c(OC[C@H]2CCCNC2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35	A1I6P	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[(3~{s})-piperidin-3-yl]methoxy]benzoic acid
CC(C)(C)OC(=O)N1CCC[C@H](COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)C1	A1I6R	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[(3~{s})-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid
OC(=O)c1ccc(c(OCC2CCCC2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35	A1I6S	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-(cyclopentylmethoxy)benzoic acid
OC(=O)c1ccc(c(OCc2ccccc2)c1F)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35	A1I6T	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-2-fluoranyl-3-phenylmethoxy-benzoic acid
OC(=O)c1ccc(c(OCc2ccccc2)n1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35	A1I6U	5-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-6-phenylmethoxy-pyridine-2-carboxylic acid
C[C@@H]1C=CC(C=C1C(C)=O)(C(C)=O)C(C)=O	A1I6V	1-[(6~{r})-3,3-diethanoyl-6-methyl-cyclohexa-1,4-dien-1-yl]ethanone
CCC(CC)CCCN1[C@H](c2ccc(O)cc2)C(=C(O)C1=O)C(=O)c3ccc4OCCOc4c3	A1I6W	(2~{r})-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-1-(4-ethylhexyl)-2-(4-hydroxyphenyl)-4-oxidanyl-2~{h}-pyrrol-5-one
Cn1cc(C(=O)Nc2ccc(F)cc2c3ccc(Cl)c(Cl)c3)c(n1)C(F)F	A1I6X	bixafen
CCn1ncc2Cc3nn(C)nc3c4ccc(F)cc4[C@@H](C)Oc5cc(cnc5N)c12	A1I6Z	zidesamtinib
COc1cc(\C=C\C(=O)N[C@@H](Cc2ccccc2)C(O)=O)ccc1O	A1I70	(2~{s})-2-[[(~{e})-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoyl]amino]-3-phenyl-propanoic acid
Cn1cc(cn1)c2cccc3cnc(Nc4ncccc4[N+]([O-])=O)cc23	A1I71	5-(1-methyl-1h-pyrazol-4-yl)-n-(3-nitropyridin-2-yl)isoquinolin-3-amine
C1CC(CCN1)c2c[nH]c3ncccc23	A1I72	3-piperidin-4-yl-1~{h}-pyrrolo[2,3-b]pyridine
Nc1ccc(Cl)cn1	A1I73	5-chloranylpyridin-2-amine
Clc1ccc(NCn2cncn2)nc1	A1I74	5-chloranyl-~{n}-(1,2,4-triazol-1-ylmethyl)pyridin-2-amine
Nc1ccc(Br)cn1	A1I75	5-bromanylpyridin-2-amine
Cc1nnc2scc(n12)c3ccccc3	A1I76	3-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
OC(=O)c1cc(NC2CC2)ncc1Cl	A1I77	5-chloranyl-2-(cyclopropylamino)pyridine-4-carboxylic acid
Clc1ccc(NCCc2ccccc2)nc1	A1I78	5-chloranyl-~{n}-(2-phenylethyl)pyridin-2-amine
NC(=O)CNC(=O)c1cc(NC2CC2)ncc1Cl	A1I79	~{n}-(2-azanyl-2-oxidanylidene-ethyl)-5-chloranyl-2-(cyclopropylamino)pyridine-4-carboxamide
O=C1CCc2cc(CC(=O)c3cc4CCN5C(=O)CCc(c3)c45)cc6CCN1c26	A1I7E	6-[2-oxidanylidene-2-(11-oxidanylidene-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-6-yl)ethyl]-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-one
C[S](=O)(=O)c1ccc(c(Cl)c1COCC(F)(F)F)C(=O)C2C(=O)CCCC2=O	A1I7G	tembotrione
COc1ccc(cc1)N2C(=O)C(=Nc3c(Cl)cccc23)C(=O)C4C(=O)CCCC4=O	A1I7H	fenquinotrione 
C[S](=O)(=O)c1cc(ccc1C(=O)c2cnoc2C3CC3)C(F)(F)F	A1I7I	isoxaflutole
CCOC(=O)[CH]1CC(=O)[C@](C(=O)C1)=[C](O)C2CC2	A1I7J	trinexapac-ethyl
Brc1cnc2NCCOc2c1	A1I7K	7-bromanyl-3,4-dihydro-2~{h}-pyrido[3,2-b][1,4]oxazine
C[S](=O)(=O)c1ccc(c(Cl)c1COC[C@@H]2CCCO2)C(=O)C3C(=O)CCCC3=O	A1I7L	tefuryltrione
OCc1c[nH]c2ncccc12	A1I7W	1~{h}-pyrrolo[2,3-b]pyridin-3-ylmethanol
Sc1cccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)c1	A1I7Y	5-[(3~{a}~{s},4~{s},6~{a}~{r})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{n}-(3-sulfanylphenyl)pentanamide
C[C@@H](CO)n1cc(nn1)c2c(Cl)cnc3[nH]ccc23	A1I80	(2~{s})-2-[4-(5-chloranyl-1~{h}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]propan-1-ol
OC[C@H](O)Cn1cc(nn1)c2c(Cl)cnc3[nH]ccc23	A1I81	(2~{r})-3-[4-(5-chloranyl-1~{h}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]propane-1,2-diol
OC[C@@H](O)Cn1cc(nn1)c2c(Cl)cnc3[nH]ccc23	A1I82	(2~{s})-3-[4-(5-chloranyl-1~{h}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]propane-1,2-diol
Brc1cnc2[nH]ccc2c1	A1I83	5-bromanyl-1~{h}-pyrrolo[2,3-b]pyridine
OCCNC(=O)c1cc(NC2CC2)ncc1Cl	A1I84	5-chloranyl-2-(cyclopropylamino)-~{n}-(2-hydroxyethyl)pyridine-4-carboxamide
Clc1cnc(NC2CC2)cc1C(=O)NCCc3ccn(n3)c4ccccc4	A1I86	5-chloranyl-2-(cyclopropylamino)-~{n}-[2-(1-phenylpyrazol-3-yl)ethyl]pyridine-4-carboxamide
COc1ccc(cc1)C(\C=C\CN2CCC[C@@H]2[C@H](O)C(O)=O)(c3ccc(OC)cc3)c4ccc(OC)cc4	A1I87	(2s, 2'r)-2-hydroxy-2-(1-((e)-4,4,4-tris(4-methoxyphenyl)but-2-en-1-yl)pyrrolidin-2'-yl)acetic acid
OCCn1nc(F)c2N=C(NCc3ccc4OC(F)(F)Oc4c3)NC(=O)c12	A1I88	5-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]methylamino]-3-fluoranyl-1-(2-hydroxyethyl)-6~{h}-pyrazolo[4,3-d]pyrimidin-7-one
CC1(C)[C@@H](OC1=O)C(=O)N2[C@H]3CC[C@@H]2CN(C3)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc7c(F)c(ncc47)c8cc(O)cc9ccc(F)c(C#C)c89	A1I89	(4~{r})-4-[[(1~{s},5~{r})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{r},8~{s})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]carbonyl]-3,3-dimethyl-oxetan-2-one
Clc1cnc2[nH]ccc2c1c3[nH]ccc3	A1I8A	5-chloranyl-4-(1~{h}-pyrrol-2-yl)-1~{h}-pyrrolo[2,3-b]pyridine
Clc1cnc2[nH]ccc2c1c3[nH]ncc3	A1I8B	5-chloranyl-4-(1~{h}-pyrazol-5-yl)-1~{h}-pyrrolo[2,3-b]pyridine
Sc1cccc(c1)C(=O)NCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23	A1I8C	~{n}-[4-[(3~{a}~{s},4~{s},6~{a}~{r})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-sulfanyl-benzamide
OCc1nnc2scc(n12)c3ccccc3	A1I8D	(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)methanol
Ic1cnc2[nH]ccc2c1	A1I8E	5-iodanyl-1~{h}-pyrrolo[2,3-b]pyridine
Clc1cnc2[nH]ccc2c1	A1I8F	5-chloranyl-1~{h}-pyrrolo[2,3-b]pyridine
Nc1cc(ccn1)c2cc[nH]n2	A1I8G	4-(1~{h}-pyrazol-3-yl)pyridin-2-amine
Nc1cc(c(Cl)cn1)c2[nH]ncc2	A1I8H	5-chloranyl-4-(1~{h}-pyrazol-5-yl)pyridin-2-amine
Clc1cnc2[nH]ccc2c1c3c[nH]nn3	A1I8M	5-chloranyl-4-(1~{h}-1,2,3-triazol-4-yl)-1~{h}-pyrrolo[2,3-b]pyridine
Clc1cnc2[nH]ccc2c1c3cn(Cc4ccccc4)nn3	A1I8O	5-chloranyl-4-[1-(phenylmethyl)-1,2,3-triazol-4-yl]-1~{h}-pyrrolo[2,3-b]pyridine
Cc1onc(NC(=O)[C@H](N2CCCc3ccccc23)c4ccccc4)c1	A1I8P	(2~{r})-2-(3,4-dihydro-2~{h}-quinolin-1-yl)-~{n}-(5-methyl-1,2-oxazol-3-yl)-2-phenyl-ethanamide
CNCCCSCC(=C)CSCc1cccc(CC(O)=O)c1	A1I8Q	2-[3-[2-[3-(methylamino)propylsulfanylmethyl]prop-2-enylsulfanylmethyl]phenyl]ethanoic acid
CNCCC(O)=O	A1I8R	n-methyl-beta-alanine
OCCn1cc(nn1)c2c(Cl)cnc3[nH]ccc23	A1I8S	2-[4-(5-chloranyl-1~{h}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]ethanol
Clc1cnc2[nH]ccc2c1c3cn(nn3)c4ccccc4	A1I8T	5-chloranyl-4-(1-phenyl-1,2,3-triazol-4-yl)-1~{h}-pyrrolo[2,3-b]pyridine
C[C@H](O)CCn1cc(nn1)c2c(Cl)cnc3[nH]ccc23	A1I8U	(2~{s})-4-[4-(5-chloranyl-1~{h}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]butan-2-ol
C[C@H](CO)Cn1cc(nn1)c2c(Cl)cnc3[nH]ccc23	A1I8V	(2~{s})-3-[4-(5-chloranyl-1~{h}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]-2-methyl-propan-1-ol
C[C@@H](CO)Cn1cc(nn1)c2c(Cl)cnc3[nH]ccc23	A1I8W	(2~{r})-3-[4-(5-chloranyl-1~{h}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]-2-methyl-propan-1-ol
NC(=O)Cn1cc(nn1)c2c(Cl)cnc3[nH]ccc23	A1I8X	2-[4-(5-chloranyl-1~{h}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]ethanamide
C[C@@H](CCO)n1cc(nn1)c2c(Cl)cnc3[nH]ccc23	A1I8Y	(3~{s})-3-[4-(5-chloranyl-1~{h}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]butan-1-ol
C[C@H](CCO)n1cc(nn1)c2c(Cl)cnc3[nH]ccc23	A1I8Z	(3~{r})-3-[4-(5-chloranyl-1~{h}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]butan-1-ol
OC(=O)c1ccc2c(c1)nc(NCCCCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25	A1I90	5-[7-[(3-chloranyl-4-phenyl-phenyl)methylamino]heptylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
OC(=O)c1ccc2c(c1)nc(NCCCCNC(=O)CCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25	A1I91	5-[4-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanoylamino]butylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
COc1ccccc1c2ccc(CNCCC(=O)NCCCCNc3nc4cc(ccc4c5cnccc35)C(O)=O)cc2	A1I92	5-[4-[3-[[4-(2-methoxyphenyl)phenyl]methylamino]propanoylamino]butylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CNc1nc2cc(ccc2c3cnccc13)C(O)=O	A1I93	5-(methylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CCc1sc(cn1)C(=O)N[S](C)(=O)=O	A1I94	2-ethyl-~{n}-methylsulfonyl-1,3-thiazole-5-carboxamide
Oc1ccc(Cl)cc1NC(=O)c2sc(nc2)c3ccncc3	A1I95	~{n}-(5-chloranyl-2-oxidanyl-phenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
Cc1sc(C(=O)NC2=NCCS2)c(C)n1	A1I96	~{n}-(4,5-dihydro-1,3-thiazol-2-yl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
Cc1nc(CN)sc1C(=O)Nc2cccc(O)c2	A1I97	2-(aminomethyl)-~{n}-(3-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
NC(=O)Nc1cccc(Cl)c1	A1I98	1-(3-chlorophenyl)urea
NC(=O)c1scnc1	A1I99	1,3-thiazole-5-carboxamide
C[N+](C)(C)CCSSc1ccc(c(c1)C(O)=O)[N+]([O-])=O	A1I9A	2-[(3-carboxy-4-nitro-phenyl)disulfanyl]ethyl-trimethyl-azanium
CN(CC[C@H](Oc1cccc2ccccc12)c3sccc3)C(=S)NCc4ccc(cc4)[S](N)(=O)=O	A1I9B	1-methyl-1-[(3~{s})-3-naphthalen-1-yloxy-3-thiophen-2-yl-propyl]-3-[(4-sulfamoylphenyl)methyl]thiourea
CN(CC[C@H](Oc1cccc2ccccc12)c3sccc3)C(=O)Oc4ccc(NC(=S)Nc5ccc(cc5)[S](N)(=O)=O)cc4	A1I9C	[4-[(4-sulfamoylphenyl)carbamothioylamino]phenyl] ~{n}-methyl-~{n}-[(3~{s})-3-naphthalen-1-yloxy-3-thiophen-2-yl-propyl]carbamate
Cn1c(C)c(C(=O)N2CCCCCC2)c(c1C)[S](=O)(=O)Nc3ccc(C)cc3Cl	A1I9D	4-(azepan-1-ylcarbonyl)-~{n}-(2-chloranyl-4-methyl-phenyl)-1,2,5-trimethyl-pyrrole-3-sulfonamide
CC[C@](C)(CC(=O)N1[C@@H]2CC[C@H]1CN(C2)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8ccc(F)c(C#C)c78)C(O)=O	A1I9E	(2~{r})-2-ethyl-4-[(1~{r},5~{s})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{r},8~{s})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-4-oxidanylidene-butanoic acid
C[C@](CC1CCOCC1)(CC(=O)N2[C@@H]3CC[C@H]2CN(C3)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc7c(F)c(ncc47)c8cc(O)cc9ccc(F)c(C#C)c89)C(O)=O	A1I9F	(2~{s})-4-[(1~{r},5~{s})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{r},8~{s})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-2-(oxan-4-ylmethyl)-4-oxidanylidene-butanoic acid
C[C@H]([C@H](N)C(O)=O)c1[nH]cnc1	A1I9G	3(s)-methyl-histidine
CSc1nccn1CC(=O)c2ccc(C)cc2	A1I9H	1-(4-methylphenyl)-2-(2-methylsulfanylimidazol-1-yl)ethanone
Cc1ccc(CN2N=C(C)C=CC2=O)cc1	A1I9I	6-methyl-2-[(4-methylphenyl)methyl]pyridazin-3-one
CCOC(=O)Cc1c[nH]c2ccccc12	A1I9J	ethyl 2-(1~{h}-indol-3-yl)ethanoate
Cn1nc(C)cc1N	A1I9K	2,5-dimethylpyrazol-3-amine
NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3cc(OC(F)(F)F)cc(c3)C(N)=O)c4ccncc24	A1I9L	5-[2-[4-[[3-aminocarbonyl-5-(trifluoromethyloxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
OC(=O)c1ccc2c(c1)nc(NCCC=NC(=O)CCC(=O)NCCc3ccc(Cl)c(Cl)c3)c4ccncc24	A1I9M	5-[[(3~{e})-3-[4-[2-(3,4-dichlorophenyl)ethylamino]-4-oxidanylidene-butanoyl]iminopropyl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
OC(=O)c1ccc2c(c1)nc(NCCCCNC(=O)CCC(=O)NCCc3ccc(Cl)c(Cl)c3)c4ccncc24	A1I9N	5-[4-[[4-[2-(3,4-dichlorophenyl)ethylamino]-4-oxidanylidene-butanoyl]amino]butylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
OC(=O)c1ccc2c(c1)nc(NCCCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25	A1I9O	5-[6-[(3-chloranyl-4-phenyl-phenyl)methylamino]hexylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CC[C@H]([C@H]1N=C(c2ccc(NC(=O)CC)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)OC	A1I9R	methyl (2r)-2-[4,5,13-trimethyl-7-[4-(propanoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoate
COc1c(N)ccc2c(OCCCN)cc(nc12)C(O)=O	A1I9S	7-azanyl-4-(3-azanylpropoxy)-8-methoxy-quinoline-2-carboxylic acid
Clc1ccc(CNC2=Nc3ncn(CCN4CCOCC4)c3C(=O)N2)cc1Cl	A1I9T	ibezapolstat
C[C@@]1(OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O1)C(O)=O	A1I9U	(2~{s},4~{a}~{s},6~{r},7~{s},8~{r},8~{a}~{r})-2-methyl-6,7,8-tris(oxidanyl)-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=S)NC1=O	A1I9V	5-methyl-2-thio-uridine-5'-monophosphate
O=C(NCc1ccc2CN(Cc2c1)C(=O)c3onc(c3)c4ccccc4)C5CCC=CCC5	A1I9W	~{n}-[[2-[(3-phenyl-1,2-oxazol-5-yl)carbonyl]-1,3-dihydroisoindol-5-yl]methyl]cyclohept-4-ene-1-carboxamide
Cn1cc(cn1)C(=O)NCc2ccccn2	A1I9X	1-methyl-~{n}-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
S=C1NN=C(NCc2sccc2)S1	A1I9Y	5-(thiophen-2-ylmethylamino)-3~{h}-1,3,4-thiadiazole-2-thione
OC(=O)c1ccc2c(c1)nc(NCCCCCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25	A1I9Z	5-[8-[(3-chloranyl-4-phenyl-phenyl)methylamino]octylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
O=C1COc2ccc(cc2N1)C(=O)N3CCC(CC3)Cc4ccccc4	A1IA0	6-[4-(phenylmethyl)piperidin-1-yl]carbonyl-4~{h}-1,4-benzoxazin-3-one
Clc1ccc2[nH]cc(C3CCN(CC3)C(=O)c4ccc5OCC(=O)Nc5c4)c2c1	A1IA1	6-[4-(5-chloranyl-1~{h}-indol-3-yl)piperidin-1-yl]carbonyl-4~{h}-1,4-benzoxazin-3-one
FC(F)(F)c1ccc(CC2CCN(CC2)C(=O)N3CC[C@H]4OCC(=O)N[C@@H]4C3)cc1	A1IA2	(4~{a}~{r},8~{a}~{r})-6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]carbonyl-4,4~{a},5,7,8,8~{a}-hexahydropyrido[4,3-b][1,4]oxazin-3-one
FC(F)(F)c1ccc(CC2CCN(CC2)C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)cc1	A1IA3	(4~{a}~{r},8~{a}~{s})-6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]carbonyl-4,4~{a},5,7,8,8~{a}-hexahydropyrido[4,3-b][1,4]oxazin-3-one
OC(=O)C1=CN(C=C(O)C1=O)c2ccc(cc2)N3CCNCC3	A1IA4	5-oxidanyl-4-oxidanylidene-1-(4-piperazin-1-ylphenyl)pyridine-3-carboxylic acid
OC(=O)C1=C(O)C(=O)NC(=N1)c2ccc(Cl)cc2	A1IA5	2-(4-chlorophenyl)-5-oxidanyl-6-oxidanylidene-1h-pyrimidine-4-carboxylic acid
OC(=O)C1=C(O)C(=O)NC(=N1)c2ccc3ccccc3c2	A1IA6	2-naphthalen-2-yl-5-oxidanyl-6-oxidanylidene-1h-pyrimidine-4-carboxylic acid
OC(=O)C1=C(O)C(=O)NC(=N1)c2ccc(cc2)c3ccccc3	A1IA7	5-oxidanyl-6-oxidanylidene-2-(4-phenylphenyl)-1h-pyrimidine-4-carboxylic acid
OC(=O)C1=C(O)C(=O)NC(=N1)c2ccccc2c3ccc(CC#N)cc3	A1IA8	2-[2-[4-(cyanomethyl)phenyl]phenyl]-5-oxidanyl-6-oxidanylidene-1h-pyrimidine-4-carboxylic acid
CCCc1c([nH]c(C)c1C(C)=O)C(=O)N2CCC[C@H](C2)[C@@H](C)N	A1IAA	1-[5-[(3~{r})-3-[(1~{r})-1-azanylethyl]piperidin-1-yl]carbonyl-2-methyl-4-propyl-1~{h}-pyrrol-3-yl]ethanone
CC(=O)c1c(C)[nH]c(c1C)C(=O)N2CCC[C@H](C2)c3n[nH]cc3CN4CCCC4	A1IAB	1-[2,4-dimethyl-5-[(3~{r})-3-[4-(pyrrolidin-1-ylmethyl)-1~{h}-pyrazol-3-yl]piperidin-1-yl]carbonyl-1~{h}-pyrrol-3-yl]ethanone
CCc1c([nH]c(C)c1C(C)=O)C(=O)N2CCNCC2	A1IAC	1-(4-ethyl-2-methyl-5-piperazin-1-ylcarbonyl-1~{h}-pyrrol-3-yl)ethanone
CC(C)CNc1ccccc1C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4	A1IAD	[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[2-(2-methylpropylamino)phenyl]methanone
Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(Cl)cc4	A1IAE	(4-chlorophenyl)-[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]methanone
Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccccc4NCCN5CCOCC5	A1IAF	[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[2-(2-morpholin-4-ylethylamino)phenyl]methanone
Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4cccc(Br)c4	A1IAG	(3-bromophenyl)-[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]methanone
CC(C)c1cccc(c1)C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4	A1IAH	[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-(3-propan-2-ylphenyl)methanone
Oc1ccc(cc1)C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4	A1IAI	(4-hydroxyphenyl)-[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]methanone
Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccccc4O	A1IAJ	(2-hydroxyphenyl)-[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]methanone
CCCNc1ccc(cc1)C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4	A1IAK	[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone
Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4cccc(O)c4	A1IAL	(3-hydroxyphenyl)-[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]methanone
Oc1ccc2c(sc(c3ccccc3)c2C(=O)c4ccc(Cl)cc4)c1	A1IAM	(4-chlorophenyl)-(6-oxidanyl-2-phenyl-1-benzothiophen-3-yl)methanone
Oc1ccc(cc1)c2sc3ccccc3c2C(=O)c4ccc(Cl)cc4	A1IAN	(4-chlorophenyl)-[2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
CN1C=CC(CCc2cccc3ccccc23)C=C1	A1IAO	1-methyl-4-(2-naphthalen-1-ylethyl)-4h-pyridine
CCCS[C@@H](CC1C=CN(C)C=C1)c2cccc3ccccc23	A1IAP	1-methyl-4-[(2s)-2-naphthalen-1-yl-2-propylsulfanyl-ethyl]-4h-pyridine
Cc1ncc(N)n1CCO	A1IAQ	2-(5-azanyl-2-methyl-imidazol-1-yl)ethanol
Cn1c(N)cnc1COCC#C	A1IAR	3-methyl-2-(prop-2-ynoxymethyl)imidazol-4-amine
O\N=C/c1nc(CCCCNc2ccnc3ccccc23)ccc1O	A1IAS	2-[(~{z})-hydroxyiminomethyl]-6-[4-(quinolin-4-ylamino)butyl]pyridin-3-ol
NCc1cccc(c1)c2cc3cccnc3c(c2)[S](=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	A1IAT	(2~{s})-2-[[3-[[6-[3-(aminomethyl)phenyl]quinolin-8-yl]sulfonylamino]thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid
Nc1c(O)cc(cc1C(O)=O)c2cccc(O)c2	A1IAU	2-azanyl-5-(3-hydroxyphenyl)-3-oxidanyl-benzoic acid
Nc1ccc(cc1C(O)=O)c2ccc(F)cc2	A1IAV	2-azanyl-5-(4-fluorophenyl)benzoic acid
CCOc1cccc(C(O)=O)c1N	A1IAW	2-azanyl-3-ethoxy-benzoic acid
Nc1c(cccc1[N+]([O-])=O)C(O)=O	A1IAX	2-azanyl-3-nitro-benzoic acid
Nc1ccc(cc1C(O)=O)c2cccc(O)c2	A1IAY	2-azanyl-5-(3-hydroxyphenyl)benzoic acid
Cc1cccc(n1)c2nc([nH]c2c3ccc4OCOc4c3)C(C)(C)C	A1IAZ	2-[5-(1,3-benzodioxol-5-yl)-2-~{tert}-butyl-1~{h}-imidazol-4-yl]-6-methyl-pyridine
CCOC(=O)C12CC(C1)(C2)C(=O)CCl	A1IB0	ethyl 3-ethanoylbicyclo[1.1.1]pentane-1-carboxylate
C1CC(CCN1)Cc2ccccc2	A1IB1	4-(phenylmethyl)piperidine
CN1CCN(CC1)Cc2ccc(NCc3cccc(F)c3)cc2	A1IB2	~{n}-[(3-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
OCCN(C1CC1)C(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4	A1IB3	(2~{r},3~{r},4~{s},5~{r},6~{r})-~{n}-cyclopropyl-~{n}-(2-hydroxyethyl)-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide
CN(C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H]([C@H]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3)c4cc(Cl)cc(Cl)c4	A1IB4	(2~{r},3~{r},4~{s},5~{r},6~{r})-~{n}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-~{n}-methyl-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide
CN1C=C(C=C(C)C1=O)c2nc(Cl)cn2CC3CCOCC3	A1IB5	5-[4-chloranyl-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-pyridin-2-one
CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#Cc3cccnc3)c4c(N)ncnc24)[S](=O)(=O)c5ccc(OC)c(c5)C#N	A1IB6	~{n}-[[(2~{r},3~{s},4~{r},5~{r})-5-[4-azanyl-5-(2-pyridin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-cyano-~{n}-ethyl-4-methoxy-benzenesulfonamide
O[BH](O)c1ccccc1[C@@H](O)CC(O)=O	A1IB7	[2-[(1~{s})-1,3-bis(oxidanyl)-3-oxidanylidene-propyl]phenyl]-bis(oxidanyl)-$l^{4}-borane
COc1ncnc(C2CC2)c1c3ncc4cnn(Cc5ccc(cc5)c6nc(cn6C(C)C)C(F)(F)F)c4n3	A1IB8	6-(4-cyclopropyl-6-methoxy-pyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
OC/C=C/c1ccc(cc1)[N+]([O-])=O	A1IB9	(2e)-3-(4-nitrophenyl)prop-2-en-1-ol
CCC(=O)Nc1ccc(cc1)c2ncnc3ccccc23	A1IBA	n-(4-quinazolin-4-ylphenyl)propanamide
O=[S](=O)(NCC1CC1)c2ccccc2	A1IBC	~{n}-(cyclopropylmethyl)benzenesulfonamide
C[C@H](N)CN[S](=O)(=O)c1ccc(C)cc1	A1IBD	~{n}-[(2~{s})-2-azanylpropyl]-4-methyl-benzenesulfonamide
NC[C@H](O)CN[S](=O)(=O)c1ccccc1F	A1IBE	~{n}-[(2~{s})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide
NC[C@@H](O)CN[S](=O)(=O)c1ccccc1F	A1IBG	~{n}-[(2~{r})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide
C[C@H](N)COc1c(C)cccc1C	A1IBI	(2~{s})-1-(2,6-dimethylphenoxy)propan-2-amine
COc1ncc(Nc2nc(N)nc3[nH]ncc23)cc1Cl	A1IBJ	~{n}4-(5-chloranyl-6-methoxy-pyridin-3-yl)-1~{h}-pyrazolo[3,4-d]pyrimidine-4,6-diamine
Cc1[nH]c2C(=S)N=C(N)Nc2n1	A1IBK	2-azanyl-8-methyl-3,7-dihydropurine-6-thione
CCCc1[nH]c2C(=S)N=C(N)Nc2n1	A1IBL	2-azanyl-8-propyl-3,7-dihydropurine-6-thione
CC(C)(O)CCC[C@@H]([C@@H]1C[C@H]1CCC(C)(C)O)[C@H]2CC[C@H]3\C(CCC[C@]23C)=C\C=C4\C[C@@H](O)C[C@H](O)C4=C	A1IBM	(1~{r},3~{s},5~{z})-5-[(2~{e})-2-[(1~{r},3~{a}~{s},7~{a}~{r})-7~{a}-methyl-1-[(1~{s})-5-methyl-1-[(1~{r},2~{r})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
CCc1cc(cc(CC)c1OC)N=Nc2ccc(C)c(O)c2	A1IBN	5-[(~{z})-(3,5-diethyl-4-methoxy-phenyl)diazenyl]-2-methyl-phenol
CN(C[C@H](N)c1cccc(c1)C(C)=C)[S](=O)(=O)c2cc(F)cc(F)c2	A1IBO	~{n}-[(2~{r})-2-azanyl-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-bis(fluoranyl)-~{n}-methyl-benzenesulfonamide
CN(C[C@H](N)c1ccccc1)[S](=O)(=O)c2cc(F)cc(F)c2	A1IBP	~{n}-[(2~{r})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)-~{n}-methyl-benzenesulfonamide
N[C@H](CN[S](=O)(=O)c1cc(F)cc(F)c1)c2ccccc2	A1IBQ	~{n}-[(2~{s})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)benzenesulfonamide
CN(C[C@@H](N)c1ccccc1)[S](=O)(=O)c2cc(F)cc(F)c2	A1IBR	~{n}-[(2~{s})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)-~{n}-methyl-benzenesulfonamide
CN1CCN(CC1)Cc2ccc(NCc3ccccc3F)cc2	A1IBS	~{n}-[(2-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
OC(=O)c1ccccc1[SeH]	A1IBT	2-selanylbenzoic acid
OC[C@H]1OC=C(O)C(=O)[C@@H]1O	A1IBU	2-hydroxy-3-keto-glucal
CN1C=C(C=C(C)C1=O)c2nc(Cl)cn2Cc3ccccc3	A1IBV	5-(1-benzyl-4-chloro-1h-imidazol-2-yl)-1,3-dimethylpyridin-2(1h)-one
Cn1nc(cc1c2ccccc2CO)C(F)(F)F	A1IBW	[2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanol
NC(=S)c1ccc(OCC(F)(F)F)nc1	A1IBX	6-[2,2,2-tris(fluoranyl)ethoxy]pyridine-3-carbothioamide
Clc1cccc(c1)C(=O)NCc2ccccn2	A1IBY	3-chloranyl-~{n}-(pyridin-2-ylmethyl)benzamide
C[C@@H](O)[C@H](NC(=O)[C@H](CCCCNC(=O)C[C@@H](C)Sc1ccc(Cl)c(Cl)c1)NC(C)=O)C(N)=O	A1IBZ	(2~{s})-2-acetamido-~{n}-[(2~{s},3~{r})-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-6-[[(3~{r})-3-(3,4-dichlorophenyl)sulfanylbutanoyl]amino]hexanamide
CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3c(ncnc23)N(C)C	A1IC0	(2~{r},3~{r},4~{r},5~{r})-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxy-oxolan-3-ol
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)N(C)C2=O	A1IC1	[(2~{r},3~{r},4~{r},5~{r})-4-methoxy-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite
N[C@@H](CCN(CC[C@H](N)C(O)=O)C[C@@H]1O[C@@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O	A1IC3	(2~{s})-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{s})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]amino]-2-azanyl-butanoic acid
NC(=O)OC[C@@H](O)C[C@H](NC(=O)[C@H]1NCCC[C@H]1O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H]([C@H](O)c3c[nH]c(Cl)n3)C(O)=O	A1IC4	(2s,3s)-2-[[(2s)-2-[[(2s,4s)-5-aminocarbonyloxy-4-oxidanyl-2-[[(2s,3r)-3-oxidanylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-3-(1h-imidazol-4-yl)propanoyl]amino]-3-(2-chloranyl-1h-imidazol-4-yl)-3-oxidanyl-propanoic acid
CCC[C@H](N)CCN(CC[C@H](N)C(O)=O)C[C@@H]1O[C@@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	A1IC5	(2~{s})-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{s})-3-azanylhexyl]amino]-2-azanyl-butanoic acid
N[C@@H](CCN(CCCNCCc1ccccc1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O	A1IC6	(2~{s})-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-(2-phenylethylamino)propyl]amino]-2-azanyl-butanoic acid
N[C@@H](CCN(CC[C@H](N)c1ccccc1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O	A1IC7	(2~{s})-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{s})-3-azanyl-3-phenyl-propyl]amino]-2-azanyl-butanoic acid
C[C@@H](N)CCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	A1IC8	(2~{s})-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{r})-3-azanylbutyl]amino]-2-azanyl-butanoic acid
OC(=O)c1ccccc1/C=N/OCc2ccccc2C(F)(F)F	A1IC9	2-[(~{e})-[2-(trifluoromethyl)phenyl]methoxyiminomethyl]benzoic acid
OC\C=C\c1ccc(Cl)cc1	A1ICA	(2e)-3-(4-chlorophenyl)prop-2-enal
Cc1ccc(Cl)c(c1)C(=O)N[C@@H]2CN[C@@H](C2)C(O)=O	A1ICB	(2s,4s)-4-[(2-chloranyl-5-methyl-phenyl)carbonylamino]pyrrolidine-2-carboxylic acid
OC(=O)[C@@H]1C[C@@H](CN1)NC(=O)c2nccc3ccccc23	A1ICC	(2s,4s)-4-(isoquinolin-1-ylcarbonylamino)pyrrolidine-2-carboxylic acid
CN(Cc1cc[n+]2c3c1ccc4ccc[n+](c34)[Ni]2(O)(O)([O-])[O-])C(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56	A1ICD	n-methyl-n-[(4,4,6,6-tetrahydroxy-4,6-dioxido-1,3,3a,5,6a-tetrahydrothien[3,4-d]imidazol-4-ium-2-yl)methyl]-5-(2,4,4-trihydroxy-2-keto-3,3a,5,6-tetrahydro-1h-thien[3,4-d]imidazol-4-ium-6-yl
COc1ccccc1CO\N=C/c2ccc(cc2)C(O)=O	A1ICE	4-[(~{z})-(2-methoxyphenyl)methoxyiminomethyl]benzoic acid
OC(=O)c1ccccc1\C=N\OCc2ccccc2Cl	A1ICF	2-[(2-chlorophenyl)methoxyiminomethyl]benzoic acid
CN(CC(=O)Nc1ccc(Br)cc1C)CC2=CC(=O)Oc3c(C)c(O)ccc23	A1ICG	~{n}-(4-bromanyl-2-methyl-phenyl)-2-[methyl-[(8-methyl-7-oxidanyl-2-oxidanylidene-chromen-4-yl)methyl]amino]ethanamide
CN1CCN(CC1)Cc2ccc(NCc3ccc(F)cc3F)cc2	A1ICH	~{n}-[[2,4-bis(fluoranyl)phenyl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
FC(F)(F)c1ccc(cc1)C(=O)NN2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@@H]45)[C@@H]3C2=O	A1ICJ	tecovirimat
CSc1ccc(C[C@H](C)C(O)=O)cc1Nc2nc(cc(C(F)F)c2C#N)N3CC[C@@H](C3)N(C)C	A1ICK	(2~{s})-3-[3-[[4-[bis(fluoranyl)methyl]-3-cyano-6-[(3~{s})-3-(dimethylamino)pyrrolidin-1-yl]pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]-2-methyl-propanoic acid
COc1ccc(C(N)=O)c(c1F)c2c(Cl)ccc3O[C@](Cc23)([C@@H]4CCCN4)c5ccccc5	A1ICN	2-[(2~{s})-5-chloranyl-2-phenyl-2-[(2~{s})-pyrrolidin-2-yl]-3~{h}-1-benzofuran-4-yl]-3-fluoranyl-4-methoxy-benzamide
Cn1ccc2C(=O)N(CC3(O)CCN(CC3)C(=O)[C@@H]4CCN(C[C@H]4c5ccccc5)Cc6sc(cn6)c7ccncc7)C=Nc12	A1ICO	7-methyl-3-[[4-oxidanyl-1-[(3~{r},4~{r})-3-phenyl-1-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CC(C)(C)OC(=O)NC1=CN=CN([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)C(N)=O)C1=O	A1ICP	~{tert}-butyl ~{n}-[1-[(2~{s})-1-[[(2~{s})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-6-oxidanylidene-pyrimidin-5-yl]carbamate
[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O--].[O--].[O--].[O--].[V+4][O--][V+4]1[O--][V+4][O--][V+4]2[O--][V+4]3[O--][V+4][O--][V+4]4([O--][V+4]([O--][V+4])[O--][V+4](=[O--])=[O--])[O--][V+4]5[O--][V+4][O--][V+4][O--][V+4]([O--]3)[O--][V+4]([O--][V+4])([O--]1)[O--][V+4]6[O--][V+4]([O--]5)[O--][V+4]([O--]2)([O--][V+4](=[O--])[O--]6)[O--]4	A1ICR	polyoxidovanadate complex
CN1[C@@H]([C@H](CCC1=O)C(=O)N2CCC(O)(CC2)CN3C=Nc4ccccc4C3=O)c5ccccc5	A1ICS	3-[[1-[(2~{s},3~{s})-1-methyl-6-oxidanylidene-2-phenyl-piperidin-3-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]quinazolin-4-one
Cn1ccc2C(=O)N(CC3(O)CCN(CC3)C(=O)[C@@H]4CCN(C[C@H]4c5ccccc5)Cc6sc(cc6)c7cncnc7)C=Nc12	A1ICT	7-methyl-3-[[4-oxidanyl-1-[(3~{r},4~{r})-3-phenyl-1-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
OC1(CCN(CC1)C(=O)[C@@H]2CCCC[C@H]2c3ccccc3)CN4C=Nc5ccccc5C4=O	A1ICU	3-[[4-oxidanyl-1-[(1~{r},2~{r})-2-phenylcyclohexyl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
OC1(CCN(CC1)C(=O)[C@H]2CCN(C[C@@H]2c3ccccc3)Cc4ccccc4)CN5C=Nc6ccccc6C5=O	A1ICV	3-[[4-oxidanyl-1-[(3~{s},4~{s})-3-phenyl-1-(phenylmethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
OC1(CCN(CC1)C(=O)[C@@H]2CCN(CCc3ccccc3)C[C@H]2c4ccccc4)CN5C=Nc6ccccc6C5=O	A1ICW	3-[[4-oxidanyl-1-[(3~{r},4~{r})-3-phenyl-1-(2-phenylethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
COc1cnccc1c2sc(cc2)C(=O)N3CC[C@H]([C@@H](C3)c4ccccc4)C(=O)N5CCC(O)(CC5)CN6C=Nc7n(C)ccc7C6=O	A1ICX	3-[[1-[(3~{r},4~{r})-1-[5-(3-methoxypyridin-4-yl)thiophen-2-yl]carbonyl-3-phenyl-piperidin-4-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]-7-methyl-pyrrolo[2,3-d]pyrimidin-4-one
CCCC(CCC)CCN1CC[S](=O)(=O)c2c(F)c(F)c(c(F)c12)[S](N)(=O)=O	A1ID0	5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-4-(3-propylhexyl)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide
O=C1N[C@H]2CS[C@@H](CCCCNC(=O)c3ccc4C(=O)c5ccccc5C(=O)c4c3)[C@H]2N1	A1ID2	~{n}-[4-[(3~{a}~{s},4~{s},6~{a}~{r})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-9,10-bis(oxidanylidene)anthracene-2-carboxamide
NCCc1c([nH]c2ccc(O)cc12)c3cccnc3	A1ID3	3-(2-azanylethyl)-2-pyridin-3-yl-1~{h}-indol-5-ol
Nc1nc[n+](CC#C)c2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	A1ID5	n3-propargyl adenosine-5'-monophosphate
O[C@@H]1CO[C@H](F)[C@H](O)[C@H]1O	A1ID6	1-fluoro-d-xylopyranose
COc1ccc2nccc([C@@H](O)C[C@@H]3CC[C@H](CC3)NCc4cc(F)c(Br)c(F)c4)c2n1	A1ID8	(1~{s})-2-[4-[[4-bromanyl-3,5-bis(fluoranyl)phenyl]methylamino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol
COc1ccc2nccc([C@H](O)C[C@@H]3CC[C@H](CC3)NCc4cc(F)c(Br)c(F)c4)c2n1	A1ID9	(1~{r})-2-[4-[[4-bromanyl-3,5-bis(fluoranyl)phenyl]methylamino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol
Cn1ccc(n1)c2ccc3scc(c4ccncc4)c3n2	A1IDA	5-(1-methylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine
Cn1cc(cn1)c2ccc3scc(c4ccncc4)c3n2	A1IDB	5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine
Cn1cc(C)c(Nc2ccc3scc(c4sncc4)c3n2)n1	A1IDC	~{n}-(1,4-dimethylpyrazol-3-yl)-3-(1,2-thiazol-5-yl)thieno[3,2-b]pyridin-5-amine
Cn1cc(cn1)c2ccn3ncc(c4ccnc(CN)c4)c3n2	A1IDD	[4-[5-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridin-2-yl]methanamine
Cn1cc(cn1)c2cc[n+]3[nH]cc(c4ccncc4)c3n2	A1IDE	5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1~{h}-pyrazolo[1,5-a]pyrimidine
Cn1cc(C)c(Nc2ccc3scc(c4ccncc4)c3n2)n1	A1IDF	~{n}-(1,4-dimethylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridin-5-amine
Fc1ccc(cc1)N(Cc2ccc(Cl)cc2)C(=O)C=C	A1IDG	~{n}-[(4-chlorophenyl)methyl]-~{n}-(4-fluorophenyl)prop-2-enamide
OC(=O)CCc1cn(CC(O)=O)nn1	A1IDH	3-[1-(2-oxidanylideneethyl)-1,2,3-triazol-4-yl]propanal
CN(CC#C)Cc1ccc(Cn2nnc3c(Sc4oc5ccccc5n4)ncnc23)cc1	A1IDI	~{n}-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-~{n}-methyl-prop-2-yn-1-amine
N[S](=O)(=O)c1c(F)c(F)c2c(N(CC[S]2(=O)=O)Cc3ccccc3)c1F	A1IDL	5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-4-(phenylmethyl)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide
Cc1cc(ccc1Cl)C(=O)NNC(=O)c2ccncc2	A1IDM	~{n}'-(4-chloranyl-3-methyl-phenyl)carbonylpyridine-4-carbohydrazide
N[S](=O)(=O)c1c(F)c(F)c2c(N(CC[S]2(=O)=O)CC3CCCCCCC3)c1F	A1IDN	4-(cyclooctylmethyl)-5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide
N[C@@H]1CC[C@H](C1)Oc2ccc(cc2)N(Cc3ccc(Cl)cc3)C(=O)C=C	A1IDO	~{n}-[4-[(1~{r},3~{r})-3-azanylcyclopentyl]oxyphenyl]-~{n}-[(4-chlorophenyl)methyl]prop-2-enamide
CCC(=O)N([C@@H](C)c1ccc(c(c1)C#N)C(F)(F)F)c2ccc(O[C@@H]3CC[C@@H](N)C3)cc2	A1IDP	~{n}-[4-[(1~{r},3~{r})-3-azanylcyclopentyl]oxyphenyl]-~{n}-[(1~{s})-1-[3-cyano-4-(trifluoromethyl)phenyl]ethyl]propanamide
CCc1cnccc1C(=O)Nc2cc(C)c3NC(=O)CCc3c2	A1IDQ	3-ethyl-~{n}-(8-methyl-2-oxidanylidene-3,4-dihydro-1~{h}-quinolin-6-yl)pyridine-4-carboxamide
CN(C)c1ccc2cc(oc2c1)C(=O)N[S](=O)(=O)c3ccccc3c4ccccc4	A1IDR	6-(dimethylamino)-~{n}-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide
COC[C@@H](N1C[C@H](NC1=O)C(F)(F)F)c2cnn3cc(nc3c2)[C@@H](NC(=O)\C(F)=C/C4CC4)C5CCC(F)(F)CC5	A1IDS	(~{e})-~{n}-[(~{s})-[4,4-bis(fluoranyl)cyclohexyl]-[7-[(1~{s})-2-methoxy-1-[(4~{s})-2-oxidanylidene-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide
CC(F)(F)c1oc(N[C@@H](C2CCC(F)(F)CC2)c3cn4ncc(cc4n3)[C@@H](C5CC5)N6C[C@H](NC6=O)C(F)(F)F)nn1	A1IDT	(4~{s})-1-[(~{r})-[2-[(~{s})-[4,4-bis(fluoranyl)cyclohexyl]-[[5-[1,1-bis(fluoranyl)ethyl]-1,3,4-oxadiazol-2-yl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropyl-methyl]-4-(trifluoromethyl)imidazolidin-2-one
Nc1ccc2cc(cc(O)c2c1)[S](=O)(=O)Nc3ccc4cc(cc(O)c4c3)[S](O)(=O)=O	A1IDU	6-[(6-azanyl-4-oxidanyl-naphthalen-2-yl)sulfonylamino]-4-oxidanyl-naphthalene-2-sulfonic acid
CC[S](=O)(=O)c1c(F)c(F)c(c(F)c1N[C@@H]2CCCCCCC\C=C/CC2)[S](N)(=O)=O	A1IDV	3-[[(1~{r},4~{z})-cyclododec-4-en-1-yl]amino]-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3oc4ccc(F)cc4c3	A1IDW	[[(2~{r},3~{s},5~{r})-5-[5-(5-fluoranyl-1-benzofuran-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
CC(C)C[C@H](N[C@@H](Cc1cncn1Cc2cc(F)cc(Cl)c2)C(O)=O)C(O)=O	A1IDX	(2~{s})-2-[[(2~{s})-3-[3-[(3-chloranyl-5-fluoranyl-phenyl)methyl]imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-pentanoic acid
CNCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	A1IDY	(2~{s})-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-(methylamino)propyl]amino]-2-azanyl-butanoic acid
O[C@H]1C[C@H](O[C@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3[se]ccc3	A1IDZ	[[(2~{r},3~{s},5~{r})-5-[2,4-bis(oxidanylidene)-5-selenophen-2-yl-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
CCC(=O)N1CCC[C@@H]1C#Cc2cnccc2c3[nH]c4CCNC(=O)c4c3Nc5cccc(F)c5OC	A1IE0	3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2r)-1-propanoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
O.O.O.O.N[C@@H](CCCCN=C\C=C(O[V](=O)O[C@H](\C=C\O)C(=[O--])O)\C(=[O--])O[V]=O)C=O	A1IE3	bis(maltolato)oxidovanadium(iv) 
O[V](O)(O)(O)(O)=O	A1IE4	pentakis(oxidanyl)-oxidanylidene-vanadium
Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)[C@]4(C)CCNC(=O)O4	A1IE5	2-cyclopropyl-6-methyl-~{n}-[3-[(6~{s})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide
NC(=O)c1cccc(CNc2nc(Nc3[nH]nc(c3)C4CCC4)c5occc5n2)c1	A1IE6	3-[[[4-[(3-cyclobutyl-1~{h}-pyrazol-5-yl)amino]furo[3,2-d]pyrimidin-2-yl]amino]methyl]benzamide
C1CC(C1)c2cc([nH]n2)Nc3nc(NCc4cccnc4)nc5ccsc35	A1IE7	~{n}4-(3-cyclobutyl-1~{h}-pyrazol-5-yl)-~{n}2-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine
C1CC(C1)c2cc([nH]n2)Nc3nc(NCc4cccnc4)nc5ccoc35	A1IE8	~{n}4-(3-cyclobutyl-1~{h}-pyrazol-5-yl)-~{n}2-(pyridin-3-ylmethyl)furo[3,2-d]pyrimidine-2,4-diamine
F[S](=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)cc1	A1IE9	4-[[6-(cyclohexylmethoxy)-7~{h}-purin-2-yl]amino]benzenesulfonyl fluoride
C[n+]1cnc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c12	A1IEA	n3-methyl adenosine-5'-monophosphate
[nH]1cnc2cnc3nccn3c12	A1IEC	n,2,3-etheno-2-aminopurine
NC(=O)c1cccc(n1)c2cc(on2)c3cc4cc[nH]c4nc3O[C@H]5CC[C@@H](O)CC5	A1IED	6-[5-[6-(4-oxidanylcyclohexyl)oxy-1~{h}-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazol-3-yl]pyridine-2-carboxamide
CC(C)(C)c1ccc(cc1)[S](=O)(=O)N2C[C@H]3C[C@H]4C[C@H](C4(C)C)[C@@]3(COC(=O)Nc5ccc(I)cc5)C2	A1IEE	((3as,4r,6r,7as)-2-((4-(tert-butyl)phenyl)sulfonyl)-5,5-dimethyloctahydro-3ah-4,6-methanoisoindol-3a-yl)methyl (4-iodophenyl)carbamate
CCN(Cc1ccncc1)c2cc(C)nc(n2)N3CCC[C@H]3CNC(N)=O	A1IEF	1-[[(2~{s})-1-[4-[ethyl(pyridin-4-ylmethyl)amino]-6-methyl-pyrimidin-2-yl]pyrrolidin-2-yl]methyl]urea
CNC(=O)[C@@H]1CCCN1c2nc(C)cc(n2)N(C)C[C@@H]3CC[S](=O)(=O)C3	A1IEG	(2s)-1-[4-[[(3s)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-n-methyl-pyrrolidine-2-carboxamide
CN1CCN(CC1)Cc2ccc(NCc3ccc(F)c(F)c3)cc2	A1IEH	~{n}-[[3,4-bis(fluoranyl)phenyl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
CN1CCN(CC1)Cc2ccc(NCc3ccc(F)cc3)cc2	A1IEI	~{n}-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
NCCc1c([nH]c2ccccc12)c3cccnc3	A1IEJ	2-(2-pyridin-3-yl-1~{h}-indol-3-yl)ethanamine
COC(=O)c1ccc(SCc2ccccc2)c(c1)[S](N)(=O)=O	A1IEL	methyl 4-(phenylmethylsulfanyl)-3-sulfamoyl-benzoate
COC(=O)c1ccc(SC)c(c1)[S](N)(=O)=O	A1IEM	methyl 4-methylsulfanyl-3-sulfamoyl-benzoate
COC(=O)c1ccc(SCCc2ccccc2)c(c1)[S](N)(=O)=O	A1IEN	methyl 4-(2-phenylethylsulfanyl)-3-sulfamoyl-benzoate
COC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O	A1IEO	methyl 4-chloranyl-3-sulfamoyl-benzoate
CCCCNC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O	A1IEP	~{n}-butyl-4-chloranyl-3-sulfamoyl-benzamide
O[C@@H](c1cn(nn1)c2ccccc2)c3cc(Cl)cc4cncn34	A1IER	(~{r})-(7-chloranylimidazo[1,5-a]pyridin-5-yl)-(1-phenyl-1,2,3-triazol-4-yl)methanol
COc1cc(ccc1O)[C@H]2Oc3c(O)cc(cc3[C@@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O	A1IET	(2~{r},3~{r})-2-[(2~{s},3~{r})-3-(hydroxymethyl)-2-(3-methoxy-4-oxidanyl-phenyl)-7-oxidanyl-2,3-dihydro-1-benzofuran-5-yl]-3,5,7-tris(oxidanyl)-2,3-dihydrochromen-4-one
CC(C)C[C@H](C(=O)N[C@@H](Cc1ccccn1)C(=O)Nc2ccc(Cl)c(Cl)c2)[P](O)(O)=O	A1IEU	[(2~{r})-1-[[(2~{s})-1-[(3,4-dichlorophenyl)amino]-1-oxidanylidene-3-pyridin-2-yl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid
C[C@H]1CCCN(C1)Cc2cc(c3NN(C(=O)[n]3c2)c4cccc(c4)[C@]5(C)CCNC(=O)C5)C(F)(F)F	A1IEV	8-[3-[(4~{r})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{s})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
C[C@H]1CCCN(C1)CC2=CN3C(=O)N(N=C3C(=C2)C(F)(F)F)c4cccc(c4)[C@@]5(C[C@@H](C)C5)c6nncn6C	A1IEW	8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{s})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
CC(C)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1)[P](O)(O)=O	A1IEX	[(2~{r})-1-[[(2~{s})-1-[(3,4-dichlorophenyl)amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid
Fc1cc(OCc2ccccc2)ccc1C(=O)Oc3cncc(Cl)c3	A1IEY	(5-chloranylpyridin-3-yl) 2-fluoranyl-4-phenylmethoxy-benzoate
COCC[C@H]1CNC(=O)c2c1[nH]c(c2Nc3cccc(Cl)c3OC)c4ccncc4F	A1IEZ	(7~{s})-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-(3-fluoranylpyridin-4-yl)-7-(2-methoxyethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CCOc1ccc(c(F)c1)C(=O)Oc2cncc(Cl)c2	A1IF1	(5-chloranylpyridin-3-yl) 4-ethoxy-2-fluoranyl-benzoate
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	A1IF2	25-oh-cholest-1,4-diene-3-one
CCc1ccc(cc1)c2nccn2c3ccc(C)c(Br)c3	A1IF3	1-(3-bromanyl-4-methyl-phenyl)-2-(4-ethylphenyl)imidazole
Cc1cccc(c1)c2nccn2c3ccc(C)c(Br)c3	A1IF4	1-(3-bromanyl-4-methyl-phenyl)-2-(3-methylphenyl)imidazole
Cc1ccccc1c2nccn2c3ccc(C=O)c(Br)c3	A1IF5	2-bromanyl-4-[2-(2-methylphenyl)imidazol-1-yl]benzaldehyde
C[C@H](O)[C@H](NC(C)=O)[C@@H]1O[C@](C[C@H](O)[C@@H]1NC(C)=O)(O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N)C(O)=O	A1IF6	(2~{r},4~{s},5~{s},6~{s})-5-acetamido-6-[(1~{s},2~{s})-1-acetamido-2-oxidanyl-propyl]-2-[[(2~{r},3~{s},4~{r},5~{r})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxane-2-carboxylic acid
OC(=O)CNC(=O)C1=C2N=CNN2C(=CC1=O)CCc3ccccc3	A1IF7	enarodustat
CCCC[C@H](NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=N)C(=O)N[C@@H](CC2CCCCC2)[C@]3(O)O[C@H](C)[C@H](NC[C@@]3(C)O)C=O	A1IF8	azanylidene-[2-[[(2s)-1-[(2s)-2-[[(2s)-1-[[(1s)-2-cyclohexyl-1-[(2r,3s,6r,7s)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]-4,4-bis(fluoranyl)pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]imino-azanium
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O	A1IF9	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate
CCCC[P](O)(=O)CCCN	A1IFA	cgp-36742
C[C@H]1CN(Cc2nnc(n12)c3sccn3)C(=O)c4cc(CC5=NNC(=O)c6ccccc56)ccc4F	A1IFB	4-[[4-fluoranyl-3-[[(5~{s})-5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5~{h}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{h}-phthalazin-1-one
C[C@@H]1CN(Cc2nnc(n12)c3sccn3)C(=O)c4cc(CC5=NNC(=O)c6ccccc56)ccc4F	A1IFC	4-[[4-fluoranyl-3-[[(5~{r})-5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5~{h}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{h}-phthalazin-1-one
NC[C@H](O)CC(O)=O	A1IFF	(r)-amino-3-hydroxybutanoic acid
NC[C@@H](O)CC(O)=O	A1IFH	(s)-amino-3-hydroxybutanoic acid
N[C@@H](Cc1c[n+](Cc2ccc3ccccc3c2)cn1Cc4ccc5ccccc5c4)C(O)=O	A1IFI	(2~{s})-2-azanyl-3-[1,3-bis(naphthalen-2-ylmethyl)imidazol-4-yl]propanal
C1CC1c2[nH]nc(Nc3nc(NCc4ccccc4)nc5ccoc35)c2	A1IFJ	~{n}4-(5-cyclopropyl-1~{h}-pyrazol-3-yl)-~{n}2-(phenylmethyl)furo[3,2-d]pyrimidine-2,4-diamine
COc1ccc(C[C@H](NC(=O)[C@H](COCc2ccccc2)NC(=O)CN3CCN(CC3)C(=O)OC(C)(C)C)C(=O)N[C@@H](CC4CCCCC4)[C@]5(O)O[C@H](C)[C@H](NC[C@@]5(C)O)C=O)cc1	A1IFK	tert-butyl 4-[2-[[(2s)-1-[[(2s)-1-[[(1s)-2-cyclohexyl-1-[(2r,3s,6r,7s)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]amino]-2-oxidanylidene-ethyl]piperazine-1-carboxylate
COc1ccc(C[C@H](NC(=O)[C@H](CCO)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@]4(O)O[C@H](C)[C@H](NC[C@@]4(C)O)C=O)cc1	A1IFL	(2s)-n-[(2s)-1-[[(1s)-2-cyclohexyl-1-[(2r,3s,6r,7s)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide
CC(C)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)Nc1ccc(cc1)C(=O)C(F)(F)F)[P](O)(O)=O	A1IFN	[(2~{r})-4-methyl-1-[[(2~{s})-3-methyl-1-oxidanylidene-1-[[4-[2,2,2-tris(fluoranyl)ethanoyl]phenyl]amino]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]phosphonic acid
NC(=O)c1cccc(CNc2nc(Nc3[nH]nc(c3)C4CC4)c5sccc5n2)c1	A1IFO	3-[[[4-[(3-cyclopropyl-1~{h}-pyrazol-5-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]methyl]benzamide
CC1(C)[C@@H](O)Cc2n(c3ccc(O)cc3)c(Nc4ccc(O)cc4)c5c(ccc1c25)C(O)=O	A1IFQ	(7~{s})-1-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)amino]-6,6-dimethyl-7-oxidanyl-7,8-dihydrobenzo[cd]indole-3-carboxylic acid
C[C@@H](c1[nH]cnc1)c2cccc(C)c2C	A1IFR	5-[(1~{r})-1-(2,3-dimethylphenyl)ethyl]-1~{h}-imidazole
CNC(=O)[C@@H]1CCCN1c2nc(C)cc(n2)N(C)C[C@H]3CC[S](=O)(=O)C3	A1IFS	(2s)-1-[4-[[(3r)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-n-methyl-pyrrolidine-2-carboxamide
C\C1=C2\N\C(=C/C3=NC(=C(C)\C4=N[C@H]([C@H](CC(O)=O)[C@@]4(C)CCC(O)=O)[C@]5(C)N=C1[C@@H](CCC(O)=O)[C@]5(C)CC(N)=O)/[C@@H](CCC(O)=O)C3(C)C)[C@@H](CCC(O)=O)[C@]2(C)CC(N)=O	A1IFT	hydrogenobyrinic acid a,c-diamide
C[C@H](CCCC(C)(C)O[P](O)(O)=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C	A1IFV	[(6~{r})-6-[(8~{s},9~{r},10~{r},13~{r},14~{r},17~{s})-10,13-dimethyl-3-oxidanylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptan-2-yl] dihydrogen phosphate
NC[C@H](CCC[B](O)(O)O)[C@H](N)C(O)=O	A1IFX	[(4~{s},5~{s})-4-(aminomethyl)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]-$l^{3}-oxidanyl-bis(oxidanyl)boron
CC(C)C[C@H](C(=O)Nc1cnc(nc1)c2ccc(OC(C)C)cc2)[P](O)(O)=O	A1IFY	[(2~{r})-4-methyl-1-oxidanylidene-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid
CC(C)C[C@H](C(=O)Nc1ccc(N[S](=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)[P](O)(O)=O	A1IFZ	[(2~{r})-1-[[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid
CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCCNC(=O)c5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C)(=O)=O	A1IG0	n-(3-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)propyl)-2-oxo-2,3-dihydrobenzo[d]oxazole-6-carboxamide
CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCC#N)C5CCN(CC5)[S](C)(=O)=O	A1IG1	3-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)propanenitrile
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C@]67[C@H](C[C@@H](O)N7c2cc1C)c8ccc(F)cc8	A1IG2	bomedemstat fad adduct
O=C1CO[C@H]2CCN(C[C@H]2N1)C(=O)N3CCC(CC3)C(c4ccccc4)c5ccccc5	A1IG3	(4ar,8as)-6-[4-(diphenylmethyl)piperidin-1-yl]carbonyl-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
C\C=C\C	A1IG4	(e)-but-2-ene
CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCC(=O)Nc5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C)(=O)=O	A1IG5	3-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)-n-(2-oxo-2,3-dihydrobenzo[d]oxazol-6-yl)propenamide
CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)c(F)cc1N5CCC[C@@H](C5)NC	A1IG6	~{n}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluoranyl-2-[(3~{s})-3-(methylamino)piperidin-1-yl]phenyl]propanamide
C[C@H]1CCC(=O)N1	A1IG7	(5~{s})-5-methylpyrrolidin-2-one
CN1[C@H]2CS[C@@H]1[C@@H]3CSC(=N3)c4ccccc4O[Fe+3]OC2=O	A1IG8	pyochelin fe(iii) isomer
Cc1c(CSc2[nH]c3ccccc3n2)nccc1OCC(F)(F)F	A1IGA	lansoprazole sulfide
CCCCCNC(=O)[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@H](O)CCC[NH+]12	A1IGB	amide modified swainsonine-configured alkyl indolizidine
CCCCCCC[C@H]1[C@@H](O)[C@@H](O)[C@H]2[C@H](O)CCCN12	A1IGC	swainsonine-configured alkyl indolizidine
[O-][N+](=O)c1ccc(I)c(c1)[N+]([O-])=O	A1IGD	2,4-dinitroiodobenzene
COc1cc(ccn1)N2CC[C@@]3(O)C(=O)c4cc(C)c(C)cc4N=C23	A1IGE	(3~{a}~{s})-1-(2-methoxypyridin-4-yl)-6,7-dimethyl-3~{a}-oxidanyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
Cc1ccc(cc1)c2nccn2c3ccc(C)c(Br)c3	A1IGF	1-(3-bromanyl-4-methyl-phenyl)-2-(4-methylphenyl)imidazole
Cc1ccc(cc1Br)n2c3ccccc3nc2c4ccc(OCCO)cc4	A1IGH	2-[4-[1-(3-bromanyl-4-methyl-phenyl)benzimidazol-2-yl]phenoxy]ethanol
CN(C)C(=O)c1cccc(O)c1	A1IGI	n,n-dimethyl-3-oxidanyl-benzamide
C1CCc2nncn2C1	A1IGJ	5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CNC(=O)c1ccccc1	A1IGK	n-methylbenzamide
O=C1N[C@@H](CO1)c2ccccc2	A1IGL	(4r)-4-phenyl-1,3-oxazolidin-2-one
Cn1cccc1C(N)=O	A1IGM	1-methylpyrrole-2-carboxamide
CN(Cc1ccccc1)C(N)=O	A1IGN	1-methyl-1-(phenylmethyl)urea
NC(=O)c1sccc1c2ccccc2	A1IGO	3-phenylthiophene-2-carboxamide
OC1CN(C1)C(=O)c2ccccc2	A1IGP	(3-oxidanylazetidin-1-yl)-phenyl-methanone
O=[S]1(=O)C[C@@H](CN1)c2ccccc2	A1IGQ	(4r)-4-phenyl-1,2-thiazolidine 1,1-dioxide
NC(=O)c1c[nH]c2ccccc12	A1IGR	1h-indole-3-carboxamide
O=C1C[C@@H](CN1)c2ccncc2	A1IGS	(4r)-4-pyridin-4-ylpyrrolidin-2-one
O=C1C[C@H](CN1)c2ccncc2	A1IGT	(4s)-4-pyridin-4-ylpyrrolidin-2-one
C[C@@H](CC(=C)CCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)C[C@H](O)C/3=C	A1IGV	(1~{r},3~{s},5~{z})-5-[(2~{e})-2-[(1~{r},3~{a}~{s},7~{a}~{r})-7~{a}-methyl-1-[(2~{s})-7-methyl-4-methylidene-7-oxidanyl-octan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4ccc(N=Nc5ccccc5)c(OC(F)(F)F)c4)nc12	A1IGW	(e)-7-(4-chlorobenzyl)-1-(3-hydroxypropyl)-3-methyl-8-(4-(phenyldiazenyl)-3-(trifluoromethoxy)phenoxy)-3,7-dihydro-1h-purine-2,6-dione
Cc1nnc2ccc(NCCc3ccccc3)nn12	A1IGX	3-methyl-~{n}-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4ccc(N=Nc5ccccc5)c(OC(F)(F)F)c4)nc12	A1IGY	(z)-7-(4-chlorobenzyl)-1-(3-hydroxypropyl)-3-methyl-8-(4-(phenyldiazenyl)-3-(trifluoromethoxy)phenoxy)-3,7-dihydro-1h-purine-2,6-dione
CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCNC(=O)c5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C)(=O)=O	A1IGZ	n-(2-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)ethyl)-2-oxo-2,3-dihydrobenzo[d]oxazole-6-carboxamide
Fc1cc(ccc1Cl)N2C(=O)CCCC23CCN(CC3)C(=O)\C=C\c4ccccc4	A1IH0	1-(4-chloranyl-3-fluoranyl-phenyl)-9-[(~{e})-3-phenylprop-2-enoyl]-1,9-diazaspiro[5.5]undecan-2-one
Oc1ccc(cc1)[S](=O)(=O)Nc2sc3c(Cl)ccc(O)c3n2	A1IH1	n-(7-chloro-4-hydroxybenzo[d]thiazol-2-yl)-4-hydroxybenzenesulfonamide
OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc3O[C@@H]([C@@H](Oc3c2)c4ccc(O)c(O)c4)C(O)=O	A1IH2	salvianolic acid p
C[S](=O)(=O)c1ncc(I)cn1	A1IH3	5-iodanyl-2-methylsulfonyl-pyrimidine
C[C@@H]1O[C@H](NC(=O)c2ccc3[nH]ccc3c2)[C@@H](O)[C@H](O)[C@@H]1O	A1IH4	beta-l-fucopyranosyl-1h-indole-6-carboxamide
OCc1ccc(CC(O)=O)cc1	A1IH7	2-[4-(hydroxymethyl)phenyl]ethanoic acid
OC[C@@H]1CC[C@@H](CO)CC1	A1IH8	[4-(hydroxymethyl)cyclohexyl]methanol
CN(C)Cc1ncccc1O	A1IH9	2-[(dimethylamino)methyl]pyridin-3-ol
Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCNC(=O)COCCOCCNC(=O)CC56CC7CC(CC(C7)C5)C6)nc3c2	A1IHA	2-(1-adamantyl)-~{n}-[2-[2-[2-oxidanylidene-2-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptylamino]ethoxy]ethoxy]ethyl]ethanamide
Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCNC(=O)CC56CC7CC(CC(C7)C5)C6)nc3c2	A1IHB	2-(1-adamantyl)-~{n}-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]ethanamide
CCC(=O)N1CC[C@@H](C1)Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC	A1IHC	1-[(3~{s})-3-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-yl]oxypyrrolidin-1-yl]propan-1-one
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O[C@@H]4CCN(C4)C(=O)C=C	A1IHD	1-[(3~{r})-3-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
Cn1c(CO[C@H]2[C@@H](O)[C@@H](CO)O[C@H](Sc3ccc(Cl)c(Cl)c3)[C@@H]2OCC#C)nc4ccc(cc14)C(O)=O	A1IHE	2-[[(2~{r},3~{r},4~{s},5~{s},6~{r})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-5-oxidanyl-3-prop-2-ynoxy-oxan-4-yl]oxymethyl]-3-methyl-benzimidazole-5-carboxylic acid
N[C@@H](Cc1ccc2Sc3ccccc3C(=O)c2c1)C(O)=O	A1IHG	(s)-2-amino-3-(9-oxo-9h-thioxanthen-2-yl)propanoic acid
O=C(NCc1ccc(Oc2ccccc2)cc1)c3cnc4ccccn34	A1IHH	~{n}-[(4-phenoxyphenyl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
NCCCCCCCCO	A1IHI	8-azanyloctan-1-ol
COc1nc(cnc1C(=O)[C@H]2C[C@@H]2C(O)=O)N(CC(C)(C)F)c3cc(Cl)c(F)cc3F	A1IHJ	(1~{s},2~{s})-2-[5-[[5-chloranyl-2,4-bis(fluoranyl)phenyl]-(2-fluoranyl-2-methyl-propyl)amino]-3-methoxy-pyrazin-2-yl]carbonylcyclopropane-1-carboxylic acid
Nc1ccc(Cc2ccc(N)cc2)cc1	A1IHK	4-[(4-aminophenyl)methyl]aniline
CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]4(C[C@H](O)[C@H](N)[C@@H](O4)[C@H](O)[C@H](O)CO[C@@]5(C[C@@H](O)[C@H](N)[C@H](O5)[C@H](O)[C@@H](O)CO)C(O)=O)C(O)=O)[C@@H]2O)[C@H](O)[C@H]1O)C(O)C=CCCCCCCCCCCCCC	A1IHM	(2~{r},4~{r},5~{s},6~{s})-2-[(2~{r},3~{r})-3-[(2~{r},3~{s},4~{s},6~{s})-6-[(2~{s},3~{s},4~{r},5~{s},6~{s})-3-[(2~{r},3~{r},4~{r},5~{s},6~{r})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[(2~{r},3~{r},4~{r},5~{r},6~{s})-2-(hydroxymethyl)-6-[2-(octadecanoylamino)-3-oxidanyl-octadec-4-enoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-5-oxidanyl-oxan-4-yl]oxy-3-azanyl-6-carboxy-4-oxidanyl-oxan-2-yl]-2,3-bis(oxidanyl)propoxy]-5-azanyl-4-oxidanyl-6-[(1~{r},2~{s})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]6(C[C@H](O)[C@H](NC(C)=O)[C@H](O6)[C@@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)C(O)C=CCCCCCCCCCCCCC	A1IHN	(2~{s},4~{s},5~{r},6~{s})-5-acetamido-2-[(2~{r},3~{r},4~{r},5~{s},6~{r})-2-[(2~{r},3~{r},4~{s},5~{r},6~{s})-2-[(2~{r},3~{s},4~{r},5~{r},6~{r})-4-[(2~{s},4~{s},5~{s},6~{s})-5-acetamido-2-carboxy-4-oxidanyl-6-[(1~{s},2~{r})-1,2,3-tris(oxidanyl)propyl]oxan-2-yl]oxy-6-[(2~{r},3~{s},4~{r},5~{r},6~{r})-6-[2-(docosanoylamino)-3-oxidanyl-octadec-4-enoxy]-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-2-(hydroxymethyl)-5-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-(2-oxidanylidenepropyl)oxan-4-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1~{r},2~{r})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
Fc1ccc(cc1F)N2C(=O)CCCC23CCN(CC3)c4cc(OCC(F)(F)F)ncn4	A1IHO	1-[3,4-bis(fluoranyl)phenyl]-9-[6-[2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
OC(=O)COc1ccc(Cl)cc1	A1IHP	2-(4-chloranylphenoxy)ethanoic acid
Clc1cccc(C[C@H](NC(=O)CS[B]2345[B]678[B]9%10%11[B]6%12%13[B]27%14[B]%12%15%16[B]3%14%17[B]4%18%19[B]589[B]%10%18%20[C+]%11%13%15[C+]%16%17%19%20)C(=O)NC%21(CC%21)C=N)c1	A1IHQ	carborane inhibitor
COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CCN)NC(=O)C(C)(C)CNC2=O)[C@H](C)[C@H]3O[C@@H]3c4ccccc4)cc1Cl	A1IHR	cryptophycin-ud[dab]
O=C1CCCC2(CCN(CC2)c3cnc4ccccc4n3)N1Cc5ccccc5	A1IHS	1-(phenylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one
Cc1cncc(c1)C(=O)N2C[C@@H]3CC[C@H](C2)N3[C@@H](c4cccc(F)c4)c5cn(CCc6cscc6)nn5	A1IHT	[(1~{s},5~{r})-8-[(~{s})-(3-fluorophenyl)-[1-(2-thiophen-3-ylethyl)-1,2,3-triazol-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(5-methylpyridin-3-yl)methanone
Cn1ncc(Br)c1N	A1IHU	4-bromanyl-2-methyl-pyrazol-3-amine
Cc1cncc(c1)C(=O)N2C[C@@H]3CC[C@H](C2)N3[C@H](c4cccc(F)c4)c5cn(CCc6cscc6)nn5	A1IHV	[(1~{s},5~{r})-8-[(~{r})-(3-fluorophenyl)-[1-(2-thiophen-3-ylethyl)-1,2,3-triazol-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(5-methylpyridin-3-yl)methanone
C[C@H]1O[Ru]2(O)O[C@@H](C)O[Ru](O)(O1)N(CN2c3ccc(cc3)C#N)c4ccc(cc4)C#N	A1IHW	4-[11-(4-cyanophenyl)-1,5-bis($l^{1}-oxidanyl)-3,7-dimethyl-2,4,6,8-tetraoxa-9,11-diaza-1$l^{5},5$l^{5}-diruthenatricyclo[3.3.3.0^{1,5}]undecan-9-yl]benzenecarbonitrile
CSc1nccnn1	A1IHX	3-methylsulfanyl-1,2,4-triazine
NC(=N)c1cccnc1S	A1IHZ	2-sulfanylpyridine-3-carboximidamide
O[b]1occ2cc(F)ccc12	A1II0	3-fluoranyl-7-oxidanyl-8-oxa-7$l^{4}-borabicyclo[4.3.0]nona-1(9),2,4,6-tetraene
CCc1nc(C#N)c(Cl)nc1Cl	A1II1	3,5-bis(chloranyl)-6-ethyl-pyrazine-2-carbonitrile
Nc1ccc(CNCc2cncc(Br)c2)cc1	A1II2	4-[[(5-bromanylpyridin-3-yl)methylamino]methyl]aniline
OCc1cccc(NCc2cncc(Br)c2)c1	A1II3	[3-[(5-bromanylpyridin-3-yl)methylamino]phenyl]methanol
Cc1nc(cnc1Cl)C#N	A1II4	5-chloranyl-6-methyl-pyrazine-2-carbonitrile
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)n6cnc7c(N)ncnc67)n8cnc9c(N)ncnc89)[C@@H](O)[C@H]3O	A1II9	adenosine-5'-[(beta,gamma)-imido]triphosphate-adenosine-monophosphate-adenosine-monophosphate
CNCC[C@H](O)c1sccc1	A1IIA	(1s)-3-(methylamino)-1-thiophen-2-yl-propan-1-ol
COC(=O)c1[nH]cnc1	A1IIB	methyl 1h-imidazole-5-carboxylate
Oc1cccc2nccnc12	A1IIC	quinoxalin-5-ol
N[C@@H](Cc1ccc(S)cc1)C(O)=O	A1IID	4-mercaptophenyl-alanine
CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4ccc(N=Nc5ccccc5)c(Cl)c4)nc12	A1IIE	8-[3-chloranyl-4-[(~{e})-phenyldiazenyl]phenoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione
CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4ccc(N=Nc5ccccc5)c(Cl)c4)nc12	A1IIF	8-[3-chloranyl-4-[(~{z})-phenyldiazenyl]phenoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione
N[C@@H](CC(O)=O)c1sccc1	A1IIG	(3~{s})-3-azanyl-3-thiophen-2-yl-propanoic acid
CC1=CC(=[N+]2C1=Cc3ccc(CCC(=O)NCCOc4ccccc4CC5CC6(C5)CN(C6)C(=O)N7CC8(COC(=O)N8)C7)n3[B-]2(F)F)C	A1IIH	3-[2,2-bis(fluoranyl)-10,12-dimethyl-1$l^{4},3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-4-yl]-~{n}-[2-[2-[[2-[(6-oxidanylidene-7-oxa-2,5-diazaspiro[3.4]octan-2-yl)carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]ethyl]propanamide
C[C@@H](n1cc(nn1)c2cncc(c2)N(C)C)N3C=CC(=CC3=O)N4CCC[C@H](C4)NCC5CC5	A1III	4-[(3~{r})-3-(cyclopropylmethylamino)piperidin-1-yl]-1-[(1~{r})-1-[4-[5-(dimethylamino)pyridin-3-yl]-1,2,3-triazol-1-yl]ethyl]pyridin-2-one
COc1cncc(c1)c2cn(nn2)[C@H](C)N3C=CC(=CC3=O)N4CCC[C@H](C4)NCC5CCC5	A1IIK	4-[(3~{r})-3-(cyclobutylmethylamino)piperidin-1-yl]-1-[(1~{r})-1-[4-(5-methoxypyridin-3-yl)-1,2,3-triazol-1-yl]ethyl]pyridin-2-one
C[C@H](CCC=C(C)C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	A1IIL	(8~{r},9~{s},10~{r},13~{r},14~{r},17~{s})-10,13-dimethyl-17-[(2~{r})-6-methylhept-5-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
C[C@@H](n1cc(nn1)c2cncc(n2)N3CCCC3)N4C=CC(=CC4=O)N5CCC[C@H](C5)NCC6CC6	A1IIM	4-[(3~{r})-3-(cyclopropylmethylamino)piperidin-1-yl]-1-[(1~{r})-1-[4-(6-pyrrolidin-1-ylpyrazin-2-yl)-1,2,3-triazol-1-yl]ethyl]pyridin-2-one
NCC1=CC(=O)NO1	A1IIN	muscimol
Clc1cnc(cn1)C#N	A1IIO	5-chloranylpyrazine-2-carbonitrile
CCc1c(C)nn(C)c1N	A1IIQ	4-ethyl-2,5-dimethyl-pyrazol-3-amine
O=C(N1CCNCC1)c2occc2	A1IIR	furan-2-yl(piperazin-1-yl)methanone
CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O[P](O)(O)=O)OC(=O)CCCCCCC	A1IIT	[(2r)-2-octanoyloxy-3-[oxidanyl-[(1s,2r,3s,4r,5r,6r)-2,4,5-tris(oxidanyl)-3,6-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate
Oc1ccc2cc1C(=O)N(CCCCCN3C(=N[S]2(=O)=O)Sc4c(Cl)ccc(O)c34)C5CCNCC5	A1IIU	(3z)-7-chloro-10,21-dihydroxy-2,2-dioxo-18-(4-piperidyl)-2-lambda-6,5-dithia-3,12,18-triazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one
Clc1ccc(/C(Cl)=C/n2cncn2)c(Cl)c1	A1IIV	1-[(~{z})-2-chloranyl-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole
OC[C@H]1O[C@H](OCCCl)[C@H]([C@@H](O)[C@@H]1O)n2cc(CN=C3NCCN3)nn2	A1IIW	(2~{r},3~{s},4~{r},5~{s},6~{s})-6-(2-chloroethyloxy)-2-(hydroxymethyl)-5-[4-[(imidazolidin-2-ylideneamino)methyl]-1,2,3-triazol-1-yl]oxane-3,4-diol
CN1C(=O)N(C)c2nc(N3CCN(CC3)C(N)=O)n(Cc4oc(nn4)c5ccc(Cl)c(Cl)c5)c2C1=O	A1IIY	4-[7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]piperazine-1-carboxamide
CCCNC(=O)[C@H](CNC(=O)CN1C=C(C(N)=O)C(=O)NC1=O)NC(=O)CCc2onc(n2)c3cccnc3	A1IIZ	2,4-bis(oxidanylidene)-1-[2-oxidanylidene-2-[[(2s)-3-oxidanylidene-3-(propylamino)-2-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propyl]amino]ethyl]pyrimidine-5-carboxamide
CN1C(=O)N(C)c2cc(ccc12)N3C=C(C(O)=O)C(=O)N(Cc4cccc(c4C)C(F)(F)F)C3=O	A1IJ0	1-(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)pyrimidine-5-carboxylic acid
C[C@H](n1nc(c2cc(O)cc(F)c2)c3c(N)ncnc13)C4=C(C5=CCN(C)CC5)c6ccccc6C(=O)O4	A1IJ1	3-[(1s)-1-[4-azanyl-3-(3-fluoranyl-5-oxidanyl-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-methyl-3,6-dihydro-2h-pyridin-4-yl)isochromen-1-one
CN1C(=O)Oc2cc(ccc12)N3C=C(C(O)=O)C(=O)N([C@H]4CCc5c4cccc5C(F)(F)F)C3=O	A1IJ2	1-(3-methyl-2-oxidanylidene-1,3-benzoxazol-6-yl)-2,4-bis(oxidanylidene)-3-[(1r)-4-(trifluoromethyl)-2,3-dihydro-1h-inden-1-yl]pyrimidine-5-carboxylic acid
Cc1c(CN2C(=O)N(C=C(C(O)=O)C2=O)c3ccc(cc3)N4CCNC4=O)cccc1C(F)(F)F	A1IJ3	3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)-1-[4-(2-oxidanylideneimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid
NCc1cccc(OCCCCNC(O)=O)c1	A1IJ4	4-[3-(aminomethyl)phenoxy]butylcarbamic acid
C[C@H](n1nc(c2cncc(O)c2)c3c(N)ncnc13)C4=C(c5cccc(CN6CCN(C)CC6)c5)c7ccccc7C(=O)O4	A1IJ5	3-[(1s)-1-[4-azanyl-3-(5-oxidanylpyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]isochromen-1-one
C[C@H](Nc1ccc(cc1C2CC2)C#N)C(=O)NC(N)=O	A1IJ6	(2s)-n-aminocarbonyl-2-[(4-cyano-6-cyclopropyl-cyclohexa-1,2,3,5-tetraen-1-yl)amino]propanamide
COCC1(CC1)NC(=O)N[C@H]2CCN(C2)c3cc(O[C@@H](C)[C@@H]4CCCN4C)nc(n3)c5noc(n5)[C@@]6(C)CCCc7sc(N)c(C#N)c67	A1IJ7	1-[(3s)-1-[2-[5-[(4s)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5h-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1s)-1-[(2s)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea
CCn1nc(Cl)c2Cc3cn(C)nc3c4ccc(F)cc4[C@@H](C)Oc5cc(cnc5N)c12	A1IJ8	nvl-655
Oc1ccccc1[C@@H](NC(=O)c2csc3ccccc23)[P](O)(O)=O	A1IJ9	[(s)-(1-benzothiophen-3-ylcarbonylamino)-(2-hydroxyphenyl)methyl]phosphonic acid
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)n5cnc6c(N)ncnc56	A1IJB	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [(2~{s},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-2-(methylsulfanylmethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate
CC(C)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NCC(C)=O	A1IJC	(2~{s})-4-methyl-~{n}-(2-oxidanylidenepropyl)-2-[[(1~{s})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
COc1cc2NC(=C(C(=O)c2cc1Cl)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)C	A1IJD	6-chloranyl-7-methoxy-2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-1~{h}-quinolin-4-one
N[C@@H](CCC(O)=O)C1=N[C@H](C=C2C=CC(=O)C=C2)C(=O)N1CC(O)=O	A1IJE	(4~{s})-4-azanyl-4-[1-(2-hydroxy-2-oxoethyl)-5-oxidanylidene-4-[(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)methyl]-4~{h}-imidazol-2-yl]butanoic acid
NCC1=NC(=C\c2ccc(O)c(N)c2)/C(=O)N1CC(O)=O	A1IJF	2-[(4z)-2-(aminomethyl)-4-[(3-azanyl-4-oxidanyl-phenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@@H]4CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[C@H]5O[C@H]6NC7=C(N[C@H]6C8=C5S[W]9(SC4=C3S9)S8)C(=O)NC(=N7)N)C(=O)N1	A1IJH	tungstopterin cofactor
CN1CCC(CC1)n2nc(c3ccc(OC(C)(C)C)cc3)c4c(N)ncnc24	A1IJI	1-(1-methylpiperidin-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccn1)C(=O)Nc2ccc(Cl)c(Cl)c2)[P](O)(O)=O	A1IJJ	[(2~{s})-1-[[(2~{s})-1-[(3,4-dichlorophenyl)amino]-1-oxidanylidene-3-pyridin-2-yl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid
C[C@@H](O)COCCCNC(=O)c1ccc(C(O)=O)c(c1)c2c3C=CC(=O)Cc3[oH]c4CC(=O)C=Cc24	A1IJK	2-[3,6-bis(oxidanylidene)-4,5-dihydroxanthen-9-yl]-4-[3-[(2r)-2-oxidanylpropoxy]propylcarbamoyl]benzoic acid
Cn1ccc(n1)[C@@H](CO)NC(=O)c2ccc3n(c4ccc(cc4)C(F)(F)F)c5nn(C)cc5c3c2	A1IJL	2-methyl-~{n}-[(1~{s})-1-(1-methylpyrazol-3-yl)-2-oxidanyl-ethyl]-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CNC(=O)COc1ccc(cc1)[C@H]2CCC(=O)NC2=O	A1IJM	2-[4-[(3~{r})-2,6-bis(oxidanylidene)piperidin-3-yl]phenoxy]-~{n}-methyl-ethanamide
COc1ccc(cc1)N2C=C(C(O)=O)C(=O)N(Cc3cccc(c3C)C(F)(F)F)C2=O	A1IJO	1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)pyrimidine-5-carboxylic acid
Nc1ccc(CCc2ccccc2)c3ccc(nc13)C(O)=O	A1IJP	8-azanyl-5-(2-phenylethyl)quinoline-2-carbaldehyde
Nc1cccc2ccc(nc12)C(O)=O	A1IJQ	8-azanylquinoline-2-carboxylic acid
NCCOCCOCCNC(=O)[C@H](C/C=C/CNC(=O)c1csc(n1)c2ccccc2O)NC(=O)c3csc(n3)c4ccccc4O	A1IJR	~{n}-[(~{e},5~{s})-6-[2-[2-(2-azanylethoxy)ethoxy]ethylamino]-5-[[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]carbonylamino]-6-oxidanylidene-hex-2-enyl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide
COC(=O)C[C@H]1N(C)C(=O)c2ncccc12	A1IJS	methyl 2-[(5~{r})-6-methyl-7-oxidanylidene-5~{h}-pyrrolo[3,4-b]pyridin-5-yl]ethanoate
CN1Cc2cccnc2C1=O	A1IJT	6-methyl-5~{h}-pyrrolo[3,4-b]pyridin-7-one
COc1ccc(cc1OC)N2N=C(C(O)=O)C(=O)N(Cc3cccc(c3)C(F)(F)F)C2=O	A1IJV	2-(3,4-dimethoxyphenyl)-3,5-bis(oxidanylidene)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxylic acid
C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)c2ccc(N)cc2)C(O)=O)C(=O)N3CCC[C@H]3C(O)=O	A1IJW	(2s)-1-[(2s)-2-[[(1s)-1-[(2s)-1-(4-aminophenyl)carbonylpyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)[C@@H](N)CCC(O)=O)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O	A1IJX	(2s)-1-[(2s)-2-[[(1s)-1-[(2s)-1-[(2s)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)c2ccc(cc2)C(O)=O)C(O)=O)C(=O)N3CCC[C@H]3C(O)=O	A1IJY	(2s)-1-[(2s)-2-[[(1s)-1-[(2s)-1-(4-carboxyphenyl)carbonylpyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)[C@@H](N)Cc2ccccc2)C(O)=O)C(=O)N3CCC[C@H]3C(O)=O	A1IJZ	(2s)-1-[(2s)-2-[[(1s)-1-[(2s)-1-[(2s)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
O[C@@H](COc1ccc(I)cc1)\C=C\[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C\C=C/CCCC(O)=O	A1IK0	(~{z})-7-[(1~{s},2~{r},3~{r},4~{r})-3-[(~{e},3~{r})-4-(4-iodanylphenoxy)-3-oxidanyl-but-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
Clc1cccc2[C@H](CCOc12)NC(=O)Nc3ccn(n3)c4ccccc4	A1IK1	1-[(4s)-8-chloranyl-3,4-dihydro-2h-chromen-4-yl]-3-(1-phenylpyrazol-3-yl)urea
COc1ccc(cc1)c2csc(n2)C(=O)NOCCCCCC(=O)NO	A1IK2	4-(4-methoxyphenyl)-~{n}-[6-(oxidanylamino)-6-oxidanylidene-hexoxy]-1,3-thiazole-2-carboxamide
Oc1ccc(CNc2ncc3cc2C(=O)N(CCCCCN4C(=[SH]c5c(Cl)ccc(O)c45)N[S]3(=O)=O)[C@@H]6CC[C@@]7(CCCN7)CC6)cc1	A1IK3	12-(1-aza-5-azanidaspiro[4.5]decan-8-yl)-18-[(1-chloro-3-hydroxy-1,2,3-benzothiadiazol-5-yl)-lambda4-sulfanylidene]-4-hydroxy-3,3-dioxo-3lambda6-thia-1,4,12,17-tetraza-2lambda6-thia-6,10,19-triaza-3
NCCN[C@@H]1CC[C@@H](CC1)Nc2ncc3cc2C(=O)N(CCCCCN4[C@@H](N[S]3(=O)=O)[S@@+]5C6=C(Cl)CC=C(O)[C@@]456)[C@@H]7CC[C@H](N)CC7	A1IK5	(3z)-18-(4-aminocyclohexyl)-21-[[4-(2-aminoethylamino)cyclohexyl]amino]-7-chloro-10-hydroxy-2,2-dioxo-2lambda6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one
CCOC(=O)c1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1	A1IK6	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(3-ethoxycarbonylphenyl)methoxy]benzoic acid
Oc1cccc(c1)[S](=O)(=O)Nc2sc3c(Cl)cccc3n2	A1IK7	n-(7-chloro-1,3-benzothiazol-2-yl)-3-hydroxy-benzenesulfonamide
N[C@H]1CC[C@H](CC1)N2CCCCCN3C(=N[S](=O)(=O)c4cnc(N[C@H]5CCNC5)c(c4)C2=O)Sc6c(Cl)ccc(O)c36	A1IK8	(3z)-18-(4-aminocyclohexyl)-7-chloro-10-hydroxy-2,2-dioxo-21-[[(3s)-pyrrolidin-3-yl]amino]-2-lambda-6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one
CC[n+]1c(N[S](=O)(=O)c2ccc(O)c(c2)C(=O)N(CCO)C3CCNCC3)sc4c(Cl)ccc(O)c14	A1IK9	5-[(7-chloranyl-3-ethyl-4-oxidanyl-1,3-benzothiazol-2-yl)sulfamoyl]-~{n}-(2-hydroxyethyl)-2-oxidanyl-~{n}-piperidin-4-yl-benzamide
Oc1ccccc1[C@@H](NC(=O)c2sc3ccccc3c2)[P](O)(O)=O	A1IKA	[(s)-(1-benzothiophen-2-ylcarbonylamino)-(2-hydroxyphenyl)methyl]phosphonic acid
ONC(=O)CCCCCCCNc1nc2cc(ccc2c3cnccc13)C(O)=O	A1IKB	5-[[8-(oxidanylamino)-8-oxidanylidene-octyl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CN(C)CCNc1cc(c2ccncc2)c(nn1)c3ccc4ccccc4c3	A1IKC	n',n'-dimethyl-n-(6-naphthalen-2-yl-5-pyridin-4-yl-pyridazin-3-yl)ethane-1,2-diamine
CN(C)CCNc1cc(c2ccncc2)c(nn1)c3cccc4ccccc34	A1IKD	n',n'-dimethyl-n-(6-naphthalen-1-yl-5-pyridin-4-yl-pyridazin-3-yl)ethane-1,2-diamine
C[C@H](Oc1ccccc1N)C(O)=O	A1IKE	(2~{s})-2-(2-azanylphenoxy)propanoic acid
CCCOc1cccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4cccc(c4)C(=O)NCCOCCOCCNC(C)=O)c1	A1IKF	n-(2-(2-(2-acetamidoethoxy)ethoxy)ethyl)-3-(n-(1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)-2,3-dihydro-1h-benzo[d]imidazol-5-yl)sulfamoyl)benzamide
CC1=NC2=C(COCC2)C(=O)[C@@H]1c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3	A1IKG	2-methyl-3-(4-(4-(trifluoromethoxy)phenoxy)phenyl)-1,5,7,8-tetrahydro-4h-pyrano[4,3-b]pyridin-4-one
CN(C)[S](=O)(=O)c1ccc(N2CCCC2)c(c1)C(=O)N3CCN(CC3)c4cccc(C)c4C	A1IKH	3-[4-(2,3-dimethylphenyl)piperazin-1-yl]carbonyl-n,n-dimethyl-4-pyrrolidin-1-yl-benzenesulfonamide
COc1ccc2OCCN(CCC\C=C\c3cccc4NC(=O)C[C@@H](C)Nc34)c2c1	A1IKI	(4~{r})-6-[(~{e})-5-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)pent-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
C[C@@H]1CC(=O)Nc2cc3cc(\C=C\CCC[N@@]4CCCc5ccc(OC[C@@H]6C[N@](CCO6)C3=O)cc45)c2N1	A1IKJ	2r,13s,e)-2-methyl-1,2,3,5,10,11,13,14,20,21,24,25-dodecahydro-19h,23h-16,18-etheno-9,13-methano-7,28-(metheno)[1,4]diazepino[2,3-k]pyrido[1,2-s][1,4]dioxa[7,19]diazacyclodocosine-4,8-dione
C[C@@H]1CC(=O)Nc2cc3cc(CCCCCN4CCCc5ccc(OCCCNC3=O)cc45)c2N1	A1IKK	(r,e)-2-methyl-1,2,3,5,9,10,11,12,18,19,22,23-dodecahydro-17h,21h-14,16-etheno-7,26-(metheno)[1,4]diazepino[2,3-l]pyrido[2,1-d][1]oxa[5,17]diazacycloicosine-4,8-dione
C[C@@H]1CC(=O)Nc2cc3cc(/C=C/CCC[N@]4CCCc5ccc(OCCNC3=O)cc45)c2N1	A1IKL	(r,e)-2-methyl-1,2,3,5,10,11,17,18,21,22-decahydro-4h,16h,20h-13,15-etheno-7,25-(metheno)[1,4]diazepino[2,3-h]pyrido[1,2-p][1]oxa[4,16]diazacyclononadecine-4,8(9h)-dione
COc1ccc2CCCN(CCC\C=C\c3cc(cc4NC(=O)C[C@@H](C)Nc34)C(=O)N5CCOCC5)c2c1	A1IKM	(4~{r})-6-[(~{e})-5-(7-methoxy-3,4-dihydro-2~{h}-quinolin-1-yl)pent-1-enyl]-4-methyl-8-morpholin-4-ylcarbonyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
Cc1ccc(cc1Br)n2c3ccccc3nc2c4cccnc4	A1IKN	3-(3-bromanyl-4-methyl-phenyl)-2-pyridin-3-yl-1,2-dihydrobenzimidazole
N[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C(O)=O	A1IKP	triphosphoserine
CC1=CN([C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O[P@@](S)(=O)OC[C@H]4O[C@H](C[C@@H]4O[P@@](S)(=O)OC[C@H]5O[C@H](C[C@@H]5O)N6C=CC(=NC6=O)N)n7cnc8c(N)ncnc78)CO[P@](S)(=O)O[C@H]9C[C@@H](O[C@@H]9CO)N%10C=C(C)C(=O)NC%10=O)C(=O)N=C1N	A1IKQ	1-[(2r,4s,5r)-4-[[(1r,3r,4r,7s)-7-[[(2r,3s,5r)-5-(6-aminopurin-9-yl)-3-[[(2r,3s,5r)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-3-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
O[B](O)(O)/C=C/c1ccccc1	A1IKR	tris(oxidanyl)-[(~{e})-2-phenylethenyl]boron
O[C@H]1CN(c2ccccc2C1)[S](=O)(=O)c3ccc(C=O)c(Br)c3	A1IKS	2-bromanyl-4-[[(3~{r})-3-oxidanyl-3,4-dihydro-2~{h}-quinolin-1-yl]sulfonyl]benzaldehyde
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	A1IKT	[(2r)-2-oxidanyl-3-[oxidanyl-[(2r,3s,5r,6r)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate
Cc1ccc(cc1)[B](O)(O)O	A1IKU	(4-methylphenyl)-tris(oxidanyl)boron
CC1=CN([C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O)CO[P@](S)(=O)O[C@H]4[C@H]5OC[C@]4(CO[P@](S)(=O)O[C@H]6[C@H]7OC[C@]6(CO[P@](S)(=O)O[C@H]8[C@H]9OC[C@]8(CO)O[C@H]9N%10C=C(C)C(=O)NC%10=O)O[C@H]7N%11C=C(C)C(=NC%11=O)N)O[C@H]5n%12cnc%13c(N)ncnc%12%13)C(=O)N=C1N	A1IKV	1-[(1~{s},3~{r},4~{r},7~{s})-7-[[(1~{r},3~{r},4~{r},7~{s})-7-[[(1~{r},3~{r},4~{r},7~{s})-3-(6-aminopurin-9-yl)-7-[[(1~{r},3~{r},4~{r},7~{s})-3-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-7-oxidanyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-3-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-pyrimidine-2,4-dione
C[C@H](n1nc(c2cc(O)cc(F)c2)c3c(N)ncnc13)C4=C(c5ccccc5)c6ccccc6C(=O)O4	A1IKW	3-[(1~{s})-1-[4-azanyl-3-(3-fluoranyl-5-oxidanyl-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenyl-isochromen-1-one
C[S](=O)(=O)CC1CN(C1)[S](=O)(=O)c2ccc(cc2)c3ccc4cccnc4c3	A1IKX	7-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]sulfonylphenyl]quinoline
ONC(=O)CCCCCONC(=O)c1scc(n1)c2ccc(cc2)N3CCCC3	A1IKY	~{n}-[6-(oxidanylamino)-6-oxidanylidene-hexoxy]-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazolidine-2-carboxamide
CC1=CN([C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O[P@@](S)(=O)OC[C@@]45CO[C@@H]([C@@H](O4)n6cnc7c(N)ncnc67)[C@@H]5O[P@@](S)(=O)OC[C@H]8O[C@H](C[C@@H]8O)N9C=CC(=NC9=O)N)CO[P@](S)(=O)O[C@H]%10[C@H]%11OC[C@]%10(CO)O[C@H]%11N%12C=C(C)C(=O)NC%12=O)C(=O)N=C1N	A1IKZ	1-[(1~{s},3~{r},4~{r},7~{s})-7-[[(1~{r},3~{r},4~{r},7~{s})-7-[[(1~{r},3~{r},4~{r},7~{s})-3-(6-aminopurin-9-yl)-7-[[(2~{r},3~{s},5~{r})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-3-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-pyrimidine-2,4-dione
CNC(=O)[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)C[C@H]2CCCN2C(=O)c3cncc4ccccc34	A1IL0	(2~{r})-3-(4-chlorophenyl)-2-[2-[(2~{r})-1-isoquinolin-4-ylcarbonylpyrrolidin-2-yl]ethanoyl-methyl-amino]-~{n}-methyl-propanamide
NCCNc1ccc(cc1[N+]([O-])=O)C(F)(F)F	A1IL1	n~1~-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
Clc1ccc(Nc2ccnc3[nH]ncc23)cc1Cl	A1IL2	~{n}-(3,4-dichlorophenyl)-1~{h}-pyrazolo[3,4-b]pyridin-4-amine
CCCOc1ccccc1C2=NC(=O)c3nn[nH]c3N2	A1IL3	5-(2-propoxyphenyl)-3,4-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
OC(=O)C(=C/c1oc(cc1)c2ccccc2[N+]([O-])=O)/C#N	A1IL4	(2e)-2-cyano-3-[(5m)-5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid
CCCCCCCCCCCCCCC\C=C/C(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1COC(=N1)c2ccccc2O)C(=O)O[C@H](C)CC(=O)N[C@@H]3CCCCN(O)C3=O	A1IL5	mycobactin s
CCCCCCS[C@@H]1CN[C@@H](C1)C(O)=O	A1IL6	(2~{s},4~{s})-4-hexylsulfanylpyrrolidine-2-carboxylic acid
Clc1ccc(C[C@H]2NC(=O)C[C@H]3CCCN3C(=O)c4cncc(\C=C\CCCCCOC2=O)c4)cc1	A1IL7	(7~{r},11~{r},19~{e})-11-[(4-chlorophenyl)methyl]-13-oxa-3,10,23-triazatricyclo[19.3.1.0^{3,7}]pentacosa-1(24),19,21(25),22-tetraene-2,9,12-trione
Cc1sc2n3c(C)nnc3[C@H](CC(=O)OC(C)(C)C)N=C(c4ccc(NC(=O)c5cc(Cl)c(c(Cl)c5)[S](O)=O)cc4)c2c1C	A1IL8	2,6-bis(chloranyl)-4-[[4-[(9s)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]carbamoyl]benzenesulfinic acid
Cc1sc2n3c(C)nnc3[C@H](CC(=O)OC(C)(C)C)N=C(c4ccc(NC(=O)c5ccc(c(Cl)c5)[S](O)=O)cc4)c2c1C	A1IL9	2-chloranyl-4-[[4-[(9s)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]carbamoyl]benzenesulfinic acid
N[C@H]1CC[C@H](CC1)N2CCCCC[n+]3c(N[S](=O)(=O)c4ccc(O)c(c4)C2=O)sc5c(Cl)ccc(O)c35	A1ILA	11-(4-aminocyclohexyl)-16-chloro-1,15-dihydroxy-10,10-dioxo-10lambda6-thia-2,11lambda6-diaza-1lambda6,15lambda6-diphospha-3-phosphoniapentacyclo[7.5.1.01,15.03,15.013,15]hexadecan-12-one
CC(=O)N1CN(CN(C1)C(C)=O)C(C)=O	A1ILE	1-(3,5-diethanoyl-1,3,5-triazinan-1-yl)ethanone
N[C@H]1CC[C@H](CC1)N2CCCCCN3C(=N[S](=O)(=O)c4cnc(N5CC[C@@H](CC5)N6CC[C@H](N)CC6)c(c4)C2=O)Sc7c(Cl)ccc(O)c37	A1ILF	(3z)-18-(4-aminocyclohexyl)-21-[4-(4-amino-1-piperidyl)-1-piperidyl]-7-chloro-10-hydroxy-2,2-dioxo-2-lambda-6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O[C@@H]12	A1ILG	(1~{r},2~{r},3~{s},4~{r},5~{r},6~{s})-5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)C2(COCOC2)\C=C\c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]5CCC[N@@](N5)C1=O	A1ILH	(2r,3s,7s,10s,e)-10-(3-aminopropyl)-2,7-dimethylspiro[3,8,11-triaza-1(2,7)-quinolina-5(3,1)-pyridazinacyclopentadecaphanene-13,5'-[1,3]dioxan]-14-ene-4,6,9,12-tetraone
CCC(=O)N1CCCC[C@H](C1)n2c(NC(=O)c3ccnc(c3)c4cnn(C)c4)nc5cc(ccc25)C(=O)NCC#C	A1ILI	2-[[2-(1-methylpyrazol-4-yl)pyridin-4-yl]carbonylamino]-1-[(3~{r})-1-propanoylazepan-3-yl]-~{n}-prop-2-ynyl-benzimidazole-5-carboxamide
CCC(=O)N1CCCC[C@H](C1)N2C(Nc3ccccc23)=NC(=O)c4ccnc(c4)c5cnn(C)c5	A1ILJ	(~{n}~{e})-2-(1-methylpyrazol-4-yl)-~{n}-[3-[(3~{r})-1-propanoylazepan-3-yl]-1~{h}-benzimidazol-2-ylidene]pyridine-4-carboxamide
CCC(=O)N1CCCC[C@H](C1)N2C(Nc3ccccc23)=NC(=O)c4ccnc(c4)c5cn(C)nc5C	A1ILK	(~{n}~{e})-2-(1,3-dimethylpyrazol-4-yl)-~{n}-[3-[(3~{r})-1-propanoylazepan-3-yl]-1~{h}-benzimidazol-2-ylidene]pyridine-4-carboxamide
CCC(=O)N1CCCC[C@H](C1)N2C(Nc3ccccc23)=NC(=O)c4ccnc(c4)c5cncc6ccccc56	A1ILN	(~{n}~{e})-2-isoquinolin-4-yl-~{n}-[3-[(3~{r})-1-propanoylazepan-3-yl]-1~{h}-benzimidazol-2-ylidene]pyridine-4-carboxamide
CCc1onc(C)c1c2cc(F)cc(c2)C(=O)NC[C@@H](N)C(O)=O	A1ILO	(2~{r})-2-azanyl-3-[[3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-fluoranyl-phenyl]carbonylamino]propanoic acid
CCc1oncc1c2cc(F)cc(c2)C(=O)NC[C@@H](N)C(O)=O	A1ILP	(2~{r})-2-azanyl-3-[[3-(5-ethyl-1,2-oxazol-4-yl)-5-fluoranyl-phenyl]carbonylamino]propanoic acid
N[C@H](CNC(=O)C1=[SH]CC(=C1)Cc2ccccc2)C(O)=O	A1ILQ	(2~{r})-2-azanyl-3-[[3-(phenylmethyl)-2~{h}-thiophen-5-yl]carbonylamino]propanoic acid
N[C@H](CNC(=O)C1=[SH]CC=C1)C(O)=O	A1ILR	(2~{r})-2-azanyl-3-(2~{h}-thiophen-5-ylcarbonylamino)propanoic acid
CCc1ccccc1c2cccc3N[C@@H](Cc23)C(=O)NC[C@@H](N)C(O)=O	A1ILS	(2~{r})-2-azanyl-3-[[4-(2-ethylphenyl)-2,3-dihydro-1~{h}-indol-2-yl]carbonylamino]propanoic acid
N[C@H](CNC(=O)C1=[SH]c2c(Br)ccc(F)c2C1)C(O)=O	A1ILT	(2~{r})-2-azanyl-3-[(7-bromanyl-4-fluoranyl-3~{h}-1-benzothiophen-2-yl)carbonylamino]propanoic acid
CCC(=O)N([C@@H](C)c1ccc(Cl)cc1)c2ccc(O[C@@H]3CC[C@H](C3)NC(=O)N[C@H]4CCNC4)cc2	A1ILU	~{n}-[(1~{s})-1-(4-chlorophenyl)ethyl]-~{n}-[4-[(1~{r},3~{r})-3-[[(3~{s})-pyrrolidin-3-yl]carbamoylamino]cyclopentyl]oxyphenyl]propanamide
CCC(=O)N([C@@H](CC(C)(C)O)c1ccc(Cl)cc1)c2ccc(O[C@@H]3CC[C@@H](N)C3)cc2	A1ILV	~{n}-[4-[(1~{r},3~{r})-3-azanylcyclopentyl]oxyphenyl]-~{n}-[(1~{s})-1-(4-chlorophenyl)-3-methyl-3-oxidanyl-butyl]propanamide
CCC(=O)N([C@@H](CC(N)=O)c1ccc(Cl)cc1)c2ccc(O[C@@H]3CC[C@H](C3)NC(=O)N[C@@H]4CC[S](=O)(=O)C4)c(F)c2	A1ILW	(3~{s})-3-[[4-[(1~{r},3~{r})-3-[[(3~{r})-1,1-bis(oxidanylidene)thiolan-3-yl]carbamoylamino]cyclopentyl]oxy-3-fluoranyl-phenyl]-propanoyl-amino]-3-(4-chlorophenyl)propanamide
CCC(=O)N([C@@H](C)c1ccc(Cl)cc1)c2ccc(O[C@@H]3CC[C@H](C3)NC(=O)N[C@@H]4CC[S](=O)(=O)C4)c(Cl)c2	A1ILX	~{n}-[4-[(1~{r},3~{r})-3-[[(3~{r})-1,1-bis(oxidanylidene)thiolan-3-yl]carbamoylamino]cyclopentyl]oxy-3-chloranyl-phenyl]-~{n}-[(1~{s})-1-(4-chlorophenyl)ethyl]propanamide
CCC(=O)N([C@@H](C)c1ccc(Cl)cc1)c2ccc(O[C@@H]3CC[C@@H](N)C3)cc2	A1ILY	~{n}-[4-[(1~{r},3~{r})-3-azanylcyclopentyl]oxyphenyl]-~{n}-[(1~{s})-1-(4-chlorophenyl)ethyl]propanamide
COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OC[C@H]5CCCO5	A1ILZ	3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2~{r})-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CC(C)C[C@@H](C(=O)NO)C(=O)N[C@@H]1CCN(C1=O)c2ccccc2	A1IM0	(2r)-2-(2-methylpropyl)-n-oxidanyl-n'-[(3r)-2-oxidanylidene-1-phenyl-pyrrolidin-3-yl]propanediamide
OC(=O)C1(CCCC1)NC(=O)c2ccc(cc2)c3ccc(NC(=O)c4nc(oc4C(F)(F)F)c5ccccc5)cc3	A1IM2	1-[[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]carbonylamino]phenyl]phenyl]carbonylamino]cyclopentane-1-carboxylic acid
N[C@@H](CC(O)=O)Cc1c[nH]c2ccccc12	A1IM3	(3~{r})-3-azanyl-4-(1~{h}-indol-3-yl)butanal
OC(=O)c1ccnc(C=N)c1	A1IM4	2-(iminomethyl)pyridine-4-carboxylic acid
CNC(=O)[C@@H](N)CCC(O)=O	A1IM7	c-methylamino-glutamic acid
CNC(=O)[C@H](N)Cc1ccncc1	A1IM8	(2~{r})-2-azanyl-~{n}-methyl-3-pyridin-4-yl-propanamide
C\C=C\C=C/C(=O)N[C@@H](O)[C@@H]1C/C(=C/[C@@H]2CSC[C@H](CCCC(=O)C\C(=C/C=C/C(=O)O1)C)O2)C	A1IM9	(2z,4e)-n-[(s)-[(1r,2e,5s,8e,10z,17s)-3,11-dimethyl-7,13-bis(oxidanylidene)-6,21-dioxa-19-thiabicyclo[15.3.1]henicosa-2,8,10-trien-5-yl]-oxidanyl-methyl]hexa-2,4-dienamide
N[C@H]1CC[C@H](CC1)N2CCCCCN3C(=N[S](=O)(=O)c4cnc(N5CCNCC5)c(c4)C2=O)Sc6c(Cl)ccc(O)c36	A1IMA	(3z)-18-(4-aminocyclohexyl)-7-chloro-10-hydroxy-2,2-dioxo-21-piperazin-1-yl-2-lambda-6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one
N[C@H]1CC[C@H](CC1)N2C[C@@H](O)CCN3C(=N[S](=O)(=O)c4ccc(O)c(c4)C2=O)Sc5c(Cl)ccc(O)c35	A1IMB	(3e,15s)-17-(cis-4-aminocyclohexyl)-7-chloro-10,15,20-trihydroxy-2,2-dioxo-2-lambda-6,5-dithia-3,12,17-triazatetracyclo[17.3.1.04,12.06,11]tricosa-1(22),3,6(11),7,9,19(23),20-heptaen-18-one
Oc1ccccc1[S](=O)(=O)Nc2sc3c(Cl)cccc3n2	A1IMC	n-(7-chloro-1,3-benzothiazol-2-yl)-2-hydroxy-benzenesulfonamide
CCC(=O)Nc1cc(OCc2cnn(C)c2)ccc1[S](=O)(=O)N(C)C	A1IMD	n-[2-(dimethylsulfamoyl)-5-[(1-methylpyrazol-4-yl)methoxy]phenyl]propanamide
Cc1ccnc2cc(sc12)C(=O)NC[C@@H](N)C(O)=O	A1IME	(2~{r})-2-azanyl-3-[(7-methylthieno[3,2-b]pyridin-2-yl)carbonylamino]propanoic acid
OCC12C[O-]3[V++]45(=O)O[V++]678(=O)O[V++]39%10(=O)O[V++]%11%12%13(=O)O[V++]%14(=O)(O[V++]%15(=O)(O4)([O-]6CC(CO)(C[O-]7%11)C[O-]%12%15)[O-]89%13%14)([O-]5C1)[O-]%10C2	A1IMF	hexavanadate (v6-oh) polyoxometalate
CC(=O)N1CC[NH+](CC1)CCn2c(CCc3ccc(C)c(c3)C#N)nc4cc(ccc24)c5c(C)onc5C	A1IMI	5-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(4-ethanoylpiperazin-1-ium-1-yl)ethyl]benzimidazol-2-yl]ethyl]-2-methyl-benzenecarbonitrile
OC(=O)C1(CCC(F)(F)CC1)NC(=O)CN2C(=O)COc3ccc(Br)cc23	A1IMJ	1-[2-(6-bromanyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoylamino]-4,4-bis(fluoranyl)cyclohexane-1-carboxylic acid
OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)CSc3ccccc23	A1IMK	1-[2-(3-oxidanylidene-1,4-benzothiazin-4-yl)ethanoylamino]cyclohexane-1-carboxylic acid
OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)Sc3ccc(cc23)c4ccccc4	A1IML	1-[2-(2-oxidanylidene-5-phenyl-1,3-benzothiazol-3-yl)ethanoylamino]cyclohexane-1-carboxylic acid
OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)CSc3ccc(Cl)cc23	A1IMM	1-[2-(6-chloranyl-3-oxidanylidene-1,4-benzothiazin-4-yl)ethanoylamino]cyclohexane-1-carboxylic acid
O=C1CCN(C(=O)N1)c2ccc3cc[nH]c3c2	A1IMN	1-(1h-indol-6-yl)-1,3-diazinane-2,4-dione
CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(OC4CC(C)(C)N(O)C(C)(C)C4)nc12	A1IMO	7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)oxy-purine-2,6-dione
CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4ccc5c(c4)C(C)(C)N(O)C5(C)C)nc12	A1IMP	7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-(1,1,3,3-tetramethyl-2-oxidanyl-isoindol-5-yl)oxy-purine-2,6-dione
COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OC[C@@H]5CCCO5	A1IMS	3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2s)-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
COc1c(Cl)cccc1N[C@@H]2[C@H](NC3=C2C(=O)NCC3)c4ccncc4C#C[C@@]5(C)CCCN5C(=O)\C=C/CN(C)C	A1IMT	(2r,3s)-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2r)-1-[(e)-4-(dimethylamino)but-2-enoyl]-2-methyl-pyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one
CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(NC(=O)Nc4ccccc4)C3=O	A1IMU	(2r,3s)-3-[[(2s)-3-cyclopropyl-2-[2-oxidanylidene-3-(phenylcarbamoylamino)pyridin-1-yl]propanoyl]amino]-n-methyl-2-oxidanyl-4-[(3s)-2-oxidanylidenepyrrolidin-3-yl]butanamide
NCCOCCOCCOCCNC(O)=O	A1IMW	2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethylcarbamic acid
NCc1cccc(OCCCn2cc(CCOc3cc(nc4c(N)cccc34)C(O)=O)nn2)c1	A1IMX	4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]-1,2,3-triazol-4-yl]ethoxy]-8-azanyl-quinoline-2-carboxylic acid
CC1(C)C[C@H](C[C@H](NC(=O)[C@@H]2[C@@H]3CC[C@@H](CC3(F)F)N2C(=O)[C@@H](CC4CCC4)NC(=O)C(F)(F)F)C=N)C(=O)N1	A1IMY	(1s,3s,4s)-n-[(2s)-1-azanylidene-3-[(3s)-5,5-dimethyl-2-oxidanylidene-pyrrolidin-3-yl]propan-2-yl]-2-[(2r)-3-cyclobutyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]propanoyl]-5,5-bis(fluoranyl)-2-azabicyclo[2.2.2]octane-3-carboxamide
CCc1ccc(nc1)C(=O)COc2ccc(C[C@H]3SC(=O)NC3=O)cc2	A1IMZ	mitoglitazone (r-form)
COc1cc2cc(OC)c1OC\C=C\COC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4	A1IN0	(2~{s},9~{s},13~{e})-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.0^{4,9}]henicosa-1(19),13,17,20-tetraene-3,10-dione
COc1cc2cc(OC)c1OCCCOC\C=C\COC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4	A1IN1	(2~{s},9~{s},13~{e})-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.0^{4,9}]pentacosa-1(24),13,21(25),22-tetraene-3,10-dione
COc1cc2cc(OC)c1OC\C=C\COCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4	A1IN2	(2~{s},9~{s},16~{e})-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.0^{4,9}]tetracosa-1(23),16,20(24),21-tetraene-3,10-dione
COc1cc2cc(OC)c1OCC\C=C\CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4	A1IN3	(2~{s},9~{s},14~{e})-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(22),14,19(23),20-tetraene-3,10-dione
COc1cc2cc(OC)c1OCCCCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4	A1IN4	(2~{s},9~{s})-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(20),18,21-triene-3,10-dione
COc1cc2cc(OC)c1OC\C=C\CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4	A1IN5	(2~{s},9~{s},14~{e})-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(20),14,18,21-tetraene-3,10-dione
COc1cc2cc(OC)c1OCCCCCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4	A1IN6	(2~{s},9~{s})-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(21),19,22-triene-3,10-dione
COc1cc2cc(OC)c1OCC[C@@H](O)[C@@H](O)CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4	A1IN7	(2~{s},9~{s},14~{s},15~{r})-2-cyclohexyl-20,23-dimethoxy-14,15-bis(oxidanyl)-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(21),19,22-triene-3,10-dione
COc1cc2cc(OC)c1OC[C@H](O)[C@@H](O)CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4	A1IN8	(2~{s},9~{s},14~{s},15~{s})-2-cyclohexyl-19,22-dimethoxy-14,15-bis(oxidanyl)-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(21),18(22),19-triene-3,10-dione
COc1cc2cc(OCCCOC/C=C/C[C@@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)c1OC	A1IN9	(2~{s},9~{s},12~{r},14~{e})-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.0^{4,9}]hexacosa-1(26),14,22,24-tetraene-3,10-dione
C[C@H](O)[C@H](C)NC(C)=O	A1INA	~{n}-[(2~{s},3~{s})-3-oxidanylbutan-2-yl]ethanamide
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO[P](O)(=O)OCCN	A1INB	[(2~{r})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-dodecanoyloxy-propan-2-yl]-tridecnoate
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)CO[P](O)(=O)OCCN	A1INC	[(2~{r})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-nonanoyloxy-propan-2-yl] (~{e})-octadec-9-enoate
C\C=C\C=C/C(=O)N[C@@H](O)[C@@H]1CC(=C/[C@@H]2COC[C@H](C\C=C\C(=O)C\C(=C/C=C/C(=O)O1)C)O2)/C	A1IND	(2z,4e)-n-((s)-((1r,2e,5s,8e,10z,14e,17s)-3,11-dimethyl-7,13-dioxo-6,19,21-trioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl)(hydroxy)methyl)hexa-2,4-dienamide
N[C@H]1CCCN(C1=O)[P@@](N)(=O)N[S](O)(=O)=O	A1INE	sulphostin
N[P+](=O)N[S](O)(=O)=O	A1INF	azanyl-oxidanylidene-(sulfoamino)phosphanium
COP(O)OC	A1ING	dimethyl hydrogen phosphite
CCCCCc1ccc(SCC[P@](O)OCC)cc1	A1INH	ethoxy-[2-(4-pentylphenyl)sulfanylethyl]phosphinous acid
CC(C)[C@H](CO)Nc1nc(N[C@H]2CCN(C2)[S](C)(=O)=O)c3ncn(C(C)C)c3n1	A1INI	(2r)-2-[(9-isopropyl-6-{[(3s)-1-(methylsulfonyl)-3-pyrrolidinyl]amino}-9h-purin-2-yl)amino]-3-methyl-1-butanol
Nc1c(cc(Nc2ccc(Nc3ccccc3)c(c2)C(O)=O)c4C(=O)c5ccccc5C(=O)c14)C(O)=O	A1INJ	1-azanyl-4-[(3-carboxy-4-phenylazanyl-phenyl)amino]-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid
COc1cc2cc(OCCCn3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC	A1INK	2-cyclohexyl-1,19-dimethoxy-11,18-dioxa-1lambda5,19lambda5-diphospha-2-stannatetracyclo[18.2.1.01,6.06,10]tricosane-3,12-dione
COc1cc2cc(OCCn3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC	A1INL	2-cyclohexyl-1,19-dimethoxy-11,18-dioxa-1lambda5,19lambda5-diphospha-2-stannatetracyclo[15.3.0.01,13.04,9]icosane-3,12-dione
COc1cc2cc(OC)c1OCCn3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3	A1INM	3-cyclohexyl-17,18-dimethoxy-11,15-dioxa-1,18lambda4-dithia-5-aza-17lambda4-polonapentacyclo[15.4.0.04,9.013,18.018,23]henicosane-2,12-dione
COc1cc2cc(OC)c1OCCCn3cc(CCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3	A1INN	3-cyclohexyl-1,19-dimethoxy-11,16-dioxa-19lambda4-polona-1,13-diaza-2lambda5-polonapentacyclo[16.4.0.04,9.013,19.020,25]docosane-2,12-dione
COc1cc2cc(O[C@@H](C)CCn3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC	A1INO	3-cyclohexyl-19,20-dimethoxy-19-methyl-11,20-dioxa-5-aza-1lambda5-polona-1,19lambda5-dithia-18-azanida-1lambda5-stannapentacyclo[19.2.1.05,10.013,18.018,22]tetracosane-4,12-quinone
COc1cc2cc(OC[C@@H](C)Cn3cc(CCCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC	A1INP	3-cyclohexyl-19,20-dimethoxy-17-methyl-11,15-dioxa-19lambda4-thia-5-aza-18-stannapentacyclo[15.7.0.01,10.010,10.018,23]tetracosa-13,20-diene-4,12-quinone
COc1cc2cc(O[C@H](C)CCn3cc(CCCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC	A1INQ	3-cyclohexyl-19,20-dimethoxy-17-methyl-11,18-dioxa-1,17lambda5-diphospha-19lambda5-stannapentacyclo[17.3.1.04,9.04,13.015,20]tricosane-2,10-quinone
COc1cc2cc(OCC[C@H](C)n3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC	A1INR	3-cyclohexyl-19,20-dimethoxy-19-methyl-11,18-dioxa-1,19lambda5-dithia-5-aza-19lambda5-stannapentacyclo[18.3.1.04,9.013,22.015,21]tetracosane-2,10-quinone
COc1cc2cc(OCC[C@H](C)n3cc(CCCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC	A1INS	3-cyclohexyl-23,24-dimethoxy-17-methyl-11,22-dioxa-5-aza-23lambda5,24lambda5-diphospha-2,23lambda5-diphosphapentacyclo[21.2.1.01,18.05,10.018,23]hexacosa-18,24-diene-4,12-quinone
COc1cc2cc(OCC[C@@H](C)n3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC	A1INT	3-cyclohexyl-19,20-dimethoxy-19-methyl-11,18-dioxa-1,19lambda5-dithia-5-aza-19lambda5-stannapentacyclo[18.3.1.04,9.013,22.015,21]tetracosane-2,10-quinone
COc1cc2cc(OC[C@H](C)Cn3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC	A1INU	3-cyclohexyl-19,20-dimethoxy-17-methyl-11,15-dioxa-1-aza-1lambda5-polona-1,18-distannapentacyclo[15.7.0.01,10.010,10.011,16]eicosane-2,12-quinone
COc1cc2cc(O[C@H](C)CCn3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC	A1INV	3-cyclohexyl-19,20-dimethoxy-19-methyl-11,20-dioxa-5-aza-1lambda5-polona-1,19lambda5-dithia-18-azanida-1lambda5-stannapentacyclo[19.2.1.05,10.013,18.018,22]tetracosane-4,12-quinone
COc1cc2cc(OCCCn3cc(C[C@H](C)COC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC	A1INW	2-cyclohexyl-18,19-dimethoxy-13-methyl-11,17-dioxa-4-aza-1lambda5,18lambda5-diphospha-1,15-distannatetracyclo[13.4.0.04,9.016,20]nonadecane-3,10-quinone
COc1cc2cc(OCC[C@@H](C)n3cc(C[C@H](C)COC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC	A1INX	3-cyclohexyl-17-hydroxy-16,17-dimethoxy-12-methyl-15,18-dioxa-5-aza-1lambda5,17lambda5-diphosphapentacyclo[17.3.1.01,10.05,10.011,19]tricosa-10,19(23)-diene-4,11-quinone
COc1cc2cc(O[C@@H](C)CCn3cc(C[C@H](C)COC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC	A1INY	3-cyclohexyl-17,18-dimethoxy-13-methyl-17-methylol-15,19-dioxa-1,17lambda5-diphospha-1,11lambda5-distannapentacyclo[15.3.1.04,9.011,13.013,19]heneicosane-2,10-quinone
COc1cc2cc(OCCCn3cc(C[C@@H](C)COC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC	A1INZ	2-cyclohexyl-18,19-dimethoxy-13-methyl-11,17-dioxa-4-aza-1lambda5,18lambda5-diphospha-1,15-distannatetracyclo[13.4.0.04,9.016,20]nonadecane-3,10-quinone
CC(C)C[C@H](N)C(=O)N1C[C@H](O)C[C@](C)(O)[C@H](C1)n2cnc3N(C)C(=O)N(C)C(=O)c23	A1IO0	7-[(3~{s},4~{s},6~{r})-1-[(2~{s})-2-azanyl-4-methyl-pentanoyl]-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione
CN1C(=O)N(C)c2ncn([C@@H]3CN(C[C@@H](O)C[C@@]3(C)O)C(=O)[C@@H](N)CC(O)=O)c2C1=O	A1IO1	(3~{s})-3-azanyl-4-[(3~{r},4~{r},6~{s})-3-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]-4-methyl-4,6-bis(oxidanyl)azepan-1-yl]-4-oxidanylidene-butanoic acid
OC(=O)[C@H](Cc1c[nH]c2ccccc12)Nc3ncnc4[nH]ccc34	A1IO2	(2~{s})-3-(1~{h}-indol-3-yl)-2-(7~{h}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid
O=C(Cc1[nH]nnn1)NCCc2ccccc2	A1IO3	n-phenethyl-2-(1h-tetrazol-5-yl)acetamide
CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c4ccccn4)cc1	A1IO4	ethyl 3-[[2-[[[4-(~{n}'-hexoxycarbonylcarbamimidoyl)phenyl]amino]methyl]-1-methyl-benzimidazol-5-yl]carbonyl-pyridin-2-yl-amino]propanoate
C[Si](C)(C)CC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O	A1IO5	(2~{r},3~{r},4~{r},5~{s})-2-(hydroxymethyl)-2-(2-trimethylsilylethyl)piperidine-3,4,5-triol
OC[C@@]1(CCc2ccccc2)NC[C@H](O)[C@@H](O)[C@@H]1O	A1IO6	(2~{r},3~{r},4~{r},5~{s})-2-(hydroxymethyl)-2-(2-phenylethyl)piperidine-3,4,5-triol
CCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O	A1IO7	(2~{r},3~{r},4~{r},5~{s})-2-(hydroxymethyl)-2-pentyl-piperidine-3,4,5-triol
OC[C@@]1(CCC2CCCCC2)NC[C@H](O)[C@@H](O)[C@@H]1O	A1IO8	(2~{r},3~{r},4~{r},5~{s})-2-(2-cyclohexylethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
OC[C@@]1(CCCc2ccccc2)NC[C@H](O)[C@@H](O)[C@@H]1O	A1IO9	(2~{r},3~{r},4~{r},5~{s})-2-(hydroxymethyl)-2-(3-phenylpropyl)piperidine-3,4,5-triol
COc1cc2cc(OCCCOC\C=C\CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)c1OC	A1IOA	(2~{s},9~{s},14~{e})-2-cyclohexyl-23,24-dimethoxy-11,17,21-trioxa-4-azatricyclo[20.3.1.0^{4,9}]hexacosa-1(26),14,22,24-tetraene-3,10-dione
COc1cc2cc(OCCCOCCCCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)c1OC	A1IOB	(2~{s},9~{s})-2-cyclohexyl-23,24-dimethoxy-11,17,21-trioxa-4-azatricyclo[20.3.1.0^{4,9}]hexacosa-1(26),22,24-triene-3,10-dione
COc1cc2cc(OCCOC\C=C\CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)c1OC	A1IOC	(2~{s},9~{s},14~{e})-2-cyclohexyl-22,23-dimethoxy-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione
COc1cc2cc(OC[C@@H](CO)OC\C=C\[C@H](O)[C@@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)c1OC	A1IOD	(2~{s},9~{s},12~{r},13~{s},14~{e},18~{r})-2-cyclohexyl-18-(hydroxymethyl)-22,23-dimethoxy-12-methyl-13-oxidanyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione
COc1cc2cc(OC[C@H](C)OC\C=C\[C@H](O)[C@@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)c1OC	A1IOE	(2~{s},9~{s},12~{r},13~{s},14~{e},18~{s})-2-cyclohexyl-22,23-dimethoxy-12,18-dimethyl-13-oxidanyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione
COc1cc2cc(OC[C@@H](C)OC\C=C\[C@H](O)[C@@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)c1OC	A1IOF	(2~{s},9~{s},12~{r},13~{s},14~{e},18~{r})-2-cyclohexyl-22,23-dimethoxy-12,18-dimethyl-13-oxidanyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione
COc1cc2cc(OC[C@H](CO)OC\C=C\[C@@H](C)[C@@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)c1OC	A1IOG	(2~{s},9~{s},12~{r},13~{r},14~{e},18~{s})-2-cyclohexyl-18-(hydroxymethyl)-22,23-dimethoxy-12,13-dimethyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione
COc1cc2cc(OC[C@@H](CO)OC/C=C/[C@@H](C)[C@@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)c1OC	A1IOH	(2~{s},9~{s},12~{r},13~{r},14~{e},18~{r})-2-cyclohexyl-18-(hydroxymethyl)-22,23-dimethoxy-12,13-dimethyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione
CCn1cnc2c(Nc3cc(nn3C)[S](C)(=O)=O)nc(nc12)N4CC(F)(F)C[C@H]4C(C)(C)O	A1IOI	2-[(2~{s})-1-[9-ethyl-6-[(2-methyl-5-methylsulfonyl-pyrazol-3-yl)amino]purin-2-yl]-4,4-bis(fluoranyl)pyrrolidin-2-yl]propan-2-ol
NC(=N)c1ccc2nc([nH]c2c1)c3cc(CC(=O)N[C@@H](CC(O)=O)C(O)=O)cc(c3O)c4cc(ccc4O)[S](N)(=O)=O	A1IOK	pci-27483
CN1C(=O)N(C)c2ncn([C@H]3CN(C[C@H](O)C[C@]3(C)O)C(=O)[C@@H](N)CCCCNC(C)=O)c2C1=O	A1IOL	~{n}-[(5~{s})-5-azanyl-6-[(3~{s},4~{s},6~{r})-3-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]-4-methyl-4,6-bis(oxidanyl)azepan-1-yl]-6-oxidanylidene-hexyl]ethanamide
CCOc1cccc2C=NN=C(O[V](=O)(=O)Oc12)c3occc3	A1IOM	dioxidovanadium(v) complex with furan-2-carboxylic acid (3-ethoxy-2-hydroxybenzylidene)hydrazide
COc1ccc2O[V](=O)(=O)OC(=NN=C(C)c2c1)c3occc3	A1ION	dioxidovanadium(v) complex with (e)-n'-(1-(2-hydroxy-5-methoxyphenyl)ethylidene)furan-2-carbohydrazide
Cc1n(C(=O)c2ccccc2)c3ccc(Br)cc3c1CCC(O)=O	A1IOO	3-[5-bromanyl-2-methyl-1-(phenylcarbonyl)indol-3-yl]propanoic acid
CCN[S](=O)(=O)N1CC[C@@H](C1)Nc2nc(N[C@@H](CC)[C@@H](C)O)nc3n(CC)cnc23	A1IOP	(3~{s})-~{n}-ethyl-3-[[9-ethyl-2-[[(2~{r},3~{s})-2-oxidanylpentan-3-yl]amino]purin-6-yl]amino]pyrrolidine-1-sulfonamide
CN1C(=O)N(C)c2ncn(CCCl)c2C1=O	A1IOQ	7-(2-chloroethyl)-1,3-dimethyl-purine-2,6-dione
CC(C)C[C@H](O)C(=O)NCC1(CCC1)CNC(=O)c2cc[nH]n2	A1IOR	~{n}-[[1-[[[(2~{s})-4-methyl-2-oxidanyl-pentanoyl]amino]methyl]cyclobutyl]methyl]-1~{h}-pyrazole-3-carboxamide
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5n[nH]cc5C[C@]4(C)[C@H]3CC[C@]12C	A1IOS	stanozolol
CC(C)C[C@H](N)C(=O)N1C[C@@H](O)C[C@@](C)(O)[C@@H](C1)n2cnc3N(C)C(=O)N(C)C(=O)c23	A1IOV	7-[(3~{r},4~{r},6~{s})-1-[(2~{s})-2-azanyl-4-methyl-pentanoyl]-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione
CC(C)[C@]12CC[C@](C)(O1)[C@@H](C2)OCc3ccccc3C	A1IOW	(1~{s},2~{r},4~{r})-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
O=C(Cc1[nH]nnn1)Nc2ccccc2	A1IOX	n-phenyl-2-(1h-tetrazol-5-yl)acetamide
CN1C(=O)N(C)c2ncn([C@H]3CN(C[C@H](O)C[C@]3(C)O)C(=O)c4cccc(CN)c4)c2C1=O	A1IOZ	7-[(3~{s},4~{s},6~{r})-1-[3-(aminomethyl)phenyl]carbonyl-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione
OC(=O)c1ccc(cc1OCc2ccccc2)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35	A1IP0	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-2-phenylmethoxy-benzoic acid
CC(C)(C)OC(=O)N1CCC(CC1)COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O	A1IP1	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4ccccc4Cl)c5ccc(Cl)cc35	A1IP3	4-[5-chloranyl-1-(2-chlorophenyl)carbonyl-indazol-3-yl]-3-phenylmethoxy-benzoic acid
OC(=O)c1ccc(c(CNc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35	A1IP4	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-(phenylazanylmethyl)benzoic acid
OC(=O)c1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1	A1IP5	3-[(3-carboxyphenyl)methoxy]-4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]benzoic acid
OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5cc(ccc35)C#N	A1IP6	4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-6-cyano-indazol-3-yl]-3-phenylmethoxy-benzoic acid
OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5cc(Cl)ccc35	A1IP7	4-[6-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-phenylmethoxy-benzoic acid
OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4Cl)c5ccc(Cl)cc35	A1IP8	4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-chloranyl-indazol-3-yl]-3-phenylmethoxy-benzoic acid
OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5c(Cl)cccc35	A1IP9	4-[7-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-phenylmethoxy-benzoic acid
OCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O	A1IPA	(2~{r},3~{r},4~{r},5~{s})-2-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
OC[C@@]1(CCC23CC4CC(CC(C4)C2)C3)NC[C@H](O)[C@@H](O)[C@@H]1O	A1IPB	(2r,3r,4r,5s)-2-[2-(1-adamantyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O	A1IPC	(2~{s},3~{s},4~{s},5~{s})-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
Clc1ccc(CN2C=C(NC(=O)[C@@H]3CCC(=O)N3)C=CC2=O)cc1Cl	A1IPD	n-(1-(3,4-dichlorobenzyl)-6-oxo-1,6-dihydropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide
CC1=C(C(=O)N(CO1)C(C)(C)c2cc(Cl)cc(Cl)c2)c3ccccc3	A1IPE	oxaziclomefone
CC(C)[O+]1c2ccccc2C[Ru]1(Cl)(Cl)C3N([C@@H]4CN[S](=O)(=O)NC[C@H]4N3c5c(C)cc(C)cc5C)c6c(C)cc(C)cc6C	A1IPF	(3~{a}~{s},8~{a}~{r})-2-[8,8-bis(chloranyl)-7-propan-2-yl-7$l^{3}-oxa-8$l^{5}-ruthenabicyclo[4.3.0]nona-1(6),2,4-trien-8-yl]-1,3-bis(2,4,6-trimethylphenyl)-3~{a},7,8,8~{a}-tetrahydroimidazo[4,5-d][1,2,7]thiadiazepine 6,6-dioxide
CN(C[C@H]1CCN(C1)C(C)=O)[S](=O)(=O)c2ccc(cc2)c3ccc4cccnc4c3	A1IPG	~{n}-[[(3~{s})-1-ethanoylpyrrolidin-3-yl]methyl]-~{n}-methyl-4-quinolin-7-yl-benzenesulfonamide
CCOc1nc2cccc(C(=O)OCC3=C(C)OC(=O)O3)c2n1Cc4ccc(cc4)c5ccccc5C6=NOC(=O)N6	A1IPH	(5-methyl-2-oxidanylidene-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxidanylidene-4~{h}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
FCOC(C(F)(F)F)C(F)(F)F	A1IPI	sevoflurane
CCN1CCC[C@H](C1)Nc2ccc(nn2)c3c(C)cc(cc3O)C(F)(F)F	A1IPJ	2-[6-[[(3r)-1-ethylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)COc2cccc(OC)c2	A1IPK	(2s)-2-[2-(3-methoxyphenoxy)ethanoylamino]-4-methyl-n-[(2s)-3-oxidanylidene-1-phenyl-pentan-2-yl]pentanamide
N[C@@H](Cc1ccc(cc1)[B](O)(O)O)C(O)=O	A1IPL	para-boronophenylalanine
CNc1cc(C)c(c[n+]1C)C(N)=O	A1IPM	1,4-dimethyl-6-(methylamino)pyridine-3-carboxamide
COc1ccnc(C)c1C	A1IPO	4-methoxy-2,3-dimethyl-pyridine
OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35	A1IPP	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-phenylmethoxy-benzoic acid
OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(OC(F)(F)F)cc35	A1IPQ	4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-5-(trifluoromethyloxy)indazol-3-yl]-3-phenylmethoxy-benzoic acid
OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5cc(ccc35)C(F)(F)F	A1IPR	4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-6-(trifluoromethyl)indazol-3-yl]-3-phenylmethoxy-benzoic acid
COc1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1OC	A1IPS	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(2,3-dimethoxyphenyl)methoxy]benzoic acid
CNC(=O)c1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1	A1IPT	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[3-(methylcarbamoyl)phenyl]methoxy]benzoic acid
OC(=O)c1ccc(c(OCc2ccc3[oH]coc3c2)c1)c4nn(C(=O)c5c(Cl)cccc5C(F)(F)F)c6ccc(Cl)cc46	A1IPU	3-(1,3-benzodioxol-5-ylmethoxy)-4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]benzoic acid
OC(=O)c1ccc(c(OCc2cccc(OC(F)(F)F)c2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35	A1IPV	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[3-(trifluoromethyloxy)phenyl]methoxy]benzoic acid
Cc1ccc2n(nc(c3ccc(cc3OCc4ccccc4)C(O)=O)c2c1)C(=O)c5c(Cl)cccc5C(F)(F)F	A1IPW	4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-5-methyl-indazol-3-yl]-3-phenylmethoxy-benzoic acid
OC(=O)c1ccc(c(OC[C@@H]2CCCCO2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35	A1IPX	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[(2~{s})-oxan-2-yl]methoxy]benzoic acid
OC(=O)c1ccc(c(COc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35	A1IPY	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-(phenoxymethyl)benzoic acid
OC(=O)c1ccc(c(OCC2CCOCC2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35	A1IPZ	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-(oxan-4-ylmethoxy)benzoic acid
COC(=O)\C(C)=C/c1cc(OC)c(OCC#C)c(OC)c1	A1IQ0	methyl (~{z})-3-(4-ethynoxy-3,5-dimethoxy-phenyl)-2-methyl-prop-2-enoate
COC(=O)C(/C)=C\c1ccc(NC(C)=O)cc1	A1IQ1	methyl (~{z})-3-(4-acetamidophenyl)-2-methyl-prop-2-enoate
OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(c4ccc(Cl)cc34)[S](=O)(=O)c5ccccc5	A1IQ2	4-[5-chloranyl-1-(phenylsulfonyl)indazol-3-yl]-3-phenylmethoxy-benzoic acid
COc1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1	A1IQ3	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(3-methoxyphenyl)methoxy]benzoic acid
COc1cc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)cc(OC)c1	A1IQ4	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(3,5-dimethoxyphenyl)methoxy]benzoic acid
OC(=O)c1ccc(c(OCC2CCCCC2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35	A1IQ5	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-(cyclohexylmethoxy)benzoic acid
OC(=O)c1ccc(c(OCc2ccc(Cl)c(Cl)c2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35	A1IQ6	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(3,4-dichlorophenyl)methoxy]benzoic acid
C[C@@H](Oc1cc(ccc1c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4ccc(Cl)cc24)C(O)=O)c5ccccc5	A1IQ7	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(1~{r})-1-phenylethoxy]benzoic acid
OC(=O)c1ccc(c(OCc2ccc(Cl)cc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35	A1IQ8	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(4-chlorophenyl)methoxy]benzoic acid
C[C@]12CCC(=O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC(=O)[C@H]23	A1IQ9	11-ketodihydrotestosterone
OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(cc35)C#N	A1IQA	4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-5-cyano-indazol-3-yl]-3-phenylmethoxy-benzoic acid
OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4ccccc4C(F)(F)F)c5ccc(Cl)cc35	A1IQB	4-[5-chloranyl-1-[2-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-phenylmethoxy-benzoic acid
OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5cccc(Cl)c35	A1IQC	4-[4-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-phenylmethoxy-benzoic acid
OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(c4ccc(Cl)cc34)[S](=O)(=O)c5ccccc5C(F)(F)F	A1IQD	4-[5-chloranyl-1-[2-(trifluoromethyl)phenyl]sulfonyl-indazol-3-yl]-3-phenylmethoxy-benzoic acid
OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccccc35	A1IQE	4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonylindazol-3-yl]-3-phenylmethoxy-benzoic acid
OC(=O)c1ccc(c(OCCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35	A1IQF	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-(2-phenylethoxy)benzoic acid
Cc1ccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)cc1	A1IQG	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(4-methylphenyl)methoxy]benzoic acid
OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4ccc(Cl)cc24	A1IQH	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]benzoic acid
COc1ccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)cc1	A1IQI	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(4-methoxyphenyl)methoxy]benzoic acid
OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(Cc4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35	A1IQJ	4-[5-chloranyl-1-[[2-chloranyl-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-3-phenylmethoxy-benzoic acid
Cc1cccc(C)c1C(=O)n2nc(c3ccc(cc3OCc4ccccc4)C(O)=O)c5cc(Cl)ccc25	A1IQL	4-[5-chloranyl-1-(2,6-dimethylphenyl)carbonyl-indazol-3-yl]-3-phenylmethoxy-benzoic acid
C[C@H](CCC[Si](C)(C)C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C	A1IQM	(1~{r},3~{s},5~{z})-5-[(2~{e})-2-[(1~{r},3~{a}~{s},7~{a}~{r})-7~{a}-methyl-1-[(2~{r})-5-trimethylsilylpentan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
C[C@H](CC#C[Si](C)(C)C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C	A1IQN	(1~{r},3~{s},5~{z})-5-[(2~{e})-2-[(1~{r},3~{a}~{s},7~{a}~{r})-7~{a}-methyl-1-[(2~{r})-5-trimethylsilylpent-4-yn-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
C[C@]12CCCC(=C\C=C3\C[C@@H](O)C[C@H](O)C3=C)/[C@@H]1CC[C@@H]2C#CC#C[Si](C)(C)C	A1IQO	(1~{r},3~{s},5~{z})-5-[(2~{e})-2-[(1~{s},3~{a}~{s},7~{a}~{s})-7~{a}-methyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
C[C@H](CC#C[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C	A1IQP	(1~{r},3~{s},5~{z})-5-[(2~{e})-2-[(1~{r},3~{a}~{s},7~{a}~{r})-1-[(2~{r})-5-[~{tert}-butyl(dimethyl)silyl]pent-4-yn-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
C[C@H](CC#C[SiH](C)C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C	A1IQQ	(1~{r},3~{s},5~{z})-5-[(2~{e})-2-[(1~{r},3~{a}~{s},7~{a}~{r})-1-[(2~{r})-5-dimethylsilylpent-4-yn-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
NC1=NCCc2ccccc12	A1IQR	3,4-dihydroisoquinolin-1-amine
CN1C(=O)N(C)c2ncn([C@H]3CN(C[C@H](O)C[C@]3(C)O)C(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2C1=O	A1IQS	7-[(3~{s},4~{s},6~{r})-1-[(2~{s})-2-azanyl-3-(1~{h}-indol-3-yl)propanoyl]-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione
O=C1C[C@]2(CCN(C2)[S](=O)(=O)NC3CCN(CCNC(=O)c4cccc(c4)c5cn6cc(ccc6n5)C(=O)NC7CCC7)CC3)C(=O)N1	A1IQT	2-[3-[2-[4-[[(5~{s})-1,3-bis(oxidanylidene)-2,7-diazaspiro[4.4]nonan-7-yl]sulfonylamino]piperidin-1-yl]ethylcarbamoyl]phenyl]-~{n}-cyclobutyl-imidazo[1,2-a]pyridine-6-carboxamide
ONC(=O)c1ccc(cc1)c2[nH]c3ccccc3[n+]4cccc24	A1IQU	~{n}-oxidanyl-4-(5~{h}-pyrrolo[1,2-a]quinoxalin-4-yl)benzamide
ONC(=O)c1ccc(cc1)c2nc3ccccc3c4ccccc24	A1IQV	~{n}-oxidanyl-4-phenanthridin-6-yl-benzamide
CC(=O)[O-].CC(=O)[O-].[O-]C(=O)O[Ru++]N(C=[N-]([Ru++])c1ccc(F)cc1)c2ccc(F)cc2	A1IQW	[ru2-n,n'-diphenylformamidinate(o2cch3)2(o2co)] complex
N[C@@H](Cc1cn(CC(N)=O)cn1)C(O)=O	A1IQX	ne2-acetamide-histidine
COC(=O)\C(C)=C/c1ccc(cc1)[N+]([O-])=O	A1IQY	methyl (~{z})-2-methyl-3-(4-nitrophenyl)prop-2-enoate
COC(=O)\C(C)=C/c1ccc(cc1)C#C	A1IQZ	methyl (~{z})-3-(4-ethynylphenyl)-2-methyl-prop-2-enoate
Nc1nc(nc2n(ccc12)c3ccncc3)c4occc4	A1IR0	2-(furan-2-yl)-7-pyridin-4-yl-pyrrolo[2,3-d]pyrimidin-4-amine
Nc1nc(nc(n1)c2cccc(n2)n3ccnc3)c4occc4	A1IR1	4-(furan-2-yl)-6-(6-imidazol-1-ylpyridin-2-yl)-1,3,5-triazin-2-amine
O=C1NC(=CC(=O)N1c2ccccc2)C3CC3	A1IR3	6-cyclopropyl-3-phenyl-1~{h}-pyrimidine-2,4-dione
Oc1cnnc(S)n1	A1IR4	3-sulfanyl-1,2,4-triazin-5-ol
SC1=Nc2sccc2C(=O)N1	A1IR5	2-sulfanyl-3~{h}-thieno[2,3-d]pyrimidin-4-one
NCCCCCCO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO	A1IR6	(ribitol-phosphate)4-(ch2)6-nh2
Cc1ccccc1OC(C)C.Cc2cc(C)c(N3CN([C@@H]4CN[S](=O)(=O)NC[C@@H]34)c5c(C)cc(C)cc5C)c(C)c2.Cl[Ru++]Cl	A1IR7	(3ar,8ar)-2-[8,8-bis(chloranyl)-7-propan-2-yl-7$l^{3}-oxa-8$l^{5}-ruthenabicyclo[4.3.0]nona-1(6),2,4-trien-8-yl]-1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,7,8,8a-hexahydroimidazo[4,5-d][1,2,7]thiadiazepine 6,6-dioxide
CCC1=CC(=O)N(c2ccccc2)c3nc(Nc4ccc(cc4)N(C)CCN(C)C)ncc13	A1IR8	2-[[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]amino]-5-ethyl-8-phenyl-pyrido[2,3-d]pyrimidin-7-one
CN(C)CCN(C)c1ccc(Nc2ncc3C=CC(=O)N(c4ccccc4)c3n2)cc1	A1IR9	2-[[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]amino]-8-phenyl-pyrido[2,3-d]pyrimidin-7-one
C[S](=O)(=O)c1ccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)cc1	A1IRA	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(4-methylsulfonylphenyl)methoxy]benzoic acid
CCCCCC\C=C\CCCC(O)=O	A1IRB	cis-5-dodecenoic acid
CCC(=O)Nc1ccc(NC(=O)c2ccc(C)c(c2)C#Cc3cnc4cccnn34)cc1C(F)(F)F	A1IRC	3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-~{n}-[4-(propanoylamino)-3-(trifluoromethyl)phenyl]benzamide
OC(=O)c1ccc(c(OCc2ncccn2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35	A1IRD	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-(pyrimidin-2-ylmethoxy)benzoic acid
CCc1nc2ccc(Cl)cn2c1C(=O)NCc3ccc(cc3)C4CC5(C4)CN(C5)[S](=O)(=O)C(F)(F)F	A1IRE	6-chloranyl-2-ethyl-n-[[4-[2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CN1CCC(CC1)n2nc(c3cccc(Oc4ccccc4)c3)c5c(N)ncnc25	A1IRF	1-(1-methylpiperidin-4-yl)-3-(3-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
OC(=O)c1ccc(c(OCc2cccc3OCOc23)c1)c4nn(C(=O)c5c(Cl)cccc5C(F)(F)F)c6ccc(Cl)cc46	A1IRG	3-(1,3-benzodioxol-4-ylmethoxy)-4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]benzoic acid
Cc1cc(C)c(c(C)c1)[S](O)(=O)=O	A1IRH	2,4,6-trimethylbenzenesulfonic acid
COc1nc(ccc1c2cnc3sc(nn23)N4CCC(O)(CN)CC4)C(C)C	A1IRI	4-(aminomethyl)-1-[5-(2-methoxy-6-propan-2-yl-pyridin-3-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-ol
OC(=O)C1(CCCCC1)NC(=O)Cc2cc(C3CC3)c(C#C)c(c2)C4CC4	A1IRJ	1-[2-(3,5-dicyclopropyl-4-ethynyl-phenyl)ethanoylamino]cyclohexane-1-carboxylic acid
CC(C)C[C@@H](C(=O)NO)C(=O)Nc1ccc(Cn2cc(CN[S](=O)(=O)CC(C)C)nn2)cc1	A1IRK	(2~{r})-2-(2-methylpropyl)-~{n}-[4-[[4-[(2-methylpropylsulfonylamino)methyl]-1,2,3-triazol-1-yl]methyl]phenyl]-~{n}'-oxidanyl-propanediamide
CC(C)C[C@H](C(=O)N[C@H](C(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1)[P](O)(O)=O	A1IRL	[(2~{r})-1-[[(2~{r})-1-[(3,4-dichlorophenyl)amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid
Cc1cc(C)c(N2[C@@H]3CN[S](=O)(=O)NC[C@H]3N(C2[Au]Cl)c4c(C)cc(C)cc4C)c(C)c1	A1IRM	[(3~{a}~{r},8~{a}~{r})-6,6-bis(oxidanylidene)-1,3-bis(2,4,6-trimethylphenyl)-3~{a},4,5,7,8,8~{a}-hexahydro-2~{h}-imidazo[4,5-d][1,2,7]thiadiazepin-2-yl]-chloranyl-gold
Cc1ccc(cc1)[S](=O)(=O)NCc2ccc(C#N)c(c2)C3CC3	A1IRN	~{n}-[(4-cyano-3-cyclopropyl-phenyl)methyl]-4-methyl-benzenesulfonamide
C[C@@H]1O[C@H](NC(=O)CC#N)[C@@H](O)[C@H](O)[C@@H]1O	A1IRO	2-cyano-~{n}-[(2~{s},3~{s},4~{r},5~{s},6~{s})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]ethanamide
CCC(=O)N1CCC[C@H]1C(=O)N[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O	A1IRP	(2~{s})-~{n}-[(2~{s},3~{s},4~{r},5~{s},6~{s})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]-1-propanoyl-pyrrolidine-2-carboxamide
OC(=O)[C@@H]1CC[C@@H](N1C(=O)CNC(=O)[C@@H](S)Cc2ccc(O)cc2)c3cccc(O)c3	A1IRQ	(2~{s},5~{r})-5-(3-hydroxyphenyl)-1-[2-[[(2~{s})-3-(4-hydroxyphenyl)-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid
Cc1ccc(cc1)[C@H]2CC[C@H](N2C(=O)CNC(=O)[C@@H](S)Cc3ccccc3)C(O)=O	A1IRR	(2~{s},5~{r})-5-(4-methylphenyl)-1-[2-[[(2~{s})-3-phenyl-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid
NCCCC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O	A1IRS	(2~{s})-2-[[(2~{s})-6-azanyl-2-[[(2~{s})-3-phenyl-2-sulfanyl-propanoyl]amino]hexanoyl]amino]-3-(1~{h}-indol-3-yl)propanoic acid
CC(C)C1=CC=CC(=O)C(=C1)O	A1IRU	2-oxidanyl-4-propan-2-yl-cyclohepta-2,4,6-trien-1-one
NC(=N)NC(=N)NCCc1ccc(cc1)[S](N)(=O)=O	A1IRV	1-carbamimidoyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)C(C)(C)C	A1IRW	methyl-n-[(2s)-1-[(5r)-5-[[(2s)-1-azanyl-3-[(3s)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
CCCCCCCCCCCCCCCCC/C=C/C(=O)[N@]1CCCC[C@@H]2NC(=O)[C@H]3COC(=N3)c4ccccc4O[Fe+3](O1)O[N@]5CCCC[C@H](NC(=O)C[C@@H](C)OC2=O)C5=O	A1IRY	mycobactin s
NCCCCCCO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO	A1IRZ	(ribitol-phosphate)3-(ch2)6-nh2
Nc1[nH]nc2nccc(c3ccccc3)c12	A1IS0	4-phenyl-2h-pyrazolo[3,4-b]pyridin-3-amine
Cc1[nH]nc(C)c1c2cccc3cccnc23	A1IS2	8-(3,5-dimethyl-1h-pyrazol-4-yl)quinoline
OC(=O)c1cc2ccc(cc2n1c3cccc(Cl)c3)C#CC4(O)CCCCC4	A1IS4	1-(3-chlorophenyl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indole-2-carboxylic acid
OC(=O)c1cc2ccc(cc2n1c3ccccc3)C#CC4(O)CCCCC4	A1IS5	6-[2-(1-oxidanylcyclohexyl)ethynyl]-1-phenyl-indole-2-carboxylic acid
OC(=O)c1[nH]c2ccc(Cl)cc2c1c3ccccc3	A1IS6	5-chloranyl-3-phenyl-1h-indole-2-carboxylic acid
Cc1cc(cc2n(c3ccccc3)c(cc12)C(O)=O)C#CC4(O)CCCCC4	A1IS7	4-methyl-6-[2-(1-oxidanylcyclohexyl)ethynyl]-1-phenyl-indole-2-carboxylic acid
F[C@@H]1CCN(C1)c2nccc(n2)[C@H]3CCCN(C3)C(=O)c4c[nH]c(c4)C#N	A1IS8	4-[(3~{s})-3-[2-[(3~{r})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]carbonyl-1~{h}-pyrrole-2-carbonitrile
N[S](=O)(=O)c1ccc(cc1)N2CCN(CC[C@@H]3OCCc4ccccc34)CC2	A1IS9	sonepiprazole
CCC1=CC(=O)N(c2ccccc2)c3nc(Nc4ccccc4OC)ncc13	A1ISA	5-ethyl-2-[(2-methoxyphenyl)amino]-8-phenyl-pyrido[2,3-d]pyrimidin-7-one
CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)c3ccc(CCn4cc(COCCOCCNc5cccc6C(=O)N([C@@H]7CCC(=O)NC7=O)C(=O)c56)nn4)cc3)[C@]8(C)O[C@H]8[C@H](C)[C@@H]9C[C@@]1(O)NC(=O)O9	A1ISB	(1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 4-{2-[4-({2-[2-({2-[(3r)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1h-isoindol-4-yl}amino)ethoxy]ethoxy}methyl)-1h-1,2,3-triazol-1-yl]ethyl}benzoate
CO[C@@H]1/C=C/C=C(C)/Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)CCCCc3cn(CCCCCC(=O)Nc4cccc5C(=O)N(Cc45)[C@@H]6CCC(=O)NC6=O)nn3)[C@]7(C)O[C@H]7[C@H](C)[C@@H]8C[C@@]1(O)NC(=O)O8	A1ISC	(1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 5-{1-[6-({(4r)-2-[(3r)-2,6-dioxopiperidin-3-yl]-1-oxo-2,4-dihydro-1h-isoindol-4-yl}amino)-6-oxohexyl]-1h-1,2,3-triazol-4-yl}pentanoate
CO[C@@H]1CC\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)c3ccc(CCn4cc(CCCC(=O)Nc5cccc6C(=O)N(Cc56)[C@H]7CCC(=O)NC7=O)nn4)cc3)[C@]8(C)O[C@H]8[C@H](C)[C@@H]9C[C@@]1(O)NC(=O)O9	A1ISD	(1s,2r,3s,5s,6s,16e,20r,21s)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16-tetraen-6-yl 4-(2-{4-[4-({2-[(3s)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1h-isoindol-4-yl}amino)-4-oxobutyl]-1h-1,2,3-triazol-1-yl}ethyl)benzoate
CO[C@@H]1/C=C/C=C(C)/Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)c3ccc(CCn4cc(CCCCC(=O)N[C@@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C)nn4)cc3)[C@]8(C)O[C@H]8[C@H](C)[C@@H]9C[C@@]1(O)NC(=O)O9	A1ISE	n-[5-(1-{2-[4-({[(1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy}carbonyl)phenyl]ethyl}-1h-1,2,3-triazol-4-yl)pentanoyl]-3-methyl-d-valyl-(4r)-4-hydroxy-n-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-l-prolinamide
OC1(CCCCC1)C#Cc2ccccc2	A1ISF	1-(2-phenylethynyl)cyclohexan-1-ol
FC(=C/C1CC1)/C(=O)N[C@@H](C2CCC(F)(F)CC2)C(=O)Nc3sc(CN4C[C@H](NC4=O)C(F)(F)F)cn3	A1ISG	(e)-n-[(1s)-1-[4,4-bis(fluoranyl)cyclohexyl]-2-oxidanylidene-2-[[5-[[(4s)-2-oxidanylidene-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide
FC(=C/C1CC1)/C(=O)N[C@@H](C2CCC(F)(F)CC2)C(=O)Nc3sc(CN4C(=O)Nc5ccccc45)cn3	A1ISH	(e)-n-[(1s)-1-[4,4-bis(fluoranyl)cyclohexyl]-2-oxidanylidene-2-[[5-[(2-oxidanylidene-3h-benzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide
COc1cccc2C(=O)C=COc12	A1ISI	8-methoxychromen-4-one
COc1ccc(c[n+]1C)C(N)=O	A1ISJ	6-methoxy-1-methyl-pyridine-3-carboxamide
COC(=O)c1csc(n1)[C@@H](O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C	A1ISK	methyl 2-[(1s,2s)-2-[[(2s)-4-methyl-2-[[(2s)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-1-oxidanyl-3-[(3s)-2-oxidanylidenepyrrolidin-3-yl]propyl]-1,3-thiazole-4-carboxylate
OC(=O)COc1ccc2ccccc2c1	A1ISN	2-naphthalen-2-yloxyethanoic acid
CCCCCCCN	A1ISO	n-heptylamine
CCN[C@@H]1CC[C@H]2CC[C@@H]1N2c3ccc4C(=O)N([C@H]5CCC(=O)NC5=O)C(=O)c4c3	A1ISP	2-[(3s)-2,6-bis(oxidanylidene)piperidin-3-yl]-5-[(1s,2r,5s)-2-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]isoindole-1,3-dione
CN1CCC(CC1)n2nc(c3ccc4cc[nH]c4c3)c5c(N)ncnc25	A1ISQ	3-(1h-indol-6-yl)-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
NC(=O)CSCCCNC(=O)[C@H](CCNC(=O)c1sc(Cl)cc1)NC(=O)Cc2ccccc2	A1ISR	~{n}-[(3~{s})-4-[3-(2-azanyl-2-oxidanylidene-ethyl)sulfanylpropylamino]-4-oxidanylidene-3-(2-phenylethanoylamino)butyl]-5-chloranyl-thiophene-2-carboxamide
[nH]1cc(cn1)c2ccnc3ccccc23	A1ISS	4-(1h-pyrazol-4-yl)quinoline
Cc1[nH]c(nn1)c2ccnc3ccccc23	A1IST	4-(5-methyl-4h-1,2,4-triazol-3-yl)quinoline
Nc1cc(Cl)cc(Cl)c1	A1ISU	3,5-bis(chloranyl)aniline
Nc1nc2[nH]ncc2c(n1)c3cccc4cccnc34	A1ISV	4-quinolin-8-yl-1h-pyrazolo[3,4-d]pyrimidin-6-amine
OC1N=CC=N1	A1ISW	2h-imidazol-2-ol
Cc1[nH]nc(N)c1c2ccccc2	A1ISY	5-methyl-4-phenyl-1h-pyrazol-3-amine
Nc1ncc(cn1)c2cccc3cccnc23	A1ISZ	5-quinolin-8-ylpyrimidin-2-amine
C[S](=O)(=O)NC1(CCCCC1)C(O)=O	A1IT0	1-(methylsulfonylamino)cyclohexane-1-carboxylic acid
O=C1C[C@@H](C(=O)N2CCN(Cc3ccccc3)[C@@H](C2)c4ccccc4)c5ccccc15	A1IT1	(3~{r})-3-[(3~{r})-3-phenyl-4-(phenylmethyl)piperazin-1-yl]carbonyl-2,3-dihydroinden-1-one
O=C(CNC(=O)[C@@H]1CC(=O)c2ccccc12)N(c3ccccc3)c4ccccc4	A1IT2	(1~{r})-~{n}-[2-(diphenylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-1,2-dihydroindene-1-carboxamide
O[C@H]1[C@@H](S)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O	A1IT3	2'-thiouridine-5'-monophosphate
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)NC(=O)NC2=O	A1IT4	1-(beta-d-ribofuranosyl)cyanuric acid-5'-monophosphate
C[C@@H]1O[C@H](CN[S](=O)(=O)c2ccc(cc2)N=Nc3ccccc3)[C@@H](O)[C@H](O)[C@@H]1O	A1IT5	~{n}-[[(2~{r},3~{s},4~{r},5~{s},6~{s})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]-4-[(~{z})-phenyldiazenyl]benzenesulfonamide
CCCN(Cc1ccc(cc1)c2cn(CCF)nn2)c3nc(Cl)nc4n(cnc34)[C@@H]5O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]5O	A1IT6	[[(2~{r},3~{s},4~{r},5~{r})-5-[2-chloranyl-6-[[4-[1-(2-fluoranylethyl)-1,2,3-triazol-4-yl]phenyl]methyl-propyl-amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
ON1C=CC(=CC1=S)F	A1IT7	4-fluoranyl-1-oxidanyl-pyridine-2-thione
Cc1ccccc1C(=O)Nc2ccc(c(C)c2)C(=O)N3CCC[C@@H](O)c4cc(Cl)ccc34	A1IT8	(r)-tolvaptan
Cc1ccn(n1)c2cc(Cl)ccc2[C@@H](Oc3cc(nc(N)n3)c4ccc(C[C@H](N)C(O)=O)cc4)C(F)(F)F	A1IT9	telotristat
CNc1nc(Nc2ccc(cc2)N3CCOCC3)c(nc1c4cncc5n(C)cnc45)C(N)=O	A1ITA	5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[(4-morpholin-4-ylphenyl)amino]pyrazine-2-carboxamide
Cn1cnc2c1cncc2c3nc(C(N)=O)c(Nc4cn(CC(F)(F)F)nc4C)nc3C5CC5	A1ITB	5-cyclopropyl-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[[3-methyl-1-[2,2,2-tris(fluoranyl)ethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide
Cn1cnc2c1cccc2c3cnc(Nc4ccc(cc4)N5CCOCC5)c(n3)C(N)=O	A1ITC	6-(1-methylbenzimidazol-4-yl)-3-[(4-morpholin-4-ylphenyl)amino]pyrazine-2-carboxamide
CC=C\C=C\C(=O)c1cc(C)c(O)c(C)c1O	A1ITD	(2~{z})-1-[3,5-dimethyl-2,4-bis(oxidanyl)phenyl]hexa-2,4-dien-1-one
CO[C@@H]1C[C@@H](CN(C1)C(=O)c2c[nH]c(c2)C#N)c3ccnc(n3)N4CC[C@@H](F)C4	A1ITF	4-[(3~{s},5~{r})-3-[2-[(3~{r})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-piperidin-1-yl]carbonyl-1~{h}-pyrrole-2-carbonitrile
CC(C)n1c2CCCC(=O)c2c3C(=O)c4c(Br)c(Br)c(Br)c(Br)c4c13	A1ITG	1,2,3,4-tetrakis(bromanyl)-5-propan-2-yl-7,8-dihydro-6~{h}-indeno[1,2-b]indole-9,10-dione
CNCCCN1c2ccccc2CCc3ccc(Cl)cc13	A1ITH	norclomipramine
CCNC(=O)[C@H]1CCN(CCN1Cc2ccc(Br)cc2CC)C(=O)c3cncc4sccc34	A1ITI	(5~{r})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-~{n}-ethyl-1-thieno[2,3-c]pyridin-4-ylcarbonyl-1,4-diazepane-5-carboxamide
CCNC(=O)[C@H]1CCN(CCN1Cc2ccc(Br)cc2CC)C(=O)c3cncc(Cl)c3	A1ITJ	(5~{r})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-1-(5-chloranylpyridin-3-yl)carbonyl-~{n}-ethyl-1,4-diazepane-5-carboxamide
CC(C)Oc1ccc(cc1)c2nn(C3CCN(C)CC3)c4ncnc(N)c24	A1ITN	1-(1-methylpiperidin-4-yl)-3-(4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
Clc1cccc(NC(=O)[C@@H]2CC(=O)c3ccccc23)c1	A1ITO	(1~{r})-~{n}-(3-chlorophenyl)-3-oxidanylidene-1,2-dihydroindene-1-carboxamide
Clc1cccc(c1)N(C(=O)[C@@H]2CC(=O)c3ccccc23)c4ccc(cc4)N5CCCC5=O	A1ITP	(1~{r})-~{n}-(3-chlorophenyl)-3-oxidanylidene-~{n}-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1,2-dihydroindene-1-carboxamide
NC(=O)CSCCCNC(=O)[C@H](CCNC(=O)c1sc(Cl)cc1)NC(=O)Cc2cccc(Cl)c2	A1ITQ	~{n}-[(3~{s})-4-[3-(2-azanyl-2-oxidanylidene-ethyl)sulfanylpropylamino]-3-[2-(3-chlorophenyl)ethanoylamino]-4-oxidanylidene-butyl]-5-chloranyl-thiophene-2-carboxamide
OC(=O)c1ccc(NC(=O)CSc2oc(nn2)c3c[nH]c4ccccc34)cc1	A1ITR	4-[2-[[5-(1h-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanoylamino]benzoic acid
C[AsH](C)(=O)OC[C@H](N)C(O)=O	A1ITS	s-dimethylarsinoyl-serine
CCOC(=O)CCCNCCCCN1c2ccccc2CCc3ccc(Cl)cc13	A1ITT	ethyl 4-[4-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]butanoate
CCCN1CCCCCc2cccc(C[C@H](NC(=O)c3cccc(c3)C1=O)[C@H](O)CNC(C)(C)c4cccc(OC)c4)c2	A1ITU	(4s)-4-[(1r)-2-[2-(3-methoxyphenyl)propan-2-ylamino]-1-oxidanyl-ethyl]-16-propyl-3,16-diazatricyclo[16.3.1.1^{6,10}]tricosa-1(21),6,8,10(23),18(22),19-hexaene-2,17-dione
Clc1cccc(c1)N(C(=O)[C@@H]2CC(=O)c3ccccc23)c4ccc(cc4)C5=CNC(=O)NC5=O	A1ITV	(1~{r})-~{n}-[4-[2,4-bis(oxidanylidene)-1~{h}-pyrimidin-5-yl]phenyl]-~{n}-(3-chlorophenyl)-3-oxidanylidene-1,2-dihydroindene-1-carboxamide
O=C1C[C@H](C(=O)N2CCC[C@@H](C2)c3ccccc3)c4ccccc14	A1ITW	(3~{s})-3-[(3~{r})-3-phenylpiperidin-1-yl]carbonyl-2,3-dihydroinden-1-one
CCOc1ccc(c2ccccc12)[S](O)(=O)=O	A1ITX	4-ethoxynaphthalene-1-sulfonic acid
COc1cc(COc2ccc(c3ccccc23)[S](O)(=O)=O)cc(OC)c1	A1ITY	4-[(3,5-dimethoxyphenyl)methoxy]naphthalene-1-sulfonic acid
C1CC(C1)c2onc(n2)c3ccccn3	A1ITZ	5-cyclobutyl-3-pyridin-2-yl-1,2,4-oxadiazole
Cc1occc1C(=O)NCc2occc2	A1IU1	~{n}-(furan-2-ylmethyl)-2-methyl-furan-3-carboxamide
Cc1onc(NC(=O)NCCC(=O)Nc2ccncc2)c1	A1IU2	3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-~{n}-pyridin-4-yl-propanamide
O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccc(CNC(=O)N[C@H](C(=O)N4CCCN4c5ccccc5Br)c6ccccc6)cc23	A1IU3	1-[(1~{s})-2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-1-phenyl-ethyl]-3-[[(1~{r},9~{r},10~{s})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]methyl]urea
OC(=O)Nc1cccc2c(O)cc(nc12)C(O)=O	A1IU4	8-(carboxyamino)-4-oxidanyl-quinoline-2-carboxylic acid
O=C(CCNC(=O)Nc1cc(on1)C2CCC2)Nc3ccncc3	A1IU5	3-[(5-cyclobutyl-1,2-oxazol-3-yl)carbamoylamino]-~{n}-pyridin-4-yl-propanamide
F[S](=O)(=O)c1cccc(CNC(=O)Nc2cc(on2)C3CCC3)c1	A1IU6	3-[[(5-cyclobutyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzenesulfonyl fluoride
CCC(=O)Nc1ccccc1c2cnc3[nH]ccc3c2	A1IU7	~{n}-[2-(1~{h}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
COc1ccc(cn1)c2ccc3CN([C@@H](Cc4ccccc4)C(=O)N[C@@H](CCC(N)=O)C(O)=O)C(=O)c3c2	A1IU9	((s)-2-(6-(6-methoxypyridin-3-yl)-1-oxoisoindolin-2-yl)-3-phenylpropanoyl)-l-glutamine
C/C=C/C(=O)[C@@H]1C(=CCCC1(C)C)C	A1IUA	alpha-damascone
CC(=O)\C=C\[C@H]1C(=CCCC1(C)C)C	A1IUB	alpha-ionone
O[S](=O)(=O)c1ccc(OCc2ccccc2)c3ccccc13	A1IUC	4-phenylmethoxynaphthalene-1-sulfonic acid
C[C@@H](CO)N(C)c1ncc(Cl)cn1	A1IUE	(2~{s})-2-[(5-chloranylpyrimidin-2-yl)-methyl-amino]propan-1-ol
CC(C)(O)c1sc(cn1)[S@](N)(=O)=NC(=O)Nc2c3CCCc3cc4CCCc24	A1IUG	1-[azanyl-oxidanylidene-[2-(2-oxidanylpropan-2-yl)-1,3-thiazol-5-yl]-$l^{6}-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
Cc1[nH]c(c2CCCCC(=O)c12)c3c(C)cc(cc3C)C(N)=O	A1IUH	3,5-dimethyl-4-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{h}-cyclohepta[c]pyrrol-1-yl)benzamide
C1CNC[C@@H](C1)Oc2ccc(Nc3ccnc4[nH]ccc34)cc2	A1IUI	~{n}-[4-[(3~{r})-piperidin-3-yl]oxyphenyl]-1~{h}-pyrrolo[2,3-b]pyridin-4-amine
CCC(=O)N1Cc2nc(n(c3ccncn3)c2C1)c4cc(c(F)cc4F)c5cnn(C(F)F)c5C	A1IUK	1-[2-[5-[1-[bis(fluoranyl)methyl]-5-methyl-pyrazol-4-yl]-2,4-bis(fluoranyl)phenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
CCc1ccc(cc1)C(=O)NCC2(CC2)C(=O)N[C@@H](CC(=O)NCC(=O)NC)Cc3c[nH]c4ccccc34	A1IUL	4-ethyl-~{n}-[[1-[[(2~{r})-1-(1~{h}-indol-3-yl)-4-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]-4-oxidanylidene-butan-2-yl]carbamoyl]cyclopropyl]methyl]benzamide
COc1cccc2[nH]c(cc12)C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]5CCNC5=O)[C@@H](O)C(=O)NCc6ccccc6	A1IUM	(3~{s},3~{a}~{s},6~{a}~{r})-2-[(4-methoxy-1~{h}-indol-2-yl)carbonyl]-~{n}-[(2~{s},3~{r})-3-oxidanyl-4-oxidanylidene-1-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{h}-cyclopenta[c]pyrrole-3-carboxamide
CC(C)(C)[C@H](NC(=O)C(F)(F)Cl)C(=O)N1C[C@@H]2[C@H]3C[C@H](C=C3)[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N	A1IUN	(1~{s},2~{s},3~{s},6~{r},7~{r})-~{n}-[(2~{s})-1-azanylidene-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-4-[(2~{s})-2-[[2-chloranyl-2,2-bis(fluoranyl)ethanoyl]amino]-3,3-dimethyl-butanoyl]-4-azatricyclo[5.2.1.0^{2,6}]decane-3-carboxamide
C[C@H](Oc1ccc(cc1N)C2Cc3ccccc3C2)C(O)=O	A1IUO	(2~{s})-2-[2-azanyl-4-(2,3-dihydro-1~{h}-inden-2-yl)phenoxy]propanoic acid
N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cccc(OCCCCNC(O)=O)c2	A1IUP	4-[3-[[(4-sulfamoylphenyl)carbonylamino]methyl]phenoxy]butylcarbamic acid
C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC4CCCCC4)C(=O)N(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]1O	A1IUQ	(2~{s})-3-cyclohexyl-2-[(2~{r},3~{s},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-6-[(1~{r},2~{r})-2-[(2~{s},3~{s},4~{r},5~{s},6~{s})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-~{n},~{n}-dimethyl-propanamide
C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC4CCCCC4)C(=O)N5CCCC5)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]1O	A1IUR	(2~{s})-3-cyclohexyl-2-[(2~{r},3~{s},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-6-[(1~{r},2~{r})-2-[(2~{s},3~{s},4~{r},5~{s},6~{s})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-1-pyrrolidin-1-yl-propan-1-one
C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC4CCCCC4)C(=O)N5CCC5)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]1O	A1IUS	(2~{s})-1-(azetidin-1-yl)-3-cyclohexyl-2-[(2~{r},3~{s},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-6-[(1~{r},2~{r})-2-[(2~{s},3~{s},4~{r},5~{s},6~{s})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propan-1-one
C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC4CCCCC4)C(=O)N5CC6(CCCCC6)C5)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]1O	A1IUT	(2~{s})-1-(2-azaspiro[3.5]nonan-2-yl)-3-cyclohexyl-2-[(2~{r},3~{s},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-6-[(1~{r},2~{r})-2-[(2~{s},3~{s},4~{r},5~{s},6~{s})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propan-1-one
CCC1CN(C1)C(=O)[C@H](CC2CCCCC2)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CCCC[C@H]4O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]3O	A1IUU	(2~{s})-3-cyclohexyl-1-(3-ethylazetidin-1-yl)-2-[(2~{r},3~{s},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-6-[(1~{r},2~{r})-2-[(2~{s},3~{s},4~{r},5~{s},6~{s})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propan-1-one
CN(C)CCNc1nc2cc(O)ccc2c3c4ccccc4C(=O)c13	A1IUV	6-[2-(dimethylamino)ethylamino]-3-oxidanyl-indeno[2,1-c]quinolin-7-one
Cc1[nH]c(c2CCCCC(=O)c12)c3ccc(cc3C)C(N)=O	A1IUW	3-methyl-4-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{h}-cyclohepta[c]pyrrol-1-yl)benzamide
Cc1[nH]c(c2CCCCC(=O)c12)c3ccccc3C(F)(F)F	A1IUX	3-methyl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2~{h}-cyclohepta[c]pyrrol-4-one
Cc1[nH]c(c2CCCCC(=O)c12)c3cccc(N[S](C)(=O)=O)c3C	A1IUY	~{n}-[2-methyl-3-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{h}-cyclohepta[c]pyrrol-1-yl)phenyl]methanesulfonamide
Cc1[nH]c(c2CCCCC(=O)c12)c3ccccc3C	A1IUZ	3-methyl-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2~{h}-cyclohepta[c]pyrrol-4-one
CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccccc2N3CCN(CC3)c4ccc(Cl)cc4F	A1IV0	n4-[2-[4-(4-chloranyl-2-fluoranyl-phenyl)piperazin-1-yl]phenyl]-n1,n1-dimethyl-benzene-1,4-disulfonamide
CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)N2C[C@](C)(C3CCN(CC3)c4ccc(Cl)cc4F)c5ccccc25	A1IV1	4-[[(3r)-3-[1-(4-chloranyl-2-fluoranyl-phenyl)piperidin-4-yl]-3-methyl-2h-indol-1-yl]sulfonyl]-n,n-dimethyl-benzenesulfonamide
COc1ccc2n(c(C)c(CCN3CCOCC3)c2c1)C(=O)c4cccc(Cl)c4Cl	A1IV2	[2,3-bis(chloranyl)phenyl]-[5-methoxy-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-yl]methanone
COc1ccccc1N2CCN(CC2)[C@@H]3CCCC[C@H]3N[S](=O)(=O)c4ccccc4	A1IV3	n-[(1r,2r)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
COc1ccccc1N2CCN(CC2)c3ccccc3N[S](=O)(=O)c4ccccc4	A1IV4	n-[2-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]benzenesulfonamide
COc1ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2c1	A1IV5	(8r,9s,13s,14s,17s)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CC(=O)c1ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2c1	A1IV6	1-[(8r,9s,13s,14s,17s)-13-methyl-17-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]ethanone
C1CC(CCN1)n2ccc3ccccc23	A1IV7	1-piperidin-4-ylindole
COC1=C(C(=O)N(C1)C(C)(C)C(=O)Nc2cccc(Cl)c2)c3ccccc3F	A1IV8	~{n}-(3-chlorophenyl)-2-[4-(2-fluorophenyl)-3-methoxy-5-oxidanylidene-2~{h}-pyrrol-1-yl]-2-methyl-propanamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](=O)(=O)O[P](=O)(=O)C[P](=O)(=O)O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O	A1IVA	(1~{s},2~{s},4~{s},5~{r})-6-[[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-bis(oxidanylidene)-$l^{6}-phosphanyl]methyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxycyclohexane-1,2,3,4,5-pentol
CCCCSc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	A1IVB	[(2~{r},3~{s},4~{r},5~{r})-5-(6-azanyl-8-butylsulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc(Cl)c2N3CCCCC3	A1IVC	n4-(3-chloranyl-2-piperidin-1-yl-phenyl)-n1,n1-dimethyl-benzene-1,4-disulfonamide
CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)N2CC3(CCN(CC3)CC(F)(F)F)c4ccccc24	A1IVD	n,n-dimethyl-4-[1'-[2,2,2-tris(fluoranyl)ethyl]spiro[2h-indole-3,4'-piperidine]-1-yl]sulfonyl-benzenesulfonamide
CN(Cc1ccccc1)c2nc(Cl)nc3n(CCCCCO[P](O)(=O)C[P](O)(O)=O)cnc23	A1IVH	[5-[2-chloranyl-6-[methyl-(phenylmethyl)amino]purin-9-yl]pentoxy-oxidanyl-phosphoryl]methylphosphonic acid
Clc1ccc2N(C3CCN(CCCN4C(=O)Nc5ccccc45)CC3)C(=O)Nc2c1	A1IVJ	domperidone
CCNC(=O)[C@H]1CN(CCCN1C(=O)c2cncc(Cl)c2)Cc3ccc(Br)cc3CC	A1IVK	(2~{r})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-1-(5-chloranylpyridin-3-yl)carbonyl-~{n}-ethyl-1,4-diazepane-2-carboxamide
CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12	A1IVL	tegaserod
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO[P](O)(=O)OCCN	A1IVO	[(2~{r})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-dodecanoyloxy-propan-2-yl] octadecanoate
OC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	A1IVP	2.5-anhydro-d-mannitol
CC(C)Cc1ccc(cc1)[S](=O)(=O)NCCN2CCC(CC2)COC(=O)c3c[nH]c4ccccc34	A1IVQ	[1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl 1~{h}-indole-3-carboxylate
NC(=O)Cc1c[nH]c2ccc(Cl)cc12	A1IVR	2-(5-chloranyl-1~{h}-indol-3-yl)ethanamide
Fc1cc(F)c2[nH]ccc2c1	A1IVS	5,7-bis(fluoranyl)-1~{h}-indole
OC(=O)Cc1c[nH]c2cc(Cl)ccc12	A1IVT	2-(6-chloranyl-1~{h}-indol-3-yl)ethanoic acid
Clc1ccc(Nc2ccncc2)cc1Cl	A1IVU	~{n}-(3,4-dichlorophenyl)pyridin-4-amine
CCC(CC)O[C@H]1[C@H](NC(C)=O)[C@@H](N)C=C([C@H]1NC(C)=O)C(O)=O	A1IVV	(3~{s},4~{r},5~{r},6~{r})-4,6-diacetamido-3-azanyl-5-pentan-3-yloxy-cyclohexene-1-carboxylic acid
CCC(CC)O[C@H]1[C@H](NC(C)=O)[C@@H](N)C=C([C@H]1NC(=O)CCC#C)C(O)=O	A1IVW	(3~{s},4~{r},5~{r},6~{r})-4-acetamido-3-azanyl-5-pentan-3-yloxy-6-(pent-4-ynoylamino)cyclohexene-1-carboxylic acid
CCCC(=O)N[C@H]1[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C=C1C(O)=O	A1IVX	(3~{s},4~{r},5~{r},6~{r})-4-acetamido-3-azanyl-6-(butanoylamino)-5-pentan-3-yloxy-cyclohexene-1-carboxylic acid
C[C@@H]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c4ccccc14	A1IVZ	2-[2-oxidanylidene-2-[(4r)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]isoindole-1,3-dione
C\C=C(C)/CC\C=C(/C)CCCC(C)C	A1IW0	(2~{z},6~{e})-3,7,11-trimethyldodeca-2,6-diene
O=C1CC[C@H](N2Cc3ccc(cc3C2=O)N4CCC5(CCN(CC5)C(=O)c6ccccc6)C4)C(=O)N1	A1IW1	(3~{s})-3-[3-oxidanylidene-5-[8-(phenylcarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1~{h}-isoindol-2-yl]piperidine-2,6-dione
N#C[Fe]1(C#[O+])(C#[O+])[S-]2CNC[S-]1[Fe]2(C#[O+])C#[O+]	A1IW2	6,6,7,7-tetrakis($l^{3}-oxidanylidynemethyl)-1$l^{3},5$l^{3}-dithia-3-aza-6$l^{5},7$l^{4}-diferrabicyclo[3.1.1]heptane-6-carbonitrile
C[C@H](N(C)C(=O)N[C@@H]1COCC1(F)F)c2cc[n+](cc2)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O	A1IW3	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-[4-[(1~{s})-1-[[(3~{r})-4,4-bis(fluoranyl)oxolan-3-yl]carbamoyl-methyl-amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
O=C1CC[C@H](n2c3ccccc3c4ccccc24)C(=O)N1	A1IW4	(3~{s})-3-carbazol-9-ylpiperidine-2,6-dione
CN([C@H]1CCC(=O)NC1=O)c2ccccc2	A1IW5	(3~{s})-3-[methyl(phenyl)amino]piperidine-2,6-dione
O=C1CC[C@H](n2ccc3ccccc23)C(=O)N1	A1IW6	(3~{s})-3-indol-1-ylpiperidine-2,6-dione
O=C1CC[C@@H](N2CCCc3ccccc23)C(=O)N1	A1IW7	(3r)-3-(3,4-dihydro-2h-quinolin-1-yl)piperidine-2,6-dione
O=C1CC[C@@H](Nc2ccccc2)C(=O)N1	A1IW8	(3r)-3-phenylazanylpiperidine-2,6-dione
O=C1CC[C@@H](Oc2ccccc2)C(=O)N1	A1IW9	(3~{r})-3-phenoxypiperidine-2,6-dione
CC(=O)O[C@@H]1[C@@H](O)CN[C@@H]1Cc2ccc(OCC#C)cc2	A1IWA	[(2r,3s,4s)-4-oxidanyl-2-[(4-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl] ethanoate
CCCCCCCN(CC1CCNCC1)[S](=O)(=O)CCCCN2N=C(C)c3c(C)n(nc3C2=O)c4ccc(C)cc4	A1IWC	4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxidanylidene-pyrazolo[3,4-d]pyridazin-6-yl]-~{n}-heptyl-~{n}-(piperidin-4-ylmethyl)butane-1-sulfonamide
CCc1cccc(CCN(CC2CCNCC2)[S](=O)(=O)CCCCN3N=C(C)c4c(C)n(nc4C3=O)c5ccc(C)cc5)c1	A1IWD	4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxidanylidene-pyrazolo[3,4-d]pyridazin-6-yl]-~{n}-[2-(3-ethylphenyl)ethyl]-~{n}-(piperidin-4-ylmethyl)butane-1-sulfonamide
CCC(=O)N1CCN(CC1)C(=O)CNc2ccc(Br)cc2C	A1IWE	1-[4-[2-[(4-bromanyl-2-methyl-phenyl)amino]ethanoyl]piperazin-1-yl]propan-1-one
C[C@@]1(COCc2c(F)cccc2F)CC(=NO1)c3ccccc3F	A1IWF	(5~{s})-5-[[2,6-bis(fluoranyl)phenyl]methoxymethyl]-3-(2-fluorophenyl)-5-methyl-4~{h}-1,2-oxazole
OC(=O)c1cc2CN([C@H]3CCC(=O)NC3=O)C(=O)c2cc1F	A1IWG	2-[(3~{s})-2,6-bis(oxidanylidene)piperidin-3-yl]-6-fluoranyl-1-oxidanylidene-3~{h}-isoindole-5-carboxylic acid
N[S](=O)(=O)c1ccc(CCN([C@@H](C(=O)NCc2ccccc2)c3ccccc3)C(=O)CCl)cc1	A1IWH	(2~{r})-2-[2-chloranylethanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-phenyl-~{n}-(phenylmethyl)ethanamide
CC(=O)c1[nH]c2ccc(F)cc2c1c3cn(CC4CCN(CCN[S](=O)(=O)c5ccc(cc5)c6c(O)cccc6F)CC4)nn3	A1IWI	~{n}-[2-[4-[[4-(2-ethanoyl-5-fluoranyl-1~{h}-indol-3-yl)-1,2,3-triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoranyl-6-oxidanyl-phenyl)benzenesulfonamide
CN([C@H]1CCCOc2c[n+](ccc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)C(=O)N[C@@H]7COCC7(F)F	A1IWL	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-[(5~{s})-5-[[(3~{r})-4,4-bis(fluoranyl)oxolan-3-yl]carbamoyl-methyl-amino]-2,3,4,5-tetrahydrooxepino[2,3-c]pyridin-8-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)c2cc(O)c(O)c(c2)C(=O)N[C@H]3COC(=O)[C@H](COC(=O)[C@H](COC3=O)NC(=O)c4cc(cc(O)c4O)[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)NC(=O)c6cccc(O)c6O	A1IWM	salmochelin s4
CN([C@@H](COc1ccccc1)c2cc[n+](cc2)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)C(=O)N[C@@H]7COCC7(F)F	A1IWN	[[(2~{s},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-[4-[(1~{r})-1-[[(3~{r})-4,4-bis(fluoranyl)oxolan-3-yl]carbamoyl-methyl-amino]-2-phenoxy-ethyl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Clc1cnc(nc1O[C@@H]2CCNC2)n3cnc4ccccc34	A1IWO	1-[5-chloranyl-4-[(3~{r})-pyrrolidin-3-yl]oxy-pyrimidin-2-yl]benzimidazole
Cc1onc(CN)c1	A1IWR	(5-methyl-1,2-oxazol-3-yl)methanamine
NC1=CC(=O)NN1	A1IWS	5-azanyl-1,2-dihydropyrazol-3-one
NC(=N)CC(N)=O	A1IWT	3-azanyl-3-azanylidene-propanamide
NCc1ccc(N)nc1	A1IWU	5-(aminomethyl)pyridin-2-amine
O[C@@H]1CCCNC1	A1IWV	(3~{r})-piperidin-3-ol
CC(C)/C(N)=N/O	A1IWW	2-methyl-~{n}'-oxidanyl-propanimidamide
COc1ccc(cc1Cl)N([C@H](C(=O)NCCc2ccc(cc2)[S](N)(=O)=O)c3sccc3)C(=O)CCl	A1IWX	(2~{r})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{n}-[2-(4-sulfamoylphenyl)ethyl]-2-thiophen-2-yl-ethanamide
COc1ccc(cc1Cl)N([C@H](C(=O)NCc2ccccc2)c3ccc(cc3)[S](N)(=O)=O)C(=O)C#C[Si](C)(C)C	A1IWY	~{n}-(3-chloranyl-4-methoxy-phenyl)-~{n}-[(1~{s})-2-oxidanylidene-2-[(phenylmethyl)amino]-1-(4-sulfamoylphenyl)ethyl]-3-trimethylsilyl-prop-2-ynamide
C[C@@H]1CC\C=C(C)/C=C/[C@H](CC1)C(C)C	A1IWZ	(1~{z},3~{e},5~{r},8~{s})-2,8-dimethyl-5-propan-2-yl-cyclodeca-1,3-diene
OC(=O)C[C@H](c1ccc2OCCOc2c1)c3ccc4ccc(OCC(=O)NC5CCCCC5)cc4c3	A1IX0	(3~{s})-3-[7-[2-(cyclohexylamino)-2-oxidanylidene-ethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
OC(=O)C[C@H](c1ccc2OCCOc2c1)c3ccc4ccc(OCC(=O)NC5CCCCCC5)cc4c3	A1IX1	(3~{s})-3-[7-[2-(cycloheptylamino)-2-oxidanylidene-ethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
OC(=O)C1CCN(CC1)c2cccc(OCC(=O)NC3CCCCC3)c2	A1IX2	1-[3-[2-(cyclohexylamino)-2-oxidanylidene-ethoxy]phenyl]piperidine-4-carboxylic acid
OC(=O)CCc1ccc2ccc(OCC(=O)NC3CCCCCC3)cc2c1	A1IX3	3-[7-[2-(cycloheptylamino)-2-oxidanylidene-ethoxy]naphthalen-2-yl]propanoic acid
Cc1cc2OCOc2cc1[C@@H](CC(O)=O)c3ccc4ccc(OCC(=O)NC5CCCCCC5)cc4c3	A1IX4	(3~{s})-3-[7-[2-(cycloheptylamino)-2-oxidanylidene-ethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid
COC(=O)CCNc1cc(ccc1O)[S](N)(=O)=O	A1IX5	methyl 3-[(2-oxidanyl-5-sulfamoyl-phenyl)amino]propanoate
Cc1ccc(CNC(=O)C2CCN(CC2)C(=O)c3cc(Cl)ccc3Cl)cc1	A1IX7	1-[2,5-bis(chloranyl)phenyl]carbonyl-~{n}-[(4-methylphenyl)methyl]piperidine-4-carboxamide
C[C@H](NC(=O)C1(F)CCN(CC1)C(=O)c2cc(ccc2F)c3cnn(C)c3)c4c(F)cccc4Cl	A1IX9	~{n}-[(1~{s})-1-(2-chloranyl-6-fluoranyl-phenyl)ethyl]-4-fluoranyl-1-[2-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]carbonyl-piperidine-4-carboxamide
O=C1CC[C@H](Sc2ccccc2)C(=O)N1	A1IXA	(3s)-3-phenylsulfanylpiperidine-2,6-dione
O[C@@]1(CN2CCC1CC2)C#C	A1IXB	(3~{r})-3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol
O[C@@H]1CN2CCC1CC2	A1IXC	(3~{s})-1-azabicyclo[2.2.2]octan-3-ol
CNC(=O)c1ccc(cc1)n2nc(Cn3cccn3)nc2C4=CN(C)C(=O)c5ccccc45	A1IXD	~{n}-methyl-4-[5-(2-methyl-1-oxidanylidene-isoquinolin-4-yl)-3-(pyrazol-1-ylmethyl)-1,2,4-triazol-1-yl]benzamide
Cc1ccc(cc1)n2c(C)nnc2SCC(=O)N3CCOCCC34COC4	A1IXE	1-(2,8-dioxa-5-azaspiro[3.6]decan-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
COC(=O)C1(CC(C)(C)OC(C)(C)C1)NCC(=O)Nc2sc(C)nn2	A1IXF	methyl 2,2,6,6-tetramethyl-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxidanylidene-ethyl]amino]oxane-4-carboxylate
Cc1c(C)c2O[P](O)(=O)Oc3c(C)c(C)c4O[P](O)(=O)Oc5c(C)c(C)c6O[P](O)(=O)Oc1c7Cc6c5Cc4c3Cc27	A1IXG	phosphated-cyclotrixylohydroquinoylene
Cc1c(cccc1c2ccc3OCCOc3c2)/C=C/c4cc(CN[C@](C)(CO)C(O)=O)ccc4C(F)(F)F	A1IXH	(2~{r})-2-[[3-[(~{e})-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-oxidanyl-propanoic acid
Nc1nc(O)c2[nH]cc([C@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1	A1IXI	9-deazaguanosine-5'-monophosphate
[Ru]=C1[Se]c2ccccc2N1Cc3ccccc3	A1IXJ	[3-(phenylmethyl)-1,3-benzoselenazol-2-ylidene]ruthenium
[Ru]=C1Sc2ccccc2N1Cc3ccccc3	A1IXK	[3-(phenylmethyl)-1,3-benzothiazol-2-ylidene]ruthenium
Clc1cccc(N2CCN(CCCCNC(=O)N3C(=O)Nc4ccc(cc34)c5cccnc5)CC2)c1Cl	A1IXL	~{n}-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butyl]-2-oxidanylidene-6-pyridin-3-yl-3~{h}-benzimidazole-1-carboxamide
Clc1cccc(N2CCN(CCCNC(=O)N3C(=O)Nc4ccc(cc34)c5cccnc5)CC2)c1Cl	A1IXM	~{n}-[3-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]propyl]-2-oxidanylidene-6-pyridin-3-yl-3~{h}-benzimidazole-1-carboxamide
O=C(NCCCN1CCN(CC1)c2ccccc2)N3C(=O)Nc4ccc(cc34)c5cccnc5	A1IXN	2-oxidanylidene-~{n}-[3-(4-phenylpiperazin-1-yl)propyl]-6-pyridin-3-yl-3~{h}-benzimidazole-1-carboxamide
Nc1sc2cc(ccc2n1)C(=O)NCCc3ccc(Cl)c(Cl)c3	A1IXO	2-azanyl-~{n}-[2-(3,4-dichlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide
Nc1sc2cc(ccc2n1)C(=O)NCCc3cccc(Cl)c3	A1IXP	2-azanyl-~{n}-[2-(3-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide
Nc1sc2cc(ccc2n1)C(=O)NCCc3ccc(Cl)cc3	A1IXQ	2-azanyl-~{n}-[2-(4-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide
Nc1sc2cc(ccc2n1)C(=O)NCCc3cccc(Br)c3	A1IXR	2-azanyl-~{n}-[2-(3-bromophenyl)ethyl]-1,3-benzothiazole-6-carboxamide
Nc1sc2cc(ccc2n1)C(=O)NCCc3ccc(Br)cc3	A1IXS	2-azanyl-~{n}-[2-(4-bromophenyl)ethyl]-1,3-benzothiazole-6-carboxamide
ClCC(=O)NC1=CC(=O)NC2=C1CCCN2	A1IXV	2-chloranyl-~{n}-(2-oxidanylidene-5,6,7,8-tetrahydro-1~{h}-1,8-naphthyridin-4-yl)ethanamide
CN(C)C1(CCOCC1)CNC(=O)c2ccc3n(ccc3c2)C(=O)c4ccccc4	A1IXX	~{n}-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(phenylcarbonyl)indole-5-carboxamide
OC(=O)C[C@H](c1ccc2OCOc2c1)c3ccc4ccc(OCC(=O)NC5CCCCC5)cc4c3	A1IXY	(3~{s})-3-(1,3-benzodioxol-5-yl)-3-[7-[2-(cyclohexylamino)-2-oxidanylidene-ethoxy]naphthalen-2-yl]propanoic acid
OC(=O)C[C@H](c1ccc2OCOc2c1)c3ccc4ccc(OCC(=O)N[C@@H]5CCCC=C5)cc4c3	A1IXZ	(3~{s})-3-(1,3-benzodioxol-5-yl)-3-[7-[2-[[(1~{r})-cyclohex-2-en-1-yl]amino]-2-oxidanylidene-ethoxy]naphthalen-2-yl]propanoic acid
CCCN[C@]1(NC)O[C@@H]2[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)O[C@@H]2S1	A1IY0	[[(2~{r},3~{a}~{r},5~{r},6~{r},6~{a}~{r})-2-(methylamino)-6-oxidanyl-2-(propylamino)-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-5-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
NC(=O)[C@@H]1CC[C@H](CN1C=O)NO	A1IY4	(2s,5r)-1-methanoyl-5-(oxidanylamino)piperidine-2-carboxamide
O[C@H]1CC(=O)N[C@@H](Cc2cccnc2)C(=O)NCCCCCCCCCCCCCC(=O)N[C@H]1Cc3ccccc3	A1IY5	(3~{s},7~{s},8~{s})-7-oxidanyl-8-(phenylmethyl)-3-(pyridin-3-ylmethyl)-1,4,9-triazacyclotricosane-2,5,10-trione
N[C@@H](CC[Se]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(N)nc23)C(N)=O	A1IY6	se-2,6-diaminopurinribosyl-selenohomocysteineamide
Cc1ccc(cc1O)c2[nH]nc3ccccc23	A1IY7	5-(2~{h}-indazol-3-yl)-2-methyl-phenol
C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)c4cccc(Oc5ccccc5)c4	A1IY9	(s)-fenoprofenoyl-coa
CN(C)C1(CC1)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](COCCN3CCC(CC3)c4cc5c(cc4OC[C@@H]6CCCO6)n7c(NC(=O)c8c(Br)cccc78)[n+]5C9CCCC9)c%10ccc(cc%10)c%11scnc%11C)C(C)(C)C	A1IYB	(2~{s},4~{r})-~{n}-[(1~{r})-2-[2-[4-[4-bromanyl-7-cyclopentyl-5-oxidanylidene-10-[[(2~{s})-oxolan-2-yl]methoxy]-6~{h}-benzimidazolo[1,2-a]quinazolin-9-yl]piperidin-1-yl]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{s})-2-[[1-(dimethylamino)cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
OC(=O)COc1cccc(c1)[C@H]2OC(=O)C(=C2c3ccc(Br)cc3)O	A1IYE	2-[3-[(2~{r})-3-(4-bromophenyl)-4-oxidanyl-5-oxidanylidene-2~{h}-furan-2-yl]phenoxy]ethanoic acid
Fc1cc2CN(CCn3cc(c(c1)c23)C4=C(C(=O)NC4=O)c5cnc6ccccn56)C(=O)N7CCCCC7	A1IYF	ly-2090314
O=C1COc2ccc(OCCCN[C@H]3CCN(C3)c4ccccc4c5cscc5)cc2N1	A1IYG	6-[3-[[(3~{s})-1-(2-thiophen-3-ylphenyl)pyrrolidin-3-yl]amino]propoxy]-4~{h}-1,4-benzoxazin-3-one
Fc1cc2CN(C=Cn3cc(c(c1)c23)C4=C(C(=O)NC4=O)c5cnc6ccccn56)C(=O)N7CCCCC7	A1IYH	3-(6-fluoranyl-10-piperidin-1-ylcarbonyl-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4,6,8(13),11-pentaen-3-yl)-4-imidazo[1,2-a]pyridin-3-yl-pyrrole-2,5-dione
Cc1ccc(N[C@H]2CCN(C2=O)c3ccccc3Cl)cc1C(N)=O	A1IYK	5-[[(3s)-1-(2-chlorophenyl)-2-oxidanylidene-pyrrolidin-3-yl]amino]-2-methyl-benzamide
CC(C)C[C@H](NC(=O)c1cccc2cccnc12)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O	A1IYL	~{n}-[(2~{s})-4-methyl-1-oxidanylidene-1-[[(2~{s})-1-oxidanylidene-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]quinoline-8-carboxamide
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCCC[NH+]5CCC(CC5)c6ccc7N8C(=NC(=O)c9c(Br)cccc89)N(C%10CCCC%10)c7c6)c2	A1IYM	(2~{s},4~{r})-~{n}-[[2-[4-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-6~{h}-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{s})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CN(C1CC1)c2nc(nc3CCN(CCc23)C4=NC(=O)c5c(Br)cccc5O4)N6CCN(CCOCCOCCOc7cc(ccc7CNC(=O)[C@@H]8C[C@@H](O)CN8C(=O)[C@@H](NC(=O)C9(F)CC9)C(C)(C)C)c%10scnc%10C)CC6	A1IYN	(2~{s},4~{r})-~{n}-[[2-[2-[2-[2-[4-[7-(5-bromanyl-4-oxidanylidene-2,3-dihydro-1,3-benzoxazin-2-yl)-4-[cyclopropyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{s})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CN1C(=CN2C1=NC(=O)c3c(Br)cccc23)CN4CC[NH+](CCOCCOc5cc(ccc5CNC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@@H](NC(=O)C7(F)CC7)C(C)(C)C)c8scnc8C)CC4	A1IYO	(2~{s},4~{r})-~{n}-[[2-[2-[2-[4-[(6-bromanyl-3-methyl-5-oxidanylidene-4~{h}-imidazo[1,2-a]quinazolin-2-yl)methyl]piperazin-1-yl]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{s})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CN(C[C@H]1CCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3	A1IYP	~{n}-methyl-~{n}-[[(3~{s})-1-(phenylmethyl)pyrrolidin-3-yl]methyl]naphthalene-2-sulfonamide
CN(C[C@@H]1CCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3	A1IYQ	~{n}-methyl-~{n}-[[(3~{r})-1-(phenylmethyl)pyrrolidin-3-yl]methyl]naphthalene-2-sulfonamide
NCCONC(=O)[C@@H]1CC[C@H](CN1C=O)NO	A1IYS	(2s,5r)-n-(2-azanylethoxy)-1-methanoyl-5-(oxidanylamino)piperidine-2-carboxamide
COc1ccc(cc1O)\C=C\2SC(NC\2=O)=Nc3ccccc3C	A1IYU	(2~{z},5~{z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
COc1ccc(cc1O)\C=C\2SC(NC\2=O)=Nc3cccc(C)c3	A1IYV	(2~{z},5~{z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
COc1ccc(cc1O)\C=C\2SC(NC\2=O)=Nc3cccc(O)c3	A1IYW	(2~{z},5~{z})-2-(3-hydroxyphenyl)imino-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-1,3-thiazolidin-4-one
COc1ccc(cc1)N=C2NC(=O)/C(S2)=C/c3ccc(OC)c(O)c3	A1IYX	(2~{z},5~{z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
COc1ccc(cc1O)\C=C\2SC(NC\2=O)=Nc3cccc(F)c3	A1IYY	(2~{z},5~{z})-2-(3-fluorophenyl)imino-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-1,3-thiazolidin-4-one
COc1ccc(cc1O)\C=C\2SC(NC\2=O)=Nc3cccc(Cl)c3	A1IYZ	(2~{z},5~{z})-2-(3-chlorophenyl)imino-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-1,3-thiazolidin-4-one
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CCCNC(=N)NCCC[C@H](NC(=O)OCc4ccccc4)C(=O)OCc5ccccc5)[C@@H](O)[C@H]3O	A1IZ2	(phenylmethyl) (2s)-5-[[n-[3-[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]carbamimidoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate
COC[C@@H]1CCCN(CCNC(=O)c2cc3nn(CC4CCCCC4)cc3cc2Oc5ccc(F)cc5F)C1	A1IZ3	5-[2,4-bis(fluoranyl)phenoxy]-2-(cyclohexylmethyl)-~{n}-[2-[(3~{r})-3-(methoxymethyl)piperidin-1-yl]ethyl]indazole-6-carboxamide
Clc1ccc2oc(nc2n1)N3CCN(CC3)C(=O)c4ccc5nc(oc5c4)c6cnccc6C7(CC7)C8CCC8	A1IZ4	[4-(5-chloranyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[2-[4-(1-cyclobutylcyclopropyl)pyridin-3-yl]-1,3-benzoxazol-6-yl]methanone
OCc1ccc(cc1[N+]([O-])=O)c2cc(on2)c3cnc(c(O)c3)C(=O)NCC(O)=O	A1IZ5	n-[(5p)-3-hydroxy-5-{(3p)-3-[4-(hydroxymethyl)-3-nitrophenyl]-1,2-oxazol-5-yl}pyridine-2-carbonyl]glycine
O=C1NC(=Nc2ccccc12)N3CCN(CC3)C(=O)c4ccc5nc(oc5c4)c6cccnc6	A1IZ6	2-[4-[(2-pyridin-3-yl-1,3-benzoxazol-6-yl)carbonyl]piperazin-1-yl]-3~{h}-quinazolin-4-one
CCC(=O)N1Cc2nc(n(c2C1)c3ccncn3)c4cccc(Oc5nc(F)ccc5Cl)c4	A1IZ7	1-[2-[3-(3-chloranyl-6-fluoranyl-pyridin-2-yl)oxyphenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
CCC(=O)N1Cc2nc(n(c2C1)c3ccncn3)c4cc(c(F)cc4F)c5cccc6ocnc56	A1IZ8	1-[2-[5-(1,3-benzoxazol-4-yl)-2,4-bis(fluoranyl)phenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
CCC(=O)N1Cc2nc(n(c2C1)c3ccncn3)c4cc(c(F)cn4)c5ccccc5F	A1IZ9	1-[2-[5-fluoranyl-4-(2-fluorophenyl)pyridin-2-yl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)c4ccc(c(F)c4)c5ccccc5	A1IZA	(s)-flurbiprofenoyl-coa
CCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	A1IZB	(s)-2-methyldecanoyl-coa
COc1ccc(cc1Cl)N([C@H](C(=O)NCc2ccccc2)c3ccc(cc3)[S](N)(=O)=O)C(=O)C#C	A1IZC	~{n}-(3-chloranyl-4-methoxy-phenyl)-~{n}-[(1~{s})-2-oxidanylidene-2-[(phenylmethyl)amino]-1-(4-sulfamoylphenyl)ethyl]prop-2-ynamide
C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)c4cccc(c4)C(=O)c5ccccc5	A1IZD	(s)-ketoprofenoyl-coa
Oc1ccccc1\C=C\C=[N+]/2CCC[C@H]/2C=O	A1IZH	(1~{z},2~{s})-1-[(~{e})-3-(2-hydroxyphenyl)prop-2-enylidene]-1$l^{4}-azolidine-2-carbaldehyde
CN(CCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(=N)NCCC[C@H](NC(=O)OCc4ccccc4)C(=O)OCc5ccccc5	A1IZI	(phenylmethyl) (2s)-5-[[n-[3-[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]-n-methyl-carbamimidoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate
COc1nc(cnc1CNC[C@@H]2CCC(=O)N2)c3cccc(c3Cl)c4cccc(c4Cl)c5cnc(CNC[C@@H]6CCC(=O)N6)c(OC)n5	A1IZJ	(5~{s})-5-[[[5-[2-chloranyl-3-[2-chloranyl-3-[6-methoxy-5-[[[(2~{s})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxy-pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CC(=O)N1CCCN(CC1)C(=O)c2ccc(c(C)c2)c3ccccc3	A1IZK	1-[4-(3-methyl-4-phenyl-phenyl)carbonyl-1,4-diazepan-1-yl]ethanone
OC[C@]1(O)OC[C@@H](O)[C@H]1O	A1IZL	(2~{s},3~{r},4~{r})-2-(hydroxymethyl)oxolane-2,3,4-triol
Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2c(F)cccc2F	A1IZM	[2,6-bis(fluoranyl)phenyl]-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone
COC(=O)c1occ(c1)c2ccc(NC(=O)CCCOc3cc4N=C[C@@H]5CCCN5C(=O)c4cc3OC)cc2	A1IZN	methyl 4-[4-[4-[[(6as)-2-methoxy-11-oxidanylidene-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]furan-2-carboxylate
O[S](=O)(=O)Oc1cc(O[S](O)(=O)=O)c2cc1Cc3cc(c(O[S](O)(=O)=O)cc3O[S](O)(=O)=O)c4ccc(cc4)c5cc(Cc6cc(c(O[S](O)(=O)=O)cc6O[S](O)(=O)=O)c7ccc(cc7)c8cc(Cc9cc(c(O[S](O)(=O)=O)cc9O[S](O)(=O)=O)c%10ccc2cc%10)c(O[S](O)(=O)=O)cc8O[S](O)(=O)=O)c(O[S](O)(=O)=O)cc5O[S](O)(=O)=O	A1IZO	sulfato-terphen[3]arene complex
Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1c5cccc(c5C)c6oc7c(C=N)cc(CN8CC[C@H](C8)C(O)=O)cc7n6	A1IZP	(3~{r})-1-[[7-(iminomethyl)-2-[2-methyl-3-[2-methyl-3-[[3-[[(3~{r})-3-oxidanylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
ClCC(=O)NC1=CC(=O)Nc2[nH]ccc12	A1IZQ	2-chloranyl-~{n}-(6-oxidanylidene-1,7-dihydropyrrolo[2,3-b]pyridin-4-yl)ethanamide
CC(C)c1ccc2NC(=N[S](=O)(=O)c2c1)Nc3cc(Cl)c(O)c(Cl)c3	A1IZR	4-[[1,1-bis(oxidanylidene)-7-propan-2-yl-4~{h}-1$l^{6},2,4-benzothiadiazin-3-yl]amino]-2,6-bis(chloranyl)phenol
CN1C(=O)NC(=O)C(=C1c2ccc(cc2C)c3cccn4ccnc34)C	A1IZU	6-(4-imidazo[1,2-a]pyridin-8-yl-2-methyl-phenyl)-1,5-dimethyl-pyrimidine-2,4-dione
CN1C(=O)NC(=O)C(=C1c2ncc(Oc3nccc4occc34)cc2F)C	A1IZV	6-(3-fluoranyl-5-furo[3,2-c]pyridin-4-yloxy-pyridin-2-yl)-1,5-dimethyl-pyrimidine-2,4-dione
COc1cccc(c1)c2cc(ccc2Nc3nc(N[C@H]4CCN(C4)c5cccnn5)c6ccccc6n3)C(O)=O	A1IZW	3-(3-methoxyphenyl)-4-[[4-[[(3~{s})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]benzoic acid
CNc1nc(Nc2ccc(cc2c3cccc(c3F)C(F)(F)F)C(O)=O)nc4ccc(cc14)C(C)C	A1IZX	3-[2-fluoranyl-3-(trifluoromethyl)phenyl]-4-[[4-(methylamino)-6-propan-2-yl-quinazolin-2-yl]amino]benzoic acid
Clc1ccc2oc(nc2n1)N3CCN(CC3)C(=O)c4ccc5nc(oc5c4)c6cnccc6C7CCCC7	A1IZY	[4-(5-chloranyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[2-(4-cyclopentylpyridin-3-yl)-1,3-benzoxazol-6-yl]methanone
CCCN(Cc1ccccc1)c2nc(Cl)nc3n(cnc23)[C@@H]4O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]4O	A1IZZ	[[(2~{r},3~{s},4~{r},5~{r})-5-[2-chloranyl-6-[(phenylmethyl)-propyl-amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
OB(CN[S](=O)(=O)Cc1cccc(c1)C(O)=O)O[P](O)(O)=O	A1J	3-(5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl)benzoic acid
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](C\C=C\c1ccccc1)NC(=O)c2ccc(CNC(=O)CN3CCN(CCN(CCN(CC3)CC(O)=O)CC(O)=O)CC(O)=O)cc2)C(O)=O)C(O)=O	A1J0C	(((s)-1-carboxy-5-((s,e)-5-phenyl-2-(4-((2-(4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetamido)methyl)benzamido)pent-4-enamido)pentyl)carbamoyl)-l-glutamic acid
CC(C)(CC(O)=O)[C@H](N)C(O)=O	A1J0G	dimethyl-glutamic acid
Nc1ncnc2n(cnc12)[C@H]3CNC[C@@H](CO)O3	A1J0V	[(2~{s},6~{r})-6-(6-aminopurin-9-yl)morpholin-2-yl]methanol
CNC(=O)CN	A1J16	2-azanyl-~{n}-methyl-ethanamide
OCCCCCC(=O)N1Cc2ccc(NC(=O)c3ccc(CN(C4CC4)C(=O)c5ccc6NC(=O)COc6c5)cc3)cc2C=C1	A1J20	~{n}-cyclopropyl-~{n}-[[4-[[2-(6-oxidanylhexanoyl)-1~{h}-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxidanylidene-4~{h}-1,4-benzoxazine-7-carboxamide
C[C@H](\C=C/C1=NC(=O)COC1)C(=O)N(Cc2ccc(cc2)C(=O)Nc3cccc(CCN(C)C(=O)c4ccc(CO)cc4)c3)C5CC5	A1J21	4-[[cyclopropyl-[(~{z})-2-methyl-4-(5-oxidanylidene-2~{h}-1,4-oxazin-3-yl)but-3-enoyl]amino]methyl]-~{n}-[3-[2-[[4-(hydroxymethyl)phenyl]carbonyl-methyl-amino]ethyl]phenyl]benzamide
COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	A1J2J	ubiquinone-6
COc1cccc2Nc3c(cnc4cc(OCCOCCN5CCN(C)CC5)c(OCCOCCOc12)cc34)C#N	A1J3A	3^{3}-methoxy-1^{7}-(2-(2-(4-methylpiperazin-1-yl)ethoxy)ethoxy)-4,7,10-trioxa-2-aza-1(4,6)-quinolina-3(1,2)-benzenacyclodecaphane-1^{3}-carbonitrile
COc1cc2ncc(C#N)c3Nc4ccccc4OCCOCCOc1cc23	A1J3B	1^{7}-methoxy-4,7,10-trioxa-2-aza-1(4,6)-quinolina-3(1,2)-benzenacyclodecaphane-1^{3}-carbonitrile
COCc1nn(Cc2ccc(CN3C=CC=CC3=O)cc2)cc1C(=O)NCc4nccc(OC)c4F	A1J3F	n-[(3-fluoranyl-4-methoxy-pyridin-2-yl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxidanylidenepyridin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CCCCCCCC[C@H](O)CCCCCCCCC(O)=O	A1J4E	(s)-10-hydroxystearic acid
CC(C)N1CCN2C(=NC(=O)C(=C2C1=O)O)CC3(CCCCC3)c4ccccc4	A1J4F	9-oxidanyl-6-[(1-phenylcyclohexyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
Cn1nc(Nc2nc(N[C@H]3[C@H](O)Cc4ccccc34)nc5[nH]ncc25)cc1C(C)(C)C	A1J52	(1~{r},2~{r})-1-[[4-[(5-~{tert}-butyl-1-methyl-pyrazol-3-yl)amino]-1~{h}-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1~{h}-inden-2-ol
COc1cc2sc(cc2cc1SCSc3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O	A1JA0	4-[6-methoxy-5-[[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzothiophen-5-yl]sulfanylmethylsulfanyl]-1-benzothiophen-2-yl]-4-oxidanylidene-butanoic acid
CC(=O)NC[C@@H]1CCN(CC1)Cc2cc(CN3CC[C@H](CC3)C4CCN(CC4)C(=O)CN)cc(c2)c5cc(Cl)cc(Cl)c5	A1JA1	~{n}-[[1-[[3-[[4-[1-(2-azanylethanoyl)piperidin-4-yl]piperidin-1-yl]methyl]-5-[3,5-bis(chloranyl)phenyl]phenyl]methyl]piperidin-4-yl]methyl]ethanamide
Clc1cc(Cl)cc(c1)c2cc(CN3CCN(CC3)c4ccncc4)cc(CN5CCN(CC5)c6ccncc6)c2	A1JA2	1-[[3-[3,5-bis(chloranyl)phenyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-4-yl-piperazine
CC(=O)NCC1CCN(CC1)Cc2cc(CN3CCN(CC3)c4ccncc4)cc(c2)c5cc(Cl)cc(Cl)c5	A1JA3	~{n}-[[1-[[3-[3,5-bis(chloranyl)phenyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]ethanamide
COC(=O)C[C@@H]1CCN(CC1)Cc2cc(CN3CC[C@@H](CC3)CC(=O)OC)cc(c2)c4cc(Cl)cc(Cl)c4	A1JA4	methyl 2-[1-[[3-[3,5-bis(chloranyl)phenyl]-5-[[4-(2-methoxy-2-oxidanylidene-ethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]ethanoate
FC(F)(F)C(=O)NC[C@@H]1CCN(CC1)Cc2cc(CN3CC[C@H](CC3)C4CCNCC4)cc(c2)c5cc(Cl)cc(Cl)c5	A1JA5	~{n}-[[1-[[3-[3,5-bis(chloranyl)phenyl]-5-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]-2,2,2-tris(fluoranyl)ethanamide
CN1CCC(CC1)N2CCN(CC2)Cc3cc(CN4CCC(CC4)CNC(C)=O)cc(c3)c5cc(Cl)cc(Cl)c5	A1JA6	~{n}-[[1-[[3-[3,5-bis(chloranyl)phenyl]-5-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]methyl]ethanamide
CO[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O[C@H](CO)[C@H]3NC(C)=O)O[C@@H]4[C@@H](O)[C@@H](NC(N)=N)O[C@@H](CO)[C@@H]4OC(N)=O)[C@@H]2O	A1JA7	[(2~{s},3~{s},4~{r},5~{r},6~{s})-4-[(2~{s},3~{r},4~{s},5~{r},6~{s})-5-acetamido-6-(hydroxymethyl)-4-[(2~{r},3~{r},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-4-[(2~{s},3~{r},4~{r},5~{r},6~{r})-6-(hydroxymethyl)-5-methoxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-oxan-2-yl]oxy-6-carbamimidamido-2-(hydroxymethyl)-5-oxidanyl-oxan-3-yl] carbamate
OC(=O)c1coc2ccccc12	A1JA8	1-benzofuran-3-carboxylic acid
O[S](=O)(=O)c1cc(Cl)sc1Cl	A1JA9	2,5-dichlorothiophene-3-sulfonic acid
NCc1sc(cn1)C(=O)Nc2c[nH]c(c2)C(N)=O	A1JAA	~{n}-(5-aminocarbonyl-1~{h}-pyrrol-3-yl)-2-(aminomethyl)-1,3-thiazole-5-carboxamide
CC(C)(C)CNc1ccccn1	A1JAB	~{n}-(2,2-dimethylpropyl)pyridin-2-amine
Cn1nnnc1NC(=O)c2sc(C)nc2	A1JAC	2-methyl-~{n}-(1-methyl-1,2,3,4-tetrazol-5-yl)-1,3-thiazole-5-carboxamide
O=[W]1234O[Mn]56O[W]78(=O)(O1)O[W]9%10%11(=O)O[W]%12%13(=O)(O5)O[W]%14%15(=O)(O6)O[W]%16%17(=O)(O2)O[W]%18%19(=O)(O3)O[W](=O)(O7)(O9)(O[W]%20%21%22(=O)O[W]%23%24(=O)(O%10)O[W]%25%26(=O)(O%12)O[W]%27%28(=O)(O%14)O[W]%29%30(=O)(O%16)O[W]%31(=O)(O%18)(O%20)O[W]%32%33(=O)(O%29)O[W]%34(=O)(O%27)(O%25)O[W](=O)(O%23)(O%21)(O%32)[O++]%33%34[PH]([O+]%28%30)([O+]%24%26)[O+]%22%31)[O+]%19[PH]([O+]48)([O+]%15%17)[O+]%11%13	A1JAD	manganese substituted wells-dawson polyoxometalate
COc1cc(ccc1CNC(CO)(CO)CO)c2cccc(c2Cl)c3cccc(NC(=O)c4ccc(CNC(CO)(CO)CO)cn4)c3Cl	A1JAE	~{n}-[2-chloranyl-3-[2-chloranyl-3-[4-[[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]methyl]-3-methoxy-phenyl]phenyl]phenyl]-5-[[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]methyl]pyridine-2-carboxamide
CNc1nc(Nc2cn(C)nc2C)c(nc1c3cncc4n(C)cnc34)C(N)=O	A1JAF	3-[(1,3-dimethylpyrazol-4-yl)amino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide
COCCOCCOCC(O)=O	A1JAG	2-[2-(2-methoxyethoxy)ethoxy]ethanoic acid
CNC(=N)NCCCCNC(=N)N[C@H]1O[C@@H](CO)[C@H](OC(N)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](NC(C)=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](OC)[C@H](O)[C@H]4O)[C@H]3O)[C@H]2O)[C@H]1O	A1JAI	[(2~{s},3~{s},4~{r},5~{r},6~{s})-4-[(2~{s},3~{r},4~{s},5~{r},6~{s})-5-acetamido-6-(hydroxymethyl)-4-[(2~{r},3~{r},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-4-[(2~{s},3~{r},4~{r},5~{r},6~{r})-6-(hydroxymethyl)-5-methoxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-oxan-2-yl]oxy-2-(hydroxymethyl)-6-[[~{n}-[4-[(~{n}-methylcarbamimidoyl)amino]butyl]carbamimidoyl]amino]-5-oxidanyl-oxan-3-yl] carbamate
OC(=O)Cc1cccc(CSCC(=O)CSCC2CCNCC2)c1	A1JAK	2-[3-[[2-oxidanylidene-3-(piperidin-4-ylmethylsulfanyl)propyl]sulfanylmethyl]phenyl]ethanoic acid
OC(=O)[C@@H]1CN(CCN1)C(=O)C2CCCCC2	A1JAL	(2s)-4-cyclohexylcarbonylpiperazine-2-carboxylic acid
CNCCCSCc1cccc(CSCc2cccc(CC(O)=O)c2)n1	A1JAM	2-[3-[[6-[3-(methylamino)propylsulfanylmethyl]pyridin-2-yl]methylsulfanylmethyl]phenyl]ethanoic acid
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO[P](O)(=O)OCCN)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	A1JAN	archaetidylethanolamine
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OCC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	A1JAO	archaetidylinositol
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OCC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	A1JAP	2-hydroxy-archaetidylinositol
C[C@@H]1O[C@H](N)[C@@H](O)[C@H](O)[C@@H]1O	A1JAQ	1-amino-1,6-dideoxy-beta-l-galacto-hexopyranose
OC(=O)c1ccc2[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3[C@@H](Nc2c1)c5cc(cc(c5)C(F)(F)F)C(F)(F)F	A1JAT	(6r,6ar,7s,10r,10as)-6-(3,5-bis(trifluoromethyl)phenyl)-5,6,6a,7,8,9,10,10a-octahydro-7,10-methanophenanthridine-3-carboxylic acid
OCCc1ccc(NC(=O)C(F)(F)F)cc1	A1JAY	2,2,2-tris(fluoranyl)-~{n}-[4-(2-hydroxyethyl)phenyl]ethanamide
Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCOCCn4cc(COC[C@H]5CN(Cc6ccccn6)C(=O)[C@@H]7CCC[C@H]5N7[S](=O)(=O)c8cc(Cl)cc(Cl)c8)nn4)N=C(c9ccc(Cl)cc9)c2c1C	A1JAZ	~{n}-[2-[2-[4-[[(1~{s},5~{s},6~{r})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-2-oxidanylidene-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl]methoxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethyl]-2-[(9~{s})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanamide
Oc1ccc(cc1O)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc(N4CCC4)c5nonc35	A1JB0	4-[4-[[7-(azetidin-1-yl)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol
COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ccc(N(Cc3[nH]nnn3)[S](=O)(=O)c4ccc(OC)cc4)c5ccccc25	A1JB1	2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-(1~{h}-1,2,3,4-tetrazol-5-ylmethyl)amino]naphthalen-1-yl]amino]ethanoic acid
CN(C)c1ccc(c2nonc12)[S](=O)(=O)N3CCN(CC3)[S](=O)(=O)c4cc(O)c(O)cc4c5cccnc5	A1JB2	4-[4-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonyl-5-pyridin-3-yl-benzene-1,2-diol
Nc1ccc(c2nonc12)[S](=O)(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(O)c(O)c4	A1JB3	4-[4-[(7-azanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol
NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3ccc(OC(F)(F)F)c(Cl)c3)c4ccncc24	A1JB4	5-[2-[4-[[3-chloranyl-4-(trifluoromethyloxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
COc1ccc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(OC)cc3)C(=O)CCl)cc1	A1JB9	4-(2-chloranylethanoyl)-~{n}-[(4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-piperazine-2-carboxamide
Cc1c(Cl)sc(Cl)c1[S](N)(=O)=O	A1JBA	2,5-dichloro-4-methylthiophene-3-sulfonamide
N[S](=O)(=O)c1cscc1	A1JBB	thiophene-3-sulfonamide
N[S](=O)(=O)c1ccc(Cl)c(Cl)c1	A1JBC	3,4-dichlorobenzenesulfonamide
CC(C)(C)c1ccc(OCC(N)=O)cc1	A1JBE	2-(4-~{tert}-butylphenoxy)acetamide
FC(F)(F)c1ccc2C(=O)C=CNc2c1	A1JBF	7-(trifluoromethyl)-1~{h}-quinolin-4-one
COc1ccccc1c2sc(N)nn2	A1JBG	5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine
COCc1cc(O)oc2nnc(C)c12	A1JBH	4-(methoxymethyl)-3-methyl-pyrano[2,3-c]pyrazol-6-ol
COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OC[C@@H]5COCCO5	A1JBI	3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2~{s})-1,4-dioxan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
Cn1ncc2c(NCc3cccnc3)nc(nc12)c4cccc(NC(=S)Nc5cccc(c5)C(F)(F)F)c4	A1JBJ	1-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
COc1ccc(cc1)[C@H]2CC(=O)c3c(O)cc(O)cc3O2	A1JBK	(2~{r})-2-(4-methoxyphenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one
OC(=O)Cc1sc(nc1c2ccc(Cl)cc2)c3ccccc3	A1JBL	2-[4-(4-chlorophenyl)-2-phenyl-1,3-thiazol-5-yl]ethanoic acid
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[n+]2cccc(c2)C(O)=O	A1JBN	n-(beta-d-glucosyl)nicotinate
OC[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](OCCc3ccc(NC(=O)C(F)(F)F)cc3)O[C@H]([C@@H](O)CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	A1JBO	~{n}-[4-[2-[(2~{s},3~{s},4~{s},5~{r},6~{r})-6-[(1~{s})-1,2-bis(oxidanyl)ethyl]-4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-[(1~{s})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxyethyl]phenyl]-2,2,2-tris(fluoranyl)ethanamide
C[n+]1cccc(c1)C(O)=O	A1JBP	trigonelline
OC[C@H](O)[C@H]1O[C@H](OCCc2ccc(NC(=O)C(F)(F)F)cc2)[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H]3O)[C@@H]1O	A1JBS	[(2~{r},3~{s},4~{r},5~{s},6~{s})-2-[(1~{s})-1,2-bis(oxidanyl)ethyl]-6-[(2~{r},3~{r},4~{s},5~{s},6~{s})-2-[(1~{s})-1,2-bis(oxidanyl)ethyl]-3,5-bis(oxidanyl)-6-[2-[4-[2,2,2-tris(fluoranyl)ethanoylamino]phenyl]ethoxy]oxan-4-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl] dihydrogen phosphate
C[C@H](Cn1cnc(N)c2ncnc12)[C@H]3CCC4=CC5=C(O[C@H]4C3)C=C(C)OC5=O	A1JBT	(7~{s})-7-[(2~{s})-1-(6-azanylpurin-3-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5~{a}~{h}-pyrano[4,3-b]chromen-1-one
CN(C)c1ccc(c2nonc12)[S](=O)(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(O)c(O)c4	A1JBW	4-[4-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol
COc1ccc(cc1)[S](=O)(=O)N(CC2NNNN2)c3ccc(N(CC4NNNN4)[S](=O)(=O)c5ccc(OC)cc5)c6ccccc36	A1JBX	4-methoxy-~{n}-[4-[(4-methoxyphenyl)sulfonyl-(1,2,3,4-tetrazolidin-5-ylmethyl)amino]naphthalen-1-yl]-~{n}-(1,2,3,4-tetrazolidin-5-ylmethyl)benzenesulfonamide
Oc1ccc(cc1O)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc(N4CCCCC4)c5nonc35	A1JBZ	4-[4-[(7-piperidin-1-yl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol
Fc1c(Br)c(F)c2[nH]nnc2c1Br	A1JC0	4,6-bis(bromanyl)-5,7-bis(fluoranyl)-1~{h}-benzotriazole
COc1ccccc1[C@@H](N)CC(=O)N2C[C@@H](C[C@H]2C(=O)N[C@H](Cc3ccncc3)C(=O)NCCOCCOCCOCCOCCCCCCCl)C4CCCCC4	A1JC1	(2~{s},4~{s})-1-[(3~{s})-3-azanyl-3-(2-methoxyphenyl)propanoyl]-~{n}-[(2~{r})-1-[2-[2-[2-[2-(6-chloranylhexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]-4-cyclohexyl-pyrrolidine-2-carboxamide
C[S](=O)(=O)c1c(N[C@H]2CC[C@@H](O)CC2)c(F)c(c(F)c1N[C@@H]3CC[C@@H](O)CC3)[S](N)(=O)=O	A1JC2	2,6-bis(fluoranyl)-4-methylsulfonyl-3,5-bis[(4-oxidanylcyclohexyl)amino]benzenesulfonamide
COCCN(C[C@@H]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3	A1JC3	n-(2-methoxyethyl)-n-[[(3r)-1-(phenylmethyl)piperidin-3-yl]methyl]naphthalene-2-sulfonamide
[O-][N+](=O)c1cccc(/C=C/C(=O)c2cccc(c2)C(F)(F)F)c1	A1JC6	(2e)-3-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
FC(F)(F)c1cccc(c1)C(=O)/C=C/c2ccc3[oH]coc3c2	A1JC8	(~{e})-3-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@](C)(O)CO	A1JCA	~{s}-[2-[3-[[(2~{r})-4-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{s})-2-methyl-2,3-bis(oxidanyl)propanethioate
COC1CCN(CC1)C(=O)c2cc(oc2C)c3cc(F)cc(NC(=N)N4CCC(C)(C)CC4)c3	A1JCC	~{n}-[3-fluoranyl-5-[4-(4-methoxypiperidin-1-yl)carbonyl-5-methyl-furan-2-yl]phenyl]-4,4-dimethyl-piperidine-1-carboximidamide
COCC1CCN(CC1)C(=O)c2cc(oc2C)c3cc(F)cc(NC(=N)N4CCC(C)(C)CC4)c3	A1JCD	~{n}-[3-fluoranyl-5-[4-[4-(methoxymethyl)piperidin-1-yl]carbonyl-5-methyl-furan-2-yl]phenyl]-4,4-dimethyl-piperidine-1-carboximidamide
COCCOCC[C@@H]1CCCN(C1)C(=O)c2cc(oc2C)c3cc(F)cc(NC(=N)N4CCC(C)(C)CC4)c3	A1JCE	~{n}-[3-fluoranyl-5-[4-[(3~{s})-3-[2-(2-methoxyethoxy)ethyl]piperidin-1-yl]carbonyl-5-methyl-furan-2-yl]phenyl]-4,4-dimethyl-piperidine-1-carboximidamide
CN([C@H]1C=Cc2ccccc12)c3nc(Cl)nc4n(nnc34)[C@@H]5O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]5O	A1JCF	[[(2~{r},3~{s},4~{r},5~{r})-5-[5-chloranyl-7-[[(1~{s})-1~{h}-inden-1-yl]-methyl-amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
OC[C@](Cc1n[nH]nn1)(OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ncc4c(NC5CCCC5)nc(Cl)nc34)[P](O)(O)=O	A1JCG	[(2~{r})-2-[[(2~{r},3~{s},4~{r},5~{r})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]-1-oxidanyl-3-(2~{h}-1,2,3,4-tetrazol-5-yl)propan-2-yl]phosphonic acid
OC[C@](COCc1[nH]nnn1)(OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ncc4c(NC5CCCC5)nc(Cl)nc34)[P](O)(O)=O	A1JCH	[(2~{s})-2-[[(2~{r},3~{s},4~{r},5~{r})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]-1-oxidanyl-3-(1~{h}-1,2,3,4-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid
O[C@@]1(CN2CCC1CC2)C#CCl	A1JCI	(3~{r})-3-(2-chloranylethynyl)-1-azabicyclo[2.2.2]octan-3-ol
SCC(=O)Nc1cccc(Cl)c1	A1JCJ	~{n}-(3-chlorophenyl)-2-sulfanyl-ethanamide
SCC(=O)Nc1ccc2ccccc2c1	A1JCK	~{n}-naphthalen-2-yl-2-sulfanyl-ethanamide
C[C@@H]1CN(CCN1C(=O)COCCCCCCCCNC(=O)c2cccc(Oc3ccc(cn3)C(=O)N[C@@H](CCC(C)(C)C)C(O)=O)c2)c4ncc(cn4)c5ccc6C(=O)C(C)(C)N(Cc7cccnc7C#N)c6n5	A1JCL	(2~{s})-2-[[6-[3-[8-[2-[(2~{r})-4-[5-[1-[(2-cyanopyridin-3-yl)methyl]-2,2-dimethyl-3-oxidanylidene-pyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methyl-piperazin-1-yl]-2-oxidanylidene-ethoxy]octylcarbamoyl]phenoxy]pyridin-3-yl]carbonylamino]-5,5-dimethyl-hexanoic acid
[O-][N+](=O)c1ccc(/C=C/C(=O)c2cccc(c2)C(F)(F)F)cc1	A1JCO	(2e)-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CCN1C(=O)C(=[SH]\C1=C(C#N)/C(=O)NCC(F)(F)F)C=Nc2ccnc(c2)N(C)C3CCN(C)CC3	A1JCP	(2~{z})-2-cyano-2-[3-ethyl-5-[(~{e})-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyridin-4-yl]iminomethyl]-4-oxidanylidene-1,3-thiazol-2-ylidene]-~{n}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
C[C@@H](Oc1cc(sc1C(N)=O)n2cnc3ccc(CN4CCN(C)CC4)cc23)c5ccccc5C(F)(F)F	A1JCQ	5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[(1~{r})-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1	A1JCR	4-[4-[[4-chloranyl-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluoranyl-phenoxy]-~{n}-methyl-pyridine-2-carboxamide
Cc1sc2n3c(C)nnc3[C@H](CC(=O)OC(C)(C)C)N=C(c4ccc(cc4)C#CCNC(=O)COCCn5cc(nn5)[C@H]6CN(Cc7ccccn7)C(=O)[C@@H]8CCC[C@H]6N8[S](=O)(=O)c9cc(Cl)cc(Cl)c9)c2c1C	A1JCU	~{tert}-butyl 2-[(9~{s})-7-[4-[3-[2-[2-[4-[(1~{s},5~{s},6~{r})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-2-oxidanylidene-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl]-1,2,3-triazol-1-yl]ethoxy]ethanoylamino]prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoate
O[C@H]1CN[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O	A1JCV	[(2~{r},3~{r},4~{r},5~{s})-3,4,5-tris(oxidanyl)piperidin-2-yl]methyl dihydrogen phosphate
CCOC(N)=O	A1JCW	ethyl carbamate
Fc1c(Br)c(Br)c(F)c2nn[nH]c12	A1JCX	5,6-bis(bromanyl)-4,7-bis(fluoranyl)-1~{h}-benzotriazole
Fc1c(F)c2nn[nH]c2c(Br)c1Br	A1JCY	6,7-bis(bromanyl)-4,5-bis(fluoranyl)-1~{h}-benzotriazole
Fc1c(F)c(Br)c2nn[nH]c2c1Br	A1JCZ	4,7-bis(bromanyl)-5,6-bis(fluoranyl)-1~{h}-benzotriazole
C[C@H](CCCC(C)(C)N(O)O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@H](O)C[C@H](O)C3=C	A1JD0	(1~{r},3~{s},5~{z})-5-[(2~{e})-2-[(1~{r},3~{a}~{s},7~{a}~{r})-1-[(2~{s})-6-[bis(oxidanyl)amino]-6-methyl-heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
COc1ccc(cc1Cl)N([C@H](C(=O)NCc2ccccc2)c3ccc(cc3)[S](N)(=O)=O)C(=O)CCl	A1JD1	n-benzyl-2-(2-chloro-n-(3-chloro-4-methoxyphenyl)acetamido)-2-(4-sulfamoylphenyl)acetamide
C[C@H](OC1=CN2C[C@H]3COCCN3C(=O)C2=C(O)C1=O)c4ccc5ccc(C)nc5c4	A1JD4	(3~{s})-13-[(1~{s})-1-(2-methylquinolin-7-yl)ethoxy]-11-oxidanyl-5-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione
CCC(CC)(c1ccc(OCCCC(=O)NO)cc1)c2sc(CC[C@H](O)C(C)(C)C)c(C)n2	A1JD5	4-[4-[3-[5-[(3~{s})-4,4-dimethyl-3-oxidanyl-pentyl]-4-methyl-1,3-thiazol-2-yl]pentan-3-yl]phenoxy]-~{n}-oxidanyl-butanamide
CN1CCN(CC1)c2ccc3Nc4ncc5C(=O)N(CC=C)N(c6cc(COCc2c3)cc(n6)C(C)(C)O)c5n4	A1JDB	mips-54859
CN1CCN(CC1)c2ccc3Nc4ncc5C(=O)N(CC=C)N(c6cc(COCc2c3)cc(n6)C7(O)CCC7)c5n4	A1JDC	mips-54861
CC(C)(c1ccc(O)c(c1)c2ccccc2)c3ccc(O)c(c3)c4ccccc4	A1JDD	4-[2-(4-oxidanyl-3-phenyl-phenyl)propan-2-yl]-2-phenyl-phenol
Oc1ccc(cc1)[S](=O)(=O)c2ccc(OCc3ccccc3)cc2	A1JDE	4-(4-phenylmethoxyphenyl)sulfonylphenol
Cn1c(C)c(cc1C(=O)NCc2c(F)ccc3cnn(C4CC4)c23)[S](=O)(=O)c5cc(C)c6n[nH]cc6c5	A1JDF	~{n}-[(1-cyclopropyl-6-fluoranyl-indazol-7-yl)methyl]-1,5-dimethyl-4-[(7-methyl-2~{h}-indazol-5-yl)sulfonyl]pyrrole-2-carboxamide
CN[C@H]1CCc2c(C1)cccc2OC	A1JDG	(2~{s})-5-methoxy-~{n}-methyl-1,2,3,4-tetrahydronaphthalen-2-amine
COc1cccc2CC(=O)CCc12	A1JDH	5-methoxy-3,4-dihydro-1~{h}-naphthalen-2-one
OB1Oc2cccc(F)c2[C@H]3[C@@H](C[C@@H]13)C#N	A1JDI	(1~{r},2~{a}~{r},8~{b}~{r})-8-fluoranyl-3-oxidanyl-1,2,2~{a},8~{b}-tetrahydrocyclobuta[c][1,2]benzoxaborinine-1-carbonitrile
CCc1c(cccc1[S](=O)(=O)N[C@@H](CNC(=O)c2sc(Cl)cc2)C(=O)OCCc3nccn3C)N4CC[C@H](O)C4=O	A1JDJ	2-(1-methylimidazol-2-yl)ethyl (2~{s})-3-[(5-chloranylthiophen-2-yl)carbonylamino]-2-[[2-ethyl-3-[(3~{s})-3-oxidanyl-2-oxidanylidene-pyrrolidin-1-yl]phenyl]sulfonylamino]propanoate
N(Nc1[nH]ccn1)c2ccccc2	A1JDK	1-(1~{h}-imidazol-2-yl)-2-phenyl-diazane
CCCCNC(=O)c1ccc(SC2CCCCC2)c(c1)[S](N)(=O)=O	A1JDL	~{n}-butyl-4-cyclohexylsulfanyl-3-sulfamoyl-benzamide
Nc1ncnc2n(cnc12)[C@H]3C[C@@H](O)[C@@H](O3)\C=C/[P](O)(=O)O[C@H]4[C@@H](F)[C@H](O[C@@H]4CO[P](O)(O)=O)n5cnc6c(N)ncnc56	A1JDM	[(2~{r},3~{r},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-fluoranyl-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[2-[(2~{r},3~{s},5~{r})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]ethenyl]phosphinic acid
COCCCN(C[C@H]1CCN(CC#C)C1)[S](=O)(=O)c2ccc3ccccc3c2	A1JDO	~{n}-(3-methoxypropyl)-~{n}-[[(3~{s})-1-prop-2-ynylpyrrolidin-3-yl]methyl]naphthalene-2-sulfonamide
COCCN(C[C@@H]1CCN(CC#C)C1)C(=O)c2ccc3ccccc3c2	A1JDP	~{n}-(2-methoxyethyl)-~{n}-[[(3~{r})-1-prop-2-ynylpyrrolidin-3-yl]methyl]naphthalene-2-carboxamide
Cc1cc(ccn1)c2occ(n2)C(=O)Nc3cn(nc3C(N)=O)C4CCOCC4	A1JDQ	~{n}-[3-aminocarbonyl-1-(oxan-4-yl)pyrazol-4-yl]-2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxamide
Cc1cc(ccn1)n2ccc(n2)C(=O)Nc3cc4cn(CCC(C)(C)O)nc4cc3C(C)(C)O	A1JDR	~{n}-[2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)indazol-5-yl]-1-(2-methylpyridin-4-yl)pyrazole-3-carboxamide
CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@@H]12	A1JDS	(4ar,8ar)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]quinoline
Oc1ccnnc1	A1JDY	4-hydroxypyridazine
Oc1[nH]cc(O)n1	A1JDZ	1~{h}-imidazole-2,4-diol
COc1ccc(cc1)c2oc(nn2)[C@H]3CCNC3	A1JE0	2-(4-methoxyphenyl)-5-[(3~{s})-pyrrolidin-3-yl]-1,3,4-oxadiazole
N[C@H]1[C@H](O)[C@H]([C@H]2OC[C@@H]1O2)N3CCOCC3	A1JE1	(1~{s},2~{s},3~{s},4~{r},5~{r})-2-azanyl-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CC(=O)N1CCN(CC1)[C@@H]2[C@@H](O)[C@H](N)[C@H]3CO[C@@H]2O3	A1JE2	1-[4-[(1~{s},2~{s},3~{s},4~{r},5~{r})-2-azanyl-3-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone
N[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)OC(=O)Nc3cccc(F)c3	A1JE3	[(3~{s},3~{a}~{r},6~{r},6~{a}~{s})-3-azanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl] ~{n}-(3-fluorophenyl)carbamate
Cc1[nH]nc(C)c1[C@@H]2C[C@H](O)C=C2	A1JE4	(1~{s},4~{r})-4-(3,5-dimethyl-1~{h}-pyrazol-4-yl)cyclopent-2-en-1-ol
NC1=C(N)C[C@H](NC1)c2onc(n2)c3ccncc3	A1JE5	(2~{s})-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-1,2,3,6-tetrahydropyridine-4,5-diamine
COc1ccc(cc1)c2noc(n2)[C@@H]3C[C@@H](O)CN3	A1JE6	(3~{r},5~{s})-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
O[C@H]1CN[C@@H](C1)c2onc(n2)c3cnccn3	A1JE7	(3~{r},5~{s})-5-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
O[C@H]1CN[C@@H](C1)c2onc(n2)c3ccc(F)cc3	A1JE8	(3~{r},5~{s})-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
N[C@H]1CO[C@H]2[C@H](CO[C@H]12)OC(=O)Nc3ccccc3	A1JE9	[(3~{s},3~{a}~{r},6~{r},6~{a}~{s})-3-azanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl] ~{n}-phenylcarbamate
CN(C)c1ccc(c2nonc12)[S](=O)(=O)c3ccc4C(=O)N(Cc5c[nH]nc5)C=Cc4c3	A1JEB	6-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]-2-(1~{h}-pyrazol-4-ylmethyl)isoquinolin-1-one
CN1CCN2C(=NC(=O)C(=C2C1=O)O)Cc3ccccc3	A1JED	2-methyl-9-oxidanyl-6-(phenylmethyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CN1CCC[C@H]1c2ccc[n+](c2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O	A1JEE	(2~{r},3~{s},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-6-[3-[(2~{s})-1-methylpyrrolidin-2-yl]pyridin-1-yl]oxane-3,4,5-triol
CN(CCc1ccccc1)C[C@@H]2OC[C@H](N)[C@H]2O	A1JEF	(2~{s},3~{r},4~{s})-4-azanyl-2-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-ol
CCN(CC)C[C@@H]1OC[C@H](N)[C@H]1O	A1JEG	(2~{s},3~{r},4~{r})-4-azanyl-2-(diethylaminomethyl)oxolan-3-ol
N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O	A1JEH	(2~{s},3~{r},4~{s})-4-azanyl-2-(morpholin-4-ylmethyl)oxolan-3-ol
OCC[C@@H]1CC[C@H](O)[C@@H](CNC(=O)Nc2ccccc2)O1	A1JEI	1-[[(2~{r},3~{s},6~{s})-6-(2-hydroxyethyl)-3-oxidanyl-oxan-2-yl]methyl]-3-phenyl-urea
O=[S]1(=O)N[C@@H]2CNC[C@@H]2Oc3ncccc13	A1JEJ	(3~{s},7~{r})-2-oxa-9$l^{6}-thia-5,8,14-triazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),11,13-triene 9,9-dioxide
CN1[C@H]2CNC[C@H]2Oc3cc(F)ccc3C1=O	A1JEK	(3~{a}~{s},10~{a}~{r})-8-fluoranyl-4-methyl-2,3,3~{a},10~{a}-tetrahydro-1~{h}-pyrrolo[3,4-b][1,4]benzoxazepin-5-one
O[C@@H]1CCN(C1)Cc2scc(n2)C3(O)CCNCC3	A1JEL	4-[2-[[(3~{r})-3-oxidanylpyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
CCNC(=O)NC[C@H]1COCc2nc3cc(F)ccc3n12	A1JEM	1-ethyl-3-[[(4~{s})-8-fluoranyl-3,4-dihydro-1~{h}-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea
O=C1OC[C@H]2CN(CCN12)C(=O)c3ccccc3	A1JEN	(8~{a}~{r})-7-(phenylcarbonyl)-5,6,8,8~{a}-tetrahydro-1~{h}-[1,3]oxazolo[3,4-a]pyrazin-3-one
C[S](=O)(=O)c1ccc(O[C@@H]2CNCCOC2)cc1	A1JEO	(6~{r})-6-(4-methylsulfonylphenoxy)-1,4-oxazepane
N[C@@H]1[C@@H](O)CO[C@@H]1CNC(=O)Nc2ccccc2	A1JEP	1-[[(2~{r},3~{r},4~{r})-3-azanyl-4-oxidanyl-oxolan-2-yl]methyl]-3-phenyl-urea
COC(=O)c1ccc2[nH]c(nc2c1)[C@H]3CCNC3	A1JEQ	methyl 2-[(3~{s})-pyrrolidin-3-yl]-1~{h}-benzimidazole-5-carboxylate
Clc1sc(cc1)c2c[nH]c(n2)[C@@H]3COCCN3	A1JER	(3~{r})-3-[4-(5-chloranylthiophen-2-yl)-1~{h}-imidazol-2-yl]morpholine
NC[C@H]1O[C@@H](CC[C@@H]1O)Cc2cc(on2)c3ccccc3	A1JES	(2~{r},3~{s},6~{s})-2-(aminomethyl)-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-3-ol
COC(=O)c1coc(n1)[C@H](CO)NC2CCOCC2	A1JET	methyl 2-[(1~{s})-1-(oxan-4-ylamino)-2-oxidanyl-ethyl]-1,3-oxazole-4-carboxylate
COC(=O)c1coc(n1)[C@@H](CO)NC(=O)C(C)(C)C	A1JEU	methyl 2-[(1~{r})-1-(2,2-dimethylpropanoylamino)-2-oxidanyl-ethyl]-1,3-oxazole-4-carboxylate
CNC(=O)[C@H](N1CCC[C@H]1C(O)=O)c2ccc(Cl)cc2	A1JEV	(2~{s})-1-[(1~{r})-1-(4-chlorophenyl)-2-(methylamino)-2-oxidanylidene-ethyl]pyrrolidine-2-carboxylic acid
Cc1ccc(cc1)[S](=O)(=O)N[C@@H]2CO[C@H](CO)[C@H]2O	A1JEW	~{n}-[(3~{r},4~{s},5~{r})-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-4-methyl-benzenesulfonamide
O=C(N1CC[C@@H](C1)c2oc3ccccc3n2)c4cncnc4	A1JEX	[(3~{s})-3-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyrimidin-5-yl-methanone
C1C[C@@H](CN1)c2oc(nn2)c3ccncc3	A1JEY	2-pyridin-4-yl-5-[(3~{s})-pyrrolidin-3-yl]-1,3,4-oxadiazole
Clc1ccc(cc1)c2oc(nn2)[C@H]3CCNC3	A1JEZ	2-(4-chlorophenyl)-5-[(3~{s})-pyrrolidin-3-yl]-1,3,4-oxadiazole
O[C@@H](CNCc1cc2ccccc2nc1O)c3ccc(F)cc3F	A1JF2	3-[[[(2~{r})-2-[2,4-bis(fluoranyl)phenyl]-2-oxidanyl-ethyl]amino]methyl]quinolin-2-ol
C[C@@H](CNC(=O)c1oc(C)cc1)N2CCc3sccc3C2	A1JF3	~{n}-[(2~{s})-2-(6,7-dihydro-4~{h}-thieno[3,2-c]pyridin-5-yl)propyl]-5-methyl-furan-2-carboxamide
CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	A1JF6	~{s}-[2-[3-[[(2~{r})-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl] (3~{s})-3-oxidanylhexanethioate
[O-][N+](=O)c1cc(NC(=O)Cn2ccnn2)ccc1Br	A1JF7	~{n}-(4-bromanyl-3-nitro-phenyl)-2-(1,2,3-triazol-1-yl)ethanamide
[O-][N+](=O)c1cc(F)ccc1C(=O)Nc2cc([nH]n2)C3CCCC3	A1JF8	~{n}-(5-cyclopentyl-1~{h}-pyrazol-3-yl)-4-fluoranyl-2-nitro-benzamide
COc1ccc(cc1)c2noc(C(O)=O)c2[C@H](C)O	A1JFA	3-(4-methoxyphenyl)-4-[(1~{s})-1-oxidanylethyl]-1,2-oxazole-5-carboxylic acid
Nc1ncc(cc1C(=O)NC23CCC(O)(CC2)CC3)C4=CCC(=CC4)[C@@]56C[C@@H]5CN(C6)C7CCOCC7	A1JFB	zilurgisertib
OC(=O)C[C@@H]1[O+]2[V](O)(O)O[V]2(O)(O)OC1=O	A1JFD	2-[(4~{s})-1,1,6,6-tetrakis(oxidanyl)-3-oxidanylidene-2,5$l^{3},7-trioxa-1$l^{5},6$l^{4}-divanadabicyclo[3.2.0]heptan-4-yl]ethanoic acid
CC1=CC(=O)N=C(N\N=C(C)\c2ccc(N)cc2)N1	A1JFJ	2-[(2~{e})-2-[1-(4-aminophenyl)ethylidene]hydrazinyl]-6-methyl-1~{h}-pyrimidin-4-one
O=C1N(Cc2ccccc2)N=Cc3cc(ccc13)[S](=O)(=O)c4ccccc4	A1JFN	2-(phenylmethyl)-6-(phenylsulfonyl)phthalazin-1-one
CN(C)c1ccc(c2nonc12)[S](=O)(=O)c3ccc4C(=O)N(Cc5ccccc5)N=Cc4c3	A1JFT	6-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]-2-(phenylmethyl)phthalazin-1-one
CC(C)(CN)Oc1cc(F)cc(F)c1	A1JFU	2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-propan-1-amine
NCc1cccc(NC(=O)c2ccc(F)cc2)c1	A1JFV	~{n}-[3-(aminomethyl)phenyl]-4-fluoranyl-benzamide
COc1ccccc1	A1JFW	methoxybenzene
Cn1nc(nc1NC2CCN(CC2)C(=O)c3cccc(Nc4ncccn4)c3)c5[nH]c6cc(ccc6c5)C#N	A1JFX	2-[1-methyl-5-[[1-[3-(pyrimidin-2-ylamino)phenyl]carbonylpiperidin-4-yl]amino]-1,2,4-triazol-3-yl]-1~{h}-indole-6-carbonitrile
CNC[C@@H]1CCCN1C(=O)c2oc(C)cc2C	A1JFZ	(3,5-dimethylfuran-2-yl)-[(2~{s})-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CCC(/C)=C1\OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3cccc(O)c3O)[C@@H](C)OC1=O	A1JG0	~{n}-[(2~{z},5~{r},6~{s},9~{s},10~{s},11~{r})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-2,3-bis(oxidanyl)benzamide
CCC(/C)=C1\OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3cnccc3O)[C@@H](C)OC1=O	A1JG1	~{n}-[(2~{z},5~{r},6~{s},9~{s},10~{s},11~{r})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-4-oxidanyl-pyridine-3-carboxamide
CCC(/C)=C1\OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3nsnc3O)[C@@H](C)OC1=O	A1JG2	~{n}-[(5~{r},6~{s},9~{s},10~{s},11~{r})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-4-oxidanyl-1,2,5-thiadiazole-3-carboxamide
CCC(/C)=C1\OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3cccc(F)c3O)[C@@H](C)OC1=O	A1JG3	~{n}-[(2~{z},5~{r},6~{s},9~{s},10~{s},11~{r})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-fluoranyl-2-oxidanyl-benzamide
O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccc(CCNC(=O)C(=O)NC4CCCC4)cc23	A1JG4	~{n}'-cyclopentyl-~{n}-[2-[(1~{r},9~{r},10~{s})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]ethyl]ethanediamide
COC(=O)Cn1cc(nn1)c2c(Cl)cnc3[nH]ccc23	A1JG8	methyl 2-[4-(5-chloranyl-1~{h}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]ethanoate
NC(=O)c1ccc(Oc2ccc3C(=O)NNC(=O)c3c2)cc1	A1JG9	4-[[1,4-bis(oxidanylidene)-2,3-dihydrophthalazin-6-yl]oxy]benzamide
O=C(Cc1cccnc1)N(Cc2sccc2)C3Cc4ccccc4C3	A1JGB	~{n}-(2,3-dihydro-1~{h}-inden-2-yl)-2-pyridin-3-yl-~{n}-(thiophen-2-ylmethyl)ethanamide
Nc1cccc(c1C(=O)N[C@@H]2C[C@H]2c3ccc(Cl)c(F)c3)[N+]([O-])=O	A1JGC	2-azanyl-~{n}-[(1~{r},2~{s})-2-(4-chloranyl-3-fluoranyl-phenyl)cyclopropyl]-6-nitro-benzamide
CCCOc1ccc(NC(=O)[C@@H]2CC(=O)Nc3ccccc23)cc1OCCC	A1JGD	(4~{r})-~{n}-(3,4-dipropoxyphenyl)-2-oxidanylidene-3,4-dihydro-1~{h}-quinoline-4-carboxamide
c1ccc2nc(ncc2c1)c3cccnc3	A1JGE	2-pyridin-3-ylquinazoline
NCc1ncn(Cc2nc3cc(Cl)ccc3n2Cc4ccccc4)n1	A1JGF	[1-[[5-chloranyl-1-(phenylmethyl)benzimidazol-2-yl]methyl]-1,2,4-triazol-3-yl]methanamine
CSc1sc2c(ncnc2n3cnc(C=N)n3)n1	A1JGG	[1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,2,4-triazol-3-yl]methanimine
C1CN(C1)c2nc(nc3sccc23)c4cncc5ccccc45	A1JGH	4-(azetidin-1-yl)-2-isoquinolin-4-yl-thieno[2,3-d]pyrimidine
CN([C@@H](C(N)=O)c1cccc(F)c1)C(=O)Cn2nnc3ccccc23	A1JGI	(2~{r})-2-[2-(benzotriazol-1-yl)ethanoyl-methyl-amino]-2-(3-fluorophenyl)ethanamide
O=[V]1O[V](=O)O[V]2(=O)O[V]3(=O)O[V](=O)(O1)O[V]4(=O)O[V](=O)O[V](=O)(O[V]5(=O)O[V](=O)(O4)O5)O[V]6(=O)O[V](=O)(O3)O[V](=O)(O2)O[V]7(=O)O[V](=O)(O6)O7	A1JGJ	polyoxidovanadate complex
Fc1ccc2[C@@H](CC(=O)Nc2c1)C(=O)NCCc3csc4ccccc34	A1JGK	(4~{r})-~{n}-[2-(1-benzothiophen-3-yl)ethyl]-7-fluoranyl-2-oxidanylidene-3,4-dihydro-1~{h}-quinoline-4-carboxamide
Cc1ccc(NC(=O)OC[C@]23CN(C[C@H]2C[C@H]4C[C@@H]3C4(C)C)[S](=O)(=O)c5ccc(cc5)C(C)(C)C)cc1	A1JGL	[(1~{r},2~{s},6~{s},8~{r})-4-(4-~{tert}-butylphenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{n}-(4-methylphenyl)carbamate
Ic1ccc(Oc2cc(C=N)ncn2)cc1	A1JGM	[6-(4-iodanylphenoxy)pyrimidin-4-yl]methanimine
O=C1C[C@@H](C(=O)Nc2cccc(c2)C3CC3)c4cccnc4N1	A1JGN	(4~{r})-~{n}-(3-cyclopropylphenyl)-2-oxidanylidene-3,4-dihydro-1~{h}-1,8-naphthyridine-4-carboxamide
Fc1ccc2SCC[C@H](NC(=O)Nn3cnc4ccccc34)c2c1	A1JGO	1-(benzimidazol-1-yl)-3-[(4~{s})-6-fluoranyl-3,4-dihydro-2~{h}-thiochromen-4-yl]urea
NCc1ncn(C[C@@H](O)COc2cc(Cl)ccc2Cl)n1	A1JGP	(2~{r})-1-[3-(aminomethyl)-1,2,4-triazol-1-yl]-3-[2,5-bis(chloranyl)phenoxy]propan-2-ol
CCOC(=O)c1sc2N=CN(CC(=O)Nc3ccccc3F)C(=O)c2c1C	A1JGQ	ethyl 3-[2-[(2-fluorophenyl)amino]-2-oxidanylidene-ethyl]-5-methyl-4-oxidanylidene-thieno[2,3-d]pyrimidine-6-carboxylate
Cc1onc(CN(CCC2CCCCC2)C(=O)NC3CC3)c1	A1JGR	1-(2-cyclohexylethyl)-3-cyclopropyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
Fc1cccc2N(CCc12)C(=O)NCc3cccnc3	A1JGS	4-fluoranyl-~{n}-(pyridin-3-ylmethyl)-2,3-dihydroindole-1-carboxamide
Fc1cccc2N(CCc12)C(=O)N(CCCOc3ccccc3)Cc4sncc4	A1JGT	4-fluoranyl-~{n}-(3-phenoxypropyl)-~{n}-(1,2-thiazol-5-ylmethyl)-2,3-dihydroindole-1-carboxamide
C[C@@H](N1CC(=O)N(C1=O)c2cncc(Br)c2)c3ccccc3	A1JGU	3-(5-bromanylpyridin-3-yl)-1-[(1~{r})-1-phenylethyl]imidazolidine-2,4-dione
Fc1ccc(CN2CC(=O)N(C2=O)c3cncc(Br)c3)cc1F	A1JGV	1-[[3,4-bis(fluoranyl)phenyl]methyl]-3-(5-bromanylpyridin-3-yl)imidazolidine-2,4-dione
CCC(/C)=C1\OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3ccccc3O)[C@@H](C)OC1=O	A1JGW	~{n}-[(5~{r},6~{s},9~{s},10~{s},11~{r})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-2-oxidanyl-benzamide
CCC(/C)=C1\OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3nccc(F)c3O)[C@@H](C)OC1=O	A1JGX	~{n}-[(2~{z},5~{r},6~{s},9~{s},10~{s},11~{r})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-4-fluoranyl-3-oxidanyl-pyridine-2-carboxamide
CCC(/C)=C1\OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3nccc(Cl)c3O)[C@@H](C)OC1=O	A1JGY	~{n}-[(2~{z},5~{r},6~{s},9~{s},10~{s},11~{r})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-4-chloranyl-3-oxidanyl-pyridine-2-carboxamide
CCC(/C)=C1\OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3nccnc3O)[C@@H](C)OC1=O	A1JGZ	~{n}-[(2~{z},5~{r},6~{s},9~{s},10~{s},11~{r})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-oxidanyl-pyrazine-2-carboxamide
C[C@H]1CN(CCCN1c2nccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45)CCCC(=O)C6(CC6)C(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc8ccc(cc8)c9scnc9C)C(C)(C)C	A1JH1	(2~{s},4~{r})-1-[(2~{s})-2-[[1-[4-[(3~{s})-4-[4-[5-[(4~{s})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{h}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butanoyl]cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-~{n}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
O[S](O)(O)Oc1cc(ccc1Cl)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5	A1JH4	5-[3-[bis(oxidanyl)-$l^{3}-sulfanyl]oxy-4-chloranyl-phenyl]-~{n}-(4-piperazin-1-ylphenyl)-~{n}-(pyridin-2-ylmethyl)furan-2-carboxamide
CC(C)(C)C(=O)N1CCN(CC1)C(=O)C2=CN\C(N2)=C/3CC=C(Cl)C=C/3	A1JH5	1-[4-[[(2~{e})-2-(4-chloranylcyclohexa-2,4-dien-1-ylidene)-1,3-dihydroimidazol-4-yl]carbonyl]piperazin-1-yl]-2,2-dimethyl-propan-1-one
Cc1c2N[C@@H]([C@H]3[C@@H]4CC[C@@H](C4)[C@H]3c2ccc1C(O)=O)c5cc(cc(c5)C(F)(F)F)C(F)(F)F	A1JH6	fn558
C[C@H](N)c1ccc(OCC2CC2)c(F)c1	A1JH7	(1~{s})-1-[4-(cyclopropylmethoxy)-3-fluoranyl-phenyl]ethanamine
COC(=O)Cc1ccc(OC)cc1OC	A1JH8	methyl 2-(2,4-dimethoxyphenyl)ethanoate
COc1ccc2OCCNc2c1	A1JH9	6-methoxy-3,4-dihydro-2~{h}-1,4-benzoxazine
Fc1cccc(COc2ccc3C(=O)NNC(=O)c3c2)c1	A1JHA	6-[(3-fluorophenyl)methoxy]-2,3-dihydrophthalazine-1,4-dione
Fc1ccccc1CCOc2ccc3C(=O)NNC(=O)c3c2	A1JHB	6-[2-(2-fluorophenyl)ethoxy]-2,3-dihydrophthalazine-1,4-dione
Clc1cccc(COc2ccc3C(=O)NNC(=O)c3c2)c1	A1JHC	6-[(3-chlorophenyl)methoxy]-2,3-dihydrophthalazine-1,4-dione
CC(C)[C@H](n1nnc2C[C@@H](CCCN3CCCN([C@@H](C)C3)c4nccc(n4)c5noc(n5)[C@@]6(C)CCCc7sc(N)c(C#N)c67)CCc12)C(=O)N8C[C@H](O)C[C@H]8C(=O)NCc9ccc%10cnn(C)c%10c9	A1JHI	(2~{s},4~{r})-1-[(2~{s})-2-[(5~{s})-5-[3-[(3~{s})-4-[4-[5-[(4~{s})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{h}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]propyl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-3-methyl-butanoyl]-~{n}-[(1-methylindazol-6-yl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Cc1cc(cc(c1)C(F)(F)F)[C@H](Nc2ccc3CNCc3c2)C(=O)NCC(F)F	A1JHL	(2~{s})-~{n}-[2,2-bis(fluoranyl)ethyl]-2-(2,3-dihydro-1~{h}-isoindol-5-ylamino)-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanamide
CN(C)Cc1[nH]c(cc1)C(=O)Nc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO	A1JHM	~{n}-[3-chloranyl-5-[(2-methyl-1-oxidanyl-propan-2-yl)carbamoyl]phenyl]-5-[(dimethylamino)methyl]-1~{h}-pyrrole-2-carboxamide
Clc1cc2[nH]ncc2c(c1)C(=O)Nc3ccc4CNCc4c3	A1JHN	6-chloranyl-~{n}-(2,3-dihydro-1~{h}-isoindol-5-yl)-1~{h}-indazole-4-carboxamide
OC(=O)c1ccc2[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3[C@H](Nc2c1)c5cc(cc(c5)C(F)(F)F)C(F)(F)F	A1JHO	6s,6as,7r,10s,10ar)-6-(3,5-bis(trifluoromethyl)phenyl)-5,6,6a,7,8,9,10,10a-octahydro-7,10-methanophenanthridine-3-carboxylic acid
NCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(O)=O	A1JHR	gly-ser-epsilon-lys
OC(=O)c1oc(C=O)cc1	A1JHS	5-formyl-2-furancarboxylic acid
Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO[S](N)(=O)=O)[C@@H](O)[C@H]3O)C#N	A1JHT	[(2~{r},3~{s},4~{r},5~{r})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate
CC(C)NC[C@H](O)COc1ccccc1N=Nc2ccc(NC(C)=O)cc2	A1JHU	~{n}-[4-[(~{e})-[2-[(2~{s})-2-oxidanyl-3-(propan-2-ylamino)propoxy]phenyl]diazenyl]phenyl]ethanamide
CC1=C(C)N2C(=NC=C(C(O)=O)C2=O)S1	A1JHV	2,3-dimethyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid
O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(S)=O)O1	A1JI0	[(2~{r},3~{s},5~{s})-3,5-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphinic acid
COc1ccc(Cn2nnc3c2NC(=O)c4cc(F)ccc34)cc1	A1JI1	7-fluoranyl-3-[(4-methoxyphenyl)methyl]-4~{h}-[1,2,3]triazolo[4,5-c]isoquinolin-5-one
CC(C)=CCCC(/C)=C/CC\C(C)=C\CCC(/C)=C/CC\C(C)=C\CS[P](O)(=O)O[P](O)(O)=O	A1JI6	[(2~{e},6~{e},10~{e},14~{e})-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl]sulfanyl-phosphonooxy-phosphinic acid
CC1(C)CCN(CC1)Cc2ccc(NCC3(O)CCN(CC3)c4cc(OCc5ccccc5)ccn4)c(O)c2	A1JI7	4-[[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-phenyl]amino]methyl]-1-(4-phenylmethoxypyridin-2-yl)piperidin-4-ol
CC1(C)CCN(CC1)Cc2ccc(NCC3(O)CCN(CC3)c4cc(NCc5ccccc5)ncn4)c(O)c2	A1JI8	4-[[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-phenyl]amino]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-4-ol
OC(=O)c1coc2C[C@@H](C=Cc12)c3sc(Br)cc3	A1JIA	(6~{s})-6-(5-bromanylthiophen-2-yl)-6,7-dihydro-1-benzofuran-3-carboxylic acid
Cc1nc(C)c(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)cc1CF	A1JIB	~{n}1-[(4-chlorophenyl)methyl]-~{n}1-cyclopentyl-~{n}4-[[5-(fluoranylmethyl)-2,6-dimethyl-pyridin-3-yl]methyl]-~{n}4-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide
Cc1ccc(cc1)n2nc3C(=O)N(CCCC[S](=O)(=O)N(CC4CCNCC4)Cc5cc(C)c(C)nc5C)N=C(C)c3c2C	A1JIC	4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxidanylidene-pyrazolo[3,4-d]pyridazin-6-yl]-~{n}-(piperidin-4-ylmethyl)-~{n}-[(2,5,6-trimethylpyridin-3-yl)methyl]butane-1-sulfonamide
CNCC[C@H](Oc1ccc(I)cc1)c2ccccc2	A1JIE	(3~{s})-3-(4-iodanylphenoxy)-~{n}-methyl-3-phenyl-propan-1-amine
CCc1ccc(Cn2nnc3c2NC(=O)c4cc(F)ccc34)cc1	A1JIF	3-[(4-ethylphenyl)methyl]-7-fluoranyl-4~{h}-[1,2,3]triazolo[4,5-c]isoquinolin-5-one
CCC(=O)Nc1nn(Cc2ccc(F)cc2)c3c(C)cccc13	A1JJ8	~{n}-[1-[(4-fluorophenyl)methyl]-7-methyl-indazol-3-yl]propanamide
CNc1cc(ncn1)N2CC3(CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4)C2	A1JJA	8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one
CNc1cc(ncn1)N2CC3(CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4O)C2	A1JJH	8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one
CCSCC(=O)Nc1nn(Cc2ccc(F)cc2)c3ccccc13	A1JJK	2-ethylsulfanyl-~{n}-[1-[(4-fluorophenyl)methyl]indazol-3-yl]ethanamide
CC(=O)N[C@@H]1[C@@H](O)C[C@@](OCc2cccc(Cl)c2Cl)(O[C@H]1[C@H](O)[C@H](O)CNC(=O)c3ccc(cc3)c4ccccc4)C(O)=O	A1JJN	(2r,4s,5r,6r)-5-acetamido-2-[[2,3-bis(chloranyl)phenyl]methoxy]-6-[(1r,2r)-1,2-bis(oxidanyl)-3-[(4-phenylphenyl)carbonylamino]propyl]-4-oxidanyl-oxane-2-carboxylic acid
CC(=O)N[C@@H]1[C@@H](O)C[C@@](Cc2cn(C[C@H](O)Cn3c(C)ncc3[N](=O)=O)nn2)(O[C@H]1[C@@H](O)[C@@H](O)CNC(=O)c4ccc(cc4)c5ccccc5)C(O)=O	A1JJO	(2r,4s,5r,6r)-5-acetamido-6-[(1s,2s)-1,2-bis(oxidanyl)-3-[(4-phenylphenyl)carbonylamino]propyl]-2-[[1-[(2r)-3-(2-methyl-5-nitro-imidazol-1-yl)-2-oxidanyl-propyl]-1,2,3-triazol-4-yl]methyl]-4-oxidanyl-oxane-2-carboxylic acid
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CNC(=O)c4cccc(Oc5ccccc5)c4)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OCCN	A1JJP	(2r,4s,5r,6r)-5-acetamido-2-[[(2r,3r,4s,5r,6s)-6-[(2r,3s,4r,5r,6r)-5-acetamido-6-(2-azanylethoxy)-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-6-[(1r,2r)-1,2-bis(oxidanyl)-3-[(3-phenoxyphenyl)carbonylamino]propyl]-4-oxidanyl-oxane-2-carboxylic acid
Cc1cccc2c(NC(=O)C=C)nn(Cc3ccc(F)cc3)c12	A1JJQ	~{n}-[1-[(4-fluorophenyl)methyl]-7-methyl-indazol-3-yl]prop-2-enamide
O[V](=O)O[V](O)(O)=O	A1JJT	bis(oxidanyl)-oxidanylidene-(oxidanyl(oxidanylidene)vanadio)oxy-vanadium
F[S](=O)(=O)c1cccc(c1)c2cn(C3CCCCC3)c4c5cc[nH]c5ncc24	A1JJU	3-(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-5-yl)benzenesulfonyl fluoride
Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc(OCc4cn(Cc5ccc(OCCN6CCOCC6)cc5)nn4)c3)cn2)n1	A1JK0	2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-~{n}-[5-[[3-[[1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide
Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc(OCc4c[nH]nn4)c3)cn2)n1	A1JK1	2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-~{n}-[5-[[3-(1~{h}-1,2,3-triazol-4-ylmethoxy)phenyl]methyl]-1,3-thiazol-2-yl]ethanamide
Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc(OCc4cnnn4[C@H]5O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)[C@@H](O)[C@H]5O)c3)cn2)n1	A1JK2	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{s})-5-[5-[[3-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]-1,3-thiazol-5-yl]methyl]phenoxy]methyl]-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
CCCCCCCCCCCCc1cn(CCC)nn1	A1JK3	4-dodecyl-1-propyl-1,2,3-triazole
CCCCCCCCCCCCc1c[n](CC)nn1[C@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	A1JK4	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{s})-5-(5-dodecyl-3-ethyl-1,2,3$l^{4}-triazacyclopenta-2,4-dien-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
CCCCCCCCCCCCc1cn(CC)nn1	A1JK5	4-dodecyl-1-ethyl-1,2,3-triazole
OC(=O)c1ccc2CCN(Cc3csc(n3)N4C[C@H]5C[C@@H](C4)CN(C5)c6ccccc6)Cc2c1	A1JK6	2-[[2-[(1~{r},5~{s})-7-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,3-thiazol-4-yl]methyl]-3,4-dihydro-1~{h}-isoquinoline-7-carboxylic acid
COCCn1cc(COc2cccc(Cc3sc(NC(=O)CSc4nc(C)cc(C)n4)nc3)c2)[n+](n1)[C@H]5O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)[C@@H](O)[C@H]5O	A1JK7	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{s})-5-[5-[[3-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]-1,3-thiazol-5-yl]methyl]phenoxy]methyl]-3-(2-methoxyethyl)-1$l^{4},2,3-triazacyclopenta-1,4-dien-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
CCCCCCCCCCCCc1c[n+](CCC)nn1[C@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	A1JK8	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{s})-5-(5-dodecyl-3-propyl-1,2,3$l^{4}-triazacyclopenta-2,4-dien-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
N=[N+]=NCC(=O)NC12C[O+]3[V]45(=O)O[V]678(=O)O[V]39%10(=O)O[V]%11%12%13(=O)O[V]%14(=O)(O[V]%15(=O)(O4)([O+]6CC(C[O+]7%11)(C[O+]%12%15)NC(=O)CN=[N+]=N)[O+]89%13%14)([O+]5C1)[O+]%10C2	A1JKB	hexavanadate (v6-n3) polyoxometalate
OC[C@H]1O[C@@H](OCc2cn(CC(=O)NC34C[O+]5[V]678(=O)O[V]9%10%11(=O)O[V]5%12%13(=O)O[V]%14%15%16(=O)O[V]%17(=O)(O[V]%18(=O)(O6)([O+]9CC(C[O+]%10%14)(C[O+]%15%18)NC(=O)Cn%19cc(CO[C@@H]%20O[C@H](CO)[C@H](O)[C@H](O)[C@H]%20O)nn%19)[O++]7%11%12%16%17)([O+]8C3)[O+]%13C4)nn2)[C@H](O)[C@@H](O)[C@H]1O	A1JKC	hexavanadate (v6-man) polyoxometalate
CCCCc1cn(CC(=O)NC23C[O+]4[V]567(=O)O[V]89%10(=O)O[V]4%11%12(=O)O[V]%13%14%15(=O)O[V]%16(=O)(O[V]%17(=O)(O5)([O+]8CC(C[O+]9%13)(C[O+]%14%17)NC(=O)Cn%18cc(CCCC)nn%18)[O++]6%10%11%15%16)([O+]7C2)[O+]%12C3)nn1	A1JKF	hexavanadate (v6-hex) polyoxometalate
CC(C)=CCc1cc(ccc1O)C(O)=O	A1JKI	3-(3-methylbut-2-enyl)-4-oxidanyl-benzoic acid
O[S](=O)(=O)N1CCCC1	A1JKN	pyrrolidine-1-sulfonic acid
Fc1ccc(c(F)c1)C(=O)Cn2cncn2	A1JKQ	1-[2,4-bis(fluoranyl)phenyl]-2-(1,2,4-triazol-1-yl)ethanone
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSc4sc5ccccc5n4)[C@@H](O)[C@H]3O	A1JKS	(2~{r},3~{r},4~{s},5~{s})-2-(6-aminopurin-9-yl)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)oxolane-3,4-diol
CN(CCc1ccc(cc1)c2ccccc2)c3scc(CN4CCc5ccc(cc5C4)C(O)=O)n3	A1JKT	2-[[2-[methyl-[2-(4-phenylphenyl)ethyl]amino]-1,3-thiazol-4-yl]methyl]-3,4-dihydro-1~{h}-isoquinoline-7-carboxylic acid
CCC1=C(C)C(=C(Cc2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)C(=O)O1)O	A1JKW	3-[[3-ethanoyl-5-(3-methylbut-2-enyl)-2,4,6-tris(oxidanyl)phenyl]methyl]-6-ethyl-5-methyl-4-oxidanyl-pyran-2-one
OC(=O)c1ccc2CCN(Cc3onc(n3)N4CCc5ccc(Br)cc5CC4)Cc2c1	A1JKZ	2-[[3-(7-bromanyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1~{h}-isoquinoline-7-carboxylic acid
CC(=O)Nc1cccc(c1)C(O)=O	A1JL1	3-acetamidobenzoic acid
CCC(=O)N([C@H](C)c1ccc(NC(=O)[C@@H]2CCC[C@H]2N)cc1)c3ccc(OC(F)(F)F)cc3	A1JL2	(1~{r},2~{r})-2-azanyl-~{n}-[4-[(1~{r})-1-[propanoyl-[4-(trifluoromethyloxy)phenyl]amino]ethyl]phenyl]cyclopentane-1-carboxamide
CSc1nnc([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc3c[nH]c4ccc(O)cc34)n1c5ccc(cc5)C(C)(C)C	A1JL5	(s)-n-(1-(5-((2-amino-2-oxoethyl)thio)-4-(4-(tert-butyl)phenyl)-4h-1,2,4-triazol-3-yl)-2-(3,5-difluorophenyl)ethyl)-2-(5-hydroxy-1h-indol-3-yl)acetamide
OC(=O)CCNc1nc(cc(n1)N2CCCc3ccccc23)C4CCC4	A1JL7	3-[[4-cyclobutyl-6-(3,4-dihydro-2~{h}-quinolin-1-yl)pyrimidin-2-yl]amino]propanoic acid
CC1(C)CCN(c2cc(nc(NCCC(O)=O)n2)C(F)(F)F)c3ccccc13	A1JL8	3-[[4-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid
C[C@H](CCO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)CC\C=C(C)/CC\C=C(/C)CC\C=C(C)\CCC=C(C)C	A1JL9	[(2~{r},3~{r},4~{r},5~{s},6~{r})-3-acetamido-5-[(2~{s},3~{r},4~{r},5~{s},6~{r})-3-acetamido-6-(hydroxymethyl)-5-[(2~{s},3~{s},4~{s},5~{r},6~{r})-4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[[(2~{s},3~{s},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-3,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl] [oxidanyl-[(3~{s},6~{z},10~{e},14~{e})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] hydrogen phosphate
Cc1cc(ccc1[S](=O)(=O)N2C[C@H]3C[C@H]4C[C@H](C4(C)C)[C@@]3(COC(=O)Nc5ccc(cc5)C#C)C2)C(C)(C)C(O)=O	A1JLA	2-[4-[[(1~{r},2~{s},6~{s},8~{r})-2-[(4-ethynylphenyl)carbamoyloxymethyl]-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-4-yl]sulfonyl]-3-methyl-phenyl]-2-methyl-propanoic acid
CC1(C)[C@H]2C[C@@H]3CN(C[C@]3(CCC(=O)Nc4ccc(cc4)C#C)[C@@H]1C2)[S](=O)(=O)c5ccc(cc5)C(C)(C)C(O)=O	A1JLB	2-[4-[[(1~{r},2~{r},6~{s},8~{r})-2-[3-[(4-ethynylphenyl)amino]-3-oxidanylidene-propyl]-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-4-yl]sulfonyl]phenyl]-2-methyl-propanoic acid
Cc1cc(ccc1[S](=O)(=O)N2C[C@H]3C[C@H]4C[C@H](C4(C)C)[C@@]3(COC(=O)Nc5ccc(cc5)C#C)C2)C(C)(C)C	A1JLD	[(1~{r},2~{s},6~{s},8~{r})-4-(4-~{tert}-butyl-2-methyl-phenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{n}-(4-ethynylphenyl)carbamate
CC(C)(C)c1ccc(cc1)[S](=O)(=O)N2C[C@H]3C[C@H]4C[C@H](C4(C)C)[C@@]3(COC(=O)Nc5ccc(cc5)C#C)C2	A1JLE	[(1~{r},2~{s},6~{s},8~{r})-4-(4-~{tert}-butylphenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{n}-(4-ethynylphenyl)carbamate
CCOc1cccc2C=[N+](NC(=O)c3sccc3)[V](=O)(=O)Oc12	A1JLF	13-ethoxy-5-thiophen-2-yl-2,4$l^{3}-dioxa-6,7$l^{4}-diaza-3$l^{7}-vanadatricyclo[7.4.0.0^{3,7}]trideca-1(9),4,7,10,12-pentaene 3,3-dioxide
Cn1ncc2ccc(F)c(CNC(=O)c3cc(c(C)n3C)[S](=O)(=O)N4CCc5[nH]ncc5C4)c12	A1JLH	~{n}-[(6-fluoranyl-1-methyl-indazol-7-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
Cn1cc(cn1)C(=O)Nc2ccc(OCc3cccc(NC(=O)CSc4nc(C)cc(C)n4)c3)cc2Cl	A1JLK	~{n}-[2-chloranyl-4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide
Cn1cc(cn1)C(=O)Nc2ccc(OCc3cccc(NC(=O)CSc4nc(C)cc(C)n4)c3)cc2I	A1JLL	~{n}-[4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]-2-iodanyl-phenyl]-1-methyl-pyrazole-4-carboxamide
Nc1cc(ccc1O)C(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	A1JLN	[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 3-azanyl-4-oxidanyl-benzoate
CC(=O)N1CCSc2ccccc2C1	A1JLP	1-(3,5-dihydro-2~{h}-1,4-benzothiazepin-4-yl)ethanone
CN(C)CCN(C)c1ccc(Nc2ncc3C(=CC(=O)N(c4ccccc4)c3n2)C=C)cc1	A1JLU	2-[[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]amino]-5-ethenyl-8-phenyl-pyrido[2,3-d]pyrimidin-7-one
Nc1nnc(cc1N2C[C@@H]3CC[C@H](C2)N3c4ccnc(\C=C\CN5CCCCCC5)c4)c6ccccc6O	A1JLV	2-[6-azanyl-5-[(1~{s},5~{r})-8-[2-[(~{e})-3-(azepan-1-yl)prop-1-enyl]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
OC(=O)C[C@H]1O[B-]c2ccccc12	A1JLW	2-[(9~{r})-8-oxa-7-boranidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]ethanoic acid
Cc1onc(c2ccccc2)c1C(=O)N[C@@H]3[C@H]4SC(C)(C)[C@H](N4C3=O)C(O)=O	A1JLX	(2~{r},5~{r},6~{s})-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Cc1cc(Oc2ccc(cc2)C(F)(F)F)cc(c1)c3cn(CCO)c4ccnc(Cl)c34	A1JLZ	2-[4-chloranyl-3-[3-methyl-5-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolo[3,2-c]pyridin-1-yl]ethanol
CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CSc4sc5ccccc5n4)[C@@H](O)[C@H]3O	A1JM0	(2~{s},3~{s},4~{r},5~{r})-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
Nc1ncnc2n(cnc12)[C@@H]3C[C@H](CSc4sc5ccccc5n4)[C@@H](O)[C@H]3O	A1JM1	(1~{r},2~{s},3~{r},5~{s})-3-(6-aminopurin-9-yl)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)cyclopentane-1,2-diol
Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CSc4sc5ccccc5n4)[C@@H](O)[C@H]3O	A1JM2	(2~{r},3~{r},4~{s},5~{s})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)oxolane-3,4-diol
C[C@H](NC(=O)CCCCCCCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)N[C@H]5CC(=O)NC5=O	A1JM3	n-[(2s)-1-[[(3s)-2,5-bis(oxidanylidene)pyrrolidin-3-yl]amino]-1-oxidanylidene-propan-2-yl]-9-[2-[(9s)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]nonanamide
C[C@H](NC(=O)CCCCCCCCNC(=O)C[C@@H]1N[C@@H](c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)N[C@H]5CCC(=O)NC5=O	A1JM8	~{n}-[(2~{s})-1-[[(3~{s})-2,6-bis(oxidanylidene)piperidin-3-yl]amino]-1-oxidanylidene-propan-2-yl]-9-[2-[(9~{s})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanoylamino]nonanamide
C[C@H](CCO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)CC\C=C(C)/CC\C=C(/C)CC\C=C(C)\CCC=C(C)C	A1JMA	[(2~{r},3~{r},4~{r},5~{s},6~{r})-3-acetamido-5-[(2~{s},3~{r},4~{r},5~{s},6~{r})-3-acetamido-6-(hydroxymethyl)-5-[(2~{s},3~{s},4~{s},5~{r},6~{r})-4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3-[(2~{s},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[[(2~{s},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl] [oxidanyl-[(3~{s},6~{z},10~{e},14~{e})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] hydrogen phosphate
C[C@H](CCO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]9O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)CC\C=C(C)/CC\C=C(/C)CC\C=C(C)\CCC=C(C)C	A1JMB	[(2~{r},3~{r},4~{r},5~{s},6~{r})-3-acetamido-5-[(2~{s},3~{r},4~{r},5~{s},6~{r})-3-acetamido-6-(hydroxymethyl)-5-[(2~{s},3~{s},4~{s},5~{r},6~{r})-4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3-[(2~{s},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[[(2~{s},3~{s},4~{s},5~{r},6~{r})-4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3-[(2~{s},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[[(2~{s},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-3,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl] [oxidanyl-[(3~{s},6~{z},10~{e},14~{e})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] hydrogen phosphate
C[C@H](CCO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]9O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)CC\C=C(C)/CC\C=C(/C)CC\C=C(C)\CCC=C(C)C	A1JMC	[(2~{r},3~{r},4~{r},5~{s},6~{r})-3-acetamido-5-[(2~{s},3~{r},4~{r},5~{s},6~{r})-3-acetamido-6-(hydroxymethyl)-5-[(2~{s},3~{s},4~{s},5~{r},6~{r})-4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[[(2~{s},3~{s},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-3,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl] [oxidanyl-[(3~{s},6~{z},10~{e},14~{e})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] hydrogen phosphate
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	A1JME	castasterone
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	A1JMF	typhasterol
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	A1JMG	24-epi-brassinolide
CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	A1JMH	28-homobrassinolide
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	A1JMI	6-deoxocastasterone
CN1CCC(CC1)Nc2cccc3n(CC(F)(F)F)c(cc23)C#CCNc4ccc(cc4)[P](C)(C)=O	A1JMO	2-[3-[(4-dimethylphosphorylphenyl)amino]prop-1-ynyl]-~{n}-(1-methylpiperidin-4-yl)-1-[2,2,2-tris(fluoranyl)ethyl]indol-4-amine
CN1CC[C@@H](Nc2cccc3n(CC(F)(F)F)c(cc23)c4noc(CNC(=O)c5cnn(c5)C(C)(C)C)n4)[C@@H](F)C1	A1JMP	1-~{tert}-butyl-~{n}-[[3-[4-[[(3~{s},4~{r})-3-fluoranyl-1-methyl-piperidin-4-yl]amino]-1-[2,2,2-tris(fluoranyl)ethyl]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide
CNC(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3n2CC(F)(F)F)c(OC)c1	A1JMR	4-[3-[4-[[(3~{s},4~{r})-3-fluoranyl-1-methyl-piperidin-4-yl]amino]-1-[2,2,2-tris(fluoranyl)ethyl]indol-2-yl]prop-2-ynylamino]-3-methoxy-~{n}-methyl-benzamide
CCn1c(cc2cc(CNC)ccc12)C#CCNc3ccccc3	A1JMS	~{n}-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]aniline
C[C@H](CCO[P](O)(O)=O)CC\C=C(C)/CC\C=C(/C)CC\C=C(C)\CCC=C(C)C	A1JMT	[(3s,6z,10e,14e)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] dihydrogen phosphate
CCNC(=O)NCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	A1JMY	1-[2-[[(2~{s},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]ethyl]-3-ethyl-urea
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSc4ccc5ccccc5c4)[C@@H](O)[C@H]3O	A1JMZ	(2~{r},3~{r},4~{s},5~{s})-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol
CCN(CC)CCCNC(=O)C1CCN(CC1)c2sc3nc(cn3n2)c4ccc(C)cc4	A1JN0	~{n}-[3-(diethylamino)propyl]-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide
COC(=O)C1=C(C)N(c2cccc(c2)C(F)(F)F)C3=NNC(=O)N3[C@@H]1c4ccc(cc4CC[N+](C)(C)C)C#N	A1JN2	methyl (5~{r})-5-[4-cyano-2-[2-(trimethyl-$l^{4}-azanyl)ethyl]phenyl]-7-methyl-3-oxidanylidene-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)[C@@H](C)O	A1JN3	(7~{s},9~{s})-7-[(2~{r},4~{s},5~{s},6~{s})-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4-methoxy-6,9,11-tris(oxidanyl)-9-[(1~{r})-1-oxidanylethyl]-8,10-dihydro-7~{h}-tetracene-5,12-dione
CCC1=C(C)C2=Cc3n4c(C=C5[N@]6C(=Cc7n8c(C=C1[N@]2[Fe@]468)c(C)c7CC)[C@](C)(O)[C@]59CCC(=O)O9)c(CCC(O)=O)c3C	A1JN4	trans-heme d hydroxychlorin gamma-spirolactone
C[C@H]1OC(=O)c2c(O)cc3O[C@@]4(C)[C@@H](O)C[C@H]5C(C)(C)C(=O)C=C[C@]5(C)[C@@H]4Cc3c2[C@H]1OC(C)=O	A1JN7	chrodrimanin b
Nc1ncnc2n(cc(CCc3c[nH]c4ccccc34)c12)[C@H]5C[C@H](O)[C@@H](CO[P](O)(O)=O)O5	A1JNA	[(2r,3s,5r)-5-[4-azanyl-5-[2-(1h-indol-3-yl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C#Cc3ccccc3)C(=O)NC2=O	A1JNB	[(2r,3s,5r)-5-[2,4-bis(oxidanylidene)-5-(2-phenylethynyl)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
C[C@H](N1CN(N2C=CC(=O)C(=C2C1=O)O)c3ncc(Cl)cc3C)c4ccccc4	A1JNC	1-(5-chloranyl-3-methyl-pyridin-2-yl)-5-oxidanyl-3-[(1~{s})-1-phenylethyl]-2~{h}-pyrido[2,1-f][1,2,4]triazine-4,6-dione
OC(=O)CNCCCCc1c[nH]nn1	A1JND	2-[4-(1h-1,2,3-triazol-4-yl)butylamino]ethanoic acid
CC(=O)N(Cc1cccc(Cl)c1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c3sccc3)C(C)(C)C	A1JNF	n-[(2s)-1-[[(2s)-1-[2-[(3-chlorophenyl)methyl]-2-ethanoyl-hydrazinyl]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-2-carboxamide
NC(=N)NCCn1cc(nn1)c2c[nH]c3N=CNC(=O)c23	A1JNG	1-[2-[4-(4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-1,2,3-triazol-1-yl]ethyl]guanidine
OC(=O)c1ccc(nc1)c2c[nH]nc2	A1JNJ	6-(1~{h}-pyrazol-4-yl)pyridine-3-carboxylic acid
CN1CCC[C@H](C1)Nc2cc(C)c(nn2)c3ccc4cc(C)[nH]c4n3	A1JNK	5-methyl-~{n}-[(3~{r})-1-methylpiperidin-3-yl]-6-(2-methyl-1~{h}-pyrrolo[2,3-b]pyridin-6-yl)pyridazin-3-amine
CC[C@@H](NCCCc1c[nH]nn1)C(O)=O	A1JNL	(2~{s})-2-[3-(1~{h}-1,2,3-triazol-4-yl)propylamino]butanoic acid
C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)Cc1c(Cl)cccc1Cl)C=O	A1JNN	[(2~{s},3~{s})-3-[2-[2,6-bis(chloranyl)phenyl]ethanoylamino]-4-oxidanylidene-butan-2-yl]sulfamic acid
C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C=O	A1JNO	[(2~{s},3~{s})-3-[2-(1~{h}-indol-3-yl)ethanoylamino]-4-oxidanylidene-butan-2-yl]sulfamic acid
CCO\N=C(/C(=O)N[C@H](C=O)[C@H](C)N[S](O)(=O)=O)c1nsc(N)n1	A1JNP	[(2~{s},3~{s})-3-[[(2~{z})-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-ethanoyl]amino]-4-oxidanylidene-butan-2-yl]sulfamic acid
C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)C(=N/OCC(=O)OC(C)(C)C)\c1csc(N)n1)C=O	A1JNQ	[(2~{s},3~{s})-3-[[2-(2-azanylidene-1,3-thiazolidin-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethoxy]imino-ethanoyl]amino]-4-oxidanylidene-butan-2-yl]sulfamic acid
CO[C@@H](C(=O)N[C@H](C=O)[C@H](C)N[S](O)(=O)=O)c1ccccc1	A1JNR	[(2~{s},3~{s})-3-[[(2~{r})-2-methoxy-2-phenyl-ethanoyl]amino]-4-oxidanylidene-butan-2-yl]sulfamic acid
COC(=O)CO/N=C(/C(=O)N[C@H](C=O)[C@H](C)N[S](O)(=O)=O)c1csc(N)n1	A1JNT	[(2~{s},3~{s})-3-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxidanylidene-ethoxy)imino-ethanoyl]amino]-4-oxidanylidene-butan-2-yl]sulfamic acid
C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)Cc1ccccc1)C=O	A1JNU	[(2~{s},3~{s})-4-oxidanylidene-3-(2-phenylethanoylamino)butan-2-yl]sulfamic acid
C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)Cc1ccc(cc1)[N+]([O-])=O)C=O	A1JNV	{(2s,3s)-3-[2-(4-nitrophenyl)acetamido]-4-oxobutan-2-yl}sulfamic acid
C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)Cc1cccc(O)c1)C=O	A1JNW	[(2~{s},3~{s})-3-[2-(3-hydroxyphenyl)ethanoylamino]-4-oxidanylidene-butan-2-yl]sulfamic acid
OC(=O)CNCCc1c[nH]nn1	A1JNX	2-[2-(1~{h}-1,2,3-triazol-4-yl)ethylamino]ethanoic acid
COc1ccc(OC)c(c1)[S](=O)(=O)Nc2cnc3ccccc3c2	A1JNY	2,5-dimethoxy-~{n}-quinolin-3-yl-benzenesulfonamide
CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C/C=C6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=C[C@@H]1C	A1JNZ	abamectin
C[C@H](N1CN(N2C=CC(=O)C(=C2C1=O)O)c3ncc(Cl)c4ccncc34)c5ccccc5	A1JO0	1-(4-chloranyl-2,7-naphthyridin-1-yl)-5-oxidanyl-3-[(1~{s})-1-phenylethyl]-2~{h}-pyrido[2,1-f][1,2,4]triazine-4,6-dione
COCCOCCOc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c3ccc(cc3)C#N	A1JO1	(2~{s},4~{r})-~{n}-[(1~{s})-1-(4-cyanophenyl)ethyl]-1-[(2~{r})-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
COc1ccccc1CNCCc2cn(C)c3ccccc23	A1JO2	~{n}-[(2-methoxyphenyl)methyl]-2-(1-methylindol-3-yl)ethanamine
COCCOCCOc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c3ccc(cc3)n4ccnc4C	A1JO8	(2~{s},4~{r})-1-[(2~{r})-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-~{n}-[(1~{s})-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
COCCOCCOc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c3ccc(nc3)c4scnc4C	A1JO9	(2~{s},4~{r})-1-[(2~{r})-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-~{n}-[(1~{s})-1-[6-(4-methyl-1,3-thiazol-5-yl)pyridin-3-yl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Nc1cc(ccc1O)C(O)=O	A1JOG	3-amino-4-hydroxybenzoic acid
CN([C@@H]1C2CCN(CC2)[C@H]1Cc3cccnc3)C(=O)Oc4ccc5ccccc5c4	A1JOH	naphthalen-2-yl ~{n}-methyl-~{n}-[(2~{s},3~{r})-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamate
O=C(Nc1ccccc1)O[C@@H]2C3CCN(CC3)[C@H]2Cc4cccnc4	A1JOI	[(2~{s},3~{r})-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] ~{n}-phenylcarbamate
C[C@@H]1[C@@H](C)[C@](C)(CCC(/C)=C/CO[P](O)(=O)O[P](O)(O)=O)C(=C1C)C	A1JOQ	alpha-presodorifen diphosphate
OC(=O)CCc1cc(n(n1)c2cccc(c2)C(F)(F)F)c3ccccc3	A1JOT	3-[5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic acid
COc1ccccc1CNCCc2c[nH]c3ccccc23	A1JOW	2-(1~{h}-indol-3-yl)-~{n}-[(2-methoxyphenyl)methyl]ethanamine
CN[C@H]1Cc2ccc(O)c(c2)n3cnc(C[C@H](NC(=O)[C@H](CC(C)C)NC1=O)C(O)=O)c3	A1JPI	(7~{s},10~{s},13~{s})-13-(methylamino)-10-(2-methylpropyl)-18-oxidanyl-9,12-bis(oxidanylidene)-2,4,8,11-tetrazatricyclo[13.3.1.1^{2,5}]icosa-1(19),3,5(20),15,17-pentaene-7-carboxylic acid
CCOC(=O)c1ccc2n(CCCN3CCCC3=O)c(nc2c1)c4ccccc4	A1JPK	ethyl 1-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]-2-phenyl-benzimidazole-5-carboxylate
Cc1nonc1C(=O)N[C@@H](C2CCCCC2)c3[nH]nc(C[C@H]4CCc5ncc(Br)n5C4)n3	A1JPQ	~{n}-[(~{s})-[3-[[(6~{r})-3-bromanyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]-1~{h}-1,2,4-triazol-5-yl]-cyclohexyl-methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
Cc1nonc1C(=O)N[C@@H](C2CCCCC2)c3[nH]nc(CC4=NNC(=O)c5ccccc45)n3	A1JPS	~{n}-[(~{s})-cyclohexyl-[3-[(4-oxidanylidene-3~{h}-phthalazin-1-yl)methyl]-1~{h}-1,2,4-triazol-5-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CN1C(=O)N(Cc2n[nH]c(n2)[C@@H](NC(=O)c3nonc3C)C4CCCCC4)c5cc(Br)ccc5C1=O	A1JPU	~{n}-[(~{s})-[3-[[7-bromanyl-3-methyl-2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-1~{h}-1,2,4-triazol-5-yl]-cyclohexyl-methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
OC(=O)[C@@H]1CS[C@@H](N1C(=O)CCS)c2ccccc2O	A1JPY	rentiapril
OC(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccc(C(O)=O)c(O)c2	A1JQ6	4-[(4-carboxyphenyl)sulfonylamino]-2-oxidanyl-benzoic acid
Cc1ccc(N[S](=O)(=O)c2ccc(cc2)C(O)=O)cc1	A1JQ7	4-[(4-methylphenyl)sulfamoyl]benzoic acid
C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)Nc2cc(F)c(F)c(COc3cc(F)c(Br)cc3CN4CC[C@H](O)C4)c2F	A1JQP	~{n}-[3-[[4-bromanyl-5-fluoranyl-2-[[(3~{s})-3-oxidanylpyrrolidin-1-yl]methyl]phenoxy]methyl]-2,4,5-tris(fluoranyl)phenyl]-2-chloranyl-4-methylsulfonyl-benzamide
COC[C@H]\1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3O)C4=C(C[C@H](O)[C@]4(C)/C=C\12)[C@H](C)CNC(=O)CCCCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C	A1JQT	~{n}'-[(2~{s})-3,3-dimethyl-1-[(2~{s},4~{r})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]-~{n}-[(2~{s})-2-[(1~{e},3~{r},4~{s},8~{r},9~{r},10~{r},11~{s},14~{s})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{s},3~{r},4~{s},5~{s},6~{r})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]tridecanediamide
Fc1cc(F)c(F)c(c1F)[S](=O)(=O)N2CCn3c(C2)nnc3C(F)(F)F	A1JQV	7-[2,3,5,6-tetrakis(fluoranyl)phenyl]sulfonyl-3-(trifluoromethyl)-6,8-dihydro-5~{h}-[1,2,4]triazolo[4,3-a]pyrazine
Cc1ccnc(c1)n2c(C)cc(C=O)c2C	A1JRB	2,5-dimethyl-1-(4-methylpyridin-2-yl)pyrrole-3-carbaldehyde
CNC(=O)c1ccc(cc1F)c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2	A1JRF	capmatinib
Cc1cc(C=O)c(C)n1c2ccc(OCC(O)=O)cc2	A1JS5	2-[4-(3-methanoyl-2,5-dimethyl-pyrrol-1-yl)phenoxy]ethanoic acid
OC(=O)c1coc2C[C@@H](CCc12)c3cccc(c3)C(F)(F)F	A1JS6	(6~{r})-6-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3)c2cc1OC	A1JS8	cabozantinib
Cc1cc(nc(n1)[n+]2ccn(c2)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)C(=O)N[C@@H]7CC[C@H](CC7)NCC(F)(F)F	A1JSF	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-[3-[4-methyl-6-[[4-[2,2,2-tris(fluoranyl)ethylamino]cyclohexyl]carbamoyl]pyrimidin-2-yl]imidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
OC(=O)c1ccc(N[S](=O)(=O)c2cccc(F)c2)cc1	A1JSI	4-[(3-fluorophenyl)sulfonylamino]benzoic acid
Cc1cc(nc(c2ccnc3cc(CN4C(=O)[C@H]5[C@@H](C4=O)C5(C)C)sc23)c1C(=O)N6CC[C@H](N)C6)C(F)(F)F	A1JSJ	3-((7-(3-((s)-3-aminopyrrolidine-1-carbonyl)-4-methyl-6-(trifluoromethyl)pyridin-2-yl)thieno[3,2-b]pyridin-2-yl)methyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
Cc1cc(Cl)cc2c1O[C@H]3CCC[N@](CC\C=C\CC[N@]4CC(=O)[N@](Cc5sc6c(c5)nccc26)C4=O)C3	A1JSK	(43s,z)-25-chloro-23-methyl-3-oxa-1(7,2)-thieno[3,2-b]pyridina-4(3,1)-piperidina-11(1,3)-imidazolidina-2(1,2)-benzenacyclododecaphan-7-ene-112,114-dione
Cc1ccc2cc(ccc2c1)[S](=O)(=O)NCCC(O)=O	A1JSL	3-[(6-methylnaphthalen-2-yl)sulfonylamino]propanoic acid
COCCNCc1ccc(nc1)c2sc3c(Oc4ccc(NC(=O)C5(CC5)C(=O)Nc6ccc(F)cc6)cc4F)ccnc3c2	A1JSO	sitravatinib
COc1ccc2c(Oc3cc(O[P](O)(O)=O)ccc3[C@@]24OC(=O)c5ccccc45)c1	A1JSP	[(1~{s})-6'-methoxy-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate
COc1ccc2c(Oc3cc(O[P](O)(O)=O)ccc3[C@]24OC(=O)c5ccccc45)c1	A1JSQ	[(1~{r})-6'-methoxy-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate
COCCNCc1ccc(nc1)c2sc3c(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)ccnc3c2	A1JSR	glesatinib
Cn1cc(cn1)c2ccc3ncc(n3c2)[S](=O)(=O)n4ncc5ncc(cc45)c6cnn(C)c6	A1JT6	glumetinib
COc1ccccc1[C@H]2CCc3c(C2)occ3C(O)=O	A1JTB	(6~{s})-6-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc5ccc(cc5)c6scnc6C)C(C)(C)C)C(C)(C)C)cc2	A1JTC	(2~{s},4~{r})-1-[(2~{s})-2-[2-[2-[2-[2-[2-[2-[2-[[(2~{s})-3,3-dimethyl-1-[(2~{s},4~{r})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{n}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
[Rh].CC(=O)O[Rh](OC(=O)C)(OC(=O)C)OC(=O)C	A1JTN	dirhodium tetraacetate
CC(C)(CCCCCC(O)CCCCCC(C)(C)C(O)=O)C(O)=O	A1JTY	bempedoic acid
CO[C@@H]1C[C@@]2(C)CN(C[C@]1(C)[NH2+]2)c3nc(OC[C@@]45CCC[NH+]4C[C@H](F)C5)nc6c(F)c(c(F)cc36)c7cc(O)cc8cccc(C#C)c78	A1JU2	4-[6,8-bis(fluoranyl)-2-[[(2~{r},8~{s})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1~{s},5~{s},6~{r})-6-methoxy-1,5-dimethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-naphthalen-2-ol
C[C@@]1(O)CNCCN(C1)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)c(c(F)cc25)c6cc(O)cc7cccc(Cl)c67	A1JU3	(6~{r})-1-[7-(8-chloranyl-3-oxidanyl-naphthalen-1-yl)-6,8-bis(fluoranyl)-2-[[(2~{r},8~{s})-2-fluoranyl-2,3,4,5,6,7-hexahydro-1~{h}-pyrrolizin-4-ium-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-diazepan-4-ium-6-ol
CN(C)CC1(CC1)COc2nc(N3C[C@@H]4CC[C@H](C3)N4)c5cc(F)c(c(F)c5n2)c6cc(O)cc7ccccc67	A1JU5	4-[4-[(1~{s},5~{r})-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-bis(fluoranyl)quinazolin-7-yl]naphthalen-2-ol
C[C@]12CC[C@H](CN(C1)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc6c(F)c(c(F)cc36)c7cc(O)cc8ccccc78)N2	A1JU6	4-[6,8-bis(fluoranyl)-2-[[(2~{r},8~{s})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1~{s},5~{r})-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol
Oc1cc2cccc(Cl)c2c(c1)c3c(F)cc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7CCCOCC7	A1JU7	4-[6,8-bis(fluoranyl)-2-[[(2~{r},8~{s})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-5-chloranyl-naphthalen-2-ol
C[C@@]1(O)COCCN(C1)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)c(c(F)cc25)c6cc(O)cc7cccc(C#C)c67	A1JU8	(6~{s})-4-[7-(8-ethynyl-3-oxidanyl-naphthalen-1-yl)-6,8-bis(fluoranyl)-2-[[(2~{r},8~{s})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
C[C@]12C[C@@H](O)[C@](C)(CN(C1)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc6c(F)c(c(F)cc36)c7cc(O)cc8cccc(C#C)c78)N2	A1JU9	(1~{s},5~{s},6~{r})-3-[7-(8-ethynyl-3-oxidanyl-naphthalen-1-yl)-6,8-bis(fluoranyl)-2-[[(2~{r},8~{s})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-dimethyl-3,8-diazabicyclo[3.2.1]octan-6-ol
CCOc1ccc2c(NC3CCN(CC3)Cc4ccccc4)nc(nc2c1)N5CCC(CC5)N(C)C	A1JUO	2-[4-(dimethylamino)piperidin-1-yl]-7-ethoxy-~{n}-[1-(phenylmethyl)piperidin-4-yl]quinazolin-4-amine
CCOc1ccc2c(NC3CCN(CC3)Cc4ccccc4)cc(nc2c1)N5CCC(CC5)NCc6ccc(OC)cc6	A1JUP	7-ethoxy-2-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]-~{n}-[1-(phenylmethyl)piperidin-4-yl]quinolin-4-amine
CCOc1ccc2c(NC3CCN(CC3)Cc4ccccc4)cc(NCCCN(C)C)nc2c1	A1JUQ	~{n}2-[3-(dimethylamino)propyl]-7-ethoxy-~{n}4-[1-(phenylmethyl)piperidin-4-yl]quinoline-2,4-diamine
CCOc1ccc2c(NC3CCN(CC3)Cc4ccccc4)cc(nc2c1)N5CCC(CC5)N(C)C	A1JUR	2-[4-(dimethylamino)piperidin-1-yl]-7-ethoxy-~{n}-[1-(phenylmethyl)piperidin-4-yl]quinolin-4-amine
CCOc1ccc2c(NC3CCN(CC3)Cc4ccccc4)cc(nc2c1)N5CCC(CC5)NCc6ccc(OCc7cn(CCOC)nn7)cc6	A1JUS	7-ethoxy-2-[4-[[4-[[1-(2-methoxyethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]methylamino]piperidin-1-yl]-~{n}-[1-(phenylmethyl)piperidin-4-yl]quinolin-4-amine
C=CCCOC1=Cc2ccccc2NC1=O	A1JUV	3-but-3-enoxy-1~{h}-quinolin-2-one
O=C1CCC(=O)N1c2ccc3Sc4ccccc4C(=O)c3c2	A1JUW	1-(9-oxidanylidenethioxanthen-2-yl)pyrrolidine-2,5-dione
O=C1Nc2ccccc2[C@@H]3C[C@H]4CCO[C@@]134	A1JUX	(1r,10s,12s)-15-oxa-3-azatetracyclo[8.5.0.01,12.04,9]pentadeca-4,6,8-trien-2-one
OC(=O)[C@H]1[C@H]2CC[C@H]([C@H]3C[C@@H]23)[C@@H]1Nc4nc(ncc4F)c5n[nH]c6ncc(F)cc56	A1JV9	(1~{r},2~{s},4~{r},5~{s},6~{s},7~{s})-7-[[5-fluoranyl-2-(5-fluoranyl-1~{h}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.0^{2,4}]nonane-6-carboxylic acid
OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)C(F)(F)Oc3ccc(Br)cc23	A1JVD	1-[2-[6-bromanyl-2,2-bis(fluoranyl)-3-oxidanylidene-1,4-benzoxazin-4-yl]ethanoylamino]cyclohexane-1-carboxylic acid
OC(=O)C1(CCC(F)(F)CC1)NC(=O)CN2C(=O)Sc3c(F)cc(Br)cc23	A1JVE	1-[2-(5-bromanyl-7-fluoranyl-2-oxidanylidene-1,3-benzothiazol-3-yl)ethanoylamino]-4,4-bis(fluoranyl)cyclohexane-1-carboxylic acid
OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)COc3ccc(cc23)c4ccccc4	A1JVF	1-[2-(3-oxidanylidene-6-phenyl-1,4-benzoxazin-4-yl)ethanoylamino]cyclohexane-1-carboxylic acid
OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)Oc3ccc(cc23)c4ccccc4	A1JVG	1-[2-(2-oxidanylidene-5-phenyl-1,3-benzoxazol-3-yl)ethanoylamino]cyclohexane-1-carboxylic acid
OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)Sc3ccc(Cl)cc23	A1JVH	1-[2-(5-chloranyl-2-oxidanylidene-1,3-benzothiazol-3-yl)ethanoylamino]cyclohexane-1-carboxylic acid
N[C@@H](Cc1[te]ccc1)C(O)=O	A1JWF	2-tellurophenealanine
N[C@@H]1c2ccccc2CC13CCN(CC3)C(=O)c4cccc(c4)[S](O)(=O)=O	A1JWN	3-[(1~{s})-1-azanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]carbonylbenzenesulfonic acid
CNC(=O)[C@H](CN1C=CC(=O)NC1=O)NC(=O)c2c(OC)cnc3[nH]cnc23	A1JWP	n-[(2s)-3-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-1-(methylamino)-1-oxidanylidene-propan-2-yl]-6-methoxy-3h-imidazo[4,5-b]pyridine-7-carboxamide
Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(C)(C)C	A1JWQ	5-[(3-tert-butylphenoxy)methyl]-1-methyl-3-oxidanyl-pyrazole-4-carboxylic acid
Cn1nc(O)c(C(O)=O)c1CNc2cccc(c2)[S](F)(F)(F)(F)F	A1JWR	1-methyl-3-oxidanyl-5-[[[3-[pentakis(fluoranyl)-$l^{6}-sulfanyl]phenyl]amino]methyl]pyrazole-4-carboxylic acid
CC1=NC=C(C[n+]2csc(CCO)c2C)C(=O)N1	A1JWS	oxythiamine
COc1ccc2C=C[P](O)(=O)Oc2c1	A1JX9	7-methoxy-2-oxidanyl-3,4-dihydro-1,2$l^{5}-benzoxaphosphinine 2-oxide
C[C@H]1CS[C@@H](N=C1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccccc2)C=O	A1JXD	(2~{r})-2-[(1~{r})-1-[[(2~{r})-2-azanyl-2-phenyl-ethanoyl]amino]-2-oxidanylidene-ethyl]-5-methyl-5,6-dihydro-2~{h}-1,3-thiazine-4-carboxylic acid
OC(=O)c1cccc(NC(=O)CN(CCCCNCc2ccc(c(Cl)c2)c3ccccc3)CC(=O)NCCOCCOCC#C)c1	A1JXM	3-[2-[4-[(3-chloranyl-4-phenyl-phenyl)methylamino]butyl-[2-oxidanylidene-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethyl]amino]ethanoylamino]benzoic acid
O[P](O)(=O)Oc1c2[C@H]3C[C@H](c4cc5[C@@H]6C[C@@H](c7ccccc67)c5cc34)c2c(O[P](O)(=O)OCCc8c[nH]nn8)c9[C@H]%10C[C@H](c%11cc%12[C@@H]%13C[C@@H](c%14ccccc%13%14)c%12cc%10%11)c19	A1JXR	molecular tweezer (birc5)
CC1=[O+][Rh]234(=[Rh](O)(O1)(OC(=[O+]2)C)([O+]=C(C)O3)[O+]=C(C)O4)O	A1JZ3	rhodium tetraacetate dihydrate
CC(C)NC(=O)N1CC[C@@H](C1)N=C2Nc3cc(F)ccc3N(CC(F)F)c4ccc(Cl)cc24	A1JZR	(3~{s})-3-[(~{z})-[11-[2,2-bis(fluoranyl)ethyl]-8-chloranyl-3-fluoranyl-5~{h}-benzo[b][1,4]benzodiazepin-6-ylidene]amino]-~{n}-propan-2-yl-pyrrolidine-1-carboxamide
CCOc1ccccc1CN(Cc2cccc(Oc3ccc(C)cc3)c2)C(=O)c4cc(C(O)=O)c(cc4C(O)=O)C(O)=O	A1JZU	5-[(2-ethoxyphenyl)methyl-[[3-(4-methylphenoxy)phenyl]methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid
CNc1nc(Nc2ccc(cc2OC)C(=O)N3CCOCC3)nc4[nH]cc(Cl)c14	A1K	[4-[[5-chloranyl-4-(methylamino)-7~{h}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-phenyl]-morpholin-4-yl-methanone
CNC(=O)NC(=N)NCCC[C@H](NC(=O)C[N-][N+]#N)C(=O)N(Cc1ccccc1)Cc2ccccc2	A1L	[2-[[(2s)-1-[bis(phenylmethyl)amino]-5-[[n-(methylcarbamoyl)carbamimidoyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-diazonio-azanide
CCCCCCCCCCC[C@@H](CC(O)=O)OC(=O)CCCCCCCCC	A1L01	(3~{s})-3-decanoyloxytetradecanoic acid
Oc1ccc(c(O)c1)c2onc(c2c3ccc(Cl)cc3)C(F)(F)F	A1L04	4-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol
CCCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)Nc3ccc(OC4CCN(C)CC4)cc3	A1L07	3,6,6-trimethyl-~{n}-[(2~{s})-1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]amino]-1-oxidanylidene-hexan-2-yl]-4-oxidanylidene-5,7-dihydro-1~{h}-indole-2-carboxamide
CCCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)NCc3ccccc3	A1L08	3,6,6-trimethyl-4-oxidanylidene-~{n}-[(2~{s})-1-oxidanylidene-1-[(phenylmethyl)amino]hexan-2-yl]-5,7-dihydro-1~{h}-indole-2-carboxamide
CCCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)NCc3ccc(CN(C)C)cc3	A1L09	~{n}-[(2~{s})-1-[[4-[(dimethylamino)methyl]phenyl]methylamino]-1-oxidanylidene-hexan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{h}-indole-2-carboxamide
CCC(CC)c1nn(c2ccc(F)cc2)c3nc(cc(C(O)=O)c13)N4CCN(CC4)C(=O)OCC(C)C	A1L0A	1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CC(C)C[C@H](NC(=O)c1cn(nn1)C2CCCCC2)B(O)O	A1L0C	[(1r)-1-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]-3-methyl-butyl]boronic acid
OB(O)[C@@H](NC(=O)c1cn(nn1)C2CCCCC2)C3CCCCC3	A1L0D	[(~{r})-cyclohexyl-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]methyl]boronic acid
CC(\CC[C@H]1C(=C[C@H](O)CC1(C)C)C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C	A1L0E	(1~{r})-3,5,5-trimethyl-4-[(1~{e},3~{e},5~{e},7~{e},9~{e},11~{e},13~{e},15~{e})-3,7,12,16-tetramethyl-18-[(1~{r},4~{r})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-ol
COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N@]3C2=C1C7=NC(=Cc6c(C)c5C=C)C(=C7CCC(O)=O)C)C(=C4C=C)C	A1L0F	mg-2,4-divinyl-phaeoporphyrin a5-monometyl ester
N[C@@H](CC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4cccc(c4)C#N	A1L0G	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{n}-[(3~{s})-3-azanyl-3-(3-cyanophenyl)propanoyl]sulfamate
N[C@@H](CC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4ccccc4Br	A1L0H	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{n}-[(3~{s})-3-azanyl-3-(2-bromophenyl)propanoyl]sulfamate
C[C@H]1N(CCc2n(nnc12)c3ncc(F)cn3)C(=O)c4cccc(c4Cl)C(F)(F)F	A1L0I	jnj-54175446
COC(=O)c1ccc(cc1)[P](O)(=O)OCCO	A1L0L	2-hydroxyethyloxy-(4-methoxycarbonylphenyl)phosphinic acid
COC(=O)c1ccc(cc1)[P](O)(=O)OCCOCc2ccccc2	A1L0M	(4-methoxycarbonylphenyl)-(2-phenylmethoxyethoxy)phosphinic acid
OCCO[P](O)(=O)c1ccc(cc1)C(O)=O	A1L0N	4-[2-hydroxyethyloxy(oxidanyl)phosphoryl]benzoic acid
OC(=O)c1ccc(cc1)[P](O)(=O)OCCOCc2ccccc2	A1L0O	4-[oxidanyl(2-phenylmethoxyethoxy)phosphoryl]benzoic acid
COc1ccc2[C@@H](CC=C)[C@@H]3N(CCc4cc5OCOc5cc34)Cc2c1OC	A1L0P	psfl1191
Cc1nnc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)n1c5cc(Cl)ccc5C(F)(F)F	A1L0Q	(2~{s},3~{r},4~{r},5~{r},6~{r})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[4-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CN1N=C([C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccc(Br)c(F)c4F)N(C1=S)c5cc(Cl)ccc5C(F)(F)F	A1L0R	5-[(2~{s},3~{r},4~{r},5~{r},6~{r})-4-[4-[4-bromanyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]-4-[5-chloranyl-2-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazole-3-thione
COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/CCC=C(C)C	A1L0S	anhydrorhodovibrin 
CC(C)C[P](O)(O)=O	A1L0T	2-methylpropylphosphonic acid
Cc1nc(C)c(O)c(n1)C(=O)NCC(O)=O	A1L0U	2-[(2,6-dimethyl-5-oxidanyl-pyrimidin-4-yl)carbonylamino]ethanoic acid
Cc1nc(Cc2ccc(F)cc2)c(O)c(n1)C(=O)NCC(O)=O	A1L0V	2-[[6-[(4-fluorophenyl)methyl]-2-methyl-5-oxidanyl-pyrimidin-4-yl]carbonylamino]ethanoic acid
Cc1nc(CCc2ccc(F)cc2)c(O)c(n1)C(=O)NCC(O)=O	A1L0W	2-[[6-[2-(4-fluorophenyl)ethyl]-2-methyl-5-oxidanyl-pyrimidin-4-yl]carbonylamino]ethanoic acid
Cc1nc(Cc2ccc(cc2)c3ccccc3)nc(C(=O)NCC(O)=O)c1O	A1L0X	2-[[6-methyl-5-oxidanyl-2-[(4-phenylphenyl)methyl]pyrimidin-4-yl]carbonylamino]ethanoic acid
CN1C=C(c2oc(cc2C1=O)c3[nH]c(nc3)c4ccccc4)c5cc(ccc5Oc6c(C)cc(F)cc6C)C(C)(C)O	A1L0Y	7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methyl-2-(2-phenyl-1h-imidazol-5-yl)furo[3,2-c]pyridin-4(5h)-one
CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[C@H]3CCN(C)CC34CC4)cc1	A1L10	1-[(4-fluorophenyl)methyl]-1-[(8~{s})-5-methyl-5-azaspiro[2.5]octan-8-yl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C3CCN(C)CC3)cc1	A1L11	pimavanserin
CCc1nc([nH]c1c2oc3c(c2)C(=O)N(C)C=C3c4cc(ccc4Oc5c(C)cc(F)cc5C)C(C)(C)O)C67CC8CC(CC(C8)C6)C7	A1L12	2-(2-(adamantan-1-yl)-4-ethyl-1h-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5h)-one
CN(C)c1ccc(cc1)c2sc3cc(C)ccc3n2	A1L13	~{n},~{n}-dimethyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
Cc1ncc(CN/2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC/2=C(O)/Cc3ccccc3)C)c(N)n1	A1L14	2-[(2~{e})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(1-oxidanyl-2-phenyl-ethylidene)-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H](O[C@@H]5[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]5n6cnc7c(N)ncnc67)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O	A1L15	[[(2~{r},3~{r},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-[(2~{s},3~{r},4~{s},5~{r})-5-[[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
CC(C)[C@@]1(O)c2ccccc2c3ncccc13	A1L16	(5~{r})-5-propan-2-ylindeno[1,2-b]pyridin-5-ol
COC(=O)c1cccc2c1c3ccccc3[C@]2(O)C(F)(F)F	A1L17	methyl (9~{r})-9-oxidanyl-9-(trifluoromethyl)fluorene-4-carboxylate
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@@H](O)[C@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	A1L1A	phytanoyl-coa
C[C@@H](O)C(=O)N(c1ccc(nc1)c2ccccc2)[C@@](C)(C(=O)N[C@@H](C)c3ccc(F)cc3)c4cccnc4	A1L1B	(2~{r})-~{n}-[(1~{s})-1-(4-fluorophenyl)ethyl]-2-[[(2~{r})-2-oxidanylpropanoyl]-(6-phenylpyridin-3-yl)amino]-2-pyridin-3-yl-propanamide
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CC\C=C/C/C=C\C\C=C/C/C=C\C\C=C/C\C=C/CC	A1L1C	[(2~{r})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (4~{z},7~{z},10~{z},13~{z},16~{z},19~{z})-docosa-4,7,10,13,16,19-hexaenoate
CCCCOc1ccc(cc1)C(=O)NN2[C@@H](Nc3ccccc3C2=O)c4ccc(OC)cc4	A1L1D	c1r
CCc1nn2c(C)cc(C)nc2c1Cc3ccc(cc3)c4oc(nn4)C5CCNCC5	A1L1E	ne52-qq57
CCCCCCCC(=O)OCC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/[CH]=[C@]=[C]1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O)\C=C\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C	A1L1F	[(2~{z},4~{e},6~{e},8~{e},10~{e},12~{e},14~{e})-17-[(4~{s},6~{r})-4-acetyloxy-2,2,6-trimethyl-6-oxidanyl-cyclohexylidene]-6,11,15-trimethyl-2-[(~{e})-2-[(1~{s},4~{s},6~{r})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]heptadeca-2,4,6,8,10,12,14,16-octaenyl] octanoate
CC(=C/C=C/C=C(C)/C=C/C=C(CO)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)\C=C\C=C(C)\[CH]=[C@@]=[C]3C(C)(C)C[C@H](O)C[C@@]3(C)O	A1L1G	(1~{r},3~{s})-6-[(3~{e},5~{e},7~{e},9~{e},11~{e},13~{e},15~{z},17~{e})-16-(hydroxymethyl)-3,7,12-trimethyl-18-[(1~{s},4~{s},6~{r})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethyl-cyclohexane-1,3-diol
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC	A1L1H	[(2~{r})-3-[2-(dimethylamino)ethoxy-oxidanyl-phosphoryl]oxy-2-[(~{z})-octadec-9-enoyl]oxy-propyl] (~{z})-octadec-9-enoate
CC(=O)\C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C	A1L1M	(7e)-6-methyl-8-[(4s)-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octa-3,5,7-trien-2-one
C[C@@H](F)C(=O)N1CCc2ccc(cc2C1)c3ccc(cc3)C(F)(F)F	A1L1N	(2~{r})-2-fluoranyl-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{h}-isoquinolin-2-yl]propan-1-one
CCC(=O)N1CCc2ccc(cc2C1)c3ccc(cc3)C(F)(F)F	A1L1O	1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{h}-isoquinolin-2-yl]propan-1-one
OC[C@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	A1L1P	(2r,3s,4s,5s,6r)-6-[(1s)-1,2-bis(oxidanyl)ethyl]oxane-2,3,4,5-tetrol
Cc1ccc2ccc(NC(=O)CNCC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1	A1L1R	~{n}-(7-methyl-1,8-naphthyridin-2-yl)-2-[[2-[(7-methyl-1,8-naphthyridin-2-yl)amino]-2-oxidanylidene-ethyl]amino]ethanamide
Cc1ccc2ccc(NC(=O)CCNCCC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1	A1L1S	~{n}-(7-methyl-1,8-naphthyridin-2-yl)-3-[[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]-3-oxidanylidene-propyl]amino]propanamide
N[C@H](C(=O)N[C@H]1CN([C@H](C(O)=O)c2ccc(O)cc2)C1=O)c3ccc(O)cc3	A1L1U	nocardicin g
C[C@@H]1CC[C@@]2(CC1)CCc3ccc(C)c([C@H](OC(C)(C)C)C(O)=O)c23	A1L1V	(2~{s})-2-(4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl)-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
C[C@@H]1CC[C@@]2(CC1)CCc3c(cc(C)c([C@H](OC(C)(C)C)C(O)=O)c23)C(=O)NC4CCCCCC4	A1L1W	(2~{s})-2-[7-(cycloheptylcarbamoyl)-4',5-dimethyl-spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
CCc1[nH]c(c(COC)n1)c2oc3c(c2)C(=O)N(C)C=C3c4cc(ccc4Oc5c(C)cc(F)cc5C)C(C)(C)O	A1L1X	2-[2-ethyl-4-(methoxymethyl)-1~{h}-imidazol-5-yl]-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
Oc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)c(O)c3O2	A1L1Z	herbacetin
Fc1cc(F)cc(c1)[C@@H](N(C2CC2)C(=O)CCl)C(=O)NC3CCCC3	A1L20	(2~{r})-2-[3,5-bis(fluoranyl)phenyl]-2-[2-chloranylethanoyl(cyclopropyl)amino]-~{n}-cyclopentyl-ethanamide
NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(=O)N[C@@H](CCc3[nH]nnn3)C(O)=O)C(=O)N1)N	A1L22	(2~{s})-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1~{h}-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]-4-(1~{h}-1,2,3,4-tetrazol-5-yl)butanoic acid
NC1=NC(=C(NC(=O)Nc2ccc(cc2Cl)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1)N	A1L23	(2~{s})-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1~{h}-pyrimidin-5-yl]carbamoylamino]-3-chloranyl-phenyl]carbonylamino]pentanedioic acid
NC1=NC(=C(NC(=O)Nc2ccc(cc2Cl)C(=O)N[C@@H](CCc3[nH]nnn3)C(O)=O)C(=O)N1)N	A1L24	(2~{s})-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1~{h}-pyrimidin-5-yl]carbamoylamino]-3-chloranyl-phenyl]carbonylamino]-4-(1~{h}-1,2,3,4-tetrazol-5-yl)butanoic acid
Cc1cc(ccc1NC(=O)NC2=C(N)N=C(N)NC2=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	A1L25	(2~{s})-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1~{h}-pyrimidin-5-yl]carbamoylamino]-3-methyl-phenyl]carbonylamino]pentanedioic acid
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)CO[P](O)(=O)O[C@H]1[C@H](O)[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O	A1L26	pip2(20:4/18:0)
CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\C=C(/C)C[C@@H](C)\C=C\C=C4/CO[C@@H]5\C(=N/O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2	A1L27	milbemycin oxime
CN1CCN(CC1)c2ccc(C)c(c2)C(=O)NC3(CC3)c4ccnc5ccccc45	A1L2A	2-methyl-5-(4-methylpiperazin-1-yl)-~{n}-(1-quinolin-4-ylcyclopropyl)benzamide
CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	A1L2B	[(2r,3s,4s,5r,6s)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl (2r,3r)-3-oxidanyl-2-tetradecyl-octadecanoate
OCC1=CC(=O)Oc2cc(O)ccc12	A1L2C	4-(hydroxymethyl)-7-oxidanyl-chromen-2-one
CCOC(=O)C1=CC(=O)Oc2cc(O)ccc12	A1L2D	ethyl 7-oxidanyl-2-oxidanylidene-chromene-4-carboxylate
[O-][N+](=O)c1cc(ccc1C[C@@H]2OC(=O)C=C2)c3ccccc3	A1L2E	(5s)-5-[(3-nitro[1,1'-biphenyl]-4-yl)methyl]furan-2(5h)-one
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@H](O[P](O)(O)=O)[C@H](O)[C@H]1O	A1L2F	[(2~{r})-1-octadecanoyloxy-3-[oxidanyl-[(2~{r},3~{s},5~{r},6~{r})-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] nonadecanoate
CC(C)(C)ON	A1L2G	o-tert-butylhydroxylamine
CCCCCCOc1ccc(cc1)[C@H](SCC(=O)N(C)O)[P](O)(O)=O	A1L2H	[(~{s})-(4-hexoxyphenyl)-[2-[methyl(oxidanyl)amino]-2-oxidanylidene-ethyl]sulfanyl-methyl]phosphonic acid
CO[C@H]1O[C@H](C)[C@@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	A1L2I	acarviosin
Cc1cccc(CCN2CCC(CC2)C(=O)c3ccc(N[S](C)(=O)=O)cc3)n1	A1L2J	~{n}-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-4-yl]carbonylphenyl]methanesulfonamide
Nc1nc(N)c(nc1Cl)C(=O)NC(=N)Nc2ccccc2	A1L2K	phenamil
OC(=O)CNC(=O)C1=C(O)N(OCC2CC2)c3ccccc3C1=O	A1L2L	2-[[1-(cyclopropylmethoxy)-2-oxidanyl-4-oxidanylidene-quinolin-3-yl]carbonylamino]ethanoic acid
C[C@@H](Nc1cc(nc2nc(nn12)C3CC3)N4CCN(CC4)C(N)=O)c5ccc6ccccc6c5	A1L2M	4-[2-cyclopropyl-7-[[(1~{r})-1-naphthalen-2-ylethyl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxamide
CCO/N=C(C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)Sc2scc(n2)c3cc[n+](C)cc3)C(O)=O)/c4nsc(N[P](O)(O)=O)n4	A1L2O	(2~{r})-2-[(1~{r})-1-[[(2~{z})-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]ethanoyl]amino]-2-oxidanylidene-ethyl]-5-[[4-(1-methylpyridin-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2~{h}-1,3-thiazine-4-carboxylic acid
COc1nc(OCc2cccc(c2C)c3ccccc3)ncc1CN4CCCC[C@H]4C(O)=O	A1L2P	(2~{s})-1-[[4-methoxy-2-[(2-methyl-3-phenyl-phenyl)methoxy]pyrimidin-5-yl]methyl]piperidine-2-carboxylic acid
Nc1nc(NCc2ccc3OCOc3c2)cc(n1)c4cccc5[nH]ccc45	A1L2T	~{n}4-(1,3-benzodioxol-5-ylmethyl)-6-(1~{h}-indol-4-yl)pyrimidine-2,4-diamine
NCCCCCC(=O)N1CCC[C@@H]1C(O)=O	A1L2U	1-(6-azanylhexanoyl)pyrrolidine-2-carboxylic acid
Oc1ccc(c(O)c1)C(=O)\C=C\c2ccc(O)c(Cl)c2	A1L2V	(~{e})-1-[2,4-bis(oxidanyl)phenyl]-3-(3-chloranyl-4-oxidanyl-phenyl)prop-2-en-1-one
Oc1ccc(c(O)c1)C(=O)\C=C\c2ccc(O)c(Br)c2	A1L2W	(~{e})-1-[2,4-bis(oxidanyl)phenyl]-3-(3-bromanyl-4-oxidanyl-phenyl)prop-2-en-1-one
COCC1=CC(=O)Oc2cc(O)ccc12	A1L2Z	7-hydroxy-4-methoxymethylcoumarin
CC#CCn1cc(cn1)N(CC2CC2)c3sc(c4[nH]cc(c4)C(=O)N(C)C)c(n3)C(N)=O	A1L30	2-((1-(but-2-yn-1-yl)-1h-pyrazol-4-yl)(cyclopropylmethyl)amino)-5-(4-(dimethylcarbamoyl)-1h-pyrrol-2-yl)thiazole-4-carboxamide
CN(C)C(=O)c1n2cc(F)ccc2nc1C3CN(C3)c4cc(C(=O)NCC(N)=S)c5ccccc5n4	A1L31	~{n}-(2-azanyl-2-sulfanylidene-ethyl)-2-[3-[3-(dimethylcarbamoyl)-6-fluoranyl-imidazo[1,2-a]pyridin-2-yl]azetidin-1-yl]quinoline-4-carboxamide
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O[C@H]4O[C@H](CO)[C@@H](OCc5ccc(cc5)n6cc(nn6)c7ccncc7)[C@H](O)[C@H]4O)[C@]1(C)O	A1L32	(2~{r},3~{r},4~{r},5~{r},8~{r},10~{r},11~{r},12~{s},13~{s},14~{r})-11-[(2~{s},3~{r},4~{s},6~{r})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-4-[(2~{r},3~{r},4~{r},5~{s},6~{r})-6-(hydroxymethyl)-3,4-bis(oxidanyl)-5-[[4-(4-pyridin-4-yl-1,2,3-triazol-1-yl)phenyl]methoxy]oxan-2-yl]oxy-13-[(2~{r},4~{r},5~{s},6~{s})-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-3,10-bis(oxidanyl)-1-oxa-6-azacyclopentadecan-15-one
Nc1ccc2c(OC3=C(C(=N)C=CC3=C2c4ccc(cc4C(O)=O)C(=O)NCc5ccn(c5)c6cc7N(CC(O)=O)C(=O)C(=O)Nc7cc6C(F)(F)F)[S](O)(=O)=O)c1[S](O)(=O)=O	A1L33	2-(3-azanyl-6-azanylidene-4,5-disulfo-xanthen-9-yl)-5-[[1-[4-(2-hydroxy-2-oxoethyl)-2,3-bis(oxidanylidene)-7-(trifluoromethyl)-1~{h}-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoyl]benzoic acid
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)CO[P](O)(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC	A1L34	[(2~{s})-1-[[(2~{s})-2-[(~{z})-octadec-9-enoyl]oxy-3-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-3-oxidanyl-propan-2-yl] (~{z})-octadec-9-enoate
CC(=O)OC[C@@H](O)CO[P](O)(=O)OCC[N+](C)(C)C	A1L35	2-[[(2~{r})-3-acetyloxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
Oc1c(Br)cc(cc1Br)C#N	A1L36	bromoxynil
Oc1c(I)cc(cc1I)C#N	A1L37	ioxynil
Nc1c(Cl)c(Oc2ccccc2)ccc1[N+]([O-])=O	A1L38	aclonifen
Cn1cc2cc(c(F)cc2n1)C(F)(F)c3nnc4ccc(nn34)c5cnn(c5)C6CC6	A1L3A	bozitinib
C[C@H](CN[C@@H]([C@@H]1CNc2cc(cnc2O1)c3cnn(C)c3)c4ccccc4)c5ccc(cc5)C#N	A1L3B	4-[(2~{s})-1-[[(~{r})-[(3~{s})-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1~{h}-pyrido[2,3-b][1,4]oxazin-3-yl]-phenyl-methyl]amino]propan-2-yl]benzenecarbonitrile
CC(C)(C)CC(=O)Nc1nn(CC#C)c2c(OC(F)F)cccc12	A1L3C	~{n}-[7-[bis(fluoranyl)methoxy]-1-prop-2-ynyl-indazol-3-yl]-3,3-dimethyl-butanamide
CCCC(CCC)C(=O)Nc1nn(CC#C)c2c(OC(F)F)cccc12	A1L3D	~{n}-[7-[bis(fluoranyl)methoxy]-1-prop-2-ynyl-indazol-3-yl]-2-propyl-pentanamide
CCOc1cc(cc(Br)c1O)[C@@H]2C(=C(C)NC3=C2C(=O)CCC3)C(=O)Nc4ccccc4OC	A1L3E	4-(3-bromanyl-5-ethoxy-4-oxidanyl-phenyl)-~{n}-(2-methoxyphenyl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{h}-quinoline-3-carboxamide
NCc1ccc(Cl)cn1	A1L3F	(5-chloranylpyridin-2-yl)methanamine
CCOc1ccc(cc1OCC)c2onc(n2)c3cccc4[C@@H](CCc34)NCCO	A1L3G	2-[[(1~{r})-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1~{h}-inden-1-yl]amino]ethanol
CC1=C2CC[C@@]3(C)CCC=C(C)[C@@H]3C[C@@H](CC1)C2(C)C	A1L3H	(1~{r},3~{r},8~{r})-4,8,12,15,15-pentamethyltricyclo[9.3.1.0^{3,8}]pentadeca-4,11-diene
CN[C@H](C(O)=O)C(C)(C)O	A1L3I	(2~{s})-3-methyl-2-(methylamino)-3-oxidanyl-butanoic acid
CC[C@@H](C)[C@@H](O)C(O)=O	A1L3J	(2~{r},3~{r})-3-methyl-2-oxidanyl-pentanoic acid
C[C@H](NC(=O)N1CCc2c(C1)cccc2c3ccc(cc3)C(F)(F)F)c4ccccc4	A1L3K	~{n}-[(1~{s})-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{h}-isoquinoline-2-carboxamide
NC(=O)CC[C@H](NC(=O)N1CCc2c(C1)cccc2c3ccc(cc3)C(F)(F)F)c4ccccc4	A1L3M	~{n}-[(1~{s})-4-azanyl-4-oxidanylidene-1-phenyl-butyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{h}-isoquinoline-2-carboxamide
CC(C)[C@]1(c2cc(CO)cc(c2)C#CCCCO)C(=C(N)Oc3[nH]nc(C)c13)C#N	A1L3N	(+)-shin-2
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(O)C(=O)NC2=O	A1L3O	5-hydroxyuridine 5'-phosphate
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(CNCC(O)=O)C(=O)NC2=O	A1L3P	5-carboxymethylaminomethyluridine
CCN(CC)[C@@H](CO)c1cccc2c(C)c(CC)oc12	A1L3Q	cpy
CO[C@@H]1CC[C@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]5C[C@H](F)C(=O)N5c6ccc(F)c(F)c6	A1L3S	(3~{s},5~{s})-1-[3,4-bis(fluoranyl)phenyl]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoranyl-pyrrolidin-2-one
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3C1	A1L3V	(7~{s},9~{s})-7-[(2~{r},4~{s},5~{s},6~{s})-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethyl-4-methoxy-6,9,11-tris(oxidanyl)-8,10-dihydro-7~{h}-tetracene-5,12-dione
N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1N=C2N[C@@H]3[C@H](O)CNC(=O)[C@H]3N2	A1L3W	streptothrisamine
NCCOCCOCCOCCNC(=O)CN1C=C2Oc3cccc(OCCN)c3NC2=NC1=O	A1L3Y	~{n}-[2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethyl]-2-[9-(2-azanylethoxy)-2-oxidanylidene-10~{h}-pyrimido[5,4-b][1,4]benzoxazin-3-yl]ethanamide
OC[C@@H](O)[C@@H]1NC[C@H](O)[C@H]1O	A1L3Z	(2~{s},3~{s},4~{s})-2-[(1~{s})-1,2-bis(oxidanyl)ethyl]pyrrolidine-3,4-diol
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](C=O)C(O)=O)c1O	A1L40	(2~{s})-2-[(~{e})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-oxidanylidene-propanoic acid
ON(CCCCc1ccccc1)C(=O)CC[C@@H](c2ccccc2)[P](O)(O)=O	A1L41	[(1~{s})-4-oxidanylidene-4-[oxidanyl(4-phenylbutyl)amino]-1-phenyl-butyl]phosphonic acid
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCCCC	A1L42	(1s)-2-{[{[(2r)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(palmitoyloxy)methyl]ethyl stearate
ON(CCCCCc1ccccc1)C(=O)CC[C@@H](c2ccccc2)[P](O)(O)=O	A1L43	[(1~{s})-4-oxidanylidene-4-[oxidanyl(5-phenylpentyl)amino]-1-phenyl-butyl]phosphonic acid
Cc1ccc(CCCN(O)C(=O)CC[C@@H](c2ccccc2)[P](O)(O)=O)cc1	A1L44	[(1~{s})-4-[3-(4-methylphenyl)propyl-oxidanyl-amino]-4-oxidanylidene-1-phenyl-butyl]phosphonic acid
COc1ccc(CCCN(O)C(=O)CC[C@@H](c2ccccc2)[P](O)(O)=O)cc1	A1L45	[(1~{s})-4-[3-(4-methoxyphenyl)propyl-oxidanyl-amino]-4-oxidanylidene-1-phenyl-butyl]phosphonic acid
OC(=O)CC[C@@]1(N[C@@H](Cc2c1[nH]c3ccccc23)C(O)=O)C(O)=O	A1L46	(1~{s},3~{s})-1-(3-hydroxy-3-oxopropyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid
Nc1ccccc1NC(=O)c2ccc(cc2)c3cn(C[S](=O)(=O)c4ccccc4)nn3	A1L47	n-(2-aminophenyl)-4-(1-((phenylsulfonyl)methyl)-1h-1,2,3-triazol-4-yl)benzamide
COc1ccc(cc1)N2N(C)c3ccc(c(C)c3C2=O)C(=O)C4=C(O)CCCC4=O	A1L4A	2-(4-methoxyphenyl)-1,4-dimethyl-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-indazol-3-one
N[C@@H](CCC(=O)N=O)C(O)=O	A1L4B	(2s)-2-azanyl-5-nitroso-5-oxidanylidene-pentanoic acid
CCn1cc(c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C5COC5)n2)c(n1)c6cccnc6	A1L4C	4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{n}-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine
OC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2	A1L4D	(2~{s})-2-benzamido-3-phenyl-propanoic acid
Nc1ccc(Oc2c(F)c(F)c(c(F)c2F)C(F)(F)F)c(O)c1	A1L4E	5-azanyl-2-[2,3,5,6-tetrakis(fluoranyl)-4-(trifluoromethyl)phenoxy]phenol
Oc1cc(NCCCCCN2CCOCC2)ccc1Oc3c(F)c(F)c(c(F)c3F)C(F)(F)F	A1L4F	5-(5-morpholin-4-ylpentylamino)-2-[2,3,5,6-tetrakis(fluoranyl)-4-(trifluoromethyl)phenoxy]phenol
C[C@H]1CN(CCN1)Cc2ccc(cc2C)N(C)C(=O)[C@@H]3CC[C@H](CC3)Oc4cccc(CO)c4	A1L4H	4-[3-(hydroxymethyl)phenoxy]-~{n}-methyl-~{n}-[3-methyl-4-[[(3~{s})-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(C)\C=C/C=C(C)/C=C\[C@H](O)C(C)(C)O	A1L4O	(3~{s},4~{z},6~{e},8~{z},10~{e},12~{e},14~{e},16~{e},18~{e},20~{e},22~{e},24~{e})-2,6,10,14,19,23-hexamethyl-25-[(4~{r})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaene-2,3-diol
CCCOC1=Nc2c(C)c(ccc2N(C)C1=O)C(=O)C3=C(O)CCCC3=O	A1L4S	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-propoxy-quinoxalin-2-one
COC(=O)CC1=CN(C=NC1=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	A1L4U	methyl 2-[1-[(2~{r},3~{r},4~{s},5~{r})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-4-oxidanylidene-pyrimidin-5-yl]ethanoate
CC(C)(NC(=O)C1=C(O)c2ccccc2N(OCc3cscn3)C1=O)C(O)=O	A1L4V	2-methyl-2-[[4-oxidanyl-2-oxidanylidene-1-(1,3-thiazol-4-ylmethoxy)quinolin-3-yl]carbonylamino]propanoic acid
ON(CCc1ccccc1)C(=O)CC[C@@H](c2ccccc2)[P](O)(O)=O	A1L4W	[(1~{s})-4-oxidanylidene-4-[oxidanyl(2-phenylethyl)amino]-1-phenyl-butyl]phosphonic acid
Nc1ccc(cc1NC(=O)c2ccc(cc2)c3cn(C[S](=O)(=O)c4ccccc4)nn3)c5occc5	A1L4X	n-(2-amino-5-(furan-2-yl)phenyl)-4-(1-((phenylsulfonyl)methyl)-1h-1,2,3-triazol-4-yl)benzamid
Cc1ncc(CO[P](O)(O)=O)c(C=NC(C(O)=O)C(O)=O)c1O	A1L4Z	2-[(~{e})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanedioic acid
Oc1cc(cc2cc(NC(=O)c3ccc(NC(=O)c4ccccc4)cc3)ccc12)[S](O)(=O)=O	A1L50	7-[(4-benzamidophenyl)carbonylamino]-4-oxidanyl-naphthalene-2-sulfonic acid
CCN(CC)c1ccc2N=C3C(=CC(=O)c4ccccc34)Oc2c1	A1L52	nile red
Nc1ncnc2n(c(C#C)c(c3cnc4ccccc4c3)c12)C56CCC(CC5)(C6)NC(=O)c7cncnc7	A1L53	n-[4-[4-amino-6-ethynyl-5-(3-quinolyl)pyrrolo[2,3-d]pyrimidin-7-yl]norbornan-1-yl]pyrimidine-5-carboxamide
FC(F)(F)C1=CC(=O)Oc2c3CCCN4CCCc(cc12)c34	A1L54	coumarin 153
CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]3CC[C@@H](C)[C@H]3[C@@H]2OC(=O)\C=C\c4ccccc4	A1L55	(-)-englerin a
CCOc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(Nc3ccncc3)cc2)/C=C/C4CC4)cn1	A1L57	~{n}-[(~{e},2~{s})-4-cyclopropyl-1-[(6-ethoxypyridin-3-yl)amino]-1-oxidanylidene-but-3-en-2-yl]-4-(pyridin-4-ylamino)benzamide
CCCC[C@H](NC(=O)c1cccc(Nc2ccncc2)c1)C(=O)Nc3ccc(OC4CCN(C)CC4)nc3	A1L58	~{n}-[(2~{s})-1-[[6-(1-methylpiperidin-4-yl)oxypyridin-3-yl]amino]-1-oxidanylidene-hexan-2-yl]-3-(pyridin-4-ylamino)benzamide
CC(C)[S](=O)(=O)Cc1nnc2n1c(ccc2C(=O)Nc3oc(C)nn3)C(F)(F)F	A1L59	iptriazopyrid
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C\CCCCCCCC	A1L5I	[(2~{s})-2-[(~{e})-octadec-9-enoyl]oxy-3-oxidanyl-propyl] octadec-9-enoate
Cc1cc(C)c2cc([nH]c2c1)C(=O)NC3CCCCCC3	A1L5O	n-cycloheptyl-4,6-dimethyl-1h-indole-2-carboxamide
O=C1Nc2ccccc2N1C3CCN(CC3)C(=O)c4sc5CCCCCc5c4	A1L5P	3-[1-(5,6,7,8-tetrahydro-4~{h}-cyclohepta[b]thiophen-2-ylcarbonyl)piperidin-4-yl]-1~{h}-benzimidazol-2-one
CCOC(=O)N1CCC(CC1)c2cc(O)n3nc(C)c(c4ccc(cc4)C(F)(F)F)c3n2	A1L5Q	ethyl 4-[2-methyl-7-oxidanyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
COc1c(O)c(O)ccc1\C=C/C(=O)c2ccc(O)cc2	A1L5R	1-(4-hydroxyphenyl)-3-[2-methoxy-3,4-bis(oxidanyl)phenyl]prop-2-en-1-one
Nc1sc2[C@@H](CC(=O)Nc2n1)c3ccc(F)cc3	A1L5T	(7~{s})-2-azanyl-7-(4-fluorophenyl)-6,7-dihydro-4~{h}-[1,3]thiazolo[4,5-b]pyridin-5-one
CN1C(=O)C=Cc2ccc(F)c(CCNC[C@H]3CN(C(=O)O3)c4cnc5OCC(=O)Nc5n4)c12	A1L5V	6-[(5s)-5-[[[2-(7-fluoro-1,2-dihydro-1-methyl-2-oxo-8-quinolinyl)ethyl]amino]methyl]-2-oxo-3-oxazolidinyl]-2h-pyrazino[2,3-b]-1,4-oxazin-3(4h)-one
Oc1cc(cc2cc(Nc3ccc4c(O)cc(cc4c3)[S](O)(=O)=O)ccc12)[S](O)(=O)=O	A1L5X	rhoduline acid
Oc1cc(cc2ccc(NC(=O)Nc3ccc4cc(cc(O)c4c3)[S](O)(=O)=O)cc12)[S](O)(=O)=O	A1L5Z	4-oxidanyl-6-[(8-oxidanyl-6-sulfo-naphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
OC1(CCN(CCCC(c2ccc(F)cc2)c3ccc(F)cc3)CC1)c4ccc(Cl)c(c4)C(F)(F)F	A1L60	penfluridol
COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(O)c3C(=O)c2c1CC=C(C)C	A1L61	8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5,9-bis(oxidanyl)pyrano[3,2-b]xanthen-6-one
CN1CCC(CC1)c2ccccc2CC(C)(C)Nc3nc(nc(n3)n4c(nc5ccccc45)C(F)F)N6CCOCC6	A1L62	zandelisib
COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C	A1L64	coenzyme q4
Cc1c(F)cc2[nH]ncc2c1c3c(cc4c(nc(OC5CCOCC5)nc4c3OCc6ccccc6)N7C[C@@H]8C[C@H]7CN8)C9CC9	A1L65	6-cyclopropyl-4-[(1~{s},4~{s})-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoranyl-5-methyl-1~{h}-indazol-4-yl)-2-(oxan-4-yloxy)-8-phenylmethoxy-quinazoline
CC(C)[C@H](n1cc(nn1)c2ccc(COc3c4nc(OC5CCOCC5)nc(N6C[C@@H]7C[C@H]6CN7)c4cc(C8CC8)c3c9c(C)c(F)cc%10[nH]ncc9%10)cc2)C(=O)N%11C[C@H](O)C[C@H]%11C(=O)N[C@@H](CO)c%12ccc(cc%12)c%13scnc%13C	A1L66	asp3082
Nc1ncnc2n(cnc12)[C@]3(CO)OC(=C)[C@H](O)[C@H]3O	A1L67	(2~{r},3~{r},4~{r})-2-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methylidene-oxolane-3,4-diol
CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(S)=O	A1L68	(2~{s},4~{a}~{s},6~{a}~{r},6~{a}~{s},6~{b}~{r},8~{a}~{r},10~{s},12~{a}~{r},14~{b}~{r})-2,4~{a},6~{a},6~{b},9,9,12~{a}-heptamethyl-10-oxidanyl-13-oxidanylidene-3,4,5,6,6~{a},7,8,8~{a},10,11,12,14~{b}-dodecahydro-1~{h}-picene-2-carbothioic s-acid
CCCCCCCCCCC\C=C/[C@H](O)[C@H](N)CO[P](O)(O)=O	A1L69	[(~{z},2~{r},3~{s})-2-azanyl-3-oxidanyl-hexadec-4-enyl] dihydrogen phosphate
CCCCCCOc1cccc(c1)[C@H](SCC(=O)N(C)O)[P](O)(O)=O	A1L6A	[(~{s})-(3-hexoxyphenyl)-[2-[methyl(oxidanyl)amino]-2-oxidanylidene-ethyl]sulfanyl-methyl]phosphonic acid
CC(C)c1nccc(C)c1N2C(=O)C(=C(N3CCN(CC3)C(=O)C=C)c4cc(Cl)c(nc24)c5c(N)c(F)c(F)c(F)c5F)C#N	A1L6B	glecirasib bound form
CC(C)c1nccc(C)c1N2C(=O)C(=C(N3CCN(CC3)C(=O)C=C)c4cc(Cl)c(nc24)c5c(N)c(Cl)cc(Cl)c5F)C#N	A1L6C	7-[2-azanyl-3,5-bis(chloranyl)-6-fluoranyl-phenyl]-6-chloranyl-1-(4-methyl-2-propan-2-yl-pyridin-3-yl)-2-oxidanylidene-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
CC(=O)O[C@@H]1CC(C)(C)[C](=[C@@]=[CH]\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C(O)=C\C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)[C@@](C)(O)C1	A1L6D	[(1~{r},5~{s})-3,3,5-trimethyl-5-oxidanyl-4-[(3~{e},5~{e},7~{e},9~{e},11~{e},13~{e},15~{e},17~{z})-3,7,12,16-tetramethyl-17-oxidanyl-19-oxidanylidene-19-[(1~{r},4~{s})-1,2,2-trimethyl-4-oxidanyl-cyclopentyl]nonadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]cyclohexyl] ethanoate
CCN(CC)c1sc2cc(ccc2n1)c3nc(Nc4ccc(cn4)C(=O)N5CCN(CC5)C(C)C)ncc3F	A1L6I	[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
Cn1cc(cn1)c2oc3ncnc(Oc4ccc(NC(=O)C5=CN(C)N(C5=O)c6ccc(F)cc6)cc4)c3c2c7cccc(N)c7	A1L6J	~{n}-[4-[5-(3-aminophenyl)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxidanylidene-pyrazole-4-carboxamide
CN(C)Cc1cccc(c1)c2c(oc3ncnc(Oc4ccc(NC(=O)C5=CN(C)N(C5=O)c6ccc(F)cc6)cc4)c23)c7cnn(C)c7	A1L6K	~{n}-[4-[5-[3-[(dimethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxidanylidene-pyrazole-4-carboxamide
Cn1cc(cn1)c2oc3ncnc(Oc4ccc(NC(=O)C5=CC=CN(C5=O)c6ccc(F)cc6)cc4)c3c2c7cccc(N)c7	A1L6L	~{n}-[4-[5-(3-aminophenyl)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxidanylidene-pyridine-3-carboxamide
CCC/1=C(C)C(=O)NC/1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4C)[C@@H](O)CC\C=C(/C)CC/C=C(/C)CCC=C(C)C)C(=C3CCC(O)=O)CO)c(CCC(O)=O)c2C	A1L6M	3-[5-[(~{z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(~{z})-[4-(hydroxymethyl)-3-(3-hydroxy-3-oxopropyl)-5-[(~{z})-[3-methyl-5-oxidanylidene-4-[(1~{s},4~{e},8~{z})-5,9,13-trimethyl-1-oxidanyl-tetradeca-4,8,12-trienyl]pyrrol-2-ylidene]methyl]pyrrol-2-ylidene]methyl]-4-methyl-1~{h}-pyrrol-3-yl]propanoic acid
O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3[nH]c4ccccc4c3	A1L6N	~{n}-[(2~{s})-1-oxidanylidene-1-[[(2~{s})-1-oxidanylidene-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]-1~{h}-indole-2-carboxamide
CCCCCC(=O)OC[C@H](C)[C@@H](O)[C@]1(C)CC[C@@H](O1)[C@]2(C)CCC(C)(C)O2	A1L6P	[(2~{s},3~{r})-2-methyl-3-[(2~{s},5~{r})-2-methyl-5-[(2~{s})-2,5,5-trimethyloxolan-2-yl]oxolan-2-yl]-3-oxidanyl-propyl] hexanoate
Clc1ccccc1[C@@H]2CSC(/S2)=C(/C#N)n3ccnc3	A1L6Q	(2~{e})-2-[(4~{r})-4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-yl-ethanenitrile
COc1cccc(OC)c1n2c(N[S](=O)(=O)[C@@H](C)[C@@H](O)c3ncc(C)cn3)nnc2c4cccc(C)n4	A1L6R	(1~{s},2~{s})-~{n}-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-sulfonamide
CCNC(=O)CCc1cccc(Br)c1	A1L6U	3-(3-bromophenyl)-~{n}-ethyl-propanamide
CN(C)C(=O)CNC(=O)\C=C\c1ccc(cc1)C(F)(F)F	A1L6V	(~{e})-~{n}-[2-(dimethylamino)-2-oxidanylidene-ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
FC(F)(F)c1ccc(/C=C/C(=O)NCC(=O)N2CCNC(=O)C2)cc1	A1L6W	(~{e})-~{n}-[2-oxidanylidene-2-(3-oxidanylidenepiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
Clc1ccc(CO[C@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1	A1L6X	1-[(2s)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole
NC(N)=NCCC[C@H](NC(=O)COCC(c1ccccc1)c2ccccc2)C(O)=O	A1L6Y	(2s)-5-[bis(azanyl)methylideneamino]-2-[2-(2,2-diphenylethoxy)ethanoylamino]pentanoic acid
C[C@H]1CO[C@@]2(O)[C@@H](C)[C@@H]3CC[C@H](C)[C@H]3[C@](O)([C@@H](O)[C@H](C)CCc4occc4C)[C@@]2(O)C1	A1L6Z	(4~{a}~{s},5~{s},5~{a}~{r},6~{s},8~{a}~{r},9~{s},9~{a}~{s})-3,6,9-trimethyl-5-[(1~{s},2~{r})-2-methyl-4-(3-methylfuran-2-yl)-1-oxidanyl-butyl]-3,4,5~{a},6,7,8,8~{a},9-octahydro-2~{h}-cyclopenta[g]chromene-4~{a},5,9~{a}-triol
CCC(O)(CC)COc1ccc(cc1)[Si](C)(C)c2ccc(OC[C@@H](O)CCC(O)=O)cc2	A1L70	(4~{s})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)phenyl]-dimethyl-silyl]phenoxy]-4-oxidanyl-pentanoic acid
CCC(O)(CC)COc1ccc(cc1C)[Si](C)(C)c2ccc(OC[C@@H](O)CCC(O)=O)c(C)c2	A1L71	(4~{s})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]-dimethyl-silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid
CCC(O)(CC)COc1ccc(c(C)c1)[Si](C)(C)c2ccc(OC[C@@H](O)CCC(O)=O)cc2C	A1L73	(4~{s})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-2-methyl-phenyl]-dimethyl-silyl]-3-methyl-phenoxy]-4-oxidanyl-pentanoic acid
CCC(O)(CC)COc1ccc(c(C)c1C)[Si](C)(C)c2ccc(OC[C@@H](O)CCC(O)=O)c(C)c2C	A1L74	(4~{s})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-2,3-dimethyl-phenyl]-dimethyl-silyl]-2,3-dimethyl-phenoxy]-4-oxidanyl-pentanoic acid
CCC(O)(CC)COc1c(C)cc(cc1C)[Si](C)(C)c2cc(C)c(OC[C@@H](O)CCC(O)=O)c(C)c2	A1L75	(4~{s})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3,5-dimethyl-phenyl]-dimethyl-silyl]-2,6-dimethyl-phenoxy]-4-oxidanyl-pentanoic acid
CCC(O)(CC)COc1ccc(cc1C)[Si](CC=C)(CC=C)c2ccc(OC[C@@H](O)CCC(O)=O)c(C)c2	A1L76	(4~{s})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]-bis(prop-2-enyl)silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid
CCCC[Si](CCCC)(c1ccc(OC[C@@H](O)CCC(O)=O)c(C)c1)c2ccc(OCC(O)(CC)CC)c(C)c2	A1L77	(4~{s})-5-[4-[dibutyl-[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid
CCC(O)(CC)COc1ccc(cc1C)[Si](CC)(CC)c2ccc(OC[C@@H](O)CCC(O)=O)c(C)c2	A1L78	(4~{s})-5-[4-[diethyl-[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid
CCC[Si](CCC)(c1ccc(OC[C@@H](O)CCC(O)=O)c(C)c1)c2ccc(OCC(O)(CC)CC)c(C)c2	A1L79	(4~{s})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]-dipropyl-silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid
OC(=O)[C@]1(O)Oc2cc(F)ccc2N(CC#C)C1=O	A1L7A	(2~{r})-7-fluoranyl-2-oxidanyl-3-oxidanylidene-4-prop-2-ynyl-1,4-benzoxazine-2-carboxylic acid
Brc1ccc(cc1)c2oc(\C=N\N3CC(=O)NC3=O)nc2	A1L7B	azumolene
CC(=O)NCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	A1L7C	[(3~{r})-4-[[3-(4-acetamidobutylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
Cn1ncc(c1O)C(=O)c2ccc3C(=O)N(Cc4ccccc4)C(=O)c3c2	A1L7D	5-(1-methyl-5-oxidanyl-pyrazol-4-yl)carbonyl-2-(phenylmethyl)isoindole-1,3-dione
N[C@@H](Cc1c[nH]c2c(I)cccc12)C(O)=O	A1L7E	(2~{s})-2-azanyl-3-(7-iodanyl-1~{h}-indol-3-yl)propanoic acid
OCCCN[C@@H](CC(=O)Nc1ccc2ccccc2c1)C(O)=O	A1L7G	(2~{s})-4-(naphthalen-2-ylamino)-4-oxidanylidene-2-(3-oxidanylpropylamino)butanoic acid
CC[C@H](C)C(=O)Nc1ncc(nc1CCCN=C(N)N)c2c[nH]c3ccccc23	A1L7I	(2~{s})-~{n}-[3-[3-[bis(azanyl)methylideneamino]propyl]-5-(1~{h}-indol-3-yl)pyrazin-2-yl]-2-methyl-butanamide
Cn1c(CCc2cccc(c2)C(F)(F)F)nc3N(CCCC[P](O)(O)=O)C(=O)N(CC#C)C(=O)c13	A1L7J	4-[7-methyl-2,6-bis(oxidanylidene)-1-prop-2-ynyl-8-[2-[3-(trifluoromethyl)phenyl]ethyl]purin-3-yl]butylphosphonic acid
N[C@@H](C[C@@H]1CCCNC1=O)C(O)=O	A1L7K	(2~{s})-2-azanyl-3-[(3~{s})-2-oxidanylidenepiperidin-3-yl]propanoic acid
CN[C@@H](CC1CCC1)C(O)=O	A1L7L	(2~{s})-3-cyclobutyl-2-(methylamino)propanoic acid
OC(=O)NC1CC1	A1L7M	cyclopropylcarbamic acid
CCC[C@H](NC)C(O)=O	A1L7N	n-methyl-l-norvaline
Oc1cccc(c1)C2CCN(CC2)C[C@H]3CN(CCCO3)Cc4ccccc4	A1L7O	3-[1-[[(2~{s})-4-(phenylmethyl)-1,4-oxazepan-2-yl]methyl]piperidin-4-yl]phenol
Cc1cncc(c1)N2C(=O)N=C(N3Cc4ccccc4C3)N(Cc5cc(F)c(F)c(F)c5)C2=O	A1L7P	6-(1,3-dihydroisoindol-2-yl)-3-(5-methylpyridin-3-yl)-1-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
Cc1cncc(c1)N2C(=O)N(CC=N)C(=C(Cc3cc(F)c(F)c(F)c3)C2=O)N4Cc5ccccc5C4	A1L7Q	1-(2-azanylideneethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methylpyridin-3-yl)-5-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione
Fc1ccc(cc1Cl)C2=C(N3CC4(C3)CC(F)(F)C4)N(CC=N)C(=O)N(C2=O)c5cncc(Cl)c5	A1L7R	1-(2-azanylideneethyl)-6-[6,6-bis(fluoranyl)-2-azaspiro[3.3]heptan-2-yl]-5-(3-chloranyl-4-fluoranyl-phenyl)-3-(5-chloranylpyridin-3-yl)pyrimidine-2,4-dione
COc1ccc(CCCc2noc(n2)[C@@H]3CCCCN3[S](=O)(=O)C4CCCCC4)cc1OC	A1L7S	5-[(2~{s})-1-cyclohexylsulfonylpiperidin-2-yl]-3-[3-(3,4-dimethoxyphenyl)propyl]-1,2,4-oxadiazole
CC(C)(N)[C@@H](O)C(O)=O	A1L7T	(2~{r})-3-azanyl-3-methyl-2-oxidanyl-butanoic acid
Cc1oc2c(C)c3OC(=O)C=C(C)c3cc2c1CNC(O)=O	A1L7U	(2,5,9-trimethyl-7-oxidanylidene-furo[3,2-g]chromen-3-yl)methylcarbamic acid
C[S@](O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\O	A1L7V	[(2~{s},3~{r},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1~{z})-5-[methyl(oxidanyl)-$l^{3}-sulfanyl]-~{n}-oxidanyl-pentanimidothioate
N=CN1CC[C@@H](CNC(=O)c2oc(nn2)c3cccc(c3)C#N)C1	A1L7W	5-(3-cyanophenyl)-~{n}-[[(3~{s})-1-(iminomethyl)pyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide
CCC(O)(CC)COc1ccc(cc1C(F)(F)F)[Si](C)(C)c2ccc(OC[C@@H](O)CCC(O)=O)c(c2)C(F)(F)F	A1L7X	(4~{s})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-(trifluoromethyl)phenyl]-dimethyl-silyl]-2-(trifluoromethyl)phenoxy]-4-oxidanyl-pentanoic acid
CCC(O)(CC)COc1ccc(cc1Cl)[Si](C)(C)c2ccc(OC[C@@H](O)CCC(O)=O)c(Cl)c2	A1L7Y	(4~{s})-5-[2-chloranyl-4-[[3-chloranyl-4-(2-ethyl-2-oxidanyl-butoxy)phenyl]-dimethyl-silyl]phenoxy]-4-oxidanyl-pentanoic acid
CCc1cc(ccc1OC[C@@H](O)CCC(O)=O)[Si](C)(C)c2ccc(OCC(O)(CC)CC)c(CC)c2	A1L7Z	(4~{s})-5-[2-ethyl-4-[[3-ethyl-4-(2-ethyl-2-oxidanyl-butoxy)phenyl]-dimethyl-silyl]phenoxy]-4-oxidanyl-pentanoic acid
CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3nc(nn3c2N[C@@H](C)C(F)(F)F)c4ccc5occc5c4	A1L80	2-(1-benzofuran-5-yl)-6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-~{n}-[(2~{s})-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
OC(=O)CCCCCNC(=O)Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O	A1L81	6-[2-(4-hydroxy-3,5-dinitrophenyl)acetamido]hexanoic acid
C[C@]1(F)CN([C@H](O)N[C@H]1N)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	A1L82	[(2~{r},3~{s},5~{r})-5-[(2~{r},4~{r},5~{s})-4-azanyl-5-fluoranyl-5-methyl-2-oxidanyl-1,3-diazinan-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Cc1cc2CCN(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2cc1Cl	A1L83	sb-242084
CN(OCc1cccc(c1)N(O)O)[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)N3NNC(=C3)c4cc(F)c(F)c(F)c4	A1L84	(2~{r},3~{r},4~{s},5~{r},6~{r})-2-[[3-[bis(oxidanyl)amino]phenyl]methoxy-methyl-amino]-6-(hydroxymethyl)-4-[5-[3,4,5-tris(fluoranyl)phenyl]-1,2-dihydro-1,2,3-triazol-3-yl]oxane-3,5-diol
CC/C=C/1CS[C@H](N=C/1C(O)=O)[C@H](NC(=O)[C@@H](N)c2ccc(O)cc2)C=O	A1L87	acylated cefprozil
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=CC(=O)NC5=O)[C@@H](O)[C@H]3O	A1L89	p1-(5'-adenosyl) p4-(5'-uridyl) tetraphosphate
CCC(O)(CC)COc1ccc(cc1C)[Si@](C)(c2ccccc2)c3ccc(OC[C@@H](O)CCC(O)=O)c(C)c3	A1L8A	(4~{s})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]-methyl-phenyl-silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid
CCC[Si@](C)(c1ccc(OC[C@@H](O)CCC(O)=O)c(C)c1)c2ccc(OCC(O)(CC)CC)c(C)c2	A1L8B	(4~{s})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]-methyl-propyl-silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid
Oc1ccc2C=CC(=O)Oc2c1O	A1L8C	7,8-bis(oxidanyl)chromen-2-one
FC(F)(F)c1ccc(cc1)[S](=O)(=O)NC(=O)c2ccccn2	A1L8D	~{n}-[4-(trifluoromethyl)phenyl]sulfonylpyridine-2-carboxamide
Cc1cc(O)ccc1C(=O)OCCCCCCCCCCCCCC[PH](c2ccccc2)(c3ccccc3)c4ccccn4	A1L8E	14-[diphenyl(pyridin-2-yl)-$l^{5}-phosphanyl]tetradecyl 2-methyl-4-oxidanyl-benzoate
CO[C@H]1C=C2[C@H](C[C@@H]1O)[N@@]3C[C@H]2c4cc5OCOc5cc4C3	A1L8F	(1s,13s,15s,16s)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol
CN(c1scc(CO)n1)c2ccccc2	A1L8G	[2-[methyl(phenyl)amino]-1,3-thiazol-4-yl]methanol
OC(=O)c1csc(Cl)n1	A1L8H	2-chloranyl-1,3-thiazole-4-carboxylic acid
N[C@H](CO)C[C@@H]1CCNC1=O	A1L8I	(3~{s})-3-[(2~{s})-2-azanyl-3-oxidanyl-propyl]pyrrolidin-2-one
CC(C)=CCCC(/C)=C/CCC(/C)=C/CC1=C(O)C(=O)c2ccccc2C1=O	A1L8J	2-hydroxy-3-farnesyl-1,4-naphthoquinone
C[C@@H]1CN([C@H](C)CN1C)c2ccc(c(Cl)c2)C(=O)N3COc4c(C3)cccc4c5cc(N6[C@H]7CC[C@@H]6COC7)c(cc5F)C(O)=O	A1L8K	4-[3-[2-chloro-4-[(2r,5r)-2,4,5-trimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C/CCCC	A1L8M	[(2s)-1-oxidanyl-3-[(e)-tetradec-9-enoyl]oxy-propan-2-yl] (z)-pentadec-9-enoate
CNC=Nc1ccc(C)cc1C	A1L8N	~{n}'-(2,4-dimethylphenyl)-~{n}-methyl-methanimidamide
C[C@H](NC(=O)Cc1noc(n1)c2cscc2C)c3ccccc3	A1L8O	2-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]-~{n}-[(1~{s})-1-phenylethyl]ethanamide
OCCOC(=O)c1oc(cc1)C(=O)OCCO	A1L8P	bis(2-hydroxyethyl) furan-2,5-dicarboxylate
CC(C)=CCC\C(C)=C/CC/C(C)=C/CC/C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O	A1L8Q	menaquinone 10
C(CNc1c2ccccc2nc3ccccc13)CN4CCN(CCCNc5c6ccccc6nc7ccccc57)CC4	A1L8R	n-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine
C[C@H](O)[C@@H](N)CO[P](O)(O)=O	A1L8S	acyclic d-threoninol nucleic acid 
CCC(=O)Nc1cc(Nc2cc(ncn2)N3OCC[C@@H]3c4cc(F)cc(F)c4)c(OC)cc1N5CCC(CC5)N6CCN(CC6)C7CC7	A1L8T	~{n}-[5-[[6-[(3~{r})-3-[3,5-bis(fluoranyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-phenyl]propanamide
N[C@H]1C(=NC(=NC1=O)N)N	A1L8V	2,5,6-tris(azanyl)-5~{h}-pyrimidin-4-one
NC1=NC(=NC(=O)N1)C(O)=O	A1L8W	2-azanyl-6-oxidanylidene-1~{h}-1,3,5-triazine-4-carboxylic acid
COc1ccc(cc1O)C2=C(OC)C(=O)c3c(O)cc(O)cc3O2	A1L8X	3-methoxy-2-(4-methoxy-3-oxidanyl-phenyl)-5,7-bis(oxidanyl)chromen-4-one
F[C@H]1C[C@@H]1C(=O)N2CCN(CCOc3ccc(cc3)c4ccc(CC(=O)NCc5ccccc5)c(F)c4)CC2	A1L8Z	2-[2-fluoranyl-4-[4-[2-[4-[(1~{r},2~{s})-2-fluoranylcyclopropyl]carbonylpiperazin-1-yl]ethoxy]phenyl]phenyl]-~{n}-(phenylmethyl)ethanamide
ON(CCN1C(=O)c2ccccc2C1=O)C(=O)CC[C@@H](c3ccccc3)[P](O)(O)=O	A1L90	[(1~{s})-4-[2-[1,3-bis(oxidanylidene)isoindol-2-yl]ethyl-oxidanyl-amino]-4-oxidanylidene-1-phenyl-butyl]phosphonic acid
ON(CCCN1C(=O)c2ccccc2C1=O)C(=O)CC[C@@H](c3ccccc3)[P](O)(O)=O	A1L91	[(1~{s})-4-[3-[1,3-bis(oxidanylidene)isoindol-2-yl]propyl-oxidanyl-amino]-4-oxidanylidene-1-phenyl-butyl]phosphonic acid
ON(CCCCN1C(=O)c2ccccc2C1=O)C(=O)CC[C@@H](c3ccccc3)[P](O)(O)=O	A1L92	[(1~{s})-4-[4-[1,3-bis(oxidanylidene)isoindol-2-yl]butyl-oxidanyl-amino]-4-oxidanylidene-1-phenyl-butyl]phosphonic acid
N[C@@H](Cc1ccc(cc1)n2cc(nn2)c3ccccn3)C(O)=O	A1L97	(2~{s})-2-azanyl-3-[4-(4-pyridin-2-yl-1,2,3-triazol-1-yl)phenyl]propanoic acid
CCOc1ccc(cc1)[S](=O)(=O)Nc2cc(CCCC(O)=O)c(N[S](=O)(=O)c3ccc(OCC)cc3)c4ccccc24	A1L98	4-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]butanoic acid
COC1CC2(C1)CN(C2)c3cc(Cl)c(c(Cl)c3)C(=O)N4COc5c(C4)cccc5c6cc(N7[C@H]8CC[C@@H]7COC8)c(cc6F)C(O)=O	A1L99	4-[3-[2,6-dichloro-4-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]3C(=O)C=C4[C@@](C)(CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)C#N)[C@]3(C)CC2	A1L9B	methyl (4as,6ar,6bs,8ar,12as,14ar,14bs)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-bis(oxidanylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)C(=O)c3cc(O)c(O)c(O)c3	A1L9C	~{n}-[4-[4-[3,4,5-tris(oxidanyl)phenyl]carbonylpiperazin-1-yl]sulfonylphenyl]ethanamide
CCOc1ccc(cc1)[S](=O)(=O)Nc2cc(CC(=O)n3cccc3)c(N[S](=O)(=O)c4ccc(OCC)cc4)c5ccccc25	A1L9D	4-ethoxy-~{n}-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxidanylidene-2-pyrrol-1-yl-ethyl)naphthalen-1-yl]benzenesulfonamide
COCCCN1CCC(CC1)Oc2nc(N3CCC4(CC3)CN(C4)C(=O)C=C)c5cc(C6CC6)c(c(OCC(F)(F)F)c5n2)c7c(C)ccc8n[nH]cc78	A1L9E	asp2453
O=C1C=CC(=O)N1c2ccc3ccc4cccc5ccc2c3c45	A1L9F	n-(1-pyrenyl)maleimide
NC1=Nc2n(cnc2C(=O)N1)C3OC(CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(O)C3O	A1L9G	p1-(5'-adenosyl) p4-(5'-guanosyl) tetraphosphate
CC(C)[C@H]1CC[C@@H](CC1)C(=O)N[C@H](Cc2ccccc2)C(O)=O	A1L9H	(2r)-3-phenyl-2-[(4-propan-2-ylcyclohexyl)carbonylamino]propanoic acid
C[C@H]1CN(C[C@@H](C)N1C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCCCNc5ccc(c6nonc56)[N+](O)=O	A1L9J	~{n}-[5-[2-fluoranyl-5-[4-[[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-2,1,3-benzoxadiazol-7-yl]amino]butylcarbamoyl]phenyl]-2-[(3~{r},5~{s})-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxidanylidene-4-(trifluoromethyl)-1~{h}-pyridine-3-carboxamide
[Co]1N2C3=NC4=NC(=Nc5n1c(N=C6N=C(N=C2c7ccccc37)c8ccccc68)c9ccccc59)c%10ccccc4%10	A1L9L	cobalt(ii) phthalocyanine
CO\N=C(/C(=O)N[C@@H](C=O)[C@H]1SC[C@H](CCCCO)C(=N1)C(O)=O)c2csc(N)n2	A1L9M	acylated cefovecin
CO[C@@](NC(=O)[C@H]1S[C@H](S1)[C@H](C(N)=O)C(O)=O)(C=O)[C@@H]2SCC(=C)C(=N2)C(O)=O	A1L9N	acylated cefotetan
CC(C)NC(=O)C[C@H]1CCCN(C(=O)c2ccc(cc2Cl)N3CCCC3)c4ccccc14	A1L9O	2-[(5~{r})-1-(2-chloranyl-4-pyrrolidin-1-yl-phenyl)carbonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-~{n}-propan-2-yl-ethanamide
C[C@@H](OC(=O)Nc1c(C)noc1c2ccc(CSCCC(O)=O)cc2)c3ccccc3Cl	A1L9P	3-[[4-[4-[[(1~{r})-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=S)N	A1L9Q	4-azanyl-1-[(2~{r},3~{r},4~{r},5~{r})-3-methoxy-4-oxidanyl-5-[[tris(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2-thione
NC1(CCNCC1)C(O)=O	A1L9X	4-azanylpiperidine-4-carboxylic acid
Fc1c(cccc1c2[nH]nnn2)[C@@H]3Cc4cc(ccc4O3)C(F)(F)F	A1L9Y	5-[2-fluoranyl-3-[(2s)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-1h-1,2,3,4-tetrazole
ON(CCNC(=O)c1ccccc1)C(=O)CC[C@@H](c2ccccc2)[P](O)(O)=O	A1L9Z	[(1~{s})-4-[2-benzamidoethyl(oxidanyl)amino]-4-oxidanylidene-1-phenyl-butyl]phosphonic acid
N[C@@H](CCCN1[C@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2OC1=N)C(O)=O	A1LTQ	adp-riboxanated arginine
OC(=O)\C=C1/SC(NC1=O)=Nc2cccc(c2)C#C	A1LU0	2-[(2~{z})-2-(3-ethynylphenyl)imino-4-oxidanylidene-1,3-thiazolidin-5-ylidene]ethanoic acid
CC1=CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C	A1LU1	metenolone
Oc1ccc(CCNCc2ccc(O)c(O)c2)cc1	A1LU2	norbelladine
CC(C)[C@@H]1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O	A1LU4	2-[(2~{r},5~{r},8~{s},11~{s})-11-(3-carbamimidamidopropyl)-7-methyl-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid
Nc1n[nH]c2cc(ccc12)C3=CN(Cc4cccc(Cl)c4)C(=O)C=C3	A1LU6	5-(3-azanyl-1~{h}-indazol-6-yl)-1-[(3-chlorophenyl)methyl]pyridin-2-one
NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O	A1LU7	2-[(2~{r},5~{r},8~{s},11~{s})-8-(4-azanylbutyl)-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid
Oc1c(F)cc(cc1F)c2cnccc2c3ccc(cc3)N4CCOCC4	A1LU8	2,6-bis(fluoranyl)-4-[4-(4-morpholin-4-ylphenyl)pyridin-3-yl]phenol
CC(=O)Nc1ccc(NC(=O)c2oc(cc2)C(C)=O)cc1	A1LU9	n-(4-acetamidophenyl)-5-ethanoyl-furan-2-carboxamide
C[S+](C)CC[C@H](N)C(O)=O	A1LUD	s-methyl-methionine
N[C@@H]([C@@H](O)C(N)=O)C(O)=O	A1LUT	(3r)-3-hydroxy-asparagine
N[C@@H](CC[C@H](O)C[NH3+])C(O)=O	A1LUV	(5s)-5-hydroxy-lysine
OC(=O)\C=C\1SC(=O)NC\1=O	A1LUZ	2-[2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]ethanoic acid
CNC(=O)c1cc(cc(C)c1NC(=O)c2cc(Cn3nnc(n3)C(F)(F)F)nn2c4ncccc4Cl)C#N	A1LV1	tetraniliprole
OC[C@@H](NCc1cc(Cl)c(OCc2cccc(c2F)c3cccc(OCCCN4CCC(O)CC4)c3)cc1OCc5ccc6nonc6c5)C(O)=O	A1LV3	(2~{r})-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloranyl-4-[[2-fluoranyl-3-[3-[3-(4-oxidanylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-oxidanyl-propanoic acid
CO[C@H]1CN(C[C@@H]1O)Cc2cn(nc2C)c3ccnc(Nc4ccc5n(C)cc(C(=O)C6CC6)c5c4)n3	A1LV4	cyclopropyl-[5-[[4-[4-[[(3~{s},4~{s})-3-methoxy-4-oxidanyl-pyrrolidin-1-yl]methyl]-3-methyl-pyrazol-1-yl]pyrimidin-2-yl]amino]-1-methyl-indol-3-yl]methanone
Clc1ccc(NC(=N)NC(=N)NCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1	A1LV5	1-(4-chlorophenyl)-3-[~{n}-[4-[[~{n}-[~{n}-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]butyl]carbamimidoyl]guanidine
CO[C@@H]1CN(C[C@@H]1O)Cc2cn(nc2C)c3ccnc(Nc4cnc5n(C)cc(C(=O)C6CC6)c5c4)n3	A1LV6	cyclopropyl-[5-[[4-[4-[[(3~{r},4~{s})-3-methoxy-4-oxidanyl-pyrrolidin-1-yl]methyl]-3-methyl-pyrazol-1-yl]pyrimidin-2-yl]amino]-1-methyl-pyrrolo[2,3-b]pyridin-3-yl]methanone
CO[C@@H]1CN(C[C@@H]1O)Cc2cn(nc2C)c3ccnc(Nc4ccc5n(CCF)cc(C(=O)C6CC6)c5c4)n3	A1LV7	cyclopropyl-[1-(2-fluoranylethyl)-5-[[4-[4-[[(3~{r},4~{s})-3-methoxy-4-oxidanyl-pyrrolidin-1-yl]methyl]-3-methyl-pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]methanone
C1CNC2CCN(CC2)c3cccc4ccc(nc34)n5cnc6ccc(OC1)cc56	A1LV8	rh140
C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)[C@@H]2[C@@H](O)[C@H]3CC[C@H](C3)C2=O	A1LV9	(1~{r},3~{r},4~{s},5~{s})-3-(2-chloranyl-4-methylsulfonyl-phenyl)carbonyl-4-oxidanyl-bicyclo[3.2.1]octan-2-one
COc1ccc(C)cc1[S](=O)(=O)Nc2ccc(Cl)c(c2)N3CCC[S]3(=O)=O	A1LVA	n-[3-[1,1-bis(oxidanylidene)-1,2-thiazolidin-2-yl]-4-chloranyl-phenyl]-2-methoxy-5-methyl-benzenesulfonamide
C[C@@H]([C@H](NC(=O)[C@@H](F)c1ccc(Cl)cc1)c2ccc(C)c(OCC(C)(C)C#N)c2)C(O)=O	A1LVB	(2~{r},3~{s})-3-[[(2~{s})-2-(4-chlorophenyl)-2-fluoranyl-ethanoyl]amino]-3-[3-(2-cyano-2-methyl-propoxy)-4-methyl-phenyl]-2-methyl-propanoic acid
CCOc1cccnc1Cc2ccc(cc2)[C@H](F)C(=O)N[C@@H]([C@H](C)C(O)=O)c3ccc(C)cc3	A1LVC	(2~{r},3~{s})-3-[[(2~{s})-2-[4-[(3-ethoxypyridin-2-yl)methyl]phenyl]-2-fluoranyl-ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
CC(C)C[C@@H]1NC(=O)[C@@H](NC1=O)[C@@H](C)CCO	A1LVE	(3s,6s)-3-(2-methylpropyl)-6-[(2s)-4-oxidanylbutan-2-yl]piperazine-2,5-dione
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC	A1LVF	2,3-bis[[(z)-octadec-9-enoyl]oxy]propyl (z)-octadec-9-enoate
C[C@@H](CCO)[C@@H]1NC(=O)[C@H](CC(C)(C)O)NC1=O	A1LVG	(3~{s},6~{s})-3-(2-methyl-2-oxidanyl-propyl)-6-[(2~{s})-4-oxidanylbutan-2-yl]piperazine-2,5-dione
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O	A1LVH	(3~{s},6~{s})-3-[(2~{s})-butan-2-yl]-6-(2-methylpropyl)piperazine-2,5-dione
Nc1ncccc1c2onc(Cc3ccc(COc4ccccn4)cc3)c2	A1LVI	3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
C[C@@H](NC1=NC(=NC2=C(C(=O)N(C=C12)N3CCOCC3)c4ccc(nc4)C#N)C)c5cccc(C(F)F)c5F	A1LVJ	5-[4-[[(1~{r})-1-[3-[bis(fluoranyl)methyl]-2-fluoranyl-phenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxidanylidene-pyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carbonitrile
Cn1cnc2C(=O)N(c3cccnc3C4CC4)c5cc(Cl)ccc5c12	A1LVL	7-chloranyl-5-(2-cyclopropylpyridin-3-yl)-1-methyl-imidazo[4,5-c]quinolin-4-one
CN1C(=O)CN(Cc2ccc(cc2)C(F)(F)F)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O	A1LVO	1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3~{h}-1,4-benzodiazepine-2,5-dione
CN1C(=O)CN(CC=C)C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O	A1LVP	1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-prop-2-enyl-3~{h}-1,4-benzodiazepine-2,5-dione
COc1cc(OC)cc(c1)N2Cc3cnc(Nc4ccccc4NC(=O)C=C)nc3N(CCc5ccc(NC(=O)C=C)cc5)C2=O	A1LVQ	cxf007
Fc1cc(c(Cl)nc1Cl)C2=CC(=O)n3nc(c(c3N2)c4ccccc4)C(F)(F)F	A1LVR	qo-58
COc1cc2CCN(C)Cc2cc1Nc3ncc4C(=CC(=O)N(Cc5ccccc5C(F)(F)F)c4n3)N	A1LVT	5-amino-2-((6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino)-8-(2-(trifluoromethyl)benzyl)pyrido[2,3-d]pyrimidin-7(8h)-one
CO[C@H](O[C@H]1C[C@@](C)(O)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@H](C)O2)[C@H](C)O1)[C@]34O[C@@H]5[C@H](O3)[C@@](OC)(Oc6c5c(C)cc7c(OC)c8[C@H](C[C@H](O)C(=O)c8c(O)c67)O[C@H]9C[C@@](C)(O)[C@H](OC(C)=O)[C@H](C)O9)[C@]4(C)O	A1LVV	ll-d49194alpha1
CN(CCNc1ccnc2cc(Cl)ccc12)CCNc3ccnc4cc(Cl)ccc34	A1LVW	lys01
Cc1cc(ccc1NC(=O)c2cccc(I)c2C(=O)NC(C)(C)C[S](C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)F	A1LVX	flubendiamide
Cc1ncnc2n(cc(I)c12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]3F	A1LVZ	[[(2~{r},3~{r},4~{s},5~{r})-4-fluoranyl-5-(5-iodanyl-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
CN\C(NC[C@@H]1CCOC1)=N/[N+]([O-])=O	A1LW0	2-methyl-1-nitro-3-[(tetrahydro-3-furanyl) methyl] guanidine
NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c3ccccc3)C(=O)NCC(c4ccccc4)c5ccccc5	A1LW1	(3~{s})-~{n}-[(2~{s})-6-azanyl-1-(2,2-diphenylethylamino)-1-oxidanylidene-hexan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1~{h}-isoquinoline-3-carboxamide
CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(cc3)c4ccccc4I)[C@@H]1C2	A1LW2	[(1~{r},5~{s})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodanylphenyl)phenyl]methyl]-dimethyl-azanium
CCN1c2cc(ccc2N(C)[S]1(=O)=O)C(=O)c3cnn(C)c3O	A1LW3	[3-ethyl-1-methyl-2,2-bis(oxidanylidene)-2$l^{6},1,3-benzothiadiazol-5-yl]-(1-methyl-5-oxidanyl-pyrazol-4-yl)methanone
CCC[S@@](=O)c1c(F)c(ccc1C(F)(F)F)C(=O)Nc2oc(C)nn2	A1LW4	2-fluoranyl-~{n}-(5-methyl-1,3,4-oxadiazol-2-yl)-3-propylsulfinyl-4-(trifluoromethyl)benzamide
CCn1cc(Cl)c2c(ccnc12)C(=O)C3=C(O)[C@@H]4CC[C@@H](C4)C3=O	A1LW5	(1~{s},5~{r})-3-(3-chloranyl-1-ethyl-pyrrolo[2,3-b]pyridin-4-yl)carbonyl-4-oxidanyl-bicyclo[3.2.1]oct-3-en-2-one
CN1C(=O)N(C(=O)c2cc(c(cc12)C(=O)C3=C(O)CCCC3=O)[N+]([O-])=O)c4ccc(Cl)cc4	A1LW6	3-(4-chlorophenyl)-1-methyl-6-nitro-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
CN1C(=O)N(CC(F)(F)F)C(=O)c2cc(c(cc12)C(=O)C3=C(O)CCCC3=O)[N+]([O-])=O	A1LW7	1-methyl-6-nitro-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-[2,2,2-tris(fluoranyl)ethyl]quinazoline-2,4-dione
C[C@@H](CCC1=C(C)[C@H]2[C@H](C[C@@H]3[C@H]4CC[C@]5(C)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O1)CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O	A1LW8	(2~{r},3~{s},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-6-[(2~{s})-2-methyl-4-[(1~{r},2~{r},4~{s},6~{s},7~{s},8~{r},9~{s},12~{s},13~{r},16~{s},18~{r})-7,9,13,18-tetramethyl-16-oxidanyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl]butoxy]oxane-3,4,5-triol
CCC(=O)Nc1ccc(Cn2nc(c3sc4c(OC)cc(C)cc4c3)c5c(N)ncnc25)cc1	A1LW9	~{n}-[4-[[4-azanyl-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]propanamide
CCN1[C@H](C)[C@@H]([C@@H](O)C1=O)C(=O)c2ccc(Cl)c(OCc3ccccc3)c2Cl	A1LWA	(3~{r},4~{s},5~{r})-4-[2,4-bis(chloranyl)-3-phenylmethoxy-phenyl]carbonyl-1-ethyl-5-methyl-3-oxidanyl-pyrrolidin-2-one
CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)c(C)c2COC(=O)c2c1O	A1LWB	 4-farnesyl-3,5-dihydroxy-6-methylphthalide
C/C(CC\C=C(/C)CCC(O)=O)=C/Cc1c(O)c(C)c2COC(=O)c2c1O	A1LWC	4-farnesyl-3,5-dihydroxy-6-methylphthalide-3c
CC(/CCC(O)=O)=C/Cc1c(O)c(C)c2COC(=O)c2c1O	A1LWD	o-desmethyl mycophenolic acid
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N	A1LWE	[[(2~{r},3~{r},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
C[C@@H](NCCc1c[nH]c2ccccc12)C(O)=O	A1LWG	(2~{r})-2-[2-(1~{h}-indol-3-yl)ethylamino]propanoic acid
CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O	A1LWH	tapinarof
O=Cc1c2[nH]c3ccccc3c2cc4[nH]c5ccccc5c14	A1LWI	5,11-dihydroindolo[3,2-b]carbazole-12-carbaldehyde
O=C1C[C@@H](Oc2ccc3ccccc3c12)c4ccccc4	A1LWJ	(3r)-3-phenyl-2,3-dihydrobenzo[f]chromen-1-one
Oc1c([nH]c2ccccc12)C3=Nc4ccccc4C3=O	A1LWK	2-(3-oxidanyl-1h-indol-2-yl)indol-3-one
O[C@H]1CCCC[C@@H]1N2CCC(CC2)c3ccccc3	A1LWL	vesamicol
CCC(C(O)[C@@H](C)C\C(CC)=C\CC/C(CC)=C/C)C(=O)N1C(C)C(OC1=O)c2ccccc2	A1LWM	(4r,5s)-4-methyl-5-phenyl-3-((2r,3s,4s,6e,10e)-2,6,10-triethyl-3-hydroxy-4-methyldodeca-6,10-dienoyl)oxazolidin-2-one
Cc1cc(ccn1)c2cc(nn2c3ccc(OCc4cc(C(=O)N5CC6(CNC6)C5)c7ccccc7n4)cc3)C(F)(F)F	A1LWO	2,6-diazaspiro[3.3]heptan-2-yl-[2-[[4-[5-(2-methylpyridin-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]quinolin-4-yl]methanone
CC(C)=CCN1C(=O)CSc2ccc(cc12)C(=O)C3=C(O)CCCC3=O	A1LWP	4-(3-methylbut-2-enyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-1,4-benzothiazin-3-one
Nc1ccc(CC(=O)C(O)=O)cc1	A1LWQ	3-(4-aminophenyl)-2-oxidanylidene-propanoic acid
CN1C(=O)N(Cc2ccccc2[N+]([O-])=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O	A1LWR	1,4-dimethyl-3-[(2-nitrophenyl)methyl]-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-benzimidazol-2-one
C[C@@H]1CN(C[C@H](C)O1)c2cccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)c(C#N)c5C=NNC(=O)c35)c2	A1LWS	7-[[(1r,2s)-2-azanylcyclohexyl]amino]-5-[[3-[(2s,6r)-2,6-dimethylmorpholin-4-yl]phenyl]amino]-4-oxidanylidene-3h-pyrido[3,4-d]pyridazine-8-carbonitrile
CN1C(=O)CN(Cc2ccc(cc2)C#N)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O	A1LWU	4-[[1,6-dimethyl-2,5-bis(oxidanylidene)-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3~{h}-1,4-benzodiazepin-4-yl]methyl]benzenecarbonitrile
N[C@@H](CCCCNC(=O)CCCC=O)C(O)=O	A1LWV	(2~{s})-2-azanyl-6-(5-oxidanylidenepentanoylamino)hexanoic acid
Cc1[nH]c2c(F)c(C#Cc3nn(Cc4cccc(NC(=O)C=C)c4)c(N)c3C(N)=O)c(F)cc2n1	A1LWW	5-azanyl-3-[2-[4,6-bis(fluoranyl)-2-methyl-3~{h}-benzimidazol-5-yl]ethynyl]-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-4-carboxamide
CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccc(Cl)c(Cl)c3	A1LWX	2-(3,4-dichlorophenyl)-~{n}-methyl-~{n}-[(1~{r},2~{r})-2-pyrrolidin-1-ylcyclohexyl]ethanamide
Nc1c(F)c(NCc2ccc(cc2)C(F)(F)F)ccc1NC(=O)CCC3CCCC3	A1LWZ	~{n}-[2-azanyl-3-fluoranyl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3-cyclopentyl-propanamide
Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@H](O)C3CCC3)c(N)n1	A1LX0	2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(~{r})-cyclobutyl(oxidanyl)methyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
FC(F)(F)c1ccc(cc1)N2N=C(C=N)C(=O)N(CCc3ccccn3)C2=O	A1LX1	6-(iminomethyl)-4-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
Fc1cc(ccc1C(F)(F)F)N2N=C(C=N)C(=O)N(CC(=O)c3ccccn3)C2=O	A1LX2	2-(3-fluoro-4-(trifluoromethyl)phenyl)-6-(iminomethyl)-4-(2-oxo-2-(pyridin-2-yl)ethyl)-1,2,4-triazine-3,5(2h,4h)-dione
CNCCC[C@@]12CC[C@@H](c3ccccc13)c4ccccc24	A1LX3	~{n}-methyl-3-(1-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2(7),3,5,9,11,13-hexaenyl)propan-1-amine
CNCC[C@@H](Oc1ccccc1C)c2ccccc2	A1LX4	(3r)-n-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine
CN1C[C@@H](c2ccccc2)c3cccc(N)c3C1	A1LX5	(4s)-2-methyl-4-phenyl-3,4-dihydro-1h-isoquinolin-8-amine
CN1CCO[C@@H](c2ccccc2)c3ccccc3C1	A1LX6	(1s)-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC	A1LX7	[(2r)-2-octanoyloxy-3-[oxidanyl-[(2r,3r,5s,6r)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate
C[C@@H]1O[C@@](O)(C[C@@H]1O)C(O)=O	A1LXA	l-2-keto-3-deoxyfuconate
C[C@@H]1O[C@@](O)(CC1=O)C(O)=O	A1LXB	l-2,4-diketo-3-deoxyfuconate
OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)CCc2ccc(O)c3O[C@@H]([C@@H](C(=O)O[C@H](Cc4ccc(O)c(O)c4)C(O)=O)c23)c5ccc(O)c(O)c5	A1LXC	salvianolic acid b
O[C@@H]1CO[C@@](O)(C1)C(O)=O	A1LXD	d-2-keto-3-deoxypentonate
OC(=O)C(=C)C[C@H]1O[B-](O)(O)c2cccc(F)c12	A1LXF	2-[[(9r)-2-fluoranyl-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]methyl]prop-2-enoic acid
OC(=O)C(=C)C[C@H]1O[B-](O)(O)c2cc(OC3CNC3)ccc12	A1LXG	2-[[(3~{r})-6-(azetidin-3-yloxy)-1,1-bis(oxidanyl)-3~{h}-2,1-benzoxaborol-1-ium-3-yl]methyl]prop-2-enoic acid
COc1ccc(Oc2ccc3c(c2)[C@@H](CC(=C)C(O)=O)O[B-]3(O)O)cc1	A1LXH	2-[[(9~{r})-3-(4-methoxyphenoxy)-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]methyl]prop-2-enoic acid
NC1=NC2=C(NC(=O)N2[C@@H](O)C[C@H](O)[C@H](O)CO[P](O)(O)=O)C(=O)N1	A1LXK	[(2~{r},3~{s},5~{s})-5-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-2,3,5-tris(oxidanyl)pentyl] dihydrogen phosphate
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	A1LXL	beta-sitosterol
Cc1[nH]c2N=C(N)NC(=O)c2n1	A1LXN	2-azanyl-8-methyl-1,9-dihydropurin-6-one
Cc1ccc(OCCCN(CCC2CCCCC2)c3ccc(N)c(CCC(O)=O)c3)cc1	A1LXO	3-[2-azanyl-5-[2-cyclohexylethyl-[3-(4-methylphenoxy)propyl]amino]phenyl]propanoic acid
CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/[C@H]2C(=C[C@H](O)CC2(C)C)C	A1LXP	lutein
COC(=O)c1cc(cc(c1)c2oc3C=CNC(=O)c3c2)C(=O)OC	A1LXQ	dimethyl 5-(4-oxidanylidene-5~{h}-furo[3,2-c]pyridin-2-yl)benzene-1,3-dicarboxylate
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC	A1LXR	cer(d18:0/20:0)
Cc1ncnc2n(cc(I)c12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F	A1LXS	[(2~{r},3~{r},4~{s},5~{r})-4-fluoranyl-5-(5-iodanyl-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
CC(=O)CN1C(=O)CN(C[C@H](O)[C@H](O)[C@H](O)CO)C2=C1C(=O)NC(=O)N2	A1LXU	5-(2-oxidanylidenepropyl)-8-[(2~{s},3~{s},4~{r})-2,3,4,5-tetrakis(oxidanyl)pentyl]-1,7-dihydropteridine-2,4,6-trione
CN(C)[S](=O)(=O)N1CCN(CC1)c2ccc(OCc3n(C)nc(C)c3c4cccc5c(CCCOc6cccc7ccccc67)c(n(CCN8CCOCC8)c45)C(O)=O)cc2	A1LXV	a-1210477
Cc1cc(ccc1O)C(O)=O	A1LXW	3-methyl-4-oxidanyl-benzoic acid
CCCCCCCCCCCC[N+](C)(C)CCCC(O)=O	A1LXX	4-[dodecyl(dimethyl)-$l^{4}-azanyl]butanoic acid
CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4cccc(O)c24	A1LXY	~{n},~{n}-diethyl-4-(5-oxidanylspiro[chromene-2,4'-piperidine]-4-yl)benzamide
Cc1sc2n3c(C)nnc3[C@@H]4CC(=O)NCCCCCC[C@H](NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@@H](NC(=O)CCCCCOc6ccc(cc6)C(=N4)c2c1C)C(C)(C)C)c7ccc(cc7)c8scnc8C	A1LY0	shd931
CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(cc4)C5CCN(CCO)CC5)c3)c(OCCOC)cc12	A1LY1	tasurgratinib
C(c1ccncc1)c2c[nH]cn2	A1LY2	4-(1h-imidazol-4-ylmethyl)pyridine
C(COCc1ccccc1)Cc2[nH]cnc2	A1LY3	5-(3-phenylmethoxypropyl)-1h-imidazole
C1CC(CCN1)Cc2[nH]cnc2	A1LY4	4-(1h-imidazol-5-ylmethyl)piperidine
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C\CCCCCC)CO[P]([O-])(=O)OCC[N+](C)(C)C	A1LYA	[(2r)-3-[(e)-hexadec-9-enoyl]oxy-2-octadecanoyloxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate
CC(C)[C@H](C(=O)Nc1sccn1)c2ccc(Cl)cc2	A1LYC	(2~{s})-2-(4-chlorophenyl)-3-methyl-~{n}-(1,3-thiazol-2-yl)butanamide
C[C@@]1(CCN1C(=O)c2csc3ccccc23)C(=O)N(CCCC(O)=O)Cc4cccc(Cl)c4	A1LYD	glpg-0974
CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC1=O	A1LYE	(3~{s},6~{s})-3-(1~{h}-imidazol-4-ylmethyl)-6-propan-2-yl-piperazine-2,5-dione
CC(C)[C@@H]1NC(=O)\C(NC1=O)=C\c2c[nH]cn2	A1LYF	(3~{z},6~{s})-3-(1~{h}-imidazol-4-ylmethylidene)-6-propan-2-yl-piperazine-2,5-dione
COc1cc(O)c(C)cc1C[C@@H]2C[C@@H]2C(O)=O	A1LYG	(1~{s},2~{s})-2-[(2-methoxy-5-methyl-4-oxidanyl-phenyl)methyl]cyclopropane-1-carboxylic acid
COc1cccc(/C=C2/SC(=N)NC2=O)c1OC	A1LYJ	(5e)-2-azanylidene-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CN(C)CCOc1ccc2Oc3ccccc3C(=O)c2c1	A1LYK	2-[2-(dimethylamino)ethoxy]xanthen-9-one
CN(C)CCOc1ccc2c([nH]c3c(C)nccc23)c1	A1LYL	~{n},~{n}-dimethyl-2-[(1-methyl-9~{h}-pyrido[3,4-b]indol-7-yl)oxy]ethanamine
OCCCCCCCC[C@H](O)CO	A1LYN	(2s)-decane-1,2,10-triol
Cn1cc2NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)[C@H](N)CCNC(=O)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9nc(NC(=O)[C@H](N)CCNC(=O)c1c2)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C	A1LYO	(1^2z,4^2z,11^2z,14^2z,22^2z,25^2z,32^2z,35^2z,19r,40r)-1^1,4^1,11^1,14^1,22^1,25^1,32^1,35^1-octamethyl-2,5,9,12,15,20,23,26,30,33,36,41-dodecaoxo-1^1h,4^1h,11^1h,14^1h,22^1h,25^1h,32^1h,35^1h-3,6,10,13,16,21,24,27,31,34,37,42-dodecaaza-1(2,4),11,22,32(4,2)-tetraimidazola-4,14,25,35(4,2)-tetrapyrrolacyclodotetracontaphane-19,40-diaminium
Cc1cc(cc(C)c1OCC(O)=O)c2oc3nc(Oc4cccc(Cl)c4)ncc3n2	A1LYQ	sar247799
CC(C)C1=C(C(O)=O)[C@](C)(C[C@@H]2[C@H](C)CC[C@@H]2[C@@H](C)C=O)C=C1	A1LYT	(5r)-5-methyl-5-[[(1r,2r,5r)-2-methyl-5-[(2r)-1-oxidanylidenepropan-2-yl]cyclopentyl]methyl]-2-propan-2-yl-cyclopenta-1,3-diene-1-carboxylic acid
CC1=CC(=O)Oc2c1ccc3oc([C@@H](O)c4ccccc4)c(c5ccccc5)c23	A1LYU	4-methyl-8-[(s)-oxidanyl(phenyl)methyl]-9-phenyl-furo[2,3-h]chromen-2-one
OC(=O)C[C@H](NC(=O)c1cccc(n1)c2ccc(OC(F)(F)F)cc2)C(O)=O	A1LYV	(2~{s})-2-[[6-[4-(trifluoromethyloxy)phenyl]pyridin-2-yl]carbonylamino]butanedioic acid
CCCCC\C=C/C(=O)O[C@H]1CC(C)(C)[C@]2(O[C@@]2(C)C1)\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C	A1LYW	[(1~{s},3~{s},6~{r})-1,5,5-trimethyl-6-[(1~{e},3~{e},5~{e},7~{e},9~{e},11~{e},13~{e},15~{e},17~{e})-3,7,12,16-tetramethyl-18-[(4~{r})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] (~{z})-oct-2-enoate
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/CC[C@H]2C(=C[C@H](O)CC2(C)C)C)C=O)C(C)(C)C[C@H](O)C1	A1LYX	(2~{z},4~{e},6~{e},8~{e},10~{e},12~{e},14~{e},16~{e})-6,11,15-trimethyl-17-[(4~{r})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]-2-[2-[(1~{r},4~{r})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]ethyl]heptadeca-2,4,6,8,10,12,14,16-octaenal
CC(=C/C=C/C=C(C)/C=C/1OC(=O)C(=C/1)CC[C@H]2C(=C[C@H](O)CC2(C)C)C)\C=C\C=C(C)\C=C\[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C	A1LYY	(5~{z})-3-[2-[(1~{r},4~{r})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]ethyl]-5-[(2~{e},4~{e},6~{e},8~{e},10~{e},12~{e})-2,7,11-trimethyl-13-[(1~{s},4~{s},6~{r})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenylidene]furan-2-one
COc1ccc(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)cc1	A1LYZ	(4-methoxyphenyl)methyl ~{n}-[(2~{s})-4-methyl-1-oxidanylidene-1-[[(2~{s})-1-oxidanylidene-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
CCC(CC)c1nn(c2ccc(F)cc2)c3nc(cc(C(O)=O)c13)N4CCN(CC4)C(=O)OC(C)(C)C	A1LZ0	1-(4-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CCCCOC(=O)N1CCN(CC1)c2cc(C(O)=O)c3c(nn(c4ccc(F)cc4)c3n2)C(CC)CC	A1LZ1	6-(4-butoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CCCC[N@@+]1(CCCCCN2CCCC[C@H]2C(=O)Nc3c(C)cccc3C)CCCC[C@H]1C(=O)Nc4c(C)cccc4C	A1LZ2	(1~{r},2~{s})-1-butyl-~{n}-(2,6-dimethylphenyl)-1-[5-[(2~{s})-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]pentyl]piperidin-1-ium-2-carboxamide
Nc1cc[n]([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c(NCCCCC([NH2+])=O)n1	A1LZ3	[(2~{r},3~{s},4~{r},5~{r})-5-[4-azanyl-2-[(5-azanyl-5-oxidanylidene-pentyl)amino]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphite
OC(=O)C(=C)C[C@H]1O[B+](O)(O)c2cc(Cl)ccc12	A1LZ4	2-[[(3~{r})-6-chloranyl-1,1-bis(oxidanyl)-3~{h}-2,1$l^{4}-benzoxaborol-3-yl]methyl]prop-2-enoic acid
CN1CCN(CC1)c2ccc(C)c(c2)C(=O)NC3(CC3)c4ccc5CCc6cccc4c56	A1LZ5	~{n}-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CN1C(=O)c2cccc3c(ccc1c23)C4(CC4)NC(=O)c5cc(ccc5C)N6CC(C6)N7CCC(C)(O)CC7	A1LZ6	2-methyl-~{n}-[1-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)cyclopropyl]-5-[3-(4-methyl-4-oxidanyl-piperidin-1-yl)azetidin-1-yl]benzamide
CCN1CCN(C[C@@H]1C)c2ccc(C)c(c2)C(=O)NC3(CC3)c4ccc5CCc6cccc4c56	A1LZ7	~{n}-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-5-[(3~{s})-4-ethyl-3-methyl-piperazin-1-yl]-2-methyl-benzamide
CN1C(=O)c2cccc3c(ccc1c23)C4(CC4)NC(=O)c5cc(ccc5C)N6C[C@H]7C[C@@H](C6)N7	A1LZ8	5-[(1~{r},5~{s})-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methyl-~{n}-[1-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)cyclopropyl]benzamide
CCC(CC)c1nn(c2ccc(F)cc2)c3nc(CCOCc4nc(oc4C)c5ccccc5)cc(C(O)=O)c13	A1LZ9	1-(4-fluorophenyl)-6-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]ethyl]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Cc1ccccc1CN2CCN3C4=C(CN(CC4)Cc5ccccc5)C(=O)N=C23	A1LZA	5-[(2-methylphenyl)methyl]-11-(phenylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
CN1C=C(c2ccccc2OCC3CC3)c4nn(CC5CCN(CC5)[S](C)(=O)=O)cc4C1=O	A1LZB	7-[2-(cyclopropylmethoxy)phenyl]-5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazolo[4,3-c]pyridin-4-one
C[C@@H]1CN(CCN1Cc2oc3c(c2)C(=O)N(C)C=C3c4nc(Cl)cn4CC5CCOCC5)[S](C)(=O)=O	A1LZC	7-[4-chloro-1-(tetrahydropyran-4-ylmethyl)imidazol-2-yl]-5-methyl-2-{[(2r)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}furo[3,2-c]pyridin-4-one
C[C@@H]1CN(CCN1Cc2oc3C(=CN(C)C(=O)c3c2)c4ccn(C)n4)[S](C)(=O)=O	A1LZE	5-methyl-2-{[(2r)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}-7-(1-methylpyrazol-3-yl)furo[3,2-c]pyridin-4-one
Cn1ccc(n1)C2=CN(C)C(=O)c3cn(C[C@H]4CCN(C4)Cc5ccccc5)nc23	A1LZF	2-{[(3s)-1-benzylpyrrolidin-3-yl]methyl}-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one
CC(C)C1=C(C(O)=O)[C@]2(C)C[C@@H]3[C@H](C)CC[C@H]3[C@@H](C[C@@H]2C1)C=O	A1LZG	(3ar,5r,5ar,8r,8ar,9ar)-5-methanoyl-8,9a-dimethyl-2-propan-2-yl-3,3a,4,5,5a,6,7,8,8a,9-decahydrocyclopenta[g]azulene-1-carboxylic acid
CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C)[C@]13C(O)=O	A1LZH	deoxysordaricin
Cc1ccc(cc1)c2c(nc(N3CCC(N)CC3)c4nccnc24)c5ccc(C#N)c(F)c5	A1LZJ	4-[5-(4-azanylpiperidin-1-yl)-8-(4-methylphenyl)pyrido[3,4-b]pyrazin-7-yl]-2-fluoranyl-benzenecarbonitrile
CC(C)C1=C(C(O)=O)[C@](C)(C[C@@H]2[C@H](C)CC[C@H]2C(=C)C=O)C=C1	A1LZK	(5r)-5-methyl-5-[[(1r,2r,5r)-2-methyl-5-(3-oxidanylideneprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-yl-cyclopenta-1,3-diene-1-carboxylic acid
COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N@@]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[C@H](C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CC\C=C(/C)CCCC(C)C)[C@@H](C)\C4=C/C	A1LZM	trans-geranyl bacteriochlorophyll b
OC[C@H]1CCn2nc(Cc3cc(F)cc(F)c3)cc2C(=O)N1Cc4ccc(cc4)C(F)(F)F	A1LZN	(6~{r})-2-[[3,5-bis(fluoranyl)phenyl]methyl]-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6~{h}-pyrazolo[1,5-a][1,4]diazepin-4-one
OC(=O)CNC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O	A1LZO	n-[(4-hydroxy-3-nitrophenyl)acetyl]glycine
COC(=O)[C@H]1C(=O)c2c(C)c3[nH]c2c1c4nc(cc5[nH]c(cc6nc(c3)C(=C/C)/[C@H]6C)c(C(C)=O)c5C)[C@@H](C)[C@H]4CCC(=O)OC/C=C(/C)CCC[C@H](C)CC\C=C(/C)CCCC(C)C	A1LZP	trans-geranyl bacteriopheophytin b
COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N@@]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[C@@H](C)[C@@H]7CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCCC(C)C)[C@H](C)[C@H]4C=C	A1LZQ	trans-geranyl 8-vinyl-bacteriochlorophyll b
Cc1c(OCc2cccc(Br)c2)ccc3C(=C(CC(O)=O)C(=O)Oc13)C	A1LZR	2-[7-[(3-bromophenyl)methoxy]-4,8-dimethyl-2-oxidanylidene-chromen-3-yl]ethanoic acid
CCc1nc(N)nc(N)c1OCCCCOc2ccc(cc2)c3ccc(cc3)C(O)=O	A1LZS	4-[4-[4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxybutoxy]phenyl]benzoic acid
CCc1nc(N)nc(N)c1OCCCOc2ccc(cc2)c3ccc(cc3)C(O)=O	A1LZT	4-[4-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]benzoic acid
CC(C)c1cccc(C(C)C)c1OCO[P](O)(O)=O	A1LZU	[2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCCCCCCCCC	A1LZV	cdp-dg(16:0/16:0)
CCOCCc1cc(C(O)=O)c2c(nn(c3ccc(F)cc3)c2n1)C(CC)CC	A1LZX	6-(2-ethoxyethyl)-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CCC(CC)c1nn(c2ccc(F)cc2)c3nc(OCCc4nc(oc4C)c5ccccc5)cc(C(O)=O)c13	A1LZY	1-(4-fluorophenyl)-6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CN1CC[C@@H](C[C@@H](C1)Cn2cc3C(=O)N(C)C=C(c4ccn(C)n4)c3n2)C(=O)NC5CCCCC5	A1LZZ	(4r,6s)-n-cyclohexyl-1-methyl-6-[[5-methyl-7-(1-methylpyrazol-3-yl)-4-oxidanylidene-pyrazolo[4,3-c]pyridin-2-yl]methyl]azepane-4-carboxamide
OB(CN[S](=O)(=O)c1ccc(cc1)c2[nH]nnn2)O[P](O)(O)=O	A1M	phosphonooxy-[[[4-(1~{h}-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methyl]borinic acid
Cn1cnc(CN2C(=O)N(Cc3cc(F)c(F)c(F)c3)C4=C(C(=O)N(C)C(=C4)c5cc(ccc5Cl)C#N)C2=O)n1	A1MA2	4-chloranyl-3-[6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4,5-tris(oxidanylidene)-1-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-7-yl]benzenecarbonitrile
C[C@@H](CCCCC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H](C[C@H](O)[C@H](O)/C(C)=C/[C@H](O)C[C@@H](C)[C@H](O)C(=O)N\C=C\C(=O)NCCCO)[C@H](O)[C@@H](O)[C@@H]1O)C[C@H]2O[C@]3(CCCCCCC[C@H](O)C[C@H]4O[C@@](O)(C[C@H](O)[C@@H](C)\C=C\[C@@H](O)CC[C@@H](O)[C@@H](O)[C@@H]5C[C@@H](O)[C@H](O)[C@@H](C[C@@H](O)[C@H](O)C[C@H]6O[C@@H](C[C@H](O)\C=C/C=C/C[C@@H](O)[C@H](O)[C@H](O)C\C=C/C(=C)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)C[C@H]7O[C@H](\C=C/[C@@H](O)[C@H](O)C[C@@H]8C[C@@H]9C[C@H](O8)[C@@H](CC[C@H]%10O[C@H](CN)C[C@H]%10O)O9)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@@H](O)[C@@H]6O)O5)[C@H](O)[C@H](O)[C@H]4O)C[C@@H](C)C[C@@]2(C)O3	A1MA6	palytoxin
CNCc1ccc(CN2C[C@H]3[C@H]4CN(C[C@@H]2[C@@H]34)Cc5ccccc5)cc1	A1MA7	yk01-b
CC(C)NCCn1c2ccc(cc2c3cc(ccc13)C(C)=O)C(C)=O	A1MA8	cbl0137
NC1=Nc2n([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3F)c(nc2C(=O)N1)C(F)(F)F	A1MA9	8-cf3-2'f-riboguanosine monophosphate
OB1Oc2c(ccc(F)c2C(O)=O)[C@@H]3C[C@H]13	A1MAF	(1~{a}~{s},7~{b}~{r})-5-fluoranyl-2-oxidanyl-1~{a},7~{b}-dihydro-1~{h}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\[C@]3(C)O[C@H]3[C@@H]1C	A1MAI	rosamicin
CC[C@H]1C[C@@H](C)C(=O)\C=C\[C@]2(C)O[C@H]2[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C	A1MAJ	20-deoxo-20-dihydrorosamicin
CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO[P](O)(O)=O	A1MAK	drimenyl phosphate
CSCC[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	A1MAL	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{n}-[(2~{s})-2-azanyl-4-methylsulfanyl-butanoyl]sulfamate
CC(C)Oc1ncc(cc1C#N)c2cc(NC(=O)[C@H]3CN(CCN3C(C)=O)[S](=O)(=O)C(C)C)nn2C(F)(F)F	A1MAM	(2~{r})-~{n}-[5-(5-cyano-6-propan-2-yloxy-pyridin-3-yl)-1-(trifluoromethyl)pyrazol-3-yl]-1-ethanoyl-4-propan-2-ylsulfonyl-piperazine-2-carboxamide
Cc1cc(ccc1OCCCC(O)=O)[C]2345[BH]678[BH]9%10%11[BH]6%12%13[BH]9%14%15[BH]%10%16%17[BH]27%11[BH]3%16%18[BH]4%19%20[BH]%12%14([BH]58%13%19)[C]%15%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F	A1MAU	4-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}-2-methylphenoxy]butyric acid
O[C@H](CCC(O)=O)COc1ccc(cc1)[C]2345[BH]678[BH]9%10%11[BH]6%12%13[BH]9%14%15[BH]%10%16%17[BH]27%11[BH]3%16%18[BH]4%19%20[BH]58%12[BH]%13%14%19[C]%15%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F	A1MAV	(s)-5-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}phenoxy]-4-hydroxypentanoic acid
OC(=O)COc1ccc(cc1)[C]2345[BH]678[BH]9%10%11[BH]6%12%13[BH]9%14%15[BH]%10%16%17[BH]27%11[BH]3%16%18[BH]4%19%20[BH]58%12[BH]%13%14%19[C]%15%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F	A1MAW	[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}phenoxy]acetic acid
OC(=O)CCOc1ccc(cc1)[C]2345[BH]678[BH]9%10%11[BH]6%12%13[BH]9%14%15[BH]%10%16%17[BH]27%11[BH]3%16%18[BH]4%19%20[BH]58%12[BH]%13%14%19[C]%15%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F	A1MAX	3-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}phenoxy]propionic acid
OC(=O)CCCOc1ccc(cc1)[C]2345[BH]678[BH]9%10%11[BH]6%12%13[BH]9%14%15[BH]%10%16%17[BH]27%11[BH]3%16%18[BH]4%19%20[BH]58%12[BH]%13%14%19[C]%15%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F	A1MAY	4-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}phenoxy]butyric acid
OC(=O)CCCCOc1ccc(cc1)[C]2345[BH]678[BH]9%10%11[BH]6%12%13[BH]9%14%15[BH]%10%16%17[BH]27%11[BH]3%16%18[BH]4%19%20[BH]58%12[BH]%13%14%19[C]%15%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F	A1MAZ	5-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}phenoxy]pentanoic acid
OC(=O)c1ccc(CCc2c(Cl)[nH]nc2Cl)cc1	A1MB7	4-[2-[3,5-bis(chloranyl)-1~{h}-pyrazol-4-yl]ethyl]benzoic acid
Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](Cc2ccccc2)C(O)=O)c1O	A1MB8	(2~{r})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-phenyl-propanoic acid
CC(C)=CCCC(/C)=C/CC/C(C)=C/CC\C(C)=C/C=C\C=C(C)\CC/C=C(C)/CC/C=C(C)/CCC=C(C)C	A1MBA	phytoene
COC(=O)/C=C/c1ccccc1	A1MBB	methyl cinnamate
C1CCn2c(CC1)nnc2C34CC5CC(CC(C5)C3)C4	A1MBC	3-(1-adamantyl)-6,7,8,9-tetrahydro-5~{h}-[1,2,4]triazolo[4,3-a]azepine
CCC(=O)N[C@H]1Cc2cccc(C(O)=O)c2OB1O	A1MBD	(3~{r})-2-oxidanyl-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
Nc1ncnc2n(cc(C#C)c12)[C@@H]3S[C@H](CN=[N]=N)[C@@H](O)[C@H]3O	A1MBI	(2~{r},3~{r},4~{s},5~{r})-2-(4-azanyl-5-ethynyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]thiolane-3,4-diol
CC(=O)N([C@@H](C(=O)NC1CCC(F)(F)CC1)c2cnccn2)c3ccc(cc3)c4sncc4	A1MBL	(2~{r})-~{n}-[4,4-bis(fluoranyl)cyclohexyl]-2-[ethanoyl-[4-(1,2-thiazol-5-yl)phenyl]amino]-2-pyrazin-2-yl-ethanamide
O=Cn1ccc2ccccc12	A1MBM	indole-1-carbaldehyde
OC(=O)N1CCCC1	A1MBO	pyrrolidine-1-carboxylic acid
C=C1CC[C@H]2[C@H](OC(=O)C2=C)[C@@H]3[C@@H]1CCC3=C	A1MBP	(3~{a}~{r},6~{a}~{s},9~{a}~{r},9~{b}~{s})-3,6,9-trimethylidene-3~{a},4,5,6~{a},7,8,9~{a},9~{b}-octahydroazuleno[4,5-b]furan-2-one
Oc1ccc(NC(=O)Nc2ccccc2)cc1	A1MC1	1-(4-hydroxyphenyl)-3-phenyl-urea
O=C(Nc1sccn1)[C@H]2CCCN(CCc3ccccn3)C2	A1MC7	(3~{s})-1-(2-pyridin-2-ylethyl)-~{n}-(1,3-thiazol-2-yl)piperidine-3-carboxamide
NC(=O)c1ccnc(CCN2CCC[C@@H](C2)C(=O)Nc3sccn3)c1	A1MC9	2-[2-[(3~{s})-3-(1,3-thiazol-2-ylcarbamoyl)piperidin-1-yl]ethyl]pyridine-4-carboxamide
N[C@@H](Cc1ccc(Nc2ncccn2)cc1)C(O)=O	A1MCG	(2~{s})-2-azanyl-3-[4-(pyrimidin-2-ylamino)phenyl]propanoic acid
COc1cc(ccc1[S](=O)(=O)N2C[C@@H](CN3CCN(CC3)c4ccc(F)cc4)[C@@H](C2)c5cccc(F)c5)[N+]([O-])=O	A1MCH	1-(4-fluorophenyl)-4-[[(3~{r},4~{r})-4-(3-fluorophenyl)-1-(2-methoxy-4-nitro-phenyl)sulfonyl-pyrrolidin-3-yl]methyl]piperazine
C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@H](SC2CN(C2)C3=NCCS3)[C@@H]1C)C(O)=O	A1MCI	tebipenem, bound form
CN(C)C(=O)C1=C(C)NC(=O)N[C@H]1c2ccc(OCC(C)(C)C)c(Cl)c2	A1MCM	(4~{s})-4-[3-chloranyl-4-(2,2-dimethylpropoxy)phenyl]-~{n},~{n},6-trimethyl-2-oxidanylidene-3,4-dihydro-1~{h}-pyrimidine-5-carboxamide
CCC1=CC2(C[C@H]3CCCC[C@@H]3C2)c4c1ccc(C)c4[C@H](OC(C)(C)C)C(O)=O	A1MCX	(2~{s})-2-[(3~{a}~{r},7~{a}~{r})-1'-ethyl-5'-methyl-spiro[1,3,3~{a},4,5,6,7,7~{a}-octahydroindene-2,3'-indene]-4'-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
O=C1Nc2cccc(NC(=O)[C@H]3CCCN(CCc4ccccn4)C3)c2S1	A1MDA	(3~{s})-~{n}-(2-oxidanylidene-3~{h}-1,3-benzothiazol-7-yl)-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
NC(=O)c1cccc(CN[C@@H]2CCC[C@@H](C2)C(=O)Nc3sccn3)c1	A1MDB	3-[[[(1~{r},3~{s})-3-(1,3-thiazol-2-ylcarbamoyl)cyclohexyl]amino]methyl]benzamide
OC(\NCCCCNCCCNC(=O)c1ccc(O)c(O)c1)=C/C(=O)CC(=O)NCCCCNCCCNC(=O)c2ccc(O)c(O)c2	A1MDH	~{n}-[3-[4-[[5-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-5-oxidanyl-3-oxidanylidene-pent-4-enoyl]amino]butylamino]propyl]-3,4-bis(oxidanyl)benzamide
COc1nc(cc2N(Cc3cc(F)c(F)c(F)c3)C(=O)N(Cc4ncn(C)n4)C(=O)c12)N5CC[C@@H](F)C5	A1MDL	7-[(3~{r})-3-fluoranylpyrrolidin-1-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrido[4,3-d]pyrimidine-2,4-dione
CC(C)c1sc(NC(=O)c2ccccc2)c(C(O)=O)c1c3ccccc3	A1MDP	2-benzamido-4-phenyl-5-propan-2-yl-thiophene-3-carboxylic acid
COc1cccc(OC)c1[S](=O)(=O)Nc2noc3cc(Cn4cccn4)c5CCOc5c23	A1MDU	2,6-dimethoxy-~{n}-[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]benzenesulfonamide
NC1=C(C#N)C2=C(NCN2[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)N1	A1MGB	3-cn-3-deazaguanosine
COc1cccc(OC)c1[S](=O)(=O)Nc2noc3cc(c4CCCOc4c23)c5ccccc5	A1MGC	2,6-dimethoxy-~{n}-(5-phenyl-3,4-dihydro-2~{h}-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide
C[C@H]1CN(C[C@@H](C)O1)c2cc(ncn2)c3n[nH]c4ccc(OC5(C)CC5)cc34	A1N	(2~{r},6~{s})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{h}-indazol-3-yl]pyrimidin-4-yl]morpholine
CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12	A1O	quinabactin
Nc1ncc2ncn([C@H]3C[C@H](O)[C@@H](CO[P@H](O)=O)O3)c2n1	A1P	9-{2-deoxy-5-o-[hydroxy(oxido)phosphino]-beta-l-erythro-pentofuranosyl}-9h-purin-2-amine
CO[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O	A1Q	methyl l-glycero-alpha-d-manno-heptopyranoside
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]4NC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O	A1R	5'-o-[(s)-{[(s)-{[(2r,3r,4s)-3,4-dihydroxypyrrolidin-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine
CC(C)CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	A1S	isopentyl-coenzyme a
CCCCCc1ccc(nc1)C(=O)N(Cc2ccc(cc2)c3ccc(cc3)C(=O)N4CCCCC4)C5CCN(CC5)Cc6ccccn6	A1T	5-pentyl-n-{[4'-(piperidin-1-ylcarbonyl)biphenyl-4-yl]methyl}-n-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide
Cc1cnc(O)c(C)n1	A1U	3,5-dimethylpyrazin-2-ol
NCc1scc(n1)c2scc(n2)c3nc(ccc3c4scc(n4)C(O)=O)c5scc(n5)C(O)=O	A1V	2,2'-(6-(2'-(aminomethyl)-[2,4'-bithiazol]-4-yl)pyridine-2,5-diyl)bis(thiazole-4-carboxylic acid)
ClCC(=O)N1N=C([C@@H]([C@@H]1c2ccccc2)c3ccccc3)c4ccccc4	A1W	2-chloro-1-[(4r,5r)-3,4,5-triphenyl-4,5-dihydro-1h-pyrazol-1-yl]ethan-1-one
CCOC(=O)[C@@H](O)CC(=O)N(N)CC(C)C	A1X	ethyl (2s)-2-hydroxy-4-[1-(2-methylpropyl)hydrazino]-4-oxobutanoate
Cc1cc(C)c(C#N)c(n1)N2CCOCC2	A1Y	4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile
OC(=O)CNC(=O)c1ncc(cc1O)c2cccc(Cl)c2	A1Z	vadadustat
NCCC[S](O)(=O)=O	A20	3-aminopropane-1-sulfonic acid
C[C@H](NC1=NC(=O)[C@](C)(S1)C(F)(F)F)c2ccccc2F	A21	(5s)-2-{[(1s)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5h)-one
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O[P](O)(O)=O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O	A22	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2r,3r,4r,5r)-5-(6-amino-9h-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[P@@](O)(=O)O[C@@H]34	A23	adenosine-5'-phosphate-2',3'-cyclic phosphate
OC[C@H]1O[C@H](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCN3CCOCC3)[C@H](O)[C@@H](O)[C@H]1O	A24	(3-nitro-5-(2-morpholin-4-yl-ethylaminocarbonyl)phenyl)-galactopyranoside
Clc1ccc2OCCCCCOc3cncc(NC(=O)Nc2c1)n3	A25	18-chloro-11,12,13,14-tetrahydro-1h,10h-8,4-(azeno)-9,15,1,3,6-benzodioxatriazacycloheptadecin-2-one
CC(/O)=C(C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F	A26	(2z)-2-cyano-3-hydroxy-n-[4-(trifluoromethyl)phenyl]but-2-enamide
CCCC(=O)Nc1n[nH]c2cc(c3ccc(O)cc3)c(cc12)c4ccccc4	A27	n-[6-(4-hydroxyphenyl)-5-phenyl-1h-indazol-3-yl]butanamide
CCCC(=O)Nc1n[nH]c2c(F)c(F)c(cc12)c3ccccc3	A28	n-(6,7-difluoro-5-phenyl-1h-indazol-3-yl)butanamide
OC(=O)C(=O)c1cccc(O)c1	A29	2-(3-hydroxyphenyl)-2-oxo-ethanoic acid
OC[C@]12OC[C@H](O)[C@H]1O[B-](O)(O)O2	A2B	l-xylulofuranose-1,2-borate
NC(=N)c1ccc(O)c(C=NCCN=Cc2cc(ccc2O)C(N)=N)c1	A2C	3,3'-[ethane-1,2-diylbis(nitrilomethylylidene)]bis(4-hydroxybenzenecarboximidamide)
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O	A2D	bis{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl} dihydrogen diphosphate
O=C1NC2=C(C=C1)[C@H](CCC2)NCCCCCCCCCCNc3c4CCCCc4nc5ccccc35	A2E	(5s)-5-{[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]amino}-5,6,7,8-tetrahydroquinolin-2(1h)-one
Nc1nc(F)nc2nc[nH]c12	A2F	2-fluoroadenine
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	A2G	2-acetamido-2-deoxy-alpha-d-galactopyranose
CCOc1ccc(Cl)c2[C@@H](CN)O[B-]3(O[C@@H]4[C@@H](CO[P]([O-])([O-])=O)O[C@H]([C@@H]4O3)n5cnc6c(N)ncnc56)c12	A2H	4-chloro-3-aminomethyl-7-[ethoxy]-3h-benzo[c][1,2]oxaborol-1-ol modified adenosine
Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccccc3)c2)n1	A2I	2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-n-[3-(phenoxymethyl)phenyl]ethanamide
FC(F)(F)C1=Nc2ccccc2NC1=O	A2J	3-(trifluoromethyl)quinoxalin-2(1h)-one
C[C@]12C[C@H](c3ccc(cc3)c4cccnc4)C5=C6CCC(=O)C=C6CC[C@H]5[C@@H]1C[C@@H](C=C)[C@@H]2C(=O)C7CC7	A2K	(8s,11r,13s,14s,16s,17s)-17-cyclopropylcarbonyl-16-ethenyl-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-one
COCCO[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23	A2L	3'-o-methyoxyethyl-adenosine 5'-monophosphate
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc23	A2M	2'-o-methyladenosine 5'-(dihydrogen phosphate)
CC(=O)N[C@H]1[C@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O	A2N	[(2r,3s,4r,5r)-4-(acetylamino)-3,5-dihydroxytetrahydrofuran-2-yl]methyl [(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccccc3)ccc12	A2O	n-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-phenylmethanesulfonamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(O)=O	A2P	adenosine-2'-5'-diphosphate
O=C1CCCC=C1	A2Q	cyclohex-2-en-1-one
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O[P](O)(O)=O	A2R	[(2r,3r,4r,5r)-5-(6-amino-9h-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]methyl [(2r,3s,4r,5r)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)N(C)c3ccncc3)C4CCN(CCC(C)C)CC4	A2T	n-[1-(3-methylbutyl)piperidin-4-yl]-n-{4-[methyl(pyridin-4-yl)amino]benzyl}-4-pentylbenzamide
CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	A2U	s-ethyl-coa
CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3cc(F)c(C)c(F)c3)ccc12	A2V	1-(3,5-difluoro-4-methylphenyl)-n-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
Fc1ccc(cc1)c2nn(cc2Cn3ccnc3)c4ccccc4	A2W	3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole
Cc1cc(C)nc(SCC(=O)Nc2ccc(Sc3ccccc3)cc2)n1	A2X	2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-n-(4-phenylsulfanylphenyl)ethanamide
C([NH2+]C12CC3CC(CC(C3)C1)C2)c4cc(on4)c5sccc5	A2Y	(3s,5s,7s)-n-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium
CN1C(=O)C=C(C)c2ccc3OCOc3c12	A2Z	6,9-dimethyl[1,3]dioxolo[4,5-h]quinolin-8(9h)-one
CCOc1ccc(C[C@H](N)C(O)=O)cc1	A30	o-ethyl-l-tyrosine
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCCCCCCNC(=O)[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4	A31	n-{15-oxo-19-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]-4,7,10-trioxa-14-azanonadec-1-yl}-n'-(8-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbonyl]amino}octyl)pentanediamide
OC[C@H]1O[C@H](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCCN3CCOCC3)[C@H](O)[C@@H](O)[C@H]1O	A32	(3-nitro-5-(3-morpholin-4-yl-propylaminocarbonyl)phenyl)-galactopyranoside
NC(CC(O)=O)(CC(O)=O)C(O)=O	A33	2-(carboxymethyl)-d-aspartic acid
CNc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	A34	n6-methyl deoxyadenosine 5'-monophosphate
CNc1nc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c2n1	A35	2-amino deoxyadenosine 5'-monophosphate
CCN(CC)CCN[S](=O)(=O)Cc1ccc(F)cc1	A36	n-[2-(diethylamino)ethyl]-1-(4-fluorophenyl)methanesulfonamide
Clc1ccc2oc(N[S](=O)(=O)c3cc(Cl)ccc3Cl)nc2c1	A37	2,5-dichloro-n-(5-chloro-1,3-benzoxazol-2-yl)benzenesulfonamide
Nc1ncnc2N([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)Nc12	A38	8-oxy deoxyadenosine-5'-monophosphate
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc23	A39	2'-o-methyl-adenosine 5'-monophosphate
Nc1ncnc2n(cnc12)[C@@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	A3A	2'deoxy-alpha-anomeric-adenosine-5'-phosphate
[NH3+][C@H](C=C)C([O-])=O	A3B	d-vinylglycine
CN(CCO[P](O)(=O)O[P](O)(O)=O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C	A3C	2-(methyl{2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}amino)ethyl trihydrogen diphosphate
CC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	A3D	3-acetylpyridine adenine dinucleotide
CC(C)n1cc(nn1)c2cc(cnc2N)c3ccc(CN4CCOCC4)cc3	A3E	5-[4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yl-1,2,3-triazol-4-yl)pyridin-2-amine
COc1cc(cc(OC)c1OC)c2cc(cnc2N)c3cccc(O)c3	A3F	3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol
NCC(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)n2cnc3c(N)ncnc23	A3G	3'-deoxy-3'-(glycylamino)adenosine
Cn1ccc(Nc2cc(c3cccc(C)c3)c4c([nH]cc4C#N)n2)n1	A3H	4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{h}-pyrrolo[2,3-b]pyridine-3-carbonitrile
CC[C@@H]1C[C@@]2(C)C=C(C)[C@@H](C)C[C@]23NC(=O)C(=C3O)C(=O)[C@]4(C)[C@H](C[C@H]1O)C=C[C@@H]5[C@@H](O)CCC[C@@H]45	A3I	(4s,4as,6ar,8r,9r,10as,13s,14as,18ar,18br,e)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,6a,7,8,9,10,10a,13,14,18a,18b-tetradecahydro-14a,17-(metheno)benzo[b]naphtho[2,1-h][1]azacyclododecine-16,18(1h,15h)-dione
CCc1[nH]c2c(c1)nc(c(C#N)c2N3CC[C@](C)(O)C3)C(F)(F)F	A3J	2-ethyl-7-[(3s)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1h-pyrrolo[3,2-b]pyridine-6-carbonitrile
Cc1cccc(c1)c2cc(N)nc3[nH]cc(C#N)c23	A3K	6-azanyl-4-(3-methylphenyl)-1~{h}-pyrrolo[2,3-b]pyridine-3-carbonitrile
CC(C)[C@H](N)C(=O)N1CCCC1	A3M	2-amino-3-methyl-1-pyrrolidin-1-yl-butan-1-one
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCC#C)[C@@H](O)[C@H]3O	A3N	5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine
COC(=O)[C@]1(C)CCC(=O)[C@@H](C1)C(=O)NCc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3	A3O	methyl (1r,3r)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O	A3P	adenosine-3'-5'-diphosphate
Oc1cccc(c1)c2ccnc3[nH]cc(C#N)c23	A3Q	4-(3-hydroxyphenyl)-1~{h}-pyrrolo[2,3-b]pyridine-3-carbonitrile
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H]4C[C@@H](O)CN4)[C@@H](O)[C@H]3O	A3R	 adenosine diphosphate (hydroxymethyl)pyrrolidine monoalcohol
N[C@@H](CO)C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)n2cnc3c(N)ncnc23	A3S	serine-3'-aminoadenosine
C[C@@H](O)[C@H](N)C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)n2cnc3c(N)ncnc23	A3T	3'-deoxy-3'-(l-threonylamino)adenosine
CC(=O)Nc1ccc(C[C@H](N)C(O)=O)cc1	A3U	4-acetamido-l-phenylalanine
NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1	A3V	(1r)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
Nc1cc(c(cn1)c2nc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F	A3W	5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine
COc1cc(ccc1O)\C(C)=N\NC(N)=S	A3X	n-(3-metoxy-4-hydroxy-acetophenone)thiosemicarbazone
OCCN1CCN(CC1)c2cc(c(C#N)c(n2)N3CCC[C@H](CO)C3)C(F)(F)F	A3Y	6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3s)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	A3Z	~{s}-[2-[3-[[(2~{r})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (~{e})-but-2-enethioate
CNc1nc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c2n1	A40	n2-methyl 2'-deoxyadenosine 5'-monophosphate
Cc1ccc(N[S](=O)(=O)c2ccccc2)c(c1)C(O)=O	A41	5-methyl-2-[(phenylsulfonyl)amino]benzoic acid
COc1cc(OC)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl	A42	1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea
N[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23	A43	3'-amino deoxyadenosine 5'-monophosphate
COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc23	A44	2'-o-methyoxyethyl-adenosine 5'-monophosphate
Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(O)=O	A45	3-(5-amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-benzoic acid
OC[C@H](O)c1ccc(NC(=O)c2[nH]c3ccc(Cl)cc3c2)cc1	A46	5-chloro-n-{4-[(1r)-1,2-dihydroxyethyl]phenyl}-1h-indole-2-carboxamide
CONc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	A47	n6-methoxy adenosine 5'-monophosphate
Cc1cc(C)c(B(N(CC(F)(F)F)c2ccc(O)cc2)c3c(C)cc(C)cc3C)c(C)c1	A48	4-[(dimesitylboryl)(2,2,2-trifluoroethyl)amino]phenol
C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(N)=O)C(F)(F)F	A49	n-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-n-cyclopropyl-4-[(1s)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
O=C1Nc2cc3ccccc3c4c5OCOc5cc1c24	A4A	[1,3]benzodioxolo[6,5,4-cd]benzo[f]indol-5(6h)-one
COc1ccccc1c2ccc(CN)cc2Cl	A4B	[3-chloranyl-4-(2-methoxyphenyl)phenyl]methanamine
CN(C)CCNC(=O)c1cccc2c(NCCCCCCNc3c4ccccc4nc5c(cccc35)C(=O)NCCN(C)C)c6ccccc6nc12	A4C	9,9'-(hexane-1,6-diyldiimino)bis{n-[2-(dimethylamino)ethyl]acridine-4-carboxamide}
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CS)[C@@H](O)[C@H]3O	A4D	5'-thioadenosine
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[C@H](C[NH2+]1)CN5CCOC[C@H]5C	A4E	1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{h}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{r},5~{r})-5-methyl-2-[[(3~{r})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone
Nc1ccc(c(c1)C(O)=O)C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24	A4F	5-amino-2-(6-hydroxy-3-oxo-3h-xanthen-9-yl)benzoic acid
Cc1c[nH]c2ncnc(N3CCC[C@@H](CO)C3)c12	A4G	[(3r)-1-(5-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
CC1=CC(=O)CC(C)(C)[C@@]1(O)\C=C\C(=C/C(O)=O)C2CC2	A4H	(2~{z},4~{e})-3-cyclopropyl-5-[(1~{s})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoic acid
CO[C@@H]1C[C@@H](CC[C@H]1OC(=O)C(C)(CO)CO)C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC	A4I	(1r,2r,4s)-4-{(2r)-2-[(3s,6r,7e,9r,10r,12r,14s,15e,17e,19e,21s,23s,26r,27r,30s,34as)-9,27-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3h-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontin-3-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
C[C@]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H](O)[C@@H](O)C3	A4J	6-[(3s,4s)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3s)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CC1=CC(=O)CC(C)(C)[C@@]1(O)C#C\C(=C/C(O)=O)C(F)(F)F	A4K	(~{e})-3-(trifluoromethyl)-5-[(1~{s})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-4-ynoic acid
COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[C@@H](NC(C)=O)C(=O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CCCCN)NNC(CCCCN)C=O)c2c1	A4L	9-[(5-(acetylamino)-6-{[(1s,4r)-8-amino-4-[((2r)-6-amino-2-{2-[(1s)-5-amino-1-formylpentyl]hydrazino}hexanoyl)amino]-1-(4-aminobutyl)-2,3-dioxooctyl]amino}-6-oxohexyl)amino]-6-chloro-2-methoxyacridinium
Cn1nc(cc1CN2CCN(CC2)C3CCCCCC3)C(=O)N4CC(C4)n5cnc6c(N)nc(C)nc56	A4M	[3-(6-amino-2-methyl-9h-purin-9-yl)azetidin-1-yl]{5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-1h-pyrazol-3-yl}methanone
Cc1ccccc1c2ccc(CN)cc2Cl	A4N	[3-chloranyl-4-(2-methylphenyl)phenyl]methanamine
NC(=S)N/N=C/c1ccc(O)cc1O	A4O	n-(2,4-dihydroxybenzylidene)-thiosemicarbazone
NC1=NC2=C(N=C(CN2)CO[P@@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(=O)N1	A4P	6-(adenosine tetraphosphate-methyl)-7,8-dihydropterin
CCc1ccccc1c2ccc(CN)cc2Cl	A4Q	[3-chloranyl-4-(2-ethylphenyl)phenyl]methanamine
CC(C)c1nnc(C)n1[C@H]2C[C@@H]3CC[C@H](C2)N3CC[C@H](NC(=O)C4CCCC4)c5sccc5	A4R	n-[(1s)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4h-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide
CC(\CC\C=C(C)\CNc1ccccc1)=C/CO[P](O)(=O)O[P](O)(O)=O	A4S	(2e,6e)-3,7-dimethyl-8-(phenylamino)octa-2,6-dien-1-yl trihydrogen diphosphate
NCc1ccc(c(Cl)c1)c2ccccc2F	A4T	[3-chloranyl-4-(2-fluorophenyl)phenyl]methanamine
CN1CCN(CC1)Cc2cc(NC(=O)c3cc4OCCCCCCCNC(=O)c5ccc6ncc(C#Cc(c4)c3C)n6n5)cc(c2)C7CC7	A4U	n-(3-cyclopropyl-5-((4-methylpiperazin-1-yl)methyl)phenyl)-4^6-methyl-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide
Nc1nc[n+](Cc2ccccc2)c3[nH]cnc13	A4V	3-benzyladenine
Fc1c(Cl)cccc1NC(=O)CCS	A4W	~{n}-(3-chloranyl-2-fluoranyl-phenyl)-3-sulfanyl-propanamide
CC(C)c1nnc(C)n1[C@@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5cscc5	A4X	4,4-difluoro-n-[(1s)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4h-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide
C[C@H]1[C@@H](CCO[P](O)(=O)O[P](O)(O)=O)S[C@]2(Nc3nc(C)ncc3CN12)[C@@](C)(O)[C@](C)(O)C(O)=O	A4Y	(2s,3s)-2,3-dihydroxy-3-[(7s,8r,9as)-8-(2-{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2,7-dimethyl-5,7,8,10-tetrahydro-9ah-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-9a-yl]-2-methylbutanoic acid
CCCCOc1ccc(CC(=O)NO)cc1	A4Z	2-(4-butoxyphenyl)-n-hydroxyacetamide
CCCCCc1ccc(cc1CCc2ccccn2)c3ccc(cc3)[S](=O)(=O)CCO	A50	2-({4'-pentyl-3'-[2-(pyridin-2-yl)ethyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
O=C1OCC\C1=C/Nc2ccccc2	A51	(3e)-3-[(phenylamino)methylidene]dihydrofuran-2(3h)-one
CCOc1cccc2[C@@H](CN)O[B-]3(O[C@@H]4[C@@H](CO[P]([O-])([O-])=O)O[C@H]([C@@H]4O3)n5cnc6c(N)ncnc56)c12	A52	3-aminomethyl-7-(ethoxy)-3h-benzo[c][1,2]oxaborol-1-ol modified adenosine
N[C@H](COc1cncc(c1)c2ccc3NC(=O)\C(=C/c4[nH]ccc4)c3c2)Cc5c[nH]c6ccccc56	A53	5-{5-[(s)-2-amino-3-(1h-indol-3-yl)-propoxyl]-pyridin-3-yl}-3-[1-(1h-pyrrol-2-yl)-meth-(z)-ylidene]-1,3-dihydro-indol-2-one
NCC[C@@H](Oc1cc(Cl)ccc1C#N)c2ccccc2	A54	2-[(1r)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile
NC1=N[C@H](CCNC(=O)c2cocc2)Nc3c(F)ccc(F)c13	A55	n-[2-(4-amino-5,8-difluoro-1,2-dihydroquinazolin-2-yl)ethyl]-3-furamide
Nc1nc(N)nc(n1)c2cc3ccccc3cc2Br	A56	6-(3-bromo-2-naphthyl)-1,3,5-triazine-2,4-diamine
CC(C)c1cc(C)cc(C(C)C)[n+]1CCc2[nH]cnc2	A57	1-[2-(1h-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium
C[C@@H]1CC[C@@H](CC1)NCc2ccc3c(Cc4c3[nH]nc4c5ccc(cc5)C(O)=O)c2	A58	4-(6-{[(4-methylcyclohexyl)amino]methyl}-1,4-dihydroindeno[1,2-c]pyrazol-3-yl)benzoic acid
CCCCCc1ccc(cc1\C=C/c2ccccn2)c3ccc(cc3)[S](=O)(=O)CCO	A59	2-({4'-pentyl-3'-[(z)-2-(pyridin-2-yl)ethenyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	A5A	'5'-o-(n-(l-alanyl)-sulfamoyl)adenosine
COc1cccc(F)c1C2=NCc3cnc(Nc4ccc(C(O)=O)c(OC)c4)nc3c5ccc(Cl)cc25	A5B	alisertib 
OC[C@H](O)[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O	A5C	alpha-l-talofuranose
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSSCc4ccccc4)[C@@H](O)[C@H]3O	A5D	(2r,3r,4s,5s)-2-(6-amino-9h-purin-9-yl)-5-[(benzyldisulfanyl)methyl]tetrahydrofuran-3,4-diol
O=C1CCC(=NN1)c2sccc2	A5E	3-thiophen-2-yl-4,5-dihydro-1~{h}-pyridazin-6-one
CC(C)(N)[C@H](NC(=O)c1ccc(cc1)C#CC#C[C@@H]2C[C@H]2CO)C(=O)NO	A5F	n-[(2s)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1r,2r)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide
CC1(N)CCN(CC1)c2sc3ncc(n3n2)c4ccc(F)cc4F	A5G	1-[(4s)-5-(2,4-difluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methylpiperidin-4-amine
Clc1ccc(cc1)C2=CSC3=NCCN23	A5H	3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
COc1cc(\C=N\NC(N)=S)cc(OC)c1O	A5I	n-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone
Nc1nc(O)c(cc1[N+]([O-])=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2	A5J	(1r)-1-[6-amino-5-(dihydroxyamino)-2-hydroxypyridin-3-yl]-1,4-anhydro-2-deoxy-5-o-[(s)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-d-erythro-pentitol
FC(F)(F)c1cnc(N2CCCNCC2)c(Cl)c1	A5K	1-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F	A5L	9-(2-deoxy-2-fluoro-5-o-phosphono-beta-d-arabinofuranosyl)-9h-purin-6-amine
N[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N	A5M	2'-amine-cytidine-5'-monophosphate
N[C@@H](CC(=N)OC(O)=O)C(O)=O	A5N	o-carboxy-4-imino-l-homoserine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3O	A5O	adenine arabinose-5'-phosphate
OC[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	A5P	arabinose-5-phosphate
Nc1snnc1c2ccc(cc2)C(F)(F)F	A5Q	4-[4-(trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine
N[C@@H](CCCNC(N)=[NH2+])C(=O)CCCCC(O)=O	A5R	amino{[(4s)-4-amino-9-carboxy-5-oxononyl]amino}methaniminium
CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	A5S	~{s}-[2-[3-[[(2~{r})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylidenebutanethioate
Fc1ccc(F)c(OCCCc2ccc(cc2)C3=C([C@H]4CNC[C@@H](C3)N4)C(=O)N(Cc5cccc(Cl)c5Cl)C6CC6)c1Cl	A5T	(1r,5s)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-n-cyclopropyl-n-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
COC(=O)[C@@H](N)C(C)(C)NC(=O)OC(C)(C)C	A5U	methyl (2s)-2-azanyl-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
NCC[C@H](O)c1cccc(OCC2CCCCC2)c1	A5V	(1s)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
COc1ccccc1C2CCN(CC2)C(=O)C3CCC3	A5W	cyclobutyl-[4-(2-methoxyphenyl)piperidin-1-yl]methanone
Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@](C)(O)[PH](O)=O)c(N)n1	A5X	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1s)-1-hydroxy-1-[(r)-hydroxy(oxo)-lambda~5~-phosphanyl]ethyl}-5-(2-{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
Fc1cccc(CSC2=Nc3nn(cc3C(=O)N2c4ccccc4)C5COC5)c1	A5Y	6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
Cc1onc(c1CO)c2c(Cl)cccc2Cl	A5Z	[3-[2,6-bis(chloranyl)phenyl]-5-methyl-1,2-oxazol-4-yl]methanol
CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4	A60	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(1s,2r)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate
CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5ncsc5c4	A61	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(1s,2r)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate
OC[C@H]1CN(C[C@@H]1c2ccc(Cl)cc2)C(=O)C[C@H](O)Cc3ccc(Cl)cc3	A62	(3r)-4-(4-chlorophenyl)-1-[(3s,4r)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one
COc1ccc(cc1)C2=CC(=O)c3ccccc3O2	A63	2-(4-methoxyphenyl)-4h-chromen-4-one
CC(C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2	A64	4'-isopropylflavone
CSc1snc(SC)c1CO	A65	[3,5-bis(methylsulfanyl)-1,2-thiazol-4-yl]methanol
NCCCC[C@@H](N(CCN)C(=O)Cn1cnc2c(N)ncnc12)C(O)=O	A66	n-(3,7-diaminopurin-6-ylacetyl)-l-lysine
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)[S](=O)(=O)c2ccc(OC)cc2	A68	n~2~-acetyl-n-[(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-l-isoleucinamide
O[C@H](CN(CCCc1ccccc1)[S](=O)(=O)c2ccc3ncsc3c2)[C@H](Cc4ccccc4)NC(=O)c5cccc(O)c5	A69	n-{(2s,3r)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide
Nc1ncnc2n(cnc12)[C@@H]3CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	A6A	2-(6-amino-9h-purin-9-yl)-1,5-anhydro-2-deoxy-6-o-phosphono-d-altritol
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCCNC(=O)[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4	A6B	(3s,5s,7s)-n-[6-({5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexyl]tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
NC1=NC(=O)N(C=C1)[C@@H]2CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	A6C	2-(4-amino-2-oxopyrimidin-1(2h)-yl)-1,5-anhydro-2-deoxy-6-o-phosphono-d-altritol
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSSCc4cccc(c4)[N+]([O-])=O)[C@@H](O)[C@H]3O	A6D	(2r,3r,4s,5s)-2-(6-amino-9h-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]methyl}tetrahydrofuran-3,4-diol
Fc1ccc(OCCC(=O)N2CCSCC2)cc1	A6E	3-(4-fluoranylphenoxy)-1-thiomorpholin-4-yl-propan-1-one
COC(=O)N1CCC[C@H](N[S](C)(=O)=O)[C@@H]1CO[C@@H]2CC[C@@H](CC2)c3ccccc3	A6F	methyl (2r,3s)-3-[(methanesulfonyl)amino]-2-({[(1s,4s)-4-phenylcyclohexyl]oxy}methyl)piperidine-1-carboxylate
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	A6G	2-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-1,5-anhydro-2-deoxy-6-o-phosphono-d-altritol
Nc1ccc(Oc2c(Cl)cccc2Cl)nc1	A6H	6-[2,6-bis(chloranyl)phenoxy]pyridin-3-amine
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc2ccc(cc2)C(=O)NO	A6I	n-[(benzyloxy)carbonyl]-l-leucyl-n-{[4-(hydroxycarbamoyl)phenyl]methyl}-l-alaninamide
COc1c(F)c(F)c(C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4c(F)c(F)c(OC)c(F)c4F)[C@H]3O[S](O)(=O)=O)[C@@H]2O)c(F)c1F	A6J	(3-deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-b-d-galactopyranosyl)-(3-deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-2-o-sulfo-b-d-galactopyranosyl)-sulfide
N[C@@H](CC(=O)N1C[C@H](CO)[C@H](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3	A6K	(3r)-3-azanyl-4-(4-chlorophenyl)-1-[(3s,4r)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)CO	A6L	2,3-dihydroxypropyl (9z)-octadec-9-enoate
N[C@@H](CC(=O)N1C[C@@H](CO)[C@@H](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3	A6M	(3r)-3-amino-4-(4-chlorophenyl)-1-[(3r,4s)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
N[S](O)(O)c1ccc(OCc2cn(nn2)c3ccccc3)cc1	A6N	4-[[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenoxy]methyl]-1-phenyl-1,2,3-triazole
CC[C@@]1(C/C=C/2CCCc3cc(OC)ccc/23)[C@@H](O)CCC1=O	A6O	(2r,3s)-2-ethyl-2-[(2e)-2-(6-methoxy-3,4-dihydro-2h-naphthalen-1-ylidene)ethyl]-3-oxidanyl-cyclopentan-1-one
O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)[C@H]1O	A6P	6-o-phosphono-alpha-d-allopyranose
CCNC(=S)N/N=C/c1ccc(O)c(O)c1	A6Q	n-(3,4-dihydroxybenzylidene)-thiosemicarbazone
CC1=N[Pt]2N=C(C)O[As]2(O)(O)O1	A6R	arsenoplatin-1
COc1cccc(c1)c2cc(ccn2)n3cc(CNCC4CCCCC4)c5ccc(F)cc35	A6S	1-cyclohexyl-n-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1h-indol-3-yl}methyl)methanamine
Fc1ccc(F)c(OCCCc2ccc(cc2)C3=C([C@@H]4CNC[C@H](C3)N4)C(=O)N(Cc5cccc(Cl)c5Cl)C6CC6)c1Cl	A6T	(1s,5r)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-n-cyclopropyl-n-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
O[C@H]1[C@@H](O)[C@@H](CO[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O	A6U	1,5-anhydro-2-deoxy-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-6-o-phosphono-d-altritol
CC1=C(COc2cccc(c2)[C@H](O)CCN)C(C)(C)CCC1	A6V	(1r)-3-amino-1-{3-[(2,6,6-trimethylcyclohex-1-en-1-yl)methoxy]phenyl}propan-1-ol
COC(=O)c1sc(cc1N)c2sccc2	A6W	methyl 3-azanyl-5-thiophen-2-yl-thiophene-2-carboxylate
Cc1cn(cn1)c2cc(NC(=O)c3cc4OCCCCNC(=O)CCNC5=Nn6c(C=C5)ncc6C#Cc(c4)c3C)cc(c2)C(F)(F)F	A6X	4^6-methyl-n-(3-(4-methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-11-oxo-5-oxa-10,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide
Cc1ccc(C)c(Cn2c3ccccc3nc2[C@@H](O)c4ccncc4)c1	A6Y	(s)-{1-[(2,5-dimethylphenyl)methyl]-1h-benzimidazol-2-yl}(pyridin-4-yl)methanol
Clc1cccc(c1)N2CC[NH+](CC2)CC#N	A6Z	2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile
CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N2CCN([C@H](Cc3ccccc3)C2=O)C(=O)N4CCN(C)CC4)C(C)C	A70	n-ethyl-n-[(4-methylpiperazin-1-yl)carbonyl]-d-phenylalanyl-n-[(1s,2s,4r)-4-(butylcarbamoyl)-1-(cyclohexylmethyl)-2-hyd roxy-5-methylhexyl]-l-norleucinamide
N.N.N.[Pt].NCCCCCCN	A71	(6-aminohexylamine)(triammine) platinum(ii) complex
N.N.[Pt].CCCCCCN.CCCCCCN	A72	trans-bis(hexylamine)-(diammine) platinum(ii) complex
Brc1ccc(cc1)C2=CC(=O)c3ccccc3O2	A73	2-(4-bromophenyl)-4h-chromen-4-one
COc1cc2nc(N[S](=O)(=O)c3cc(Cl)ccc3Cl)oc2c(c1)c4ccc(OC)nc4	A74	2,5-dichloro-n-[5-methoxy-7-(6-methoxypyridin-3-yl)-1,3-benzoxazol-2-yl]benzenesulfonamide
OC(=O)c1c2CCCCc2ccc1N[S](=O)(=O)c3ccccc3	A75	2-[(phenylsulfonyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4ccccn4)C(C)C	A76	n-{1-benzyl-(2r,3r)-2,3-dihydroxy-4-[3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyrylamino]-5-phenyl-pentyl}-3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyramide
CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4ccccn4)C(C)C	A77	n-{1-benzyl-(2r,3s)-2,3-dihydroxy-4-[3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyrylamino]-5-phenyl-pentyl}-3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyramide
CC(C)[C@H](NC(=O)N(C)Cc1cccc[nH+]1)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)N(C)Cc3cccc[nH+]3)C(C)C)Cc4ccccc4	A78	n-{1-benzyl-3-hydroxy-4-[3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyrylamino]-5-phenyl-pentyl}-3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyramide
CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4ccccn4)C(C)C	A79	n-{1-benzyl-(2s,3s)-2,3-dihydroxy-4-[3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyrylamino]-5-phenyl-pentyl}-3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyramide
Cn1cc(cn1)c2ccc3nc([C@H](O)c4ccncc4)n(Cc5cc(C)ccc5C)c3c2	A7A	(r)-{1-[(2,5-dimethylphenyl)methyl]-6-(1-methyl-1h-pyrazol-4-yl)-1h-benzimidazol-2-yl}(pyridin-4-yl)methanol
COc1cccc2C(=CC(=O)Nc12)C	A7B	8-methoxy-4-methylquinolin-2(1h)-one
Nc1ncnc2n(nc(c3cn(nn3)c4ccc(Br)cc4)c12)[C@@H]5O[C@H](CO[PH](O)(O)O)[C@@H](O)[C@H]5O	A7C	3-[1-(4-bromophenyl)-1h-1,2,3-triazol-4-yl]-1-[5-o-(trihydroxy-lambda~5~-phosphanyl)-beta-d-ribofuranosyl]-1h-pyrazolo[3,4-d]pyrimidin-4-amine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@@H](O)CO)[C@@H](O)[C@H]3O	A7D	5'-s-[(3r)-3,4-dihydroxybutyl]-5'-thioadenosine
Nc1ncnc2n(nc(C#C)c12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	A7E	3-ethynyl-1-(5-o-phosphono-beta-d-ribofuranosyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
O=C1NC(=O)c2c1c3c([nH]c4ccccc34)c5[nH]c6ccccc6c25	A7F	arcyriaflavin a
Cc1nc2ccc(cc2n1Cc3ccccc3OC(F)F)c4ccc(nc4)N5CCNCC5	A7G	1-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1h-benzimidazole
CCOc1ccc2nc(C)sc2c1	A7H	6-ethoxy-2-methyl-1,3-benzothiazole
CC(C)N1CCC(CC1)N[S](=O)(=O)CCNC(=O)c2sc(Cl)cc2	A7I	5-chloro-thiophene-2-carboxylic acid [2-(1--isopropyl-piperidin-4-ylsulfamoyl)-ethyl]-amide
[NH3+]Cc1ccccc1N2CCC(CO)CC2	A7K	[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylazanium
CCNC(=S)N/N=C/c1cc(O)ccc1O	A7L	n-(2,5-dihydroxybenzylidene)-thiosemicarbazone
Cc1ccc(C)c(Cn2c(CO)nc3ccccc23)c1	A7M	{1-[(2,5-dimethylphenyl)methyl]-1h-benzimidazol-2-yl}methanol
CCOc1ccc(cc1)[C@@H](C)N	A7N	(1~{r})-1-(4-ethoxyphenyl)ethanamine
COc1cc(ccc1OCc2ccc(cc2)C3CC3)C4CN(C4)C(=O)c5cc(COC[C@@H](O)CO)ccn5	A7O	(3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2s)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone
OCc1ccc(Oc2ccccc2)nc1	A7Q	(6-phenoxypyridin-3-yl)methanol
NC(=O)c1ccc[n+](c1)[C@H]2O[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H]3O[C@@H]([C@H](O)[C@@H]3O)N4C=CC(=NC4=O)N)[C@@H](O)[C@H]2O	A7R	[[(2s,3s,4r,5s)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2s,3s,4r,5s)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(F)c3)ccc12	A7S	1-(3-fluoro-4-methylphenyl)-n-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
Cc1cc(Cl)c(OCCOc2ccc(cc2)C3=C([C@H]4CNC[C@@H](C3)N4)C(=O)N(Cc5cccc(C)c5C)C6CC6)c(Cl)c1	A7T	(1r,5s)-n-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-n-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CCCCCCCCCCC\C(Cl)=C\C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	A7V	n-{2-[(2z)-3-chlorotetradec-2-enamido]ethyl}-n~3~-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Nc1cccc2cc(O)cnc12	A7W	8-amino-3-quinolinol
CN1C(=O)/C(=C/c2ccc(cc2)C(O)=O)c3ccc(N)cc13	A7X	4-[(e)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid
COc1cccc(c1)c2cc(C(=O)N(C)[C@@H]3CCN(C3)Cc4ccc(Cl)cc4)c5ccccc5n2	A7Y	n-{(3r)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-n-methylquinoline-4-carboxamide
COc1cccc(c1)c2ncn(CC#C)c2c3ccc(O[S](F)(=O)=O)cc3	A7Z	4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1h-imidazol-5-yl]phenyl sulfurofluoridate
CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12	A80	4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid
[O-][N+](=O)c1c([nH]nc1C2=CN3NC(=O)C(=C3N=C2)Br)C4=CN5NC(=O)C(=C5N=C4)Br	A81	6,6'-(4-nitro-1h-pyrazole-3,5-diyl)bis(3-bromopyrazolo[1,5-a]pyrimidin-2(1h)-one)
C[C@@H](Nc1ccccc1C(O)=O)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C	A82	2-[[(1r)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n3cc(CNC(=O)c4ccc(CNC(=O)OC(C)(C)C)cc4)nn3	A83	tert-butyl 4-[({[1-((1s,2r)-1-benzyl-2-hydroxy-3-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}propyl)-1h-1,2,3-triazol-4-yl]methyl}amino)carbonyl]benzylcarbamate
CN(C)C\C=C/c1cc(F)ccc1[S](=O)(=O)Nc2ccc3CCCCc3c2C(O)=O	A84	2-[({2-[(1z)-3-(dimethylamino)prop-1-enyl]-4-fluorophenyl}sulfonyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc2ccccc2)C(O)(O)C(F)(F)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4ccccn4)C(C)C	A85	n-{1-benzyl-2,2-difluoro-3,3-dihydroxy-4-[3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyrylamino]-5-phenyl-pentyl}-3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyramide
CC(=O)O[C@H]1CC(C)(C)[C](=[C@@]=[CH]C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1	A86	(3s,3's,5r,5'r,6s,6'r,8'r)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'-yl acetate
CCCCN(CCC1CCCCCC1)CCc2c[nH]c3cc(O)ccc23	A87	3-[2-[butyl(2-cycloheptylethyl)amino]ethyl]-1~{h}-indol-6-ol
COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc4ccccc4)N(Cc5ccc(O)c(OC)c5)C2=O)ccc1O	A88	(5r,6r)-2,4-bis-(4-hydroxy-3-methoxybenzyl)-1,5-dibenzyl-3-oxo-6-hydroxy-1,2,4-triazacycloheptane
Cc1cc(ccc1Br)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)C(=O)N[C@@H](CCCNC(=O)c3cccc(I)c3)C(N)=O	A89	n-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-l-phenylalanyl-n~5~-(3-iodobenzoyl)-l-ornithinamide
COc1cc2[se]c(cc2cc1OCCCOc3cc4cc([se]c4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O	A8A	4-[6-methoxy-5-[3-[[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzoselenophen-5-yl]oxy]propoxy]-1-benzoselenophen-2-yl]-4-oxidanylidene-butanoic acid
C(CCCCNc1c2CCCCc2nc3ccccc13)CCCNc4ccnc5ccccc45	A8B	n-quinolin-4-yl-n'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
CSCCC(O)=O	A8C	3-(methylsulfanyl)propanoic acid
COc1ccc2[nH]c(cc2c1)C(=O)N[S](C)(=O)=O	A8D	5-methoxy-n-(methylsulfonyl)-1h-indole-2-carboxamide
N[C@@H](CC(Br)=C)C(O)=O	A8E	(2s)-2-amino-4-bromopent-4-enoic acid
Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCCCC3	A8F	1-[1-(4-chlorophenyl)-2,5-dimethyl-1h-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one
OC(=O)[C@@H]1CCO1	A8G	(2s)-oxetane-2-carboxylic acid
O=C1NC(=O)[C@@H]2C[C@H](CC[C@H]12)c3ccccc3	A8H	(3~{a}~{r},5~{s},7~{a}~{s})-5-phenyl-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione
OC(=O)c1cccc(c1)C(=O)c2ccccc2	A8I	3-benzoylbenzoic acid
CC(=O)c1cccc(c1)C(=O)OC(C)(C)C	A8J	tert-butyl 3-ethanoylbenzoate
Oc1ccc(Sc2ccc(O)cc2)cc1	A8K	4-(4-hydroxyphenyl)sulfanylphenol
Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCC(O)CC3	A8L	1-[1-(4-chlorophenyl)-2,5-dimethyl-1h-pyrrol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one
CN(CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)ncnc23	A8M	5'-[(3-aminopropyl)(methyl)amino]-5'-deoxy-8-methyladenosine
[NH3+]CCCCCCCCNc1c2CCCCc2[nH+]c3ccccc13	A8N	n-9-(1',2',3',4'-tetrahydroacridinyl)-1,8-diaminooctane
Cc1cc(c(C)n1c2ccc(cc2)C#N)C(=O)CN3CCC(O)CC3	A8O	4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1h-pyrrol-1-yl}benzonitrile
CCCCCCCCNc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4[NH2+]C[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O	A8P	8-n-octylamino-adenosine diphosphate hydroxypyrrolidinediol
CC(C)c1ccccc1c2ccc(C[NH3+])cc2Cl	A8Q	[3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium
C[C@H](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[C@@H](C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C	A8R	(2s)-2-{5-[(5-{[(1s)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1h-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid
CC(/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)=C/C(O)=O	A8S	(2z,4e)-5-[(1s)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CC(C)(O)c1ccc(nc1)N2CCN(CC2)c3nnc(Cc4ccccc4)c5ccccc35	A8T	2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propan-2-ol
CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c2ccc3ccc(nc3c2)c4ccc(cc4)C5(N)CC5	A8U	propyl (2~{r})-4-[2-[4-(1-azanylcyclopropyl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate
OCC[C@H](O)c1cccc(OCC2CCCCC2)c1	A8V	(1s)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O	A8W	pregnenolone sulfate
OC(=O)CCn1c2CC[C@H](Cc2c3ccccc13)N[S](=O)(=O)c4ccc(F)cc4	A8X	3-[(3r)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@@]4(C)CC[C@H]23	A8Z	tetrahydrodeoxycorticosterone
OC(=O)Cc1ccc(CCN[S](=O)(=O)c2ccc(Cl)cc2)cc1	A90	2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]ethanoic acid
Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O	A91	3-({2-[(2-amino-6-methylpyrimidin-4-yl)ethynyl]benzyl}amino)-1,3-oxazol-2(3h)-one
NC(=O)c1cccc2nc([nH]c12)c3ccc(cc3F)[C@@H]4CCCCN4	A92	2-{2-fluoro-4-[(2s)-piperidin-2-yl]phenyl}-1h-benzimidazole-7-carboxamide
Cc1cc(/C=C/c2cccc(c2)C(=O)Oc3ccc(F)cc3)cc(C)c1O	A93	4-fluorophenyl 3-[(e)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate
Cc1cc(CN[S](=O)(=O)c2cccc(N\C=C3/CCOC3=O)c2)nc(N)n1	A94	n-[(2-amino-6-methylpyrimidin-4-yl)methyl]-3-{[(e)-(2-oxodihydrofuran-3(2h)-ylidene)methyl]amino}benzenesulfonamide
COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4occc4)cc3	A95	n-(4-(((4-(4-methoxyphenyl)oxan-4-yl)methyl)carbamoyl)phenyl)furan-2-carboxamide
FC(F)(F)c1cccc(Nc2noc3c2ccc(Cl)c3C(=O)Nc4cncnc4)c1	A96	6-chloro-n-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide
CCCC1=C(CNC(=O)c2cc(cc3n(ncc23)C(C)C)c4ccnc(c4)N5CCN(C)CC5)C(=O)NC(=C1)C	A97	n-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-(propan-2-yl)-1h-indazole-4-carboxamide
CCSc1sc(NC(=O)OC)nn1	A98	methyl ~{n}-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamate
C[C@H](O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4ccccc4[N+]([O-])=O	A99	5'-o-[(s)-hydroxy{[(r)-hydroxy({(s)-hydroxy[(1s)-1-(2-nitrophenyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}phosphoryl]adenosine
NNC(=O)c1oc(cc1)c2ccc(Cl)cc2	A9B	5-(4-chlorophenyl)furan-2-carbohydrazide
CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(CO[C@H]4CCC[C@H]4NC(=O)\C(=C\C(C)(C)C)C#N)c3	A9C	n-{[3-({[(1s,2r)-2-{[(2e)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide
N[C@@H](COC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(O)=O)C(O)=O	A9D	(2s)-2-amino-2-carboxyethyl 1-carboxy-l-prolyl-l-prolinate
CCc1ccc(OCC(=O)N2CCCCC2)cc1	A9E	2-(4-ethylphenoxy)-1-piperidin-1-yl-ethanone
CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(CO[C@@H]4CCC[C@@H]4NC(=O)\C(=C\C(C)(C)C)C#N)c3	A9F	n-{[3-({[(1r,2s)-2-{[(2e)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CC[C@H](C)n1cc(C)c2c1cc(cc2C(=O)NCC3=C(C)C=C(C)NC3=O)c4ccc(nc4)N5CCNCC5	A9G	1-[(2s)-butan-2-yl]-n-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1h-indole-4-carboxamide
CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC1	A9H	abietic acid
Fc1ccc(NC(=O)C2(CC2)C(=O)Nc3cc(F)c(Oc4ccnc(NC(=O)C5CC5)c4)cc3F)cc1	A9I	altiratinib
F[P](F)(F)(F)(F)F	A9J	hexafluorophosphate anion
NCc1ccc(c(Cl)c1)c2ccccc2O	A9K	2-[4-(aminomethyl)-2-chloranyl-phenyl]phenol
CCOc1cc(ccc1OC)[C@@H](C[S](C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O	A9L	n-{2-[(1s)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1h-isoindol-4-yl}acetamide
CCCCCCCCCCCCCCCCCCCC(=O)NCCO	A9M	n-(2-hydroxyethyl)icosanamide
Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3C=C3	A9N	n-cycloprop-2-en-1-yl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-benzenesulfonamide
CCc1onc(C)c1c2ccccc2	A9O	5-ethyl-3-methyl-4-phenyl-1,2-oxazole
Cc1onc(C)c1c2ccccc2	A9P	3,5 dimethyl-4-phenyl-1,2-oxazole
COc1ccc(OC)c(CN2Cc3cc(OC)c(O[S](N)(=O)=O)cc3NC2=O)c1	A9Q	3-(2,5-dimethoxybenzyl)-7-sulfamoyloxy-6-methoxy-3,4-dihydroquinazolin-2(1h)-one
COc1cc2ncc(n2cc1c3cnn(C)c3)c4ccccn4	A9R	7-methoxy-6-(1-methyl-1h-pyrazol-4-yl)-3-(pyridin-2-yl)imidazo[1,2-a]pyridine
CC(/C=C/[C@]1(O)C(=CC(=O)CC1(C)C)C)=C/C(O)=O	A9S	(2z,4e)-5-[(1r)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
NC(=O)c1ccc2[nH]c(nc2c1)c3ccc(OCC4CCN(CC4)Cc5ccc(Cl)cc5)cc3	A9T	2-(4-{[1-(4-chlorobenzyl)piperidin-4-yl]methoxy}phenyl)-1h-benzimidazole-5-carboxamide
NC(=O)c1ccc2nc([nH]c2c1)c3ccc(OCC4CCN(CC4)Cc5ccccc5)cc3	A9U	2-{4-[(1-benzylpiperidin-4-yl)methoxy]phenyl}-1h-benzimidazole-6-carboxamide
OCC[C@@H](O)c1cccc(OCC2CCCCC2)c1	A9V	(1r)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol
Cc1ccc(O)c(c1)c2ccc(C[NH3+])cc2Cl	A9W	[3-chloranyl-4-(5-methyl-2-oxidanyl-phenyl)phenyl]methylazanium
CC[C@H](CC(=O)c1[se]c2cc(OC)c(OC)cc2c1)C(O)=O	A9X	(2r)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxidanylidene-butanoic acid
Cc1nn(c(O)c1[C@@H]2OC(=O)c3ccccc23)c4[nH]c5ccccc5n4	A9Y	(3r)-3-[1-(1h-benzimidazol-2-yl)-5-hydroxy-3-methyl-1h-pyrazol-4-yl]-2-benzofuran-1(3h)-one
CCc1cn(nn1)[C@@H]2[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]2n3cnc4c(N)ncnc34	A9Z	2'-deoxy-2'-(4-ethyl-1h-1,2,3-triazol-1-yl)adenosine 5'-(dihydrogen phosphate)
Nc1c2ccccc2[nH+]c3ccccc13	AA	9-aminoacridine
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5ccnc(c5)N6CCOCC6)ccc4C	AA0	n-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]phenyl]-2-morpholin-4-yl-pyridine-4-carboxamide
CCOC(=O)CCC(=O)N(N)CC(O)=O	AA1	[1-(4-ethoxy-4-oxobutanoyl)hydrazino]acetic acid
CC(C)(N)c1ccc(cc1)c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2Cl	AA2	4-aryl-2-phenylamino pyrimidine
CC[C@@H](N)C(O)=O	AA3	2-aminobutyric acid
N[C@@H](CCCO)C(O)=O	AA4	2-amino-5-hydroxypentanoic acid
CSCC[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	AA5	n-[(3-hydroxy-2-methyl-5-{[(trihydroxyphosphoranyl)oxy]methyl}pyridin-4-yl)methylene]methionine
CN[C@@H](Cc1cc(O)c(O)cc1NCO)C(O)=O	AA6	3-[4,5-dihydroxy-2-2-(2-hydroxyethylamino)-phenyl]-2-methylamino-propionic acid
C(CCCNc1c2CCCCc2nc3ccccc13)CCCNc4c5CCCCc5nc6ccccc46	AA7	n,n'-di-1,2,3,4-tetrahydroacridin-9-ylheptane-1,7-diamine
C[C@H](C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(/C)=C/C(O)=O)\C=C(C)/C=C/[C@H](O)CCCC(O)=O	AA8	anguinomycin a, bound form
CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3)N(c4ccccc4)[S](C)(=O)=O	AA9	n-((1s,2r)-3-(((1s)-2-(cyclohexylamino)-1--methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide
CC(=O)c1ccc(C)cc1N[C@H](C(N)=O)c2c(Br)cccc2Br	AAA	(2-acetyl-5-methylanilino)(2,6-dibromophenyl)acetamide
O[C@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)O1	AAB	2'-deoxy-ribofuranose-5'-monophosphate
CC(=O)NCC(O)=O	AAC	acetylamino-acetic acid
C[S+](CCON)C[C@@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	AAD	(2-aminooxy-ethyl)-[5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl]-methyl-sulfonium
CC(=O)CC(O)=O	AAE	acetoacetic acid
COC(=O)c1ccc(NC(=O)NC[C@H]2CC[C@H](N2)C(=O)N3CCC[C@H]3CN)cc1	AAF	methyl 4-{[({[(2r,5s)-5-{[(2s)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methyl}amino)carbonyl]amino}benzoate
CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O	AAG	n-alpha-l-acetyl-arginine
OC(=O)CCCCN(Cc1ccc(cc1)[N+]([O-])=O)C[P](O)(O)=O	AAH	1-[n-4'-nitrobenzyl-n-4'-carboxybutylamino]methylphosphonic acid
CCCN1CCC(CC1)c2[nH]c3c(cccc3C(N)=O)n2	AAI	trans-4-(7-carbamoyl-1h-benzimidazol-2-yl)-1-propylpiperidinium
CCC(=O)N1CCN(C(=O)OC(C)(C)C)c2ccccc12	AAK	~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate
O[C@@H]1O[C@H]2CO[C@@H]([C@@H]1O)[C@@H]2O	AAL	3,6-anhydro-alpha-l-galactopyranose
Nc1ncnc2ncn([C@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c12	AAM	alpha-adenosine monophosphate
OC(=O)Cc1ccc(cc1)[N+]([O-])=O	AAN	2-(4-nitrophenyl)acetic acid
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4C=C(CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O	AAO	acarbose derived hexasaccharide
CC(=O)c1ccc(C)cc1N[C@H](C(N)=O)c2c(Cl)cccc2Cl	AAP	alpha-(2,6-dichlorophenyl)-alpha-(2-acetyl-5-methylanilino)acetamide
CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCc4ccccc4)c2n1)N	AAQ	6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
N[C@@H](CCCNC(N)=[NH2+])C(N)=O	AAR	arginineamide
CC(=O)O[Hg]c1cc(ccc1N)[S](N)(=O)=O	AAS	3-actoxymercuri-4-aminobenzenesulfonamide
NCCCCCC(\SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)=C/CN	AAT	s-adenosyl-1,8-diamino-3-thiooctane
COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(N(Cc4ccc(O)c(OC)c4)C2=O)C(=O)CCc5ccc(O)cc5)ccc1O	AAU	(5r,6r)-5-benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1-[3-(4-hydroxyphenyl)propanoyl]-1,2,4-triazepan-3-one
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)Nc5ccon5	AAV	n-isoxazol-3-yl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxo-quinazolin-3-yl]benzamide
COc1ccc(cc1Nc2oc(cn2)c3cccc(c3)c4cccnc4)[S](=O)(=O)NCC5CC5	AAX	n-(cyclopropylmethyl)-4-(methyloxy)-3-({5-[3-(3-pyridinyl)phenyl]-1,3-oxazol-2-yl}amino)benzenesulfonamide
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)N3Cc4ccc5c(CO)c(OC)ccc5c4)[C@@H]12	AAY	8-[2-((2s)-4-hydroxy-1-{[5-(hydroxymethyl)-6-methoxy-2-naphthyl]methyl}-6-oxopiperidin-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2-methylbutanoate
CC[S](=O)(=O)c1ccc(OC)c(Nc2oc(cn2)c3cccc(c3)c4ccccn4)c1	AAZ	n-[5-(ethylsulfonyl)-2-methoxyphenyl]-5-[3-(2-pyridinyl)phenyl]-1,3-oxazol-2-amine
COCO[C@H]1C[C@H]2O[C@H]3CC=CCO[C@@H]3[C@@H](O)[C@@H]2O[C@@H]1CC(O)=O	AB0	3,7:6,10:9,14-trianhydro-2,5,11,12,13-pentadeoxy-4-o-(methoxymethyl)-l-arabino-l-allo-tetradec-12-enonic acid
CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc3c(C)cccc3C)Cc4ccccc4	AB1	n-{1-benzyl-4-[2-(2,6-dimethyl-phenoxy)-acetylamino]-3-hydroxy-5-phenyl-pentyl}-3-methyl-2-(2-oxo-tetrahydro-pyrimidin-1-yl)-butyramide
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n3cc(COC(=O)N[C@H]4[C@H](O)Cc5ccccc45)nn3	AB2	[1-((1s,2r)-1-benzyl-2-hydroxy-3-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}propyl)-1h-1,2,3-triazol-4-yl]methyl (1r,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-ylcarbamate
CC(C)(C)n1nc(c2cccc(O)c2)c3c(N)ncnc13	AB3	3-(4-amino-1-tert-butyl-1h-pyrazolo[3,4-d]pyrimidin-3-yl)phenol
Oc1ccc(N[S](=O)(=O)c2cc(Cl)ccc2Cl)cc1c3c(O)ccc4ccccc34	AB4	2,5-dichloro-n-[4-hydroxy-3-(2-hydroxy-1-naphthyl)phenyl]benzenesulfonamide
[NH3+][C@@H](CCCC[B-](O)(O)O)C(O)=O	AB5	2(s)-amino-6-boronohexanoic acid
NCCCNCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1NC(=O)[C@H](O)CCN	AB6	(2r)-4-amino-n-((1r,2s,3r,4r,5s)-5-amino-4-[(2-amino-2-deoxy-alpha-d-glucopyranosyl)oxy]-2-{2-[(3-aminopropyl)amino]ethoxy}-3-hydroxycyclohexyl)-2-hydroxybutanamide
CC[C@H](N)C(O)=O	AB7	alpha-aminobutyric acid
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)[C@@H]12	AB8	(1s,3r,8as)-8-(2-{(4s,6s)-3-(4-hydroxy-3-methoxybenzyl)-4-[2-(methylamino)-2-oxoethyl]-2-oxo-1,3-oxazinan-6-yl}ethyl)-3 ,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2r)-2-methylbutanoate
NCCNCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1NC(=O)[C@H](O)CCN	AB9	(2r)-4-amino-n-{(1r,2s,3r,4r,5s)-5-amino-2-{2-[(2-aminoethyl)amino]ethoxy}-4-[(2,6-diamino-2,6-dideoxy-alpha-d-glucopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide
CC[C@H](N)C(O)=O	ABA	alpha-aminobutyric acid
CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)c2sc3ccccc3n2	ABB	(2s,4r)-1-acetyl-n-[(1s)-4-[(aminoiminomethyl)amino]-1-(2-benzothiazolylcarbonyl)butyl]-4-hydroxy-2-pyrrolidinecarboxamide
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](N[C@@H]4[C@@H](C)O[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@@H]6[C@@H](C)O[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]4O)C=C3CO)[C@H](O)[C@@H](O)[C@@H]1O	ABC	modified acarbose hexasaccharide
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O	ABD	acarbose derived hexasaccharide
C[C@H]1O[C@H](O)[C@H](O)C[C@H]1O	ABE	alpha-d-abequopyranose
O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O	ABF	5-o-phosphono-beta-d-arabinofuranose
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O	ABG	adenosine 5'-[beta,gamma-methylene]triphosphate
N[C@@H](CCCC[B-](O)(O)O)C(O)=O	ABH	2(s)-amino-6-boronohexanoic acid
NC(=[NH2+])c1ccc2nc[nH]c2c1	ABI	5-amidino-benzimidazole
CC(C)n1nc(c2cccc(O)c2)c3c(N)ncnc13	ABJ	3-[4-amino-1-(1-methylethyl)-1h-pyrazolo[3,4-d]pyrimidin-3-yl]phenol
N[C@@H](CC(F)F)C(=O)C(O)=O	ABK	3-amino-5,5-di-fluoro-2-keto-pentan-1-oic acid
OC[C@H]1NC(=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	ABL	(2r,3r,4r,5r)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-d-glucopyranoside
C[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	ABM	methyl phosphonic acid adenosine ester
NCc1ccccc1	ABN	benzylamine
COc1cc(ccc1O)c2ccc3c([nH]nc3c4[nH]c5ccccc5n4)c2	ABO	4-[3-(1h-benzimidazol-2-yl)-1h-indazol-6-yl]-2-methoxyphenol
Nc1ncnc2n([C@@H]3O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c(Br)nc12	ABP	8-bromoadenosine-5'-diphosphate
CC(C)n1cc(C(=O)c2cncc(N[C@@H]3COC[C@@H]3c4ccc(F)cc4)n2)c5c(N)ncnc15	ABQ	[4-amino-7-(propan-2-yl)-7h-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[(3s,4r)-4-(4-fluorophenyl)tetrahydrofuran-3-yl]amino}pyrazin-2-yl)methanone
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NC[C@H](O)c4ccccc4)ncnc23	ABR	(r)-(n-phenyl-2-hydroxy-ethyl)-2'-deoxy-adenosine-5'-monophosphate
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NC[C@@H](O)c4ccccc4)ncnc23	ABS	(s)-(n-phenyl-2-hydroxy-ethyl)-2'-deoxy-adenosine-5'-monophosphate
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](O)(=B)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O	ABT	3'-azido-3'-deoxy-thymidine-5'-alpha borano triphosphate
NCCCC(O)=O	ABU	gamma-amino-butanoic acid
Nc1sc2ccccc2n1	ABV	1,3-benzothiazol-2-amine
COC(=O)[C@@H]1C[C@@H](O[C@H]1[C@H](CC(C)C)NC(C)=O)C(O)=O	ABW	5-[1-(acetylamino)-3-methylbutyl]-2,5-anhydro-3,4-dideoxy-4-(methoxycarbonyl)pentonic acid
COC(=O)[C@@H]1C[C@@H](N[C@H]1[C@H](CC(C)C)NC(C)=O)C(O)=O	ABX	5-[1-(acetylamino)-3-methylbutyl]-4-(methoxycarbonyl)proline
COc1ccc(CSC[C@H](NC(=O)CCCN)C(=O)NCC(O)=O)cc1	ABY	n-(4-aminobutanoyl)-s-(4-methoxybenzyl)-l-cysteinylglycine
Nc1nc(Cc2c(Cl)ccc3[nH]ccc23)nc(Nc4ccc(cc4)C#N)n1	ABZ	4-[4-amino-6-(5-chloro-1h-indol-4-ylmethyl)-[1,3,5]triazin-2-ylamino]-benzonitrile
CC(=O)c1ccccc1	AC0	1-phenylethanone
C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O	AC1	4,6-dideoxy-4-{[(1s,4r,5s,6s)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-d-glucopyranose
NC1=Nc2n(COCCO)cnc2C(=O)N1	AC2	9-hyroxyethoxymethylguanine
NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1N	AC4	aminoimidazole 4-carboxamide ribonucleotide
NC1(CCCC1)C(O)=O	AC5	1-aminocyclopentanecarboxylic acid
CC(=O)c1ccc(O)cc1	AC6	p-hydroxyacetophenone
COC(=O)CCC\C=C(/c1cc(C#N)c(OC)c(c1)C(=O)OC)c2cc(C#N)c(OC)c(c2)C(=O)OC	AC7	dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate)
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS	AC8	[(2r,3r,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-bis(phosphonooxy)tetrahydrofuran-2-yl]methyl (3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate
CC(=O)C=C(C)O[Cr](OC(=CC(=O)C)C)OC(=CC(=O)C)C	AC9	trisacetylacetonatochromium(iii)
NCCCCCC(O)=O	ACA	6-aminohexanoic acid
C[C@@H]([C@@H](N)C(O)=O)C(O)=O	ACB	3-methyl-beta-d-aspartic acid
CSC[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C(O)=O)C(O)=O	ACC	n-[n-[2-amino-6-oxo-hexanoic acid-6-yl]cysteinyl]-s-methylcysteine
CCCCC/C=C\C\C=C/C/C=C\C\C=C/CCCC(O)=O	ACD	arachidonic acid
CC=O	ACE	acetyl group
NC[C@@H]1CCCN1C(=O)[C@@H]2CC[C@H](COc3cc(ccc3Cl)C(O)=O)N2	ACF	3-{[(2r,5s)-5-{[(2s)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methoxy}-4-chlorobenzoic acid
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](N[C@@H]3[C@@H](C)O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)[C@H](O)[C@H]3O)C=C2CO)[C@H](O)[C@@H](O)[C@@H]1O	ACG	modified acarbose pentasaccharide
CC(=O)OCC[N+](C)(C)C	ACH	acetylcholine
N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	ACI	6-amino-4-hydroxymethyl-cyclohex-4-ene-1,2,3-triol
OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O	ACJ	5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]4O[P](O)(=O)O[C@@H]34	ACK	2',3'-cyclic amp
N[C@@H](CCCNC(N)=N)C(=O)CCl	ACL	deoxy-chloromethyl-arginine
CC(N)=O	ACM	acetamide
CC(C)=O	ACN	acetone
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	ACO	acetyl coenzyme *a
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O	ACP	phosphomethylphosphonic acid adenylate ester
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	ACQ	diphosphomethylphosphonic acid adenylate ester
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4C=C(CO)[C@@H](O)[C@H](O)[C@H]4O	ACR	alpha-acarbose
C[S@](=O)C[C@@H](N1[C@H](S)[C@H](NC(=O)CCC[C@H](N)C(O)=O)C1=O)C(O)=O	ACS	1-[(1s)-carboxy-2-(methylsulfinyl)ethyl]-(3r)-[(5s)-5-amino-5-carboxypentanamido]-(4r)-sulfanylazetidin-2-one
CC([O-])=O	ACT	acetate ion
CC=O	ACU	acetaldehyde
CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O	ACV	l-d-(a-aminoadipoyl)-l-cysteinyl-d-valine
CC1(CC1)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O	ACW	d-(l-a-aminoadipoyl)-l-cysteinyl-b-methyl-d-cyclopropylglycine
OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[C@H]1[C@H](O)[C@H]2O	ACX	alpha-cyclodextrin (cyclohexa-amylose)
CC(O)=O	ACY	acetic acid
N[C@@H](CC[C@@H]1C=C[C@@H](N)C=C1)C(O)=O	ACZ	cis-amiclenomycin
CN1C[C@@H](O)C2=CC(=O)C(=O)C=C12	AD1	(3s)-3-hydroxy-1-methyl-2,3-dihydro-1h-indole-5,6-dione
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O[P](O)(O)=O)[C@@H](CO[P](O)(O)=O)O3	AD2	2'-deoxy-adenosine-3'-5'-diphosphate
Nc1nccc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	AD3	3-deaza-adenosine
CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C/C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)C	AD4	(3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2z)-2-methylbut-2-enoyl]oxy}-7-(octanoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl 12-[(tert-butoxycarbonyl)amino]dodecanoate
C1CCC(CC1)Nc2nc(Nc3ccc(cc3)N4CCOCC4)nc5[nH]cnc25	AD5	n~6~-cyclohexyl-n~2~-(4-morpholin-4-ylphenyl)-9h-purine-2,6-diamine
CNC(=O)c1ccc(Nc2sc(Br)cn2)cc1	AD6	4-[(5-bromo-1,3-thiazol-2-yl)amino]-n-methylbenzamide
CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2	AD7	octyl 3-amino-3-deoxy-2-o-(2,6-dideoxy-alpha-l-lyxo-hexopyranosyl)-beta-d-galactopyranoside
O=C(Cn1ccnc1)C23CC4CC(CC(C4)C2)C3	AD8	1-(adamantan-1-yl)-2-(1h-imidazol-1-yl)ethanone
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[V](O)(O)=O)[C@@H](O)[C@H]3O	AD9	adp metavanadate
O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O	ADA	alpha-d-galactopyranuronic acid
Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3c(Cl)cccc3Cl)n1	ADB	4-[4-amino-6-(2,6-dichloro-phenoxy)-[1,3,5]triazin-2-ylamino]-benzonitrile
Nc1ncnc2n(cnc12)[C@@H]3C=C[C@H](O)[C@H]3O	ADC	(1'r,2's)-9-(2-hydroxy-3'-keto-cyclopenten-1-yl)adenine
CO[C@@H](Cc1ccccc1)[C@@H](C)C[C@H](C)CC[C@H](N)[C@H](C)C(O)=O	ADD	2,6,8-trimethyl-3-amino-9-benzyl-9-methoxynonanoic acid
Nc1ncnc2[nH]cnc12	ADE	adenine
CC(C)(C)c1cc(ccc1OC[C@H]2CC[C@H](N2)C(=O)N3CCC[C@H]3CN)C(O)=O	ADF	4-{[(2r,5s)-5-{[(2s)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methoxy}-3-tert-butylbenzoic acid
[NH3+][C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	ADG	o-3-amino-3-deoxy-alpha-d-glucopyranose
N[C@H]1C=C(CO)C[C@H](O)[C@H]1O	ADH	1-amino-2,3-dihydroxy-5-hydroxymethyl cyclohex-5-ene
Nc1ncnc2n(cnc12)[C@H]3CC[C@@H](CO[P@](O)(=O)O[P](O)(O)=O)O3	ADI	2',3'-dideoxyadenosine-5'-diphosphate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[C@@H](O)C4=CCCN(C4)[C@@H]5O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]3O	ADJ	nicotinamide-adenine-dinucleotide-adenylate intermediate
Cn1cnc(N)c2ncnc12	ADK	3-methyl-3h-purin-6-ylamine
OC(=O)Cc1ccc2Cc3cccc(O)c3C(=O)c2c1O	ADL	(1,8-dihydroxy-9-oxo-9,10-dihydro-anthracen-2-yl)-acetic acid
C1C2CC3CC1CC(C2)C3	ADM	adamantane
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	ADN	adenosine
O=C1C2CC3CC(C2)CC1C3	ADO	adamantanone
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	ADP	adenosine-5'-diphosphate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O	ADQ	adenosine-5'-diphosphate-glucose
NC[C@H]1OC[C@H](N)C[C@@H]1O	ADR	2,6-diamino-2,3,6-trideoxy-alpha-d-ribo-hexopyranosyl
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](S)(S)=O)[C@@H](O)[C@H]3O	ADS	adenosine-5'-(dithio)phosphate
CC(=O)N[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C)C(=O)NC2=O	ADT	3'-deoxy-3'-acetamido-thymidine
CC(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)N2C=CC(=O)NC2=O	ADU	3'-deoxy-3'-acetamido-uridine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[P@@](O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O	ADV	alpha-beta methylene adp-ribose
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[W](O)(=O)O[W](O)(O)=O)[C@@H](O)[C@H]3O	ADW	adenosine-5'-ditungstate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[S](O)(=O)=O)[C@@H](O)[C@H]3O	ADX	adenosine-5'-phosphosulfate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)C(=O)[C@H]3O	ADY	3'-oxo-adenosine
Cn1cnc2c(N)ncnc12	ADZ	9-methyl-9h-purin-6-amine
CCCCC1=NC(=C(CC(=O)OCC)C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)C(C)C	AE0	ethyl [2-butyl-6-oxo-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}-4-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]acetate
CC(C)C[C@H](C[P@@](O)(=O)[C@@H](N)CC(O)=O)C(O)=O	AE1	2-{[[(1s)-1-amino-2-carboxyethyl](dihydroxy)phosphoranyl]methyl}-4-methylpentanoic acid
C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O	AE2	aetiocholanolone
CCOCCOCCO	AE3	2-(2-ethoxyethoxy)ethanol
CCOCCOCCOCCOCCOCCO	AE4	3,6,9,12,15-pentaoxaheptadecan-1-ol
N[C@@H](CN[C@@H](CCC(O)=O)C(O)=O)C(O)=O	AE5	n-[(2s)-2-amino-2-carboxyethyl]-l-glutamic acid
Cc1c(oc2ccccc12)[C@H]3CN(C3)C(=O)\C=C\c4cnc5NC(=O)C=Cc5c4	AE6	6-{(1e)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1h)-one
Cc1nn(c(O)c1[C@@H]2OC(=O)c3ccccc23)C4=[SH]c5ccccc5N4	AE7	(3r)-3-[1-(3h-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1h-pyrazol-4-yl]-2-benzofuran-1(3h)-one
O[C@@]1(CN2CC[C@H](CC2)NCc3cc4OCCOc4cn3)CN5C(=O)C=Cc6ncc(F)c1c56	AE8	(s)-4-((4-(((2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)methyl)amino)piperidin-1-yl)methyl)-3-fluoro-4-hydroxy-4h-pyrrolo[3,2,1-de][1,5]naphthyridin-7(5h)-one
OCCN=[N+]=[N-]	AE9	2-azidoethanol
N[C@H](CSCC(O)=O)C(N)=O	AEA	(2-amino-2-carbamoyl-ethylsulfanyl)-acetic acid
NCCc1ccc(O)c(c1)C2CCCCC2	AED	4-(2-aminoethyl)-2-cyclohexylphenol
CCN1CCN(CC1)Cc2ccc(cc2)c3[nH]c4ncnc(N[C@H](C)c5ccccc5)c4c3	AEE	6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-n-[(1r)-1-phenylethyl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine
NCCc1ccc(O)cc1	AEF	4-(2-aminoethyl)phenol
C[C@@H](N)Cc1ccc(O)cc1	AEG	4-[(2r)-2-aminopropyl]phenol
CCc1cc(CCN)ccc1O	AEH	4-(2-aminoethyl)-2-ethylphenol
C[C@@H](OC(=O)C[C@H](N)C(O)=O)[C@H](N)C(O)=O	AEI	threonine-aspartic ester
Oc1ccc2[C@H](N(CCc2c1)c3ccccc3)c4ccc(cc4)N5CCN6CCCC[C@H]6C5	AEJ	(1s)-1-{4-[(9ar)-octahydro-2h-pyrido[1,2-a]pyrazin-2-yl]phenyl}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CNc1[nH]c2c(CCNCC3CCCC3)c4N=CNC(=O)c4cc2n1	AEK	4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
Cc1ccc2n(c3ccncc3)c(CCN4C(=O)c5cccc6cccc(C4=O)c56)nc2c1	AEL	2-{2-[5-methyl-1-(pyridin-4-yl)-1h-benzimidazol-2-yl]ethyl}-1h-benzo[de]isoquinoline-1,3(2h)-dione
NCC=N	AEM	2-aminoethanimidic acid
CC(=O)NCCNc1cccc2c1cccc2[S](O)(=O)=O	AEN	5-(1-sulfonaphthyl)-acetylamino-ethylamine
O=C1N(CCC2=NNC(=S)N2c3ccccc3)C(=O)c4cccc5cccc1c45	AEO	2-[2-(4-phenyl-5-sulfanylidene-4,5-dihydro-1h-1,2,4-triazol-3-yl)ethyl]-1h-benzo[de]isoquinoline-1,3(2h)-dione
C[C@H](C[P](O)(=O)[C@@H](N)CC(O)=O)C(O)=O	AEP	3-[(1-amino-2-carboxy-ethyl)-hydroxy-phosphinoyl]-2-methyl-propionic acid
CCC(=O)N1CCCc2cc(ccc12)C(=O)OC	AEQ	methyl 1-propanoyl-3,4-dihydro-2~{h}-quinoline-6-carboxylate
C[C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5	AER	abiraterone
NCCc1ccc(cc1)[S](F)(=O)=O	AES	4-(2-aminoethyl)benzenesulfonyl fluoride
C[C@@H](O)[C@H](NC(=O)N(C)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C(O)=O	AET	n-[n-(9-b-d-ribofuranosylpurin-6-yl)methylcarbamoyl]threonine-5'-monophosphate
C(Nc1cc2c([nH]c3ccccc23)cn1)c4cccc(Oc5ccccc5)c4	AEU	n-[(3-phenoxyphenyl)methyl]-9h-beta-carbolin-3-amine
CC1=C([C@@H]2OC(=O)c3ccccc23)C(=O)N(N1)c4[nH]c5ccc(Cl)c(Cl)c5n4	AEV	2-(4,5-dichloro-1h-benzimidazol-2-yl)-5-methyl-4-[(1r)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3h-pyrazol-3-one
CCCCCCC1=CC(=O)N(Cc2cccc(N)c2C)C=C1	AEW	1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1h)-one
CCCCNc1cc2c([nH]c3ccccc23)cn1	AEX	n-butyl-9h-beta-carbolin-3-amine
Nc1nc(OCc2ccccc2)c3[nH]nnc3n1	AEY	7-(benzyloxy)-1h-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc[nH]c12	AEZ	(4~{s},5~{s},6~{r},7~{r})-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1~{h}-benzimidazole-4,5,6-triol
Nc1ccc2c(Cc3ccccc23)c1	AF	2-aminofluorene
CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)ccc12	AF0	n-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]2C=C(CO)[C@H](O)[C@H](O)[C@H]2O	AF1	4,6-dideoxy-4-{[(1s,4s,5s,6s)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-d-glucopyranose
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3F	AF2	2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate)
F[Al](F)F	AF3	aluminum fluoride
CC(C)N[C@H](N)c1ccc(cc1)c2occ(c2)c3ccc(cc3)[C@@H](N)NC(C)C	AF4	2,4-bis{[4-(n-isoporpyl)diaminomethyl]phenyl}furan
N[C@@H]1CCN2[C@@H]1CC=Cc3c2c(F)cc4C(=O)C(=CN(C5CC5)c34)C(O)=O	AF5	(7ar,8r)-8-amino-4-cyclopropyl-12-fluoro-1-oxo-4,7,7a,8,9,10-hexahydro-1h-pyrrolo[1',2':1,7]azepino[2,3-h]quinoline-2-carboxylic acid
C(Nc1cc2c([nH]c3ccccc23)cn1)c4ccccc4	AF6	n-benzyl-9h-beta-carbolin-3-amine
C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2[C@H]1C	AF7	(3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours-12-en-23-oic acid
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3sc(cc3)c4oncc4	AF8	3-hydroxy-n-{(2s,3r)-3-hydroxy-4-[(2-methylpropyl){[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino]-1-phenylbutan-2-yl}benzamide
COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1[S](N)(=O)=O	AF9	5-[2,4-bis(azanyl)pyrimidin-5-yl]oxy-2-methoxy-4-propan-2-yl-benzenesulfonamide
CC(C)C\C=C\C=C/C(=O)N[C@@H](CC(N)=O)C(O)=O	AFA	n-[7-methyl-oct-2,4-dienoyl]asparagine
C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1	AFB	1,6,7,8,9,11a,12,13,14,14a-decahydro-1,13-dihydroxy-6-methyl-4h-cyclopent[f]oxacyclotridecin-4-one
CC[C@@H](C)CCCCCCCC[C@@H](N)CC(O)=O	AFC	(3r,12r)-3-amino-12-methyltetradecanoic acid
OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	AFD	alpha-d-allopyranose
C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]1O	AFE	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-chromen-3-yl 6-deoxy-alpha-l-mannopyranoside
CC(=O)Nc1ccc2c(Cc3ccccc23)c1	AFF	2-acetylaminofluorene-3-yl
NC1=Nc2n(C3CC(O)C(CO[P](O)(O)=O)O3)c(Nc4ccc5c(Cc6ccccc56)c4)nc2C(=O)N1	AFG	n-(5'-phospho-2'-deoxyguanosin-8-yl)-2-aminofluorene
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[C@@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H]4F)[C@@H](O)[C@H]3O	AFH	adenosine-5'-diphosphate-2-deoxy-2-fluoro heptose
OC1=C(O)[C](=[C@@]2CC[CH](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc14	AFI	2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxy-1(2h)-naphthalenone
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C	AFJ	(2r,4s,5s)-n-butyl-4-hydroxy-2,7-dimethyl-5-{[n-(4-methylpentanoyl)-l-methionyl]amino}octanamide
COc1ccc(C)cc1c2ccc(CN)cc2Cl	AFK	[3-chloranyl-4-(2-methoxy-5-methyl-phenyl)phenyl]methanamine
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	AFL	alpha-l-fucose
Fc1ccc(cc1C(=O)NCc2cc[nH]n2)[C@@H]3CCNC[C@H]3COc4ccc5[nH]ncc5c4	AFM	2-fluoro-5-[(3s,4r)-3-{[(1h-indazol-5-yl)oxy]methyl}piperidin-4-yl]-n-[(1h-pyrazol-3-yl)methyl]benzamide
COc1cc2O[C@H]3OC[C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14	AFN	8,9-dihydro-9-hydroxy-aflatoxin b1
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	AFO	octyl alpha-d-arabinofuranoside
O[C@H]1[C@H](O)[C@](O)(CO[P](O)(O)=O)O[C@@H]1CO[P](O)(O)=O	AFP	1,6-di-o-phosphono-alpha-d-fructofuranose
CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC4CCCC4)c2n1)N	AFQ	6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
OC[C@@]1(F)OCC(=O)[C@@H](O)[C@@H]1O	AFR	alpha-d-threo-hexo-2,5-diulo-5,1-pyranosyl fluoride
C[C@H](N)C(=O)N[C@@H](C)[P](O)(O)=O	AFS	n-[(1r)-1-phosphonoethyl]-l-alaninamide
COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14	AFT	aflatoxin b1
Nc1ncc(cc1C(=O)Nc2ccncc2)c3cccc(c3)N4CCNCC4	AFU	2-amino-5-[3-(piperazin-1-yl)phenyl]-n-(pyridin-4-yl)pyridine-3-carboxamide
Fc1ccc(cc1C(=O)NCc2ccccn2)[C@@H]3CCNC[C@H]3COc4ccc5[nH]ncc5c4	AFV	2-fluoro-5-[(3s,4r)-3-{[(1h-indazol-5-yl)oxy]methyl}piperidin-4-yl]-n-[(pyridin-2-yl)methyl]benzamide
COc1ccc(cc1c2ccc(CN)cc2Cl)C(F)(F)F	AFW	[3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]phenyl]methanamine
Nc1ncnc2n(cnc12)[C@H]3[C@H](O)C(=O)C(=C3F)CO	AFX	(4s,5s)-4-(6-amino-9h-purin-9-yl)-3-fluoro-5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC1(COC1)CC(O)=O	AFY	(3-{[2-({n-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}oxetan-3-yl)acetic acid
NC(=N)c1ccc(cc1)c2occ(c2)c3ccc(cc3)C(N)=N	AFZ	2,4-bis(4-amidinophenyl)furan
[Ag+]	AG	silver ion
CCc1cc(CC[C@@]2(CC(=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)O)C5CCCC5)cc(CC)n1	AG0	(6r)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-5,6-dihydro-2h-pyran-2-one
C[C@H](NC(=O)C1(C=CC=C1)[Ru@]2(C#[O+])n3c4ccc(O)cc4c5c3c6c(cc(F)c[n+]26)c7C(=O)NC(=O)c57)C(O)=O	AG1	ruthenium pyridocarbazole
NCCCCNC(N)=N	AG2	agmatine
NCCCNCCCCNC(N)=N	AG3	1-{4-[(3-aminopropyl)amino]butyl}guanidine
COCCCNC(=O)c1cc(cnc1Sc2ccccc2)[S](N)(=O)=O	AG4	n-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide
N[S](=O)(=O)c1cnc(Sc2ccccc2)c(c1)C(=O)NCCc3ccccc3	AG5	n-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide
CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc2ccccc2)\C=C/C(=O)c3ccccc3	AG6	n-[(benzyloxy)carbonyl]-l-alpha-glutamyl-n-[(1s)-4-oxo-4-phenyl-1-propylbut-2-en-1-yl]-l-phenylalaninamide
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C)Cc3ccc(F)cc3	AG7	4-{2-(4-fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-(2-oxo-pyrrolidin-3-yl)-pentanoic acid ethyl ester
CN(C)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CS[P](O)(=O)O[P](O)(O)=O	AG8	s-[(2e,6e,10e)-14-(dimethylamino)-3,7,11-trimethyltetradeca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate
NC(N)NCCCCNC1=N[C@@H](N)C=CN1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	AG9	agmatidine
CCCCCCCC(=O)O[C@H](COC(=O)CCCC)CO[P]([O-])(=O)OC[C@@H](O)CO	AGA	(1s)-2-{[{[(2s)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(pentanoyloxy)methyl]ethyl octanoate
NC(=N)Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1	AGB	n-(1-adamantyl)-n'-(4-guanidinobenzyl)urea
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	AGC	alpha-d-glucose
N[C@H](Cn1cnc2C(=O)NC(=Nc12)N)C(O)=O	AGD	3-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-d-alanine
Cn1cc(cc1\C=C\C(=O)NO)C(=O)Cc2ccccc2	AGE	(2e)-n-hydroxy-3-[1-methyl-4-(phenylacetyl)-1h-pyrrol-2-yl]prop-2-enamide
C[C@H](NC(=O)OCc1ccccc1)C(=O)NC[P@](O)(=O)O[C@@H](Cc2ccccc2)C(O)=O	AGF	o-(((1r)-((n-(phenyl-methoxy-carbonyl)-alanyl)-amino)methyl)hydroxyphosphinyl)3-l-phenyllactate
CCCC[S](=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O	AGG	tirofiban
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	AGH	n-{(1s,2r,3s)-1-[(alpha-d-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}hexacosanamide
Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2	AGI	5,7-dihydroxy-2-(4-hydroxyphenyl)-4h-chromen-4-one
OCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Cc2ccccc2	AGJ	n-hydroxy-4-{[(2-hydroxyethyl)(phenylacetyl)amino]methyl}benzamide
OC[C@H]1NNC[C@@H](O)[C@H]1O	AGK	(3r,4s,5r)-3-(hydroxymethyl)-1,2-diazinane-4,5-diol
C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N	AGL	4-amino-4,6-dideoxy-alpha-d-glucopyranose
C[C@@H](CC[C@H](N)C(O)=O)NC(N)=[NH2+]	AGM	5-methyl-arginine
CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N	AGN	phosphoaminophosphonic acid 3'-o-(n-methylanthraniloyl-2'-deoxyguanylate ester
CNc1ccccc1C(=O)O[C@@H]2[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)O[C@@H](n3cnc4C(=O)NC(=Nc34)N)C2=O	AGO	2-amino-9-(5-o-[(r)-hydroxy{[(r)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-3-o-{[2-(methylamino)phenyl]carbonyl}-beta-d-erythro-pentofuranosyl-2-ulose)-1,9-dihydro-6h-purin-6-one
N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	AGP	2-deoxy-2-amino glucitol-6-phosphate
N[C@@H](CC1=CC(=N/NC(N)=N)\C(=CC1=O)O)C(O)=O	AGQ	3-[(3e)-3-(carbamimidoylhydrazono)-4-hydroxy-6-oxocyclohexa-1,4-dien-1-yl]-l-alanine
OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O[P](O)(=O)O[C@H]3[C@H](O)OC[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	AGR	[(2r,3s,4s,5s)-2,5-bis(hydroxymethyl)-5-[(2r,3r,4r,5r,6r)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidany l-oxolan-3-yl] [(2r,3r,4s,5s)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O	AGS	phosphothiophosphoric acid-adenylate ester
NCCCCN[C@H](N)SC[C@H](N)C(O)=O	AGT	s-{(s)-amino[(4-aminobutyl)amino]methyl}-l-cysteine
NNC(N)=N	AGU	aminoguanidine
Nc1ncnc2c(CN3C[C@H](O)[C@H](O)[C@H]3CO)c[nH]c12	AGV	(2r,3r,4s)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O[P](O)(=O)O[C@H]3[C@H](O)OC[C@H](O)[C@@H]3O)[C@@H]2OC(=O)c4ccccc4)[C@H](O)[C@H](O)[C@H]1O	AGW	[(2s,3s,4r,5r)-2,5-bis(hydroxymethyl)-2-[(2r,3r,4r,5r,6r)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-[oxidanyl-[(2r,3r,4s,5s)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-phosphoryl]oxy-oxolan-3-yl] benzoate
C[C@H](OC(=O)Nc1ccc(Cl)c(Cl)c1)c2[nH]c3ccccc3n2	AGX	(1s)-1-(1h-benzimidazol-2-yl)ethyl (3,4-dichlorophenyl)carbamate
CC(C)(C)c1ccc(cc1[N+]([O-])=O)C(=O)NNC(=O)Nc2cccc3ccccc23	AGY	2-[(4-tert-butyl-3-nitrophenyl)carbonyl]-n-naphthalen-1-ylhydrazinecarboxamide
C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(O)=O	AH0	2-(2-acetylamino-4-hydroxy-6,8-dioxa-bicyclo[3.2.1]oct-3-yloxy)-propionic acid
O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc3ccccc3)C(=O)N(Cc4ccccc4)[C@@H]1COc5ccccc5	AH1	aha001
OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	AH2	1-deoxy-alpha-d-mannopyranose
CCOc1cc2CN(CCc2cc1OC)C=O	AH3	7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1h)-carbaldehyde
ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2)c3ccccc3	AH4	2-(diphenylamino)-n-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
CCOc1cc2CCN(Cc2cc1OC)C=O	AH6	6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1h)-carbaldehyde
ONC(=O)c1cnc(NC2(CCC(F)(F)CC2)c3ccccc3)nc1	AH7	2-[(4,4-difluoro-1-phenylcyclohexyl)amino]-n-hydroxypyrimidine-5-carboxamide
OC[C@@H]1O[C@@H](N=[N+]=[N-])[C@H](O)[C@H]1O	AH8	(2r,3r,4r,5s)-2-azido-5-(hydroxymethyl)oxolane-3,4-diol
COc1cc2CCN(Cc2cc1OC)C=O	AH9	6,7-dimethoxy-3,4-dihydroisoquinoline-2(1h)-carbaldehyde
NCCCCCC(O)=O	AHA	6-amino hexanoic acid
N[C@@H]([C@H](O)C(N)=O)C(O)=O	AHB	beta-hydroxyasparagine
Nc1ccc(CCC(O)=O)cc1	AHC	4-aminohydrocinnamic acid
NCCCC(O)([P]([O-])([O-])=O)[P]([O-])([O-])=O	AHD	4-amino-1-hydroxybutane-1,1-diyldiphosphonate
N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O	AHE	2-amino-4-[1-carboxymethyl-carbamoyl)-2-hydroxymethylsulfanyl-ethylcarbamoyl]-butyric acid
CO[C@H](O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc4ccccc4)N(Cc5ccc(CO)cc5)[S]2(=O)=O)cc1	AHF	2-[4-(hydroxy-methoxy-methyl)-benzyl]-7-(4-hydroxymethyl-benzyl)-1,1-dioxo-3,6-bis-phenoxymethyl-1lambda6-[1,2,7]thiadiazepane-4,5-diol
O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1CO[P](O)(O)=O	AHG	2,5-anhydro-1,6-di-o-phosphono-d-glucitol
CCCC[C@@H](N)[C@H](O)C(O)=O	AHH	amino-hydroxyheptanoic acid
N\C(NCCC[NH3+])=N/O	AHI	3-{[(e)-amino(hydroxyimino)methyl]amino}propan-1-aminium
CCc1ccccc1c2ccc(C[NH2+]CCc3[nH]c4ccccc4n3)cc2Cl	AHK	2-(1~{h}-benzimidazol-2-yl)ethyl-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]azanium
N[C@@H](CCCNC(N)=N)C(=O)NO	AHL	n-hydroxy-l-argininamide
O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@@H]1CO[P](O)(O)=O	AHM	2,5-anhydro-1,6-di-o-phosphono-d-mannitol
CC(=O)NCCc1c[nH]cn1	AHN	n-[2-(1h-imidazol-4-yl)ethyl]acetamide
CC(=O)N(O)CCC[C@H](N)C(O)=O	AHO	n-acetyl-n-hydroxy-l-ornithine
CCCCC[C@H](N)C(O)=O	AHP	2-amino-heptanoic acid
OC(=O)[C@H]1C[C@@H](C(O)=O)c2c(N1)c(O)c(O)c3C[C@H](Nc23)C(O)=O	AHQ	(2s,7r,9r)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1h-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
OC[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O	AHR	alpha-l-arabinofuranose
CC(C)CN(C[C@H](O)[C@@H](N)CC1CCCCC1)C(O)=O	AHS	(3-amino-4-cyclohexyl-2-hydroxy-butyl)-isobutyl-carbamic acid
N[C@@H](O)CC[C@@H](N)Cc1ccc(O)cc1	AHT	4-(2,5-diamino-5-hydroxy-pentyl)-phenol
OC[C@H]1OC[C@H](C[C@@H]1O)N2C=C(I)C(=O)NC2=O	AHU	1',5'-anhydro-2',3'-dideoxy-2'-(5-iodouracil-1-yl)-d-ababino-hexitol
CCc1ccc2ccc(OC)cc2c1	AHW	2-ethyl-7-methoxy-naphthalene
N[C@@H](CO)C(=O)NO[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	AHX	seryl-hydroxamate-adenosine monophosphate
CCCCCCC[C@@H](N)[C@H](O)C(O)=O	AHY	(2s,3r)-3-amino-2-hydroxydecanoic acid
Cc1nc(sc1CCO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C([O-])=O	AHZ	adenosine diphosphate 5-(beta-ethyl)-4-methyl-thiazole-2-carboxylic acid
CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](CC2CCCCC2)[C@H](O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4ccccn4)C(C)C	AI	(2s,2's)-n,n'-[(2s,3s,4s,5s)-1-cyclohexyl-3,4-dihydroxy-6-phenylhexane-2,5-diyl]bis[3-methyl-2-({[methyl(pyridin-2-ylmethyl)amino]carbonyl}amino)butanamide]
Oc1cccc2ccc(/C=[N+]([O-])/Cc3ccccc3)nc12	AI0	1-(8-oxidanylquinolin-2-yl)-n-(phenylmethyl)methanimine oxide
OC[C@H]1O[C@H](Oc2cccc(c2)C(=O)NCc3ccccc3)[C@H](O)[C@@H](O)[C@H]1O	AI1	n-benzyl-3-(alpha-d-galactos-1-yl)-benzamide
C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2	AI2	3a-methyl-5,6-dihydro-furo[2,3-d][1,3,2]dioxaborole-2,2,6,6a-tetraol
COc1cc2c[nH+]c3c(Cc4cc5OCOc5cc34)c2cc1OC	AI3	2,3-dimethoxy-12h-[1,3]dioxolo[5,6]indeno[1,2-c]isoquinolin-6-ium
COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN5CCC(CC5)c6ccc(cc6)C(N)=O	AI4	4-[1-[3-[4-[(4-fluoranyl-2-methyl-1h-indol-5-yl)oxy]-6-methoxy-quinazolin-7-yl]oxypropyl]piperidin-4-yl]benzamide
N[C@@H](CCN(CCO[C@@H]1[C@H](O)[C@@H](COP(O)O)O[C@H]1N2C=CC(=NC2=O)N)CC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O	AI5	(2~{s})-4-[2-[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl-[2-[(2~{r},3~{r},4~{r},5~{r})-2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-5-[bis(oxidanyl)phosphanyloxymethyl]-4-oxidanyl-oxolan-3-yl]oxyethyl]amino]-2-azanyl-butanoic acid
CC(C)(C)\[N+]([O-])=C\c1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1	AI6	n-tert-butyl-1-[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanimine oxide
CCCCCCCOc1cccc(c1)C(O)=O	AI7	3-(heptyloxy)benzoic acid
CCO\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)Sc2scc(n2)c3cc[n+](C)cc3)C(O)=O)c4nsc(N)n4	AI8	ceftaroline, bound form
NC1=C(NC(=O)NC1=O)N=C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	AI9	[(2r,3s,4s,5e)-5-[[5-azanyl-2,4-bis(oxidanylidene)-1h-pyrimidin-6-yl]imino]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
NC[C@@H]1CC[C@H](C#C)N1C(=O)[C@@H](N)C2CCCC2	AIA	(1s)-2-[(2s,5r)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine
CC(C)(N)C(O)=O	AIB	alpha-aminoisobutyric acid
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O	AIC	(2s,5r,6r)-6-{[(2r)-2-amino-2-phenylethanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CC(=O)c1cccc(c1)C(=O)Nc2ccccc2	AIE	3-ethanoyl-n-phenyl-benzamide
NC1=C(NC(=O)NC1=O)N=C[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	AIF	[(2r,3s,4r,5e)-5-[(5-amino-2,6-dioxo-3h-pyrimidin-4-yl)imino]-2,3,4-trihydroxy-pentyl] dihydrogen phosphate
CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O	AIG	hexyl 3-amino-3-deoxy-beta-d-galactopyranoside
C[C@H]1CN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)C[C@@H]1C	AIH	(2s,3r)-2-(4-{2-[(3r,4r)-3,4-dimethylpyrrolidin-1-yl]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CCCc1[nH]c(C(O)=O)c(n1)C(O)=O	AII	2-propyl-1h-imidazole-4,5-dicarboxylic acid
C[C@@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c4ccc(O)cc4)N5CCCC5	AIJ	(2s,3r)-3-(4-hydroxyphenyl)-2-(4-{[(2s)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)nc1C(=O)NCCCN(C)C	AIK	n-[3-(dimethylamino)propyl]-2-({[4-({[4-(formylamino)-1-methyl-1h-pyrrol-2-yl]carbonyl}amino)-1-methyl-1h-pyrrol-2-yl]carbonyl}amino)-5-isopropyl-1,3-thiazole-4-carboxamide
O=C(NC[C@@H]1CN[C@@H](C1)C(=O)N2CCSC2)c3cscn3	AIL	n-{[(3s,5s)-5-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-4-carboxamide
N[CH]1CC[C@@](CC1)=[C]2C=NC(=N2)N	AIM	4-(4-amino-cyclohexylidene)-4h-imidazol-2-ylamine
CC(=O)Oc1ccccc1C(O)=O	AIN	2-(acetyloxy)benzoic acid
CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1B(O)O	AIO	[(2r)-1-(l-alanyl-l-isoleucyl)pyrrolidin-2-yl]boronic acid
NC1=Nc2c(CSc3[nH]ccn3)cc(N)cc2C(=O)N1	AIQ	2,6-diamino-8-(1h-imidazol-2-ylsulfanylmethyl)-3h-quinazoline-4-one
Nc1cncn1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	AIR	5-aminoimidazole ribonucleotide
Nc1cncn1[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O	AIS	5-aminoimidazole ribonucleoside
C[C@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c4ccc(O)cc4)N5CCCC5	AIT	(2s,3r)-3-(4-hydroxyphenyl)-2-(4-{[(2r)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
C[C@@H]1CN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)C[C@H]1C	AIU	(2s,3r)-2-(4-{2-[(3s,4s)-3,4-dimethylpyrrolidin-1-yl]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
O[V+3]12(=O)(OC(=O)c3cccc[n+]13)OC(=O)c4cccc[n+]24	AIV	hydroxy(oxo)bis(pyridine-2-carboxylato-kappa~2~n,o)vanadium(3+)
[SeH]Cc1ccccc1	AIW	phenylmethaneselenol
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccccc2)C=O	AIX	(2r,4s)-2-[(1r)-1-{[(2r)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	AIY	(9br)-2,6-diethanoyl-8,9b-dimethyl-3,7,9-tris(oxidanyl)dibenzofuran-1-one
CN(C)CCCC(=O)Nc1cc(cc(c1)c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)C(O)=O	AIZ	3-{6-[(2-chlorophenyl)amino]-1h-indazol-3-yl}-5-{[4-(dimethylamino)butanoyl]amino}benzoic acid
CNc1sc2cc(NC(C)=O)ccc2n1	AJ1	n-(2-methylamino)-1,3-benzothiazol-6-yl)acetamide
Cc1cc(O)nc2ccccc12	AJ2	4-methylquinolin-2-ol
S\C=C\C[S@](=O)CC=C	AJ3	3-(prop-2-ene-1-sulfinyl)-propene-1-thiol
CC1=CC(=O)Nc2cc(ccc12)c3ccccc3F	AJ4	7-(2-fluorophenyl)-4-methylquinolin-2(1h)-one
COCCNC(=O)c1ccc(c(Cl)c1)c2ccc3C(=CC(=O)Nc3c2)C	AJ5	3-chloro-n-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzamide
CC1=CC(=O)Nc2cc(ccc12)c3ccc(N)cc3Cl	AJ6	7-(4-amino-2-chlorophenyl)-4-methylquinolin-2(1h)-one
CC1=CC(=O)Nc2cc(ccc12)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4	AJ7	3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-n-[2-(morpholin-4-yl)ethyl]benzamide
CC1=CC(=O)Nc2cc(ccc12)c3ccc(cc3Cl)C(O)=O	AJ8	3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzoic acid
CC1=C(C)c2ccc(OCC3CCN(CC3)Cc4ccccc4)cc2OC1=O	AJ9	3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one
CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(=CC[C@H]3C(C)(C)Oc2c1)C(O)=O	AJA	(6ar,10ar)-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydro-6h-benzo[c]chromene-9-carboxylic acid
Cn1cnnc1Sc2ccc(N)c(c2)C(=O)Nc3scc(C)n3	AJB	2-amino-n-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4h-1,2,4-triazol-3-yl)sulfanyl]benzamide
OC(=O)c1cc(Br)ccc1N[C@@H]2CCCNC2	AJD	5-bromo-2-[(3r)-piperidin-3-ylamino]benzoic acid
N[C@H]1CN(C[C@@H]1C(O)=O)C(=O)CCC(O)=O	AJE	(3s,4r)-4-amino-1-(3-carboxypropanoyl)pyrrolidine-3-carboxylic acid
COC(=O)[C@H](Cc1ccccc1)NC(=O)c2cccc(c2)C(C)=O	AJF	methyl (2s)-2-[(3-ethanoylphenyl)carbonylamino]-3-phenyl-propanoate
CC(=O)N=C1Nc2ccc(cc2S1)C#N	AJG	n-(6-cyano-3h-1,3-benzothiazol-2-ylidene)ethanamide
N[C@@H](CC(=O)N1CCCN(CC1)C(=O)c2ccc(cc2)C(O)=O)Cc3cc(F)c(F)cc3F	AJH	4-({4-[(3r)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl}carbonyl)benzoic acid
Cn1cnnc1Sc2ccc(Sc3ccc(F)cc3)c(n2)C(=O)Nc4scc(C)n4	AJI	3-[(4-fluorophenyl)sulfanyl]-n-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4h-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
CN1CCC(CC1)c2noc(n2)c3ccc(O)cc3	AJJ	4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
Clc1cc(C[NH2+]CCc2[nH]ccc2)ccc1c3ccccc3	AJK	(3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{h}-pyrrol-2-yl)ethyl]azanium
COc1cc2CCN(C=O)[C@@H](Cc3c[nH]c4ccccc34)c2cc1OC	AJL	(1s)-1-[(1h-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1h)-carbaldehyde
CN1[C@H]2[C@@H]3C[C@H]4C[C@H](O)N3[C@H]5C[C@@]2([C@H](O)[C@@H]45)c6ccccc16	AJM	ajmaline
COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12	AJN	ajmalicine
CN(CC#N)CC(=O)Nc1cccc(C)n1	AJO	2-[cyanomethyl(methyl)amino]-n-(6-methylpyridin-2-yl)ethanamide
C[C@@H]1CC[C@@]2(OC1)O[C@H]3[C@@H](O)[C@H]4[C@@H]5CC[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H]%10O)[C@H](O)[C@H]7O)[C@H](O)C[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C	AJP	digitonin
C[n+]1cn([C@@H]2O[C@H](CS[P](O)(=O)O[P@@](S)(=O)O[P](O)(=O)SC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)N=C(N)Nc45)[C@@H](O)[C@H]2O)c6N=C(N)NC(=O)c16	AJQ	[(2~{s},3~{s},4~{r},5~{r})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{h}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(2~{s},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-3~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl]oxy-phosphinic acid
COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(CCO)CCO)cc1	AJR	2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9h-purin-2-yl]azanediyl}di(ethan-1-ol)
O=C(NC1CCN(CC1)C(=O)Nc2nccnc2C(=O)NC3Cc4ccccc4C3)[C@@H]5CCCN5	AJT	~{n}-(2,3-dihydro-1~{h}-inden-2-yl)-3-[[4-[[(2~{s})-pyrrolidin-2-yl]carbonylamino]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide
OC(=O)c1ccc2OCCOCCOCCOCCOCCOc2c1	AJU	2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-carboxylic acid
ONC1=C2C=CC=C(F)C2=NC1=O	AJV	7-fluoro-3-(hydroxyamino)-2h-indol-2-one
O=C1CCc2ccc(OCCCCN3CCN(CC3)c4ccccc4)cc2N1	AJW	7-[4-(4-phenylpiperazin-1-yl)butoxy]-3,4-dihydro-1h-quinolin-2-one
COc1cc2CCN(C=O)[C@@H](CCCc3c[nH]c4ccccc34)c2cc1OC	AJX	(1s)-1-[3-(1h-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1h)-carbaldehyde
Cc1cc\2c(NC(=O)C\2=N\O)cc1Br	AJY	(3z)-6-bromo-3-(hydroxyimino)-5-methyl-1,3-dihydro-2h-indol-2-one
Oc1cccc(c1)c2nc3ccsc3c(n2)N4CCOCC4	AJZ	3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
COc1cc2CCN(C=O)[C@@H](CCc3c[nH]c4cc(F)ccc34)c2cc1OC	AK0	(1s)-1-[2-(6-fluoro-1h-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1h)-carbaldehyde
FC(F)(F)c1cccc(NC(=O)Nc2sc(CCNc3ncnc4ccsc34)cn2)c1	AK1	1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea
Clc1cccc(NC(=O)Nc2sc(CCNc3ncnc4ccsc34)cn2)c1	AK2	1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea
Cn1ncc2ncnc(NCCc3sc(NC(=O)Nc4cccc(c4)C(F)(F)F)nc3)c12	AK3	1-(5-{2-[(1-methyl-1h-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
OC(=O)Cn1ncc2ncnc(NCCc3sc(NC(=O)Nc4cccc(Cl)c4)nc3)c12	AK4	(7-{[2-(2-{[(3-chlorophenyl)carbamoyl]amino}-1,3-thiazol-5-yl)ethyl]amino}-1h-pyrazolo[4,3-d]pyrimidin-1-yl)acetic acid
COc1ccc(cc1NC(=O)CCSc2ncnc(N)c2Br)C(=O)Nc3ccccc3	AK5	3-({3-[(6-amino-5-bromopyrimidin-4-yl)sulfanyl]propanoyl}amino)-4-methoxy-n-phenylbenzamide
COc1ccc(cc1NC(=O)CCSCc2cnc3[nH]ccc3c2)C(=O)Nc4ccccc4	AK6	4-methoxy-n-phenyl-3-({3-[(1h-pyrrolo[2,3-b]pyridin-5-ylmethyl)sulfanyl]propanoyl}amino)benzamide
Nc1ncnc(NCCc2sc(NC(=O)Nc3cccc(c3)C(F)(F)F)nc2)c1Br	AK7	1-(5-{2-[(6-amino-5-bromopyrimidin-4-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CNc1nccc(n1)c2cccnc2Oc3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)cc3C	AK8	1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@@H]3C[C@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5C1	AKA	10-decarboxymethylaclacinomycin a (dcmaa)
CC(=O)[C@H](N)C(O)=O	AKB	2-amino-3-ketobutyric acid
CCOCCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]2(Cc3ccccc3)NC=C([C@@H]4[C@@H]5OC(=O)N[C@@H]5c6ccccc46)C2=O	AKC	2-ethoxyethyl (1s,2s)-3-{(2s)-4-[(3as,8s,8ar)-2-oxo-3,3a,8,8a-tetrahydro-2h-indeno[1,2-d][1,3]oxazol-8-yl]-2-benzyl-3-oxo-2,3-dihydro-1h-pyrrol-2-yl}-1-benzyl-2-hydroxypropylcarbamate
[O-]C(=O)c1cc(Br)ccc1N[C@H]2CCCNC2	AKD	5-bromo-2-[(3s)-piperidin-3-ylamino]benzoate
OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3ccccc3C(=O)c12	AKE	1,4-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione
CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c3csc(n3)c4ccc(F)c(O)c4	AKF	(1r,3s,4r)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluoro-3-hydroxyphenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate
OC(=O)CCC(=O)C(O)=O	AKG	2-oxoglutaric acid
OC(=O)c1cccc2ccoc12	AKH	1-benzofuran-7-carboxylic acid
O=C(Nc1ccccc1)Nc2ccc(CCNc3ncnc4oc(c5ccccc5)c(c6ccccc6)c34)cc2	AKI	1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
CC(C)CC(=O)c1ccc(OC(F)F)c(O[C@H]2CCOC2)c1	AKJ	1-[4-(difluoromethoxy)-3-{[(3s)-oxolan-3-yl]oxy}phenyl]-3-methylbutan-1-one
C\C=C/N	AKK	(1z)-prop-1-en-1-amine
N[C@@H](CC(O)=O)C(=O)CCl	AKL	3-amino-5-chloro-4-oxopentanoic acid
C[C@H]1O[C@@H](C[C@](C)(N)C1(O)O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O	AKM	[(2r,4s,6r)-4-azanyl-4,6-dimethyl-5,5-bis(oxidanyl)oxan-2-yl] [[(2r,3s,5r)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O	AKN	(2s)-n-[(1r,2s,3s,4r,5s)-4-[(2r,3r,4s,5s,6r)-6-(aminomethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-azanyl-2-[(2s,3r,4s,5s ,6r)-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-4-azanyl-2-oxidanyl-butanamide
COc1cc2CCN(C=O)[C@@H](CCc3c[nH]c4cc(C)ccc34)c2cc1OC	AKO	(1s)-6,7-dimethoxy-1-[2-(6-methyl-1h-indol-3-yl)ethyl]-3,4-dihydroisoquinoline-2(1h)-carbaldehyde
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC=C)C(O)(O)C(=O)N[C@@H](Cc3ccc(O[P](O)(O)=O)cc3)C(O)=O	AKP	n-(pyrazin-2-ylcarbonyl)leucylisoleucyl-n~1~-{1-[2-({1-carboxy-2-[4-(phosphonooxy)phenyl]ethyl}amino)-1,1-dihydroxy-2-oxoethyl]but-3-enyl}-3-cyclohexylalaninamide
C[C@H]1C[C@@H](Nc2ncc(Cl)cn2)c3cc(ccc3N1C(C)=O)C(N)=O	AKQ	(2s,4r)-1-acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide
OC(=O)C=C	AKR	acrylic acid
CCCCCC(=O)NCCCCC#C	AKS	n-(hex-5-yn-1-yl)hexanamide
CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3C1	AKT	10-decarboxymethylaclacinomycin t (dcmat)
COc1cc2CCN(C=O)[C@@H](CCc3c[nH]c4ccccc34)c2cc1OC	AKU	(1s)-1-[2-(1h-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1h)-carbaldehyde
CC[C@H](O)C[C@@H](O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O)OC	AKV	{3-[(1r,3s)-1,3-dihydroxypentyl]-4,5,9,10-tetrahydroxy-2-anthryl}acetate
C[n+]1cn([C@@H]2O[C@H](CS[P](O)(=O)O[P](O)(=O)O[P](O)(=O)SCC3OC(C(O)C3O)n4cnc5C(=O)NC(=Nc45)N)[C@@H](O)[C@H]2O)c6NC(=NC(=O)c16)N	AKW	[(2~{s},3~{s},4~{r},5~{r})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{h}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(3~{r},4~{s})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-phosphinic acid
C[C@H](CCCC(O)(Cc1ccccc1)Cc2ccccc2)[C@H]3CC[C@H]4C(/CCC[C@]34C)=C/C=C5\C[C@@H](O)C(=C)[C@H](O)C5	AKX	(1r,3r)-5-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(2r)-6-oxidanyl-7-phenyl-6-(phenylmethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@@H]3C[C@@H](O)[C@@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5[C@H]1C(=O)OC	AKY	methyl (2s,4r)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-o-{2,6-dideoxy-4-o-[(2s,6s)-6-methyl-5-oxotetrahydro-2h-pyran-2-yl]-alpha-d-lyxo-hexopyranosyl}-3-(dimethylamino)-d-ribo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-c arboxylate
N[C@@H](CC(O)=O)C(O)O	AKZ	(3s)-3-amino-4,4-dihydroxybutanoic acid
[Al+3]	AL	aluminum ion
N[C@@H](CN(O)N=O)C(O)=O	AL0	3-[hydroxy(nitroso)amino]-l-alanine
COc1cccc(c1)N2CCc3cc(sc3[S]2(=O)=O)[S](N)(=O)=O	AL1	3,,4-dihydro-2-(3-methoxyphenyl)-2h-thieno-[3,2-e]-1,2-thiazine-6-sulfonamide-1,1-dioxide
COc1ccc(cc1)N2C[C@H](O)c3cc(sc3[S]2(=O)=O)[S](N)(=O)=O	AL2	3,4-dihydro-4-hydroxy-2-(4-methoxyphenyl)-2h-thieno[3,2-e]-1,2-thiazine-6-sulfonamide-1,1-dioxide
N[S](=O)(=O)c1sc2c(c1)[C@@H](O)CN(Cc3sccc3)[S]2(=O)=O	AL3	3,4-dihydro-4-hydroxy-2-(2-thienymethyl)-2h-thieno[3,2-e]-1,2-thiazine-6-sulfonamide-1,1-dioxide
CCN[C@H]1CN(CCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O	AL4	(r)-4-ethylamino-3,4-dihydro-2-(2-methoylethyl)-2h-thieno[3,2-e]-1,2-thiazine-6-sulfonamide-1,1-dioxide
Cc1ccc(CN[S](=O)(=O)c2sc(cc2)[S](N)(=O)=O)cc1	AL5	thiophene-2,5-disulfonic acid 2-amide-5-(4-methyl-benzylamide)
COc1cccc(c1)N2C=Cc3cc(sc3[S]2(=O)=O)[S](N)(=O)=O	AL6	2-(3-methoxyphenyl)-2h-thieno-[3,2-e]-1,2-thiazine-6-sulfinamide-1,1-dioxide
CN[C@@H]1CN(c2cccc(OC)c2)[S](=O)(=O)c3sc(cc13)[S](N)(=O)=O	AL7	(s)-3,4-dihydro-2-(3-methoxyphenyl)-4-methylamino-2h-thieno[3,2-e]-1,2-thiazine-6-sulfonamide-1,1-dioxide
CN[C@H]1CN(c2cccc(OC)c2)[S](=O)(=O)c3sc(cc13)[S](N)(=O)=O	AL8	(r)-3,4-dihydro-2-(3-methoxyphenyl)-4-methylamino-2h-thieno[3,2-e]-1,2-thiazine-6-sulfonamide-1,1-dioxide
COc1ccc(CN[S](=O)(=O)c2sc(cc2)[S](N)(=O)=O)cc1	AL9	n-[(4-methoxyphenyl)methyl]2,5-thiophenedesulfonamide
C[C@H](N)C(O)=O	ALA	alanine
C[C@H]([NH-])C([O-])=O	ALA_LEO2	l-alaline c-terminal deprotonated fragment
C[C@H]([NH-])C(O)=O	ALA_LEO2H	l-alaline c-terminal protonated fragment
C[C@H](N)C(O)=O	ALA_LFOH	l-alaline free neutral
C[C@H]([NH3+])C([O-])=O	ALA_LFZW	l-alaline free zwitterion
C[C@H]([NH-])[C-]=O	ALA_LL	l-alaline-linking embedded fragment
C[C@H]([NH3+])[C-]=O	ALA_LSN3	l-alaline n-terminal protonated fragment
CN1C(=O)N(C=CC1=NC(N)=O)[C@@H]2S[C@@H]([C@@H](O)[C@@H]2O)[C@H](O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]3CCC[N@@](O[Fe]4O[N@](CCC[C@@H](N)C(=O)N[C@H](CCC[N@@](O4)C(=O)C)C(=O)N3)C(=O)C)C(=O)C)C(O)=O	ALB	delta-2-albomycin a1
N[C@@H](CC1CCCCC1)C(O)=O	ALC	2-amino-3-cyclohexyl-propionic acid
CC(C)C[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	ALD	n-[(benzyloxy)carbonyl]-l-leucyl-n-[(2s)-1-hydroxy-4-methylpentan-2-yl]-l-leucinamide
CNC[C@H](O)c1ccc(O)c(O)c1	ALE	l-epinephrine
F[Al-](F)(F)F	ALF	tetrafluoroaluminate ion
NC(=N)NCCCC(O)=O	ALG	4-carbamimidamidobutanoic acid
CCCCc1c([nH]c2nccnc12)c3ccc(O)cc3	ALH	6-phenyl[5h]pyrrolo[2,3-b]pyrazine
OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2N=C(O[C@@H]12)N=C	ALI	methyl n-acetyl allosamine
NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=O)C4=C3S[Mo](O)(=O)S4)C(=O)N1	ALIS7	(molybdopterin-s,s)-oxo-molybdenum
NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O	ALJ	cyclo-(l-arginine-l-proline) inhibitor
CO[P](O)(=O)[C@H](C)O	ALK	methoxy-[(1~{r})-1-oxidanylethyl]phosphinic acid
OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	ALL	beta-d-allopyranose
C[C@H](N)C(C)=O	ALM	1-methyl-alaninal
N[C@@H](Cc1cccc2ccccc12)C(O)=O	ALN	naphthalen-2-yl-3-alanine
C[C@H](O)[C@H](N)C(O)=O	ALO	allo-threonine
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@@H](CO)C(O)=O	ALP	2-(1-carboxy-2-hydroxy-ethyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid
CC(C)C(O)=O	ALQ	2-methyl-propionic acid
OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23	ALR	alrestatin
N[C@@H]([C@@H](O)O[S](O)(=O)=O)C(O)=O	ALS	(3s)-3-(sulfooxy)-l-serine
C[C@H](N)C(O)=S	ALT	thioalanine
CO[P@](O)(=O)C(C)=O	ALU	methyl hydrogen (s)-acetylphosphonate
C[C@H](N)C(O)O	ALV	(2s)-2-aminopropane-1,1-diol
CCC[S@](=O)c1ccc2[nH]c(NC(=O)OC)nc2c1	ALW	methyl 5-(propylsulfinyl)-1h-benzimidazol-2-ylcarbamate
OC[C@H]1O[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O	ALX	2-o-phosphono-alpha-d-glucopyranose
CC(=O)NCCCC[C@H](N)C(O)=O	ALY	n(6)-acetyllysine
NCCCCNNC(=O)[C@@H]1CCCN1C(=O)OCc2ccccc2	ALZ	2-[n'-(4-amino-butyl)-hydrazinocarbonyl]-pyrrolidine-1-carboxylic acid benzyl ester
[Am+3]	AM	americium ion
COc1cc(Nc2ncnc(n2)n3c(Nc4ccccc4)nc5ccccc35)cc(OC)c1OC	AM0	n-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}-1h-benzimidazol-2-amine
Cc1onc(C(O)=O)c1CC(N)C(O)=O	AM1	(s)-2-amino-3-(3-carboxy-5-methylisoxazol-4-yl)propionic acid
CN[C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O	AM2	apramycin
CCCCCCCCN=C1OC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)N12	AM3	(3z,5s,6r,7s,8s,8ar)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
C[S](=O)(=O)c1ccc(cc1)C(N)=N	AM4	4-(methylsulfonyl)benzenecarboximidamide
CN1CCN(CC1)c2ccc(Nc3ncc(NC(=O)c4cc(ccc4C)C(=O)Nc5cccc(c5)C(F)(F)F)cn3)cc2	AM5	4-methyl-n~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-n~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CN1CCN(CC1)c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccc(c5C)C(F)(F)F)ccc4C)cn3)cc2	AM6	2-methyl-n-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide
COc1cc2c(Oc3ccc(cc3F)C4=CN=C(Cc5ccccc5)N(C)C4=O)ccnc2cc1OCCCN6CCOCC6	AM7	2-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-3-methylpyrimidin-4(3h)-one
CN(c1cccc(Cl)c1)[S](=O)(=O)C2=CC3=C(Cc4[nH]c(C)c(C)c4C)C(=O)N=C3C=C2	AM8	n-(3-chlorophenyl)-n-methyl-2-oxo-3-[(3,4,5-trimethyl-1h-pyrrol-2-yl)methyl]-2h-indole-5-sulfonamide
CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(c5nc6ccccc6n5c4n3)c7c(C)cccc7C)cc2	AM9	6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6h)-one
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@](C)(CC(O)=O)C(O)=O)c1O	AMA	2-[(3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl)-amino]-2-methyl-succinic acid
CO\C=C/[C@H](N)C(O)=O	AMB	l-2-amino-4-methoxy-cis-but-3-enoic acid
[NH3+]CC1CCCCC1	AMC	aminomethylcyclohexane
N[C@@H](CC(O)=O)C(=O)O[P@](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc23	AMD	aspartyl-2'-deoxy-adenosine-5'-monophosphate
CSCC[C@H](NC(C)=O)C(O)=O	AME	n-acetylmethionine
CCCCCCCCN=C1SC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)N12	AMF	(3z,5s,6r,7s,8r,8as)-3-(octylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	AMG	methyl alpha-d-galactopyranoside
NC[C@@H]1CC[C@H](CC1)C(O)=O	AMH	trans-4-aminomethylcyclohexane-1-carboxylic acid
CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1	AMI	allosamizoline
COC[C@H](NC(C)=O)C(=O)NCc1ccccc1	AMJ	n~2~-acetyl-n-benzyl-o-methyl-l-serinamide
CCCCCN	AML	amylamine
CC(C)C[C@H](C[Si](O)(O)CN)C=O	AMM	(2s)-2-{[(aminomethyl)(dihydroxy)silyl]methyl}-4-methylpentanal
CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CN)C(O)=O	AMN	methyl 5-acetamido-9-amino-3,5,9-trideoxy-d-glycero-alpha-d-galacto-non-2-ulopyranosidonic acid
N[C@@H](CC(O)=O)C(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	AMO	aspartyl-adenosine-5'-monophosphate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	AMP	adenosine monophosphate
Cc1onc(O)c1C[C@H](N)C(O)=O	AMQ	(s)-alpha-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid
NC(=N)NC(=O)c1nc(Cl)c(N)nc1N	AMR	3,5-diamino-n-(aminoiminomethyl)-6-chloropyrazinecarboxamide
Nc1ccc(cc1[Hg])[S](N)(=O)=O	AMS	3-mercuri-4-aminobenzenesulfonamide
Nc1sccn1	AMT	2-aminothiazole
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O	AMU	n-acetyl-beta-muramic acid
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(O)=O)[C@H]1NC(C)=O	AMV	methyl 2-acetamido-3-o-[(1r)-1-carboxyethyl]-2-deoxy-beta-d-glucopyranoside
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[W](O)(O)=O)[C@@H](O)[C@H]3O	AMW	adenosine monotungstate
CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCCC(N)=O	AMX	amidocarboxymethyldethia coenzyme *a
CCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@H](C)OC1=O	AMY	antimycin
NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1N	AMZ	aminoimidazole 4-carboxamide ribonucleotide
CCC[C@H](NC(C)=O)C(O)=O	AN0	n-acetyl-l-norvaline
Cc1c2ccccc2c(CCC(O)=O)c3ccccc13	AN1	3-(10-methyl-anthracen-9-yl)-propionic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](N)(O)=O)[C@@H](O)[C@H]3O	AN2	amp phosphoramidate
c1ccc2cc3ccccc3cc2c1	AN3	anthracene
C1CCC(=NC1)c2cccnc2	AN4	3,4,5,6-tetrahydro-2,3'-bipyridine
NCCCCC(=O)c1cccnc1	AN5	5-amino-1-pyridin-3-ylpentan-1-one
CCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	AN6	5'-{[(3s)-3-amino-3-carboxypropyl](ethyl)amino}-5'-deoxyadenosine
Cc1ncc(CO[P](O)(O)=O)c(/C=C/C(=O)C(O)=O)c1O	AN7	(3e)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-2-oxobut-3-enoic acid
CCCCCCC[C@H](N)C(O)=O	AN8	(2s)-2-aminononanoic acid
CCN(CC)CCC(=O)Nc1cccc2C(=O)c3c(NC(=O)CCN(CC)CC)cccc3C(=O)c12	AN9	1,5-bis[3-(diethylamino)propionamido]anthracene-9,10-dione
CO[C@@]1(C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O	ANA	methyl 4-o-acetyl-5-acetamido-3,5-dideoxy-d-glycero-alpha-d-galacto-non-2-ulopyranosidonic acid
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O	ANB	androsta-1,4-diene-3,17-dione
Nc1cccc2cc3ccccc3cc12	ANC	anthracen-1-ylamine
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O	AND	3-beta-hydroxy-5-androsten-17-one
Nc1ncnc2[nH]cnc12	ANE	adenine
Oc1c2ccccc2cc3ccccc13	ANF	anthrone
NC1=Nc2[nH]c(N)nc2C(=O)N1	ANG	8-aminoguanine
COC(=O)[C@H](Cc1cccc(c1)C(N)=N)NC(=O)CN[S](=O)(=O)c2ccc(C)cc2	ANH	methyl n-[(4-methylphenyl)sulfonyl]glycyl-3-[amino(imino)methyl]-d-phenylalaninate
Nc1ccc(cc1)C(F)(F)F	ANI	4-(trifluoromethyl)aniline
CCCCCC[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O	ANJ	(2r,3s,6s,7r,8r)-3-{[3-(formylamino)-2-hydroxybenzoyl]amino}-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl (2s)-2-methylbutanoate
Nc1ncnc2n(cnc12)[C@H]3O[C@@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@H](O)[C@@H]3O	ANK	9-{5-o-[(r)-hydroxy{[(s)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-beta-l-ribofuranosyl}-9h-purin-6-amine
Nc1ccccc1	ANL	aniline
COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1	ANM	anisomycin
COc1ccc(cc1)C(O)=O	ANN	4-methoxybenzoic acid
C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O	ANO	5-beta-androstane-3,17-dione
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O	ANP	phosphoaminophosphonic acid-adenylate ester
O=C1C(=O)c2cccc3cccc1c23	ANQ	acenaphthenequinone
CC(/C=C)=C\C=C\C(C)=C\C=C/1C(=CCCC/1(C)C)C	ANR	anhydroretinol
CN(C)c1cccc2c1cccc2[S](O)(=O)=O	ANS	5-(dimethylamino)-1-naphthalenesulfonic acid(dansyl acid)
Cc1ccc2C(=O)N3C=C(C[C@H]3[C@H](O)Nc2c1O)\C=C\C(N)=O	ANT	anthramycin
OC[C@H]1O[C@@H]2[C@@H](OC3=NC(=O)C=CN23)[C@@H]1O	ANU	2,2'-anhydro-(1-beta-d-arabinofuranosyl)uracil
N[S](O)(O)c1ccc(cc1)n2cc(COc3ccccc3)nn2	ANV	1-[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]-4-(phenoxymethyl)-1,2,3-triazole
CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(O)=O	ANW	2-amino-7-(1-methylethyl)-5-oxo-5h-chromeno[2,3-b]pyridine-3-carboxylic acid
Oc1cc(ccc1[N+]([O-])=O)[N+]([O-])=O	ANX	2,5-dinitrophenol
CCCCCCC[C@@H]1[C@@H](OC(=O)[C@H](C)CC)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O	ANY	2-methyl-butyric acid 3-(3-formylamino-2-hydroxy-benzoylamino)-8-heptyl-2,6-dimethyl-4,9-dioxo-[1,5]dioxonan-7-yl ester
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[B-]5(OCc6cc(F)ccc56)O[C@@H]34	ANZ	[(6-amino-9h-purin-9-yl)-[5-fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole]-4'yl]methyl dihydrogen phosphate
CN(C)c1ccc2cc3ccc(cc3[nH+]c2c1)N(C)C	AO	acridine orange
CC(=O)c1cccc(N[P](=O)(Oc2ccccc2)Oc3ccccc3)c1	AO0	1-[3-(diphenoxyphosphorylamino)phenyl]ethanone
CCSCC[C@H](N)[C@H](O)C(=O)N[C@@H](C)c1cccc2ccccc12	AO1	(2s,3r)-3-amino-2-hydroxy-5-(ethylsulfanyl)pentanoyl-((s)-(-)-(1-naphthyl)ethyl)amide
Cc1ccc(NNC(=O)[C@@H](O)[C@H](N)CC2CCCCC2)cc1	AO2	n'-(2s,3r)-3-amino-4-cyclohexyl-2-hydroxy-butano-n-(4-methylphenyl)hydrazide
CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H]3NC(C)=O)[C@@H](CO)[C@@H]2O1	AO3	allosamidin
OC(=O)c1ccnc(Cl)c1	AO4	2-chloropyridine-4-carboxylic acid
CC(C)SCC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1	AO5	n'-((2s,3r)-3-amino-2-hydroxy-5-(isopropylsulfanyl)pentanoyl)-n-3-chlorobenzoyl hydrazide
C[C@@H](O)CC1=C(C)C(=O)C(=O)c2c1[nH]c3ccccc23	AO6	2-methyl-1-[(2r)-2-oxidanylpropyl]-9h-carbazole-3,4-dione
OC(=O)C1=CC(=O)c2ccccc2O1	AO7	4-oxo-4h-1-benzopyran-2-carboxylic acid
OB(O)c1ccccc1CNCCN[S](=O)(=O)c2cccc3cnccc23	AO8	[2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CNC(=O)c3cnc4sccn34)[C@@H](O)[C@H]2O	AO9	5'-deoxy-5'-[(imidazo[2,1-b][1,3]thiazol-5-ylcarbonyl)amino]cytidine
NOCC(O)=O	AOA	(aminooxy)acetic acid
NC1=Nc2[nH]c(\C=C\c3ccccc3)c(C#N)c2C(=O)N1	AOB	(e)-2-amino-4-oxo-6-styryl-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#C)[C@@H](O)[C@H]3O	AOC	5'-o-prop-2-yn-1-yladenosine
OC(=O)[C@@H]1CCC[C@@H](C1)Nc2ccc(Br)cc2C(O)=O	AOD	5-bromo-2-{[(1s,3r)-3-carboxycyclohexyl]amino}benzoic acid
CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]13	AOE	n-butyl-11-[(7r,8r,9s,13s,14s,17s)-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6h-cyclopenta[a]phenanthren-7-yl]-n-methylundecanamide
NC1=C(N[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)NC(=O)NC1=O	AOF	n-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-5-o-phosphono-beta-d-ribofuranosylamine
CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O	AOG	octyl 3-amino-3-deoxy-beta-d-galactopyranoside
CCC1=C(C)C2=[N@@-]3C1=Cc4n5c(C=C6C(=C7C(=O)[C@H](C(=O)OC)C8=C9[C@@H](CCC(=O)OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](C)C(=C2)[N@]9[Mg]35[N@-]6=C78)C)c([C@H](C)O)c4C	AOH	8(1)-oh-chlorophyll af
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O	AOI	androsterone
Fc1ccc2[nH]cc([C@H]3CC(=O)NC3=O)c2c1	AOJ	(3r)-3-(5-fluoro-1h-indol-3-yl)pyrrolidine-2,5-dione
CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(C)cc4n3)cc2Cl	AOK	~{n}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methyl-1~{h}-benzimidazol-2-yl)ethanamine
N[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	AOL	(1r,2r,3s,4s,5r)-5-aminocyclopentane-1,2,3,4-tetrol
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O	AOM	5-alpha-androstane-3-beta,17beta-diol
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@H]2O	AON	5-alpha-androstane-3-beta,17-alpha-diol
CCNc1nc(NC(C)C)nc(OC)n1	AOO	n-ethyl-6-methoxy-n'-(1-methylethyl)-1,3,5-triazine-2,4-diamine
CCCCCONCC=O	AOP	pentyloxyamino-acetaldehyde
OC1=C([C@H]2CC[C@@H](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O	AOQ	2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione
CC(=O)N[C@@H](CCCN)C(O)=O	AOR	n~2~-acetyl-l-ornithine
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O	AOS	d-allose
OC(=O)C(=O)Nc1ccccc1	AOT	2-oxidanylidene-2-phenylazanyl-ethanoic acid
CC(C)c1onc(c2c(Cl)cccc2Cl)c1C(=O)c3cn(C)c4c(cccc34)/C=C/C(O)=O	AOU	(2e)-3-{3-[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carbonyl]-1-methyl-1h-indol-7-yl}prop-2-enoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[V](O)(O)(O)=O)[C@@H](O)[C@H]3O	AOV	adp orthovanadate
CCc1ccccc1c2ccc(CNCCc3[nH]c4c(cccc4[N+]([O-])=O)n3)cc2Cl	AOW	n-{[(1m)-2-chloro-2'-ethyl[1,1'-biphenyl]-4-yl]methyl}-2-(7-nitro-1h-1,3-benzimidazol-2-yl)ethan-1-amine
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O	AOX	(3beta,5alpha)-3-hydroxyandrostan-17-one
O=C1OCCC\C1=C/Nc2ccccc2	AOY	(3e)-3-[(phenylamino)methylidene]oxan-2-one
C[C@@H](N[C@@H](Cc1c[nH]cn1)C(O)=O)C(O)=O	AOZ	histopine
Nc1ccc2ccc3cccc4ccc1c2c34	AP	n-1-aminopyrene
CC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	AP0	acetyl pyridine adenine dinucleotide, reduced
CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3)c4cc(OC)c(OC)c(OC)c4	AP1	{3-[3-(3,4-dimethoxy-phenyl)-1-(1-{1-[2-(3,4,5-trimethoxy-phenyl)-butyryl]-piperidin-2yl}-vinyloxy)-propyl]-phenoxy}-acetic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O	AP2	phosphomethylphosphonic acid adenosyl ester
CC(C)(O)[C@H]([C@@H]1N[C@@H](C(O)=O)C(C)(C)S1)C(O)=O	AP3	2-(1-carboxy-2-hydroxy-2-methyl-propyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid
NC1=NC2=C(N3[C@H](CN2)COC3=O)C(=O)N1	AP4	7-amino-3,3a,4,5-tetrahydro-8h-2-oxa-5,6,8,9b-tetraaza-cyclopenta[a]naphthalene-1,9-dione
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O	AP5	bis(adenosine)-5'-pentaphosphate
Nc1nc(N)c2N[C@@H](CNc2n1)c3ccccc3	AP6	2,4-diamino-6-phenyl-5,6,7,8,-tetrahydropteridine
Nc1[nH+]cnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	AP7	n1-protonated adenosine-5'-monophosphate
COC[C@H](N(C)C)C(=O)O[C@@H]1C\C=C\C=C\C(=O)O[C@@H](C/C=C/[C@@H](C[C@H](C)C/C=C(C)/[C@H](CC[C@@H](C)[C@@H](O)[C@@H]1C)OC)OC)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)[C@H](C)N(C)C)[C@H](C)[C@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O	AP8	(8r,9r,10r,11r,14s,18s,20s,24s)-24-{(1r,2s,3r,6r,7r,8r,9s,10e)-8-(acetyloxy)-6-[(n,n-dimethylalanyl)oxy]-11-[formyl(met hyl)amino]-2-hydroxy-1,3,7,9-tetramethylundec-10-enyl}-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxooxacyclote tracosa-3,5,15,21-tetraen-8-yl n,n,o-trimethylserinate
CC(C)[C@@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c3ncn(C(C)C)c3n1	AP9	(2s)-2-({6-[(3-amino-5-chlorophenyl)amino]-9-isopropyl-9h-purin-2-yl}amino)-3-methylbutan-1-ol
NC(=N)c1ccc(C[C@H](O)C(O)=O)cc1	APA	(2s)-3-(4-carbamimidoylphenyl)-2-hydroxypropanoic acid
Nc1cccc(c1)B(O)O	APB	m-aminophenylboronic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	APC	diphosphomethylphosphonic acid adenosyl ester
Cc1cccc(C[C@H](N)C(O)=O)c1	APD	3-methylphenylalanine
N[C@@H](Cc1ccccc1)NC(O)=O	APE	(1-amino-2-phenyl-ethyl)-carbamic acid
CC(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F	APF	1,1,1-trifluoro-3-acetamido-4-phenyl butan-2-one(n-acetyl-l-phenylalanyl trifluoromethyl ketone)
C[C@@](O)(C(O)=O)c1ccccc1	APG	atrolactic acid (2-phenyl-lactic acid)
N[C@H](Cc1ccc(cc1)C(N)=N)C(O)=O	APH	p-amidinophenyl-3-alanine
N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O	API	2,6-diaminopimelic acid
C1CC1c2cc([nH]n2)Nc3ccnc(Nc4ccc5[nH]cnc5c4)n3	APJ	n~2~-1h-benzimidazol-5-yl-n~4~-(3-cyclopropyl-1h-pyrazol-5-yl)pyrimidine-2,4-diamine
N[C@@H](CCCCN[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C=O	APK	5'-o-[(s)-{[(5s)-5-amino-6-oxohexyl]amino}(hydroxy)phosphoryl]adenosine
CC(=O)N[C@@H](Cc1ccccc1)C(O)(O)C(F)(F)F	APL	n-(1-benzyl-3,3,3-trifluoro-2,2-dihydroxy-propyl)-acetamide
N[C@@H](Cc1cccc(c1)C(N)=N)C(O)=O	APM	m-amidinophenyl-3-alanine
Nc1ncnc2n(CC(=O)N(CC[NH3+])CC(O)=O)cnc12	APN	2-aminoethylglycine-carbonylmethylene-adenine
N[C@H](C[P](O)(O)=O)C(O)=O	APO	d-2-amino-3-phosphono-propionic acid
CC(=O)N1CCCC[C@H]1C(O)=O	APP	1-acetyl-2-carboxypiperidine
CCCSCc1cc(N)cc2C(=O)NC(=Nc12)N	APQ	2,6-diamino-8-propylsulfanylmethyl-3h-quinazoline-4-one
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O	APR	adenosine-5-diphosphoribose
C[C@H](O)Cn1cnc2c(N)ncnc12	APS	9-hydroxypropyladenine, s-isomer
Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1	APT	2-amino-6-[(4-carboxy-phenylamino)-methyl]-4-hydroxy-pteridin-1-ium
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O[P](O)(O)=O)N5C=CC(=O)NC5=O)[C@H]3O	APU	adenylyl-3'-5'-phospho-uridine-3'-monophosphate
N[C@@H](CCCC(=O)N[C@H]1[C@H]2S[C@H](CO)[C@@H](N2C1=O)C(O)=O)C(O)=O	APV	6-(5-amino-5-carboxy-pentanoylamino)-3-hydroxymethyl-7-oxo-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@]4(=O)O[Mg]O[P@](N)(=O)O4)[C@@H](O)[C@H]3O	APW	{5'-o-[(r)-{[(s)-amino(hydroxy-kappao)phosphoryl]oxy}(hydroxy-kappao)phosphoryl]adenosinato(2-)}magnesium
N[C@@H]1NC[NH2+]c2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O[P](O)(O)=O	APX	2'-monophosphoadenosine-5'-diphosphoribose
NCc1ccccn1	APY	2-aminomethyl-pyridine
Nc1ccc2C(=O)NNC(=O)c2c1	APZ	4-aminophthalhydrazide
[N-]=[N+]=N[C@@H]1CC[C@@H](CC1)C2=CC(=O)c3ccc4ccccc4c3O2	AQ0	2-(cis-4-azidocyclohexyl)-4h-naphtho[1,2-b]pyran-4-one
CCCC1=CC(=O)NC(=N1)Nc2ccccc2F	AQ1	2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3h)-one
CC(C)c1[nH]c2nccc(c3ccc(cc3)[S](=O)(=O)NC4CC[S](=O)(=O)CC4)c2c1	AQ2	n-(1,1-dioxidotetrahydro-2h-thiopyran-4-yl)-4-[2-(1-methylethyl)-1h-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CNc2ccccc2O)C(O)=O)c1O	AQ3	n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-3-[(2-hydroxyphenyl)amino]-d-alanine
COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC	AQ4	[6,7-bis(2-methoxy-ethoxy)quinazoline-4-yl]-(3-ethynylphenyl)amine
C1CC[C@@]2(CCCN(C2)c3ccnc4[nH]cc(c5ccncn5)c34)NC1	AQ5	(6~{s})-8-(3-pyrimidin-4-yl-1~{h}-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane
Nc1c(cc(Nc2ccc(cc2)C(O)=O)c3C(=O)c4ccccc4C(=O)c13)N5CCN(CC5)C6CCCCC6	AQ6	4-[[4-azanyl-3-(4-cyclohexylpiperazin-1-yl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzoic acid
CCC(=O)N1CCC[C@H](C1)C(=O)N[C@@H](C)C(O)=O	AQ7	n-[(3r)-1-propanoylpiperidine-3-carbonyl]-l-alanine
CCc1ccccc1c2ccc(CNCCc3[nH]c4cccc(OC)c4n3)cc2Cl	AQ8	~{n}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(4-methoxy-1~{h}-benzimidazol-2-yl)ethanamine
C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O	AQ9	1-o-[(8alpha,9beta,10alpha,13alpha)-13-(beta-d-glucopyranosyloxy)-18-oxokaur-16-en-18-yl]-beta-d-glucopyranose
O[C@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O	AQA	4-deoxy-beta-l-threo-hex-4-enopyranuronic acid
CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(nn4c5cccc(N)c5)C(C)(C)C)cc3)c2c1	AQB	n-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1h-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(dimethylamino)butanamide
NC(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1	AQC	9,10-dioxo-9,10-dihydroanthracene-2-carboxamide
CNc1cc(OC)c(cc1Cl)C(=O)N[C@@H]2CCN(Cc3ccccc3)[C@@H]2C	AQD	nemonapride
C1CC[C@@]2(CCCN(C2)c3ccnc4[nH]cc(c5sccn5)c34)NC1	AQE	2-[4-[(6~{s})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{h}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
ClCc1[nH]c2ccccc2n1	AQF	2-(chloromethyl)-1h-benzimidazole
CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)cc1	AQG	4-{[6-(cyclohexylmethoxy)-7h-purin-2-yl]amino}-n,n-diethylbenzamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[C@H]4O[C@@H]([C@H](O)CO)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H]3O	AQH	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3r,4r,5r,6s)-6-[(1r)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2h-pyran-2-yl dihydrogen diphosphate
Oc1cc(F)cc(c1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O	AQI	(3-fluoranyl-5-oxidanyl-phenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O	AQJ	(3r,5r,6s,7s,9r,11e,13s,14r)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-d-xylo-hexopyranoside
NCCC[C@H](NCC(O)=O)C(O)=O	AQK	(2~{s})-5-azanyl-2-(2-hydroxy-2-oxoethylamino)pentanoic acid
COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OCc5ccncc5)c3C(=O)c2c1CC=C(C)C	AQL	8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one
CN1CCN(CC1)CCC(=O)Nc2ccc3ncnc(Nc4ccc(NC(=O)Nc5cc(nn5c6cccc(N)c6)C(C)(C)C)cc4)c3c2	AQM	n-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1h-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-3-(4-methylpiperazin-1-yl)propanamide
O[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1	AQN	9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
NC1=Nc2ccccc2C(=O)N1	AQO	2-aminoquinazolin-4(3h)-one
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	AQP	adenosine-5'-tetraphosphate
C[C@@H](N[C@@H](CCCN)C(O)=O)C(O)=O	AQQ	(2~{s})-5-azanyl-2-[[(2~{r})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid
CC1=C(O)C(=O)C=C2C1=CC=C3[C@@]2(C)CC[C@@]4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O	AQR	(2r,4as,6as,12br,14as,14br)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid
[NH3+]CCCN(CCC[NH3+])[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1	AQS	n,n-bis(3-aminopropyl)-2-anthraquinonesulfonamide
CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(OC)cc4n3)cc2Cl	AQT	~{n}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methoxy-1~{h}-benzimidazol-2-yl)ethanamine
CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(n1)c5cccc(N)c5	AQU	1-[1-(3-aminophenyl)-3-tert-butyl-1h-pyrazol-5-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea
C[C@H]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c4ccccc14	AQV	2-{2-oxo-2-[(4s)-2,2,4-trimethyl-3,4-dihydroquinolin-1(2h)-yl]ethyl}-1h-isoindole-1,3(2h)-dione
CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(Cl)cc4n3)cc2Cl	AQW	2-(5-chloranyl-1~{h}-benzimidazol-2-yl)-~{n}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine
Fc1ccc(cc1)n2ncc3C(=O)NC(=Nc23)SCC(=O)Nc4ccc(Br)cc4	AQX	n-(4-bromophenyl)-2-{[1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1h-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide
Cc1cc(ccc1F)c2nc3cccnn3c2c4ccnc(NC(=O)c5cc[n+]([O-])c(C)c5)c4	AQY	n-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide
COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCCC6	AQZ	n-(3-{[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino}-4-methylphenyl)-2-morpholin-4-ylisonicotinamide
[Ar]	AR	argon
N[C@@H](CCCNC(N)=[NH2+])[C@H](O)C[n+]1ccc(CC(O)=O)cc1	AR0	4-amino-1-{[amino(iminio)methyl]amino}-6-[4-(carboxymethyl)pyridinium-1-yl]-1,2,3,4,6-pentadeoxy-d-erythro-hexitol
Cn1cc(NC=O)nc1C(=O)Nc2cn(C)c(n2)C(=O)Nc3cn(C)c(n3)C(=O)NCC[NH+](C)C	AR1	(2-{[4-({4-[(4-formylamino-1-methyl-1h-imidazole-2-carbonyl)-amino]-1-methyl-1h-imidazole-2-carbonyl}-amino)-1-methyl-1 h-imidazole-2-carbonyl]-amino}-ethyl)-dimethyl-ammonium
N[C@@H](CCCNC(N)=N)C(=O)c1sc2cc(ccc2n1)C(O)=O	AR2	arginyl-benzothiazole-6-carboxylic acid
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O	AR3	cytarabine
N[C@@H](CCC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@]1(O)F)C(O)=O	AR4	2-azanyl-5-[3-fluoranyl-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-5-oxidanylidene-pentanoic acid
CC(C)(C)OC(=O)N[C@@H](CCCNC(N)=N)C(O)=O	AR5	n~2~-(tert-butoxycarbonyl)-l-arginine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O	AR6	[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl[hydroxy-[[(2r,3s,4r,5s)-3,4,5-trihydroxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
N[C@@H](CCCNC(N)=[NH2+])C(O)O	AR7	amino{[(4s)-4-amino-5,5-dihydroxypentyl]amino}methaniminium
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCOCCOCCOCCOCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)nn1)C(O)=O)C(O)=O	AR8	n-{[(1s)-1-carboxy-5-{4-[25-(2,4-dinitroanilino)-2,5,8,11,14,17,20,23-octaoxapentacosan-1-yl]-1h-1,2,3-triazol-1-yl}pentyl]carbamoyl}-l-glutamic acid
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1	AR9	(2r,4s)-n-butyl-4-[(2s,5s,7r)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide
O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O	ARA	alpha-l-arabinopyranose
O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O	ARB	beta-l-arabinopyranose
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCO	ARC	3,7,11,15-tetramethyl-hexadecan-1-ol
CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(C)/[C@@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)c5sc(C)cc5	ARD	c15-(r)-methylthienyl rapamycin
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]3C=C(CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O	ARE	acarbose derived pentasaccharide
NC=O	ARF	formamide
N[C@@H](CCCNC(N)=[NH2+])C(O)=O	ARG	arginine
NC(=[NH2+])NCCC[C@H]([NH-])C([O-])=O	ARG_LEO2	l-arginine c-terminal deprotonated fragment
NC(=[NH2+])NCCC[C@H]([NH-])C(O)=O	ARG_LEO2H	l-arginine c-terminal protonated fragment
NC(=N)NCCC[C@H]([NH-])C(O)=O	ARG_LEO2H_DHH12	l-arginine-c-terminal protonated fragment/with side chain deprotonated nh1
NC(=N)NCCC[C@H]([NH-])C(O)=O	ARG_LEO2H_DHH22	l-arginine-c-terminal protonated fragment/with side chain deprotonated nh2
NC(=[NH2+])NCCC[C@H]([NH-])C(O)=O	ARG_LEO2H_RNH1	l-arginine-c-terminal protonated fragment/side chain resonance alternate
NC(=N)NCCC[C@H]([NH-])C([O-])=O	ARG_LEO2_DHH12	l-arginine-c-terminal deprotonated fragment/with side chain deprotonated nh1
NC(=N)NCCC[C@H]([NH-])C([O-])=O	ARG_LEO2_DHH22	l-arginine-c-terminal deprotonated fragment/with side chain deprotonated nh2
NC(=[NH2+])NCCC[C@H]([NH-])C([O-])=O	ARG_LEO2_RNH1	l-arginine-c-terminal deprotonated fragment/side chain resonance alternate
N[C@@H](CCCNC(N)=[NH2+])C(O)=O	ARG_LFOH	l-arginine free neutral
N[C@@H](CCCNC(N)=N)C(O)=O	ARG_LFOH_DHH12	l-arginine-free neutral/with side chain deprotonated nh1
N[C@@H](CCCNC(N)=N)C(O)=O	ARG_LFOH_DHH22	l-arginine-free neutral/with side chain deprotonated nh2
N[C@@H](CCCNC(N)=[NH2+])C(O)=O	ARG_LFOH_RNH1	l-arginine-free neutral/side chain resonance alternate
NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O	ARG_LFZW	l-arginine free zwitterion
NC(=N)NCCC[C@H]([NH3+])C([O-])=O	ARG_LFZW_DHH12	l-arginine-free zwitterion/with side chain deprotonated nh1
NC(=N)NCCC[C@H]([NH3+])C([O-])=O	ARG_LFZW_DHH22	l-arginine-free zwitterion/with side chain deprotonated nh2
NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O	ARG_LFZW_RNH1	l-arginine-free zwitterion/side chain resonance alternate
NC(=[NH2+])NCCC[C@H]([NH-])[C-]=O	ARG_LL	l-arginine-linking embedded fragment
NC(=N)NCCC[C@H]([NH-])[C-]=O	ARG_LL_DHH12	l-arginine-linking embedded fragment/with side chain deprotonated nh1
NC(=N)NCCC[C@H]([NH-])[C-]=O	ARG_LL_DHH22	l-arginine-linking embedded fragment/with side chain deprotonated nh2
NC(=[NH2+])NCCC[C@H]([NH-])[C-]=O	ARG_LL_RNH1	l-arginine-linking embedded fragment/side chain resonance alternate
NC(=[NH2+])NCCC[C@H]([NH3+])[C-]=O	ARG_LSN3	l-arginine n-terminal protonated fragment
NC(=N)NCCC[C@H]([NH3+])[C-]=O	ARG_LSN3_DHH12	l-arginine-n-terminal protonated fragment/with side chain deprotonated nh1
NC(=N)NCCC[C@H]([NH3+])[C-]=O	ARG_LSN3_DHH22	l-arginine-n-terminal protonated fragment/with side chain deprotonated nh2
NC(=[NH2+])NCCC[C@H]([NH3+])[C-]=O	ARG_LSN3_RNH1	l-arginine-n-terminal protonated fragment/side chain resonance alternate
C[C@@H]1CN1C2=CC(=O)c3n(C)c(c4ccccc4)c(CO)c3C2=O	ARH	3-(hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)-2-phenyl-1h-indole-4,7-dione
C[C@H]1O[C@@H](O)CC[C@H]1OC(C)=O	ARI	(2r,3r,6r)-6-hydroxy-2-methyltetrahydro-2h-pyran-3-yl acetate
Nc1ncnc2n(cnc12)[C@@H]3C[C@H](CO)C(=O)[C@H]3O	ARJ	(2s,3r,5r)-3-(6-amino-9h-purin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentanone
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)nn1)C(O)=O)C(O)=O	ARK	n-({(1s)-1-carboxy-5-[4-({2-[2-(2,4-dinitroanilino)ethoxy]ethoxy}methyl)-1h-1,2,3-triazol-1-yl]pentyl}carbamoyl)-l-glutamic acid
CC(/C=C/C=C(\C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=C\C(O)=O	ARL	7-(3,5-ditert-butylphenyl)-3-methylocta-2,4,6-trienoic acid
CC(=O)[C@@H](N)CCCNC(N)=N	ARM	deoxy-methyl-arginine
N=CCCCC=O	ARN	1-imino-5-pentanone
N[C@@H](C[C@@H](O)CNC(N)=[NH2+])C(O)=O	ARO	c-gamma-hydroxy arginine
C[C@@H](O)Cn1cnc2c(N)ncnc12	ARP	9-hydroxypropyladenine, r-isomer
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[N@@+](C)(Cc2ccccc2)NC(=O)c3ccccc3	ARQ	benzoylamino-benzyl-methyl-[2-hydroxy-3-[1-methyl-ethyl-oxy-n-formamidyl]-4-phenyl-butyl]-ammonium
Clc1cccc(CNCCc2ccc(NC(=N)c3sccc3)cc2)c1	ARR	n-(4-{2-[(3-chlorobenzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
[As]	ARS	arsenic
[O-][As]([O-])([O-])=O	ART	arsenate
CCN(CC)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)C(Br)(Br)[P](O)(O)=O)[C@@H](O)[C@H]3O	ARU	5'-o-[(r)-{[(r)-[dibromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-n,n-diethyladenosine
N[C@@H](CCCNC(N)=[NH+]CC=C)C(O)=O	ARV	5-n-allyl-arginine
CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	ARW	methyl beta-d-arabinopyranoside
NC(=N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(N)=O	ARX	(2s,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-n-(6-{[(1r)-4-carbamimidamido-1-{[(1r)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]amino}-6-oxohexyl)-3,4-dihydroxytetrahydrofuran-2-carboxamide
N[S](=O)(=O)c1sc(NC(=O)[C]23C[CH]4C[CH]([CH2]C([CH2]4)C2)C3)nn1	ARZ	(3s,5s,7s)-n-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=S)O3	AS	2-deoxy-adenosine-5'-thio-monophosphate
COC[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)\C=N\O)OC	AS0	4-[(11beta,17beta)-17-methoxy-17-(methoxymethyl)-3-oxoestra-4,9-dien-11-yl]benzaldehyde oxime
N[C@@H](CCCN=C(N)N[C@@H](CC(O)=O)C(O)=O)C(O)=O	AS1	argininosuccinate
N[C@H](CC=O)C(O)=O	AS2	(2r)-2-amino-4-oxobutanoic acid
CCCc1cc(C)cc(N)n1	AS3	4-methyl-6-propylpyridin-2-amine
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@]4(C[C@H](O)[C@H]23)C=O	AS4	aldosterone
CC(C)N(c1ccnc(Nc2cc(cc(c2)[S](C)(=O)=O)N3CCOCC3)n1)c4cc(CO)ccc4C	AS6	{4-methyl-3-[(1-methylethyl)(2-{[3-(methylsulfonyl)-5-morpholin-4-ylphenyl]amino}pyrimidin-4-yl)amino]phenyl}methanol
N[C@@H](CC(=O)NCc1ccc(cc1)C#N)C(O)=O	AS7	n4-(4-cyanobenzyl)-l-asparagine
CC(=O)O[S](O)(=O)=O	AS8	acetylsulfate
C[P@](O)(=O)N[C@@H](CC(O)=O)C(O)=O	AS9	n-[hydroxy(methyl)phosphoryl]-l-aspartic acid
N[C@@H](CC(O)=O)C=O	ASA	aspartic aldehyde
N[C@@H](CC(=O)OCC(O)=O)C(O)=O	ASB	aspartic acid-4-carboxymethyl ester
OC[C@H](O)[C@H]1OC(=O)C(=C1O)O	ASC	ascorbic acid
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O	ASD	4-androstene-3-17-dione
CC(=O)NCCc1c[nH]c2ccc(O)cc12	ASE	n-acetyl serotonin
CCCC[S](=O)(=O)CCC(O)=O	ASF	3-(butylsulphonyl)-propanoic acid
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O[S](O)(=O)=O)[C@@H]1O	ASG	2-acetamido-2-deoxy-4-o-sulfo-beta-d-galactopyranose
Clc1cnc2n1cc(nc2Nc3ccc(cc3)N4CCOCC4)c5cccnc5	ASH	3-chloro-n-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine
N[C@@H](CC(O)=O)C([O-])=O	ASI	l-iso-aspartate
N[C@H](CO)CC(O)=O	ASJ	(3s)-3-amino-4-hydroxybutanoic acid
CC(=O)[C@@H](N)CC(O)=O	ASK	dehydroxymethylaspartic acid
CC(OC(=O)CC(N)C(O)=O)C(O)=O	ASL	aspartic acid-4-carboxyethyl ester
N[C@@H](CC(=O)n1cccc1)C(O)=O	ASM	2-amino-4-oxo-4(1h-pyrrol-1-yl)butanoic acid
N[C@@H](CC(N)=O)C(O)=O	ASN	asparagine
NC(=O)C[C@H]([NH-])C([O-])=O	ASN_LEO2	l-asparagine c-terminal deprotonated fragment
NC(=O)C[C@H]([NH-])C(O)=O	ASN_LEO2H	l-asparagine c-terminal protonated fragment
N[C@@H](CC(N)=O)C(O)=O	ASN_LFOH	l-asparagine free neutral
NC(=O)C[C@H]([NH3+])C([O-])=O	ASN_LFZW	l-asparagine free zwitterion
NC(=O)C[C@H]([NH-])[C-]=O	ASN_LL	l-asparagine-linking embedded fragment
NC(=O)C[C@H]([NH3+])[C-]=O	ASN_LSN3	l-asparagine n-terminal protonated fragment
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	ASO	1,5-anhydro-d-glucitol
N[C@@H](CC(O)=O)C(O)=O	ASP	aspartic acid
[NH-][C@@H](CC(O)=O)C([O-])=O	ASP_LEO2	l-aspartic acid c-terminal deprotonated fragment
[NH-][C@@H](CC(O)=O)C(O)=O	ASP_LEO2H	l-aspartic acid c-terminal protonated fragment
[NH-][C@@H](CC([O-])=O)C(O)=O	ASP_LEO2H_DHD2	l-aspartic acid-c-terminal protonated fragment/with side chain deprotonated od2
[NH-][C@@H](CC([O-])=O)C([O-])=O	ASP_LEO2_DHD2	l-aspartic acid-c-terminal deprotonated fragment/with side chain deprotonated od2
N[C@@H](CC(O)=O)C(O)=O	ASP_LFOH	l-aspartic acid free neutral
N[C@@H](CC([O-])=O)C(O)=O	ASP_LFOH_DHD2	l-aspartic acid-free neutral/with side chain deprotonated od2
[NH3+][C@@H](CC(O)=O)C([O-])=O	ASP_LFZW	l-aspartic acid free zwitterion
[NH3+][C@@H](CC([O-])=O)C([O-])=O	ASP_LFZW_DHD2	l-aspartic acid-free zwitterion/with side chain deprotonated od2
[NH-][C@@H](CC(O)=O)[C-]=O	ASP_LL	l-aspartic acid-linking embedded fragment
[NH-][C@@H](CC([O-])=O)[C-]=O	ASP_LL_DHD2	l-aspartic acid-linking embedded fragment/with side chain deprotonated od2
[NH3+][C@@H](CC(O)=O)[C-]=O	ASP_LSN3	l-aspartic acid n-terminal protonated fragment
[NH3+][C@@H](CC([O-])=O)[C-]=O	ASP_LSN3_DHD2	l-aspartic acid-n-terminal protonated fragment/with side chain deprotonated od2
N[C@@H](CC(=O)O[P](O)(O)=O)C(O)=O	ASQ	phosphoaspartate
Nc1ccc(cc1)[As](O)(O)=O	ASR	4-aminophenylarsonic acid
C\C=C\N(C)Cc1cc2cc(OCCCC3CCN(CC3)Cc4ccccc4)ccc2n1C	ASS	(e)-n-methyl-n-[[1-methyl-5-[3-[1-(phenylmethyl)piperidin-4-yl]propoxy]indol-2-yl]methyl]prop-1-en-1-amine
[O-][As]([O-])[O-]	AST	arsenite
O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)S1	ASU	4'-thio-2'4'-dideoxyribofuranose-5'-phosphate
N[C@@H](CCCC(=O)N[C@@H](CS)C(=O)N[C@H](C=C)C(O)=O)C(O)=O	ASV	delta-(l-alpha-aminoadipoyl)-l-cysteinyl-d-vinylglycine
COc1cc(N[S](C)(=O)=O)ccc1Nc2c3ccccc3nc4ccccc24	ASW	n-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide
C(C[C@H](N)C(O)=O)(=[F,Cl,Br,I])[F,Cl,Br,I]	ASX	asp/asn ambiguous
CCCCC\C=C\CC(=O)CCCCCCCCC(O)=O	ASY	(12e)-10-oxooctadec-12-enoic acid
CN(C)CC[S](O)(=O)=O	ASZ	2-(dimethylamino)ethanesulfonic acid
CC(C)(C)c1onc(OC[P](O)(O)=O)c1C[C@H](N)C(O)=O	AT1	(s)-2-amino-3-(5-tert-butyl-3-(phosphonomethoxy)-4-isoxazolyl)propionic acid
CCOC(=O)N1CCC(CC1)Nc2cc(C)ccn2	AT2	ethyl 4-[(4-methylpyridin-2-yl)amino]piperidine-1-carboxylate
CC(=O)SCC[N+](C)(C)C	AT3	acetylthiocholine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(S)=O)[C@@H](O)[C@H]3O	AT4	5'-o-[(r)-hydroxy(thiophosphonooxy)phosphoryl]adenosine
COC1=C(OC)C(=C(C(=O)N1)C(=O)[C@@H](C)C[C@H](C)[C@@H](Cl)CCl)O	AT5	3-[(2s,4s,5r)-5,6-dichloro-2,4-dimethyl-1-oxohexyl]-4-hydroxy-5,6-dimethoxy-2(1h)-pyridinone
Cc1cc(N)nc(CCNC(=O)c2ccc(cc2)C#N)c1	AT6	n-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-4-cyanobenzamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3N=[N+]=N	AT7	2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-adenine-5'-monophosphate
CCc1ccccc1c2ccc(CNCCc3[nH]c4cc(Cl)c(Cl)cc4n3)cc2Cl	AT8	2-[5,6-bis(chloranyl)-1~{h}-benzimidazol-2-yl]-~{n}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine
C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N	AT9	[[(2r,3r,4r,5r)-5-(2-azanyl-6-oxidanylidene-1h-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
CCNc1nc(NC(C)C)nc(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)n1	ATA	atrazine glutathione conjugate
CN(C)CC(=O)Nc1ccc2C[C@H]3C[C@H]4[C@H](N(C)C)C(=C(C(N)=O)C(=O)[C@@]4(O)C(=C3C(=O)c2c1O)O)O	ATC	9-(n,n-dimethylglycylamido)-6-deoxy-6-demethyl-tetracycline
CC1=CN([C@@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO)O2)C(=O)NC1=O	ATD	thymidine-3'-phosphate
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC=C2	ATE	16,17-androstene-3-ol
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)C(F)(F)[P](O)(O)=O)[C@@H](O)[C@H]3O	ATF	phosphodifluoromethylphosphonic acid-adenylate ester
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(S)=O)[C@@H](O)[C@H]3O	ATG	phosphothiophosphoric acid-adenylate ester
O[C@@H](C([O-])=O)\C(=C/C([O-])=O)C([O-])=O	ATH	4-hydroxy-aconitate ion
CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O	ATI	n-(3-amino-2-hydroxy-5-methylhexanoyl)valylvalylaspartic acid
CCO[P@@H](O)=O	ATJ	ethyl hydrogen phosphonate
OC(=O)Cc1ccn(c1)c2cncc(n2)n3ncc4ccc(NC5CCCC5)cc34	ATK	(1-{6-[6-(cyclopentylamino)-1h-indazol-1-yl]pyrazin-2-yl}-1h-pyrrol-3-yl)acetic acid
CC1=CN([C@@H]2O[C@@]3(CO[C@H]2[C@H]3O)CO[P](O)(O)=O)C(=O)NC1=O	ATL	[(1s,3r,4s,7r)-7-hydroxy-3-(thymin-1-yl)-2,5-dioxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	ATM	3'-azido-3'-deoxythymidine-5'-monophosphate
CC(=O)CCl	ATO	chloroacetone
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	ATP	adenosine-5'-triphosphate
NC1=NCCS1	ATQ	2-aminothiazoline
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(O)=O	ATR	2'-monophosphoadenosine-5'-diphosphate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)C[As](O)(O)=O)[C@@H](O)[C@H]3O	ATS	gamma-arsono-beta, gamma-methyleneadenosine-5'-diphosphate
CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc2sc(S)nn2	ATT	2-[3-(5-mercapto-[1,3,4]thiadiazol-2-yl)-ureido]-n-methyl-3-phenyl-propionamide
[O-][N+](=O)c1ccc2[nH]c3c(CC(=O)Nc4ccccc34)c2c1	ATU	9-nitro-5,12-dihydro-7h-benzo[2,3]azepino[4,5-b]indol-6-one
O=C1N(C[C@@H]2CO2)C(=O)c3cccc4cccc1c34	ATV	2-[(2r)-oxiran-2-ylmethyl]-1h-benzo[de]isoquinoline-1,3(2h)-dione
CC(C)Nc1ccc2cnn(c3cncc(n3)n4ccc(CC(O)=O)c4)c2c1	ATW	(1-{6-[6-(propan-2-ylamino)-1h-indazol-1-yl]pyrazin-2-yl}-1h-pyrrol-3-yl)acetic acid
C[C@H](N)C(=O)c1oc(nn1)C(C)(C)C	ATX	(2s)-2-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)propan-1-one
CC(=O)O[C@H]1C[C@@H](O[C@@H]1CO[P@](O)(=O)O[P](O)(O)=O)N2C=C(C)C(=O)NC2=O	ATY	3'-o-acetylthymidine-5'-diphosphate
CCNc1nc(Cl)nc(NC(C)C)n1	ATZ	2-chloro-4-isopropylamino-6-ethylamino-1,3,5-triazine
[Au+]	AU	gold ion
COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)c(Cl)c4)c5ccc(Cl)c(Cl)c5	AU0	caylin-1
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O	AU1	5'-o-[(r)-hydroxy(phosphonoamino)phosphoryl]adenosine
Clc1cc(C[NH2+]CCc2[nH]c3ccccc3n2)cc(Cl)c1c4ccccc4	AU2	2-(1~{h}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium
[Au+3]	AU3	gold 3+ ion
CN(C)c1ccc(cc1)C(N)c2ccc(cc2)N(C)C	AU4	4,4'-(aminomethylene)bis(n,n-dimethylaniline)
COc1cc(OC2CCN(C)CC2)ccc1Nc3ncc4N(C)C(=O)N(C5CCCC5)c4n3	AU5	9-cyclopentyl-2-[[2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-phenyl]amino]-7-methyl-7,9-dihydro-8h-purin-8-one
Cc1ccc(NC(=O)Nc2cccc(c2)C(O)=O)cc1	AU6	3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid
C[C@H](Oc1ccc2ncc(/C=C/C(O)=O)c(C3CC3)c2c1)c4c(Cl)cccc4C5CC5	AU7	(2e)-3-{6-[(1s)-1-(2-chloro-6-cyclopropylphenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid
[NH3+]Cc1cc(Cl)c(c(Cl)c1)c2ccccc2	AU8	[3,5-bis(chloranyl)-4-phenyl-phenyl]methylazanium
Cc1c(OCc2oc(SCc3cccc(CN[C@@H](CO)C(O)=O)c3)nn2)cccc1c4ccccc4	AU9	(2~{s})-2-[[3-[[5-[(2-methyl-3-phenyl-phenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methylamino]-3-oxidanyl-propanoic acid
OC(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc1	AUB	4-[(trans-4-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]amino}cyclohexyl)oxy]benzoic acid
N#C[Au]C#N	AUC	gold (i) cyanide ion
CC1=CC(=O)N[S](=O)(=O)O1	AUD	acesulfame
Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Cl)c3	AUE	6-(3-chlorophenyl)pteridine-2,4,7-triamine
[Au+].CC[P--](CC)CC	AUF	triethylphosphanuidylgold(1+)
Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Br)c3	AUG	6-(3-bromophenyl)pteridine-2,4,7-triamine
CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2OC	AUH	2-(1~{h}-benzimidazol-2-yl)-~{n}-[[4-(2-ethylphenyl)-3-methoxy-phenyl]methyl]ethanamine
CC(C)=C[C@H](O)CC(/C)=C/CCC(/C)=C/CC1=C(C)Nc2ccccc2C1=O	AUI	3-[(2e,6e,9r)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2-methylquinolin-4(1h)-one
Cc1ncc(Cn2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@](C)(O)OO)c(N)n1	AUJ	2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(1~{s})-1-(dioxidanyl)-1-oxidanyl-ethyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
CC(C)=CCCC(/C)=C/CCC(/C)=C/CC1=C(C)N(O)c2ccccc2C1=O	AUK	1-hydroxy-2-methyl-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-4(1h)-one
OCCCCCCCCCC(=O)NCCC/C=C/C1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O	AUL	2'-deoxy-5-{(1e)-5-[(10-hydroxydecanoyl)amino]pent-1-en-1-yl}uridine 5'-(tetrahydrogen triphosphate)
OC(=O)CN(C[P](O)(O)=O)N=O	AUM	[nitroso(phosphonomethyl)amino]acetic acid
C[C@H](Oc1ccc(cc1)c2cn(C)cn2)C(=O)Nc3[nH]c(cn3)c4ccc(Br)cc4	AUN	(2~{s})-~{n}-[5-(4-bromophenyl)-1~{h}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide
C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(O)=O	AUO	(8alpha,9beta,10alpha,13alpha)-13-{[beta-d-glucopyranosyl-(1->2)-[beta-d-glucopyranosyl-(1->3)]-beta-d-glucopyranosyl]oxy}kaur-16-en-18-oic acid
C1CCc2c(C1)c([p](c3ccccc3)c2c4ccccn4)c5ccccn5	AUP	2-(2-phenyl-3-pyridin-2-yl-4,5,6,7-tetrahydro-2h-isophosphindol-1-yl)pyridine
COc1ccc(O[C@@H](C)C(=O)Nc2ccc(I)cc2)cc1	AUQ	(2~{s})-~{n}-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide
CC[C@H]1O[C@@]2(C)[C@@H](O)[C@@H](O[C@]1(C)[C@H]2OC(C)=O)\C=C\C=C\C=C\C3=C(C)C(=CC(=O)O3)OC	AUR	aurovertin b
O=C(Nc1noc2CCCCc12)[C@@H]3CC34CCC4	AUS	(2~{r})-~{n}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)spiro[2.3]hexane-2-carboxamide
CCc1ccccc1c2c(Cl)cc(CN)cc2Cl	AUT	[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methanamine
N[C@]1(C[C@@H]2CC[C@H]1C2)C(O)=O	AUU	(1s,2s,4r)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid
OC(=O)c1cccc(c1)c2ccccc2O	AUV	3-(2-hydroxyphenyl)benzoic acid
CCc1ccccc1c2c(Cl)cc(CNCCc3[nH]c4ccccc4n3)cc2Cl	AUW	2-(1~{h}-benzimidazol-2-yl)-~{n}-[[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methyl]ethanamine
CN[C@@H]([C@H](O)[C@H](C)C\C=C\CCC[n+]1cccc2ccccc12)C(O)=O	AUX	4-methyl-4-[8-quinolinium-4-ene]-4,n-methyl-threonine
Cc1csc(CNc2cnccc2C(O)=O)c1	AUY	3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
Cc1cccc2c3cccc(C)[n+]3[Au]4(O[Au]5(O4)[n+]6c(C)cccc6c7cccc(C)[n+]57)[n+]12	AUZ	bis(m2-oxo)-bis(2-methyl-2,2'-bipyridine)-di-gold(iii)
CCCCCCCCCCC(CCCCCCCCCC)(CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O	AV0	lauryl maltose neopentyl glycol
Nc1ncnc2n([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c(Br)nc12	AV1	[(2r,3s,4r,5r)-5-(6-amino-8-bromo-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2r,3s,4s)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@H]4O[V](O)(=O)O[C@@H]34	AV2	adenosine-5'-diphosphate-2',3'-vanadate
COc1cc2c(Oc3ccc4N=C(C)Cc4c3F)ncnc2cc1OCCCN5CCCC5	AV3	4-[(4-fluoro-2-methyl-3h-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline
CN(C)c1cccc(c1)c2cccc(c2)C(O)=O	AV4	3-[3-(dimethylamino)phenyl]benzoic acid
CC1=Nc2c(nc3ccccc3c2C(=O)N1CC(O)=O)c4ccc(Cl)cc4	AV5	2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
Oc1ccc(cc1O)C2Nc3cccc4cccc(N2)c34	AV6	4-(2,3-dihydro-1h-perimidin-2-yl)benzene-1,2-diol
CC(=O)Nc1cccc(c1)c2cccc(c2)C(O)=O	AV7	3-(3-acetamidophenyl)benzoic acid
Cc1ccc2c(C)c3C[C@@H]4[C@H](N)C(=C(C(N)=O)C(=O)[C@]4(O)C(=O)c3c(O)c2c1O)O	AV8	2-carboxamido-2-deacetyl-chelocardin
COc1cc2nccc(Oc3ccc(NC(=O)N=C4NOC(=C4)C)c(Cl)c3)c2cc1OC	AV9	tivozanib
OC(=O)c1cccc(c1)c2ccccn2	AVA	3-pyridin-2-ylbenzoic acid
Brc1ccc(NC(=O)[C@@H]2CCCNC2)nc1	AVB	(3~{r})-~{n}-(5-bromanylpyridin-2-yl)piperidine-3-carboxamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[V](O)(=O)O[C@@H]34	AVC	adenosine-5'-monophosphate-2',3'-vanadate
OC(=O)C1=CN(c2ccccc2C(O)=O)c3cc(Cl)c(Nc4c(F)cc(F)cc4Cl)cc3C1=O	AVD	1-(2-carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluorophenyl)amino]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
OC(=O)c1ccc(NC(=O)NC(=O)c2cc(F)c(F)cc2Cl)c(OC(F)(F)F)c1	AVE	4-[3-(2-chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid
OC(=O)C1CCN(CC1)c2ccc(F)cc2NC(=O)NC(=O)c3cc(F)c(F)cc3Cl	AVF	1-{2-[3-(2-chloro-4,5-difluoro-benzoyl)-ureido]-4-fluoro-phenyl}-piperidine-4-carboxylic acid
NCCOCC[C@H](N)C(O)=O	AVG	2-amino-4-(2-amino-ethoxy)-butyric acid
O[C@@H]1CC[C@H](C[C@H]1O)C=C	AVH	(1r,2r,4r)-4-ethenylcyclohexane-1,2-diol
CN(C)[C@@H](Cc1c[nH]cn1)C(O)=O	AVI	n,n-dimethyl-l-histidine
C[N+](C)(C)[C@@H](Cc1[nH]cnc1)C(O)=O	AVJ	n,n,n-trimethyl-histidine
Clc1cc(CNCCc2[nH]ccn2)ccc1c3ccccc3	AVK	~{n}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-(1~{h}-imidazol-2-yl)ethanamine
CC(C)C(=O)c1c2ccccn2nc1C(C)C	AVL	2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one
CC(=O)Nc1cccc(c1)c2cc(cc(c2)c3ccc4cccnc4c3)C(O)=O	AVM	3-(3-acetamidophenyl)-5-quinolin-7-yl-benzoic acid
N[C@@H]([C@@H]1CC(=NO1)Cl)C(O)=O	AVN	(2s)-amino[(5s)-3-chloro-4,5-dihydroisoxazol-5-yl]acetic acid
OC(=O)[C@H](Cc1[nH]c[nH+]c1)[NH+]2CCCC2	AVO	pyrrolidinohistidine
NC1=Nc2n(COCCO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)cnc2C(=O)N1	AVP	acyclovir triphosphate
Cc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1	AVQ	2-[(2,5-dichlorobenzyl)sulfanyl]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CC(C)c1nn2ccccc2c1C(=O)[C@@H](C)N	AVR	(2r)-2-amino-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one
COc1ccc(cc1)c2nc3ccc(F)cc3c4C(=O)N(CC(O)=O)C(=Nc24)C	AVT	2-[9-fluoranyl-5-(4-methoxyphenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@@H](F)[C@@H]4O)[C@@H](O)[C@H]3O	AVU	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2r,3r,4r)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O	AVV	[(2r,3s,4r,5r)-5-(6-amino-2-fluoro-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2r,3s,4s)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@H](F)[C@@H]4O)[C@@H](O)[C@H]3O	AVW	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2r,3r,4s)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
Cn1nc(cc1N)c2cc(Br)c3OCOc3c2	AVX	3-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1h-pyrazol-5-amine
CC(C)C[C@H](NC(=O)OC1(CCN(CC1)C(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	AVY	(1r,2s)-2-{[n-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Clc1cc(C[NH2+]CCc2c[nH]cn2)ccc1c3ccccc3	AVZ	(3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{h}-imidazol-4-yl)ethyl]azanium
CC(C)N(CCCNC(=O)Nc1ccc(C)cc1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	AW0	5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]adenosine
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	AW1	5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine
CC(C)C[C@H](NC(=O)OCCc1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	AW4	(1s,2s)-2-[(n-{[2-(3-chlorophenyl)ethoxy]carbonyl}-l-leucyl)amino]-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Cc1cc(O)cc(c1)C(O)=O	AW5	3-methyl-5-oxidanyl-benzoic acid
Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1N[S](=O)(=O)c4ccc(Cl)cc4	AW6	4-chloro-n-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)benzene-1-sulfonamide
[nH]1ccc(n1)c2ccc(Oc3ncccn3)cc2	AW7	2-[4-(1~{h}-pyrazol-3-yl)phenoxy]pyrimidine
CC1=Nc2c(nc3ccc(F)cc3c2[C@@H](O)N1CC(O)=O)c4ccc(Cl)cc4	AW8	2-[(1~{r})-5-(4-chlorophenyl)-9-fluoranyl-3-methyl-1-oxidanyl-1~{h}-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
COC(=O)\C=C/C(O)=O	AW9	(2z)-4-methoxy-4-oxobut-2-enoic acid
COc1ccc(cc1)[C@H]2CC(=NC(=O)N2)C(O)=O	AWA	(6~{r})-6-(4-methoxyphenyl)-2-oxidanylidene-5,6-dihydro-1~{h}-pyrimidine-4-carboxylic acid
CCCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O	AWB	[(2r,3s,6s,7r,8r)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 3-methylbutanoate
O[C@H]1C[C@@H](O[C@@H]1CO[PH](O)=O)N2C=C(C(=O)NC2=O)c3[se]ccc3	AWC	2'-deoxy-5'-o-[(r)-hydroxy(oxo)-lambda~5~-phosphanyl]-5-selenophen-2-yluridine
CN1CCN(CC1)C(=O)Nc2ccc(F)cc2	AWD	~{n}-(4-fluorophenyl)-4-methyl-piperazine-1-carboxamide
NCc1ccc(c(Cl)c1)c2cccc(F)c2	AWE	[3-chloranyl-4-(3-fluorophenyl)phenyl]methanamine
C[C@@H](Oc1cc(cnc1N)c2sc(nc2C)C(C)(C)O)c3cc(F)ccc3n4nccn4	AWF	2-(5-(6-amino-5-((r)-1-(5-fluoro-2-(2h-1,2,3-triazol-2-yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol
Nc1ccccc1Nc2[nH]c3ccccc3n2	AWG	~{n}2-(1~{h}-benzimidazol-2-yl)benzene-1,2-diamine
CN1C(=O)C(/SC1=Nc2cccc(c2)C(O)=O)=C/c3ccccc3OCC(O)=O	AWH	3-[(z)-[(5z)-5-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]methylidene]-3-methyl-4-oxidanylidene-1,3-thiazolidin-2-ylidene]amino]benzoic acid
COc1c(OCC2CC2)cc3Oc4cc5OC(C)(C)C=Cc5c(OCc6ccncc6)c4C(=O)c3c1CC=C(C)C	AWI	9-(cyclopropylmethoxy)-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one
C[C@@H](Oc1cc(cnc1N)c2sc(nc2C)[C@](C)(O)CO)c3cc(F)ccc3N4NC=CN4	AWJ	(2r)-2-[5-(6-amino-5-{(1r)-1-[2-(1,3-dihydro-2h-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol
CCc1ccccc1c2ccc(CNCCc3[nH]c4c(C)cccc4n3)cc2Cl	AWK	~{n}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(7-methyl-1~{h}-benzimidazol-2-yl)ethanamine
Cc1ccc(Cl)cc1N2CCN(CC2)C(=O)C34CC5CC(CC(C5)C3)C4	AWL	1-adamantyl-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methanone
CN1CCN(CC1)c2sc3ccccc3n2	AWM	2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
Clc1cc(CNCCc2[nH]c3ccccc3n2)ccc1c4ccccc4	AWN	2-(1~{h}-benzimidazol-2-yl)-~{n}-[(3-chloranyl-4-phenyl-phenyl)methyl]ethanamine
CCN1C=CN(C=C1)c2cc(Nc3sc(cn3)c4ccc(NC(=O)Nc5cc(CC)on5)cc4)ncn2	AWO	n-(5-ethyl-1,2-oxazol-3-yl)-n'-[4-(2-{[6-(4-ethylpyrazin-1(4h)-yl)pyrimidin-4-yl]amino}-1,3-thiazol-5-yl)phenyl]urea
O=C(NCCc1ccncc1)NC2CCCCC2	AWP	1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea
Cc1[nH]c(C)c(CC(O)=O)c1CCC(O)=O	AWQ	3-[4-(2-hydroxy-2-oxoethyl)-2,5-dimethyl-1~{h}-pyrrol-3-yl]propanoic acid
COc1ccc2c(c1)n(CCCCN)c3c2ccnc3C(F)(F)F	AWR	4-(7-methoxy-1-(trifluoromethyl)-9h-pyrido[3,4-b]indol-9-yl)butan-1-amine
CN(C)Cc1c(O)ccc2C(=CC(=O)Oc12)C	AWS	8-[(dimethylamino)methyl]-4-methyl-7-oxidanyl-chromen-2-one
COc1cc2nc(C)nc(N[C@H](C)c3cccc(c3)c4c[nH]nc4)c2cc1OC	AWT	6,7-dimethoxy-2-methyl-~{n}-[(1~{r})-1-[3-(1~{h}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine
C[C@@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@H](O)[C@H]1O	AWU	[[(2~{r},3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{r},4~{r},5~{r},6~{s})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
C1CCCN(CC1)Cc2c[nH]c3ccccc23	AWV	3-(azepan-1-ylmethyl)-1~{h}-indole
COC1=C(Cc2c(C1)nc(C)nc2N[C@H](C)c3sc(cc3)c4ccccc4CO)OC	AWW	[2-[5-[(1~{r})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol
Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccc(CNC(=O)C=C)cc5	AWX	n-({4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2h-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}methyl)prop-2-enamide
COc1ccc2cccc(CCNC(C)=O)c2c1	AWY	~{n}-[2-(7-methoxynaphthalen-1-yl)ethyl]ethanamide
COc1cc2nc(C)nc(N[C@H](C)c3sc(cc3)c4cnc5CCCn45)c2cc1OC	AWZ	~{n}-[(1~{r})-1-[5-(6,7-dihydro-5~{h}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccc(NC(=O)C=C)cc5	AX0	n-{4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2h-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}prop-2-enamide
NC1=Nc2[nH]c(c3ccc4OCOc4c3)c(C#N)c2C(=O)N1	AX1	2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Nc1nc(N)nc(N)n1	AX2	1,3,5-triazine-2,4,6-triamine
Nc1nc(N)nc(NC2CC2)n1	AX3	n~2~-cyclopropyl-1,3,5-triazine-2,4,6-triamine
Cc1ccc(Sc2cc(N)nc(N)n2)cc1	AX4	6-[(4-methylphenyl)sulfanyl]pyrimidine-2,4-diamine
Nc1cc(SCc2ccccc2)nc(N)n1	AX5	6-(benzylsulfanyl)pyrimidine-2,4-diamine
COc1ccc(CSc2cc(N)nc(N)n2)cc1	AX6	6-[(4-methoxybenzyl)sulfanyl]pyrimidine-2,4-diamine
Nc1[nH]c2ccccc2n1	AX7	1h-benzimidazol-2-amine
Nc1nc2ccccc2n1Cc3ccc(Cl)c(Cl)c3	AX8	1-(3,4-dichlorobenzyl)-1h-benzimidazol-2-amine
CCC1=C(C)[C@@H](CC2=NC(=C/c3[nH]c(/C=C/4NC(=O)C(=C/4CC)C)c(C)c3CCC(O)=O)\C(=C2C)CCC(O)=O)NC1=O	AX9	dicys-(15,16)-dihydrobiliverdin
NC(=O)C[C@@H]1CCCc2sc3N=C(NC(=O)c3c12)C(=O)NCc4ccc5OCC(=O)Nc5c4	AXA	(5s)-5-(2-amino-2-oxoethyl)-4-oxo-n-[(3-oxo-3,4-dihydro-2h-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide
NC1=C(N2CCc3ccc(CNC(=O)C4=Nc5sc6C[S](=O)(=O)CCc6c5C(=O)N4)cc3C2)C(=O)C1=O	AXB	n-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4h-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide
Cc1nn2c(SCc3[nH]c4ccccc4n3)nc5ccccc5c2n1	AXC	5-(1h-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
CC1(CCN(CC1)c2cc(ccn2)C(O)=O)NCC(=O)N3[C@H](CN)CC[C@@H]3C#C	AXD	2-[4-({2-[(2s,5r)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-oxoethyl}amino)-4-methylpiperidin-1-yl]isonicotinic acid
COc1cc2ncnc(N[C@H](C)c3cccc4ccccc34)c2cc1OC	AXE	6,7-dimethoxy-~{n}-[(1~{r})-1-naphthalen-1-ylethyl]quinazolin-4-amine
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CS[C@H]2CCCN[C@H]2C(=O)N[C@@H](C)C(=O)N1	AXF	(2r,4s)-n-butyl-4-hydroxy-2-methyl-4-((e)-(4as,12r,15s,17as)-15-methyl-14,17-dioxo-2,3,4,4a,6,9,11,12,13, 14,15,16,17,17a-tetradecahydro-1h-5 ,10-dithia-1,13,16-triaza-benzocycl opentadecen-12-yl)-butyramide
C1CN(CCC1n2cccc2)Cc3ccccc3	AXG	1-(phenylmethyl)-4-pyrrol-1-yl-piperidine
CNCc1ccccc1c2csc(c2)[C@@H](C)Nc3nc(C)nc4cc(OC)c(OC)cc34	AXH	6,7-dimethoxy-2-methyl-~{n}-[(1~{r})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3\C=C\c4ccccn4)c2	AXI	axitinib
CC1(C)[C@H]2CC=C(CN3CCC[C@@H]3CO)[C@@H]1C2	AXJ	[(2~{r})-1-[[(1~{r},5~{s})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pyrrolidin-2-yl]methanol
O[C@H](c1cccc(c1)c2ccc(cc2)[C@@H](O)[P](O)(O)=O)c3ccc(Cl)c(Cl)c3	AXK	[(~{s})-[4-[3-[(~{r})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccc(O)cc2)C=O	AXL	2-{1-[2-amino-2-(4-hydroxy-phenyl)-acetylamino]-2-oxo-ethyl}-5,5-dimethyl-thiazolidine-4-carboxylic acid
ONC(=O)CC12CC3CC(CC(C3)C1)C2	AXM	n-hydroxy-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide
CC(C)Cc1ccc(cc1)[S](=O)(=O)Nc2cc3N(C)C(=O)C(=O)N(C)c3cc2N4CCCC4	AXN	~{n}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-pyrrolidin-1-yl-quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide
C/C=N/O	AXO	(1e)-n-hydroxyethanimine
CC(=O)N[C@@H]1[C@@H](O)C[C@@H](O[C@H]1[C@H](O)[C@H](O)CO)[P](O)(O)=O	AXP	(1s)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-d-glycero-d-galacto-octitol
CCCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(C)C	AXQ	{(e)-(3r,6s,9r)-3-[(1s,3r)-3-((s)-1-butylcarbamoyl-2-methyl-propylcarb amoyl)-1-hydroxy-butyl]-6-methyl-5, 8-dioxo-1,11-dithia-4,7-diaza-cyclo pentadec-13-en-9-yl}-carbamic acid tert-butyl ester
CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	AXR	methyl alpha-d-arabinofuranoside
Fc1ccc(CNC[C@H]2CCCO2)cc1	AXS	1-(4-fluorophenyl)-~{n}-[[(2~{r})-oxolan-2-yl]methyl]methanamine
CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C	AXT	astaxanthin
Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccccc5	AXU	4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-2-phenyl-6~{h}-pyrazolo[3,4-d]pyridazin-7-one
N#CNc1[nH]c2ccccc2n1	AXV	1~{h}-benzimidazol-2-ylcyanamide
Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc3ccccc3F)c1	AXW	6-{[(3s,4s)-4-{2-[(2-fluorobenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
NC(=O)c1c(NC(=O)C2CC2)sc3CCCCc13	AXX	2-[(cyclopropylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
OC(=O)[C@H](Cc1ccc(cc1)c2ccccc2)Oc3ccc(cc3)c4ccccc4	AXY	(2s)-3-(biphenyl-4-yl)-2-(biphenyl-4-yloxy)propanoic acid
NCCc1ccc(cc1)[S](O)(O)N[C@@H](CO)C(O)=O	AXZ	2-{[dihydroxy(4-aminoethylphenyl)-{4}-sulfanyl]amino}-3-hydroxypropanoic acid
CNC(=O)[C@H]1[C@@H]([C@H]1c2ccc(O[P](O)(O)=O)cc2)C(O)=O	AY0	(1r,2r,3s)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropanecarboxylic acid
CCCCCC[C@@H]1[C@@H](OC(=O)C(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O	AY1	[(2r,3s,6s,7r,8r)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 2-methylpropanoate
CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4ccn(C)n4)C(C)=O	AY2	~{n}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide
OC(=O)c1ccc(cc1)\C=C2\C(=O)Nc3ccccc23	AY3	4-[(~{e})-(2-oxidanylidene-1~{h}-indol-3-ylidene)methyl]benzoic acid
Oc1c(F)cc(F)cc1c2cc[nH]n2	AY4	2,4-bis(fluoranyl)-6-(1~{h}-pyrazol-3-yl)phenol
O[C@@H](c1cccc(c1)c2ccc(cc2)[C@@H](O)[P](O)(O)=O)c3ccc(Cl)c(Cl)c3	AY5	[(~{s})-[4-[3-[(~{s})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid
Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3)C(=O)NN4CCCCC4	AY6	5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-n-(piperidin-1-yl)-1h-pyrazole-3-carboxamide
O[C@@H]1CCN(C1)c2ncc(cc2c3[nH]ncc3)C(=O)Nc4ccc(OC(F)(F)Cl)cc4	AY7	asciminib
Oc1c(cccc1c2cccc(c2)C(F)(F)[P](O)(O)=O)C3CCCCC3	AY8	[[3-(3-cyclohexyl-2-oxidanyl-phenyl)phenyl]-bis(fluoranyl)methyl]phosphonic acid
OC[C@H]1OCC(=O)C(=C1)O	AY9	ascopyrone m
C[C@H](NC(C)=O)C(O)=O	AYA	n-acetylalanine
CCCOC(=O)NCCCC[C@H](N)C(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	AYB	5'-o-[(s)-({(2s)-2-amino-6-[(propoxycarbonyl)amino]hexanoyl}oxy)(hydroxy)phosphoryl]adenosine
C[C@@H](NC(C)=O)C(=O)CCC(O)=O	AYC	alaremycin 2
CC(\NCc1cnc(C)nc1N)=C/CCO[P](O)(=O)O[P](O)(O)=O	AYD	4-{[(4'-amino-2'-methylpyrimidin-5'-yl)methyl]amino}pent-3-enyl diphosphate
NCC=C	AYE	prop-2-en-1-amine
C[C@H](N)C1=NC(=C\c2ccc(O)cc2)/C(=O)N1CC(O)=O	AYG	[(4e)-2-[(1s)-1-aminoethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCC[C@@H](C2)C(C)(C)NC(C)=O	AYH	(1r,3s)-3-[1-(acetylamino)-1-methylethyl]-n-[(1s,2s,4r)-1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl]cyclohexanecarboxamide
CC[C@H](C)[C@H](NC(=O)[C@H]1[C@@H]([C@@H]1c2ccc(O[P](O)(O)=O)cc2)C(=O)NC)C(=O)N[C@@H](CC(N)=O)C(N)=O	AYI	(1r,2s,3r,1s',1s")phosphoric acid mono(4-{2-[1-(1,2-dicarbamoylethylcarbamoyl)-3-carbamoylpropylcarbamoyl]-3-methylcarbamoylcyclopropyl}phenyl) ester
C[S](=O)(=O)N(CC(N)=O)C1CCCCC1	AYJ	2-[cyclohexyl(methylsulfonyl)amino]ethanamide
CC(C)NC(=O)C[C@](C)(O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)CCC3=C	AYK	(3~{s})-3-[(1~{s},3~{a}~{s},4~{e},7~{a}~{s})-7~{a}-methyl-4-[(2~{z})-2-[(5~{s})-2-methylidene-5-oxidanyl-cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-1-yl]-3-oxidanyl-~{n}-propan-2-yl-butanamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OCCCc4ccc(O)cc4)[C@@H](O)[C@H]3O	AYL	5'-o-{(s)-hydroxy[3-(4-hydroxyphenyl)propoxy]phosphoryl}adenosine
CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c3ccc(N)nc3	AYM	3-(6-aminopyridin-3-yl)-n-methyl-n-[(1-methyl-1h-indol-2-yl)methyl]acrylamide
NC(=O)c1cc2ccccc2n1c3cccc(c3)C(F)(F)F	AYN	1-[3-(trifluoromethyl)phenyl]indole-2-carboxamide
CC(C)(C)Cc1onc(c1)c2onc([C@@H](CCC(O)=O)CC(=O)Nc3ccc(Cl)cc3Cl)c2C4CC4	AYO	(4s)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid
CNC(=O)[C@H]1[C@@H]([C@H]1c2ccc(O[P](O)(O)=O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O	AYQ	n~2~-({(1r,2r,3s)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-d-glutaminyl-d-aspartamide
O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3	AYR	(2e,4e)-5-(2h-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one
NC(=O)c1ccccc1Nc2ccc(Cl)cc2	AYS	2-[(4-chlorophenyl)amino]benzamide
CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)CCC3=C	AYT	(1~{s},3~{z})-3-[(2~{e})-2-[(1~{s},3~{a}~{s},7~{a}~{s})-7~{a}-methyl-1-[(2~{s})-6-methyl-2-oxidanyl-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[C@@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O	AYU	[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2s,3s,4s,5s,6r)-6-[(1s)-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
CC(CO)(CO)NC(=O)Nc1ccccc1	AYV	1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea
Cc1cc(O)cc2OCC(=O)c12	AYW	4-methyl-6-oxidanyl-1-benzofuran-3-one
N[S](=O)(=O)c1ccc(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1	AYX	4-{[(3-nitrophenyl)carbamoyl]amino}benzenesulfonamide
NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1c3cccc(CCC(O)=O)c3	AYZ	3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]propanoic acid
CCOC(=O)[C@@H](O)CC(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	AZ0	ethyl (5s,8s,14s)-14-hydroxy-5,8,11-tris(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate
OC(=O)CCCCCCCC(O)=O	AZ1	azelaic acid
CCO[C@@H](Cc1ccc(OCCc2ccc(O[S](C)(=O)=O)cc2)cc1)C(O)=O	AZ2	(2s)-2-ethoxy-3-[4-(2-{4-[(methylsulfonyl)oxy]phenyl}ethoxy)phenyl]propanoic acid
NC(=N)c1ccc(OCCCCCCCOc2ccc(cc2)C(N)=N)cc1	AZ3	4,4'-[heptane-1,7-diylbis(oxy)]dibenzenecarboximidamide
ON(C=O)[C@@H](CCc1ncc(F)cn1)C[S](=O)(=O)N2CCN(CC2)c3ncc(OCC(F)(F)F)cn3	AZ4	n-[(2s)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperazin-1-yl}sulfonyl)butan-2-yl]-n-hydroxyformamide
C[C@H](Nc1ncc(Cl)c(Nc2[nH]nc(C)c2)n1)c3ncc(F)cn3	AZ5	5-chloro-n2-[(1s)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(5-methyl-1h-pyrazol-3-yl)pyrimidine-2,4-diamine
C[C@]1(C[S](=O)(=O)N2CCN(CC2)c3ncc(OCc4cccc(c4)C#N)cn3)NC(=O)NC1=O	AZ6	3-[({2-[4-({[(4s)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}sulfonyl)piperazin-1-yl]pyrimidin-5-yl}oxy)methyl]benzonitrile
OC(=O)C[C@H](Cc1[nH]c2c(Cl)cc(Cl)cc2n1)c3ccc(Cl)cc3	AZ7	(3s)-3-(4-chlorophenyl)-4-(5,7-dichloro-1h-benzimidazol-2-yl)butanoic acid
O=C1NC(=O)c2ncnnc2N1	AZ8	pyrimido[5,4-e][1,2,4]triazine-5,7(6h,8h)-dione
CN1C(=O)Nc2nncnc2C1=O	AZ9	6-methylpyrimido[5,4-e][1,2,4]triazine-5,7(6h,8h)-dione
O=C1NC(=O)c2nn[nH]c2N1	AZA	8-azaxanthine
CC(C)c1ccc(cc1)N=Nc2ccc(O)cc2	AZB	4-{(e)-[4-(propan-2-yl)phenyl]diazenyl}phenol
CC(=O)NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	AZC	n-(acetylcarbamoyl)-beta-d-glucopyranosylamine
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O	AZD	3'-azido-3'-deoxythymidine-5'-diphosphate
C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	AZE	all-trans axerophthene
OC[C@H]1NNC[C@@H](O)[C@@H]1O	AZF	azafagomine
Nc1nc(O)c2[nH]nnc2n1	AZG	5-amino-1h-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
N[C@@H](CCN=[N+]=N)C(O)=O	AZH	azidohomoalanine
[N-]=[N+]=[N-]	AZI	azide ion
CCOC(=O)c1cc(C#N)c(nc1C)N2CCC(CC2)C(=O)N[S](=O)(=O)Cc3ccccc3	AZJ	ethyl 6-{4-[(benzylsulfonyl)carbamoyl]piperidin-1-yl}-5-cyano-2-methylpyridine-3-carboxylate
N[C@H](CO)CCCCN=[N+]=[N-]	AZK	(s)-2-amino-6-azidohexanoic acid
CCOC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NNCCCCN	AZL	1-ethoxycarbonyl-d-phe-pro-2(4-aminobutyl)hydrazine
CC(=O)Nc1sc(nn1)[S](N)(=O)=O	AZM	5-acetamido-1,3,4-thiadiazole-2-sulfonamide
Oc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)[S](O)(=O)=O	AZN	alizarin red
CO\C=C(C(=O)OC)/c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2	AZO	methyl (2z)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyacrylate
CCOC(=O)[C@@H](O)CC(=O)N(CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2	AZP	(5s,8s,14r)-ethyl 11-(3-amino-3-oxopropyl)-8-benzyl-14-hydroxy-5-isobutyl-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate
CCC[C@H]1C(=O)N2N(C1=O)C(=Nc3ccc(C)cc23)N(C)C	AZQ	azapropazone
C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)\C(=N/OC(C)(C)C(O)=O)c1csc(N)n1)C=O	AZR	2-({[(1z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2s,3s)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid
N[C@@H](COC(=O)C=[N+]=[N-])C(O)=O	AZS	o-diazoacetyl-l-serine
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O	AZT	3'-azido-3'-deoxythymidine-5'-triphosphate
CC(C)(C)COC(=O)CSC1=NNC(=O)NC1=O	AZU	2,2-dimethylpropyl 2-[[3,5-bis(oxidanylidene)-2~{h}-1,2,4-triazin-6-yl]sulfanyl]ethanoate
CC(C)[C@@H](Nc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)cc1)C(O)=O	AZV	n-(4-{[({(2r)-3-[(3r)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidin-2-yl}carbonyl)amino]methyl}phenyl)-d-valine
OCc1ccc(cc1)N=Nc2ccc(CO[P](O)(O)=O)cc2	AZW	4-{(e)-[4-(hydroxymethyl)phenyl]diazenyl}benzyl dihydrogen phosphate
CN(C)C(=O)c1ccc(cc1)[S](=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2	AZX	4-[(3-chloro-4-{[(2r)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino}phenyl)sulfonyl]-n,n-dimethylbenzamide
N[C@@H](Cc1ccc(O)c(c1)N=[N+]=[N-])C(O)=O	AZY	3-azido-l-tyrosine
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O	AZZ	3'-azido-3'-deoxythymidine
CN1C(=NC(=CC1=O)[C@H]2C[C@H]2c3ccccc3)N	B00	2-amino-3-methyl-6-[(1s,2r)-2-phenylcyclopropyl]pyrimidin-4(3h)-one
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccn3	B01	d-phenylalanyl-n-[(4-chloropyridin-2-yl)methyl]-l-prolinamide
CN1C(=NC(=CC1=O)[C@H]2C[C@H]2c3ccc(cc3)c4cccc(C)c4)N	B02	2-amino-3-methyl-6-[(1s,2r)-2-(3'-methylbiphenyl-4-yl)cyclopropyl]pyrimidin-4(3h)-one
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccccn3	B03	d-phenylalanyl-n-(pyridin-2-ylmethyl)-l-prolinamide
C[n+]1ccccc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3	B04	d-phenylalanyl-n-[(1-methylpyridinium-2-yl)methyl]-l-prolinamide
[O-][N+](=O)c1cccc(c1)C(=O)Nc2ccccc2OCc3ccccc3	B05	n-[2-(benzyloxy)phenyl]-3-nitrobenzamide
OC(=O)c1cccc2CN(C(=O)c12)c3cccc(c3)C(F)(F)F	B06	3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{h}-isoindole-4-carboxylic acid
COc1cccc(OC)c1C(=O)NCB(O)O	B07	2,6 dimethoxybenzamidoboronic acid
OC(Cc1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O	B08	(1-hydroxy-1-phosphono-2-[1,1';3',1'']terphenyl-3-yl-ethyl)-phosphonic acid
CON[S](=O)(=O)c1ccccc1	B09	n-methoxybenzenesulfonamide
O=C(COc1ccccc1)NC2CCCCC2	B0A	~{n}-cyclohexyl-2-phenoxy-ethanamide
CC(C)=CCC[C@](C)(O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)CCC3=C	B0B	(1~{s},3~{z})-3-[(2~{e})-2-[(1~{s},3~{a}~{s},7~{a}~{s})-7~{a}-methyl-1-[(2~{s})-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1C3=NC(=C(CC)C(=O)N3)CC	B0C	n-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide
OC[C@]1(F)O[C@H](F)[C@H](O)[C@@H](O)[C@@H]1O	B0D	(2r,3s,4r,5r,6r)-2,6-difluoro-2-(hydroxymethyl)tetrahydro-2h-pyran-3,4,5-triol
Oc1cc(O)c2c(OC(=O)c3ccccc23)c1	B0E	1,3-bis(oxidanyl)benzo[c]chromen-6-one
Cc1cc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc(C)c1OCC(=O)N[C@@H](Cc4ccccc4)[C@H](O)C(=O)N5CSC(C)(C)[C@H]5C(=O)N[C@@H]6[C@H](O)Cc7ccccc67	B0F	(4r)-3-[(2s,3s)-3-[2-[4-[5-[(3as,4s,6ar)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-n-[(1s,2r)-2-oxidanyl-2,3-dihydro-1h-inden-1-yl]-1,3-thiazolidine-4-carboxamide
OC1CCN(CC1)C(=O)OCc2ccccc2	B0G	(phenylmethyl) 4-oxidanylpiperidine-1-carboxylate
C[C@H]1C[C@@H](C)CN(C1)Cc2csc(NC(=O)c3oc(C)nc3C)n2	B0H	~{n}-[4-[[(3~{s},5~{r})-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
Cc1cccc(c1)c2cccc(C)c2	B0I	3,3'-dimethyl-1,1'-biphenyl
CC1(C)C[C@H](CCO1)NCc2ccc(O)cc2	B0J	4-[[[(4~{s})-2,2-dimethyloxan-4-yl]amino]methyl]phenol
NCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c12	B0K	3-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]propan-1-amine
C/C=C/C=C/CCC[C@H](C)C(=O)C1=C(O)C(=CNC1=O)c2ccccc2	B0L	4-hydroxy-3-[(2s,6e,8e)-2-methyldeca-6,8-dienoyl]-5-phenylpyridin-2(1h)-one
CN1CCN(CC1)C(=O)c2ccc3cc[nH]c3c2	B0M	1~{h}-indol-6-yl-(4-methylpiperazin-1-yl)methanone
Cn1nnc2ccc(Cc3cccc(CO)c3)cc12	B0N	[3-[(3-methylbenzotriazol-5-yl)methyl]phenyl]methanol
C/C=C/[C@H]1OC2=C([C@@H]3[C@@H](C)CCC[C@H]13)C(=O)NC=C2c4ccccc4	B0O	(6r,6as,10s,10ar)-10-methyl-4-phenyl-6-[(1e)-prop-1-en-1-yl]-2,6,6a,7,8,9,10,10a-octahydro-1h-[2]benzopyrano[4,3-c]pyridin-1-one
Cn1nnc2ccc(NC(=O)c3nccn3Cc4ccccc4)cc12	B0Q	~{n}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl)imidazole-2-carboxamide
CCC[S](=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3n[nH]c(OC)c3c2)c1F	B0R	2,6-difluoro-n-(3-methoxy-2h-pyrazolo[3,4-b]pyridin-5-yl)-3-[(propylsulfonyl)amino]benzamide
CCCCCCCCCCCCCB(O)O	B0S	tridecylboronic acid
CC[C@H](C)NC(=O)c1ccccc1CN(C)Cc2ccc3O[C@@H](CCC(O)=O)COc3c2C(O)=O	B0T	(2s)-6-[[[2-[[(2s)-butan-2-yl]carbamoyl]phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
NCCOCCOCCOCCC(O)=O	B0U	3-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]propanoic acid
COCC(=O)Nc1c(C)cc(C)cc1C	B0V	2-methoxy-~{n}-(2,4,6-trimethylphenyl)ethanamide
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3ccc(cc3)C(O)=O	B0W	4-[5-[(2~{s},3~{r},4~{r},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{h}-1,2,4-triazol-3-yl]benzoic acid
Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)nc4C)cc13	B0X	3-[[6-(2,6-dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
CCc1sc(cc1)C(=O)NCc2cnn(C)c2	B0Y	5-ethyl-~{n}-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3ccc(cc3)C(F)(F)F	B0Z	(2~{r},3~{s},4~{r},5~{r},6~{s})-2-(hydroxymethyl)-6-[5-[4-(trifluoromethyl)phenyl]-4~{h}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
COc1c(NC(=O)Nc2ccc(c3ccc(CN4CCOCC4)nc3)c5ccccc25)cc(cc1N[S](C)(=O)=O)C(C)(C)C	B10	n-{5-tert-butyl-2-methoxy-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]phenyl}methanesulfonamide
Oc1ccccc1CNC2CCN(CC2)[S](=O)(=O)Nc3cccc(Oc4ccc(F)cc4)c3	B11	n-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxybenzyl)amino]piperidine-1-sulfonamide
[Co++]|1|2|3|N4C5=CC6=N|1C(=C(C)C7=N|2[C@@](C)([C@@H]8N|3=C(C(=C4[C@@H](CCC(N)=O)C5(C)C)C)[C@](C)(CCC(=O)NC[C@@H](C)O[P](O)(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc%11cc(C)c(C)cc%10%11)[C@H]8CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O	B12	cobalamin
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3[C@H]1C(=C4[C@@H](CCC(N)=O)C(C)(C)[C@@H]5C=C6[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)C7=C(C)[C@@H]8[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]2(C)N8[Co@@]3(N45)N67)C)O[P@](O)(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc%11cc(O)ccc%10%11	B13	5-hydroxybenzimidazolylcob(iii)amide
NC1=NC2(CCN(CC2)C(=O)c3ccc(nc3)C#N)Nc4c(F)ccc(F)c14	B14	1-(6-cyano-3-pyridylcarbonyl)-5',8'-difluorospiro[piperidine-4,2'(1'h)-quinazoline]-4'-amine
N[S](=O)(=O)c1ccc(CCNC(=O)c2ccc(CN3CC(=O)O[Cu]OC(=O)C3)cc2)cc1	B15	[2,2'-({4-[({2-[4-(aminosulfonyl)phenyl]ethyl}amino)carbonyl]benzyl}imino)diacetato(2-)-kappao]copper
O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@@H](O[P](O)(O)=O)[C@@H]1O	B16	1,6-di-o-phosphono-beta-d-glucopyranose
N[S](=O)(=O)c1ccc(cc1)C(=O)NCCOCCOCCN2CC(=O)O[Cu]OC(=O)C2	B17	{1-[4-(aminosulfonyl)phenyl]-11-[(carboxy-kappao)methyl]-1-oxo-5,8-dioxa-2,11-diazatridecan-13-oato(2-)-kappao~13~}copper
C[C@H]1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc4scc(n4)C(=O)NCCN(C)C	B18	(4r)-n-[4-({[2-(dimethylamino)ethyl]amino}carbonyl)-1,3-thiazol-2-yl]-4-methyl-1-oxo-2,3,4,9-tetrahydro-1h-beta-carboline-6-carboxamide
CC1(C)O[C@@H]2CO[C@@]3(CN[S](N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1	B19	n-{[(3as,5ar,8ar,8bs)-2,2,7,7-tetramethyltetrahydro-3ah-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl}sulfamide
CC(=O)Nc1ccc(Nc2ccccc2)cc1	B1A	~{n}-(4-phenylazanylphenyl)ethanamide
CC(C)C[C@H](NC(=O)NCc1ccccc1Cl)C(=O)NO	B1B	(2s)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methyl-n-oxidanyl-pentanamide
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	B1C	n-(tert-butoxycarbonyl)-l-tyrosine
CN1C=Nc2ccc(Nc3cc(NC(=O)c4cccc(c4)C(C)(C)C#N)ccc3C)cc2C1=O	B1E	3-(2-cyanopropan-2-yl)-n-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide
N[C@@H](Cc1ccccc1)B(O)O	B1F	phenylalanine boronic acid
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]nc(n2)c3ccc(cc3)[N+]([O-])=O	B1H	(1s)-1,5-anhydro-1-[3-(4-nitrophenyl)-1h-1,2,4-triazol-5-yl]-d-glucitol
Fc1cccc(c1)N2CCC[C@H](C2)Nc3cc(ncn3)N4CCOCC4	B1I	n-[(3r)-1-(3-fluorophenyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine
OCc1cn(nn1)c2ccc(Cl)cc2	B1J	[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanol
COc1ccc(cc1)c2[nH]nc(n2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O	B1K	(2~{r},3~{s},4~{r},5~{r},6~{s})-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-1~{h}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
Oc1ccc(cc1)C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c3ccc(O)cc3	B1L	3-[(4-hydroxybenzoyl)amino]azepan-4-yl 4-hydroxybenzoate
COc1ccc2n(cnc2c1)[C@H]3O[C@H](CO)[C@@H](O[P](O)(=O)O[C@H](C)CNC(=O)CC[C@]4(C)[C@@H](CC(N)=O)C5=[N@+]6C4=C(C)C7=[N@+]8C(=CC9=[N@@+]%10C(=C(C)C%11=[N@+]([C@]5(C)[C@@](C)(CC(N)=O)[C@@H]%11CCC(N)=O)[Co]68%10)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O)[C@H]3O	B1M	co-5-methoxybenzimidazolylcobamide
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]nc(n2)c3ccc(O)cc3	B1N	(1s)-1,5-anhydro-1-(2,5-dihydroxyphenyl)-d-glucitol
Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)nc4C)c(F)c13	B1O	3-[[6-(2,6-dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
O[C@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)O1	B1P	2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranose
COc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1OC)N4C[C@@H](CF)CC4=O	B1Q	(4s)-1-[(2s,3s,11bs)-2-amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2h-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one
[Ru]|1|2|3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5C|6(C|7=C|8%10)C(=O)CCCC[C@@H]%11SC[C@@H]%12NC(=O)N[C@H]%11%12	B1R	[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoyl}cyclopentadienyl]ruthenium
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O	B1S	(1r,2s)-2-({n-[(benzyloxy)carbonyl]-l-leucyl}amino)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O	B1T	2,2'-sulfanediylbis(4,6-dichlorophenol)
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4ccccc4[N+]([O-])=O)[C@@H](O)[C@H]3O	B1U	5'-o-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine
Oc1cc(nc(SCC(=O)N2CCCCC2)n1)C(F)(F)F	B1V	2-[(2-oxo-2-piperidin-1-ylethyl)sulfanyl]-6-(trifluoromethyl)pyrimidin-4-ol
Nc1ccc(cc1)c2[nH]c(nn2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O	B1W	(2~{s},3~{r},4~{r},5~{s},6~{r})-2-[5-(4-aminophenyl)-4~{h}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4cccc(c4)C#N)[C@@H](O)[C@H]3O	B1X	5'-o-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine
N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)[S](O)(=O)=O	B1Y	(1r,2s)-2-amino-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
C[C@@H]1CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@H]3N|4=C2C(=C5N|6=C(C=C7N|8=C(C(=C9[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]3(C)[N@@]9[Co]|4|6|8(C[C@H]%10O[C@H]([C@H](O)[C@@H]%10O)n%11cnc%12c(N)ncnc%11%12)|n%13cn([C@H]%14O[C@H](CO)[C@@H](O[P](O)(=O)O1)[C@H]%14O)c%15cc(C)c(C)cc%13%15)C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)C(C)(C)[C@@H]5CCC(N)=O)C	B1Z	adenosylcobalamin
NC1=N[C@@H](Nc2cccc(F)c12)c3sccc3	B2	(2r)-5-fluoro-2-(2-thienyl)-1,2-dihydroquinazolin-4-amine
B1NC=CC=C1	B20	1,2-dihydro-1,2-azaborinine
COc1ccccc1c2oc(cc2)C(O)=O	B21	5-(2-methoxyphenyl)-2-furoic acid
N[S](=O)(=O)c1ccc(CCNC(=O)c2cccc(NC(=O)CN3CC(=O)O[Cu]OC(=O)C3)c2)cc1	B22	[2,2'-{[2-({3-[({2-[4-(aminosulfonyl)phenyl]ethyl}amino)carbonyl]phenyl}amino)-2-oxoethyl]imino}diacetato(2-)-kappao]copper
OC(=O)c1oc(cc1)c2ccccc2[N+]([O-])=O	B23	5-(2-nitrophenyl)-2-furoic acid
CCN1BC=CC=C1	B24	1-ethyl-1,2-dihydro-1,2-azaborinine
NC(=N)c1[nH]c2ccc(cc2c1)[N+]([O-])=O	B25	5-nitro-1h-indole-2-carboximidamide
COc1cc(CC(=O)NC[C@@H](NC(=O)[C@H](CCCNC(=O)c2cccc(I)c2)NC(=O)[C@H](Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)NC(=O)c4ccc(Br)c(C)c4)C(N)=O)ccc1O	B26	n-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-l-phenylalanyl-n~5~-(3-iodobenzoyl)-l-ornithyl-3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-d-alaninamide
C[C@@H](O)[C@H](N)CS	B27	(2r,3s) 3-amino-4-mercapto-2-butanol
OC(Cc1cccc(c1)c2ccc(cc2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O	B28	(1-hydroxy-1-phosphono-2-[1,1';4',1'']terphenyl-3-yl-ethyl)-phosphonic acid
OC(Cc1cccc(c1)c2cccc3c2oc4ccccc34)([P](O)(O)=O)[P](O)(O)=O	B29	[2-(3-dibenzofuran-4-yl-phenyl)-1-hydroxy-1-phosphono-ethyl]-phosphonic acid
C[C@H](N)B(O)O	B2A	alanine boronic acid
CCC(=C\CC[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C(/C(O)=O)=C(C)/C(O)=O)/C=C/C(O)=O	B2B	(2z)-2-[(1r)-3-{[(1r,2s,3r,6s,7s,10s,12s,15e,17e)-18-carboxy-16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5-oxooctade ca-15,17-dien-1-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid
C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(O)c(Br)c2)/C(=O)N1CC(O)=O	B2C	{(4z)-2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
COc1cnc2c(NCc3nnc4ccc(nn34)c5ccccc5)ccnc2c1	B2D	7-methoxy-n-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine
CN1C(=C(C(=O)NCC(O)=O)C(=O)N(C)C1=O)O	B2E	(6-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)glycine
N[C@@H](Cc1ccccc1)B(O)O	B2F	phenylalanine boronic acid
OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O	B2G	galactobiose
C[C@@H](O)[C@H](N)c1nc(Cc2c[nH]c3ccccc23)c(O)n1CC(O)=O	B2H	chromophore (thr, trp, gly)
CC[C@@H](C)[C@H](N)B(O)O	B2I	isoleucine boronic acid
CCSc1nc(C)nc(N)n1	B2J	4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine
Cc1ccc(cc1)[S](=O)(=O)c2cc(C)nc(N)n2	B2K	4-methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine
Cc1cc(nc(N)n1)c2ccc3COCc4cccc2c34	B2L	4-(1h,3h-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine
Cc1cc(C(=O)N\N=C/c2cc(Cl)cc(Cl)c2O)c3cc(Br)ccc3n1	B2M	6-bromo-n'-[(1z)-(3,5-dichloro-2-hydroxyphenyl)methylidene]-2-methylquinoline-4-carbohydrazide
NC[C@H](CC(N)=O)C(O)=O	B2N	(2s)-4-amino-2-(aminomethyl)-4-oxobutanoic acid
OC(=O)CCC[NH+]1CCc2cccc(OCCc3cccc4ccccc34)c2CC1	B2O	4-[6-(2-naphthalen-1-ylethoxy)-2,3,4,5-tetrahydro-1h-3-benzazepin-3-ium-3-yl]butanoic acid
CC(C)(Br)C(O)=O	B2P	2-bromo-2-methylpropanoic acid
CCCC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1N	B2Q	(2s,3r,11br)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2h-pyrido[2,1-a]isoquinolin-2-amine
Cc1ccc2ccc(NC(=O)OCCCNCCCOC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1	B2R	3-[3-[(7-methyl-1,8-naphthyridin-2-yl)carbamoyloxy]propylamino]propyl ~{n}-(7-methyl-1,8-naphthyridin-2-yl)carbamate
CC1=C[C@@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O	B2S	(3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one
CSc1nc(N)nc(n1)c2ccccc2Cl	B2T	4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
C[C@@H]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[C@H](Cc3ccccc3)C(O)=O	B2U	n-[(3r)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1h-2-benzopyran-7-carbonyl]-d-phenylalanine
CC(C)[C@H](N)B(O)O	B2V	valine boronic acid
FC(F)(F)C1=NCCNC=C1	B2W	5-(trifluoromethyl)-2,3-dihydro-1~{h}-1,4-diazepine
CSc1nc(N)nc(n1)c2c(Cl)cc3COCc4cccc2c34	B2X	4-(5-chloro-1h,3h-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
NCc1ccccc1c2ccccc2	B2Y	1-biphenyl-2-ylmethanamine
C[C@@H](CC(=O)N[C@H](C)c1ccc2NC(=O)Nc2c1)c3ccccc3F	B2Z	(3-(2-fluorophenyl)-n-(1-(2-oxo-2,3-dihydro-1h-benzo[d]imidazol-5-yl)ethyl)butanamide)
N[S](=O)(=O)c1ccc(cc1)C(=O)NCCN2CC(=O)O[Cu]OC(=O)C2	B30	{2,2'-[(2-{[4-(aminosulfonyl)benzoyl]amino}ethyl)imino]diacetato(2-)-kappao}copper
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H]1O	B31	(2s)-4-amino-n-[(1r,2s,3r,4r,5s)-5-amino-4-[(2,6-diamino-2,6-dideoxy-alpha-d-glucopyranosyl)oxy]-2-hydroxy-3-(beta-d-xylofuranosyloxy)cyclohexyl]-2-hydroxybutanamide
CCCCCCCCCCNCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	B32	5'-s-[2-(decylamino)ethyl]-5'-thioadenosine
CCCNCCCNCCCNCC	B33	n-ethyl-n-[3-(propylamino)propyl]propane-1,3-diamine
CC(C)[C@@H]1N(Cc2ccccc2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34	B34	(5s)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2h-pyrrol-2-one
COc1ccc(cc1F)[C@H](Cc2cc(ccc2OC)[N+]([O-])=O)c3c[nH]c(N)n3	B35	4-[(1s)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1h-imidazol-2-amine
Cc1ccc2cc(CC3CCN(CC3)C(=O)c4c5ccccc5cc6ccccc46)ccc2n1	B36	6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-methylquinoline
Cc1ccc2cc(CC3CCN(CC3)C(=O)c4cc(nc5ccccc45)c6ccccc6)ccc2n1	B37	4-({4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl}carbonyl)-2-phenylquinoline
Cc1ccc2OC3(CCN(CC3)C(=O)c4cccc5cn[nH]c45)CC(=O)c2c1	B38	1'-(1h-indazol-7-ylcarbonyl)-6-methylspiro[chromene-2,4'-piperidin]-4(3h)-one
N[S](=O)(=O)OC[C@@H]1C[C@H](C[C@@H]1O)n2ccc3c(N[C@H]4CCc5ccccc45)ncnc23	B39	[(1s,2s,4r)-4-{4-[(1s)-2,3-dihydro-1h-inden-1-ylamino]-7h-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate
C[C@H](N)CC(O)=O	B3A	(3s)-3-aminobutanoic acid
O=Cc1ccccc1/C=N/Nc2scc(n2)c3ccccc3	B3B	2-{(e)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}benzaldehyde
Cc1ccc(CO[C@@H]2C[C@H](N(C2)C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)N[C@@H](CCCCN)[C@H](O)c5oc6ccccc6n5)cc1	B3C	benzyl [(1r)-1-({(2s,4r)-2-({(1s)-5-amino-1-[(s)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate
NC(CC(O)=O)CC(O)=O	B3D	3-aminopentanedioic acid
N[C@@H](CCC(O)=O)CC(O)=O	B3E	(3s)-3-aminohexanedioic acid
CCCCCOc1cccc(Nc2ccccc2NC(=O)CC)c1	B3F	~{n}-[2-[(3-pentoxyphenyl)amino]phenyl]propanamide
CC(C)C[C@H](NC(=O)OCCc1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O	B3G	(1r,2s)-2-[(n-{[2-(3-chlorophenyl)ethoxy]carbonyl}-l-leucyl)amino]-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC	B3H	(2s)-2-(butyryloxy)-3-hydroxypropyl nonanoate
OC(=O)c1cc(I)cc(I)c1I	B3I	2,3,5-triiodobenzoic acid
CC(C)C[C@H](NC(=O)OC1(CCN(CC1)C(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	B3J	(1s,2s)-2-{[n-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
NCCCC[C@H](N)CC(O)=O	B3K	(3s)-3,7-diaminoheptanoic acid
CC(C)C[C@H](N)CC(O)=O	B3L	(3s)-3-amino-5-methylhexanoic acid
CSCC[C@H](N)CC(O)=O	B3M	(3r)-3-amino-5-(methylsulfanyl)pentanoic acid
CN(C)c1ccc(cc1)C(=O)NCCCCCCC(=O)NO	B3N	4-(dimethylamino)-n-[7-(hydroxyamino)-7-oxoheptyl]benzamide
C[C@H]1CCC[C@H]2C=C[C@@H](C)[C@]3([C@H]12)C(=O)NC=C(C3=O)c4ccccc4	B3O	(1r,2r,4as,8s,8ar)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2h,2'h-spiro[naphthalene-1,3'-pyridine]-2',4'(1'h)-dione
OCC(CO)(CO)NCCCNC(CO)(CO)CO	B3P	2-[3-(2-hydroxy-1,1-dihydroxymethyl-ethylamino)-propylamino]-2-hydroxymethyl-propane-1,3-diol
N[C@@H](CCC(N)=O)CC(O)=O	B3Q	(3s)-3,6-diamino-6-oxohexanoic acid
Oc1cccc(Br)c1	B3R	3-bromophenol
N[C@@H](CO)CC(O)=O	B3S	(3r)-3-amino-4-hydroxybutanoic acid
C[C@@H](O)[C@H](N)CC(O)=O	B3T	3-amino-2,3,5-trideoxy-d-threo-pentonic acid
N[C@@H](Cc1[nH]c(N)nc1)C(O)=O	B3U	2-amino-l-histidine
CCN(CC)CCN[S](=O)(=O)c1cccc(OC)c1	B3V	n-[2-(diethylamino)ethyl]-3-methoxy-benzenesulfonamide
CCN(CC)CCN[S](=O)(=O)c1ccc(Cl)cc1	B3W	4-chloranyl-n-[2-(diethylamino)ethyl]benzenesulfonamide
N[C@@H](CC(N)=O)CC(O)=O	B3X	(3s)-3,5-diamino-5-oxopentanoic acid
N[C@H](CC(O)=O)Cc1ccc(O)cc1	B3Y	(3s)-3-amino-4-(4-hydroxyphenyl)butanoic acid
CCN(CC)CCN[S](=O)(=O)c1ccccc1F	B3Z	n-[2-(diethylamino)ethyl]-2-fluoranyl-benzenesulfonamide
CN[C@@H](C)Cc1ccccc1	B40	(2s)-n-methyl-1-phenylpropan-2-amine
CN[C@@H](C)Cc1ccc2OCOc2c1	B41	(2s)-1-(1,3-benzodioxol-5-yl)-n-methylpropan-2-amine
CC(C)CC[C@]1(C)CN(C2CCCC2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3	B42	n-{3-[(5r)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4h-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
Nc1ncnc2n(cc(c3ccc(Oc4ccccc4)cc3)c12)C5CCCC5	B43	4-amino-5-(4-phenoxyphenyl)-7h-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)n2cnc3c(NCCc4ccccc4)ncnc23	B44	n-(2-phenylethyl)adenosine 5'-(tetrahydrogen triphosphate)
CC(C)N1CCC(CC1)c2cc3N(C(=O)NCc3c(c2)c4ccc(F)cc4Cl)c5c(Cl)cccc5Cl	B45	5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1h)-one
O=C(NCc1cc([nH]n1)c2sc(nc2N3CCCCC3)c4cccnc4)OCC#C	B46	prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1h-pyrazol-3-yl]methyl}carbamate
COC(=O)NCc1cc([nH]n1)c2sc(nc2N3CCC(O)CC3)c4ccccc4	B47	methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1h-pyrazol-3-yl}methyl)carbamate
CSc1cc([nH]n1)c2sc(nc2C)c3sccc3	B48	4-methyl-5-[3-(methylsulfanyl)-1h-pyrazol-5-yl]-2-thiophen-2-yl-1,3-thiazole
CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C/2C(=O)Nc3ccc(F)cc/23)c1C	B49	n-[2-(diethylamino)ethyl]-5-[(z)-(5-fluoro-2-oxo-1,2-dihydro-3h-indol-3-ylidene)methyl]-2,4-dimethyl-1h-pyrrole-3-carbo xamide
O=C(Cc1ccccc1)Nc2sc(NC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2	B4A	2-phenyl-n-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}amino)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
C1CN(CCN1)c2ccc(cc2)c3cnc4n(c3)ncc4c5cccc6ncccc56	B4B	5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
NCCCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)OCc2ccccc2)[C@H](O)c3oc4ccccc4n3	B4C	benzyl [(1s)-5-amino-1-{[(1s)-1-({(1s)-5-amino-1-[(s)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-3-phenylpropyl]carbamoyl}pentyl]carbamate
N[S](=O)(=O)c1cc2c(N[C@H](CSCC=C)N[S]2(=O)=O)cc1Cl	B4D	(3s)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2h-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
Clc1cc2OCCOCCNc3ccn4ncc(c(c1)c2)c4n3	B4E	cyclical inhibitor od36
OC(=O)c1cc(ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24)C(=O)NCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56	B4F	biotin-4-fluorescein
OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@H]1O	B4G	galactotriose
[O-][N+](=O)c1cccc(c1)C(=O)N=C	B4H	n-methylidene-3-nitrobenzamide
OC[C@@H](O[C@H]1CCCN(Cc2ccc(cc2[N+]([O-])=O)C(O)=O)[C@H]1c3ccccc3)c4cc(Cl)cc(Cl)c4	B4I	4-({(2s,3s)-3-[(1s)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-nitrobenzoic acid
COc1ccc(cc1OC)C(=O)NCc2cccc(c2)C(=O)Nc3sc4CN(C)CCc4n3	B4J	3,4-dimethoxy-n-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)benzamide
CC(=O)Nc1n[nH]c2nc(ccc12)c3ccc(O)c(O)c3	B4K	~{n}-[6-[3,4-bis(oxidanyl)phenyl]-1~{h}-pyrazolo[3,4-b]pyridin-3-yl]ethanamide
CN1CCC[C@H](C1)NC2=Nc3cc[nH]c3C(=O)N2C	B4L	3-methyl-2-[[(3~{r})-1-methylpiperidin-3-yl]amino]-5~{h}-pyrrolo[3,2-d]pyrimidin-4-one
BrC(Br)Br	B4M	tris(bromanyl)methane
O[P](=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc2ccc(cc2)[N+]([O-])=O	B4N	bis(4-nitrophenyl) hydrogen phosphate
CC1=CC(=O)N(O)C(=C1)C2CCCCC2	B4O	6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O	B4P	bis(adenosine)-5'-tetraphosphate
CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2C	B4Q	2-(1~{h}-benzimidazol-2-yl)-~{n}-[[4-(2-ethylphenyl)-3-methyl-phenyl]methyl]ethanamine
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CCO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)B(O)O	B4R	{4-[{(2r,3s)-3-[({[(3as,4s,7ar)-hexahydro-4h-furo[2,3-b]pyran-4-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid
N[S](=O)(=O)c1ccc(cc1)c2ccc(c(F)c2)C(F)(F)F	B4S	3'-fluoro-4'-(trifluoromethyl)biphenyl-4-sulfonamide
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O	B4T	mono-pegylated sulfonatocalix[4]arene
C[C@H](F)CN1C=Cc2nc(Nc3cnn(c3)C4CCN(C)CC4)nc(NC5(C)CC5)c2C1=O	B4U	6-[(2~{s})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one
CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4nnn(c4C)c5nonc5N)c3)sc2C1	B4V	1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-n-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)-1h-1,2,3-triazole-4-carboxamide
Oc1ccccc1c2nc(N[C@H]3CCNC3)c4ccccc4n2	B4W	2-{4-[(3s)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)[S](O)(=O)=O)c3O)[S](O)(=O)=O	B4X	di-pegylated sulfonatocalix[4]arene
CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1	B4Y	(2r)-n-(3-cyanophenyl)-2-(3-{[(6s)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl}phenyl)pyrrolidine-1-carboxamide
O=[S](=O)(NCCNCc1ccccc1)c2cccc3cnccc23	B4Z	~{n}-[2-[(phenylmethyl)amino]ethyl]isoquinoline-5-sulfonamide
CN1CCN(CCCNC(=O)c2n(CC[C@H](O)CO)cc(c3ccc(Cl)cc3)c2c4ccccc4)CC1	B50	4-(4-chlorophenyl)-1-[(3s)-3,4-dihydroxybutyl]-n-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1h-pyrrole-2-carboxamide
S|12[Fe]|3S|4[Fe]|1S5|[Fe]2S|3[Ni]|45	B51	nickel/iron/sulfur cluster
C[C@@H](C(O)=O)C1=NN(C)C2=C(C(=O)NC(=N2)N)C1=O	B52	(2r)-2-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
NC1=NC(=C(N=O)C(=O)N1)N	B53	2,6-diamino-5-nitrosopyrimidin-4(3h)-one
NC1=NC(=C(N=O)C(=O)N1)NCCCOc2ccc(cc2)C(O)=O	B54	4-{3-[(2-amino-5-nitroso-6-oxo-1,6-dihydropyrimidin-4-yl)amino]propoxy}benzoic acid
NC1=Nc2[nH]c(S)nc2C(=O)N1	B55	2-amino-8-sulfanyl-1,9-dihydro-6h-purin-6-one
CN1CC(=NC2=C1N=C(N)NC2=O)C(O)=O	B56	2-amino-8-methyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxylic acid
NC1=NC(=C(C(=O)N1)[N+]([O-])=O)N	B57	2,6-diamino-5-nitropyrimidin-4(3h)-one
Nc1nnc(N)c2nc[nH]c12	B58	1h-imidazo[4,5-d]pyridazine-4,7-diamine
CN1C(=O)N(C)C2=C(N=C(C=O)C(=O)N2)C1=O	B59	1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridine-6-carbaldehyde
Nc1ncnc2n(CC3CCNCC3)ncc12	B5A	1-(piperidin-4-ylmethyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CC(C)Cc1n(CCCn2ccnc2)cnc1c3ccccc3	B5B	1-(3-imidazol-1-ylpropyl)-5-(2-methylpropyl)-4-phenyl-imidazole
CC(=O)Oc1ccc2OC(=O)Sc2c1	B5C	2-oxo-2h-1,3-benzoxathiol-5-yl acetate
C[C@H]1Nc2ccc(Cl)cc2[S](=O)(=O)N1	B5D	(3s)-7-chloro-3-methyl-3,4-dihydro-2h-1,2,4-benzothiadiazine 1,1-dioxide
CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2C(F)(F)F	B5E	2-(1~{h}-benzimidazol-2-yl)-~{n}-[[4-(2-ethylphenyl)-3-(trifluoromethyl)phenyl]methyl]ethanamine
O[P](O)(=O)Oc1cc(O[P](O)(O)=O)c(c(O[P](O)(O)=O)c1)c2cc(O[P](O)(O)=O)cc(O[P](O)(O)=O)c2	B5F	biphenyl 2,3',4,5',6-pentakisphosphate
CN1CCc2nc(NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1	B5G	(2r)-n-(3-cyanophenyl)-2-{3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}pyrrolidine-1-carboxamide
Brc1cccc(c1)\C=C2/NC(=O)NC2=O	B5H	(5z)-5-[(3-bromophenyl)methylidene]imidazolidine-2,4-dione
CCCC(N)(CCC)C(O)=O	B5I	2-propyl-l-norvaline
C[P+](c1ccccc1)(c2ccccc2)c3ccccc3	B5J	methyltriphenylphosphonium
CC(C)(C)NC(=O)[C@H](N(Cc1cc(F)c(F)c(F)c1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O	B5K	3-[(1~{r})-2-(~{tert}-butylamino)-1-[methanoyl-[[3,4,5-tris(fluoranyl)phenyl]methyl]amino]-2-oxidanylidene-ethyl]-6-chloranyl-1~{h}-indole-2-carboxylic acid
[NH3+]CCCC[N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+]	B5L	n~1~,n~1~,n~1~-tris(3-azaniumylpropyl)butane-1,4-diaminium
Cc1cccc(O)c1C(=O)O[P](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	B5M	9-(5-o-{(s)-hydroxy[(2-hydroxy-6-methylbenzene-1-carbonyl)oxy]phosphoryl}-alpha-l-lyxofuranosyl)-9h-purin-6-amine
Cc1ccccc1C(=O)N2CCN(CC2)Cc3ccc(F)cc3	B5N	[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylphenyl)methanone
CC(C)[C@H]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cc(CO)ccc4F)c2C1	B5O	(6r)-1-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]-6-propan-2-yl-6,7-dihydro-5h-benzotriazol-4-one
CC(C)CCN1C(=O)C(=C(O)n2ccnc12)C3=N[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3	B5P	n-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4h-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
CNCc1ccccc1c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2	B5Q	[2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F	B5R	(2s)-3-(4-chloro-3-fluorophenoxy)-n-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccccc3)c(OCCC[NH3+])c2)c1	B5S	3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbamoyl)phenoxy}propan-1-aminium
N[S](=O)(=O)c1ccc(cc1)c2cnc3[nH]cc(c4cccnc4)c3c2	B5T	4-(3-pyridin-3-yl-1~{h}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
CN1CCN(CCCOc2ccc(Nc3ncc(nc3C(N)=O)c4ccc(C)c(C)c4)cc2)CC1	B5U	6-(3,4-dimethylphenyl)-3-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]amino]pyrazine-2-carboxamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CO[P](O)(=O)OC(=O)c4ccccc4O)[C@@H](O)[C@H]3O	B5V	9-(5-o-{(s)-hydroxy[(2-hydroxybenzene-1-carbonyl)oxy]phosphoryl}-alpha-l-lyxofuranosyl)-9h-purin-6-amine
Clc1cc(C[NH2+]CCCc2ccccc2)ccc1c3ccccc3	B5W	(3-chloranyl-4-phenyl-phenyl)methyl-(3-phenylpropyl)azanium
CC(C)[C@H]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cccc(c4)N(C)C)c2C1	B5X	(6r)-1-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]-6-propan-2-yl-6,7-dihydro-5h-benzotriazol-4-one
Cc1ccc(O)c(c1)C(=O)O[P](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	B5Y	9-(5-o-{(s)-hydroxy[(2-hydroxy-5-methylbenzene-1-carbonyl)oxy]phosphoryl}-alpha-l-lyxofuranosyl)-9h-purin-6-amine
O=C(NCCN1CCOCC1)Nc2cccc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3	B5Z	~{n}-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CN1CC=NC2=C1N=C(N)NC2=O	B60	2-amino-8-methyl-7,8-dihydropteridin-4(3h)-one
CN1CC(=NC2=C1N=C(N)NC2=O)CC(C)(C)O	B61	2-amino-6-(2-hydroxy-2-methylpropyl)-8-methyl-7,8-dihydropteridin-4(3h)-one
C[C@@H]1CNC2=C(N1)C(=O)NC(=N2)N	B62	(6r)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3h)-one
NC1=NC2=C(N=C(CCNc3ccc(cc3)C(O)=O)CN2)C(=O)N1	B63	4-{[2-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)ethyl]amino}benzoic acid
COC(=O)c1sc(cc1NC(=O)\C=C/C(O)=O)c2sccc2	B64	4-{[2-(methoxycarbonyl)-5-(2-thienyl)-3-thienyl]amino}-4-oxo-2-butenoic acid
O[P](O)(=O)[C@@H](CCCc1cccc(Oc2ccccc2)c1)[S](O)(=O)=O	B65	(1r)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
C[C@](O)(COc1ccc(cc1)[N+]([O-])=O)[C@@H](O)Nc2ccc(C#N)c(c2)C(F)(F)F	B66	4-{[(1r,2s)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile
C[C@](O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O	B67	(2s)-2-hydroxy-2-methyl-n-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide
CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)cc1	B68	(2s)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-n-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CCCCc1ccc(cc1)c2ccc(CCC[C@H]([P](=O)(O[K])O[K])[S](=O)(=O)O[K])cc2	B69	tripotassium (1r)-4-(4'-butylbiphenyl-4-yl)-1-phosphonatobutane-1-sulfonate
Nc1nc2ccc(cc2n1CC3CCNCC3)C(=O)c4ccccc4	B6A	[2-amino-1-(piperidin-4-ylmethyl)-1h-benzimidazol-6-yl](phenyl)methanone
COc1ccc(N)cc1c2cnc(N)c(n2)C(=O)c3cccnc3	B6B	[3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone
Cc1[nH]nc(C)c1c2cc(Cl)c(Nc3ccccc3C(=O)NO)c(Cl)c2	B6C	2-{[2,6-dichloro-4-(3,5-dimethyl-1h-pyrazol-4-yl)phenyl]amino}-n-hydroxybenzamide
C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O	B6D	2,4-bisacetamido-2,4,6-trideoxy-beta-d-glucopyranose
Fc1ccc(cc1NC(=O)Nc2ccc(Oc3ccc4[nH]c(NC(=O)c5occc5)nc4c3)cc2)C(F)(F)F	B6E	~{n}-[5-[4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1~{h}-benzimidazol-2-yl]furan-2-carboxamide
[Fe]|1|2|3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5C|6(C|7=C|8%10)C(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]%11SC[C@@H]%12NC(=O)N[C@H]%11%12	B6F	[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{6-[(6-{[5-(2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}hexanoyl)amino]hexanoyl}cyclopentadienyl]iron
CC(C)[C@H](N)C(=O)O[P](O)(=O)O[C@@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	B6G	(2s)-2-amino-3-methylbutanoyl (2s,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl hydrogen (s)-phosphate
CCC(=O)Nc1ccc(cc1)C(=O)c2sc(Nc3ccc(cc3OC)N4CCN(C)CC4)nc2N	B6H	~{n}-[4-[[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
CN1CCC(CC1)n2cc(Nc3nc(NC4(C)CC4)c5C(=O)N(C)C=Cc5n3)cn2	B6I	6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one
Nc1nc(N)c2nc(c3cccc(O)c3)c(nc2n1)c4cccc(O)c4	B6J	3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol
O[P](O)(=O)Oc1cc(cc(O[P](O)(O)=O)c1O[P](O)(O)=O)c2cc(O[P](O)(O)=O)c(O[P](O)(O)=O)c(O[P](O)(O)=O)c2	B6K	biphenyl 3,3',4,4',5,5'-hexakisphosphate
CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)c3ccc(cc3F)C(O)(C(F)(F)F)C(F)(F)F)cc1	B6L	2-[4-(ethylsulfonyl)phenyl]-n-[2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]acetamide
NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]2CO)O[C@H]3[C@@H](O)[C@H](N)C[C@@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4N)[C@H](N)[C@@H](O)[C@H]1O	B6M	(1r,2s,3s,4r,6r)-4,6-diamino-2-{[3-o-(2,6-diamino-2,6-dideoxy-alpha-l-altropyranosyl)-beta-l-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-d-allopyranoside
Fc1ccc(N2C(=O)C=Cc3cnc4ccc(cc4c23)c5c[nH]nc5)c(c1)C(F)(F)F	B6N	1-[4-fluoranyl-2-(trifluoromethyl)phenyl]-9-(1~{h}-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
CN(C)c1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34	B6O	3-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]benzo[f]benzotriazole-4,9-dione
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O	B6P	p1,p6-di(adenosine-5') hexaphosphate
CCC(=O)Nc1cccc(c1)C(=O)c2sc(Nc3ccc(cc3)N4CCN(C)CC4)nc2N	B6Q	~{n}-[3-[[4-azanyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
COc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34	B6R	3-[3,5-bis(fluoranyl)-4-(3-methoxyphenyl)phenyl]benzo[f]benzotriazole-4,9-dione
O[S](=O)(=O)c1ccc2ncsc2c1	B6S	1,3-benzothiazole-6-sulfonic acid
CC(C)c1c(O)c2ncc(C#N)n2nc1c3ccccc3	B6T	8-oxidanyl-6-phenyl-7-propan-2-yl-imidazo[1,2-b]pyridazine-3-carbonitrile
OCc1ccc(F)c(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34	B6U	3-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione
CCN1C(=O)C2=C(O[C@@](C)(C\C=N\O)C[C@H]2C=C(C)C)c3ccc(C)nc13	B6V	(2~{r},4~{s})-6-ethyl-2-[(2~{e})-2-hydroxyiminoethyl]-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one
CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(CCNC(=O)CCl)c3	B6W	2-chloranyl-~{n}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{h}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl]ethyl]ethanamide
CCCCCC[C@H](CC(O)=O)SCC(O)=O	B6X	(3r)-3-[(carboxymethyl)sulfanyl]nonanoic acid
CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O	B6Y	(1r,2s)-2-{[n-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
COc1cc(ccc1Nc2sc(c(N)n2)C(=O)c3ccccc3)N4CCN(C)CC4	B6Z	[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]-phenyl-methanone
[K]O[P](=O)(O[K])[C@@H](CCCc1ccc(cc1)c2ccccc2)[S](=O)(=O)O[K]	B70	tripotassium (1r)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate
CCCCCCCCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1	B71	3-(decyloxy)-1-(2,2-diphosphonoethyl)pyridinium
CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O	B72	{4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid
CCCCCCCCCCCCn1cc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1	B73	3-(2,2-diphosphonoethyl)-1-dodecyl-1h-imidazol-3-ium
Cc1cccc(CO)c1	B74	(3-methylphenyl)methanol
OC(Cc1cccc(c1)c2cccc(N[S](=O)(=O)c3ccc4ccccc4c3)c2)([P](O)(O)=O)[P](O)(O)=O	B75	1-hydroxy-2-[3'-(naphthalene-2-sulfonylamino)-biphenyl-3-yl]ethylidene-1,1-bisphosphonic acid
OC(COc1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O	B76	[1-hydroxy-2-(1,1':3',1''-terphenyl-3-yloxy)ethane-1,1-diyl]bis(phosphonic acid)
COc1ccc(C)cc1OCc2ccccn2	B77	2-[(2-methoxy-5-methylphenoxy)methyl]pyridine
COc1ccc(C)c(OCc2ccncc2)c1	B78	4-[(5-methoxy-2-methylphenoxy)methyl]pyridine
COc1ccc(NC(=O)N2CCCCN3[C@H](CN(C)C)[C@@H]([C@@H]3C2)c4ccc(cc4)C#Cc5ccccc5)cc1	B79	(8r,9s,10s)-10-[(dimethylamino)methyl]-n-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C=O)C(=O)NC2=O	B7A	2'-deoxy-5-formyluridine 5'-(tetrahydrogen triphosphate)
CN1C(=O)[C@H]2CCC[C@H]2N(C3CCCC3)c4nc(Nc5ccc(cc5)C(N)=O)ncc14	B7B	4-[[(3~{r},7~{s})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C3C=CCNC3=NC2=O	B7C	3-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-7,8-dihydropyrido[2,3-d]pyrimidin-2(3h)-one
N[S](=O)(=O)c1cc2c(N[C@H](N[S]2(=O)=O)C(Cl)Cl)cc1Cl	B7D	(3r)-6-chloro-3-(dichloromethyl)-3,4-dihydro-2h-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
CO[C@H]1CC[C@]2(C[C@@H]1C)Cc3ccc(cc3[C@@]24COC(=N4)N)c5cncnc5	B7E	compound 28
OCC(F)(F)C(F)(F)C(F)(F)F	B7F	2,2,3,3,4,4,4-heptafluorobutan-1-ol
CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	B7G	heptyl beta-d-glucopyranoside
Cc1c([nH]nc1C#N)c2cc(F)c3NC(=O)C(C)(C)c3c2	B7H	5-(7-fluoranyl-3,3-dimethyl-2-oxidanylidene-1h-indol-5-yl)-4-methyl-1h-pyrazole-3-carbonitrile
C(CCCOc1ccc(cc1)c2[nH]ccn2)CCCOc3ccc(cc3)c4[nH]ccn4	B7I	2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1h-imidazole)
NC1=NC(=O)N(C=C1C=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2	B7J	2'-deoxy-5-formylcytidine 5'-(tetrahydrogen triphosphate)
CC(C)[C@@H]1C(=O)n2ncc(C#N)c2N=C1c3cnn(c3)C4CCN(CC4)C(=O)C=C	B7K	7-oxidanylidene-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-6~{h}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
OC(=O)c1cccc2cc(CNC(=O)c3cnn4cccnc34)oc12	B7L	2-({[(8r)-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}methyl)-1-benzofuran-7-carboxylic acid
CCC\C=C/C=C/CCCCCCCCC=O	B7M	(10e,12z)-hexadeca-10,12-dienal
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC	B7N	(1r)-2-{[(s)-hydroxy{[(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9z)-octadec-9-enoate
CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3ccc4OCCOc4c3)cc2	B7O	~{n}-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(F)C(=O)NC2=O	B7P	2'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate)
CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C4CCN(CC4)C(=O)CCl	B7Q	5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{h}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CN1CCC(CC1)n2cc(Nc3nc(NC4(C)CC4)c5C(=O)N(C=Cc5n3)c6cncnc6)cn2	B7R	4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one
Oc1cc(O)c2C(=O)C=COc2c1	B7S	5,7-dihydroxy-4h-1-benzopyran-4-one
CO[C@@H]1CC[C@@]2(CC1)Cc3ccc(cc3[C@@]24COC(=N4)N)c5cncc(C)c5	B7T	(1r,4r)-4-methoxy-6'-(5-methyl-3-pyridinyl)-3'h-dispiro[cyclohexane-1,2'-indene-1',4''-[1,3]oxazol]-2''-amine
C[C@@H](NC(=O)[C@@H](C)c1ccccc1)c2ccccc2	B7U	(2s)-2-phenyl-n-[(1r)-1-phenylethyl]propanamide
COc1cc(Nc2nn(cc2C(N)=O)[C@H]3COCC[C@@H]3C#N)ccc1Cl	B7V	3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3r,4s)-4-cyanooxan-3-yl]-1h-pyrazole-4-carboxamide
Nc1cccc(c1)c2cnc3[nH]cc(c4cccnc4)c3c2	B7W	3-(3-pyridin-3-yl-1~{h}-pyrrolo[2,3-b]pyridin-5-yl)aniline
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(O)=O	B7X	(3r,5r,9r)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide (non-preferred name)
COC(=O)[C@@H](NC(=O)c1cccc(c1)C(=O)CCCCl)C(C)C	B7Y	methyl (2s)-2-[[3-(4-chloranylbutanoyl)phenyl]carbonylamino]-3-methyl-butanoate
CCC(=O)N1CCN(CC1)CCc2cnn(c2)c3nccc4C(=O)NC=Nc34	B7Z	8-[4-[2-(4-propanoylpiperazin-1-yl)ethyl]pyrazol-1-yl]-3~{h}-pyrido[3,4-d]pyrimidin-4-one
CC[C@H]1CC(=C(C(=O)N1Cc2ccc(F)cc2)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O	B80	n-{3-[(6s)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2h-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O	B81	(3alpha,8alpha,17beta)-androst-5-ene-3,17-diol
CCN(CC)[S](=O)(=O)c1cc(ccc1Br)C(=O)Nc2ccccc2C(O)=O	B82	2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid
C[C@@H]1C[C@H](C)CN(C1)c2ccc(cc2Oc3ccccc3)C(=O)Nc4ccccc4C(O)=O	B83	2-[({4-[(3r,5s)-3,5-dimethylpiperidin-1-yl]-3-phenoxyphenyl}carbonyl)amino]benzoic acid
COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c4ccc(cc4)[S](=O)(=O)N5CCN(C)CC5)sc2n1	B84	(2r)-3-cyclopentyl-n-(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}propanamide
O[P](O)(=O)Cc1ccccc1	B85	benzylphosphonic acid
NC1=NC(=O)N(C=C1F)[C@H]2C[C@H](O)[C@@H](CO)O2	B86	2'-deoxy-5-fluorocytidine
O=C(CN1CCN(CC1)c2cc(ncn2)c3sc4ccccc4c3)N5CCCC5	B87	4-(1-benzothiophen-2-yl)-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidine
C[C@H](N)[P](O)(=O)C[C@@H](CC(O)=O)C(O)=O	B88	(2s)-2-{[(s)-[(1r)-1-aminoethyl](hydroxy)phosphoryl]methyl}butanedioic acid
CC\C(=N/OC/C=C/Cl)C1=C(O)C[C@@H](CC1=O)C2CCOCC2	B89	(5s)-2-[(1e)-n-{[(2e)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2h-pyran-4-yl)cyclohex-2-en-1-one
N[S](=O)(=O)NCC[C]1234[C@]56[B]789[B]15%10[B]7%11%12[B]8%13%14[B]69%15[B]%13%16%17[B]%11%14%18[B]2%10%12[B]3%16%18[Co]4%15%17%19%20[B]%21%22%23[C@@]%24%25[C@]%26%27[B]%24%28%29[B]%21%25%30[B]%28%31%32[B]%26%29%33[B]%19%27%34[B]%31%33%35[B]%22%30%32[B]%20%23%34%35	B8B	cobaltcarborane
Cc1cc2N[C@@]3(O\C(C(O)=O)=C(O)/C(O)=O)C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@@H](O)CO[P](O)(O)=O)c2cc1C	B8C	(~{e})-2-[[(4~{a}~{s})-7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2~{s},3~{s},4~{s})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-5~{h}-benzo[g]pteridin-4~{a}-yl]oxy]-3-oxidanyl-but-2-enedioic acid
CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1CO	B8D	4-o-methyl-alpha-d-glucopyranose
COC(=O)Cc1nc(sc1C)c2ccccc2	B8E	methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanoate
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O	B8F	(5beta)-3-oxours-12-en-28-oic acid
CN1C=C([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O	B8H	[(2~{r},3~{s},4~{r},5~{s})-5-[1-methyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
COC(=O)N1CCN(CC1)[C@@H]2CC[C@H](CC2)Nc3nc(Nc4cnn(C)c4)nc5C=CN(CC#N)C(=O)c35	B8I	methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
CN1C(=O)N(C2CCN(CCCn3nc(c4ccc(cc4)C(F)(F)F)c5CN(CCc35)C(=O)c6[nH]cnc6)CC2)c7ccccc17	B8J	1-[1-(3-{5-(1h-imidazole-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1h-pyrazolo[4,3-c]pyridin-1-yl}propyl)piperidin-4-yl]-3-methyl-1,3-dihydro-2h-benzimidazol-2-one
CC(=O)N1CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)N	B8K	7-acetyl, guanosine-5'-monophosphate
CC[C@H](C)c1cc(ccc1O)C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c3ccc(cc3)C(=O)c4cc(OC)ccc4O	B8L	3-[(3-sec-butyl-4-hydroxybenzoyl)amino]azepan-4-yl 4-(2-hydroxy-5-methoxybenzoyl)benzoate
CCCCC\C=C/C=C/CCCCCCCO	B8M	(8e,10z)-hexadeca-8,10-dien-1-ol
CN1C=C([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N(CC[C@@H](N)C(O)=O)C1=O	B8N	(2~{r})-2-azanyl-4-[5-[(2~{s},3~{r},4~{s},5~{r})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-3-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid
CN1C[C@@H](C[C@@H](C1)c2ccc3OCCOc3c2)NC4=Nc5cc[nH]c5C(=O)N4C	B8O	2-{[(3r,5r)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpiperidin-3-yl]amino}-3-methyl-3,5-dihydro-4h-pyrrolo[3,2-d]pyrimidin-4-one
OC(=O)CCc1nc2ccccc2nc1OCc3ccccn3	B8P	3-{3-[(pyridin-2-yl)methoxy]quinoxalin-2-yl}propanoic acid
CN1[C@H](N)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O	B8Q	3-methyl, cytidine-5'-monophosphate
CN(C)C(=O)[C@H](N)CCCCCCC[C@H](N)C(O)=O	B8R	(2s,10r)-2,10-diamino-11-(dimethylamino)-11-oxoundecanoic acid
CN1C(=O)N(C2CCN(CCCN3N=CC=C(C3=O)c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)CC2)c6cc(Cl)ccc16	B8S	n-{[2-chloro-5-(2-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1h-benzimidazol-1-yl)piperidin-1-yl]propyl}-3-oxo-2,3-dihydropyridazin-4-yl)phenyl]methyl}-4-fluorobenzamide
CNC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	B8T	4-methyl, cytidine-5'-monophosphate
COc1ccccc1C2CCN(CC2)C[C@H](O)Cn3nc(c4CNCCc34)c5ccc(c(SCCN6CCCCC6)c5)C(F)(F)F	B8V	(2s)-1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1h-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol
COc1nc(N)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	B8W	6-methyl, guanosine-5'-monophosphate
CCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO	B8X	2-[4-[4-propyl-3-[(1~{s},2~{r})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
CN1C(=O)N(C2CCN(CCCN3C=CN=C(C3=O)c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)CC2)c6cc(Cl)ccc16	B8Y	n-{[2-chloro-5-(4-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1h-benzimidazol-1-yl)piperidin-1-yl]propyl}-3-oxo-3,4-dihydropyrazin-2-yl)phenyl]methyl}-4-fluorobenzamide
COc1cc2sc(NC(=O)c3csc(COc4ccc(F)cc4)n3)nc2cc1OC	B8Z	~{n}-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[(4-fluoranylphenoxy)methyl]-1,3-thiazole-4-carboxamide
Cc1ccc2[nH]ncc2c1\C=C\n3cnc4c(Nc5ccc(cc5)[P](C)(C)=O)ncnc34	B90	n-[4-(dimethylphosphoryl)phenyl]-9-[(e)-2-(5-methyl-1h-indazol-4-yl)ethenyl]-9h-purin-6-amine
Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(/C=C/n4cnc5c(NC6CC6)ncnc45)c3)cc(c2)C(F)(F)F	B91	3-{(e)-2-[6-(cyclopropylamino)-9h-purin-9-yl]ethenyl}-4-methyl-n-[3-(4-methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C=C2CCCC[C@@H]2N3N1C(=O)N(C[C@H](CCC(O)=O)NC(=O)Cc4ccccc4)C3=O	B92	(3s)-3-({[(5s,10as)-2-{(2s)-4-carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1h-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid
CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C=C(CC2CCCCC2)CN3N1C(=O)N(CCNC(=O)c4ccc5[nH]cnc5c4)C3=O	B93	(3s)-3-({[(5s)-2-{2-[(1h-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1h-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid
CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C=C[C@@H](CCNC(=O)Cc2ccc(Cl)cc2)N3N1C(=O)N(CCCC(O)=O)C3=O	B94	(3s)-3-({[(5s,8r)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1h-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid
Brc1ccccc1OCC(=O)NCCc2[nH]c3ccccc3n2	B95	n-[2-(1h-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C	B96	1-(5-tert-butyl-2-p-tolyl-2h-pyrazol-3-yl)-3-[4-(2-morpholin-4-yl-ethoxy)-naphthalen-1-yl]-urea
C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1	B97	(10r)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8h-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one
COc1ccc2sc3C(=O)N[C@H](CN)CNc3c2c1	B98	(3r)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5h-[1]benzothieno[3,2-e][1,4]diazepin-5-one
Cc1[nH]nc2ccc(cc12)c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3c6cocc6	B99	(2s)-1-{[6-furan-3-yl-5-(3-methyl-2h-indazol-5-yl)pyridin-3-yl]oxy}-3-(1h-indol-3-yl)propan-2-amine
OC1CCC(=O)NCCSCc2cccc3c(NCCCNCCCCNCCCNc4c5ccccc5nc6c(CSCCN1)cccc46)c7ccccc7nc23	B9A	macrocyclic-bis-9-amino-acridine
CCCOc1nc(N)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	B9B	6-propyl, guanosine-5'-monophosphate
C[S](=O)(=O)Nc1ccccc1CNc2ccc3[nH]nc(c4ccc(nc4)N5CCNCC5)c3c2	B9C	n-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1h-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide
OC[C@]1(F)O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	B9D	5-fluoro-alpha-l-idopyranose
[Fe].O[C@@H](CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C3CCCC3.C4CCCC4	B9F	[(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-1-[1-hydroxy-5-(2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl)pentyl]cyclopentadienyl}iron
CCCN1[C@@H](N)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OC)C1=O	B9H	2'-methyl, 3-propyl, cytidine-5'-monophosphate
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2ccc3c(Oc4cc(O)ccc4[C@@]35OC(=O)c6ccccc56)c2	B9I	(2~{s},3~{s},4~{s},5~{r},6~{s})-3,4,5-tris(oxidanyl)-6-[(1~{r})-6'-oxidanyl-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-oxane-2-carboxylic acid
CSc1[nH]c(c(C)n1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)c2	B9K	4-(4-methyl-2-methylsulfanyl-1~{h}-imidazol-5-yl)-~{n}-(4-morpholin-4-ylphenyl)pyridin-2-amine
CN[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc2c[nH]c3ccccc23	B9L	n-[(2s)-1-hydroxy-3-(1h-indol-3-yl)propan-2-yl]-nalpha-methyl-l-phenylalaninamide
CCCC#C\C=C\CCCCCCCCCO	B9M	(10e)-hexadec-10-en-12-yn-1-ol
COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3[C@H](CCC(O)=O)C(O)=O	B9N	(2~{s})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]pentanedioic acid
CN[C@@H](C(C)C)C(=O)N[C@H](CO)Cc1csc2ccccc12	B9O	n-[(2s)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-n~2~-methyl-l-valinamide
O=C1N[C@H]2CS[C@@H](CCCCC(=O)c3ccc4ccc5cccc6ccc3c4c56)[C@H]2N1	B9P	1-biotinylpyrene
COc1ccc(cn1)[C@@H](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[C@H](C)NC(=O)C5CC5	B9Q	~{n}-[(1~{r},2~{s})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(6-methoxypyridin-3-yl)propan-2-yl]cyclopropanecarboxamide
CN[C@@H](C(C)C)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12	B9R	n-[(2s)-1-hydroxy-3-(1h-indol-3-yl)propan-2-yl]-n~2~-methyl-l-valinamide
CC1(C)CCN(CC1)C[C@H](O)Cn2nc(c3ccc(c(CNCc4ccc(F)cc4)c3)C(F)(F)F)c5CN(CCc25)[S](C)(=O)=O	B9S	(2s)-1-(4,4-dimethylpiperidin-1-yl)-3-{3-[3-({[(4-fluorophenyl)methyl]amino}methyl)-4-(trifluoromethyl)phenyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1h-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol
C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc(cc1Br)C#N)c2cnc(nc2)C3CC3	B9T	~{n}-[(1~{r},2~{s})-1-(2-bromanyl-4-cyano-phenoxy)-1-(2-cyclopropylpyrimidin-5-yl)propan-2-yl]-2,2-bis(fluoranyl)propanamide
CC(C)[C@H](O)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12	B9U	(2s)-2-hydroxy-n-[(2s)-1-hydroxy-3-(1h-indol-3-yl)propan-2-yl]-3-methylbutanamide
CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)C3=CN(C)C(=O)C=C3)c4ccccc4	B9W	2,2-bis(fluoranyl)-~{n}-[(1~{r},2~{s})-3-methyl-1-[1-(1-methyl-6-oxidanylidene-pyridin-3-yl)indazol-5-yl]oxy-1-phenyl-butan-2-yl]propanamide
CCOCCOCCC(=O)O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23	B9X	[(2r,3s,5r)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] 3-(2-ethoxyethoxy)propanoate
OCC(=O)N1CCc2n(C[C@@H](O)CN3CCCCC3)nc(c4ccc(c(SCCN5CCC(F)CC5)c4)C(F)(F)F)c2C1	B9Y	1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2s)-2-hydroxy-3-(piperidin-1-yl)propyl]-1,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethan-1-one
COc1ccc(cc1)c2ccc(Sc3ccccc3[C@H](CCC(O)=O)C(O)=O)cc2	B9Z	(2~{s})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid
[Ba++]	BA	barium ion
CCC(=O)N1CCC(CC1)[C@@H]2CCNc3n2nc(c4ccc(Oc5ccccc5)cc4)c3C(N)=O	BA0	(7s)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
OC(=O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccc(O)cc4	BA1	balanol
CCNC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(NCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc5c(N)ncnc25	BA2	5'-deoxy-5'-(ethylamino)-8-{[4-({5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)butyl]amino}adenosine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O	BA3	bis(adenosine)-5'-triphosphate
CCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O\C1=N/OC(=O)Nc2ccccc2	BA4	[[(3r,4r,5s,6r)-3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] n-phenylcarbamate
COC(=O)C1=C(N)c2cccnc2N(O)C1=O	BA5	methyl 4-azanyl-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxylate
OCCCCC[C@H](O)CO	BA6	(2s)-heptane-1,2,7-triol
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H](O)[C@H](OC(=O)c5ccccc5)[C@@H]4O)[C@@H](O)[C@H]3O	BA7	[(2r,3r,4r,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] benzoate
Oc1cc(O)c(cc1CCc2ccccn2)c3ccnn3c4ccccc4Cl	BA8	4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol
CC(C)(O)O	BA9	propane-2,2-diol
C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(N)=O	BAA	(tert-butyloxycarbonyl)-alanyl-alanyl-amine
NC(=[NH2+])c1ccc2nc(Cc3[nH]c4cc(ccc4[nH+]3)C(N)=[NH2+])[nH]c2c1	BAB	bis(5-amidino-benzimidazolyl)methane
Ic1ccc(CNC=O)cc1	BAC	n-(4-iodo-benzyl)-formamide
CNC(=O)C(C)(C)C	BAE	n-methyltrimethylacetamide
C[C@@H](NC=O)NC(=O)[C@H](C)NC(=O)OC(C)(C)C	BAF	(tert-butyloxycarbonyl)-alanyl-amino ethyl-formamide
N\C(O)=C(CCCNC(N)=N)/NC(=O)c1ccccc1	BAG	n-[(e)-2-amino-1-(3-{[amino(imino)methyl]amino}propyl)-2-hydroxyvinyl]benzamide
NC(=[NH2+])c1ccc2nc([nH]c2c1)C(O)(O)c3[nH]c4cc(ccc4n3)C(N)=[NH2+]	BAH	bis(5-amidino-2-benzimidazolyl)methane ketone hydrate
NC(=N)c1ccc2[nH]c(Cc3[nH]c4ccccc4n3)nc2c1	BAI	(5-amidino-2-benzimidazolyl)(2-benzimidazolyl)methane
CC(C)(C)C1CCN(CCCn2nc(c3ccc(c(CNCc4ccc(F)cc4)c3)C(F)(F)F)c5CN(CCc25)[S](C)(=O)=O)CC1	BAJ	1-[5-{1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1h-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]-n-[(4-fluorophenyl)methyl]methanamine
NC(=[NH2+])c1ccc2nc([nH]c2c1)C(=O)c3[nH]c4cc(ccc4n3)C(N)=[NH2+]	BAK	bis(5-amidino-2-benzimidazolyl)methane ketone
NCCC(O)=O	BAL	beta-alanine
NC(=[NH2+])c1ccccc1	BAM	benzamidine
C[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc2ccc(cc2)[N+]([O-])=O	BAN	honh-benzylmalonyl-l-alanylglycine-p-nitroanilide
NC(=N)c1ccc2nc([nH]c2c1)C(=O)c3[nH]c4cc(ccc4n3)C(N)=N	BAO	bis(5-amidino-2-benzimidazolyl)methanone
O[C@@H]1Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H](O)[C@@H]1O	BAP	1,2,3-trihydroxy-1,2,3,4-tetrahydrobenzo[a]pyrene
O=C1CCCN1	BAQ	pyrrolidin-2-one
O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(O)=O)C(O)=O	BAR	8-hydroxy-2-oxa-bicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid
CC[C@@H](NC=O)c1ccccc1	BAS	n-(1-phenyl-propyl)-formamide
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc2sccc2)C(=O)NO	BAT	4-(n-hydroxyamino)-2r-isobutyl-2s-(2-thienylthiomethyl)succinyl-l-phenylalanine-n-methylamide
OCCOCN1C=C(Cc2ccccc2)C(=O)NC1=O	BAU	1-((2-hydroxyethoxy)methyl)-5-benzylpyrimidine-2,4(1h,3h)-dione
CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1	BAV	(3s,14r,16s)-16-[(1r)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccccc3F	BAW	4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{h}-pyrazol-5-yl]benzene-1,3-diol
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1	BAX	4-{4-[({[4-chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)amino]phenoxy}-n-methylpyridine-2-carboxamide
CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H](O)[C@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@H](Cc5cccc6ccccc56)C[S](=O)(=O)C(C)(C)C)C(C)C	BAY	n-(1-benzyl-2,3-dihydroxy-4-{3-methyl-2-[2-(2-methyl-propane-2-sulfonylmethyl)-3-naphthalen-1-yl-propionylamino]-butyrylamino}-5-phenyl-pentyl)-3-methyl-2-[2-(2-methyl-propane-2-sulfonylmethyl)-3-naphthalen-1-yl-propionylamino]-butyramide
[Zn++].NC(=N)c1ccc2nc(Cc3[nH]c4cc(ccc4n3)C(N)=N)[nH]c2c1	BAZ	bis(5-amidino-benzimidazolyl)methane zinc
CN(C)c1ccc2cc(ccc2c1)C(C)=O	BB0	1-[6-(dimethylamino)naphthalen-2-yl]ethanone
CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C	BB1	2-[(formyl-hydroxy-amino)-methyl]-hexanoic acid (1-dimethylcarbamoyl-2,2-dimethyl-propyl)-amide
CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO	BB2	actinonin
CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)N(C)C	BB3	3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-benzofuran-6-sulfonic acid dimethylamide
ONC(=O)Cc1c[nH]c2ccc(Br)cc12	BB4	2-(5-bromo-1h-indol-3-yl)-n-hydroxyacetamide
CC(/S)=C(/N)C(O)=O	BB6	(2z)-2-amino-3-sulfanylbut-2-enoic acid
COCC(/S)=C(/N)C(O)=O	BB7	(2z)-2-amino-4-methoxy-3-sulfanylbut-2-enoic acid
N[C@@H]([C@@H](O)c1ccccc1)C(O)=O	BB8	(2s,3s)-beta-hydroxy-phenylalanine
N\C(=C/S)C(O)=O	BB9	(2z)-2-amino-3-sulfanylprop-2-enoic acid
NC(=N)c1ccc(C[C@@H]2CCCC[C@@H](Cc3ccc(cc3)C(N)=N)C2=O)cc1	BBA	2,7-bis-(4-amidinobenzylidene)-cycloheptan-1-one
OCCOCN1C(=O)NC(=O)C(=C1O)Cc2cccc(OCc3ccccc3)c2	BBB	1-((2-hydroxyethoxy)methyl)-5-(3-(benzyloxy)benzyl)-6-hydroxypyrimidine-2,4(1h,3h)-dione
NCCCC[S@](=O)CC(=N)CO	BBC	3-[(4-aminobutyl)sulfinyl]-2-iminopropan-1-ol
CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O)(=O)c3cccc(C)c3	BBE	n-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-n,3-dimethylbenzenesulfonamide
Fc1c(F)c(F)c(Br)c(F)c1F	BBF	1-bromo-2,3,4,5,6-pentafluorobenzene
COc1ccc(cc1)[S](=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO	BBH	1-benzyl-3-(4-methoxy-benzenesulfonyl)-6-oxo-hexahydro-pyrimidine-4-carboxylic acid hydroxyamide
CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3	BBI	(2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone
N[S](=O)(=O)NCCNc1nonc1C(/Nc2ccc(F)c(Br)c2)=N/O	BBJ	n-(3-bromo-4-fluorophenyl)-n'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide
CC(=O)N[C@H]1[C@@H](O)S[C@H](CO)[C@H](O)[C@@H]1O	BBK	2-acetamido-2-deoxy-5-thio-alpha-d-galactopyranose
C[C@H](NC(=O)OCc1ccccc1)C(O)=O	BBL	n-[(benzyloxy)carbonyl]-l-alanine
OC[C@H](O)CONC(=O)c1cc(Br)c(F)c(F)c1Nc2ccc(I)cc2F	BBM	5-bromo-n-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
NC(=O)N1N=Cc2ccccc2B1O	BBN	1-hydroxy-2,3,1-benzodiazaborinine-2(1h)-carboxamide
O=C1N(CCCN2CCOCC2)C(=O)c3cccc4cccc1c34	BBO	2-[3-(morpholin-4-yl)propyl]-1h-benzo[de]isoquinoline-1,3(2h)-dione
CC(C)(C)C1=NN(C(=O)C1)c2sc3cc(Cl)ccc3n2	BBP	(5r)-3-tert-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydro-1h-pyrazol-5-ol
CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@H]3CCO[B]34OC[C@@H](O)CO4)Oc5nccc6ccccc56	BBQ	cyclopentyl n-[(2s)-1-[(2s,4r)-2-[[(4r)-8-hydroxy-1,6,10-trioxa-5$l^{4}-boraspiro[4.5]decan-4-yl]carbamoyl]-4-isoquinolin-1-yloxy-pyrrolidin-1-yl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate
O[P](O)(=O)OCC(=O)CBr	BBR	(3-bromo-2-oxo-propoxy)phosphonic acid
CC(C)(C)c1ccc(cc1)[S](O)(=O)=O	BBS	4-tert-butylbenzenesulfonic acid
OCC[C@H]1CCN(CC1)[C@@]2(C(=O)NC(=NC2=O)O)c3ccccc3	BBT	2-hydroxy-5-[4-(2-hydroxy-ethyl)-piperidin-1-yl]-5-phenyl-1h-pyrimidine-4,6-dione
CCCCBr	BBU	1-bromobutane
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OCc2ccccc2	BBV	benzyl 2-acetamido-2-deoxy-alpha-d-glucopyranoside
Cc1ccc2c(N)ncnc2c1	BBW	7-methylquinazolin-4-amine
CCBr	BBX	1-bromoethane
Cn1nc(N)cc1c2cc(Br)c3OCOc3c2	BBY	5-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1h-pyrazol-3-amine
CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(cc6)N(C)C	BBZ	2'-(4-dimethylaminophenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-benzimidazole
O[C@H]1Cc2c(ccc3c4ccccc4c5ccccc5c23)[C@H](O)[C@H]1O	BC	benzo[g]chrysene
CN1Cc2sc3nc(SCc4ccc(Cl)cc4)nc(NCC=C)c3c2C=C1	BC0	2-{[(4-chlorophenyl)methyl]sulfanyl}-7-methyl-n-(prop-2-en-1-yl)-7,8-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
CN1c2ccccc2C(C#N)(C(=O)NCCC(O)=O)c3ccccc13	BC1	3-{[(9-cyano-9,10-dihydro-10-methylacridin-9-yl)carbonyl]amino}propanoic acid
CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)\C(=C\C=C/[C@H](C)[C@@H](OC(N)=O)C(=C/[C@H](C)[C@H]1OC)/C)C)C2=O	BC2	macbecin
NC1=Nc2c(Cc3cccnc3)c[nH]c2C(=O)N1	BC3	2-amino-7-(pyridin-3-ylmethyl)-3,5-dihydro-4h-pyrrolo[3,2-d]pyrimidin-4-one
O=C1N[C@H]2CS[C@@H](CCCCC#C)[C@H]2N1	BC4	(3as,4s,6ar)-4-(hex-5-yn-1-yl)tetrahydro-1h-thieno[3,4-d]imidazol-2(3h)-one
Nc1ccc(cc1)c2ccc(cc2)[S](N)(=O)=O	BC5	4'-aminobiphenyl-4-sulfonamide
CO[C@H]1C[C@H](C)Cc2cc(O)cc(NC(=O)\C(=C\CC[C@H](C)[C@@H](OC(N)=O)C(=C/[C@H](C)[C@H]1O)/C)C)c2	BC6	(4e,8s,9r,10e,12s,13r,14s,16r)-13,20-dihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl carbamate
CC(=O)N1CCc2n(C[C@H](O)CN3CCC(CC3)C(C)(C)O)nc(c4ccc(c(SCC(=O)N5CCCC5)c4)C(F)(F)F)c2C1	BC7	2-[5-[5-ethanoyl-1-[(2~{r})-2-oxidanyl-3-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4~{h}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone
OC(=O)CC[C@H](NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O	BC8	beta-citryl-l-glutamic acid
C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)C(=C/CCC[C@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]2CC[C@H]2C(O)=O)/C#N	BC9	(1r,2r)-2-[(2s,6e,8r,9s,11r,13s,15s,16s)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadec-6-en-2-yl]cyclobutanecarboxylic acid
CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(O)cc4	BCA	4-hydroxybenzoyl coenzyme a
COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=[N@+]5C(=Cc6n7c(C=C8[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C9=[N@@+]8[Mg]57[N@]3C2=C19)c(C)c6C(C)=O)[C@H](C)\C4=C/C	BCB	bacteriochlorophyll b
N[C@@]1(CC[C@H]2CC[C@H](N2C1=O)C(O)=O)Cc3ccccc3	BCC	(3s,6s,8ar)-6-amino-6-benzyl-5-oxooctahydroindolizine-3-carboxylic acid
OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]8CO)O[C@H]1[C@H](O)[C@H]2O	BCD	beta-cyclodextrin
C/C(O)=C(C#N)/C(=O)Nc1ccc(cc1)c2ccccc2	BCE	(2z)-n-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide
Fc1c(F)c(F)c(Cl)c(F)c1F	BCF	1-chloro-2,3,4,5,6-pentafluorobenzene
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O	BCG	3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CCCC(=O)SCC[N+](C)(C)C	BCH	2-(butyrylsulfanyl)-n,n,n-trimethylethanaminium
C[C@@H]1CCN(CCSc2cc(ccc2C(F)(F)F)c3nn(C[C@@H](O)CN4CC[C@H](CC4)N5C[C@@H](O)CC5=O)c6CCN(Cc36)[S](C)(=O)=O)CC1	BCJ	(4~{s})-1-[1-[(2~{s})-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4~{h}-pyrazolo[4,3-c]pyridin-1-yl]-2-oxidanyl-propyl]piperidin-4-yl]-4-oxidanyl-pyrrolidin-2-one
Cn1ncc(CO)c1c2ccccc2	BCK	(1-methyl-5-phenyl-1h-pyrazol-4-yl)methanol
[Mg++].CC[C@@H]1[C@@H](C)C2=Cc3[n-]c(C=C4N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)C5=C6[N-]C(=CC1=N2)C(=C6C(=O)[C@@H]5C(=O)OC)C)c(C)c3C(C)=O	BCL	bacteriochlorophyll a
C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@](O)(NC1=O)C(=C)CCO2	BCM	bicyclomycin
OCCN(CCO)CC(O)=O	BCN	bicine
CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	BCO	butyryl coenzyme a
Clc1nc(Br)nc2nc[nH]c12	BCP	2-bromo-6-chloro-purine
C[C@@H]1ONC(=C1C[S](=O)(=O)C[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4)C	BCQ	n-[(1r)-1-[({[(5s)-3,5-dimethyl-2,5-dihydroisoxazol-4-yl]methyl}sulfonyl)methyl]-2-oxo-2-({(1s)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}amino)ethyl]morpholine-4-carboxamide
CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1	BCR	beta-carotene
N[C@@H](CSCc1ccccc1)C(O)=O	BCS	benzylcysteine
OC([O-])=O	BCT	bicarbonate ion
OC[C@@H]1COc2ccccc2C1	BCU	(3r)-3,4-dihydro-2h-chromen-3-ylmethanol
N[C@@H](CCCC(=O)N[C@@H](CS)C(=O)N[C@H](C1CC1)C(O)=O)C(O)=O	BCV	d-(l-a-aminoadipoyl)-l-cysteinyl-d-cyclopropylglycine
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]3[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]3O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]1O	BCW	6-deoxy-alpha-l-galactopyranosyl-(1->4)-[6-deoxy-alpha-l-galactopyranosyl-(1->2)-beta-d-galactopyranosyl-(1->3)]-2-(ace tylamino)-2-deoxy-alpha-d-glucopyranose
N[C@@H](CS)CC(O)=O	BCX	(3r)-3-amino-4-sulfanylbutanoic acid
C[C@]1(N)CCN2CC[C@@H](C=O)N2C1=O	BCY	carboxyamino[4.3.0]bicyclo1,6-diazanonan-2-one
CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O	BCZ	3-(1-acetylamino-2-ethyl-butyl)-4-guanidino-2-hydroxy-cyclopentanecarboxylic acid
Oc1cc(O)c(cc1Cl)C(=O)N2CCC[C@@H]2c3ccc(CN4CCC(F)(F)C4)cc3	BD0	[(2~{r})-2-[4-[[3,3-bis(fluoranyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]-[5-chloranyl-2,4-bis(oxidanyl)phenyl]methanone
O[C@@H]1O[C@H]2CC=CC[C@H]2O1	BD1	3a,4,7,7a-tetrahydro-benzo [1,3] dioxol-2-one
Oc1ccc(cc1)C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c3ccc(cc3)C(=O)c4ccccc4O	BD2	3-[(4-hydroxybenzoyl)amino]azepan-4-yl 4-(2-hydroxybenzoyl)benzoate
Cn1nc(cc1C(=O)N[C@@H](Cc2cccc(c2)c3oc(C=N)nn3)C(=O)NCC=N)C(C)(C)C	BD3	nalpha-[(3-tert-butyl-1-methyl-1h-pyrazol-5-yl)carbonyl]-n-[(2e)-2-iminoethyl]-3-{5-[(z)-iminomethyl]-1,3,4-oxadiazol-2-yl}-l-phenylalaninamide
Cc1ccc2n(CCCN)c3cc(C)c4C(=O)NC(=O)c4c3c2c1	BD4	6-(3-aminopropyl)-4,9-dimethylpyrrolo[3,4-c]carbazole-1,3(2h,6h)-dione
OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)OCc4ccccc4	BD5	n-[(benzyloxy)carbonyl]-d-tyrosyl-l-phenylalanyl-l-tyrosine
CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NO)C(=O)[C@H](Cc4[nH]cnc4)NC(=O)OCc5ccccc5	BD6	n-[(benzyloxy)carbonyl]-l-histidyl-n-methyl-l-phenylalanyl-n-hydroxy-l-tryptophanamide
CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NO)C(=O)[C@H](Cc3[nH]cnc3)NC(=O)OCc4ccccc4	BD7	n-[(benzyloxy)carbonyl]-l-histidyl-n-methyl-l-phenylalanyl-n-hydroxy-l-tyrosinamide
CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N(C)CCc4ccccn4	BD8	n-undecanoyl-l-histidyl-l-phenylalanyl-n-methyl-n-(2-pyridin-2-ylethyl)-l-tyrosinamide
CCCCCCCCCCC(=O)N[C@@H](Cc1[nH]cnc1)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N(C)CCc4ccccn4	BD9	n-undecanoyl-l-histidyl-l-histidyl-n-methyl-n-(2-pyridin-2-ylethyl)-l-tyrosinamide
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH2+]Cc6ccc(C[NH2+][C@H]7C[C@@H](O[C@@H](C)[C@H]7O)O[C@H]8C[C@@](O)(Cc9c(O)c%10C(=O)c%11cccc(OC)c%11C(=O)c%10c(O)c89)C(C)=O)cc6)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O	BDA	4-methylbenzyl-n-bis[daunomycin]
OB(O)c1ccc(cc1)c2ccc(cc2)B(O)O	BDB	4,4'-biphenyldiboronic acid
CN(C)CCNC(=O)c1cccc2c(NCCCCCCCCNc3c4ccccc4nc5c(cccc35)C(=O)NCCN(C)C)c6ccccc6nc12	BDC	bis-(9-octylamino(2-dimethylaminoethyl)acridine-4-carboxamide
OCCCCCCCCCCCCBr	BDD	bromo-dodecanol
Oc1c(Br)cc(/C=N/NC(=O)c2cccnc2)c(O)c1Br	BDE	n'-[(1e)-(3,5-dibromo-2,4-dihydroxyphenyl)methylene]nicotinohydrazide
OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	BDF	beta-d-fructopyranose
NC[C@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O	BDG	2,6-diamino-2,6-dideoxy-alpha-d-glucopyranose
N[C@@H](CC(=O)N[C@@H](Cc1[nH]cnc1)C(O)=O)C(O)=O	BDH	l-beta-aspartylhistidine
CCCCc1[nH]c2C(=O)NNC(=O)c2n1	BDI	2-butyl-5,6-dihydro-1h-imidazo[4,5-d]pyridazine-4,7-dione
CC1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O	BDJ	(2z)-3-(3-chlorobenzyl)-2-imino-5,5-dimethylimidazolidin-4-one
CC(C)[C@H](NC(=O)CN1C(=O)C(=CN=C1c2sccc2)N)C(=O)C(F)(F)C(=O)NCCN3CCOCC3	BDK	2-[5-amino-6-oxo-2-(2-thienyl)-1,6-dihydropyrimidin-1-yl)-n-[3,3-difluoro-1-isopropyl-2-oxo-3-(n-(2-morpholino ethyl)carbamoyl]propyl]acetamide
CC(C)C[C@@H](N[S](=O)(=O)c1ccc(cc1)c2ccccc2)C(O)=O	BDL	n-(biphenyl-4-ylsulfonyl)-d-leucine
COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCC[C@@H](CCC([O-])=O)C([O-])=O)c1Br	BDM	brodimoprim-4,6-dicarboxylate
NC(=N)c1ccccc1	BDN	benzamidine
CC(C)C[C@@]1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O	BDO	(2z,5r)-3-(3-chlorobenzyl)-2-imino-5-methyl-5-(2-methylpropyl)imidazolidin-4-one
O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	BDP	beta-d-glucopyranuronic acid
CC(C)C[C@@]1(C)NC(=N)N(Cc2ccc(CNC(=O)Nc3ccc(cc3)C#N)cc2)C1=O	BDQ	1-(4-cyanophenyl)-3-(4-{[(2z,4r)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O	BDR	beta-d-ribofuranose
OC(=O)[C@@H](Cc1ccc2OCOc2c1)[C@H](Cc3ccc4OCOc4c3)C(O)=O	BDS	2,3-bis-benzo[1,3]dioxol-5-ylmethyl-succinic acid
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O	BDT	5-beta-dihydrotestosterone
CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CNC(=O)c2ccc(cc2)c3ccccc3)C(O)=O	BDU	me-a-9-n-(biphenyl-4-carbonyl)-amino-9-deoxy-neu5ac
CCCCNC(=O)NCc1ccc(CN2C(=N)N[C@](C)(CC(C)C)C2=O)cc1	BDV	1-butyl-3-(4-{[(2z,4r)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea
CCC[C@H]1CN(Cc2ccc(CN3C(=N)N[C@](CCC4CCCCC4)(CC5CCCCC5)C3=O)cc2)C(=O)N1	BDW	(4s)-1-(4-{[(2z,4r)-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-2-imino-5-oxoimidazolidin-1-yl]methyl}benzyl)-4-propylimidazolidin-2-one
CN1C(=N)N[C@](CCC2CCCCC2)(CC3CCCCC3)C1=O	BDX	(2e,5r)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-methylimidazolidin-4-one
Nc1ncc(nc1NCc2c(Cl)cccc2Cl)c3ccc(cc3)C(=O)N4CCC[C@@H]4CN5CCCC5	BDY	n~3~-(2,6-dichlorobenzyl)-5-(4-{[(2r)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}phenyl)pyrazine-2,3-diamine
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]1O	BDZ	6-deoxy-alpha-l-galactopyranosyl-(1->3)-[6-deoxy-alpha-l-galactopyranosyl-(1->2)-beta-d-galactopyranosyl-(1->4)]-2-(ace tylamino)-2-deoxy-beta-d-glucopyranose
N[S](=O)(=O)N1CCCCC1	BE0	piperidine-1-sulfonamide
CC(=O)N(Br)CCO[P](O)(O)=O	BE1	n-bromoacetyl-aminoethyl phosphate
Nc1ccccc1C(O)=O	BE2	2-aminobenzoic acid
O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3cccc(F)c3)[C@H](O)[C@@H](O)[C@@H](OCc4cccc(F)c4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56	BE3	n,n-[2,5-o-di-3-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol]
O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3ccc(F)cc3F)[C@H](O)[C@@H](O)[C@@H](OCc4ccc(F)cc4F)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56	BE4	(2r,3r,4r,5r)-2,5-bis[(2,4-difluorobenzyl)oxy]-3,4-dihydroxy-n,n'-bis[(1r,2s)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]hexan ediamide
O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3cccc(F)c3F)[C@H](O)[C@@H](O)[C@@H](OCc4cccc(F)c4F)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56	BE5	(2r,3r,4r,5r)-2,5-bis[(2,3-difluorobenzyl)oxy]-3,4-dihydroxy-n,n'-bis[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]hexan ediamide
O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3cc(F)ccc3F)[C@H](O)[C@@H](O)[C@@H](OCc4cc(F)ccc4F)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56	BE6	(2r,3r,4r,5r)-2,5-bis[(2,5-difluorobenzyl)oxy]-3,4-dihydroxy-n,n'-bis[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]hexanediamide
OC(=O)c1ccc([Hg]Cl)cc1	BE7	(4-carboxyphenyl)(chloro)mercury
CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CCC3)B(O)O)C2(C)C)C(C)(C)C)C(C)(C)C)[S](C)(=O)=O	BE8	[(1r)-2-cyclobutyl-1-({[(1r,2s,5s)-3-(n-{[(1s)-2,2-dimethyl-1-{[methyl(methylsulfonyl)amino]methyl}propyl]carbamoyl}-3-methyl-l-valyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-yl]carbonyl}amino)ethyl]boronic acid
N[S](=O)(=O)N=C(Oc1ccccc1)N2CCOCC2	BE9	phenyl n-sulfamoylmorpholine-4-carboximidoate
Cc1cccc2sc3[nH+]ncn3c12	BEA	5-methyl-1,2,4-triazolo[3,4-b]benzothiazole
O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H](OCc4ccccc4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56	BEB	n,n-[2,5-o-dibenzyl-glucaryl]-di-[1-amino-indan-2-ol]
CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)C(C)C	BEC	[5-(2-hydroxy-indan-1-ylcarbamoyl)-3,4-dihydroxy-2,5-[dibenzyl-oxy]-pentanoyl]-valinyl-amido-methane
O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3ccccc3F)[C@H](O)[C@@H](O)[C@@H](OCc4ccccc4F)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56	BED	n,n-[2,5-o-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol]
CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)c2cscc2)[C@H](O)[C@@H](O)[C@@H](OCc3ccc(cc3)c4cscc4)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C	BEE	n,n-[2,5-o-[di-4-thiophen-3-yl-benzyl]-glucaryl]-di-[valyl-amido-methane]
F[Be-](F)F	BEF	beryllium trifluoride ion
O[C@H](C[C@@H](OCc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)[C@@H](OCc4ccccc4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56	BEG	2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide]
O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H](OCc4ccccc4)C(=O)NCc5ccccc5	BEH	2,5-dibenzyloxy-3,4-dihydroxy-hexanedioic acid benzylamide (2-hydroxy-indan-1-yl)-amide
CC[C@H](C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC)C(=O)NC	BEI	n,n-[2,5-o-[dibenzyl]-glucaryl]-di-[isoleucyl-amido-methane]
CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)c2cccnc2)[C@H](O)[C@@H](O)[C@@H](OCc3ccc(cc3)c4cccnc4)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C	BEJ	n,n-[2,5-o-[di-4-pyridin-3-yl-benzyl]-glucaryl]-di-[valyl-amido-methane]
COc1c(F)c(F)c(C(N)=O)c(F)c1F	BEK	2,3,5,6-tetrafluoro-4-methoxy-benzamide
[O-][N+](=O)c1cc(c(cc1N(CCBr)CCBr)C(=O)NCC(=O)C=O)[N+]([O-])=O	BEL	2,4-dinitro,5-[bis(2-bromoethyl)amino]-n-(2',3'-dioxopropyl)benzamide
O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O	BEM	beta-d-mannopyranuronic acid
NC(=N)c1ccccc1	BEN	benzamidine
C/C=C/C(O)=O	BEO	butenoic acid
CC(C)COC[C@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3	BEP	1-isobutoxy-2-pyrrolidino-3[n-benzylanilino] propane
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O	BEQ	n-(carboxymethyl)-n,n-dimethyl-3-[(1-oxododecyl)amino]-1-propanaminium inner salt
COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC	BER	berberine
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O	BES	2-(3-amino-2-hydroxy-4-phenyl-butyrylamino)-4-methyl-pentanoic acid
C[N+](C)(C)CC(O)=O	BET	trimethyl glycine
CC(=O)N[C@H]1[C@H](N)C=C(CO)[C@@H](O)[C@@H]1O	BEU	n-[(1s,2r,5r,6r)-2-amino-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]acetamide
N[S](=O)(=O)N=C1NCCS1	BEV	n-[(2z)-1,3-thiazolidin-2-ylidene]sulfamide
O[n+]1ccccc1S	BEW	1-hydroxy-2-sulfanylpyridinium
COc1ccc(N[C@H](N[S](N)(=O)=O)Oc2ccccc2)cc1OC	BEX	n-[(r)-[(3,4-dimethoxyphenyl)amino](phenoxy)methyl]sulfamide
N[C@H](CCc1ccccc1)[P@@](O)(=O)C[C@@H](Cc2ccccc2)C(O)=O	BEY	(2s)-3-[(r)-[(1s)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid
OC(=O)c1ccccc1	BEZ	benzoic acid
COC(=O)CCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC6CC6)c45	BF0	methyl 4-{[(5beta,6alpha)-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxobutanoate
F[Be]F	BF2	beryllium difluoride
Oc1ccc2C(=O)N(Cc3cccc(Cl)c3F)C(=O)c2c1O	BF3	2-(3-chloro-2-fluorobenzyl)-4,5-dihydroxy-1h-isoindole-1,3(2h)-dione
F[Be--](F)(F)F	BF4	beryllium tetrafluoride ion
C[C@H]1COC2=C3N1C=C(C([O-])=O)C(=C3CC(=C2N4CCN(N)CC4)F)O	BF5	(3s)-10-(4-aminopiperazin-1-yl)-9-fluoro-7-hydroxy-3-methyl-2,3-dihydro-8h-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylate
NCC1=NC(=C/c2ccc(cc2)C(=O)c3ccccc3)\C(=O)N1CC(O)=O	BF6	[(4z)-2-(aminomethyl)-4-{[4-(benzenecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
N[C@H](Cc1ccc(Br)cc1)C(O)=O	BF7	4-bromo-d-phenylalanine
O1[Fe]S[Fe]S[Fe]S[Fe]S[Ni]1	BF8	fe(4)-ni(1)-s(5) cluster with oxygen
C[C@H](O)[C@H](N)C1=NC(=C/c2ccc(cc2)C(=O)c3ccccc3)\C(=O)N1CC(O)=O	BF9	[(4z)-2-[(1r,2s)-1-amino-2-hydroxypropyl]-4-{[4-(benzenecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
CN(C)CCNC(=O)c1cccc2nc3cccc(Br)c3nc12	BFA	9-bromo-phenazine-1-carboxylic acid (2-dimethylamino-ethyl)-amide
CC(=N)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O	BFB	n-[(1s)-1-(aminocarbonyl)-4-(ethanimidoylamino)butyl]benzamide
CCCCCCCCCCC[C@@H](O)CC=O	BFC	(r)-3-hydroxytetradecanal
N[C@@H](CC(=O)O[Be--](F)(F)F)C(O)=O	BFD	aspartate beryllium trifluoride
SCCNC(=O)c1ccccc1	BFE	n-(2-sulfanylethyl)benzamide
NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc3c(F)cc(Br)cc3F	BFF	3-[(4-bromo-2,6-difluorobenzyl)oxy]-5-{[(4-pyrrolidin-1-ylbutyl)carbamoyl]amino}isothiazole-4-carboxamide
SCCNC(=O)CC(c1ccccc1)c2ccccc2	BFG	3,3-diphenyl-n-(2-sulfanylethyl)propanamide
OC(=O)Cn1c(cc2ccc3ccccc3c12)C(O)=O	BFH	1-(carboxymethyl)-1h-benzo[g]indole-2-carboxylic acid
Fc1ccc2C(=O)N(Cc3ccc(Br)cc3F)C(=O)[C@]4(CC(=O)NC4=O)c2c1	BFI	2[4-bromo-2-fluorophenyl)methyl]-6-fluorospiro[isoquinoline-4-(1h),3'-pyrrolidine]-1,2',3,5'(2h)-tetrone
CN1CCN(CC1)c2cc(Nc3ncc(C)c(Nc4cccc(CO)c4)n3)cc(c2)[S](C)(=O)=O	BFK	[3-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-5-methylsulfonyl-phenyl]amino]pyrimidin-4-yl]amino]phenyl]methanol
C[C@H](C(O)=O)c1ccc(cc1)c2ccccc2	BFL	2-(1,1'-biphenyl-4-yl)propanoic acid
OC(=O)C(O)(C(F)(F)F)C(F)(F)F	BFM	3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoic acid
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)c2ccccc2)C(O)=O	BFN	5-acetamido-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-d-erythro-alpha-l-manno-non-2-ulopyranosonic acid
CC[C@H](C)[C@H](C=O)[C@@H](O)C(=O)NCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccc2ccccc2c1)C(=O)OCc3ccccc3	BFO	benzyl n-[(naphthalen-2-ylmethoxy)carbonyl]-l-alanyl-n~5~-[(2r,3s,4s)-3-formyl-2-hydroxy-4-methylhexanoyl]-l-ornithinate
O[C@H]1[C@H](O)[C@@](O)(CO[P](O)(O)=O)O[C@@H]1CO[P](O)(O)=O	BFP	beta fructose 1,6-diphosphate
CCCCCN(C)CCC(O)([P](O)(O)=O)[P](O)(O)=O	BFQ	ibandronate
CCCCNC(=N)N=C(N)N	BFR	n-butyl-n'-(diaminomethylidene)guanidine
C[C@@H](NC(=O)c1cc(F)ccc1O)c2ccc(Br)cc2	BFS	n-[1-(4-bromophenyl)ethyl]-5-fluoro salicylamide
C[C@@H]([C@@H](CCO[P](O)(O)=O)SC(=O)c1ccccc1)N(Cc2cnc(C)nc2N)C=O	BFT	s-benzoylthiamine o-monophosphate
CCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc3ccc(Br)cn3)c1O	BFU	1-(5-bromo-pyridin-2-yl)-3-[2-(6-fluoro-2-hydroxy-3-propionyl-phenyl)-cyclopropyl]-urea
C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5cccc(CNCc6ccccc6)c5	BFV	n-benzyl-1-{3-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1h-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine
O=C1NC(=CC=N1)NCc2occc2	BFW	4-n-furfurylcytosine
Fc1ccc(Br)c(OCCCc2ccc(cc2)C3=C(CNCC3)C(=O)N(Cc4ccccc4Cl)C5CC5)c1	BFX	4-{4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl}-n-(2-chlorobenzyl)-n-cyclopropyl-1,2,5,6-tetrahydropyridine-3-carboxamide
CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Br)ccc13	BFZ	7-bromo-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-1,3-dihydro-2h-1,4-benzodiazepin-2-one
COc1cc(cc(Br)c1OC)[C@@H]2c3ccc(N)c(N)c3OC(=C2C#N)N	BG0	(4r)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4h-1-benzopyran-3-carbonitrile
CCC[C@H](N(C)[S](=O)(=O)NC)C(=O)OC[C@H](N)C(O)=O	BG1	o-[(2s)-2-{methyl[(methylamino)sulfonyl]amino}pentanoyl]-l-serine
NC1=Nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Br)nc2C(=O)N1	BG2	8-bromoguanosine
C[C@@H]1C[C@@H](N[C@H]1C(O)=O)[S](O)(=O)=O	BG3	3-methyl-5-sulfo-pyrrolidine-2-carboxylic acid
C[C@@H]1C[C@H](N[C@H]1C(O)=O)N(C)O	BG4	5-(hydroxy-methyl-amino)-3-methyl-pyrrolidine-2-carboxylic acid
C[C@@H]1C[C@@H](NO)N[C@H]1C(O)=O	BG5	5-hydroxyamino-3-methyl-pyrrolidine-2-carboxylic acid
O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O	BG6	6-o-phosphono-beta-d-glucopyranose
CN(C)CCCn1nc(c2ccc(c(CNC(=O)C=C(C)C)c2)C(F)(F)F)c3CN(CCc13)C(=O)CC4CCNCC4	BG7	n-{[5-{1-[3-(dimethylamino)propyl]-5-[(piperidin-4-yl)acetyl]-4,5,6,7-tetrahydro-1h-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]methyl}-3-methylbut-2-enamide
OC[C@H]1O[C@@H](O)[C@H](NC(=O)c2ccccc2)[C@@H](O)[C@@H]1O	BG8	2-(benzoylamino)-2-deoxy-beta-d-glucopyranose
OC(=O)/C=C/c1ccccc1/C=C/C(O)=O	BG9	(2e,2'e)-3,3'-(1,2-phenylene)di(prop-2-enoic acid)
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	BGC	beta-d-glucopyranose
NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[C@H](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)c3ccccc3	BGD	n-benzoyl-l-glutamyl-[4-phosphono(difluoromethyl)]-l-phenylalanine-[4-phosphono(difluoro-methyl)]-l-phenylalanineamide
Cc1nc[nH]c1c2ccnc(Nc3ccc(cc3)N4CCOCC4)c2	BGE	4-(4-methyl-1~{h}-imidazol-5-yl)-~{n}-(4-morpholin-4-ylphenyl)pyridin-2-amine
NC(=[NH2+])c1ccc(cc1)c2oc(cc2)c3ccc(cc3)C(N)=[NH2+]	BGF	2,5-bis(4-guanylphenyl)furan
OC(=O)OCc1ccccc1	BGG	carbonic acid monobenzyl ester
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2CN(C(C)=O)C3=C2N=C(N)NC3=O	BGH	[(2~{r},3~{r},4~{r},5~{r})-5-(2-azanyl-7-ethanoyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
C[C@@H]([C@H](N)C(=O)N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O)C(O)=O)[C@H](O)c3ccc(O)cn3	BGI	(2s)-{[(2s,3s,4s)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (non-preferred name)
C[S](=O)(=O)N1CCc2n(CCCN3CCN(CC3)C4CC4)nc(c5ccc(Cl)c(c5)C#Cc6ccc(CNCc7ccc(Cl)cc7)cc6)c2C1	BGJ	1-{4-[(2-chloro-5-{1-[3-(4-cyclopropylpiperazin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1h-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}-n-[(4-chlorophenyl)methyl]methanamine
O=Cc1ccc(Oc2sc3cccnc3n2)cc1	BGK	4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)benzaldehyde
CCCCCCCCO[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	BGL	2-o-octyl-beta-d-glucopyranose
NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1	BGM	8-bromo-2'-deoxyguanosine-5'-monophosphate
CCCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	BGN	2-(butanoylamino)-2-deoxy-beta-d-glucopyranose
CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N	BGO	3'-o-(n-methylanthraniloyl)guanosine-5'-diphosphate
O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@H](O)[C@H](O)[C@H]1O	BGP	6-o-phosphono-beta-d-galactopyranose
OCC[C@@H](O)CO	BGQ	2-hydroxy butane-1,4-diol
[BH3-][P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N	BGR	[[(2r,3s,5r)-5-(2-azanyl-6-oxo-1h-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]boranuide
CC[S](=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	BGS	(1s)-1,5-anhydro-1-(ethylsulfonyl)-d-glucitol
CC(C)(C)OC(=O)[C@@H](N)CCC(N)=O	BGT	tert-butyl d-alpha-glutaminate
NC1=Nc2cc3nc(N)[nH]c3cc2C(=O)N1	BGU	2,6-diamino-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)[C@@]3(C)[C@H]1C=CC3=O	BGV	(3ar,4s,4ar,7ar,8r,9as)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate
OC(=O)C1CCN(CC1)Cc2ccc(Oc3sc4ccccc4n3)cc2	BGW	1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxylic acid
C[C@@H]1C=CN[C@H]1C(O)=O	BGX	4-methyl-pyrroline-5-carboxylic acid
CC(C)(C)OC(=O)N1CCC(CC1)CC(=O)N2CCc3n(CCCN4CCOCC4)nc(c5ccc(Cl)c(I)c5)c3C2	BGY	tert-butyl 4-(2-{3-(4-chloro-3-iodophenyl)-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate
CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)\C=C\C=C(/C)[C@H]2OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)\C=C\[C@@H]2C	BGZ	[(2~{s},3~{s},4~{e},6~{s},7~{r},10~{r})-3,7-dimethyl-2-[(2~{e},4~{e},6~{s})-6-methyl-7-[(2~{r},3~{r})-3-[(2~{r},3~{s})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] ethanoate
O[C@@H]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc3ccc(O)cc3)[C@@H]1Cc4ccccc4)[S](=O)(=O)c5cccc(c5)C#N	BH0	3-({5-benzyl-6-hydroxy-2,4-bis-(4-hydroxy-benzyl)-3-oxo-[1,2,4]-triazepane-1-sulfonyl)-benzonitrile
CC[C@@H]/1[C@@H](C)\C2=C\c3[nH]c(\C=C\4NC(=C5/[C@@H](C(=O)OC)C(=O)c6c(C)c([nH]c56)\C=C/1N2)/[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]\4C)c(C)c3C(C)=O	BH1	bacteriopheophytin
N[C@@H]([C@@H](O)C(O)=O)C(O)=O	BH2	(3r)-3-hydroxy-l-aspartic acid
CCCCCCCCCCCCCCC[n+]1ccn(C[C@@H]([P](O)(O)=O)[P](O)([O-])=O)c1	BH3	hydrogen [(1r)-2-(3-pentadecyl-1h-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(=N2)N	BH4	(6r,1'r,2's)-5,6,7,8 tetrahydrobiopterin
CCCCCCCCCCCCCCC[n+]1ccn(C[C@](O)([P](O)(O)=O)[P](O)([O-])=O)c1	BH5	hydrogen [(1r)-1-hydroxy-2-(3-pentadecyl-1h-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate
OB(O)CNC(=O)c1ccccc1Cl	BH6	{[(2-chlorobenzoyl)amino]methyl}boronic acid
OC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	BH7	e-amino biotinyl caproic acid
CCCCCCCCCC[n+]1ccn(C[C@H]([P](O)(O)=O)[P](O)([O-])=O)c1	BH8	hydrogen [(1s)-2-(3-decyl-1h-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate
CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)c4c[nH]nc4	BH9	4-tert-butyl-n-[6-(1h-pyrazol-4-yl)imidazo[1,2-a]pyridin-2-yl]benzamide
Nc1ccc(C(O)=O)c(O)c1	BHA	2-hydroxy-4-aminobenzoic acid
CN(C)CCSCc1cc(N)cc2C(=O)NC(=Nc12)N	BHB	2,6-diamino-8-(2-dimethylaminoethylsulfanylmethyl)-3h-quinazolin-4-one
OC(=O)c1c(C(O)=O)c(C(O)=O)c(C(O)=O)c(C(O)=O)c1C(O)=O	BHC	benzene hexacarboxylic acid
N[C@@H]([C@H](O)C(O)=O)C(O)=O	BHD	(3s)-3-hydroxy-l-aspartic acid
CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O	BHE	octyl 2-o-(6-deoxy-alpha-l-galactopyranosyl)-beta-d-galactopyranoside
O=C1C=C(Oc2c1ccc3ccccc23)c4ccccc4	BHF	2-phenyl-4h-benzo[h]chromen-4-one
CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	BHG	hexyl beta-d-galactopyranoside
CCCCNC(=N)NO	BHH	n-butyl-n'-hydroxyguanidine
C[C@](O)(CBr)CCO[P@@](O)(=O)O[P](O)(O)=O	BHI	4-bromo-3-hydroxy-3-methyl butyl diphosphate
C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5ccc6C[C@H](NCc6c5)C(=O)N7CCCCC7	BHJ	{(3s)-7-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1h-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}(piperidin-1-yl)methanone
OCC(=O)C[C@@H](Cc1ccccc1)C(O)=O	BHK	(2r)-2-benzyl-5-hydroxy-4-oxopentanoic acid
OCCCCCCBr	BHL	6-bromohexan-1-ol
C[C@](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O	BHM	(r)-3-bromo-2-hydroxy-2-methyl-n-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
OC(=O)CN(CCN(CC(O)=O)Cc1ccccc1O)Cc2ccccc2O	BHN	2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]ethanoic acid
ONC(=O)c1ccccc1	BHO	benzhydroxamic acid
OC(=O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc3ccccc3	BHP	(s)-5-(4-benzyloxy-phenyl)-4-(7-phenyl-heptanoylamino)-pentanoic acid
CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C	BHQ	2,5-ditert-butylbenzene-1,4-diol
OC(=O)CN(CCN(CC(O)=O)Cc1cccc(O)c1O)Cc2ccccc2O	BHR	2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2,3-dihydroxyphenyl)methyl]amino]ethanoic acid
C[C@@H](O)[C@@H](O)[C@H]1CNC2=C(N1)C(=O)NC(=N2)N	BHS	6s-5,6,7,8-tetrahydrobiopterin
O[S](=O)(=O)c1ccc(cc1)[NH+]=C2C=CC(C=C2)=C(c3ccc(Nc4cccc(c4)[S](O)(=O)=O)cc3)c5ccc(Nc6cccc(c6)[S](O)(=O)=O)cc5	BHT	n-[4-(bis{4-[(3-sulfophenyl)amino]phenyl}methylene)cyclohexa-2,5-dien-1-ylidene]-4-sulfobenzenaminium
C[C@H](CS)C(=O)NCB(O)O	BHU	[[(2s)-2-methyl-3-sulfanyl-propanoyl]amino]methylboronic acid
CC(C)=CC(=O)NCc1cc(ccc1C(F)(F)F)c2nn(CCCN3CCOCC3)c4CCN(Cc24)C(=O)CC5CCN(CC5)C(=O)OC(C)(C)C	BHV	tert-butyl 4-(2-{3-[3-{[(3-methylbut-2-enoyl)amino]methyl}-4-(trifluoromethyl)phenyl]-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate
CO[C@@H]1[C@@H](OC(=O)c2[nH]c(C)cc2)[C@@H](O)[C@H](Oc3ccc4C(=C(NC(=O)c5[nH]cc(C(=O)NC6=C(O)c7ccc(O[C@@H]8OC(C)(C)[C@H](OC)[C@@H](OC(=O)c9[nH]c(C)cc9)[C@H]8O)c(C)c7OC6=O)c5C)C(=O)Oc4c3C)O)OC1(C)C	BHW	coumermycin a1
OC(=O)CC[C@H](C[P@](O)(=O)CCC(O)=O)C(O)=O	BHX	(2s)-2-{[(s)-(2-carboxyethyl)(hydroxy)phosphoryl]methyl}pentanedioic acid
C[C@@H](CN[S](C)(=O)=O)c1ccc(cc1)c2ccc(cc2)[C@@H](C)CN[S](C)(=O)=O	BHY	n,n'-[biphenyl-4,4'-diyldi(2r)propane-2,1-diyl]dimethanesulfonamide
OC(=O)CN(CCN(CC(O)=O)Cc1ccccc1O)Cc2ccccc2	BHZ	2-[2-[carboxymethyl(phenylmethyl)amino]ethyl-[(2-hydroxyphenyl)methyl]amino]ethanoic acid
CN(C)CCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45	BI1	3-{1-[3-(dimethylamino)propyl]-1h-indol-3-yl}-4-(1h-indol-3-yl)-1h-pyrrole-2,5-dione
CN1CCC[C@@H]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56	BI2	3-(1h-indol-3-yl)-4-(1-{2-[(2s)-1-methylpyrrolidinyl]ethyl}-1h-indol-3-yl)-1h-pyrrole-2,5-dione
NCCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45	BI3	3-[1-(3-aminopropyl)-1h-indol-3-yl]-4-(1h-indol-3-yl)-1h-pyrrole-2,5-dione
CN1CCC[C@H]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56	BI4	3-(1h-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1h-indol-3-yl}-1h-pyrrole-2,5-dione
O=C(NCc1ccccn1)c2ccc(Oc3ccccc3)cc2	BI5	4-phenoxy-n-(pyridin-2-ylmethyl)benzamide
CC[C@H](N=C)C(=O)N[C@H]1\C=C/CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4	BI6	(3s,6s,7z,10as)-n-(diphenylmethyl)-6-{[(2s)-2-(methylideneamino)butanoyl]amino}-5-oxo-1,2,3,5,6,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxamide
C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c4cc(on4)c5sc(Cl)cc5	BI7	3-[(3~{a}~{s},4~{r},8~{a}~{s},8~{b}~{r})-4-[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]-1,3-bis(oxidanylidene)-4,6,7,8,8~{a},8~{b}-hexahydro-3~{a}~{h}-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium
Cn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4cn(CCCN)c5ccccc45	BI8	3-[1-(3-aminopropyl)-1h-indol-3-yl]-4-(1-methyl-1h-indol-3-yl)-1h-pyrrole-2,5-dione
CNC(=O)c1ccccc1Nc2nc(Nc3ccc(cc3OC)N4CCOCC4)ncc2Cl	BI9	2-({5-chloro-2-[(2-methoxy-4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl}amino)-n-methylbenzamide
Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)CCN2CCN(CC2)c3cccc(c3)C(F)(F)F	BIA	1-(3,4,dihydroxy-5-nitrophenyl)-3-{4-[3-(trifluoromethyl) phenyl] piperazin-1-yl}propan-1-one
C[C@@H](CN)C([O-])=O	BIB	beta-amino isobutyrate
N[C@]1(CCN2CC[C@@H](C=O)N2C1=O)Cc3ccccc3	BIC	3-amino-3-benzyl-9-carboxamide[4.3.0]bicyclo-1,6-diazanonan-2-one
C/C=C/C(=O)C[C@H]1CC[C@H](C)[C@H](CC(=O)NC[C@H](O)[C@H](C)C(=O)NCCC[C@H]2O[C@@]3(CCC[C@@H](CC[C@H](C)\C=C(/C)[C@H](C)O)O3)CC[C@@H]2C)O1	BID	bistramide a
Oc1ccc(C(=O)c2ccccc2)c(c1O)[N+]([O-])=O	BIE	(3,4-dihydroxy-2-nitrophenyl)(phenyl)methanone
N[C@@H](Cc1ccc(cc1)c2ccccc2)C(O)=O	BIF	(r)-2-amino-3-(4-phenylcyclohexyl)propanoic acid
CCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23	BIG	(3r,4s)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol
O[S](=O)(=O)c1ccc2cc(ccc2c1)[S](O)(=O)=O	BIH	naphthalene-2,6-disulfonic acid
CN[C@@H]1CCN(C1)[C@@H]2C=CC(=Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)NC(C)C)n3)C(=C2)OC	BII	2-{[5-chloro-2-({(1e,4r)-2-methoxy-4-[(3r)-3-(methylamino)pyrrolidin-1-yl]cyclohexa-2,5-dien-1-ylidene}amino)pyrimidin-4-yl]amino}-n-(1-methylethyl)benzenesulfonamide
COc1cc(ccc1N=C2N=C[C@H](Cl)C(=N2)Nc3cccc4CN(C)C(=O)c34)N5CCN(C)CC5	BIJ	7-{[(2z,5s)-5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]imino}-2,5-dihydropyrimidin-4-yl]amino}-2-methyl-2,3-dihydro-1h-isoindol-1-one
OC(=O)c1cc2cc(O)ccc2cc1O	BIK	3,7-dihydroxy-2-naphthoic acid
CC[C@H](C)[C@H](N)CC(O)=O	BIL	(3r,4s)-3-amino-4-methylhexanoic acid
CN(C)c1nc2CCCn3cc(c4ccccc34)C5=C(C(=O)NC5=O)c6cn(CCCCc1cc2)c7ccccc67	BIM	bis-(indole)maleimide pyridinophane
CC[n+]1c(C)c(C(=O)OC(C)C)c(c2ccccc2Cl)c(C(O)=O)c1C(O)=O	BIN	2,3-dicarboxy-4-(2-chloro-phenyl)-1-ethyl-5-isopropoxycarbonyl-6-methyl-pyridinium
C[C@@H](O)[C@@H](O)c1cnc2N=C(N)NC(=O)c2n1	BIO	biopterin
OC(=O)[C@H](CI)Cc1ccccc1	BIP	2-benzyl-3-iodopropanoic acid
CCCNC(=O)[C@@H]1Cc2ccc(Oc3cc(C[C@H](NC(=O)OCc4ccccc4)C(=O)N[C@@H](CC(N)=O)C(=O)N1)ccc3[N+]([O-])=O)cc2	BIQ	benzyl [12-(2-amino-2-oxoethyl)-4-nitro-10,13-dioxo-15-[(propylamino)carbonyl]-2-oxa-11,14-diazatricyclo[15 .2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaen-9-yl]carbamate
C[C@H](N)[P@](O)(=O)C[C@@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](C)C(O)=O	BIR	n-[3-[(1-aminoethyl)(hydroxy)phosphoryl]-2-(1,1'-biphenyl-4-ylmethyl)propanoyl]alanine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)C(F)(F)CCCC(F)(F)[P](O)(O)=O)[C@@H](O)[C@H]3O	BIS	1,1,5,5-tetrafluorophosphopentylphosphonic acid adenylate ester
Cc1ccc2N=C3N(CC[C@@]3(O)C(=O)c2c1)c4ccccc4	BIT	(-)-1-phenyl-1,2,3,4-tetrahydro-4-hydroxypyrrolo[2,3-b]-7-methylquinolin-4-one
C[C@@H](CCBr)[C@H](N)C(O)=O	BIU	5-bromo-l-isoleucine
CC(C)(O)CCCC(CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C	BIV	21-nor-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol, 20-(4-hydroxy-4-methylpentyl)-, (1a,3b,5z,7e)
OC(=O)C1CCN(CC1)C(=O)Cn2c3cc(ccc3c(C4CCCCC4)c2c5cocc5)C(O)=O	BIW	1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-furan-3-yl-1h-indole-6-carboxylic acid
N[C@@H](CC[P@@](O)(=O)C[C@@H](CCC(O)=O)C(O)=O)C(O)=O	BIX	(2s)-2-{[(s)-[(3s)-3-amino-3-carboxypropyl](hydroxy)phosphoryl]methyl}pentanedioic acid
CC1(C)SC(=CN[C@H]1C(O)=O)C(O)=O	BIY	(3s)-2,2-dimethyl-3,4-dihydro-2h-1,4-thiazine-3,6-dicarboxylic acid
C[C@@H]1CN(C(=O)c2[nH]c3ccc(NC(=O)Nc4ccc5[nH]c(cc5c4)C(=O)N6C[C@@H](C)c7c6cc(O)c8[nH]cc(C)c78)cc3c2)c9cc(O)c%10[nH]cc(C)c%10c19	BIZ	bizelesin
OC[C@H](O)[C@@H](O[S]([O-])(=O)=O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	BJ1	(1r,2s)-1-[(1s)-1,2-dihydroxyethyl]-3-[(2r,3s,4s)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-2-hydroxypropyl sulfate
C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)[C@@H](N)CC(O)=O)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O	BJ2	(2~{s})-1-[(2~{s})-2-[[(1~{s})-1-[(2~{s})-1-[(2~{s})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
NC(=N)NCCC[C@H](NC(=O)[C@H](C[C@@H]1CNc2ccccc12)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)[P](=O)(Oc7ccccc7)Oc8ccccc8	BJ3	~{n}-[(2~{r})-1-[[(2~{s})-1-[[(2~{s})-1-[[(1~{r})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{s})-2,3-dihydro-1~{h}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-6-[5-[(4~{r})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
COc1cccc2C(=O)NC(=Nc12)c3ccc(C)cc3	BJ4	8-methoxy-2-(4-methylphenyl)-3,4-dihydroquinazolin-4-one
CC(=O)[N@]1CCCCCNC(=O)CCC(=O)[N@@]2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	BJ5	desferrioxamine b
OC(=O)CCc1oc(c2ccccc2)c(n1)c3ccccc3	BJ6	3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid
S1[Fe]S[Fe]1.S2[Fe]S[Fe]2.S3[Fe]S[Fe]3S[Fe]4S[Fe]S4	BJ8	double cubane cluster
N[C@@H]([C@H](O)[C@@H](O)COC(N)=O)C(=O)N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=C(C(O)=O)C(=O)NC2=O)C(O)=O	BJ9	1-{(2r,3r,4s,5r)-5-[(s)-{[(2s,3s,4s)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}(carboxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (non-preferred name)
NC(=N)NCCC[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N	BJA	(2s)-1-[(2r)-2-(benzylsulfonylamino)-5-guanidino-pentanoyl]-n-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
OC(=O)CCCc1cc2cc(Cl)ccc2n1[S](=O)(=O)c3ccc4ncsc4c3	BJB	4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl]butanoic acid
CC(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCC[C@@H](C3)C(C)(C)N4CCCCC4=O)c1	BJC	(1r,3s)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-{[3-(1-methylethyl)benzyl]amino}propyl]-3-[1-methyl-1-(2-oxopiperidin-1-yl)ethy l]cyclohexanecarboxamide
C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5ccc(Cl)c(CNCc6ccccc6)c5	BJD	n-benzyl-1-{2-chloro-5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1h-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine
OC[C@H]1O[C@@H]2[C@H](OC3=NC(=O)C=CN23)[C@@H]1O	BJE	2,2'-anhydro-(1-beta-d-ribofuranosyl)uracil
CC(C)C[C@H](N)c1nc(CC(C)C)c(O)n1CC(O)=O	BJF	{2-[(1s)-1-amino-3-methylbutyl]-5-hydroxy-4-(2-methylpropyl)-1h-imidazol-1-yl}acetic acid
CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cc(C(N)=O)c(n4C)c5cc(Cl)ccc5C)cc2	BJG	2-(5-chloro-2-methylphenyl)-1-methyl-5-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1h-pyrrole-3-carboxamide
CC(=O)N[C@@H](Cc1cccc(C(O)=O)c1O)B(O)O	BJH	1(r)-1-acetamido-2-(3-carboxy-2-hydroxyphenyl)ethyl boronic acid
CC(=O)N[C@@H](Cc1cccc(c1)C(O)=O)B(O)O	BJI	1(r)-1-acetamido-2-(3-carboxyphenyl)ethyl boronic acid
C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(CCc5ccc(Cl)c(CNCc6ccccc6)c5)c4	BJJ	n-benzyl-1-{2-chloro-5-[2-(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1h-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethyl]phenyl}methanamine
COc1ccc(C[NH3+])cc1O	BJK	(4-methoxy-3-oxidanyl-phenyl)methylazanium
CCOC(=O)[C@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	BJL	n-[(3r)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-l-tyrosine
N[C@H](C(=O)N1[C@@H](C[C@@H]2C[C@H]12)C=N)C34C[C@H]5C[C@H](CC(O)(C5)C3)C4	BJM	(2~{s})-2-azanyl-1-[(1~{s},3~{s},5~{s})-3-(iminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(5~{r},7~{s})-3-oxidanyl-1-ad amantyl]ethanone
[NH3+]CCc1cccnc1	BJN	2-pyridin-3-ylethylazanium
NC(/CCC(O)=O)=C1/N=C(C=C2C=CC(=O)C=C2)C(=O)N1CC(O)=O	BJO	(4z)-4-amino-4-{1-(carboxymethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-1,5-dihydro-2h-imidazol-2-ylidene}butanoic acid
OB(O)[C@H](Cc1cccc(c1)C(O)=O)NC(=O)Cc2ccccc2	BJP	(1r)-2-phenylacetamido-2-(3-carboxyphenyl)ethyl boronic acid
COC(=O)[C@@H]([NH3+])Cc1ccccc1	BJQ	[(2~{s})-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]azanium
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C	BJR	(4s,7r)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-n,n,n-trimethyl-4,9-dioxo-3,5,8-trioxa-4lambda~5~-phosphahexacosan-1-aminium
C[C@H]1COCCN1CCCn2nc(c3ccc(Cl)c(c3)C#Cc4ccc(Cl)c(CNCc5ccccc5)c4)c6CN(CCc26)C(=O)C(N)=O	BJS	2-(3-[3-({3-[(benzylamino)methyl]-4-chlorophenyl}ethynyl)-4-chlorophenyl]-1-{3-[(3s)-3-methylmorpholin-4-yl]propyl}-1,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoacetamide
OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)OC[C@H](O)[C@H](O)[C@@H](CO[P](O)(=O)OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	BJT	[(2~{r},3~{s},4~{s})-2-[(2~{s},3~{s},4~{r},5~{r},6~{s})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)-5-[oxidanyl-[(2~{r},3~{s},4~{s})-2,3,4-tris(oxidanyl)-5-[oxidanyl-[(2~{r},3~{s},4~{s})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-pentoxy]phosphoryl]oxy-pentyl] [(2~{s},3~{r},4~{r})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] hydrogen phosphate
CCCCCCCCCCCCCC(=O)NCC(O)=O	BJU	n-tetradecanoylglycine
COc1ccc(cc1CNCc2ccccc2)C#Cc3cc(ccc3Cl)c4nn(CCCN5CCOCC5)c6CCN(Cc46)[S](C)(=O)=O	BJV	n-benzyl-1-{5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1h-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-2-methoxyphenyl}methanamine
CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN[C@]3(CCCC(O)=O)O[C@@H]4[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)O[C@@H]4S3)NC(=O)OCc8ccccc8	BJW	4-[(2~{r},3~{a}~{r},5~{r},6~{r},6~{a}~{r})-5-[[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-[[(5~{s})-6-[[(2~{s})-3-(1~{h}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]butanoic acid
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O	BJX	repaglinide
C[S](=O)(=O)N1CCc2n(C[C@@H](O)CN3CCC(CC3)c4c[nH]c5cc[n+](O)cc45)nc(c6ccc(cc6)C(F)(F)F)c2C1	BJY	5-hydroxy-3-{1-[(2s)-2-hydroxy-3-{5-(methylsulfonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1h-pyrazolo[4,3-c]pyridin-1-yl}propyl]piperidin-4-yl}-1h-pyrrolo[3,2-c]pyridin-5-ium
CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2c3ccc(cc3)C#N)c4ccc(cn4)C(O)=O)c5cc(Cl)cc(Cl)c5	BJZ	6-[(5s,9r)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine-3-carboxylic acid
Clc1cccc(NC(=O)c2ccccn2)c1	BK0	n-(3-chlorophenyl)pyridine-2-carboxamide
CC(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc14	BK1	1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CC(C)(C)n1nc(c2ccc3ccccc3c2)c4c(N)ncnc14	BK2	1-tert-butyl-3-naphthalen-2-yl-1h-pyrazolo[3,4-d]pyrimidin-4-amine
Nc1ncnc2n(CC3CCNCC3)nc(Cc4cccc5ccccc45)c12	BK3	3-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
COc1ccc2cc(ccc2c1)c3nn(C(C)C)c4ncnc(N)c34	BK4	3-(6-methoxynaphthalen-2-yl)-1-(propan-2-yl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CCOc1ccc2cc(ccc2c1)c3nn(C(C)C)c4ncnc(N)c34	BK5	3-(6-ethoxynaphthalen-2-yl)-1-(propan-2-yl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
COc1ccc2cc(ccc2c1)c3nn(CC4CCNCC4)c5ncnc(N)c35	BK6	3-(6-methoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CCOc1ccc2cc(ccc2c1)c3nn(CC4CCNCC4)c5ncnc(N)c35	BK7	3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CCOc1ccc2cc(ccc2c1)c3cc(CN4CCNCC4)cc5n[nH]c(N)c35	BK8	4-(6-ethoxynaphthalen-2-yl)-6-(piperazin-1-ylmethyl)-2h-indazol-3-amine
CCOc1ncnc2ccccc12	BK9	4-ethoxyquinazoline
CCCCC(=O)CC(O)=O	BKA	3-oxoheptanoic acid
ONC(=O)CCCCNC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC3)c4cc(Cl)cc(c4)C(F)(F)F	BKB	5-{4-[3-chloro-5-(trifluoromethyl)phenyl]piperazine-1-sulfonyl}-n-[5-(hydroxyamino)-5-oxopentyl]-2,3-dihydro-1h-indole-1-carboxamide
CO[C@H](C/C=C\C=C\CC/C=C/C[C@H](C)/C=C/C(CC(O)=O)=C\C(O)=O)\C(C)=C/C=C(\C)C(O)=O	BKC	bongkrekic acid
CC(=O)N1CCc2n(CC3CC3)nc(c2C1)c4cccc5[nH]ccc45	BKD	1-[1-(cyclopropylmethyl)-3-(1h-indol-4-yl)-1,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
COc1ccc(cc1)n2cc(c3ccccc3)c4C(=O)NC=Nc24	BKE	7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-one
CO[C@@H]1\C=C/C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]3(C)O[C@H]3[C@@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4	BKF	(1s,2s,3s,5s,6s,16z,18z,20r,21s)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-methylpropanoate
OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4	BKH	(2~{r},3~{r},4~{s},5~{r},6~{r})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Brc1ccc(cc1)c2cn(c3ccccc3)c4N=CNC(=O)c24	BKI	5-(4-bromophenyl)-7-phenyl-3,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-one
Cn1cc(cn1)c2cc3cccc(c3cn2)c4nn(C5CCOCC5)c6CCN(Cc46)C(C)=O	BKJ	1-{3-[3-(1-methyl-1h-pyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
OC[C@H]1O[C@@H](Sc2cccc(Cl)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4	BKK	(2~{s},3~{r},4~{s},5~{r},6~{r})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
CO[C@@H]1/C=C/C=C(\C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](O)[C@]3(C)O[C@H]3[C@@H](C)[C@H]4C[C@@]1(O)NC(=O)O4	BKL	(1r,2s,3s,5s,6s,16e,18e,20r,21s)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaene-8,23-dione
CCC(\C=C)=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)\C(C(O)=O)=C(/C)C(O)=O	BKM	(2z)-2-[(1r)-3-{[(2r,3s,4r,7s,8s,11s,13r,16e)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid
CCOC(=O)CCCC(C)=O	BKN	ethyl 5-oxohexanoate
O[C@H]1C[C@H](N(C1)C(=O)CCCOc2ccccc2\C=C\c3ccccc3)C(=O)N4CCSC4	BKO	1-[4-oxidanyl-2-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-1-yl]-4-[2-[(~{e})-2-phenylethenyl]phenoxy]butan-1-one
NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2N1	BKP	5'-o-[(s)-hydroxy{[(s)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine
CCOC(=O)CCC(C)=O	BKQ	ethyl levulinate
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C	BKR	deacetyltaxol
Clc1ccc(cc1)c2cn(c3ccccc3)c4N=CNC(=O)c24	BKS	5-(4-chlorophenyl)-7-phenyl-3,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-one
CO[C@H]1\C=C\C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CC(C)(C)SSC)[C@@]3(C)O[C@H]3[C@@H](C)[C@@H]4C[C@]1(O)NC(=O)O4	BKU	(1s,2s,3s,5r,6s,16e,18e,20s,21r)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2s)-2-{methyl[3-methyl-3-(methyldisulfanyl)butanoyl]amino}propanoate (non-preferred name)
Brc1ccc(cc1)n2cc(c3ccccc3)c4C(=O)NC=Nc24	BKV	7-(4-bromophenyl)-5-phenyl-3,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-one
COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3CC(O)=O	BKW	2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]ethanoic acid
CO[C@@H]1\C=C\C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC)[C@@]3(C)O[C@@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4	BKX	(1s,2r,3r,5r,6r,16e,18e,20r,21s)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2s)-2-{methyl[3-(methyldisulfanyl)propanoyl]amino}propanoate (non-preferred name)
OC(=O)c1ccc(COc2ccccc2C=C3C(=O)c4ccccc4C3=O)cc1	BKY	4-({2-[(1,3-dioxo-1,3-dihydro-2h-inden-2-ylidene)methyl]phenoxy}methyl)benzoic acid
CC(=O)CCc1ccc(O)cc1	BKZ	4-(4-hydroxyphenyl)butan-2-one
CN(C)c1sc(C[S](N)(=O)=O)nn1	BL0	1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfonamide
C[C@H]1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)[S](N)(=O)=O	BL1	4-chloro-n-[(2s)-2-methyl-2,3-dihydro-1h-indol-1-yl]-3-sulfamoylbenzamide
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(O)=O	BL2	n-(tert-butoxycarbonyl)-l-leucine
Cc1c([nH]c(\C=C2/N=C(\C=C3/NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)\C=C4/NC(=O)C(=C4C=C)C	BL3	3-[2-[(z)-[3-(2-carboxyethyl)-5-[(z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methy l]-5-[(z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1h-pyrrol-3-yl]propanoic acid
Cc1cccc2N=C3N(CC[C@@]3(O)C(=O)c12)c4ccccc4	BL4	(3as)-3a-hydroxy-5-methyl-1-phenyl-1,2,3,3a-tetrahydro-4h-pyrrolo[2,3-b]quinolin-4-one
CCCC[C@@H](CNNC[C@H](CCCC)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc2ccccc2	BL5	2-{n'-[2-(5-amino-1-phenylcarbamoyl-pentylcarbamoyl)-hexyl]-hydrazinomethyl}-hexanoic acid(5-amino-1-phenylcarbamoyl-pentyl)-amide
Cc1ccc2C(=O)[C@]3(O)CCN(c4ccccc4)C3=Nc2c1	BL6	(3as)-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4h-pyrrolo[2,3-b]quinolin-4-one
O[C@@]12CCN(c3ccccc3)C1=Nc4ccccc4C2=O	BL7	(3as)-3a-hydroxy-1-phenyl-1,2,3,3a-tetrahydro-4h-pyrrolo[2,3-b]quinolin-4-one
C[C@@H]1[C@@H](C=C)/C(NC1=O)=C/C2=NC(=C/c3[nH]c(\C=C\4NC(=O)C(=C\4C)C=C)c(C)c3CCC(O)=O)\C(=C2C)CCC(O)=O	BL8	3-[2-[(z)-[5-[(z)-[(3r,4r)-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1h-pyrrol-3-yl]propanoic acid
Cc1c([nH]c(\C=C2/N=C(\C=C3/NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)\C=C4/NC(=O)C(=C4C)C=C	BLA	biliverdine ix alpha
C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5scc(n5)c6scc(n6)C(=O)NCCCCNC(N)=[NH2+]	BLB	bleomycin b2
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	BLD	brassinolide
CC(C)C[C@H](N)B(O)O	BLE	leucine boronic acid
Clc1ccc(Cn2cnc(c3ccccc3)c2c4c([nH]c5cc(Cl)ccc45)C(=O)NCCN6CCOCC6)cc1	BLF	6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1h-imidazol-5-yl]-n-[2-(morpholin-4-yl)ethyl]-1h-indole-2-carboxamide
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[S](O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]2C[C@H]([NH2+][C@@H]2CO)C(=O)NCC[S](O)(=O)=O	BLG	4-o-(4-o-sulfonyl-n-acetylglucosamininyl)-5-methylhydroxy-l-proline-taurine
NC(=N/O)/N1CC[C@@H](CC1)CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)[S](=O)(=O)Cc4ccccc4	BLI	4-oxo-2-phenylmethanesulfonyl-octahydro-pyrrolo[1,2-a]pyrazine-6-carboxylic acid [1-(n-hydroxycarbamimidoyl)-piperidin-4-ylmethyl]-amide
C[As](O)(=O)CC[C@H](N)C(O)=O	BLJ	(2s)-2-amino-4-[hydroxy(methyl)arsoryl]butanoic acid
CC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	BLK	[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2s)-2-azanyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](CCc3ccccc3)[C@@H](O)[C@H](O)[C@@H](CCc4ccccc4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56	BLL	(2r,3r,4r,5r)-3,4-dihydroxy-n,n'-bis[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide
C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5scc(n5)c6scc(n6)C(=O)NCCC[SH](C)C	BLM	bleomycin a2
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc2ccccc2)C#N	BLN	morpholine-4-carboxylic acid [1s-(2-benzyloxy-1r-cyano-ethylcarbamoyl)-3-methyl-butyl]amide
CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)N2C=CC(=NC2=O)O)C(N)=N	BLO	1-(4-{[(3r)-3-amino-5-{[(z)-amino(imino)methyl](methyl)amino}pentanoyl]amino}-2,3,4-trideoxy-d-erythro-hex-2-enopyranuronosyl)-4-hydroxypyrimidin-2(1h)-one
Cc1ncc(CO[P](O)(O)=O)c(CNNC(=O)CNC(=O)c2ccccc2[N+]([O-])=O)c1O	BLP	(5-hydroxy-6-methyl-4-((2-(2-(2-nitrobenzamido)acetyl)hydrazinyl)methyl)pyridin-3-yl)methyl dihydrogen phosphate
OC(=O)CCNC(=O)c1ccc(N\N=C2/C=CC(=O)C(=C2)C(O)=O)cc1	BLQ	(3e)-3-({4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazono)-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CC1=C(C=C)C(/NC1=O)=C/c2[nH]c(Cc3[nH]c(\C=C4/NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C	BLR	3-[5-[(z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1h-pyrrol-2-yl]methyl]-4-methyl-1h-pyrrol-3-yl]propanoic acid
CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)N2C=CC(=NC2=O)N)C(N)=N	BLS	blasticidin s
OC[C@@H](O[S]([O-])([O-])[O-])[C@@H](O)C[Se@+]1C[C@@H](O)[C@H](O)[C@H]1CO	BLT	1,4-dideoxy-1,4-[[2r,3r)-2,4-dihydroxy-3-(sulfoxy)butyl]episelenoniumylidene]-d-arabinitol inner salt
CC1=C(CCC(O)=O)C(=O)N\C1=C/c2[nH]c(\C=C3/N/C(=C\C4=NC(=O)C(=C4C)CCC(O)=O)C(=C3C)C=C)c(C=C)c2C	BLV	biliverdin ix gamma chromophore
N[C@@H](CCCC[NH3+])B(O)O	BLY	lysine boronic acid
COc1cc2ncn(c3sc(C(N)=O)c(O[C@H](C)c4ccccc4Cl)c3)c2cc1OC	BLZ	5-[5,6-bis(methyloxy)-1h-benzimidazol-1-yl]-3-{[1-(2-chlorophenyl)ethyl]oxy}-2-thiophenecarboxamide
CCCCn1cc[n+](C)c1	BM0	1-butyl-3-methyl-1h-imidazol-3-ium
Cc1cccc(c1)[C@]23SCCN2C(=O)c4ccccc34	BM1	(r)-(+)9b-(3-methyl)phenyl-2,3-dihydrothiazolo[2,3-a]isoindol-5(9bh)-one
NC(=N)NCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)N[S](=O)(=O)c2ccc3ccccc3c2	BM2	s-(r*,r*)]-4-[aminoiminomethyl)amino]-n-[[1-[3-hydroxy-2-[(2-naphthalenylsulfonyl)amino]-1-oxopropyl]-2-pyrrolidinyl] methyl]butanamide
CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	BM3	2-acetamido-2-deoxy-alpha-d-mannopyranose
CC[C@]1(CCCCN(CCCCCCCCCN2CCCC[C@@](CC)(C2)c3cccc(O)c3)C1)c4cccc(O)c4	BM4	3-[(3r)-3-ethyl-1-{9-[(3s)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]nonyl}azepan-3-yl]phenol
COC(=O)[C@@H]1CS[C@]2(N1C(=O)c3ccccc23)c4ccccc4	BM5	(r)-(+) 5(9bh)-oxo-9b-phenyl-2,3-dihydrothiazolo[2,3-a]isoindol-3-carboxylic acid methyl ester
CC1(C)CCC(C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C([O-])=O	BM6	4-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-[1,3]dioxolan-2-yl]-benzoic acid
CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	BM7	2-acetamido-2-deoxy-beta-d-mannopyranose
Cc1cc(ccc1N)c2sc3ccccc3n2	BM8	4-(1,3-benzothiazol-2-yl)-2-methyl-aniline
NC(=N)N1CCC[C@@H](C1)C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)N[S](=O)(=O)c3ccc4ccccc4c3	BM9	[s-(r*,r*)]-1-(aminoiminomethyl)-n-[[1-[n-[(2-naphthalenylsulfonyl)-l-seryl]-3-pyrrolidinyl]methyl]-3-piperidenecarboxa mide
OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	BMA	beta-d-mannopyranose
CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccccc2)CC[C@H]3CC[C@H](N3C1=O)C(=O)NC(c4ccccc4)c5ccccc5	BMB	(3s,6s,7r,9as)-7-[2-(benzylamino)ethyl]-n-(diphenylmethyl)-6-{[(2s)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1h-pyrrolo[1,2-a]azepine-3-carboxamide
Cn1nc(cc1C(O)=O)c2ccc3OCOc3c2	BMC	3-(1,3-benzodioxol-5-yl)-1-methyl-1h-pyrazole-5-carboxylic acid
CCCC(N)=O	BMD	butyramide
OCCS	BME	beta-mercaptoethanol
CCOC(=O)Nc1cc(nn2c(C)nnc12)c3ccc(C)c(N[S](C)(=O)=O)c3	BMF	bromosporine
C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2Cn3cnc[n+]3C2)[C@@H]1C)C([O-])=O	BMG	(4r,5s)-3-(6,7-dihydro-5h-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-5-[(1s,2r)-1-formyl-2-hydroxypropyl]-4-meth yl-4,5-dihydro-1h-pyrrole-2-carboxylate
C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@H]2Cn3cnc[n+]3C2)[C@@H]1C)[C@H](O)[O-])C(O)=O	BMH	5h-pyrazolo(1,2-a)(1,2,4)triazol-4-ium, 6-((2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo(3.2.0)hept-2-en-3-yl)thio)-6,7-dihydro-, hydroxide, inner salt, (4r-(4alpha,5beta,6beta(r*)))-
Cc1cc(cc2nc([nH]c12)C3=C(NCc4ccccn4)C=CNC3=O)n5ccnc5	BMI	3-[5-(1h-imidazol-1-yl)-7-methyl-1h-benzimidazol-2-yl]-4-[(pyridin-2-ylmethyl)amino]pyridin-2(1h)-one
CC[C@@H](C)CCCCCCCCCCC(O)=O	BMJ	(12r)-12-methyltetradecanoic acid
C[C@]12N[C@H](Cc3ccccc13)c4ccccc24	BMK	(5s,10r)-5-methyl-10,11-dihydro-5h-5,10-epiminodibenzo[a,d][7]annulene
Oc1ccc(Br)cc1	BML	4-bromophenol
CBr	BMM	bromomethane
COc1cc2ccccc2cc1[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	BMN	(1r)-1,4-anhydro-2-deoxy-1-(3-methoxynaphthalen-2-yl)-5-o-phosphono-d-erythro-pentitol
C(CNCCCNc1c2ccccc2nc3ccccc13)CNc4c5ccccc5nc6ccccc46	BMO	n-acridin-9-yl-n'-[3-(acridin-9-ylamino)propyl]propane-1,3-diamine
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)NC(=O)C=C2O	BMP	6-hydroxyuridine-5'-phosphate
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)CC(=O)NC2=O	BMQ	1-(5'-phospho-beta-d-ribofuranosyl)barbituric acid
COc1cc2ccccc2cc1[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3	BMR	((2r,3s,5r)-3-hydroxy-5-(3-methoxynaphthalen-2-yl)methyl-tetrahydrogen-triphosphate
CC1(C)CC[C@H](c2cnc3ccccc3c2)c4cc(ccc14)C(=O)Nc5ccc(cc5)C(O)=O	BMS	4-[(4,4-dimethyl-1,2,3,4-tetrahydro-[1,2']binapthalenyl-7-carbonyl)-amino]-benzoic acid
CN[C@@H]([C@H](O)[C@H](C)C\C=C\C)C(O)=O	BMT	4-methyl-4-[(e)-2-butenyl]-4,n-methyl-threonine
Cn1nc(cc1NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C	BMU	1-(5-tert-butyl-2-methyl-2h-pyrazol-3-yl)-3-(4-chloro-phenyl)-urea
O=[S](=O)(N1Cc2cc(ccc2N(C[C@H]1Cc3ccccc3)Cc4c[nH]cn4)C#N)c5sccc5	BMV	3-benzyl-1-(1h-imidazol-4-ylmethyl)-4-(thien-2-ylsulfonyl)-2,3,4,5-tetrahydro-1h-1,4-benzodiazepine-7-carbonitrile
Oc1cccc(c1)c2nc(nc3N(CCc23)c4ccc5[nH]cnc5c4)N6CCOCC6	BMW	3-[7-(1h-benzimidazol-5-yl)-2-(morpholin-4-yl)-6,7-dihydro-5h-pyrrolo[2,3-d]pyrimidin-4-yl]phenol
CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O	BMX	2-acetamido-2-deoxy-6-o-phosphono-alpha-d-mannopyranose
NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ccccc3O	BMZ	2-(2-hydroxy-phenyl)-1h-benzoimidazole-5-carboxamidine
Cn1nnc(n1)c2onc(O)c2CC(N)C(O)=O	BN1	(s)-2-amino-3-[3-hydroxy-5-(2-methyl-2h-tetrazol-5-yl)isoxazol-4-yl]propionic acid
OC(=O)CCCCCCOc1c(Cl)cc(NC(=O)NC(=O)c2ccccc2Cl)cc1Cl	BN2	7-[2,6-dichloro-4-({[(2-chlorobenzoyl)amino]carbonyl}amino)phenoxy]heptanoic acid
OC(=O)CCCOc1ccc(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1	BN3	4-[3-chloro-4-({[(2,4-dichlorobenzoyl)amino]carbonyl}amino)phenoxy]butanoic acid
Cc1c(C)c(OCCCC(O)=O)ccc1NC(=O)NC(=O)c2ccc(Cl)cc2Cl	BN4	4-[4-({[(2,4-dichlorobenzoyl)amino]carbonyl}amino)-2,3-dimethylphenoxy]butanoic acid
Cc1c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)cccc1OCCCCC(O)=O	BN5	5-[3-({[(2,4-dichlorobenzoyl)amino]carbonyl}amino)-2-methylphenoxy]pentanoic acid
CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)NN(CC2CC2)C(=O)N[C@@H](CC3CC3)[C@@H](O)C(=O)NCC(=O)N[C@H](C(O)=O)c4ccccc4	BN6	(2s,8r,9s,15s)-15-cyclohexyl-9,12-bis(cyclopropylmethyl)-8-hydroxy-20-methyl-4,7,11,14,17-pentaoxo-2-phenyl-18-oxa-3,6,10,12,13,16-hexaazahenicosan-1-oic acid
CC(C)COC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	BN7	2-methylpropyl 5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoate
ONC(=O)CCCCCNC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)c3cc(Cl)cc(c3)C(F)(F)F	BN8	6-{[(4-{4-[3-chloro-5-(trifluoromethyl)phenyl]piperazine-1-sulfonyl}phenyl)carbamoyl]amino}-n-hydroxyhexanamide
OC(=O)C(Cc1cccc2ccccc12)Cc3cccc4ccccc34	BNA	bis-(naphthyl-1-methyl) acetic acid
CN1CCN(CC1)C(=O)c2ccc(NC3=NC(=CN(C)C3=O)c4cccc(NC(=O)c5ccc(cc5)N6CCCCC6)c4C)cc2	BNB	n-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide
CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	BNC	5-beta-24-nor-cholane-3(alpha),7(alpha),12(alpha)-triol
CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CNC(=O)c2ccccc2)C(O)=O	BND	methyl 5-acetamido-3,5,9-trideoxy-9-[(phenylcarbonyl)amino]-d-glycero-alpha-d-galacto-non-2-ulopyranosidonic acid
CC[C@]1(CCCCN(C)C1=O)c2cccc(Oc3cc(ccc3C#N)[C@](C)(N)c4cncn4C)c2	BNE	2-[3-(3-ethyl-1-methyl-2-oxo-azepan-3-yl)-phenoxy]-4-[1-amino-1-(1-methyl-1h-imidizol-5-yl)-ethyl]-benzonitrile
O=CNCc1ccccc1	BNF	n-benzylformamide
CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	BNG	nonyl beta-d-glucopyranoside
CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](CC3CC3)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c4ccccc4	BNH	[(n-{3-[(n-{cyclohexyl[(isobutoxycarbonyl)amino]acetyl}-3-cyclopropylalanyl)amino]-4-cyclopropyl-2-oxobutanoyl}glycyl)amino](phenyl)acetic acid
[O-][N+](=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1	BNI	5-(2-oxo-hexahydro-thieno[3,4-d]imidazol-6-yl)-pentanoic acid (4-nitro-phenyl)-amide
O=C1NC(=CS1)c2cccc(c2)[S](=O)(=O)NC3CCCC3	BNJ	n-cyclopentyl-3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide
Clc1ccc(cc1[S](=O)(=O)NC2CCCC2)C3=CSC(=O)N3	BNK	2-chloro-n-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide
c1ccc(cc1)c2ccccc2	BNL	biphenyl
O=C1NC(=CS1)c2cc(NC(=O)C3CC3)cc(c2)[S](=O)(=O)NC4CCCC4	BNM	n-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide
CC(=O)N[C@@H](Cc1ccc(cc1)C(N)=N)C(O)=O	BNN	acetyl-p-amidinophenylalanine
CCCC[C@H](N)B(O)O	BNO	norleucine boronic acid
C(COCc1ccccc1)COc2ccc(cc2)[C@H]3CCNC[C@@H]3OCc4ccc5ccccc5c4	BNP	(3r,4r)-4-{4-[3-(benzyloxy)propoxy]phenyl}-3-(2-naphthylmethoxy)piperidine
O=C(CC(c1ccccc1)c2ccccc2)Nc3sc4ccccc4n3	BNQ	~{n}-(1,3-benzothiazol-2-yl)-3,3-diphenyl-propanamide
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](O)[C@H]([NH2+]Cc6ccc(C[NH2+][C@H]7[C@@H](O)C[C@@H](O[C@H]7C)O[C@H]8C[C@@](O)(Cc9c(O)c%10C(=O)c%11cccc(OC)c%11C(=O)c%10c(O)c89)C(C)=O)cc6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O	BNR	bis-daunorubicin
O[S](=O)(=O)c1ccccc1	BNS	benzenesulfonic acid
CC(C)C1=C(Br)C(=O)C(=C(Br)C1=O)C	BNT	2,5-dibromo-3-isopropyl-6-methylbenzo-1,4-quinone
CCN1C=C(C(O)=O)C(=O)c2cc(Br)c(cc12)N3CCNCC3	BNU	6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
CC[C@H](C)CCCCCCCCCCC(O)=O	BNV	(12s)-12-methyltetradecanoic acid
C[C@@H](O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[P](O)(O)=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(O)=O	BNW	udp-n-acetyl-muramic acid-4'phosphate
OC[C@H]1O[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O	BNX	2-o-phosphono-beta-d-glucopyranose
Cc1c(Nc2ccccc2C(O)=O)cccc1[N+]([O-])=O	BNY	2-(2-methyl-3-nitroanilino)benzoic acid
c1ccccc1	BNZ	benzene
OC[C@H]1C[C@H]2O[C@H]2[C@@H](O)[C@@H]1O	BO0	(1~{s},2~{s},3~{r},4~{r},6~{r})-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3-diol
N[S](=O)(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	BO1	n-(4-sulfamoylphenyl)-beta-d-glucopyranosylamine
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O	BO2	n-[(1r)-1-(dihydroxyboryl)-3-methylbutyl]-n-(pyrazin-2-ylcarbonyl)-l-phenylalaninamide
OB(O)O	BO3	boric acid
O[B-](O)(O)O	BO4	borate ion
CN1CC/C=C/CCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O	BO5	(9e)-19-chloranyl-13-methyl-16,18-bis(oxidanyl)-13-azabicyclo[13.4.0]nonadeca-1(15),9,16,18-tetraene-3,14-dione
C[n+]1ccc(\C=C\c2ccc3[nH]c4ccc(/C=C/c5cc[n+](C)cc5)cc4c3c2)cc1	BO6	3,6-bis[(e)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-9h-carbazole
COc1cccc(OC)c1C(O)=O	BO7	2,6-dimethoxybenzoic acid
C[C@@H](NC(=O)CCCC[C@@H](N)C(O)=O)[B-](O)(O)O	BO8	(d-alpha-aminopimelylamino)-d-1-ethylboronic acid
C[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(O)=O)B(O)O	BO9	n1-[(1r)-1-(dihydroxyboryl)ethyl]-n2-[(tert-butoxycarbonyl)-d-gamma-glutamyl]-n6-[(benzyloxy)carbonyl-l-lysinamide
Oc1nc(Br)nc2nc[nH]c12	BOA	2-bromo-6-hydroxy-purine
CCCCC[C@@H](O)[C@H](CCO)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	BOB	(s)-2-amino-5-((r)-1-(carboxymethylamino)-3-((3s,4r)-1,4-dihydroxynonan-3-ylthio)-1-oxopropan-2-ylamino)-5-oxopentanoic acid
CC(C)(C)OC(O)=O	BOC	tert-butyl hydrogen carbonate
COc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(N)nc4N	BOD	5-{4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCCOCc3ccccc3)C(=O)NC1=O	BOE	2'-o-[2-(benzyloxy)ethyl] thymidine-5'-monophosphate
C[C@H]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4nnc(C)n4c5ccc(C)cc5	BOF	(3r)-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]-3,4-dihydroquinoxalin-2(1h)-one
CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	BOG	octyl beta-d-glucopyranoside
C[C@@H](N)C(=O)Nc1sc(c2cccc(O)c2)c(n1)C(C)=O	BOH	(2~{r})-2-azanyl-~{n}-[4-ethanoyl-5-(3-hydroxyphenyl)-1,3-thiazol-2-yl]propanamide
CN/1C(=O)N(C=CC/1=N/OCc2ccc(Cl)cc2)[C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O	BOI	[[(2~{r},3~{s},4~{r},5~{r})-5-[(4~{e})-4-[(4-chlorophenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
CCCc1nc(N)nc(N)c1N2CCN(CC2)c3ccccc3	BOJ	5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine
Ic1ccccc1C(=O)Nc2ccccc2	BOL	2-iodo-n-phenylbenzamide
CCC\C=C/C=C/CCCCCCCCCO	BOM	hexadeca-10,12-dien-1-ol
CC1(C)OB(OC1(C)C)c2ccc(N[S](N)(=O)=O)cc2	BON	n-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamide
COc1ccc(Br)cc1	BOP	1-bromo-4-methoxybenzene
CCOC(=O)c1cc(oc1CN)C(C)(C)C	BOQ	ethyl 2-(aminomethyl)-5-~{tert}-butyl-furan-3-carboxylate
N[C@@H](CCCNC(N)=N)B(O)O	BOR	(1r)-1-amino-4-{[(e)-amino(imino)methyl]amino}butylboronic acid
N[S](=O)(=O)c1ccc(NC(=O)c2ccccc2S)cc1	BOS	n-[4-(aminosulfonyl)phenyl]-2-mercaptobenzamide
s1cnc2ccccc12	BOT	benzothiazole
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)c2ccccc2c3ccccc3C(O)=O)C=O	BOU	(2r,4s)-2-[(1r)-1-{[(2'-carboxybiphenyl-2-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CC(C)C[C@H](NC(=O)c1[nH]c2cccc(F)c2c1)C(=O)NN(C[C@@H]3CCNC3=O)C(=O)CF	BOV	4-fluoranyl-~{n}-[(2~{s})-1-[2-(2-fluoranylethanoyl)-2-[[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxidanylidene-pentan-2-yl]-1~{h}-indole-2-carboxamide
CCCCCCCCO[S](N)(=O)=O	BOW	octyl sulfamate
OC(=O)c1ccccc1	BOX	benzoic acid
Cc1ccc(cc1)[C@H](O)[P](O)(O)=O	BOY	[(r)-hydroxy(4-methylphenyl)methyl]phosphonic acid
[Zn++].NC(N)c1ccc2nc([nH]c2c1)C(=O)c3[nH]c4cc(ccc4n3)C(N)N	BOZ	bis(5-amidino-benzimidazolyl)methanone zinc
O[C@@H]1Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H](O)[C@@H]1O	BP	(-)-7s,8r,9r-trihydroxy-7,8,9,10-tetrahydro benzo[a]pyrene
Nc1sc(CCSCCc2sc(N)nn2)nn1	BP0	5,5'-(sulfanediyldiethane-2,1-diyl)bis(1,3,4-thiadiazol-2-amine)
Brc1ncnc2nc[nH]c12	BP1	6-bromo-7h-purine
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C2)O[P]([O-])(=O)O[P]([O-])([O-])=O	BP2	(+)-bornyl diphosphate
Oc1cccc(c1O)c2ccccc2Cl	BP3	2'-chloro-biphenyl-2,3-diol
OC(=O)Cc1ccc(cc1)c2ccccc2	BP4	biphenyl-4-ylacetic acid
N[C@@H](Cc1ccc(nc1)c2ccccn2)C(O)=O	BP5	3-(2,2'-bipyridin-5-yl)-l-alanine
Oc1cccc(c1O)c2c(Cl)cccc2Cl	BP6	2',6'-dichloro-biphenyl-2,6-diol
Oc1ccc(cc1O)c2ccccc2	BP7	1,1'-biphenyl-3,4-diol
Nc1sc(CCCCCc2sc(N)nn2)nn1	BP8	5,5'-pentane-1,5-diylbis(1,3,4-thiadiazol-2-amine)
Nc1sc(CCCCc2sc(N)nn2)nn1	BP9	5,5'-butane-1,4-diylbis(1,3,4-thiadiazol-2-amine)
O[C@@H]1Cc2c(cc3ccc4cccc5ccc2c3c45)[C@H](O)[C@H]1O	BPA	7s,8r,9r-trihydroxy-7,8,9,10-tetrahydro benzo[a]pyrene
COC(=O)[C@H]1C(=O)c2c(C)c3[nH]c2c1c4nc(cc5[nH]c(cc6nc(c3)C(=C/C)/[C@H]6C)c(C(C)=O)c5C)[C@@H](C)[C@@H]4CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	BPB	bacteriopheophytin b
O[C@@H]1Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H](O)[C@@H]1O	BPC	(7r,8r,9r)-7,8,9,10-tetrahydrobenzo[def]chrysene-7,8,9-triol
OC(=O)c1cccc2N(c3cccc(c3)C(F)(F)F)c4cccc(C(O)=O)c4Oc12	BPD	n-(m-trifluoromethylphenyl) phenoxazine-4,6-dicarboxylic acid
NCCCSC[C@H](N)CO	BPE	(2s)-2-amino-3-[(3-aminopropyl)sulfanyl]propan-1-ol
CC[NH+]=C(N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)C(N)=[NH+]CC	BPF	n,n'-(furan-2,5-diylbis{benzene-4,1-diyl[(z)-aminomethylylidene]})diethanaminium
OCCCCn1cnc2C(=O)NC(=Nc12)Nc3ccccc3	BPG	9-(4-hydroxybutyl)-n2-phenylguanine
CC[C@@H]1[C@@H](C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c5[C@@H](C(=O)OC)C(=O)c6c(C)c([nH]c56)cc1n2)c(C)c3C(C)=O	BPH	bacteriopheophytin a
O[C@@H]1Cc2c(ccc3ccc4ccccc4c23)[C@@H](O)[C@@H]1O	BPI	(1s)-1,2,3,4-tetrahydro-benzo[c]phenanthrene-2,3,4-triol
O[C@H]1Cc2c(ccc3ccc4ccccc4c23)[C@H](O)[C@H]1O	BPJ	(1r)-1,2,3,4-tetrahydro-benzo[c]phenanthrene-2,3,4-triol
Cc1oc(nc1COc2cccc(CO)c2)c3ccccc3	BPK	{3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl}methanol
CNC(=O)Nc1c2ccccc2c3ccc4cccc5ccc1c3c45	BPL	1-benzo[a]pyren-6-yl-3-methyl-urea
O[P](O)(=O)Oc1ccc(Cc2ccc(O[P](O)(O)=O)cc2)cc1	BPM	4-phosphonooxy-phenyl-methyl-[4-phosphonooxy]benzen
OCc1ccc(cc1)[N+]([O-])=O	BPN	paranitrobenzyl alcohol
NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N2CC[C@H](CC2)C(=O)c3ccccc3)c4ccccc4	BPO	3-[(z)-amino(imino)methyl]-n-[2-(4-benzoyl-1-piperidinyl)-2-oxo-1-phenylethyl]benzamide
NC(=N)c1ccc2[nH]c(cc2c1)C(=O)N3CCC(CC3)Cc4ccccc4	BPP	2-(4-benzylpiperidine-1-carbonyl)-1h-indole-5-carboximidamide
CC(C)(C)OC(=O)NCc1c[nH]c2N=C(N)NC(=O)c12	BPQ	tert-butyl [(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate
OB(O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2	BPR	(2r)-n-[(2r)-2-(dihydroxyboryl)-1-l-prolylpyrrolidin-2-yl]-n-[(5r)-5-(dihydroxyboryl)-1-l-prolylpyrrolidin-2-yl]-l-prolinamide
O[S@@](=O)c1ccccc1c2ccccc2	BPS	1,1'-biphenyl-2-sulfinic acid
N.N.N.N.NCCCCN.Cl[Pt].Cl[Pt]	BPT	bis(trans-platinum ethylenediamine diamine chloro)complex
Brc1ccc2n3cccc3C(=O)Nc2c1	BPU	7-bromopyrrolo[1,2-a]quinoxalin-4(5h)-one
OC(=O)C(=O)CBr	BPV	bromopyruvate
NCCCc1ccc(Cl)cc1	BPW	3-(4-chlorophenyl)propan-1-amine
OC(=O)[C@H](Cc1ccccc1)CC(O)(O)C[N+]([O-])=O	BPX	(2r)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic acid
Oc1cccc(c2ccccc2)c1O	BPY	biphenyl-2,3-diol
Oc1ccc(cc1)C2(CCCCC2)c3ccc(O)cc3	BPZ	4,4'-cyclohexane-1,1-diyldiphenol
C[C@H]1N(C2CCCC2)c3cc(ccc3N(C)C1=O)c4nc(nn4c5ccc(C)cc5C)C(=O)N6CCN(C)CC6	BQ0	(3r)-4-cyclopentyl-6-[1-(2,4-dimethylphenyl)-3-(4-methylpiperazine-1-carbonyl)-1h-1,2,4-triazol-5-yl]-1,3-dimethyl-3,4-dihydroquinoxalin-2(1h)-one
COc1nc2ccc(Br)cc2cc1[C@@H](c3ccccc3)[C@@](O)(CCN(C)C)c4cccc5ccccc45	BQ1	bedaquiline
OCC(=O)N1CCc2ccccc2C1	BQ2	1-(3,4-dihydro-1~{h}-isoquinolin-2-yl)-2-oxidanyl-ethanone
CC(C)(C)OC(=O)N1CCc2ccc(N)cc2C1	BQ3	tert-butyl 7-amino-3,4-dihydroisoquinoline-2(1h)-carboxylate
OC(=O)\C(O)=C\C(=O)c1cccc(O)c1	BQ4	(2z)-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobut-2-enoic acid
NCc1nn(c2ccccc2)c3CCCc13	BQ5	(1-phenyl-5,6-dihydro-4~{h}-cyclopenta[c]pyrazol-3-yl)methanamine
Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[C@@H]3COc4cc(F)c(C)cc4C3	BQ6	4-(3-cyano-3-methylazetidine-1-carbonyl)-n-[(3s)-7-fluoro-6-methyl-3,4-dihydro-2h-1-benzopyran-3-yl]-5-methyl-1h-pyrrole-2-sulfonamide
N[C@@H](c1ccccc1)C(F)(F)C(O)=O	BQ7	(3s)-3-amino-2,2-difluoro-3-phenylpropanoic acid
C[C@@H](NC(N)=N)C(=O)Nc1sc(c2cc(O)cc(O)c2)c(n1)C(C)=O	BQ8	(2~{r})-~{n}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide
CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCC\C=C\C\C=C\C/C=C/CC	BQ9	(2r)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl (5e,8e,11e)-tetradeca-5,8,11-trienoate
OC(=O)[C@H](CC1CC1)NC(=O)C2(CCN(CC2)Cc3ccccc3C(F)(F)F)c4ccc(Br)cc4	BQA	n-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carbonyl]-3-cyclopropyl-l-alanine
OC(=O)c1cc(cc(I)c1O)N=Nc2ccc(cc2)[N+]([O-])=O	BQB	5-(4-nitrophenylazo)-3-iodosalicylic acid
O=C1N=C(NC2=C1CN(CC2)C(=O)c3ccc4N[S](=O)(=O)Cc4c3)c5ccccc5	BQC	5-(4-oxo-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6(4h)-carbonyl)-1,3-dihydro-2h-2lambda~6~,1-benzothiazole-2,2-dione
CCC(=O)N1CC[C@@H](O)[C@H]1C(=O)Nc2ccc3cc(Br)ccc3c2	BQD	(3r)-n-(6-bromonaphthalen-2-yl)-3-hydroxy-1-propanoyl-l-prolinamide
CC(=O)C1=C(SC(N1)=NC(=O)[C@H]2CNCCN2CCC3CCC(F)(F)CC3)c4cncc(N)c4	BQE	(~{n}~{z},2~{r})-~{n}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-3~{h}-1,3-thiazol-2-ylidene]-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]piperazine-2-carboxamide
OC(=O)c1ccc(cc1)C(=O)N2CCC3=C(C2)C(=O)Oc4ccccc34	BQF	4-(5-oxo-1,5-dihydro-2h-[1]benzopyrano[3,4-c]pyridine-3(4h)-carbonyl)benzoic acid
NC(=N)NCCC[C@H](NC(=O)[C@H](C[C@@H]1CNc2ccccc12)NC(=O)[C@H](COCc3ccccc3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)[P](=O)(Oc7ccccc7)Oc8ccccc8	BQG	(2~{r})-~{n}-[(2~{s})-1-[[(2~{s})-1-[[(1~{r})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{s})-2,3-dihydro-1~{h}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]-2-formamido-3-phenyl-propanamide
CC(=O)c1csc(NC(=O)[C@@H]2CNCCN2)n1	BQH	(2~{s})-~{n}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
Cc1sc(Nc2nccc(C)n2)nc1c3c[nH]nc3	BQI	5-methyl-n-(4-methylpyrimidin-2-yl)-4-(1h-pyrazol-4-yl)-1,3-thiazol-2-amine
CCCn1nc(c2ccc(c(SCCN3CCCCC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)C(=O)CN(C)C	BQJ	2-(dimethylamino)-1-[4-(2-oxo-2-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperidin-1-yl]ethan-1-one
CC(=O)c1nc(NC(=O)[C@H]2CNCCN2)sc1c3cc(O)cc(O)c3	BQK	(2~{r})-~{n}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
N[C@@H](CO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O)C=O	BQL	[(2~{s})-2-azanyl-3-oxidanylidene-propyl] [(2~{r},3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1	BQM	3-({4-[(1e)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline
FC(F)(F)c1c(Sc2ccccc2OCc3cccnc3)ccc(\C=C\C(=O)N4CCOCC4)c1C(F)(F)F	BQN	4-{(2e)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine
C[C@@H](O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O)[C@H](N)C=O	BQO	[(2~{r},3~{s})-3-azanyl-4-oxidanylidene-butan-2-yl] [(2~{r},3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
OCCCn1nc(c2ccc(c(SCCN3CCC(F)CC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)CC6CCCCC6	BQP	2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-(3-hydroxypropyl)-1,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
CC(=O)c1nc(NC(=O)[C@@H]2CNCCN2)sc1c3cncc(N)c3	BQQ	(2~{s})-~{n}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
CNC(=O)CNc1cnc2ccc(cc2n1)c3ccc(OC)c(OC)c3	BQR	n~2~-[7-(3,4-dimethoxyphenyl)quinoxalin-2-yl]-n-methylglycinamide
CCCn1nc(c2ccc(c(SCCN3CCCCC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)CC6CCCCC6	BQS	2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
C[C@@H](N)C(=O)Nc1sc2CCCC(=O)c2n1	BQT	(2~{r})-2-azanyl-~{n}-(4-oxidanylidene-6,7-dihydro-5~{h}-1,3-benzothiazol-2-yl)propanamide
Nc1ccc(cc1CCC(O)=O)c2csc(COc3ccccc3)n2	BQU	3-[2-azanyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]phenyl]propanoic acid
C[S](=O)(=O)NC(=O)c1cccc(CSc2sccc2)c1	BQV	n-(methylsulfonyl)-3-{[(thiophen-2-yl)sulfanyl]methyl}benzamide
C[C@@H](NC(N)=N)C(=O)N[C@@H]1N[C@@H](CS1)C(C)=O	BQW	(2~{r})-2-carbamimidamido-~{n}-(4-ethanoyl-1,3-thiazolidin-2-yl)propanamide
Nc1ncnc2n(CCCCN[S](=O)(=O)NC(=O)NCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cnc12	BQX	1-[4-(6-aminopurin-9-yl)butylsulfamoyl]-3-[4-[(4~{s})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]urea
COc1ccccc1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O	BQY	2-methoxyphenyl beta-d-galactopyranoside
OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	BQZ	galactinol
[Br-]	BR	bromide ion
OC(=O)[C@@H]1Nc2c(ccc(c2[C@@H]3C=CC[C@H]13)[N+]([O-])=O)C(O)=O	BR0	(3as,4r,9br)-9-nitro-3a,4,5,9b-tetrahydro-3h-cyclopenta[c]quinoline-4,6-dicarboxylic acid
O[C@@H](CCCCCCc1ccccc1)c2oc(cn2)c3ccc(CBr)cn3	BR1	(1s)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl}-7-phenylheptan-1-ol
COC1=NN=C2N=C[C@@H](NC(=O)c3c(F)ccc(N[S](=O)(=O)c4ccccc4)c3F)C=C12	BR2	2,6-difluoro-n-[(5s)-3-methoxy-5h-pyrazolo[3,4-b]pyridin-5-yl]-3-[(phenylsulfonyl)amino]benzamide
Cc1ccc2O[C@@H](CCc2c1)C[PH]([O-])=O	BR3	(6-methyl-3,4-dihydro-2h-chromen-2-yl)methylphosphinate
OC(=O)CC[C@@H](CCc1ccccc1)NC(=O)CCCCCCc2ccccc2	BR4	6-phenyl-4(r)-(7-phenyl-heptanoylamino)-hexanoic acid
CCOCC[PH]([O-])=O	BR5	2-ethoxyethylphosphinate
NC(=N)c1ccc(cc1)C=Nc2ccc(Br)cc2	BR6	(e)-4-((4-bromophenylimino)methyl)benzimidamide
C[C@@]12C[C@@]3(C)CC(N)(C1)CC(Br)(C2)C3	BR7	bromomemantine
O=C1CC(=O)NC(=O)N1	BR8	barbituric acid
Nc1cc(Br)cnc1N	BR9	5-bromopyridine-2,3-diamine
CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc5cc(NC(=O)CCN6CCCC6)ccc25)cc1	BRA	9-[4-(n,n-dimethylamino)phenylamino]-3,6-bis(3-pyrrolidinopropionamido) acridine
OCc1ccc(Br)cc1	BRB	para-bromobenzyl alcohol
OC(=O)CCCCCCCCCCCBr	BRC	12-bromododecanoic acid
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2CC=CCNC2=O	BRD	1-beta-ribofuranosyl-1,3-diazepinone
Cc1c(nc2ccc(F)cc2c1C(O)=O)c3ccc(cc3)c4ccccc4	BRE	2-biphenyl-4-yl-6-fluoro-3-methyl-quinoline-4-carboxylic acid
Cc1c(nc2ccc(F)cc2c1C(O)=O)c3ccc(cc3)c4ccccc4F	BRF	6-fluoro-2-(2'-fluoro-1,1'-biphenyl-4-yl)-3-methylquinoline-4-carboxylic acid
NC1=Nc2nc(Br)[nH]c2C(=O)N1	BRG	8-bromoguanine
NC(Cc1onc(O)c1Br)C(O)=O	BRH	(s)-2-amino-3-(4-bromo-3-hydroxy-isoxazol-5-yl)propionic acid
CO[C@H]1[C@@H](C)O[C@H](O)C[C@H]1O	BRI	(o4)-methyl-2-deoxyfucose
OCCBr	BRJ	2-bromoethanol
COc1ccc(cc1)N=C2NC(=C(S2)C(=O)c3ccc(OC)cc3)N	BRK	{(2z)-4-amino-2-[(4-methoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-5-yl}(4-methoxyphenyl)methanone
CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c3ccccn3	BRL	2,4-thiazolidiinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-(9cl)
OC(=O)CBr	BRM	2-bromoacetyl group
NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1	BRN	berenil
[Br]	BRO	bromo group
OCC(Br)=C	BRP	2-bromo-2-propene-1-ol
Nc1[nH+]c(Nc2cccc(Cl)c2)sc1C(=O)c3ccc(F)cc3	BRQ	{[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl](4-fluorophenyl)methanone
CCCC[C@H](CN(O)C=O)C(O)=O	BRR	(2r)-2-{[formyl(hydroxy)amino]methyl}hexanoic acid
C[C@H](c1ccc(Cl)cc1)c2cc(cc(c2O)[N+]([O-])=O)[N+]([O-])=O	BRS	2-[1-(4-chloro-phenyl)-ethyl]-4,6-dinitro-phenol
NC(=O)c1cncc(Br)c1	BRT	5-bromonicotinamide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O	BRU	5-bromo-2'-deoxyuridine-5'-monophosphate
Nc1c(Br)c(C(O)=O)c(Br)c(C(O)=O)c1Br	BRV	5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid
O/N=C1/C(Nc2ccccc12)=C3/C(=O)Nc4cc(Br)ccc34	BRW	6-bromoindirubin-3'-oxime
OC[C@@H](NC(=O)C(Br)Br)[C@H](O)c1ccc(cc1)[N+]([O-])=O	BRX	bromamphenicol
Brc1ccc2NC(=O)/C(=C/3Nc4ccccc4C/3=O)c2c1	BRY	(2z)-5'-bromo-2,3'-biindole-2',3(1h,1'h)-dione ammoniate
CC(C)(O)[C@@H]1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C	BRZ	6-(1,1-dimethylallyl)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7h-furo[3,2-g]chromen-7-one
O=C1CCc2cc(ccc2N1)c3csc(COc4ccccc4)n3	BS0	6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1h-quinolin-2-one
C[N+]1(C)[C@H]2CC[C@@H]1CC(C2)O[C@@H]3c4ccccc4CCc5ccccc35	BS1	(3-exo)-3-(10,11-dihydro-5h-dibenzo[a,d][7]annulen-5-yloxy)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
C1C[C@H]2CC(C[C@@H]1[NH+]2Cc3ccccc3)OC4c5ccccc5CCc6ccccc46	BS2	(3-endo,8-anti)-8-benzyl-3-(10,11-dihydro-5h-dibenzo[a,d][7]annulen-5-yloxy)-8-azoniabicyclo[3.2.1]octane
[Bi+3]	BS3	bismuth(iii) ion
Nc1ccc(cc1)[S](=O)(=O)NC(=O)c2ccccc2	BS4	n-[(4-aminophenyl)sulfonyl]benzamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O	BS5	5'-deoxy-5'-[({5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine
COc1ccccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)c4cc(nc2c34)N5CCN(C)CC5	BS6	2-methoxy-n-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
OC[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@H]1O	BS7	8-hydroxyquinoline beta-galactopyranoside
Nc1[nH]c2c(ccnc2n1)c3ccncc3F	BS8	7-(3-fluoranylpyridin-4-yl)-1~{h}-imidazo[4,5-b]pyridin-2-amine
O[S](=O)(=O)CCNC(=O)c1ccccc1	BSA	2-(benzoylamino)ethanesulfonic acid
N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccccc2	BSB	n-benzyl-4-sulfamoyl-benzamide
CCCC[S@@](=N)(=O)CC[C@H](N)C(O)=O	BSC	(2s)-2-amino-4-(s-butylsulfonimidoyl)butanoic acid
COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[C@H](C)c4ccccc4)N(C)[S](C)(=O)=O)c1	BSD	n-{(1s,2r)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-n'-[(1r)-1-phenylethyl]benzene-1,3-dicarboxamide
NC[C@@H](CO)C(O)=O	BSE	beta-3-serine
OB(O)CN[S](=O)(=O)Cc1ccccc1	BSF	{[(benzylsulfonyl)amino]methyl}boronic acid
OB(O)CN[S](=O)(=O)Cc1ccc(cc1)C(O)=O	BSG	4-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid
OB(O)[C@H](Cc1cccc(c1)C(O)=O)N[S](=O)(=O)Cc2ccccc2	BSH	3-[(2r)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid
OC(=O)[C@H]1Cc2ccccc2CN1[S](=O)(=O)c3ccc(cc3)c4ccccc4	BSI	2-(biphenyl-4-sulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CC(C)(CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)N=CCSCCC(=O)NC[C@H]4O[C@H](O[C@@H]5[C@@H](N)C[C@@H](N)[C@H](O)[C@H]5O)[C@H](N)[C@@H](O)[C@@H]4O	BSJ	(3r,9z)-17-[(2r,3s,4r,5r,6r)-5-amino-6-{[(1r,2r,3s,4r,6s)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-3,4-dihydroxytetrahydro-2h-pyran-2-yl]-3-hydroxy-2,2-dimethyl-4,8,15-trioxo-12-thia-5,9,16-triazaheptadec-9-en-1-yl [(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
CCNC(=O)c1n[nH]c(c2cc(Cl)c(O)cc2O)c1c3ccc(OC)cc3	BSM	5-(5-chloro-2,4-dihydroxyphenyl)-n-ethyl-4-(4-methoxyphenyl)-1h-pyrazole-3-carboxamide
OC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2C[S@]1=O	BSO	biotin-d-sulfoxide
Oc1ccc(cc1[S]([O-])(=O)=O)C2(OC(=O)c3c(Br)c(Br)c(Br)c(Br)c23)c4ccc(O)c(c4)[S]([O-])(=O)=O	BSP	3,3'-(4,5,6,7-tetrabromo-3-oxo-1(3h)-isobenzofuranylidene)bis [6-hydroxybenzenesulfonic acid]anion
CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)N2C=C[C@@](N)(O)NC2=O)C(N)=N	BST	6-(4-amino-4-hydroxy-2-oxo-3,4-dihydro-2h-pyrimidin-1-yl)-3-[3-amino-5-(n-methyl-guanidino)-pent anoylamino]-3,6-dihydro-2h-pyran-2-carboxylic acid
O=C(Nc1ccccc1)Nc2ccccc2	BSU	1,3-diphenylurea
Cc1ccc(cc1C(=O)/C=C(O)/C(O)=O)C2CC2	BSV	(2z)-4-(5-cyclopropyl-2-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid
Fc1cnccc1c2ccnc3[nH]ccc23	BSW	4-(3-fluoranylpyridin-4-yl)-1~{h}-pyrrolo[2,3-b]pyridine
NCCc1ccccc1F	BSX	2-(2-fluorophenyl)ethanamine
O[Se]([O-])=O	BSY	biselenite ion
COc1ccc(cc1Cl)[S](O)(=O)=O	BSZ	3-chloro-4-methoxybenzenesulfonic acid
COc1ccccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)c4cccc2c34	BT0	2-methoxy-n-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)benzenesulfonamide
O=C(c1ccc(OCCN2CCCC2)nc1)c3c(sc4ccccc34)c5ccc(OCCN6CCCC6)cc5	BT1	{2-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophen-3-yl}-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-methanone
C1CCN(C1)CCOc2ccc(Cc3c(sc4ccccc34)c5ccc(OCCN6CCCC6)cc5)cc2	BT2	3-[4-(2-pyrrolidin-1-yl-ethoxy)-benzyl]-2-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophene
Oc1ccc2c(Cc3ccc(OCCN4CCCC4)cc3)c(sc2c1)c5ccc(OCCN6CCCC6)nc5	BT3	3-[4-(2-pyrrolidin-1-yl-ethoxy)-benzyl]-2-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophen-6-ol
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O	BT5	biotinyl-5-amp
Sc1ccccc1	BT6	benzenethiol
CCC(CC)n1cc(cn1)[C@H](O)C(F)F	BT7	(1s)-2,2-difluoro-1-[1-(pentan-3-yl)-1h-pyrazol-4-yl]ethan-1-ol
CCOc1noc2cc(OCCC3CCN(CC3)c4ccc(C)nn4)ccc12	BT8	3-ethoxy-6-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}-1,2-benzoxazole
OC(=O)c1cccc(Nc2ccc(cc2)C(F)(F)F)c1	BT9	3-{[4-(trifluoromethyl)phenyl]amino}benzoic acid
CCC[C@H](N)C(O)=O	BTA	4-demethyl-leucine
OCCN(CCO)C(CO)(CO)CO	BTB	2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol
N[C@@H](CS)C(O)=O	BTC	cysteine
OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(=O)NC2=O)c3sc(Br)cc3	BTD	5-bromothienyldeoxyuridine
Nc1cccc2nsnc12	BTE	2,1,3-benzothiadiazol-4-amine
Cc1ccnc(c1)c2cc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)ccn2.N#C[Fe](C#N)(C#N)C#N	BTF	iron(ii) tetracyano-5-(2-oxo-hexahydro-thieno[3,4-d]imidazol-6-yl)-pentanoic acid (4'-methyl-[2,2']bipyridinyl-4-ylmethyl)-amide
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2ccccc2c3cccc(c3)C(O)=O	BTG	ortho-biphenyl-2'-carboxyl n-acetyl-beta-galactosaminoside
CC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c4sccc4	BTH	4-oxo-3-{6-[4-(quinoxalin-2-ylamino)-benzoylamino]-2-thiophen-2-yl-hexanoylamino}-pentanoic acid
O=CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	BTI	5-(hexahydro-2-oxo-1h-thieno[3,4-d]imidazol-6-yl)pentanal
C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCOCCOCC(=O)N[C@@H](Cc3ccc(cc3)C(=O)c4ccccc4)C(=O)NC(CCCCNC(=O)CCCC#C)C(N)=O	BTJ	n-[(2-{2-[(n-{(2s,3r)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybutanoyl}-l-alanyl)amino]ethoxy}ethoxy)acetyl]-4-benzoyl-l-phenylalanyl-n~6~-hex-5-ynoyllysinamide
CCCC(=O)NCCCC[C@H](N)C(O)=O	BTK	n~6~-butanoyl-l-lysine
C[N+](C)(C)CC=O	BTL	betaine aldehyde
CC[N+](CC)(CC)Cc1ccccc1	BTM	n-benzyl-n,n-diethylethanaminium
OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	BTN	biotin
OC(=O)CCCc1onc(n1)c2cccc(c2)[N+]([O-])=O	BTO	4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
OC(=O)[C@@H](CS)Cc1ccccc1	BTP	2-thiomethyl-3-phenylpropanoic acid
OC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]12	BTQ	epi-biotin
N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(O)=O	BTR	6-bromo-tryptophan
O[S](=O)(=O)CCCSc1sc2ccccc2n1	BTS	3-(2-benzothiazolylthio)-1-propanesulfonic acid
Oc1cc(O)c(O)cc1O	BTT	benzene-1,2,4,5-tetrol
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@]2(O)CO)[C@H](O)[C@@H](O)[C@@H]1O	BTU	3-o-alpha-d-glucopyranosyl-beta-d-fructofuranose
OC(=O)c1ccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)cc1	BTV	4-[(4-{5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentyl}-1h-1,2,3-triazol-1-yl)methyl]benzoic acid
C[C@@H](S)[C@@H](Cc1ccccc1)C(O)=O	BTW	(2s,3r)-2-benzyl-3-sulfanylbutanoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)OCCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O	BTX	((2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methyl 5-((3as,4s,6ar)-2-oxo-hexahydro-1h-thieno[3,4-d]imidazol-4-yl)pentyl hydrogen phosphate
Cc1cc2NC(=O)N=C(N)n2n1	BTY	4-amino-7-methylpyrazolo[1,5-a][1,3,5]triazin-2(1h)-one
NC(=N)NCCCCNC(=O)c1csc(n1)c2cscn2	BTZ	n-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thiazole-4-carboxamide
C[C@H](NC(=O)c1cc2C(=O)[n+]3ccccc3Nc2[n+](Cc4ccccc4)c1N)c5ccccc5	BU0	6-azanyl-2-oxidanylidene-n-[(1s)-1-phenylethyl]-7-(phenylmethyl)-1$l^{4},9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-5-carboxamide
OCCCCO	BU1	1,4-butanediol
C[C@H](O)CCO	BU2	1,3-butanediol
C[C@@H](O)[C@@H](C)O	BU3	(r,r)-2,3-butanediol
C[C@@H](O)CCO	BU4	(3r)-butane-1,3-diol
OCc1csc(n1)c2ccnc3[nH]ccc23	BU5	[2-(1~{h}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol
Fc1ccc(Cl)cc1[S](=O)(=O)Nc2cnn(c2)C3CCNCC3	BU6	5-chloro-2-fluoro-n-[1-(4-piperidyl)pyrazol-4-yl]benzenesulfonamide
CCCCN1C(=S)SC(=C/c2ccc(O)cc2)/C1=O	BU7	(5e)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Nc1[nH]c2cccnc2n1	BU8	1~{h}-imidazo[4,5-b]pyridin-2-amine
C[C@H](O)[C@@H](C)O	BU9	meso-2,3-butanediol
CCCC(O)=O	BUA	butanoic acid
CCCCB(O)O	BUB	1-butane boronic acid
CCCCSSC[C@H](N)C(O)=O	BUC	s,s-butylthiocysteine
C[C@H](O)[C@H](C)O	BUD	(2s,3s)-butane-2,3-diol
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O	BUE	nerylneryl pyrophosphate
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=COC(=O)C=C5	BUF	bufalin
CC(C)(C)[C@H](N)C(O)=O	BUG	3-methyl-l-valine
C[C@]1(CO[C@](C)(C(=N1)N)C(F)(F)F)c2nc(NC(=O)c3ncc(cc3Cl)C(F)(F)F)ccc2F	BUH	~{n}-[6-[(3~{r},6~{r})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{h}-1,4-oxazin-3-yl]-5-fluoranyl-pyridin-2-yl]-3-chloranyl-5-(trifluoromethyl)pyridine-2-carboxamide
CCCCCCCCCCCCCCNC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C	BUI	(3r)-3-{[(tetradecylamino)carbonyl]amino}-4-(trimethylammonio)butanoate
CCCCCCCCCCCCCCCC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C	BUJ	(3r)-3-(hexadecanoylamino)-4-(trimethylammonio)butanoate
CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)[C@H]2NC=CS2	BUK	n~2~-({[(1r)-1-(4-bromophenyl)ethyl]amino}carbonyl)asparaginyl-n~1~-{4-{[amino(imino)methyl]amino}-1-[2,3-dihydro-1,3-thiazol-2-yl(hydroxy)methyl]butyl}valinamide
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[S](O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]2C[C@H](N[C@@H]2CO)C(=O)NCC[S](O)(=O)=O	BUL	bulgecin a
CNC(=O)[C@@H](N)C(C)(C)C	BUM	2-amino-n,3,3-trimethylbutanamide
Oc1ccc(c(O)c1)C(=O)\C=C\c2ccc(O)c(O)c2	BUN	(2e)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CC(=O)C(C)=O	BUO	butane-2,3-dione
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O	BUP	5-bromouridine 5'-(tetrahydrogen triphosphate)
CC(=O)CCO	BUQ	4-hydroxy-2-butanone
CC(C)(C)c1ccccc1Oc2ncccc2NC(=O)Nc3ccc(OC(F)(F)F)cc3	BUR	1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CCCC	BUT	butyl group
N[C@@H](Cc1ccc(O)c(OCc2ccccc2[N+]([O-])=O)c1)C(O)=O	BUU	(2~{s})-2-azanyl-3-[3-[(2-nitrophenyl)methoxy]-4-oxidanyl-phenyl]propanoic acid
OC(=O)c1ccc(NC(=O)[C@@H]2[C@H](CCN2C(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5ccccc5)cc1	BUV	4-[[(2~{s},3~{r})-1-[(~{e})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid
CCN(CC)[C@H](C)CN1c2ccccc2Sc3ccccc13	BUW	r-ethopropazine
ClC1=CC2=C(C(=O)O1)C(=O)N=C(Nc3cccc(Cl)c3)O2	BUX	7-chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-e][1,3]oxazine-4,5-dione
OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)\C=C\c4cc(Cl)ccc4n5cnnn5)cc1	BUY	4-[[(1~{s})-2-[(~{e})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{h}-isoquinolin-1-yl]carbonylamino]benzoic acid
CC1=CC=CN2C(=O)c3cc(C(=O)NCc4cccnc4)c(N)[n+](C[C@H]5CCCO5)c3N=C12	BV0	6-azanyl-11-methyl-2-oxidanylidene-7-[[(2r)-oxolan-2-yl]methyl]-n-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide
OC[C@H]1O[C@H](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCCN3CCN(CCCNC4=C(NCCCN5CCN(CCCNC(=O)c6cc(OC7OC(CO)C(O)C(O)C7O)cc(c6)[N+]([O-])=O)CC5)C(=O)C4=O)CC3)[C@H](O)[C@@H](O)[C@H]1O	BV1	[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)-benzoylamino]-propyl}-piperazin-1-yl)-propylamino]-2-(3-{4-[3-(3-nitro-5-[galactopyranosyloxy]-benzoylamino)-propyl]-piperazin-1-yl}-propyl-amino)-3,4-dioxo-cyclobutene
NC(COC(=O)NCCCN1CCN(CCCNC(=O)c2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(c2)[N+]([O-])=O)CC1)COC(=O)NCCCN4CCN(CCCNC(=O)c5cc(OC6OC(CO)C(O)C(O)C6O)cc(c5)[N+]([O-])=O)CC4	BV2	1,3-bis-([3-(4-{3-[3-nitro-5-(galactopyranosyloxy)-benzoylamino]-propyl}-piperazin-1-yl)-propyl-amino]-carbonyloxy)-2-amino-propane
NC(COC(=O)NCCNC1=C(NCCCN2CCN(CCCNC(=O)c3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc(c3)[N+]([O-])=O)CC2)C(=O)C1=O)COC(=O)NCCNC5=C(NCCCN6CCN(CCCNC(=O)c7cc(OC8OC(CO)C(O)C(O)C8O)cc(c7)[N+]([O-])=O)CC6)C(=O)C5=O	BV3	1,3-bis-([[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)-benzoylamino]-propyl}-piperazin-1-yl)-propylamino-3,4-dioxo-cyclobu tenyl]-amino-ethyl]-amino-carbonyloxy)-2-amino-propane
NC(COC(=O)NCCCOCCOCCOCCCNC1=C(NCCCN2CCN(CCCNC(=O)c3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc(c3)[N+]([O-])=O)CC2)C(=O)C1=O)COC(=O)NCCCOCCOCCOCCCNC5=C(NCCCN6CCN(CCCNC(=O)c7cc(OC8OC(CO)C(O)C(O)C8O)cc(c7)[N+]([O-])=O)CC6)C(=O)C5=O	BV4	1,3-bis-([3-[3-[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)-benzoylamino]-propyl}-piperazin-1-yl)-propylamino-3,4-dioxo-cyclobutenyl]-amino-propoxy-ethoxy-ethoxy]-propyl-]amino-carbonyloxy)-2-amino-propane
FC(F)(F)Oc1ccccc1[S](=O)(=O)NC(=O)CCC2CCNCC2	BV5	3-(4-piperidyl)-n-[2-(trifluoromethoxy)phenyl]sulfonyl-propanamide
OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@@H](S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1O	BV6	(2~{r},3~{s},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-[(2~{s},3~{s},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-(4-nitrophenoxy)-3,5-bis(oxidanyl)oxan-4-yl]sulfanyl-oxane-3,4,5-triol
OC(=O)CCC1CCNCC1	BV7	3-(4-piperidyl)propanoic acid
CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN=C(NCCC(O)=O)S[C@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)NC(=O)OCc7ccccc7	BV8	3-[[(~{z})-~{c}-[(2~{r},3~{r},4~{s},5~{r})-5-[[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]sulfanyl-~{n}-[(5~{s})-6-[[(2~{s})-3-(1~{h}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]carbonimidoyl]amino]propanoic acid
Cn1cc(cn1)c2cncc(c2)c3ccc(cc3)C(N)=O	BV9	4-[5-(1-methylpyrazol-4-yl)pyridin-3-yl]benzamide
O[V](O)(O)ONC(=O)c1ccccc1	BVA	trihydroxy[(n-hydroxybenzamidato)oxo]vanadate
Oc1cc(O)cc(/C=C/c2ccc(Br)cc2)c1	BVB	5-[(e)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol
NCc1cscc1	BVC	1-thien-3-ylmethanamine
OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(\C=C\Br)C(=O)NC2=O	BVD	5-bromovinyldeoxyuridine
N[S](=O)(=O)c1ccc(CC[n+]2c(cc(cc2c3ccccc3)c4ccccc4)c5ccccc5)cc1	BVE	4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide
Cc1ccnc(N)c1	BVF	4-methylpyridin-2-amine
OCc1[nH]ccn1	BVG	1h-imidazol-2-ylmethanol
O[C@@H]1CC[C@@H](C[C@H]1O)C=C	BVH	(1r,2r,4s)-4-ethenylcyclohexane-1,2-diol
Cc1n(ncc1Nc2ncc3cccc(C4CC4)c3n2)C5CCOCC5	BVI	8-cyclopropyl-n-[5-methyl-1-(oxan-4-yl)-1h-pyrazol-4-yl]quinazolin-2-amine
COC(=O)Nc1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)/C=C/c4c(F)c(Cl)ccc4n5cnnn5)cc1	BVJ	methyl ~{n}-[4-[[(1~{s})-2-[(~{e})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{h}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate
NCc1ccc(CC(O)=O)cc1	BVK	2-[4-(aminomethyl)phenyl]ethanoic acid
COc1cc(O)c(cc1CC=C(C)C)C(=O)/C=C/c2ccc(O)cc2	BVL	(2e)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CCOC(=O)[C@H]1CCCN(C1)C(=O)c2cccc3[C@H](N(CCc23)C(=O)\C=C\c4cc(Cl)ccc4n5cnnn5)C(=O)Nc6ccc(cc6)C(O)=O	BVM	4-[[(1~{s})-2-[(~{e})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{s})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{h}-isoquinolin-1-yl]carbonylamino]benzoic acid
CCN(CC)CCOC(=O)c1ccc(NCCC(=O)c2ccc(cc2)[N+]([O-])=O)cc1	BVN	2-(diethylamino)ethyl 4-((3-(4-nitrophenyl)-3-oxopropyl)amino)benzoate
OCc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34	BVO	3-[3,5-bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(\C=C\Br)C(=O)NC2=O	BVP	(e)-5-(2-bromovinyl)-2'-deoxyuridine-5'-monophosphate
CC1=C2[C@@H](CCC(N)=O)C(C)(C)C3=CC4=[N@+]5C(=C(C)C6=[N@+]7[C@@](C)([C@H]8[C@H](CC(N)=O)[C@@](C)(CCC(=O)NCCO[P](O)(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc%11ncnc(N)c%10%11)C1=[N@+]8[Co@++]57[N@]23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O	BVQ	norpseudo-b12
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[B](O)=O	BVR	[4-[[(2~{r},3~{s})-3-[[(3~{a}~{s},4~{r},6~{a}~{r})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-oxidanyl-4-phenyl-butyl]-(2-methylpropyl)sulfamoyl]phenyl]-oxidanyl-oxidanylidene-boron
Cc1ccc(cc1)C(=O)/C=C(O)/C(O)=O	BVS	(2z)-2-hydroxy-4-(4-methylphenyl)-4-oxobut-2-enoic acid
CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN[C@]3(NCCC(O)=O)O[C@@H]4[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)O[C@@H]4S3)NC(=O)OCc8ccccc8	BVT	3-[[(2~{s},3~{a}~{r},5~{r},6~{r},6~{a}~{r})-5-[[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-[[(5~{s})-6-[[(2~{s})-3-(1~{h}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]amino]propanoic acid
Fc1ccccc1c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34	BVU	3-[3,5-bis(fluoranyl)-4-(2-fluorophenyl)phenyl]benzo[f]benzotriazole-4,9-dione
NC(=[NH2+])c1ccc(COc2ccc3nc([nH]c3n2)c4ccc(cc4)C(N)=[NH2+])cc1	BVV	amino(4-{[(2-{4-[amino(iminio)methyl]phenyl}-3h-imidazo[4,5-b]pyridin-5-yl)oxy]methyl}phenyl)methaniminium
CCC1=C(C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C	BVX	3-[2-[(~{z})-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{h}-pyrrol-3-yl]propanoic acid
Fc1cccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)c1	BVY	(3as,4s,6ar)-4-(5-{1-[(3-fluorophenyl)methyl]-1h-1,2,3-triazol-4-yl}pentyl)tetrahydro-1h-thieno[3,4-d]imidazol-2(3h)-one
O[B-](O)(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34	BVZ	[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide
COC(=O)c1ccc(CO\N=C\2C=CN([C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)N\2C)cc1	BW0	[[(2~{r},3~{s},4~{r},5~{r})-5-[(4~{e})-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
Nc1ccc2c(NCc3occ(CC4CC4)c3)nc(nc2c1)c5ccccc5	BW1	~{n}4-[[4-(cyclopropylmethyl)furan-2-yl]methyl]-2-phenyl-quinazoline-4,7-diamine
NC1=Nc2ccc(N[S](=O)(=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2C(=O)N1	BW2	n-(4-{[(2-amino-4-oxo-3,4-dihydroquinazolin-6-yl)amino]sulfonyl}benzoyl)glutamic acid
CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	BW3	(2~{s},3~{r},4~{s},5~{s},6~{r})-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CNC[C@@H](O)COc1ccc(Cl)c(c1)c2nc(N3CC4(CCN(CC4)C(=O)OC)C3)c(C)c(n2)c5c(C)onc5C	BW4	methyl 2-[2-{2-chloro-5-[(2r)-2-hydroxy-3-(methylamino)propoxy]phenyl}-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
N[C@@H](CC12CC3CC(CC(C3)C1)C2)C(O)=O	BW5	(2~{s})-3-(1-adamantyl)-2-azanyl-propanoic acid
C[C@H]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4[nH]ccc4	BW6	(3~{r})-4-cyclopropyl-1,3-dimethyl-6-(1~{h}-pyrrol-2-yl)-3~{h}-quinoxalin-2-one
CC(C)n1ncc2c(cc(nc12)c3cccc(OC[C@H](O)CN)c3)N4CCOCC4	BW7	(2r)-1-amino-3-{3-[4-(morpholin-4-yl)-1-(propan-2-yl)-1h-pyrazolo[3,4-b]pyridin-6-yl]phenoxy}propan-2-ol
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(SCC(O)=O)c(F)c3)c(F)c2)ccn1	BW8	2-[2-fluoranyl-4-[[2-fluoranyl-4-[2-(methylcarbamoyl)pyridin-4-yl]oxy-phenyl]carbamoylamino]phenyl]sulfanylethanoic acid
CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Cr][N@@]5C(=CC6=NC(=Cc4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C	BW9	chromium protoporphyrin ix
O=C(NCc1cccnc1)Nc2ccc(CN3C(=O)c4ccccc4C3=O)cc2	BWA	n-{4-[(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)methyl]phenyl}-n'-[(pyridin-3-yl)methyl]urea
N[C@@H](COC1OCC(O)C(O)C1O)C(O)=O	BWB	(2~{s})-2-azanyl-3-[(2~{s},5~{r})-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-propanoic acid
Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCN4CCCC4	BWC	5-[(z)-(5-fluoranyl-2-oxidanylidene-1h-indol-3-ylidene)methyl]-2,4-dimethyl-n-(2-pyrrolidin-1-ylethyl)-1h-pyrrole-3-carboxamide
N[C@@H](CN1C=C(Br)C(=O)NC1=O)C(O)=O	BWD	2-amino-3-(5-bromo-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-propionic acid
CC[S](=O)(=O)c1ccc(cc1)[C@@H](NC(C)=O)C(=O)Nc2scc(c2)c3cc(cc(F)c3OC)C#N	BWE	(2~{r})-2-acetamido-~{n}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
OC(=O)\C=C(O)\[C@@H]1CCCN1C(O)=O	BWF	(2s)-2-[(z)-1,3-bis(oxidanyl)-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid
CC(=O)c1sc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nc1	BWG	n-{5-[(1r)-1-hydroxyethyl]-1,3-thiazol-2-yl}-alpha-d-mannopyranosylamine
COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)NC(=O)c4ccc(NC(=O)C(/C)=C/c5ccc(O)cc5)cc4)cc3)c(OC)c2O)C(O)=O	BWH	albicidin
Cc1n(ncc1Nc2ncc3cccc(c3n2)C4(CC4)C#N)C5CCOCC5	BWI	1-(2-{[5-methyl-1-(oxan-4-yl)-1h-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile
O[P](O)(=O)C(Nc1cc(Cl)cc(Cl)c1)[P](O)(O)=O	BWJ	{[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)
Cn1nn[nH+]c1CC(=O)N[NH3+]	BWK	[2-(1-methyl-1,2,3,4-tetrazol-4-ium-5-yl)ethanoylamino]azanium
CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)\C=C(/O)[C@@H]3CCCN3C(O)=O	BWL	(2s)-2-[(z)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid
CC(=O)NCc1ccccc1n2c(C)nnc2C	BWM	n-{[2-(3,5-dimethyl-4h-1,2,4-triazol-4-yl)phenyl]methyl}acetamide
CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2OCC(F)(F)F)C(F)(F)F)C(=O)\C=C(O)/[C@@H]3CCCN3C(O)=O	BWO	(2s)-2-[(e)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)-2-[2,2,2-tris(fluoranyl)ethoxy]phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid
CN(C)C[C@H](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1	BWP	(2s)-1-{4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy}-3-(dimethylamino)propan-2-ol
CC(C)C[C@@H]1N2[C@@H](Cc3c1[nH]c4cc(OC5CCCC5)ccc34)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C2=O	BWQ	~{tert}-butyl 3-[(2~{s},5~{s},8~{s})-14-cyclopentyloxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate
NC1CCN(CC1)Cc2ccc(CNC(=O)c3csc4N=CNC(=O)c34)cc2	BWR	~{n}-[[4-[(4-azanylpiperidin-1-yl)methyl]phenyl]methyl]-4-oxidanylidene-3~{h}-thieno[2,3-d]pyrimidine-5-carboxamide
C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	BWS	l-gamma-glutamyl-l-alanylglycine
[NH3+]NC(=O)c1ccc(cc1)c2n[nH]nn2	BWT	[[4-(2~{h}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylamino]azanium
[Co]1n2c3ccc2C(=C(c4ccccc4)C5=NC(=C6C=CC(=C(c7ccccc7)C(=C8C=CC3=N8)c9ccccc9)[N@]16)C=C5)c%10ccccc%10	BWU	tetraphenylporphycene contating cobalt
CCCCNC(=N)NCCC[C@H](N)C(O)=O	BWV	n~5~-(n-butylcarbamimidoyl)-l-ornithine
OC(=O)c1ccc(N[S](=O)(=O)c2cccc(c2)c3cc(F)ccc3O)cc1O	BWW	4-[[3-(5-fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylamino]-2-oxidanyl-benzoic acid
CC(C)Cc1ccc(cc1)[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O	BWX	(2s)-2-[[(2s)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenyl-propanoic acid
CC(C)n1ncnc1c2cn3CCOc4ccc(cc4c3n2)[S@@](=O)C5CCN(CC5)C(C)(C)C	BWY	10-[(s)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1h-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
[NH3+]NC(=O)c1cccc(c1)c2n[nH]nn2	BWZ	[[3-(2~{h}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylamino]azanium
C[C@H]1CC[C@@H](O)[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12	BX0	(3ar,5s,8r,8ar,9ar)-5,8a-dimethyl-3-methylidene-8-oxidanyl-5,6,7,8,9,9a-hexahydro-3ah-benzo[f][1]benzofuran-2-one
COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)N3CCC(CC3)C(O)=O	BX1	1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CCc1cc(cc(CC)n1)[C@@]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cncnc4	BX2	(5s)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)-3,5-dihydro-4h-imidazol-4-one
CC(=N)N1CCC(CC1)Oc2ccc(cc2)[C@H](Cc3ccc4ccc(cc4c3)C(N)=N)C(O)=O	BX3	(+)-2-[4-[(-1-acetimidoyl-4-piperidinyl)oxy]-3-(7-amidino-2-naphthyl)propionic acid
Nc1cccc(c1)c2ccc(cc2)[S](N)(=O)=O	BX4	3'-aminobiphenyl-4-sulfonamide
[NH3+]NC(=O)CCCc1n[nH]nn1	BX5	[4-(2~{h}-1,2,3,4-tetrazol-5-yl)butanoylamino]azanium
C[C@H](CS)C(=O)N[C@@H](Cc1ccccc1)B(O)O	BX6	[(1r)-1-[[(2s)-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid
Ic1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c4sccc4	BX7	n-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide
C[C@H](CS)C(=O)N[C@H](B(O)O)c1ccc(F)cc1	BX9	[(r)-(4-fluorophenyl)-[[(2s)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
OC(=O)CBr	BXA	bromoacetic acid
Clc1cccc(Cl)c1C(=O)NCc2ccc3OCOc3c2	BXB	n-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	BXC	(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl alpha-d-ribopyranoside
CCOC[C@@H](Oc1cc(C[C@@H]2C[S](=O)(=O)C[C@H](NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc(F)c1N)C(F)(F)F	BXD	(3s,4s,5r)-3-(4-amino-3-{[(2r)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2h-thiopyran-4-ol 1,1-dioxide
[NH3+]NC(=O)CCc1n[nH]nn1	BXE	[3-(2~{h}-1,2,3,4-tetrazol-5-yl)propanoylamino]azanium
O[C@@H]1CO[C@@H](O)[C@H](F)[C@H]1O	BXF	2-deoxy-2-fluoro-beta-d-xylopyranose
COc1ccc2nccc(NC(=O)c3cc(ccc3Cl)[N+]([O-])=O)c2c1	BXG	2-chloro-n-(6-methoxyquinolin-4-yl)-5-nitrobenzamide
CCOC(=O)Cc1n[nH]nn1	BXH	ethyl 2-(2~{h}-1,2,3,4-tetrazol-5-yl)ethanoate
CC(C)(O)Cn1ncc(Nc2ncc3cc(Cl)c(cc3n2)C4CCN(CC4)C5COC5)c1Cl	BXI	1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1h-pyrazol-1-yl]-2-methylpropan-2-ol
Cc1c(NC(=O)c2ccc(cc2)N3CCCCC3)cccc1[C@@H]4C=NC(=O)C(=N4)Nc5ccc(c(N)c5)C(=O)N6CCOCC6	BXJ	n-{3-[(2r)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]amino}-5-oxo-2,5-dihydropyrazin-2-yl]-2-methylphenyl}-4-(piperidin-1-yl)benzamide
CC(C)C[C@@H](NC(=O)O[C@@H](CCC(O)=O)C(O)=O)C(O)=O	BXK	(2~{s})-2-[[(2~{r})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid
Nc1ccccc1NC(=O)CCC/C=C/CC(=O)Nc2ccccc2	BXL	(3e)-n~8~-(2-aminophenyl)-n~1~-phenyloct-3-enediamide
CN1C=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C	BXM	4-tert-butyl-n-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide
Cn1nc(C)c(N(C)[S](=O)(=O)c2c(Cl)cc(CCCN3CCN4CCC[C@@H]4C3)cc2Cl)c1C	BXN	4-[3-[(8~{a}~{r})-3,4,6,7,8,8~{a}-hexahydro-1~{h}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{n}-methyl-~{n}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CCC\C=N/O	BXO	(1z)-butanal oxime
O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	BXP	4-o-beta-d-xylopyranosyl-beta-d-xylopyranose
CC(C)(C)c1cccc(CN[C@H]2C[S](=O)(=O)C[C@@H](Cc3cc(F)c(N)c(C[C@H](O)C(F)(F)F)c3)[C@@H]2O)c1	BXQ	(3s,4s,5r)-3-{4-amino-3-fluoro-5-[(2s)-3,3,3-trifluoro-2-hydroxypropyl]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2h-thiopyran-4-ol 1,1-dioxide
NCCc1cc(Cl)ccc1n2cnnn2	BXR	2-[5-chloro-2-(1h-tetrazol-1-yl)phenyl]ethanamine
OC(=O)\C(O)=C\C(=O)c1ccc2OCCOc2c1	BXS	(2z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-4-oxobut-2-enoic acid
CCN(C)C(=O)OC[C@H](N)C(O)=O	BXT	(2~{s})-2-azanyl-3-[ethyl(methyl)carbamoyl]oxy-propanoic acid
C[C@H](CS)C(=O)N[C@@H](B(O)O)c1ccc(F)cc1	BXU	[(s)-(4-fluorophenyl)-[[(2s)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
OC(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1	BXV	4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzoic acid
OC(=O)c1ccc2NC(=O)CSc2c1	BXW	3-oxo-3,4-dihydro-2h-1,4-benzothiazine-7-carboxylic acid
OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1O	BXX	beta-d-arabinofuranose
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O	BXY	alpha-d-arabinofuranose
Oc1ccc2c(onc2c3cc(Br)c(O)cc3O)c1	BXZ	4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol
C[C@H](CS)C(=O)N[C@H](Cc1coc2ccccc12)B(O)O	BY0	[(1s)-2-(1-benzofuran-3-yl)-1-[[(2s)-2-methyl-3-sulfanyl-propanoyl]amino]ethyl]boronic acid
Cc1ccc(cc1)[S](=O)(=O)/C=C/C#N	BY1	3-[(4-methylphenyl)sulfonyl]prop-2-enenitrile
CCN(C)C(=O)Oc1ccc(O)c(c1)[C@@H](C)N(C)C	BY2	[3-[(1~{r})-1-(dimethylamino)ethyl]-4-oxidanyl-phenyl] ~{n}-ethyl-~{n}-methyl-carbamate
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](C[C@@]2(Cl)C(=O)Nc3ccccc23)C(O)=O)c1O	BY3	(e)-3-[(3s)-3-chloro-2-oxo-2,3-dihydro-1h-indol-3-yl]-n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-l-alanine
Cc1cccc2NC(=O)[C@H](N)c12	BY4	(3r)-3-azanyl-4-methyl-1,3-dihydroindol-2-one
OC(=O)\C(S)=C\c1c(F)ccc(F)c1F	BY5	(~{z})-2-sulfanyl-3-[2,3,6-tris(fluoranyl)phenyl]prop-2-enoic acid
C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5scc(n5)c6scc(n6)C(=O)NCCCNCCCCNCCCN	BY6	[(2s,3r,4r,5s,6s)-2-[(3r,4r,5r,6r)-2-[(1r,2s)-2-[[6-amino-2-[(1s)-3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2s,3r,4r)-5-[[(2r,3s)-1-[2-[4-[4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(3h-imidazol-4-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
CN(C)CCCc1cc(CCc2cc(C)cc(N)n2)cc(c1)C(F)(F)F	BY7	6-(2-{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl}ethyl)-4-methylpyridin-2-amine
Cc1ccc(CC2=CC(=O)N3[C@@H](CSC3=C2C4CC4)C(O)=O)c5ccccc15	BY8	(3~{r})-8-cyclopropyl-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2c3ccccc3c4c2c5[nH]c6ccccc6c5c7C(=O)NC(=O)c47	BY9	12-beta-d-glucopyranosyl-12,13-dihydro-5h-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6h)-dione
OC(=O)CCNC(=O)c1ccccc1	BYA	n-(phenylcarbonyl)-beta-alanine
OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc3nc(ncc3F)c4n[nH]c5ncc(F)cc45	BYB	(2~{s},3~{s})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{h}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4	BYC	benzoyl coenzyme a
ONC(=O)c1ccc(cc1)C(=O)NO	BYD	n,n'-dihydroxybenzene-1,4-dicarboxamide
C[C@@H](CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F	BYE	1-(2-chlorophenyl)-6-[(2s)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
N[C@@H](CCC(=O)N[C@@H](CS[C@@]1(CC=C(c2nonc12)[N+]([O-])=O)SCCCCCCO)C(=O)NCC(O)=O)C(O)=O	BYG	l-gamma-glutamyl-s-{(4r)-4-[(6-hydroxyhexyl)sulfanyl]-7-nitro-4,5-dihydro-2,1,3-benzoxadiazol-4-yl}-l-cysteinylglycine
CN1C(=S)N(CCSc2[nH]c3ccccc3n2)c4ccccc14	BYH	1-[2-(1h-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-1,3-dihydro-2h-benzimidazole-2-thione
COc1cc(ccc1OC(=O)c2sccc2)[C@@H]3[C@](NC(=O)c4ccc(NC(=O)OC(C)(C)C)cc4)([C@H](c5ccc(OC(=O)c6sccc6)c(OC)c5)[C@@]3(NC(=O)c7ccc(NC(=O)OC(C)(C)C)cc7)C(O)=O)C(O)=O	BYI	2,4-bis(3-methoxy-4-thiophen-2-ylcarbonyloxy-phenyl)-1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbonylamino]cyclobutane-1,3-dicarboxylic acid
CNCCCc1cccc(CCc2cc(C)cc(N)n2)c1	BYJ	4-methyl-6-(2-{3-[3-(methylamino)propyl]phenyl}ethyl)pyridin-2-amine
C[NH+](C)C1=C2SC[C@H](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O	BYK	[(3~{r})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
Cc1n(ncc1Nc2ncc3cc(Cl)c(cc3n2)C4CCN(CC4)[C@]5(C)COC[C@@H]5O)[C@@H]6CC6(F)F	BYL	(3r,4r)-4-{4-[6-chloro-2-({1-[(1r)-2,2-difluorocyclopropyl]-5-methyl-1h-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol
FC1(F)Oc2ccc(cc2O1)/C=C/3SC(=O)NC/3=O	BYM	(5e)-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylene]-1,3-thiazolidine-2,4-dione
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N4[C@H](O)CC(C)(C)c(c1C)c24)C(=O)NC(=N3)O	BYN	hydroxylated prenyl-fmn
C[C@@H]1CCC[C@H]2C=C[C@@H](C)[C@@]3([C@@H]12)C(=O)NC=C(C3=O)c4ccccc4	BYO	(3~{s},4'~{r},4'~{a}~{s},6'~{r},8'~{a}~{s})-4',6'-dimethyl-5-phenyl-spiro[1~{h}-pyridine-3,5'-2,3,4,4~{a},6,8~{a}-hexahydro-1~{h}-naphthalene]-2,4-dione
CN(C)C[C@@H](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1	BYP	(2r)-1-{4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy}-3-(dimethylamino)propan-2-ol
N[C@@H](Cc1ccc(O)c(Br)c1)C(O)=O	BYR	3-bromo-l-tyrosine
OC(=O)[C@@H](Cc1ccccc1)[C@H](Cc2ccc3OCOc3c2)C(O)=O	BYS	2-benzo[1,3]dioxol-5-ylmethyl-3-benzyl-succinic acid
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(O)=O	BYT	biocytin
COc1cc(OC)c(Cl)c(Nc2ncccc2c3cc(Nc4c(C)cccc4NC(=O)C=C)ncn3)c1Cl	BYU	n-[2-[[6-[2-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]amino]pyridin-3-yl]pyrimidin-4-yl]amino]-3-methyl-phenyl]prop-2-enamide
CNCCCc1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N	BYV	3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzonitrile
CC(C)(O)C(=O)N[C@@H](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2	BYW	2-hydroxy-n-[(1r)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-2-methylpropanamide
ONC(=O)Cc1ccc(CC(=O)NO)cc1	BYX	2,2'-(1,4-phenylene)bis(n-hydroxyacetamide)
OC(=O)CCCC[C@@H]1[Se]C[C@@H]2NC(=O)N[C@H]12	BYY	5-[(3as,4s,6ar)-2-oxohexahydro-1h-selenopheno[3,4-d]imidazol-4-yl]pentanoic acid
Brc1c[nH]nc1	BYZ	4-bromo-1h-pyrazole
NC1=C(NC(=O)c2ccccc2)C(=O)NC(=O)N1Cc3ccccc3	BZ0	n-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzamide
CCN[C@H]1CN(CCCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O	BZ1	(+)-4-ethylamino-3,4-dihydro-2-(methoxy)propyl-2h-thieno[3,2-e]-1,2-thiazine-6-sulfonamide-1,1-dioxide
OC(=O)c1oc2ccccc2c1	BZ2	1-benzofuran-2-carboxylic acid
COc1ccc2[nH]ccc2c1	BZ3	5-methoxy-1h-indole
NC(=O)c1coc(CN(Cc2ccc3OCOc3c2)C(=O)c4coc(CN(Cc5ccc6OCOc6c5)C(=O)c7coc(CCl)n7)n4)n1	BZ4	n-[(2h-1,3-benzodioxol-5-yl)methyl]-2-({[(2h-1,3-benzodioxol-5-yl)methyl][2-(chloromethyl)-1,3-oxazole-4-carbonyl]amino}methyl)-n-[(4-carbamoyl-1,3-oxazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
O[C@@H]1C[C@@](O)([C@@H](Cc2ccc3sccc3c2)C(=O)[C@H]1O)C(O)=O	BZ5	(1r,2r,4s,5r)-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
COc1ccc(cc1)c2nn(cc2Cn3ccnc3)c4ccccc4	BZ6	4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole
CC(C)(C)NC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)NCCNC(=O)c2cccc(c2)c3ccccc3	BZ7	n~1~-{2-[([1,1'-biphenyl]-3-carbonyl)amino]ethyl}-n~4~-tert-butyl-n~2~-(3-phenylpropanoyl)-l-aspartamide
CCOc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O	BZ8	4-chloro-6-[5-(4-ethoxyphenyl)-1,2,3-thiadiazol-4-yl benzene-1,3-diol
CNc1nccc(n1)c2cccnc2Oc3c(C)cc(Nc4[nH]c5ccccc5n4)c6ccccc36	BZ9	n-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-1h-benzimidazol-2-amine
O[C@H]1Cc2c(ccc3cc4ccccc4cc23)[C@H](O)[C@H]1O	BZA	1r,2s,3r,4s-tetrahydro-benzo[a]anthracene-2,3,4-triol
OB(O)c1sc2ccccc2c1	BZB	benzo[b]thiophene-2-boronic acid
COc1cccc(c1)c2[nH]c3cccc(C(N)=O)c3n2	BZC	2-(3'-methoxyphenyl) benzimidazole-4-carboxamide
OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	BZD	n-[(phenylcarbonyl)carbamoyl]-beta-d-glucopyranosylamine
Nc1nc(N)nc(n1)c2ccccc2	BZE	6-phenyl-1,3,5-triazine-2,4-diamine
o1ccc2ccccc12	BZF	benzofuran
Nc1nc(OCc2ccccc2)c3ncn([C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4)c3n1	BZG	6-(benzyloxy)-9-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-9h-purin-2-amine
Nc1[nH]c2cc(NC(=O)CCCC(O)=O)ccc2n1	BZH	5-[(2-amino-1h-benzimidazol-6-yl)amino]-5-oxopentanoic acid
[nH]1cnc2ccccc12	BZI	benzimidazole
OC(=O)c1cc2ccccc2cc1O	BZJ	3-hydroxynaphthalene-2-carboxylic acid
CCC(=O)C[C@@H](O)C[C@@H](C)C[C@H](N)C(O)=O	BZK	(2s, 4s, 6s)-2-amino-6-hydroxy-4-methyl-8-oxodecanoic acid
O=C(OCc1ccccc1)c2ccccc2	BZM	benzoic acid phenylmethylester
CC(C)CN(C[C@H]1CNC[C@@H]1COCc2ccccc2)[S](=O)(=O)c3ccccc3	BZN	n-({(3r,4r)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-n-(2-methylpropyl)benzenesulfonamide
O=COCc1ccccc1	BZO	carbobenzoxy group
OC(=O)N1CCNCC1	BZP	n1-carboxypiperazine
O=C(c1ccccc1)c2ccccc2	BZQ	diphenylmethanone
O[C@@H]1Cc2c(ccc3cc4ccccc4cc23)[C@@H](O)[C@@H]1O	BZR	1s,2r,3s,4r-tetrahydro-benzo[a]anthracene-2,3,4-triol
OC(=O)C[C@@H](Cc1ccccc1)C(O)=O	BZS	l-benzylsuccinic acid
Oc1ccc2c(Cc3ccc(CN4CCCC4)c(Br)c3)c(sc2c1)c5ccc(OCCN6CCCC6)cc5	BZT	3-(3-bromo-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophen-6-ol
CCN[C@H]1CN(CCOCC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O	BZU	(4r)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2h-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
CCCCCCCCCCCCCCCCCCCCCCCC(O)=O	BZV	tetracosanoic acid
CC(=O)N1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc(cc3)[S](N)(=O)=O	BZW	4-[(3~{s})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
Oc1ccc2OCOc2c1	BZX	1,3-benzodioxol-5-ol
C[C@H](NC(=O)[C@H](N)CCc1ccc(O)cc1)C(=O)NCc2ccc(cc2)C(N)=N	BZY	(2r)-2-amino-n-{(2s)-1-[(4-carbamimidoylbenzyl)amino]-1-oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide
NNCc1ccccc1	BZZ	benzylhydrazine
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	C	cytidine-5'-monophosphate
Cc1cccc2C(=O)N(C(=O)c12)c3cc(ccc3O)c4ccccc4	C00	2-(4-hydroxybiphenyl-3-yl)-4-methyl-1h-isoindole-1,3(2h)-dione
CCCc1cc2C(=O)N(C)Oc2c(CCC)c1O[C@H](C([O-])=O)c3ccc(cc3)C(C)C	C01	(2s)-(4-isopropylphenyl)[(2-methyl-3-oxo-5,7-dipropyl-2,3-dihydro-1,2-benzisoxazol-6-yl)oxy]acetate
Cn1c(Cc2ccc(cc2)C(N)=N)nc3cc(N[S](=O)(=O)c4ccccc4)ccc13	C02	4-(5-benzenesulfonylamino-1-methyl-1h-benzoimidazol-2-ylmethyl)-benzamidine
COc1ccc2c(onc2c3c(C)n(Cc4cc(O[C@H](C)C(O)=O)ccc4Cl)c5cc(OC(F)(F)F)ccc35)c1	C03	(2r)-2-(4-chloro-3-{[3-(6-methoxy-1,2-benzisoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)-1h-indol-1-yl]methyl}phenoxy)propanoic acid
Nc1scc(n1)C(=N/OCC(O)=O)/C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)C=C	C04	(6r,7r)-7-({(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
C[C@@H](Sc1nnnn1C2CCCC2)C(=O)NCc3occc3	C05	(2~{r})-2-[(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-~{n}-(furan-2-ylmethyl)propanamide
C[C@H]1O[C@@H](O[P](O)(=O)O[P](O)(=O)OC[C@@H]2O[C@H]([C@@H](O)[C@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)[C@@H](O)[C@H]1O	C06	[[(2s,3r,4s,5r)-5-(2-azanyl-6-oxidanylidene-1h-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2s,3s,4s,5r,6r)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
Cc1ccc(O)cc1N2C(=O)C3=C(CCCC3)c4c(N)ncnc24	C07	1-amino-5-(5-hydroxy-2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6(5h)-one
CCCCCCCCc1ccc2C=C3C=CC(=[N+]3[B-](F)(F)n12)CCCCC(O)=O	C08	difluoro(5-{2-[(5-octyl-1h-pyrrol-2-yl-kappan)methylidene]-2h-pyrrol-5-yl-kappan}pentanoato)boron
CCOCc1[nH]c2c3ccccc3nc(N)c2n1	C09	2-(ethoxymethyl)-1h-imidazo[4,5-c]quinolin-4-amine
CNC(=O)[C@H](Cc1ccc(c(Br)c1)C(F)(F)[P](O)(O)=O)N[S](C)(=O)=O	C0A	3-bromo-4-[difluoro(phosphono)methyl]-n-methyl-nalpha-(methylsulfonyl)-l-phenylalaninamide
CNC(=O)c1cccc(CNC(=O)[C@H]2CCCN2C(=O)C3(CCCC3)c4ccc(Cl)cc4)c1	C0C	1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-n-{[3-(methylcarbamoyl)phenyl]methyl}-d-prolinamide
CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C	C0D	(2r)-2-hydroxy-3,3-dimethyl-n-[3-oxo-3-(pentylamino)propyl]butanamide
OC(=O)\C(O)=C(\F)/C=C/C(=O)c1ccc(F)cc1	C0E	3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid
N[C@@H](Cc1ccnc(c1)C2=N[C@@H](CS2)C(O)=O)C(N)=O	C0F	(4~{r})-2-[4-[(2~{s})-2,3-bis(azanyl)-3-oxidanylidene-propyl]pyridin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1	C0G	(2r)-n-(3-{[(2h-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2-hydroxy-3,3-dimethylbutanamide
Nc1ncnc(Nc2ccccc2Cl)n1	C0H	~{n}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine
O=C(NCCCNc1c2CCCCc2nc3ccccc13)[C@H]4CCCN(C4)Cc5ccc(cc5)C(=O)NCCc6c[nH]c7ccccc67	C0I	(3~{s})-1-[[4-[2-(1~{h}-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-~{n}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide
Fc1cccc(NCCc2ccccn2)c1C#N	C0J	2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile
CN(O)C(=O)CC[C@@H](c1ccc(F)c(F)c1)[P](O)(O)=O	C0K	{(1s)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4-oxobutyl}phosphonic acid
COC(=O)N\C=C\CC[C@@H](C)C1=CC(=O)/C(C(=O)O1)=C(O)/C(C)=C/C=C(C)/CC[C@@H](O)C(/C)=C/C/C=C/C	C0L	methyl [(1e,5r)-5-{(3e)-3-[(2e,4e,8r,9e,12e)-1,8-dihydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraen-1-ylidene]-2,4-dioxo-3,4-d ihydro-2h-pyran-6-yl}hex-1-en-1-yl]carbamate
O=C(CCN1CCCCC1)N2CCc3c(C2)sc(NC(=O)c4cccc5ccccc45)c3C#N	C0M	n-{3-cyano-6-[3-(1-piperidinyl)propanoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl}1-naphthalenecarboxamide
O=C(NCC#C)c1cc(Nc2cc([nH]n2)C3CC3)nc(n1)N4CCN(CC4)C(=O)c5ccc(O[S+](=O)=O)cc5	C0N	2-[4-[4-[bis(oxidanylidene)-$l^5-sulfanyl]oxyphenyl]carbonylpiperazin-1-yl]-6-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]-n-prop-2-ynyl-pyrimidine-4-carboxamide
N[C@@H](C\C=C/[C@@H](N)C(O)=O)C(O)=O	C0O	(~{z},2~{r},6~{s})-2,6-bis(azanyl)hept-3-enedioic acid
Nc1nc(Cl)cc(n1)c2cc(OCCN3CCOCC3)c(Cl)cc2Cl	C0P	4-chloro-6-[2,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine
CN1C(=O)CCc2cc3Nc4nc(ncc4Cl)N5CCNC[C@@H]5COCCOc(c3)c12	C0Q	anilinopyrimidine ligand
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO	C0R	corticosterone
FC(F)(F)C(OC(=O)N1CC(C1)c2onc(n2)c3ccccc3)C(F)(F)F	C0S	1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate
COC(=O)NC1=C\2[C@@H](O[C@@H]3O[C@H](C)[C@@H](NO)[C@H](O)[C@H]3O)C#C\C=C/C#C[C@](O)(CC1=O)C\2=C/CSSSC	C0T	calicheamicin t0
OC(=O)\C(O)=C\C(=O)c1ccc2ccccc2c1	C0V	(2z)-2-hydroxy-4-(naphthalen-2-yl)-4-oxobut-2-enoic acid
OC(=O)\C(S)=C\c1csc2ccccc12	C0W	(~{z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic acid
CO[P](=O)(OC)OC[C@H](OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(O)=O	C0X	(2s)-3-dimethoxyphosphoryloxy-2-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid
CC(C)(C)c1cc(ccc1O)C(=O)N2CCOCC2	C0Y	(3-tert-butyl-4-hydroxyphenyl)morpholin-4-yl-methanone
CN(C)[C@H]1CCc2cc(ccc12)N3CC[C@H](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O	C0Z	6-chloro-n-[(3s)-1-[(1s)-1-dimethylamino-2,3-dihydro-1h-inden-5-yl]-2-oxo-pyrrolidin-3-yl]naphthalene-2-sulfonamide
CCCCCCCCCCOCCOCCOCCOCCOCCOCCO	C10	hexaethylene glycol monodecyl ether
CCCCCCCCCCC[P@H](=O)OCCCC	C11	undecyl-phosphinic acid butyl ester
C[C@@H](O)[C@H](N)c1nc(Cc2ccc(O)cc2)c([O-])n1CC(O)=O	C12	2-(1-amino-2-hydroxypropyl)-4-(4-hydroxybenzyl)-1-(2-oxoethyl)-1h-imidazol-5-olate
Clc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1	C13	1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea
CCCCCCCCCCCCCC	C14	tetradecane
CCCCCCCCCCCC[N+](C)(C)CCC[S](O)(=O)=O	C15	n-dodecyl-n,n-dimethyl-3-ammonio-1-propanesulfonate
Cc1cccc2C(=O)N(c3ccc(cc3)C#N)C(=O)c12	C16	4-(4-methyl-1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)benzonitrile
Clc1cccc(COc2ccc3c(OC(=O)C=C3C=O)c2)c1	C17	7-[(3-chlorobenzyl)oxy]-2-oxo-2h-chromene-4-carbaldehyde
CNCC1=CC(=O)Oc2cc(OCc3cccc(Cl)c3)ccc12	C18	7-[(3-chlorobenzyl)oxy]-4-[(methylamino)methyl]-2h-chromen-2-one
CC1=C(C(=O)N(C=C1)c2ccc3c(NCC3(C)C)c2)c4ccc5nc(N)ncc5c4	C19	3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1h)-one
Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N	C1A	(2,5-dimethylbenzene-1,4-diyl)dimethanediyl bis(n-carbamimidoylcarbamimidothioate)
NC(=O)NCc1ccc(O)c(c1)c2cc(cc(c2O)c3[nH]c4cc(ccc4n3)C(N)=N)[C@@H](CC(O)=O)C(O)=O	C1B	(2r)-2-[5-(5-carbamimidoyl-1h-benzoimidazol-2-yl)-6,2'-dihydroxy-5'-ureidomethyl-biphenyl-3-yl]-succinic acid
OC(=O)c1ccc2ccccc2c1c3c(ccc4ccccc34)C(O)=O	C1C	1,1'-binaphthalene-2,2'-dicarboxylic acid
C[C@H]1N[C@@H](N)CC[C@H]1CNCCN2[C@@H](O)C(=NC=C2Cl)NCC(F)(F)c3ccccn3	C1D	1-(2-{[(6-amino-2-methylpyridin-3-yl)methyl]amino}ethyl)-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol
OC(=O)C(/O)=C(Cl)\C=C\C(=O)c1ccccc1	C1E	(2z,4e)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid
CCCc1oc(CCC(O)=O)c(C(O)=O)c1C	C1F	3-carboxy-4-methyl-5-propyl-2-furanpropionic
C[C@@H](NC(=O)C1(CCC1)C(=O)N[C@H](CN)CCCNC(N)=O)c2cscc2	C1G	n~1~-[(2s)-1-amino-5-(carbamoylamino)pentan-2-yl]-n'~1~-[(1r)-1-(thiophen-3-yl)ethyl]cyclobutane-1,1-dicarboxamide
N[S](=O)(=O)c1sc(N[S](=O)(=O)c2cccc(c2)C(=O)OCCCCO[N+]([O-])=O)nn1	C1H	4-(nitrooxy)butyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate
CN(C)[C@H]1C[C@@]23CC[C@]4(O2)[C@@H]5CC[C@H](c6ccc7ccncc7c6)[C@@]5(C)CC=C4C=C3[C@@H](O)[C@@H]1O	C1I	cortistatin a
CCCCCCCCNC(=N)NCCC[C@H](N)C(O)=O	C1J	n~5~-(n-octylcarbamimidoyl)-l-ornithine
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NC2CCCCC2	C1K	(1r,2s,3s,4r,5r)-4-(cyclohexylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol
COc1cc(C)c2nc3[nH]nc(C)c3c(CN4CCOCC4)c2c1	C1L	6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1h-pyrazolo[3,4-b]quinoline
Clc1ccc(cc1)n2cnnn2	C1M	1-(4-chlorophenyl)-1h-tetrazole
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)CF	C1N	n-[(benzyloxy)carbonyl]leucyl-n~1~-[3-fluoro-1-(4-hydroxybenzyl)-2-oxopropyl]leucinamide
O=[Cu]	C1O	cu-o linkage
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3	C1P	n~2~-(morpholin-4-ylcarbonyl)-n-[(3s)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-l-leucinamide
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCc2ccccc2	C1Q	n-{(1s,2s,3r)-1-[(alpha-d-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-10-phenyldecanamide
O=CCCCC1CCNCC1	C1R	4-piperidinebutyrate
N[C@@H](CSSCC=C)C(O)=O	C1S	3-(prop-2-en-1-yldisulfanyl)-l-alanine
CC1=C(O)C(=O)[C@@H](SC[C@H](N)C(O)=O)[C@H](O)C1=O	C1T	s-[(1s,6r)-3,6-dihydroxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl]-l-cysteine
C[C@H](O)CCC[C@@H](O)CCC/C=C/c1cc(O)cc(O)c1C(O)=O	C1U	2-[(~{e},6~{s},10~{s})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
Oc1ccccc1c2ccc(cc2)c3csc4NC(=O)C(=C(O)c34)C#N	C1V	3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7h-thieno[2,3-b]pyridine-5-carbonitrile
OC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cc1Cl	C1W	2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid
N[C@@H](CCCCN=C1CSC[C@@H](CCC(O)=O)[C@H]1CC(O)=O)C(O)=O	C1X	(z)-n~6~-[(4r,5s)-5-(2-carboxyethyl)-4-(carboxymethyl)dihydro-2h-thiopyran-3(4h)-ylidene]-l-lysine
CCC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23	C1Y	(3r,4s)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-propylpyrrolidin-3-ol
NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@H]3O)c2N1	C1Z	guanosine 3'-diphosphate 5'-triphosphate
CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC2CCCCC2)NC(=O)[C@@H](NC(C)=O)C(C)C	C20	acetyl-nh-val-cyclohexyl-ch2[nch2choh]ch2-benzyl-val-nh-acetyl
OC(=O)c1sccc1	C21	thiophene-2-carboxylic acid
N[C@@H](CCl)C(O)=O	C22	3-chloro-l-alanine
Cc1c(oc2cccc(OC3CCNCC3)c12)C(=O)CCc4ccccc4	C23	1-[3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-yl]-3-phenylpropan-1-one
CCOC(=O)CCN(C(=O)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1)c4ccccn4	C24	3-({2-[(4-carbamimidoyl-phenylamino)-methyl]-3-methyl-3h-benzoimidazole-5-carbonyl}-pyridin-2-yl-amino)-propionic acid ethyl ester
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	C25	cytidine-5'-monophosphate
CCCC[C@@H](CC)CO[S](O)(=O)=O	C26	(2r)-2-ethyl-1-hexanesulfonic acid
COc1cccc(c1)c2cccc(CC[C@]3(C)CC(=O)N(C)C(=N3)N)c2	C27	(6r)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3h)-one
NCC1(CC1)NC(=O)[C@H](C[S](=O)(=O)N2CCOCC2)N[C@@H](c3ccc(F)cc3)C(F)(F)F	C28	n-[1-(aminomethyl)cyclopropyl]-3-(morpholin-4-ylsulfonyl)-n~2~-[(1s)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-l-alaninamide
CN1CCOc2cc(ccc12)C(O)=O	C29	4-methyl-3,4-dihydro-2h-1,4-benzoxazine-7-carboxylic acid
NCc1cccc(Cl)c1	C2A	1-(3-chlorophenyl)methanamine
NCc1ccc(Cl)cc1	C2B	1-(4-chlorophenyl)methanamine
[Cu][Cl][Cu]	C2C	cu-cl-cu linkage
O[C@H]1N(CCNCc2csc3ccc(Cl)cc23)[C@@H](Cl)CN=C1NCC[C@H]4CCCCN4	C2D	6-chloro-1-(2-{[(5-chloro-1-benzothien-3-yl)methyl]amino}ethyl)-3-[(2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3O)n6cnc7C(=O)NC(=Nc67)N	C2E	9,9'-[(2r,3r,3as,5s,7ar,9r,10r,10as,12s,14ar)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2h,7h-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6h-purin-6-one)
CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC3=C1C(=O)NC(=N3)N	C2F	5-methyl-5,6,7,8-tetrahydrofolic acid
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@@H](O)CO)[C@@H](O)[C@H]2O	C2G	[cytidine-5'-phosphate] glycerylphosphoric acid ester
C#C	C2H	acetylene
O[C@H]1[C@H]2O[P](O)(=O)OC[C@@H]3O[C@H]([C@@H](O)[C@H]3O[P](O)(=O)OC[C@H]2O[C@H]1n4cnc5C(=O)N=CNc45)n6cnc7C(=O)N=CNc67	C2I	9-[(1r,6r,8r,9s,10r,15s,17r,18s)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-17-(6-oxidanylidene-3h-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-3h-purin-6-one
Oc1ccc(cc1)c2ccc3c([nH]nc3c2)NC(=O)C4CC4	C2J	n-[6-(4-hydroxyphenyl)-2h-indazol-3-yl]cyclopropanecarboxamide
FC(F)(F)c1ccc2C(=O)N[C@@H](Cc3ccc(OCCCCOc2c1)c(Cl)c3)C(=O)NC4(CC4)C#N	C2K	(3~{s})-19-chloranyl-~{n}-(1-cyanocyclopropyl)-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,18(22),19-hexaene-3-carboxamide
COCCO[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C)C(=NC2=O)N	C2L	5-methyl-3'-o-methoxyethyl cytidine 5'-monophosphate
Cc1nc(N)nc(N)c1c2ccc(Cl)c(Cl)c2	C2M	5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
N[C@H](CCl)C(O)=O	C2N	3-chloro-d-alanine
[Cu]O[Cu]	C2O	cu-o-cu linkage
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[P](O)(O)=O	C2P	cytidine-2'-monophosphate
C[NH+](C)C1=C2SC[C@H](N2C(=O)C=C1Cc3ccc(C)c4ccccc34)C(O)=O	C2Q	[(3~{r})-3-carboxy-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
Nc1n(cnc1C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	C2R	5-amino-1-(5-o-phosphono-beta-d-ribofuranosyl)-1h-imidazole-4-carboxylic acid
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P@](O)(S)=S)O2	C2S	cytidine-5'-dithiophosphorate
CC[N+](C)(C)NCCC(O)=O	C2T	3-(1-ethyl-1,1-dimethylhydrazin-1-ium-2-yl)propanoic acid
OC(=O)c1cc(Cl)cc(Cl)c1O	C2U	3,5-dichloro-2-hydroxybenzoic acid
CN(C)CCNC(=O)c1cccc(c1)c2cnc3ccc(nn23)c4sccc4	C2V	n-[2-(dimethylamino)ethyl]-3-[6-(thiophen-2-yl)imidazo[1,2-b]pyridazin-3-yl]benzamide
COc1ccc2OCCCCOc3ccc(C[C@H](NC(=O)c2c1)C(=O)NC4(CC4)C#N)cc3Cl	C2W	(3~{s})-19-chloranyl-~{n}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
CO[C@@H]1[C@@H]2O[P@](O)(=O)OC[C@H]3CN(C[C@@H]3O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](OC)[C@@H]4O[P@](O)(=O)OC[C@H]5O[C@H]([C@H](OC)[C@@H]5O[P@@](O)(=O)ONOCCCCCCO[P@](O)(=O)OC[C@H]2O[C@H]1n6cnc7C(=O)N=C(N)Nc67)n8cnc9c(N)ncnc89)n%10cnc%11C(=O)N=C(N)Nc%10%11)Cc%12c[nH]c%13c(N)ncnc%12%13	C2X	9,9'-{(2r,3r,3ar,5s,7ar,9r,10r,10ar,12s,23r,25ar,27r,28r,28ar,30s,32ar,35ar,37s,39ar)-9-(6-amino-9h-purin-9-yl)-34-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5,12,23,30,37-pentahydroxy-3,10,28-trimethoxy-5,12,23,30,37-pentaoxidotetracosahydro-2h,7h,25h-trifuro[3,2-f:3',2'-l:3'',2''-x]pyrrolo[3,4-r][1,3,5,9,11,15,17,21,23,27,29,2,4,10,16,22,28]undecaoxazapentaphosphacyclopentatriacontine-2,27-diyl}bis(2-amino-3,9-dihydro-6h-purin-6-one)
COC(=O)c1c[nH]c2ccccc12	C2Y	methyl 1h-indole-3-carboxylate
Oc1onc(c1)c2oc(cc2)[P](O)(O)=O	C2Z	5-(5-hydroxyl-isoxazol-3-yl)-furan-2-phosphonic acid
CC(C)=CCC\C(C)=C\CC/C(C)=C/CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	C30	2-(acetylamino)-2-deoxy-1-o-[(s)-{[(r)-{[(2z,6z,10e,14e,18e)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-d-glucopyranose
NCCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N	C31	2'-o-3-aminopropyl cytidine-5'-monophosphate
NC1=NC(=O)N(C=C1Br)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	C32	5-bromo-2'-deoxy-cytidine-5'-monophosphate
CCC[C@H]1[C@H](O)CC(=C/C=C/2CCC[C@]3(C)[C@H](CC[C@@H]/23)[C@H](C)CCCC(C)(C)O)/C(=C)[C@H]1O	C33	2alpha-propyl-1alpha,25-dihydroxyvitamin d3
CNC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	C34	n4-methyl-2'-deoxy-cytidine-5'-monophosphate
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1nn(c(C)n1)c2ccc(Cl)cc2)C(=O)N[C@@H](Cc3ccc(F)cc3)C(N)=O	C35	n~2~-{[1-(4-chlorophenyl)-5-methyl-1h-1,2,4-triazol-3-yl]carbonyl}-n~5~-(diaminomethylidene)-l-ornithyl-l-leucyl-l-isoleucyl-4-fluoro-l-phenylalaninamide
NC1=NC(=O)N(C[C@@]1(F)CO)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	C36	5-methyl-5-fluoro-2'-deoxy-cytidine-5'-monophosphate
NC1=NC(=O)N(C=C1F)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	C37	5-fluoro-2'-deoxy-cytidine-5'-monophosphate
NC1=NC(=O)N(C=C1I)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	C38	5-iodo-2'-deoxy-cytidine-5'-monophosphate
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C	C39	n-[(2s,4s,5s,7r)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-2-(1-methylethyl)-8-oxooctyl]-2-(3-methoxypropoxy)benzamide
C=CCOC(=O)N[C@H](CC[C@@H]1CCNC1)C(=O)c2noc(Cc3ccc(cc3)C(=O)NC4Cc5ccccc5C4)n2	C3A	allyl {(1s)-1-[(5-{4-[(2,3-dihydro-1h-inden-2-ylamino)carbonyl]benzyl}-1,2,4-oxadiazol-3-yl)carbonyl]-3-pyrrolidin-3-ylpropyl}carbamate
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	C3B	4-amino-1-beta-d-glucopyranosylpyrimidin-2(1h)-one
Oc1ccc2[C@H]([C@H](CCc2c1)c3ccccc3)c4ccc(OCCN5CCCC5)cc4	C3D	(5r,6s)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
Clc1cc2C[C@H](NC(=O)c3ccccc3OC\C=C\COc1cc2)C(=O)NC4(CC4)C#N	C3E	(3~{s},14~{e})-19-chloranyl-~{n}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide
Cc1cc2N=C3C(=O)NC(=O)N=C3N(CCCNC(O)=O)c2cc1C	C3F	3-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]propylcarbamic acid
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2ccc(cc2)[N+]([O-])=O	C3G	4-nitrophenyl beta-d-glucopyranosiduronic acid
CCC[C@@](C)(CCO)SC[C@H](N)C(=O)NCC(O)=O	C3H	2-[[(2~{r})-2-azanyl-3-[(3~{s})-3-methyl-1-oxidanyl-hexan-3-yl]sulfanyl-propanoyl]amino]ethanoic acid
COc1ccc(NC(=O)CN(C)C(=O)C2(CCCC2)c3ccccc3)cc1	C3I	n-[2-(4-methoxyanilino)-2-oxoethyl]-n-methyl-1-phenylcyclopentane-1-carboxamide
CNC(=O)c1c[nH]c2ccc(cc12)N3CCCc4cc(c5cnn(C)c5)c(cc34)C(F)F	C3J	5-[7-(difluoromethyl)-6-(1-methyl-1h-pyrazol-4-yl)-3,4-dihydroquinolin-1(2h)-yl]-n-methyl-1h-indole-3-carboxamide
CCC(=O)NC[C@H]1CC[C@H]2C=C[C@H](N2C(=O)[C@H]1NC(=O)[C@H](C)NC)C(=O)NCc3ccccc3	C3K	(3~{s},6~{s},7~{r},9~{a}~{s})-6-[[(2~{s})-2-(methylamino)propanoyl]amino]-5-oxidanylidene-~{n}-(phenylmethyl)-7-[(propanoylamino)methyl]-3,6,7,8,9,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxamide
C[C@H](O)CCC[C@H](O)CCC/C=C/c1cc(O)cc(O)c1C(O)=O	C3L	2-[(~{e},6~{r},10~{s})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
N[C@@H](Cc1ccccc1)[C@H](O)CN[S](=O)(=O)c2ccc3ccccc3c2	C3M	n-[(2r,3s)-3-amino-2-hydroxy-4-phenylbutyl]naphthalene-2-sulfonamide
CCCO[C@H]1[C@H](O)C\C(=C\C=C\2CCC[C@]3(C)[C@H](CC[C@@H]\23)[C@H](C)CCCC(C)(C)O)C(=C)[C@H]1O	C3O	2alpha-propoxy-1alpha,25-dihydroxyvitamin d3
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@H]2O	C3P	cytidine-3'-monophosphate
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)CC[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4	C3Q	n-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]propanamide
CO[C@H](CC(O)=O)[C@@H](C)C(=O)[C@H](C)\C=C(C)\[C@H]1OC(=O)[C@H](O)[C@H](O)/C=C/[C@H](C)CCC[C@@H]1C	C3R	carolacton
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O	C3S	cholest-5-en-3-yl hydrogen sulfate
CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)NCc3ccc(cc3)C(C)(C)C	C3T	(3~{s},6~{s},7~{s},9~{a}~{s})-~{n}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{s})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide
Cc1ccccc1Cl	C3U	1-chloranyl-2-methyl-benzene
Cn1cc(cn1)c2cc3CCCN(c4ccc5SC(=O)N(C)c5c4)c3cc2C(F)F	C3V	5-[7-(difluoromethyl)-6-(1-methyl-1h-pyrazol-4-yl)-3,4-dihydroquinolin-1(2h)-yl]-3-methyl-1,3-benzothiazol-2(3h)-one
CN(Cc1ccc(F)cc1)C(=O)CC(=O)C(O)=O	C3W	4-[(4-fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid
O[C@@H]1CO[C@@H](OC[C@H]2CO2)[C@H](O)[C@H]1O	C3X	(2r)-oxiran-2-ylmethyl beta-d-xylopyranoside
C[C@@](O)(NO)SC[C@H](N)C(O)=O	C3Y	s-[(1s)-1-hydroxy-1-(hydroxyamino)ethyl]-l-cysteine
Oc1cc2n[nH]c(Cc3ccccc3)c2cc1c4ccnn4c5ccccc5	C3Z	3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{h}-indazol-6-ol
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](C)CNC(=O)c1ccccc1OCCCOC	C40	n-[(2r,4s,5s,7r)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC	C41	aliskiren
N[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=NC2=O)N	C42	3'-amino-2'-deoxy-cytidine-5'-monophosphate
COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N	C43	2'-o-methyoxyethyl-cytidine-5'-monophosphate
CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H]3CCCc4ccccc34)N5CCCC[S]5(=O)=O	C44	n-{(1s,2r)-1-benzyl-2-hydroxy-3-[(1s)-1,2,3,4-tetrahydronaphthalen-1-ylamino]propyl}-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide
CONC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	C45	n4-methoxy-2'-deoxy-cytidine-5'-monophosphate
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C3CCONC3=NC2=O	C46	6h,8h-3,4-dihydropyrimido[4,5-c][1,2]oxazin-7-0ne(cytidine)-5'-monophosphate
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](Cc2ccccc12)C(=O)OC	C47	methyl (3r)-1-[(5s,6s,8r)-5-amino-9-butylamino-6-hydroxy-3,3,8-trimethyl-9-oxo-nonanoyl]-3,4-dihydro-2h-quinoline-3-carboxylate
CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc2ccccn2	C48	n1-(1-dimethylcarbamoyl-2-phenyl-ethyl)-2-oxo-n4-(2-pyridin-2-yl-ethyl)-succinamide
C[C@@]1(F)C(=N)NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C1=S	C49	4-thio,5-fluoro,5-methyl-2'-deoxy-cytidine-5'-monophosphate
CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC3Cc4ccccc4C3)n1	C4A	ethyl {(1s)-5-amino-1-[(5-{4-[(2,3-dihydro-1h-inden-2-ylamino)carbonyl]benzyl}-1,2,4-oxadiazol-3-yl)carbonyl]pentyl}carbamate
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C(=O)NC(=O)NC2=O	C4B	1-beta-d-glucopyranosyl-1,3,5-triazinane-2,4,6-trione
CN(C)CCN(Cc1ccc(Cl)cc1)c2ccccn2	C4C	n-(4-chlorobenzyl)-n',n'-dimethyl-n-pyridin-2-ylethane-1,2-diamine
CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)C	C4D	4,4'-diaponeurosporene
[nH]1cc(Nc2ccccc2)c3cccnc13	C4E	n-phenyl-1h-pyrrolo[2,3-b]pyridin-3-amine
COc1cccc(Cc2c[nH]c3ncccc23)c1	C4F	3-(3-methoxybenzyl)-1h-pyrrolo[2,3-b]pyridine
NCCCNC(=N)NCCC[C@H](N)C(O)=O	C4G	n~5~-[n-(3-aminopropyl)carbamimidoyl]-l-ornithine
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCNC(=O)CCS	C4H	n-[4-({[5-(dimethylamino)-1-naphthyl]sulfonyl}amino)butyl]-3-sulfanylpropanamide
O=C(NCCCNc1c2CCCCc2nc3ccccc13)[C@H]4CCCN(C4)Cc5ccc(cc5)C(=O)Nc6cccc7ccccc67	C4I	(3~{s})-1-[[4-(naphthalen-1-ylcarbamoyl)phenyl]methyl]-~{n}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide
CN1C=C([C@@H]2O[C@@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N(CC[C@H](N)C(O)=O)C1=O	C4J	(5s)-5-{3-[(3s)-3-amino-3-carboxypropyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl}-2,5-anhydro-1-o-phosphono-l-arabinitol
CN(C(=O)c1cc2c(Cc3cccc(C)c3)n[nH]c2cc1O)c4ccc5OCOc5c4	C4K	~{n}-(1,3-benzodioxol-5-yl)-~{n}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{h}-indazole-5-carboxamide
CCCC(=O)N[C@@H](CCO)C(O)=O	C4L	n-butanoyl-l-homoserine
COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[C@@H](O)[C@@H](N)Cc2ccccc2	C4M	n-[(2r,3s)-3-amino-2-hydroxy-4-phenylbutyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O	C4N	~{n}-[(4-chlorophenyl)methyl]-~{n}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{h}-indazole-5-carboxamide
Cc1ccc(Cl)cc1	C4O	1-chloranyl-4-methyl-benzene
O=C[C@H](CSCc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)N3CCOCC3	C4P	n-[(1r)-2-(benzylsulfanyl)-1-formylethyl]-n-(morpholin-4-ylcarbonyl)-l-phenylalaninamide
C1CNCCN(CCNCCN1)Cc2ccnc3ccccc23	C4Q	4-(1,4,7,10-tetraazacyclododecan-1-ylmethyl)quinoline
N[C@@H](C[SH]1C2[C@@H]3CC[C@H]2C4=C3[Rh+]14)C(O)=O	C4R	(r)-2-amino-3-(bicyclo[2.2.1]hepta-2,5-dien-7-ylthio)propanoic acid rhodium
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)S2	C4S	2'-deoxy-4'-thiocytidine 5'-(dihydrogen phosphate)
CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4ccccc4)n[nH]c3cc2O	C4T	~{n}-[(4-chlorophenyl)methyl]-~{n}-methyl-6-oxidanyl-3-(phenylmethyl)-1~{h}-indazole-5-carboxamide
Cc1cccc(Cl)c1	C4U	1-chloranyl-3-methyl-benzene
CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc2ccc(C)cc2)[C@H]3C[C@H]3C(O)=O	C4V	(1r,2s)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N=[N+]=[N-]	C4W	1-azido-beta-n-acetyl-d-glucosamine
O[C@@H]1CO[C@@H](OCC[C@@H]2CO2)[C@H](O)[C@H]1O	C4X	3,4-epoxybutyl-beta-d-xyloside
Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c3ccccc3)cc1	C4Y	1-(4-aminobenzyl)-3-{2-oxo-2-[(2r)-2-phenylpyrrolidin-1-yl]ethyl}urea
C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H](CC4CCCCC4)C(O)=O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]1O	C4Z	(2~{r})-3-cyclohexyl-2-[(2~{r},3~{s},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-6-[(1~{r},2~{r})-2-[(2~{s},3~{s},4~{r},5~{s},6~{s})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid
CC1(C)N=C(N)N=C(N)N1OCCCOc2cccc(Cl)c2Cl	C50	1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
C[C@H]([C@@H]1CC[C@@H](CC1)c2ccnc3ccccc23)C(=O)Nc4ccc(cc4)C#N	C51	(2r)-n-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide
CC1=C(C(=O)N(C=C1)c2cccc(c2)C(F)(F)F)c3ccc4nc(N)ncc4c3	C52	3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1h)-one
N=C1NC(=O)C(\S1)=C/c2ccccn2	C53	2-imino-5-(1-pyridin-2-yl-meth-(e)-ylidene)-1,3-thiazolidin-4-one
OC(=O)[C@@H]1CCC=C1	C54	(1r)-cyclopent-2-ene-1-carboxylic acid
OC(=O)CNC(=O)CO/N=C/C(=O)NCC(O)=O	C55	(7e)-4,9-dioxo-6-oxa-3,7,10-triazadodec-7-ene-1,12-dioic acid 
CCN1CCC[C@@H]1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+]([O-])=O	C56	4-(dimethylamino)-n-{[(2r)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide
CCN1CCC[C@H]1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+]([O-])=O	C57	4-(dimethylamino)-n-{[(2s)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide
N[C@H](CNc1nc(nc2sc3CCCCc3c12)c4ccncc4)Cc5ccccc5	C58	(2s)-3-phenyl-n~1~-[2-(pyridin-4-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine
N[C@]1(CC[C@@H](C1)C(O)=O)C(O)=O	C5A	(1s,3s)-1-aminocyclopentane-1,3-dicarboxylic acid
N[C@]1(CC[C@H](C1)C(O)=O)C(O)=O	C5B	(1s,3r)-1-aminocyclopentane-1,3-dicarboxylic acid
N[C@@H](CSSC1CCCC1)C(O)=O	C5C	s-cyclopentyl thiocysteine
CC1(C)[C@@H](CC[C@]1(C)CCC#CC(O)(C(F)(F)F)C(F)(F)F)/C=C/C=C2/C[C@@H](O)C[C@H](O)C2	C5D	(1r,3r)-5-[(2e)-3-{(1s,3r)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol
O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12	C5E	(1r,5s)-1,2,3,4,5,6-hexahydro-8h-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CC(C)(Oc1ccc(cc1)[C@@H]2CC2(Cl)Cl)C(O)=O	C5F	2-{4-[(1s)-2,2-dichlorocyclopropyl]phenoxy}-2-methylpropanoic acid
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O	C5G	[cytidine-5'-phosphate]-beta-glucosyl-phosphoric acid ester
OC[C@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C(F)(F)F)[C@H](O)[C@@H](O[C@@H](CC4CCCCC4)C(O)=O)[C@H]1O	C5H	(2~{s})-3-cyclohexyl-2-[(2~{r},3~{s},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[(1~{r},2~{r})-2-[(2~{r},3~{s},4~{r},5~{s},6~{r})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxycyclohexyl]oxy-oxan-4-yl]oxy-propanoic acid
O=C(CC#N)N1CCC[C@H](C1)n2nnc3cnc4[nH]ccc4c23	C5I	3-oxo-3-[(3r)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6h)-yl)piperidin-1-yl]propanenitrile
NC(=O)NC(N)=O	C5J	dicarbonimidic diamide
C[C@H]1CCC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(O)=O)[C@H]2O)[C@@H]1O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C(F)(F)F	C5K	(2~{s})-3-cyclohexyl-2-[(2~{r},3~{s},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-6-[(1~{r},2~{r},3~{s})-3-methyl-2-[(2~{r},3~{s},4~{r},5~{s},6~{r})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxy-cyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid
COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=NC2=O)N	C5L	2'-o-(2-methoxyethyl)-5-methylcytidine 5'-(dihydrogen phosphate)
COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)NCc3cccc(Cl)c3	C5M	n-{(2r,3s)-3-[(3-chlorobenzyl)amino]-2-hydroxy-4-phenylbutyl}-4-methoxy-2,3,6-trimethylbenzenesulfonamide
CCc1cccc(CC)c1NC(=O)c2nn(C)c3c2CCc4cnc(Nc5ccc(cc5OC)N6CCN(C)CC6)nc34	C5N	~{n}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide
Cc1ccc(Br)cc1	C5O	1-bromanyl-4-methyl-benzene
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	C5P	cytidine-5'-monophosphate
OC(=O)c1c(Cc2c[nH]c3ccccc23)ccc4OCOc14	C5Q	5-(1h-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid
CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(O)=O)c1	C5R	(2s)-2-[[(1r,4as,10ar)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]carbonylamino]-3-(1h-indol-3-yl)propanoic acid
OC(=O)C[C@@H](NC=O)C(O)=O	C5S	n-formyl-d-aspartic acid
COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N](=O)=O)C(=O)OC)C	C5U	dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)[C@H]4C[C@@H]4c5cccnc5	C5V	(1s,2s)-n-{4-[(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)methyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide
COc1ncc(cc1C(O)=O)c2cc3n[nH]cc3c(c2)c4oc(CN5CCN(CC5)C(C)C)cn4	C5W	2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{h}-indazol-6-yl]pyridine-3-carboxylic acid
O[C@@H]1CO[C@@H](OCCC[C@@H]2CO2)[C@H](O)[C@H]1O	C5X	3-[(2r)-oxiran-2-yl]propyl beta-d-xylopyranoside
CCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	C5Y	5'-o-[(s)-hydroxy(octanoyloxy)phosphoryl]adenosine
COC(=O)c1cc(cnc1OC)c2cc3n[nH]cc3c(c2)c4oc(CN5CCN(CC5)C(C)C)cn4	C5Z	methyl 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{h}-indazol-6-yl]pyridine-3-carboxylate
CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@H](Cc3ccccc3)C[S](=O)(=O)C(C)(C)C)C(C)C	C60	[[[3-(2-methyl-propane-2-sulfonyl)-1-benzenyl]-2-propyl]-carbonyl-histidyl]-amino-[cyclohexylmethyl]-[2-hydroxy-4-isopropyl]-pentan-5-oic acid butylamide
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C	C61	(2r,4s,5s,7s)-5-amino-n-butyl-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-2,8-dimethylnonanamide
N[S](=O)(=O)c1ccc(cc1)c2oc(cc2)\C=C3/SC(=O)NC3=O	C62	4-{5-[(z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzenesulfonamide
CCCCCCOC[C@H](CO[P](O)(=O)CCCCC)OCCCCCC	C63	(2r)-2,3-bis(hexyloxy)propyl hydrogen (s)-pentylphosphonate
Brc1ccc(NC(=O)Cn2c3ccccc3nc2c4sccn4)cc1	C64	n-(4-bromophenyl)-2-[2-(1,3-thiazol-2-yl)-1h-benzimidazol-1-yl]acetamide
ONC(=O)/C=C/c1ccc(cc1)N=Nc2ccccc2	C65	(2e)-n-hydroxy-3-{4-[(e)-phenyldiazenyl]phenyl}prop-2-enamide
NCCCC[C@@H](N(CCN)C(=O)CN1C=CC(=NC1=O)N)C(O)=O	C66	2-aminoethyllysine-carbonylmethylene-cytosine
N[C@@H](CCCNC(=N)NCCC(O)=O)C(O)=O	C67	n~5~-[n-(2-carboxyethyl)carbamimidoyl]-l-ornithine
CC(C)C[C@H](OC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O	C68	(2~{s})-2-[[(2~{s})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]oxycarbonylamino]pentanedioic acid
COc1ccc(N2[C@@H](SCC2=O)c3cccc(Br)c3)c(OC)c1	C69	(2s)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]2C[C@@H](Oc3ccc(CC(C)(C)C)cc23)C4CC4	C6A	n-[(2s,3r)-4-{[(2r,4s)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2h-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](CO)[C@@H](O[P](O)(O)=O)[C@H]2O	C6B	[(2s,3s,4r,5s)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
N[C@@H](CSSC1CCCCC1)C(O)=O	C6C	s-cyclohexyl thiocysteine
N[C@@H](CCCNC(=N)NCCCO)C(O)=O	C6D	n~5~-[n-(3-hydroxypropyl)carbamimidoyl]-l-ornithine
CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N4CCN(C)CC4)c(OC)c2)nc1NC5CCOCC5	C6F	6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
Nc1nc(OCC(O)=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c2n1	C6G	6-(carboxymethoxy)-9-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-9h-purin-2-amine
COc1c(cc(Cl)c2[nH]ccc12)C(=O)CCC3CCN(CC3)CC4CCCCC4	C6H	1-(7-chloranyl-4-methoxy-1~{h}-indol-5-yl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one
Nc1cc2CN(C3CCCCC3)C(=O)c2c(F)n1	C6I	6-azanyl-2-cyclohexyl-4-fluoranyl-1~{h}-pyrrolo[3,4-c]pyridin-3-one
C[n+]1ccccc1CC([P](O)(O)=O)[P](O)(O)=O	C6J	2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium
COc1c(cc(Cl)c2[nH]ccc12)C(=O)CCC3CCN(CC3)Cc4ccccc4	C6K	1-(7-chloranyl-4-methoxy-1~{h}-indol-5-yl)-3-[1-(phenylmethyl)piperidin-4-yl]propan-1-one
CCCCCC(=O)N[C@@H](CCO)C(O)=O	C6L	n-hexanoyl-l-homoserine
CCC[n+]1ccccc1CC([P](O)(O)=O)[P](O)(O)=O	C6M	2-(2,2-diphosphonoethyl)-1-propylpyridin-1-ium
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCC(CCCCC3CCCCC3)(CCCCC4CCCCC4)CO[C@@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	C6N	6-cyclohexyl-2-(4-cyclohexylbutyl)-2-({[4-o-(alpha-d-glucopyranosyl)-beta-d-glucopyranosyl]oxy}methyl)hexyl 4-o-alpha-d-glucopyranosyl-beta-d-glucopyranoside
CCC(=O)N1CCC[C@@H](C1)N2C(=O)C(=C(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6cccc(F)c6Cl	C6O	6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3s)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CS)C(O)=O)c1O	C6P	n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-l-cysteine
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCc2ccccc2	C6Q	n-{(1s,2s,3r)-1-[(alpha-d-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-6-phenylhexanamide
C[C@@]1(N=C(N)SC[C@@H]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F	C6R	n-[3-[(4s,5r)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
OB1Oc2c(C[C@@H]1NC(=O)C3CCCCC3)cccc2C(O)=O	C6S	(3r)-3-(cyclohexylcarbonylamino)-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)C[P](O)(O)=O)O2)C(=O)NC1=O	C6T	2'-deoxy-5'-o-[(s)-hydroxy{[(r)-hydroxy(phosphonomethyl)phosphoryl]amino}phosphoryl]-3,4-dihydrothymidine
C[C@]1(CCSC(=N1)N)c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F	C6U	n-[3-[(4s)-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carboxamide
CC(F)(F)c1cc(F)ccc1c2sc3cc(O)ccc3c2Oc4ccc(/C=C/C(O)=O)cc4	C6V	lsz102
C[N+](C)(C)CCO[P]([O-])(=O)OCCCc1ccccc1	C6W	3-cyclohexyl-1-propylphosphocholine
CN1C(=O)c2cccc3N(Cc4cccc(c4)C(N)=O)c5ncccc5C=C1c23	C6X	3-((1-methyl-2-oxo-1,2,2a1,5a-tetrahydro-6h-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-6-yl)methyl)benzamide
Sc1ccc(Cc2ccc(Cl)cc2Cl)nn1	C6Z	6-[(2,4-dichlorophenyl)methyl]pyridazine-3-thiol
ONC(=O)CCc1ccccc1NC(=O)c2cccc(c2)C(F)(F)F	C7	n-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoromethyl)benzamide
NC(=O)c1nnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4	C70	2-(4-chlorophenyl)-4-[(3s)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide
CC(N[C@@H](CC1(C)CCCC1)C(=O)NC2(CN)CC[S](=O)(=O)CC2)=N[S](=O)(=O)c3ccccc3	C71	n-[4-(aminomethyl)-1,1-dioxidotetrahydro-2h-thiopyran-4-yl]-3-(1-methylcyclopentyl)-n~2~-[(1e)-n-(phenylsulfonyl)ethanimidoyl]-l-alaninamide
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4	C72	2-(4-chlorophenyl)-4-[(3s)-piperidin-3-ylamino]thieno[3,2-c]pyridine-7-carboxamide
NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccc(Cl)cc3	C73	2-(carbamoylamino)-5-(4-chlorophenyl)-n-[(3s)-piperidin-3-yl]thiophene-3-carboxamide
O=[S+](=O)Oc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23	C74	4-[5-[3-[bis(oxidanylidene)-$l^5-sulfanyl]oxyphenyl]-7h-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CN[S](=O)(=O)c1ccc(cc1)c2oc(cc2)\C=C3/SC(=N)NC3=O	C75	4-{5-[(z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-furyl}-n-methylbenzenesulfonamide
OC[C@H]1O[C@@H](O)[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H]1O	C76	2,2,2-tris(fluoranyl)-n-[(2r,3r,4r,5s,6r)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide
CC1(C)O[C@@H]2[C@@H](Cn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)O[C@H]([C@@H]2O1)n6cnc7c(N)ncnc67	C77	5'-deoxy-2',3'-o-(1-methylethylidene)-5'-(4-{5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentyl}-1h-1,2,3-triazol-1-yl)adenosine
NC(=O)[C@H]1CCCC[C@H]1NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc3ccc(O[P](O)(O)=O)cc3)NC(=O)OCc4cccc(N)c4	C78	[1-[1-(6-carbamoyl-cyclohex-2-enylcarbamoyl)-cyclohexylcarbamoyl]-2-(4-phosphonooxy-phenyl)-ethyl]-carbamic acid 3-aminobenzylester
CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccc(cc2)C(F)(F)F)nc(N3CCC(N)CC3)c1C#N	C79	(2r)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-[4-(trifluoromethyl)phenyl]acetamide
CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)CCl	C7A	n-(4-tert-butylphenyl)-2-chloro-n-[(1r)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]acetamide
Clc1ccc(OCC(=O)N[C@H]2CC[C@@H](CC2)NC(=O)COc3ccc(Cl)cc3)cc1	C7B	2-(4-chloranylphenoxy)-~{n}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide
[O-]C(=O)c1nnsc1Sc2ccc(Cl)cc2	C7C	5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylate
Nc1ncnc2n(cnc12)[C@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H]4O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O[C@@H]5n6cnc7c(N)ncnc67)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H]3O	C7G	[(2~{r},3~{s},4~{s},5~{s})-5-(6-aminopurin-9-yl)-4-[(2~{s},3~{s},4~{s},5~{s})-5-[[[[(2~{r},3~{r},4~{s},5~{s})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate
CN1CCC(CC1)=C2c3ccccc3C=Cc4ccccc24	C7H	4-(dibenzo[1,2-a:2',1'-d][7]annulen-11-ylidene)-1-methyl-piperidine
OCC[C@H](CC(=O)NO)c1ccc(Cl)cc1	C7I	(3r)-3-(4-chlorophenyl)-n,5-dihydroxypentanamide
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OC[C@H](Cl)[C@@H]23)[S](=O)(=O)c4ccc(N)cc4	C7J	(3r,3as,4r,6as)-4-chlorohexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
OC(=O)CCCCCCCCCCCNc1ccc(c2nonc12)[N](=O)=O	C7K	12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoic acid
COCCO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(N)cc4)[C@H]12	C7L	(3r,3as,4r,6ar)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
COc1ccc(cc1)[S](=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)[NH2+]Cc3cc(Cl)ccc3N4NNN=C4	C7M	(2s,3r)-n-[5-chloro-2-(2,3-dihydro-1h-tetrazol-1-yl)benzyl]-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl]amino}-1-phenylbuta n-2-aminium
CN1CCC(CC1)=C2c3ccccc3C=Cc4cc(O)ccc24	C7N	2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol
C[C@@]1(N=C(N)SCC12CC[S](=O)(=O)CC2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F	C7O	n-[3-[(5r)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
N.N.Cl[Pt++].c1ccncc1	C7P	cis-diammine(pyridine)chloroplatinum(ii)
Clc1cc2C[C@H](NC(=O)c3ccccc3CC/C=C/COc1cc2)C(=O)NC4(CC4)C=N	C7Q	(3~{s},14~{e})-19-chloranyl-~{n}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(S)=O)O2	C7R	2'-deoxy-5'-o-thiophosphonocytidine
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(S)=O)O2	C7S	2'-deoxy-5'-o-thiophosphonocytidine
Clc1cc2C[C@H](NC(=O)c3cc(ccc3OC\C=C\COc1cc2)C4CNC4)C(=O)NC5(CC5)C#N	C7T	(3~{s},14~{e})-8-(azetidin-3-yl)-19-chloranyl-~{n}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide
CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OC[C@H](Cl)[C@@H]45	C7U	(3r,3as,4r,6as)-4-chlorohexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
Cc1cnoc1C(=O)Nc2nn(Cc3ccc(cc3)C(F)(F)F)c4ccccc24	C7V	4-methyl-n-(1-{[4-(trifluoromethyl)phenyl]methyl}-1h-indazol-3-yl)-1,2-oxazole-5-carboxamide
CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OC[C@H](OCCC(F)(F)F)[C@@H]45	C7W	(3r,3as,4r,6ar)-4-(3,3,3-trifluoropropoxy)hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
C[C@@]1(N=C(N)SC[C@H]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F	C7X	n-[3-[(4s,5s)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
C[C@H](Nc1nccc(Nc2cc([nH]n2)C3CC3)n1)c4ccc5[nH]ccc5n4	C7Y	n~4~-(5-cyclopropyl-1h-pyrazol-3-yl)-n~2~-[(1s)-1-(1h-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine
CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)\C=C\C=C(C)\C=C\C2=C(C)C[C@H](O)CC2(C)C	C7Z	(1~{s})-3,5,5-trimethyl-4-[(1~{e},3~{e},5~{e},7~{e},9~{e},11~{e},13~{e},15~{e},17~{e})-3,7,12,16-tetramethyl-18-[(4~{s})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
CCCCNC(=O)[C@H](C)C[C@@H](O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c3ccccc13	C80	(2s,4s,5r,7r)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl 1-benzyl-1h-indole-3-carboxylate
C[C@H](F)[C@H]1COC(=O)N1c2ccnc(N[C@@H](C)c3cc(C)c(cn3)c4ccnc(c4)C(F)(F)F)n2	C81	(4r)-4-[(1s)-1-fluoroethyl]-3-[2-({(1s)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one
Clc1ccc(Nc2[nH]nnc2)cc1	C82	~{n}-(4-chlorophenyl)-1~{h}-1,2,3-triazol-5-amine
C[C@H]1SC(=N[C@@](C)([C@H]1F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N	C83	n-[3-[(4r,5r,6r)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
CC(C)[C@H](O)[C@@H](O)C(=O)N[P](O)(=O)O[C@@H]1C[C@H](O)[C@@H](O1)n2cnc3c(N[P](O)(=O)O[C@H]4[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)ncnc23	C84	[(2r,3r,4s,5s,6r)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-n-[9-[(2r,3s,5r)-5-[[[(2r,3s)-4-methyl-2,3-bis(oxidanyl)pentanoyl]amino]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]purin-6-yl]phosphonamidic acid
N[S](=O)(=O)c1ccc(cc1)c2oc(cc2)\C=C3/SC(=N)NC3=O	C85	4-{5-[(z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzenesulfonamide
C[C@]1(C[C@H](SC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F	C86	n-[3-[(4s,6s)-2-azanyl-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2	C87	momelotinib
COc1ccc(cc1C)c2nn(CC3CCNCC3)c4ncnc(N)c24	C88	3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CN1CCN(CC1)C(=O)c2cccc(CN3c4cccc5C(=O)N(C)C(=Cc6cccnc36)c45)c2	C89	1-methyl-6-(3-(4-methylpiperazine-1-carbonyl)benzyl)-1,2a1,5a,6-tetrahydro-2h-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-2-one
O[P](O)(=O)C(Nc1ccc(Cc2ccccc2)cc1)[P](O)(O)=O	C8A	{[(4-benzylphenyl)amino]methylene}bis(phosphonic acid)
CN1[C@@H](Cc2c[nH]c3cccc(c23)[N+]([O-])=O)C(=O)N(C)[C@@](O)(Cc4ccccc4)C1=O	C8B	(3~{r},6~{s})-1,4-dimethyl-6-[(4-nitro-1~{h}-indol-3-yl)methyl]-3-oxidanyl-3-(phenylmethyl)piperazine-2,5-dione
NC1=NC(=CC(=O)N1)CCc2ccc3cc[nH]c3c2	C8C	2-amino-6-[2-(1h-indol-6-yl)ethyl]pyrimidin-4(3h)-one
CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](CCO)B(O)[O-])Oc3nccc4ccccc34	C8D	n-[(cyclopentyloxy)carbonyl]-3-methyl-l-valyl-(4r)-n-{(1r)-3-hydroxy-1-[hydroxy(oxido)boranyl]propyl}-4-(isoquinolin-1-yloxy)-l-prolinamide
CCCCCCCCOCCOCCOCCOCCO	C8E	(hydroxyethyloxy)tri(ethyloxy)octane
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc2ccc(F)cc2	C8F	8-(4-fluorophenyl)-n-{(1s,2s,3r)-1-[(alpha-d-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide
CCC(=O)N1CC(C1)N2CCN(CC2)C(=O)CNc3cc(Cl)c(Cl)cc3O	C8G	1-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}piperazin-1-yl)azetidin-1-yl]propan-1-one
CN1[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc3c[nH]c4cccc(c34)[N+]([O-])=O)C1=O	C8H	(3~{s},6~{s})-1,4-dimethyl-3-[(4-nitro-1~{h}-indol-3-yl)methyl]-6-(phenylmethyl)piperazine-2,5-dione
OCC[C@@H](CC(=O)NO)c1ccc(Cl)cc1	C8I	(3s)-3-(4-chlorophenyl)-n,5-dihydroxypentanamide
N[C@H](CCCN(CCc1cccc(c1)C(N)=O)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O	C8J	(2~{r})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid
Fc1cc(Br)cnc1C(=O)NCc2ccc3OCOc3c2	C8K	~{n}-(1,3-benzodioxol-5-ylmethyl)-5-bromanyl-3-fluoranyl-pyridine-2-carboxamide
O=C1[N@@]2C[N@]3C4C5[N@@](C[N@]6C7C8[N@@](C[N@]9C%10C%11[N@@](C[N@]%12C%13C%14[N@@](C[N@]%15C%16C%17[N@@](C[N@]%18C%19C%20[N@@](C[N@]%21C%22C%23[N@@](C[N@]1C%24C2N%25CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN%22C(=O)N%23CN%24C%25=O)C%21=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O	C8L	cucurbit[8]uril
CN(CCC(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)ncnc23	C8M	3-[{[(2r,3s,4r,5r)-5-(6-amino-8-methyl-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]propanamid e
C[NH+](C)C1=C2SC[C@@H](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O	C8N	[(3~{s})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
NCCNc1ccc(cc1C(O)=O)[N+]([O-])=O	C8O	2-(2-azanylethylamino)-5-nitro-benzoic acid
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc2ccccc2	C8P	n-{(1s,2s,3r)-1-[(alpha-d-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-8-phenyloctanamide
COC1=C2SC[C@H](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O	C8Q	(3~{r})-8-methoxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
Nc1nc2C(=O)[N@]3C=Nc2n1[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@@H]3[C@H](O)[C@@H]5O)[C@@H](O)[C@H]4O	C8R	8-amino-n1-cyclic inosine 5'-diphosphoribose
NC[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C34CC5C[C@](O)(C[C@](O)(C5)C3)C4	C8S	(2s)-2-amino-1-[(1s,3s,5s)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(1r,3r,5s,7s)-3,5-dihydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-one
COC(=O)C1=C(C)NC(=C([C@H]1c2ccccc2C(F)(F)F)[N](=O)=O)C	C8U	methyl (4~{s})-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NNC(=O)[C@@H]2CCCNC2	C8V	(2s,5r)-1-formyl-n'-[(3r)-piperidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide
COc1ccc(cc1OCCCC(O)=O)c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23	C8W	4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid
OCCOC(=O)c1ccc(cc1)C(=O)OCCO	C8X	bis(2-hydroxyethyl) benzene-1,4-dicarboxylate
O[S](=O)(=O)ON[C@@H]1CC[C@@H](C#N)N(C1)C=O	C8Y	(2s,5r)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile
C1C[C@@H](N(C1)c2ccnc3[nH]ccc23)c4ccccc4	C8Z	4-[(2~{r})-2-phenylpyrrolidin-1-yl]-1~{h}-pyrrolo[2,3-b]pyridine
C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO	C90	n-{(1s,2r)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide
O=C(Cn1c2ccccc2nc1c3ccccn3)Nc4ccc5ccccc5c4	C91	n-(naphthalen-2-yl)-2-[2-(pyridin-2-yl)-1h-benzimidazol-1-yl]acetamide
Cc1ccc(cc1C(=O)Nc2ccc(N)nc2)C(=O)NCCC3CCCC3	C92	n'-(6-aminopyridin-3-yl)-n-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide
OC1CCN(CC1)c2cccc(C(O)=O)c2C(O)=O	C93	3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid
N[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2oc(cc2)\C=C3/SC(=N)NC3=O	C94	4-{5-[(z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}-2-(trifluoromethyl)benzenesulfonamide
OC(=O)c1ccc(cc1)c2oc(cc2)\C=C3/SC(=N)NC3=O	C95	4-{5-[(z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzoic acid
CC(/c1oc(cc1)c2ccc(cc2)[S](N)(=O)=O)=C3/SC(=N)NC3=O	C96	4-{5-[(1z)-1-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)ethyl]-2-furyl}benzenesulfonamide
NCC(=O)N(CCc1ccc(cc1)[S](N)(=O)=O)Cc2occc2	C97	n-[(furan-2-yl)methyl]-n-[2-(4-sulfamoylphenyl)ethyl]glycinamide
OC(=O)c1cccc(NC(=O)CC(=O)NCCCNCc2ccc(c(Cl)c2)c3ccccc3)c1	C98	3-[[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoyl]amino]benzoic acid
C[C@@H](O)[C@H](N)[C@@]1(O)NC(=O)C(=O)N1CC(O)=O	C99	{(2r)-2-[(1s,2r)-1-amino-2-hydroxypropyl]-2-hydroxy-4,5-dioxoimidazolidin-1-yl}acetic acid
CN1CCN(CC1)c2cc3N(Cc4ccc(cc4)[S](C)(=O)=O)C=C(C(=O)OCc5ccc(Cl)cc5)C(=O)c3cc2F	C9A	4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4-(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate
C1CN([C@H](CO1)c2ccccc2)c3ccnc4n[nH]cc34	C9B	(3~{s})-3-phenyl-4-(2~{h}-pyrazolo[3,4-b]pyridin-4-yl)morpholine
OCCOC(=O)c1ccc(cc1)C(O)=O	C9C	4-(2-hydroxyethyloxycarbonyl)benzoic acid
O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NNC(=O)[C@@H]2CCNC2	C9D	(2s,5r)-1-formyl-n'-[(3r)-pyrrolidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide
CCOC(=O)c1ccnc2[nH]ccc12	C9E	ethyl 1h-pyrrolo[2,3-b]pyridine-4-carboxylate
COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O	C9F	diltiazem
CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)cc4	C9G	2-[1-(4-hydroxyphenyl)-1h-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7h)-one
CCCCCSc1[nH]ncn1	C9H	5-(pentylsulfanyl)-1h-1,2,4-triazole
CC[C@H](NC(=O)[C@H]1CN(C(=O)O1)c2ccc(nc2)C(N)=N)c3cccc4ccccc34	C9I	(5~{r})-3-(6-carbamimidoylpyridin-3-yl)-~{n}-[(1~{s})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide
CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)c(F)c4	C9J	2-[1-(3-fluoro-4-hydroxyphenyl)-1h-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7h)-one
C[C@H](N)CNCCO	C9K	2-[[(2~{s})-2-azanylpropyl]amino]ethanol
CCc1c(NC)nc(N)nc1N2CCCCC2	C9L	5-ethyl-n4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
COC/C=C/c1ccc(O)c(OC)c1	C9M	2-methoxy-4-[(1e)-3-methoxyprop-1-en-1-yl]phenol
C[C@H](N)CN(C)CCO	C9N	2-[[(2~{s})-2-azanylpropyl]-methyl-amino]ethanol
COc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc(Br)c5)c4F	C9O	~{n}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{h}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]-3-bromanyl-benzenesulfonamide
OB(O)c1ccc(C(O)=O)c(N[S](=O)(=O)c2scc(c2)[S](=O)(=O)c3ccccc3)c1	C9P	4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid
CCNC(=O)c1[nH]c2nccc(c3cccc(Cl)c3)c2c1	C9Q	4-(3-chlorophenyl)-~{n}-ethyl-1~{h}-pyrrolo[2,3-b]pyridine-2-carboxamide
COc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc6ccccc56)c4F	C9R	~{n}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{h}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]naphthalene-1-sulfonamide
CCCCCC[C@@H](C)C(O)=O	C9T	(2~{r})-2-methyloctanoic acid
CCn1cc(c2ccnc(Nc3ccc(cc3)N4CCNCC4)n2)c(n1)c5cccnc5	C9U	4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{n}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](COC(C)=O)OC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCC1=C2C(=CC(=[N+]2[B-](F)(F)n3c(C)cc(C)c13)C)C)OC(=O)CCCCCCC/C=C/CCCCCCCC	C9V	[(2r,5r,11r,14s,24e)-14-[(acetyloxy)methyl]-8-{[5-(3,5-dimethyl-1h-pyrrol-2-yl-kappan)-5-(3,5-dimethyl-2h-pyrrol-2-ylidene-kappan)pentanoyl]oxy}-5,11-dihydroxy-2-{[(9e)-octadec-9-enoyl]oxy}-5,11,16-trioxo-4,6,10,12,15-pentaoxa-5lambda~5~,11lambda~5~-diphosphatritriacont-24-en-1-yl (9e)-octadec-9-enoatato](difluoro)boron
Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[C@@H]3COc4cc(F)c(C)cc4[C@@H]3O	C9W	4-(3-cyano-3-methylazetidine-1-carbonyl)-n-[(3r,4s)-7-fluoro-4-hydroxy-6-methyl-3,4-dihydro-2h-1-benzopyran-3-yl]-5-methyl-1h-pyrrole-2-sulfonamide
CC1=C([C@@H](c2cccc(c2)[N+]([O-])=O)C(=C(C)N1)[P]3(=O)OCC(C)(C)CO3)C(=O)OCCN(Cc4ccccc4)c5ccccc5	C9X	2-[phenyl-(phenylmethyl)amino]ethyl (4~{r})-5-(5,5-dimethyl-2-oxidanylidene-1,3,2$l^{5}-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
OC(=O)CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)c(F)c4	C9Y	{2-[1-(3-fluoro-4-hydroxyphenyl)-1h-1,2,3-triazol-4-yl]-8-oxo-1,7-naphthyridin-7(8h)-yl}acetic acid
COc1ccc(cc1)c2cc(n3C[C@H]4[C@H](O)[C@H](O)CN4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C	C9Z	(9~{s},10~{s},11~{r})-~{n}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide
[Ca++]	CA	calcium ion
NC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	CA0	5'-o-[(s)-(carbamoyloxy)(hydroxy)phosphoryl]adenosine
CCOC(=O)CC	CA1	ethyl propionate
O[C@@H]1C[C@@](O)(C[C@H](CCCOc2ccccc2)[C@H]1O)C(O)=O	CA2	(1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCCCCC(=O)NCCc4c[nH]c5ccccc45	CA3	coa-s-trimethylene-acetyl-tryptamine
CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O	CA4	cyproterone acetate
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5ccc(Br)cc45	CA5	coa-s-acetyl 5-bromotryptamine
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCCC[S](C)(=O)=O	CA6	[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3r)-2,2-dimethyl-4-[[3-(4-methylsulfonylbutylamino)-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	CA7	7-cyclohexylheptyl 4-o-alpha-d-glucopyranosyl-beta-d-glucopyranoside
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCCC[S](=O)(=O)c4ccccc4	CA8	[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3r)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[4-(phenylsulfonyl)butylamino]propyl]amino]butyl] hydrogen phosphate
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2C(=CCC[C@]12C)C#CC3=C[C@@H](O)[C@@H](C)[C@H](O)C3	CA9	(1r,2s,3r)-5-[2-[(1r,3as,7ar)-1-[(2r)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-2-methyl-cyclohex-4-ene-1,3-diol
CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	CAA	acetoacetyl-coenzyme a
N[C@@H](CC(O)(O)C=O)C(O)=O	CAB	4,4-dihydroxy-5-oxo-l-norvaline
C[As](C)([O-])=O	CAC	cacodylate ion
C[As](C)(O)=O	CAD	cacodylic acid
CC12CCC(CC1)C2(C)C	CAE	camphane
C[As](C)(=O)SC[C@H](N)C(O)=O	CAF	s-dimethylarsinoyl-cysteine
C[C@@H](O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N)c4ccccc4[N+]([O-])=O	CAG	guanosine 5'-triphosphate p3-[1-(2-nitrophenyl)ethyl ester]
CC1(C)[C@H]2CC(=O)[C@]1(C)C[C@H]2O	CAH	5-exo-hydroxycamphor
CO[C@H]1[C@@H](CC(=O)O[C@H](C)C[C@@H]2O[C@H]2/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O4)[C@@H]([C@H]3O)N(C)C)OC(C)=O	CAI	carbomycin a
CCOC(=O)CCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	CAJ	ethyl 5-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]pentanoate
O[C@@H]1C[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O	CAK	[(1r,2r,3s,4s,5r)-2,3,4,5-tetrahydroxycyclohexyl]methyl dihydrogen phosphate
CC(C)C[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(O)=O	CAL	5-amino-6-cyclohexyl-4-hydroxy-2-isobutyl-hexanoic acid
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2	CAM	camphor
NOCC[C@H](N)C(O)=O	CAN	canaline
CC(C)(CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSO	CAO	oxidized coenzyme a
O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@](O)(CO[P](O)(O)=O)C(O)=O	CAP	2-carboxyarabinitol-1,5-diphosphate
Oc1ccccc1O	CAQ	catechol
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2O	CAR	cytosine arabinose-5'-phosphate
C[As](C)SC[C@H](N)C(O)=O	CAS	s-(dimethylarsenic)cysteine
CCCCCCCCCCCC[N+](C)(C)C	CAT	dodecane-trimethylamine
CC(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12	CAU	(2s)-1-(9h-carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol
CC(C)[C@H]([C@@H](O)[C@H](O)[C@@H](N)CC1CCCCC1)C(O)=O	CAV	5-amino-6-cyclohexyl-3,4-dihydroxy-2-isopropyl-hexanoic acid
OC[C@H]1O[C@@H](NC(=O)NC(=O)c2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O	CAW	n-[[(2r,3r,4s,5s,6r)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]naphthalene-1-carboxamide
C[C@@H]1C(=O)C[C@@H](CC(O)O)C1(C)C	CAX	(2s,4s)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentanone
N[C@@H](CSCC(O)=O)C(O)=O	CAY	carboxymethylenecysteine
CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@H]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2)C(O)=O	CAZ	acylated ceftazidime
Br\C=C/Br	CB0	cis-dibromoethene
NC(=O)c1cc(N2CC2)c(cc1[N+]([O-])=O)[N+]([O-])=O	CB1	5-(aziridin-1-yl)-2,4-dinitrobenzamide
NC1=NC(=O)N(C=C1Br)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2O	CB2	phosphoric acid mono-[5-(4-amino-5-bromo-2-oxo-2h-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl] ester
NC1=NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2N1	CB3	10-propargyl-5,8-dideazafolic acid
CC(C)(O\N=C(/C(=O)NCB(O)O)c1csc(N)n1)C(O)=O	CB4	pinacol[[2-amino-alpha-(1-carboxy-1-methylethoxyimino)-4-thiazoleacetyl]amino]methaneboronate
[Co]|1|2|3|4|5|6|7|8([BH]9%10[BH]%11%12|1[BH]9%13[BH]%11%14%15[BH]%16|2%12[CH]%17%18|3[CH]%19|4%10[BH-]%20[BH]%17%19%21[BH]%14%16%18[BH+]%13%15%20%21)[BH]%22%23[BH]%24%25|5[BH]%26%27|6[CH]%28%29|7[CH]%30|8%22[BH]%31%32[BH]%23%24%33[BH]%25%26%34[BH]%27%28%35[BH]%29%30%31[BH]%32%33%34%35	CB5	cobalt bis(1,2-dicarbollide)
Cc1ccc2sc(COC3=C[C@](O)(C[C@@H](O)[C@@H]3O)C(O)=O)cc2c1	CB6	(1r,4s,5r)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid
O[C@@H]1C[C@](O)(C(O)=O)C(=C(OCc2ccc3sccc3c2)[C@H]1O)Cc4ccc5sccc5c4	CB7	(1r,4s,5r)-3-(benzo[b]thiophen-5-yl)methoxy-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate
O[C@@H]1C[C@](O)(C(O)=O)C(=C(OCc2sc3ccccc3c2)[C@H]1O)Cc4sccc4	CB8	(1r,4s,5r)-3-(benzo[b]thiophen-2-yl)methoxy-1,4,5-trihydroxy-2-(thien-2-yl)methylcyclohex-2-en-1-carboxylate
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@@H](C(O)=O)c2ccccc2)C=O	CB9	(2r,4s)-2-[(1r)-1-{[(2s)-2-carboxy-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@](O)([C@@H](O)C(O)=O)C(O)=O)c1O	CBA	n-pyridoxyl-2,3-dihydroxyaspartic acid-5-monophosphate
NC(=N)c1cccc(COC(=O)c2cc3ccccc3n2Cc4cccc(c4)C(N)=N)c1	CBB	1-(3-carbamimidoyl-benzyl)-1h-indole-2-carboxylic acid 3-carbamimidoyl-benzylester
FC(F)(F)c1ccccc1[S](=O)(=O)NNC(=O)c2oc3ccc(Cl)cc3c2	CBC	n'-(5-chlorobenzofuran-2-carbonyl)-2-(trifluoromethyl)benzenesulfonohydrazide
Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4[S](O)(=O)=O)n3)c(c2)[S](O)(=O)=O)c5C(=O)c6ccccc6C(=O)c15)[S](O)(=O)=O	CBD	cibacron blue
CC1=C(SCCO1)C(=O)Nc2ccccc2	CBE	2-methyl-n-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
NC(=O)[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	CBF	(2r,3r,4s,5s,6r)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CCC=O	CBG	propanal
N[C@@H](CCSCCCCC(O)=O)C(O)=O	CBH	s-(d-carboxybutyl)-l-homocysteine
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	CBI	cellobiose
OC(=O)c1c(CN2C(=O)C(=O)c3cc(Br)ccc23)ccc4OCCOc14	CBJ	6-[(5-bromo-2,3-dioxo-2,3-dihydro-1h-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	CBK	4-o-beta-d-glucopyranosyl-alpha-d-glucopyranose
OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl	CBL	chlorambucil
CC(O)=O	CBM	carboxymethyl group
CO[C@@H]1[C@@H](OC(=O)c2[nH]c(C)cc2)[C@@H](O)[C@H](Oc3ccc4C(=C(NC(=O)c5ccc(O)c(CC=C(C)C)c5)C(=O)Oc4c3Cl)O)OC1(C)C	CBN	clorobiocin
CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)OC(=O)CCC(O)=O	CBO	carbenoxolone
ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2	CBP	2-{4-[4-(4-chloro-phenoxy)-benzenesulfonyl]-tetrahydro-pyran-4-yl}-n-hydroxy-acetamide
O[P](O)(=O)C(Nc1ccc(Cl)cn1)[P](O)(O)=O	CBQ	[(5-chloro-pyridin-2-ylamino)-phosphono-methyl]-phosphonic acid
NC1=NC(=O)N(C=C1Br)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	CBR	5-bromo-2'-deoxy-cytidine-5'-monophosphate
Clc1ccc(CN(Cc2ccc(Cl)cc2)c3n[nH]nn3)cc1	CBT	n,n-bis(4-chlorobenzyl)-1h-1,2,3,4-tetraazol-5-amine
O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	CBU	(1r,2r,3s,4s,5s,6s)-cyclohexane-1,2,3,4,5,6-hexol
NC1=NC(=O)N(C=C1Br)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	CBV	5-bromocytidine 5'-(dihydrogen phosphate)
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O	CBW	(3beta,5beta,14beta)-3-hydroxy-11-oxoolean-12-en-29-oic acid
OC=O	CBX	carboxy group
[Co++].C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N-]C1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O	CBY	cob(ii)inamide
O=COCc1ccccc1	CBZ	carbobenzoxy group
C[C@H](NC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)[P](O)(O)=O)NC(C)=O)c2ccc(OCC3CCCCC3)c(c2)C(N)=O	CC0	(4-{2-acetylamino-2-[1-(3-carbamoyl-4-cyclohexylmethoxy-phenyl)-ethylcarbamoyl}-ethyl}-2-phosphono-phenoxy)-acetic acid
CC(=O)N[C@@H](Cc1ccc(c(c1)[P](O)(O)=O)[P](O)(O)=O)C(=O)N[C@H]2CCCCc3cc(OCC4CCCCC4)c(cc23)C(N)=O	CC1	{4-[2-acetylamino-2-(3-carbamoyl-2-cyclohexylmethoxy-6,7,8,9-tetrahydro-5h-benzocyclohepten-5ylcarbamoyl)-ethyl]-2-phosphono-phenyl}-phosphonic acid
Cc1cc2OC(=O)C(=C(O)c2cc1C)Cc3cccc4ccccc34	CC2	4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)-2h-chromen-2-one
FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1	CC3	n-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide
OC(=O)C(=C)C[SeH]	CC4	2-(selanylmethyl)prop-2-enoic acid
Nc1ncnc2n(cnc12)[C@@H]3OC[C@@H](O)[C@H]3O	CC5	beta-d-erythrofuranosyl-adenosine
Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccccc3O)O	CC6	3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4h-1-benzopyran-4-one
NC1=NC(=O)N(C=C1)[C@@H]2O[C@@H]3CO[P@@](O)(=O)O[C@H]3[C@H]2O	CC7	4-amino-1-[(2s,4ar,6r,7r,7as)-2,7-dihydroxy-2-oxidotetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2(1h)-one
C[C@H](CS)C(O)=O	CC8	(2s)-2-methyl-3-sulfanylpropanoic acid
COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O	CC9	curcumin
COC(=O)[C@@H]1[C@@H](C[C@H]2CC[C@@H]1[NH+]2C)OC(=O)c3ccccc3	CCA	2-benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-3-carboxylic acid methyl ester
O=CN(C1CCCC1)C2CCC2	CCB	cyclobutyl(cyclopentyl)formamide
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@H]3O[P@@](O)(=O)O[C@@H]23	CCC	cytidine-5'-phosphate-2',3'-cyclic phosphate
C[C@@H](O)CCC[N+](C)(C)C	CCD	(4r)-4-hydroxy-n,n,n-trimethylpentan-1-aminium
C[N+](C)(C)CCOC(N)=O	CCE	2-[(aminocarbonyl)oxy]-n,n,n-trimethylethanaminium
CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N@]5C(=CC6=NC(=Cc4c(C)c3C=C)C(=C6C)C=O)C(=C(CCC(O)=O)C5=C2)C	CCH	[7-ethenyl-12-formyl-3,8,13,17-tertramethyl-21h,23h-porphine-2,18-dipropanoato(2)-n21,n22,n23,n24]iron
CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@@H](O)[C@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H](C)O[C@H]2OC	CCI	calicheamicin gamma-1-oligosaccharide
N[C@H](CSCC(O)=O)C(O)=O	CCJ	carboxymthylated d-cysteine
CC(C)Nc1ccc2cnn(c3cncc(n3)n4ccc(CC(O)=O)c4)c2c1	CCK	[1-(6-{6-[(1-methylethyl)amino]-1h-indazol-1-yl}pyrazin-2-yl)-1h-pyrrol-3-yl]acetic acid
N[C@H](CCCCNC(=O)OC1CCCC1)C(O)=O	CCL	n~6~-[(cyclopentyloxy)carbonyl]-d-lysine
CC1(CCCC1)C(O)=O	CCM	1-methyl-1-carboxy-cyclopentane
CC#N	CCN	acetonitrile
OC(=O)CSc1onc(n1)c2cccc(Cl)c2	CCO	carboxymethylthio-3-(3-chlorophenyl)-1,2,4-oxadiazol
CCCC[P](O)(O)=O	CCP	butylphosphonate
CC(C)(CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C	CCQ	l-carnitinyl-coa inner salt
COc1cc(C)c(c(C)c1C)[S](=O)(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3	CCR	[n-[n-(4-methoxy-2,3,6-trimethylphenylsulfonyl)-l-aspartyl]-d-(4-amidino-phenylalanyl)]-piperidine
N[C@@H](CSCC(O)=O)C(O)=O	CCS	carboxymethylated cysteine
Cc1ccccc1[S](=O)(=O)Nc2cc(sc2C(O)=O)c3ccc(cc3)C#N	CCT	5-(4-cyanophenyl)-3-{[(2-methylphenyl)sulfonyl]amino}thiophene-2-carboxylic acid
OC(=O)/C=C\C=C/C(O)=O	CCU	(2z,4z)-hexa-2,4-dienedioic acid
CC1=C(CC(CO)CO)NC(=O)NC1=O	CCV	6-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methyl-2,4(1h,3h)-pyrimidinedione
C[S](=O)(=O)CC(N)=NCCC[C@H](N)C(O)=O	CCW	(s)-2-amino-5-(2-(methylsulfonyl)acetimidamido)pentanoic acid
O=C(NC1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1)c4cccc5c(c[nH]c45)C#N	CCX	3-cyano-n-{1-[4-(5-cyano-1h-indol-3-yl)butyl]piperidin-4-yl}-1h-indole-7-carboxamide
N[C@@H](CS)[C@H]1N[C@@H](Cc2ccc(O)cc2)C(=O)N1CC(O)=O	CCY	2-(1-amino-2-mercapto-ethyl)-5-(4-hydroxy-benzyl)-3-(ethanoyl)-3,5-dihydro-imidazol-4-one
NC(=N)c1ccc(C[P](O)(=O)Oc2ccccc2)cc1	CCZ	phenyl (4-carbamimidoylbenzyl)phosphonate
[Cd++]	CD	cadmium ion
CCCCCc1cc(O)c([C@@H]2C[C@@H](C)CC[C@H]2C(C)=C)c(O)c1	CD0	2-[(1r,2r,5s)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol
O|[Cd++]	CD1	cadmium ion, 1 water coordinated
NCCn1nc(cc1C(O)=O)c2ccnc(c2)c3cnc4ccccc4c3	CD2	1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1h-pyrazole-5-carboxylic acid
O|[Cd++](|O)|O	CD3	cadmium ion, 3 waters coordinated
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OC[C@H](O)CO[P@](O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC	CD4	(2r,5r,11r,14r)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl tetradecanoate
O|[Cd++](|O)(|O)(|O)|O	CD5	cadmium ion, 5 waters coordinated
OC(=O)C1=N[C@H](SCC1=C)[C@H](NC(=O)Cc2ccccc2)C=O	CD6	(2r)-5-methylidene-2-{(1r)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
O[S](=O)(=O)ON1CC[C@H](C1)C(=O)NNC(=O)[C@@H]2CCC(=N)CN2C=O	CD7	(2s,5z)-1-formyl-5-imino-n'-[(3r)-1-(sulfooxy)pyrrolidine-3-carbonyl]piperidine-2-carbohydrazide
CO[C@@](NC(=O)c1ccccc1)(C=O)[C@H]2SCC(=C)C(=N2)C(O)=O	CD8	(2r)-2-[(1s)-1-(benzoylamino)-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
OC(=O)c1c(CN2C(=O)Cc3ccc(Cl)cc23)ccc4OCOc14	CD9	5-[(6-chloro-2-oxo-2,3-dihydro-1h-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid
CC1=CN=C(NCC(F)(F)c2ccccn2)C(=O)N1CC(=O)NCc3ncccc3F	CDA	2-(6-chloro-3-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-2-oxo-1(2h)-pyrazinyl)-n-[(2-fluoro-6-pyridinyl)methyl]acetamide
CC1=C[NH+]=C(NCC(F)(F)c2cccc[nH+]2)C(=O)N1CC(=O)NCc3nccc(C)c3F	CDB	2-(6-chloro-3-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-2-oxo-1(2h)-pyrazinyl)-n-[(2-fluoro-3-methyl-6-pyridinyl)methyl]acetamide
C[N+](C)(C)CCO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N	CDC	[2-cytidylate-o'-phosphonyloxyl]-ethyl-trimethyl-ammonium
[O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(CC(=O)NCc3ccccc3F)C2=O	CDD	2-(6-chloro-3-{[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]amino}-2-oxo-1(2h)-pyrazinyl)-n-[(2-fluorophenyl)methyl]acetamide
CC(C)[C@@H](C)N	CDE	1,2-dimethyl-propylamine
NC1=NC(=O)N(C=C1)[C@H]2O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]2O	CDF	4-amino-1-{5-o-[(r)-hydroxy(phosphonooxy)phosphoryl]-alpha-d-arabinofuranosyl}pyrimidin-2(1h)-one
CO[C@@H]1O[C@@H]2CO[C@](C)(O[C@@H]2[C@H](O)[C@H]1O)C(O)=O	CDG	methyl 4,6-o-[(1r)-1-carboxyethylidene]-beta-d-galactopyranoside
CC(=C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCCC(N)C(O)=O)C(O)=O	CDH	d-(l-a-aminoadipoyl)-l-cysteinyl-d-isodehydrovaline
C[C@@]1(CO)O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O	CDI	2c-methyl-d-erythritol 2,4-cyclodiphosphate
Nc1cccc2C(=O)NC(=Cc12)c3ccc(Cl)cc3	CDJ	5-amino-3-(4-chlorophenyl)isoquinolin-1(2h)-one
COCCN[S](=O)(=O)c1ccc(Nc2nccc(n2)C3=C(C)N(C)C(=O)S3)cc1	CDK	4-[4-(3,4-dimethyl-2-oxo-2,3-dihydro-thiazol-5-yl)-pyrimidin-2-ylamino]-n-(2-methoxy-ethyl)-benzenesulfonamide
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OC[C@@H](O)CO[P]([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	CDL	cardiolipin
C[C@](O)(CO)[C@H](O)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N	CDM	4-diphosphocytidyl-2-c-methyl-d-erythritol
CCCCCCCCCCCCCC[C@H](O)O[C@H](CO[C@H](O)CCCCC)CO[P@](O)(=O)OC[C@H](O)CO[P@](O)(=O)OC[C@@H](CO[C@H](O)CCCCCCCCCCCC)O[C@H](O)CCCCCCCCCCCCCC	CDN	cardiolipin
NC(=N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cn1	CDO	2-((r)-1-((s)-2-(n-(6-carbamimidoylpyridin-3-yl)methylcarbamoyl)-2h-pyrrol-1(5h)-yl)-3-cyclohexyl-1-oxopropan-2-ylamino)acetic acid
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O	CDP	cytidine-5'-diphosphate
OC(=O)c1c(CN2C(=O)Cc3cc(Cl)ccc23)ccc4OCCOc14	CDQ	6-[(5-chloro-2-oxo-2,3-dihydro-1h-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
C[C@H]1O[C@@H](O)CC[C@@H]1O	CDR	(2r,5s,6r)-6-methyltetrahydro-2h-pyran-2,5-diol
CO\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)\C=C/c2scnc2C)C(O)=O)c3csc(N)n3	CDS	(2r)-2-[(1r)-1-{[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-[(z)-2-(4-methyl-1,3-thiazol-5-yl)vinyl]-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
CSCC[C@@H](NC(N)=O)C(O)=O	CDT	4-methylsulfanyl-2-ureido-butyric acid
CCCCCCCCCCNC(=O)NC1CCCCC1	CDU	n-cyclohexyl-n'-decylurea
CC(C)[C@@H](NC(N)=O)C(O)=O	CDV	3-methyl-2-ureido-butyric acid
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2[C@@H]3C=CN3C2=O	CDW	(4r)-3-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-1,3-diazabicyclo[2.2.0]hex-5-en-2-one
C[C@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2	CDX	(s)-4,4'-(1-methyl-1,2-ethanediyl)bis-2,6-piperazinedione
Nc1nc(Cl)nc2n(cnc12)[C@H]3CC[C@@H](CO)O3	CDY	2-chlorodideoxyadenosine
CC(C)C(=O)C1=C(O)C(=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O)CC=C(C)C	CDZ	3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
[Ce+3]	CE	cerium (iii) ion
CON[C@H]([C@H]1CSC(=N1)N)C(=O)N[C@@H]([C@@H]2NC(=C(C)CS2)C(O)=O)C(=O)OC[C@H](N)C(O)=O	CE0	(2r)-2-[(1r)-2-[(2s)-2-amino-2-carboxyethoxy]-1-{[(2r)-2-[(4s)-2-amino-4,5-dihydro-1,3-thiazol-4-yl]-2-(methoxyamino)acetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO	CE1	o-dodecanyl octaethylene glycol
CC(C)(C)c1onc([O-])c1C[C@H]([NH3+])C([O-])=O	CE2	3-(5-tert-butyl-3-oxidoisoxazol-4-yl)-l-alaninate
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(C)=O)c3csc(N)n3	CE3	(6r,7r)-3-(acetyloxymethyl)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicy clo[4.2.0]oct-2-ene-2-carboxylic acid
CO\N=C(/C(=O)N[C@@H]([C@H]1SCC(=C)C(=N1)C(O)=O)C(O)=O)c2csc(N)n2	CE4	(2r)-2-[(r)-{[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O)O[C@@H]5CO)[C@H](O)[C@@H](O)[C@@H]1O	CE5	cellopentaose
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O)O[C@@H]6CO)[C@H](O)[C@@H](O)[C@@H]1O	CE6	cellohexaose
N[C@@H](CC(N)=O)C(O)(O)O	CE7	(3s)-3-amino-4,4,4-trihydroxybutanamide
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@@H]7CO)O[C@H]8[C@H](O)[C@@H](O)[C@H](O)O[C@@H]8CO)[C@H](O)[C@@H](O)[C@@H]1O	CE8	cellooctaose
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	CE9	dodecyl nona ethylene glycol ether
N[C@@H](CSO)C(O)=O	CEA	s-hydroxy-cysteine
CCNc1nc(Cl)nc(N[C@@](C)(CC)C#N)n1	CEB	2-chloro-4-ethylamino-6-(s(-)-2'-cyano-4-butylamino)-1,3,5-triazine
ClCCNC=O	CEC	chloroethylcarbamoyl group
CC1=C(N[C@H](SC1)[C@H](NC(=O)Cc2sccc2)C=O)C(O)=O	CED	5-methyl-2-[2-oxo-1-(2-thiophen-2-yl-acetylamino)-ethyl]-3,6-dihydro-2h-[1,3]thiazine-4-carboxylic acid
ClCCc1ccccc1	CEE	(2-chloroethyl)benzene
CO\N=C(/C(=O)N[C@H](C=O)[C@H]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2	CEF	cefotaxime, c3' cleaved, open, bound form
C[C@@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O1)C(O)=O	CEG	4,6-o-[(1s)-1-carboxyethylidene]-beta-d-glucopyranose
C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC1=C(N[C@H](SC1)[C@H](NC(=O)Cc2ccccc2)C(O)=O)C(O)=O)NC(=O)CC[C@@H](NC(C)=O)C(O)=O)C(O)=O	CEH	5-{3-(s)-(4-(r)-acetylamino-4-carboxy-butyrylamino)-3-[1-(r)-(1-(r)-carboxy-ethylcarbamoyl)-ethylcarbamoyl]-propyl}-2-( carboxy-phenylacetylamino-methyl)-3,6-dihydro-2h-[1,3]thiazine-4-carboxylic acid
Oc1ccc(CC(=O)Nc2ncc(nc2Cc3ccccc3)c4ccc(O)cc4)cc1	CEI	n-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(4-hydroxyphenyl)acetamide
O=C1CCC(=O)C1	CEJ	cyclopentane-1,3-dione
COc1cc(O)c2c(OC3=CC(=C(C(C)=O)C(=O)[C@@]23C)O)c1C(=O)NCc4cccc5ccccc45	CEK	(9as)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-n-(1-naphthylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)(F)F	CEL	4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl]benzenesulfonamide
O[C@@H](CC=O)[C@@H](N\C=C/C=O)C(O)=O	CEM	n-(1-carboxy-2-hydroxy-4-oxo-butyl)-n-(3-oxo-cispropenyl)amine
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCCC(O)=O)C2=O)C(O)=O	CEN	7beta-(4carboxybutanamido) cephalosporanic acid
OC(=O)C1=N[C@H](SCC1=C)[C@H](NC(=O)Cc2sccc2)C=O	CEO	5-methylene-2-[2-oxo-1-(2-thiophen-2-yl-acetylamino)-ethyl]-5,6-dihydro-2h-[1,3]thiazine-4-carboxylic acid
COC(=O)CC1=C(N[C@H](SC1)[C@H](NC(=O)Cc2sccc2)C=O)C(O)=O	CEP	cephalothin group
CC[Si](C)(C)C	CEQ	ethyl-trimethyl-silane
C/C=C/C/C=C/CCC(=O)[C@@H](O)CC(N)=O	CER	(2s, 3r)-3-hydroxy-4-oxo-7,10-trans,trans-dodecadienamide
CO\N=C(C(=O)N[C@@H]([C@@H]1NC(=C(C)CS1)C(O)=O)C(O)=O)\c2occc2	CES	2-[carboxy-(2-furan-2-yl-2-methoxyimino-acetylamino)-methyl]-5-methyl-3,6-dihydro-2h-[1,3]thiazine-4-carboxylic acid
CCNc1nc(Cl)nc(N[C@](C)(CC)C#N)n1	CET	2-chloro-4-ethylamino-6-(r(+)-2'-cyano-4-butylamino)-1,3,5-triazine
CNc1cc(nc(N)n1)N2CCN(C)CC2	CEU	n4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
CCOC(=O)CC[C@@H](N)C[C@@H]1CCNC1=O	CEV	ethyl (4r)-4-amino-5-[(3s)-2-oxopyrrolidin-3-yl]pentanoate
CO/N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(C)CS1)C(O)=O)C2=CS[C@H](N)N2	CEW	(2r)-2-[(1r)-1-({[(2r)-2-amino-2,3-dihydro-1,3-thiazol-4-yl](methoxyimino)acetyl}amino)-2-oxoethyl]-5-methyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)[C@H](O)[C@@H](O)[C@@H]1O	CEX	alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranose
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]6CO)[C@H](O)[C@@H](O)[C@@H]1O	CEY	alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranose
OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O	CEZ	4-o-beta-d-glucopyranosyl-d-gluconic acid
[Cf+3]	CF	californium ion
CF	CF0	fluoromethane
COc1ccc(Nc2cc(ccc2Cl)C(F)(F)F)c(c1)C(O)=O	CF1	2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-5-methoxybenzoic acid
Cc1cc2N=C3C(=O)NC(=O)N=C3N(CCNC(=O)OC[C@H]4O[C@H](C[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)c2cc1C	CF2	2'-deoxy-5'-o-{[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2h)-yl)ethyl]carbamoyl}guanosine
FC(F)(F)C(=O)CCCCCCC(=O)Nc1ccccc1	CF3	9,9,9-trifluoro-8-oxo-n-phenylnonanamide
Cc1cc2N=C3C(=O)NC(=O)N=C3N(CCCCNC(O)=O)c2cc1C	CF4	[4-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2h)-yl)butyl]carbamic acid
O[C@@H]1CNC=Nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	CF5	coformycin 5'-phosphate
Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)N=C(c8ccc(Cl)cc8)c2c1C	CF6	n,n'-(decane-1,10-diyl)bis{2-[(6s)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide}
CC(C)N1C(=O)N(CC2CC2)C(=O)c3cc(NC(=O)N4CCO[C@H](C4)C(=O)Nc5ccc(C#N)c(Cl)c5)ccc13	CF7	(2r)-n~2~-(3-chloro-4-cyanophenyl)-n~4~-[3-(cyclopropylmethyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl]morpholine-2,4-dicarboxamide
OC(=O)/C(S)=C/c1ccccc1Cc2ccc3ccccc3c2	CF8	(~{z})-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanyl-prop-2-enoic acid
[O-][N+](=O)c1ccc(cc1)C(=O)Oc2ccc3OC(=O)c4cccc2c34	CF9	2-oxo-2h-naphtho[1,8-bc]furan-6-yl 4-nitrobenzoate
OC(=O)COc1ccc(Cl)cc1Cl	CFA	(2,4-dichlorophenoxy)acetic acid
Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F	CFB	2-chloro-9-(2-deoxy-2-fluoro-b-d-arabinofuranosyl)-9h-purin-6-amine
[Fe]|1|2|3|4|5|6|7|8(|[CH]9[CH]|1[CH]|2[C]|3([CH]|49)C(O)=O)|[CH]%10[CH]|5[CH]|6[C]|7([CH]|8%10)C(=O)N(C)C	CFC	1-carboxy-1'-[(dimethylamino)-carbonyl]ferrocene
C[C@@H](N)/C(C)=C/[C@@H](C)C(O)=O	CFD	(2r,3e,5r)-5-amino-2,4-dimethylhex-3-enal
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23	CFE	(8r)-3-beta-d-ribofuranosyl-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol
Cn1cnc2N(C)C(=O)N(C)C(=O)c12	CFF	caffeine
COc1ccc(cc1)[C@@H](N(C)C(=O)C2=CC(=O)NO2)C(=O)Nc3ccc(cc3)[Si](C)(C)C	CFG	n-[(1r)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-n-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide
OC(C(F)(F)F)C(F)(F)F	CFH	1,1,1,3,3,3-hexafluoropropan-2-ol
ON(N=O)c1ccccc1	CFI	1-hydroxy-2-oxo-1-phenylhydrazine
CCN1C(=O)N(CC)c2ccc(NC(=O)C[C@H](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)cc2C1=O	CFJ	(3s)-n~1~-(3-chloro-4-cyanophenyl)-n~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide
NC(=O)Nc1cc(sc1C(N)=O)c2ccccc2	CFK	3-(carbamoylamino)-5-phenylthiophene-2-carboxamide
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F	CFL	4-amino-1-(2-deoxy-2-fluoro-5-o-phosphono-beta-d-arabinofuranosyl)pyrimidin-2(1h)-one
S1[Fe]S[Fe]S[Mo]2S[Fe]S[Fe]S[Fe](S[Fe]1)S[Fe]S2	CFM	fe-mo-s cluster
[N-5].S1[Fe]S[Mo]S[Fe]2S[Fe]S[Fe]S[Fe](S[Fe]1)S[Fe]S2	CFN	fe(7)-mo-s(9)-n cluster
Cl[Fe]O[Fe]	CFO	chloro diiron-oxo moiety
Fc1nc(Cl)c2nc[nH]c2n1	CFP	6-chloro-2-fluoropurine
C[As+](C)(C)CCO[C@@H](c1ccccc1[N+]([O-])=O)C(F)(F)F	CFQ	1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine
N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(O)=O	CFS	4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxy-pentanoic acid
FC(F)F	CFT	trifluoromethane
CC(=O)N[C@H](C=O)[C@@H]1NC(=C(C)CS1)C(O)=O	CFU	(2r)-2-[(1r)-1-(acetylamino)-2-oxoethyl]-5-methyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
NC1=NC(=O)N(C[C@H](CO)OC[P](O)(O)=O)C=C1	CFV	[(2r)-1-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-propan-2-yl]oxymethylphosphonic acid
CO[C@]1(NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O	CFX	cefoxitin
N[C@@H](Cc1ccccc1)[C@@]2(O)SCC(=N2)C3=NC(=C\c4ccc(O)cc4)/C(=O)N3CC(O)=O	CFY	[(4z)-2-{(2r)-2-[(1s)-1-amino-2-phenylethyl]-2-hydroxy-2,5-dihydro-1,3-thiazol-4-yl}-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2F	CFZ	2'-deoxy-2'-fluorocytidine 5'-(dihydrogen phosphate)
NC(=N)N/N=C/1CCc2c(cccc/12)C(N)=N	CG	4-amidinoindan-1-one-2'-amidinohydrazone
CCc1c(NC2CC2)nc(N)nc1N3CCN(C)CC3	CG0	n4-cyclopropyl-5-ethyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
CO[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N	CG1	5'-o-[(r)-hydroxy(methoxy)phosphoryl]guanosine
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4N5C=CC(=NC5=O)N)[C@@H](O)[C@H]3O	CG2	cytidyl-2'-5'-phospho-guanosine
Oc1ccccc1[N+](O)=O	CG3	hydroxy(2-hydroxyphenyl)oxoammonium
COc1ccc(Nc2nc(cn3ccnc23)c4cccc(c4)C(=O)Nc5ccc(cc5)C(O)=O)cc1OC	CG4	4-[(3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzoyl)amino]benzoic acid
COc1ccc(cc1)c2cc(n3C[C@@H]4[C@@H](O)[C@@H](O)CN4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C	CG5	(9~{r},10~{r},11~{s})-~{n}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide
C[C@@H](S)[C@H](N)C(O)=O	CG6	beta-methyl-cysteine
Cc1ccc(Oc2[nH]c3cc(Cl)c(nc3n2)c4ccc(cc4)c5ccccc5O)cc1C(O)=O	CG7	5-{[6-chloro-5-(2'-hydroxy[1,1'-biphenyl]-4-yl)-1h-imidazo[4,5-b]pyridin-2-yl]oxy}-2-methylbenzoic acid
CN1CC2=C(C1)C(=O)NC(=O)N2C[C@H](N)C(O)=O	CG8	(2~{s})-2-azanyl-3-[6-methyl-2,4-bis(oxidanylidene)-5,7-dihydropyrrolo[3,4-d]pyrimidin-1-yl]propanoic acid
C1CN(CCO1)c2ccc(Nc3nc(cn4ccnc34)c5ccc6cn[nH]c6c5)cc2	CG9	6-(1h-indazol-6-yl)-n-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine
NC(CCC(=O)OCC(O)=O)C(O)=O	CGA	carboxymethylated glutamic acid
O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2	CGB	calystegine b2
Oc1sc2ccccc2n1	CGD	1,3-benzothiazol-2-ol
COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl	CGE	clopidogrel
N[C@H](O)[C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=[N+]=[N-]	CGF	c-(1-azido-alpha-d-glucopyranosyl) formamide
O[C@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)C(O)=O	CGG	chlorogenic acid
OC(=O)CNC1CCCCCC1	CGH	n-cycloheptylglycine
Clc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1	CGI	~{n}-[4-(4-chloranylphenoxy)phenyl]-7~{h}-pyrrolo[2,3-d]pyrimidin-4-amine
Cc1nnc2COCc3ccccc3n12	CGJ	1-methyl-4h,6h-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H]5S[C@@](O)(CCC(O)=O)O[C@@H]5[C@@H]4O)[C@@H](O)[C@H]3O	CGK	3-[(2r,3ar,5r,6r,6ar)-5-({[(s)-{[(s)-{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,6-dihydroxytetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]propanoic acid
N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(O)=O	CGL	cystine-glutathione
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1C)C	CGM	(4r,5s,6s,7r,9r,11e,13e,15s,16r)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-d-glucopyranoside
O=C[C@@H]1CCC(=O)N1	CGN	5-oxo-pyrrolidine-2-carbaldehyde
Nc1c(cc(c2ccccc12)[S](=O)(=O)[O-][Na+])N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)[S](=O)(=O)[O-][Na+]	CGO	sodium 3,3'-(1e,1'e)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)OC4CC(OC4CO)N5C=CC(=NC5=O)N)O3	CGP	2'-deoxycytidine-2'-deoxyguanosine-3',5'-monophosphate
NC(=[NH2+])c1cccc(\C=N\NC(N)=[NH+]\N=C\c2cccc(c2)C(N)=[NH2+])c1	CGQ	3-[c-[n'-(3-carbamimidoyl-benzylidenium)-hydrazino]-[[aminomethylidene]aminium]-iminomethyl]-benzamidinium
NC1=NC2=C(N3CN2[C@@H]4O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]5O[C@@H]3[C@H](O)[C@@H]5O)[C@@H](O)[C@H]4O)C(=O)N1	CGR	cyclic guanosine diphosphate-ribose
COc1ccc(cc1)[S](=O)(=O)N(Cc2cccnc2)[C@H](C(C)C)C(=O)NO	CGS	n-hydroxy-2(r)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride
OC[C@H]1C[C@@H](S\C(Cc2ccccc2)=N/O[S](O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O	CGT	carba-glucotropaeolin
N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O	CGU	gamma-carboxy-glutamic acid
N[C@@H](CS[C@@H](O)C(O)=O)C(O)=O	CGV	s-[(r)-carboxy(hydroxy)methyl]-l-cysteine
N[C@@H](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O	CGW	(2~{s})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid
CCc1c(NC2CC2)nc(N)nc1N3CCCCC3	CGX	n4-cyclopropyl-5-ethyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
Nc1nc(N)c(cc1[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)[N+]([O-])=O	CGY	(1r)-1,4-anhydro-2-deoxy-1-(2,6-diamino-5-nitropyridin-3-yl)-5-o-phosphono-d-erythro-pentitol
C[S](=O)(=O)Nc1c(O)ccc2[C@H](CCCc12)C3=NCCN3	CGZ	n-[(5s)-5-(4,5-dihydro-1h-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide
NC1=CC=[N+]([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1	CH	n3-protonated cytidine-5'-monophosphate
CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OCCO[C@@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@]12C)OCCO[C@@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)OCCO[C@@H]9O[C@H](CO)[C@@H](O[C@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O	CH0	2-{[(3alpha,5alpha,7alpha,8alpha,10alpha,12alpha,17alpha)-3,12-bis{2-[(4-o-alpha-d-glucopyranosyl-beta-d-glucopyranosyl)oxy]ethoxy}cholan-7-yl]oxy}ethyl 4-o-alpha-d-glucopyranosyl-beta-d-glucopyranoside
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)C[C@H]2O	CH1	3'-deoxy-cytidine-5'-triphosphate
[CH2]	CH2	methylene group
C	CH3	methyl group
NCCNCC(CNCCN)C=O	CH4	3-[(2-aminoethyl)amino]-2-{[(2-aminoethyl)amino]methyl}propanal
C[N+](C)(C)CCO[P@@](O)(=O)OC[C@H](O)CO	CH5	2-(((r)-2,3-dihydroxypropyl)phosphoryloxy)-n,n,n-trimethylethanaminium
CSCC[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O	CH6	{(4z)-2-[(1s)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
OC(=O)CN1C(=O)C(=C/c2ccc(O)cc2)/N=C1C3=NCCCC3	CH7	[(4z)-4-(4-hydroxybenzylidene)-5-oxo-2-(3,4,5,6-tetrahydropyridin-2-yl)-4,5-dihydro-1h-imidazol-1-yl]acetic acid
Oc1cc(Cl)ccc1Oc2ccccc2	CH8	5-chloro-2-phenoxyphenol
Oc1ccccc1c2ccccc2	CH9	2-hydroxybiphenyl
N[C@H](CO)CC1CCCCC1	CHA	1-hydroxy-2-amino-3-cyclohexylpropane
OC(=O)c1ccc(O)c(Cl)c1	CHB	3-chloro-4-hydroxybenzoic acid
CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]4(C)CC[C@@H](O)C[C@@H]14	CHC	6-ethyl-chenodeoxycholic acid
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	CHD	cholic acid
N[C@@H](CC1CCCCC1)C(O)(O)C(F)(F)C(O)=O	CHF	cyclohexylfluorostatone
N[C@@H](C1CCCCC1)C(O)=O	CHG	cyclohexyl-glycine
CC(=O)CCC[N+](C)(C)C	CHH	n,n,n-trimethyl-4-oxopentan-1-aminium
O[C@H]1CCN(CC1)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c3[nH]c4ccc(Cl)cc4c3	CHI	5-chloro-1h-indole-2-carboxylic acid [1-(4-fluorobenzyl)-2-(4-hydroxypiperidin-1yl)-2-oxoethyl]amide
CC1=CC(=O)Oc2cc(Oc3ccc(Cl)cc3O)ccc12	CHJ	7-(4-chloro-2-hydroxyphenoxy)-4-methyl-2h-chromen-2-one
OCCN(C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)C(=O)CC1CCCCC1	CHK	6-[(cyclohexylacetyl)(2-hydroxyethyl)amino]-6-deoxy-d-xylo-hexitol
CCC1=C(C=O)C2=Cc3n4c(C=C5[C@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N@+]5[Mg]47[N@@]8C(=CC1=[N@+]27)C(=C9C(=O)[C@H](C(=O)OC)C6=C89)C)c(C)c3C=C	CHL	chlorophyll b
ClCC(=O)CCl	CHM	1,3-dichloro-propan-2-one
NC[C@H]1CC[C@H](N)CC1	CHN	4-aminomethyl-cyclohexylamine
C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	CHO	glycochenodeoxycholic acid
N[C@H](C(O)=O)c1ccc(O)c(Cl)c1	CHP	3-chloro-4-hydroxyphenylglycine
O=C1N[C@@H](Cc2[nH]cnc2)C(=O)N3CCC[C@@H]13	CHQ	cyclo-(l-histidine-l-proline) inhibitor
CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C\5C#C[C@@]6(O[C@@H]6C#C\C=C2\5)[C@H]7COC(=O)O7	CHR	neocarzinostatin-chromophore
N[C@@H](CC1CCCCC1)[C@@H](O)CC(O)=O	CHS	4-amino-5-cyclohexyl-3-hydroxy-pentanoic acid
C[N+](C)(C)CCO	CHT	choline ion
CN[S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4ncccn4)cc3OC2=O)c1F	CHU	n-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2h-chromen-3-yl]methyl}pyridin-2-yl)-n'-methylsulfuric diamide
Oc1ccc2C=C(Oc3ccc(Cl)cc3O)C(=O)Oc2c1	CHV	3-(4-chloro-2-hydroxyphenoxy)-7-hydroxy-2h-chromen-2-one
C[C@H](O)/C(C)=C/CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O	CHW	3-chloro-4,6-dihydroxy-5-[(2e,6e,8s)-8-hydroxy-3,7-dimethylnona-2,6-dien-1-yl]-2-methylbenzaldehyde
C1CCCCC1	CHX	cyclohexane
Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12	CHZ	1,8-dihydroxyanthracene-9,10-dione
C[C@@H]1CN(C[C@@H](C)N1)C(=O)[C@H](C)N2CCC(CC2)N3C(=O)Nc4ccccc34	CI0	1-(1-{(2s)-1-[(3r,5r)-3,5-dimethylpiperazin-1-yl]-1-oxopropan-2-yl}piperidin-4-yl)-1,3-dihydro-2h-benzimidazol-2-one
OC(=O)C(/O)=C/C(=O)[C@@]1(CCCN(C1)[S](=O)(=O)Cc2ccccc2)Cc3ccc(Cl)cc3	CI1	(2z)-4-[(3s)-1-(benzylsulfonyl)-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	CI2	(5beta)-pregnane-3,20-dione
OC(=O)C(/O)=C/C(=O)[C@@]1(CCCN(Cc2ccccc2)C1)Cc3ccc(Cl)cc3	CI3	(2z)-4-[(3s)-1-benzyl-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
Oc1ccc2CN(Cc3cccc(Cl)c3F)C(=O)c2c1O	CI4	2-(3-chloro-2-fluorobenzyl)-6,7-dihydroxy-2,3-dihydro-1h-isoindol-1-one
CC[C@H](NC(=O)[C@H]1CN(C(=O)O1)c2ccc(cc2)C(N)=N)c3cccc4ccccc34	CI5	(5~{r})-3-(4-carbamimidoylphenyl)-~{n}-[(1~{s})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide
C[S](=O)(=O)NC(=O)CCc1cn(nc1c2ccc(Cl)cc2)c3ccc(Br)cc3	CI7	3-[1-(4-bromophenyl)-3-(4-chlorophenyl)-1h-pyrazol-4-yl]-n-(methanesulfonyl)propanamide
COc1cc2sc(CNC(=O)C3(CC(O)=O)Cc4cc(F)c(F)cc4C3)nc2cc1OCCC[N+](C)(CCO)CCO	CI8	2-[2-[[5-[3-[bis(2-hydroxyethyl)-methyl-$l^{4}-azanyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-5,6-bis(fluoranyl)-1,3-dihydroinden-2-yl]ethanoic acid
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)nn1)C(O)=O)C(O)=O	CI9	n-{[(1s)-1-carboxy-5-{4-[13-(2,4-dinitroanilino)-2,5,8,11-tetraoxatridecan-1-yl]-1h-1,2,3-triazol-1-yl}pentyl]carbamoyl}-l-glutamic acid
CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c5ccc6OCOc6c5)C1=O	CIA	6-benzo[1,3]dioxol-5-yl-2-methyl-2,3,6,7,12,12a-hexahydro-pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O	CIB	2-acetylamino-4-methyl-pentanoic acid [1-(1-formyl-pentylcarbamoyl)-3-methyl-butyl]-amide
CC(C)(CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC[C@@](O)(CC(O)=O)C(O)=O	CIC	citryl-thioether-coenzyme *a
Clc1ccc(cc1)c2nc3sccn3c2/C=N/OCc4ccc(Cl)c(Cl)c4	CID	6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde o-(3,4-dichlorobenzyl)oxime
CCOC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(Cl)cc(OC)n2	CIE	2-[[[[(4-chloro-6-methoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]benzoic acid ethyl ester
COC(=O)[C@]1(C)CCC(=O)[C@H](C1)C(=O)Nc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3	CIF	methyl (1r,3s)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
Nc1cncc(Cl)n1	CIG	2-amino-6-chloropyrazine
C/C(O)=C(C#N)/C(=O)Nc1ccc(c(Cl)c1)c2ccccc2Cl	CIH	(2z)-2-cyano-n-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide
CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)Nc2ccncc2	CII	n-[(1s)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide
Oc1ccc2C(=O)N(Cc3ccc(F)c(Cl)c3)C(=O)c2c1O	CIJ	2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1h-isoindole-1,3(2h)-dione
CC1(C)C[C@@H]1C(=O)N\C(=C/CCCCSCC(N)C(O)=O)C(O)=O	CIL	cilastatin
OC(=O)/C=C/c1ccc(cc1)C(O)=O	CIN	4-carboxycinnamic acid
COc1ccc(cc1OC2CCCC2)[C@]3(CC[C@@H](CC3)C(O)=O)C#N	CIO	cilomilast
O[C@H]1[C@H](O)[C@@H](O)[C@@H]2O[P@@](O)(=O)C[C@@H]2[C@@H]1O	CIP	inositol-2-methylene-1,2-cyclic-monophosphate
COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN4CCCC4)C5CCCCC5	CIQ	2-cyclohexyl-6-methoxy-n-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
N[C@@H](CCCNC(N)=O)C(O)=O	CIR	citrulline
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC	CIS	(15z)-n-((1s,2r,3e)-2-hydroxy-1-{[(3-o-sulfo-beta-d-galactopyranosyl)oxy]methyl}heptadec-3-enyl)tetracos-15-enamide
OC(=O)CC(O)(CC(O)=O)C(O)=O	CIT	citric acid
Ic1ccc(NC(=O)NC2CCCCC2)cc1	CIU	n-cyclohexyl-n'-(4-iodophenyl)urea
NCCCC[C@H](N)C1=[N+](CC(O)=O)C(=O)C(=N1)Cc2ccc(O)cc2	CIV	2-[2-[(1~{s})-1,5-bis(azanyl)pentyl]-4-[(4-hydroxyphenyl)methyl]-5-oxidanylidene-imidazol-1-yl]ethanamide
OC(=O)c1c(CN2C(=O)Cc3cc(Cl)ccc23)ccc4OCOc14	CIW	5-[(5-chloro-2-oxo-2,3-dihydro-1h-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)B(O)O	CIX	n-[(benzyloxy)carbonyl]-l-leucyl-n-[(1r)-1-(dihydroxyboranyl)-3-methylbutyl]-l-leucinamide
COc1cc(\C=C\C=O)ccc1O	CIY	(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CC(=C/C(O)=O)/C(O)=O	CIZ	(~{z})-2-methylbut-2-enedioic acid
CNc1cc(nc(N)n1)N2CCOCC2	CJ0	n4-methyl-6-morpholin-4-yl-pyrimidine-2,4-diamine
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2ccc3c(O)nc(O)nc23	CJ1	7-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-7h-pyrrolo[2,3-d]pyrimidine-2,4-diol
COc1ccc(Cn2nnc(O)c2C(=O)Nc3cccc(c3)C(F)(F)F)cc1	CJ2	3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{n}-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxamide
NC(=S)N1N=Cc2ccccc2B1O	CJ3	1-hydroxy-2,3,1-benzodiazaborinine-2(1h)-carbothioamide
CNCCCN(C)c1ncc(F)c(n1)N2CC(C2)C(=O)NCc3cnc4ccccn34	CJ4	1-(5-fluoro-2-{methyl[3-(methylamino)propyl]amino}pyrimidin-4-yl)-n-[(imidazo[1,2-a]pyridin-3-yl)methyl]azetidine-3-carboxamide
FC(F)(F)c1cccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc([nH]n4)C5CCCC5)n3)cc2)c1	CJ5	1-[4-[[4-[(5-cyclopentyl-1h-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CN1CCN(CC1)c2cc(NC3CC3)nc(N)n2	CJ6	n4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
Cn1c2ccc(F)cc2c3nnc(SCCN4CCCCC4)nc13	CJ7	8-fluoro-5-methyl-3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-5h-[1,2,4]triazino[5,6-b]indole
CCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCC	CJ8	(2~{r},3~{r})-2,3-bis(oxidanyl)-~{n},~{n}'-dipropyl-butanediamide
Nc1nc(NC2CC2)cc(n1)N3CCCCC3	CJ9	n4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
CSc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3c12	CJA	3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=CC(=O)NC2=O	CJB	1-beta-d-glucopyranosylpyrimidine-2,4(1h,3h)-dione
CCc1[nH]c2nc(Sc3cnc4N=CC(=O)Nc4c3)nc(N5CC[C@@H](N)C5)c2c1Cl	CJC	7-({4-[(3r)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7h-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyrazin-2(1h)-one
CO[C@H](C1COC1)c2cc(Cl)c3CCN(CC4=C(OC)C=C(C)NC4=O)C(=O)c3c2Cl	CJD	5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(r)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2h)-one
CCOC(=O)[C@H](C)C(C)=O	CJE	ethyl (2~{r})-2-methyl-3-oxidanylidene-butanoate
Nc1nc(NC2CC2)cc(n1)N3CCOCC3	CJF	n4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine
CC1=CC(=C(CN2CCc3c(Cl)cc(c(Cl)c3C2=O)c4c(C)onc4C)C(=O)N1)C	CJG	5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2h)-one
CCOc1cccc(c1)c2ccc(NC(=O)\C(C#N)=C(\C)O)cc2	CJH	(2z)-2-cyano-n-(3'-ethoxybiphenyl-4-yl)-3-hydroxybut-2-enamide
CC(=O)O[Rh](O)O.O[Rh](O)n1ccnc1	CJI	cis-mi2-acetato-(o, o')-n-imidazyl-pentaaqua-dirhodium(ii, ii)
N[S](=O)(=O)c1sc(cc1)c2ncc(Cl)c(Nc3cc([nH]n3)C4CC4)n2	CJJ	5-{5-chloro-4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide
Cc1ccc(CNC(=O)Nc2cc(ccc2O)[S](N)(=O)=O)cc1	CJK	1-[(4-methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea
Nc1nc(NC2CC2)cc(n1)N3CCN(CC3)C4COC4	CJL	n4-cyclopropyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine
CCn1cnc2c(NCc3[nH]c4ccc(F)c(F)c4n3)nc(nc12)N5CCCC[C@H]5CCO	CJM	2-[(2s)-1-(6-{[(4,5-difluoro-1h-benzimidazol-2-yl)methyl]amino}-9-ethyl-9h-purin-2-yl)piperidin-2-yl]ethan-1-ol
CC(C)n1ccc2ncnc(N[C@@H]3CC[C@H](CC3)N(C)C)c12	CJN	~{n}4,~{n}4-dimethyl-~{n}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine
C[C@@H](O)[C@H](N)[C@@H]1N[C@H](Cc2ccc(O)cc2)C(=O)N1CC(O)=O	CJO	[(2r,4r)-2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid
C[S](=O)(=O)n1c2ccccc2c(CN)c1c3ccc(Cl)cc3Cl	CJP	1-[2-(2,4-dichlorophenyl)-1-(methylsulfonyl)-1h-indol-3-yl]methanamine
NC(=O)C[C@H]1CCc2sc3ncnc(O[C@@H]4CC[C@H](CC4)N5CCOCC5)c3c12	CJQ	2-[(3~{r})-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanamide
CNc1cc(nc(N)n1)N2CCN(CC2)C3COC3	CJR	n4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine
CN(C)[C@@H]1CC[C@H](CC1)Nc2ncnc3[nH]cc([C@@H]4CC[C@H](CC4)C(N)=O)c23	CJT	4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{h}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide
CNc1cc(nc(N)n1)N2CCCCC2	CJU	n4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
COC(=O)N[C@H]1CCC[C@@H]1[C@@](C#N)(C2CCN(CC2)CC3CN(C3)c4ccc(cc4)[S](=O)(=O)C5CN(C5)C(=O)CCCN(C)C)c6cccc(F)c6	CJV	methyl {(1s,2r)-2-[(s)-cyano[1-({1-[4-({1-[4-(dimethylamino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclopentyl}carbamate
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]nc(n2)c3ccc4cc(ccc4c3)C(O)=O	CJW	6-[5-[(2~{s},3~{r},4~{r},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1~{h}-1,2,4-triazol-3-yl]naphthalene-2-carboxylic acid
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	CJX	(2r,3s,4s,5r,6r)-2-(aminomethyl)-6-[(1r,2s,3s,4r,6s)-4,6-bis(azanyl)-3-[(2s,3r,4s,5s,6r)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-oxane-3,4,5-triol
OC(=O)c1[nH]c2ccccc2c1CCCOc3cccc4ccccc34	CJY	3-{3-[(naphthalen-1-yl)oxy]propyl}-1h-indole-2-carboxylic acid
OC(=O)c1ccccc1Nc2cc(Cl)c(O)c(Cl)c2	CJZ	2-[(3,5-dichloro-4-hydroxyphenyl)amino]benzoic acid
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	CK0	(2s,3r,4s,5s,6r)-2-[(1s,2s,3r,4s,6r)-3-[(2r,3r,4r,5s,6r)-6-(aminomethyl)-3-azanyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4,6-bis(azanyl)-2-oxidanyl-cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Nc1nccc(n1)c2cc(Cl)sc2Cl	CK1	4-(2,5-dichlorothien-3-yl)pyrimidin-2-amine
Cc1sc(c(C)n1)c2ccnc(N)n2	CK2	4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine
Cc1sc(c(C)n1)c2ccnc(N\C=N/O)n2	CK3	n-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-n'-hydroxyimidoformamide
Cc1sc(c(C)n1)c2ccnc(Nc3ccc(cc3)C(F)(F)F)n2	CK4	4-(2,4-dimethyl-1,3-thiazol-5-yl)-n-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
Cc1sc(c(C)n1)c2ccnc(Nc3cccc(O)c3)n2	CK5	3-[4-(2,4-dimethyl-thiazol-5-yl)-pyrimidin-2-ylamino]-phenol
CNc1sc(c(C)n1)c2ccnc(Nc3ccc(O)cc3)n2	CK6	4-[4-(4-methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-ylamino]-phenol
Cc1nc(N)sc1c2ccnc(Nc3cccc(c3)[N+]([O-])=O)n2	CK7	[4-(2-amino-4-methyl-thiazol-5-yl)-pyrimidin-2-yl]-(3-nitro-phenyl)-amine
CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1	CK8	n-[4-(2,4-dimethyl-thiazol-5-yl)-pyrimidin-2-yl]-n',n'-dimethyl-benzene-1,4-diamine
CC[C@H](CO)Nc1nc(NCc2ccccc2O)c3ncn(C(C)C)c3n1	CK9	2-{[(2-{[(1r)-1-(hydroxymethyl)propyl]amino}-9-isopropyl-9h-purin-6-yl)amino]methyl}phenol
OC(=O)C1=CC(=O)c2ccc(Cl)cc2N1	CKA	7-chlorokynurenic acid
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC1=O	CKB	1-beta-d-glucopyranosyl-5-methylpyrimidine-2,4(1h,3h)-dione
CC(=O)[C@@H](N)CCCCN	CKC	(3s)-3,7-diaminoheptan-2-one
Fc1ccc(cc1)C(CC(=O)Nc2cccc(F)c2CC[C@H]3CNCCN3[S](=O)(=O)c4ccccc4)c5ccc(F)cc5	CKD	(s)-n-(3-fluoro-2-(2-(1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide
CN1CCN(CC1)c2ccc(Cc3cc4cnc(CN)nc4n3C5CCCCC5)cc2	CKE	1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7h-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine
CNC(=O)c1ccc(cc1N[S](=O)(=O)c2cccc(c2)[S](O)(=O)=O)C3=CCCC3	CKF	3-[[5-(cyclopenten-1-yl)-2-(methylcarbamoyl)phenyl]sulfamoyl]benzenesulfonic acid
NC(=O)c1nn(CC2CCNCC2)c3c1CCc4cnc(N=C5C=CCC=C5)nc34	CKG	8-(cyclohexa-2,5-dien-1-ylideneamino)-1-(piperidin-4-ylmethyl)-4,5-dihydro-1h-pyrazolo[4,3-h]quinazoline-3-carboxamide
Cc1[nH]c2ccccc2c1CCNC(=O)c3ccccc3F	CKH	2-fluoro-n-[2-(2-methyl-1h-indol-3-yl)ethyl]benzamide
NCCN[S](=O)(=O)c1ccc(Cl)c2ccncc12	CKI	n-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide
CCCCNc1ncc2c(n1)n(C[C@@H]3CC[C@@H](N)CC3)nc2c4ccc(F)cc4	CKJ	1-[(trans-4-aminocyclohexyl)methyl]-n-butyl-3-(4-fluorophenyl)-1h-pyrazolo[3,4-d]pyrimidin-6-amine
NC1CCN(CC1)Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23	CKK	n-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4-fluorophenyl)acetamide
COc1ncnc(N[S](=O)(=O)c2ccc(NCC3=NC4=C(NC3)N=C(N)NC4=O)cc2)c1OC	CKL	4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-3~{h}-pteridin-6-yl)methylamino]-~{n}-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
C[C@@H]1CNC[C@H](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)N1[S](=O)(=O)c5ccccc5	CKM	n-(3-fluoro-2-{2-[(2s,6r)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
C[C@H](CC(N)=O)c1ccn2ncnc(N[C@@H]3CC[C@H](CC3)N4CCN(CC4)C(C)=O)c12	CKN	(3~{r})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide
CN(C)C\C=C\C(=O)Nc1cccc(c1)c2c(oc3ncnc(N[C@H](CO)c4ccccc4)c23)c5ccccc5	CKO	e-4-(dimethylamino)-n-[3-[4-[[(1s)-2-oxidanyl-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
O[C@H]1[C@@H](O)[C@@](O)(O[C@@H]1CO[P](O)(O)=O)C(O)=O	CKP	6-o-phosphono-beta-d-psicofuranosonic acid
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3ccc(cc3)c4ccc(cc4)C(O)=O	CKQ	4-[4-[5-[(2~{s},3~{r},4~{r},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{h}-1,2,4-triazol-3-yl]phenyl]benzoic acid
NC1=Nc2cc3[nH]c(NCCN4CCOCC4)nc3cc2C(=O)N1	CKR	6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
C[C@@H]1CN([C@@H](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)CN1)[S](=O)(=O)c5ccccc5	CKS	n-(3-fluoro-2-{2-[(2s,5r)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
Cc1ncc(CO[P](O)(O)=O)c(CN=C(CS)C(O)=O)c1O	CKT	cys-ketimine
CCCN1C[C@@H](O)[C@H](O)[C@H](C1)C(O)=O	CKU	(3~{s},4~{r},5~{r})-4,5-bis(oxidanyl)-1-propyl-piperidine-3-carboxylic acid
C[C@H]1CN([C@@H](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)CN1)[S](=O)(=O)c5ccccc5	CKV	n-(3-fluoro-2-{2-[(2s,5s)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3ccc(cc3)c4ccccc4	CKW	(2~{r},3~{s},4~{r},5~{r},6~{s})-2-(hydroxymethyl)-6-[5-(4-phenylphenyl)-4~{h}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
CCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1C(O)=O	CKX	(2~{s},3~{s},4~{r},5~{r})-4,5-bis(oxidanyl)-2-propyl-piperidine-3-carboxylic acid
C[C@H]1CNC[C@H](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)N1[S](=O)(=O)c5ccccc5	CKY	n-(3-fluoro-2-{2-[(2s,6s)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3ccc4c(Cc5ccccc45)c3	CKZ	(2~{s},3~{r},4~{r},5~{s},6~{r})-2-[5-(9~{h}-fluoren-2-yl)-4~{h}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
[Cl-]	CL	chloride ion
CCC1=C(C)C2=Cc3n4c(C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N@@+]5[Mg]47[N@]8C(=CC1=[N@@+]27)C(=C9C(=O)[C@@H](C(=O)OC)C6=C89)C)c(C)c3C=C	CL0	chlorophyll a isomer
CCC1=C(C)C2=Cc3n4c(C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N@@+]5[Mg]47[N@]8C(=CC1=[N@@+]27)C(=C9C(=O)[C@H](C(=O)OC)C6=C89)C)c(C)c3C=C	CL1	alpha chlorophyll a
CCC1=C(C)C2=Cc3n4c(C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N@@+]5[Mg]47[N@]8C(=CC1=[N@@+]27)C(=C9C(=O)[C@H](C(=O)OC)C6=C89)C)c(C)c3C=C	CL2	beta chlorophyll a
CN(C(C)=O)c1cccc(c1)c2nnc3ccc(nn23)c4ccccc4	CL3	n-methyl-n-[3-(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)phenyl]acetamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](/C=C/CNC(=O)c4cc(cc(O)c4O)[N+]([O-])=O)[C@@H](O)[C@H]3O	CL4	n-{3-[5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-yl]-allyl}-2,3-dihydroxy-5-nitro-benzamide
OC(=O)CNCCC=O	CL5	n-(3-oxopropyl)glycine
Clc1ccccc1C(n2ccnc2)(c3ccccc3)c4ccccc4	CL6	1-[(2-chlorophenyl)(diphenyl)methyl]-1h-imidazole
CCC1=C(C)C2=Cc3n4c(C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=C7[C@@H](C(=O)OC)C(=O)c8c(C)c9C=C1[N@@]2[Mg]4([N@@]56)n9c78)c(C)c3C=O	CL7	chlorophyll d
O[C@@H]([C@@H](COC(=O)CCC(O)=O)NC(=O)C(Cl)Cl)c1ccc(cc1)[N+]([O-])=O	CL8	chloramphenicol succinate
Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3	CL9	2-chloro-2'-deoxyadenosine
CCC1=C(C)C2=Cc3n4[Mg][N@@]5C(=CC1=N2)C(=C6C(=O)[C@H](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[C@@H](C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C	CLA	chlorophyll a
CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[B-](O)(O)OC[C@H](N)C(O)=O	CLB	d-para-chlorophenyl-1-acetamidoboronic acid alanine
CC(=O)N[C@H](CO)[C@H](O)c1ccc(cc1)[N+]([O-])=O	CLC	n-acetyl-p-nitrophenylserinol
CC(=O)N[C@H](Cc1ccc(Cl)cc1)[B-](O)(O)OC[C@H](N)C(O)=O	CLD	d-para-chlorophenyl-1-acteamidoboronic acid alanine
CC(C)C[C@H](N)C(N)=O	CLE	leucine amide
S1[Fe]S[Fe]2S[Fe][S]234([Fe]1)[Fe]S[Fe]S[Fe]3S[Fe]4	CLF	fe(8)-s(7) cluster
NOCC(=O)NCC(=O)NCCCC[C@H](N)C(O)=O	CLG	2-amino-6-[2-(2-aminooxy-acetylamino)-acetylamino]-hexanoic acid
N[C@@H](CCCCNC(=O)CNC(=O)C=O)C(O)=O	CLH	2-amino-6-[2-(2-oxo-acetylamino)-acetylamino]-hexanoic acid
OC(=O)CCc1c([nH]c2cc(Cl)cc(Cl)c12)C(O)=O	CLI	3-(2-carboxy-ethyl)-4,6-dichloro-1h-indole-2-carboxylic acid
CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2c(I)c(C)c(C(=O)S[C@H]3[C@@H](O)C[C@H](ON[C@@H]4[C@@H](C)O[C@@H](O[C@H]5C#C\C=C/C#C[C@]6(O)CC(=O)C(=C5\C6=C/CSSSC)NC(=O)OC)[C@H](O)[C@H]4O)O[C@@H]3C)c(OC)c2OC)[C@@H]1O	CLJ	calicheamicin alpha3i
Nc1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl	CLK	alpha-n-dichloroacetyl-p-aminophenylserinol
CCCCC/C=C\C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C	CLL	cholesteryl linoleate
OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O	CLM	chloramphenicol
CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N@]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)[C@H]7C=CS[C@@]67C)C	CLN	sulfur substituted protoporphyrin ix
[Cl]	CLO	chloro group
S1[Fe]S[Fe]2S[Fe][S]2([Fe]1)[S]34[Fe]S[Fe]S[Fe]3S[Fe]4	CLP	fe-s cluster
CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12	CLQ	n4-(7-chloro-quinolin-4-yl)-n1,n1-diethyl-pentane-1,4-diamine
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	CLR	cholesterol
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3sccc3)C2=O)C(O)=O	CLS	cephalothin
OC(=O)CCCc1ccccc1	CLT	4-phenyl-butanoic acid
Clc1cccc(Cl)c1N=C2NCCN2	CLU	2,6-dichloro-n-imidazolidin-2-ylideneaniline
C[C@H](N)[C@H]1N=CC(=O)N1CC(O)=O	CLV	{(2s)-2-[(1s)-1-aminoethyl]-5-oxo-2,5-dihydro-1h-imidazol-1-yl}acetic acid
Clc1ccc2OC(=O)Nc2c1	CLW	chlorzoxazone
ClC(Cl)(Cl)C=O	CLX	tri-chloro-acetaldehyde
CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O	CLY	clindamycin
Nc1nc(N)c2c(Cl)c(N)ccc2n1	CLZ	5-chloryl-2,4,6-quinazolinetriamine
CC(O)=O	CM	carboxymethyl group
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(OCC(O)=O)C(=O)NC2=O	CM0	5-(carboxymethoxy) uridine-5'-monophosphate
C[C@H]1C[C@H](O)N[C@H]2CCCCN(O[Fe@]34O[C@@H](\C=C/CCCCCCC(O)=O)N(CCCC[C@H](NC(=O)[C@@H]5COC(=N5)c6ccccc6O3)C(=O)O1)O4)C2=O	CM1	carboxymycobactin s
OC(=O)CCCCCC\C=C/[C@@H]1O[Fe@]23ON1CCCC[C@H](NC(=O)[C@@H]4CO[C@H](N4)c5ccccc5O2)C(=O)OCCC(=O)N[C@H]6CCCCN(O3)C6=O	CM2	carboxymycobactin t
C[C@H]1[C@@H]([C@@H](Oc2ccc(O)c(F)c12)c3ccc(OCCN4CCCCC4)cc3)c5ccc(O)cc5	CM3	(2r,3r,4s)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]chroman-6-ol
C[C@H]1[C@@H]([C@@H](Oc2ccc(O)cc12)c3ccc(OCCN4CCCC4)cc3)c5ccc(O)cc5	CM4	(2r,3r,4s)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chroman-6-ol
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	CM5	5-cyclohexyl-1-pentyl-beta-d-maltoside
O=C(Nc1ccncc1)[C@@H](N[S](=O)(=O)c2cccc3nsnc23)c4ccccc4	CM6	(2s)-2-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-phenyl-n-pyridin-4-ylacetamide
CCc1cn2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(c5)C(F)(F)F	CM7	n-[(1s,2r)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1h-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide
CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(c3)C(F)(F)F)N4CCCC[S]4(=O)=O	CM8	n-[(1s,2r)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide
CSCC[C@H](NC(=O)[C@@H]1CC[C@H](C)CC1)C(=O)Nc2ccncc2	CM9	cis-4-methyl-n-[(1s)-3-(methylsulfanyl)-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide
NC(=N)NCCC[C@H](NCCC(O)=O)C(O)=O	CMA	n2-(carboxyethyl)-l-arginine
Cc1cccc2n(Cc3cccc(c3)C(N)=N)c(cc12)C(=O)NCc4cc(Cl)cc(Cl)c4	CMB	1-(3-carbamimidoylbenzyl)-n-(3,5-dichlorobenzyl)-4-methyl-1h-indole-2-carboxamide
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(O)=O	CMC	carboxymethyl coenzyme *a
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@H](O)[C@H](C)O5)N6CCOC[C@@H]6C#N)c4c(O)c3C(=O)c12)C(=O)CO	CMD	3'-desamino-3'-(3-cyano-4-morpholinyl)-doxorubicin
N[C@@H](CSSCCO)C(O)=O	CME	s,s-(2-hydroxyethyl)thiocysteine
OC(=O)c1ccc2c(c1)n(CC(=O)N3CCOCC3)c(c4ccccc4)c2C5CCCCC5	CMF	3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenyl-1h-indole-6-carboxylic acid
Nc1nc2[nH]cnc2c(OCC3CCCCC3)n1	CMG	6-o-cyclohexylmethyl guanine
C[Hg]SC[C@H](N)C(O)=O	CMH	s-(methylmercury)-l-cysteine
Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc4cccc(c4)C(N)=N)c1	CMI	1-(3-carbamimidoyl-benzyl)-4-methyl-1h-indole-2-carboxylic acid 3,5-dimethyl-benzylamide
CCCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCC	CMJ	(20s)-20-methyldotetracontane
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[C@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H]2O	CMK	cytidine 5'-monophosphate 3-deoxy-beta-d-gulo-oct-2-ulo-pyranosonic acid
N[C@@H](CS[C@@H](CC(O)=O)C(O)=O)C(O)=O	CML	(2s)-2-{[(2r)-2-amino-2-carboxyethyl]sulfanyl}butanedioic acid
COC(=O)[C@H](Cc1ccc(CCc2cccc3c2[nH]cc3C(=O)C(O)=O)cc1)NC(=O)C[C@H]4CCCN(C4)C(N)=N	CMM	2-[2-(1-carbamimidoyl-piperidin-3-yl)-acetylamino]-3-{4-[2-(3-oxalyl-1h-indol-7-yl)ethyl]-phenyl}-propionic acid methyl ester
N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	CMN	(1r,2r,3s,6r)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
[C-]#[O+]	CMO	carbon monoxide
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O	CMP	adenosine-3',5'-cyclic-monophosphate
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)[C@H](C)O	CMQ	n~2~-[(benzyloxy)carbonyl]-n-[(1s,2s)-2-hydroxy-1-(4-hydroxybenzyl)propyl]-l-leucinamide
C[P@@](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)N2C=CC(=NC2=O)N	CMR	2'-deoxy-cytidine-5'-rp-monomethylphosphonate
CN(CC(O)=O)C(N)=O	CMS	carbamoyl sarcosine
COC(=O)[C@@H](N)CS	CMT	o-methylcysteine
ClC1=C(CN2CCCC2=N)NC(=O)NC1=O	CMU	5-chloro-6-(1-(2-iminopyrrolidinyl) methyl) uracil
CCN1CCN(N[C@@H](C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)c3ccccc3)C(=O)C1=O	CMV	(2r,4s)-2-[(1r)-1-({(2r)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)amino]-2-phenylacetyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Cc1ccc(cc1)[S](=O)(=O)NCCCOC(=O)Nc2ccncc2	CMW	3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate
CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCCC(O)=O	CMX	carboxymethyldethia coenzyme *a
NCCCCCCNC(O)=O	CMY	(6-aminohexyl)carbamic acid
Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1	CMZ	(2s)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol
C#N	CN	cyanide
O[C@H]1CN[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	CN0	(2~{s},3~{r},4~{r},5~{s})-3,4,5-tris(oxidanyl)piperidine-2-carboxylic acid
O[Fe](O)O.O[Fe](O)(O)(O)O[Fe]1(O)(O)OO1	CN1	oxo-iron cluster 2
COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)CS	CN2	2-mercapto-n-[1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl]acetamide
CCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](O)CO[P@](O)(=O)OC[C@@H](COC(=O)CC)OC(=O)CCC)OC(=O)CCCCCCCC	CN3	(2r,5s,11r,14r)-5,8,11-trihydroxy-2-(nonanoyloxy)-5,11-dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-pentaoxa-5,11-diphosphanonadec-1-yl undecanoate
Fc1ccc(cc1)C(CC(=O)Nc2cccc(F)c2CC[C@H]3CN[C@@H]4CCC[S](=O)(=O)[N@]3C4)c5ccc(F)cc5	CN4	n-(2-{2-[(6r,9s)-2,2-dioxo-2lambda~6~-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl}-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide
CCCCCCCCCCCCCCC(=O)OCCCO[P@@](O)(=O)OC[C@@H](O)CO[P@@](O)(=O)OCCCOC(C)=O	CN5	(5s,11r)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-4,6,10,12,16-pentaoxa-5,11-diphosphaoctadec-1-yl pentadecanoate
CCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OC[C@H](O)CO[P@@](O)(=O)OC[C@@H](COC(=O)CC)OC(=O)CCC)OC(=O)CCC	CN6	(2r,5r,11s,14r)-2-(butanoyloxy)-5,8,11-trihydroxy-5,11-dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-pentaoxa-5,11-diphosphanonadec-1-yl undecanoate
Cc1ccccc1c2cccc3c(CCCOc4cccc5ccccc45)c(n(CCN6CCOCC6)c23)C(O)=O	CN7	7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1h-indole-2-carboxylic acid
CCNC(=O)[C@@H]1C[C@@H](CN1)NC(=O)[C@H](Cc2cn(CCNC(=O)c3ccc(S)cc3)nn2)NC	CN8	(4s)-n-ethyl-4-{[n-methyl-3-(1-{2-[(4-sulfanylbenzoyl)amino]ethyl}-1h-1,2,3-triazol-4-yl)-l-alanyl]amino}-l-prolinamide
Cc1nccc2c1[nH]c3ccccc23	CN9	1-methyl-9h-pyrido[3,4-b]indole
NC(=O)c1ccc[n+](c1)[C@@H]2C[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	CNA	carba-nicotinamide-adenine-dinucleotide
O[Fe@@]1(O)O[Fe](O)(O)(O)O[Fe](O)(O)(O)O1	CNB	oxo-iron cluster 1
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@]([Co++]C#N)C1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O)O[P](O)(=O)O[C@H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78	CNC	cyanocobalamin
NC(=O)c1c[nH+]cc(c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	CND	5-beta-d-ribofuranosylnicotinamide adenine dinucleotide
CCOc1ccc(\C=C\C(=O)OC)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc2c(F)cccc2Cl	CNE	(3s)-5-[(2-chloro-6-fluorobenzyl)sulfanyl]-3-{[n-({2-ethoxy-5-[(1e)-3-methoxy-3-oxoprop-1-enyl]phenyl}acetyl)-d-valyl]amino}-4-oxopentanoic acid
O[Fe](O)(O)O[Fe]1(O)(O)O[Fe](O)(O)(O)(O)O1	CNF	oxo-iron cluster 3
OC(=O)CNC1CCCCCCC1	CNG	n-cyclooctylglycine
CC(C)(O)C#N	CNH	2-hydroxy-2-methylpropanenitrile
[O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2C=C1C#N	CNI	7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3cccc4ccccc34	CNK	(2~{r},3~{s},4~{r},5~{r},6~{s})-2-(hydroxymethyl)-6-(5-naphthalen-1-yl-4~{h}-1,2,4-triazol-3-yl)oxane-3,4,5-triol
CC12CCC(CC1)C(C)(C)O2	CNL	1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
CC(N)=O	CNM	acetamide
NC#N	CNN	cyanamide
CC(C)(Oc1ccc(CC(=O)Nc2cccc(NC(=O)Cc3ccc(OC(C)(C)C(O)=O)cc3)c2)cc1)C(O)=O	CNO	2-{4-[(3{2-[4-(1-carboxy-1-methyl-ethoxy)-phenyl]-acetylamino}-phenylcarbamoyl)-methyl]-phenoxy}-2-methyl-propionic acid
CC(=O)N[C@@H]1[C@@H](O)C[C@@](CC=C)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	CNP	2-propenyl-n-acetyl-neuraminic acid
NC(=O)c1cccc2ncc(nc12)c3ccc(Cl)cc3	CNQ	3-(4-chlorophenyl)quinoxaline-5-carboxamide
C[C@H](Cl)C(O)=O	CNR	(2s)-2-chloropropanoic acid
CCCCCCCCCCCCCCCCOC(=O)CCCCCCC	CNS	hexadecyl octanoate
CN[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O	CNT	n-methyl-meta-chloro-tyrosine
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C#N)C(=O)NC2=O	CNU	5-cyano-uridine-5'-monophosphate
CCC#N	CNV	propanenitrile
CCN(CC)c1ccc2C=C(C(N)=O)C(=O)Oc2c1	CNW	7-diethylamino-2-oxo-chromene-3-carboxamide
CCCCCCC#N	CNX	heptanenitrile
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H]3O[C@@H]2CN[C@@H]4[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]4O[C@@H]5[C@@H](N)C[C@@H](N)[C@H](O)[C@H]5O3)[C@H](N)[C@@H](O)[C@@H]1O	CNY	13,15-diamino-2-(aminomethyl)-3,4,9,12-tetrahydroxyhexadecahydro-2h-7,10-epoxypyrano[2,3-b][1,10,4]benzodioxazacyclododecin-8-yl 2,6-diamino-2,6-dideoxyhexopyranoside
[NH3+][C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(cc1)c2ccccc2)C(=O)NCC(O)=O)C(O)=O	CNZ	l-gamma-glutamyl-s-(2-biphenyl-4-yl-2-oxoethyl)-l-cysteinylglycine
[Co++]	CO	cobalt (ii) ion
CN1C(=O)c2ccccc2NC(=O)\C1=C\c3ccccc3	CO0	(3~{z})-4-methyl-3-(phenylmethylidene)-1~{h}-1,4-benzodiazepine-2,5-dione
C[C@H](CC[C@@H]1OC1(C)C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C	CO1	17-[3-(3,3-dimethyl-oxiranyl)-1-methyl-propyl]-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyc lopenta[a]phenanthren-3-ol
O=C=O	CO2	carbon dioxide
[O-]C([O-])=O	CO3	carbonate ion
COc1cc(cc(OC)c1OC)N(C)Cc2cnc3nc(N)nc(N)c3c2C	CO4	2,4-diamino-5-methyl-6-[(3,4,5-trimethoxy-n-methylanilino)methyl]pyrido[2,3-d]pyrimidine
O|[Co+3](|O)(|O)(|O)|O	CO5	cobalt ion,5 waters coordinated
CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	CO6	isobutyryl-coenzyme a
C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O[P](O)(O)=O)[C@@H]1O)n2cnc3c(N)ncnc23	CO7	s-{(9r,13r,15s)-17-[(2r,3r,4r,5r)-5-(6-amino-9h-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl}(2e)-but-2-enethioate
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	CO8	octanoyl-coenzyme a
C[C@H](N)c1occ(n1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(O)=O	CO9	1-({2-[(1s)-1-aminoethyl]-1,3-oxazol-4-yl}carbonyl)-l-prolyl-l-tryptophan
CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS	COA	coenzyme a
C[Co++]|12|3|N4=C5C=C6N|1=C([C@@H](CCC(N)=O)C6(C)C)C(=C7[N@@-]2=C([C@H](CC(N)=O)[C@@]7(C)CCC(=O)NC[C@@H](C)O[P](O)(=O)O[C@H]8[C@@H](O)[C@H](O[C@@H]8CO)n9cnc%10cc(C)c(C)cc9%10)[C@]%11(C)N|3=C([C@@H](CCC(N)=O)[C@]%11(C)CC(N)=O)C(=C4[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C)C	COB	co-methylcobalamin
COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3	COC	cocaine
CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS	COD	dephospho coenzyme a
CN(Cc1coc2nc(N)nc(N)c12)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O	COE	furo[2,3d]pyrimidine antifolate
CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)C(F)(F)F	COF	trifluoroacetonyl coenzyme a
COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1	COG	2,4-diamino-6-[n-(2',5'-dimethoxybenzyl)-n-methylamino]quinazoline
CC1=C(CCC(O)=O)C2=Cc3n4[Co][N@@]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C)C=C)C	COH	protoporphyrin ix containing co
CC(C)CC(=O)C(O)=O	COI	2-oxo-4-methylpentanoic acid
C\C1=C/2N[C@@](C)([C@@H]3N=C(/C(=C/4N=C(\C=C5/N=C1[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(C)(C)[C@H]/4CCC(O)=O)C)[C@](C)(CCC(O)=O)[C@H]3CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]/2CCC(O)=O	COJ	hydrogenobyrinic acid
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSSCCO	COK	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3r)-3-hydroxy-4-{[3-({2-[(2-hydroxyethyl)dithio]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate
OC(=O)C(=O)Nc1sc2CSCCc2c1C(O)=O	COL	2-(oxalyl-amino)-4,7-dihydro-5h-thieno[2,3-c]thiopyran-3-carboxylic acid
O[S](=O)(=O)CCS	COM	1-thioethanesulfonic acid
N.N.N.N.[Co+3]	CON	cobalt tetraammine ion
CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	COO	crotonyl coenzyme a
Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(O)=O)C(O)=O)cnc2n1	COP	n-(4-carboxy-4-{4-[(2,4-diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-butyl)-phthalamic acid
COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1	COQ	2,4-diamino-6-[n-(3',5'-dimethoxybenzyl)-n-methylamino]pyrido[2,3-d]pyrimidine
N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](N)Cc2ccccc2	COR	2,4-diamino-1,5-diphenyl-3-hydroxypentane
CC(C)(CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSS	COS	coenzyme a persulfide
CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5ccccc45	COT	coa-s-acetyl tryptamine
O=C1Oc2ccccc2C=C1	COU	coumarin
CC(C)(O)C[C@@H]1CO[C@@](C)(C1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C	COV	(1s,3r,5z,7e,14beta,17alpha)-17-[(2s,4s)-4-(2-hydroxy-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-9,10-secoandrosta-5,7,10-triene-1,3-diol
CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4N	COW	anthraniloyl-coenzyme a
Cc1onc(c2ccccc2)c1c3ccc(cc3)[S](N)(=O)=O	COX	4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonamide
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N-][C@H]1C(=C3[C@@H](CCC(N)=O)C(C)(C)[C@@H]4C=C5[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@H]6[N@@]5[Co++](CCCCCn7cnc8c(N)ncnc78)([N@@]34)[N@@]9C(=C6C)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]29C)C)O[P](O)(=O)O[C@H]%10[C@@H](O)[C@H](O[C@@H]%10CO)n%11cnc%12cc(C)c(C)cc%11%12	COY	co-(adenin-9-yl-pentyl)-cobalamin
CC(C)(CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCS	COZ	coenzyme a
NC(=O)O[P](O)(O)=O	CP	phosphoric acid mono(formamide)ester
CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15)[C@@](O)(CC)C(=O)OC4	CP0	(4s)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1h-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl 1,4'-bipiperidine-1'-carboxylate
CNCCN(CC(O)=O)C(=O)CN1C=CC(=NC1=O)N	CP1	2-(methylamino)-ethylglycine-carbonylmethylene-cytosine
C[C@H](Cl)CCl	CP2	1,2-dichloro-propane
Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C	CP3	coproporphyrinogen iii
Clc1ccc2[nH]c(cc2c1)C(=O)NCCOCCOCCNC(=O)c3[nH]c4ccc(Cl)cc4c3	CP4	bis[5-chloro-1h-indol-2-yl-carbonyl-aminoethyl]-ethylene glycol
[O-]C(=O)C(=C\O[P](=O)=O)/c1ccccc1	CP5	(2z)-3-{[oxido(oxo)phosphino]oxy}-2-phenylacrylate
CCc1nc(N)nc(N)c1c2ccc(Cl)cc2	CP6	5-(4-chloro-phenyl)-6-ethyl-pyrimidine-2,4-diamine
CCc1nc(N)nc(N)c1c2ccccc2	CP7	6-ethyl-5-phenylpyrimidine-2,4-diamine
CN1c2ccc(cc2C[S]1(=O)=O)[C@H]3CN(Cc4ccccc4)C(=O)CO3	CP8	2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl) ethyl-4-(4'-ethoxy [1,1'-biphenyl]-4-yl)-4-oxobutanoic acid
Cc1nc2cnccc2n1c3ccc(CN4C(=O)Sc5ccccc45)cc3	CP9	3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)benzyl]-3h-benzothiazol-2-one
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O[P@@](O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](CO)O2	CPA	2'-deoxycytidine-2'-deoxyadenosine-3',5'-monophosphate
CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl	CPB	2-(2-chloro-phenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methyl-piperidin-4-yl)-4h-benzopyran-4-one
CN[C@]1(C[C@@H]1C)C(O)=O	CPC	2-methyl-1-methylamino-cyclopropane carboxylic acid
CCNC(=O)N(CCCN(C)C)[P@](=O)(Cc1ccc(NC(=O)C(F)(F)F)cc1)O[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)c2ccc(cc2)[N+]([O-])=O	CPD	[1-(3-dimethylamino-propyl)-3-ethyl-ureido]-[4-(2,2,2-trifluoro-acetylamino)-benzyl]phosphinic acid-2-(2,2-dihydro-acetylamino)-3-hydroxy-1-(4-nitrophenyl)-propyl ester
OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O	CPF	1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	CPG	guanosine-5'-phosphate
CO[C@@H]([C@@H]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)[C@H]1O)C(=O)[C@@H](O)[C@@H](C)O	CPH	(1s)-5-deoxy-1-o-methyl-1-c-[(2r,3s)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-d-xylulose
OC(=O)[C@H]1CCCCN1	CPI	6-carboxypiperidine
C[C@]1(OC[C@@H](CO1)OC(=O)NCCNC(=O)O[C@H]2CO[C@](C)(OC2)C(O)=O)C(O)=O	CPJ	bis-1,2-{[(z)-2-carboxy-2-methyl-1,3-dioxane]-5-yloxycarbamoyl}-ethane
C[C@@]1(OC[C@H](CO1)OC(=O)N2CCN(CC2)C(=O)O[C@H]3CO[C@](C)(OC3)C(O)=O)C(O)=O	CPK	bis-1,2-{[(z)-2carboxy-2-methyl-1,3-dioxane]-5-yloxycarbonyl}-piperazine
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C/C=C\CCCCC	CPL	1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine
C[S](=N)(=N)C[C@@H](Cc1ccccc1)C(O)=O	CPM	s-(2-carboxy-3-phenylpropyl)thiodiimine-s-methane
NC1=NC(=O)N(CC(=O)N(CC[NH3+])CC(O)=O)C=C1	CPN	2-aminoethylglycine-carbonylmethylene-cytosine
CC(=O)N[C@@H]1CCC[N@]2O[Fe]3|45(|O=C(\C=C(/C)CCO)[N@](CCC[C@@H]6NC(=O)[C@H](CCC[N@](O3)C(=O|4)\C=C(C)\CCOC1=O)NC6=O)O5)|O=C2\C=C(C)\CCO	CPO	coprogen
C[C@@H](CC1CC1)C=O	CPP	2-cyclopropylmethylenepropanal
C[C@H](CCC(=O)N(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	CPQ	n,n-bis(3-d-gluconamidopropyl)deoxycholamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(Cl)[nH+]cnc23	CPR	6-chloropurine riboside, 5'-monophosphate
C[C@H](CCC(=O)NCCC[N+](C)(C)CCC[S]([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	CPS	3-[(3-cholamidopropyl)dimethylammonio]-1-propanesulfonate
N|[Pt](|N)(Cl)Cl	CPT	cisplatin
O=C(NCCCc1ccccc1)NC2CCCCC2	CPU	n-cyclohexyl-n'-(propyl)phenyl urea
CC(C)[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(O)=O	CPV	5-amino-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoic acid
N[C@@H](CN1C(=O)NC(=O)C2=C1CCC2)C(O)=O	CPW	(s)-2-amino-3-(1,3,5,7-pentahydro-2,4-dioxo-cyclopenta[e]pyrimidin-1-yl) proionic acid
CC(C)[C@H](NC(=O)NC1CCCC1)C(=O)N2CC[C@H](NC(=O)C3CC3)[C@H]2C4(CCC4)C=O	CPX	n-[(2r,3s)-1-((2s)-2-{[(cyclopentylamino)carbonyl]amino}-3-methylbutanoyl)-2-(1-formyl-1-cyclobutyl)pyrrolidinyl]cyclopropanecarboxamide
N[C@@H](CC1CCCCC1)[C@@H](O)CN2C=CC=CC2=O	CPY	1-(3-amino-4-cyclohexyl-2-hydroxybutyl)pyridin-2(1h)-one
Clc1ccc(cc1)c2[nH]cnc2	CPZ	4-(4-chlorophenyl)imidazole
Cc1ccc(cc1c2ccn3c(c2)nnc3C(C)(C)C)C(=O)NC4CC4	CQ0	3-(3-tert-butyl[1,2,4]triazolo[4,3-a]pyridin-7-yl)-n-cyclopropyl-4-methylbenzamide
C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(cc2)N=[N+]=[N-])C(=O)N1CC(O)=O	CQ1	[(4z)-2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-(4-azidobenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(N)cc2)C(=O)N1CC(O)=O	CQ2	{(4z)-4-(4-aminobenzylidene)-2-[(1r,2r)-1-amino-2-hydroxypropyl]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
CCC(=O)Nc1ccccc1Nc2nc(NC3CCOCC3)ncc2Cl	CQ3	n-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
[O-][Cr]([O-])(=O)=O	CQ4	chromate
C[C@H](CC(=O)N1CCC(O)(CC1)CN2C=NC(=CC2=O)NCCN3CCCC3)c4ccccc4	CQ5	3-[[4-oxidanyl-1-[(3~{r})-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one
CC[S](=O)(=O)N1CCc2cnc(NC3CCOCC3)nc2C1	CQ6	7-ethylsulfonyl-n-(oxan-4-yl)-6,8-dihydro-5h-pyrido[3,4-d]pyrimidin-2-amine
CNC(=O)c1ccc(Nc2nc3[nH]cc(c4ccc5nc(C)oc5c4)c3c(OC6CCCC6)n2)c(OC)c1	CQ7	4-{[4-(cyclopentyloxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7h-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxy-n-methylbenzamide
CNC(=O)c1ccccc1Nc2cc(NC3CCOCC3)ncc2Cl	CQ8	2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-n-methyl-benzamide
CN1C(=O)c2ccccc2NC(=O)[C@@]13O[C@H]3c4ccccc4	CQ9	(3~{r},3'~{s})-4-methyl-3'-phenyl-spiro[1~{h}-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione
CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O	CQA	4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol
CC(C)C[C@H](NC(=O)O[C@@H](CCC(O)=O)C(O)=O)C(O)=O	CQB	(2~{s})-2-[[(2~{s})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid
CN1N=C(C)C(=C(O)/c2ccc3C(=O)N(Cc4ccccc4)C(=O)c3c2)\C1=O	CQC	5-[(~{z})-(1,3-dimethyl-5-oxidanylidene-pyrazol-4-ylidene)-oxidanyl-methyl]-2-(phenylmethyl)isoindole-1,3-dione
ClC1=C(NCCN2CCOCC2)C(=O)c3ncccc3C1=O	CQD	6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione
CC(=O)Nc1cc(ccn1)c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)C5CCN(CC5)C6CC6	CQE	n-{4-[2-(1-cyclopropylpiperidin-4-yl)-4-(3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-5-yl]pyridin-2-yl}acetamide
Cn1cc(cn1)c2ccc3n4c(C)nnc4CC[C@@H](Nc5ccc(Cl)cc5)c3c2	CQF	(6~{r})-~{n}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{h}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
Oc1ccncc1	CQG	pyridin-4-ol
CCCc1ccccc1NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(CC3=[S+]C(=O)N=C3[O-])cc2	CQH	5-[[4-[[(2~{s})-4-methyl-1-oxidanylidene-1-[(2-propylphenyl)amino]pentan-2-yl]carbamoyl]phenyl]methyl]-2-oxidanylidene-1,3-thiazol-1-ium-4-olate
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCC	CQI	[(2~{s},3~{s},4~{s},5~{r},6~{s})-6-[(2~{s})-3-butanoyloxy-2-heptanoyloxy-propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid
Cc1ccnc(O)c1	CQJ	4-methylpyridin-2-ol
ONC(=O)c1cc(ccn1)c2n[nH]nn2	CQK	~{n}-oxidanyl-4-(2~{h}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
Oc1c(I)cc(Cl)c2cccnc12	CQL	5-chloro-7-iodoquinolin-8-ol
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C(O)=O	CQM	citramalyl-coa
CC(C)COC[C@@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3	CQN	bepridil
COc1ccc2nc3ccc(OC)cc3c(SCCCN)c2c1	CQO	3-(2,7-dimethoxyacridin-9-yl)sulfanylpropan-1-amine
Clc1ccc(CO[C@H]2CN[C@H](CN[S](=O)(=O)c3cccc4cnccc34)C2)cc1	CQP	(4r,2s)-5'-(4-(4-chlorobenzyloxy)pyrrolidin-2-ylmethanesulfonyl)isoquinoline
CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(Nc3nccc(n3)c4cccnc4)c2	CQQ	4-{[4-(dimethylamino)butanoyl]amino}-n-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
NCC1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O	CQR	[(4z)-2-(aminomethyl)-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
Nc1ncnc2n(CC(=O)NCCc3ccc(cc3)[S](N)(=O)=O)cnc12	CQS	2-(6-amino-9h-purin-9-yl)-n-[2-(4-sulfamoylphenyl)ethyl]acetamide
O=C(NCCCN1CCOCC1)c2cc(ccn2)c3n[nH]nn3	CQT	~{n}-(3-morpholin-4-ylpropyl)-4-(2~{h}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
Cc1[nH]c(nn1)c2ccccc2Nc3ncnc4[nH]ccc34	CQU	n-[2-(5-methyl-4h-1,2,4-triazol-3-yl)phenyl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CCCCc1ccc(nc1)C(O)=O	CQV	5-butylpyridine-2-carboxylic acid
Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12	CQW	5-(5-chloro-7h-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1h-imidazo[4,5-c]pyridine
CCCCCCCCCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	CQX	(2s,3s,4s,5s,6r)-2-(2-decoxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+]([O-])=O	CQY	(3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone
OCCCNc1cc(ccn1)C(O)=O	CQZ	2-(3-oxidanylpropylamino)pyridine-4-carboxylic acid
[Cr+3]	CR	chromium ion
CC(C)CC1=N[C@](O)([C@@H](N)[C@@H](C)O)N(CC(O)=O)C1=O	CR0	[2-(1-amino-2-hydroxypropyl)-2-hydroxy-4-isobutyl-5-oxo-2,5-dihydro-1h-imidazol-1-yl]acetaldehyde
COC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	CR1	n-(methoxycarbonyl)-beta-d-glucopyranosylamine
NCC1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O	CR2	{(4z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cccc(OC4CCCC4)c3[O-]	CR3	2-{5-[amino(iminio)methyl]-1h-indol-2-yl}-6-(cyclopentyloxy)benzenolate
NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ccccc3[O-]	CR4	2-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}benzenolate
NC[C@@]1(O)NC(=O)C(=[N+]1CC(O)=O)O	CR5	(2r)-2-(aminomethyl)-2,4-dihydroxy-5-oxo-3-(2-oxoethyl)-2,5-dihydro-1h-imidazol-3-ium
CC(=O)N[C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(N)=O	CR6	1-deoxy-1-acetylamino-beta-d-gluco-2-heptulopyranosonamide
NCCCC[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O	CR7	[(4z)-2-[(1s)-1,5-diaminopentyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
N[C@@H](Cc1[nH]cnc1)c2nc(C=C3C=CC(=O)C=C3)c([O-])n2CC(O)=O	CR8	2-[1-amino-2-(1h-imidazol-5-yl)ethyl]-1-(carboxymethyl)-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-1h-imidazol-5-olate
C[C@H]1CCCC[C@@H]1Oc2cccc(c2[O-])c3[nH]c4cc(F)c(cc4n3)C(N)=[NH2+]	CR9	2-{5-[amino(iminio)methyl]-6-fluoro-1h-benzimidazol-2-yl}-6-[(2-methylcyclohexyl)oxy]benzenolate
COC(=O)N[C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(N)=O	CRA	1-deoxy-1-methoxycarbamido-beta-d-gluco-2-heptulopyranosonamide
O[C@@H]1C[C@@](O)(C[C@H](C[P](O)(O)=O)[C@H]1O)C(O)=O	CRB	[1r-(1alpha,3beta,4alpha,5beta)]-5-(phosphonomethyl)-1,3,4-trihydroxycyclohexane-1-carboxylic acid
CCCCCCCCCC(O)=O	CRC	capric acid
C\C=C\C=O	CRD	(2e)-but-2-enal
CC(=C)[C@@H]1CC\C(=C/CC\C(=C\C1)C)C	CRE	germacrene a
C[C@@H](O)[C@H](N)C1=N\C(=C/c2c[nH]c3ccccc23)C(=O)N1CC(O)=O	CRF	[(4z)-2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-(1h-indol-3-ylmethylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
C[C@@H](O)[C@H](N)C1=N\C(=C/c2c[nH]cn2)C(=O)N1CC(O)=O	CRG	[2-(1-amino-2-hydroxy-propyl)-4-(3h-imidazol-4-ylmethylene)-5-oxo-4,5-dihydro-imidazol-1-yl]-acetic acid
CO[C@@H]([C@H]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[C@@H](O)[C@@H](C)O	CRH	1,2-hydro-1-oxy-3,4-hydro-3-(1-methoxy-2-oxy-3,4-dihydroxypentyl)-8,9-dihyroxy-7-methylanthracene
CN(C)C(=O)c1cc(NC(=O)c2ccc(C)cc2)cc(c1)c3ccc(cc3)C(=O)NO	CRI	5-(4-methyl-benzoylamino)-biphenyl-3,4'-dicarboxylic acid 3-dimethylamide-4'-hydroxyamide
Fc1ccc(cc1)[C@H](N[C@@H](C[S](=O)(=O)C[C@@H]2CCC(=O)N2)C(=O)NC3(CC3)C#N)C(F)(F)F	CRJ	n-(1-cyanocyclopropyl)-3-({[(2s)-5-oxopyrrolidin-2-yl]methyl}sulfonyl)-n~2~-[(1s)-2,2,2-trifluoro-1-(4-fluorophenyl)eth yl]-l-alaninamide
CSCCC(=O)C1=NC(=C/c2ccc([O-])cc2)/C(=O)N1CC(O)=O	CRK	4-{(z)-[2-[3-(methylsulfanyl)propanoyl]-5-oxo-1-(2-oxoethyl)-1,5-dihydro-4h-imidazol-4-ylidene]methyl}benzenolate
C[Si](C)(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NC2(CC[S](=O)(=O)CC2)C#N	CRL	n-{(1r)-2-[(4-cyano-1,1-dioxidotetrahydro-2h-thiopyran-4-yl)amino]-2-oxo-1-[(trimethylsilyl)methyl]ethyl}morpholine-4-carboxamide
OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C(=O)C(=NC2=C1NC(=O)NC2=O)CCC(O)=O	CRM	3-[8-((2s,3s,4r)-2,3,4,5-tetrahydroxypentyl)-2,4,7-trioxo-1,3,8-trihydropteridin-6-yl]propanoic acid
CN(CC(O)=O)C(N)=N	CRN	n-[(e)-amino(imino)methyl]-n-methylglycine
C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O	CRO	{2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)c2ccc(Cl)cc2	CRP	((1rs,3sr)-2,2-dichloro-n-[(r)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide
NC(=O)CCC(=N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O	CRQ	[2-(3-carbamoyl-1-imino-propyl)-4-(4-hydroxy-benzylidene)-5-oxo-4,5-dihydro-imidazol-1-yl]-acetic acid
OC(=O)c1[nH]c(C(O)=O)c(c2c[nH]c3ccccc23)c1c4c[nH]c5ccccc45	CRR	3,4-di-1h-indol-3-yl-1h-pyrrole-2,5-dicarboxylic acid
Cc1cccc(O)c1	CRS	m-cresol
COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)OC	CRT	spirilloxanthin
OC(=O)CCC(=N)C1=N\C(=C\c2ccc(O)cc2)C(=O)N1CC(O)=O	CRU	4-[(4z)-1-(carboxymethyl)-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-2-yl]-4-iminobutanoic acid
NCC1(CC1)NC(=O)[C@H](C[S](=O)(=O)Cc2ccccc2)N[C@@H](c3ccc(O)cc3)C(F)(F)F	CRV	n-[1-(aminomethyl)cyclopropyl]-3-(benzylsulfonyl)-n~2~-[(1s)-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]-l-alaninamide
C[C@H](N)C1=NC(=C)C(=O)N1CC(O)=O	CRW	[2-(1-aminoethyl)-4-methylene-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
C[C@H](N)[C@@]1(O)NC(=C)C(=O)N1CC(O)=O	CRX	[2-(1-aminoethyl)-2-hydroxy-4-methylene-5-oxoimidazolidin-1-yl]acetic acid
OCC(O)CO	CRY	propane-1,2,3-triol
OC(=O)CCCn1c2ccccc2c3ccccc13	CRZ	4-(9h-carbazol-9-yl)butanoic acid
[Cs+]	CS	cesium ion
N[C@@H](CSCCO)C(O)=O	CS0	s-(2-hydroxyethyl)-l-cysteine
N[C@@H](CSSc1ccccc1N)C(O)=O	CS1	s-(2-anilinyl-sulfanyl)-cysteine
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O	CS2	d-mannonic acid
N[C@@H](CSCCC(=O)c1sccc1)C(O)=O	CS3	s-[3-oxo-3-(2-thienyl)propyl]-l-cysteine
N[C@@H](CSCCC(=O)c1ccc(Cl)c(Cl)c1)C(O)=O	CS4	s-[3-(3,4-dichlorophenyl)-3-oxopropyl]-l-cysteine
CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cccc(OC)c3	CS5	n'-{(1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-methyl-n,n-dipropylisophthalamide
CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]3C[C@H](CN3)OCc4ccccc4	CS7	n'-[(1s,2r)-2-[(2r,4r)-4-(benzyloxy)pyrrolidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-n,n-dipropylisophthalamide
CCCCCSCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	CS8	3-thiaoctanoyl-coenzyme a
CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]3C[C@H](CN3)Oc4ccccc4	CS9	n'-{(1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2r,4r)-4-phenoxypyrrolidin-2-yl]ethyl}-5-methyl-n,n-dipropylisophthalamide
CC(=O)CSC[C@H](N)C(O)=O	CSA	s-acetonylcysteine
N[C@@H](CS[Pb+])C(O)=O	CSB	cys bound to lead ion
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H]([NH3+])C(O)=O)C2=O)C(O)=O	CSC	4-(3-acetoxymethyl-2-carboxy-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-en-7-ylcarbamoyl)-1-carboxy-butyl-ammonium
N[C@@H](C[S](O)=O)C(O)=O	CSD	3-sulfinoalanine
N[C@@H](C[SeH])C(O)=O	CSE	selenocysteine
CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@](O[C@H]1[C@H](O)[C@H](O)CO)(O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N)C(O)=O	CSF	cytidine-5'-monophosphate-3-fluoro-n-acetyl-neuraminic acid
N[C@@H]1[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N	CSG	2'-amino-2'-deoxycytidine 5'-(tetrahydrogen triphosphate)
N[C@@H](CO)[C@H]1N[C@@H](Cc2c[nH]cn2)C(=O)N1CC(O)=O	CSH	[2-(2-hydroxy-1-methyl-ethyl)-4-(1h-imidazol-4-ylmethyl)-5-oxo-imidazolidin-1-yl]-acetic acid
OC(=O)N[C@@H]([C@H]1CCNC(=N)N1)C(O)=O	CSI	amino-(2-imino-hexahydro-pyrimidin-4-yl)-acetic acid
N[C@@H](CSC(=O)c1ccccc1N)C(O)=O	CSJ	s-[(2-aminophenyl)carbonyl]-l-cysteine
C[Se]SC[C@H](N)C(O)=O	CSK	s-(methylselanyl)-l-cysteine
C[Se][C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N	CSL	(d)-2'-methylselenyl-2'-deoxycytidine-5'-phosphate
COC[C@@H]1O[C@@H]2[C@H](O)[C@@]1(CO[P](O)(O)=O)O[C@H]2N3C=CC(=O)NC3=O	CSM	1-{2,5-anhydro-6-o-methyl-4-[(phosphonooxy)methyl]-alpha-l-mannofuranosyl}pyrimidine-2,4(1h,3h)-dione
Oc1ccc(cc1O[S](O)(=O)=O)[N+]([O-])=O	CSN	n,4-dihydroxy-n-oxo-3-(sulfooxy)benzenaminium
N[C@@H](CSO)C(O)=O	CSO	s-hydroxycysteine
N[C@@H](CS[P](O)(O)=O)C(O)=O	CSP	s-phosphocysteine
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O[P@@](S)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@H]2O	CSQ	o-[(2r,3s,4r,5r)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] o-{[(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl} hydrogen (r)-phosphorothioate
N[C@@H](CS[As](O)(O)=O)C(O)=O	CSR	s-arsonocysteine
N[C@@H](CSS)C(O)=O	CSS	s-mercaptocysteine
N[C@@H](CS[S](O)(=O)=O)C(O)=O	CSU	cysteine-s-sulfonic acid
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O[P@](S)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@H]2O	CSV	o-[(2r,3s,4r,5r)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] o-{[(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl} hydrogen (s)-phosphorothioate
N[C@@H](C[S](O)=O)C(O)=O	CSW	cysteine-s-dioxide
N[C@@H](C[S@@H]=O)C(O)=O	CSX	s-oxy cysteine
N[C@@H](CO)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O	CSY	[(4z)-2-[(1r)-1-amino-2-hydroxyethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
N[C@@H](CS[SeH])C(O)=O	CSZ	s-selanyl cysteine
O=C(NC1CCCC1)C(=O)Nc2sccn2	CT0	n1-cyclopentyl-n2-(thiazol-2-yl)oxalamide
CCCC[C@H](NC(=O)O[C@H](Cc1ccccc1)C(C)C)C=O	CT1	(1r)-2-methyl-1-(phenylmethyl)propyl[(1s)-1-formylpentyl]carbamate
CCCC[C@H](NC(=O)OC1(CCCC1)Cc2ccccc2)C=O	CT2	1-(phenylmethyl)cyclopentyl[(1s)-1-formylpentyl]carbamate
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1O	CT3	beta-d-glucopyranosyl-(1->4)-beta-d-glucopyranosyl-(1->4)-beta-d-glucopyranose
CNC(/NCc1sc(Cl)nc1)=N\[N+]([O-])=O	CT4	1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine
CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccc4OCCOc4c3	CT5	4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1h-pyrazol-5-yl]-6-ethylbenzene-1,3-diol
Brc1cccc(c1)c2cc(NCc3ccncc3)n4nccc4n2	CT6	(5z)-5-(3-bromocyclohexa-2,5-dien-1-ylidene)-n-(pyridin-4-ylmethyl)-1,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine
C[S](=O)(=O)c1ccc(Nc2cc(Cl)nc3ccnn23)cc1	CT7	(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-(4-methanesulfonylphenyl)amine
Brc1cccc(c1)c2cc(NCc3ccncc3)[n+]4[nH]cnc4n2	CT8	(5z)-5-(3-bromocyclohexa-2,5-dien-1-ylidene)-n-(pyridin-4-ylmethyl)-1,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CC(C)c1cnn2c(Nc3ccc(cc3)[S](=O)(=O)N(C)C)cc(N[C@H]4CC[C@H](N)CC4)nc12	CT9	4-[5-(trans-4-aminocyclohexylamino)-3-isopropylpyrazolo[1,5-a]pyrimidin-7-ylamino]-n,n-dimethylbenzenesulfonamide
NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)\C=C\[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)C1=O)NC=O	CTA	cyclotheonamide a
OB(O)CNC(=O)Cc1sccc1	CTB	n-2-thiophen-2-yl-acetamide boronic acid
CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O	CTC	7-chlorotetracycline
NC1=CC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O	CTD	3-deazacytidine
N[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O	CTE	7-chlorotryptophan
COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O)CC#N	CTF	(17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate
C[C@@]1(O)[C@H](O)N([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	CTG	(5r,6s)-5,6-dihydro-5,6-dihydroxythymidine-5'-monophosphate
N[C@@H]([C@H](O)CCl)C(O)=O	CTH	4-chlorothreonine
COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC	CTI	1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)C[n+]2ccccc2)C(O)=O)c3csc(N)n3)C(O)=O	CTJ	1-({(2r)-2-[(1r)-1-{[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2h-1,3-thiazin-5-yl}methyl)pyridinium
C[S](=O)(=O)NCCNc1cc(ccn1)C(O)=O	CTK	2-[2-(methylsulfonylamino)ethylamino]pyridine-4-carboxylic acid
N[C@H]1CCc2ccccc2[C@H]1O	CTL	cis-(1r,2s)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol
CCO[C@@H](Cc1ccc(OCc2csc(n2)c3ccc(Cl)cc3)cc1C)C(O)=O	CTM	(2s)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O	CTN	4-amino-1-beta-d-ribofuranosyl-2(1h)-pyrimidinone
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	CTO	triacetylchitotriose
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O	CTP	cytidine-5'-triphosphate
CCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC[C@H]2O[C@@H](O[P](O)(O)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2O)O[C@H](CO[C@@]3(C[C@@H](O)[C@H](O)[C@@H](O3)[C@H](O)CO)C(O)=O)[C@H]1O[P](O)(O)=O	CTQ	(2~{r},4~{r},5~{s},6~{s})-6-[(1~{r})-1,2-bis(oxidanyl)ethyl]-2-[[(2~{r},3~{s},4~{s},5~{r},6~{s})-5-[[(3~{r})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{r},3~{r},4~{r},5~{s},6~{s})-3-oxidanyl-5-[[(3~{r})-3-oxidanyltetradecanoyl]amino]-4-[(3~{r})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{s})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1O	CTR	cellotriose
O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12	CTS	castanospermine
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]1O	CTT	beta-d-glucopyranosyl-(1->4)-beta-d-glucopyranosyl-(1->4)-beta-d-glucopyranosyl-(1->4)-beta-d-glucopyranose
CC(/C1=NOC(=O)N1)=C\2c3ccc(Cc4n5cccc(Cl)c5nc4C6CC6)cc3COc7cc(F)ccc\27	CTU	3-[(1~{e})-1-[8-[(8-chloranyl-2-cyclopropyl-imidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoranyl-6~{h}-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4~{h}-1,2,4-oxadiazol-5-one
CC(C)=CCC\C(C)=C/C#N	CTV	(2z)-3,7-dimethylocta-2,6-dienenitrile
OC(=O)CC[C@H](N[P](O)(=O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O)=O	CTW	n-(4-fluorobenzoyl)-l-gamma-glutamyl-5-{[(s)-{[(1s)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-l-norvaline
CC/C(c1ccccc1)=C(c2ccccc2)/c3ccc(OCCN(C)C)cc3	CTX	(z)-2-[4-(1,2)-diphenyl-1-butenyl)-phenoxy]-n,n-dimethylethanamine
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	CTY	clarithromycin
Oc1ccc(C[C@@]2(O)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C2=O)cc1	CTZ	c2-hydroxy-coelenterazine
[Cu++]	CU	copper (ii) ion
O[C@H]1CO[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@H]1O	CU0	[(2~{r},3~{s},4~{s})-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
[Cu+]	CU1	copper (i) ion
[Cu+3]	CU3	copper (iii) ion
C[S](=O)(=O)c1ccc(cc1)c2nn(cc2C(=O)Nc3cccc(F)c3)c4ccc(cc4)C#N	CU4	1-(4-cyanophenyl)-n-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1h-pyrazole-4-carboxamide
COc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c3ccccc3	CU5	s-dihydrowogonin
O.O.[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4	CU6	[cuii(biot-et-dpea)]2+
OC[C@H](O)CO[P](O)(=O)OC[C@H](O)CO	CU7	(2r)-2,3-dihydroxypropyl (2s)-2,3-dihydroxypropyl hydrogen phosphate
Cc1cccc(c1)c2ccnc3n2ncc3C(N)=O	CU8	7-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
COc1ccc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[C@H]6c7cc(Oc1c2)c(OC)cc7CC[N+]6(C)C)cc5	CU9	6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium
[Cu][Cu]	CUA	dinuclear copper ion
CCCCN([Cu+])[C@@]12O[Mo+4]1(=O)S2	CUB	cu(i)-s-mo(iv)(=o)o-nbic cluster
N[C@@H](C1CCCCC1)C(O)=O	CUC	cyclohexylglycyl 
N[C@H](CN1C=CC(=NC1=O)N)C(O)=O	CUD	3-(4-amino-2-oxopyrimidin-1(2h)-yl)-d-alanine
Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1	CUE	coumestrol
Fc1cc2N|3=Cc4ccc(OCCN5CCCCC5)cc4O[Cu]|6|3Oc7cc(OCCN8CCCCC8)ccc7C=N|6c2cc1F	CUF	[2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappan)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappao}(2-)]copper (ii)
CO/N=C(/C(=O)N[C@H]([C@@H]1NC(=C(CO)CS1)C(O)=O)C(O)=O)c2csc(N)n2	CUG	(2r)-2-[(s)-{[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-(hydroxymethyl)-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
Oc1ccc(c(O)c1O)C(=O)c2ccccc2	CUH	2,3,4-trihydroxybenzophenone
[Cu][S]1([Cu])[Cu]S[Cu]1	CUK	[4cu:2s] cluster
Cl[Cu]Cl	CUL	copper (ii) chloride
O[Mo+6](=O)S[Cu+]	CUM	cu(i)-s-mo(vi)(=o)oh cluster
O[Mo+4](=O)S[Cu+]	CUN	cu(i)-s-mo(iv)(=o)oh cluster
O1[Cu]O[Cu]1	CUO	cu2-o2 cluster
O=C1O[Cu]Oc2ccccc2C=N[C@H]1Cc3ccccc3	CUP	(n-salicyliden-l-phenylalanato)-copper(ii)
Oc1ccc(cc1O)C(=O)c2ccccc2	CUQ	[3,4-bis(oxidanyl)phenyl]-phenyl-methanone
COc1cc(/C=C/C(O)=C/C(=O)\C=C/c2ccc(O)c(OC)c2)ccc1O	CUR	(1z,4z,6e)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CC(C)C[C@@H]1N=Cc2ccccc2O[Cu]OC1=O	CUS	(n-salicyliden-l-leucinato)-copper(ii)
Oc1ccc(c(O)c1)C(=O)c2ccccc2	CUT	[2,4-bis(oxidanyl)phenyl]-phenyl-methanone
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)C[C@H]3O	CUU	[(2~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate
[Ni].[Fe]S[Fe]1S[Fe]S[Fe]S1	CUV	fe(4)-ni(1)-s(4) cluster, oxidized
NCCC[C@@H](O)[C@H](N)C(O)=O	CUW	(2~{s},3~{r})-2,6-bis(azanyl)-3-oxidanyl-hexanoic acid
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1[C@H](O)c2ccc(Cl)cc2)n3ccc4c(NCC=O)ncnc34	CUX	2-[[7-[(2~{r},3~{r},4~{s},5~{r})-5-[(~{r})-(4-chlorophenyl)-oxidanyl-methyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethanal
CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC	CUY	tetracosyl octadecanoate
[Cu]|12|[Cu]|34|[Cu]5|[Cu]|1|3[S]245	CUZ	(mu-4-sulfido)-tetra-nuclear copper ion
CCC1=C(C)C2=Cc3n4[Rh][N@]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C)c3CC)C(=C6CCC(O)=O)C)C	CV0	mesoporphyrin ix containing rh
Nc1c2nc(Br)n3[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)[n+]1cnc23)[C@@H](O)[C@H]4O	CV1	(2r,3r,4s,5r,13r,14s,15r,16r)-24-amino-18-bromo-3,4,14,15-tetrahydroxy-7,9,11,25,26-pentaoxa-17,19,22-triaza-1-azonia-8 ,10-diphosphapentacyclo[18.3.1.1^2,5^.1^13,16^.0^17,21^]hexacosa-1(24),18,20,22-tetraene-8,10-diolate 8,10-dioxide
N[C@H](C(=C)c1ccccc1)[P](O)(O)=O	CV2	(s)-(1-amino-2phenylallyl)phosphonic acid
CN1C(=O)c2ccccc2NC(=O)\C1=C\c3ccc(cc3)C(F)(F)F	CV3	(3~{z})-4-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-1~{h}-1,4-benzodiazepine-2,5-dione
CN[S](=O)(=O)c1cccc(Nc2cc(Nc3ccc(cc3)C(F)(F)F)ncn2)c1	CV4	n-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide
COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[C@@H](CC(O)=O)c4ccccc4)c3C2)c5ccccc15	CV5	(3~{s})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{h}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
CC(C)(CO)c1cc2cc(NC(=O)C3(CC3)c4ccc5OC(F)(F)Oc5c4)c(F)cc2n1C[C@@H](O)CO	CV6	tezacaftor
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]5O[C@H](O[C@@]25C(=O)CO)C6CCCCC6	CV7	desisobuytyryl ciclesonide
COc1ccc(/C=N/OCC(=O)N2C[C@H](C)O[C@H](C)C2)cc1OC3CCCC3	CV8	2-[(~{e})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-1-[(2~{r},6~{s})-2,6-dimethylmorpholin-4-yl]ethanone
CO[C@@H]1C[C@H](O)\C=C\C=C\C=C/[C@H](C)[C@@H](OC(=O)\C=C/C=C/C=C\C(=C\[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](OC)[C@H]2OC)\C=C\C=C/c3coc(n3)[C@@H]1C)C)[C@@H](C)[C@@H](O)C[C@H](C)O	CV9	(2~{r},3~{r},5~{s},6~{e},8~{e},10~{z},12~{s},13~{r},16~{z},18~{e},20~{z},22~{e},24~{r},25~{s},26~{e},28~{z})-13-[(2~{s},3~{s},5~{s})-3,5-bis(oxidanyl)hexan-2-yl]-25-[(2~{r},3~{r},4~{s},5~{r},6~{r})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-3-methoxy-2,12,22,24-tetramethyl-5-oxidanyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one
COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35	CVA	2-[(4-{5-[(4ar,8as)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}phenyl)formamido]-n-(2-hydroxyethyl)acetamide
OB(O)c1ccc(\C=C\C(O)=O)cc1	CVB	4-(carboxyvin-2-yl)phenylboronic acid
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@H]3O[V](O)(O)O[C@@H]23	CVC	[(1~{r},5~{r},6~{r},8~{r})-6-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,3-bis(oxidanyl)-2,4,7-trioxa-3$l^{4}-vanadabicyclo[3.3.0]octan-8-yl]methyl dihydrogen phosphate
COc1ccccc1OCCNC[C@H](O)COc2cccc3[nH]c4ccccc4c23	CVD	(2s)-1-(8h-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
C[C@@H](N1C(=O)N(C)C=C(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)C1=O)C(=O)N[C@H](CO)CC(O)=O	CVE	(3~{s})-3-[[(2~{r})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid
CC(=O)NCCc1ccc(cc1)c2cccc(c2)C(O)=O	CVF	3-[4-(2-acetamidoethyl)phenyl]benzoic acid
Cc1ccc(O)nn1	CVG	6-methylpyridazin-3-ol
CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](C)C	CVI	crystal violet
CCC(=O)N[C@@H](C)c1ccc(NC(=O)[C@H]2C[C@@H]2c3cccnc3)cc1	CVJ	(1s,2s)-n-{4-[(1s)-1-(propanoylamino)ethyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide
COc1cc(ccc1Nc2cccc(CN(C)C)c2)c3cccc4OCCOc34	CVK	4-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{n}-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-aniline
COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(C)C)C(=O)C4(C)C	CVL	5-[4-methoxy-3-[4-[4-(1~{h}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	CVM	cymal-4
FC(F)(F)c1cc(Nc2cccc3ONC(=O)c23)cc(c1)C(F)(F)F	CVN	4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one
NCC1(F)CCN(CC1)C(=O)OCC2CCNCC2	CVO	piperidin-4-ylmethyl 4-(aminomethyl)-4-fluoranyl-piperidine-1-carboxylate
O=C(NCc1cccnc1)Nc2ccc(CNC(=O)c3ccc(CN4CCNCC4)cc3)cc2	CVP	4-[(piperazin-1-yl)methyl]-n-{[4-({[(pyridin-3-yl)methyl]carbamoyl}amino)phenyl]methyl}benzamide
COc1cnccc1Nc2nc(ncc2OC)c3nn(Cc4c(F)cc(OCCO)cc4F)c5ccccc35	CVQ	2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
O[C@H]1[C@@H](O)[C@H]2C[C@@H]1CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=N)[N@]2C=Nc45	CVR	cyclic adenosine 5'-diphosphocarbocyclic ribose
COc1cc(cc(OC)c1OC)C(=O)N\N=C\c2cccc3ccccc23	CVT	3,4,5-trimethoxy-~{n}-[(~{e})-naphthalen-1-ylmethylideneamino]benzamide
C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO	CVU	l-fuculose open form
Oc1ccc2C[C@@H]3[C@@H]4C=C[C@@H](NC(=O)c5cccc(I)c5)[C@@H]6Oc1c2[C@]46CCN3CC7CC7	CVV	n-[(5alpha,6beta)-17-(cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-yl]-3-iodobenzamide
Cc1ccc2[nH]cc(CCN)c2c1	CVW	2-(5-methyl-1~{h}-indol-3-yl)ethanamine
CCCCO[P](C)(O)=O	CVX	o-butlylmethylphosphonic acid ester group
Cn1cc(cn1)c2n[nH]c3ccc(NC(=O)c4ccc(NC(=O)Nc5cc(ccc5F)C(F)(F)F)cc4C(F)(F)F)cc23	CVY	4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carbamoylamino]-~{n}-[3-(1-methylpyrazol-4-yl)-1~{h}-indazol-5-yl]-2-(trifluoromethyl)benzamide
CCN(CCCCCN1C(=CC(=O)N(\C=C\CCCN(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3ccccc3[N+]([O-])=O	CVZ	3-[(~{e})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione
FC1(CCN(CC1)C(=O)OCC2CCNCC2)CN[C@@H]3C[C@H]3c4ccccc4	CW0	piperidin-4-ylmethyl 4-fluoranyl-4-[[[(1~{r},2~{s})-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
COC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(COC)/C3=C/[C@@]4(C)CCC(=C24)C(C)C)[C@H](O)[C@H]5O[C@H]6O[C@@]15O[C@@]6(C)CCOC=O	CW1	cotylenin a
ClC(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl	CW2	n,n'-(octane-1,8-diyl)bis(2,2-dichloroacetamide)
CCCNc1ccc(cc1[N+]([O-])=O)C(O)=O	CW3	3-nitro-4-(propylamino)benzoic acid
CC1(C)OC(=O)c2ccccc2[C@H]1n3cncc3C=C	CW4	(4r)-4-(5-ethenyl-1h-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1h-2-benzopyran-1-one
CO[C@@H](C)c1n2nc(Cl)cc2ncc1NC(=O)Nc3cnc(c(Cl)c3)C(=O)N4CCCC4	CW5	1-[2-chloranyl-7-[(1~{s})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloranyl-6-pyrrolidin-1-ylcarbonyl-pyridin-3-yl)urea
CC(C)(c1ccc(O)cc1)c2ccc(O)c(F)c2	CW6	2-fluoranyl-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
COC[C@H]1O[C@H](O[C@H]2[C@H](O)C(=C)[C@@H]3CC[C@](O)(COC)[C@H]3C[C@@]4(C)CCC(=C24)C(C)C)[C@@H](O)[C@H]5O[C@H]6O[C@@]15O[C@@]6(C)[C@@H]7CO7	CW7	cotylenin a
N[C@@H](C1CCCCC1)C(=O)N2C[C@@H](F)C[C@H]2C#N	CW8	(2s,4s)-1-[(2s)-2-amino-2-cyclohexylacetyl]-4-fluoropyrrolidine-2-carbonitrile
COCCN(CCOC)c1nc(C)nc2n1nc(C)c2c3c(OC)cc(Br)cc3OC	CW9	8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{n},~{n}-bis(2-methoxyethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine
CC1(C)OC(=O)c2ccccc2[C@H]1n3cncc3C(F)F	CWA	(4r)-4-[5-(difluoromethyl)-1h-imidazol-1-yl]-3,3-dimethyl-3,4-dihydro-1h-2-benzopyran-1-one
CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)c3nn(C)c4ccccc34	CWB	1-methyl-n-[(1r,5s)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
CN(C)CCCC(=O)Nc1cncc(c1)c2cccc3[nH]ccc23	CWC	4-(dimethylamino)-n-[5-(1h-indol-4-yl)pyridin-3-yl]butanamide
N[C@@H](CN1C=C(Cl)C(=O)NC1=O)C(O)=O	CWD	3-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-l-alanine
Oc1ccc(cc1)[C@H]2CC(=O)c3c(O)cc(O)cc3O2	CWE	r-naringenin
C[C@H](N)CCCCCCC(O)=O	CWF	(8s)-8-azanylnonanoic acid
COc1nnc(c(C)c1C)c2ccc(Cl)cc2	CWG	3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine
C[C@H](CCNC(=O)[C@H](C)O)CC[C@@H](O)CC[C@@H](C)CC[C@@H](C[C@H]1O[C@H](O)[C@@H](C)C(=O)[C@@H]1C)OC(C)=O	CWH	[(2~{s},5~{r},8~{s},11~{s})-1-[(2~{r},3~{r},5~{r},6~{s})-3,5-dimethyl-6-oxidanyl-4-oxidanylidene-oxan-2-yl]-5,11-dimeth yl-8-oxidanyl-13-[[(2~{s})-2-oxidanylpropanoyl]amino]tridecan-2-yl] ethanoate
O[C@@H](CO[P](O)(O)=O)[C@H](O)[C@H](O)CO[P](O)(=O)OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	CWI	[(2~{r},3~{s},4~{s})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] [(2~{s},3~{r},4~{r})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] hydrogen phosphate
COc1ccc2[nH]c(C)cc2c1	CWJ	5-methoxy-2-methyl-1h-indole
OC[C@H]1O[C@H](Oc2ccc(cc2Cl)c3ccc(cc3)C#N)[C@@H](O)[C@@H](O)[C@@H]1O	CWK	3'-chloro-4'-(alpha-d-mannopyranosyloxy)biphenyl-4-carbonitrile
C[C@@H](N)[C@H](CCCCCC(O)=O)CC(O)=O	CWL	(3r)-3-[(1r)-1-azanylethyl]nonanedioic acid
Cc1[nH]c2c(O)cccc2n1	CWM	2-methyl-1h-benzimidazol-7-ol
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ncsc4C)cn3C)cn2C)cc1C(=O)NCCCC(=O)Nc5cn(C)c(n5)C(=O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C(=O)Nc8cn(C)c(c8)C(=O)NCCC(=O)NCCC[NH+](C)C	CWN	ntme polyamide
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]23O[W]456O[Co@@]78O[W]9%10O[W]%11%12O[W](O2)(O7)(O[W]%13%14O[W]%15(O4)O[W]%16%17%18O[PH]%19%20O[W]%21(O%11)(O%13)O[W]%22%23(O%19)O[W](O[W]%24(O[W](O[W]1(O8)(O9)O%24)(O5)O%16)O[W](O3)(O%10)(O%12)O%22)(O%17)O[W]%25%26(O%18)O[W]%27(O%15)(O%14)O[W](O%21)(O%23)(O%25)[O]%20%26%27)O6	CWO	 co(ii)-substituted wells-dawson
Cn1nc(C)cc1CNc2[nH]c3nc(C)ccc3n2	CWP	n-[(1,3-dimethyl-1h-pyrazol-5-yl)methyl]-5-methyl-3h-imidazo[4,5-b]pyridin-2-amine
C[NH+](C)CCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(O)c5n4	CWQ	2-[[(3~{r})-1-(2,3-dihydro-1~{h}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium
CC1=NCN(CC(O)=O)C1=O	CWR	(4-methyl-5-oxo-2,5-dihydro-1h-imidazol-1-yl)acetic acid
Cc1ccc2ncnc(N)c2c1	CWS	6-methylquinazolin-4-amine
CC(C)NC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1C	CWT	(5z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)imidazol-4-one
O[C@@H]1Cc2ccccc2[C@@H]1Cc3ccc4OCOc4c3C(O)=O	CWU	5-[[(1s,2r)-2-oxidanyl-2,3-dihydro-1h-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
Nc1nccc2cc(ccc12)c3cccc(c3)B(O)O	CWV	[3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid
CCNC(=O)Nc1cc(n2cc(Br)cn2)c(cn1)C(=O)Nc3cccnc3	CWW	4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{n}-pyridin-3-yl-pyridine-3-carboxamide
CN[S](=O)(=O)c1ccc(cc1)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2	CWX	4'-(alpha-d-mannopyranosyloxy)-biphenyl-4-methyl sulfonamide
COc1cccc(c1)C(=O)N[C@H]2C[C@](N)([C@H]3[C@@H]2[C@@H]3C(O)=O)C(O)=O	CWY	(1s,2s,4s,5r,6s)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
C(Cc1cccnc1)NCc2cccc(c2)c3cccc(CN4CCc5ncsc5C4)c3	CWZ	n-[[3-[3-(6,7-dihydro-4h-[1,3]thiazolo[5,4-c]pyridin-5-ylmethyl)phenyl]phenyl]methyl]-2-pyridin-3-yl-ethanamine
Nc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1	CX0	[(2~{r},3~{s},4~{r},5~{r})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)C(=O)[C@H](Cc3c[nH]cn3)NC(=O)OCc4ccccc4	CX1	n-[(benzyloxy)carbonyl]-l-histidyl-n-methyl-l-phenylalanyl-l-tyrosine
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)NCCS)O2	CX2	2'-deoxy-5'-o-{(r)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}cytidine
O=C1N(CCCN2CCN[Pt]NCC2)C(=O)c3cccc4cccc1c34	CX3	[2-(3-{bis[2-(amino-kappan)ethyl]amino-kappan}propyl)-1h-benzo[de]isoquinoline-1,3(2h)-dionato(2-)]platinum(1+)
Clc1ccc2c(NCC3CC3)ncnc2c1	CX4	7-chloro-n-(cyclopropylmethyl)quinazolin-4-amine
O=C(N1CCCCC1)c2ccc3nccnc3c2	CX5	piperidin-1-yl(quinoxalin-6-yl)methanone
O=C1N2CCC[C@H]2Oc3cc4OCCOc4cc13	CX6	2,3,6a,7,8,9-hexahydro-11h-[1,4]dioxino[2,3-g]pyrrolo[2,1-b][1,3]benzoxazin-11-one
COC[C@@]1(O)CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O)C3=C(CC[C@]3(C)\C=C1\2)C(C)C	CX7	cotylenol
O=C1N(CCCN2CCN3CCN[Pt]23)C(=O)c4cccc5cccc1c45	CX8	[2-{3-[(2-{[2-(amino-kappan)ethyl]amino-kappan}ethyl)amino-kappan]propyl}-1h-benzo[de]isoquinoline-1,3(2h)-dionato(3-)]platinum
Cn1cnc2N(C)C(=O)N(CCCN3C(=O)N(C)c4[nH]cnc4C3=O)C(=O)c12	CX9	3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-9h-purin-1-yl)propyl]purine-2,6-dione
N[S](=O)(=O)N[C@@H](Cc1ccccc1)C(O)=O	CXA	phenylalanine-n-sulfonamide
CO\N=C(/C(=O)NCB(O)O)c1csc(N)n1	CXB	[(2-amino-alpha-methoxyimino-4-thiazolylacetyl)amino]methylboronic acid
Nc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1	CXC	[[(2~{r},3~{s},4~{r},5~{r})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Fc1c(CNC(=O)c2[nH]cnc2Cl)ccc(Cl)c1Oc3cc(Cl)cc(c3)C#N	CXD	4-chloranyl-n-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-1h-imidazole-5-carboxamide
CCCCCCCCCCOCCOCCOCCOCCOCCO	CXE	pentaethylene glycol monodecyl ether
O=CNC1CCCCC1	CXF	cyclohexylformamide
CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(cc1)c2ccccc2)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C	CXG	methyl n-[(2s)-1-[2-[(4r)-5-[[(2s)-3,3-dimethyl-1-methylamino-1-oxo-butan-2-yl]amino]-4-hydroxy-5-oxo-4-(phenylmethyl)pentyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate
SCC(=O)Nc1ccc(Cl)c(Cl)c1	CXH	~{n}-(3,4-dichlorophenyl)-2-sulfanyl-ethanamide
NCCC1(COC1)c2ccccc2	CXI	2-(3-phenyloxetan-3-yl)ethanamine
O[C@H](C(O)=O)c1cc(F)cc(F)c1	CXJ	(2s)-(3,5-difluorophenyl)(hydroxy)acetic acid
OC1CCCCC1	CXL	cyclohexanol
CSCC[C@H](NC(O)=O)C(O)=O	CXM	n-carboxymethionine
Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O	CXN	cloxacillin
O=C1CCCCC1=O	CXO	cyclohexane-1,2-dione
OC(=O)CCC1CCCCC1	CXP	cyclohexane propionic acid
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(c3ccccc3)c4ccccc4	CXQ	benztropine
O[C@H]1[C@@H](O)[C@H]2O[C@@H]1CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=N)[N@]2C=Nc45	CXR	cyclic adenosine diphosphate-ribose
O[S](=O)(=O)CCCNC1CCCCC1	CXS	3-cyclohexyl-1-propylsulfonic acid
CC(C)CC(=O)O[C@H]1[C@H](O[C@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(O)=O)C(O)=O)[C@@H](O)C5=C)O[C@H](CO)[C@@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O	CXT	carboxyatractyloside
Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3	CXU	cloxacillin (open form)
Cc1onc(c2ccccc2Cl)c1C(=O)N[C@@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3	CXV	(2r,4s)-2-[(1s)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolid ine-4-carboxylic acid
Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc3ccccc3O)c1	CXW	2-({[2-({(3s,4s)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)ethyl]amino}methyl)phenol
CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13	CXX	3-(3-chloro-5h-dibenzo[b,f]azepin-5-yl)-n,n-dimethylpropan-1-amine
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O	CXY	cytidine-5'-diphospho-beta-d-xylose
Oc1cc(O)c(cc1Cl)c2noc3ccc(NCCN4CCOCC4)cc23	CXZ	4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol
N[C@@H](CSCCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1)C(O)=O	CY0	s-{3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl}-l-cysteine
CC(=O)NCSC[C@H](N)C(O)=O	CY1	acetamidomethylcysteine
N[C@@H](CS)C(N)=O	CY3	2-amino-3-mercapto-propionamide
CCCC(=O)SC[C@H](N)C(O)=O	CY4	s-butyryl-cystein
N[C@@H](CS)[C@H]1N=C(Cc2ccc(O)cc2)C(=O)N1CC(O)=O	CY5	[(2s)-2-[(1r)-1-amino-2-mercaptoethyl]-4-(4-hydroxybenzyl)-5-oxo-2,5-dihydro-1h-imidazol-1-yl]acetic acid
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C	CY6	n-((3s,6r)-6-((s,e)-4-ethoxycarbonyl-1-((s)-2-oxopyrrolidin-3-yl)but-3-en-2-ylcarbamoyl)-2,9-dimethyl-4-oxodec-8-en-3-yl)-5-methylisoxazole-3-carboxamide
CCOc1cc2NC=C(C#N)C(=Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C[C@@H](CN(C)C)SC[C@H](N)C(O)=O	CY7	s-{(1s)-3-{[(4z)-4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]imino}-3-cyano-7-ethoxy-1,4-dihydroquinolin-6-yl]amino}-1-[(dimethylamino)methyl]-3-oxopropyl}-l-cysteine
C[C@@H]1CN[C@H]2[C@@H](C)[C@@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C)O[C@@H]2C1	CY8	cyclopamine
C[C@H]1C/C=C/[C@H]2[C@H](O)C(=C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23[C@H](OC(C)=O)/C=C/[C@@](C)(O)C1=O	CY9	(3s,3ar,4s,6s,6ar,7e,10s,12r,13e,15r,15ar)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1h-cycloundeca[d]isoindol-15-yl acetate
[O].[O]	CYA	two oxygen atoms bound to sg of cys
CCC1=CC(=O)N[C@H]1Cc2[nH]c(\C=C3/N=C(C[C@@H]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C	CYB	phycourobilin
CC[C@@H]1[C@@H](C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C	CYC	phycocyanobilin
N[C@@H](CCC(=O)CSC[C@H](N)C(O)=O)C(O)=O	CYD	2-amino-6-(cystein-s-yl)-5-oxo-hexanoic acid
Cn1cc2NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)C7=CC(=C[NH+]7C)NC(=O)CCCNC(=O)c1c2)cn6C)cn5CCCN)cn4C)cn3C	CYE	45-(3-aminopropyl)-5,11,22,28,34-pentamethyl-3,9,15,20,26,32,38,43-octaoxo-2,5,8,14,19,22,25,28,31,34,37,42,45,48-tetradecaaza-11-azoniaheptacyclo[42.2.1.1~4,7~.1~10,13~.1~21,24~.1~27,30~.1~33,36~]dopentaconta-1(46),4(52),6,10(51),12,21(50),23,27(49),29,33(48),35,44(47)-dodecaene
N[C@@H](CSCC(=O)Nc1ccc([C@H]2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O)C(N)=O	CYF	5-[2-(2-amino-2-carbamoyl-ethylsulfanyl)-acetylamino]-2-(3,6-dihydroxy-9,9a-dihydro-3h-xanthen-9-yl)-benzoic acid
N[C@@H](CCC(=O)SC[C@H](N)C(O)=O)C(O)=O	CYG	2-amino-4-(amino-3-oxo-propylsulfanylcarbonyl)-butyric acid
O=C1CCCCC1	CYH	cyclohexanone
[C-]#[N+]C1CCCCC1	CYI	cyclohexyl isocyanide
N[C@@H](CCCCN=C1CNC[C@@H](CCC(O)=O)[C@H]1CC(O)=O)C(O)=O	CYJ	(z)-n~6~-[(4r,5s)-5-(2-carboxyethyl)-4-(carboxymethyl)piperidin-3-ylidene]-l-lysine
CCCCCC(=O)N[C@@H](CCS)C(O)=O	CYK	n-hexanoyl-l-homocysteine
N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	CYL	valienamine
CSC[C@H](N)C(O)=O	CYM	s-methylcysteine
[C-]#N	CYN	cyanide ion
[O].[O].[O]	CYO	oxygens bound to cys sg
N[C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@H](O)c2ccccc2c3ccccc13)C(=O)NCC(O)=O)C(O)=O	CYP	9r,10r-9-glutathionyl-10-hydroxy-9,10-dihydro phenanthrene
N[C@@H](CSC[P](O)(O)=O)C(O)=O	CYQ	2-amino-3-phosphonomethylsulfanyl-propionic acid
N[C@@H](CCCNC(=[NH2+])SC[C@H](N)C(O)=O)C(O)=O	CYR	n~5~-[{[(2r)-2-amino-2-carboxyethyl]sulfanyl}(iminio)methyl]-l-ornithinate
N[C@@H](CS)C(O)=O	CYS	cysteine
[NH-][C@@H](CS)C([O-])=O	CYS_LEO2	l-cysteine c-terminal deprotonated fragment
[NH-][C@@H](CS)C(O)=O	CYS_LEO2H	l-cysteine c-terminal protonated fragment
[NH-][C@@H](C[S-])C(O)=O	CYS_LEO2H_DHG	l-cysteine-c-terminal protonated fragment/with side chain deprotonated sg
[NH-][C@@H](C[S-])C([O-])=O	CYS_LEO2_DHG	l-cysteine-c-terminal deprotonated fragment/with side chain deprotonated sg
N[C@@H](CS)C(O)=O	CYS_LFOH	l-cysteine free neutral
N[C@@H](C[S-])C(O)=O	CYS_LFOH_DHG	l-cysteine-free neutral/with side chain deprotonated sg
[NH3+][C@@H](CS)C([O-])=O	CYS_LFZW	l-cysteine free zwitterion
[NH3+][C@@H](C[S-])C([O-])=O	CYS_LFZW_DHG	l-cysteine-free zwitterion/with side chain deprotonated sg
[NH-][C@@H](CS)[C-]=O	CYS_LL	l-cysteine-linking embedded fragment
[NH-][C@@H](C[S-])[C-]=O	CYS_LL_DHG	l-cysteine-linking embedded fragment/with side chain deprotonated sg
[NH3+][C@@H](CS)[C-]=O	CYS_LSN3	l-cysteine n-terminal protonated fragment
[NH3+][C@@H](C[S-])[C-]=O	CYS_LSN3_DHG	l-cysteine-n-terminal protonated fragment/with side chain deprotonated sg
NC1=CC=NC(=O)N1	CYT	6-aminopyrimidin-2(1h)-one
COCC(C(O)C(O)C(=O)NCC[C@H](C)c1occ(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(C)\C(C)=C\C=C\C(C)=C/C#N)OC)[C@H](O[P](O)(O)=O)C3(C)C)n1)N(C)C	CYU	calyculin a
CCOC(=O)CC[C@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C	CYV	ethyl (4r)-4-{[(2r,5s)-5-{[n-(tert-butoxycarbonyl)-l-seryl]amino}-6-methyl-2-(3-methylbut-2-en-1-yl)-4-oxoheptanoyl]amino}-5-[(3r)-2-oxopyrrolidin-3-yl]pentanoate
C[C@@H](O)C(=O)SC[C@H](N)C(O)=O	CYW	s-[(2r)-2-hydroxypropanoyl]-l-cysteine
O[P](O)(=O)CCC(=C)C=O	CYX	(3-formyl-but-3-enyl)-phosphonic acid
N[C@@H]1C[C@H](N)[C@@H](O)[C@H](O)[C@H]1O	CYY	2-deoxystreptamine
N[S](=O)(=O)c1cc2c(N[C@@H](N[S]2(=O)=O)[C@H]3C[C@@H]4C[C@H]3C=C4)cc1Cl	CYZ	cyclothiazide
CC1=CC(=O)Oc2cc3c(ccc(O)c3[N+]([O-])=O)cc12	CZ0	8-hydroxy-4-methyl-9-nitro-2h-benzo[g]chromen-2-one
N[C@@H](CS[As](O)O)C(O)=O	CZ2	s-(dihydroxyarsino)cysteine
CN[C@@H](C)C(=O)N[C@@H]([C@@H](C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn2nnnc2Sc3ccccc3)C(=O)N4CCC[C@H]4Cn5nnnc5Sc6ccccc6	CZ3	1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2s,3r)-2-[(n-methyl-l-alanyl)amino]-1-oxobutane-3,1-diyl}(2s)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1h-tetrazole]
CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc3ncc(Cl)c(Nc4cn(C)nc4[S](=O)(=O)C(C)C)n3	CZ4	5-chloro-n~2~-{5-methyl-4-(1-methylpiperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-n~4~-{1-methyl-3-[(propan-2-yl)sulfonyl]-1h-pyrazol-4-yl}pyrimidine-2,4-diamine
CCNC(=O)Nc1cc(n2cccn2)c(cn1)C(=O)Nc3cccnc3	CZ5	6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{n}-pyridin-3-yl-pyridine-3-carboxamide
C[C@H]1CC(C)(C)OB(CNC(=O)\C(=N/OC(C)(C)C(O)=O)c2csc(N)n2)O1	CZ6	2-[(~{z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanylidene-2-[[(6~{s})-4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl]methylamino]ethylidene]amino]oxy-2-methyl-propanoic acid
CCN1C=CN(C(=O)N[C@@H](C(=O)NCB(O)O)c2ccc(O)cc2)C(=O)C1=O	CZ7	({[(2r)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2h)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl)boronic acid
CCN1CCN(C(=O)N[C@H](CCc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O	CZ8	({[(2r)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic acid
CCN1CCN(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O	CZ9	n-[(dihydroxyboranyl)methyl]-nalpha-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-d-tyrosinamide
CC(=O)C1=C(O)N2[C@@H]([C@@H]3[C@@H](Cc4cccc5[nH]cc3c45)C2(C)C)C1=O	CZA	(6ar,11as,11br)-10-acetyl-9-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-11h-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-11-one
OO[C@]1(Cc2ccc(Br)cc2)N=C3[C@H](Cc4ccccc4)NC(=CN3C1=O)c5ccc(O)cc5	CZB	(2s,8r)-8-benzyl-2-(4-bromobenzyl)-2-hydroperoxy-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2h)-one
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23	CZC	[(2~{r},3~{s},4~{r},5~{r})-5-[2,6-bis(oxidanylidene)-3~{h}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCN)NC(=O)c2cnc(nc2C)c3ccc(cc3)C(C)(C)C)c4ccc(OCCN)c(c4)c5cc(C[C@H](NC1=O)C(=O)NCC=N)ccc5OCCN	CZD	(8s,11s,14s)-14-{[(2s)-4-amino-2-{[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino}butanoyl](methyl)amino}-3,18-bis(2-aminoethoxy)-n-[(2z)-2-iminoethyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1~2,6~]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxamide
OC(=O)COCCN1CCN(CC1)[C@@H](c2ccccc2)c3ccc(Cl)cc3	CZE	(2-{4-[(s)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23	CZF	[[(2~{r},3~{s},4~{r},5~{r})-5-[2,6-bis(oxidanylidene)-3~{h}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
[O-][N+](=O)c1ccc2[nH]c(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)nc2c1	CZG	2-[(5-nitro-1h-benzimidazol-2-yl)sulfanyl]-n-(4-phenoxyphenyl)acetamide
OO[C@]1(Cc2ccc(O)cc2)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O	CZH	c2-hydroperoxy-coelenterazine
OO[C@]1(Cc2ccc(I)cc2)N=C3[C@@H](Cc4ccccc4)NC(=CN3C1=O)c5ccc(O)cc5	CZI	(2r)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(4-iodobenzyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2h)-one
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)C45CC6CC(CC(C6)C4)C5)C(=O)Oc3c2C)O)OC1(C)C	CZJ	(3s,5s,7s)-n-{7-[(3-o-carbamoyl-6-deoxy-5-methyl-4-o-methyl-beta-d-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2h-1-ben zopyran-3-yl}tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
COc1ccc(cc1OC2CCCC2)c3ccn(C[C@@H](O)CN4CCOCC4)n3	CZK	(2~{s})-1-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
S1[Fe]|23|4|5[SH]6[Fe]|78|2[SH]3[Fe]9%10|4S[Fe]|%11|%12%13%14[SH]%15[Fe]1%16|5|%11[SH]%17[Fe]|%18|%12%16(S[Fe]6|79|%18[SH]8%10)[SH]%13[Fe@@]%14%15%17	CZL	l-cluster (fe8s9)
Cc1cccc(C=Nc2ccccc2N=Cc3cccc(C)c3O)c1O	CZM	'n,n'-bis-(2-hydroxy-3-methyl-benzylidene)-benzene-1,2-diamine'
OO[C@]1(Cc2ccc3ccccc3c2)N=C4[C@H](Cc5ccccc5)NC(=CN4C1=O)c6ccc(O)cc6	CZN	(2s,8r)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(2-naphthylmethyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2h)-one
C[C@@H](O)[C@H](N)[C@@]1(O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1CC(O)=O	CZO	[(2r,4s)-2-[(1s,2r)-1-amino-2-hydroxypropyl]-2-hydroxy-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid
OO[C@]1(Cc2ccc(O)cc2)N=C3[C@H](CC4CCCC4)NC(=CN3C1=O)c5ccc(O)cc5	CZP	(8r)-8-(cyclopentylmethyl)-2-hydroperoxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2h)-one
C[C@@H]1CN(C[C@@H](C)O1)C(=O)CO/N=C/c2ccc(OC(F)F)c(OC3CCCC3)c2	CZQ	2-[(~{e})-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylideneamino]oxy-1-[(2~{r},6~{r})-2,6-dimethylmorpholin-4-yl]ethanone
N[C@@H](Cc1sc2cc(Cl)ccc2n1)C(O)=O	CZS	3-(6-chloro-1,3-benzothiazol-2-yl)-l-alanine
COc1ccc(\C=N\OC[C@H](O)CN2C[C@H](C)O[C@H](C)C2)cc1OC3CCCC3	CZT	(2~{r})-1-[(~{e})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-3-[(2~{r},6~{s})-2,6-dimethylmorpholin-4-yl]propan-2-ol
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC=Nc23	CZU	[[(2~{r},3~{s},4~{r},5~{r})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1~{h}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
FC(F)(F)c1ccc(cc1)C2(CC2)Nc3nc(Cl)nc4[nH]ncc34	CZV	6-chloro-n-{1-[4-(trifluoromethyl)phenyl]cyclopropyl}-1h-pyrazolo[3,4-d]pyrimidin-4-amine
C[C@H](c1c[nH]cn1)c2cccc(C)c2C	CZX	4-[(1~{s})-1-(2,3-dimethylphenyl)ethyl]-1~{h}-imidazole
C[C@@H](Nc1nc(Cl)nc2n(C)ncc12)c3ccc(cc3)C(F)(F)F	CZY	6-chloro-1-methyl-n-{(1r)-1-[4-(trifluoromethyl)phenyl]ethyl}-1h-pyrazolo[3,4-d]pyrimidin-4-amine
N[C@@H](CS[As]O)C(O)=O	CZZ	thiarsahydroxy-cysteine
CCNC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	D00	2'-deoxy-n-ethylcytidine 5'-(dihydrogen phosphate)
[O-][n+]1cccc2sc(cc12)C(=O)N3CCN(CC3)[S](=O)(=O)c4[nH]c5ccc(Cl)cc5c4	D01	2-({4-[(5-chloro-1h-indol-2-yl)sulfonyl]piperazin-1-yl}carbonyl)thieno[3,2-b]pyridine 4-oxide
COC(=O)c1cn(nn1)c2c(F)c(F)c(c(F)c2F)[S](N)(=O)=O	D02	methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)-1h-1,2,3-triazole-4-carboxylate
O[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3ccccc3)C(=O)NCc4ccccc4	D03	(s)-n-benzyl-3-((s)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((s)-2-oxopyrrolidin-3-yl)butanamide
N[S](=O)(=O)c1c(F)c(F)c(n2cc(nn2)C3CCCCC3)c(F)c1F	D04	4-(4-cyclohexyl-1h-1,2,3-triazol-1-yl)-2,3,5,6-tetrafluorobenzenesulfonamide
CCc1nn(c2N=C(Cc3ccc(O)c(O)c3)NC(=O)c12)c4c(Cl)cc(Cl)cc4Cl	D05	6-(3,4-dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-1h-pyrazolo[3,4-d]pyrimidin-4(5h)-one
N[C@@H]([C@@H]1CC[C@H](CC1)N2CCCC2)C(=O)N3Cc4ccccc4C3	D06	(2s)-2-amino-1-(1,3-dihydro-2h-isoindol-2-yl)-2-[(1r,4s)-4-(pyrrolidin-1-yl)cyclohexyl]ethan-1-one
CNc1nc(Cl)nc2n(C)ncc12	D07	6-chloro-n,1-dimethyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine
COc1ccc(cc1OC2CCCC2)C3=NO[C@@H](CC(=O)N(CCO)CCO)C3	D08	2-[(5~{r})-3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,5-dihydro-1,2-oxazol-5-yl]-~{n},~{n}-bis(2-hydroxyethyl)ethanamide
COc1ccccc1\C(C)=C\c2coc3nc(N)nc(N)c23	D09	5-[(1e)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
Fc1cnccc1Nc2nc(nc3[nH]ccc23)c4cccc(n4)C(F)(F)F	D0A	n-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine
COc1ccc(cc1OC2CCCC2)c3ccn(CCC(=O)N4C[C@@H](C)O[C@H](C)C4)n3	D0B	3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-[(2~{r},6~{r})-2,6-dimethylmorpholin-4-yl]propan-1-one
N[C@H](Cc1ccc(Cl)cc1)C(O)=O	D0C	4-chloro-d-phenylalanine
C[C@@H](Nc1ncnc2ccc(cc12)c3cnc(Cl)c(N[S](C)(=O)=O)c3)c4ccccc4	D0D	n-[(5p)-2-chloro-5-(4-{[(1r)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide
COc1ccc(cc1OC2CCCC2)c3ccn(CCC(=O)N4CCOCC4)n3	D0E	3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-morpholin-4-yl-propan-1-one
OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3	D0F	(2s)-2-[[(2s)-1-(3-cyclohexylpropanoyl)pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
CC[C@H](C)CCCCCCCCCCCCC(O)=O	D0G	(14s)-14-methylhexadecanoic acid
CCNC(=O)Nc1cc(Nc2cccc(C)c2)c(cn1)C(=O)Nc3cccc(C)c3	D0H	6-(ethylcarbamoylamino)-~{n}-(3-methylphenyl)-4-[(3-methylphenyl)amino]pyridine-3-carboxamide
OC[C@]1(CCN(Cc2ccccc2)C1)c3ccccc3	D0I	[(3~{r})-3-phenyl-1-(phenylmethyl)pyrrolidin-3-yl]methanol
COCc1cn(CCCCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1	D0J	(2r,3r,4r,5s)-2-(hydroxymethyl)-1-{9-[4-(methoxymethyl)-1h-1,2,3-triazol-1-yl]nonyl}piperidine-3,4,5-triol
CCNC(=O)Nc1cc(Nc2ccc(OC)cc2)c(cn1)C(=O)Nc3cccnc3	D0K	6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{n}-pyridin-3-yl-pyridine-3-carboxamide
CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(O)=O	D0L	(2s)-2-[[(2s)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
CCC(N)CC	D0M	pentan-3-amine
OC[C@H]1O[C@H](O[C@H]2[C@H](F)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	D0N	(2~{r},3~{r},4~{s},5~{s},6~{r})-2-[(2~{r},3~{r},4~{r},5~{s},6~{s})-4-fluoranyl-2-(hydroxymethyl)-5,6-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](C)(=O)=O	D0O	(4~{r})-4-[(3~{r},5~{r},8~{r},9~{s},10~{s},13~{r},14~{s},17~{r})-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{h}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Oc1ccc(cc1NC(=O)CS)c2ccc(F)cc2F	D0P	n-(2',4'-difluoro-4-hydroxy[1,1'-biphenyl]-3-yl)-2-sulfanylacetamide
Cc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1	D0Q	5-methyl-l-tryptophan
CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@@H](N)Cc2ccccc2)Cc3ccccc3	D0R	n-[(2s,4s,5s)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-n~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-l-valinamide
CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(nc23)c4sccc4)N5CC(O)C5	D0S	n-[(2s)-2-(diethylamino)propyl]-2-(3-hydroxyazetidin-1-yl)-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide
CN(Cc1ccccc1C(=O)NCc2ccccc2)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O	D0T	(2s)-2-(3-hydroxy-3-oxopropyl)-6-[[methyl-[[2-[(phenylmethyl)carbamoyl]phenyl]methyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Nc1ccc(C(O)=O)c(S)c1	D0U	4-azanyl-2-sulfanyl-benzoic acid
OC1=C(Sc2ccccc2Cl)C(=O)N[C@](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5)n4	D0V	(2r)-5-[(2-chlorophenyl)sulfanyl]-6'-[(4-fluorophenyl)amino]-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1h)-one
CC(=O)N[C@@H](CC(O)=O)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)C(O)=O	D0W	sampatrilat-asp
CC(C)C1=CC=C(C)C=C1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4	D0X	[ru(eta(6)-p-cymene)cl-2(pta)
OC1=C(Sc2ccccc2Cl)C(=O)O[C@@](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5)c4	D0Y	(6r)-3-[(2-chlorophenyl)sulfanyl]-6-{3-[(4-fluorophenyl)amino]phenyl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2h-pyran-2-one
C[S](=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)C(O)=O	D0Z	sampatrilat
CCCCCCCCCC	D10	decane
C[C@H](O[P](O)(O)=O)[C@@H](N)C(O)=O	D11	d-phosphothreonine
CCCCCCCCCCCC	D12	dodecane
C[S@@](=O)c1ccc(cc1)c2[nH]c(c3cccc(I)c3)c(n2)c4ccncc4	D13	4-[5-(3-iodo-phenyl)-2-(4-methanesulfinyl-phenyl)-1h-imidazol-4-yl]-pyridine
CN1Cc2sc(nc2C1)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4cc5ccc(Cl)cc5cn4)C(=O)N(C)C	D14	7-chloro-n-[(1s,2r,4s)-4-(dimethylcarbamoyl)-2-{[(5-methyl-5,6-dihydro-4h-pyrrolo[3,4-d][1,3]thiazol-2-yl)carbonyl]amino}cyclohexyl]isoquinoline-3-carboxamide
NCC[C@H](C(=O)Nc1ccc2[nH]nc(NC(=O)c3ccccc3)c2c1)c4cccc(Cl)c4	D15	n-(5-{[(2s)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1h-indazol-3-yl)benzamide
CN(Cc1ccc2NC(=NC(=O)c2c1)C)c3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O	D16	tomudex
OC(=O)CC[C@H](NC(=O)c1cccc(CNc2ccc(cc2)\C=C3/SC(=S)NC3=O)c1)C(O)=O	D17	n-({3-[({4-[(z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl}amino)methyl]phenyl}carbonyl)-l-glutamic acid
CC(C)N[C@H](N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)[C@H](N)NC(C)C	D18	2,5-bis{[4-(n-isopropyl)diaminomethyl]phenyl}furan
N[C@@H](NC1CC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[C@H](N)NC5CC5	D19	2,5-bis{[4-(n-cyclopropyldiaminomethyl)phenyl]}furan
CC(=N\NC(N)=N)/c1ccc(NC(=O)c2[nH]c3c(cccc3[N+]([O-])=O)c2)cc1	D1A	n-[4-[(e)-n-carbamimidamido-c-methyl-carbonimidoyl]phenyl]-7-nitro-1h-indole-2-carboxamide
NC(=N)c1ccc(cc1)c2sc(cc2)c3[nH]c4cc(ccc4n3)C(N)=N	D1B	2-(5-{4-[amino(imino)methyl]phenyl}-2-thienyl)-1h-benzimidazole-6-carboximidamide dihydrochloride
N[C@@H](CN[S](=O)(=O)NCc1ccc(cc1)[S](N)(=O)=O)Cc2cc(F)c(F)cc2F	D1C	4-[({[(2r)-2-amino-3-(2,4,5-trifluorophenyl)propyl]sulfamoyl}amino)methyl]benzenesulfonamide
O[C@@H]1CSSC[C@H]1O	D1D	(4s,5s)-1,2-dithiane-4,5-diol
CC[C@]1(c2cccc(c2)c3c(F)cncc3OC)c4c[nH]nc4NC5=C1[C@H](O)CC(C)(C)[C@H]5F	D1E	(4s,5r,8r)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2h-pyrazolo[3,4-b]quinolin-5-ol
CCCCCC#CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC1=O	D1F	1-(beta-d-glucopyranosyl)-5-(hept-1-yn-1-yl)pyrimidine-2,4(1h,3h)-dione
CN(C)Cc1oc(cc1)c2cccnc2	D1G	n,n-dimethyl(5-(pyridin-3-yl)furan-2-yl)methanamine
Cn1cnc2N(C)C(=O)N(CCN3C(=O)N(C)c4ncn(C)c4C3=O)C(=O)c12	D1H	1,1'-ethane-1,2-diylbis(3,7-dimethyl-3,7-dihydro-1h-purine-2,6-dione)
CCCCCC1=CC2=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)N=C2O1	D1I	3-(beta-d-glucopyranosyl)-6-pentylfuro[2,3-d]pyrimidin-2(3h)-one
CCCC#CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC1=O	D1J	1-(beta-d-glucopyranosyl)-5-(pent-1-yn-1-yl)pyrimidine-2,4(1h,3h)-dione
CCCC1=CC2=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)N=C2O1	D1K	3-(beta-d-glucopyranosyl)-6-propylfuro[2,3-d]pyrimidin-2(3h)-one
C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(O)=O	D1L	2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=C(C#C)C(=O)NC2=O	D1M	5-ethynyl-1-(beta-d-glucopyranosyl)pyrimidine-2,4(1h,3h)-dione
Oc1ccc2ccccc2c1O	D1N	naphthalene-1,2-diol
C[C@H]1O[Rh]23(O)O[C@@H](C)O[Rh]2(O)(O1)O[C@H](C)O3	D1O	tri-(mi2-acetato-(o, o')-diaqua-dirhodium(ii, ii)
O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)O1	D1P	2'-deoxy-ribofuranose-5'-phosphate
CC(C)N1CCc2nc(sc2C1)C(=O)Nc3cc(ccc3CCC(=O)Nc4ccc(Cl)cc4)C(O)=O	D1Q	4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propan-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonyl}amino)benzoic acid
CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4	D1R	nalpha-[(4-methylpiperazin-1-yl)carbonyl]-n-{(1s)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-l-phenylalaninamide
CO[C@H]1C[C@H](C)CC2=C(NCCCN(C)C)C(=O)C=C(NC(=O)C(=C\C=C/[C@H](OC)[C@@H](OC(N)=O)C(=C/[C@H](C)[C@H]1O)/C)\C)C2=O	D1S	(4e,6z,8s,9s,10e,12s,13r,14s,16r)-19-{[3-(dimethylamino)propyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
CCCCCCCCCCS	D1T	decane-1-thiol
CSCCNc1cc(ccc1C(N)=O)n2nc(c3C(=O)CC(C)(C)Cc23)C(F)(F)F	D1U	4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1h-indazol-1-yl]-2-{[2-(methylsulfanyl)ethyl]amino}benzamide
SC1=Nc2ccccc2C(=O)N1	D1V	2-mercapto(3h)quinazolinone
COc1nc(ccc1Nc2ccc(CN(C)C)cc2)c3cccc4OCCOc34	D1W	6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{n}-[4-[(dimethylamino)methyl]phenyl]-2-methoxy-pyridin-3-amine
OC(=O)C1=CC(=O)NC(=O)C1	D1X	2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid
Oc1ccc(c(Cl)c1)C(=O)/C=C(O)/C(O)=O	D1Y	(2z)-4-(2-chloro-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
COc1nc(ccc1Nc2cccc(CN(C)C)c2)c3cccc4OC[C@@H](CNC(=O)C5CCOCC5)Oc34	D1Z	~{n}-[[(3~{r})-5-[5-[[3-[(dimethylamino)methyl]phenyl]amino]-6-methoxy-pyridin-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide
COCCNC(=N)NCCC[C@H](N)C(O)=O	D20	n~5~-{imino[(2-methoxyethyl)amino]methyl}-l-ornithine
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC	D21	(2r)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9z)-octadec-9-enoate
CCCCCCCCNCCCCCCCC	D22	n-octyloctan-1-amine
CC(C)(C)Nc1nc(nc2ccc(cc12)c3cccc(N)c3)C(F)(F)F	D23	6-(3-aminophenyl)-n-(tert-butyl)-2-(trifluoromethyl)quinazolin-4-amine
N[C@H](NC1C=CC=C1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[C@@H](N)NC5C=CC=C5	D24	2,5-bis-[4-[cyclopenta-1,3-dien-5-ylamino-1-aminomethyl]-phen-1-yl]furan
[nH]1ccc(n1)c2onc(c2)c3ccccc3	D25	3-phenyl-5-(1h-pyrazol-3-yl)isoxazole
[nH]1ccc(n1)c2sc(nc2)c3ccccc3	D26	phenyl-5-(1h-pyrazol-3-yl)-1,3-thiazole
COc1ccc(/C=C/C(=O)Nc2ccccc2C(O)=O)cc1OC	D27	2-{[(2e)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benzoic acid
Cc1cc(ccc1F)c2csc(Nc3ccc(C(O)=O)c(O)c3)n2	D28	4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid
FC(F)(F)c1cc(cc(c1)C(F)(F)F)[S@](=O)/C=C/CCN=CS	D29	(z)-{[(3e)-4-{(r)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol
NC(=N)c1ccc(cc1)c2ccc(cc2)c3[nH]c4cc(ccc4n3)C(N)=N	D2A	2-(4'-amidinobiphenyl-4-yl)-1h-benzimidazole-5-amidine
COc1ccccc1\C(=C/c2coc3nc(N)nc(N)c23)C(C)C	D2B	5-[(1z)-2-(2-methoxyphenyl)-3-methylbut-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4[C@H](O)[C@@H]3[C@@H](O)[C@@H]2C(=O)[C@H](C(N)=O)C1=O	D2C	(2s,4s,4ar,5as,6s,11r,11as,12r,12ar)-7-chloro-4-(dimethylamino)-6,10,11,12-tetrahydroxy-1,3-dioxo-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-2-carboxamide
COc1ccccc1C(/CC(C)C)=C/c2coc3nc(N)nc(N)c23	D2D	5-[(1e)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
COc1ccccc1/C(=C/c2coc3nc(N)nc(N)c23)C4CC4	D2E	5-[(e)-2-cyclopropyl-2-(2-methoxyphenyl)ethenyl]furo[2,3-d]pyrimidine-2,4-diamine
CCCC\C(=C/c1coc2nc(N)nc(N)c12)c3ccccc3OC	D2F	5-[(1e)-2-(2-methoxyphenyl)hex-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
CNCc1oc(cc1)c2cccnc2	D2G	n-methyl(5-(pyridin-3-yl)furan-2-yl)methanamine
CC[C@@H](C)C(=C/c1coc2nc(N)nc(N)c12)\c3ccccc3OC	D2H	5-[(1e,3r)-2-(2-methoxyphenyl)-3-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
COC(=O)[C@@]1(CCC(=O)[C@@H](C1)C(=O)OC(C)(C)C)Cc2ccccc2	D2I	~{o}3-~{tert}-butyl ~{o}1-methyl (1~{r},3~{r})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate
COc1ccc(OCCCCCC(O)=O)cc1Cc2cnc3nc(N)nc(N)c3c2C	D2J	6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoic acid
CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1	D2K	ethyl 4-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}butanoate
CCC[C@H](CC)C[C@H]1C[C@@H](CC[S](=O)(=O)O[C@H](CC)CC[C@H](C)CC)C[C@@H](C)N1CC=O	D2L	[(3r,6r)-6-methyloctan-3-yl] 2-[(2s,4s,6r)-2-[(2s)-2-ethylpentyl]-6-methyl-1-(2-oxidanylideneethyl)piperidin-4-yl]ethanesulfonate
COc1cc(Oc2c(OC)cccc2OC)cc(OC)c1O	D2M	4-(2,6-dimethoxyphenoxy)-2,6-dimethoxyphenol
CCOC(=O)CCCCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1	D2N	ethyl 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoate
COc1ccc(OCCc2ccccc2)cc1Cc3cnc4nc(N)nc(N)c4c3C	D2O	6-[2-methoxy-5-(2-phenylethoxy)benzyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
OC[C@H](Cl)CCl	D2P	(2s)-2,3-dichloropropan-1-ol
CCOC(=O)CCCCOc1ccc(OC)cc1Cc2cnc3nc(N)nc(N)c3c2C	D2Q	ethyl 5-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}pentanoate
COc1ccc(C#CCCCC(O)=O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1	D2R	6-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl}hex-5-ynoic acid
Oc1ccc(SSc2ccc(O)cc2O)c(O)c1	D2S	4,4'-disulfanediyldibenzene-1,3-diol
CS[C@H]([C@H](N)C(O)=O)C(O)=O	D2T	(3r)-3-(methylsulfanyl)-l-aspartic acid
CN([C@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(O)=O)C(=O)c5cc(C)cc(C)c5	D2U	(2~{s})-2-[[(2~{r})-2-[(3,5-dimethylphenyl)carbonyl-methyl-amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1~{h}-indol-3-yl)propanoic acid
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)CCC3=C	D2V	(3s,5z,7e,22e)-9,10-secoergosta-5,7,10,22-tetraen-3-ol
COc1cccc(n1)c2cccc3OC[C@@H](CNC(=O)c4ccc(OCCN(C)C)cc4)Oc23	D2W	4-[2-(dimethylamino)ethoxy]-~{n}-[[(3~{r})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
Cc1ncc(C[n+]2csc(CCO[P@](O)(=O)O[P](O)(O)=O)c2C)c(O)n1	D2X	3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](O)[C@@H]2NC(C)=O)C(O)=O)[C@H](O)[C@H]1NC(C)=O	D2Y	methyl 2-acetamido-4-o-{2-acetamido-4,6-o-[(1s)-1-carboxyethylidene]-2-deoxy-beta-d-mannopyranosyl}-2-deoxy-beta-d-glucopyranoside
C[NH+](C)CCOc1ccc(cc1)C(=O)NC[C@@H]2COc3ccccc3O2	D2Z	2-[4-[[(3~{r})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc(c2)c3cccc(NC(=O)c4ccccc4)c3	D3	1-(2-deoxy-beta-d-ribofuranosyl)-4-(3-benzamido)phenylimidazole
CCC#CCOc1cc(COc2ccc(cc2)C(F)(F)F)ccc1Sc3ccc(OCC(O)=O)c4CCCCc34	D30	[(4-{[2-(pent-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetic acid
NCC1CCN(CC1)CC(=O)Nc2cccc3c4n[nH]c(C5CCCCC5)c4C(=O)c23	D31	2-(4-(aminomethyl)piperidin-1-yl)-n-(3_cyclohexyl-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl)acetamide
Cc1c(C)c(Sc2ccc(COc3ccc(cc3)C(F)(F)F)cc2OCC#C)ccc1OCC(O)=O	D32	(2,3-dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic acid
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2ccnc2	D33	1-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-1h-imidazole
N[C@@H](NC1CCC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[C@H](N)NC5CCC5	D34	2,5-bis{[4-(n-cyclobutyldiaminomethyl)phenyl]}furan
N[C@@H](NC1CCCCC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[C@H](N)NC5CCCCC5	D35	2,5-bis{[4-(n-cyclohexyldiaminomethyl)phenyl]}furan
C[S](=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1	D36	n-(2-aminoethyl)-n-{5-[(1-cycloheptyl-1h-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide
C[S](=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1	D37	n-{5-[(1-cycloheptyl-1h-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide
CC(C)[C@H](Cc1cn(Cc2ccc(cc2)C(O)=O)nn1)C(=O)N[C@@H](CCCCN)C(O)=O	D38	n~2~-[(2s)-2-{[1-(4-carboxybenzyl)-1h-1,2,3-triazol-4-yl]methyl}-3-methylbutanoyl]-l-lysine
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC	D39	(2~{s})-2-azanyl-3-[[(2~{r})-3-hexadecanoyloxy-2-[(~{z})-octadec-9-enoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid
COc1cccc([C@H]2O[C@H](CC(=O)N3CC[C@@H](CC3)CC(O)=O)c4cccn4c5ccc(Cl)cc25)c1OC	D3A	(1-{[(4r,6s)-8-chloro-6-(2,3-dimethoxyphenyl)-4h,6h-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}piperidin-4-yl)acetic acid
Cc1ccc(C)c(NC(=O)Nc2cc(ccc2O)[S](N)(=O)=O)c1	D3B	1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea
N[C@@H](CCNC(=O)N1CCn2c(C1)ccc2C(F)(F)F)Cc3cc(F)c(F)cc3F	D3C	n-[(3r)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1h)-carboxamide
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C\CCCCCCCC	D3D	(19s,22r,25r)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9e)-octadec-9-enoate
C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@H](CC3)c4cccnc4)C(F)(F)F	D3E	n-cyclopropyl-n-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1s)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
Cc1cc(c(Cl)cc1Cl)[S](=O)(=O)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O	D3F	2-[(2,4-dichloro-5-methylphenyl)sulfonyl]-1,3-dinitro-5-(trifluoromethyl)benzene
NCc1oc(cc1)c2cccnc2	D3G	(5-(pyridin-3-yl)furan-2-yl)methanamine
NCC(=O)Nc1ccc(N)cc1	D3H	~{n}-(4-aminophenyl)-2-azanyl-ethanamide
O[Rh](O)[Rh]	D3I	octaaqua-dirhodium (ii, ii) fragment
OC1=C(Sc2ccccc2Cl)C(=O)N[C@](C1)(c3cscc3)c4cccc(Oc5ccc(F)cc5)n4	D3J	(2r)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1h)-one
COCCOc1ccccc1[C@H]([C@H]2CCCN2)c3ccccc3	D3K	(2~{r})-2-[(~{r})-[2-(2-methoxyethoxy)phenyl]-phenyl-methyl]pyrrolidine
COc1ccc2[nH]c(cc2c1)C(=O)c3ccccc3	D3L	(5-methoxy-1h-indol-2-yl)-phenyl-methanone
COc1c(Cl)ccc(Cl)c1C(O)=O	D3M	3,6-dichloro-2-methoxybenzoic acid
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)Nc3cccc4cccc2c34	D3N	1-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-1h-perimidin-2(3h)-one
[O+]([2H])([2H])[2H]	D3O	trideuteriooxidanium
N[C@@H](C(O)=O)c1cc(O)cc(O)c1	D3P	(2r)-amino(3,5-dihydroxyphenyl)acetic acid
COc1cccc(c1)[C@H]([C@H]2CCCN2)c3ccccc3	D3Q	(2~{r})-2-[(~{r})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine
CC(C)(C)OC(=O)N1CC[C@@]2([C@H]1c3cccc(c3)c4ccc(CO)c(c4)[S](C)(=O)=O)C(=O)Nc5ccccc25	D3R	~{tert}-butyl (2'~{r},3~{r})-2'-[3-[4-(hydroxymethyl)-3-methylsulfonyl-phenyl]phenyl]-2-oxidanylidene-spiro[1~{h}-indole-3,3'-pyrrolidine]-1'-carboxylate
OC1=C(Sc2ccccc2Cl)C(=O)O[C@@](C1)(c3ccccc3)c4ccccc4O	D3S	(6s)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2h-pyran-2-one
CC1=CN([C@H]2CC[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O	D3T	2',3'-dideoxy-thymidine-5'-triphosphate
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C@]67[C@@H](C=CN7c2cc1C)c8ccccc8	D3U	2-pcpa derivative
CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C	D3V	 1a,20s-dihydroxyvitamin d3
COc1ccccc1[C@H]([C@H]2CCCN2)c3ccccc3	D3W	(2~{r})-2-[(~{r})-(2-methoxyphenyl)-phenyl-methyl]pyrrolidine
COc1ccc(cc1)[S](=O)(=O)N(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)NO	D3X	n-hydroxy-2-{[(4-methoxyphenyl)sulfonyl](2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]oxy}ethyl)amino}acetamide
N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(N)ncnc34	D3Y	3'-deoxy-3'-(d-tyrosylamino)adenosine
C[C@@H]1O[C@@H]([C@@H](O)[C@@H]1O)N2C=CC(=O)NC2=O	D3Z	1-(5-deoxy-beta-l-xylofuranosyl)pyrimidine-2,4(1h,3h)-dione
CC(C)(C)OC(=O)N1CC[C@]2([C@@H]1c3ccccc3)C(=O)Nc4ccccc24	D40	~{tert}-butyl (2'~{s},3~{s})-2-oxidanylidene-2'-phenyl-spiro[1~{h}-indole-3,3'-pyrrolidine]-1'-carboxylate
CC(C)(C)c1nc2nc(N)c(cc2c(n1)c3[nH]ccc3)C(N)=O	D41	7-amino-2-tert-butyl-4-(1h-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
CN1CCN(CC1)NC(=O)Nc2cccc3c4n[nH]c(c5sc(C)nc5C)c4C(=O)c23	D42	1-(3-(2,4-dimethylthiazol-5-yl)-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl)-3-(4-methylpiperazin-1-yl)urea
CC(C)[C@@H]1N(CC[C@@]12C(=O)Nc3ccccc23)C(=O)OC(C)(C)C	D43	~{tert}-butyl (2'~{s},3~{s})-2-oxidanylidene-2'-propan-2-yl-spiro[1~{h}-indole-3,3'-pyrrolidine]-1'-carboxylate
CCc1ccccc1NC(=O)CSc2[nH]c3ncccc3n2	D44	n-(2-ethylphenyl)-2-(3h-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CN1CN[S](=O)(=O)c2ccc(CCc3ccc4c(c3)N(C)CN[S]4(=O)=O)cc12	D45	6,6'-(ethane-1,2-diyl)bis(4-methyl-3,4-dihydro-2h-1,2,4-benzothiadiazine 1,1-dioxide)
CN1CCc2nc(sc2C1)C(=O)Nc3ccccc3CNC(=O)c4sc(Cl)cc4	D46	n-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)phenyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
Fc1ccc(Nc2cccc(n2)[C@]3(CC(=O)[C@H](Sc4ccccc4Cl)C(=O)N3)c5cscc5)cc1	D47	(3s,6s)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione
Oc1cc2ccccc2cc1O	D48	naphthalene-2,3-diol
O[C@H](CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)C(O)=O)COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(O)=O	D49	2-[4-[(2~{r})-4-[4-(6-carboxy-1~{h}-benzimidazol-2-yl)phenoxy]-2-oxidanyl-butoxy]phenyl]-1~{h}-benzimidazole-5-carboxylic acid
OC1=C(Sc2ccccc2Cl)C(=O)O[C@](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5)n4	D4A	(6r)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2h-pyran-2-one
NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	D4B	[(2~{r},3~{s},5~{r})-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-oxidanylidene-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Nc1nc(N)c2c(ccc3n(Cc4ccccc4F)ccc23)n1	D4C	7-[(2-fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
CC1=CN([C@@H]2O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)C=C2)C(=O)NC1=O	D4D	2',3'-dehydro-2',3'-deoxy-thymidine 5'-diphosphate
CC[C@H](C)[C@@H]1N2[C@H](CN([C@H](C)c3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F	D4E	(6s,9as)-6-[(2s)-butan-2-yl]-8-[(1r)-1-naphthalen-1-ylethyl]-4,7-bis(oxidanylidene)-n-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2h-pyrazino[1,2-a]pyrimidine-1-carboxamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)[C@H]4CSC(=N4)c5sc6cc(O)ccc6n5)[C@@H](O)[C@H]3O	D4F	[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (4s)-2-(6-oxidanyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
S(Sc1ccncc1)c2ccncc2	D4G	4,4'-dipyridyl disulfide
Cc1cccc(c1)[C@@H]([C@H]2CCCN2)c3ccccc3	D4H	(2~{r})-2-[(~{s})-(3-methylphenyl)-phenyl-methyl]pyrrolidine
CO[C@@H]1O[C@@H]2CO[C@@](C)(O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H]5CO[C@@](C)(O[C@H]5[C@H](O)[C@@H]4NC(C)=O)C(O)=O)[C@H](O)[C@H]3NC(C)=O)[C@@H]1NC(C)=O)C(O)=O	D4I	methyl 2-acetamido-4,6-o-[(1s)-1-carboxyethylidene]-2-deoxy-beta-d-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-d-glucopyranosyl-(1->3)-2-acetamido-4,6-o-[(1s)-1-carboxyethylidene]-2-deoxy-beta-d-mannopyranoside
OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c3cscc3)c4cccc(Oc5ccc(F)cc5)n4	D4J	(2s)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1h)-one
COc1cccc(c1)[C@@H]([C@H]2CCCN2)c3ccccc3	D4K	(2~{r})-2-[(~{s})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine
Cc1ccc2nc(C)c(nc2c1)c3cc4nc(cc(NC5CCOCC5)n4n3)N6CCCC6	D4L	2-(3,7-dimethylquinoxalin-2-yl)-~{n}-(oxan-4-yl)-5-pyrrolidin-1-yl-pyrazolo[1,5-a]pyrimidin-7-amine
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)C=C2)C(=O)NC1=O	D4M	[(5r)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate
C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc(cc2)[C@](C)(O)C(F)(F)F)CC3(CC3)C(N)=O	D4N	1-{[(3r)-3-methyl-4-({4-[(1s)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide
C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2	D4O	(3~{s})-3-[[(1~{s},3~{s})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
N[C@H](C(O)=O)c1ccc(O)cc1	D4P	(2s)-amino(4-hydroxyphenyl)acetic acid
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4cccc(F)c4	D4Q	2-(3-fluorophenyl)-4-[[(3~{s})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45	D4R	(4r,7ar,12bs)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline
Nc1cccc(c1)[C@]2(CC(=C(Sc3ccccc3Cl)C(=O)O2)O)c4cscc4	D4S	(6r)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2h-pyran-2-one
CC1=CN([C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)C=C2)C(=O)NC1=O	D4T	2',3'-dehydro-2',3'-deoxy-thymidine 5'-triphosphate
Oc1cc(O)c2C(=O)O[C@@H](CC3CCCCC3)Cc2c1	D4U	(3~{s})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Cc1cccnc1O	D4V	3-methylpyridin-2-ol
Oc1ccc(c(O)c1)c2ccnn2c3ccccc3Cl	D4W	4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol
C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(O)cc(O)c3C(=O)N2	D4X	(3~{s})-3-[[(1~{s},3~{s})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{h}-isoquinolin-1-one
O[C@@H]1C(=O)Nc2ccc(F)cc12	D4Y	(3s)-5-fluoro-3-hydroxy-1,3-dihydro-2h-indol-2-one
NC(=O)c1ccc(N[C@H]2CCCNC2)c3cc([nH]c13)c4ccccc4	D4Z	2-phenyl-4-[[(3~{s})-piperidin-3-yl]amino]-1~{h}-indole-7-carboxamide
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)C(O)=O	D50	n-{(2s,3r)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybutanoyl}-l-leucine
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H]6NC(=O)NC(=O)[C@]67[C@@H](C[C@](C)(N)N7c2cc1C)c8ccccc8	D51	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4s)-5-[(1r,3s,3as,7as)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1h-benzo[g]pyrrolo[2,1-e]pteridin-8(4h)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C@H]6N(c2cc1C)[C@@](N)(CCc7ccccc7)c8ccccc8	D52	[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2r,3s,4s)-5-[5-[(1s)-1-azanyl-1,3-diphenyl-propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-4ah-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
O[S](=O)(=O)CCNCc1ccccc1	D53	2-(benzylamino)ethanesulfonic acid
O[C@@H](CC(=O)C(O)=O)[C@@H](O)C=O	D54	4-deoxy-l-threo-hex-5-ulosuronic acid
CCOc1ccc(OCC)c(NC(=O)c2cc(C)c(OCCN)c(C)c2)c1	D55	4-(2-aminoethoxy)-n-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide
CCOc1c(Cl)cc(cc1NC(=O)c2cc(C)c(OCCN)c(C)c2)N3CCCCC3	D56	4-(2-aminoethoxy)-n-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide
COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc2nccn2Cc3ccccc3	D57	dimethyl 2-[2-(1-benzyl-1h-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate
C[C@H]1NCCC[C@@H]1Nc2ncc(C(N)=O)c3sc(cc23)c4ccccc4	D58	4-[[(2~{r},3~{s})-2-methylpiperidin-3-yl]amino]-2-phenyl-thieno[3,2-c]pyridine-7-carboxamide
Cc1c(cccc1[N+]([O-])=O)C(=O)Nc2cc(Cl)cc(Cl)c2	D59	n-(3,5-dichlorophenyl)-2-methyl-3-nitrobenzamide
CC(=O)O[Rh](O)(O)n1ccnc1.O[Rh](O)O	D5A	trans-mi2-acetato-(o, o')-n-imidazyl-pentaaqua-dirhodium(ii, ii)
[NH3+]Cc1cccc2cc3cccc(C[NH3+])c3cc12	D5B	[8-(azaniumylmethyl)anthracen-1-yl]methylazanium
N[C@@H](CCNC(=O)c1ccc(cc1)c2cccc(c2)C(F)(F)F)Cc3cc(F)c(F)cc3F	D5C	n-[(3r)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-3'-(trifluoromethyl)biphenyl-4-carboxamide
C[C@H](O[P](O)(O)=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2CCC(=O)NC2=O	D5D	[(1s)-1-[(2s,3s,4r,5r)-5-[2,4-bis(oxidanylidene)-1,3-diazinan-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]ethyl] dihydrogen phosphate
N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O	D5E	paromamine
C[C@H]1CCC[C@@H](C1)CC2=Cc3cc(O)cc(O)c3C(=O)O2	D5F	3-[[(1~{s},3~{s})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one
CC(C)C[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@@H]2CO[C@H](O)C2	D5G	(2s)-4-methyl-2-(3-phenylthioureido)-n-((3s)-tetrahydro-2-hydroxy-3-furanyl)pentanamide
COc1cccc(c1)c2ccc(NC(=O)C3=C(CCC3)C(O)=O)c(F)c2	D5H	2-[[2-fluoranyl-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c4ccncc4	D5I	n'-(1-adamantylcarbonyl)pyridine-4-carbohydrazide
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	D5M	2'-deoxyadenosine-5'-monophosphate
O[C@@H](CN1CCOCC1)Cn2nccc2c3ccc(OC(F)F)c(OC4CCCC4)c3	D5N	(2~{s})-1-[5-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
Oc1cc(O)c2C(=O)OC(=Cc2c1)CC3CCCCC3	D5O	3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one
NCCSc1nc(NCc2ccc(cc2)n3cccn3)c4[nH]nc(C5CCC5)c4n1	D5P	5-(2-amino-1-ethyl)thio-3-cyclobutyl-7-[4-(pyrazol-1-yl)benzyl]amino-1(2)h-pyrazolo[4,3-d]pyrimidine
COc1ccc(OC)c(c1)c2cn(C)c(c2)C(=O)Nc3cc(ccn3)c4[nH]c(SC)nc4c5ccc(F)cc5	D5Q	4-(2,5-dimethoxyphenyl)-n-(4-(5-(4-fluorphenyl)-2-(methylthio)-1h-imidazol-4-yl)-pyridin-2-yl)-1-methyl-1h-pyrrole-2-carboxamide
COC(=O)[C@@]1(C)CCC(=O)[C@@H](C1)C(=O)OC(C)(C)C	D5R	~{o}3-~{tert}-butyl ~{o}1-methyl (1~{s},3~{r})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O	D5S	5-[(3-carboxy-4-oxidanyl-phenyl)methyl]-2-oxidanyl-benzoic acid
COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CC(C)(C)CC4=O)C(=O)[C@@H]5CC=CC[C@H]25	D5T	1-[2-[4-[(4~{a}~{s},8~{a}~{r})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperi din-1-yl]-2-oxidanylidene-ethyl]-4,4-dimethyl-piperidine-2,6-dione
COc1ccccc1C(=O)CCc2ccccc2C(O)=O	D5U	2-[3-(2-methoxyphenyl)-3-oxidanylidene-propyl]benzoic acid
N[C@@H]1[C@H]2CO[C@H](O2)[C@H](Sc3ccccc3)[C@H]1O	D5V	(1s,2s,3s,4r,5r)-2-amino-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CC[C@H](C)[C@H](NC(=O)[C@@H](N(C)C)c1cc(Cl)cc(Cl)c1)C(=O)NCc2ccnc(C=N)n2	D5W	(2~{s},3~{s})-2-[[(2~{s})-2-[3,5-bis(chloranyl)phenyl]-2-(dimethylamino)ethanoyl]amino]-~{n}-[[2-(iminomethyl)pyrimidin-4-yl]methyl]-3-methyl-pentanamide
CC(=O)C(O)(O)[C@@H](O)CO[P](O)(O)=O	D5X	(2s)-2,3,3-trihydroxy-4-oxopentyl dihydrogen phosphate
COC(=O)[C@@H](N)CN1C=C(Br)C(=O)NC1=O	D5Y	methyl 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-l-alaninate
COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5ccccc45)C(=O)[C@@H]6CC=CC[C@H]26	D5Z	(4as,8ar)-2-[1-(2-aminoquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one
Cn1cc(cn1)c2ccc(C(O)=O)c(CCC(=O)c3c(F)cc(cc3F)c4c[nH]nc4)c2	D60	2-[3-[2,6-bis(fluoranyl)-4-(1~{h}-pyrazol-4-yl)phenyl]-3-oxidanylidene-propyl]-4-(1-methylpyrazol-4-yl)benzoic acid
OC(=O)CO[C@H]([C@@H](OCCCCCc1ccc2ccccc2c1)C(=O)NCCCCCc3ccc4ccccc4c3)C(O)=O	D61	(2r,3r)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)pentyl]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutanoic acid
COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5sccc45)C(=O)[C@@H]6CC=CC[C@H]26	D62	(4as,8ar)-2-(1-{2-aminothieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one
NC(=N)c1ccc2[nH]c(nc2c1)c3ccc(cc3)c4ccc(cc4)C(N)=O	D63	4'-(5-carbamimidoyl-1h-benzimidazol-2-yl)biphenyl-4-carboxamide
Cc1ccc(cc1)c2ccc3nc(N)nc(N)c3c2	D64	6-(4-methylphenyl)quinazoline-2,4-diamine
Cc1cc(Nc2ccc(cc2)[S](F)(F)(F)(F)F)n3nc(nc3n1)C(C)(F)F	D65	2-(1,1-difluoroethyl)-5-methyl-n-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
COc1ccc(C[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(O)=O)cc1	D66	n-[(2s,3r)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]-l-leucine
Cc1cc(Nc2ccc(cc2)C(F)(F)F)n3nc(nc3n1)C(C)(F)F	D67	2-(1,1-difluoroethyl)-5-methyl-n-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CC1(C)CC(=O)N(CC(=O)N2CCC(CC2)N3N=C([C@H]4CC=CC[C@H]4C3=O)c5ccc(OC(F)F)c(OC(F)F)c5)C(=O)C1	D68	 1-(2-{4-[(4as,8ar)-4-[3,4-bis(difluoromethoxy)phenyl]-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)-4,4-dimethylpiperidine-2,6-dione
Cc1cc2N[C@@]3([C@@H](CC(=N)Cc4ccccc4)c5ccccc5)[C@@H](NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)c2cc1C	D69	[[(2r,3s,4s)-5-[(4as,10as)-4a-[(1s)-3-azanylidene-1,4-diphenyl-butyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-5,10a-dihydro-1h-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
O[C@H]1CN[C@H](C1)c2onc(n2)c3ccc(cc3)C(F)(F)F	D6A	(3r,5r)-5-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-3-ol
COC(=O)CCN(c1scc(C)n1)c2ccc(cc2)[S](N)(=O)=O	D6B	methyl 3-[(4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoate
COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O	D6C	[(2~{s},3~{r})-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate
N[C@H]1[C@H](O)[C@H]([C@@H]2OC[C@H]1O2)N3CCC[C@H]3CO	D6D	(1s,2s,3s,4r,5r)-2-amino-4-[(2s)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CC(C)C[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O	D6E	(2~{s})-2-[[(2~{s})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoylamino]pentanedioic acid
CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](CC)cc4)c5ccc(cc5)c6cc[n+](CC)cc6	D6F	4,4',4''-(nitrilotris(benzene-4,1-diyl))tris(1-ethylpyridin-1-ium) iodide
O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO[P](O)(O)=O)O1	D6G	2-deoxy-6-o-phosphono-alpha-d-glucopyranose
CN(C)CCCOc1ccc(Nc2cc(ncn2)n3cnc4ccccc34)nc1	D6I	6-(benzimidazol-1-yl)-n-[5-[3-(dimethylamino)propoxy]pyridin-2-yl]pyrimidin-4-amine
CC[C@H](N(C)C(=O)[C@@H](Cc1ccccc1)N[S](=O)(=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N	D6J	(2s)-n-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2r)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide
C[C@@H]1C[C@@H](O)OC(C)(C)O1	D6K	(4~{s},6~{r})-2,2,6-trimethyl-1,3-dioxan-4-ol
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O	D6M	n-hexadecanoyl-l-glutamic acid
N[Fe]1S[V]2S[Fe][C]1345[Fe]S[Fe]3S[Fe]S[Fe]4S[Fe]5S2	D6N	fev
OC(=O)\C=C/C(=O)NC=O	D6O	(~{z})-4-formamido-4-oxidanylidene-but-2-enoic acid
OCC[C@@H](O)[C@H](O)[C@H](O)\C=C\[P](O)(O)=O	D6P	(3,4,5,7-tetrahydroxy-hept-1-enyl)-phosphonic acid
Fc1ccc2N(CC(=O)NCC(F)(F)F)C(=O)C3(CCN(CC3)C(=O)c4cnc5[nH]ncc5c4)c2c1F	D6Q	2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{h}-pyrazolo[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{n}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
COc1ccc2Oc3c(OC)ccc4C(=O)N(C)C(=Cc2c1)c34	D6R	6,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
CN(Cc1ccccc1)[C@@H]2[C@@H](O)[C@H](N)[C@H]3CO[C@@H]2O3	D6S	(1s,2s,3s,4r,5r)-2-amino-4-[benzyl(methyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CCC(=O)c1ccc(cc1NC(=O)c2ccc3ccccc3n2)c4cn(nn4)c5ccc(CCN6CCc7cc(OC)c(OCCOCCOCCOC)cc7C6)cc5	D6T	~{n}-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1~{h}-isoquinolin-2-yl]ethyl]phenyl]-1,2,3-triazol-4-yl]-2-propanoyl-phenyl]quinoline-2-carboxamide
COc1ccc2C(=O)N(C)C3=Cc4cc(OCc5ccccn5)ccc4Oc1c23	D6U	16-methoxy-11-methyl-6-[(pyridin-2-yl)methoxy]-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one
C1C[C@@H](CN1)c2[nH]c3ccccc3n2	D6V	2-[(3s)-pyrrolidin-3-yl]-1h-benzimidazole
CNC(=O)CN1CN(c2ccccc2)C3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)C1=O	D6W	2-[8-(2~{h}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{n}-methyl-ethanamide
Cc1cc(C)n2nc(CCNc3ccc4ccccc4n3)nc2n1	D6X	n-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine
CC(C)(C)c1onc(CC2(N)COC2)c1	D6Y	3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxetan-3-amine
FC(F)(F)CNC(=O)CN1C(=O)C2(CCN(CC2)C(=O)c3ccc4[nH]ncc4n3)c5c(Br)cccc15	D6Z	2-[4-bromanyl-2-oxidanylidene-1'-(1~{h}-pyrazolo[4,3-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{n}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
CCC(=N)C[C@@H](c1ccccc1)[C@]23Nc4cc(C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)[C@@H]2NC(=O)NC3=O	D70	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4s)-2,3,4-trihydroxy-5-[(4as,10as)-4a-[(1s,3e)-3-imino-1-phenylpentyl]-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2h)-yl]pentyl dihydrogen diphosphate
[O-][N+](=O)c1cccc(c1)N2C(=O)N(Cc3ccncc3)C(=O)c4cccnc24	D71	1-(3-nitrophenyl)-3-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidine-2,4(1h,3h)-dione
CC(C)COc1c(Cl)cc2C=C([C@@H](Oc2c1Cl)C(F)(F)F)C(O)=O	D72	(2r)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2h-chromene-3-carboxylic acid
CC(=N)C[C@@H](c1ccccc1)[C@]23Nc4cc(C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)C2=NC(=O)NC3=O	D73	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4s)-2,3,4-trihydroxy-5-[(4as)-4a-[(1s,3e)-3-imino-1-phenylbutyl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2h)-yl]pentyl dihydrogen diphosphate
Cc1cccc(c1)[C@H]2C[C@@H](O)[C@@H](O)[C@@H]2N	D74	(1r,2s,3r,4r)-3-amino-4-(3-methylphenyl)cyclopentane-1,2-diol
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2ccc3c(OC=C(C3=O)c4ccc(O)cc4)c2	D75	daidzein-7-o-glucuronide
CN1CCc2nc(sc2C1)C(=O)N3CCN(C[C@@H]3C(N)=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4	D76	(2r)-4-[(6-chloro-2-naphthyl)sulfonyl]-1-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]piperaz ine-2-carboxamide
COC(=O)[C@H](O)[C@@](C)(O)[C@@]12O[C@@]13[C@H](O)C#C\C=C/C#C[C@@H]2Nc4c3cc(O)c5C(=O)c6ccc(O)c(O)c6C(=O)c45	D77	methyl (2r,3r)-2,3-dihydroxy-3-[(1as,11s,11ar,14z,18r)-3,7,8,18-tetrahydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11ah-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]butanoate
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4cccc(c4)C(F)(F)F	D78	(5s)-n-[(1s,2r)-2-hydroxy-3-[[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-2-oxo-3-[3-(trif luoromethyl)phenyl]-5-oxazolidinecarboxamide
Cc1cc(C)n2nc(CCc3cc(O)n4nc5ncccc5c4n3)nc2n1	D79	4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol
COc1ccc(CCNC(=O)c2ccc(cc2)[S](N)(=O)=O)cc1OC	D7A	n-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide
CC(=O)N1[C@H](CN(Cc2ccccc2CO)c3cc(ccc13)C4=CCNCC4)C5CC5	D7B	(s)-1-(2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2h)-yl)ethanone
C[C@H]1Cn2c3ccccc3nc2N1C(=O)Cc4nn5c(C)cc(C)nc5n4	D7C	2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2s)-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl]ethanone
CCC[S](=O)(=O)N[C@@H]1C[C@@H](C1)N(C)c2ncnc3[nH]ccc23	D7D	n-{cis-3-[methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)N[S](=O)(=O)c3ccc(Cl)cc3	D7E	4-chloro-n-[(1r)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
CCN(CC)CCOc1ccc2Oc3c(OC)ccc4C(=O)N(C)C(=Cc2c1)c34	D7F	6-[2-(diethylamino)ethoxy]-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
COCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC2CC2	D7G	((1s)-1-((((1s)-1-benzyl-3-(cyclopropylamino)-2,3-dioxopropyl)amino)carbonyl)-3-methylbutyl)carbamic acid 5-methoxy-3-oxapentyl ester
CC(=O)N1[C@H](CN(Cc2ccccc2CO)c3cc(ccc13)c4cnc(nc4)C(N)=O)C5CC5	D7H	(s)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide
O[P](O)(=O)Oc1cc(O[P](O)(O)=O)c(O[P](O)(O)=O)cc1OCCOc2cc(O[P](O)(O)=O)c(O[P](O)(O)=O)cc2O[P](O)(O)=O	D7I	5,5'-(ethane-1,2-diylbis(oxy))bis(benzene-5,4,2,1,-tetrayl)hexakisphosphate
CC(C)N[C@@H](CSC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2	D7J	tert-butyl [(2s)-1-{[(2r)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate
CO[P@@](O)(=O)[C@@](O)(c1ccccc1)c2sc(CCO[P@](O)(=O)O[P](O)(O)=O)c(C)[n+]2Cc3cnc(C)nc3N	D7K	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(s)-hydroxy[(r)-hydroxy(methoxy)phosphoryl]phenylmethyl}-5-(2-{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
COc1ccc2C(=O)N(C)C3=Cc4cc(O)ccc4Oc1c23	D7L	6-hydroxy-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one
CC(C)(C)OC(=O)NCCSC[C@H](NC1CCCC1)C(=O)NCc2cccnc2	D7M	tert-butyl (2-{[(2r)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate
NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C4CCC(F)(F)CC4)C(=O)c12	D7N	2-[1-(4,4-difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1h-isoindole-4-carboxamide
COC(=O)[C@]12C[C@H](C(=C)C1)C(=O)[C@H](C2)C(=O)OC(C)(C)C	D7O	~{o}3-~{tert}-butyl ~{o}1-methyl (1~{s},3~{s},5~{r})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate
N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N[N+]([O-])=O)C(N)=O	D7P	d-phenylalanyl-n~5~-(n-nitrocarbamimidoyl)-d-ornithinamide
CC(=O)N1[C@H](CN(Cc2ccccc2C(O)=O)c3ccccc13)C4CC4	D7Q	2-((4-acetyl-3-cyclopropyl-3,4-dihydroquinoxalin-1(2h)-yl)methyl)benzoic acid
Cc1cc(n2C=NNC(=O)c12)c3cc(C[S](C)(=O)=O)cnc3Oc4ccc(F)cc4F	D7R	6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2h-pyrrolo[1,2-d][1,2,4]triazin-1-one
C[C@H](CCC[C@H](C)C(O)=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	D7S	(5beta,14beta,17alpha,25s)-3-oxocholest-7-en-26-oic acid
CC(=O)N1CCN(Cc2cccc(C)c2)c3ccccc13	D7T	1-(4-(3-methylbenzyl)-3,4-dihydroquinoxalin-1(2h)-yl)ethanone
Cc1cc(n2C=CNC(=O)c12)c3cc(C[S](C)(=O)=O)cnc3Oc4ccc(F)cc4F	D7U	6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2h-pyrrolo[1,2-a]pyrazin-1-one
CN(C)CC\C=C1\c2ccccc2COc3ccccc13	D7V	(3z)-3-(dibenzo[b,e]oxepin-11(6h)-ylidene)-n,n-dimethylpropan-1-amine
CN1CC(=O)N=C1NC(=O)Nc2cccc(Cl)c2	D7W	1-(3-chlorophenyl)-3-(3-methyl-5-oxidanylidene-4~{h}-imidazol-2-yl)urea
Cc1cc(n2C=CNC(=O)c12)c3cc(N[S](C)(=O)=O)ccc3Oc4ccccc4	D7X	n-[3-(8-methyl-1-oxidanylidene-2h-pyrrolo[1,2-a]pyrazin-6-yl)-4-phenoxy-phenyl]methanesulfonamide
CC(C)N[C@@H](CSCCNC(=O)OC(C)(C)C)C(=O)NCc1cccnc1	D7Y	tert-butyl (2-{[(2r)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate
Cl[Pt]1(Cl)N[C@@H]2CCCC[C@H]2N1	D7Z	ptcl2(1(r),2(r)-dach)
CCCCc1oc2c3ccccc3nc(N)c2n1	D80	2-butyl[1,3]oxazolo[4,5-c]quinolin-4-amine
CC(C)(C)OC(=C)N[C@H](CSC[C@H](NC1CCCC1)C(=O)NCc2cccnc2)Cc3ccccc3	D81	s-{(2s)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-n~2~-cyclopentyl-n-[(pyridin-3-yl)methyl]-l-cysteinamide
NC(=O)OC[C@@H]1NC(=N)N2CC[C@H](O)[C@@]23NC(=N)N[C@@H]13	D82	beta-saxitoxinol
NC(=N)c1ccc(cc1)c2ccc(cc2)c3[nH]c4cc(ccc4c3)C(N)=N	D83	2-(4'-carbamimidoylbiphenyl-4-yl)-1h-indole-6-carboximidamide
FC(F)Oc1ccccc1Cn2c(COc3cccc(c3)N4CCCC4=O)nc5ccc(cc25)C6=CNC(=O)C=C6	D84	5-(1-{[2-(difluoromethoxy)phenyl]methyl}-2-{[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl}-1h-benzimidazol-6-yl)pyridin-2(1h)-one
N[S](=O)(=O)c1ccc(cc1)N(CCC(O)=O)c2sc(Cl)c(n2)c3ccc(Cl)cc3	D85	3-[[5-chloranyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(4-sulfamoylphenyl)amino]propanoic acid
NC(=[NH2+])N1CCCCC1	D86	[azanyl(piperidin-1-yl)methylidene]azanium
CCCCc1oc2c(N)nc3ccccc3c2c1	D87	2-butylfuro[2,3-c]quinolin-4-amine
COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)cc(Cl)c1Cl	D88	4-[(3,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CC[S](=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)c3cc(C)c4n3CC=NC4=O	D89	6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(ethylsulfonylmethyl)pyridin-3-yl]-8-methyl-4h-pyrrolo[1,2-a]pyrazin-1-one
N[C@H]1[C@H](O)[C@H](O)C[C@@H]1C2CCCCC2	D8A	(1r,2s,3r,4r)-3-amino-4-cyclohexylcyclopentane-1,2-diol
COc1cccc(c1)C#Cc2cccc(C)n2	D8B	2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine
CN1CCN(CC1)c2ccc3C4=C(CN(CC4)C(=O)c5ccc(N[S](C)(=O)=O)c(Cl)c5)C(=O)Oc3c2C	D8C	n-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxidanylidene-2,4-dihydro-1h-chromeno[3,4-c]pyridin-3-yl]carbonyl]phenyl]methanesulfonamide
CNC(=O)[C@@H](C1CCCCC1)N2CCC[C@H]2C(O)=O	D8D	1-[(1r)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-l-proline
CN1CCCC[C@H](NC(=O)c2cc(C)on2)C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)N[C@H](CO)CCC1=O	D8E	~{n}-[(2~{s},5~{s},14~{s})-2-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-9-methyl-3,8,15-tris(oxidanylidene)-1,4,9-triazacyclopentadec-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
CCCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O	D8F	(4-nitrophenyl) hexanoate
Cn1c2cc(C)sc2c3C=NN(Cc4ccccc4F)C(=O)c13	D8G	6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5h-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one
COCCCNc1cncc(CCc2cc(C)cc(N)n2)c1	D8H	6-(2-(5-(3-methoxypropylamino)pyridin-3-yl)ethyl)-4-methylpyridin-2-amine
COc1cccc(CNCC[S](O)(=O)=O)c1	D8I	2-[(3-methoxybenzyl)amino]ethanesulfonic acid
N[C@@H]1CO[C@H](CNC(=O)c2ccc(F)cc2)[C@H]1O	D8J	2-amino-1,4-anhydro-2,5-dideoxy-5-[(4-fluorobenzene-1-carbonyl)amino]-d-arabinitol
Cc1onc(c1)C(=O)N[C@H]2CNC(=O)[C@H]3CCCN3C(=O)CC[C@@H](CO)NC(=O)[C@H](Cc4ccc(F)cc4)NC2=O	D8K	~{n}-[(5~{s},8~{s},11~{s},15~{r})-8-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2,7,10,14-tetrakis(oxidanylidene)-1,6,9,13-tetrazabicyclo[13.3.0]octadecan-11-yl]-5-methyl-1,2-oxazole-3-carboxamide
CS[C@H](Cc1c[nH]c2ccccc12)C(O)=O	D8L	(2r)-3-(1h-indol-3-yl)-2-methylsulfanyl-propanoic acid
NC[C@H]1O[C@@H](CC(=O)NCc2ccccn2)[C@H](O)[C@@H]1O	D8M	2-[(2s,3r,4s,5r)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-n-(pyridin-2-ylmethyl)acetamide
CC(=O)Nc1ccc(cc1)[C@H]2CC=NO2	D8N	~{n}-[4-[(5~{r})-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanamide
CN1[C@H](CO)CCNCc2ccc(C)nc12	D8P	[(2s)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
CN1C=C(C=CC1=O)C(=O)NCCN	D8Q	~{n}-(2-azanylethyl)-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
C[C@@H](O)C(=O)NCCCC[C@H](N)C(O)=O	D8R	(2~{s})-2-azanyl-6-[[(2~{r})-2-oxidanylpropanoyl]amino]hexanoic acid
OC(=O)c1sc2c(ccc3ccccc23)c1	D8S	benzo[g][1]benzothiole-2-carboxylic acid
OC[C@@H](O)[C@@H](O)[C@H](O)C(O)=O	D8T	d-arabinonic acid
[2H+]	D8U	deuterium(1+)
CN(CC#C)Cc1scc(n1)C2(O)CCNCC2	D8V	4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)piperidin-4-ol
N[S](=O)(=O)c1sc(N[S](=O)(=O)c2ccccc2)nn1	D8W	5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide
CC(C)CC(=O)C(O)(O)[C@@H](O)CO[P](O)(O)=O	D8X	(2s)-2,3,3-trihydroxy-6-methyl-4-oxoheptyl dihydrogen phosphate
Nc1ncccc1CCc2cccc(Cl)c2	D8Y	3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine
CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3	D8Z	artemether
CN1CCc2nc(sc2C1)C(=O)Nc3ccccc3NC(=O)c4[nH]c5ccc(Cl)cc5c4	D90	n-(2-{[(5-chloro-1h-indol-2-yl)carbonyl]amino}phenyl)-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CC(C)C[C@@H]1CN(CCN1C(=O)c2ncc(cn2)c3ccncc3)[S](=O)(=O)c4[nH]c5ccc(Cl)cc5c4	D91	5-chloro-2-({3-isobutyl-4-[(5-pyridin-4-ylpyrimidin-2-yl)carbonyl]piperazin-1-yl}sulfonyl)-1h-indole
CN1CCc2nc(sc2C1)C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c4[nH]c5ccc(Cl)cc5c4	D92	n-((1r,2s)-2-(5-chloro-1h-indole-2-carboxamido)cyclohexyl)-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamide
CN1CCc2nc(sc2C1)C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c4[nH]c5ccc(Cl)cc5c4	D93	n-((1r,2r)-2-(5-chloro-1h-indole-2-carboxamido)cyclohexyl)-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamide
CN1CCN(CC1)[C@H]2C[C@H](C2)c3nc(c4ccc5ccc(nc5c4)c6ccccc6)c7n3ccnc7N	D94	3-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4)OC(=O)CCC(O)=O	D95	artesunate
NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)c2C(=O)N1	D96	n-{4-[(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}-d-glutamic acid
O[C@H]1[C@H](NCc2cnc3ccccc3c2)[C@H]4CO[C@H](O4)[C@@H]1N5CCOCC5	D97	(1s,2s,3s,4r,5r)-4-(morpholin-4-yl)-2-[(quinolin-3-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
NC(=N)c1ccc(c(O)c1)c2ccc(cc2)c3[nH]c4ccc(cc4n3)C(N)=N	D98	2-(4'-carbamimidoyl-2'-hydroxybiphenyl-4-yl)-1h-benzimidazole-5-carboximidamide
CC(C)(C)CN(C(=O)CCC(=O)N1CCC[C@H](C1)C(O)=O)c2ccc(Cl)cc2[C@H](O)c3ccccc3Cl	D99	(3r)-1-{4-[{4-chloro-2-[(s)-(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid
COc1cccc([C@H]2O[C@H](CC(=O)N[C@@H](CC(O)=O)C(O)=O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc23)c1OC	D9A	n-{[(3r,5s)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-l-aspartic acid
CN(C)CCN1C(=O)Oc2ccc(NC(=O)C3=CN(C)C(=O)C=C3)cc12	D9B	~{n}-[3-[2-(dimethylamino)ethyl]-2-oxidanylidene-1,3-benzoxazol-5-yl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
CCOc1c(OC)ccc2C=C3N(C)C(=O)c4ccc(OC)c(Oc12)c34	D9C	4-ethoxy-5,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
OCc1oc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCOCC4)cc1	D9D	(1s,2s,3s,4r,5r)-2-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-4-(morpholin-4-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
C[C@@H]1CCC\C=C\C=C/[C@H](O)C[C@@H](O)C\C=C\C=C\[C@@H](O)C\C=C\C=C/C(=O)O1	D9F	(3~{z},5~{e},8~{s},9~{e},11~{e},14~{s},16~{r},17~{z},19~{e},24~{r})-24-methyl-8,14,16-tris(oxidanyl)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CCCCCCCCCCCC[N+](C)(C)CC([O-])=O	D9G	n-dodecyl-n,n-dimethylglycinate
N[S](=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1	D9H	4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonamide
CCOC(=O)c1sc(nc1C)N(CCC(O)=O)c2ccc(cc2)[S](N)(=O)=O	D9I	3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoic acid
Cc1nn(c(n1)[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)c5cc(Cl)ccc5C(F)(F)F	D9J	(2~{s},3~{r},4~{r},5~{r},6~{r})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
Cc1ncccc1N[C@H]2CCC[S](=O)(=O)C2	D9K	~{n}-[(3~{s})-1,1-bis(oxidanylidene)thian-3-yl]-2-methyl-pyridin-3-amine
CC(=O)NCCSC(=O)CCC(O)=O	D9L	4-(2-acetamidoethylsulfanyl)-4-oxidanylidene-butanoic acid
O[C@H]1[C@H](NCc2ccncc2)[C@H]3CO[C@H](O3)[C@@H]1N4CCOCC4	D9M	(1s,2s,3s,4r,5r)-4-(morpholin-4-yl)-2-[(pyridin-4-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4ccc(cc4)C(=O)OC)cc1	D9N	methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate
C[C@@H]1CCC\C=C\C=C/[C@H](O)C[C@@H](O)C\C=C\C=C\[C@H](C/C=C\C=C\C(=O)O1)OC(=O)CCC(O)=O	D9O	4-[[(3~{e},5~{z},8~{s},9~{e},11~{e},14~{s},16~{r},17~{z},19~{e},24~{r})-24-methyl-14,16-bis(oxidanyl)-2-oxidanylidene-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxidanylidene-butanoic acid
C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)c2ccc3ccc4cccc5ccc2c3c45	D9P	1-desthiobiotinylpyrene
CN1C=C(C=CC1=O)C(=O)NCCN2CCCC2	D9Q	1-methyl-6-oxidanylidene-~{n}-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
CN(Cc1onc(C[C@H]2CNCC[C@H]2CC(=O)Nc3sccn3)c1)Cc4ccccc4	D9S	2-{(3r,4s)-3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]piperidin-4-yl}-n-(1,3-thiazol-2-yl)acetamide
CN1C=C(C=CC1=O)C(=O)NCC2(N)CCCCC2	D9T	~{n}-[(1-azanylcyclohexyl)methyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[C@H](CCCCNC1=O)NC(N)=N)cc2	D9U	1-[(10~{s},17~{s},20~{s})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine
O[C@H]1[C@H](NCc2occc2)[C@H]3CO[C@H](O3)[C@@H]1N4CCCCC4	D9V	(1s,2s,3s,4r,5r)-2-[(furan-2-ylmethyl)amino]-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
C[C@]1(COCC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2	D9W	~{n}-[3-[(3~{r})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4C(=O)[C@H](NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)[C@H]5Oc6cc(cc(OCc7ccc(CN8CCOCC8)cc7)c6N=C5c4c3C2=O)N9CCN(CC9)CC(C)C	D9X	(2s,7r,7ar,13ap,16z,18e,20s,21s,22r,23r,24r,25s,26r,27s,28e)-5,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(2-methylpropyl)piperazin-1-yl]-12-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1,6,15-trioxo-1,2,7,7a-tetrahydro-6h-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate
O[C@H]1[C@H](NC(=O)NC2CCCCC2)[C@H]3CO[C@H](O3)[C@@H]1N4CCCCC4	D9Y	1-cyclohexyl-3-[(1s,2s,3s,4r,5r)-3-hydroxy-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
N[S](=O)(=O)c1sc(nn1)c2ccccc2Cl	D9Z	5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	DA	2'-deoxyadenosine-5'-monophosphate
Nc1ccc(N)nc1	DA1	pyridine-2,5-diamine
CN(C)C(=N)NCCC[C@H](N)C(O)=O	DA2	ng,ng-dimethyl-l-arginine
N[C@@H](C[C@H]1CC(=NO1)C(O)=O)C(O)=O	DA3	(2s,5',s)-2-amino-3-(3-carboxy-2-isoxazolin-5-yl)propanoic acid
N[S](=O)(=O)c1cccc(c1)C#C	DA4	3-ethynylbenzenesulfonamide
CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(Br)c3[nH+]c12	DA5	5-bromo-9-amino-n-ethyl(diaminomethyl)acridine-4-carboxamide
CN(C)CCNC(=O)c1cccc2c([NH3+])c3ccc(Br)cc3[nH+]c12	DA6	6-bromo-9-amino-n-ethyl(diaminomethyl)acridine-4-carboxamide
CN(C)CCNC(=O)c1cccc2c(N)c3cccc(F)c3nc12	DA7	5-fluoro-9-amino-(n-(2-dimethylamino)ethyl)acridine-4-carboxamide
CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O	DA8	octyl 3-deoxy-2-o-(6-deoxy-alpha-l-galactopyranosyl)-beta-d-xylo-hexopyranoside
SCCNC(=O)CN=[N+]=[N-]	DA9	2-azido-n-(2-sulfanylethyl)ethanamide
C[C@H](N)[C@@H](CCCCCC(O)=O)NC(=O)O[Al-](F)(F)F	DAA	8-amino-7-carboxyamino-nonanoic acid with aluminum fluoride
NCC[C@H](N)C(O)=O	DAB	2,4-diaminobutyric acid
CCCCCCC\C=C/C(=O)SCCNC(C)=O	DAC	2-decenoyl n-acetyl cysteamine
Nc1ncnc2n(cnc12)[C@@H]3CC[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3	DAD	2',3'-dideoxyadenosine-5'-triphosphate
O[P@](=O)(OCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)O[P@@](O)(=O)O[Be-](F)(F)F	DAE	o,p-dinitrophenyl aminoethyldiphosphate-beryllium trifluoride
O[C@H]1OC(=C)[C@@H](N[C@H]2C=C(C=O)C(=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	DAF	4,6-dideoxy-4-{[(1s,5r,6s)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-d-xylo-hex-5-enopyranose
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N	DAG	4-amino-4,6-dideoxy-beta-d-glucopyranose
N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O	DAH	3,4-dihydroxyphenylalanine
CCCCCN1C(=O)[C@H]2C3c4ccccc4C(CO)([C@H]2C1=O)c5ccccc35	DAI	(3as,9as)-2-pentyl-4-hydroxymethyl-3a,4,9,9a-tetrahydro-4,9[1',2']-benzeno-1h-benz[f]isoindole-1,3(2h)-dione
CC1=C(N)C(=O)c2c(C)c3C[C@@H]([NH3+])Cn3c2C1=O	DAJ	decarbamoyl-2,7-diaminomitosene
CN(C)c1ccc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)cc1	DAK	4-(n,n-dimethylamino)cinnamoyl-coa
C[C@@H](N)C(O)=O	DAL	d-alanine
CNC(=C)C(O)=O	DAM	n-methyl-alpha-beta-dehydroalanine
CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	DAN	2-deoxy-2,3-dehydro-n-acetyl-neuraminic acid
CCCCCCCCCCCC(O)=O	DAO	lauric acid
NC(=N)c1ccc(cc1)c2[nH]c3cc(ccc3c2)C(N)=N	DAP	6-amidine-2-(4-amidino-phenyl)indole
O[P@](=O)(OCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)O[P@@](O)(=O)O[Be](F)(F)F	DAQ	o,p-dinitrophenyl aminopropyldiphosphate beryllium trifluoride
N[C@H](CCCNC(N)=[NH2+])C(O)=O	DAR	d-arginine
N[C@H](CC(O)=O)C(O)=O	DAS	d-aspartic acid
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P](O)(O)=O)O3	DAT	2'-deoxyadenosine-5'-diphosphate
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O	DAU	2'deoxy-thymidine-5'-diphospho-alpha-d-glucose
[NH3+]CCCCC(O)=O	DAV	delta-amino valeric acid
N[S](=O)(=O)c1ccc(cc1)C(=O)N[C@@H](c2ccccc2)c3cnnn3CC(=O)NCCCS	DAW	n-[(s)-(1-{2-oxo-2-[(3-sulfanylpropyl)amino]ethyl}-1h-1,2,3-triazol-5-yl)(phenyl)methyl]-4-sulfamoylbenzamide
C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3[nH+]c12	DAX	5-bromo-n[2-(dimethylamino)ethyl]-9-aminoacridine-4-carboxamide
C[C@@H]1C[C@H]2[C@@H]3C=C(C)C4=Cc5n(ncc5C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO)c6ccccc6	DAY	1-[(1r,2r,3as,3bs,10ar,10bs,11s,12as)-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-hydroxyethanone
N[Zn]N	DAZ	diaminozinc
CN(CC#C)CC1=Cc2ccccc2Oc3ccccc13	DB0	n-(dibenzo[b,f]oxepin-10-ylmethyl)-n-methyl-n-prop-2-ynylamine
NC(=O)c1cccc(O)c1O	DB1	2,3-dihydroxybenzamide
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C/C/C=C/CCCCC	DB3	(11z,14e)-n-[(2s,3s,4r)-1-(alpha-d-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
CCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@H]1O)OC(=O)CCC	DB4	(2r)-3-{[(r)-hydroxy{[(1r,2r,3r,4r,5s,6r)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate
OC(=O)O[C@H]1CCCCCc2[nH]nnc12	DB5	[(4~{s})-4,5,6,7,8,9-hexahydro-1~{h}-cycloocta[d][1,2,3]triazol-4-yl] hydrogen carbonate
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C\C\C=C\CCCCC	DB6	(11e,14e)-n-[(2s,3s,4r)-1-(alpha-d-glucopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
CCCCOC(=O)c1ccccc1C(=O)OCCCC	DB7	dibutyl benzene-1,2-dicarboxylate
COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl	DB8	4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
NC(=N)c1ccc(cc1)c2cccc(c2)c3[nH]c4cc(ccc4n3)C(N)=N	DB9	2-{4'-[amino(imino)methyl]biphenyl-3-yl}-1h-benzimidazole-6-carboximidamide
Cc1cccc(C)c1OCC(O)=O	DBA	(2,6-dimethyl-phenoxy)-acetic acid
CC[C@@H](N)C(O)=O	DBB	d-alpha-aminobutyric acid
O[C@@H]1O[C@H](CS)[C@@H](CS)O1	DBC	(4s,5s)-4,5-bis(mercaptomethyl)-1,3-dioxolan-2-ol
OC(=O)C(=O)Nc1sc2[C@H](COC3=N[S](=O)(=O)c4ccccc34)OCCc2c1C(O)=O	DBD	7-(1,1-dioxo-1h-benzo[d]isothiazol-3-yloxymethyl)-2-(oxalyl-amino)-4,7-dihydro-5h-thieno[2,3-c]pyran-3-carboxylic acid
Oc1ccc(cc1)C(=O)c2ccc(O)cc2	DBE	bis(4-hydroxyphenyl)methanone
OC(=O)c1cccc2c1oc3c(cccc23)C(O)=O	DBF	dibenzofuran-4,6-dicarboxylic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)N[P@](O)(=O)Nc4ccc(cc4N)C(=O)c5ccccc5)[C@@H](O)[C@H]3O	DBG	3-aminobenzophenone-4-yl-aminohydroxyphosphinylaminophosphonic acid-guanylate ester
OC(=O)c1cccc(O)c1O	DBH	2,3-dihydroxy-benzoic acid
Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@H]3O)c2cc1C	DBI	phosphoric acid mono-[5-(5,6-dimethyl-benzoimidazol-1-yl)-4-hydroxy-2-hydroxymethyl-tetrahydro-furan-3-yl] ester
OCc1cccc2OCCOc12	DBJ	2,3-dihydro-1,4-benzodioxin-5-ylmethanol
CCCCCCCCCCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2C[C@@H](OC(=O)\C(C)=C/C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]13O)C	DBK	(3s,3ar,4s,6s,6as,8r,9bs)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl dodecanoate
C[C@@H](O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(C)ncnc23	DBM	9-(6-deoxy-beta-d-allofuranosyl)-6-methylpurine
C1CN=C(N1)c2ccc(cc2)c3sc(cc3)c4[nH]c5cc(ccc5n4)C6=NCCN6	DBN	6-(4,5-dihydro-1h-imidazol-2-yl)-2-{5-[4-(4,5-dihydro-1h-imidazol-2-yl)phenyl]thien-2-yl}-1h-benzimidazole
Cc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C3=Cc4ccccc4Oc5ccccc35)c1	DBO	n-{(1s,2r)-1-benzyl-2-hydroxy-3-[(3-methylbenzyl)amino]propyl}dibenzo[b,f]oxepine-10-carboxamide
NCc1cccc(N)c1	DBP	1,3-diaminobenzyl phenylalanine
NC1=N/C(C(=O)N1)=C2/CCNC(=O)c3[nH]ccc23	DBQ	debromohymenialdisine
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCNC(=O)C34CC5CC(CC(C5)C3)C4	DBR	adamantane-1-carboxylic acid-5-dimethylamino-naphthalene-1-sulfonylamino-butyl-amide
OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O	DBS	2-(2,3-dihydroxy-benzoylamino)-3-hydroxy-propionic acid
CCCCCCCC1=C(O)C(=O)c2scnc2C1=O	DBT	5-heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione
C\C=C(/N)C(O)=O	DBU	(2z)-2-aminobut-2-enoic acid
CC1=C(C=C)C(=O)N[C@@H]1CC2=N\C(=C/c3[nH]c(\C=C4/NC(=O)C(=C4C=C)C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O	DBV	15,16-dihydrobiliverdin
Oc1ccc2C=C3N(Cc2c1O)C=CC4=C3CC5=C(C4)OCO5	DBW	4,14-dihydro-8h-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline-9,10-diol
Oc1ccc(O)c(c1)[S](O)(=O)=O	DBX	2,5-dihydroxybenzenesulfonic acid
N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(O)=O	DBY	3,5 dibromotyrosine
N[C@@H](CNC(=O)c1ccccc1)C(O)=O	DBZ	3-(benzoylamino)-l-alanine
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	DC	2'-deoxycytidine-5'-monophosphate
CC(C)C[C@H](N)CN[C@@H](Cc1ccccc1)C(O)=O	DC0	n-[(2s)-2-amino-4-methylpentyl]-l-phenylalanine
CC1(C)CC(=O)CC(=O)C1	DC1	5,5-dimethylcyclohexane-1,3-dione
CC(=O)N[C@@H](CS[C@@H](Cl)CCl)C(O)=O	DC2	n-acetyl-s-[(1s)-1,2-dichloroethyl]-l-cysteine
Cc1cccc(c1)c2cn(CC[C@H](N)Cc3cc(F)c(F)cc3F)nn2	DC3	(2r)-4-[4-(3-methylphenyl)-1h-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
Clc1ccc2oc3ccccc3c2c1	DC4	2-chlorodibenzofuran
Clc1cccc(Cl)c1c2ccccc2	DC5	2,6-dichlorobiphenyl
COC(=O)[C@]1(C)CCC(=O)[C@H](C1)C(=O)OC(C)(C)C	DC6	~{o}3-~{tert}-butyl ~{o}1-methyl (1~{r},3~{s})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
CN(Cc1cccnc1)Cc2scc(n2)C3(O)CCNCC3	DC7	4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-4-yl]piperidin-4-ol
Oc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3[C@@H]4CC(F)(F)C[C@H]24	DC8	(3as,4r,9br)-2,2-difluoro-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
CCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	DCA	desulfo-coenzyme a
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](F)[C@@H](O[C@@H]2CO)Oc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O	DCB	2,4-dinitrophenyl-2-deoxy-2-fluoro-beta-d-cellobioside
CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	DCC	dodecyl-coa
CCN(CC)C(S)=S	DCD	diethylcarbamodithioic acid
ClCCCl	DCE	1,2-dichloroethane
OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23	DCF	2'-deoxycoformycin
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	DCG	2'-deoxy-guanosine-5'-monophosphate
CCOC(=O)[C@@H](Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(OC4CCNC4)cc3	DCH	3-(7-diaminomethyl-naphthalen-2-yl)-propionic acid ethyl ester
CC[C@H](C)CN	DCI	2-methyl-butylamine
C[N+](C)(CCO)Cc1cn(nn1)c2cc(nc(c2)C(O)=O)C(O)=O	DCJ	n-((1-(2,6-dicarboxypyridin-4-yl)-1h-1,2,3-triazol-4-yl)methyl)-2-hydroxy-n,n-dimethylethanaminium
C[N+](C)(C)C[C@@H](O)CC(O)=O	DCK	(2s)-3-carboxy-2-hydroxy-n,n,n-trimethylpropan-1-aminium
CC(C)C[C@H](N)CO	DCL	2-amino-4-methyl-pentan-1-ol
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	DCM	2'-deoxycytidine-5'-monophosphate
Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2	DCN	diclosan
OC(=O)C(C[P](O)(O)=O)=C(Cl)Cl	DCO	3,3-dichloro-2-phosphonomethyl-acrylic acid
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O2	DCP	2'-deoxycytidine-5'-triphosphate
CCCCCCCCCCC1=C(C)C(=O)C(=C(OC)C1=O)OC	DCQ	2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CCCCCCCCCCCCCCCCCCCC(O)=O	DCR	icosanoic acid
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H]2CONC2=O)c1O	DCS	d-[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl]-n,o-cycloserylamide
NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O2	DCT	2',3'-dideoxycytidine 5'-triphosphate
C[N+](C)(C)CCCCCCCCCC[n+]1c2cc(N)ccc2c3ccc(N)cc3c1c4ccccc4	DCU	3,8-diamino-5,10'-(trimethylammonium)decyl-6-phenyl phenanthridinium
CC(=O)N(O)CC[C@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O	DCV	[(1r)-3-[acetyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid
O=C(NC1CCCCC1)NC2CCCCC2	DCW	dicyclohexylurea
CCCCCCCCCC[P](C)(C)=O	DCX	decyl(dimethyl)phosphine oxide
N[C@H](CS)C(O)=O	DCY	d-cysteine
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO)O2	DCZ	2'-deoxycytidine
COc1nc(N)nc2CN([C@H]3[C@@H](O)CCCCC3(F)F)C(=O)c12	DD0	2-azanyl-6-[(1~{s},7~{s})-2,2-bis(fluoranyl)-7-oxidanyl-cycloheptyl]-4-methoxy-7~{h}-pyrrolo[3,4-d]pyrimidin-5-one
Nc1nc(N)c2c(OCC3CCN(CC3)Cc4ccccc4F)cccc2n1	DD1	5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine
Nc1nc(N)c2c(OCC3CCN(CC3)Cc4cccc(Cl)c4Cl)cccc2n1	DD2	5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine
C[C@H](Oc1cccc2nc(N)nc(N)c12)c3cccc(Cl)c3	DD3	5-[(1s)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine
Cc1ccc(cc1F)c2noc(n2)[C@H]3C[C@@H](O)CN3	DD4	(3r,5r)-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
O[C@H](CN1CCOCC1)Cn2ccc(n2)c3ccc(OC(F)F)c(OC4CCCC4)c3	DD5	(2~{r})-1-[3-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
CC1=C(C#CC(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1	DD6	(3s,3'r,5r,6s,7cis)-7',8'-didehydro-5,6-dihydro-5,6-epoxy-beta,beta-carotene-3,3'-diol
O[C@H]1[C@H](NCc2ccccc2)[C@H]3CO[C@H](O3)[C@@H]1Sc4ccccc4	DD7	(1s,2s,3s,4r,5r)-2-(benzylamino)-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CN1C(=O)N(C2CCOCC2)c3c1cnc4ccc(cc34)c5cccnc5	DD8	3-methyl-1-(oxan-4-yl)-8-pyridin-3-yl-imidazo[4,5-c]quinolin-2-one
CCCCCCCCC	DD9	nonane
C[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O	DDA	beta-d-olivopyranose
C[C@H]1O[C@@H](O)C[C@](C)(O)[C@@H]1O	DDB	3-methyl-2,6-dideoxy-beta-d-allopyranose
Oc1ccc2C(=O)C[C@H](Oc2c1)c3ccccc3	DDC	7-hydroxy-2-phenyl-chroman-4-one
OC(=O)CNC(=O)[C@@H]1CSCN2CN1C(=O)CC[C@H]2C(O)=O	DDD	(5r,10s)-5-{[(carboxymethyl)amino]carbonyl}-7-oxo-3-thia-1,6-diazabicyclo[4.4.1]undecane-10-carboxylic acid
C[N+](C)(C)[C@H](CCc1[nH]cc(C[C@H](N)C(O)=O)n1)C(N)=O	DDE	{3-[4-(2-amino-2-carboxy-ethyl)-1h-imidazol-2-yl]-1-carbamoyl-propyl}-trimethyl-ammonium
NC1=NC(=O)C2=C(NC[C@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C2)N1	DDF	5,10-dideazatetrahydrofolic acid
NC1=Nc2n(cnc2C(=O)N1)[C@H]3CC[C@@H](CO[P](O)(O)=O)O3	DDG	2',3'-dideoxy-guanosine-5'-monophosphate
CC(=O)c1c(C)c2C=C3N=C(C=C4[N@@]5[Fe]n2c1C=C6N=C(C=C5C(=C4C)CCC(O)=O)C(=C6C)CCC(O)=O)C(=C3C(O)=C)C	DDH	[7,12-deacetyl-3,8,13,17-tetramethyl-21h,23h-porphine-2,18-dipropanoato(2-)-n21,n22,n23,n24]-iron
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2C[C@H]3[C@H](c4cc5ccccc5cc4C3=O)[C@@]26C(=O)CCc7ccccc67	DDI	spiro[naphthalene-2(3h),3'(10'h)-pentaleno[1,2-b]naphthalene]-3,10'-dione, 2'-[(2-amino-2-deoxy-b-d-gulopyranosyl)oxy]-1,1',2',3'a,4,10'a-hexahydro-,(2'r,3'as,10'ar)-(9ci)
COc1cc(ccc1N)c2ccc(N)c(OC)c2	DDJ	3,3'-dimethoxybiphenyl-4,4'-diamine
NCCCCC[C@@H](C[SeH])C(O)=O	DDK	(2r)-7-amino-2-(selanylmethyl)heptanoic acid
C[C@H]1O[C@@H](O)C[C@@H](O)[C@H]1O	DDL	2,6-dideoxy-beta-d-galactopyranose
OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O	DDM	2-hydroxymethyl-piperidine-3,4,5-triol
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C[C@@H](O)NC2=O	DDN	3,4-dihydro-2'-deoxyuridine-5'-monophosphate
N[C@H](CCCCO)C(O)=O	DDO	6-hydroxy-d-norleucine
Nc1nc(O)c(N)c(O)n1	DDP	2,4-diamino-4,6-dihydroxypyrimidine
CCCCCCCCCC[N+](C)(C)[O-]	DDQ	decylamine-n,n-dimethyl-n-oxide
CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC	DDR	(2s)-3-hydroxypropane-1,2-diyl didecanoate
Nc1ncnc2n(cnc12)[C@H]3CC[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3	DDS	2',3'-dideoxyadenosine triphosphate
CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](Cc3ccc(O[S](=O)(=O)c4cccc5c(cccc45)N(C)C)cc3)C(O)=O	DDT	n,o-didansyl-l-tyrosine
C[C@H]1O[C@H](C[C@@H]1O)N2C=CC(=O)NC2=O	DDU	2'-5'dideoxyuridine
O[C@H]1[C@H](NCC2CC2)[C@H]3CO[C@H](O3)[C@@H]1Sc4ccccc4	DDV	(1s,2s,3s,4r,5r)-2-[(cyclopropylmethyl)amino]-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
NCCCCC[C@@H](CS)C(O)=O	DDW	(2r)-7-amino-2-(sulfanylmethyl)heptanoic acid
O[C@H]1O[C@H](CO[P](O)(O)=O)C=C1	DDX	2',3'-dehydro-2',3'-dideoxyribofuranose-5'-phosphate
NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O2	DDY	2',3'-dideoxycytosine-5'-diphosphate
N[C@@H](C(O)O)C(O)=O	DDZ	3,3-dihydroxy l-alanine
NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CCNC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC1=O)NC(N)=N)c2	DE0	1-[(9~{r},16~{s},19~{s})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine
CCCCCCCCCCO	DE1	decan-1-ol
CC(=O)[C@@H](O)CO	DE2	1-deoxy-l-erythrulose
CCN(CC)C(=O)c1cccc(C)c1	DE3	n,n-diethyl-3-methylbenzamide
OCc1ccc(N[C@@H]2CCN(C2)Cc3ccccc3)cc1[N+]([O-])=O	DE4	(4-{[(3r)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol
NCC(=O)Nc1sccn1	DE5	2-azanyl-~{n}-(1,3-thiazol-2-yl)ethanamide
C[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N	DE6	1-[(5~{s},8~{r},15~{s},18~{s})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
OCc1ccc(N[C@H]2CCCNC2)cc1[N+]([O-])=O	DE7	(2-nitro-4-{[(3s)-piperidin-3-yl]amino}phenyl)methanol
Cc1cc2[nH]c1cc3nc(cc4[nH]c(cc5cc(C)c(c2)n5)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C	DE9	3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid
Nc1ncnc2n(C[C@@H](O)[C@@H](O)C(O)=O)cnc12	DEA	d-eritadenine
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C	DEB	6-deoxyerythronolide b
OC(=O)CCCCCCCCC(O)=O	DEC	sebacic acid
CN(C)CCO[P@](O)(=O)O[P](O)(O)=O	DED	2-dimethylamino-ethyl-diphosphate
CCOC(=O)c1c(C)[nH]nc1C	DEE	3,5-dimethyl-1h-pyrazole-4-carboxylic acid ethyl ester
CCC(=O)[N@]1CCCCCNC(=O)CCC(=O)[N@]2CCCCCNC(=O)CCC(=O)N(CCCCCNO[S](C)(=O)=O)O[Fe](O1)O2	DEF	deferoxamine mesylate fe(iii) complex
CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	DEG	butyl alpha-d-mannopyranoside
COc1ccc2cc3c4cc(O)c(OC)cc4CC[n+]3cc2c1O	DEH	2,9-dihydroxy-3,10-dimethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium
CS\C=C(O)\C(O)=O	DEI	(2z)-2-hydroxy-3-(methylsulfanyl)prop-2-enoic acid
CC(C)N[C@@H](CSC[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3	DEJ	tert-butyl [(2s)-1-(1h-indol-3-yl)-3-{[(2r)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
OC[C@@H]1C[C@H](O)[C@@H](O)[C@@H](O1)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO	DEL	4-deoxylactose
CCCCCCCCCCOCO	DEM	decyloxy-methanol
C1C=Cc2ccccc12	DEN	indene
CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[C@H](CCN3C(=O)c4ccccc4C3=O)C(O)=O	DEO	2-[2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)ethyl]-4-(4'-ethoxy-1,1'-biphenyl-4-yl)-4-oxobutanoic acid
CCO[PH](=O)OCC	DEP	diethyl phosphonate
Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34	DEQ	dequalinium
O[C@@H](CO[P](O)(O)=O)[C@@H](O)C(O)=O	DER	d-4-phosphoerythronic acid
CC\C(c1ccc(O)cc1)=C(CC)/c2ccc(O)cc2	DES	diethylstilbestrol
CCCCCCCCCCC[N+](C)(C)[O-]	DET	undecylamine-n,n-dimethyl-n-oxide
CC1=CC2=CC3=[N@+]4C(=Cc5n6c(C=C7C(=CC8=[N@+]7[Co@@+3]46[N@@]2C1=C8)C)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O	DEU	co(iii)-(deuteroporphyrin ix)
CC(C)(C)OC(=O)N[C@H](CSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3	DEV	tert-butyl [(2s)-1-{[(2s)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate
NCC(=O)N1CCc2sccc2C1	DEW	2-azanyl-1-(6,7-dihydro-4~{h}-thieno[3,2-c]pyridin-5-yl)ethanone
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	DEX	dexamethasone
CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(O[C@H](C)C(N)=O)cc3[S](=O)(=O)N2)O)c4sccc4	DEY	(2r)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2h-1,2,4-benzothia diazin-7-yl}oxy)propanamide
O[C@H](CO[P](O)(O)=O)[C@@H](O)C(O)=O	DEZ	4-phospho-d-erythronate
OC(=O)Cc1ccc(c(F)c1)c2ccccc2	DF0	(2-fluorobiphenyl-4-yl)acetic acid
C[C@@H](O)CNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12	DF1	(2r)-1-[(5,6-diphenyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
OC[C@H](O)CNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12	DF2	(2r)-3-{[(4z)-5,6-diphenyl-6,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-ylidene]amino}propane-1,2-diol
FC(F)(F)c1cccc(c1)C(=O)NCCn2cc(SCC(=O)Nc3ccc4OCCOc4c3)c5ccccc25	DF3	n-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}-1h-indol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)C(=[O+][C@H]1[C@H](O)[C@H](O)CO)C([O-])=O	DF4	(3r,4r,5r,6r)-5-(acetylamino)-3-fluoro-4-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]-3,4,5,6-tetrahydropyranium-2-carboxylate
COc1ccc2c(ccc[n+]2C(=O)c3ccc(cc3)[S](N)(=O)=O)c1	DF5	6-methoxy-1-(4-sulfamoylbenzoyl)quinolinium
COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3)c2cc1OC	DF6	n-({4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}carbamothioyl)-2-phenylacetamide
OCc1ccc(N[C@@H]2CCN(C2)Cc3c[nH]c4ccccc34)cc1[N+]([O-])=O	DF7	[4-({(3r)-1-[(1h-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]methanol
NNc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	DF8	(2~{r},3~{r},4~{s},5~{r})-2-(6-azanyl-8-diazanyl-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCc4ccccc4)C3)c[nH]c12	DF9	(3r,4s)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol
OC(=O)C(c1ccccc1)c2ccccc2	DFA	diphenylacetic acid
OCc1cccc(F)c1F	DFB	2,3-difluorobenzyl alcohol
NC1=NC(=O)N(C=C1)[C@@H]2C[C@@H](O)[C@H](CO[P](O)(O)=O)O2	DFC	2'-deoxy-l-ribo-furanosyl cytosine-5'-monophosphate
CCCCCCCCCCOC=O	DFD	decyl formate
CC(F)(F)OCC(F)(F)F	DFE	2-(1,1-difluoroethoxy)-1,1,1-trifluoroethane
N[C@H](Cc1ccc(cc1)C(=O)c2ccccc2)C(O)=O	DFF	4-benzoyl-d-phenylalanine
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3C[C@@H](O)[C@H](CO[P](O)(O)=O)O3	DFG	2'-deoxy-l-ribo-furanosyl guanine-5'-monophosphate
CC(O)(c1ccccc1)c2ccccc2	DFH	1,1-diphenylethanol
CC(C)C[C@H](N)[C@@H](O)C(F)(F)C(O)=O	DFI	2,2-difluorostatine
NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)Cc3ccc(cc3)C(F)(F)[P](O)(O)=O	DFJ	n-({4-[difluoro(phosphono)methyl]phenyl}acetyl)-l-phenylalanyl-4-[difluoro(phosphono)methyl]-l-phenylalaninamide
C[C@@H](O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc2ccccc2	DFK	d-phenylalanyl-n-[(1s)-4-{[(z)-amino(imino)methyl]amino}-1-(chloroacetyl)butyl]-l-prolinamide
Oc1ccc(cc1)[C@@H]2CC(=O)c3ccccc3O2	DFL	2-(4-hydroxy-phenyl)-chroman-4-one
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)C(N)=O	DFM	n-acetyl-l-phenylalanyl-4-[difluoro(phosphono)methyl]-l-phenylalaninamide
Cn1cc(c2cc(F)ccc12)C3=C(C(=O)NC3=O)c4cccc(NC[C@H](O)CO)c4	DFN	3-[3-(2,3-dihydroxy-propylamino)-phenyl]-4-(5-fluoro-1-methyl-1h-indol-3-yl)-pyrrole-2,5-dione
CC(C)C[C@H](N)C(O)(O)C(F)(F)C(O)=O	DFO	2,2-difluoro-3-hydrostatine
CC(C)O[PH](=O)OC(C)C	DFP	diisopropyl phosphonate
CNC(=O)\C=C\c1cnc2ccc(O[C@H](C)c3c(Cl)ccc(F)c3Cl)cc2c1	DFQ	(2e)-3-{6-[(1r)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]quinolin-3-yl}-n-methylprop-2-enamide
C[C@H]1[C@H](O)[C@@H](CO)O[C@]1(O)CO	DFR	3-deoxy-3-methyl-beta-d-fructofuranose
CCC[S](=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc[nH]c3c2)c1F	DFS	2,6-difluoro-n-(1h-imidazo[4,5-b]pyridin-6-yl)-3-[(propylsulfonyl)amino]benzamide
Cc1cc([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c(F)cc1F	DFT	1-[2-deoxyribofuranosyl]-2,4-difluoro-5-methyl-benzene-5'monophosphate
C[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O	DFU	(2s,3r,4s,5r)-2-methylpiperidine-3,4,5-triol
Oc1ccc(cc1)[C@@H]2CC(=O)c3ccc(O)cc3O2	DFV	7-hydroxy-2-(4-hydroxy-phenyl)-chroman-4-one
OC(=O)CNc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12	DFW	n-(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)glycine
O[C@@H]1COC[C@H](F)[C@H]1O	DFX	1,5-anhydro-2-deoxy-2-fluoro-d-xylitol
CN(CCO)c1ncnc2oc(c3ccccc3)c(c4ccccc4)c12	DFY	(5,6-diphenyl-furo[2,3-d]pyrimidin-4-ylamino)-acetic
OCCNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12	DFZ	3-amino-3-benzyl-[4.3.0]bicyclo-1,6-diazanonan-2-one
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	DG	2'-deoxyguanosine-5'-monophosphate
O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O	DG0	4-o-alpha-d-galactopyranuronosyl-alpha-d-galactopyranuronic acid
NC(=O)C1=CN(C=C[C@@H]1C(=O)c2ccncc2)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O[P](O)(O)=O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O	DG1	(4s)-isonicotinic-acetyl-nicotinamide-adenine dinucleotide
OC(=O)[C@@H](CO[P](O)(O)=O)O[P](O)(O)=O	DG2	(2r)-2,3-diphosphoglyceric acid
NC1=Nc2n(cnc2C(=O)N1)[C@H]3CC[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O3	DG3	2'-3'-dideoxyguanosine-5'-triphosphate
O[C@@H](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O	DG4	phosphono (2s)-2-oxidanyl-3-phosphonooxy-propanoate
OCC[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	DG6	2-deoxy-glucitol-6-phosphate
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4cccnc4)n3)C(C)(C)C	DG7	1-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea
NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c(Nc4ccc5ccc6cccc7ccc4c5c67)nc2C(=O)N1	DG8	2'-deoxy-8-(pyren-1-ylamino)guanosine 5'-(dihydrogen phosphate)
CC(C)[C@@H](N)[C@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	DG9	5'-({[(2r,3r)-3-amino-2-{[2-({n-[(2r)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC	DGA	diacyl glycerol
O=C(NCCCCC1CCN(CC1)C(=O)c2ccccc2)\C=C\c3cccnc3	DGB	(2e)-n-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O	DGC	4-deoxy-alpha-l-threo-hex-4-enopyranuronic acid
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC	DGD	digalactosyl diacyl glycerol (dgdg)
C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@@H](SC2CN(C2)C3=NCCS3)[C@@H]1C)C(O)=O	DGE	(2s,3r,4s)-4-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-2-[(2s,3r)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid
C[C@@H](O)[C@@H](C=O)[C@H]1S[C@@H]([C@H]2CCCO2)C(=N1)C(O)=O	DGF	(2r,5r)-2-[(2s,3r)-3-hydroxy-1-oxobutan-2-yl]-5-[(2r)-tetrahydrofuran-2-yl]-2,5-dihydro-1,3-thiazole-4-carboxylic acid
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC(O)CO)OC(=O)CCCCCCC[C@H]1C[C@H]1CCCCCC	DGG	1-[glycerolylphosphonyl]-2-[8-(2-hexyl-cyclopropyl)-octanal-1-yl]-3-[hexadecanal-1-yl]-glycerol
N[C@@H](C(O)=O)c1ccc(O)cc1	DGH	(2r)-amino(4-hydroxyphenyl)acetic acid
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P](O)(O)=O)O3	DGI	2'-deoxyguanosine-5'-diphosphate
OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O	DGJ	(2r,3s,4r,5s)-2-(hydroxymethyl)piperidine-3,4,5-triol
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](C=O)[C@@H]2SC[C@@H](C)C(=N2)C(O)=O)c3ccc(O)cc3)C(=O)C1=O	DGK	hydrolysed cefoperazone
N[C@H](CCC(O)=O)C(O)=O	DGL	d-glutamic acid
OC[C@H]1O[CH+][C@H](O)[C@@H](O)[C@@H]1O	DGM	d-glucopyranosylium
N[C@H](CCC(N)=O)C(O)=O	DGN	d-glutamine
OC[C@H]1OC=C[C@@H](O)[C@@H]1O	DGO	d-glucal
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	DGP	2'-deoxyguanosine-5'-monophosphate
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C]1234[BH]567[BH]89%10[BH]%11%12%13[BH]58%14[BH]%11%15%16[BH]%12%17%18[BH]9%13%19[BH]16%10[BH]2%17%19[CH]3%15%18[BH]47%14%16)C(O)=O)C(O)=O	DGQ	(s)-2-(3-((s)-1-carboxy-5-(1,2-dicarba-closo-dodecarboranylamido) pentyl)ureido)pentanedioic acid
OC(=O)\C=C\C(=O)NNC(=O)c1cccnc1	DGR	(e)-4-(2-nicotinoylhydrazinyl)-4-oxobut-2-enoic acid
O[C@H]1O[C@@H]2CO[C@@H]([C@H]2O)[C@H]1O[S](O)(=O)=O	DGS	3,6-anhydro-2-o-sulfo-alpha-d-galactopyranose
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3	DGT	2'-deoxyguanosine-5'-triphosphate
O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O	DGU	d-galacturonic acid
Clc1cccc(Cl)c1[C@@H]2CCN(CCCNC(=O)[C@H]3CCCN3Cc4ccccc4)CC2	DGV	1-benzyl-n-{3-[4-(2,6-dichlorophenyl)piperidin-1-yl]propyl}-d-prolinamide
Cc1cccc2[C@@H](O)C[C@H](CCc12)CN3CC[C@@H](CC3)c4c(Cl)cccc4Cl	DGW	(5s,7s)-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5h-benzo[7]annulen-5-ol
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4	DGX	digoxin
OC[C@@H](O)C(O)=O	DGY	(2r)-2,3-dihydroxypropanoic acid
N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCCOCCOCC(=O)N[C@@H](Cc4ccc(cc4)C(=O)c5ccccc5)C(=O)N[C@@H](CCCCNC(=O)CCCC#C)C(N)=O	DGZ	n-((2r,3s,6s,18s,21s)-2-amino-18-(4-benzoylbenzyl)-21-carbamoyl-3-hydroxy-6-(naphthalen-2-ylmethyl)-4,7,16,19-tetraoxo-1-phenyl-11,14-dioxa-5,8,17,20-tetraazapentacosan-25-yl)hex-5-ynamide
COc1ccc(OCCCCC(O)=O)cc1Cc2cnc(N)nc2N	DH1	2,4-diamino-5-[2-methoxy-5-(4-carboxybutyloxy)benzyl]pyrimidine
O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3	DH2	(2s,3s)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4h-chromen-4-one
COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC	DH3	2,4-diamino-5-[3',4'-dimethoxy-5'-(5-carboxyl-1-pentynyl)]benzyl pyrimidine
CC1(C)SC(NC1C(O)=O)[C@@H](C=O)N=CN2CCCCCC2	DH4	2-[(1r)-1-{[(e)-azepan-1-ylmethylidene]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CN(C1=C(N)N(Cc2ccc(Br)c(C)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3	DH5	n-(6-amino-1-(4-bromo-3-methylbenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-n-methylbenzenesulfonamide
NC(=O)\C=C\c1ccccc1	DH6	cinnamide
CC(C)=CCCC(/C)=C/CC[C](C)=[C@@]=[CH][CH]=[C@]=[C](C)CC\C=C(/C)CCC=C(C)C	DH7	(6e,10r,13s,18e)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,11,13,14,18,22-octaene
C\C=C1/[C@@H]2C[C@H]3[C@H]4Nc5ccccc5[C@]46C[C@@H]([C@H]2[C@H]6OC(C)=O)[N@@]3[C@@H]1O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O	DH8	(2beta,7beta,16s,17r,19e,21beta)-21-(beta-d-glucopyranosyloxy)-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate
CCCCCCCCCCC[C@@H](C[C@H](O)[C@H](CCCCCC)C(O)=O)OC(=O)[C@H](CC(C)C)NC=O	DH9	(2s,3s,5s)-5-[(n-formyl-l-leucyl)oxy]-2-hexyl-3-hydroxyhexadecanoic acid
NC(=C)C(O)=O	DHA	2-amino-acrylic acid
OC(=O)c1ccc(O)c(O)c1	DHB	3,4-dihydroxybenzoic acid
OC(=O)\C=C\c1ccc(O)c(O)c1	DHC	caffeic acid
OC(=O)C(=O)CC(=O)C(O)=O	DHD	2,4-dioxo-pentanedioic acid
CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N@]2C1=CC5=NC(=CC6=NC(=Cc4c(C)c3CCC(O)=O)[C@@](C)(CC(O)=O)C6=O)[C@@](C)(CC(O)=O)C5=O	DHE	heme d
NC1=NC(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1	DHF	dihydrofolic acid
CCCCCCCCCCCC(=O)N[C@H](CCCC)CO[P@](O)(=O)OCCO	DHG	phosphonic acid 2-dodecanoylamino-hexyl ester propyl ester
N[C@@H](CCCCC(O)O)C(O)=O	DHH	(s)-2-amino-7,7-dihydroxyheptanoic acid
N[C@H](Cc1c[nH]c[nH+]1)C(O)=O	DHI	d-histidine
OC(=O)CC[P@](O)(=O)CC(=O)CC(O)=O	DHJ	4-(2-carboxyethyl)(hydroxy)phosphoryl]-3-oxobutanoic acid
O[C@@H]1C[C@@H](C=C(O)[C@H]1O)C(O)=O	DHK	3-dehydroshikimate
NCCS	DHL	2-amino-ethanethiol
C[C@H](CCCC(C)(C)O)C=C	DHM	2,6-dimethyl-7-octen-2-ol
N[C@@H](CCCO)C(O)=O	DHN	5-hydroxy norvaline
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	DHO	deoxycholic acid
CCCCCCCCCCC1=C(O)C(=O)NC1=O	DHP	3-decyl-2,5-dioxo-4-hydroxy-3-pyrroline
Cc1cccc2C(=O)NCCc12	DHQ	3,4-dihydro-5-methyl-isoquinolinone
O[C@H](C#N)c1ccc(O)cc1	DHR	(2s)-hydroxy(4-hydroxyphenyl)ethanenitrile
N[C@H]1C=C(C[C@@H](O)[C@@H]1O)C([O-])=O	DHS	3-amino-4,5-dihydroxy-cyclohex-1-enecarboxylate
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O	DHT	5-alpha-dihydrotestosterone
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2CCC(=O)NC2=O	DHU	5,6-dihydrouridine-5'-phosphate
CC(C)(O)[C@@H](N)C(O)=O	DHV	3-hydroxy-d-valine
OC(=O)Cc1ccc(O)c(O)c1	DHY	2-(3,4-dihydroxyphenyl)acetic acid
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CCNC2=O	DHZ	3,4-dihydro-1h-pyrimidin-2-one nucleoside
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23	DI	2'-deoxyinosine-5'-monophosphate
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]4N[C@@H](COCCOC)O[C@H]([C@H]4C)[C@]1(C)O	DI0	dirithromycin
CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(Oc4ccc5NC(=O)Cc5c4)c3	DI1	4-[(4-ethylpiperazin-1-yl)methyl]-n-{4-methyl-3-[(2-oxo-2,3-dihydro-1h-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide
CC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)B(O)O	DI2	ac-(d)phe-pro-borolys-oh
CC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCC(N)=N)B(O)O	DI3	ac-(d)phe-pro-boro-n-butyl-amidino-glycine-oh
CC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCCN)B(O)O	DI4	ac-(d)phe-pro-borohomolys-oh
CC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)B(O)O	DI5	ac-(d)phe-pro-borohomoornithine-oh
OC(=O)CC[C@@H]1NC(=O)NC1=O	DI6	3-[(4s)-2,5-dioxoimidazolidin-4-yl]propanoic acid
Cc1cc(O)cc(C)c1C[C@H](N)C(O)=O	DI7	2,6-dimethyl-l-tyrosine
OC(=O)[C@@H]1Cc2ccccc2CN1	DI8	(3s)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
N[P](=O)(OC1CCCC1)OC2CCCC2	DI9	dicyclopentyl phosphoramidate
NCCCCCCCCN	DIA	octane 1,8-diamine
CN(C)CCCN	DIB	3-amino-(dimethylpropylamine)
ClC1=C(Cl)c2ccccc2C(=O)O1	DIC	3,4-dichloroisocoumarin
NC(=N)c1ccc(OCCCCCCOc2ccc(cc2)C(N)=N)cc1	DID	4,4'[1,6-hexanediylbis(oxy)]bisbenzenecarboximidamide
CCc1cccc(CC)c1O	DIE	2,6-diethylphenol
OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl	DIF	2-[2,6-dichlorophenyl)amino]benzeneacetic acid
OC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	DIG	2,5-dideoxy-2,5-imino-d-glucitol
OC[C@H]1C[NH+](C[C@@H]1O)Cc2c[nH]c3C(=O)NC=Nc23	DIH	7-[[(3r,4r)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CC(C)O[P](C)(=O)OC(C)C	DII	methylphosphonic acid diisopropyl ester
Brc1ccc(CCC=O)cc1	DIJ	3-(4-bromophenyl)propanal
CC(C)=CC(=O)CCc1ccc(NC(=O)CCCC(O)=O)cc1	DIK	5-{[4-(5-methyl-3-oxohex-4-en-1-yl)phenyl]amino}-5-oxopentanoic acid
CC[C@@H](C)[C@@H](N)C(O)=O	DIL	d-isoleucine
Cn1cc(NC=O)nc1C(=O)Nc2cn(C)c(n2)C(=O)NCCC(N)=[NH2+]	DIM	diimidazole lexitropsin
Oc1ccc2c(O)cccc2c1	DIN	1,6-dihydroxy naphthalene
C1COCCO1	DIO	1,4-diethylene dioxide
CCCCCNCCCCC	DIP	dipentylamine
CN1C[C@H]2CCCC[C@H]2C[C@H]1C(O)=O	DIQ	2-methyl-decahydro-isoquinoline-3-carboxylic acid
N[C@@H](CN\C(N)=N\O)C(O)=O	DIR	3-{[(e)-amino(hydroxyimino)methyl]amino}alanine
O	DIS	disordered solvent
N[C@@H](CO[P](O)(=O)O[P](O)(O)=O)C(O)=O	DISEP	diphosphoserine
COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(CC5)C6CCN(CC6)CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)cc4c3c2c1	DIT	ditercalinium
OC(=O)c1cc(I)cc(I)c1O	DIU	2-hydroxy-3,5-diiodo-benzoic acid
CC[C@@](C)(N)C(O)=O	DIV	d-isovaline
CN\1c2ccccc2C(C)(C)C\1=C\C=C\c3cc[n+](CCC[S](O)(=O)=O)c4ccccc34	DIW	1-(3-sulfopropyl)-4-[(1e,3e)-3-(1,3,3-trimethyl-1,3-dihydro-2h-indol-2-ylidene)prop-1-en-1-yl]quinolinium
CNCCCC1CCCC1	DIX	methyl(cyclopentyl-propyl)amine
CCCC[C@@H]1CCCNC1	DIY	5-butylpiperidine
OC(=O)[C@@H](N1[C@H](C(=O)Nc2ccc(I)cc2C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4	DIZ	(4-chlorophenyl)[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,2,3,5-tetrahydro-4h-1,4-benzodiazepin-4-yl]acetic acid
Fc1cc(F)c(OCc2ccccc2)c(CCC=O)c1	DJ0	3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal
CC(C)(C)OC(=O)N[C@H](CSC[C@H](NC1CCCC1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34	DJ1	tert-butyl [(2s)-1-{[(2r)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-(1h-indol-3-yl)propan-2-yl]carbamate
NOC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	DJ2	(2~{r},3~{r},4~{s},5~{r})-2-(6-aminopurin-9-yl)-5-(azanyloxymethyl)oxolane-3,4-diol
CCCCC/C=C\C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O	DJ3	5s-5,6-oxido-7,9-trans-11,14-cis-eicosatetraenoic acid
OCc1ccc(N[C@H]2CCN(C2)Cc3ccc(cc3)C(F)(F)F)cc1[N+]([O-])=O	DJ4	(2-nitro-4-{[(3s)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol
CCCCCC\C=C/CCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	DJ5	n~3~-{(2r)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-n-(2-{[(9z)-hexadec-9-enoyl]amino}ethyl)-beta-alaninamide
Clc1sc(Cl)c(c1)C(=O)Nc2cccnc2	DJ6	2,5-dichloro-n-(pyridin-3-yl)thiophene-3-carboxamide
Cc1cc(Cl)ccc1CNC(=O)Nc2ccc3cc2OCCOCCNc4ccn5ncc3c5n4	DJ8	1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea
COc1cc(cc(OC)c1OC)c2nccc3[nH]c(nc23)c4ccc5cc[nH]c5c4	DJ9	2-(1h-indol-6-yl)-4-(3,4,5-trimethoxyphenyl)-1h-imidazo[4,5-c]pyridine
CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H](O)[C@@H]1OC(C)=O)C(O)=O	DJB	3-o-acetyl-2-acetamido-2-deoxy-alpha-d-galactopyranuronic acid
Fc1ccc(c(c1)c2ccc(CCC=O)cc2)C(F)(F)F	DJC	3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal
Cc1nnc(nn1)c2ccc(C[C@H](N)C(O)=O)cc2	DJD	4-(6-methyl-1,2,4,5-tetrazin-3-yl)-l-phenylalanine
CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H](O)[C@@H]1O)C(O)=O	DJE	2-acetamido-2-deoxy-alpha-d-galactopyranuronic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[B-]5(OCc6cccc(OCCCO)c56)O[C@@H]34	DJF	[(1s,5r,6r,8r)-6-(6-aminopurin-9-yl)-2'-(3-oxidanylpropoxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate
Cc1cccc2N(CC(=O)NCC(F)(F)F)C(=O)C3(CCN(CC3)C(=O)c4ccc5[nH]ncc5c4)c12	DJH	2-[1'-(1~{h}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{n}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@@H](Cl)[P](O)(O)=O)O2	DJJ	5'-o-[(r)-{[(r)-[(s)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxycytidine
Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1	DJK	n-[4-(3-bromo-phenylamino)-quinazolin-6-yl]-acrylamide
CC[C@@H]([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F	DJL	(1r)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium
Cc1cc(C)cc(c1)n2ccnc2SCC(=O)NO	DJM	2-{[1-(3,5-dimethylphenyl)-1h-imidazol-2-yl]sulfanyl}-n-hydroxyacetamide
CC(=O)N[C@H]1CN[C@H](CO)[C@H](O)[C@@H]1O	DJN	n-[(3s,4r,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
OC[C@@H]1Cc2ccccc2N1C(=O)OCc3ccccc3	DJO	(phenylmethyl) (2s)-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
Oc1ncc(F)cn1	DJP	5-fluoropyrimidin-2-ol
O=C(N1CCC2(CC1)N(CN(Cc3onc(n3)C4CC4)C2=O)c5ccccc5)c6ccc7[nH]ncc7c6	DJQ	3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{h}-indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34	DJR	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(1s,2r)-1-benzyl-2-hydroxy-3-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}propyl]carbamate
CC[C@H](C)Nc1cc(cc(n1)[S](C)(=O)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]3CCCN3	DJS	2-{[(2s)-butan-2-yl]amino}-n-{(1r,2s)-1-hydroxy-3-phenyl-1-[(2r)-pyrrolidin-2-yl]propan-2-yl}-6-(methylsulfonyl)pyridine-4-carboxamide
Fc1ccc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl	DJT	(2s,4r)-4-(2-chlorophenyl)sulfonyl-1-[1-(4-fluorophenyl)cyclopropyl]carbonyl-n-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
CN(C)Cc1c[nH]c2ccc(OCc3ccccc3)cc12	DJU	n,n-dimethyl-1-(5-phenylmethoxy-1h-indol-3-yl)methanamine
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]2C[C@H](CN2)OCC3CCCCC3	DJV	n-[(1r,2s)-1-[(2r,4r)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide
COc1ccc2N(CC(=O)N3CCC[C@H]3C(F)(F)F)C(=O)C4(CCN(CC4)C(=O)c5ccc6[nH]ncc6c5)c2n1	DJW	1-(1~{h}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{s})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one
CCN1CCN(CC1)c2cc(Nc3sc(cn3)c4ccncc4)nc(C)n2	DJX	n-[6-(4-ethylpiperazin-1-yl)-2-methyl-pyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine
COc1cc(c(cc1C=C)C(=O)Nc2ccc(cc2)C(N)=N)c3ccc(nc3C(O)=O)C(=O)NCC4CC4	DJY	3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid
Cc1cc(cc(C)c1Oc2ccnc(NC3CCN(CC3)Cc4ccc(cc4)[S](C)(=O)=O)n2)C#N	DJZ	3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile
C[C@@H](O)Cc1ccccc1	DK0	(2~{r})-1-phenylpropan-2-ol
OC(=O)c1cc(O)c2c(Cl)cc(Cl)cc2n1	DK1	5,7-dichloro-4-hydroxyquinoline-2-carboxylic acid
OC(=O)[C@@H](Cc1ccc(O)cc1)N2C(=O)c3ccc(cc3C2=O)C(O)=O	DK2	2-[(1r)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindoline-5-carboxylic acid
CCCCCCCCC[C@H](O)CC(=O)OC	DK3	methyl (3s)-3-hydroxydodecanoate
OC[C@H]1O[C@H]([C@H](O)[C@@H](F)[C@@H]1O)N2C=C(F)C(=O)NC2=O	DK4	1-(3-deoxy-3-fluoro-beta-d-glucopyranosyl)-5-fluoropyrimidine-2,4(1h,3h)-dione
OC[C@H]1O[C@H](C[C@@H](F)[C@@H]1O)N2C=CC(=NC2=O)NC(=O)c3ccccc3	DK5	1-(2,3-dideoxy-3-fluoro-beta-d-arabino-hexopyranosyl)-4-[(phenylcarbonyl)amino]pyrimidin-2(1h)-one
CCC(O)O	DK6	propane-1,1-diol
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]2CO[C@H](CN2)OCC3CCCCC3	DK7	n-[(1s,2s)-1-[(3r,6r)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide
CC(C)=CCC\C(C)=C\CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CC1=CC(=O)c2ccccc2C1=O	DK8	2-[(2~{e},6~{e},10~{z},14~{e},18~{e},22~{e},26~{e})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-dione
CCCCC(O)O	DK9	pentane-1,1-diol
CCCCCCCCCC(O)=O	DKA	decanoic acid
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OCCN	DKB	[(2r)-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] octadecanoate
OC(=O)[C@H](Cc1ccccc1)Oc2ccc(CCc3ccccc3)cc2	DKD	(2s)-2-(4-phenethylphenoxy)-3-phenyl-propanoic acid
CO[C@@H]1\C=C\C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)CCCCc3cn(CCCNC(=O)c4ccc(C(O)=O)c(c4)C5=C6C=CC(=O)[CH2]=C6Oc7cc(O)ccc57)nn3)[C@]8(C)O[C@H]8[C@H](C)[C@@H]9C[C@@]1(O)NC(=O)O9	DKE	fcmaytansine
CCCCCC(O)O	DKF	hexane-1,1-diol
Cc1ccnnc1	DKG	4-methylpyridazine
[C][C]([C])c1ccc(cc1[N][S]([C])(=O)=O)c2cc([N]C(=O)CNC(=O)C(CN)NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(CN)C(=O)NCCC(=O)Nc3cc(nn4c(C)nnc34)c5ccc(C)c(N[S](C)(=O)=O)c5)c6nnc([C])n6n2	DKH	3-azanyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-azanyl-1-[[2-[[3-methyl-6-[4-methyl-3-(methylsulfonyl-$l^{2}-azanyl)cyclohexa-1,3,5-trien-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-$l^{2}-azanyl]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-~{n}-[3-[[3-methyl-6-[4-methyl-3-(methylsulfonylamino)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]-3-oxidanylidene-propyl]propanamide
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=S)Nc3c(F)cccc3F	DKI	5-amino-3-{[4-(aminosulfonyl)phenyl]amino}-n-(2,6-difluorophenyl)-1h-1,2,4-triazole-1-carbothioamide
C[C@@H]1N[C@H](CO[C@H]1OCC(C)(C)C)[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O	DKJ	n-{(1s,2s)-3-(3,5-difluorophenyl)-1-[(3r,5s,6r)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl}acetamide
NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)ccc1C#N	DKK	n-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide
CCCCCCC(O)O	DKL	heptane-1,1-diol
CN(C)[C@H]1CN(C[C@@H]1O)c2c(F)cc3C(=O)C(=C4SC=C5CN(C)c2c3[N@@]45)C(O)=O	DKM	5-[(3s,4s)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-6-fluoro-4-methyl-8-oxo-3,4-dihydro-8h-1-thia-4,9b-diazacyclopenta[cd]phenalene-9-carboxylic acid
COC(=O)[C@@](C)([C@@H](O)\C=C\C)[C@@H]1C/C=C\C=C\C=C\c2occ(n2)C(=O)O[C@@H](C/C=C\C=C\C=C\c3occ(n3)C(=O)O1)[C@](C)([C@@H](O)\C=C\C)C(=O)OC	DKN	disorazole z
CCCCCCCC(O)O	DKO	octane-1,1-diol
CCCO[C@@H](c1[nH]c2c(c1)nccc2C(O)=O)c3ccccc3Cl	DKP	2-[(r)-(2-chlorophenyl)(propoxy)methyl]-1h-pyrrolo[3,2-b]pyridine-7-carboxylic acid
NC(=N)c1ccc(Cl)cc1	DKQ	4-chloranylbenzenecarboximidamide
Cc1ccc(CNC(=O)c2[nH]ccc2)cc1	DKR	n-[(4-methylphenyl)methyl]-1h-pyrrole-2-carboxamide
OC(=O)c1ccnc2cc([nH]c12)[C@@H](OCCN3CCC(F)(F)CC3)c4ccccc4Cl	DKS	2-{(s)-(2-chlorophenyl)[2-(4,4-difluoropiperidin-1-yl)ethoxy]methyl}-1h-pyrrolo[3,2-b]pyridine-7-carboxylic acid
NC(=N)NCCC[C@H](NC(=O)C(=O)[C@@H](CC1CCCCC1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC3CCCCC3)C(O)=O	DKT	4-[2-(3-benzyloxycarbonylamino-4-cyclohexyl-1-hydroxy-2-oxo-butylamino)-5-guanidino-pentanoylamino]-4-(1-carboxy-2-cyclohexyl-ethylcarbamoyl)-butyric acid
Cc1ccc2n(c(CCC3=COc4ccccc4C3=O)nc2c1)c5ccccc5	DKU	3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-one
OC(=O)c1ccnc2cc([nH]c12)[C@@H](OCC3CCC(F)(F)CC3)c4ccccc4Cl	DKV	2-{(s)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1h-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC#C	DKW	(2~{s},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{n}-prop-2-ynyl-oxolane-2-carboxamide
OC[C@H]1O[C@H]([C@H](O)[C@@H](F)[C@@H]1O)N2C=CC(=O)NC2=O	DKX	1-(3-deoxy-3-fluoro-beta-d-glucopyranosyl)pyrimidine-2,4(1h,3h)-dione
OC[C@H]1O[C@H]([C@H](O)[C@@H](F)[C@@H]1O)N2C=CC(=NC2=O)NC(=O)c3ccccc3	DKY	1-(3-deoxy-3-fluoro-beta-d-glucopyranosyl)-4-[(phenylcarbonyl)amino]pyrimidin-2(1h)-one
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@H]2O	DKZ	4-amino-1-(3-deoxy-3-fluoro-beta-d-glucopyranosyl)pyrimidin-2(1h)-one
Cc1ccc2n(c(CCC3=COc4ccc(Cl)cc4C3=O)nc2c1)c5ccccc5	DL0	6-chloranyl-3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-one
COc1cc(ccc1NC(=O)c2cccc(n2)c3[nH]ncc3)N4CCOCC4	DL1	n-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1h-pyrazol-5-yl)pyridine-2-carboxamide
ClC1=CCC(=NC1=O)CC(=O)N2CCC3(CC2)Oc4ccccc4O3	DL2	5-chloranyl-2-(2-oxidanylidene-2-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-ethyl)-3~{h}-pyridin-6-one
CNc1nccc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)n1	DL3	~{n}1-[(4-chlorophenyl)methyl]-~{n}1-cyclopentyl-~{n}4-[[2-(methylamino)pyrimidin-4-yl]methyl]-~{n}4-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide
C[C@H](CCC[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	DL4	(14beta,17alpha,25r)-3-oxocholest-4-en-26-oic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[C@H]4O[C]5(O[C@@H]34)C(=C[C](C=C5[N+]([O-])=O)=[N+]([O-])[O-])[N+]([O-])=O	DL5	spiro(2,4,6-trinitrobenzene[1,2a]-o2',o3'-methylene-adenosine (beta,gamma-methylene)triphosphate
OC[C@H]1O[C@@H](NC(=O)CN=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O	DL6	n-(azidoacetyl)-beta-d-glucopyranosylamine
C[C@H](CCC[C@@H](C)C(O)=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	DL7	(5beta,14beta,17alpha,25r)-3-oxocholest-7-en-26-oic acid
OC[C@H]1O[C@@H](NC(=O)Cn2cc(nn2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O	DL8	n-[(4-phenyl-1h-1,2,3-triazol-1-yl)acetyl]-beta-d-glucopyranosylamine
OCCCC(/c1ccccc1)=C(\c2ccc(O)cc2)c3ccc(cc3)C4CCN(CC4)C5CC5	DL9	(e)-4-(1-(4-(1-cyclopropylpiperidin-4-yl)phenyl)-5-hydroxy-2-phenylpent-1-en-1-yl)phenol
C[C@@H](O)C(O)=O	DLA	d-lactic acid
CC(C)[C@H](C(=O)N1CCC2(CC1)Oc3ccc(CCC(O)=O)cc3O2)c4ccc(Cl)cc4	DLB	3-[1'-[(2~{s})-2-(4-chlorophenyl)-3-methyl-butanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]propanoic acid
C[C@H](C[C@H]1C[C@@](C)(O)C(=O)N1CCc2ccccc2)[C@H]3CC[C@H]4\C(CCC[C@]34C)=C/C=C/5C[C@@H](O)C[C@H](O)C/5=C	DLC	(3~{r},5~{s})-5-[(2~{r})-2-[(1~{r},3~{a}~{s},4~{z},7~{a}~{r})-7~{a}-methyl-4-[(2~{e})-2-[(3~{s},5~{r})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-1-yl]propyl]-3-methyl-3-oxidanyl-1-(2-phenylethyl)pyrrolidin-2-one
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OCCN=[N+]=[N-])O[C@@H]2CO	DLD	2-azidoethyl 2-(acetylamino)-4-o-[2-(acetylamino)-2-deoxy-beta-d-galactopyranosyl]-2-deoxy-beta-d-glucopyranoside
CC(C)C[C@@H](N)C(O)=O	DLE	d-leucine
C[C@@H]1O[C@@H](O)C[C@H](O)[C@@H]1O	DLF	2-deoxy-alpha-l-fucopyranose
CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]1O	DLG	hexyl 3-deoxy-beta-d-galactopyranoside
Clc1ccc(CC(=O)N2CCC3(CC2)Oc4ccccc4O3)cc1	DLH	2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-ethanone
C[S](=O)(=O)c1cccc(c1)c2cc(ncn2)N3C[C@H](N)[C@H](C3)c4cc(F)c(F)cc4F	DLI	(3r,4s)-1-{6-[3-(methylsulfonyl)phenyl]pyrimidin-4-yl}-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CN1CCC[C@@H]1CCO[C@H](c2[nH]c3c(c2)nccc3C(O)=O)c4ccccc4Cl	DLJ	2-[(s)-(2-chlorophenyl){2-[(2r)-1-methylpyrrolidin-2-yl]ethoxy}methyl]-1h-pyrrolo[3,2-b]pyridine-7-carboxylic acid
COc1ccccc1N[C](C)=[C@@]2C(=O)C[CH](CC2=O)c3ccccc3	DLK	2-{1-[(2-methoxyphenyl)amino]ethylidene}-5-phenyl-1,3-cyclohexanedione
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)Cc4ccccc4)[C@@H](O)[C@H]3O	DLL	5'-o-[hydroxy(phenylacetyl)phosphoryl]adenosine
Oc1cc(O)c2cc(O)c([o+]c2c1)c3cc(O)c(O)c(O)c3	DLM	3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium
CC(C)n1nc(C#Cc2cccc(O)c2)c3c(N)ncnc13	DLN	3-{[4-amino-1-(1-methylethyl)-1h-pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl}phenol
CCCCC/C=C\C\C=C/CCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C/C=C\CCCCC	DLP	1,2-dilinoleoyl-sn-glycero-3-phosphocholine
O=C1CS[C@@H](N1Cc2ccccc2)c3ccc4[nH]ncc4c3	DLR	(2r)-3-benzyl-2-(1h-indazol-5-yl)-1,3-thiazolidin-4-one
CC(=O)NCCCC[C@H](NC(C)=O)C(O)=O	DLS	di-acetyl-lysine
C[N+](C)(CCF)CCCC(O)=O	DLT	3-carboxy-n-(2-fluoroethyl)-n,n-dimethylpropan-1-aminium
C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)C(=C3C(=O)N12)O	DLU	(4r,12as)-n-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2h-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide
CCOc1ccccc1N=C(C)C2=C(O)C[C@@H](CC2=O)c3ccccc3	DLW	(5~{s})-2-[(~{e})-~{n}-(2-ethoxyphenyl)-~{c}-methyl-carbonimidoyl]-3-oxidanyl-5-phenyl-cyclohex-2-en-1-one
CC(C)CCC[C@@H](C)CCCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CCC(/C)=C/CCC(/C)=C/CC1=CC(=O)c2ccccc2C1=O	DLX	2-[(2~{e},6~{e},10~{z},14~{z},18~{z},23~{r})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaenyl]naphthalene-1,4-dione
NCCCC[C@@H](N)C(O)=O	DLY	d-lysine
CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1	DLZ	1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2h)-yl)-d-ribitol
CN(C)CCCC[C@H](N(C)C)C(O)=O	DM0	n~2~,n~2~,n~6~,n~6~-tetramethyl-l-lysine
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O	DM1	daunomycin
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO	DM2	doxorubicin
COc1cccc2C(=O)c3cc4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O	DM3	6-deoxydaunomycin
C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(=O)CO	DM4	1-o-demethyl-6-deoxydoxorubicin
C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(C)=O	DM5	idarubicin
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO	DM6	4'-epidoxorubicin
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](I)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO	DM7	4'-deoxy-4'-iododoxorubicin
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](N)[C@H]5Br)c4c(O)c3C(=O)c12)C(C)=O	DM8	2'-bromo-4'-epidaunorubicin
COCCN(CO)[C@H]1C[C@@H](O[C@@H](C)[C@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4c(O)c5cccc(OC)c5c(O)c4c(O)c23)C(C)=O	DM9	n-hydroxymethyl-n-(2-methoxyethyl)-daunomycin
CC(C)=CCO[P@](O)(=O)O[P](O)(O)=O	DMA	dimethylallyl diphosphate
Cc1cc(cc(C)c1O)N=Nc2ccccc2C(O)=O	DMB	2-((3',5'-dimethyl-4'-hydroxyphenyl)azo)benzoic acid
CCN(CC)c1ccc(/C=C(C)/C(O)=O)c(O)c1	DMC	3-(4-diethylamino-2-hydroxy-phenyl)-2-methyl-propionic acid
Cc1cc2[nH]cnc2cc1C	DMD	5,6-dimethylbenzimidazole
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C	DME	decamethonium ion
CN(C)C=O	DMF	dimethylformamide
CN(C)CC(O)=O	DMG	n,n-dimethylglycine
CN(C)C(=O)C[C@H](N)C(O)=O	DMH	n4,n4-dimethyl-asparagine
Cn1cc[nH+]c1C	DMI	2,3-dimethylimidazolium ion
OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O	DMJ	1-deoxymannojirimycin
CC(C)([C@H](N)C(O)=O)C(O)=O	DMK	3,3-dimethyl aspartic acid
[CH3].[CH3]	DML	terminal dimethyl
CO[C@@H]1CN(CCO1)[C@H]2C[C@@H](O[C@@H](C)[C@H]2O)O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO	DMM	3'-desamino-3'-(2-methoxy-4-morpholinyl)-doxorubicin
CNC	DMN	dimethylamine
NCCC[C@@](N)(C(F)F)C(O)=O	DMO	alpha-difluoromethylornithine
OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=O)cc1	DMP	[4-r-(-4-alpha,5-alpha,6-beta,7-beta)]-hexahydro-5,6-bis(hydroxy)-[1,3-bis([4-hydroxymethyl-phenyl]methyl)-4,7-bis(phen ylmethyl)]-2h-1,3-diazepinone
Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc5cccc(N)c5)C2=O)c1	DMQ	[4-r-(-4-alpha,5-alpha,6-beta,7-beta)]-hexahydro-5,6-bis(hydroxy)-1,3-bis([(3-amino)phenyl]methyl)-4,7-bis(phenylmethyl)-2h-1,3-diazepinone
O[C@H](CC(O)=O)C(O)=O	DMR	2-hydroxy-succinic acid
C[S](C)=O	DMS	dimethyl sulfoxide
CN[C@@H]([C@H](O)C(C)(C)C\C=C\C)C(O)=O	DMT	3-hydroxy-4,4-dimethyl-2-(methylamino)-6-octenoic acid
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	DMU	decyl-beta-d-maltopyranoside
CC[C@@](C)(O)[C@@H](O)C(O)=O	DMV	2,3-dihydroxy-valerianic acid
CC1=C(C)C(=O)c2ccccc2C1=O	DMW	2,3-dimethyl-1,4-naphthoquinone
C[N+](C)(CCC[S]([O-])(=O)=O)Cc1ccccc1	DMX	3-[benzyl(dimethyl)ammonio]propane-1-sulfonate
Cn1cc(NC=O)cc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)NCCC(N)=N	DMY	distamycin a
CN(c1ccnn1c2ccccc2)[S](=O)(=O)c3ccc(C)cc3	DMZ	4-methyl-n-methyl-n-(2-phenyl-2h-pyrazol-3-yl)benzenesulfonamide
O[C@H]1CCO[C@@H]1CO[P](O)(O)=O	DN	unknown 2'-deoxynucleotide
O=C(Cc1ccc(cn1)c2ccc(OCCN3CCOCC3)cc2)NCc4ccccc4	DN0	2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-~{n}-(phenylmethyl)ethanamide
CC(C)C[C@@H](NC(=O)[C@]1(Cc2ccccc2N1)Cc3ccsc3C(O)=O)C(=O)N[C@H](CC(F)F)[C@@H](O)C(O)=O	DN1	3-({(2s)-2-[({(1r)-1-[({(1r)-1-[(r)-carboxy(hydroxy)methyl]-3,3-difluoropropyl}amino)carbonyl]-3-methylbutyl}amino)carb onyl]-2,3-dihydro-1h-indol-2-yl}methyl)thiophene-2-carboxylic acid
CC(C)C[C@H](NC(=O)[C@]1(Cc2ccccc2N1)Cc3ccsc3C(O)=O)C(=O)N[C@@H](CC(F)F)[C@@H](O)C(O)=O	DN2	3-({(2s)-2-[({(1s)-1-[({(1s)-1-[(r)-carboxy(hydroxy)methyl]-3,3-difluoropropyl}amino)carbonyl]-3-methylbutyl}amino)carbonyl]-2,3-dihydro-1h-indol-2-yl}methyl)thiophene-2-carboxylic acid
CN(C)Cc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3	DN3	3-[(dimethylamino)methyl]-n-[3-(1h-tetrazol-5-yl)phenyl]benzamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P]([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(O)=O)[C@@H](O)[C@H]3O[P](O)(O)=O	DN4	[[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2r,3s,4r,5r)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate
CC(C)[C@H](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)c(Cl)c4	DN5	(2~{s})-2-(3,4-dichlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
FC(F)(F)c1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3	DN6	n-[3-(1h-tetrazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
OC(=O)c1ccc(Oc2ccccn2)cc1	DN7	4-[(pyridin-2-yl)oxy]benzoic acid
Brc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3	DN8	3-bromo-n-[3-(1h-tetrazol-5-yl)phenyl]benzamide
Cc1ncc(CO[P](O)(O)=O)c(CNCCNC(=O)C[C@](O)(CC(O)=O)C(O)=O)c1O	DN9	(2~{s})-2-[2-[2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]ethylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid
OC(=O)c1cc(O)c2ccccc2c1O	DNA	1,4-dihydroxy-2-naphthoic acid
Nc1ccc(cc1N)[C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O	DNB	(2s,3s,4r,5r)-2-(3,4-diaminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O	DNC	3,5-dinitrocatechol
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(O)=O)[C@@H](O)[C@H]3O	DND	nicotinic acid adenine dinucleotide
CCCC[C@@H](N)C(O)=O	DNE	d-norleucine
Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O	DNF	2,4-dinitrophenol
CCCC[C@@H](NC=O)C(O)=O	DNG	n-formyl-d-norleucine
N[C@@H]1CCCC[C@H]1N	DNH	1r,2r-diaminocyclohexane
Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1c2noc(n2)c3cc(O)c(O)c(c3)[N+]([O-])=O	DNI	opicapone
OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	DNJ	1-deoxy-nojirimycin
CC(C)[C@H](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccccc4	DNK	(2~{s})-3-methyl-2-phenyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
NCCCCCC=O	DNL	6-amino-hexanal
CCCC[C@@H](NC)C(O)=O	DNM	n-methyl-d-norleucine
C[C@H](N)[C@H](N)CCCCCC(O)=O	DNN	7,8-diamino-nonanoic acid
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O	DNO	d-mannose
N[C@@H](C[NH3+])C(O)=O	DNP	3-amino-alanine
[O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2C=C1[N+]([O-])=O	DNQ	6,7-dinitroquinoxaline-2,3-dione
NC1=[NH+]C(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	DNR	2'-deoxy-n3-protonated cytidine-5'-monophosphate
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCC[C@H](N)C(O)=O	DNS	n~6~-{[5-(dimethylamino)-1-naphthyl]sulfonyl}-l-lysine
CCCCC[C@H](C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O	DNT	2-[1-methylhexyl]-4,6-dinitrophenol
OCCC(=O)N1CCN(CC1)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)c(ncc25)c6cccc7ccc(F)c(C#C)c67	DNU	1-[4-[7-(8-ethynyl-7-fluoranyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{r},8~{s})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxidanyl-propan-1-one
Cn1ccnc1CCO[C@H](c2[nH]c3c(c2)nccc3C(O)=O)c4ccccc4Cl	DNV	2-{(s)-(2-chlorophenyl)[2-(1-methyl-1h-imidazol-2-yl)ethoxy]methyl}-1h-pyrrolo[3,2-b]pyridine-7-carboxylic acid
N[C@@H](CNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O	DNW	3-[(2,4-dinitrophenyl)amino]-l-alanine
Oc1ccc(c(c1)[N+]([O-])=O)[N+]([O-])=O	DNX	3,4-dinitrophenol
OC(=O)c1ccnc2cc([nH]c12)[C@@H](OCCCN3CCCCC3)c4ccccc4Cl	DNY	2-{(s)-(2-chlorophenyl)[3-(piperidin-1-yl)propoxy]methyl}-1h-pyrrolo[3,2-b]pyridine-7-carboxylic acid
C[C@H](N)[C@H](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4	DNZ	(2~{r},3~{s})-3-azanyl-2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
C[C@]1(CCC(=O)NC1=O)N2C(=O)c3cccc(O)c3C2=O	DO0	4-hydroxy-2-[(3r)-3-methyl-2,6-dioxopiperidin-3-yl]-1h-isoindole-1,3(2h)-dione
OC(=O)c1ccnc2cc([nH]c12)[C@H](OCCN3CCCCC3)c4ccccc4Cl	DO1	2-{(r)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1h-pyrrolo[3,2-b]pyridine-7-carboxylic acid
N[C@@H](CCC(O)(O)C=O)C(O)=O	DO2	5,5-dihydroxy-6-oxo-l-norleucine
C[C@@H](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O	DO3	10-((2r)-2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane 1,4,7-triacetic acid
OC(=O)C(=O)CCC=O	DO4	2,5-dioxopentanoic acid
C[C@@H](O)[C@H](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4	DO5	(2~{r},3~{r})-2-(4-chlorophenyl)-3-oxidanyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
COc1ccc2c(oc(C)c2C(=O)c3cc(OC)c(OC)c(OC)c3)c1O	DO6	(6-methoxy-2-methyl-7-oxidanyl-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CO[C@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O	DO7	[(2s,3s,4s,5r,6s)-6-methoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid
O[C@H](CO[P](O)(O)=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O	DO8	3-deoxy-8-o-phosphono-alpha-d-manno-oct-2-ulopyranosonic acid
S=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N	DO9	1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea
NCCCCCCCCCCCC(O)=O	DOA	12-amino-dodecanoic acid
OC(=O)c1ccc(O)cc1O	DOB	2,4-dihydroxybenzoic acid
NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H](CO[P](O)(O)=O)O2	DOC	2',3'-dideoxycytidine-5'-monophosphate
O([2H])[2H]	DOD	deuterated water
OCCSCC(=O)Nc1ccc(C[C@H]2CN(CCN(CCN(CCN2CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)cc1	DOE	(s)-2-(4-(2-(2-hydroxyethylthio)-acetamido)-benzyl)-1,4,7,10-tetraazacyclododecane-n,n',n'',n'''-tetraacetate
OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc2ccc(cc2)[N+]([O-])=O)CC(O)=O	DOF	(s)-2-(4-nitrobenzyl)-1,4,7,10-tetraazacyclododecane-n,n',n'',n'''-tetraacetate
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5	DOG	digoxigenin
N[C@@H]([C@H](O)C(O)=O)C(O)=O	DOH	beta-hydroxy aspartic acid
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(O[P](O)(O)=O)ncnc23	DOI	9-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-6-(phosphonooxy)-9h-purine
C[C@@H](O)O[C@H]1CN(CC[C@@H]1NC(=O)Nc2cccc(c2)C(F)(F)F)Cc3ccccc3	DOJ	n-{(3s,4s)-1-benzyl-3-[(1s)-1-hydroxyethoxy]piperidin-4-yl}-n'-[3-(trifluoromethyl)phenyl]urea
CC(C)[C@H](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4	DOK	(2~{s})-2-(4-chlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
CCN(CC)CC[S](=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC/C=C/C(=C/[C@@H](O)CC(=O)Cc3occ(n3)C2=O)C	DOL	5-(2-diethylamino-ethanesulfonyl)-21-hydroxy-10-isopropyl-11,19-dimethyl-9,26-dioxa-3,15,28-triaza-tricyclo[23.2.1.00,255]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetraone
OC[C@H]1O[C@H](O[C@H]2[C@H](O)C[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	DOM	2'-deoxymaltose
N[C@@H](CCC(=O)CN=N)C(O)=O	DON	6-diazenyl-5-oxo-l-norleucine
CNc1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[C@H]6CCN[C@H]6C5)c23	DOO	6-fluoro-4-[(3ar,6ar)-hexahydropyrrolo[3,4-b]pyrrol-5(1h)-yl]-n-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9h-pyrimido[4,5-b]indol-8-amine
CCCCCCCCOP(O)(=O)OCCCCCCCC	DOP	dioctylphosphate
C[C@H](\C=C\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O)C(O)=O	DOQ	(2s,3s,4s)-2-carboxy-4-[(1z,3e,5r)-5-carboxy-1-methyl-1,3-hexadienyl]-3-pyrrolidineacetic acid
OC(=O)[C@@H]1CC(=O)NC(=O)N1	DOR	(4s)-2,6-dioxohexahydropyrimidine-4-carboxylic acid
[Os++]|1|2(|n3ccccc3c4ccccn|14)(|n5ccccc5c6ccccn|26)n7ccnc7	DOS	delta-bis(2,2'-bipyridine)imidazole osmium (ii)
Nc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34	DOT	3'anthraniloyl-2'-deoxy-adenosine-5'-triphosphate
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	DOU	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid
CN1CCN(CC1)[C@@H]2CC[C@H]3N[C@H](N[C@@H]3C2)[C@@H]4[C@@H](N)[C@@H]5[C@@H](F)CCC[C@H]5NC4=O	DOV	1-amino-5-fluoro-3-(6-(4-methylpiperazin-1-yl)-1h-benzo[d]imidazol-2-yl)quinolin-2(1h)-one
Cc1ncc(CO[P](O)(O)=O)c(CNC[C@H]2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]2O)c1O	DOW	(1r,2r,3s,4r,6s)-4,6-diamino-2,3-dihydroxycyclohexyl 2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-d-glucopyranoside
C1COCCO1	DOX	dioxane
OC(=O)CN1C(=O)C[C@H](Sc2ccccc12)c3ccccc3	DOY	[(2s)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2h)-yl]acetic acid
CN(C)[Zn]O	DOZ	(dimethylamino)(hydroxy)zinc'
NC1=NC(=O)N2C=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C2=N1	DP	[(2~{r},3~{s},5~{r})-5-(2-azanyl-4-oxidanylidene-imidazo[1,2-a][1,3,5]triazin-8-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c2ccccn2)C(C)C	DP0	disopyramide
NCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N[N+]([O-])=O)C(N)=O	DP1	l-n(omega)-nitroarginine-2,4-l-diaminobutyric amide
NCCCC[C@@H](N)C(=O)N[C@H](CCCNC(=N)N[N+]([O-])=O)C(N)=O	DP2	d-lysyl-n~5~-(n-nitrocarbamimidoyl)-d-ornithinamide
NCCNC[C@@H](N)CCCNC(=N)N[N+]([O-])=O	DP3	n-{(4s)-4-amino-5-[(2-aminoethyl)amino]pentyl}-n'-nitroguanidine
C[N@+]1([O-])CC[C@H](CC1)[Si](C)(C)c2ccccc2	DP4	(1s,4s)-4-[dimethyl(phenyl)silyl]-1-methylpiperidine 1-oxide
OC[C@H]1O[C@@H](S[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)S[C@H]3[C@H](O)[C@@H](O)[C@H](S)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1S	DP5	1,4-dimercapto-alpha-d-glucopyranosyl-(1-4)-s-1,4-dimercapto-beta-d-glucopyranosyl-(1-4)-s-1,4-dimercapto-beta-d-glucop yranose
C[C@@](O)(CCO[P@](O)(=O)O[P](O)(O)=O)CC(O)=O	DP6	(3r)-3-hydroxy-5-{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylpentanoic acid
CC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)B(O)O	DP7	ac-(d)phe-pro-boroarg-oh
CN(C)CCOc1ccc(Oc2ccccc2)cc1	DP8	n,n-dimethyl-2-(4-phenoxyphenoxy)ethanamine
N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(=O)N[C@H]1CN[C@@H](C1)C(N)=O	DP9	l-n(omega)-nitroarginine-(4r)-amino-l-proline amide
COC(=C)C(=O)Nc1cc(OC)c(OC)cc1C=O	DPA	4,5-dimethoxy-n-(2'-methoxypropenoyl anthranilate)
CC1=CN([C@@H]2C[C@@H]3O[C@@](OC[C@@H]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)NC1=O	DPB	(s)-1-[2'-deoxy-3',5'-o-(1-phosphono)benzylidene-b-d-threo-pentofuranosyl]thymine
CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(=C[C@H](N)[C@H]2NC(C)=O)C(O)=O	DPC	5-acetylamino-4-amino-6-(phenethyl-propyl-carbamoyl)-5,6-dihydro-4h-pyran-2-carboxylic acid
CCCCOc1ccc(cc1OCCCC)[C@@H](C)NCCCNCCC(c2ccccc2)c3ccccc3	DPD	n-(3,3,-diphenylpropyl)-n'-[1-r-(2 3,4-bis-butoxyphenyl)-ethyl]-propylenediamine
CCCCCCCCCCC[P@@H](=O)OC	DPE	n-undecanylphosphonate methyl ester group
CCO[P](O)(=O)OCC	DPF	diethyl hydrogen phosphate
CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCOC[C@H](CO[P@@](O)(=O)OC[C@@H](O)CO[P](O)(O)=O)OCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C	DPG	phosphoric acid 2,3-bis-(3,7,11,15-tetramethyl-hexadecyloxy)-propyl ester 2-hydroxo-3-phosphonooxy-propyl ester
C[C@@H](Cc1ccccc1)C(O)=O	DPH	deamino-methyl-phenylalanine
CCO[P](O)(=S)OCC	DPJ	o,o-diethyl hydrogen thiophosphate
C[C@H](Cc1ccccc1)N(C)CC=C	DPK	deprenyl
OC(=O)[C@@H]1CC(=O)CN1	DPL	4-oxoproline
Cc1[nH]c(Cc2[nH]cc(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O	DPM	3-[5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1h-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1h-pyrrol-3-yl]propanoic acid
N[C@H](Cc1ccccc1)C(O)=O	DPN	d-phenylalanine
[O-][P]([O-])(=O)O[P]([O-])([O-])=O	DPO	diphosphate
NC[C@H](N)C(O)=O	DPP	diaminopropanoic acid
N[C@@H](CC1=CC(=O)C(=CC1)O)C(O)=O	DPQ	(s)-2-amino-3-(4-hydroxy-3-oxocyclohexa-1,4-dienyl)propanoic acid
OC(=O)[C@H]1CCCN1	DPR	d-proline
OC(=O)[C@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)N4CCC(CC4)c5ccccc5	DPS	3-(1h-indol-3-yl)-2-[4-(4-phenyl-piperidin-1-yl)-benzenesulfonylamino]-propionic acid
Cc1ccnc2c1ccc3c(C)ccnc23	DPT	4,7-dimethyl-[1,10]phenanthroline
C[C@H](N)[C@@H](CCCCCC(O)=O)NC(=O)O[P](O)(O)=O	DPU	mixed carbamic phosphoric acid anhydride of 7,8-diaminononanic acid
CCCCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C	DPV	dodecyl 2-(trimethylammonio)ethyl phosphate
CCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C	DPW	decyl 2-trimethylazaniumylethyl phosphate
C\C(NCc1cnc(C)nc1N)=C(S)/[C@H](O)CO[P@@](O)(=O)O[P](O)(O)=O	DPX	mono-{4-[(4-amino-2-methyl-pyrimidin-5-ylmethyl)-amino]-2-hydroxy-3-mercapto-pent-3-enyl-phosphono} ester
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)c2ccc(nc2C(O)=O)C(O)=O	DPY	2-deoxyribofuranosyl-pyridine-2,6-dicarboxylic acid-5'-monophosphate
Nc1cc(N)c2C(=O)NNC(=O)c2c1	DPZ	3,5-diaminophthalhydrazide
Nc1nc(N)c(c(COc2cccc(OCCCC(O)=O)c2)n1)c3cccc(Cl)c3	DQ0	4-[3-[[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]butanoic acid
CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC	DQ1	ethyl 4-(5-{[(2,4-diaminoquinazolin-6-yl)methyl]amino}-2-methoxyphenoxy)butanoate
NCCNC(=O)CCSc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O	DQ2	[(2~{r},3~{s},4~{r},5~{r})-5-[6-azanyl-8-[3-(2-azanylethylamino)-3-oxidanylidene-propyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
Nc1nc(N)c(c(CCCOc2ccccc2)n1)c3cccc(Cl)c3	DQ3	5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine
Nc1ccc2C(=O)N([C@@H]3CCC(=O)NC3=O)C(=O)c2c1	DQ4	5-amino-2-[(3r)-2,6-dioxopiperidin-3-yl]-1h-isoindole-1,3(2h)-dione
O\N=C\c1nc(CCCCNc2c3CCCCc3nc4ccccc24)ccc1O	DQ5	2-[(~{e})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol
Cc1cccc(c1)C(CC[C@H](N)C(O)=O)(c2ccccc2)c3ccccc3	DQ6	(2s)-2-amino-5-(3-methylphenyl)-5,5-diphenylpropanoic acid
Cc1cccc(c1)C(CC[C@@H](N)C(O)=O)(c2ccccc2)c3ccccc3	DQ7	(2r)-2-amino-5-(3-methylphenyl)-5,5-diphenylpropanoic acid
CC(=O)c1cccc(c1)C(SCCN)(c2ccccc2)c3ccccc3	DQ8	1-(3-{[(2-aminoethyl)sulfanyl](diphenyl)methyl}phenyl)ethanone
Nc1nc(N)c(c(CCCOc2cccc(OCC(O)=O)c2)n1)c3cccc(Cl)c3	DQ9	2-[3-[3-[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]ethanoic acid
O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O	DQA	1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid
NC1=Nc2ccc(CNc3ccc(cc3)C(=O)NCCCC(O)=O)cc2C(=O)N1	DQB	4-[(4-{[(2-amino-4-oxo-3,4-dihydroquinazolin-6-yl)methyl]amino}benzoyl)amino]butanoic acid
[O-][N+](=O)c1cc2NC(=O)C(=O)Nc2cc1C#N	DQC	7-nitro-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile
CCCN1CCC(CC1)N(Cc2ccc3OCOc3c2)C(=O)Nc4cccc(c4)C(F)(F)F	DQD	n-[(2h-1,3-benzodioxol-5-yl)methyl]-n-(1-propylpiperidin-4-yl)-n'-[3-(trifluoromethyl)phenyl]urea
CCOC(=O)c1[nH]c2ccc(cc2c1)c3ccncc3	DQE	ethyl 5-pyridin-4-yl-1~{h}-indole-2-carboxylate
Nc1nc(N)c(c(CCCOc2cccc(OCCCC(O)=O)c2)n1)c3cccc(Cl)c3	DQF	4-[3-[3-[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]butanoic acid
OC(=O)c1ccnc2cc([nH]c12)[C@@H](OCCN3CCCCC3)c4ccccc4Cl	DQG	2-{(s)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1h-pyrrolo[3,2-b]pyridine-7-carboxylic acid
O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3	DQH	(2r,3r)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4h-chromen-4-one
COc1cccc(c1)c2nc(N)nc(N)c2OCCCOc3ccccc3CCC(O)=O	DQI	3-[2-(3-{[(6m)-2,4-diamino-6-(3-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
CC(C)c1[nH]nc(c1)C(=O)N2CC[C@@H](C2)NC(=O)C3CC3	DQJ	n-{(3s)-1-[5-(propan-2-yl)-1h-pyrazole-3-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide
N[C@@H](CCCCNC(=O)C[C@H](Sc1ccc2ccccc2c1)C(O)=O)C=O	DQK	(2~{s})-4-[[(5~{s})-5-azanyl-6-oxidanylidene-hexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxidanylidene-butanoic acid
Nc1sc2cc(S)cc(O)c2n1	DQL	2-azanyl-6-sulfanyl-1,3-benzothiazol-4-ol
C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](S[C@@H]2CN[C@H](CN[S](N)(=O)=O)C2)[C@@H]1C)C(O)=O)C(O)=O	DQM	(2~{s},3~{r},4~{s})-2-[(2~{s},3~{r})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-4-[(3~{s},5~{s})-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-3,4-dihydro-2~{h}-pyrrole-5-carboxylic acid
CC1=C(C)C(=O)C(=C(C)C1=O)C	DQN	duroquinone
Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)N5CCNCC5	DQO	1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2(1h)-one
OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(Br)c(Br)c(Br)c(Br)c2Br	DQP	{5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid
OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	DQQ	2,5-dideoxy-2,5-imino-d-mannitol
OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	DQR	beta-d-fructofuranosyl-(2->1)-beta-d-fructofuranosyl alpha-d-glucopyranoside
CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C(C)(C)C	DQS	5-(1-tert-butyl-1h-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c3ccc(C)cc3	DQT	methyl 3-deoxy-2-o-(4-methylbenzoyl)-3-[(4-methylbenzoyl)amino]-beta-d-talopyranoside
Nc1ccc2nc(N)nc(O)c2c1	DQU	2,6-diamino-3h-quinazolin-4-one
NC(=O)c1cccc(c1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	DQV	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2r,3s,4r,5s)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
C[C@H](O)COC[C@H](C)O	DQW	(2~{s})-1-[(2~{s})-2-oxidanylpropoxy]propan-2-ol
Fc1cc(cc(F)c1CN2CCOCC2)c3cccc4ncc(nc34)c5cnn(c5)C6CCNCC6	DQX	8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1h-pyrazol-4-yl)quinoxaline
C[SH](C)CCC(O)=O	DQY	3-(dimethyl-lambda~4~-sulfanyl)propanoic acid
OC(=O)CCc1ccc(Br)cc1	DQZ	3-(4-bromophenyl)propanoic acid
CCCCCC[N+](C)(C)CO	DR0	n-(hydroxymethyl)-n,n-dimethylhexan-1-aminium
Cn1c2ccccc2cc3nc4ccccc4c13	DR1	5-methyl-5h-indolo[3,2-b]quinoline
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@H](O)[C@@H]1O	DR2	6-deoxy-alpha-l-idopyranosyl-(1->2)-alpha-d-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-l-gulopyranose
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	DR3	6-deoxy-alpha-l-galactopyranosyl-(1->2)-beta-d-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-d-glucopyranose
COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	DR4	methyl 9-(beta-d-talopyranosyloxy)nonanoate
CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	DR5	methyl 4-o-l-glucopyranosyl-alpha-l-ribo-hexopyranoside
CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1	DR6	alpha-[4-(1,1,3,3-tetramethylbutyl)phenyl]-omega-hydroxy-poly(oxy-1,2-ethanediyl)
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C	DR7	(3s,8s,9s,12s)-3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-2,5, 6,10,13-pentaazatetradecanedioic acid dimethyl ester
CC#CC#CC#C[N+](C)(C)C	DR8	n,n,n-trimethylhepta-1,3,5-triyn-1-aminium
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC	DR9	1-cis-9-octadecanoyl-2-cis-9-hexadecanoyl phosphatidyl glycerol
CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5[C@H]1O	DRA	11-deoxy-beta-rhodomycin
CC1=CC2=C3C=C(CCCCCCCCC(=O)NC4C5CC6CC(C5)CC4C6)C=CN3[Ru++]78(N9C=CC=CC9=C%10C=CC=CN7%10)(N%11C=CC=CC%11=C%12C=CC=CN8%12)N2C=C1	DRB	delta-bis(2,2'-bipyridine)-(5-methyl-2-2'-bipyridine)-c9-adamantane ruthenium (ii)
Nc1c2ccccc2nc3c(cccc13)C(=O)NCCN4CCOCC4	DRC	9-amino-n-[2-(4-morpholinyl)ethyl]-4-acridinecarboxamide
CCCc1c(OCCCn2ccc3c(OC(C)(C)C(O)=O)cccc23)ccc4cc(ccc14)C(=O)c5ccccc5	DRD	2-[(1-{3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propyl}-1h-indol-4-yl)oxy]-2-methylpropanoic acid
NCCCCCCNCCCCCCN	DRE	n-(6-aminohexyl)hexane-1,6-diamine
CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc4ccccc24)cc1)C(O)=O	DRF	(2s)-2-ethoxy-3-{4-[2-(10h-phenoxazin-10-yl)ethoxy]phenyl}propanoic acid
Nc1cc2CCc3ccccc3c2nn1	DRG	5,6-dihydro-benzo[h]cinnolin-3-ylamine
CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2	DRH	(2s)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy)-2-methylbutanoic acid
CO[C@@H]1[C@@H](C)O[C@@H](O)C[C@H]1O	DRI	2,6-dideoxy-4-o-methyl-beta-d-glucopyranose
CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2	DRJ	(2r)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy)-2-methylbutanoic acid
OC[C@@H](O)CCONc1c([nH]c2ccccc12)C3=C4C=CC=CC4=NC3=O	DRK	3-({[(3s)-3,4-dihydroxybutyl]oxy}amino)-1h,2'h-2,3'-biindol-2'-one
CC1=NC2=C(CSCC2)C(=O)N1	DRL	2-methyl-3,5,7,8-tetrahydro-4h-thiopyrano[4,3-d]pyrimidin-4-one
O[P](O)(=O)CO[C@@H]1CCC[C@H]1N2C=CC(=O)NC2=O	DRM	{[(1r,2s)-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)cyclopentyl]oxy}methylphosphonic acid
Cn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4cn(CCCSC(N)=N)c5ccccc45	DRN	bisindolylmaleimide ix
Cc1n(nc(c1Cl)C(=O)N(c2ccccc2)c3ccccc3)c4ccccc4C(=O)N5Cc6ccccc6C[C@H]5CN	DRO	1-(2-{[(3s)-3-(aminomethyl)-3,4-dihydroisoquinolin-2(1h)-yl]carbonyl}phenyl)-4-chloro-5-methyl-n,n-diphenyl-1h-pyrazole-3-carboxamide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)c2cccnc2	DRP	2-deoxyribofuranosyl-pyridine-5'-monophosphate
CC\C=C/c1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O	DRQ	(9alpha,13beta,17beta)-2-[(1z)-but-1-en-1-yl]estra-1,3,5(10)-triene-3,17-diol
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC(=O)[C@@H]3Cc4ccc(OCCCCC(=O)N[C@@H](C(C)C)C(=O)N3)cc4	DRR	(9s,12s)-9-(1-methylethyl)-n-[(8s,11s)-8-[(1s)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide
CC(C)[C@@H]1NC(=O)CCCCOc2ccc(C[C@H](NC1=O)C(O)=O)cc2	DRS	(9s,12s)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid
CC1=CN([C@@H]2C[C@@H](O)[C@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	DRT	2'-deoxy-l-ribo-furanosyl thymine-5'-monophosphate
[Ru++]|1|2(|n3ccccc3c4ccccn|14)(|n5ccccc5c6ccccn|26)n7ccnc7	DRU	delta-bis(2,2'-bipyridine)imidazole ruthenium (ii)
NCC(=O)N[S](=O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n2cnc3c(N)ncnc23	DRV	[(2s,3r,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (aminoacetyl)sulfamate
C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@@H](S[C@@H]2CN[C@H](CN[S](N)(=O)=O)C2)[C@@H]1C)C(O)=O	DRW	(2s,3r,4s)-2-[(2s,3r)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-({(3s,5s)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-3,4-dihydro-2h-pyrrole-5-carboxylic acid
O[P](O)(=O)[C@H](C(=O)Nc1ccc2ccccc2c1)c3csc4ccc(Cl)cc34	DRX	[(1s)-1-(5-chloro-1-benzothien-3-yl)-2-(2-naphthylamino)-2-oxoethyl]phosphonic acid
CCCc1c(OCCCn2ccc3cc(OCC(O)=O)ccc23)ccc4cc(ccc14)C(=O)c5ccccc5	DRY	[(1-{3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propyl}-1h-indol-5-yl)oxy]acetic acid
O[C@H](CO[P](O)(O)=O)[C@@H](O)CC=O	DRZ	3',4'-dihydroxy-pentanal-5'-phosphate
N[C@@H]1CON=C1O[P](O)(O)=O	DS0	[(4r)-4-azanyl-4,5-dihydro-1,2-oxazol-3-yl] dihydrogen phosphate
Nc1ncc(O)cn1	DS1	2-aminopyrimidin-5-ol
CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(OCC(O)=O)c(C)c2	DS2	{4-[3-(4-{[(2r)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid
CCC(CC)(c1ccc(OCCCCC(O)=O)c(C)c1)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2	DS3	5-{4-[3-(4-{[(2r)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}pentanoic acid
CCC(CC)(c1ccc(\C=C\C(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c2ccc(c(C)c2)c3ccc(CC(O)=O)c(F)c3	DS4	[3-fluoro-2'-methyl-4'-(3-{3-methyl-4-[(1e)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)biphenyl-4-yl]acetic acid
CCC(CC)(c1ccc(OC[C@@H](O)CCC(O)=O)c(C)c1)c2ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c2	DS5	(4s)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-yn-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid
CCC(CC)(c1ccc(CC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(OC[C@@H](O)CCC(O)=O)c(C)c2	DS6	(4s)-4-hydroxy-5-[4-(3-{4-[(3s)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]pentanoic acid
Cn1c(C)cc(C(O)=O)c1C	DS7	1,2,5-trimethyl-1h-pyrrole-3-carboxylic acid
C[C@@H]1O[C@@H](C[C@@H]2C[C@H](O)O[C@H](CO)C2)[C@@H](O)[C@H](O)[C@@H]1O	DS8	(2~{s},3~{s},4~{r},5~{s},6~{s})-2-[[(2~{s},4~{r},6~{r})-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
C[C@]12CCCN1CC3=NNC(=O)c4cc(F)cc5[nH]c2c3c45	DS9	(2r)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one
COC(=O)c1[nH]c2c(O)cc3N(C[C@H](C)c3c2c1)C(=O)c4[nH]c5c(c4)cc(OC)c(OC)c5OC	DSA	4-hydroxy-8-methyl-6-(4,5,6-trimethoxy-1h-indole-2-carbonyl)-3,6,7,8-tetrahydro-3,6-diaza-as-indacene-2-carboxylic acid methyl ester
OC(=O)CCC(=O)CCC(=O)CCC(O)=O	DSB	4,7-dioxosebacic acid
CCCCCCCCCCCC[S]([O-])(=O)=O	DSC	dodecanesulfonate ion
C[C@H](N)[C@@H](CCCCCC(O)=O)NC(O)=O	DSD	7-(carboxyamino)-8-amino-nonanoic acid
CN[C@H](CO)C(O)=O	DSE	n-methyl-d-serine
FC(F)O[C@@H](F)C(F)(F)F	DSF	(2s)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane
N[C@H](CC(N)=O)C(O)=O	DSG	d-asparagine
NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	DSH	5'-s-(3-aminopropyl)-5'-thioadenosine
COC(=O)c1[nH]c2c(O)cc3N(C[C@@H](C)c3c2c1)C(=O)c4[nH]c5ccccc5c4	DSI	4-hydroxy-6-(1h-indole-2-carbonyl)-8-methyl-3,6,7,8-tetrahydro-3,6-diaza-as-indacene-2-carboxylic acid methyl ester
CC(=O)c1ccc(N)cc1O	DSJ	1-(4-amino-2-hydroxyphenyl)ethan-1-one
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	DSK	(2r,3s,4s)-1-[(2s,3s,4r,5r,6s)-2,3,4,5,6,7-hexahydroxyheptyl]-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium (non-preferred name)
CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO[P](O)(O)=O	DSL	mono-trans, octa-cis decaprenyl-phosphate
CNCCCN1c2ccccc2CCc3ccccc13	DSM	3-(10,11-dihydro-5h-dibenzo[b,f]azepin-5-yl)-n-methylpropan-1-amine
N[C@H](CO)C(O)=O	DSN	d-serine
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(CC(C5)C3)C4	DSO	adamantane-1-carboxylic acid-5-dimethylamino-naphthalene-1-sulfonylamino-octyl-amide
N[C@H](CC(O)=O)C(O)=O	DSP	d-aspartic acid
C[C@@H]1O[C@@H](C[C@@H]2C[C@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	DSQ	(2~{s},3~{s},4~{r},5~{s},6~{s})-2-[[(2~{r},3~{s},4~{r},6~{r})-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
C[C@H]1O[C@@H](O)C[C@H](O)[C@@H]1S	DSR	2,6-dideoxy-4-thio-beta-d-allopyranose
CSC[S@](C)=O	DSS	methyl methylsulfinylmethyl sulfide
CC(C)=CCS[P](O)(=O)O[P](O)(O)=O	DST	dimethylallyl s-thiolodiphosphate
CCCCCCCCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@@H](OC)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	DSU	((2r,3s,4s,5s)-3,4-dihydroxy-5-(hydroxymethyl)-5-((2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methoxy-tetrahydro-2h-pyran-2-yloxy)-tetrahydrofuran-2-yl)methyl nonanoate
CC(C)[C@H](N[S](=O)(=O)c1ccc2c(sc3ccccc23)c1)C(O)=O	DSV	n-(dibenzo[b,d]thiophen-3-ylsulfonyl)-l-valine
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc2sccc2)C(=O)NO	DSX	batimastat
CN(C)c1cccc2cc(ccc12)[S](O)(=O)=O	DSY	5-(dimethylamino)-2-naphthalenesulfonic acid
N[C@@H](CC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	DSZ	5'-o-(l-alpha-aspartylsulfamoyl)adenosine
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	DT	thymidine-5'-monophosphate
NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CCCNC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC1=O)NC(N)=N)c2	DT0	1-[(10~{r},17~{s},20~{s})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-10-yl]guanidine
N[S](=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)nc4ncnn24)cc1	DT1	4-{[5-(cyclohexylmethoxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide
N[S](=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc4ncnn24)cc1	DT2	4-{[5-(cyclohexylamino)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide
O[C@H](CS)[C@H](O)C[S]([O-])(=O)=O	DT3	(2s,3s)-2,3-dihydroxy-4-sulfanylbutane-1-sulfonate
N[C@@H]1CC[C@H](CC1)Nc2cc(Nc3ccc(cc3)[S](N)(=O)=O)n4ncnc4n2	DT4	4-({5-[(4-aminocyclohexyl)amino][1,2,4]triazolo[1,5-a]pyrimidin-7-yl}amino)benzenesulfonamide
N[S](=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc4ncnn24)cc1	DT5	4-{[5-(cyclohexyloxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](NC(C)=O)[C@@H]1O	DT6	2,4-bisacetamido-2,4-dideoxy-beta-d-glucopyranose
COc1cc2CCN(Cc2cc1OC)[S](N)(=O)=O	DT7	6,7-dimethoxy-3,4-dihydroisoquinoline-2(1h)-sulfonamide
CN1CCc2nc(sc2C1)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4[nH]c5ccc(Cl)cc5c4)C(=O)N(C)C	DT8	n-((1r,2s,5s)-2-(5-chloro-1h-indole-2-carboxamido)-5-(dimethylcarbamoyl)cyclohexyl)-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamide
COc1cc2CCN([C@@H](C)c2cc1OC)[S](N)(=O)=O	DT9	(1s)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1h)-sulfonamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSSC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O	DTA	(2s,3s,4r,5r,2's,3's,4'r,5'r)-2,2'-[dithiobis(methylene)]bis[5-(6-amino-9h-purin-9-yl)tetrahydrofuran-3,4-diol]
C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O	DTB	6-(5-methyl-2-oxo-imidazolidin-4-yl)-hexanoic acid
O=C1Oc2ccccc2C(=O)[C@H]1C[C@@H]3C(=O)Oc4ccccc4C3=O	DTC	bishydroxy[2h-1-benzopyran-2-one,1,2-benzopyrone]
O[C@H]1CSSC[C@@H]1O	DTD	dithiane diol
N[C@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O	DTE	7-cl-d-tryptophan
NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@H](/C=C/C[C@H](CNC1=O)Cc3cccc4ccccc34)c5ccc(C[P](O)(O)=O)cc5	DTF	4-[(10s,14s,18s)-18-(2-amino-2-oxoethyl)-14-(1-naphthylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]benzylphosphonic acid
CC(C)(C)CC(O)=O	DTG	des-amino t-butyl glycine
C[C@H](O)[C@@H](N)C(O)=O	DTH	d-threonine
Cc1csc[n+]1C	DTI	3,4-dimethylthiazolium ion
CN1N=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4CO	DTJ	4-tert-butyl-n-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide
CO[C@@H]1C[C@@H](C[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](CO)O1	DTK	(2~{s},3~{s},4~{r},5~{s},6~{s})-2-[[(2~{r},3~{s},4~{r},6~{s})-2-(hydroxymethyl)-6-methoxy-3-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
OC[C@H](O)[C@@H](O)CO	DTL	l-treitol
COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC	DTM	2,4-diamino-6-[n-(3',4',5'-trimethoxybenzyl)-n-methylamino]pyrido[2,3-d]pyrimidine
[O-][S](=O)[S]([O-])=O	DTN	dithionite
OSC[C@@H](O)[C@H](O)CS	DTO	1-hydroxysulfanyl-4-mercapto-butane-2,3-diol
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3	DTP	2'-deoxyadenosine 5'-triphosphate
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC	DTQ	4-[3-hydroxyanilino]-6,7-dimethoxyquinazoline
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O	DTR	d-tryptophan
OC(=O)c1ccccc1C[S@](=O)c2ccccc2	DTS	2-{[(s)-phenylsulfinyl]methyl}benzoic acid
O[C@@H](CS)[C@@H](O)CS	DTT	2,3-dihydroxy-1,4-dithiobutane
O[C@H](CS)[C@@H](O)CS	DTU	(2r,3s)-1,4-dimercaptobutane-2,3-diol
O[C@H](CS)[C@H](O)CS	DTV	(2s,3s)-1,4-dimercaptobutane-2,3-diol
NNC(=O)CCCSc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O	DTW	[(2~{r},3~{s},4~{r},5~{r})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5	DTX	digitoxigenin
N[C@H](Cc1ccc(O)cc1)C(O)=O	DTY	d-tyrosine
S[Zn]S	DTZ	zinc(ii)hydrogensulfide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O	DU	2'-deoxyuridine-5'-monophosphate
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)OCCC(CO)CO	DU0	2-[2-[(1~{s},2~{s},4~{s},5'~{r},6~{r},7~{s},8~{r},9~{s},12~{s},13~{r},16~{s})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol
CCCN1C(=O)N(CCCNC(=O)c2ccc(cc2)[S](F)(=O)=O)c3nc([nH]c3C1=O)C4CCCCC4	DU1	4-{[3-(8-cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3h-purin-3-yl)propyl]carbamoyl}benzene-1-sulfonyl fluoride
Cn1ccnc1[C@H](NC[C@H]2O[C@H](C[C@@H]2O)N3C=CC(=O)NC3=O)c4ccccc4	DU2	2',5'-dideoxy-5'-{[(r)-(1-methyl-1h-imidazol-2-yl)(phenyl)methyl]amino}uridine
O[C@H]1C[C@@H](O[C@@H]1CNC(c2ccccc2)c3ccccc3)N4C=CC(=O)NC4=O	DU3	2',5'-dideoxy-5'-[(diphenylmethyl)amino]uridine
CN(C[C@H]1O[C@H](C[C@@H]1O)N2C=CC(=O)NC2=O)C(c3ccccc3)c4ccccc4	DU4	2',5'-dideoxy-5'-[(diphenylmethyl)(methyl)amino]uridine
O=C(NCCCN1CCN(CC1)c2nccc3ccccc23)c4ccccc4	DU5	~{n}-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propyl]benzamide
O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N	DU6	1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
Cc1cc(Cl)nc(N)n1	DU7	4-chloro-6-methylpyrimidin-2-amine
Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCCC(O)=O)nc12	DU8	3-[6-azanyl-9-[(2~{r},3~{r},4~{s},5~{r})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid
C[C@@H]1CN(C[C@H](C)O1)c2cc(F)c3c(c2)N(C)C(=O)C34CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5	DU9	6-[(2s,6r)-2,6-dimethylmorpholin-4-yl]-4-fluoranyl-1-methyl-1'-(8-methyl-4-oxidanylidene-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
O[C@H]1C[C@@H](O[C@@H]1CNC(c2ccccc2)(c3ccccc3)c4ccccc4)N5C=CC(=O)NC5=O	DUA	2',5'-dideoxy-5'-(tritylamino)uridine
Oc1c(Cl)cccc1Cl	DUB	2,6-dichlorophenol
O=C1CCNC(=O)N1	DUC	dihydropyrimidine-2,4(1h,3h)-dione
O[C@H]1C[C@@H](O[C@@H]1CO[P@@](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O	DUD	deoxyuridine-5'-diphosphate
NCc1ccc(cc1)c2cc3ccoc3c(c2)[S](=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	DUE	(2~{s})-2-[[3-[[5-[4-(aminomethyl)phenyl]-1-benzofuran-7-yl]sulfonylamino]thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid
OC(=O)COc1ccc(F)c(Cl)c1	DUG	(3-chloro-4-fluorophenoxy)acetaldehyde
Oc1nn2ccccc2c1C(=O)Nc3c(F)c(F)c(c(F)c3F)c4ccccc4	DUH	2-oxidanyl-~{n}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
Nc1cccc2C(=O)N([C@@H]3CCC(=O)NC3=O)C(=O)c12	DUI	4-amino-2-[(3r)-2,6-dioxopiperidin-3-yl]-1h-isoindole-1,3(2h)-dione
C[C@@H](SC1=Nc2n(ncc2C(=O)N1)c3cccc(Cl)c3)C(N)=O	DUK	(2r)-2-{[1-(3-chlorophenyl)-4-oxo-4,5-dihydro-1h-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}propanamide
CCSc1cccc(c1)c2sc(cc2)C(N)=O	DUL	5-(3-ethylsulfanylphenyl)thiophene-2-carboxamide
O[C@H]1C[C@@H](O[C@@H]1CO[P@@](O)(=O)N[P](O)(O)=O)N2C=CC(=O)NC2=O	DUN	2'-deoxyuridine 5'-alpha,beta-imido-diphosphate
COC(=O)[C@]1(C)Nc2c(O)cc3N(C[C@@H](C)c3c2C1=O)C(=O)c4[nH]c5c(c4)cc(OC)c(OC)c5OC	DUO	4-hydroxy-2,8-dimethyl-1-oxo-6-(4,5,6-trimethoxy-1h-indole-2-carbonyl)-1,2,3,6,7,8-hexahydro-3,6-diaza-as-indacene-2-carboxylic acid methyl ester
O[C@H]1C[C@@H](O[C@@H]1CO[P@](O)(=O)N[P@](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O	DUP	2'-deoxyuridine 5'-alpha,beta-imido-triphosphate
OCCNC(=O)[C@@H](CCOC(c1ccccc1)(c2ccccc2)c3ccccc3)CN4C=CC(=O)NC4=O	DUQ	(2s)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-n-(2-hydroxyethyl)-4-trityloxy-butanamide
OC[C@H]1O[C@H](C[C@@H]1O)N2C=CC(=O)NC2=O	DUR	2'-deoxyuridine
O[C@H]1C[C@@H](O[C@@H]1CO[S](O)(=O)=O)N2C=CC(=O)NC2=O	DUS	2'-deoxy-5'-o-sulfouridine
O[C@H]1C[C@@H](O[C@@H]1CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O	DUT	deoxyuridine-5'-triphosphate
NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)cc2	DUU	1-[(10~{r},17~{s},20~{s})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(26),24,27-trien-10-yl]guanidine
OC(=O)[C@H](CCCC#C)C=O	DUV	(2r)-2-methanoylhept-6-ynoic acid
OC(=O)[C@H](Cc1ccccc1)C=O	DUW	(2r)-2-methanoyl-3-phenyl-propanoic acid
F[C@H]1C[C@@H](O[C@@H]1COC(c2ccccc2)(c3ccccc3)c4ccccc4)N5C=CC(=O)NC5=O	DUX	2,3-deoxy-3-fluoro-5-o-trityluridine
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N2CCC(CC2)(C(=O)N[C@@H](C3CCCC3)C(O)=O)c4ccc(Br)cc4	DUY	(2s)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-l-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3ccccc3)C(=O)NC2=O	DUZ	5-(benzylcarbamoyl)-2'-deoxyuridine 5'-(dihydrogen phosphate)
C[C@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N	DV0	1-[(5~{r},8~{r},15~{s},18~{s})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
OC[C@H]1O[C@@H]2SC(=N[C@@H]2[C@@H](O)[C@@H]1O)NCC=C	DV1	(3~{a}~{r},5~{r},6~{s},7~{r},7~{a}~{r})-5-(hydroxymethyl)-2-(prop-2-enylamino)-5,6,7,7~{a}-tetrahydro-3~{a}~{h}-pyrano[3,2-d][1,3]thiazole-6,7-diol
C[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=S)NCc2ccc(cc2)c3scnc3C	DV2	~{n}-[(2~{s})-1-[(2~{s},4~{r})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamothioyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]ethanamide
O[C@H]1CCO[C@@H]1CO[P](O)(S)=O	DV3	1,4-anhydro-2-deoxy-5-o-thiophosphono-d-erythro-pentitol
Cn1ccc(NC(=O)CCCNC(=O)c2nc(NC(=O)c3cc(NC(C)=O)cn3C)cn2C)c1	DV4	4-{[4-(acetylamino)-1-methyl-1h-pyrrole-2-carbonyl]amino}-1-methyl-n-{4-[(1-methyl-1h-pyrrol-3-yl)amino]-4-oxobutyl}-1h-imidazole-2-carboxamide
C[C@H](NC(C)=O)C(=S)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C	DV5	(2~{s},4~{r})-1-[(2~{s})-2-acetamidopropanethioyl]-~{n}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
C[N+](C)(C)[C@@H](CC1=CN[C@@H](N1)SS)C(O)=O	DV6	[(2s)-3-[(2s)-2-(disulfanyl)-2,3-dihydro-1h-imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium
N[C@@H](CCC1=CC(=O)Oc2cc(O)ccc12)C(O)=O	DV7	l-(7-hydroxycoumarin-4-yl)ethylglycine
C[C@H](NC(C)=O)C(=S)N1C[C@H](O)C[C@H]1C(=S)NCc2ccc(cc2)c3scnc3C	DV8	~{n}-[(2~{s})-1-[(2~{s},4~{r})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamothioyl]-4-oxidanyl-pyrrolidin-1-yl]-1-sulfanylidene-propan-2-yl]ethanamide
N[C@@H](CCC(=O)C(F)(F)[P](O)(O)=O)C(O)=O	DV9	(2s)-2-azanyl-6,6-bis(fluoranyl)-5-oxidanylidene-6-phosphono-hexanoic acid
CC(C)[C@@H](N)C(O)=O	DVA	d-valine
C[C@@H]1O[C@@H](O)C[C@](C)(N)C1(O)O	DVC	(2r,4s,6s)-4-azanyl-4,6-dimethyl-oxane-2,5,5-triol
CN1CCn2nc(NC3=CC(=NNC3=O)c4cccc(NC(=O)c5sc6ccccc6c5)c4CO)cc2C1	DVD	n-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)[C@@H](C)[C@@H]4CC3	DVE	obtusifoliol
CC(C)c1ccccc1c2nc(NCc3ccccn3)c4n(C)ccc4n2	DVF	5-methyl-2-(2-propan-2-ylphenyl)-~{n}-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine
OC[C@@H]1CO[V]2(O)(O)O[V](O)(O)[O+]12	DVG	divanadate glycerol ester
O[C@H]1CC[C@H](C[C@@H]1O)C=C	DVH	(1s,2s,4r)-4-ethenylcyclohexane-1,2-diol
COC(=O)[C@@]1(C)CCC(=O)[C@H](C1)C(=O)Nc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3	DVI	methyl (1s,3s)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
CN1CCn2nc(NC3=CC(=NNC3=O)c4cccc(NC(=O)c5sc6ccccc6c5)c4CCO)cc2C1	DVJ	n-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide
NCCCCN1CCN(CCO)CC1	DVK	2-[4-(4-azanylbutyl)piperazin-1-yl]ethanol
Cc1cc(C=O)c(OCc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)c(c1)c4sc5ccccc5n4	DVL	3-(1,3-benzothiazol-2-yl)-2-[[4-[(2~{s},3~{r},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]methoxy]-5-methyl-benzaldehyde
CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](NC(C)=O)[C@@H](O[C@H]3OC(=CC[C@H]3N)CN)[C@@H]2O	DVM	acetylsisomicin
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O[P](O)(O)=O	DVN	[[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2r,3s,4r,5s)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
C[C@]1(CCC(=O)NC1=O)N2C(=O)c3ccc(cc3C2=O)C(O)=O	DVO	2-[(3r)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1h-isoindole-5-carboxylic acid
COC(=O)C1CCN(CC1)C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2	DVP	methyl 1-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)piperidine-4-carboxylate
OCCN1CCN(CCO)CC1	DVQ	2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol
NC(=O)\C=C\C(C[SH](=O)=O)=C(\Nc1n2ccccc2cc1C=O)C(O)=O	DVR	3-(4-carbamoyl-1-carboxy-2-methylsulfonyl-buta-1,3-dienylamino)-indolizine-2-carboxylic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=N)NCc4ccccc4)[C@@H](O)[C@H]3O	DVS	5'-s-[3-(n'-benzylcarbamimidamido)propyl]-5'-thioadenosine
[O-][V-]1234O[V-]567([O-])O[V-]89([O-])(O1)[O+]%10[V-]%11%12%13([O-])O[V-]%14%15%16([O-])O[V-]%17%18([O-])(O%11)O[V-]%19%20([O-])(O%14)[O+]%21[V-]%22([O-])(O2)(O5)[O+]%19[V-]%23(O%17)([O+4]6)([O+]8%12)[O]379%22[V-]%10%21(O4)(O%15)[O+4]%13%16%18%20%23	DVT	decavanadate
Cn1nc2C(=O)N(CC3(O)CCN(CC3)Cc4ccc(cc4Cl)c5occc5)C=Nc2c1c6ccc(CNC=O)cc6	DVU	~{n}-[[4-[6-[[1-[[2-chloranyl-4-(furan-2-yl)phenyl]methyl]-4-oxidanyl-piperidin-4-yl]methyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]methanamide
Cn1cncc1c2cn(nn2)C3OC(O)C(O)C(O)C3O.Cc4ccc5ccc6ccc(C)nc6c5n4.C7C[Pt]7	DVW	five-coordinate platinum(ii) compound
CC1=CC(=[N+]2C1=Cc3ccc(CCC(=O)OC[C@@H](Oc4ccc(F)c(C(N)=O)c4F)c5oc(Br)c(n5)c6ccc(cc6)C(F)(F)F)n3[B-]2(F)F)C	DVX	[(2r)-2-[3-aminocarbonyl-2,4-bis(fluoranyl)phenoxy]-2-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 3-[2,2-bis(fluoranyl)-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3ccc(cc3)c4ccnc(c4)C(O)=O	DVY	4-(4-{[5-amino-3-(4-sulfamoylanilino)-1h-1,2,4-triazole-1-carbonyl]amino}phenyl)pyridine-2-carboxylic acid
Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O)c(SCC(O)=O)nc12	DVZ	[(2~{r},3~{s},4~{r},5~{r})-5-[6-azanyl-8-(2-hydroxy-2-oxoethylsulfanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
Cn1cnc2N(C)C(=O)N(CCCN3C(=O)N(C)c4ncn(C)c4C3=O)C(=O)c12	DW0	1,1'-propane-1,3-diylbis(3,7-dimethyl-3,7-dihydro-1h-purine-2,6-dione)
OC1=CC2=C3C(=C4N([Ru]C5C=CC=C5)C=CC=C4C6=C3C(=O)NC6=O)N=C2C=C1.[C-]#[O+]	DW1	ruthenium pyridocarbazole
Oc1ccc2n([Ru]C3C=CC=C3)c4c5ncccc5c6C(=O)NC(=O)c6c4c2c1.[C-]#[O+]	DW2	ru-pyridocarbazole-2
OCC=O	DW3	2-oxidanylethanal
OC[C@@H]1CCC(=O)NCCn2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2	DW4	benzyl [(8s,11s,14s)-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-trioxo-1,4,9,12,17,18-hexaazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
CC.C[Pt].Cc1ccc2ccc3ccc(C)nc3c2n1	DW5	five-coordinate platinum(ii) compound
OC[C@@H]1CCC(=O)NCCCn2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2	DW7	benzyl [(9s,12s,15s)-12-(cyclohexylmethyl)-9-(hydroxymethyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate
CCCNC(=O)CCOCCOCCOCCNC(=O)c1cccc(NC(=O)COc2ccccc2[P](O)(O)=O)c1	DW8	[2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-(propylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid
Nc1sc2cc(SSc3cc(O)c4nc(N)sc4c3)cc(O)c2n1	DW9	2-azanyl-6-[(2-azanyl-4-oxidanyl-1,3-benzothiazol-6-yl)disulfanyl]-1,3-benzothiazol-4-ol
COc1ccc(cc1)[C@]2(COC(=N2)N)c3cccc(c3)c4cccnc4F	DWA	(4r)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine
COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cc(Cl)ccc5F	DWB	(4s)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine
Oc1ccc2n3[Os](C#[O+])[n+]4cccc5c6C(=O)NC(=O)c6c(c2c1)c3c45.C7C=CC=C7	DWC	pyridocarbazole cyclopentadienyl os(co) complex
CC(C)COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5	DWD	(4s)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine
O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccc(cc2)C(=O)NCCOCCOCCOCCC(=O)NCCNC(=O)CCOCCOCCOCCNC(=O)c3cccc(NC(=O)COc4ccccc4[P](O)(O)=O)c3	DWE	[2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-[2-[3-[2-[2-[2-[[4-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid
C[S](=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)n2)c1	DWF	n-(3-fluoro-4-{[2-({3-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]oxy}phenyl)-n'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@]2(C[C@@H](C#N)C1=O)c5ccccc5	DWG	(6as,7s,9s,10as)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile
COC(=O)CNc1nc(Cl)nc(Nc2ccc(cc2)[S](N)(=O)=O)n1	DWH	methyl n-{4-chloro-6-[(4-sulfamoylphenyl)amino]-1,3,5-triazin-2-yl}glycinate
C[C@H](O)C(=O)N1CCN(CC1)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)c(ncc25)c6cccc7ccc(F)c(C#C)c67	DWI	(2~{s})-1-[4-[7-(8-ethynyl-7-fluoranyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{r},8~{s})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxidanyl-propan-1-one
C[C@H]1[C@@H]2CCc3cn(nc3[C@]2(C[C@@H](C#N)C1=O)c4ccccc4)C(=O)c5ccccc5	DWJ	(5as,6s,8s,9as)-2-(benzenecarbonyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,8,9,9a-octahydro-2h-benzo[g]indazole-8-carbonitrile
O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccc(cc2)C(=O)NCCCOCCOCCOCCCNC(=O)c3cccc(NC(=O)COc4ccccc4[P](O)(O)=O)c3	DWK	[2-[2-oxidanylidene-2-[[3-[3-[2-[2-[3-[[4-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid
C[C@@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c4[C@H](C)CN(Cc24)C(=O)c5[nH]ccc5)c1	DWM	(7r)-1-[(4-fluorophenyl)methyl]-n-{3-[(1r)-1-hydroxyethyl]phenyl}-7-methyl-5-(1h-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1h-pyrazolo[4,3-c]pyridine-3-carboxamide
C[C@H]1O[C@@H](C[C@H](N)C1=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O	DWN	(2r,4s,6r)-4-amino-6-methyl-5-oxotetrahydro-2h-pyran-2-yl [(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@@]2(C)C[C@H](C#N)C1=O	DWP	(6as,7s,9r,10as)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile
O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc(c2)C(=O)NCCOCCCCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)CCOCCOCCOCCNC(=O)c3cccc(NC(=O)COc4ccccc4[P](O)(O)=O)c3	DWQ	[2-[2-oxidanylidene-2-[[3-[2-[5-[3-oxidanylidene-3-[3-[2-[2-[3-[3-[2-[2-[2-[[3-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]propoxy]pentoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid
C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@]2(C[C@@H](C#N)C1=O)c5cccc(c5)C(O)=O	DWS	3-[(6as,7s,9s,10as)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5h)-yl]benzoic acid
Cn1cc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc2n1)c5cccnc5	DWT	4-methyl-3-[(2-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{n}-[3-(trifluoromethyl)phenyl]benzamide
CN1CCN(CC1)C2=NC(=O)C(/S2)=C/c3ccc(Cl)c(Cl)c3	DWV	(5z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4(5h)-one
OB(O)c1ccccc1CN2CCN(CC2)C3=NC(=O)C(/S3)=C/c4ccc(Cl)c(Cl)c4	DWW	[2-({4-[(5z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid
OB(O)c1cccc(CN2CCN(CC2)C3=NC(=O)C(/S3)=C/c4ccc(Cl)c(Cl)c4)c1	DWX	[3-({4-[(5z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid
OB(O)c1ccc(CN2CCN(CC2)C3=NC(=O)C(/S3)=C/c4ccc(Cl)c(Cl)c4)cc1	DWY	[4-({4-[(5z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid
C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O	DWZ	(2s,3r,4s)-4-{[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2s,3r)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CN3C(=O)NC(=O)N=C23	DX	[(2~{r},3~{s},5~{r})-5-[2,4-bis(oxidanylidene)imidazo[1,2-a][1,3,5]triazin-8-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(O)=O	DX0	steviolmonoside
CC(C)c1nc2nc(N)nc(N)c2nc1C(C)C	DX1	6,7-bis(1-methylethyl)pteridine-2,4-diamine
Nc1nc(N)c2nc(c3ccccc3)c(N)nc2n1	DX2	6-phenylpteridine-2,4,7-triamine
CC1=Nc2c(N)nc(N)nc2NC1(C)C	DX3	6,7,7-trimethyl-7,8-dihydropteridine-2,4-diamine
NC1=Nc2[nH]cnc2C(=S)N1	DX4	2-amino-1,9-dihydro-6h-purine-6-thione
OC[C@H](O)[C@@H](O)[C@H](O)CO[P](O)(O)=O	DX5	d-xylitol-5-phosphate
NC1=Nc2[nH]cc(CCc3ccccc3)c2C(=O)N1	DX6	2-amino-5-(2-phenylethyl)-3,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-one
NC1=Nc2[nH]c(c3ccccc3)c(C#N)c2C(=O)N1	DX7	2-amino-4-oxo-6-phenyl-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
COc1ccc(cc1)c2[nH]c3N=C(N)NC(=O)c3c2C#N	DX8	2-amino-6-(4-methoxyphenyl)-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CC(=N)N1CC[C@@H](C1)Oc2ccc(cc2)[C@H](Cc3ccc4ccc(cc4c3)C(N)=N)C(O)=O	DX9	(2s)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({(3r)-1-[(1z)-ethanimidoyl]pyrrolidin-3-yl}oxy)phenyl]propanoic acid
CC[C@@H](C)c1ccc2cc3C[C@H](CC(=O)c3c(O)c2c1O)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O	DXA	1,2-hydro-1-oxy-3,4-hydro-3-(1-methoxy-2-oxy-3,4-dihydroxypentyl)-8,9-dihydroxy-7-(sec-butyl)-anthracene
CO[C@@H]([C@H]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[C@@H](O)[C@H](C)O	DXB	1,2-hydro-1-oxy-3,4-hydro-3-(1-methoxy-2-oxy-3,4-dihydroxypentyl)-8,9-dihydroxy-7-methyl-anthracene
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	DXC	(3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid
O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)C1	DXD	(1s,3s,4r)-4-(phosphooxymethyl)-cyclopentane-1,3-diol
COCCOC	DXE	1,2-dimethoxyethane
CO\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(COC(N)=O)CS1)C(O)=O)c2occc2	DXF	(2r)-5-[(carbamoyloxy)methyl]-2-[(1r)-1-{[(2z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
O[C@@H](C[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O	DXG	4-deoxyglucarate
Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cccnc5	DXH	4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{n}-[3-(trifluoromethyl)phenyl]benzamide
CC(C)=CCC\C(C)=C\C=C\C(C)=O	DXJ	(3e,5e)-6,10-dimethylundeca-3,5,9-trien-2-one
Cn1ncc2c(N)nc(nc12)c3cccnc3	DXK	1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-amine
O[C@H]([C@@H](O)C(O)=O)[C@H](O)C(O)=O	DXL	d-xylaric acid
Cn1nc(NC2=CC(=NN(C)C2=O)c3ccc(F)c(NC(=O)c4sc5CCCCc5c4)c3F)cc1C	DXM	n-(3-{5-[(1,5-dimethyl-1h-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)C1	DXN	(1r,3s,4r)-4-(phosphooxymethyl)-cyclopentane-1,3-diol
CSc1nc(nc(n1)c2c(C)cccc2C)N3CCNCC3	DXO	2-(2,6-dimethylphenyl)-4-(methylsulfanyl)-6-(piperazin-1-yl)-1,3,5-triazine
CC(=O)[C@@H](O)[C@H](O)CO[P](O)(O)=O	DXP	1-deoxy-d-xylulose-5-phosphate
COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCCCN(C)C)N4CCCN(C)CC4	DXQ	7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-n-(1-methylpiperidin-4-yl)quinazolin-4-amine
CC(C)(C)n1nc(Cc2cccc(Br)c2)c3c(N)ncnc13	DXR	3-(3-bromobenzyl)-1-tert-butyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine
COc1ccc2n(c(C)c(CC(=O)NCCN[S](=O)(=O)c3cccc4c(cccc34)N(C)C)c2c1)C(=O)c5ccc(Cl)cc5	DXS	2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1h-indol-3-yl]-n-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide
C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(N)=O)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O	DXT	(4s,4ar,5s,5ar,6r,12as)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
C[C@H]1ON[C@H]([C@H]1C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(O)O)C(C)(C)S2)c3c(Cl)cccc3Cl	DXU	dicloxacillin, open form
OC(=O)c1ccc(cc1C2CCCC2)c3c[nH]c4ncc(cc34)c5ccccc5	DXV	2-cyclopentyl-4-(5-phenyl-1h-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc3occc3)c1	DXW	6-{[(3s,4s)-4-{2-[(furan-2-ylmethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
CC(C(O)=O)C(O)=O	DXX	methylmalonic acid
CS[C@@H](CCCC1=C(N)N=C(N)NC1=O)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O	DXY	n-({4-[(1s)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-l-glutamic acid
CS[C@H](CCCC1=C(N)N=C(N)NC1=O)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O	DXZ	n-({4-[(1r)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-l-glutamic acid
[Dy++]	DY	dysprosium ion
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[C@@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O	DY0	[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2s,3s,4s,5s,6r)-6-[(1r)-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
C[C@@H](n1c2[C@@H](CCCc2c3cc(F)cc(c13)[S](C)(=O)=O)CC(O)=O)c4ccc(cc4)C(F)(F)F	DY1	[(1s)-6-fluoro-8-(methylsulfonyl)-9-{(1r)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1h-carbazol-1-yl]acetic acid
COc1ccc2c(O)c(C)c(nc2c1)c3cncc(c3)c4ccc(OC(F)(F)F)cc4	DY2	7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol
CSc1nnc(CCCO)n1c2cc(C)c(C)c(C)c2	DY3	3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol
Cn1nc(NC2=CC(=NNC2=O)c3ccc(F)c(NC(=O)c4sc5CCCCc5c4)c3F)cc1C	DY4	n-(3-{5-[(1,5-dimethyl-1h-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
Cc1ccc2O[C@@H](CC(=O)c2c1[N+]([O-])=O)C(F)(F)F	DY5	(2~{s})-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one
OC(=O)c1ccccc1NC(=O)c2cccc(c2)[S](=O)(=O)N3CCc4ccccc4C3	DY6	2-({[3-(3,4-dihydroisoquinolin-2(1h)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid
Cc1cc(Nc2cc(Br)cc(Br)c2)nc(N)[nH+]1	DY7	2-amino-4-[(3,5-dibromophenyl)amino]-6-methylpyrimidin-1-ium
OC(=O)[C@H](Cc1[nH]c[nH+]c1)[NH+]2CCOCC2	DY8	morpholinohistidine
C[C@]12O[C@H]1[C@H](O)c3c(cc(O)c4c5c(O)cccc5C(=O)c34)C2=O	DY9	fluostatin c
N\C(=C/C(O)=O)C(O)=O	DYA	didehydroaspartate
[NH3+]CCCCOB1OCCO1	DYB	4-(1,3,2-dioxaborolan-2-yloxy)butan-1-aminium
Brc1ccc(cc1)c2csc3nccn23	DYC	3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole
C[C@H](O)CC[C@H](C)O	DYD	(2s,5s)-hexane-2,5-diol
CCCCC\C=C\C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	DYF	[(3~{r})-2,2-dimethyl-4-[[3-[2-[[(~{e})-oct-2-enoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
N[C@@H](CC(O)=O)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O	DYG	(3s)-3-amino-3-[(4z)-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-imidazol-2-yl]propanoic acid
CN[C@@H]1[C@H](O)CO[C@@H]2C[C@@](C[C@H](N)C(O)=O)(O[C@H]12)C(O)=O	DYH	(2r,3ar,6s,7r,7ar)-2-[(2s)-2-amino-2-carboxyethyl]-6-hydroxy-7-(methylamino)hexahydro-2h-furo[3,2-b]pyran-2-carboxylic acid
CC(=C\C(=O)C(O)=O)/N1CCC[C@H]1C(O)=O	DYJ	1-[(2e)-4-carboxy-4-oxobut-2-en-2-yl]-l-proline
COc1cc(OC2CCN(C)CC2)ccc1Nc3nccc(n3)c4c[nH]c5cnccc45	DYK	n-{2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]phenyl}-4-(1h-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
N[C@H](CC=C)C(O)=O	DYL	(2r)-2-aminopent-4-enoic acid
CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1OC[C@H](O)CO)C(O)=O	DYM	(2r)-2,3-dihydroxypropyl 2-acetamido-2,4-dideoxy-alpha-l-threo-hex-4-enopyranosiduronic acid
CO[C@@H]1[C@H](O[P](O)(=O)OCCCCO)[C@@H](CO[P](O)(=O)O[C@H]2CN(C[C@@H]2CO[P](O)(=O)OCCCO)Cc3c[nH]c4c(N)ncnc34)O[C@H]1n5cnc6C(=O)NC(=Nc56)N	DYN	5'-o-[(s)-{[(3r,4r)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[(s)-hydroxy(3-hydroxypropoxy)phosphoryl]oxy}methyl)pyrrolidin-3-yl]oxy}(hydroxy)phosphoryl]-3'-o-[(r)-hydroxy(4-hydroxybutoxy)phosphoryl]-2'-o-methylguanosine
Cn1nc2C(=O)N(CC3(O)CCN(CC3)Cc4ccc(cc4Cl)c5nocn5)C=Nc2c1c6ccc(CN)cc6	DYO	3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloranyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-oxidanyl-piperidin-4-yl]methyl]-2-methyl-pyrazolo[4,3-d]pyrimidin-7-one
CCC(=O)C1CCN(CC1)Cc2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2	DYP	1-[1-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzyl)piperidin-4-yl]propan-1-one
CN1[C@@H]2C[C@@H]2[C@@](O)(C#Cc3cccc(c3)n4nc(C(N)=O)c5cccnc45)C1=O	DYQ	1-(3-{[(1r,4r,5s)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1h-pyrazolo[3,4-b]pyridine-3-carboxamide
Clc1cccc(C#N)c1NC(=O)Cn2c3ccccc3c4ccccc24	DYR	2-carbazol-9-yl-n-(2-chloranyl-6-cyano-phenyl)ethanamide
NCCc1cc(O)c(O)c(SC[C@H](N)C(O)=O)c1	DYS	s-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-l-cysteine
OC(=O)[C@@H](Cl)Cc1[nH]cnc1	DYT	(2~{s})-2-chloranyl-3-(1~{h}-imidazol-5-yl)propanoic acid
Cc1ccc(n2nc3CSCc3c2NC(=O)c4ccc(C)c(C)c4)c(C)c1	DYU	~{n}-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethyl-benzamide
COc1cccc(c1O)c2nnc3N(Cc4ccc(cc4Cl)C(=O)N5CCC[C@H]5C(O)=O)C(=O)c6ccccc6n23	DYV	1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5h)-yl]methyl}benzene-1-carbonyl)-l-proline
N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O	DYW	(2~{s})-1-[(2~{s})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxylic acid
COc1ccc(cc1)n2nc3C[S](=O)(=O)Cc3c2NC(=O)C4(CCCC4)c5ccc(Cl)cc5	DYX	1-(4-chlorophenyl)-n-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentane-1-carboxamide
Fc1cccc(F)c1[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc4OCCOc4c3	DYY	1-[(2,6-difluorophenyl)sulfonyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CCn1cnc2N(Cc3ccccc3)C(=O)NC(=O)c12	DYZ	7-ethyl-3-(phenylmethyl)purine-2,6-dione
NC1=C(C=C([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N1)[N+]([O-])=O	DZ	[(2~{r},3~{s},5~{r})-5-(6-azanyl-5-nitro-2-oxidanylidene-1~{h}-pyridin-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
COc1ccc2c(CC(=C/C3CCN(CC3)Cc4ccccc4)\C2=O)c1	DZ0	(2~{e})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{h}-inden-1-one
Cc1cccc(C)c1C(=O)Nc2cc(Br)c(O)c(Br)c2	DZ1	n-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide
Oc1c(Br)cc(NC(=O)c2cc(Cl)ccc2Cl)cc1Br	DZ2	2,5-dichloro-n-(3,5-dibromo-4-hydroxyphenyl)benzamide
Cc1cc(cc(C)c1O)C(=O)Nc2cc(Br)c(O)c(Br)c2	DZ3	n-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O3	DZ4	2'-deoxy-5'-o-[(r)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine
OC(=O)\C(S)=C\c1ccc(F)cc1	DZ5	(2z)-3-(4-fluorophenyl)-2-sulfanylprop-2-enoic acid
CC(C)c1cc(NC(=O)c2cccc(C#Cc3cnc4cnc(cn34)c5ccc(N)cc5)c2C)cc(c1)N6CCN(C)CC6	DZ6	3-[2-[6-(4-aminophenyl)imidazo[1,2-a]pyrazin-3-yl]ethynyl]-2-methyl-~{n}-[3-(4-methylpiperazin-1-yl)-5-propan-2-yl-phenyl]benzamide
COc1cc2CC(=C/C3CCN(CC3)Cc4ccccc4)\C(=O)c2cc1OC	DZ7	(2~{e})-5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{h}-inden-1-one
CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc4c(N)nc(F)nc14	DZ8	2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[3-(isopropylamino)propyl]-9h-purin-6-amine
Nc1c(sc2nc(ccc12)c3sccc3)C(=O)Nc4cccc(F)c4	DZ9	3-amino-n-(3-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CN(C)NC(=O)CCC(O)=O	DZA	daminozide
Oc1nsnc1C(=O)NCC(c2ccccc2)c3ccccc3	DZB	n-(2,2-diphenylethyl)-4-hydroxy-1,2,5-thiadiazole-3-carboxamide
CN1CCN(CC1)c2cc(NC(=O)c3cccc(C#Cc4cnc5cnccn45)c3C)cc(c2)C(F)(F)F	DZC	3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methyl-~{n}-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
NC(=O)c1cccc(CN2C[C@H](O)[C@@H](CO[P@@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C2)c1	DZD	5'-o-[(r)-{[(r)-{[(3r,4r)-1-(3-carbamoylbenzyl)-4-hydroxypyrrolidin-3-yl]methoxy}(hydroxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine
COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(C)=O	DZE	methyl (3s)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate
NC1=NC(=O)c2cc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1	DZF	5-deazafolic acid
COc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc4OCCOc4c3	DZG	1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CCn1cnc2N(Cc3ccc(CN[S](=O)(=O)c4ccc5NC(=O)CCCc5c4)cc3)C(=O)NC(=O)c12	DZH	~{n}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]phenyl]methyl]-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
Oc1cc(cc(O)c1O)C(=O)N\N=C\c2[nH]ccc2	DZI	3,4,5-tris(oxidanyl)-n-[(e)-1h-pyrrol-2-ylmethylideneamino]benzamide
OC1=C(Cc2ccccc2)C(=O)N3C(=N1)Sc4cc(Cl)ccc34	DZJ	3-benzyl-8-chloro-2-hydroxy-4h-pyrimido[2,1-b][1,3]benzothiazol-4-one
OC(=O)C[C@H](SCc1ccccc1)C(O)=O	DZK	(2~{s})-2-(phenylmethylsulfanyl)butanedioic acid
CCc1sc(C(=O)NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c(n1)[C@H]5CCCO5	DZL	2-ethyl-n-[(1s,3r)-5-oxidanyl-2-adamantyl]-4-[(2r)-oxolan-2-yl]-1,3-thiazole-5-carboxamide
Cc1cnc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c12	DZM	3-deaza-3-methyladenine
OC[C@H]1O[C@@H](Oc2ccc3C(=O)C(=COc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O	DZN	daidzin
Nc1cccc(c1)c2cnn3ccc(Nc4cccc(Cl)c4)nc23	DZO	3-(3-aminophenyl)-n-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine
CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13	DZP	7-chloro-1-methyl-5-phenyl-1,3-dihydro-2h-1,4-benzodiazepin-2-one
COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1	DZQ	olodaterol
CC(C)(C)NC(=O)CN1CCC(CC1)CNC(=O)c2cc(F)cc(Cl)c2	DZR	~{n}-[[1-[2-(~{tert}-butylamino)-2-oxidanylidene-ethyl]piperidin-4-yl]methyl]-3-chloranyl-5-fluoranyl-benzamide
OC(=O)c1ccc(O)c(c1)c2nnc3N(Cc4ccccc4Cl)C(=O)c5ccccc5n23	DZS	3-{4-[(2-chlorophenyl)methyl]-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-4-hydroxybenzoic acid
CCCCCC\C(=C/C=C\1C[C@@H](O)C[C@H](O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2	DZT	(1~{r},3~{s},5~{z})-4-methylidene-5-[(~{e})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]non-2-enylidene]cyclohexane-1,3-diol
CN1CCN(CCCOc2cccc(c2)n3c(\C=C\c4cccc5cccnc45)nc6cc(C)ccc36)CC1	DZU	8-[(e)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline
COc1cccc(c1O)c2nnc3N(Cc4ccccc4Cl)C(=O)c5ccccc5n23	DZV	4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4h)-one
CCCCCCC\C(=C/C=C\1C[C@@H](O)C[C@H](O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2	DZW	(1~{r},3~{s},5~{z})-4-methylidene-5-[(~{e})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]dec-2-enylidene]cyclohexane-1,3-diol
OC[C@@H]1[C@H](O)[C@H](O)[C@@H]2CC[C@H]1N2	DZX	deoxy-galacto-noeurostegine
Cc1sc(C)c(CC(O)=O)n1	DZY	(2,5-dimethyl-1,3-thiazol-4-yl)acetic acid
CO[P](O)(=S)OC	DZZ	o,o-dimethyl hydrogen thiophosphate
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N[C@H]4[C@H](O)[C@H](O)[C@@H](O)c5cc6ccc7cccc8ccc(c45)c6c78)ncnc23	E	n-((-)-(7s,8r,9s,10r)[7,8,9-trihydroxy-7,8,9,10-tetra hydrobenzo[a]pyren-10-yl])-2'-deoxy-adenosine-5'-monophosphate
C[N+](C)(C)Cc1ccccc1	E00	benzyltrimethylammonium
NC1CCC2(CC1)C3CC4CC(C3)CC2C4	E01	(1r,1's,3's,5's,7's)-spiro[cyclohexane-1,2'-tricyclo[3.3.1.1~3,7~]decan]-4-amine
N[S](=O)(=O)c1cc(ccc1Cl)C(=O)Cn2cnc3ccccc23	E02	5-(1h-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide
N[C@H](Cc1c[nH]c2cc(F)ccc12)C(O)=O	E03	6-fluoro-d-tryptophan
CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(ccc5[C@H]4CC[C@]23C)C(N)=O)OC1=O	E04	3-carboxamido-1,3,5(10)-estratrien-17(r)-spiro-2'(5',5'-dimethyl-6'oxo)tetrahydropyran
CC\C(=C/C=C\1C[C@@H](O)C[C@H](O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2	E05	(1~{r},3~{s},5~{z})-4-methylidene-5-[(~{e})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]pent-2-enylidene]cyclohexane-1,3-diol
C[C@H](NC(=O)c1c(F)cccc1F)[B-](O)(O)O	E06	[(1r)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron
C[C@@H](NC(=O)c1ccccc1Cc2ccccc2)[B](O)(O)O	E07	trihydroxy-[(1s)-1-[[2-(phenylmethyl)phenyl]carbonylamino]ethyl]boron
CC(C)c1ccccc1C(=O)N[C@H](C)[B-](O)(O)O	E08	trihydroxy-[(1s)-1-[(2-propan-2-ylphenyl)carbonylamino]ethyl]boron
Cn1c(CCCO)c(CO)c2C(=O)C(=CC(=O)c12)N3CC3	E09	3-hydroxymethyl-5-aziridinyl-1methyl-2-[1h-indole-4,7-dione]-propanol
CCCC[S](=O)(=O)Nc1ccc2N(CC)C(=O)c3cccc1c23	E0A	n-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)butane-1-sulfonamide
CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)NCC4CCN(CC4)C(C)=O	E0B	n-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4cc(Br)ccc4OC)ccc1c23	E0C	5-bromo-n-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-methoxybenzenesulfonamide
CC(=O)c1cn(CC(=O)N2CCC[C@@H](C2)C(O)=O)c3ccccc13	E0D	(3s)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid
CCC\C(=C/C=C\1C[C@@H](O)C[C@H](O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2	E0E	(1~{r},3~{s},5~{z})-4-methylidene-5-[(~{e})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hex-2-enylidene]cyclohexane-1,3-diol
CN(Cc1ccccc1NC(=O)C2=Cc3ccccc3NC2=O)C4CCCCC4	E0F	~{n}-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-oxidanylidene-1~{h}-quinoline-3-carboxamide
CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(N)=O)c(N[C@@H]4CC[C@@H](O)CC4)c3	E0G	4-[6,6-dimethyl-4-oxidanylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxidanylcyclohexyl)amino]benzamide
OC(=O)c1oc(cc1)c2ccc(Cl)c(Cl)c2	E0H	5-(3,4-dichlorophenyl)furan-2-carboxylic acid
COc1ccc(OCc2ccccn2)c(C)c1	E0J	2-[(4-methoxy-2-methylphenoxy)methyl]pyridine
Cc1onc(C)c1c2ccc3NC(=O)[C@@H](CC4CC4)Oc3c2	E0K	(2r)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4h-1,4-benzoxazin-3-one
CNc1cccc2C=C(C(=O)Nc3cccc(c3)C(O)=O)C(=O)Nc12	E0L	3-[[8-(methylamino)-2-oxidanylidene-1~{h}-quinolin-3-yl]carbonylamino]benzoic acid
CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)c4[nH]nnn4	E0M	2-amino-7-(propan-2-yl)-3-(1h-tetrazol-5-yl)-5h-[1]benzopyrano[2,3-b]pyridin-5-one
CN1[C@H](Cc2cc(Cl)ccc12)C(=O)N[C@H](C3CCCCC3)C(O)=O	E0N	(2~{r})-2-[[(2~{r})-5-chloranyl-1-methyl-2,3-dihydroindol-2-yl]carbonylamino]-2-cyclohexyl-ethanoic acid
CC(C)(Oc1ccc(Cl)cc1)C(O)=O	E0O	2-(4-chloranylphenoxy)-2-methyl-propanoic acid
CCOC(=O)c1cc2C(=O)c3cc(ccc3Oc2nc1N)C(C)C	E0P	ethyl 2-amino-5-oxo-7-(propan-2-yl)-5h-[1]benzopyrano[2,3-b]pyridine-3-carboxylate
Cc1cc2OCC(=O)N(CC(O)=O)c2c(C)c1Cl	E0Q	2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoic acid
CNc1cccc2C=C(C(=O)Nc3ccc(cc3)C(O)=O)C(=O)Nc12	E0R	4-[[8-(methylamino)-2-oxidanylidene-1~{h}-quinolin-3-yl]carbonylamino]benzoic acid
CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(=O)Nc4[nH]nnn4	E0S	2-amino-5-oxo-7-(propan-2-yl)-n-(1h-tetrazol-5-yl)-5h-[1]benzopyrano[2,3-b]pyridine-3-carboxamide
OC(=O)c1oc(cc1)c2cccc(Cl)c2Cl	E0T	5-[2,3-bis(chloranyl)phenyl]furan-2-carboxylic acid
CNc1cccc2C=C(C(=O)Nc3cccc(CC(O)=O)c3)C(=O)Nc12	E0U	2-[3-[[8-(methylamino)-2-oxidanylidene-1~{h}-quinolin-3-yl]carbonylamino]phenyl]ethanoic acid
CNc1ccc2c(sc3c(nc(NC)nc23)N4CCN(CC4)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)n1	E0V	4-(4-beta-d-glucopyranuronosylpiperazin-1-yl)-2,7-bis(methylamino)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
Nc1nccc(Oc2ccc(NC(=O)C3=CNC=C(C3=O)c4ccc(F)cc4)cc2F)c1Cl	E0X	~{n}-[4-(2-azanyl-3-chloranyl-pyridin-4-yl)oxy-3-fluoranyl-phenyl]-5-(4-fluorophenyl)-4-oxidanylidene-1~{h}-pyridine-3-carboxamide
C[C@@H](O)[C@@H](CO)[C@H]1C[C@H](S[C@@H]2CCN(C2)C(C)=N)[C@H](N1)C(O)=O	E0Y	(3s,5r)-5-[(2r,3r)-1,3-dihydroxybutan-2-yl]-3-({(3r)-1-[(1e)-ethanimidoyl]pyrrolidin-3-yl}sulfanyl)-l-proline
COc1cc(CNC(=O)Cc2cn(CCNc3c4ccccc4nc5cc(Cl)ccc35)nn2)ccc1O	E0Z	2-[1-[2-[(3-chloranylacridin-9-yl)amino]ethyl]-1,2,3-triazol-4-yl]-~{n}-[(3-methoxy-4-oxidanyl-phenyl)methyl]ethanamide
O=C1NC2=C(C=C1)[C@H](CCC2)NCCCCCCCCCCN[C@H]3CCCC4=C3C=CC(=O)N4	E10	(s,s)-(-)-n,n'-di-5'-[5',6',7',8'-tetrahydro-2'(1'h)-quinolynyl]-1,10-diaminodecane dihydrochloride
COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CC3)Cc4ccccc4)c2cc1OC	E11	n~4~-(1-benzylpiperidin-4-yl)-n~2~-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine
O=C1NC2=C(C=C1)[C@H](CCC2)NCCCCCCCCCCCCN[C@H]3CCCC4=C3C=CC(=O)N4	E12	(s,s)-(-)-n,n'-di-5'-[5',6',7',8'-tetrahydro-2'(1'h)-quinolynyl]-1,12-diaminododecane dihydrochloride
COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCC(C)(C)C)C(C)(C)C)c3ccccc3	E13	n-[(2s,3s)-4-{(4r)-4-[(2,2-dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-n~2~-{(2s)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-3-methyl-l-valinamide
CC(C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(C)(C)C	E14	(4r)-3-[(2s,3s)-3-[[(2s)-2-[[(2s)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but anoyl]-5,5-dimethyl-n-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CC(C)[C@@H](C)NC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(C)(C)C	E15	(4r)-3-[(2s,3s)-3-[[(2s)-2-[[(2s)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but anoyl]-5,5-dimethyl-n-[(2r)-3-methylbutan-2-yl]-1,3-thiazolidine-4-carboxamide
C[C@@H](NC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(C)(C)C)C(C)(C)C	E16	(4r)-3-[(2s,3s)-3-[[(2s)-2-[[(2s)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but anoyl]-n-[(2r)-3,3-dimethylbutan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
C[C@@H](NC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN3CCOCC3)c4ccccc4)C(C)(C)C)C(C)(C)C	E17	n-{(1s,2s)-1-benzyl-3-[(4r)-5,5-dimethyl-4-{[(1r)-1,2,2-trimethylpropyl]carbamoyl}-1,3-thiazolidin-3-yl]-2-hydroxy-3-oxopropyl}-3-methyl-n~2~-{(2s)-2-[(morpholin-4-ylacetyl)amino]-2-phenylacetyl}-l-valinamide
CN(C)CCS\C(Cc1ccccc1)=N/O[S](O)(=O)=O	E18	2-(dimethylamino)ethyl (1z)-2-phenyl-n-(sulfooxy)ethanimidothioate
OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C#C)c4ncncc24	E1B	5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CCc1n(C)c(CC)c(c1C(O)=O)[S](N)(=O)=O	E1C	2,5-diethyl-1-methyl-4-sulfamoyl-pyrrole-3-carboxylic acid
C[C@H]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O	E1D	(7r)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5h)-one
Cc1cc(C)nc(SCC(=O)c2ccc(c(Cl)c2)[S](N)(=O)=O)n1	E1E	2-chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
N[S](=O)(=O)c1ccc(cc1Cl)C(=O)CSc2ncccn2	E1F	2-chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
N[S](=O)(=O)c1cccc(c1)C(=O)CSc2ncccn2	E1G	3-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
CC=N	E1H	ethanimine
Cn1cc(cn1)C2=Nc3n(CC(=O)Nc4cc(ncc4Cl)N5CCOCC5)cc(c6cc(C)c(O)c(c6)C#N)c3C(=O)N2C	E1I	n-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cyano-4-hydroxy-5-methylphenyl)-3-methyl-2-(1-methyl-1h-pyrazol-4-yl)-4-oxo-3,4-dihydro-7h-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
COc1cc2c(NCCCNC(=O)C=C)nc(nc2cc1OCCN)N3CCCC3	E1J	n-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-enamide
C[n+]1c2CCCCc2c(N)c3ccc(Cl)cc13	E1K	6-chloranyl-10-methyl-1,2,3,4-tetrahydroacridin-10-ium-9-amine
FC(F)(F)Oc1ccc(NC(=S)N2CCc3c(C2)[nH]c4ccccc34)cc1	E1L	n-[4-(trifluoromethyloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
C[C@H](Oc1ccc2ncc(/C=C/C(O)=O)c(C3CC3)c2c1)c4c(Cl)ccc(N)c4Cl	E1M	(2e)-3-{6-[(1s)-1-(3-amino-2,6-dichlorophenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid
CCC1=C[C@H]2C[C@@H](C1)c3c(N)c4ccc(Cl)cc4[n+](C)c3C2	E1N	12-amino-3-chloro-6,7,10,11-tetrahydro-5,9-dimethyl-7,11-methanocycloocta[b]quinolin-5-ium
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CS)C(O)=O)c1O	E1O	(2r)-2-[(e)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-propanoic acid
CCOC(=O)C(=O)N1CCCCC1	E1P	ethyl oxo(piperidin-1-yl)acetate
CC(=O)OC[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	E1R	(2s)-3-acetyloxy-2-[(e)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid
Cc1sc(cc1)c2ccc(CCC(=O)N[C@@H](CCC(O)=O)C(N)=O)cc2	E1S	n~2~-{3-[4-(5-methylthiophen-2-yl)phenyl]propanoyl}-l-alpha-glutamine
OC(=O)c1ccc2cccnc2n1	E1T	1,8-naphthyridine-2-carboxylic acid
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CO[P](O)(O)=O)C(O)=O)c1O	E1U	(2s)-2-[(e)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-phosphonooxy-propanoic acid
CCOC(=O)c1cc2cc(ccc2n1CC3CCCCC3)c4ccncc4	E1V	ethyl 1-(cyclohexylmethyl)-5-pyridin-4-yl-indole-2-carboxylate
Cc1cc2OCC(=O)N(Cc3[nH]nnn3)c2c(C)c1Cl	E1W	6-chloranyl-5,7-dimethyl-4-(1~{h}-1,2,3,4-tetrazol-5-ylmethyl)-1,4-benzoxazin-3-one
CCN1C(=O)Nc2n(cnc2C1=O)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	E1X	phosphoric acid mono-[5-(1-ethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-9-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl]ester
C[C@@H](\C=C(C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C	E1Z	s-trichostatin a
COc1cc2C[C@@H](CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC	E20	1-benzyl-4-[(5,6-dimethoxy-1-indanon-2-yl)methyl]piperidine
CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)\C=C\C(=O)O[C@@H]2[C@H](C)[C@H](C[C@H]1O)O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@H]2C	E21	21-hydroxy-oligomycin
O[C@@H](C#N)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)\C=C\c3ccccc3	E22	(2~{s})-~{n}-[(1~{r},2~{s})-1-cyano-1-oxidanyl-3-[(3~{s})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-phenyl-2-[[(~{e})-3-phenylprop-2-enoyl]amino]propanamide
CC(C)(C)c1ccc(CNC(=O)c2ccccc2C(F)(F)F)cc1	E23	n-(4-tert-butylbenzyl)-2-(trifluoromethyl)benzamide
FC(F)(F)c1ccccc1C(=O)NCc2ccc(Cl)cc2Cl	E24	n-(2,4-dichlorobenzyl)-2-(trifluoromethyl)benzamide
CCNc1cc(O)c2C(=O)O[C@@H](C)[C@H](C)\C=C/C(=O)[C@@H](O)[C@@H](O)C/C=C/c2c1	E26	(4~{s},5~{r},6~{z},9~{s},10~{s},12~{e})-16-(ethylamino)-4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
N[S](=O)(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3c(cnc4ccccc34)n2	E27	2-chloro-5-[(1h-imidazo[4,5-c]quinolin-2-ylsulfanyl)acetyl]benzenesulfonamide
NCc1ccc(cc1C(F)(F)F)c2cn[nH]c2c3c[nH]c(c3)C(=O)NCc4ccc5OCCc5c4	E28	4-{4-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-1h-pyrazol-5-yl}-n-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1h-pyrrole-2-carboxamide
OC(=O)\C=C\c1cc(Cl)ccc1n2cnnn2	E29	(2e)-3-[5-chloro-2-(1h-tetrazol-1-yl)phenyl]prop-2-enoic acid
COC(=O)[C@@]1(C)CCC(=O)[C@@H](C1)C(=O)OCc2ccccc2	E2A	~{o}1-methyl ~{o}3-(phenylmethyl) (1~{s},3~{r})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](Cc5cccc(c5)C(N)=O)[C@@H]2O	E2B	3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
CCN(CC)CCCCCN1c2ccccc2Oc3ccc(Cl)cc13	E2C	5-(2-chloranylphenoxazin-10-yl)-~{n},~{n}-diethyl-pentan-1-amine
C[C@H]1COCCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C(N)=O)c5c(F)ccnc35)c(Cl)cn2	E2E	3-chloro-5-{1-[2-({5-chloro-2-[(3s)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-4-fluoro-1h-pyrrolo[2,3-b]pyridin-3-yl}-2-hydroxybenzamide
Clc1ccc2Oc3ccccc3N(CCC4CCNCC4)c2c1	E2F	2-chloranyl-10-(2-piperidin-4-ylethyl)phenoxazine
CC(=O)NCc1ccccc1n2c(C)nnc2CNC(=O)[C@H](N)O	E2G	(2r)-n-[(4-{2-[(acetylamino)methyl]phenyl}-5-methyl-4h-1,2,4-triazol-3-yl)methyl]-2-amino-2-hydroxyacetamide
CC1(CC1)NC2=N[S](=O)(=O)c3sc(Cl)cc3N2	E2H	6-chloranyl-~{n}-(1-methylcyclopropyl)-1,1-bis(oxidanylidene)-4~{h}-thieno[3,2-e][1,2,4]thiadiazin-3-amine
CCCCc1cnc(SCC(=O)c2ccc(cc2)[S](N)(=O)=O)nc1	E2I	4-{[(5-butylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
CC1=C(CCN2CCC(CC2)=C(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)N5C=CSC5=N1	E2J	6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5h-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCCCC(O)=O)nc12	E2K	4-[6-azanyl-9-[(2~{r},3~{r},4~{s},5~{r})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylbutanoic acid
Clc1ccc2Oc3ccccc3N(CCC[C@@H]4CCCNC4)c2c1	E2L	2-chloranyl-10-[3-[(3~{s})-piperidin-3-yl]propyl]phenoxazine
OC(=O)[C@@H]1CC[C@@H](CC1)COc2ccccc2Sc3ccc(/C=C/C(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F	E2M	cis-4-{[2-({4-[(1e)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid
Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(F)(F)F	E2N	1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid
Clc1ccc2Oc3cnccc3N(CCC[C@@H]4CCCNC4)c2c1	E2O	7-chloranyl-5-[3-[(3~{s})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazine
CCCCC[C@@H](O)\C=C\C1=C(C\C=C/CCCC(O)=O)C(=O)CC1	E2P	prostaglandin b2
N[S](=O)(=O)c1cccc2c3NC(=O)C(=O)Nc3cc(c12)[N+]([O-])=O	E2Q	6-nitro-2,3-bis(oxidanylidene)-1,4-dihydrobenzo[f]quinoxaline-7-sulfonamide
N[C@@H]1CC[C@H](CC1)CN2c3ccccc3Oc4ccc(Cl)cc24	E2R	4-[(2-chloranylphenoxazin-10-yl)methyl]cyclohexan-1-amine
CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(C)C4=O)C(C)=O	E2T	~{n}-[3-(2,5-dimethyl-3-oxidanylidene-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
NCCN1CCC(CC1)CCN2c3ccncc3Oc4ccc(Cl)cc24	E2U	2-[4-[2-(7-chloranylpyrido[3,4-b][1,4]benzoxazin-5-yl)ethyl]piperidin-1-yl]ethanamine
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](C)OC(=O)CCCCCCCCCCCCCCC	E2V	(2r)-2-(hexadecanoyloxy)propyl nonadecanoate
ONCc1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)ccc1O	E2W	6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol
Nc1cc2Oc3cnccc3N(CCC[C@@H]4CCCNC4)c2cc1Cl	E2X	7-chloranyl-5-[3-[(3~{s})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazin-8-amine
CC1(C)OCc2cc(ccc2O1)[C@@H](O)C#N	E2Y	(r)-2-(2,2-dimethyl-4h-benzo[d][1,3]dioxin-6-yl)-2-hydroxyacetonitrile
Fc1cccc(CCNCCc2ccnc(n2)n3ccnc3)c1	E2Z	2-(3-fluorophenyl)-n-{2-[2-(1h-imidazol-1-yl)pyrimidin-4-yl]ethyl}ethanamine
Nc1ccc(cc1)c2[nH]nnn2	E30	4-(1h-tetrazol-5-yl)aniline
CCc1cc(Cc2ccc(CC(N)=O)cc2)nc(n1)c3cccc(Cl)c3	E31	2-(4-{[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide
N[C@H]1CCN(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3cc2F	E32	7-[(3~{s})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one
CC[S](=O)(=O)N1CCC[C@@H]2CN3CCc4cc(OC)ccc4[C@H]3C[C@H]12	E33	(8~{a}~{r},12~{a}~{s},13~{a}~{r})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CCOC(=O)c1ccc(N)c(N)c1	E34	ethyl 3,4-diaminobenzoate
CCOC(=O)c1cc(O)cc(O)c1	E35	ethyl 3,5-dihydroxybenzoate
N[S](=O)(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3cc4OCCOc4cc3n2	E36	2-chloro-5-[(6,7-dihydro-1h-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetyl]benzenesulfonamide
NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)c2scc(c2)c3ccccc3	E37	n~2~-[4-(4-phenylthiophen-2-yl)benzoyl]-l-alpha-glutamine
N[S](=O)(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3ccc(Br)cc3n2	E38	5-{[(5-bromo-1h-benzimidazol-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide
CC(C)N1[C@@H](Cc2c(F)cccc12)c3[nH]cnc3	E39	(2~{s})-4-fluoranyl-2-(1~{h}-imidazol-5-yl)-1-propan-2-yl-2,3-dihydroindole
Fc1ccc(cc1)n2ccc(n2)C3[C@H]4CN(C[C@@H]34)C(=O)ON5C(=O)CCC5=O	E3A	1-({(1r,5s,6r)-6-[1-(4-fluorophenyl)-1h-pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl}oxy)pyrrolidine-2,5-dione
CCOc1ccc(cc1c2cccc(c2)N3CCCC(F)(F)C3)C(C)=O	E3B	1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone
CCN1[C@H](N)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O	E3C	3-ethyl, cytidine-5'-monophosphate
Cn1c2ccccc2[n+](C)c1[Ru](Cl)Cl	E3D	dichloro(1,3-dimethyl-1h-benzimidazol-3-ium-2-yl)ruthenium
Fc1cc2n3ccnc3C(=O)N(C4CC4)c2cc1c5ccncc5	E3E	5-cyclopropyl-8-fluoranyl-7-pyridin-4-yl-imidazo[1,2-a]quinoxalin-4-one
CC[S](=O)(=O)N1CCC[C@@H]2CN3CCc4cc(OC)ccc4[C@@H]3C[C@H]12	E3F	(8~{a}~{r},12~{a}~{s},13~{a}~{s})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine
C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)ccc34)[C@@H]1CCC2=O	E3G	estrone beta-d-glucuronide
CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(CC)C4=O)C(C)=O	E3H	~{n}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(2-ethyl-5-methyl-3-oxidanylidene-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide
C[C@H]1CN(CCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C(N)=O)c5C(=O)N(C)C(=Nc35)C(F)(F)F)c(Cl)cn2)C6COC6	E3I	3-chloro-5-{7-[2-({5-chloro-2-[(2s)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide
Sc1ccccc1C(=O)NCCN2CCOCC2	E3J	~{n}-(2-morpholin-4-ylethyl)-2-sulfanyl-benzamide
Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O)c(SCC(=O)NCCS)nc12	E3K	azanylidene-[[(2~{r},3~{s},4~{r},5~{r})-5-[6-azanyl-8-[2-oxidanylidene-2-(2-sulfanylethylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium
CC(=O)N[C@@H]1[C@@H](N)C[C@H](O[C@H]1[C@H](O)[C@H](O)CO)[S](O)(=O)=O	E3M	(1r)-4-acetamido-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-d-glycero-d-galacto-octitol
CC(C)[S](=O)(=O)N1CCC2(CC1)C[C@H](CCO2)NC(=O)NCc3ccc(OC(F)(F)F)cc3	E3N	1-[(4~{s})-9-propan-2-ylsulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@H]2O	E3O	(16alpha,17alpha)-estra-1,3,5(10)-triene-3,16,17-triol
NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccc(cc2)c3ccccc3	E3P	n~2~-[3-(1,1':4',1''-terphenyl-4-yl)propanoyl]-l-alpha-glutamine
COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCCCCC4)C(=O)C3(C)C	E3Q	1-cycloheptyl-3-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-4,4-dimethyl-4,5-dihydro-1h-pyrazol-5-one
CC(C)(CCCCCC#N)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1	E3R	7-[(6ar,9r,10ar)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6h-benzo[c]chromen-3-yl]-7-methyloctanenitrile
COc1ccc2[C@@H](N(CCc2c1)C(=O)CC3=CC(=O)NO3)C(=O)Nc4ccc(c(F)c4)C(C)(C)C	E3S	(1r)-n-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4c(C)onc4C)C(C)=O	E3T	~{n}-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
Oc1ccc2c(OC[C@@]3(O)CC4=CC(=O)C(=CC4=C23)O)c1O	E3U	(6ar)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one
COc1ccc2[C@@H](N(CCc2n1)C(=O)[C@@H]3C[C@@H](C3)CC(O)=O)C(=O)Nc4cc(F)c5c(C=CC5(C)C)c4	E3V	{cis-3-[(5r)-5-[(7-fluoro-1,1-dimethyl-1h-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5h)-carbonyl]cyclobutyl}acetic acid
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3ccc(cc3)c4ccc(OCc5ccccc5)c(c4)C(O)=O	E3W	4'-{[5-amino-3-(4-sulfamoylanilino)-1h-1,2,4-triazole-1-carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxylic acid
CN1CCC(=CC1)c2ccc(O)cc2	E3X	4-(1-methyl-3,6-dihydro-2h-pyridin-4-yl)phenol
COc1ccc2N(CCCc2c1)c3nc(Cl)nc4ncccc34	E3Y	2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2h)-yl)pyrido[2,3-d]pyrimidine
Clc1cnc(Nc2ccccc2)nc1Nc3cccc(NC(=O)C=C)c3	E3Z	~{n}-[3-[(5-chloranyl-2-phenylazanyl-pyrimidin-4-yl)amino]phenyl]prop-2-enamide
COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N(OC(C)C)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO	E40	(2r)-4-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)-n-hydroxy-2-{[(4'-methoxybiphenyl-4-yl)sulfonyl](propan-2-yloxy)amino}butanamide
CC(C)CCN([C@H](C(C)C)C(=O)NO)[S](=O)(=O)c1ccc2ccccc2c1	E41	n-hydroxy-n^2^-(3-methylbutyl)-n^2^-(naphthalen-2-ylsulfonyl)-d-valinamide
N[C@H](Cc1cccc(c1)c2cccc(O)c2)C(O)=O	E42	(r)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid
O=[W]1234O[W]567(=O)O[W]89%10(=O)O[W]%11%12(=O)(O1)O[W]%13(=O)(O8)(O[W]%14%15%16(=O)O[W]%17(=O)(O2)(O%11)O[W]%18(=O)(O[W](=O)(O3)(O5)(O[W]%19%20(=O)(O[W]%21(=O)(O6)(O9)O[W](=O)(O%13)(O%14)(O%19)[OH++]%20%21)O%18)[O+]47)(O%15)[OH++]%16%17)[O+]%10%12	E43	12-polytungstate
COc1ccc2N(CCCc2c1)c3nc(Cl)nc4cccnc34	E44	2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2h)-yl)pyrido[3,2-d]pyrimidine
CC(C)c1nsc(N)n1	E45	3-propan-2-yl-1,2,4-thiadiazol-5-amine
FC(F)(F)Oc1cccc(c1)n2nnc3ccc(NCC4CCNCC4)nc23	E46	n-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Oc1ccc(cc1C=O)c2c[nH]c3ncnc(N4CCOCC4)c23	E47	5-(4-morpholin-4-yl-7h-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde
CC1(C)O[C@@H]2CO[C@@]3(CNc4[nH]c5cc6N=C(N)NC(=O)c6cc5n4)OC(C)(C)O[C@H]3[C@@H]2O1	E48	6-azanyl-2-[[(1~{r},2~{s},6~{s},9~{r})-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one
Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(c2)[S](N)(=O)=O)n1	E49	2-chloro-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
CC(C)c1cccc(c1)C2(CC2)NC[C@@H](O)[C@@H]3Cc4cccc(OCCCCNc5cc(cc(c5)C(=O)N3)C(C)=O)c4	E4A	(4s)-19-acetyl-4-[(1r)-1-hydroxy-2-({1-[3-(propan-2-yl)phenyl]cyclopropyl}amino)ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CCOC(=O)c1ccc(O)cc1	E4B	ethyl 4-hydroxybenzoate
CC(C)(C)c1ccc(CNc2nn3C(=O)CC(=Nc3n2)CN4CCCCC4)cc1	E4C	(8s)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(piperidin-1-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(6h)-one
Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CCCCC5)cc4	E4D	(2s,3r)-2-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-2,3-dihydro-3-(4-hydroxyphenyl)benzo[b][1,4]oxathiin-6-ol
CO[C@@H]1O[C@H](CNc2[nH]c3cc4N=C(N)NC(=O)c4cc3n2)[C@@H](O)[C@H]1O	E4E	6-azanyl-2-[[(2~{r},3~{s},4~{r},5~{r})-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one
NCCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc3ccc4OCOc4c3C(O)=O	E4F	5-[[(1r,2s)-2-(5-azanylpentanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCOc4cc(OCC(C)=O)cc(c4)C(=O)N2)c3)c1	E4G	(4s)-4-[(1r)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C	E4H	(3r,4s,5s,7r,9e,11r,12r)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione
Cn1cnc(c1)[S](N)(=O)=O	E4I	1-methylimidazole-4-sulfonamide
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c2cc(NCCCC)nc(OC)c2	E4J	2-(butylamino)-n-[(2s,3s,5r)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide
Cc1ccccc1c2cccc3c(CCCOc4cccc5CCCCc45)c([nH]c23)C(O)=O	E4K	7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{h}-indole-2-carboxylic acid
CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC	E4L	ethyl 2-[2-octanoyl-3,5-bis(oxidanyl)phenyl]ethanoate
C[C@@H]1NC2=C(C(=O)NC(=N2)N)[N+]3=CN([C@H](C)[C@@H]13)c4ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]5O[C@H](CO[P](O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]5O)cc4	E4M	1-{4-[(6s,6ar,7r)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydro-8h-imidazo[1,5-f]pteridin-10-ium-8-yl]phenyl}-1-deoxy-5-o-{5-o-[(s)-{[(1s)-1,3-dicarboxypropyl]oxy}(hydroxy)phosphoryl]-alpha-d-ribofuranosyl}-d-ribitol
CC[N+](CC)(CC)CC	E4N	tetraethylammonium ion
C[C@@H](O)[C@H](N)C(=O)NC/C=C/CN1C=Nc2cc(Cl)c(Cl)cc2C1=O	E4O	(2s,3r)-2-azanyl-n-[(e)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-3-oxidanyl-butanamide
O[C@H](CO[P](O)(O)=O)[C@@H](O)C=O	E4P	erythose-4-phosphate
Cn1nc(CSCc2nn(C)c(C)c2c3cccc4c(CCCOc5cccc6ccccc56)c([nH]c34)C(O)=O)cc1C	E4Q	7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{h}-indole-2-carboxylic acid
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@]3(O)CC[C@]4(O)c5cocc5	E4R	(3s,5r,8r,9s,10s,13s,14s,17s)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1h-cyclopenta[a]phenanthrene-3,14,17-triol
COc1ncc(cc1[S](=O)(=O)Nc2ccccc2F)c3ccc4nc(N)n(c5ccc(cc5)N6CCOCC6)c4c3	E4S	5-{2-amino-1-[4-(morpholin-4-yl)phenyl]-1h-benzimidazol-6-yl}-n-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide
CC1CC(O)(O)CC(O)(O)C1	E4T	5-methylcyclohexane-1,1,3,3-tetrol
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c3cc(Cl)ccc3Cl)B(O)O	E4U	[(1~{r})-1-[[(2~{s})-2-[[2,5-bis(chloranyl)phenyl]carbonylamino]-3-(1~{h}-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid
Nc1cnc(cn1)c2cc(N)nc3[nH]ccc23	E4V	4-(5-aminopyrazin-2-yl)-1h-pyrrolo[2,3-b]pyridin-6-amine
Cn1nc2CSCc3cc(CSc4cc(OCCCc5c6ccc(Cl)c(c6n(C)c5C(O)=O)c2c1C)c7ccccc7c4)n(C)n3	E4W	azd5991
C[C@@H]([C@H](N[S](=O)(=O)c1ccc(Br)cc1)C2=NNC(=O)O2)c3cccc4ccccc34	E4X	4-bromo-n-((1s,2r)-2-(naphthalen-1-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)benzenesulfonamide
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCN(CC)C(=O)c2cc(OCC)cc(c2)C(=O)N1	E4Y	(2r,4s)-n-butyl-4-[(4s,6r)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide
OC1=C2N(C=CC1=O)N([C@@H]3COCCN3C2=O)[C@H]4c5ccc(F)c(F)c5CSc6ccccc46	E4Z	baloxavir acid
CCc1cnc(SCC(=O)c2ccc(Cl)c(c2)[S](N)(=O)=O)nc1	E50	2-chloro-5-{[(5-ethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCc2cccc(C[S](=O)(=O)C[C@@H](C)C(=O)N1)c2	E51	(2r,4s)-n-butyl-4-[(5s,8s,10r)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide
CN1C(=O)c2c3cc(F)cnc3c4n([Ru]C5(C=CC=C5)C(=O)NC(C)(CO)CO)c6ccc(O)cc6c4c2C1=O.[C-]#[O+]	E52	methylated ruthenium pyridocarbazole
CO[C@H]1C[C@@H](CC[C@H]1OCCO)C[C@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(/C)[C@@H](O)[C@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C/C=C\C=C(\C)[C@@H](C[C@H]3CC[C@H](C)[C@](O)(O3)C(=O)C(=O)N4CCCC[C@@H]4C(=O)O2)OC	E53	everolimus
CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](O[P](O)(O)=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)O[P](O)(O)=O	E55	3-o-decyl-2-deoxy-6-o-{2-deoxy-3-o-[(3r)-3-methoxydecyl]-6-o-methyl-2-[(11z)-octadec-11-enoylamino]-4-o-phosphono-beta-d-glucopyranosyl}-2-[(3-oxotetradecanoyl)amino]-1-o-phosphono-alpha-d-glucopyranose
Clc1cc2[nH]nc(c3cnn(c3)c4cccc(c4)C#N)c2cc1N[C@@H]5CCNC5	E56	3-[4-[6-chloranyl-5-[[(3r)-pyrrolidin-3-yl]amino]-1h-indazol-3-yl]pyrazol-1-yl]benzenecarbonitrile
CC[C@@H](CO)Nc1ncc(C)c(n1)c2c[nH]c(c2)C(=O)N[C@H](CO)c3cccc(Cl)c3	E57	n-[(1s)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-{[(2s)-1-hydroxybutan-2-yl]amino}-5-methylpyrimidin-4-yl)-1h-pyrrole-2-carboxamide
COC(=O)c1ccc(OC(=O)c2oc(cc2)[N+]([O-])=O)c(OC)c1	E58	(2-methoxy-4-methoxycarbonyl-phenyl) 5-nitrofuran-2-carboxylate
CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(cc2)[S](N)(=O)=O	E59	4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c3)c1	E5A	(10s,13s)-13-[(1r)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione
CC(C)(C)c1ccc(CNc2nn3C(=O)C=C(CN4CCOCC4)Nc3n2)cc1	E5B	(8r)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4h)-one
CC[C@H]1CCCN(C1)C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2	E5C	(3r)-3-[[(3s)-3-ethylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
CCN1CCCCC[C@@H](C)C[C@H](NC(=O)c2cccc(c2)C1=O)[C@H](O)CNCc3cccc(c3)C(C)C	E5D	(9r,11s)-3-ethyl-11-[(1r)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione
[NH3+]C[C@H](O)c1ccc(O)c(O)c1	E5E	noradrenaline
OCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	E5G	5-hydroxypentyl alpha-d-glucopyranoside
O=C(COc1ccc(cc1)c2ccccc2)NCCCN3CCCCC3	E5H	2-(4-phenylphenoxy)-~{n}-(3-piperidin-1-ylpropyl)ethanamide
CC[C@@H]1C[C@@H]2C[C@@H]3[C@H]4C\C=C/C(=O)NCC[C@H](O)[C@@H]5NC(=O)\C(=C(O)\C=C\[C@@H]4CC(=O)[C@H]3[C@@H]2[C@H]1C)C5=O	E5I	(1z,3e,5s,8r,9s,10s,11r,13r,15r,16s,18z,24s,25s)-11-ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-7,20,27,28-tetraone
COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[P](C)(C)=O)n2)N4CCC(CC4)N(C)C	E5J	5-chloro-n~2~-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-n~4~-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine
CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(OC)cc4	E5K	1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone
CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC	E5L	2,2-dimethyl-n-(2,4,6-trimethoxyphenyl)dodecanamide
C[C@@H]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O	E5M	(7s)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5h)-one
C[C@H](CCC(O)=O)C(O)=O	E5N	(2~{r})-2-methylpentanedioic acid
CCc1ncc[n+]2c1C(=[N+]3N=C(S[Cu@@--]23Br)N(C)C)C	E5O	2-bromanyl-9-ethyl-~{n},~{n},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine
C[C@@H]1CCCCCN([C@H](C)c2ccccc2)C(=O)c3cc(cc(c3)c4occn4)C(=O)N[C@@H](C1)[C@H](O)CNCc5cccc(c5)C(C)C	E5P	(9r,11s)-11-[(1r)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1r)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione
Cc1onc(C)c1c2cc(O)cc(c2)[C@@H](O)c3cccnc3	E5Q	3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{r})-oxidanyl(pyridin-3-yl)methyl]phenol
C[C@@H]1CCCN(C1)C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2	E5R	(3r)-3-[[(3r)-3-methylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
CO[C@H]1CN(C[C@H]1O)c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc5ccccc5)n2	E5S	(3r)-3-({2-benzyl-6-[(3r,4s)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyridin-3-yl}ethynyl)-1-azabicyclo[2.2.2]octan-3-ol
Cc1onc(C)c1c2cc(O)cc(c2)[C@H](O)C3CC3	E5T	3-[(~{r})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol
COC(C(O)=O)C(O)=O	E5U	2-methoxypropanedioic acid
COC[C@H]1CN[C@H](CO1)[C@@H](O)[C@@H]2Cc3cccc(OCCCCNc4cc(COC)cc(c4)C(=O)N2)c3	E5V	(4s)-4-{(s)-hydroxy[(3r,6r)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
Cc1onc(C)c1c2cc(O)cc(CN3CCC(F)(F)CC3)c2	E5W	3-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol
OCc1ccc(cc1)C(O)=O	E5X	4-(hydroxymethyl)benzoic acid
CCCc1[nH]nc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCOCC(=O)N(C)[C@@H](C)C(=O)N2)c1	E5Y	(5s,8s,10r)-8-[(1r)-1-hydroxy-2-{[(5-propyl-1h-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione
N[S](=O)(=O)c1ccc(cc1)C(=O)NCCC(=O)N=CCc2[nH]cnc2	E5Z	~{n}-[3-[(~{e})-2-(1~{h}-imidazol-5-yl)ethylideneamino]-3-oxidanylidene-propyl]-4-sulfamoyl-benzamide
O=C1CSC(=S)N1	E60	2-sulfanylidene-1,3-thiazolidin-4-one
COCc1cc2NCCCCOCC[C@@H](C)C[C@H](NC(=O)c(c1)c2)[C@H](O)CNCc3cccc(c3)C(C)C	E61	(10s,12s)-12-[(1r)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
CNc1cc(O)c2C(=O)O[C@@H](C)[C@H](C)CCC(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1	E62	(3s,4r,8s,9s,11e)-8,9,16-trihydroxy-3,4-dimethyl-14-(methylamino)-3,4,5,6,9,10-hexahydro-1h-2-benzoxacyclotetradecine-1,7(8h)-dione
O=C1NNc2cc(Nc3ncc(Nc4ccccc4)c(Nc5[nH]nc(c5)C6CC6)n3)ccc12	E63	6-({4-[(3-cyclopropyl-1h-pyrazol-5-yl)amino]-5-(phenylamino)pyrimidin-2-yl}amino)-1,2-dihydro-3h-indazol-3-one
CC(C)C[C@H](NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]	E64	n-[n-[1-hydroxycarboxyethyl-carbonyl]leucylamino-butyl]-guanidine
Cc1cc(C)nc(SCC(=O)c2ccc(cc2)[S](N)(=O)=O)n1	E65	4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
CN(C)c1cc(CN2CCOCC2)nc3nc(NCc4ccc(cc4)C(C)(C)C)nn13	E66	(8s)-n~2~-[(4-tert-butylphenyl)methyl]-n~7~,n~7~-dimethyl-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
COc1cc2c(NC3CCN(CC3)Cc4ccccc4)nc(NCCCN(C)C)nc2cc1OCCCCCN	E67	7-[(5-aminopentyl)oxy]-n~4~-(1-benzylpiperidin-4-yl)-n~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine
N[S](=O)(=O)c1ccc(cc1)C(=O)NCC(=O)NCCc2c[nH]cn2	E68	~{n}-[2-[2-(1~{h}-imidazol-4-yl)ethylamino]-2-oxidanylidene-ethyl]-4-sulfamoyl-benzamide
CC(C)C[C@@H](NC(=O)[C@@H](O)CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(N)=O)C(=O)NCCCCNC(N)=N	E69	n~2~-[(3s)-4-({(2r)-1-[(4-carbamimidamidobutyl)amino]-4-methyl-1-oxopentan-2-yl}amino)-3-hydroxy-4-oxobutanoyl]-l-arginyl-l-prolinamide
O[C@@H]1[C@@H]([C@@H]2[C@H](Br)C(=O)c3ccccc3C2=O)C(=O)c4ccccc4C1=O	E6A	(2~{r},3~{r})-2-[(2~{s},3~{s})-3-bromanyl-1,4-bis(oxidanylidene)-2,3-dihydronaphthalen-2-yl]-3-oxidanyl-2,3-dihydronaphthalene-1,4-dione
N[S](=O)(=O)c1ccc(cc1)C(=O)NCCc2c[nH]cn2	E6B	~{n}-[2-(1~{h}-imidazol-4-yl)ethyl]-4-sulfamoyl-benzamide
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)CC(O)=O	E6C	n-[1-hydroxycarboxyethyl-carbonyl]leucylamino-2-methyl-butane
CCOC(=O)C[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C	E6D	ethyl (3s)-3-hydroxy-4-({(2s)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate
COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[C@@H]7CC=CC[C@@H]37	E6E	4-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one
N[C@H]1CCCC[C@@H]1C(O)=O	E6F	(1~{s},2~{s})-2-azanylcyclohexane-1-carboxylic acid
CCOc1nc(N)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	E6G	6-ethyl, guanosine-5'-monophosphate
Cc1cccc(c1)C([SeH])=O	E6H	3-methylbenzoselenoate
CCOC(=O)c1oc(c(Br)c1)[N+]([O-])=O	E6I	ethyl 4-bromanyl-5-nitro-furan-2-carboxylate
COCc1cc2OCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNCc4cccc(c4)C(C)C)c3	E6J	(4s)-4-[(1r)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
OC(=O)CCCCN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O	E6K	5-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)amino]pentanoic acid
COc1ccc(CNc2nc(ncc2C(=O)NCc3ncccn3)N4CCC[C@H]4CO)cc1Cl	E6L	4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2s)-2-(hydroxymethyl)pyrrolidin-1-yl]-n-(pyrimidin-2-ylmethyl)pyrimid ine-5-carboxamide
COCc1cc2NCCCCCCC[C@@H](C)C[C@H](NC(=O)c(c1)c2)[C@H](O)CNCc3cccc(c3)C(C)C	E6M	(10r,12s)-12-[(1r)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ccc6ncc(n6n5)[N+]([O-])=O)C(=O)[C@H]7CCCC[C@H]37	E6N	(4~{a}~{s},8~{a}~{s})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-one
C[C@@H]([C@H](N[S](=O)(=O)c1ccc(Cl)cc1C(N)=O)C2=NNC(=O)O2)c3cccc4CCCc34	E6O	5-chloro-2-(n-((1s,2r)-2-(2,3-dihydro-1h-inden-4-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)sulfamoyl)benzamide
CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCOCCCCNc3cc(cc(Cl)n3)C(=O)N2)c1	E6P	(10s,12s)-17-chloro-12-[(1r)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
O=C1N=Cc2ccc3c([nH]cc3c4ccccc4)c12	E6Q	3-phenyl-1~{h}-pyrrolo[3,4-g]indol-8-one
Cc1c(cn(CCO)c1c2ccccc2C(F)(F)F)C(=O)Nc3ccc(cc3)[S](C)(=O)=O	E6R	1-(2-hydroxyethyl)-4-methyl-n-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CC(C)c1cccc(CNCC(O)(O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1	E6S	(3s,14r,16s)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
Oc1cccc(c1)c2c[nH]c3c2ccc4C=NC(=O)c34	E6T	3-(3-hydroxyphenyl)-1~{h}-pyrrolo[3,4-g]indol-8-one
NC(=N)NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2	E6U	n-[(1s)-1-benzyl-2-(3-guanidinopropylamino)-2-oxo-ethyl]-4-hydroxy-2-oxo-1h-quinoline-6-carboxamide
C[C@@H]1CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N[C@@H](C1)[C@H](O)CN[C@H]2CC(C)(C)Oc3ccc(cc23)C(C)C	E6V	(3s,14r,16s)-16-[(1r)-2-{[(4s)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2h-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
Brc1[nH]c2c(ccc3C=NC(=O)c23)c1c4ccccc4	E6W	2-bromanyl-3-phenyl-1~{h}-pyrrolo[3,4-g]indol-8-one
C[C@@H]1CCCCCCOCC(=O)N(C)[C@@H](C)C(=O)N[C@@H](C1)[C@H](O)CNC2(CC2)c3cccc(c3)C(C)(C)C	E6Y	(5s,8s,10r)-8-[(1r)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione
COc1ccc(cc1C#CC(N)=O)C2=NN(C3CCCCCC3)C(=O)[C@@H]4CC=CC[C@H]24	E6Z	 3-{5-[(4ar,8as)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide
COc1ccc(cc1)[S](=O)(=O)Nc2cccnc2Nc3ccc(O)cc3	E70	n-{2-[(4-hydroxyphenyl)amino]pyridin-3-yl}-4-methoxybenzenesulfonamide
Fc1cccc(c1F)c2cnoc2c3c[nH]c4ncc(cc34)c5ccncc5	E71	3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-(pyridin-4-yl)-1h-pyrrolo[2,3-b]pyridine
COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN	E72	7-[(5-aminopentyl)oxy]-n~4~-[1-(5-aminopentyl)piperidin-4-yl]-n~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine
COc1cc2cc(NCCCCc3cccc(C[C@H](NC2=O)[C@H](O)CNCc4cccc(c4)C(C)C)c3)n1	E74	(4s)-4-[(1r)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one
Cc1onc(c2ccccc2)c1c3ccnc(N[C@@H]4CC[C@@H](O)CC4)n3	E75	trans-4-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino}cyclohexanol
CN(C)C(=O)c1cc2OCCCCOc3cccc(C[C@H](NC(=O)c(c2)c1)[C@@H](O)CO)c3	E77	(4s)-4-[(1r)-1,2-dihydroxyethyl]-n,n-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide
C[C@@H](C1CC1)N2Cc3cc(cc(C)c3C2=O)c4sc(NC(C)=O)nc4C	E78	~{n}-[5-[2-[(1~{s})-1-cyclopropylethyl]-7-methyl-1-oxidanylidene-3~{h}-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
C[C@H](CC(O)=O)N[C@H](O)C(O)=O	E79	(3r)-3-[[(1r)-1,2-bis(oxidanyl)-2-oxidanylidene-ethyl]amino]butanoic acid
C[C@@H]1CCCCCCCOc2cc(cc(c2)C(=O)N(C)C)C(=O)N[C@@H](C1)[C@@H](O)CO	E7A	(10r,12s)-12-[(1r)-1,2-dihydroxyethyl]-n,n,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide
CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)\C(C(O)=O)=C(/C)C(O)=O)C(C)C	E7B	(2z)-2-[(1r)-3-{[(1r,2s,3r,6s,7s,10r)-10-{(2s,3s,6r,8s,9r)-3,9-dimethyl-8-[(3s)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl}-3,7-dihydroxy-2-methoxy-6-methyl-1-(1-methylethyl)-5-oxoundecyl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid
COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)O	E7C	methyl (2r)-3-(4-hydroxyphenyl)-2-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate
CCCCC[C@H](CN(O)CO)C(=O)NCNC(=O)c1oc2c(OC)cccc2c1	E7D	n-({[(2r)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide
NCc1cccc(NC(=O)c2cccc3[nH]c(cc23)C(N)=O)c1	E7E	~{n}4-[3-(aminomethyl)phenyl]-1~{h}-indole-2,4-dicarboxamide
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c(C(=O)CCc3ccc(O)cc3)c2O	E7F	1-[3-[(2s,3r,4r,5s,6r)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,4,6-tris(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
CCN1CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)N	E7G	7-ethyl, guanosine-5'-monophosphate
NC(=O)c1[nH]c2cccc(NC(=O)C34C[C@@H]5C[C@@H](CC(N)(C5)C3)C4)c2c1	E7H	4-[[(5~{s},7~{r})-3-azanyl-1-adamantyl]carbonylamino]-1~{h}-indole-2-carboxamide
[SeH]C(=O)c1ccccc1	E7I	benzoselenoate
OCCCCOC(=O)c1ccc(cc1)C(O)=O	E7J	4-(4-oxidanylbutoxycarbonyl)benzoic acid
Cc1cn(c(C)n1)c2ccc3CCN(Cc3c2)c4sc(Cc5ccc(cc5)n6cccn6)cn4	E7K	7-(2,4-dimethyl-1h-imidazol-1-yl)-2-(5-{[4-(1h-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CC(C)C[C@@H](N)C(=O)SCCNC(C)=O	E7L	s-(2-acetamidoethyl) (2r)-2-azanyl-4-methyl-pentanethioate
Cc1ccc(cc1C#Cc2cnc3cccnn23)C(=O)Nc4ccc(CNCCN5CCOCC5)c(c4)C(F)(F)F	E7M	3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-n-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide
CCC[S](=O)(=O)Nc1cc(ccc1OC)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4	E7N	~{n}-[5-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-2-methoxy-phenyl]propane-1-sulfonamide
OC(=O)c1ccccc1C(=O)Nc2cccc3ccccc23	E7O	2-(naphthalen-1-ylcarbamoyl)benzoic acid
N[C@@H](CC[P](O)(O)=O)C(O)=O	E7P	(2s)-2-amino-4-phosphonobutanoic acid
CCCCCC(=O)N(O)[C@H]1CC(=O)N(C1=O)c2ccc(Cl)cc2	E7Q	~{n}-[(3~{s})-1-(4-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-~{n}-oxidanyl-hexanamide
CCCn1cnc2N(C)C(=O)N(C)C(=O)c12	E7R	1,3-dimethyl-7-propyl-purine-2,6-dione
Cc1cc2[nH]c(CO)nc2cc1C	E7S	(5,6-dimethyl-1h-benzimidazol-2-yl)methanol
CC[C@@H]1C[C@@](O)([C@@H](Nc2cccc3NC(=O)C=Cc23)c4cc(F)c(F)c(O)c14)C(F)(F)F	E7T	5-[[(1s,2r,4r)-4-ethyl-6,7-bis(fluoranyl)-2,5-bis(oxidanyl)-2-(trifluoromethyl)-3,4-dihydro-1h-naphthalen-1-yl]amino]-1h-quinolin-2-one
C[C@H]1CC[C@]2(OC1)O[C@H]3[C@H](O)[C@@H]4[C@H]5CC[C@@H]6C[C@H](O)[C@@H](O)C[C@@]6(C)[C@@H]5CC[C@@]4(C)[C@@H]3[C@@H]2C	E7U	(1s,2r,3r,4r,5's,6s,7s,8s,9r,12r,13r,15s,16s,18r)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-3,15,16-triol
CN(C)C(=O)c1ccc(Cn2c(cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc23)C(O)=O)cc1	E7V	4-bromo-6-[(3,4-dichlorophenyl)sulfanyl]-1-{[4-(dimethylcarbamoyl)phenyl]methyl}-1h-indole-2-carboxylic acid
NCc1cccc(Nc2nc(N[C@H]3CCCC[C@H]3C(O)=O)nc4ccccc24)c1	E7W	(1~{r},2~{s})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCO)CC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]3O	E7X	(2~{s})-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-azaniumyl-butanoate
CCCCC\C=C/C/C=C\C\C=C/C\C=C/CCCC(=O)NCCO	E7Y	(5z,8z,11z,14z)-n-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide
CN1C=C(O)C(=O)C=C1C(O)=O	E7Z	1-methyl-5-oxidanyl-4-oxidanylidene-pyridine-2-carboxylic acid
CCN(c1ccc(C(C)C)c(OCC(C)C)c1)c2ccc(cn2)C(O)=O	E80	6-[ethyl-[3-(2-methylpropoxy)-4-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid
OCc1ccc(OC(=O)c2sc(cc2)[N+]([O-])=O)cc1	E81	[4-(hydroxymethyl)phenyl] 5-nitrothiophene-2-carboxylate
NCc1cccc(c1)c2cccc(c2)C(=O)N[C@H]3CCCc4ccccc34	E82	3-[3-(aminomethyl)phenyl]-~{n}-[(1~{s})-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CC(=O)C(=N\Nc1cccc(c1)[S](=O)(=O)Nc2ccccc2C(O)=O)/C(=O)c3ccccc3	E83	2-[[3-[(2e)-2-[1,3-bis(oxidanylidene)-1-phenyl-butan-2-ylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
O=C(OCCN1CCOCC1)C2(CCCCC2)c3ccccc3	E84	2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate
NCc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1	E85	3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{h}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
Cc1cnc(Nc2ccccc2Cl)nc1c3c[nH]c(c3)C(=O)N[C@H](CO)c4ccccc4	E86	4-{2-[(2-chlorophenyl)amino]-5-methylpyrimidin-4-yl}-n-[(1s)-2-hydroxy-1-phenylethyl]-1h-pyrrole-2-carboxamide
CCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](CO)NC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC	E87	(2r)-3-{[(2r)-2-(decanoylamino)-3-hydroxypropyl]sulfanyl}propane-1,2-diyl ditetradecanoate
CC(C)[C@H](Nc1nc(Nc2cccc(CN)c2)c3ccccc3n1)C(O)=O	E88	(2~{s})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid
COc1ccc(CCc2c3nc[nH]c3cc4C(=O)NC(=Nc24)N)cc1	E89	6-amino-4-[2-(4-methoxyphenyl)ethyl]-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
CC(C)CC(=O)Nc1cccc(c1)c2cccc(CN)c2	E8B	~{n}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide
CC(C)C[C@@H](NC(=O)NCc1ccc(F)cc1F)C(=O)NO	E8C	(2r)-2-[[2,4-bis(fluoranyl)phenyl]methylcarbamoylamino]-4-methyl-n-oxidanyl-pentanamide
Oc1c(F)cc(Nc2ncc3NC(=O)CN(c4ccccc4)c3n2)cc1F	E8D	2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-phenyl-7,8-dihydropteridin-6(5h)-one
CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)C(=O)NCc3ccccc3	E8E	(2~{s})-4-methyl-~{n}-[(2~{s},3~{r})-3-oxidanyl-4-oxidanylidene-1-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-2-[[(~{e})-3-phenylprop-2-enoyl]amino]pentanamide
CC(C)C[C@H](NC(=O)NCc1ccc(C)c(C)c1)C(=O)NO	E8F	(2s)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-n-oxidanyl-pentanamide
CC(C)C[C@H](NC(=O)NCc1cccc(C)c1C)C(=O)NO	E8G	(2s)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-4-methyl-n-oxidanyl-pentanamide
COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CCC4=O)C(=O)[C@@H]5CC=CC[C@H]25	E8H	1-(2-{4-[(4as,8ar)-4-(3,4-dimethoxyphenyl)-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione
Nc1nc2[nH]ccc2c(Oc3ccc(NC(=O)N[C@@H](CCc4ccccc4)C(O)=O)cc3)n1	E8I	(2s)-2-[({4-[(2-amino-7h-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid
CCCCC[C@H](CC(=O)NO)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc3nccnc3OC	E8J	(1r,3s,4s)-2-{(2r)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-n-(3-methoxypyrazin-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
O=C(OCC1CCN(CCN[S](=O)(=O)c2ccccc2)CC1)c3c[nH]c4ccccc34	E8K	[1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 1~{h}-indole-3-carboxylate
CCN(c1ccc(C(C)C)c(OCCOC)c1)c2ccc(cn2)C(O)=O	E8L	6-[ethyl-[3-(2-methoxyethoxy)-4-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid
CN(C)Cc1noc(n1)[C@@H](CCCC2CCCCC2)CC(=O)NO	E8M	(3s)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-n-hydroxyhexanamide
CCC1(C)CCCCC1	E8N	1-ethyl-1-methyl-cyclohexane
CCN(c1ccc(OCC(C)C)c(c1)C(C)C)c2ccc(cn2)C(O)=O	E8O	6-[ethyl-[4-(2-methylpropoxy)-3-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid
CCCCC[C@H](CC(=O)NO)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C(O)=O)c3ccccc3	E8P	(2~{s})-2-[[(1~{r},3~{s},4~{s})-2-[(2~{r})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)CCN)OC(=O)CCCCCCCCCCCCCCC	E8Q	2-azanylethyl-[(2~{s})-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid
CC(C)C[C@@H](NC(=O)NCc1ccc(C)c(C)c1)C(=O)NO	E8R	(2r)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-n-oxidanyl-pentanamide
COc1ccc(cc1)[S](=O)(=O)N(Cc2ccc3OCOc3c2)[C@H](Cc4sccc4)C(=O)NO	E8S	n~2~-[(2h-1,3-benzodioxol-5-yl)methyl]-n-hydroxy-n~2~-[(4-methoxyphenyl)sulfonyl]-3-thiophen-2-yl-d-alaninamide
CC[C@@H]1C[C@@H]2C[C@@H]3[C@H]4C\C=C/C(=O)NCCC[C@@H]5NC(=O)\C(=C(O)\C=C\[C@@H]4C[C@H](O)[C@H]3[C@@H]2[C@H]1C)C5=O	E8T	(1z,3e,5s,7s,8r,9s,10s,11r,13r,15r,16s,18z,25s)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-20,27,28-trione
O[C@H](CCC(O)=O)CC(=O)C(O)=O	E8U	(4r)-4-oxidanyl-2-oxidanylidene-heptanedioic acid
Nc1ncc(cc1c2cc(F)c(O)c(F)c2)c3cc(F)c(O)c(F)c3	E8V	4,4'-(2-aminopyridine-3,5-diyl)bis(2,6-difluorophenol)
CO[P@](C)(=O)OC(C)C	E8W	2-[methoxy(methyl)phosphoryl]oxypropane
CCCCCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1C(O)=O	E8X	(2~{s},3~{s},4~{r},5~{r})-2-hexyl-4,5-bis(oxidanyl)piperidine-3-carboxylic acid
FC(F)(F)c1cccc(Nc2cccc3CN(Cc23)C#N)c1	E8Y	4-[3-(trifluoromethyl)anilino]-1,3-dihydro-2h-isoindole-2-carbonitrile
Cc1ccc(NC(=O)C2=COc3ccccc3C2=O)cc1C	E8Z	~{n}-(3,4-dimethylphenyl)-4-oxidanylidene-chromene-3-carboxamide
N[S](=O)(=O)c1ccc(cc1)C(=O)CSc2ncccn2	E90	4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
OC(=O)c1ccc(cc1)\C=N\N=C2c3ccccc3c4ccccc24	E91	4-[(e)-(9h-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid
Clc1cccc(NC(=O)C2=COc3ccccc3C2=O)c1	E92	~{n}-(3-chlorophenyl)-4-oxidanylidene-chromene-3-carboxamide
CCOC(=O)c1cc2cc(ccc2n1CC3CCCC3)c4ccncc4	E93	ethyl 1-(cyclopentylmethyl)-5-pyridin-4-yl-indole-2-carboxylate
Oc1cccc(Nc2nccc(n2)c3sc(NCCN4CCCCC4)c(C#N)c3c5cccc(Cl)c5)c1	E94	4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3-carbonitrile
Cc1cccc2c(C[C@H](N)C(O)=O)c[nH]c12	E95	7-methyl-l-tryptophan
Oc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4ccc5nc([nH]c5c4)c6ccc(O)cc6	E96	4-{[4-hydroxy-phenyl]-1h-benzimidazole-5-yl}-benzimidazole-2-yl-[4-hydroxy-benzene]
CN(C)CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4ccc5nc([nH]c5c4)c6ccc(OCCCN(C)C)cc6	E97	[3-(4-{2'-[4-(3-dimethylamino-propoxy)-phenyl]-3h,3'h-[5,5']bibenzoimidazolyl-2-yl}-phenoxy)-propyl]-dimethyl-amine
Fc1cccc(NC(=O)C2=COc3ccccc3C2=O)c1	E98	~{n}-(3-fluorophenyl)-4-oxidanylidene-chromene-3-carboxamide
C[C@H]1CC[C@H](C(C)C)[C@@H](C1)OC(=O)C[n+]2c(COc3ccccc3)n(C)c4ccccc24	E9A	1-methyl-3-(2-{[(1r,2r,5s)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-2-(phenoxymethyl)-1h-1,3-benzimidazol-3-ium
[O-][N+](=O)c1sc(cc1)C(=O)Sc2oc(\C=C\c3ccccc3)nn2	E9B	s-[5-[(e)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl] 5-nitrothiophene-2-carbothioate
N[C@@H](CC1=CC(=O)C(=O)C(C1=O)([2H])[2H])C(O)=O	E9C	(2s)-2-azanyl-3-[3,4,6-tris(oxidanylidene)cyclohexen-1-yl]propanoic acid
COC(=O)c1c(CN2CCN(CC2)C(=O)CCCNC(=O)c3ccc(C([O-])=O)c(c3)C4=C5C=CC(C=C5Oc6cc(ccc46)N(C)C)=[N+](C)C)nc(nc1c7ccc(F)cc7Cl)c8ccccn8	E9D	heteroaryldihydropyrimidine tetramethylrodamine
CCO[P@@](C)(=O)OC	E9E	1-[methoxy(methyl)phosphoryl]oxyethane
C[C@@H]1COCCN1c2nc(cc(n2)C3(CC3)[S@](C)(=N)=O)c4ccnc5[nH]ccc45	E9F	4-(6-{1-[(r)-s-methanesulfonimidoyl]cyclopropyl}-2-[(3r)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1h-pyrrolo[2,3-b]pyridine
C[C@H](N(O)C(=O)C(O)=O)c1ccccc1	E9G	{hydroxy[(1s)-1-phenylethyl]amino}(oxo)acetic acid
CCCCCCCCCCCCCCCCO[P](O)(O)=O	E9H	hexadecyl dihydrogen phosphate
COc1ccc(CC(N)=O)cc1OC	E9I	2-(3,4-dimethoxyphenyl)ethanamide
C[C@H](NC(=O)C(O)=O)c1ccccc1	E9J	oxo{[(1s)-1-phenylethyl]amino}acetic acid
OC[C@H]1C[C@H]2N[C@H]2[C@@H](O)[C@@H]1O	E9K	(1~{r},2~{r},3~{r},4~{r},6~{r})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol
C[NH+]1C=CC=C2C(=O)N=C(C=C12)c3ccc(C)cc3	E9L	(1s)-1-methyl-7-(4-methylphenyl)-5-oxo-1,5-dihydro-1,6-naphthyridin-1-ium
CN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	E9M	n-methyl-l-tryptophan
OC(=O)C[C@@H](SCc1ccccc1)C(O)=O	E9N	(2~{r})-2-(phenylmethylsulfanyl)butanedioic acid
CCCCCCCCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1C(O)=O	E9O	(2~{s},3~{s},4~{r},5~{r})-2-nonyl-4,5-bis(oxidanyl)piperidine-3-carboxylic acid
CCc1ccc(Oc2ccccc2)c(O)c1	E9P	5-ethyl-2-phenoxyphenol
Nc1[nH]nc(N2CCCC2)c1C#N	E9Q	5-azanyl-3-pyrrolidin-1-yl-1~{h}-pyrazole-4-carbonitrile
OCc1cc[n+](CCCC[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1O	E9R	(2~{s})-6-[4-(hydroxymethyl)-3-oxidanyl-pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid
OC(=O)\C(O)=C\C(=O)c1cccc(O)c1Br	E9S	(2z)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
OC(=O)c1ccc2cc(ccc2c1)c3ccc(O)c(c3)C45CC6CC(CC(C6)C4)C5	E9T	6-[3-(1-adamantyl)-4-oxidanyl-phenyl]naphthalene-2-carboxylic acid
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O)c1O	E9U	(2~{s})-4-[(2~{r})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-2-[(~{e})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]butanoic acid
CN[C@@H](Cc1[nH]cnc1)C(O)=O	E9V	n-methyl-l-histidine
Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O)c(SCC(=O)NCC#C)nc12	E9W	azanylidene-[[(2~{r},3~{s},4~{r},5~{r})-5-[6-azanyl-8-[2-oxidanylidene-2-(prop-2-ynylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium
CC1(C)N=C(N)N=C(N)N1OCCCN(Cc2ccccc2)c3ccc(Cl)cc3	E9X	1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
COc1ccc2N(CCCc2c1)c3nc(C)nc4onc(C)c34	E9Y	1-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline
COCCOc1ccc(Nc2ncc(Cl)c(NC3CC3)n2)cc1	E9Z	5-chloro-n~4~-cyclopropyl-n~2~-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine
CC1(C)N=C(N)N=C(N)N1OCC(=O)Nc2ccc(Cl)cc2	EA0	2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-n-(4-chlorophenyl)ethanamide
[nH]1cnc2c1ncn3ccnc23	EA1	3h-imidazo[2,1-i]purine
NCCO[P@](O)(=O)O[P](O)(O)=O	EA2	aminoethanolpyrophosphate
N[S](=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Cl	EA3	4-chloranyl-2-cyclohexylsulfanyl-~{n}-(2-hydroxyethyl)-5-sulfamoyl-benzamide
CCOC(=O)CNC(=O)NCc1ccc(N)cc1	EA4	ethyl n-[(4-aminobenzyl)carbamoyl]glycinate
Cc1ncc(CO[P](O)(O)=O)c(CNC[C@@H](N)CCC(O)=O)c1O	EA5	(4s)-4-amino-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid
CC1(C)N=C(N)N=C(N)N1OCCCOc2ccc(F)cc2Cl	EA6	1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
C[C@H]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O	EA7	(7r)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5h)-one
CCCOc1ccc(cc1OC)[C@H]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c24	EA9	(4r)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-propoxy-phenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl	EAA	ethacrynic acid
NCc1cccc(c1)N=Nc2cccc(CC(O)=O)c2	EAB	(3-{(e)-[3-(aminomethyl)phenyl]diazenyl}phenyl)acetic acid
CCOC(=O)CC(C)=O	EAC	ethyl 3-oxobutanoate
CCc1cc(ccn1)C(=O)[C@H]2C=CN(C=C2C(N)=O)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O	EAD	{(2r,3s,4r,5r)-5-[(4s)-3-(aminocarbonyl)-4-(2-ethylisonicotinoyl)pyridin-1(4h)-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl [(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
CCN1/C(Sc2ccc(OC)cc12)=C/C(C)=O	EAE	(1~{z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
CCOc1ccc(cc1)[C@H]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c24	EAF	(4r)-4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCCN	EAG	2-aminoethyl 2-acetamido-2-deoxy-beta-d-glucopyranoside
CCCCC\C=C/C/C=C\C=C\C=C\C[C@@H](O)CCCC(O)=O	EAH	(5s,7e,9e,11z,14z)-5-hydroxyicosa-7,9,11,14-tetraenoic acid
COC(=O)[C@]1(C)CCC(=O)[C@H](C1)C(=O)OCc2ccccc2	EAI	~{o}1-methyl ~{o}3-(phenylmethyl) (1~{r},3~{s})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
COc1ccccc1c2cccc(c2)C(O)=O	EAJ	3-(2-methoxyphenyl)benzoic acid
C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O	EAL	1-((2s)-2-{[(1s)-1-carboxy-3-phenylpropyl]amino}propanoyl)-l-proline
CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14	EAM	2-[(4s)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-n-ethylacetamide
CC1=CN([C@H]2C[C@@]3(O)C[C@@H]4C[C@]4(O[P](O)(O)=O)[C@H]3O2)C(=O)NC1=O	EAN	[(1~{s},2~{r},4~{r},6~{s},8~{r})-8-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate
CC(=O)C(=Cc1cc(O)c(O)c(c1)[N+]([O-])=O)C(C)=O	EAO	3-(3,4-dihydroxy-5-nitrobenzylidene)pentane-2,4-dione
N/C=C/O[P](O)(O)=O	EAP	2-amino-vinyl-phosphate
CC(C)(C)c1ccc(cn1)C(=O)Nc2cn3cc(ccc3n2)c4c[nH]nc4	EAQ	6-~{tert}-butyl-~{n}-[6-(1~{h}-pyrazol-4-yl)-1~{h}-imidazo[1,2-a]pyridin-2-yl]pyridine-3-carboxamide
CCOC(=O)CN1C(=CC(=O)n2cc(nc12)c3ccc(Cl)cc3)C	EAR	ethyl 2-[2-(4-chlorophenyl)-7-methyl-5-oxidanylidene-imidazo[1,2-a]pyrimidin-8-yl]ethanoate
N[C@@H](Cc1c[nH]c2ccc(Cl)cc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45	EAS	5-chloro-n-{1-[(5-chloro-1h-indol-3-yl)methyl]piperidin-4-yl}-l-tryptophanamide
C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2[nH]c3ccccc3n2	EAT	(2s,3s,4r,5s)-2-(1h-benzimidazol-2-yl)-5-methylpyrrolidine-3,4-diol
NC(=N)NC(=O)c1nc(c2occc2)c(nc1N)N3CCCCCC3	EAU	3-azanyl-5-(azepan-1-yl)-n-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide
Cc1ccc2c(C[C@H](N)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45)c[nH]c2c1	EAV	n-{1-[(5-chloro-1h-indol-3-yl)methyl]piperidin-4-yl}-6-methyl-l-tryptophanamide
Brc1ccccc1N[S](=O)(=O)N2CCCC2	EAW	n-(2-bromophenyl)pyrrolidine-1-sulfonamide
OC[C@@H](O)[C@@H](O)C(O)=O	EAX	(2r,3r)-2,3,4-trihydroxybutanoic acid
O[C@@H]1OC=CC=C(C(O)=O)C1=N	EAY	(2r,3e)-2-hydroxy-3-imino-2,3-dihydrooxepine-4-carboxylic acid
CC(C)C[C@H](N)COc1cncc(c1)c2ccc3n[nH]c(C)c3c2	EAZ	(2~{s})-4-methyl-1-[5-(3-methyl-2~{h}-indazol-5-yl)pyridin-3-yl]oxy-pentan-2-amine
CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)Nc4ccc(F)cc4	EB0	1-ethyl-n-(4-fluorophenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CCC(O)(CC)/C=C/C=C/[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C	EB1	seocalcitol
CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)NC4CCCCCC4	EB2	n-cycloheptyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)NC4CCCCC4	EB3	n-cyclohexyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O)c1O	EB4	n,n',n''-[(3s,7s,11s)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(2,3-dihydroxybenzamide)
CCN[S](=O)(=O)c1ccc2N(CC)C(=O)c3cccc1c23	EB5	n,1-diethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
COC(=O)[C@H](Cc1ccc(OC(=O)C#Cc2ccc(OC)cc2O)cc1)Nc3ccccc3C(=O)c4ccccc4	EB6	methyl (2~{s})-3-[4-[3-(4-methoxy-2-oxidanyl-phenyl)prop-2-ynoyloxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoate
CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4ccc(F)cc4Cl)ccc1c23	EB7	2-chloro-n-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-4-fluorobenzenesulfonamide
CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4ccccc4C(=O)OC)ccc1c23	EB8	methyl 2-[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfamoyl]benzoate
CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4ccccc4)ccc1c23	EB9	n-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)benzenesulfonamide
Cc1ccc2C(=O)NC(=Nc2c1C)CSc3ncccn3	EBB	7,8-dimethyl-2-(pyrimidin-2-ylsulfanylmethyl)-3~{h}-quinazolin-4-one
ICC(=O)NCCNC(=O)CI	EBC	n,n'-ethane-1,2-diylbis(2-iodoacetamide)
Cc1cnc(Nc2ccc(CC#N)cc2)nc1Nc3cc([nH]n3)C4CC4	EBD	[4-({4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl}amino)phenyl]acetonitrile
Cc1ncc(cn1)c2ccc(cc2)[C@H](C(=O)NO)c3ccccc3F	EBE	(2~{s})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~{n}-oxidanyl-ethanamide
COc1ccc2C=CC(=O)Oc2c1	EBF	7-methoxychromen-2-one
OC[C@H]1O[C@H](OCC[C@H]2CO2)[C@H](O)[C@@H](O)[C@@H]1O	EBG	2-[(2s)-oxiran-2-yl]ethyl alpha-d-glucopyranoside
C[C@H](O)CBr	EBH	(2s)-1-bromopropan-2-ol
C[C@]1(CCCN1c2nn3cccc3c(Nc4[nH]nc(c4)C5CC5)n2)C(=O)Nc6ccc(F)nc6	EBI	1-{4-[(3-cyclopropyl-1h-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-n-(6-fluoropyridin-3-yl)-2-methyl-l-proli namide
Sc1[nH]nnc1	EBJ	1h-1,2,3-triazole-5-thiol
CN1CCN(CC1)c2cc(ccn2)c3cc(Cl)c(c(Cl)c3)[S](=O)(=O)Nc4c(C)nn(C)c4C	EBK	2,6-bis(chloranyl)-4-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-~{n}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
C[C@H]1C[C@@H](O)CN(C1)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)C5=C(N[C@@H](C6CC6)C(F)(F)CO5)c4c3)n2	EBL	(2~{s})-10-[[5-chloranyl-2-[(3~{s},5~{r})-3-methyl-5-oxidanyl-piperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{h}-[1,4]oxazepino[2,3-c]quinolin-6-one
CC(C)NC(=O)c1ccccc1I	EBM	2-iodo-n-(1-methylethyl)benzamide
NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC[C@H]2CC[C@@H](CC2)NC(N)=N	EBN	(s)-6-amino-n-((s)-6-amino-1-(((1r,4s)-4-guanidinocyclohexyl)methylamino)-1-oxohexan-2-yl)-2-(2-(3,4-dichlorophenyl)acetamido)hexanamide
Cc1ncc(C[P](O)(O)=O)c(C=N[C@@H](CCSCC[C@H](N)C(O)=O)C(O)=O)c1O	EBO	(2~{s})-2-azanyl-4-[(3~{s})-3-[(~{e})-[2-methyl-3-oxidanyl-5-(phosphonomethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-4-oxidanylidene-butyl]sulfanyl-butanoic acid
CCO[P](=O)(Cc1ccc(C)cc1)OCC	EBP	diethyl 4-methylbenzylphosphonate
C[C@H](O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	EBQ	(3s)-3-hydroxybutyl alpha-d-glucopyranoside
CC1=C(O)\C(=C/N=CCc2ccc(O)cc2)C(=CN1)CO[P](O)(O)=O	EBR	[(4z)-4-[[(z)-2-(4-hydroxyphenyl)ethylideneamino]methylidene]-6-methyl-5-oxidanyl-1h-pyridin-3-yl]methyl dihydrogen phosphate
CCN1\C(Sc2cc(ccc12)[S](O)(=O)=O)=N/N=C/3Sc4cc(ccc4N/3CC)[S](O)(=O)=O	EBS	3-ethyl-2-[(2z)-2-(3-ethyl-6-sulfo-1,3-benzothiazol-2(3h)-ylidene)hydrazino]-6-sulfo-3h-1,3-benzothiazol-1-ium
CC(C)C[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(O)=O	EBT	n-[(2r,3r)-3-amino-2-hydroxy-4-phenylbutanoyl]-l-leucine
N[C@@H](Cc1ccccc1)C(=O)N[C@H]2Cc3cn(CCCC[C@]4(CCCN4C(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(O)=O)c7ccccc37	EBU	pepide inhibtor
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N3C[C@@H]4CN(C[C@@H]4C3)Cc5c[nH]c6ccc(Cl)cc56	EBV	(2s)-2-amino-1-[(3ar,6as)-5-[(5-chloro-1h-indol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1h)-yl]-3-(1h-indol-3-yl)propan-1-one
C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1	EBW	4-(5-{4-[dimethyl(prop-2-enyl)ammonio]phenyl}-3-oxopentyl)-n,n-dimethyl-n-prop-2-enylbenzenaminium
CC[C@@H](NC1=C(Nc2ccnc(c2O)C(=O)N(C)C)C(=O)C1=O)c3occ(c3)C(C)C	EBX	4-[[3,4-bis(oxidanylidene)-2-[[(1~{r})-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-~{n},~{n}-dimethyl-3-oxidanyl-pyridine-2-carboxamide
Cc1ccc2[nH]cc(C[C@H](N)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45)c2c1	EBY	n-{1-[(5-chloro-1h-indol-3-yl)methyl]piperidin-4-yl}-5-methyl-l-tryptophanamide
COc1cc2CCN3C[C@H](CC(C)C)C(=O)C[C@H]3c2cc1OC	EBZ	(3s,5r,11bs)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2h-pyrido[2,1-a]isoquinolin-2-one
Oc1c(Cl)cc(c2cccnc12)[N+]([O-])=O	EC0	7-chloranyl-5-nitro-quinolin-8-ol
OC(=O)[C@@H]1[C@H](SC2=C(C3CC3)C(=CC(=O)N12)Cc4cccc5ccccc45)c6ccccc6	EC2	(2r,3r)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-2,3-dihydro-5h-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
Oc1c(CN2CCCC2=O)cc(Cl)c3cccnc13	EC3	1-[(5-chloranyl-8-oxidanyl-quinolin-7-yl)methyl]pyrrolidin-2-one
N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45	EC4	6-chloro-n-{1-[(5-chloro-1h-indol-3-yl)methyl]piperidin-4-yl}-l-tryptophanamide
OSC1=C(C2CC2)C(=CC(=O)N1[C@H](Cc3ccccc3)C(O)=O)Cc4cccc5ccccc45	EC5	(2r)-2-[5-cyclopropyl-6-(hydroxysulfanyl)-4-(naphthalen-1-ylmethyl)-2-oxopyridin-1(2h)-yl]-3-phenylpropanoic acid
CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CC	EC6	n-hexanoyl-l-valyl-n~1~-[(4s,5s,6r)-5-hydroxy-2,6-dimethyloctan-4-yl]-n~5~,n~5~-dimethyl-l-glutamamide
CNC(C)C(=O)N(CC1CC1)CC(C)(C)C2CCN(C)CC2	EC7	(s)-n-(cyclopropylmethyl)-n~2~-methyl-n-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide
Oc1ccccc1C(=O)NN2C(=O)C(=O)Nc3cc(c(F)cc23)C(F)(F)F	EC8	n-(7-fluoro-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2h)-yl)-2-hydroxybenzamide
CC(=O)Nc1cc(Nc2ccccn2)c3cccc(O)c3n1	EC9	n-[8-oxidanyl-4-(pyridin-2-ylamino)quinolin-2-yl]ethanamide
Oc1cccc(C(=O)NCc2cc(CNC(=O)c3cccc(O)c3O)cc(CNC(=O)c4cccc(O)c4O)c2)c1O	ECA	n,n',n''-[benzene-1,3,5-triyltris(methylene)]tris(2,3-dihydroxybenzamide)
CCCCC\C=C/C/C=C\C\C=C/C\C=C/CCCC(=O)OC(CO)CO	ECB	1,3-dihydroxypropan-2-yl (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoate
N[C@H](CO)CCC(N)=O	ECC	(4s)-4-amino-5-hydroxypentanamide
OC(=O)CC[C@@H]1CNC(=[NH2+])N1	ECD	(4r)-4-(2-carboxyethyl)imidazolidin-2-iminium
O=C1CCCCCO1	ECE	caprolactone
Nc1cc(n2ccnc2)c3cc(F)cc(O)c3n1	ECF	2-azanyl-6-fluoranyl-4-imidazol-1-yl-quinolin-8-ol
COC(=O)[C@H]1[C@@H](O)C[C@@H]2CC[C@H]1N2C	ECG	3-hydroxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C	ECH	beta,beta-caroten-4-one
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O[P@](S)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O[P](O)(S)=O)n5cnc6c(N)ncnc56)[C@H]3O	ECI	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-2-[[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphinic acid
Nc1ncnc2n(cnc12)[C@@H]3OC(=C(O[P](O)(=O)O[P](O)(O)=O)C3=O)CO[P](O)(=O)O[P](O)(O)=O	ECJ	(5r)-5-(6-amino-9h-purin-9-yl)-2-({[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-4-oxo-4,5-dihydrofuran-3-yl trihydrogen diphosphate
CC(C)CCC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ECK	(3~{s},8~{s},9~{s},10~{r},13~{r},14~{s},17~{r})-17-[(6~{r})-2,10-dimethyl-2-oxidanyl-undecan-6-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{h}-cyclopenta[a]phenanthren-3-ol
Clc1ccc(CO[C@@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1	ECL	1-[(2r)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1h-imidazole
Cn1cc(C(O)=O)c2cccc(N3CCCn4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)nn(C)c7C)c12	ECM	7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1h-pyrazol-4-yl)-4,5-dihydro-1h-[1,4]diazepino[1,2-a]indol-2(3h)-yl}-1-methyl-1h-indole-3-carboxylic acid
Clc1ccc(CO[C@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1	ECN	1-[(2s)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1h-imidazole
C[C@]12CC[C@H]3[C@@H](CC(=N\OCC(O)=O)/c4cc(O)ccc34)[C@@H]1CC[C@@H]2O	ECO	estradiol-6 carboxyl-methyl-oxime
C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/CO[P](O)(=O)O[P](O)(O)=O	ECP	(2e)-3-methyl-5-[(1r,4ar,8ar)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
C[C@@H](O)[C@@H](N)C[C@@H]1CCNC1=O	ECQ	(3s)-3-[(2s)-2-amino-3-hydroxybutyl]pyrrolidin-2-one
Nc1cc(n2ccnc2)c3c(F)ccc(O)c3n1	ECR	2-azanyl-5-fluoranyl-4-imidazol-1-yl-quinolin-8-ol
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CC[C@@H]2O	ECS	2,3,17beta-trihydroxy-1,3,5(10)-estratriene
COc1cc2c(CCN[C@]23CS[C@H]4[C@H]5[C@@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](O)N5[C@@H](COC3=O)c8c9OCOc9c(C)c(OC(C)=O)c48)cc1O	ECT	ecteinascidin 743
Nc1cc(n2ccnc2)c3ccc(Br)c(O)c3n1	ECU	2-azanyl-7-bromanyl-4-imidazol-1-yl-quinolin-8-ol
CNC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3	ECV	2-[(3~{s})-7-fluoranyl-4-[(3-oxidanylidene-4~{h}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{n}-methyl-ethanamide
CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2oc(c(Br)c2)[N+]([O-])=O	ECW	[2-[tert-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-5-nitro-furan-2-carboxylate
CCSC[C@H](N)C(O)=O	ECX	s-ethyl-l-cysteine
Cn1nc(C)c(c1C)c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c5n(CCCN(Cc6cccc(c6)C(O)=O)C5=O)c23	ECY	3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1h-pyrazol-4-yl)-4,5-dihydro-1h-[1,4]diazepino[1,2-a]indol-2(3h)-yl}methyl)benzoic acid
COc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F	ECZ	8-methoxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-4-one
FC(F)(F)c1ccccc1Nc2cccc3CN(Cc23)C#N	ED0	4-[2-(trifluoromethyl)anilino]-1,3-dihydro-2h-isoindole-2-carbonitrile
Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3c4cccc(CCC(O)=O)c4)c5ccc(cc5)C#N	ED1	3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}(2-{(4-cyanophenyl)[(1-methyl-1h-imidazol-5-yl)methyl]amino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid
Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4	ED2	n-benzyl-n-(2-{(4-cyanophenyl)[(1-methyl-1h-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1h-imidazole-4-sulfonamide
Cn1nc(C)c(c1O)C(=O)c2ccc3N(C)C(=O)N(C(=O)c3c2C)c4ccccc4Cl	ED3	3-(2-chlorophenyl)-6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-quinazoline-2,4-dione
Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C	ED4	tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1h-imidazol-5-yl)methyl]amino}ethyl)[(1-methyl-1h-imidazol-4-yl)sulfonyl]amino}methyl)piperidine-1-carboxylate
Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N	ED5	tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1h-imidazol-5-yl)methyl]amino}ethyl)[(2-methylphenyl)sulfonyl]amino}methyl)piperidine-1-carboxylate
C[C@@H]1O[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O	ED6	6-deoxy-1-o-phosphono-beta-l-galactopyranose
Cn1cncc1CN(CCN(Cc2ccccc2)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N	ED7	n-benzyl-n-(2-{(4-cyanophenyl)[(1-methyl-1h-imidazol-5-yl)methyl]amino}ethyl)-2-methylbenzenesulfonamide
CN1CCC(CC1)Oc2ccc3ncn(c4sc(C(N)=O)c(OCc5ccccc5C(F)(F)F)c4)c3c2	ED8	5-{6-[(1-methylpiperidin-4-yl)oxy]-1h-benzimidazol-1-yl}-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carboxamide
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C3\C[C@@H](O)[C@@H](OCCCO)[C@H](O)C3=C	ED9	(1r,2r,3r,5z,7e,14beta,17alpha)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c4nccn4cnc23	EDA	3-[2-deoxy-ribofuranosyl]-3h-1,3,4,5a,8-pentaaza-as-indacene-5'-monophosphate
NC(=O)Cc1cccc(c1)N2NC(=CC2=NC(=O)Nc3cccc(Cl)c3Cl)c4sccc4	EDB	2-{3-[(5e)-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-3-thiophen-2-yl-2,5-dihydro-1h-pyrazol-1-yl]phenyl}acetamide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=Cc3nccn3C2=O	EDC	n3,n4-etheno-2'-deoxycytidine-5'-monophosphate
CC(C)(C)C1=CC(=NC(=O)Nc2cccc(Cl)c2Cl)N(N1)c3cccc(CC(N)=O)c3	EDD	2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-dihydro-1h-pyrazol-1-yl)phenyl]acetamide
NC[C@H](NC(=O)[C@@H](O)CNC(=O)C[C@H](N)c1ccc(O)cc1)C(=O)N[C@H](CCC[C@H](N)[C@H](O)CC(=O)NCC(=O)NCCCNCCCCC(N)=N)C(O)=O	EDE	edeine b
CC(C)N1[C@H](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4ccccc4)cc12	EDF	(3~{r})-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3~{h}-quinoxalin-2-one
OC[C@@H]1NC[C@H](O)[C@H]1O	EDG	1,4-dideoxy-1,4-imino-l-arabinitol
CCCN1C(Nc2ccccc12)=NC(=O)c3cccc(c3)C(N)=O	EDH	n~1~-(1-propyl-1,3-dihydro-2h-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)N(CCI)C=Nc23	EDI	2'-deoxy-1-(2-iodoethyl)inosine
CNC(=O)c1ccccc1Oc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2Br	EDJ	2-({5-bromo-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}oxy)-n-methylbenzene-1-carboximidic acid
CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3ccccc3)C(O)=O)cc1)c4ccccn4	EDK	(2~{s})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid
CN(C)c1cc(C=C)nc(n1)[S](C)(=O)=O	EDM	6-ethenyl-n,n-dimethyl-2-(methylsulfonyl)pyrimidin-4-amine
NCCN	EDN	ethane-1,2-diamine
OCCO	EDO	1,2-ethanediol
CCC[C@@H](C)C1(CC)C(=O)NC(=S)NC1=O	EDP	5-ethyl-5-[(2r)-pentan-2-yl]-2-thioxodihydropyrimidine-4,6(1h,5h)-dione
CC[N+](C)(C)c1cccc(O)c1	EDR	edrophonium ion
CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(=CC[C@H]3N)CNCCO)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN	EDS	(2s)-4-amino-n-[(1r,2s,3s,4r,5s)-5-amino-4-{[(2s,3r)-3-amino-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2h-pyran-2-y l]oxy}-2-{[3-deoxy-4-c-methyl-3-(methylamino)-beta-l-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O	EDT	{[-(bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino}-acetic acid
OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C#C)C(=O)NC2=O	EDU	2'-deoxy-5-ethynyluridine
C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N2C=C(C#C)C(=O)NC2=O	EDV	1-(2-deoxy-2-methyl-beta-d-arabinofuranosyl)-5-ethynylpyrimidine-2,4(1h,3h)-dione
NC(=N)NCCCC[C@H](NC(=O)OCc1ccccc1)C(O)=O	EDX	(2~{s})-6-carbamimidamido-2-(phenylmethoxycarbonylamino)hexanoic acid
OCCc1ccccc1NC(=O)Nc2snnc2	EDZ	1-[2-(2-hydroxyethyl)phenyl]-3-(1,2,3-thiadiazol-5-yl)urea
CCC[C@@H](N)C(O)=O	EE0	(2~{r})-2-azanylpentanoic acid
NC(=O)C1=CN(C=C[C@H]1[C@H](CC(O)=O)C(=O)C(O)=O)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	EE1	(3~{s})-3-[(4~{s})-3-aminocarbonyl-1-[(2~{r},3~{r},4~{s},5~{r})-5-[[[[(2~{r},3~{r},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4~{h}-pyridin-4-yl]-2-oxidanylidene-pentanedioic acid
O[C@H]1Cc2ccccc2\C1=C/c3ccc4O[C@H](CCC(O)=O)COc4c3C(O)=O	EE2	(2r)-2-(3-hydroxy-3-oxopropyl)-6-[(e)-[(2s)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
N[C@@H](CCCCNC(=O)c1ocnc1)C(O)=O	EE3	(2~{s})-2-azanyl-6-(1,3-oxazol-5-ylcarbonylamino)hexanoic acid
CCCOc1ccc(OC)c(F)c1C(=O)c2ccc(cc2)C(=O)N[C@@H]3CNC[C@H]3NC(=O)c4ccc5[nH]ncc5c4	EE4	n-[(3r,4r)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1-carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1h-indazole-5-carboxamide
CC#Cc1ccc2C(=O)NC(=Nc2c1C)CSc3ccc(cc3)C(O)=O	EE5	4-[(8-methyl-4-oxidanylidene-7-prop-1-ynyl-3~{h}-quinazolin-2-yl)methylsulfanyl]benzoic acid
CC(C)=CCc1cc(ccc1O)\C=C/2OC(=O)C(=C/2O)c3ccc(O)c(CC=C(C)C)c3	EE6	3-[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]-5-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methylidene]-4-oxidanyl-furan-2-one
Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(CCN6CCN(CC6)C(=O)CF)c(cc15)C#N	EE7	1-{2-[4-(fluoroacetyl)piperazin-1-yl]ethyl}-4-methyl-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1h-indole-2-carbonitrile
CCOc1ccc(NC(C)=O)cc1Cl	EE8	~{n}-(3-chloranyl-4-ethoxy-phenyl)ethanamide
CC(C)N1[C@H](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4cncc5ccccc45)cc12	EE9	(3~{r})-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3~{h}-quinoxalin-2-one
NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3	EEA	n-{3-[3-(3'-chlorobiphenyl-4-yl)isoxazol-5-yl]propanoyl}-l-alpha-glutamyl-l-alpha-glutamyl-amide
CC[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(O)=O	EEB	uridine-diphosphate-3(n-acetylglucosaminyl)butyric acid
NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1onc(c1)c2ccccc2	EEC	n-[3-(3-phenylisoxazol-5-yl)propanoyl]-l-alpha-glutamyl-l-alpha-glutamyl-amide
COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]13	EED	(9beta,11alpha,13alpha,14beta,17alpha)-11-(methoxymethyl)estra-1(10),2,4-triene-3,17-diol
CCOC(C)=O	EEE	ethyl acetate
NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccccc2	EEF	n-(3-biphenyl-4-ylpropanoyl)-l-alpha-glutamyl-l-alpha-glutamyl-amide
NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3	EEG	n-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-l-alpha-glutamyl-l-alpha-glutamyl-amide
CNC(=O)CN1CCN([C@@H](Cc2ccccc2)C1=O)C(=O)C[C@@H]3CC[C@@H](CC3)NC(=O)Cc4sc5ccccc5c4C	EEH	n-[4-[2-[(2s)-4-[2-(methylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-2-(phenylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]cyclohexyl]-2-(3-methyl-1-benzothiophen-2-yl)ethanamide
Cn1cc(nc1SCc2cn3c(C)cc(C)nc3n2)c4ccccc4	EEI	5,7-dimethyl-2-[(1-methyl-4-phenyl-imidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
COC(=O)Nc1ccc(cc1)c2cc(nnc2Cl)[C@H](C[C@H]3CCCN(C3)C(C)=O)NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5	EEJ	methyl (4-{6-[(1s)-2-[(3r)-1-acetylpiperidin-3-yl]-1-({(2e)-3-[5-chloro-2-(1h-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate
ONC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1	EEK	~{n}-(3,4-dichlorophenyl)-~{n}'-oxidanyl-propanediamide
OC(=O)[C@H]1CCCN1C(=O)C(CS)CS	EEL	(2r)-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
C[Se@@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	EEM	[(3s)-3-amino-4-hydroxy-4-oxo-butyl]-[[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl]-methyl-selanium
OC[C@H]1O[C@H](O)[C@H](NC(=O)C(F)F)[C@@H](O)[C@H]1O	EEN	2-deoxy-2-[(difluoroacetyl)amino]-alpha-d-galactopyranose
C[C@H](CS)C(=O)N1CCCCC[C@@H]1C(O)=O	EEO	(2r)-1-[(2s)-2-methyl-3-sulfanyl-propanoyl]azepane-2-carboxylic acid
C[C@](O)(CO)C[C@H](N)C(O)=O	EEP	(2s,4r)-2-amino-4,5-dihydroxy-4-methylpentanoic acid
OC[C@H]1O[C@H](O)[C@H](NC(=O)CF)[C@@H](O)[C@H]1O	EEQ	2-deoxy-2-[(fluoroacetyl)amino]-alpha-d-galactopyranose
C[C@H](CS)C(=O)N1CCCC[C@@H]1C(O)=O	EER	(2r)-1-[(2s)-2-methyl-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid
Oc1ccc(cc1)n2nc3ccc(O)cc3c2Cl	EES	3-chloro-2-(4-hydroxyphenyl)-2h-indazol-5-ol
CCCCC[C@@H](O)[C@H](O)C\C=C/C/C=C\C\C=C/CCCC(O)=O	EET	(5~{z},11~{z},14~{r},15~{r})-14,15-bis(oxidanyl)icosa-5,8,11-trienoic acid
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc5cc(CN(CC(O)=O)CC(O)=O)nc(CN(CC(O)=O)CC(O)=O)c5	EEU	estradiol-pyridinium tetraacetic acid
Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(C[C@@H]6CNC(=O)CO6)c(cc15)C#N	EEV	4-methyl-1-{[(2s)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1h-indole-2-carbonitrile
CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)[P](O)(=O)OC	EEW	[(3~{r},4~{r},5~{s})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-methoxy-phosphinic acid
C[C@H](CS)C(=O)N1CCc2ccccc2[C@@H]1C(O)=O	EEX	(1r)-2-[(2s)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1h-isoquinoline-1-carboxylic acid
[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccncc2	EEY	2-chloro-5-nitro-n-(pyridin-4-yl)benzamide
CC[S](=O)(=O)c1ccc(CC(=O)Nc2cnc(O[C@@H](C)c3ccccc3)c(Cl)c2)cc1	EEZ	~{n}-[5-chloranyl-6-[(1~{s})-1-phenylethoxy]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)ethanamide
C[C@H](CS)C(=O)N1CCC(CC1)C(O)=O	EF0	1-[(2s)-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxylic acid
CC(C)[C@H](NC(=O)CCc1ccccc1)[P](O)(=O)C[C@@H](CCCCCN)C(O)=O	EF1	(2s)-7-amino-2-{[(r)-hydroxy{(1r)-2-methyl-1-[(3-phenylpropanoyl)amino]propyl}phosphoryl]methyl}heptanoic acid
O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1	EF2	s-thalidomide
CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cc4n(C)cnc4c(C=N)n3)CC1	EF3	(e)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}-1h-imidazo[4,5-c]pyridin-4-yl)methanimine
CC[C@@H]/1CC[C@@H]2O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@@H](C)[C@H](OC(=O)/C=C/[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@H](C)C\C=C\C=C/1)[C@@H]2C	EF4	oligomycin c
CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3)c(n2)c4ccccc4)cc1	EF5	2-(4-ethylsulfonylphenyl)-~{n}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide
N[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc3c(Cl)c[nH]c23	EF6	n~1~-(3-chloro-1h-indol-7-yl)benzene-1,4-disulfonamide
CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)[P](O)(=O)OCCCCCCN=[N+]=N	EF8	6-[[(3~{r},4~{r},5~{s})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-oxidanyl-phosphoryl]oxyhexylimino-azanylidene-azanium
C[C@H](CS)C(=O)N1CCC[C@@H](C1)C(O)=O	EF9	(3s)-1-[(2s)-2-methyl-3-sulfanyl-propanoyl]piperidine-3-carboxylic acid
Nc1nc(nc2n(cnc12)[C@@H]3O[C@H](CF)[C@@H](O)[C@H]3O)C#C	EFA	5'-deoxy-2-ethynyl-5'-fluoroadenosine
CC[C@@H]/1CC[C@@H]2O[C@@]3(O[C@@H](C[C@@H](C)O)[C@@H](C)CC3=O)[C@@H](C)[C@H](OC(=O)/C=C/[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@](C)(O)[C@@H](O)[C@H](C)C\C=C\C=C/1)[C@@H]2C	EFB	oligomycin b
N[C@@H](CSSCCF)C(O)=O	EFC	s,s-(2-fluoroethyl)thiocysteine
Cc1ccc(NC(=O)[C@H]2CCCN([C@H]2c3ccc(NC4CCCC4)cc3)C(=O)c5c(C)cccc5F)cc1C(F)(F)F	EFD	avacopan
CN1|2[C@@H]3CS[C@H]1[C@@H]4CSC5=[N@@+]4[Fe]|2(OC3=O)Oc6ccccc56	EFE	enantio-pyochelin fe(iii)
C[C@H](CS)C(=O)N1CCC(CC1)C(N)=O	EFF	1-[(2s)-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxamide
O[C@H]1[C@H](F)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)Nc4nccn4c23	EFG	1-(2-deoxy-2-fluoro-5-o-phosphono-beta-d-arabinofuranosyl)-1h-imidazo[2,1-b]purin-4(5h)-one
Fc1cccc(c1)[C@@H]2[C@H](N(C3CCN(CC3)C(=O)n4nnc5ccccc45)C2=O)c6ccc7OCOc7c6	EFH	(3~{r},4~{s})-4-(1,3-benzodioxol-5-yl)-1-[1-(benzotriazol-1-ylcarbonyl)piperidin-4-yl]-3-(3-fluorophenyl)azetidin-2-one
FC(F)(F)c1cccc(N[C@@H]2CCC[C@@H]3CN(C[C@H]23)C#N)c1	EFI	(3ar,4r,7as)-4-[3-(trifluoromethyl)anilino]octahydro-2h-isoindole-2-carbonitrile
Cc1cc(C)n2c(Br)c(CSc3[nH]c4ccccc4n3)nc2n1	EFJ	2-(1~{h}-benzimidazol-2-ylsulfanylmethyl)-3-bromanyl-5,7-dimethyl-imidazo[1,2-a]pyrimidine
O[Mo]=O	EFK	oxidanyl(oxidanylidene)molybdenum
COc1ccc(Br)cc1[S](=O)(=O)Nc2ccc3NC(=O)C(C)(C)Oc3c2	EFL	5-bromo-n-(2,2-dimethyl-3-oxo-3,4-dihydro-2h-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide
COc1cc2NC(=O)C(C)(C)Oc2cc1N[S](=O)(=O)c3cc(Br)ccc3OC	EFM	5-bromo-2-methoxy-n-(6-methoxy-2,2-dimethyl-3-oxo-3,4-dihydro-2h-1,4-benzoxazin-7-yl)benzene-1-sulfonamide
COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3OC(C)(C)C(=O)Nc3cc2O	EFN	5-bromo-n-(6-hydroxy-2,2-dimethyl-3-oxo-3,4-dihydro-2h-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide
CC[C@@H]/1CC[C@@H]2O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@@H](C)[C@H](OC(=O)/C=C/[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@](C)(O)[C@@H](O)[C@H](C)C\C=C\C=C/1)[C@@H]2C	EFO	oligomycin a
COc1ccc(CC(=O)Nc2cn(cn2)[C@@H]3C[C@@H](C3)NC(C)=O)cc1	EFP	n-{1-[cis-3-(acetylamino)cyclobutyl]-1h-imidazol-4-yl}-2-(4-methoxyphenyl)acetamide
COc1ccc(CC(=O)Nc2cn(cn2)[C@H]3C[C@@H](O)C3)cc1	EFQ	n-[1-(cis-3-hydroxycyclobutyl)-1h-imidazol-4-yl]-2-(4-methoxyphenyl)acetamide
C[C@H](CS)C(=O)N1CCC(CC1)CC(N)=O	EFR	2-[1-[(2s)-2-methyl-3-sulfanyl-propanoyl]piperidin-4-yl]ethanamide
CCO[P](O)(O)=O	EFS	ethyl dihydrogen phosphate
Oc1ccc2c([nH]nc2[C@@H](CC3CCCCC3)C#N)c1	EFT	(2r)-3-cyclohexyl-2-(6-hydroxy-1h-indazol-3-yl)propanenitrile
CN(Cc1ccccc1)C(=O)c2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O	EFU	n-benzyl-6-hydroxy-n-methyl-3-(3-methylbenzyl)-1h-indazole-5-carboxamide
COc1cc(cnc1OC)c2ccc3C(=O)N(Cc3n2)c4cnn(CC#N)c4	EFV	{4-[2-(5,6-dimethoxypyridin-3-yl)-5-oxo-5,7-dihydro-6h-pyrrolo[3,4-b]pyridin-6-yl]-1h-pyrazol-1-yl}acetonitrile
NC(=O)c1ccc(N[C@@H]2CC[C@@H](O)C2)nc1	EFW	6-{[(1r,3r)-3-hydroxycyclopentyl]amino}pyridine-3-carboxamide
COC(=O)c1cccc(c1)c2cccc(c2)C(O)=O	EFX	3-(3-methoxycarbonylphenyl)benzoic acid
CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4nocc34	EFY	n-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclopentyl)-2,1-benzoxazole-4-carboxamide
FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC3CC3	EFZ	(-)-6-chloro-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-2h-3,1-benzoxazin-2-one
C[C@H](CS)C(=O)N1CCC(CC1)CC(O)=O	EG0	2-[1-[(2s)-2-methyl-3-sulfanyl-propanoyl]piperidin-4-yl]ethanoic acid
NCC(=O)NCCOCCOCCNC(=O)c1ccc(cc1)[S](N)(=O)=O	EG1	aminomethylenecarbonylaminodi(ethyloxy)ethylaminocarbonylbenzenesulfonamide
NCCOCCOCCNC(=O)c1ccc(cc1)[S](N)(=O)=O	EG2	aminodi(ethyloxy)ethylaminocarbonylbenzenesulfonamide
N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)c2ccc(cc2)[S](N)(=O)=O	EG3	phenylalanylaminodi(ethyloxy)ethyl benzenesulfonamideaminocarbonylbenzenesulfonamide
CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@@H]6C=C[C@H]7CC[C@@H](N7C(=O)[C@@H]56)C(O)=O	EG5	(3~{s},7~{r},10~{r},13~{r})-4-[(3~{s},6~{r},8~{a}~{s})-1'-[(2~{s})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
Cc1nc(sc1C(=O)N[C@@H](CO)C(O)=O)c2ccc(cc2)C(F)(F)F	EG6	n-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-l-serine
C[C@@H]1C[C@](CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4cc(C)[nH]n4)ccc3F)C(O)=O	EG7	(2r,4r)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1h-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid
C(CNCCc1ccnc(n1)n2ccnc2)Cc3cccnc3	EG8	n-{2-[2-(1h-imidazol-1-yl)pyrimidin-4-yl]ethyl}-3-(pyridin-3-yl)propan-1-amine
CCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	EGA	ethyl beta-d-galactopyranoside
CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@H]2c3cccc(O)c3	EGB	(4s)-4-(3-hydroxyphenyl)-7,7-dimethyl-2-thioxo-2,3,4,6,7,8-hexahydroquinazolin-5(1h)-one
CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1	EGC	2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-tetramethyl-butyl)-phenoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethox y}-ethoxy)-ethanol
CCNC(N)=N	EGD	n-ethylguanidine
Nc1cc(O)c(cc1N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)C(O)=O	EGE	4-azanyl-2-oxidanyl-5-[(~{e})-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
CC(C)[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@H]2[C@@H](OCC/C=C/COC(=O)\C=C/[C@H](C[C@@H]3CCNC3=O)NC2=O)c4ccccc4	EGF	~{n}-[(2~{s})-1-[[(2~{s},3~{s},6~{s},7~{z},12~{e})-4,9-bis(oxidanylidene)-6-[[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]methyl]-2-phenyl-1,10-dioxa-5-azacyclopentadeca-7,12-dien-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4	EGG	(2r,3r)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-chromen-3-yl 3,4,5-trihydroxybenzoate
COc1cc2NC(=O)C[C@@H](c3cc(Br)ccc3F)c2c(OC)c1OC	EGH	(4~{r})-4-(5-bromanyl-2-fluoranyl-phenyl)-5,6,7-trimethoxy-3,4-dihydro-1~{h}-quinolin-2-one
CCOC(=O)c1sc(cc1)[N+]([O-])=O	EGI	ethyl 5-nitrothiophene-2-carboxylate
C[C@H]1C[C@](CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4sccn4)cc5ccccc35)C(O)=O	EGJ	(2s,4r)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid
FC(F)(F)c1ccccc1N[C@@H]2CCC[C@@H]3CN(C[C@H]23)C#N	EGK	(3ar,4r,7as)-4-[2-(trifluoromethyl)anilino]octahydro-2h-isoindole-2-carbonitrile
OCCO	EGL	ethylene glycol
CCc1ccc(cc1)C(O)=O	EGM	4-ethylbenzoic acid
CCN1C(=O)C=C(SCC(=O)N2CC[NH+](CC2)C3CCCCC3)c4ccccc14	EGN	4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]sulfanyl-1-ethyl-quinolin-2-one
Cc1cnn(c2ccc(OCc3ccccc3)c(c2)C(O)=O)c1c4ccc(Cl)c(F)c4	EGO	5-[5-(4-chloranyl-3-fluoranyl-phenyl)-4-methyl-pyrazol-1-yl]-2-phenylmethoxy-benzoic acid
CN1CCN(CC1)Cc2cn(CC(=O)N3CCOCC3)c4cc(NC(=S)NCCc5c[nH]c6ccccc56)ccc24	EGP	n-[2-(1h-indol-3-yl)ethyl]-n'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1h-indol-6-yl}thiourea
CCOC(=O)c1cc(O)c(O)c(O)c1	EGR	ethyl 3,4,5-trihydroxybenzoate
O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3	EGT	2-(3,4,5-trihydroxy-phenyl)-chroman-3,5,7-triol
COc1ccc2CN(Cc2c1)c3sc(Cl)c(n3)C(=O)N(C)c4cc(Cl)c(F)cc4C(O)=O	EGU	4-chloranyl-2-[[5-chloranyl-2-(5-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazol-4-yl]carbonyl-methyl-amino]-5-fluoranyl-benzoic acid
NC(=N)NC[C@@H](O)CC(=O)C(O)=O	EGV	(4s)-5-carbamimidamido-4-hydroxy-2-oxopentanoic acid
NC(=O)c1ccc(Oc2cccc(c2)C(=O)N3CCC(CC3)c4ccc(F)cc4)cc1	EGW	4-[3-[4-(4-fluorophenyl)piperidin-1-yl]carbonylphenoxy]benzamide
O=C1c2ccccc2C(=O)c3c1cccc3c4cnn(c4)C5CCNCC5	EGX	1-(1-piperidin-4-ylpyrazol-4-yl)anthracene-9,10-dione
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C	EGY	(4r,7r)-4-hydroxy-n,n,n-trimethyl-4,9-dioxo-7-[(undecanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphadocosan-1-aminium
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]3OC4=C(S[C@H]23)C(=O)N[C@@H](C4)C(O)=O)[C@H](O)[C@@H](O)[C@H]1O	EGZ	(3~{r},5~{r},6~{s},7~{s},8~{r},13~{s})-5-(hydroxymethyl)-7-[(2~{s},3~{r},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-11-oxidanylidene-2,4-dioxa-9-thia-12-azatricyclo[8.4.0.0^{3,8}]tetradec-1(10)-ene-13-carboxylic acid
OC(=O)CCCOc1c(F)cc(cc1F)c2c(onc2C(=O)NCc3ccc(cc3)C(O)=O)c4cc(Cl)c(O)cc4O	EH0	4-[[[4-[3,5-bis(fluoranyl)-4-(4-oxidanyl-4-oxidanylidene-butoxy)phenyl]-5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]benzoic acid
OC(=O)c1ccc(cc1)C2CCCCC2	EH1	4-cyclohexylbenzoic acid
OC(=O)c1ccccc1\C=C\c2sccc2	EH2	2-[(~{e})-2-thiophen-2-ylethenyl]benzoic acid
C[S](=O)(=O)N1CCC(CC1)Oc2ccc(cc2)c3c(onc3C(=O)NC[C@H]4CC[C@H](CC4)C(O)=O)c5cc(Cl)c(O)cc5O	EH3	4-[[[5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]cyclohexane-1-carboxylic acid
COc1cc(cc(OC)c1OCc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CN(CC[C@@H]4CC[C@@H]5OCO[C@@H]5C4)C(=O)CCN6C(=O)c7ccccc7C6=O	EH5	n-(1-benzyl-3-{[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionyl]-[2-(hexahydro-benzo[1,3]dioxol-5-yl)-ethyl]-amino}-2-hydroxy-propyl)-4-benzyloxy-3,5-dimethoxy-benzamide
OC(=O)c1ccccc1Nc2cccc(Cl)c2c3ccccc3	EH6	2-[(3-chloranyl-2-phenyl-phenyl)amino]benzoic acid
Cn1cnc(c2ccccc2)c1c3ccncc3	EH8	4-(3-methyl-5-phenyl-imidazol-4-yl)pyridine
CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12	EH9	(2s,3r)-3-(6-amino-9h-purin-9-yl)nonan-2-ol
CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc4cc(ccc14)C(=O)c5ccccc5	EHA	(5-{3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propoxy}-1h-indol-1-yl)acetic acid
CCN1\C(Sc2ccc(O)cc12)=C\C(C)=O	EHB	(1z)-1-(3-ethyl-5-hydroxy-1,3-benzothiazol-2(3h)-ylidene)propan-2-one
OC(=O)c1ccccc1Nc2cccc(Cl)c2c3ccc4OCCc4c3	EHC	2-[[3-chloranyl-2-(2,3-dihydro-1-benzofuran-5-yl)phenyl]amino]benzoic acid
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O	EHD	4-ethyl-4-hydroxy-1,12-dihydro-4h-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione
CC1=CC(=O)N(N=C1c2ccccc2)C3CCNCC3	EHE	5-methyl-6-phenyl-2-piperidin-4-yl-pyridazin-3-one
CC[C@@](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4ccccc4nc3C2=C1	EHF	(2s)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]butanoic acid
Nc1nc(OCCO)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c2n1	EHG	9-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-6-(2-hydroxyethoxy)-9h-purin-2-amine
Cn1cnc(c1c2ccncc2)c3c(C)cc(CN)cc3C	EHH	[3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)phenyl]methanamine
Cn1cc(nc1CCc2nn3cccc(C)c3n2)c4ccccc4	EHI	8-methyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine
CC1=CC(=O)N(N=C1c2ccncc2)C3CCNCC3	EHK	5-methyl-2-piperidin-4-yl-6-pyridin-4-yl-pyridazin-3-one
Cc1onc(c2ccccc2)c1C(=O)Nc3sc(cn3)[N+]([O-])=O	EHL	5-methyl-n-(5-nitro-1,3-thiazol-2-yl)-3-phenyl-1,2-oxazole-4-carboxamide
OC[C@@H](O)[C@@H](O)C(=O)NO	EHM	(2r,3r)-n,2,3,4-tetrahydroxybutanamide
CC	EHN	ethane
OC(=O)c1ccccc1Nc2ccccc2	EHO	2-phenylazanylbenzoic acid
N[C@@H](Cc1cccc(O)c1)C(O)=O	EHP	3-hydroxyphenylalanine
Cc1onc(C)c1c2n[nH]cc2c3ccncc3	EHQ	3,5-dimethyl-4-(4-pyridin-4-yl-1~{h}-pyrazol-3-yl)-1,2-oxazole
OC(=O)c1ccccc1Nc2ccccc2c3ccccc3	EHR	2-[(2-phenylphenyl)amino]benzoic acid
OC[C@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c2cccc(O)c2O)C(O)=O	EHS	2s-2-[(2,3-dihydroxyphenyl)carbonylamino]-3-[(2s)-2-[(2,3-dihydroxyphenyl)carbonylamino]-3-hydroxy-propanoyl]oxy-propanoic acid
Cn1cnc(c1c2ccncc2)c3c(C)onc3C	EHT	3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)-1,2-oxazole
CNc1ccc(Nc2ccccc2C(O)=O)c(c1Cl)c3ccccc3	EHU	2-[[3-chloranyl-4-(methylamino)-2-phenyl-phenyl]amino]benzoic acid
Cc1cccc(Br)c1C(=O)C[C@H](O)C(O)=O	EHV	(2s)-4-(2-bromo-6-methylphenyl)-2-hydroxy-4-oxobutanoic acid
Cn1cnc(c1c2ccnc3cc(F)ccc23)c4c(C)onc4C	EHW	4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-1,2-oxazole
OO[C@]12CC=CC=C1c3ccccc3N2	EHX	(9ar)-9a-(dioxidanyl)-1,9-dihydrocarbazole
S=C(NCCc1ccccc1)Nc2cccnc2	EHY	n-(2-phenylethyl)-n'-pyridin-3-ylthiourea
CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	EHZ	~{s}-[2-[3-[[(2~{r})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3~{s})-3-oxidanyltetradecanethioate
COC(=O)[C@]1(CCC(=O)[C@@H](C1)C(=O)OC(C)(C)C)Cc2ccccc2	EI0	~{o}3-~{tert}-butyl ~{o}1-methyl (1~{s},3~{r})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate
CCc1n(nc2ccc(O)cc12)c3ccc(O)cc3	EI1	3-ethyl-2-(4-hydroxyphenyl)-2h-indazol-5-ol
CCC(=O)N1Cc2cccc(Nc3ccc(cc3)C(F)(F)F)c2C1	EI2	1-{4-[4-(trifluoromethyl)anilino]-1,3-dihydro-2h-isoindol-2-yl}propan-1-one
Cc1ccc(nc1)c2ccc(C)cn2	EI3	5-methyl-2-(5-methylpyridin-2-yl)pyridine
N[C@@H](C[C@H]1CNC(=N)N1)C(O)=O	EI4	enduracididine
O[C@H](CNCCNc1cccc(c1)c2cccc(c2)C(O)=O)c3cccc(Cl)c3	EI5	3-[3-[2-[[(2~{s})-2-(3-chlorophenyl)-2-oxidanyl-ethyl]amino]ethylamino]phenyl]benzoic acid
CCC(=O)N1C[C@@H]2CCC[C@@H](Nc3ccc(cc3)C(F)(F)F)[C@@H]2C1	EI6	1-{(3as,4r,7ar)-4-[4-(trifluoromethyl)anilino]octahydro-2h-isoindol-2-yl}propan-1-one
O=C1NOC2=C1CCNC2	EI7	4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-one
F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4C=CNC(=O)c4c3	EI8	3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride
F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccncc2)c3ccc4C=CNC(=O)c4c3	EI9	3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride
CC[C@@H]1[C@H](C)C[C@@H]2[C@H]3C[C@H]4/C=C/C(=C5/C(=O)N[C@@H](CCCNC(=O)\C=C/C[C@@H]4[C@H]3C=C[C@@H]12)C5=O)O	EIA	(1z,3e,5s,7r,8r,10r,11r,12s,15r,16s,18z,25s)-11-ethyl-2-hydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1(2),3,13,18-tetraene-20,27,28-trione
C[C@H]1[C@@H]2[C@@H](C\C(=C\C[C@H](OC(C)=O)/C(=C/[C@H]2OC1=O)C)COC(C)=O)OC(=O)/C(C)=C/CO	EIB	[(3s,3ar,4r,6z,9s,10e,11ar)-9-acetyloxy-6-(acetyloxymethyl)-3,10-dimethyl-2-oxidanylidene-3a,4,5,8,9,11a-hexahydro-3h-cyclodeca[b]furan-4-yl] (e)-2-methyl-4-oxidanyl-but-2-enoate
CCCCC/C=C\C\C=C/CCCCCCCC(O)=O	EIC	linoleic acid
CCC(=O)N(c1ccccc1)[C@]2(CCN(CCc3ccccc3)C[C@H]2C)C(=O)OC	EID	lofentanil
CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(ccc23)N=[N+]=[N-]	EIE	ethyl 8-[(azanylidene-$l^{4}-azanylidene)amino]-5-methyl-6-oxidanylidene-4~{h}-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N	EIF	[(2~{r},3~{r},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC)c4C3=O)[C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC	EIG	mitragynine pseudoindoxyl
Cn1cc(nc1CSc2nn3ccccc3n2)c4ccccc4	EIH	2-[(1-methyl-4-phenyl-imidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine
Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)C3CCCCC3	EII	3-(2-{3-[(2,4-diamino-6-cyclohexylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC	EIJ	(2s)-1-{[(s)-hydroxy{[(1s,2r,3r,4r,5s,6s)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5e,8e,11e,14e)-icosa-5,8,11,14-tetraenoate
Cn1cc(nc1CCc2nn3c(C)cnc(C)c3n2)c4ccccc4	EIK	5,8-dimethyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CC1=CC(=NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(=O)O1	EIL	[6-methyl-4-[[(5-methyl-2-oxidanylidene-furan-3-ylidene)amino]methyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
CO[C@H]1C[C@H]([C@H](C)CCCC(C)(C)O)[C@@]2(C)CCC\C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)[C@H]12	EIM	(1r,3s,5z)-5-[(2e)-2-[(1r,3s,3as,7ar)-1-[(2r)-6-hydroxy-6-methyl-heptan-2-yl]-3-methoxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N[C@H](C(C)C)[P](O)(O)=O	EIN	(1s)-1-{[(4'-methoxy-1,1'-biphenyl-4-yl)sulfonyl]amino}-2-methylpropylphosphonic acid
CSc1nc(cc(n1)C2(CC2)[S+](=N)(=N)=O)N3CCOC[C@H]3C	EIO	(3r)-4-[6-{1-[diamino(hydroxy)-lambda~4~-sulfanyl]cyclopropyl}-2-(methylsulfanyl)pyrimidin-4-yl]-3-methylmorpholine
C[C@H](CO)CCO[P@@](O)(=O)O[P](O)(O)=O	EIP	4-hydroxy-3-methyl butyl diphosphate
O=[S](=O)(Nc1ccc(Cc2ccncc2)cc1)c3ccccc3	EIQ	~{n}-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCC	EIS	n-{(2s,3r,4e)-3-hydroxy-1-[(3-o-sulfo-beta-d-galactopyranosyl)oxy]octadec-4-en-2-yl}dodecanamide
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCCn3ccnc3)C(=O)NC1=O	EIT	((3r,4r,5r)-4-(2-(1h-imidazol-1-yl)ethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-tetrahydrofuran-2-yl)methyl dihydrogen phosphate
CC[C@@H]1C[C@@H]2C[C@@H]3C/C=C/CC(=O)NCCC[C@@H]4NC(=O)\C(=C(O)\C=C\C=C\[C@H](O)[C@H]3[C@@H]2[C@H]1C)C4=O	EIU	(1z,3e,5e,7s,8r,10s,11r,13r,15r,16e,18e,25s)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazatetracyclo[23.2.1.09,13.08,15]octacosa-1(2),3,5,16,18-pentaene-20,27,28-trione
Cn1cncc1[N+]([O-])=O	EIV	1-methyl-5-nitro-1h-imidazole
CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O[P](O)(O)=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC)O[C@H](O[P](O)(O)=O)[C@H]1NC(=O)C[C@H](O)CCCCCC	EIW	(2~{r},4~{r},5~{r},6~{r})-6-[(1~{r})-1,2-bis(oxidanyl)ethyl]-4-[(2~{r},3~{s},4~{s},5~{r},6~{r})-6-[(1~{s})-1,2-bis(oxidanyl)ethyl]-4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-[(1~{s})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[(2~{r},3~{s},4~{r},5~{r},6~{r})-4-[(3~{r})-3-nonanoyloxytetradecanoyl]oxy-5-[[(3~{r})-3-octanoyloxytetradecanoyl]amino]-6-[[(2~{r},3~{s},4~{s},5~{s},6~{r})-3-oxidanyl-5-[[(3~{r})-3-oxidanylnonanoyl]amino]-4-[(3~{r})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-oxan-2-yl]methoxy]-5-oxidanyl-oxane-2-carboxylic acid
C[C@]1(F)[C@@H](S)N([C@@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N	EIX	[(2r,3s,5s)-5-[(4r,5r)-6-azanyl-5-fluoranyl-5-methyl-2-oxidanylidene-4-sulfanyl-4h-pyrimidin-3-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
CC(C)(C)OC(=O)Nc1sc(cc1C(=O)NCCO)c2ccccc2	EIZ	tert-butyl n-[3-(2-hydroxyethylcarbamoyl)-5-phenyl-thiophen-2-yl]carbamate
CC1=C(O)\C(=C/N=C(CCCNC(N)=N)C(O)=O)C(=CN1)CO[P](O)(O)=O	EJ1	(2e)-5-carbamimidamido-2-{[(z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1h)-ylidene}methyl]imino}pentanoic acid
[Ni][H+][Fe@@](C#N)(C#N)C#[O+]	EJ2	ni-fe reduced active center
COc1ccc2n(cc(C(=O)Nc3cc(cc(c3F)c4cnn(C)c4)C(O)=O)c2c1)C(C)=O	EJ3	3-[(1-ethanoyl-5-methoxy-indol-3-yl)carbonylamino]-4-fluoranyl-5-(1-methylpyrazol-4-yl)benzoic acid
Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)c6[nH]c7ccccc7c6C[C@@]35O)CC8CC8	EJ4	(4bs,8r,8as,14br)-7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9h)-diol
NC1=NC(=C(CCCc2ccc(cc2)C(O)=O)C(=O)N1)O	EJ5	4-[3-(2-amino-4-hydroxy-6-oxo-1,6-dihydropyrimidin-5-yl)propyl]benzoic acid
C[C@@H]([C@H](N[S](=O)(=O)c1ccc(Cl)c2N(C)CCOc12)C3=NNC(=O)O3)c4c(F)ccc(C)c4C	EJ6	5-chloro-n-((1s,2r)-2-(6-fluoro-2,3-dimethylphenyl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)-4-methyl-3,4-dihydro-2h-benzo[b][1,4]oxazine-8-sulfonamide
COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C@@]3(C)N=C(N)O[C@@H]4C[C@H]34	EJ7	n-{3-[(1r,5s,6r)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
O[P](O)(=O)CSCC1=CN([C@H]2C[C@H]3O[C@](OC[C@H]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)NC1=O	EJ8	[(2~{r},4~{a}~{r},6~{r},7~{a}~{r})-6-[2,4-bis(oxidanylidene)-5-(phosphonomethylsulfanylmethyl)pyrimidin-1-yl]-2-phenyl-4~{a},6,7,7~{a}-tetrahydro-4~{h}-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid
Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCCc4c3)c([C@H](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O	EJ9	(2s)-2-[2-(3,4-dihydro-2h-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
N[C@@H](CS\C(CC(O)=O)=N/O)C(O)=O	EJA	s-[(1z)-2-carboxy-n-hydroxyethanimidoyl]-l-cysteine
CCc1ncccc1CNCCCCSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc4c(N)ncnc34	EJB	7-[5-s-(4-{[(2-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-d-ribofuranosyl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CCCOc1ccc2[nH]ccc2c1	EJC	5-propoxy-1h-indole
OC(=O)c1ccc(cc1)c2cscc2	EJD	4-(thiophen-3-yl)benzoic acid
Cn1cnc(c1c2ccnc3cc(F)ccc23)c4c(C)cc(CN)cc4C	EJE	[4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methanamine
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1[nH]c2ccccc2c1)C(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O	EJF	n-[(2s)-3-methyl-1-[[(2s)-4-methyl-1-oxidanylidene-1-[[(2s)-1-oxidanylidene-3-[(3s)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-1h-indole-2-carboxamide
CC(C)(C)OC(=O)Nc1sc(cc1C(=O)NCCc2ccccc2)c3ccccc3	EJG	tert-butyl n-[5-phenyl-3-(2-phenylethylcarbamoyl)thiophen-2-yl]carbamate
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@@H](Cl)[P](O)(O)=O)O2)C(=O)NC1=O	EJH	[(~{s})-chloranyl-[[[(2~{r},3~{s},5~{r})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]methyl]phosphonic acid
COC(=O)c1ccc(cc1)[C@@H]2[C@H](C(=O)N2C3CCN(CC3)C=O)c4ccc(F)cc4	EJI	methyl 4-[(2~{s},3~{r})-3-(4-fluorophenyl)-1-(1-methanoylpiperidin-4-yl)-4-oxidanylidene-azetidin-2-yl]benzoate
NC(=O)NCC(O)=O	EJJ	n-carbamoyl-glycine
OC[C@H]1O[C@H](Oc2ccc(cc2Cl)c3c(F)c(F)c(C#N)c(F)c3F)[C@@H](O)[C@@H](O)[C@@H]1O	EJK	4-[3-chloranyl-4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]-2,3,5,6-tetrakis(fluoranyl)benzenecarbonitrile
CC\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CC#CC(=O)CCCC(O)=O	EJL	(9z,12z,15z,18z,21z)-5-oxidanylidenetetracosa-9,12,15,18,21-pentaen-6-ynoic acid
CCCC[C@H](N)C=O	EJM	l-norleucine aldehyde
OC[C@H]1O[C@H](Oc2ccc(cc2)c3c(F)c(F)c(F)c(F)c3F)[C@@H](O)[C@@H](O)[C@@H]1O	EJN	(2~{r},3~{s},4~{s},5~{s},6~{r})-2-(hydroxymethyl)-6-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,5-triol
CCN(CC)c1ccc2C=CC(=O)Oc2c1	EJO	7-(diethylamino)chromen-2-one
CN1C(=O)[C@H](COc2cc(ccc12)C#N)N3CCc4c(Cl)n(Cc5ccccc5)nc4C3=O	EJP	(3s)-3-(2-benzyl-3-chloro-7-oxo-2,4,5,7-tetrahydro-6h-pyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile
Fc1ccc(NC(=O)CN2CCCC2)cc1	EJQ	~{n}-(4-fluorophenyl)-2-pyrrolidin-1-yl-ethanamide
Cc1ncccc1c2cnc(NCc3c(F)ccc4OCCc34)n5cnnc25	EJR	n-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
COCc1noc(CNC(=O)c2cc(ccc2F)[C@@H]3NC(=O)N[C@@H](C)[C@H]3C(=O)Nc4ccc5n[nH]cc5c4)n1	EJS	(4r,5r,6s)-4-[4-fluoro-3-({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}carbamoyl)phenyl]-n-(2h-indazol-5-yl)-6-methyl-2-oxohexahydropyrimidine-5-carboxamide
OC[C@H]1O[C@H](OCCCNC(=O)c2cc(CN=[N+]=[N-])cc(c2)C(=O)NCCCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]1O	EJT	1,3-di(n-propyloxy-a-mannopyranosyl)-carbomyl 5-methyazido-benzene
COc1ccccc1CNc2ccc(c3ccc(CN(C)C)cc3)c4nncn24	EJU	8-[4-[(dimethylamino)methyl]phenyl]-n-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
CCCCCCCc1ccc(cc1)C(O)=O	EJV	4-heptylbenzoic acid
[NH3+]Cc1onc(c1)c2ccccc2	EJW	(3-phenyl-1,2-oxazol-5-yl)methylazanium
[O-][N+](=O)c1ccc2[nH]c(Cc3ccccc3)nc2c1	EJY	2-benzyl-5-nitro-1h-benzimidazole
OC(=O)C1=C(C(=O)NC(=O)N1)[N+]([O-])=O	EJZ	5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Clc1ccc(cc1)c2n[nH]c3CCCCc23	EK0	3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1h-indazole
CCCOc1ccc(C[C@@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)c4ncccn4	EK1	(2r)-2-benzyl-3-[4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)phenyl]propanoic acid
Clc1cc(Cl)cc(c1)c2cn[nH]c2c3c[nH]c(c3)C(=O)N4CCOCC4	EK2	{4-[4-(3,5-dichlorophenyl)-1h-pyrazol-5-yl]-1h-pyrrol-2-yl}(morpholin-4-yl)methanone
Fc1ccc(cc1)c2n[nH]cc2c3ccnc(NC4CCCCC4)c3	EK3	n-cyclohexyl-4-[3-(4-fluorophenyl)-1h-pyrazol-4-yl]pyridin-2-amine
OC[C@@H](NC(=O)c1[nH]cc(c1)c2[nH]ncc2c3cccc(c3)C(F)(F)F)c4ccccc4	EK4	n-[(1s)-2-hydroxy-1-phenylethyl]-4-{4-[3-(trifluoromethyl)phenyl]-1h-pyrazol-5-yl}-1h-pyrrole-2-carboxamide
Clc1cccc(c1)c2cn[nH]c2c3c[nH]c(c3)C(=O)NCc4ccc5OCCc5c4	EK5	4-[4-(3-chlorophenyl)-1h-pyrazol-5-yl]-n-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1h-pyrrole-2-carboxamide
CCOC(=O)CNCc1ccc(cc1Cl)c2cn[nH]c2c3c[nH]c(c3)C(=O)N[C@H](CO)c4ccc(F)c(Cl)c4	EK6	ethyl n-{2-chloro-4-[5-(5-{[(1s)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl}-1h-pyrrol-3-yl)-1h-pyrazol-4-yl]benzyl}glycinate
CN(C)c1sc(C#N)c2CCc3cnc(Nc4cccc(O)c4)nc3c12	EK7	9-(dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile
CCCOc1ccc(C[C@@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)N4CCCCC4	EK8	(2r)-2-benzyl-3-[3-({[4-(piperidin-1-yl)benzoyl]amino}methyl)-4-propoxyphenyl]propanoic acid
Cc1cnc(nc1c2c[nH]c(c2)C(=O)N[C@H](CO)c3ccccc3)c4ccccc4	EK9	n-[(1s)-2-hydroxy-1-phenylethyl]-4-(5-methyl-2-phenylpyrimidin-4-yl)-1h-pyrrole-2-carboxamide
ON(C1CCCCC1)C(=O)C(O)=O	EKA	[cyclohexyl(hydroxy)amino](oxo)acetic acid
CCc1nc(N)nc(N)c1C#CCc2cc(OC)c(OC)c(OC)c2	EKB	6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine
OC(=O)C(=O)NC1CCCCC1	EKD	(cyclohexylamino)(oxo)acetic acid
C[C@@H](O)[C@@H](N)CCC(O)=O	EKE	(4s,5r)-4-amino-5-hydroxyhexanoic acid
CN(C)Cc1ccc(cc1)c2cnc(NCc3cccc4OCCc34)n5cnnc25	EKF	n-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO	EKG	(2r)-2,3-dihydroxypropyl hexadecanoate
Nc1ncnc2n(cc(Cl)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	EKH	 5-chlorotubercidin
CCN1C(=O)N(C2CC2)c3nc(N)c(cc3C1=O)C(N)=O	EKI	7-amino-1-cyclopropyl-3-ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-carboxamide
COCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4ccccc14	EKJ	4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
Nc1ncnc2n(cc(Br)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	EKK	5-bromotubercidin
CCn1c2ccc(OC3CCC3)cc2c4cc(ccc14)C(=O)NCc5ccc(cc5)[S](=O)(=O)CC	EKL	6-cyclobutyloxy-9-ethyl-~{n}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
C[n+]1ccc(/C=C/Cc2sc3ccccc3[n+]2C)c4ccccc14	EKM	1-methyl-4-[(1e)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium
NCCN[C@@H](CC(O)=O)C(O)=O	EKN	(2~{s})-2-(2-azanylethylamino)butanedioic acid
Clc1ccc(CO[C@H](Cc2c[nH]cn2)c3ccc(Cl)cc3Cl)cc1	EKO	4-[(2r)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1h-imidazole
C[C@@H](NC(=O)c1ccc2n(Cc3ccc(cc3)C(C)(C)C(O)=O)c(C)c(C)c2c1)c4cccc(c4)C5CC5	EKP	2-{4-[(5-{[(1r)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1h-indol-1-yl)methyl]phenyl}-2-methylpropanoic acid
OC(=O)C[C@H](NCCN[C@@H](CC(O)=O)C(O)=O)C(O)=O	EKQ	(2~{s})-2-[2-[[(2~{s})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]ethylamino]butanedioic acid
CN(C)Cc1ccc(cc1)c2cnc(NCc3cccc4CCOc34)n5cnnc25	EKR	n-(2,3-dihydro-1-benzofuran-7-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
C[C@H](NC(=O)c1ccc2n(Cc3cccc(OC(C)(C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C	EKS	2-{3-[(5-{[(1s)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1h-indol-1-yl)methyl]phenoxy}-2-methylpropanoic acid
CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1(C)C	EKT	2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8-(3-methylbutyl)pteridin-6-one
Oc1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1	EKU	1,3,5,8-tetrakis(oxidanyl)xanthen-9-one
CCN(CC#CC#CC(C)(C)OC)Cc1cccc(OC[Si](C)(C)c2ccccc2C)c1	EKV	n-[(3-{[dimethyl(2-methylphenyl)silyl]methoxy}phenyl)methyl]-n-ethyl-6-methoxy-6-methylhepta-2,4-diyn-1-amine
C[C@H](CS)C(=O)N1CCc2ccccc2[C@H]1C(O)=O	EKX	(1s)-2-[(2s)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1h-isoquinoline-1-carboxylic acid
CCOc1ccc(Oc2ccc(OCc3cc(F)ccc3F)cc2)c(N)c1	EKY	2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline
CC(C)(C)c1ccc(O)c(O)c1	EKZ	4-tert-butylbenzene-1,2-diol
Cc1c2[nH]c3ccccc3c2c(C)c4c[nH+]ccc14	EL	ellipticine
COc1ccc(cc1Cl)N2[C@@H](CCCC2=O)c3nc4cc(ccc4n3[C@@H]5CCN(C5)[S](C)(=O)=O)c6c(C)onc6C	EL0	(6s)-1-(3-chloranyl-4-methoxy-phenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3r)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one
CNC(=O)c1ccc(cc1O[C@@H]2CCN(C2)C(=O)c3sc(Br)cc3)c4ccccc4N[S](C)(=O)=O	EL1	3-({(3r)-1-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}oxy)-n-methyl-2'-[(methylsulfonyl)amino]biphenyl-4-carboxamide
CNC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c4sc(Br)cc4)c(nc2c1)c5ccccn5	EL2	1-[(1r,3s)-3-{[(5-bromothiophen-2-yl)carbonyl]amino}cyclohexyl]-n-methyl-2-(pyridin-2-yl)-1h-benzimidazole-5-carboxamide
C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3	EL3	(3s,3ar,6s)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1h-3a,6-methanoazulene
C\C=C\1[C@H](C)C(=O)NC\1=C\C2=NC(=C\c3[nH]c(\C=C/4NC(=O)C(=C/4C)C=C)c(C)c3CCC(O)=O)/C(=C2C)CCC(O)=O	EL5	3-[(2z)-2-({3-(2-carboxyethyl)-5-[(e)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2h-pyrrol-2-ylidene)methyl]-4-methyl-1h-pyrrol-2-yl}methylidene)-5-{(z)-[(3e,4s)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2h-pyrrol-3-yl]propanoic acid
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCCCCCCCCCCC	EL6	[(2s)-2-octadecanoyloxypropyl] octadecanoate
CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc2ccccc2	EL7	n-[(2s,3s,4r)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]oxy}octan-2-yl]heptadecanamide (non-preferred name)
C[C@H](CCCCC(=O)NO)NC1=C(Nc2ccc(OC(F)(F)F)cc2)C(=O)C1=O	EL8	(6~{r})-6-[[3,4-bis(oxidanylidene)-2-[[4-(trifluoromethyloxy)phenyl]amino]cyclobuten-1-yl]amino]-~{n}-oxidanyl-heptanamide
CN1CN(C=C1)c2ccccn2.Fc3cc(F)c(c([Pt])c3)c4ccccn4	EL9	cyclometalated-carbene platinum(ii) complex
CCCCCCCC/C=C/CCCCCCCC(O)=O	ELA	elaidic acid
Nc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C(=O)Nc12	ELB	4-(4-azanyl-2-oxidanylidene-3~{h}-benzimidazol-1-yl)-~{n}-(4-iodophenyl)piperidine-1-carboxamide
CCCCCCCC\C=C/CCCCCCCC(N)=O	ELD	(9e)-octadec-9-enamide
O[C@H](CO[P](O)(O)=O)[C@@H](O)CC(=O)C(O)=O	ELE	2-keto 3 deoxy 6 phospho gluconate
N[C@@H](C[C@@H]1CCCNC1=O)C=O	ELF	(2s)-2-azanyl-3-[(3s)-2-oxidanylidenepiperidin-3-yl]propanal
CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)Nc2cccc(CCCCC)c2	ELG	(5r,6s,7s)-5,6-dihydroxy-7-(octanoylamino)-n-(3-pentylphenyl)-8-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)te trahydro-2h-pyran-2-yl]oxy}octanamide
OC(=O)c1csc(n1)c2cccc3ccccc23	ELH	2-naphthalen-1-yl-1,3-thiazole-4-carboxylic acid
CC1=C(CCCCCC(O)=O)C(=O)c2ccccc2C1=O	ELI	6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexanoic acid
CC(C)c1ccc(C)cc1.Cl[Os]|2|S=C(Nc3ccccc3)c4ccccn|24	ELJ	chlorido(eta-6-p-cymene)(n-phenyl-2-pyridinecarbothioamide)osmium(ii)
COc1cc(NC(=O)N2CCC(CC2)N3C(=O)Nc4c(OC)cccc34)ccc1C	ELK	~{n}-(3-methoxy-4-methyl-phenyl)-4-(4-methoxy-2-oxidanylidene-3~{h}-benzimidazol-1-yl)piperidine-1-carboxamide
N[C@@H](C[C@@H]1CCNC1=O)C=O	ELL	(2s)-2-azanyl-3-[(3s)-2-oxidanylidenepyrrolidin-3-yl]propanal
CCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc2ccccc2	ELM	n-[(2s,3s,4r)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetra hydro-2h-pyran-2-yl]oxy}octan-2-yl]dodecanamide
Clc1ccc(NC(=O)CC#N)cc1	ELN	~{n}-(4-chlorophenyl)-2-cyano-ethanamide
CC[C@@H]1[C@@H](C)O[C@](O)(C[C@H]1O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@@H](C)[C@H](O)[C@H](C)[C@H]3OC(=O)/C=C/C=C/[C@H](C)[C@H](OC(=O)\C=C\C=C\[C@@H]3C)[C@@H](C)[C@@H](O)[C@H](C)[C@@]4(O)C[C@@H](O[C@H]5C[C@H](O)[C@H](O)[C@H](C)O5)[C@H](CC)[C@@H](C)O4	ELO	elaiophylin
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@](C)(c2ccccc2)[P](O)(O)=O)c1O	ELP	(1r)-1-[((1e)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylene)amino]-1-phenylethylphosphonic acid
CN1CCN(CC1)C(=O)c2ccc(F)c(F)c2	ELQ	[3,4-bis(fluoranyl)phenyl]-(4-methylpiperazin-1-yl)methanone
C[C@H](CCO[P](O)(=O)O[P](O)(O)=O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C	ELR	phosphono [(3~{s},6~{e},10~{e})-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)Nc2ccc(CCCCC)cc2	ELS	n-[(2s,3s,4r)-3,4-dihydroxy-8-oxo-8-[(4-pentylphenyl)amino]-1-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetr ahydro-2h-pyran-2-yl]oxy}octan-2-yl]hexacosanamide
CCO[P](O)(=O)N(C)C	ELT	ethoxy-~{n},~{n}-dimethyl-phosphonamidic acid
C[C@@H](CCO[P](O)(=O)O[P](O)(O)=O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C	ELU	phosphono [(3~{r},6~{e},10~{e})-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate
COc1cc2N(C=C(C(O)=O)C(=O)c2cc1Cc3cccc(Cl)c3F)[C@H](CO)C(C)C	ELV	6-(3-chloro-2-fluorobenzyl)-1-[(1s)-1-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CN1C=C[C@@](O)(C#Cc2ccnc(c2)n3nc(C(N)=O)c4cc(F)ccc34)C1=O	ELW	5-fluoranyl-1-[4-[2-[(3~{r})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide
CC(C)=CCCC(/C)=C/CC\C(C)=C\CC\C(C)=C\CO	ELX	(2~{e},6~{e},10~{e})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol
CCN(CC)CCCC[C@H](N)C(O)=O	ELY	n~6~,n~6~-diethyl-l-lysine
CN1CC[C@@](O)(C#Cc2ccc3OCCn4c(nc(C(N)=O)c4C(=O)NC5CCOCC5)c3c2)C1=O	ELZ	10-[2-[(3~{r})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{n}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide
CN1Cc2cc(N[S](=O)(=O)c3ccc(F)c(C)c3)ccc2NC1=O	EM0	4-fluoro-3-methyl-n-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzene-1-sulfonamide
CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCCn4cc(nn4)c5cccc(N)c5)C(=O)O[C@]13C)OC	EM1	(3as,4r,7s,9r,10r,11r,13r,15r,15ar)-1-{4-[4-(3-aminophenyl)-1h-1,2,3-triazol-1-yl]butyl}-4-ethyl-7-fluoro-11-methoxy-3a ,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxotetradecahydro-2h-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-d-xylo-hexopyranoside
Oc1c(C=O)c(CO[P](O)(O)=O)cnc1C#C	EM2	(6-ethynyl-4-methanoyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc2ccccc2	EM4	n-[(2s,3s,4r)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]oxy}octan-2-yl]hexacosanamide
N[S](=O)(=O)c1cc(C(=O)NCCO)c(NC2CCCCC2)cc1Cl	EM5	4-chloranyl-2-(cyclohexylamino)-~{n}-(2-hydroxyethyl)-5-sulfamoyl-benzamide
CCC1=C(C)N=C2N(NC=C2C#N)C1=O	EM6	6-ethyl-5-methyl-7-oxidanylidene-1h-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CNC(=O)c1nc(cnc1N)c2cccc(c2)c3[nH]nnn3	EM7	3-amino-n-methyl-6-[3-(1h-tetrazol-5-yl)phenyl]pyrazine-2-carboxamide
C[C@H](CC(O)=O)c1cccc(c1)n2c(cc3ccc(OC(F)(F)F)cc23)C(N)=O	EM8	(3~{r})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]butanoic acid
CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]3CC[C@]4(C)[C@@H](O)[C@H](Cl)C[C@H]4[C@H]13	EM9	n-butyl-11-[(7alpha,9beta,13alpha,14beta,16alpha,17alpha)-16-chloro-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-n-methylundecanamide
Nc1ncnc2n(CCOC[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)cnc12	EMA	(adenin-9-yl-ethoxymethyl)-hydroxyphosphinyl-diphosphate
CCOC(=O)NC	EMB	methyl-carbamic acid ethyl ester
CC[Hg+]	EMC	ethyl mercury ion
COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[C@@H]4C	EMD	5-[1-(3,4-dimethoxy-benzoyl)-1,2,3,4-tetrahydro-quinolin-6-yl]-6-methyl-3,6-dihydro-[1,3,4]thiadiazin-2-one
CN[C@@H](CCC(O)=O)C(O)=O	EME	n-methyl-l-glutamic acid
CCOC(=O)[C@H]1C[C@@H]1c2ccc(O)c(OC)c2	EMF	ethyl (1s,2s)-2-(4-hydroxy-3-methoxyphenyl)cyclopropanecarboxylate
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc2ccccc2	EMG	n-[(2s,3s,4r)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]oxy}octan-2-yl]icosanamide
CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N5CCC(CC5)N6CCOCC6	EMH	9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5h-benzo[b]carbazole-3-carbonitrile
Nc1ccccc1NC(=O)c2ccc(NCC(=O)NCCc3ccc(cc3)[S](N)(=O)=O)cc2	EMI	n-(2-aminophenyl)-4-((2-oxo-2-((4-sulfamoylphenethyl)amino)ethyl)amino)benzamide
CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O	EMJ	2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)CCCc4cn(nn4)[C@H](CF)[C@H](O)c5ccc(cc5)[S](C)(=O)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	EMK	(2r,3s,4r,5r,8r,10r,11r,12s,13s,14r)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-[(3,4,6-trideoxy-3-{[3-(1-{(1s,2r)-1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl}-1h-1,2,3-triazol-4-yl)propyl](methyl)amino}-beta-d-xylo-hexopyranosyl)oxy]-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-c-methyl-3-o-methyl-alpha-l-ribo-hexopyranoside
CCN(Cc1cc(Nc2nc(C)cn3c(cnc23)c4c[nH]nc4)sn1)C(C)(C)CO	EML	2-{ethyl[(5-{[6-methyl-3-(1h-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-methylpropan-1-ol
CN(C=C)C(O)=O	EMM	[methyl(vinyl)amino]methanol
COCCOC[C@@H](C)COC[C@H](C)N	EMN	(2s)-1-{[(2s)-3-(2-methoxyethoxy)-2-methylpropyl]oxy}propan-2-amine
Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1	EMO	3-methyl-1,6,8-trihydroxyanthraquinone
CCN[C@H]1CO[C@@H](O)C[C@@H]1OC	EMP	2,4-dideoxy-4-(ethylamino)-3-o-methyl-alpha-l-threo-pentopyranose
CN(C)CCNC(=O)NC[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(F)(F)F)c4ccccc4	EMQ	1-[2-(dimethylamino)ethyl]-3-{[(2r,4as,5r,10bs)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2h-pyrano[3,2-c]quinolin-2-yl]methyl}urea
NCCN1CCOCC1	EMR	n-aminoethylmorpholine
CC1=C(O)\C(=C/N=C(\C=C\CNC(N)=N)C(O)=O)C(=CN1)CO[P](O)(O)=O	EMS	(2e,3e)-5-carbamimidamido-2-{[(z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1h)-ylidene}methyl]imino}pent-3-enoic acid
CC[Hg]Sc1ccccc1C(O)=O	EMT	2-(ethylmercuri-thio)-benzoic acid
C(Nc1ncnc2[nH]cnc12)c3ccccc3	EMU	n-benzyl-9h-purin-6-amine
CCN(C\C=C\C#CC(C)(C)C)Cc1cccc(OCc2scc(c2)c3cscc3)c1	EMV	(2e)-n-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-n-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
COc1ccc(NC(=O)N2CCN([C@@H](C)C2)c3nc(N)nc4n(C)ncc34)c(C)c1	EMW	(3~{s})-4-(6-azanyl-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)-~{n}-(4-methoxy-2-methyl-phenyl)-3-methyl-piperazine-1-carboxamide
OC(=O)c1ccc(cc1)C(=O)OCCCCOC(=O)c2ccc(cc2)C(O)=O	EMX	4-[4-(4-carboxyphenyl)carbonyloxybutoxycarbonyl]benzoic acid
Oc1ccc(CNc2cc(SC(=O)Cc3ccccc3)nc(Cl)n2)cc1	EMY	s-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate
COC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	EMZ	6-o-methyl-beta-d-galactopyranose
Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2\C(O)=C(/F)[P](O)(O)=O)c(N)n1	EN0	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(z)-2-fluoro-1-hydroxy-2-phosphonoethenyl]-5-(2-{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
OC(=O)\C(O)=C/c1ccc(O)cc1	EN1	(2e)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid
CN1C=C(C=CC1=O)C(=O)NCCCNC(=O)c2ccc(F)cc2	EN2	~{n}-[3-[(4-fluorophenyl)carbonylamino]propyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
O=C1Cc2cccc(OCC/C=C/CCOc3cccc(CC(=O)Nc4ccc(CCCCc5sc(N1)nn5)nn4)c3)c2	EN3	(e)-15,22-dioxa-4,11-diaza-5(2,5)-thiadiazola-10(3,6)-pyridazina-1,14(1,3)-dibenzenacyclodocosaphan-18-ene-3,12-dione
ON(C1CCCC1)C(=O)C(O)=O	EN4	[cyclopentyl(hydroxy)amino](oxo)acetic acid
NCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC1CCCCC1	EN5	n-(10-aminodecanoyl)-l-seryl-n-(2-cyclohexylethyl)-l-lysinamide
Cc1nn(c(CO)c1C(=O)NCCO)c2cccc3cc(Cc4cccc(c4)C(F)(F)F)sc23	EN6	n-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide
COc1c(C)cc2C[C@H]3CN4[C@@H](CC5=C([C@@H]4CNC(=O)[C@H](C)N)C(=O)C(=C(C)C5=O)OC)[C@H](N3C)c2c1O	EN7	safracin a
CO[C@]1(C)Oc2ccc(N)cc2O[C@@]1(C)OC	EN8	(2~{r},3~{r})-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6-amine
NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(cc1F)c2nocn2)[S](=O)(=O)c3ccc(Cl)cc3	EN9	(2r)-2-[(4-chlorophenyl)sulfonyl-[[2-fluoranyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-tris(fluoranyl)pentanamide
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c6[nH]cc[n+]6cnc45)[C@@H](O)[C@H]2O	ENA	etheno-nad
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c2ccccc2	ENB	ethyl (2e,4s)-4-[((2r)-2-{[n-(tert-butoxycarbonyl)-l-valyl]amino}-2-phenylethanoyl)amino]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate
CC[N+]#C	ENC	ethyl isocyanide
OC[C@H]1O[C@H]2C[C@H]3O[C@H]4CC=CCO[C@@H]4[C@@H](O)[C@@H]3O[C@@H]2C=C[C@@H]1O	END	1,6:5,9:8,12:11,16-tetraanhydro-2,3,4,10,13,14-hexadeoxy-d-glycero-d-allo-d-gulo-heptadeca-2,13-dienitol
OC[C@H]1O[C@H]2C=C[C@H]3O[C@@H]4[C@@H](C[C@@H]3O[C@@H]2C\C=C/[C@@H]1O)O[C@H]5CC=CCO[C@@H]5[C@H]4O	ENE	(4z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-4,5,6,9,10,13,19,20,21-nonadeoxy-d-arabino-d-allo-d-allo-docosa-4,9,20-trienitol
CCCCCCCCCCCCCC(=O)NCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC1CCCCC1	ENF	n-{(5e)-10-[(9e)-tetradec-9-enoylamino]dec-5-enoyl}-l-seryl-n-(2-cyclohexylethyl)-l-lysinamide
Oc1ccc(c(Br)c1)C(=O)\C=C(O)\C(O)=O	ENG	(2z)-4-(2-bromo-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
CN1C(=O)[C@@H]2[C@H](C1=O)[C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)Cl)Cl	ENH	1,7,8,9,10,10-hexachloro-4-methyl-4-aza-tricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C=S)[C@H](C(=C2)C(S)=O)[S](O)(=O)=O	ENJ	(4s)-5-methanethioyl-1-(5-o-phosphono-beta-d-ribofuranosyl)-4-sulfo-1,4-dihydropyridine-3-carbothioic s-acid
NCc1onc(n1)c2ccccc2	ENK	(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine
OC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(O)=O	ENL	(1r,2s,3r,4s)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(CCOCc5cc(F)cc(F)c5)[C@@H](O)CC[C@@H]34	ENM	(5s,8r,9s,10s,13r,14s,17s)-13-{2-[(3,5-difluorobenzyl)oxy]ethyl}-17-hydroxy-10-methylhexadecahydro-3h-cyclopenta[a]phenanthren-3-one
CCCCNC(=O)c1cc(c(Cl)cc1Cl)[S](N)(=O)=O	ENN	~{n}-butyl-2,4-bis(chloranyl)-5-sulfamoyl-benzamide
OC(=O)C(=O)Cc1ccc(O)cc1	ENO	3-(4-hydroxy-phenyl)pyruvic acid
O[C@@H]1O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O[P](O)(O)=O)[C@@H]2O)n3cnc4c5nccn5cnc34)[C@@H](O)[C@H]1O	ENP	etheno-nadp
O[C@@H]1O[C@H](CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c5[nH]cc[n+]5cnc34)[C@@H](O)[C@H]1O	ENQ	[[(2r,3s,4r,5r)-3,4-dihydroxy-5-(9h-imidazo[2,1-f]purin-6-ium-3-yl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2r,3s,4r,5r)-3,4-dihydroxy-5-oxidanidyl-oxolan-2-yl]methyl phosphate
CCn1c2ccc(OC(C)C)cc2c3cc(ccc13)C(=O)NCc4ccc(cc4)[S](=O)(=O)CC	ENR	9-ethyl-~{n}-[(4-ethylsulfonylphenyl)methyl]-6-propan-2-yloxy-carbazole-3-carboxamide
COC(=O)C(/C#N)=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)\Nc3cccc4c(Cl)c[nH]c34	ENS	methyl (2z)-3-[(3-chloro-1h-indol-7-yl)amino]-2-cyano-3-{[(3s)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino}acrylate
CNC(=O)[C@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)OC(C)(C)C	ENT	3(r)-methylcarbamoyl-7-sulfoamino-3,4-dihydro-1h-isoquinoline-2-carboxylic acid tert-butyl ester
CCn1c2ccc(OC3CCCCC3)cc2c4cc(ccc14)C(=O)NCc5ccc(cc5)[S](=O)(=O)CC	ENU	6-cyclohexyloxy-9-ethyl-~{n}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCCC(=O)CF	ENV	(2r)-n-{3-[(5-fluoro-4-oxopentyl)amino]-3-oxopropyl}-2,4-dihydroxy-3,3-dimethylbutanamide
CC(C)(CO)[C@H](O)C(=O)NCCC(=O)NCCOC(=O)CF	ENW	2-({n-[(2s)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl fluoroacetate
CC\C=C\[C@@H](OC(N)=O)[C@@H](Cl)[C@H](O)CC(=O)[C@@H](O)[C@H](O)[C@H](C)\C(Cl)=C\C=C\C=C(C)\C=C\C=C\C(=O)O[C@@H]1C[C@H](CC[C@@H]1O)C(O)=O	ENX	enacyloxin iia
COc1ccc2cc(ccc2c1)C(=O)/C=C(O)/C(O)=O	ENY	(2z)-2-hydroxy-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid
C[C@H]1NN(C(=O)[C@@H]1c2ccccc2)c3ccccn3	ENZ	(4~{r})-5-methyl-4-phenyl-2-pyridin-2-yl-pyrazolidin-3-one
CCn1c2ccccc2c3cc(ccc13)C(=O)NCc4ccc(cc4)[S](=O)(=O)CC	EO0	9-ethyl-~{n}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
COc1cc2c([nH]c3nc(C)nc(Nc4nn(C)c5ccccc45)c23)cc1c6c(C)onc6C	EO1	7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-n-(1-methyl-1h-indazol-3-yl)-9h-pyrimido[4,5-b]indol-4-amine
CC(=C)C[C@H](N)C(O)=O	EO2	4,5-dehydro-l-leucine
CCCCCCCCCCCCCCCCCCCCCC(O)=O	EO3	docosanoic acid
COc1cc2c([nH]c3nc(C)nc(Nc4cc(nn4C)C5CC5)c23)cc1c6c(C)onc6C	EO4	n-(3-cyclopropyl-1-methyl-1h-pyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9h-pyrimido[4,5-b]indol-4-amine
C[C@H](Nc1ncnc2[nH]cc(c3cc(O)cc(N[S](C)(=O)=O)c3)c12)C4=Nn5ccc(C)c5C(=O)N4c6ccccc6	EO5	~{n}-[3-[4-[[(1~{s})-1-(5-methyl-4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7~{h}-pyrrolo[ 2,3-d]pyrimidin-5-yl]-5-oxidanyl-phenyl]methanesulfonamide
CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)C#N)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	EO6	(1r,2s)-2-[(n-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-l-leucyl)amino]-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO[S](N)(=O)=O)[C@@H](O)[C@H]3O	EO7	2-chloro-5'-o-sulfamoyladenosine
OC(=O)c1ccccc1C(=O)c2ccc(C(O)=O)c(c2)[N+]([O-])=O	EO8	4-(2-carboxyphenyl)carbonyl-2-nitro-benzoic acid
C[C@@H](NC(=O)c1c(F)cccc1F)[B-](O)(O)O	EO9	[(1s)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron
O=CNCCc1ccccc1	EOA	n-phenethyl-formamide
O[P](O)(=O)CC(=O)Nc1cccc(NC(=O)C[P](O)(O)=O)c1	EOB	{1,3-phenylenebis[imino(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)
CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C=O	EOC	(2~{s})-4-methyl-~{n}-[(2~{s})-1-oxidanylidene-3-[(3~{s})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{e})-3-phenylprop-2-enoyl]amino]pentanamide
CCCCC[C@@H]1O[C@@H]1CCCCCCCCCCC(O)=O	EOD	11-[(2r,3s)-3-pentyloxiran-2-yl]undecanoic acid
OC(=O)C[C@@H]1CCCN1	EOE	beta3-proline
CC(C)C[C@H](NC(=O)\C=C\c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O	EOF	(2~{s})-4-methyl-~{n}-[(2~{s})-1-oxidanylidene-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{e})-3-phenylprop-2-enoyl]amino]pentanamide
CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4ccccc4Cl	EOG	1-(2-chlorophenyl)-n,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CCO	EOH	ethanol
C[C@H](Cn1cnc2c(N)ncnc12)OC[P@@](S)(=O)O[P](O)(=O)O[P](O)(O)=O	EOI	[[(2r)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-sulfanyl-phosphoryl] phosphono hydrogen phosphate
Cc1nc2ccc(cc2n3c1nnc3c4ccccc4Cl)C(=O)NC56CC7CC(CC(C7)C5)C6	EOJ	1-(2-chlorophenyl)-4-methyl-n-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CC(=O)N=C1NN(C(C)=O)[C@@](C)(S1)c2ccccc2	EOK	(~{n}~{z})-~{n}-[(5~{s})-4-ethanoyl-5-methyl-5-phenyl-1,3,4-thiadiazolidin-2-ylidene]ethanamide
COc1cc(CC=C)ccc1O	EOL	2-methoxy-4-(prop-2-en-1-yl)phenol
CCOC[O-]	EOM	ethyloxymethoxyl
COc1ccccc1NC(=O)Nc2cc(ccc2O)[S](N)(=O)=O	EON	1-(2-methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea
COC(=O)N1CCCc2cc(NC(=O)[C@@H]3CC=CC[C@@H]3C(O)=O)ccc12	EOO	(1~{s},6~{r})-6-[(1-methoxycarbonyl-3,4-dihydro-2~{h}-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
O[P](O)(=O)CC(=O)NCCNC(=O)C[P](O)(O)=O	EOP	{ethane-1,2-diylbis[imino(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)
N[S](=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl	EOQ	4-chloranyl-~{n}-(2-hydroxyethyl)-2-[(phenylmethyl)amino]-5-sulfamoyl-benzamide
CN(C)c1cc2OCOc2cc1Sc3nc4c(N)nccc4n3CCNCC(C)(C)C	EOR	2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4cc(OCC(C)C)ccc4Cl	EOS	1-[2-chloro-5-(2-methylpropoxy)phenyl]-n,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
OCCNC(=S)Nc1ccc(C[C@@H](CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1	EOT	[(1-[(bis-carboxymethyl-amino)-methyl]-2-{4-[3-(2-hydroxy-ethyl)-thioureido]-pheny}-ethyl)-carboxymethyl-amino]-acetic acid
COC(=O)/C=C/C(=O)OC	EOU	dimethyl (~{e})-but-2-enedioate
Cc1c(O)c(CCC#C)ncc1CO[P](O)(O)=O	EOW	(6-but-3-ynyl-4-methyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate
CCO	EOX	ethyloxy group
CC(C)COc1ccc(Cl)c(c1)c2nnc3n2c4cc(ccc4nc3C)C(=O)NC56CC7CC(CC(C7)C5)C6	EOY	1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-n-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
OC(=O)c1cc(NC(=O)C[P](O)(O)=O)cc(NC(=O)C[P](O)(O)=O)c1	EOZ	3,5-bis[(phosphonoacetyl)amino]benzoic acid
C[C@H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(/C)=C/c3csc(C)n3	EP	epothilone a
CCOC(=O)[C@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O	EP0	n-[(3r)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-l-isoleucyl-l-proline
OCCN1CCN(CCC[S](O)(=O)=O)CC1	EP1	3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
COC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(O)=O	EP2	methyl n-[(2s)-4-{[(1s)-1-{[(2s)-2-carboxypyrrolidin-1-yl]carbonyl}-3-methylbutyl]amino}-2-hydroxy-4-oxobutanoyl]-l-leucylglycylglycinate
CN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	EP4	5'-deoxy-5'-(dimethylamino)adenosine
[NH3+]CCc1c[nH]c2ccc(OCC(=O)N3CCN(CC3)c4ccc(cc4)C#N)cc12	EP5	2-[5-[2-[4-(4-cyanophenyl)piperazin-1-yl]-2-oxidanylidene-ethoxy]-1~{h}-indol-3-yl]ethylazanium
CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@H]4C[C@@H](CCc5[nH]c6ccc(cc6n5)C(C)(C)C)C4	EP6	5'-[{cis-3-[2-(5-tert-butyl-1h-benzimidazol-2-yl)ethyl]cyclobutyl}(propan-2-yl)amino]-5'-deoxyadenosine
COc1ccc(Cl)c(c1)c2nnc3n2c4cc(ccc4nc3C)C(=O)NCC(C)C	EP7	1-(2-chloro-5-methoxyphenyl)-4-methyl-n-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
OC(=O)c1cnn(c2ccccc2)c1OCCCc3c[nH]c4ccccc34	EP8	5-[3-(1~{h}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)[C@H](O)C=O	EP9	n-[(benzyloxy)carbonyl]-l-leucyl-n-[(2s,3s)-3-hydroxy-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-l-leucinamide
CC\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CCCC(O)=O	EPA	5,8,11,14,17-eicosapentaenoic acid
C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(C)=C\c3csc(C)n3	EPB	7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-methyl-2-(2-methyl-thiazol-4-yl)vinyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
C[C@@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O	EPC	(1s)-1-[((1e)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylene)amino]ethylphosphonic acid
C[C@H]1CCCC(=C\C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(C)=C\c2csc(C)n2)/C	EPD	epothilone d
OCCN1CCN(CC1)CC[S](O)(=O)=O	EPE	4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid
OC[C@H]1O[C@H](OC[C@H]2CO2)[C@H](O)[C@@H](O)[C@@H]1O	EPG	(2r)-oxiran-2-ylmethyl alpha-d-glucopyranoside
CCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C\CC\C=C\CC\C=C\C)CO[P@@](O)(=O)OCCN	EPH	l-alpha-phosphatidyl-beta-oleoyl-gamma-palmitoyl-phosphatidylethanolamine
CCC1CCNCC1	EPI	4-ethylpiperidine
Clc1ccc(cn1)[C@H]2C[C@@H]3CC[C@H]2N3	EPJ	epibatidine
CCN1C(=O)c2scc(c3cccnc3)c2N=C1NC(C)C	EPK	3-ethyl-2-(propan-2-ylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimidin-4(3h)-one
CCO[P](=O)(OCC)Oc1ccc(OC)cc1	EPL	diethyl 4-methoxyphenyl phosphate
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(O)=O	EPM	n-palmitoyl-l-methionine
OCCCOc1ccc(cc1)[N+]([O-])=O	EPN	3-(4-nitro-phenoxy)-propan-1-ol
OC(=O)[C@@H]1O[C@H]1C(O)=O	EPO	(2r,3r)-oxirane-2,3-dicarboxylic acid
CN(C)C(=O)CC[C@H](N)C(=O)CF	EPQ	(4s)-4-amino-6-fluoro-n,n-dimethyl-5-oxohexanamide
CC(=C\c1ccccc1)/C=C2/SC(=S)N(CC(O)=O)C2=O	EPR	{5-[(2e)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
O[C@H]1[C@@H](CC(=C[C@H]1O[P](O)(O)=O)C(O)=O)OC(=C)C(O)=O	EPS	5-[(1-carboxyvinyl)oxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid
CCCCCCCc1ccc(O)cc1	EPT	heptanyl-p-phenol
CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C(O)=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	EPU	uridine-diphosphate-2(n-acetylglucosaminyl) butyric acid
CC(C)CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4cc(OC(C)(C)C)ccc4Cl	EPV	1-(5-tert-butoxy-2-chlorophenyl)-4-methyl-n-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](C(C)C)C(O)=O)C(C)C)C(O)=O	EPW	cystargolide b-bound form
N[C@@H](CCC(=O)N[C@@H](CS[C@@H](CO)COc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O	EPY	1-hydroxy-2-s-glutathionyl-3-para-nitrophenoxy-propane
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(O)=O	EPZ	(2r)-2-{[(2r,3r,4r,5s,6r)-3-(acetylamino)-2-{[(s)-{[(r)-{[(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-4-yl]oxy}propanoic acid
Nc1cc(O)c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1	EQ0	[(2~{r},3~{s},4~{r},5~{r})-5-(5-azanyl-7-oxidanyl-imidazo[4,5-b]pyridin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7C(=O)NC(=Nc67)N)[C@@H](O)[C@H]3O	EQ1	2-amino-1-[(r)-{[(2r,3s,4r,5r)-5-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(s)-{[(2r,3s,4r,5r)-5-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1h-imidazol-3-ium
CC(=O)c1nc(cc2c1[nH]c3ccccc23)C(O)=O	EQ2	1-ethanoyl-9~{h}-pyrido[3,4-b]indole-3-carboxylic acid
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)C[C@H](O)C1	EQ3	(3'r)-3'-hydroxy-beta,beta-caroten-4-one
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)n4ccnc4N)[C@@H](O)[C@H]3O	EQ4	5'-o-[(r)-(2-amino-1h-imidazol-1-yl)(hydroxy)phosphoryl]guanosine
OC(=O)CCn1ccc2ccccc12	EQ5	3-indol-1-ylpropanoic acid
CC(C)CC(=O)C1=C(Nc2ccc(Cl)cc2Cl)Nc3c(Cl)ccc(c3C1=O)[N+]([O-])=O	EQ7	8-chloro-2-(2,4-dichloroanilino)-3-(3-methylbutanoyl)-5-nitroquinolin-4(1h)-one
FC(F)(F)c1cc([NH+]=O)c2SC(=NC(=O)c2c1)N3CCN(CC3)[S](=O)(=O)C4CCCCC4	EQ8	[2-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxidanylidene-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]-oxidanylidene-azanium
Cc1onc(n1)c2ccc(OCCCCCN3CCN(C3=O)c4ccnc(N)c4)cc2	EQ9	1-(2-azanylpyridin-4-yl)-3-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]pentyl]imidazolidin-2-one
OC(=O)\C(O)=C\C(=O)c1ccccc1F	EQA	(2z)-4-(2-fluorophenyl)-2-hydroxy-4-oxobut-2-enoic acid
CC[C@H](C)[C@@H]([C@@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OCc1ccccc1)C(O)=O	EQB	(2~{s},3~{s})-3-methyl-2-[(1~{r})-2-[[(2~{s})-3-methyl-1-[[(2~{s})-3-methyl-1-oxidanylidene-1-phenylmethoxy-butan-2-yl] amino]-1-oxidanylidene-butan-2-yl]amino]-1-oxidanyl-2-oxidanylidene-ethyl]pentanoic acid
COc1cc(C[C@@H]2[C@H](COC2=O)Cc3ccc(OC)c(OC)c3)ccc1O	EQC	arctigenin
Oc1cc(O)c(Cl)c(CCc2nccn2Cc3ccccc3)c1Cl	EQD	5-[2-(1-benzyl-1h-imidazol-2-yl)ethyl]-4,6-dichlorobenzene-1,3-diol
CC(C)[C@H](NC(=O)[C@H](O)[C@H](C(C)C)C(O)=O)C(=O)N[C@@H](C(C)C)C(=O)OCc1ccccc1	EQE	(2~{s},3~{r})-4-[[(2~{s})-3-methyl-1-[[(2~{s})-3-methyl-1-oxidanylidene-1-phenylmethoxy-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-2-propan-2-yl-butanoic acid
C[C@H]1[C@@H](C)C(=O)N(Nc2ccc(c(Cl)n2)C(F)(F)F)C1=O	EQF	(3~{r},4~{s})-1-[[6-chloranyl-5-(trifluoromethyl)pyridin-2-yl]amino]-3,4-dimethyl-pyrrolidine-2,5-dione
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(N)=N)NC(=O)OCc1ccccc1)C2CCCCC2)[C@@H](O)CC(=O)NCCc3ccccc3	EQG	benzyl [(6s,7s,10s,13s,18z)-18-amino-10-cyclohexyl-6-hydroxy-18-imino-7-(2-methylpropyl)-4,9,12-trioxo-1-phenyl-16-oxa-3,8,11,17-tetraazaoctadecan-13-yl]carbamate
Nc1ncc(nc1[C@H]2CC[C@H](CC2)C(O)=O)c3sccc3C4CC4	EQH	cis-4-[3-amino-6-(3-cyclopropylthiophen-2-yl)pyrazin-2-yl]cyclohexanecarboxylic acid
C[C@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]1CCC2=O	EQI	equilin
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CCCNC(N)=N)C(O)=O)c1O	EQJ	(e)-n~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-l-arginine
COc1ncnc(OC)c1C(=O)Nc2sc(c3ccnc(c3)C(C)(C)C#N)c(n2)C(F)(F)F	EQK	n-[5-[2-(2-cyanopropan-2-yl)pyridin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxy-pyrimidine-5-carboxamide
OC(=O)c1ccc2C(=O)NC(=O)c3ccc(C(O)=O)c1c23	EQL	1,3-bis(oxidanylidene)benzo[de]isoquinoline-6,7-dicarboxylic acid
COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H](C(=O)NCC=C)C(C)(C)C)Cc2ccc(Br)cc2)C(C)(C)C	EQM	methyl n-[(2s)-1-[2-[(4-bromophenyl)methyl]-2-[(4r)-5-[[(2s)-3,3-dimethyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-(phenylmethyl)pentyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc3ccc(cc3)C(O)=O	EQN	4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid
CC1(C)CC=C(C#Cc2ccccc2)c3cc(/C=C/c4ccc(cc4)C(O)=O)ccc13	EQO	4-{(e)-2-[5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-yl]ethenyl}benzoic acid
CC(=O)N[C@@H]1[C@@H](O)C[C@H](O[C@H]1[C@H](O)[C@H](O)CO)[P](O)(O)=O	EQP	(1r)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-d-glycero-d-galacto-octitol
[Ru].N#Cc1cc2nc3c4cccnc4c5ncccc5c3nc2cc1C#N.c6cnc7c(ccc8nccnc78)n6.c9cnc%10c(ccc%11nccnc%10%11)n9	EQQ	ruthenium (bis-(tetraazaphenanthrene)) (11,12-dicyano-dipyridophenazine)
OC(=O)CCC1=NN2c3ccccc3N(CC(O)=O)C2=NC1=O	EQR	3-[5-(2-hydroxy-2-oxoethyl)-3-oxidanylidene-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)C#N)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	EQS	(1s,2s)-2-[(n-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-l-leucyl)amino]-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Nc1n[nH]c2cccc(Cl)c12	EQT	4-chloranyl-1~{h}-indazol-3-amine
C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O	EQU	equilenin
C[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@@H](OC=C2C(O)=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O	EQV	loganic acid
Clc1cnc(NC2CCOCC2)nc1	EQW	5-chloranyl-~{n}-(oxan-4-yl)pyrimidin-2-amine
Cc1nn2c(NNC(=O)CCC(O)=O)nc3ccccc3c2n1	EQX	4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic acid
COC(=O)c1c(nc2ncnn2c1c3cc(F)cc(F)c3)c4cccnc4	EQY	methyl 7-(3,5-difluorophenyl)-5-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
COCCN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl	EQZ	6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3~{h}-isoindol-1-one
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(=O)OC[C@@H](O)[C@@H](O)CO	ER0	[(2~{r},3~{s})-2,3,4-tris(oxidanyl)butyl] (5~{r},9~{r},13~{r})-5,9,13,17-tetramethyloctadecanoate
S1[Fe]S[Fe]S[Fe]S[Fe]1	ER2	fe4s4
[Er+3]	ER3	erbium (iii) ion
COCCCOc1ccc(C#C[C@@]2(O)CN3CCC2CC3)c(Cc4ccccc4)n1	ER4	(3r)-3-{[2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl]ethynyl}-1-azabicyclo[2.2.2]octan-3-ol
N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccc(cc2)C(O)=O)c(F)c1NC3CCCCCCCCCCC3	ER5	4-[2-[3-(cyclododecylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid
OC(=O)[C@@H]1CCCN(C1)c2nc3ccccc3n4cccc24	ER6	(3r)-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxylic acid
CC(=O)c1c(C)nc2ncnn2c1c3cccc(F)c3	ER7	1-[7-(3-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one
CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl	ER8	~{n}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{h}-isoindol-2-yl]ethanamide
OC(=O)c1cccc(NC(=O)c2[nH]c(nn2)n3cnnc3)c1	ER9	3-[[5-(1,2,4-triazol-4-yl)-4h-1,2,4-triazol-3-yl]carbonylamino]benzoic acid
CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NC(=O)CCCCC\C=C/CCCCCC\C=C\C=C\CCCCC	ERA	(7z,15e,17e)-n-[(2s,3s,4e)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C	ERB	erythromycin b
COc1cc(CCNC[C@H](O)c2ccc(O)c3NC(=O)C=Cc23)ccc1OCCCS	ERC	8-hydroxy-5-[(1r)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1h)-one
Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccc(O)c(O)c3	ERD	(2s)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4h-chromen-4-one
C[C@@H]1O[C@@H](O)C[C@](C)(N)[C@H]1O	ERE	4-epi-vancosamine
OB(Cn1cc(nn1)c2cscc2)O[P](O)(O)=O	ERF	phosphonooxy-[(4-thiophen-3-yl-1,2,3-triazol-1-yl)methyl]borinic acid
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ERG	ergosterol
Cc1cc(C)cc(O)c1	ERH	3,4-dimethylphenol
C[C@@H]1O[C@@H](O)C[C@](C)(O)[C@H]1OC(C)=O	ERI	3-c-methyl-4-o-acetyl-alpha-l-olivopyranose
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c2ncnc3c4cscc4	ERJ	9-beta-d-ribofuranosyl-6-(thiophen-3-yl)-9h-purine
C[C@@H](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5	ERK	2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{h}-isoindol-2-yl]-~{n}-[(1~{r})-1-phenylethyl]ethanamide
CCCC[C@H](N)[C@@H](O)[S](O)(=O)=O	ERL	(1s,2s)-2-azanyl-1-oxidanyl-hexane-1-sulfonic acid
CN1C[C@@H](C=C2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O	ERM	ergotamine
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O	ERN	(3r,4s,5s,6r,7r,9r,10s,11s,12r,13s,14r)-10-amino-6-{[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2h-py ran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2h-pyran-2-yl]oxy }-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one
OC(=O)C1=C(C=C)C(=O)NC(=O)N1	ERO	5-ethenyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(ncnc23)C#Cc4ccc(cc4)c5ccccc5	ERP	6-[([1,1'-biphenyl]-4-yl)ethynyl]-9-beta-d-ribofuranosyl-9h-purine
COc1cc(cc(OC)c1OC)c2ccnc3cc(nn23)c4ccc5n(C)ccc5c4	ERR	2-(1-methylindol-5-yl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(ncnc23)N4CCN(CC4)c5ccccc5	ERS	(2r,3s,4r,5r)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)-9h-purin-9-yl]tetrahydrofuran-3,4-diol
CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3[C@H]1C(=O)OC	ERT	methyl (4r)-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-beta-d-ribo-hexopyranosyl]oxy}-1h,2h,3h,4h,6h,11h-tetracene-1-carboxylate
CCCCCCCC\C=C/CCCCCCCCCCCC(N)=O	ERU	(13z)-docos-13-enamide
Cc1cnc2n(c1)ncc2C(N)=O	ERV	6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CN(C(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(C)(C)C	ERW	~{n}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{h}-isoindol-2-yl]-~{n}-methyl-ethanamide
COc1cc(cc(OC)c1OC)c2ccnc3cc(nn23)c4ccc(C)cc4	ERX	2-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	ERY	erythromycin a
Cn1ncc(Nc2ncc(C)cn2)c1C	ERZ	~{n}-(1,5-dimethylpyrazol-4-yl)-5-methyl-pyrimidin-2-amine
Nc1[nH]c2c(O)cccc2n1	ES0	2-amino-1h-benzimidazol-7-ol
Oc1ccnc2ccccc12	ES1	quinolin-4-ol
Clc1ccc2CC(=O)Nc2c1	ES2	6-chloro-1,3-dihydro-2h-indol-2-one
Brc1c[nH]cn1	ES3	4-bromo-1h-imidazole
Clc1ncnc2[nH]cnc12	ES4	6-chloro-9h-purine
Nc1ccc2ncccc2c1	ES5	quinolin-6-amine
OC(=O)C1=CC=CNC1=O	ES6	2-oxo-1,2-dihydropyridine-3-carboxylic acid
Cn1c(N)nc2ccccc12	ES7	1-methyl-1h-benzimidazol-2-amine
OC(=O)CON=C1c2ccccc2c3ccccc13	ES8	[(9h-fluoren-9-ylideneamino)oxy]acetic acid
Clc1ccc2[nH]cnc2c1	ES9	5-chloro-1h-benzimidazole
CC[S](O)(=O)=O	ESA	ethanesulfonic acid
CCN=C1C=C(C[C@H](N)C(O)=O)C(=O)C=C1O	ESB	3-[(3e)-3-(ethylimino)-4-hydroxy-6-oxocyclohexa-1,4-dien-1-yl]-l-alanine
CCSCC[C@H](N)C(O)=O	ESC	2-amino-4-ethyl sulfanyl butyric acid
NCCSCC(O)=O	ESD	(2-amino-ethylsulfanyl)-acetic acid
C[C@]12CC[C@H](C[C@H]1CC[C@@H]2O)c3ccc(O)cc3	ESE	(1s,3ar,5r,7as)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1h-inden-1-ol
CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc12	ESF	(2s)-2-hydroxy-3-methyl-n-[(2s)-1-[[(5s)-3-methyl-4-oxo-2,5-dihydro-1h-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide
CCN1C(=O)C[C@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C1=O	ESG	l-gamma-glutamyl-s-[(3s)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-l-cysteinylglycine
CC(C)[C@@H]1[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C(=O)N1Cc4ccc(Cl)cc4)c5ccc(cc5)C(N)=N	ESH	4-[(1r,3as,4r,8as,8br)-2-(4-chlorobenzyl)-1-isopropyl-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
NC(=[NH2+])c1sc2cccc(I)c2c1	ESI	4-iodobenzo[b]thiophene-2-carboxamidine
OC(=O)[C@H]1CSC(=N1)c2sc3cc(O)ccc3n2	ESJ	(4s)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
OC[C@@H](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5	ESK	2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{h}-isoindol-2-yl]-~{n}-[(1~{s})-2-oxidanyl-1-phenyl-ethyl]ethanamide
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O	ESL	estriol
COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O	ESM	1,3,5(10)-estratrien-2,3,17-beta-triol 2-methyl ether
C[C@@H](N1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(=O)N[C@H](CO)c5cccc(C)c5	ESN	(2~{r})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{h}-isoindol-2-yl]-~{n}-[(1~{s})-1-(3-methylphenyl)-2-oxidanyl-ethyl]propanamide
C[C@]12CC[C@H]3[C@@H](CCc4cc(O[P](O)(O)=O)ccc34)[C@@H]1CCC2=O	ESO	o3-phosphonoestrone
NC(=[NH2+])c1sc2ncccc2c1	ESP	thieno[2,3-b]pyridine-2-carboxamidine
Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CCN5CCOCC5)C(=O)c4c3	ESQ	6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{h}-isoindol-1-one
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CCC2=O	ESR	5-alpha-estran-3,17-dione
CC(C)C[C@H](NC(=O)OC1CC2(C1)CN(C2)[S](C)(=O)=O)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	ESS	(1r,2s)-2-[(n-{[(2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-l-leucyl)amino]-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O	EST	estradiol
CCC(C)(C)N=C(NC#N)Nc1cccnc1	ESV	1-cyano-2-(2-methylbutan-2-yl)-3-pyridin-3-yl-guanidine
CC(C)(NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5	ESW	2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{h}-isoindol-2-yl]-~{n}-(2-phenylpropan-2-yl)ethanamide
NC(=[NH2+])c1sc2ccccc2c1	ESX	benzo[b]thiophene-2-carboxamidine
CC[C@H](C)[C@H](C=O)[C@@H](O)C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc2ccccc2	ESY	benzyl n-[(benzyloxy)carbonyl]-l-alanyl-n~6~-[(2r,3s,4s)-3-formyl-2-hydroxy-4-methylhexanoyl]-l-lysinate
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](Br)[C@@H]2O	ESZ	(14beta,16alpha,17alpha)-16-bromoestra-1,3,5(10)-triene-3,17-diol
CC[n+]1c2cc(N)ccc2c3ccc(N)cc3c1c4ccccc4	ET	ethidium
COc1ccc2[nH]cc(CCC(O)=O)c2c1	ET0	3-(5-methoxy-1h-indol-3-yl)propanoic acid
COc1ccc(cc1)[S](=O)(=O)n2cc(CCC(O)=O)c3cc(OC)ccc23	ET1	3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1h-indol-3-yl}propanoic acid
Nc1[nH]c2cc(F)ccc2n1	ET2	6-fluoro-1h-benzimidazol-2-amine
CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC	ET3	2-[2-ethyl-6-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]carbonyl-3,5-bis(oxidanyl)phenyl]-~{n},~{n}-bis(2-methoxyethyl)ethanamide
CC(=C/C=C/C=C(C)/C=C/C=C(C)/C#CC1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C	ET4	(1~{r})-3,5,5-trimethyl-4-[(1~{e},3~{e},5~{e},7~{e},9~{e},11~{e},13~{e},15~{e})-3,7,12,16-tetramethyl-18-[(4~{r})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]cyclohex-3-en-1-ol
NC[C@@H]1C=C([C@H](CN1C(O)=O)NO[S](O)(=O)=O)c2ocnc2	ET5	(3~{r},6~{s})-6-(aminomethyl)-4-(1,3-oxazol-5-yl)-3-(sulfooxyamino)-3,6-dihydro-2~{h}-pyridine-1-carboxylic acid
CC(C)C[C@H](NC(=O)OC1CC2(C1)CN(C2)[S](C)(=O)=O)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	ET6	(1s,2s)-1-hydroxy-2-{[n-({[2-(methanesulfonyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-l-leucyl]amino}-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CCN1C(=O)c2ccccc2Sc3cc(NC(=O)Cc4ccc(F)cc4)ccc13	ET7	~{n}-(5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)-2-(4-fluorophenyl)ethanamide
[nH]1nc(c2ccccc2)c3cc(ccc13)c4ccncc4	ET8	3-phenyl-5-(pyridin-4-yl)-1h-indazole
NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C3=C)c2N1	ET9	[[(1r,3s,5s)-3-(2-azanyl-6-oxidanylidene-3h-purin-9-yl)-2-methylidene-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphory l] phosphono hydrogen phosphate
NCCO	ETA	ethanolamine
CNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	ETB	ethyl coenzyme a
CC[C@@H]1Cc2cc(O)ccc2C3=C1c4ccc(O)cc4C[C@H]3CC	ETC	(r,r)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol
C#C	ETD	ethenylene group
COCCOCCOCCOCCO	ETE	2-{2-[2-2-(methoxy-ethoxy)-ethoxy]-ethoxy}-ethanol
OCC(F)(F)F	ETF	trifluoroethanol
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCOCCOCCNC(=O)[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4	ETG	(3s,5s,7s)-n-(2-{2-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethoxy]ethoxy}ethyl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
[CH2]C	ETH	ethyl group
CCI	ETI	iodoethane
CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N3CCCC3=O)C#N	ETJ	(3s,4r)-2,2-dimethyl-3-oxidanyl-4-(2-oxidanylidenepyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccc(cc2)C(O)=O)c(F)c1NC3CCCCCCC3	ETK	4-[2-[3-(cyclooctylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid
Clc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[C@@H]3C(=O)Nc4ccc5[nH]ncc5n4	ETL	1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-n-1h-pyrazolo[4,3-b]pyridin-5-yl-d-prolinamide
C[N+](C)(C)CCS	ETM	2-(trimethylammonium)ethyl thiol
CCNC	ETN	methylethylamine
CCOC=O	ETO	ethoxycarbonyl group
OB(O)c1cccc(N[S](=O)(=O)c2scc(c2)[S](=O)(=O)c3ccccc3)c1	ETP	3-(4-benzenesulfonyl-thiophene-2-sulfonylamino)-phenylboronic acid
CCN1CCC[C@H]1CNC(=O)c2c(O)c(CC)cc(Cl)c2OC	ETQ	3-chloro-5-ethyl-n-{[(2s)-1-ethylpyrrolidin-2-yl]methyl}-6-hydroxy-2-methoxybenzamide
CCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	ETR	n-ethyl retinamide
CCN[C@H]1C[C@H](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O	ETS	(4s-trans)-4-(ethylamino)-5,6-dihydro-6-methyl-4h-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide
CC(=O)N[C@@H]1[C@@H](O)C(=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)C/C=C/c2ccc(C)cc2	ETT	5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2e)-3-(4-methylphenyl)prop-2-en-1-yl]-d-glycero-d-galacto-non-2-enonic acid
C[C@H]1N(CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(Cl)n5n4)CCN(C)C1=O	ETU	(3r)-4-(2-{4-[1-(3-chloro[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidinyl]phenoxy}ethyl)-1,3-dimethyl-2-piperazinone
NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2	ETV	4-amino-5-fluoro-1-[(2r,5s)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1h)-one
Cc1ccc(CNC(=O)c2ccc(c(c2)C(O)=O)C3=C4C=CC(=O)C=C4Oc5cc(O)ccc35)cc1	ETW	5-[(4-methylphenyl)methylcarbamoyl]-2-(6-oxidanyl-3-oxidanylidene-4~{h}-xanthen-9-yl)benzoic acid
CCOCCO	ETX	2-ethoxyethanol
CCc1ccc(O)cc1	ETY	4-ethylphenol
CCOCC	ETZ	diethyl ether
[Eu++]	EU	europium ion
CC(C)[C@H](NC(N)=[NH2+])C(O)=O	EU0	1-[(2~{s})-3-methyl-1-oxidanylidene-butan-2-yl]guanidine
COc1ncc(COc2ccc(cc2)C3=CCN(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)C(=O)C3)cc1Cl	EU1	(2r)-4-[4-{4-[(5-chloro-6-methoxypyridin-3-yl)methoxy]phenyl}-2-oxo-3,6-dihydropyridin-1(2h)-yl]-n-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
Clc1cnc(NC2CCOCC2)nc1c3ccc4CNC(=O)c4c3	EU2	6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one
[Eu+3]	EU3	europium (iii) ion
CC(C)n1nc(C#Cc2cccc3cc(ncc23)c4cccc(c4)C(F)(F)F)c5c(N)ncnc15	EU4	1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)N[S](=O)(=O)Cc3ccccc3	EU5	(2~{s})-~{n}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{s})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
C[C@H](N)C12CC3CC(CC(C3)C1)C2	EU7	(1s)-1-[(3r,5r,7r)-tricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-amine
N[C@H](CC[S@@+](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)Cc4ccccc4[N](=O)=O)C(O)=O	EU9	[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3r)-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(2-nitrophenyl)methyl]sulfanium
NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc5ccc(C[C@@H](N[S](=O)(=O)c6ccccc6)C(=O)N2)cc5)cc3)cc1	EUA	(6s,9r,19s,22r)-n-{[4-(aminomethyl)phenyl]methyl}-22-[(benzenesulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide
Nc1sc2cc(OCc3ccc(cc3)C#N)ccc2n1	EUB	4-[(2-azanyl-1,3-benzothiazol-6-yl)oxymethyl]benzenecarbonitrile
C[C@@H]1CCC[C@]2(C)CC[C@@H](C[C@@H]12)C(C)=C	EUD	eudesmane cation
C[S](=O)(=O)c1ccc2nc(N)sc2c1	EUE	6-methylsulfonyl-1,3-benzothiazol-2-amine
CCSSc1sc2ccccc2n1	EUF	2-(ethyldisulfanyl)-1,3-benzothiazole
COc1cc(\C=C\C)ccc1O	EUG	2-methoxy-4-[(1e)-prop-1-en-1-yl]phenol
Nc1sc2cc(SC(F)(F)F)ccc2n1	EUH	6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-amine
OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[C@@H]4CCCCN4	EUI	[3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]phenyl]-[3-oxidanyl-3-[(2s)-piperidin-2-yl]azetidin-1-yl]methanone
CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC	EUJ	(2r)-3-{[(s)-hydroxy{[(1s,2r,3r,4s,5s,6r)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate
Nc1sc2cc(SCc3ccc(Cl)c(Cl)c3)ccc2n1	EUK	6-[(3,4-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-2-amine
Brc1ccccc1C(=O)Nc2ncnc3sc4CCCCc4c23	EUL	2-bromanyl-n-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzamide
Nc1ccccc1NC(=O)c2ccc(NCC(=O)NCc3ccc(cc3)[S](N)(=O)=O)cc2	EUM	~{n}-(2-aminophenyl)-4-[[2-oxidanylidene-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzamide
CC1=Nc2ccc(c(C)c2C(=O)N1)c3ccnc4ccccc34	EUN	2,5-dimethyl-6-quinolin-4-yl-3~{h}-quinazolin-4-one
CNc1cc(nc(n1)[S](C)(=O)=O)c2ccc3[nH]ccc3c2	EUO	6-(1h-indol-5-yl)-n-methyl-2-methylsulfonyl-pyrimidin-4-amine
NC[C@H](O)[C@H](N)C(O)=O	EUP	4-amino-l-allothreonine
CCC(=O)NCCn1cc(CNCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)nn1	EUQ	2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{n}-methyl-benzamide
OCc1[nH]c(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2F)c(Cl)n1	EUR	4-chloranyl-n-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-2-(hydroxymethyl)-1h-imidazole-5-carboxamide
CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(=CC[C@H]3N)CN)[C@@H](N)C[C@H]2N[S](C)(=O)=O	EUS	n-[(1r,2s,3s,4r,5s)-5-amino-4-{[(2s,3r)-3-amino-6-(aminomethyl)-3,4-dihydro-2h-pyran-2-yl]oxy}-2-{[3-deoxy-4-c-methyl-3-(methylamino)-beta-l-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]methanesulfonamide
Fc1cc(F)cc(c1)N2[C@@H](CCN3C(=O)C=C(N=C23)N4CCOCC4)C(F)(F)F	EUT	(8s)-9-[3,5-bis(fluoranyl)phenyl]-2-morpholin-4-yl-8-(trifluoromethyl)-7,8-dihydro-6h-pyrimido[1,2-a]pyrimidin-4-one
CCCNc1cc(nc(n1)[S](C)(=O)=O)c2ccc3n(CCCN(C)C)ccc3c2	EUU	6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-n-propyl-pyrimidin-4-amine
CCC(=O)NCCNC1=C(NCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)C(=O)C1=O	EUW	2-[[2-[[4-[[[3,4-bis(oxidanylidene)-2-[2-(propanoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]phenyl]amino]-5-chloranyl-pyrimidin-4-yl]amino]-~{n}-methyl-benzamide
CC(C)n1c2cc(Nc3ccnc(n3)c4cnn(c4)[S](=O)(=O)C5CC5)ncc2c6c(OCC(F)(F)F)cc(cc16)N7CCN(C)CC7	EUX	n-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-[2,2,2-tris(fluoranyl)ethoxy]pyrido[4,3-b]indol-3-amine
C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)[S](C)(=O)=O	EUY	(2r)-n-hydroxy-2-methyl-2-(methylsulfonyl)-4-{2-oxo-4-[4-(2h-1,2,3-triazol-2-yl)phenyl]pyridin-1(2h)-yl}butanamide
CCCC1=CC(=O)NC(=N1)N	EV0	2-amino-6-propylpyrimidin-4(3h)-one
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC	EV1	1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline
Nc1nc2ccccc2nc1N3CCCC3	EV2	3-pyrrolidin-1-ylquinoxalin-2-amine
Nc1nc2cc(Cl)ccc2n1CCCO	EV3	3-(2-amino-5-chloro-1h-benzimidazol-1-yl)propan-1-ol
CN(C1CCCCC1)C(=O)CCCn2c(N)nc3cc(Cl)ccc23	EV4	4-(2-amino-5-chloro-1h-benzimidazol-1-yl)-n-cyclohexyl-n-methylbutanamide
CC[C@@H](CC(=O)NCC1CCCCC1)n2c(N)nc3cc(Cl)ccc23	EV5	(3s)-3-(2-amino-5-chloro-1h-benzimidazol-1-yl)-n-(cyclohexylmethyl)pentanamide
CC[C@@H](CC(=O)NC1C2CC3CC(C2)CC1C3)n4c(N)nc5cc(Cl)ccc45	EV6	(3s)-3-(2-amino-5-chloro-1h-benzimidazol-1-yl)-n-[(1r,3s,5r,7r)-tricyclo[3.3.1.1~3,7~]dec-2-yl]pentanamide
OC(=O)c1cc(ccc1Oc2ccc3ccccc3c2)c4c[nH]nc4	EV7	2-[(naphthalen-2-yl)oxy]-5-(1h-pyrazol-4-yl)benzoic acid
COC(=O)C1CCN(CC1)C(=O)c2ccc(CNC(=O)c3ccc4nc(N)sc4c3)cc2	EV8	methyl 1-[4-[[(2-azanyl-1,3-benzothiazol-6-yl)carbonylamino]methyl]phenyl]carbonylpiperidine-4-carboxylate
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@@H](O)COC(=O)[C@@H](N)CCCCN)OC(=O)CCCCCCCCCCCCCCC	EV9	[(2~{r})-3-[[(2~{s})-3-[(2~{s})-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] hexadecanoate
O[C@H]1[C@H](O)[C@H](NC(=O)[C@@H]1O)C(O)=O	EVA	(2s,3r,4s,5r)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid
Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc8cc(cc(Cc9cc(cc(Cc1cc(c2)[S](O)(=O)=O)c9O)[S](O)(=O)=O)c8O)[S](O)(=O)=O)c7O)[S](O)(=O)=O)c6O)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O	EVB	sulfonato-calix[8]arene
CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCN(C)CC4)c(OCCN5CCOCC5)c3)n2	EVC	n-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morpholin-4-ylethoxy)phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
N[S](=O)(=O)c1oc2ccccc2c1	EVD	1-benzofuran-2-sulfonamide
N[S](=O)(=O)c1[nH]c2ccccc2n1	EVE	1h-benzimidazole-2-sulfonamide
N[S](=O)(=O)c1sc2ccccc2n1	EVF	1,3-benzothiazole-2-sulfonamide
N[S](=O)(=O)c1occc1	EVG	furan-2-sulfonamide
N[S](=O)(=O)c1[nH]ccn1	EVH	1h-imidazole-2-sulfonamide
N[S](=O)(=O)c1sccn1	EVI	1,3-thiazole-2-sulfonamide
N[S](=O)(=O)c1sccc1	EVJ	thiophene-2-sulfonamide
CC(C)Nc1cc(c(Cl)cn1)c2c[nH]c(c2)C(=O)N[C@H](CO)c3cccc(Cl)c3	EVK	4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{n}-[(1~{s})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{h}-pyrrole-2-carboxamide
CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)n2	EVL	n-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
Cc1ncc(CO[P](O)(O)=O)c(C=N[C-](CO)C(O)=O)c1O	EVM	l-serine, n-[[3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]methylene]
COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]6OCO[C@@H]46)O[C@H]3[C@H]2O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]7O[C@H](C)[C@H](OC)[C@H](O[C@@H]8O[C@H](C)[C@H]9O[C@]%10(C[C@@H](O)[C@H](O[C@H]%11C[C@@H](O[C@@H]%12C[C@@](C)([C@@H](OC)[C@H](C)O%12)[N+]([O-])=O)[C@H](OC(=O)c%13c(C)c(Cl)c(O)c(Cl)c%13OC)[C@@H](C)O%11)[C@@H](C)O%10)O[C@]9(C)[C@@H]8O)[C@H]7O	EVN	(2r,3r,4r,6s)-6-{[(2r,3ar,4r,4'r,5's,6s,6'r,7s,7ar)-6-{[(2s,3r,4r,5s,6r)-2-{[(2r,3s,4s,5s,6s)-6-({(2r,3as,3a'r,6s,7r,7' r,7as,7a's)-7'-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-7-hydroxyoctahydro-4h-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl}ox y)-4-hydroxy-5-methoxy-2-(methoxymethyl)tetrahydro-2h-pyran-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyltetrahydro-2h-pyran-4-yl]oxy}-4',7-dihydroxy-4,6',7a-trimethyloctahydro-4h-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-4-{[(2r,4s,5r, 6s)-5-methoxy-4,6-dimethyl-4-nitrotetrahydro-2h-pyran-2-yl]oxy}-2-methyltetrahydro-2h-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate (non-preferred name)
O=C/1Nc2ccccc2C/1=C/c3cccnc3	EVO	(3e)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2h-indol-2-one
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26	EVP	(5s,5ar,8ar,9r)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-o-[(1r)-ethylidene]-beta-d-glucopyranoside
COc1cccc(c1)[C@@H](C)NC(=O)CN2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl	EVQ	2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{h}-isoindol-2-yl]-~{n}-[(1~{r})-1-(3-methoxyphenyl)ethyl]ethanamide
CCN[S](=O)(=O)c1ccccc1Nc2nc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)ncc2CCc6cc(OC)cc(OC)c6	EVR	2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]pyrimidin-4-yl]amino]-n-ethyl-benzenesulfonamide
C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@@H]3C=O	EVS	16-epi-vellosimine
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O	EVT	(2~{s})-2-[[(4~{s})-4-(hexadecanoylamino)-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid
NCc1ccc(cc1)c2ccccc2N3CCNC(=O)C3	EVU	4-[2-[4-(aminomethyl)phenyl]phenyl]piperazin-2-one
CCCCC[C@H]([C@@H](CC)N(O)C=O)C(=O)NCNC(=O)c1oc(cc1)c2ccc(C(=O)N[C@@H](CC(O)=O)C(O)=O)c(OCC)c2	EVV	n-(2-ethoxy-4-{5-[({[(2r)-2-{(1r)-1-[formyl(hydroxy)amino]propyl}heptanoyl]amino}methyl)carbamoyl]furan-2-yl}benzene-1-carbonyl)-l-aspartic acid
Nc1sc2cc(ccc2n1)C(=O)NC(c3ccccc3)c4ccccc4	EVW	2-azanyl-~{n}-(diphenylmethyl)-1,3-benzothiazole-6-carboxamide
CCCCCCCC[C@H](CCCCCC)C(=O)N[C@H]1CCOC1=O	EVY	(2s)-2-hexyl-n-[(3s)-2-oxooxolan-3-yl]decanamide
COC(=O)C1CCN(CC1)C(=O)c2ccc(CSc3ccc4nc(N)sc4c3)cc2	EVZ	methyl 1-[4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]phenyl]carbonylpiperidine-4-carboxylate
COc1ccc(cc1)[S](=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)ccc(Cl)c3n2C	EW0	7-chloranyl-4-[(3-methoxyphenyl)amino]-n-(4-methoxyphenyl)sulfonyl-1-methyl-indole-2-carboxamide
Cc1cc2n(cnc2c(N)n1)[C@@H]3CN(C3)C(=O)c4ccn(C[C@H]5CCN(CC5)[C@@H]6CCCCC=C6)c4	EW1	[3-(4-amino-6-methyl-1h-imidazo[4,5-c]pyridin-1-yl)azetidin-1-yl][1-({1-[(1r)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl )-1h-pyrrol-3-yl]methanone
Clc1[nH]c2ccccc2c1c3nn(cc3Cn4ccnc4)c5ccccc5	EW2	2-chloranyl-3-[4-(imidazol-1-ylmethyl)-1-phenyl-pyrazol-3-yl]-1~{h}-indole
O[C@H]1[C@@H](F)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2CCC(=O)NC2=O	EW3	[(2~{r},3~{r},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)-1,3-diazinan-1-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Cc1cc2n(cnc2c(N)n1)[C@@]3(C)CN(C3)C(=O)c4ccn(C[C@@H]5CCN(CC5)[C@@H]6CCCCC=C6)c4	EW4	[3-(4-amino-6-methyl-1h-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1r)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1h-pyrrol-3-yl]methanone
O=C(NCc1ccncc1)c2cn(nc2c3ccncc3)c4ccccc4	EW5	1-phenyl-3-pyridin-4-yl-~{n}-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
C[C@](N)(CO)C(O)=O	EW6	alpha-methyl-l-serine
CCCCCCCCCCCCCCCCCCC(O)=O	EW8	nonadecanoic acid
CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)C(=O)OC(C)(C)C)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	EW9	(1s,2s)-2-{[n-({[7-(tert-butoxycarbonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
COc1cccc(OC)c1C(=O)N[C@H](C)B(O)O	EWA	[(1s)-1-{[(2,6-dimethoxyphenyl)carbonyl]amino}ethyl]boronic acid
C[C@@H](NC(=O)c1ccccc1Cc2ccccc2)[B-](O)(O)O	EWB	[(1s)-1-{[(2-benzylphenyl)carbonyl]amino}ethyl](trihydroxy)borate(1-)
NC1=NC(=O)[C@@]2(N1)N([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)NC2=O	EWC	[(2~{r},3~{s},5~{r})-5-[(5~{s})-7-azanyl-2,4,9-tris(oxidanylidene)-1,3,6,8-tetrazaspiro[4.4]non-7-en-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
OC(=O)c1cc(ccc1Oc2ccccc2)c3c[nH]nc3	EWD	2-phenoxy-5-(1h-pyrazol-4-yl)benzoic acid
Cc1ncc(CO[P](O)(O)=O)c(\C=N\NC(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)c1O	EWE	[(2~{s})-3-(1~{h}-indol-3-yl)-1-[(2~{e})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene]hydrazinyl]-1-oxidanylidene-propan-2-yl]azanium
N[S](=O)(=O)N1CCc2ccccc12	EWF	2,3-dihydroindole-1-sulfonamide
OC(=O)c1cccc(c1)c2c[nH]nc2	EWG	3-(1h-pyrazol-4-yl)benzoic acid
CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4NC(=O)C=C)n3)cc2	EWH	~{n}-[2-[[5-chloranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
OC(=O)c1cc(ccc1Oc2ccc3ccccc3c2)c4c[nH]nc4F	EWJ	5-(3-fluoro-1h-pyrazol-4-yl)-2-[(naphthalen-2-yl)oxy]benzoic acid
Nc1sc2cc(SCc3ccc(cc3)C(=O)NCc4ccccc4)ccc2n1	EWK	4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]-~{n}-(phenylmethyl)benzamide
CCCCOc1nc(N)c2NC(=O)N(Cc3ccccc3)c2n1	EWL	6-azanyl-2-butoxy-9-(phenylmethyl)-7h-purin-8-one
CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O	EWM	n-[(3s)-2-oxooxolan-3-yl]dodecanamide
CC(C)C[C@H]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3	EWN	6-[[(3~{s})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{h}-1,4-benzoxazin-3-one
Fc1ccc(cc1)[C@H]2NCCc3[nH]cnc23	EWO	(4r)-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1h-imidazo[4,5-c]pyridine
COc1cc(OC)c2N(C)C(=O)C=C(C)c2c1	EWQ	6,8-dimethoxy-1,4-dimethylquinolin-2(1h)-one
CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2c3ccc(SC)cc3)cc1)C(O)=O	EWR	(2s)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
Clc1ccc(C[C@@H]2C[C@H](CC[NH2+]2)NC(=O)c3c[nH]c4ccc(Br)cc34)cc1	EWS	(2r,4s)-4-[(5-bromo-1h-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium
Nc1sc2cc(ccc2n1)C(=O)NCc3ccc(Cl)c(Cl)c3	EWT	2-azanyl-~{n}-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazole-6-carboxamide
COCCOc1nc(N)c2NC(=O)N(Cc3ccccc3)c2n1	EWU	6-azanyl-2-(2-methoxyethoxy)-9-(phenylmethyl)-7h-purin-8-one
COc1cc2CC[n+]3cc4c(ccc5OCOc45)cc3c2cc1OC	EWV	epiberberine
CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(c(Cl)c2)[S](N)(=O)=O	EWW	2-chloro-4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
COCCOc1nc(N)c2NC(=O)N(Cc3cccnc3)c2n1	EWX	6-azanyl-2-(2-methoxyethoxy)-9-(pyridin-3-ylmethyl)-7h-purin-8-one
CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)[S](N)(=O)=O	EWY	3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
CC(C)(C)C1=CC(=O)NC(=N1)SCC(=O)c2ccc(Cl)c(c2)[S](N)(=O)=O	EWZ	5-{[(4-tert-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide
CCOc1nc(N)c2nc(n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C)cc3)c2n1)c6cncc(F)c6	EX0	2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine
COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C(C)C)c3n2)C(=O)N5CCC(CC5)N6CCN(C)CC6	EX1	2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6h-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CCOc1nc(C)c2nc(n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C)cc3)c2n1)c6cncc(F)c6	EX3	2-ethoxy-8-(5-fluoranylpyridin-3-yl)-6-methyl-9-[[4-[[(1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purine
C[C@@H]1CC(=O)Nc2ncnc(N3CCC(CC3)c4nc(cn4CCN5CCCC5)c6ccc(F)c(c6)C(F)(F)F)c12	EX4	(5r)-4-(4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(pyrrolidin-1-yl)ethyl]-1h-imidazol-2-yl}piperidin-1-yl)-5-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6h)-one
CC[C@@]12CC(=C3Nc4cc(OC)c(OC(C)=O)cc4[C@@]35CCN(C[C@@H]6O[C@H]16)[C@@H]25)C(=O)OC	EX5	jerantinine b
Nc1cc(ccc1CN2CCC[C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c4ccccc4)C(O)=O	EX6	3-amino-4-({(2s,3s)-3-[(1s)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)benzoic acid
Oc1cccc2nc(CCc3cccc(Cl)c3)[nH]c12	EX7	2-[2-(3-chlorophenyl)ethyl]-1h-benzimidazol-7-ol
O[C@H]1CN[C@@H]([C@H]1F)C(O)=O	EX8	(2~{r},3~{r},4~{s})-3-fluoranyl-4-oxidanyl-pyrrolidine-2-carbaldehyde
CN(C)CCC[S](=O)(=O)N[C@H]1CC[C@H](CC1)n2cnc(c3ccc(F)cc3)c2c4ccnc5[nH]ccc45	EX9	3-(dimethylamino)-~{n}-[4-[4-(4-fluorophenyl)-5-(1~{h}-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]propane-1-sulfonamide
Cc1ncc(CO[P](O)(O)=O)c([C@H](NCCCC[C@H](N)C(O)=O)N=C(C)C(O)=O)c1O	EXA	n~6~-[(r)-[(e)-(1-carboxyethylidene)amino]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl]-l-lysine
OC(=O)CCn1cnc2ccccc12	EXB	3-(1h-benzimidazol-1-yl)propanoic acid
CC1(C)N([O])C(C)(C)c2cc3OC4=CN([C@H]5C[C@H](O)[C@@H](CO[P](O)(O)=O)O5)C(=O)N=C4Nc3cc12	EXC	3-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-8-hydroxy-7,7,9,9-tetramethyl-7,8,9,11-tetrahydropyrimido[4',5' :5,6][1,4]oxazino[2,3-f]isoindol-2(3h)-one radical
Oc1cccc2nc([nH]c12)C(F)(F)F	EXD	2-(trifluoromethyl)-1h-benzimidazol-7-ol
CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@@H](F)[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C	EXE	(2~{r},3~{s},4~{s})-1-[(2~{s})-2-acetamido-3,3-dimethyl-butanoyl]-3-fluoranyl-~{n}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CC(C)Nc1cc(Nc2nc3ccnn3cc2F)ncc1C(=O)NC[C@@H](F)C(C)(C)O	EXF	n-[(2r)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide
C(n1cnc2ncccc12)c3ccccc3	EXG	1-benzyl-1h-imidazo[4,5-b]pyridine
CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@H](F)[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C	EXH	(2~{r},3~{r},4~{s})-1-[(2~{s})-2-acetamido-3,3-dimethyl-butanoyl]-3-fluoranyl-~{n}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1	EXI	n1-(5-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)-n1,n2-dimethylethane-1,2-diamine
CC1=Nc2nc(N[C@H](CC#N)c3cccc(Cl)c3)nn2C(=O)C1	EXJ	(3r)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile
Cn1cc(C[C@H](N)C(O)=O)c2ccccc12	EXL	1-methyl-l-tryptophan
C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O	EXM	(8alpha,10alpha,13alpha)-6-methylideneandrosta-1,4-diene-3,17-dione
CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4occc4	EXN	[9-ethyl-7-(furan-2-yl)carbazol-3-yl]methyl-methyl-azanium
O[C@@H]1CC(=C)[C@@H](O)[C@H](O)[C@H]1O	EXO	(1r,2s,3s,4r)-5-methylenecyclohexane-1,2,3,4-tetraol
CC1=Nc2nc(NCc3cccc(Br)c3)nn2C(=O)C1	EXP	2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6h)-one
CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4scc(C)c4	EXQ	[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium
N[C@H](Cc1csc2ccccc12)C(O)=O	EXR	(2r)-2-azanyl-3-(1-benzothiophen-3-yl)propanoic acid
CC(C)(CO)[C@@H](O)C(=O)NCCc1[nH]c2c(O)cccc2n1	EXS	(2r)-2,4-dihydroxy-n-[2-(7-hydroxy-1h-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide
Cc1ncc(CO[P](O)(O)=O)c(C=NCCO[P](O)(O)=O)c1O	EXT	{5-hydroxy-6-methyl-4-[(e)-{[2-(phosphonooxy)ethyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate
CN1C(=O)N(C)C2=C(N(C)C(=O)N2)C1=O	EXU	1,3,7-trimethyl-9h-purine-2,6,8-trione
OC(=O)c1cccc(c1)[C@H]2CCC[C@@H]2c3[nH]c4c(O)cccc4n3	EXV	3-[(1s,2s)-2-(7-hydroxy-1h-benzimidazol-2-yl)cyclopentyl]benzoic acid
CC(=C)[C@@H]1CC[C@]2(C)C\C(=C(/C)CC\C=C(C)/CC[C@H]12)F	EXW	2-fluoro-3,7,18-dolabellatriene
OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(Br)c(Br)c(Br)c(Br)c23	EXX	4,5,6,7-tetrabromo-1-(2-deoxy-beta-d-erythro-pentofuranosyl)-1h-benzimidazole
N[C@@H](CCCC[C@@H]1CO1)C(O)=O	EXY	6-[(2r)-oxiran-2-yl]-l-norleucine
Cc1cc(ccc1CN2CCC[C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c4ccccc4)C(O)=O	EXZ	4-({(2s,3s)-3-[(1s)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-methylbenzoic acid
CC(C)N1C(=O)N(C)C(=O)c2c1sc(Cc3c(C)[nH]nc3C(F)(F)F)c2C(=O)N4C[C@@](C)(O)CO4	EY0	3-methyl-5-[[(4~{r})-4-methyl-4-oxidanyl-1,2-oxazolidin-2-yl]carbonyl]-6-[[5-methyl-3-(trifluoromethyl)-1~{h}-pyrazol-4-yl]methyl]-1-propan-2-yl-thieno[2,3-d]pyrimidine-2,4-dione
O=C(CSc1[nH]cnn1)Nc2ccc(cc2)C34CC5CC(CC(C5)C3)C4	EY1	2-[(4h-1,2,4-triazol-3-yl)sulfanyl]-n-{4-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]phenyl}acetamide
CCn1c2ccc(C[NH2+]C)cc2c3ccc(Br)cc13	EY2	(7-bromanyl-9-ethyl-carbazol-3-yl)methyl-methyl-azanium
CC(C)Oc1ccc2[nH]ccc2c1	EY3	5-propan-2-yloxy-1h-indole
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	EY4	(3a,5a)-3-hydroxypregnane-11,20-dione
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C	EY5	erythromycin d
FCCOc1ccc2[nH]ccc2c1	EY6	5-(2-fluoranylethoxy)-1h-indole
COc1nc2ccccc2nc1CCC(O)=O	EY7	3-(3-methoxyquinoxalin-2-yl)propanoic acid
N[S](=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3	EY8	[(3~{r})-7-fluoranyl-4-[(3-oxidanylidene-4~{h}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
COCCOc1ccc2[nH]ccc2c1	EY9	5-(2-methoxyethoxy)-1h-indole
CN1C(=Nc2ccccc2C1=O)CCC(O)=O	EYA	3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4conc4	EYB	[9-ethyl-7-(1,2-oxazol-4-yl)carbazol-3-yl]methyl-methyl-azanium
O[S](=O)(=O)c1cc(NC(=O)CCl)ccc1C#Cc2ccc(NC(=O)CCl)cc2[S](O)(=O)=O	EYC	2,2'-ethyne-1,2-diylbis{5-[(chloroacetyl)amino]benzenesulfonic acid}
CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4sc(C)cc4	EYE	[9-ethyl-7-(5-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium
COc1cccc(Cn2ccc3cc(cnc23)C(=O)NO)c1	EYF	1-[(3-methoxyphenyl)methyl]-~{n}-oxidanyl-pyrrolo[2,3-b]pyridine-5-carboxamide
CSCC[C@@H](N)[C@@]1(O)NC(=C/c2ccc(O)cc2)\C(=O)N1CC(O)=O	EYG	{(2r,4z)-2-[(1r)-1-amino-3-(methylsulfanyl)propyl]-2-hydroxy-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazolidin-1-yl}acetic acid
COc1ncc(c(OC)n1)c2nc3C(=O)N([C@@H](c4ccc(Cl)cc4C)c3n2C(C)C)c5cc(Cl)ccc5C	EYH	(4~{s})-4-(4-chloranyl-2-methyl-phenyl)-5-(5-chloranyl-2-methyl-phenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{h}-pyrrolo[3,4-d]imidazol-6-one
Fc1ccc(cc1)c2ncn(C3CCCCC3)c2c4ccnc5[nH]ccc45	EYI	4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1~{h}-pyrrolo[2,3-b]pyridine
OC(=O)CCc1sc2ccccc2n1	EYJ	3-(1,3-benzothiazol-2-yl)propanoic acid
CC(C)(C)c1cc(O)ccc1O	EYK	2-tert-butylbenzene-1,4-diol
ONC(=O)c1ccnc2n(Cc3ccccc3)ccc12	EYL	~{n}-oxidanyl-1-(phenylmethyl)pyrrolo[2,3-b]pyridine-4-carboxamide
CN1C(=O)C(=Nc2ccccc12)CCC(O)=O	EYM	3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
CNC(=O)C[C@H]1COc2cc(F)c(CC(C)C)cc2N1C(=O)c3ccc4OCC(=O)Nc4c3	EYN	2-[(3~{s})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{h}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{n}-methyl-ethanamide
C1COCCOCCOCCOCCO1	EYO	1,4,7,10,13-pentaoxacyclopentadecane
OC(=O)CCc1sc2cc3sc(CCC(O)=O)nc3cc2n1	EYP	3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid
C[C@@H](N1CCN(C)CC1)C(=O)Nc2cccc3c2[nH]cc3c4nc(NC(=O)C5CC5)ncc4C	EYQ	~{n}-[5-methyl-4-[7-[[(2~{r})-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1~{h}-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide
CC[C@@H](C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C	EYR	(6~{e},10~{e},14~{e},18~{e},22~{e},26~{e},30~{r})-2,6,10,14,18,22,26,30-octamethyldotriaconta-2,6,10,14,18,22,26-heptaene
[NH3+][C@@H](CS[SeH])C=O	EYS	s-selanylcysteinal
NC[C@H]1O[B-]2(O[C@@H]3[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]3O2)n4cnc5c(N)ncnc45)c6c(OCCC(=O)Nc7sccn7)ccc(Br)c16	EYT	[(1~{r},5~{s},6~{r},8~{r},9'~{s})-9'-(aminomethyl)-8-(6-aminopurin-9-yl)-2'-bromanyl-5'-[3-oxidanylidene-3-(1,3-thiazol-2-ylamino)propoxy]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-6-yl]methyl dihydrogen phosphate
OC(=O)Cc1sc2ccccc2n1	EYV	(1,3-benzothiazol-2-yl)acetic acid
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N[C@@H]3CCNC3	EYW	5-[(3~{a}~{s},4~{s},6~{a}~{r})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{n}-[(3~{r})-pyrrolidin-3-yl]pentanamide
OC(=O)CCc1ccc2ccccc2n1	EYY	3-(quinolin-2-yl)propanoic acid
N[C@@H](CCCCNC(=O)C[C@@H](Sc1ccccc1)C(O)=O)C(O)=O	EYZ	(2~{s})-2-azanyl-6-[[(3~{r})-4-oxidanyl-4-oxidanylidene-3-phenylsulfanyl-butanoyl]amino]hexanoic acid
N[S](=O)(=O)c1ccc([Se]CC=C)cc1	EZ1	4-[(prop-2-en-1-yl)selanyl]benzene-1-sulfonamide
C[C@@H](NC(=O)CCC1=NC(=O)c2ccccc2N1)c3ccc(cc3)n4ccnc4	EZ2	~{n}-[(1~{r})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{h}-quinazolin-2-yl)propanamide
C[C@H]1CCC[C@@H](O1)[C@@H](O)[C@H]2Cc3cc(O)cc(O)c3C(=O)O2	EZ3	(3r)-3-[(r)-[(2r,6s)-6-methyloxan-2-yl]-oxidanyl-methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)N=O	EZ4	(2s,3r,4r)-2,3,4,5-tetrahydroxy-n-oxo-pentanamide
COC[C@H]/1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3O)C4=C(C[C@H](O)[C@]4(C)\C=C/12)[C@H](C)CNC(C)=O	EZ5	~{n}-[(2~{s})-2-[(1~{e},3~{r},4~{s},8~{r},9~{r},10~{r},11~{s},14~{s})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{s},3~{r},4~{s},5~{s},6~{r})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]ethanamide
CNc1cc(F)cc2c1[nH]c3ncc(c4cnc(nc4)C5(CC5)C(O)=O)c(n6ccc(n6)C(F)(F)F)c23	EZ6	1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9h-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
Cn1nnc(n1)[C@H](N2CCN(CC2)C(=O)c3cc(ccn3)c4oc5ccc(NC(C)=O)cc5n4)c6ccccc6	EZ7	n-[2-(2-{4-[(r)-(2-methyl-2h-tetrazol-5-yl)(phenyl)methyl]piperazine-1-carbonyl}pyridin-4-yl)-1,3-benzoxazol-5-yl]acetamide
[NH3+]Cc1cn(nn1)[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]3C[C@@H]([C@H](C[C@@H]3OCCCl)C(=O)NCc4ccc(CO)cc4)C(=O)NCc5ccc(CO)cc5	EZ8	[1-[(2~{s},3~{s},4~{r},5~{s},6~{r})-2-[(1~{s},2~{s},4~{s},5~{s})-2-(2-chloroethyloxy)-4,5-bis[[4-(hydroxymethyl)phenyl]methylcarbamoyl]cyclohexyl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methylazanium
CCNc1cc(F)cc2c1[nH]c3ncc(c4cnc(OCC(C)(C)C(O)=O)nc4)c(n5ccc(n5)C(F)(F)F)c23	EZ9	3-[5-[8-(ethylamino)-6-fluoranyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9h-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethyl-propanoic acid
CCCC\C=C\C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@@H](C)NC(=O)[C@@H]4CCCCN4C(=O)[C@@H]5CCCN5C2=O	EZA	n-[(6as,12s,15as,17r,21r,23as)-17,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2h,6h,11h,15h-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-3,5-difluoro-nalpha-[(2e)-hept-2-enoyl]-l-phenylalaninamide
Cc1c(ccc2N=CNC(=O)c12)c3cccc4ncccc34	EZB	5-methyl-6-quinolin-5-yl-3~{h}-quinazolin-4-one
CCCC[C@@]1(Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3	EZC	2-[[(2~{r})-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-1-oxidanylidene-3~{h}-inden-5-yl]oxy]ethanoic acid
Oc1ccc(\C=C\c2cc(O)cc(O)c2)c(O)c1	EZE	trans-oxyresveratrol
COC(=O)c1ccc(CN2CCC(O)(CC2)CN3C=Nc4c(nn(C)c4c5ccc(CN)cc5)C3=O)c(Cl)c1	EZF	methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-oxidanyl-piperidin-1-yl]methyl]-3-chloranyl-benzoate
N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)[C@H](O)c2ccc(cc2)[N+]([O-])=O	EZG	n-[(1r,2r)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-l-histidinamide
Oc1ccc(\C=C/c2cc(O)cc(O)c2)c(O)c1	EZH	cis-oxyresveratrol
CC(C)C1=Nc2cc(O)ccc2C(=O)N1c3ccc(cc3)C#N	EZI	4-(7-hydroxy-2-isopropyl-4-oxoquinazolin-3(4h)-yl)benzonitrile
OC[C@H](O[C@H]1CCCN(Cc2[nH]c3ccccc3n2)[C@H]1c4ccccc4)c5cc(Cl)cc(Cl)c5	EZJ	(2r)-2-({(2s,3s)-1-[(1h-benzimidazol-2-yl)methyl]-2-phenylpiperidin-3-yl}oxy)-2-(3,5-dichlorophenyl)ethan-1-ol
Clc1cc(NC(=O)c2ccc(cc2)[NH+]=C3NCCN3)ccc1[NH+]=C4NCCN4	EZK	[4-[(3-chloranyl-4-imidazolidin-2-ylideneazaniumyl-phenyl)carbamoyl]phenyl]-imidazolidin-2-ylidene-azanium
CCOc1ccc2nc(sc2c1)[S](N)(=O)=O	EZL	6-ethoxy-1,3-benzothiazole-2-sulfonamide
NCCCC[C@H](N)C(=O)N[C@H](CO)[C@H](O)c1ccc(cc1)[N+]([O-])=O	EZM	n-[(1r,2r)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-l-lysinamide
NCc1cc(Cl)cc(c1)c2cccc3[nH]ccc23	EZN	[3-chloranyl-5-(1~{h}-indol-4-yl)phenyl]methanamine
CN(\N=C\c1ccccc1C(O)=O)c2scc(n2)c3ccccc3Cl	EZO	2-[(e)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methyl-hydrazinylidene]methyl]benzoic acid
N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)[C@H](O)c2ccc(cc2)[N](=O)=O	EZP	n-[(1r,2r)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-d-histidinamide
Fc1ccc(cc1)c2ncn(Cc3ccncc3)c2c4ccnc5[nH]ccc45	EZQ	4-[5-(4-fluorophenyl)-3-(pyridin-4-ylmethyl)imidazol-4-yl]-1~{h}-pyrrolo[2,3-b]pyridine
COc1cc(N)ccc1c2ccc3c([nH]nc3c4[nH]c5cccc(N6CCN(C)CC6)c5n4)c2	EZR	3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1h-benzimidazol-2-yl]-1h-indazol-6-yl}aniline
CC(=O)c1cn(Cc2ccc(F)cc2)c(C)n1	EZS	1-{1-[(4-fluorophenyl)methyl]-2-methyl-1h-imidazol-4-yl}ethan-1-one
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)\C=C\c5ccccc5C(F)(F)F	EZT	(17beta)-17-{(e)-2-[2-(trifluoromethyl)phenyl]vinyl}estra-1(10),2,4-triene-3,17-diol
C[C@@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5(COC5)C4	EZU	1-cyclopentyl-6-[[(2r)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxidanylidene-propan-2-yl]amino]-5h-pyrazolo[3,4-d]pyrimidin-4-one
CN1CCN(CC1)c2cccc3nc([nH]c23)c4n[nH]c5cc(ccc45)c6ccc(N)cc6	EZV	4-{3-[7-(4-methylpiperazin-1-yl)-1h-benzimidazol-2-yl]-1h-indazol-6-yl}aniline
CC(=O)OC1=C(Oc2cc3ccccc3cc2n4cccc14)c5cccc6ncccc56	EZW	5-(quinolin-5-yl)naphtho[2,3-b]pyrrolo[1,2-d][1,4]oxazepin-4-yl acetate
Fc1ccc(cc1)C(=O)CCCN2CCN3[C@@H](C2)Cc4c[nH]c5cccc3c45	EZX	1-(4-fluorophenyl)-4-[(7r)-2,5,11-triazatetracyclo[7.6.1.0^2,7.0^12,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl]butan-1-one
OC(=O)CNCc1ccccc1[N](=O)=O	EZY	n-[(2-nitrophenyl)methyl]glycine
CN(C)Cc1[nH]c2ccccc2c1[C@H]3NC(=O)c4ccc(O)cc34	EZZ	(3~{s})-3-[2-[(dimethylamino)methyl]-1~{h}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one
[F-]	F	fluoride ion
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OCCCCCCCCCC=C)[C@@H]1O	F00	(2s,3r,4s,5r,6r)-6-(hydroxymethyl)-4-undec-10-enoxy-oxane-2,3,5-triol
NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O	F01	4-amino-1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-pyrimidin-2-one
CCN(CC)c1ccc(cc1)C(=O)NN	F02	4-(diethylamino)benzohydrazide
CC(=O)NC1=Nc2ccccc2C(=O)N1	F03	n-(4-oxo-3h-quinazolin-2-yl)acetamide
CCN1N=C(C)c2ccccc2C1=O	F04	2-ethyl-4-methyl-phthalazin-1-one
NC1=NCc2ccccc12	F05	1h-isoindol-3-amine
NC(=N)SCc1ccccc1Cl	F06	2-chlorobenzyl carbamimidothioate
s1ccc2cnc3ccncc3c12	F07	thieno[3,2-c][1,6]naphthyridine
COC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2	F08	methyl 4-(4-oxo-4h-chromen-2-yl)benzoate
CCCCCCCCCO	F09	nonan-1-ol
COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)[C@H](C[C@H]4[C@@H]3CCc2cc1O)Cc5cccc(c5)C(N)=O	F0A	3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxy-2-methoxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
Oc1ccc2C(=O)N[C@@H](c2c1)c3c(CNCc4ccc5ccn(Cc6ccccc6)c5c4)[nH]c7ccccc37	F0B	(3~{s})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]methylamino]methyl]-1~{h}-indol-3-yl]-2,3-dihydroisoindol-1-one
COc1ccc(CC2=NCCC3=C2CCCC3)cc1	F0C	1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline
C[C@]12CC[C@H]3[C@@H](CCc4cc(CCBr)ccc34)[C@@H]1C[C@H](Cc5cccc(c5)C(N)=O)[C@@H]2O	F0D	3-{[(14beta,16alpha,17alpha)-3-(2-bromoethyl)-17-hydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
O=C(NCCCNC(=O)c1cc(ccn1)c2n[nH]c3ccc(NC(=O)[C@@H]4CCN(C4)CC(=O)N5CCN(CC5)c6ccc(cc6)c7ncccn7)cc23)OC8CCCCCCC8	F0E	cyclooctyl ~{n}-[3-[[4-[5-[[(3~{r})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]carbonylamino]-1~{h}-indazol-3-yl]pyridin-2-yl]carbonylamino]propyl]carbamate
CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)c2ccccc2	F0F	(1r,2s)-2-(aminomethyl)-n,n-diethyl-1-phenyl-cyclopropane-1-carboxamide
C[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	F0G	(e)-n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-l-alanine
OC[C@@H](N1C=CC(=CC1=O)c2ccnc(Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CCC\C=C/CC4)n2)c5ccc(Cl)c(F)c5	F0H	[(1~{r},4~{z})-cyclooct-4-en-1-yl] ~{n}-[4-[4-[[4-[1-[(1~{s})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-2-oxidanylidene-pyridin-4-yl]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate
COc1ccc(O)c(OC)c1	F0J	2,4-dimethoxyphenol
Cn1cnc(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4[C@H]6NC(=O)c7ccc(O)cc67)cc23)c1	F0K	(3~{s})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{h}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one
C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=NC1=Cc3n4[Ni++][N@]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3CC(O)=O)C(=C6CC(O)=O)CCC(O)=O)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)C5=C2	F0L	nickel-sirohydrochlorin
COc1cc(ccc1O)[N+]([O-])=O	F0M	2-methoxy-4-nitrophenol
O=C1N[C@@H](c2ccccc12)c3c([nH]c4ccccc34)[C@H]5CCCN5	F0N	(3~{s})-3-[2-[(2~{r})-pyrrolidin-2-yl]-1~{h}-indol-3-yl]-2,3-dihydroisoindol-1-one
OC(=O)c1sc(Cl)nc1	F0O	2-chloranyl-1,3-thiazole-5-carboxylic acid
N[C@@H](CCCN(CCc1cccc(c1)C(N)=O)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O	F0P	(2~{s})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid
Cn1nnc(CN(Cc2ccc(N)cc2)C(=O)NCC(=O)N3CCC[C@@H]3c4ccccc4Br)n1	F0Q	1-[(4-aminophenyl)methyl]-3-[2-[(2~{r})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea
Cc1ccccc1NC(=S)NCc2occc2	F0R	1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
COc1cccc(OC)c1CNC(=O)c2cc(ccc2F)[C@@H]3NC(=O)NC(=C3C(=O)Nc4ccc5[nH]ncc5c4)C	F0S	(4~{s})-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluoranyl-phenyl]-~{n}-(1~{h}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{h}-pyrimidine-5-carboxamide
CCOC(=O)CNC(=O)N(CC1CC1)Cc2ccc(N)cc2	F0T	ethyl 2-[[(4-aminophenyl)methyl-(cyclopropylmethyl)carbamoyl]amino]ethanoate
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl	F0U	5-bromanyl-n-[4-chloranyl-2-methyl-6-(methylcarbamoyl)phenyl]-2-(3-chloranylpyridin-2-yl)pyrazole-3-carboxamide
Cc1cc(Nc2ccc(C)c(Cl)c2)[n+]3nc(Cc4ccccc4)[nH]c3n1	F0V	2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3h-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2nnn(C)n2	F0W	ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate
C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=NC1=Cc3n4[Co++][N@@]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3CC(O)=O)C(=C6CC(O)=O)CCC(O)=O)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)C5=C2	F0X	cobalt-sirohydrochlorin
COC(=O)N1CCC(CC1)Cc2cccc(c2)[C@@H](CC#N)Nc3[nH]c4nc(C)ccc4n3	F0Y	methyl 4-[(3-{(1r)-2-cyano-1-[(5-methyl-3h-imidazo[4,5-b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate
Sc1ccccc1C2=NCCCN2	F0Z	2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol
Fc1ccccc1c2cc(ccn2)c3[nH]c4CCNC(=O)c4c3	F10	2-[2-(2-fluorophenyl)pyridin-4-yl]-1,5,6,7-tetrahydro-4h-pyrrolo[3,2-c]pyridin-4-one
C(CCNc1c2CCCCc2nc3ccccc13)CCNc4c5CCCCc5nc6ccccc46	F11	n,n'-di-1,2,3,4-tetrahydroacridin-9-ylpentane-1,5-diamine
CC(=O)Nc1sccc1C(O)=O	F12	2-(acetylamino)thiophene-3-carboxylic acid
Fc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3	F13	3-fluoro-n-[3-(1h-tetrazol-5-yl)phenyl]benzamide
COc1ccc(Oc2cccc(c2)[C@@H](C)Nc3nn4C(=O)CC(=Nc4n3)C)cc1	F14	2-({(1r)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6h)-one
CCCCCCCCCCCCCCC(O)=O	F15	pentadecanoic acid
Oc1cccc(c1)C2=CC(=O)N[S]2(=O)=O	F16	5-(3-hydroxyphenyl)isothiazol-3(2h)-one 1,1-dioxide
NC(=O)[C@H](Cc1ccc(cc1)C2=CC(=O)N[S]2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc4ccc(cc4)C5=CC(=O)N[S]5(=O)=O	F17	n-{[4-(1,1-dioxido-3-oxo-2,3-dihydroisothiazol-5-yl)phenyl]acetyl}-l-phenylalanyl-4-(1,1-dioxido-3-oxo-2,3-dihydroisothiazol-5-yl)-l-phenylalaninamide
Nc1[nH]nc(N)c1N=Nc2ccc(O)cc2	F18	4-[(e)-(3,5-diamino-1h-pyrazol-4-yl)diazenyl]phenol
O[P](O)(=O)OCCN[S](=O)(=O)c1ccc2ccccc2c1	F19	2-[(2-naphthylsulfonyl)amino]ethyl dihydrogen phosphate
Cc1cc(C)c(c(C)c1)[S](N)(=O)=O	F1A	2,4,6-trimethylbenzenesulfonamide
CN1CCC(CC1)NC(/c2ccccc2)=C3\C(=O)Nc4ccc(cc34)C(C)=O	F1B	(3~{z})-5-ethanoyl-3-[[(1-methylpiperidin-4-yl)amino]-phenyl-methylidene]-1~{h}-indol-2-one
CC(=O)Nc1cccc(c1)c2cc(cc(c2)c3cccc(NC(C)=O)c3)C(O)=O	F1C	3,5-bis(3-acetamidophenyl)benzoic acid
COC(=O)N1CCC(CC1)Oc2cccc(c2)[C@@H](CC#N)Nc3nn4C(=O)CC(=Nc4n3)C	F1D	methyl 4-(3-{(1r)-2-cyano-1-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]ethyl}phenoxy)piperidine-1-carboxylate
CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2cn(C)nn2	F1E	ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate
Cn1nc(c2cc(sc12)C(=O)NCCS)C(F)(F)F	F1G	1-methyl-3-trifluoromethyl-1h-thieno[2,3-c]pyrazole-5-carboxylic acid (2-mercapto-ethyl)-amide
SCCCC(=O)NC1CCN(CC1)Cc2ccccc2	F1H	n-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide
COc1cccc(OC)c1CN2CCC(CC2)NC(=O)CCCS	F1I	n-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide
Fc1ccc(CN2CCN[C@@H](C2)C(=O)NCCS)cc1	F1J	(2s)-4-(4-fluorobenzyl)-n-(2-sulfanylethyl)piperazine-2-carboxamide
Fc1ccc(CN2CCN[C@@H](C2)C(=O)NCCCS)cc1	F1K	(2s)-4-(4-fluorobenzyl)-n-(3-sulfanylpropyl)piperazine-2-carboxamide
COc1cc(Br)cc(CN2CCC(CC2)NC(=O)CCCS)c1OC	F1L	n-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide
COc1cc(Cl)cc(CN2CCC(CC2)NC(=O)COc3ccc(cc3)[S](N)(=O)=O)c1OC(C)C	F1M	n-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(4-sulfamoylphenoxy)acetamide
COc1cc(Cl)cc(CN2CCC(CC2)NC(=O)COc3ccc(cc3C)[S](N)(=O)=O)c1OC(C)C	F1N	n-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide
O[C@@H]1CO[C@](O)(CO[P](O)(O)=O)[C@@H](O)[C@@H]1O	F1P	1-o-phosphono-beta-d-fructopyranose
CCOC(=O)CNC(=O)N(Cc1[nH]nnn1)Cc2ccc(N)cc2	F1Q	ethyl 2-[[(4-aminophenyl)methyl-(1~{h}-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino]ethanoate
COc1ccc2nc3cc(Cl)ccc3c(NCCCCNc4nc(N)nc(N)n4)c2c1	F1R	n4-[4-[(6-chloranyl-2-methoxy-acridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine
Cc1nc(N)nc(n1)c2cc(cnc2Nc3cnc(Cl)c(N[S](C)(=O)=O)c3)C4CCOCC4	F1S	n-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetrahydro-2h-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin-3-yl)methanesulfonamide
Cc1nc(Nc2ccc(cc2)C(F)(F)F)c3c(C)noc3n1	F1T	3,6-dimethyl-~{n}-[4-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
COc1cccc(c1)[C@]2(O)CCCC[C@H]2CN(C)C	F1U	(1s,2s)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol
COc1ccc2[nH]cc(CCNC(=O)C(C)(C)C)c2c1	F1V	n-[2-(5-methoxy-1h-indol-3-yl)ethyl]-2,2-dimethylpropanamide
CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)cc1	F1W	4-~{tert}-butyl-~{n}-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide
OC[C@H]1O[C@](O)(CO[P](O)(O)=O)[C@@H](O)[C@@H]1O	F1X	1-o-phosphono-beta-d-fructofuranose
CCCc1nc2ccccn2c1Nc3ccc(cc3)C(=O)NO	F1Y	n-hydroxy-4-[(2-propylimidazo[1,2-a]pyridin-3-yl)amino]benzamide
CCOC(=O)CNC(=O)N(CC#C)Cc1ccc(N)cc1	F1Z	ethyl 2-[[(4-aminophenyl)methyl-prop-2-ynyl-carbamoyl]amino]ethanoate
NC(=O)[C@H](Cc1ccc(cc1)[C@@H]2CC(=O)N[S]2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccccc4	F20	n-benzoyl-l-phenylalanyl-4-[(5s)-1,1-dioxido-3-oxoisothiazolidin-5-yl]-l-phenylalaninamide
FC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)N3CCSCC3	F21	(3r)-3-(fluoromethyl)-7-(thiomorpholin-4-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline
CC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CCC(O)=O	F22	(4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoic acid
CCCCCCCCCCCCCCCCCCCCCCC(O)=O	F23	tricosanoic acid
C[C@H](CCCC[C@@H](O)[C@@H](CO)C=O)CC(/C)=C/C(C)=C/C(O)=O	F24	(7r,12r,13r)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid
NC(N)c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@@H]4CCCN24)[C@@H](C(F)F)N(Cc5ccc(F)cc5)C3=O	F25	4-(1r,3as,4r,8as,8br)-[1-difluoromethyl-2-(4-fluorobenzyl)-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzamidine
CC(C)=CCCC(\C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1c(C)ccc(C)c1C	F26	2-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,4-trimethyl-benzene
OC(=O)c1cccc(n1)c2oc(nc2)C(=O)CCc3ccc(cc3)c4ccccc4	F27	6-[2-(3-biphenyl-4-ylpropanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
O=CN1CCC(CC1)N2[C@H]([C@@H](C2=O)c3ccccc3)c4ccccc4	F28	4-[(3~{r},4~{s})-2-oxidanylidene-3,4-diphenyl-azetidin-1-yl]piperidine-1-carbaldehyde
Nc1nn(CC=C)c2nnc(cc12)c3c4ccccn4nc3c5ccccc5	F29	1-allyl-5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1h-pyrazolo[3,4-c]pyridazin-3-amine
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)O3	F2A	2'-deoxy-5'-o-[(s)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]adenosine
N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cccc(F)c2F	F2B	n-(2,3-difluoro-benzyl)-4-sulfamoyl-benzamide
OC(=O)c1cccc(n1)c2oc(nc2)C(=O)CCCCCCc3ccccc3	F2C	6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
CCCCCC/C=C/CC1=C(C)C(=O)c2ccccc2N1	F2D	3-methyl-2-[(2e)-non-2-en-1-yl]quinolin-4(1h)-one
C[C@@H](OCCCO)[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N2CCCN2c3ccccc3Br	F2E	1-[(4-aminophenyl)methyl]-3-[(2~{s},3~{r})-1-[2-(2-bromophenyl)pyrazolidin-1-yl]-1-oxidanylidene-3-(3-oxidanylpropoxy)butan-2-yl]urea
N[C@@H](Cc1ccc(F)c(F)c1)C(O)=O	F2F	3,4-difluoro-l-phenylalanine
CC(C)[C@H](N[C@@H](O)OCC1CCCCC1)[C@@H](O)N[C@@H](C)[C@H](O)N[C@@H](CC(O)O)[C@H](C)O	F2G	3-(2-{2-[(cyclohexylmethoxy-hydro-methyl)-amino]-1-hydroxy-3-methyl-butylamino}-1-hydroxy-propylamino)-pentane-1,1,4-triol
[O-][S](=O)(=O)c1ccc(NC(=O)c2cccc(NC(=O)Nc3cccc(c3)C(=O)Nc4ccc(c5cccc(c45)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c2)c6c1cccc6[S]([O-])(=O)=O	F2H	4-[[3-[[3-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]phenyl]carbonylamino]naphthalene-1,5-disulfonate
CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cccc(I)c3	F2I	n'-{(1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-iodobenzyl)amino]propyl}-5-methyl-n,n-dipropylisophthalamide
N=C(Nc1ccc2n(ccc2c1)C3CCNCC3)c4sccc4	F2J	n-[1-(piperidin-4-yl)-1h-indol-5-yl]thiophene-2-carboximidamide
NC1=C(C#N)[C@H](c2ccc(Cl)cc2)C3=C(NC(=O)NC3=O)O1	F2K	(5~{s})-7-azanyl-5-(4-chlorophenyl)-2,4-bis(oxidanylidene)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CC(=O)Nc1c(F)cccc1F	F2L	~{n}-[2,6-bis(fluoranyl)phenyl]ethanamide
C\C=C\N(C)Cc1occc1	F2M	(~{e})-~{n}-(furan-2-ylmethyl)-~{n}-methyl-prop-1-en-1-amine
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C(N(C(=O)CCc7ccccc7)c2cc1C)C(=O)NC(=O)N6	F2N	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4s)-5-[7,8-dimethyl-2,4-dioxo-5-(3-phenylpropanoyl)-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2h)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
[Fe]O[Fe]	F2O	mu-oxo-diiron(iii)
O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(O)=O	F2P	1,6-di-o-phosphono-d-allitol
N[C@@H](CCCNC(=N)N[C@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]1O)C(O)=O	F2R	adp-ribosyl-l-arginine
CC[C@@H](C)N1c2ccccc2C(=O)N(C)c3cnc(Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(C)CC6)nc13	F2S	11-[(2r)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6h-pyrimido[4,5-b][1,4]benzodiazepin-6-one
O[C@H]1[C@@H](F)[C@@H](O[C@@H]1CO[P](O)(S)=O)N2C=CC(=O)NC2=O	F2T	2'-deoxy-2'-fluoro-5'-o-thiophosphonouridine
OC[C@H]1O[C@@H](N2C=C(C#C)C(=O)NC2=O)C(F)(F)[C@@H]1O	F2U	2'-deoxy-5-ethynyl-2',2'-difluorouridine
Cn1cnc2ncnc(N3CC[C@@]4(CCN(C4)c5ccc(c(Cl)c5)C(F)(F)F)C3)c12	F2V	6-[(5~{r})-7-[3-chloranyl-4-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]-7-methyl-purine
COc1cc2CC[NH+](C)Cc2cc1OC	F2W	6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium
C[C@@H]1CC(=O)c2c(O)cccc2C1=O	F2X	(2~{r})-2-methyl-5-oxidanyl-2,3-dihydronaphthalene-1,4-dione
N[C@@H](Cc1cc(F)c(O)c(F)c1)C(O)=O	F2Y	3,5-difluoro-l-tyrosine
COc1cc2CNC(=O)Cc2cc1OC	F2Z	6,7-dimethoxy-2,4-dihydro-1~{h}-isoquinolin-3-one
Brc1c[nH]c2ccc(cc12)C(=O)Nc3cccc(c3)c4[nH]nnn4	F30	3-bromo-n-[3-(1h-tetrazol-5-yl)phenyl]-1h-indole-5-carboxamide
COc1cc(ccc1N)C(C)=O	F31	1-(4-azanyl-3-methoxy-phenyl)ethanone
O=C1C[C@@H](c2ccc(C[C@H](Nc3sc4ccccc4n3)c5[nH]c6ccccc6n5)cc2)[S](=O)(=O)N1	F32	(5s)-5-{4-[(2s)-2-(1h-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl}isothiazolidin-3-one 1,1-dioxide
O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCOC4=O	F33	2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3,4-dihydroquinazolin-4-one
CC(=O)N[C@H]1CNC[C@@H](O)[C@@H](O)[C@@H]1O	F34	n-[(3s,4r,5r,6r)-4,5,6-trihydroxyazepan-3-yl]acetamide
O=C1CNC(=O)N1Cc2ccc(cc2)C3=Nc4ccccc4C(=O)N3	F35	3-[[4-(4-oxidanylidene-3h-quinazolin-2-yl)phenyl]methyl]imidazolidine-2,4-dione
CC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2	F36	2-(4-acetylphenyl)-3,4-dihydroquinazolin-4-one
C[C@]1(NC(=O)NC1=O)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3	F37	(5s)-5-methyl-5-[4-(4-oxidanylidene-3h-quinazolin-2-yl)phenyl]imidazolidine-2,4-dione
N[S](=O)(=O)Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2	F38	[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]methanesulfonamide
CCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC(C)(C)CCC\C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C\C=C(C)/C=C/c2c(C)ccc(C)c2C)[C@H](O)[C@@H](O)[C@@H]1O	F39	[(2r,3s,4s,5r,6r)-6-[(10e,12e,14e)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl dodecanoate
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)C(F)(F)[P](O)(=O)O[P](O)(O)=O)O3	F3A	2'-deoxy-5'-o-[(s)-{difluoro[(s)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine
Fc1c(Cl)c(F)c(Cl)c(F)c1Cl	F3B	1,3,5-trichloro-2,4,6-trifluorobenzene
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@H](F)[P](O)(O)=O)O2	F3C	2'-deoxy-5'-o-[(r)-{[(r)-[(r)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
CC\C(c1ccccc1)=C(\c2ccc(OCCNCCCC(=O)N(C)C)cc2)c3ccc4[nH]ncc4c3	F3D	4-[(2-{4-[(1e)-1-(1h-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-n,n-dimethylbutanamide
Nc1nccc(n1)c2ccccc2	F3E	4-phenylpyrimidin-2-amine
FC(F)(F)c1[nH]c(SC(=O)c2oc(cc2)C#Cc3ccccc3)nn1	F3F	s-[5-(trifluoromethyl)-4h-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate
CC1=CN([C@@H]2CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2F)C(=O)NC1=O	F3H	1,5-anhydro-2,3-dideoxy-3-fluoro-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-6-o-phosphono-d-altritol
CC(O[Rh+](O)(O)O)O[Rh+](O)(O)O	F3I	(mi2-acetato-o, o')-hexaaquo-dirhodium (ii)
COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5CCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7	F3J	11-cyclobutyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6h-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Brc1ccc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9ccnc%10ccc%11ncc[n+]7c%11c9%10)[n+]%12ccnc%13ccc%14ncc[n+]8c%14c%12%13)c3nc2c1	F3K	ruthenium (bis-(tetraazaphenanthrene)) (11-bromo-dipyridophenazine)
NC[C@]1(O)CN(C[C@@H]1Oc2ccc(C#N)c(F)c2)[S](=O)(=O)c3ccc(Cl)cn3	F3L	4-[(3~{s},4~{s})-4-(aminomethyl)-1-(5-chloranylpyridin-2-yl)sulfonyl-4-oxidanyl-pyrrolidin-3-yl]oxy-2-fluoranyl-benzenecarbonitrile
COC(=O)C[C@H](O)[C@@H](N)C(F)(F)F	F3M	methyl 4-amino-2,4,5-trideoxy-5,5,5-trifluoro-l-threo-pentonate
N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(O)=O)n3cnc4c(N)ncnc34	F3N	3'-deoxy-3'-(l-phenylalanylamino)adenosine 5'-(dihydrogen phosphate)
N[C@@H](Cc1ccccc1)C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(O)=O)n3cnc4c(N)ncnc34	F3O	3'-o-l-phenylalanyladenosine 5'-(dihydrogen phosphate)
CC(C)=CCC[C@](C)(O[P](O)(=O)O[P](O)(O)=O)C(F)=C	F3P	(3s)-2-fluoro-3,7-dimethylocta-1,6-dien-3-yl trihydrogen diphosphate
Oc1ccc(cc1)N(C(=O)c2cc(n3CCCCc23)c4cc5OCOc5cc4C(=O)N6Cc7ccccc7C[C@H]6CN8CCOCC8)c9ccccc9	F3Q	~{n}-(4-hydroxyphenyl)-3-[6-[[(3~{s})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{h}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{n}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
C[C@H](NC(=O)CC1CCCCC1)C(=O)Nc2[nH]nnn2	F3R	n~2~-(cyclohexylacetyl)-n-1h-tetrazol-5-yl-l-alaninamide
S1[Fe]S[Fe]2S[Fe]1S2	F3S	fe3-s4 cluster
N[C@H]([C@@H](O)CC(O)=O)C(F)(F)F	F3T	4-amino-2,4,5-trideoxy-5,5,5-trifluoro-l-threo-pentonic acid
OC(=O)c1ccc(C=O)cc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24	F3U	4-methanoyl-2-(6-oxidanyl-3-oxidanylidene-4~{h}-xanthen-9-yl)benzoic acid
CC(=O)CN	F3V	1-aminopropan-2-one
N#C\C=C\c1cccc(c1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5	F3W	(~{e})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile
CCCCCOc1cccc(Nc2cccc(NC(=O)CC)c2)c1	F3Y	~{n}-[3-[(3-pentoxyphenyl)amino]phenyl]propanamide
O=C(CN1CC[C@H](C1)C(=O)Nc2ccc3[nH]nc(c4ccncc4)c3c2)N5CCN(CC5)c6ccc(cc6)c7ncccn7	F3Z	(3~{r})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-~{n}-(3-pyridin-4-yl-1~{h}-indazol-5-yl)pyrrolidine-3-carboxamide
O=C1NC(=Nc2ccccc12)c3ccccc3	F40	2-phenyl-3h-quinazolin-4-one
O=C(CN1CCCCC1)Nc2ccc3OCOc3c2	F41	n-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide
C[C@H](O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O	F42	coenzyme f420
C[C@]1(CC(N)=O)[C@H](CCC(O)=O)[C@@H]2C[C@]34NC(=O)C[C@@]3(C)[C@H](CCC(O)=O)C5=N4|[Ni+]|67|N2=C1C[C@H]8N|6=C9[C@@H](CCC(=O)C9=C%10[C@@H](CCC(O)=O)[C@H](CC(O)=O)C(=C5)[N@@]7%10)[C@@H]8CC(O)=O	F43	factor 430
C(Cc1ccccn1)Cc2ccccn2	F44	2,2'-(propane-1,3-diyl)dipyridine
Oc1ccc(cc1O)c2cccc(n2)C(=O)c3ccc(F)c(O)c3	F45	[6-(3,4-dihydroxyphenyl)pyridin-2-yl](4-fluoro-3-hydroxyphenyl)methanone
Fc1ccc(Nc2ccc3C(=O)c4cc(OCCN5CCOCC5)ccc4COc3c2)cc1NC(=O)c6ccccc6	F46	n-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide
Oc1ccc(Cc2nnc3ncc(nn23)c4ccc(F)cc4)cc1	F47	4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol
N#CCCc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5	F48	3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile
COc1c(Br)c(Br)c(Br)c(Br)c1CN2C(=O)C=CN(CC(O)=O)C2=O	F49	[2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl)-3,4-dihydropyrimidin-1(2h)-yl]acetic acid
NC(=O)c1ccc(Nc2ncnc3[nH]cnc23)cc1	F4A	4-[(9h-purin-6-yl)amino]benzamide
N#C/C=C/c1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5	F4B	(~{e})-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]prop-2-enenitrile
Fc1ccc(cc1)N2N=C(C=C(C(=O)NCc3ccccc3C(F)(F)F)C2=O)c4ccncc4	F4C	2-(4-fluorophenyl)-3-oxo-6-pyridin-4-yl-n-[2-(trifluoromethyl)benzyl]-2,3-dihydropyridazine-4-carboxamide
NC(=N)c1ccc(Oc2ccc(N[S](=O)(=O)c3ccc(F)cc3)c(Oc4ccc(cc4)C(N)=N)n2)cc1	F4D	4,4'-[(3-{[(4-fluorophenyl)sulfonyl]amino}pyridine-2,6-diyl)bis(oxy)]dibenzenecarboximidamide
COC(=O)c1[nH]c2ccoc2c1	F4E	methyl 4~{h}-furo[3,2-b]pyrrole-5-carboxylate
CC(C)[C@H]1CC[C@](C)(O)[C@@H]2[C@@H]1C=C(COC2=O)C(O)=O	F4F	(5as,6r,9s,9as)-9-methyl-9-oxidanyl-1-oxidanylidene-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
NC(=O)c1cccn2c(cnc12)c3cccnc3	F4G	3-(pyridin-3-yl)imidazo[1,2-a]pyridine-8-carboxamide
CC1=CN([C@@H]2CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F)C(=O)NC1=O	F4H	1,5-anhydro-2,3-dideoxy-3-fluoro-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-6-o-phosphono-d-mannitol
C[C@H](O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=C(C=C3C=CC(=O)C=C13)C(=O)NC(=O)N2)C(=O)N[C@@H](CCC(O)=O)C(O)=O	F4I	(2~{s})-2-[[(2~{s})-2-[oxidanyl-[(2~{r},3~{s},4~{s})-2,3,4-tris(oxidanyl)-5-[2,4,8-tris(oxidanylidene)-1,9-dihydropyrimido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxypropanoyl]amino]pentanedioic acid
O=C1N=Cc2cc(Nc3ncnc4nc[nH]c34)ccc12	F4J	5-[(7h-purin-6-yl)amino]-1h-isoindol-1-one
OCc1ccc(cc1)n2cccc2	F4K	(4-pyrrol-1-ylphenyl)methanol
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc3[nH]nnn3	F4L	nalpha-(tert-butoxycarbonyl)-n-1h-tetrazol-5-yl-d-tryptophanamide
C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](CO[P](O)(=O)O[C@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)[C@H]3[C@@H](C)NC4=C(N3C=O)C(=O)N=C(N)N4	F4M	1-[4-({(1r)-1-[(6s,7r)-2-amino-5-formyl-7-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-1-deoxy-5-o-{5-o-[(r)-{[(1r)-1,3-dicarboxypropyl]oxy}(hydroxy)phosphoryl]-alpha-d-ribofuranosyl}-d-ribitol
CN(/N=C/c1cnc2ccc(Br)cn12)[S](=O)(=O)c3cc(ccc3C)[N+]([O-])=O	F4N	~{n}-[(~{e})-(6-bromanylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-~{n},2-dimethyl-5-nitro-benzenesulfonamide
COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C\C=C(C)\C(=O)Nc2c(C)c(OC(C)=O)c3c(c(O)c(C)c(OC)c3C(=O)\C(=C\[C@@](C)(O)[C@@H](O)[C@@H](C)[C@H]1O)C)c2O	F4O	6-methoxy-streptovaricin c
Fc1ccc(cc1)C(N2CCN(CC2)C(=O)n3cncn3)c4ccc(F)cc4	F4P	1-[bis(4-fluorophenyl)methyl]-4-(1h-1,2,4-triazol-1-ylcarbonyl)piperazine
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@@]4(O)C[C@@H]5C[C@]5(O[P](O)(O)=O)[C@H]4O3	F4Q	[(1~{s},2~{r},4~{r},6~{s},8~{r})-8-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate
CCCCCCCCCCCCNC=S	F4R	n-dodecylmethanethioamide
[Fe]|1|2|S3[Fe]S|1[Fe]S|2[Fe]3	F4S	fe4-s3 cluster
COC(=O)c1ccc(N2CCCCCC2)c(N[S](=O)(=O)c3ccc(OC)cc3)c1	F4T	methyl 4-(azepan-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoate
Oc1ccc2C(=O)N([C@H]3CCC(=O)NC3=O)C(=O)c2c1	F4U	2-[(3~{s})-2,6-bis(oxidanylidene)piperidin-3-yl]-5-oxidanyl-isoindole-1,3-dione
OC(=O)CCC1=Nc2sc3CCCc3c2C(=O)N1	F4W	3-(12-oxidanylidene-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-10-yl)propanoic acid
CC1(C)c2ccccc2[N+](=C1\C=C\c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)CCCCCCCC(O)=O	F4X	8-[2-[(e)-2-[4-[(2s,3r,4s,5r,6r)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-indol-1-ium-1-yl]octanoic acid
Oc1nc(Cl)c(Cl)cc1Cl	F4Z	 3,5,6-trichloro-2-pyridinol
CC(=O)OO	F50	ethaneperoxoic acid
Cc1c(nc2cnccc2c1C(O)=O)c3ccc(cc3)c4ccccc4	F51	2-([1,1'-biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid
OC(=O)COc1cc(Cl)c(Cl)cc1Cl	F52	2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(CO)cc4	F53	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(1s,2r)-1-benzyl-3-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-hydroxypropyl}carbamate
Cc1ccc(c(Cl)n1)c2ccc(cc2)c3nc4ccc(F)cc4c(C(O)=O)c3C	F54	2-[4-(2-chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid
OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O	F55	n-{[(4-chlorophenyl)carbonyl]carbamoyl}-beta-d-glucopyranosylamine
C\C=C\C[C@H](C)C[C@H](C)C(=O)C1=C(O)C=CNC1=O	F56	3-[(e,2s,4s)-2,4-dimethyloct-6-enoyl]-4-oxidanyl-1h-pyridin-2-one
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)CO[P](O)(O)=O	F57	(2r)-1-(decanoyloxy)-3-(phosphonooxy)propan-2-yl octadecanoate
OC[C@H]1O[C@@H](NC(=O)NC(=O)C2CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O	F58	n-[(cyclohexylcarbonyl)carbamoyl]-beta-d-glucopyranosylamine
OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc(cc2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O	F59	n-[(biphenyl-4-ylcarbonyl)carbamoyl]-beta-d-glucopyranosylamine
CC(C)(Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2)C(O)=O	F5A	2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid
Fc1cc(F)c(F)c(F)c1F	F5B	1,2,3,4,5-pentafluorobenzene
OC(=O)\C=C\c1c(F)c(F)c(F)c(F)c1F	F5C	penta-fluorocinnamic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](=O)(OC(=O)CCCC[C@@H]4SC[C@@H]5N[C@@H](O)N[C@H]45)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	F5D	5'-o-[(s)-({5-[(2r,3as,4s,6ar)-2-hydroxyhexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy){[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]adenosine
CC(C)Cc1ccc2nn(C)cc2c1N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3	F5E	~{n}-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide
C[C@@H]1C[C@H](C)[C@H]([C@@H](C1)C=C)C2=C(O)C=CNC2=O	F5F	3-[(1r,2s,4r,6s)-2-ethenyl-4,6-dimethyl-cyclohexyl]-4-oxidanyl-1h-pyridin-2-one
C[C@@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC=O	F5G	(2r,3r,4s,5r,6s)-3-(acetylamino)-5-(formylamino)-4-hydroxy-6-methyltetrahydro-2h-pyran-2-yl [(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
C[C@H](O[P](O)(O)=O)[C@H]1OC[C@H]([C@H](F)[C@@H]1O)N2C=C(C)C(=O)NC2=O	F5H	3,7-anhydro-1,5,6-trideoxy-5-fluoro-6-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-2-o-phosphono-d-glycero-l-altro-heptitol
C[C@@H]1O[Rh+](O)(O)O[C@H](C)O[Rh+](O)(O)O1	F5I	cis-bis(mi2-acetato-o, o')-tetraaquo-dirhodium(ii)
Nc1ncnc2n(ccc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)[C@H](O)c4ccccc4	F5J	7-[(5r)-5-c-phenyl-beta-d-ribofuranosyl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)C(=O)C(C)C)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	F5L	(1r,2s)-1-hydroxy-2-{[n-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-l-leucyl]amino}-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
OC(=O)c1cc(ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24)N5C(=O)C=CC5=O	F5M	5-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)-2-(6-hydroxy-3-oxo-3h-xanthen-9-yl)benzoic acid
O=C(Cc1cn2ccccc2n1)Nc3ccccc3	F5N	2-(imidazo[1,2-a]pyridin-2-yl)-n-phenylacetamide
COc1cccc(c1F)C2=C(C)N(Cc3c(F)cccc3C(F)(F)F)C(=O)N(C[C@H](NCCCC(O)=O)c4ccccc4)C2=O	F5O	4-[[(1r)-2-[5-(2-fluoranyl-3-methoxy-phenyl)-3-[[2-fluoranyl-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]-1-phenyl-ethyl]amino]butanoic acid
C[C@@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1N	F5P	(2r,3r,4s,5r,6s)-3-(acetylamino)-5-amino-4-hydroxy-6-methyltetrahydro-2h-pyran-2-yl [(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
CN1CCC(CCCCc2ccc(cc2)[S](=O)(=O)Nc3c(ccc4ncccc34)N5CCCC5)CC1	F5Q	4-[4-(1-methylpiperidin-4-yl)butyl]-~{n}-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide
NC(=N)c1ccc(Br)cc1	F5R	4-bromanylbenzenecarboximidamide
COc1ccc(CO/N=C/2Cc3cc(O)cc(O)c3C(=O)O[C@H](C)C[C@H]4O[C@@H]4/C=C\C=C/2)cc1	F5S	(1ar,2z,4e,6e,14r,15ar)-9,11-dihydroxy-6-{[(4-methoxyphenyl)methoxy]imino}-14-methyl-1a,6,7,14,15,15a-hexahydro-12h-oxireno[e][2]benzoxacyclotetradecin-12-one
C[C@@H]1O[Rh+]2(O)O[C@@H](C)O[Rh+](O)(O1)O[C@H](O2)C(F)(F)F	F5T	cis-bis(mi2-acetato-o, o')-(mi2-trifluoroacetato-o, o')-diaquo-dirhodium (ii)
COc1ccc2[nH]cc(CCN)c2c1	F5U	2-(5-methoxy-1h-indol-3-yl)ethanamine
Cn1cc(cn1)c2ccc3C(=O)N(C)C=C(c4cccc(N[S](C)(=O)=O)c4)c3c2	F5V	n-{3-[2-methyl-6-(1-methyl-1h-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide
CCC[n+]1c2CCCc2c(N)c3CCCc13	F5W	2-propyl-2-azoniatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-8-amine
COc1ccc2c(CCN)c[nH]c2c1	F5X	2-(6-methoxy-1h-indol-3-yl)ethanamine
CC[S](=O)(=O)c1ccc(OC)c(c1)C2=CN(C)C(=O)c3ccc(cc23)c4cnn(C)c4	F5Y	4-[5-(ethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methyl-1h-pyrazol-4-yl)isoquinolin-1(2h)-one
CC(C)Cc1ccc2ncccc2c1N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3	F5Z	4-[4-(1-methylpiperidin-4-yl)butyl]-~{n}-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide
Oc1ccc2cc[nH]c2c1	F60	1h-indol-6-ol
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCC	F61	n-[(2s,3s,4r)-1-(alpha-d-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
COc1cc(ccc1Nc2ncc3C(=CC(=O)N(c4cccc(NC(=O)C=C)c4)c3n2)C)N5CCN(C)CC5	F62	n-[3-[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-7-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CNCc1oc(Oc2cccnc2)cc1	F63	n-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine
COc1ncc(COc2ccc(cc2)C3=CCN(CC[C@@](C)(C(=O)NO)[S](C)(=O)=O)C(=O)C3)cc1Cl	F64	(2s)-4-[4-{4-[(5-chloro-6-methoxypyridin-3-yl)methoxy]phenyl}-2-oxo-3,6-dihydropyridin-1(2h)-yl]-n-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
COC(=O)c1ccc(N2CCCCCC2)c(N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3)c1	F65	methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate
Cc1[nH]c2ccccc2c1CCN	F66	2-(2-methyl-1h-indol-3-yl)ethanamine
C[C@H]1NC(=O)c2ccc(Nc3ccncn3)cc12	F67	(3r)-3-methyl-5-[(pyrimidin-4-yl)amino]-2,3-dihydro-1h-isoindol-1-one
Cc1ccc(cc1)C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	F68	n-{[(4-methylphenyl)carbonyl]carbamoyl}-beta-d-glucopyranosylamine
OCc1ccccc1c2sccc2	F69	(2-thiophen-2-ylphenyl)methanol
FC(F)(F)c1ccccc1C(=O)Nc2cccc(c2)c3ccccc3	F6A	n-biphenyl-3-yl-2-(trifluoromethyl)benzamide
N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2c(F)cccc2F	F6B	n-(2,6-difluoro-benzyl)-4-sulfamoyl-benzamide
CCc1c(C)c2C=C3N=C(C=C4[N@@]5[Mg]n2c1C=C6N=C7C(=C5C(=C4C)CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H](C(=O)OC)C(=O)C7=C6C)C(=C3C=C)C=O	F6C	chlorophyll f
COc1ccccc1[C@H](N)CNc2cc(C)nc3nc(N[C@H](CC#N)c4cccc(Cl)c4)nn23	F6D	(3r)-3-[(7-{[(2s)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile
CCCN1CCN(C[C@H](Cc2ccc(cc2)c3ccccc3)C1=O)C(=O)c4c[nH]cn4	F6E	(6~{s})-1-(1~{h}-imidazol-4-ylcarbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
O[P](O)(=O)OCCNC(=O)c1ccc(OC(F)(F)F)cc1	F6F	2-{[4-(trifluoromethoxy)benzoyl]amino}ethyl dihydrogen phosphate
NC1=NCN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N1	F6G	6-amino-3-{2-deoxy-5-o-[(r)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-d-erythro-pentofuranosyl}-3,4-dihydro-1,3,5-triazin-2(1h)-one
C[C@@H](O[P](O)(O)=O)[C@H]1OC[C@H]([C@H](F)[C@@H]1O)N2C=C(C)C(=O)NC2=O	F6H	3,7-anhydro-1,5,6-trideoxy-5-fluoro-6-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-2-o-phosphono-d-glycero-l-allo-heptitol
FC(F)(F)c1cccc(c1)[S](=O)(=O)N2C[C@@H](C(=O)Nc3[nH]nnn3)c4ccccc4C2	F6I	(4s)-n-(1h-tetrazol-5-yl)-2-[3-(trifluoromethyl)benzene-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CC(C)Cc1cc(ccc1C(O)=O)c2c[nH]c3ncc(cc23)c4ccccc4	F6J	2-(2-methylpropyl)-4-(5-phenyl-1h-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
C[C@]1(O)[C@@H](CCCCl)C(=O)N[C@]1(C=O)[C@@H](O)[C@H]2CCCC=C2	F6K	homosalinosporamide a-bound form
CC1(C)c2ccccc2[N+](=C1\C=C\c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)Cc5ccc(cc5)C(O)=O	F6L	4-[[2-[(e)-2-[4-[(2s,3r,4s,5r,6r)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-2h-indol-1-yl]methyl]benzoic acid
CCCNc1nc(Nc2ccc(cc2)C#N)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)\C=C\CN(C)C	F6M	n-[(2s)-1-[5-[2-[(4-cyanophenyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxidanylidene-propan-2-yl]-4-(dimethylamino)-n-methyl-but-2-enamide
NCc1occ(n1)C(O)=O	F6N	2-(aminomethyl)-1,3-oxazole-4-carboxylic acid
COc1cc(ccc1Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)N4CCC(CC4)N5CCN(C)CC5	F6O	n4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-n2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
OC[C@@]1(O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O	F6P	6-o-phosphono-beta-d-fructofuranose
O[S](=O)(=O)CCCn1c2ccccc2[n+]3c1c4cccc[n+]4[Pd]3(Cl)Cl	F6Q	n,n-pyridylbenzimidazole derivative-pd complex
OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	F6R	fructose-6-phosphate
C[C@@H](CC(=O)NCc1ccc2NC(=O)Nc2c1)c3c(F)cccc3F	F6T	(3~{s})-3-[2,6-bis(fluoranyl)phenyl]-~{n}-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]butanamide
C[C@@H](O[P](O)(O)=O)[C@@H](CO)NC(=O)Cn1cnc2c(N)ncnc12	F6U	[(2r,3r)-3-[2-(6-aminopurin-9-yl)ethanoylamino]-4-oxidanyl-butan-2-yl] dihydrogen phosphate
N[S](=O)(=O)c1ccc(SCCc2ccccc2)cc1	F6W	4-(2-phenylethylsulfanyl)benzenesulfonamide
C[C@@H](O[P](O)(O)=O)[C@@H](CO)NC(=O)CN1C=CC(=NC1=O)N	F6X	[(2r,3r)-3-[2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)ethanoylamino]-4-oxidanyl-butan-2-yl] dihydrogen phosphate
OC(=O)c1ccc2C(=O)O[C@]3(c4ccc(O)cc4Oc5cc(O)ccc35)c2c1	F6Y	3',6'-dihydroxy-3-oxo-3h-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid
OC(=O)c1ccc2c(c1)C(=O)O[C@@]23c4ccc(O)cc4Oc5cc(O)ccc35	F6Z	3',6'-dihydroxy-3-oxo-3h-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
O=C(OCC#N)c1ccc(cc1)C2=CC(=O)c3ccccc3O2	F70	cyanomethyl 4-(4-oxo-4h-chromen-2-yl)benzoate
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3sc(cc3)c4oncc4	F71	3-hydroxy-n-[(2s,3r)-3-hydroxy-4-([(2s)-2-methylbutyl]{[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino)-1-phenylbutan-2-yl]benzamide
O[C@H](CN(CC1CCCCC1)[S](=O)(=O)c2ccc3ncsc3c2)[C@H](Cc4ccccc4)NC(=O)c5cccc(O)c5	F72	n-{(2s,3r)-4-[(1,3-benzothiazol-6-ylsulfonyl)(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide
C[C@@H](O[P](O)(O)=O)[C@@H](CO)NC(=O)Cn1cnc2C(=O)NC(=Nc12)N	F73	[(2r,3r)-3-[2-(2-azanyl-6-oxidanylidene-1h-purin-9-yl)ethanoylamino]-4-oxidanyl-butan-2-yl] dihydrogen phosphate
NC1=NC(=O)c2nc(Cl)n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c2N1	F74	8-chloro-2'-deoxyguanosine 5'-(dihydrogen phosphate)
NCc1scc(n1)C(O)=O	F75	2-(aminomethyl)-1,3-thiazole-4-carboxylic acid
N[S](=O)(=O)c1ccc(NC(=O)COC(=O)c2c3CCCCCc3nc4ccccc24)cc1	F76	2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6h-cyclohepta[b]quinoline-11-carboxylate
CCc1ccc(N[S](=O)(=O)c2ccc(F)cc2)c(C(O)=O)c1C	F77	3-ethyl-6-{[(4-fluorophenyl)sulfonyl]amino}-2-methylbenzoic acid
COc1ccc(cc1)[S](=O)(=O)N(CCCc2ccccc2)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4	F78	3-hydroxy-n-[(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](3-phenylpropyl)amino}-1-phenylbutan-2-yl]benzamide
CCc1ccc(N[S](=O)(=O)c2ccc(F)cc2)c(C(O)=O)c1OCCN	F79	2-(2-aminoethoxy)-3-ethyl-6-{[(4-fluorophenyl)sulfonyl]amino}benzoic acid
FC(F)(F)c1ccccc1C(=O)Nc2cccc(Oc3ccccc3)c2	F7A	n-(3-phenoxyphenyl)-2-(trifluoromethyl)benzamide
Clc1ccc2SCCC(=O)c2c1	F7B	6-chloranyl-2,3-dihydrothiochromen-4-one
O[C@H](C(O)=O)C(=O)C(O)=O	F7C	(2~{s})-2-oxidanyl-3-oxidanylidene-butanedioic acid
C[C@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O	F7D	(7r)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5h)-one
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)[C@@H](O)C1=O	F7E	[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},6~{r})-6-methyl-3,4-bis(oxidanyl)-5-oxidanylidene-oxan-2-yl] hydrogen phosphate
Cc1cc2N(C[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C@@]34ON4c2cc1C	F7F	3-pyridin-4-yl-2,4-dihydro-indeno[1,2-.c.]pyrazole
CC1=CN([C@H]2C[C@@]3(O)C[C@@H]4C[C@]4(O)[C@H]3O2)C(=O)N=C1N	F7H	4-azanyl-1-[(1~{s},2~{r},4~{s},6~{s},8~{r})-2,6-bis(oxidanyl)-9-oxatricyclo[4.3.0.0^{2,4}]nonan-8-yl]-5-methyl-pyrimidin-2-one
O=C(NCc1ccccc1)c2ccc3cc2OCCOCCNc4ccn5ncc3c5n4	F7I	~{n}-(phenylmethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
Cn1cc(C2CCN(CC2)C(=O)C3CCCC3)c4c(C)c(NC(=O)c5cccc(c5)C#N)ccc14	F7J	3-cyano-n-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1h-indol-5-yl}benzamide
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@@]4(O)C[C@@H]5C[C@]5(O)[C@H]4O3	F7K	2-azanyl-9-[(1~{s},2~{r},4~{s},6~{s},8~{r})-2,6-bis(oxidanyl)-9-oxatricyclo[4.3.0.0^{2,4}]nonan-8-yl]-1~{h}-purin-6-one
O[C@H](COCc1ccccc1F)CN2CCCC2	F7L	(2s)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan-2-ol
Cn1cc(C2CCN(CC2)C(=O)C3CCCCC3)c4cc(NC(=O)c5cc(ccn5)C#N)ccc14	F7M	4-cyano-n-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1h-indol-5-yl}pyridine-2-carboxamide
CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCc4ncc(cc4C3)C(F)(F)F	F7N	[(3~{s},4~{s})-3-methoxyoxan-4-yl]-[(1~{r},3~{s})-3-propan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{h}-1,6-naphthyridin-6-yl]carbonyl]cyclopentyl]azanium
Nc1ncnc2n(CC(=O)N[C@H](CO)CO[P](O)(O)=O)cnc12	F7O	[(2r)-2-[2-(6-aminopurin-9-yl)ethanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate
C[C@@H](O)C(C)(C)n1cc(C[C@H](N)C(O)=O)c2ccccc12	F7P	1-[(3r)-3-hydroxy-2-methylbutan-2-yl]-l-tryptophan
N[C@@H](CC1(OO)C=CC(=O)C=C1)C(O)=O	F7Q	(2~{s})-2-azanyl-3-[1-(dioxidanyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-yl]propanoic acid
NC1=NC(=O)N(CC(=O)N[C@H](CO)CO[P](O)(O)=O)C=C1	F7R	[(2r)-2-[2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)ethanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate
CN[C@@H](C[C@H](C)CO)C(O)=O	F7S	(4s)-5-hydroxy-n-methyl-l-leucine
O[S](=O)(=O)CCCn1c2ccccc2[n+]3c1c4cccc[n+]4[Pt]3(Cl)Cl	F7T	alkylated sulphonate-n,n-pyridylbenzimidazole-pt complex
NC1=Nc2n(CC(=O)NC(CO)CO)cnc2C(=O)N1	F7U	2-(2-azanyl-6-oxidanylidene-1h-purin-9-yl)-n-[1,3-bis(oxidanyl)propan-2-yl]ethanamide
C/C=C/C[C@H](N)C(O)=O	F7V	(2s,4e)-2-aminohex-4-enoic acid
N[C@@H](Cc1c[nH]c2c(F)cccc12)C(O)=O	F7W	7-fluorotryptophan
NC1=Nc2n(CC(=O)N[C@H](CO)CO[P](O)(O)=O)cnc2C(=O)N1	F7X	[(2r)-2-[2-(2-azanyl-6-oxidanylidene-1h-purin-9-yl)ethanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate
CC[C@@H]1[C@H](C)C[C@@H]2[C@H]3C[C@H]4/C=C/C(=C5/C(=O)N[C@@H](CCCNC(=O)\C=C/C[C@@H]4[C@H]3[C@@H]6O[C@@H]6[C@@H]12)C5=O)O	F7Z	(1z,3e,5s,7r,8r,10r,11r,12s,13r,15s,16r,17s,19z,26s)-11-ethyl-2-hydroxy-10-methyl-22,27-diaza-14 oxahexacyclo[24.2.1.05,17.07,16.013,15.08,12]nonacosa-1(2),3,19-triene-21,28,29-trione
CNc1cc(C)nc(Nc2ccc(OC)c(c2)C3=CCNCCC3)n1	F80	n2-[4-methoxy-3-(2,3,4,7-tetrahydro-1h-azepin-5-yl)phenyl]-n4,6-dimethyl-pyrimidine-2,4-diamine
COc1cccc(Br)c1O	F81	2-bromo-6-methoxyphenol
COc1cc(Oc2ncnc3cc(OC)c(OC)cc23)ccc1CC(=O)Nc4cnn(c4)C(C)C	F82	2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxy-phenyl]-~{n}-(1-propan-2-ylpyrazol-4-yl)ethanamide
OC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)Nc3ccc(Cl)cc3	F83	(3r)-n-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CC(C)(C)c1ccc(cc1)C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	F85	n-[(4-tert-butylbenzoyl)carbamoyl]-beta-d-glucopyranosylamine
Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C#N	F86	[(2~{r},3~{s},4~{r},5~{r})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
CC(C)CCN1[C@H](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12	F87	(7r)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5h)-one
CCn1cc(CC(=O)Nc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)cn1	F88	~{n}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-yl)ethanamide
CC1=Nc2ccc3ccc(CNc4ccc5c(CN([C@@H](CCC(O)=O)C(O)=O)C5=O)c4)cc3c2C(=O)N1	F89	s)-2-(5(((1,2-dihydro-3-methyl-1-oxobenzo(f)quinazolin-9-yl)methyl)amino)1-oxo-2-isoindolinyl)glutaric acid
OC(=O)c1cccc2c3CCCCc3n(Cc4ccccc4C(F)(F)F)c12	F8A	9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1h-carbazole-8-carboxylic acid
COc1cc2ncnc(Oc3ccc(NC(=O)Cn4cc(nn4)C(C)C)cc3)c2cc1OC	F8B	~{n}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide
CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)C(=O)C(C)C)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	F8C	(1s,2s)-1-hydroxy-2-{[n-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-l-leucyl]amino}-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(=O)N1C[C@@H](CO)[C@@H]2Oc3ccc(Cl)cc3[C@H]12	F8D	1-[(3s,3as,8bs)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1h-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one
COC(=O)c1cc(Nc2ncnc3[nH]ccc23)ccc1Br	F8E	methyl 2-bromo-5-(7h-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate
N[C@@H]1[C@@H](O)O[C@@H]([C@H](O)[C@H]1O)C(O)=O	F8F	(2s,5s)-5-azanyl-3,4,6-tris(oxidanyl)oxane-2-carboxylic acid
C[C@@H]1CCC(=C(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)[C@@]15CCC(=O)O5)O	F8G	s-{(3r,5r,9r)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (5r,10r)-7-hydroxy-10-methyl-2-oxo-1-oxaspiro[4.5]dec-6-ene-6-carbothioate (non-preferred name)
COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(nn4)C(C)C)cc3)ncnc2c1	F8H	~{n}-[4-[[5-fluoranyl-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide
CC(C)(C)NC(=O)c1ccc2cc1OCCOCCNc3ccn4ncc2c4n3	F8I	~{n}-~{tert}-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
CC(C)NC(=O)Cn1cc(CN2CCN(C)CC2)c3ccc(NC(=S)NCCc4c[nH]c5ccccc45)cc13	F8J	2-{6-({[2-(1h-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1h-indol-1-yl}-n-(propan-2-yl)acetamide
COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)c(OC)c2	F8K	[4-[[2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
CC(C)=CCCC(C)=CCCC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CO[P](O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	F8L	[(2z,6e,10e,14z,18e,22z,26z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] [(2s,3s,4s,5r)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl] hydrogen phosphate
CN(C)CCCc1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(O)=O	F8M	2-amino-7-[3-(dimethylamino)propyl]-5-oxo-5h-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
COc1cccc(c1)c2cccc(CC3(CCOCC3)C(=O)NCCCn4ccnc4)c2	F8N	~{n}-(3-imidazol-1-ylpropyl)-4-[[3-(3-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CCCC[C@@H](C)C[C@@H](C)C(O)=O	F8O	(2~{r},4~{r})-2,4-dimethyloctanal
Nc1nc2Oc3ccc(cc3C(=O)c2cc1C(O)=O)C4CCC(F)(F)CC4	F8P	2-amino-7-(4,4-difluorocyclohexyl)-5-oxo-5h-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)c(OC)c2F	F8Q	[4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
COc1cc2CCN(C(=O)CN(C)C)c2cc1Nc3nc(Nc4ccccc4[S](=O)(=O)C(C)C)c5[nH]ccc5n3	F8R	2-(dimethylamino)-1-[5-methoxy-6-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-5h-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
Nc1nc2Oc3ccc(cc3C(=O)c2cc1C(O)=O)C4CC[S](=O)(=O)CC4	F8S	2-amino-7-(1,1-dioxo-1lambda~6~-thian-4-yl)-5-oxo-5h-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)cc2	F8T	[4-[[4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
O[C@@H](C[S](O)(=O)=O)[C@@H](O)C[S](O)(=O)=O	F8U	(2r,3r)-2,3-bis(oxidanyl)butane-1,4-disulfonic acid
CS[C@]1(CCN(CC(=O)N2CCN(CC2)c3ccc(cc3)c4ncccn4)C1)C(=O)Nc5ccc6[nH]nc(c7ccc(F)cc7)c6c5	F8V	(3s)-n-[3-(4-fluorophenyl)-1h-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide
OC(=O)C(O)(CC(=O)NCCCCNCCCNC(=O)c1ccc(O)c(O)c1)CC(=O)NCCCCNCCCNC(=O)c2ccc(O)c(O)c2	F8W	4-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-[2-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-4-oxidanylidene-butanoic acid
N[C@@H]1[C@H](O)O[C@@H]([C@@H](O)[C@H]1O)C(O)=O	F8X	2-amino-2-deoxy-beta-d-altropyranuronic acid
CCN1[C@H](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12	F8Y	(7r)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-ethyl-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5h)-one
COc1ccc(NC(=O)Nc2ccc3O[C@@H](CN(C)Cc4ccc5OCOc5c4)[C@@H](C)CN([C@@H](C)CO)C(=O)c3c2)cc1	F8Z	1-[(2~{r},3~{s})-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-methyl-6-oxidanylidene-5-[(2~{s})-1-oxidanylpropan-2-yl]-3,4-dihydro-2~{h}-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea
NC(=N)SCc1ccc(Cl)cc1	F90	4-chlorobenzyl carbamimidothioate
C1COc2cc(NCc3ccncc3)ccc2O1	F91	n-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)[C@H]4CC[C@H](O)CC4	F92	4-[5-(2-azanylpyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-ol
N[C@H]([C@@H](O)c1ccc(O)c(Cl)c1)C(O)=O	F93	(2r,3s)-2-azanyl-3-(3-chloranyl-4-oxidanyl-phenyl)-3-oxidanyl-propanoic acid
Oc1ccc2C(=O)C=C(Oc2c1)c3cccc(O)c3	F94	7-hydroxy-2-(3-hydroxyphenyl)-4h-chromen-4-one
OC(=O)CC1=CC(=O)Oc2c(O)c(O)ccc12	F95	(7,8-dihydroxy-2-oxo-2h-chromen-4-yl)acetic acid
O[C@H]1CCCN[C@@H]1CC(=O)Cn2cnc3ccc(cc23)c4cccc(F)c4	F96	1-[6-(3-fluorophenyl)benzimidazol-1-yl]-3-[(2r,3s)-3-oxidanylpiperidin-2-yl]propan-2-one
CC(C)n1ncc2cnc(Nc3cc(nc(n3)N4CCC(F)(F)C4)[C@@H]5CCNC5)cc12	F97	n-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3r)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1h-pyrazolo[4,3-c]pyridin-6-amine
CC(=O)N(O)CCC[P](O)(O)=O	F98	3-[ethanoyl(hydroxy)amino]propylphosphonic acid
Cc1c(Cl)ccc2n(CC(=O)C[C@H]3NCCC[C@@H]3O)cnc12	F99	1-(5-chloranyl-4-methyl-benzimidazol-1-yl)-3-[(2r,3s)-3-oxidanylpiperidin-2-yl]propan-2-one
CN(C)Cc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1	F9A	n-{3-[(dimethylamino)methyl]phenyl}-2-(trifluoromethyl)benzamide
OCC(CO)NC[C@H](O)COc1cccc2ccccc12	F9B	2-[[(2~{s})-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]propane-1,3-diol
Cc1c(Br)cnc2n(CC(=O)C[C@H]3NCCC[C@@H]3O)cnc12	F9C	1-(6-bromanyl-7-methyl-imidazo[4,5-b]pyridin-3-yl)-3-[(2r,3s)-3-oxidanylpiperidin-2-yl]propan-2-one
N[C@H](CC#C)C(O)=O	F9D	(2r)-2-aminopent-4-ynoic acid
CC(C)[C@H](N)C(=O)OC[C@H](CO)OCn1cnc2C(=O)N=C(N)Nc12	F9E	[(2~{s})-2-[(2-azanyl-6-oxidanylidene-3~{h}-purin-9-yl)methoxy]-3-oxidanyl-propyl] (2~{s})-2-azanyl-3-methyl-butanoate
O[P](O)(=O)OCCN[S](=O)(=O)c1ccc(OC(F)(F)F)cc1	F9F	2-({[4-(trifluoromethoxy)phenyl]sulfonyl}amino)ethyl dihydrogen phosphate
COc1ccc(Br)cc1O	F9G	5-bromo-2-methoxyphenol
CC1(C)CN(C(=O)O1)[C@@]2(CN(C(=O)c3cccc(c3)C(F)(F)F)c4ccccc24)C(=O)Nc5[nH]nnn5	F9H	(3s)-3-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-n-(1h-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1h-indole-3-carboxamide
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CN[S](=O)(=O)c4ccc5ccccc5c4)C(O)=O)[C@H]2O)[C@@H]1O	F9I	(2~{s},4~{s},5~{r},6~{r})-5-acetamido-2-[(2~{s},3~{r},4~{s},5~{s},6~{r})-2-[(2~{r},3~{s},4~{r},5~{r},6~{r})-5-acetamido-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-3,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-4-yl]oxy-6-[(1~{r},2~{r})-3-(naphthalen-2-ylsulfonylamino)-1,2-bis(oxidanyl)propyl]-4-oxidanyl-oxane-2-carboxylic acid
C[C@H](Oc1nc(Nc2[nH]nc(C)c2)nc(N3CCOCC3)c1F)c4ncc(F)cn4	F9J	5-fluoro-4-[(1s)-1-(5-fluoropyrimidin-2-yl)ethoxy]-n-(5-methyl-1h-pyrazol-3-yl)-6-morpholino-pyrimidin-2-amine
CN1CCC[C@@H](C(=O)N[C@H]2CCCCCCCNc3ccc(F)cc3[S](=O)(=O)NC(=O)[C@]4(C[C@H]4C=C)NC(=O)[C@@H]5C[C@H](CN5C2=O)OC(=O)N6Cc7cccc(F)c7C6)C1=O	F9K	(1'r,2r,2's,6s,24as)-17-fluoro-6-(1-methyl-2-oxopiperidine-3-carboxamido)-19,19-dioxido-5,21,24-trioxo-2'-vinyl-1,2,3,5,6,7,8,9,10,11,12,13,14,20,21,23,24,24a-octadecahydrospiro[benzo[s]pyrrolo[2,1-g][1,2,5,8,18]thiatetraazacycloicosine-22,1'-cyclopro-2-carboxylatepan]-2-yl 4-fluoroisoindoline
Cc1sc(c(C)n1)c2csc(Nc3ccc(cn3)C(=O)N4[C@H]5CC[C@@H]4CN(C5)c6ncc(cn6)C(F)(F)F)n2	F9M	[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridin-3-yl]-[(1~{s},5~{r})-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CN(C)CCCN[S](=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)c1	F9N	3-[[6-(cyclohexylmethoxy)-7~{h}-purin-2-yl]amino]-~{n}-[3-(dimethylamino)propyl]benzenesulfonamide
O[C@H]1CCCN[C@@H]1CCCn2cnc3c(Cl)c(Cl)ccc23	F9O	(2r,3s)-2-[3-[4,5-bis(chloranyl)benzimidazol-1-yl]propyl]piperidin-3-ol
ONC(=O)C1CCCCC1	F9P	n-hydroxycyclohexanecarboxamide
Cc1cc(cc(Cl)n1)c2nnc(N)nc2c3ccc(F)cc3	F9Q	6-(2-chloranyl-6-methyl-pyridin-4-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4	F9R	digitoxin
OCc1cc(ccc1O)C(=O)CNCCCCCCOCCCCc2ccccc2	F9S	1-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-{[6-(4-phenylbutoxy)hexyl]amino}ethan-1-one
CCCCCCc1ccc(Oc2ccc(Oc3cccc(O)n3)cc2)c(O)c1	F9T	6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol
C[C@]12CC/C(C[C@H]1C(=O)C[C@@H]3[C@@H]2CC[C@@]4(C)[C@@H]3CCC4=O)=N/OCCN	F9U	(3z,5r,8r,9s,10r,13s,14r)-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
OC(=O)C[C@H](C(O)=O)c1ccccc1	F9V	(2s)-2-phenylbutanedioic acid
OCC1=C[C@H](Oc2cc(F)cc(F)c2)[C@H](O)[C@@H](O)[C@H]1O	F9W	(1~{r},2~{s},3~{s},6~{s})-6-[3,5-bis(fluoranyl)phenoxy]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CC[C@@H](O)[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	F9X	(2s,3r)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-pentanoic acid
N#Cc1ccc2cc[nH]c2c1	F9Y	1h-indole-6-carbonitrile
CN1CC[C@@H]([C@@H](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl	F9Z	2-(2-chlorophenyl)-8-[(3~{r},4~{r})-1-methyl-3-oxidanyl-piperidin-4-yl]-5,7-bis(oxidanyl)chromen-4-one
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1	FA	folic acid
Nc1cc(F)ccc1C(O)=O	FA0	2-amino-4-fluorobenzoic acid
O[C@@H]1C[C@@](O)(C=C[C@H]1O)C(O)=O	FA1	2,3-anhydro-quinic acid
Nc1ncnc2n(cnc12)[C@@H]3OC[C@H](O[P](O)(O)=O)[C@H]3O	FA2	5-(6-amino-9h-purin-9-yl)-4-hydroxytetrahydrofuran-3-yl dihydrogen phosphate
O[C@@H]1C[C@@](O)(C=C(F)[C@H]1O)C(O)=O	FA3	2-anhydro-3-fluoro-quinic acid
NCCCC[C@@H](NC(=O)CCCCCCCCCc1ccccc1CNC(N)=N)C(=O)NO	FA4	sm-25453
N[C@@H](Cc1ccccc1)C(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	FA5	adenosine-5'-[phenylalaninyl-phosphate]
O\N=C1/C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O	FA6	3-hydroxyimino quinic acid
CC(C)C\C=C\C=C/C(O)=O	FA7	(2z,4e)-7-methylocta-2,4-dienoic acid
Cc1cc2N[C@@H]3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C	FA8	[[(2r,3s,4s)-5-[(4as)-7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-10-yl]-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@H]6NC(=O)NC(=O)[C@]67[C@H](CC(=O)N7c2cc1C)c8ccccc8	FA9	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4s)-5-[(3r,3as,7ar)-10,11-dimethyl-1,4,6-trioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1h-benzo[g]pyrrolo[2,1-e]pteridin-8(4h)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)C6=[N+](Cc7ccc(O)cc7)c2cc1C	FAA	n5-(4-hydroxybenzyl)flavin-adenine dinucleotide
CC(C)C(=O)[N+]1=C2C(=O)NC(=O)N=C2N(C[C@H](O)[C@H](O)[C@H](O)CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)c6cc(C)c(C)cc16	FAB	flavin-adenine dinucleotide-n5-isobutyl ketone
OC(O)(C(F)(F)F)C(F)(F)F	FAC	1,1,1,3,3,3-hexafluoropropanediol
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C	FAD	flavin-adenine dinucleotide
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5c[nH+]c6c(N)ncnc56)c2cc1C	FAE	flavin-n7 protonated-adenine dinucleotide
CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C=O	FAF	2-acetylamino-4-methyl-pentanoic acid (1-formyl-2-phenyl-ethyl)-amide
COc1cc2O[C@H]3O[C@H]([C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14)N(C=O)C6=C(N[C@H]7C[C@H](O)[C@@H](CO[P](O)(O)=O)O7)N=C(N)NC6=O	FAG	[1',2'-dideoxy[2-amino-5-([9-hydroxy-aflatoxinb2-8-yl]-formyl-amino)-6-oxo-1,6-ihydro-pyrimidin-4-ylamino]-ribofuranose]-5-monophosphate group
OC(=O)CF	FAH	fluoroacetic acid
NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1NC=O	FAI	5-(formylamino)-1-(5-o-phosphono-beta-d-ribofuranosyl)-1h-imidazole-4-carboxamide
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C@]67[C@H](C[C@@H](O)N7c2cc1C)c8ccccc8	FAJ	fad-trans-2-phenylcyclopropylamine adduct
N[C@@H](CCCCNC(=O)C(F)(F)F)C(O)=O	FAK	n~6~-(trifluoroacetyl)-l-lysine
CN(C)C[C@@H](O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1	FAL	(2r)-1-[4-({4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCC[C@@H](F)C(N)=O	FAM	alpha-fluoro-amidocarboxymethyldethia coenzyme a complex
O=CNc1ccccc1	FAN	formanilide
Cc1cc2N[C@H]3[C@H](NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C	FAO	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4s)-5-[(4as,10ar)-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2h)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
CN(C)C[C@H](O)COc1ccc(Nc2cc(Nc3c(F)cccc3F)ncn2)cc1	FAP	(2s)-1-[4-({6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc4ccccc4	FAQ	phenylacetyl coenzyme a
C\C=C(C)\CC\C=C(C)\CCC=C(C)C	FAR	farnesyl
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@@H](O)[C@H](O)[C@H](O)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C	FAS	arabino-flavin-adenine dinucleotide
CCCCCCCCCCCCCCCC(O)=O	FAT	1-hexyldecanoic acid
CN(C(=O)c1sc2c(COc3ccccc23)c1)c4ccccc4Cl	FAV	n-(2-chlorophenyl)-n-methyl-4h-thieno[3,2-c]chromene-2-carboxamide
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC	FAW	(2s)-3-hydroxypropane-1,2-diyl ditetradecanoate
Nc1ncnc(N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2)c1NC=O	FAX	[(1r,2s,4r)-4-{[6-amino-5-(formylamino)pyrimidin-4-yl]amino}-2-hydroxycyclopentyl]methyl dihydrogen phosphate
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C=O	FAY	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4s)-5-(8-formyl-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2h)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate
CN(C(=O)c1sc2c(CCOc3cc(NC(C)=O)ccc23)c1)c4ccccc4Cl	FAZ	8-(acetylamino)-n-(2-chlorophenyl)-n-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@](O)(NC1=O)\C(CCO2)=C/C=O	FB	5a-formylbicyclomycin
C[C@H](CCN)[C@@H](C)CCN(CNC(=O)NC(C)=O)C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	FB0	(2r,3s,4s)-5-({[(acetylcarbamoyl)amino]methyl}[(3s,4r)-6-amino-3,4-dimethylhexyl]amino)-2,3,4-trihydroxypentyl [(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
N[S](=O)(=O)c1ccccc1Cl	FB1	2-chlorobenzenesulfonamide
N[S](=O)(=O)c1ccccc1	FB2	benzenesulfonamide
Nc1cc(Cl)ccc1Oc2ccc(Cl)cc2O	FB4	2-(2-amino-4-chlorophenoxy)-5-chlorophenol
N[C@](CCCCB(O)O)(C(F)F)C(O)=O	FB5	2-(difluoromethyl)-6-(dihydroxyboranyl)-l-norleucine
C[C@](N)(CCCCB(O)O)C(O)=O	FB6	6-(dihydroxyboranyl)-2-methyl-l-norleucine
Nc1cc(c(cn1)c2cc(nc(c2)N3CCOCC3)N4CCOCC4)C(F)(F)F	FB7	5-(2,6-dimorpholin-4-ylpyridin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)[S](C)(=O)=O)n2	FB8	4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{n}-(4-methylsulfonylphenyl)pyrimidin-2-amine
COC[C@@H]1[C@@H]([C@@H]2CN(C[C@@H](O)[C@@H](O)CN12)C(=O)Nc3ccc(OC4CC4)cc3)c5ccc(cc5)C#Cc6ccccc6	FB9	(3s,4r,8r,9r,10s)-n-(4-cyclopropyloxyphenyl)-10-(methoxymethyl)-3,4-bis(oxidanyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
[NH3+]Cc1ccc(F)cc1	FBA	4-fluorobenzylamine
Nc1sc2cc(F)ccc2n1	FBB	6-fluoro-1,3-benzothiazol-2-amine
OC(=O)c1ccc(cc1)c2cc(F)cc(F)c2	FBC	3',5'-difluorobiphenyl-4-carboxylic acid
OC(=O)CC[C@H](NC(=O)N[C@@H](CSCc1ccc(F)cc1)C(O)=O)C(O)=O	FBD	n-({(1r)-1-carboxy-2-[(4-fluorobenzyl)sulfanyl]ethyl}carbamoyl)-l-glutamic acid
NC/C=C/CC(O)=O	FBE	(3e)-5-aminopent-3-enoic acid
NC(=N)c1ccc(cc1)C(F)(F)F	FBF	4-(trifluoromethyl)benzenecarboximidamide
OC(=O)c1cc(F)cc2COCOc12	FBG	6-fluoro-4h-1,3-benzodioxine-8-carboxylic acid
CC(C)c1nc(nc(c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(O)=O)N(C)[S](C)(=O)=O	FBI	7-[4-(4-fluoro-phenyl)-6-isopropyl-2-(methanesulfonyl-methyl-amino)-pyrimidin-5-yl]-3,5-dihydroxy-heptanoic acid
ONC(=O)C1=CCCC1	FBJ	n-hydroxycyclopent-1-ene-1-carboxamide
Oc1cccc(c1)c2cccc(n2)c3cccc(c3)C(O)=O	FBK	3-[6-(3-hydroxyphenyl)pyridin-2-yl]benzoic acid
CN(C)C[C@H](O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1	FBL	(2s)-1-[4-({4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol
ONC(=O)C1=CCCCC1	FBM	n-hydroxycyclohex-1-ene-1-carboxamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](Cn4cc(CNC(=O)c5cc(cc(O)c5O)[N+]([O-])=O)nn4)[C@@H](O)[C@H]3O	FBN	5'-deoxy-5'-[4-({[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino}methyl)-1h-1,2,3-triazol-1-yl]adenosine
N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)NO	FBO	l-phenylalanyl-n6-[(benzyloxy)carbonyl]-n1-hydroxy-l-lysinamide
O[C@H]1[C@H](O)[C@@](O)(CO[P](O)(O)=O)O[C@@H]1CO[P](O)(O)=O	FBP	1,6-di-o-phosphono-beta-d-fructofuranose
Cc1nc2cccc(F)c2c(N)c1CSCc3cccc(c3)C(O)(O)C(F)(F)F	FBQ	1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)methyl]thio}methyl)phenyl]-2,2,2-trifluoroethane-1,1-diol
CCCC[C@@]12CCC(=O)C(=C1c3ccc(O)cc3C2)Br	FBR	(9as)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3h-fluoren-3-one
N[S](=O)(=O)c1ccc(F)cc1	FBS	4-fluorobenzenesulfonamide
N[S](=O)(=O)c1c(F)cccc1F	FBT	2,6-difluorobenzenesulfonamide
N[S](=O)(=O)c1cc(F)cc(F)c1	FBU	3,5-difluorobenzenesulfonamide
N[S](=O)(=O)c1ccccc1F	FBV	2-fluorobenzenesulfonamide
N[S](=O)(=O)c1cccc(F)c1	FBW	3-fluorobenzenesulfonamide
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N	FBX	ethyl n-[2-azanyl-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
CCCCN1C(=O)[C@@H](C)N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc12	FBY	(7r)-5-butyl-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-7,8-dihydropteridin-6(5h)-one
C[C@@H](CC(O)=O)c1ccccc1	FBZ	(3s)-3-phenylbutanoic acid
OC(=O)N[C@@H](Cc1ccccc1)C(O)=O	FC0	n-carboxy-l-phenylalanine
CN(C)CCCOC1=CC(=O)Sc2ccccc12	FC1	thiocoumarin
OC(=O)c1oc(cc1)c2cc(Cl)ccc2Cl	FC2	5-(2,5-dichlorophenyl)-2-furoic acid
OC(=O)c1oc(cc1)c2ccccc2C(F)(F)F	FC3	5-[2-(trifluoromethyl)phenyl]-2-furoic acid
C[C@@H](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)cc2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O	FC4	(2r)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-n-(4-sulfamoylphenyl)propanamide
Oc1ccc2OC(=S)C=Cc2c1	FC5	6-hydroxy-2h-chromene-2-thione
N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N	FC6	hexacyanoferrate(3-)
COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@@H]4COC(C)(C)O[C@H]4[C@H](O)[C@H]3O)C5=C(C(C)C)[C@@H]6CCO[C@@H]6[C@]5(C)\C=C1\2	FC7	fusicoccin a-thf
CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]4CCCC[C@@H]4N)nc12	FC8	~{n}2-[(1~{r},2~{s})-2-azanylcyclohexyl]-~{n}6-(3-chlorophenyl)-9-ethyl-purine-2,6-diamine
N[S](=O)(=O)c1ccc(cc1)n2cc(CNC(=S)Nc3ccc(c(c3)C(O)=O)C4=C5C=CC(=O)C=C5Oc6cc(O)ccc46)nn2	FC9	2-(6-hydroxy-3-oxo-3h-xanthen-9-yl)-5-[({[1-(4-sulfamoylphenyl)-1h-1,2,3-triazol-4-yl]methyl}carbamothioyl)amino]benzoic acid
C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	FCA	alpha-d-fucopyranose
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	FCB	beta-d-fucopyranose
O=C1N(c2ccccc2)c3ccccc3C1(Cc4ccncc4)Cc5ccncc5	FCC	1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one
OC(=O)c1oc(cc1)c2ccccc2Cl	FCD	5-(2-chlorophenyl)furan-2-carboxylic acid
CC1=O|[Fe]2|345|O=C(C)[N@@](CCC[C@@H]6NC(=O)[C@H](CCC[N@@](O2)C(=O|3)C)NC(=O)[C@H](CCC[N@@]1O4)NC(=O)CNC(=O)CNC(=O)CNC6=O)O5	FCE	ferrichrome
OC(=O)c1cccc(/C=N/OCCO\N=C\C2=CC(=O)NC(=O)N2)c1	FCF	3-[(1e,7e)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H]6NC(=O)N[C@H](O)[C@]67CC[C@@H](O)N7c2cc1C	FCG	(n5,c4a)-(alpha-hydroxy-propano)-3,4,4a,5-tetrahydro-flavin-adenine dinucleotide
N[C@@H](Cc1ccccc1)[C@H](O)CNCC2CCCCC2	FCH	(2r,3s)-3-amino-1-[(cyclohexylmethyl)amino]-4-phenylbutan-2-ol
CC(=O)[N@]1CCC[C@@H]2NC(=O)CNC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H]3CCC[N@](O[Fe](O1)O[N@@](CCC[C@H](NC2=O)C(=O)N3)C(=O)C)C(=O)C	FCI	ferricrocin-iron
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)O3	FCJ	2'-deoxy-5'-o-[(r)-hydroxy{[(r)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]adenosine
OC(=O)c1cccc(CNCCCO/N=C/C2=CC(=O)NC(=O)N2)c1	FCK	3-({[3-({[(1e)-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methylidene]amino}oxy)propyl]amino}methyl)benzoic acid
N[C@@H](Cc1cccc(Cl)c1)C(O)=O	FCL	3-chloro-l-phenylalanine
CCc1cc(F)c2ccccc2c1CNC(=O)c3c(OC)cc(O)c4c3OC5=CC(=C(C(C)=O)C(=O)[C@@]45C)O	FCM	(9as)-8-acetyl-n-[(2-ethyl-4-fluoronaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
C[C@@H]1O[C@@H]1[P](O)(O)=O	FCN	fosfomycin
[C-]#[O+].N#C[Fe]C#N	FCO	carbonmonoxide-(dicyano) iron
CN(C)C[C@@H](O)COc1ccc(Nc2cc(Nc3c(F)cccc3F)ncn2)cc1	FCP	(2r)-1-[4-({6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol
CC(C)c1[nH]nc2c(NCc3ccc(cc3)c4ccccn4)nc(SCCN)nc12	FCQ	5-(2-azanylethylsulfanyl)-3-propan-2-yl-~{n}-[(4-pyridin-2-ylphenyl)methyl]-2~{h}-pyrazolo[4,3-d]pyrimidin-7-amine
Oc1ccc(cc1)C(F)(F)F	FCR	alpha,alpha,alpha-trifluoro-p-cresol
CC(C)CCN1[C@@H](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12	FCS	(7s)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5h)-one
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](F)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1O	FCT	deoxy-2-fluoro-b-d-cellotrioside
FC(F)(F)c1cccc(c1)C(=O)N2C[C@](NC(=O)N=Cc3ccccc3)(C(=O)Nc4[nH]nnn4)c5ccccc25	FCU	(3s)-3-({[(z)-phenylmethylidene]carbamoyl}amino)-n-(1h-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1h-indole-3-carboxamide
Fc1cc(cc(c1)c2ccccn2)C(=O)NN[S](=O)(=O)c3ccccc3F	FCV	3-fluoro-n'-[(2-fluorophenyl)sulfonyl]-5-(pyridin-2-yl)benzohydrazide
O=C1Cc2cc(ccc2N1)C3CCCCC3	FCW	5-cyclohexyl-1,3-dihydroindol-2-one
CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCC[C@H](F)C(O)=O	FCX	alpha-fluoro-carboxymethyldethia coenzyme a complex
N[C@@H](CS)C(O)=O	FCY	free cysteine
CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(C)nc(N)nc14	FCZ	5-(6-azanyl-4-methyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CCC(=O)N(C1CCN(CCNC(=O)CCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(O)=O)CC1)c2ccccc2	FD0	2-[2-[2-[2-[[5-oxidanylidene-5-[2-[4-[phenyl(propanoyl)amino]piperidin-1-yl]ethylamino]pentanoyl]amino]ethanoylamino]ethanoylamino]ethanoylamino]ethanoic acid
NC(=N)c1cccc(C[C@H](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCC[C@@H]4C(O)=O)c1	FD1	n-alpha-(2-naphthylsulfonyl)-n-(3-amidino-l-phenylalaninyl)-d-pipecolinic acid
COC(=O)[C@H]1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3	FD2	n-alpha-(2-naphthylsulfonyl)-n(3-amidino-l-phenylalaninyl)isopipecolinic acid methyl ester
NC(=N)c1cccc(C[C@H](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCNCC4)c1	FD3	n-alpha-(2-naphthylsulfonyl)-3-amidino-l-phenylalanine piperazide
CC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3	FD4	n-alpha-(2-naphthylsulfonyl)-n(3-amidino-l-phenylalaninyl)-4-acetyl-piperazine
Cc1cc2N=C3C(=O)N(OCC[S](O)(O)c4ccc(NNc5c(N)c6c(O)c(NNc7ccc(cc7)[S](C)(O)O)c(cc6cc5[S](O)(O)O)[S](O)(O)O)cc4)C(=O)N=C3N(C[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C	FD5	[5-[3-[2-[[4-[2-[1-azanyl-7-[2-[4-[methyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]hydrazinyl]-8-oxidanyl-3,6-bis[tris(oxidanyl)-$l^{4}-sulfanyl]naphthalen-2-yl]hydrazinyl]phenyl]-bis(oxidanyl)-$l^{4}-sulfanyl]ethoxy]-7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
CN1CCN(CC1)NCCN2c3ccccc3Sc4ccc(Cl)cc24	FD6	n-[2-(2-chloranylphenothiazin-10-yl)ethyl]-4-methyl-piperazin-1-amine
CCNC(=N)NC(=O)Nc1c(CC)cccc1CC	FD7	n-(2,6-diethylphenyl)-n'-(n-ethylcarbamimidoyl)urea
Fc1c(F)c(F)c(Oc2cccc(NC(=O)c3ccccc3C(F)(F)F)c2)c(F)c1F	FD8	n-[3-(pentafluorophenoxy)phenyl]-2-(trifluoromethyl)benzamide
Cc1onc(C)c1Cn2cc(C#N)c3cc(Oc4ccc(NC(=O)[C@@H]5CCCN5)cc4)ccc23	FD9	(2s)-n-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
Cc1cc2NC3=C(NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C	FDA	dihydroflavine-adenine dinucleotide
Cc1c[nH]c2N=C(N)NC(=O)c12	FDB	2-amino-5-methyl-3h-pyrrolo[2,3-d]pyrimidin-4(7h)-one
[O][C@@H]1O|[Fe]23|4|O[C@H]([O])CC5(C[C@H]([O])O|[Fe]|67(|O[C@@H]([O])CC(C1)([C@H]([O])O|6)[OH]27)[OH]35)[C@@H]([O])O|4	FDC	iron(iii) dicitrate
Cc1c(C)c2C=C3C(=C(CCC(O)=O)C4=[N@+]3[Fe@@+3]56n2c1C=C7C(=C(C)C(=[N@@+]57)C=C8[N@@]6C(=C4)C(=C8C)CCC(O)=O)C)C	FDD	fe(iii) 2,4-dimethyl deuteroporphyrin ix
CC1=CC2=Cc3n4[Fe][N@@]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4cc3C)C(=C6CCC(O)=O)C)C	FDE	fe(iii) deuteroporphyrin ix
CC(/CCC=C(CF)CF)=C\CCC(/C)=C/CO[P@@](O)(=O)O[P](O)(O)=O	FDF	(2e,6e)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate
NC1=NC2=C(NC(=O)N2[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F)C(=O)N1	FDG	2-amino-9-(2-deoxy-2-fluoro-5-o-phosphono-beta-d-arabinofuranosyl)-7,9-dihydro-1h-purine-6,8-dione
CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(Cl)nc(N)nc14	FDH	5-(6-azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CCC(CC)C(=O)Nc1cc(ccc1NC(C)=O)C(O)=O	FDI	4-(n-acetylamino)-3-[n-(2-ethylbutanoylamino)]benzoic acid
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@H](Cl)[P](O)(O)=O)O2)C(=O)NC1=O	FDJ	5'-o-[(r)-{[(r)-[(r)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]thymidine
OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	FDK	(1~{s},2~{s},3~{s},4~{s})-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
CC(=O)NCCCC[C@H](N)C(=O)Nc1ccc2C(=CC(=O)Oc2c1)C	FDL	n~6~-acetyl-n-(4-methyl-2-oxo-2h-chromen-7-yl)-l-lysinamide
CC1=CN([C@H]2C[C@H](F)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	FDM	3'-fluoro-3'-deoxythymidine monophosphate
C[C@]1(OC(=O)N(Nc2ccccc2)C1=O)c3ccc(F)cc3F	FDN	(5s)-3-anilino-5-(2,4-difluorophenyl)-5-methyl-1,3-oxazolidine-2,4-dione
CN[C@H](CC(C)C)C(N)=O	FDO	(2~{r})-4-methyl-2-(methylamino)pentanamide
OC[C@]1(O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O)O[P](O)(O)=O	FDP	2,6-di-o-phosphono-beta-d-fructofuranose
O[C@H]1[C@H](O)[C@H](C[P](O)(O)=O)O[C@@H]1CO[P](O)(O)=O	FDQ	2,5-anhydro-1-deoxy-1-phosphono-6-o-phosphono-d-glucitol
CC1=Nc2sc3CCCc3c2C(=O)N1	FDR	2-methyl-3,5,6,7-tetrahydro-4h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
OC(=O)c1ccccc1[C@@H]2c3ccc(O)cc3Oc4cc(O)ccc24	FDS	fluorescin
Cn1cc(nn1)[C@H]2SC=C(NC=C2C=O)C(O)=O	FDT	(7r)-6-formyl-7-(1-methyl-1h-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
OC[C@H]1O[C@H]([C@@H](F)[C@@H]1O)N2C=C(C#C)C(=O)NC2=O	FDU	1-(2-deoxy-2-fluoro-beta-d-arabinofuranosyl)-5-ethynylpyrimidine-2,4(1h,3h)-dione
C[C@@H]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C)C(=O)NC2=O	FDV	5'-o-[(r)-hydroxy({(r)-hydroxy[(1s)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]thymidine
CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(N)nc(N)nc14	FDW	3-(2-azanyl-1,3-benzoxazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CN(C)C(=O)[C@H]1C[C@H](CN1)S[C@H]2C[C@@H](N=C2C(O)=O)[C@@H](CO)C(O)O	FDX	(2r,4s)-2-(1,3-dihydroxypropan-2-yl)-4-{[(3r,5r)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3,4-dihydro-2h-pyrrole-5-carboxylic acid
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@H](F)[P](O)(O)=O)O2)C(=O)NC1=O	FDY	5'-o-[(r)-{[(r)-[(r)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]thymidine
FC(F)(F)Oc1cccc(NC(=O)Nc2snnc2)c1	FDZ	1-(1,2,3-thiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]urea
[Fe+3]	FE	fe (iii) ion
OC[C@@H]1[C@H](O)C[C@H](O)[C@H]1O	FE0	(1s,2s,3r,4r)-3-(hydroxymethyl)cyclopentane-1,2,4-triol
COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(C)Cc3cnc4nc(N)nc(N)c4n3	FE1	methyl 1-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)piperidine-4-carboxylate
[Fe++]	FE2	fe (ii) ion
NCCc1ccc(cc1Cl)C(O)=O	FE3	4-(2-aminoethyl)-3-chlorobenzoic acid
CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(N)ncnc14	FE5	5-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
Nc1nc(Cl)c2cnn(Cc3ccc(Br)cc3F)c2n1	FE6	1-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-4-chloranyl-pyrazolo[3,4-d]pyrimidin-6-amine
CC[S](=O)(=O)Nc1ccc2NC(=O)C(=C(Nc3ccc(CN4CCCCC4)cc3)/c5ccccc5)/c2c1	FE7	n-{(3z)-2-oxo-3-[phenyl({4-[(piperidin-1-yl)methyl]phenyl}amino)methylidene]-2,3-dihydro-1h-indol-5-yl}ethanesulfonamide
NC(=N)NCCC[C@H]1NC(=O)C[C@@H]2CCCN2C(=O)CN(Cc3ccccc3CO)Cc4ccccc4CSC[C@@H](NC1=O)C(N)=O	FE8	(10~{s},14~{r},17~{s})-14-(3-carbamimidamidopropyl)-3-[[2-(hydroxymethyl)phenyl]methyl]-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(21),22,24-triene-17-carboxamide
CC1=C(O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)C(=C5CC(=O)[Fe++](O)(S)(C#[O+])(C#[O+])N5C1=O)C	FE9	iron-guanylyl pyridinol cofactor
[Fe]O[Fe]N=[N+]=[N-]	FEA	monoazido-mu-oxo-diiron
CCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C	FEB	n~2~-[(3r)-3-hydroxydodecanoyl]-l-asparaginyl-n~1~-[(1s)-1-(hydroxymethyl)-3-methylbutyl]-l-glutamamide
Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Fe@]56N7C(=CC8=[N+]5C(=Cc1n26)C(=C8CCC(O)=O)C)C(=C(CCC(O)=O)C7=C4)C)CCC(O)=O	FEC	1,3,5,8-tetramethyl-porphine-2,4,6,7-tetrapropionic acid ferrous complex
Cc1cc2N[C@]3(O)C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C	FED	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4s)-2,3,4-trihydroxy-5-[(4ar)-4a-hydroxy-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2h)-yl]pentyl dihydrogen diphosphate (non-preferred name)
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCC	FEE	n-{(1s,2s,3r)-1-[(alpha-d-galactopyranosyloxy)methyl]-2,3-dihydroxyoctyl}tetracosanamide
OC[C@H](O)CCO/N=C1/C(Nc2ccccc12)=C3/C(=O)Nc4ccccc34	FEF	(2z,3e)-2,3'-biindole-2',3(1h,1'h)-dione 3-{o-[(3r)-3,4-dihydroxybutyl]oxime}
Cc1c(O)nc(CC(O)=O)c(C)c1O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N	FEG	5'-o-[(s)-{[2-(carboxymethyl)-6-hydroxy-3,5-dimethylpyridin-4-yl]oxy}(hydroxy)phosphoryl]guanosine
OC[C@H](O)c1ccccc1	FEH	(1r)-1-phenylethane-1,2-diol
CC1=C(C=C)/C(NC1=O)=C/c2[nH]c(Cc3[nH]c(\C=C/4NC(=O)C(=C/4C)C=C)c(C)c3CCC(=O)NCC[S](O)(=O)=O)c(CCC(=O)NCC[S](O)(=O)=O)c2C	FEI	2-[3-[5-[(e)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxidanylidene-3-(2-sulfoethylamino)propyl]-1h-pyrrol-2-yl]methyl]-4-methyl-1h-pyrrol-3-yl]propanoylamino]ethanesulfonic acid
CC(C)[C@H](O)[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	FEJ	(2s,3s)-3-hydroxy-2-[(e)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-methylpentanoic acid (non-preferred name)
OCC1=C[C@@H](O)[C@H](F)[C@@H](O)[C@H]1O	FEK	(1~{s},2~{s},3~{s})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol
O.O.O.[Fe+3]	FEL	hydrated fe
O=C1CCC(=O)N1CCC2=C[C@@H]([Fe]C3C=CC=C3)C=C2	FEM	n-(2-ferrocenylethyl)maleimide
CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1	FEN	n-(4-hydroxyphenyl)all-trans retinamide
[Fe]O[Fe]	FEO	mu-oxo-diiron
O[P](O)(=O)C(F)(F)c1ccc(CCCCc2ccc(cc2)C(F)(F)[P](O)(O)=O)cc1	FEP	[(4-{4-[4-(difluoro-phosphono-methyl)-phenyl]-butyl}-phenyl)-difluoro-methyl]-phosphonic acid
OCC1=C[C@H](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[C@H](F)[C@@H](O)[C@H]1O	FEQ	(1~{s},2~{s},5~{s},6~{r})-5-(2,4-dinitrophenoxy)-6-fluoranyl-3-(hydroxymethyl)cyclohex-3-ene-1,2-diol
COc1cc(\C=C\C(O)=O)ccc1O	FER	3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid
S1[Fe]S[Fe]1	FES	fe2/s2 (inorganic) cluster
COc1cc(ccc1Cn2ncc3c(Cl)nc(N)nc23)C(F)(F)F	FEU	4-chloranyl-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CC/C=C(/N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	FEV	(2e)-2-[(e)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-2-enoic acid
CC(C)c1ccc(cc1C#Cc2cnc3cnccn23)C(=O)Nc4cc(CN5CCN(C)CC5)cc(c4)C(F)(F)F	FEW	3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{n}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide
COC(=O)CCc1cccc(c1)N(Cc2ccc(cc2)c3ccc(cc3)N(C)C)C(=O)C4CCCCC4	FEX	methyl 3-{3-[(cyclohexylcarbonyl){[4'-(dimethylamino)biphenyl-4-yl]methyl}amino]phenyl}acrylate
CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)C(=O)Cc3ccccc3)C1)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@H](O)[S](O)(=O)=O	FEY	(1r,2s)-2-{[n-({[(2r,4r)-7-acetyl-7-azaspiro[3.5]non-5-en-2-yl]oxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)[C@H]1\C=C/[C@@](C)(O)CC\C=C(C)/C[C@@H]1OC(=O)c2ccc(O)cc2	FEZ	(1s,2s,3z,5s,8z)-5-hydroxy-5,9-dimethyl-2-(propan-2-yl)cyclodeca-3,8-dien-1-yl 4-hydroxybenzoate
N[C@@H](Cc1ccccc1)[C@H](O)CNCCCc2ccccc2	FF0	(2r,3s)-3-amino-4-phenyl-1-[(3-phenylpropyl)amino]butan-2-ol
CC1=C([C@@H](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCCc3c(C)cccc3C)C(=O)Nc4ccc5[nH]ncc5c4	FF1	(4~{s})-4-[3-[2-(2,6-dimethylphenyl)ethylcarbamoyl]-4-fluoranyl-phenyl]-~{n}-(1~{h}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{h}-pyrimidine-5-carboxamide
ONC(=O)c1sc2cccc(Cl)c2c1	FF2	4-chloranyl-~{n}-oxidanyl-1-benzothiophene-2-carboxamide
Nc1sc(nn1)C(F)(F)[S](N)(=O)=O	FF3	1-(5-amino-1,3,4-thiadiazol-2-yl)-1,1-difluoromethanesulfonamide
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@@H](F)[P](O)(O)=O)O2	FF4	2'-deoxy-5'-o-[(r)-{[(r)-[(s)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
CC(=O)NCCCCOc1ccc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)cc1	FF5	~{n}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]ethanamide
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@H](Cl)[P](O)(O)=O)O2	FF7	5'-o-[(r)-{[(r)-[(r)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxycytidine
CCCCCCNC(=O)Oc1cccc(c1)c2ccc(cc2F)[C@H](C)C(O)=O	FF8	(2s)-2-{2-fluoro-3'-[(hexylcarbamoyl)oxy][1,1'-biphenyl]-4-yl}propanoic acid
CCC(=NCCCC[C@H](N)C(O)=O)C(O)=O	FF9	(2s)-2-azanyl-6-[(e)-(1-oxidanyl-1-oxidanylidene-butan-2-ylidene)amino]hexanoic acid
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O	FFA	(10alpha,13alpha,14beta,17alpha)-17-hydroxyandrost-4-en-3-one
N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2c(F)c(F)c(F)c(F)c2F	FFB	n-(2,3,4,5,6-pentafluoro-benzyl)-4-sulfamoyl-benzamide
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](F)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	FFC	2-deoxy-2-fluoro-b-d-cellobioside
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)c2cccc(F)c2	FFD	(1r)-1,4-anhydro-2-deoxy-1-(3-fluorophenyl)-5-o-phosphono-d-erythro-pentitol
O[Fe@](O)(O[Fe](O)(O)(O)O)O[Fe](O)(O)(O)(O)O	FFE	[bis(oxidanyl)-[tetrakis(oxidanyl)ferriooxy]ferrio]oxy-pentakis(oxidanyl)iron
CC(C)=CCC/C(C)=C/CC/C(=C/CO[P@@](O)(=O)O[P](O)(O)=O)C(F)(F)F	FFF	trifluorofurnesyl diphosphate
O[C@@H]1CCN(C1)Cc2ccccc2c3ccc(cc3)N4CCc5c(nn(c6cccc(c6)C7=NNC(=O)N7)c5C4=O)C(F)(F)F	FFG	(r)-6-(2'-((3-hydroxypyrrolidin-1-yl)methyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1h-pyrazolo[3,4-c]pyridin-7(4h)-one
NCOCCOCCOCCOCCOCCC(=O)NCCCCOc1ccc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)cc1	FFH	3-[2-[2-[2-[2-(aminomethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-~{n}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]propanamide
CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	FFI	s-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] docosanethioate
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C(F)(F)[P](O)(O)=O)O2	FFJ	2'-deoxy-5'-o-[(r)-{[(r)-[difluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
CC(C)=CCCC(\C)=C/CC\C(C)=C/CCC(\C)=C/CO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	FFK	[(2~{r},3~{r},4~{r},5~{s},6~{r})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] [oxidanyl-[(2~{z},6~{z},10~{z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] hydrogen phosphate
N[C@@H](CC(CF)CF)C(O)=O	FFL	5,5'-difluoroleucines
C[C@@H](SC[C@H](N)C(O)=O)[C@H](O)[P](O)(O)=O	FFM	s-[(1r,2r)-2-hydroxy-1-methyl-2-phosphonoethyl]-l-cysteine
CC1=Nc2scc(c3ccc(F)cc3)c2C(=O)N1	FFN	5-(4-fluorophenyl)-2-methyl-3~{h}-thieno[2,3-d]pyrimidin-4-one
NC1=NC2=C(N(C=O)[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1	FFO	n-[4-({[(6s)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-l-glutamic acid
Oc1c(F)cccc1F	FFP	2,6-difluorophenol
CC[C@H](O)[P](O)(O)=O	FFQ	[(1r)-1-hydroxypropyl]phosphonic acid
OC(=O)c1ccc2nc(CN3CCC(=CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[C@@H]6CCO6)c2n1	FFR	2-[[4-[6-[(4-cyano-2-fluoranyl-phenyl)methoxy]pyridin-2-yl]-3,6-dihydro-2~{h}-pyridin-1-yl]methyl]-3-[[(2~{s})-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
Clc1cccc(Nc2nc(NCc3occc3)c4ccccc4n2)c1	FFS	n~2~-(3-chlorophenyl)-n~4~-[(furan-2-yl)methyl]quinazoline-2,4-diamine
CC(C)=CCCC(\C)=C/CCC(\C)=C/CO[P](O)(O)=O	FFT	(2z,6z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl dihydrogen phosphate
CC1(C)CCC(CC1)NC(=O)c2[nH]c3cc(F)cc(F)c3c2	FFU	n-(4,4-dimethylcyclohexyl)-4,6-bis(fluoranyl)-1h-indole-2-carboxamide
C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc3ccccc13)C4CC4	FFV	n~2~-(3-chloro-4-fluorophenyl)-n~4~-[(1r)-1-cyclopropylethyl]quinazoline-2,4-diamine
COc1ccc2n(c(C)c(CC3=NONC3=O)c2c1)C(=O)c4ccc(Cl)cc4	FFW	4-[[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]methyl]-1,2,5-oxadiazol-3-one
O[C@@H]1[C@@H](O)[C@H](F)O[C@H](F)[C@H]1O	FFX	(2r,3s,5r,6s)-2,6-difluorooxane-3,4,5-triol
C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc3c(cccc13)C4=CCNCC4)C5CC5	FFY	n~2~-(3-chloro-4-fluorophenyl)-n~4~-[(1r)-1-cyclopropylethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine
COc1ccc(cc1C#CC(=O)NCc2ccccc2)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34	FFZ	3-[5-[(4ar,8as)-4-oxidanylidene-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-n-(phenylmethyl)prop-2-ynamide
C1COc2cc(CN3CCC4(CC3)OCCc5sccc45)ccc2O1	FG0	1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
OC[C@H](NC(=O)CCNC(=O)CBr)C(=O)NCCc1ccc(NC(=O)C(O)=O)cc1	FG1	n-[4-(2-{2-[3-(2-bromo-acetylamino)-propionylamino]-3-hydroxy-propionylamino}-ethyl)-phenyl]-oxalamic acid
COc1ccc2[nH]c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(C)cn3	FG2	5-methoxy-n-[(5-methylpyridin-2-yl)sulfonyl]-1h-indole-2-carboxamide
COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(C)cn3	FG3	(5-methoxy-2-{[(5-methylpyridin-2-yl)sulfonyl]carbamoyl}-1h-indol-1-yl)acetic acid
COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)OCc3oc4ccccc4c3	FG4	{2-[(1-benzofuran-2-ylmethoxy)carbonyl]-5-methoxy-1h-indol-1-yl}acetic acid
COc1ccc2n(CC(O)=O)c(CN[S](=O)(=O)c3oc4ccccc4c3)cc2c1	FG5	(2-{[(1-benzofuran-2-ylsulfonyl)amino]methyl}-5-methoxy-1h-indol-1-yl)acetic acid
COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3oc4ccccc4c3	FG6	{2-[(1-benzofuran-2-ylsulfonyl)carbamoyl]-5-methoxy-1h-indol-1-yl}acetic acid
CCOC(=O)c1cccc(N)c1	FG7	ethyl 3-aminobenzoate
ONC(=O)\C=C\c1ccccc1Sc2ccc(Cl)cc2	FG8	(~{e})-3-[2-(4-chlorophenyl)sulfanylphenyl]-~{n}-oxidanyl-prop-2-enamide
Nc1c2ccncc2cc3cnc(NCCCN4CCOCC4)nc13	FG9	~{n}2-(3-morpholin-4-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine
N[C@H](CCC(O)=O)C(O)=O	FGA	gamma-d-glutamic acid
NC1=NC(=O)c2cc(CNc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)ccc2N1	FGD	n-(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}benzene-1-carbonyl)-d-glutamic acid
CC(=O)Nc1sc(c(C)n1)c2cc3C=NC(=O)c3c(c2)[S](N)(=O)=O	FGE	~{n}-[4-methyl-5-(1-oxidanylidene-7-sulfamoyl-isoindol-5-yl)-1,3-thiazol-2-yl]ethanamide
COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc23)ncc1C#N	FGF	n-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-methanoyl-6-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3,4-dihydro-2h-1,8-naphthyridine-1-carboxamide
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC\C(C)=C(F)\CO[P](O)(=O)O[P](O)(O)=O	FGG	(2z,6e,10e)-2-fluoro-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate
CC(C)Cc1cc(cc2CCNC(=O)c12)n3c4CN(C)CCc4c5C(=O)CC(C)(C)Cc35	FGH	2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5h-beta-carbolin-5-one
CCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC	FGJ	(2r)-3-hydroxypropane-1,2-diyl dihexanoate
NC(C(O)=O)C(O)=O	FGL	2-aminopropanedioic acid
CCCCCCCCCC[C@@H](O)[C@@H](CCCCCC)C(O)=O	FGM	(2r,3r)-2-hexyl-3-hydroxytridecanoic acid
ONC(=O)\C=C\c1ccccc1OCc2c(Cl)cccc2Cl	FGN	(~{e})-3-[2-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]-~{n}-oxidanyl-prop-2-enamide
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO)N5C=CC(=O)NC5=O)[C@H]6CC(O)(O)C[C@@H]36	FGO	[(1s,3r,3ar,6as)-3-(2-azanyl-6-oxidanylidene-1h-purin-9-yl)-5,5-bis(oxidanyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-1-yl]methyl [(2r,3s,4r,5r)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate
N[C@@H]([C@@H](O)O[P](O)(O)=O)C(O)=O	FGP	2-amino-3-hydroxy-3-phosphonooxy-propionic acid
Cc1ccc(cc1)[S](=O)(=O)c2cc(F)c(O)c3ncccc23	FGQ	7-fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol
O[C@H]1[C@@H](O)[C@H](NC(=O)CNC=O)O[C@@H]1CO[P](O)(O)=O	FGR	n-(n-formylglycyl)-5-o-phosphono-beta-d-ribofuranosylamine
CC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@@H](O)CO[P](O)(O)=O	FGS	5-(acetylamino)-5-deoxy-1-o-phosphono-l-iditol
Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4	FGT	3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
CC(C)C[C@H](N)C(=O)SCCNC(C)=O	FGU	s-(2-acetamidoethyl) (2s)-2-azanyl-4-methyl-pentanethioate
O[C@@H]1[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O[P](O)(O)=O	FGV	(1r,2s,3r,4r,5s,6s)-2,4,6-trihydroxycyclohexane-1,3,5-triyl tris[dihydrogen (phosphate)]
CC(C)n1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCCC(=O)Nc5cn(C)c(n5)C(=O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C(=O)Nc8cn(C)c(c8)C(=O)NCCC(=O)NCCC[NH+](C)C	FGW	dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-propan-2-ylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoylamino]imidazol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]propyl]azanium
CC(=O)CSc1ccc(cc1)[C@@H](O)c2ccc3CC[B-]4(O[C@H]5[C@H](CO[P+](O)(O)O)O[C@H]([C@@H]5O4)n6cnc7c(N)ncnc67)c3c2	FGX	[(1~{r},5~{r},6~{s},8~{r})-8-(6-aminopurin-9-yl)-4'-[(~{r})-oxidanyl-[4-(2-oxidanylidenepropylsulfanyl)phenyl]methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-6-yl]methoxy-tris(oxidanyl)phosphanium
C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(cc1)C(=O)NO)C(=O)NCc2ccccc2	FGY	n-(2,2-dimethylpropyl)-n~2~-[4-(hydroxycarbamoyl)benzene-1-carbonyl]-l-asparaginyl-n-benzyl-l-alaninamide
OC(=O)c1cc(Cl)c(O)c(Cl)c1	FGZ	3,5-dichloro-4-hydroxybenzoic acid
CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4c5COCCn5nc4c6cccnc6)cc2	FH0	~{n}-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-pyridin-3-yl-6,7-dihydro-4~{h}-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine
COc1ccc2nc(C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)N[S](=O)(=O)C6(C)CC6)nc2c1	FH1	n-[(cyclopentyloxy)carbonyl]-3-methyl-l-valyl-(4r)-n-[(1r,2s)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-4-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-l-prolinamide
OCC1=C[C@H](O)[C@H](F)[C@@H](O)[C@H]1O	FH2	(1~{s},2~{s},3~{s},4~{s})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol
Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(N4CC[C@@H](CNC(C)=O)C4)c3n2	FH3	(s)-n-((1-(6-chloro-2-(1,3-dimethyl-1h-pyrazol-4-yl)-3h-imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)methyl)acetamide
COc1ccc2nc(C(C)C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)N[S](=O)(=O)C6(C)CC6)nc2c1	FH4	n-[(cyclopentyloxy)carbonyl]-3-methyl-l-valyl-(4r)-n-[(1r,2s)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-4-{[7-methoxy-3-(propan-2-yl)quinoxalin-2-yl]oxy}-l-prolinamide
Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(N4CC[C@@H](C4)NC(C)=O)c3n2	FH5	(s)-n-(1-(6-chloro-2-(1,3-dimethyl-1h-pyrazol-4-yl)-3h-imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)acetamide
C[C@@H]1NC(=O)C[C@H]1SC[C@H](N)C=O	FH6	(2~{r})-2-azanyl-3-[(2~{s},3~{r})-2-methyl-5-oxidanylidene-pyrrolidin-3-yl]sulfanyl-propanal
N[C@H](CCCN(O)C=O)C(O)=O	FH7	n^5^-formyl-n^5^-hydroxy-d-ornithine
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(cc4C(O)=O)C(O)=O)=[N+](C)C)c1	FH8	5-carboxy methylrhodamine
CC(C)CCNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(O)=O	FH9	(2s)-6-azanyl-2-[[(2r)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)[C@H](F)[P](O)(=O)O[P](O)(O)=O)O3	FHA	2'-deoxy-5'-o-[(s)-{(s)-fluoro[(s)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine
OC(=O)c1ccc(O)c(F)c1	FHB	3-fluoro-4-hydroxybenzoic acid
Oc1ccc(cc1)\C=C(F)/C([O-])=O	FHC	2-fluoro-3-(4-hydroxyphenyl)-2e-propeneoate
CCCCCOC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)N[S](=O)(=O)C3(C)CC3)Oc4nc5cc(OC)ccc5nc4Cl)C(C)(C)C	FHD	3-methyl-n-[(pentyloxy)carbonyl]-l-valyl-(4r)-4-[(3-chloro-7-methoxyquinoxalin-2-yl)oxy]-n-[(1r,2s)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-l-prolinamide
CC(=O)[C@H](N)C1=NC(=C/c2ccc(OCc3ccccc3[N+]([O-])=O)cc2)\C(=O)N1CC(O)=O	FHE	2-[(4~{z})-2-[(1~{r})-1-azanyl-2-oxidanylidene-propyl]-4-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccccc1F)C(C)C	FHF	n-((2r,4s)-2-butyl-4-(3-(2-fluorophenyl)ureido)-5-methyl-3-oxohexyl)-n-hydroxyformamide
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@@H](F)[P](O)(O)=O)O3	FHG	2'-deoxy-5'-o-[(r)-{[(r)-[(s)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
COC(=O)CCCNC(=O)C1=CC2=C(CCC2)NC1=O	FHH	methyl 4-[(2-oxidanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridin-3-yl)carbonylamino]butanoate
OC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F	FHI	2',4'-difluoro-4-hydroxy-5-iodo-1,1'-biphenyl-3-carboxylic acid
COC(=O)[C@H]1[C@@H]2O[C@](C=C2)([C@H](Cc3ccc(C)cc3)Nc4ccccc4)[C@H]1C(=O)OC	FHJ	dimethyl (1s,2s,3r,4r)-1-[(1s)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
OC(=O)c1ccc(N[S](=O)(=O)c2ccc(cc2)N3C(=O)c4ccccc4C3=O)cc1	FHK	4-[[4-[1,3-bis(oxidanylidene)isoindol-2-yl]phenyl]sulfonylamino]benzoic acid
N[C@@H](CCCCN=C(CO)CCC(O)=O)C(O)=O	FHL	(e)-n~6~-[3-carboxy-1-(hydroxymethyl)propylidene]-l-lysine
C[C@](O)(COc1ccc(F)cc1)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O	FHM	s-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-n-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
OC[C@@H]1[NH2+][C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	FHN	(2s,3r,5r,6s)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidinium
N[C@@H](CCCN(O)C=O)C(O)=O	FHO	n^5^-formyl-n^5^-hydroxy-l-ornithine
CC(C)=CCC/C(C)=C/CC/C(C)=C/[C@H](O)[P](O)(O)=O	FHP	1-hydroxy-3,7,11-trimethyldodeca-2,6,10-triene phosphonic acid
Brc1ccc(cc1)/C=N/NC(=O)Cc2n[nH]nn2	FHQ	~{n}-[(~{e})-(4-bromophenyl)methylideneamino]-2-(2~{h}-1,2,3,4-tetrazol-5-yl)ethanamide
O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)c3[nH]c4ccccc4c3	FHR	~{n}-[(2~{s})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{s})-1-oxidanylidene-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{h}-indole-2-carboxamide
CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)C(=O)Cc3ccccc3)C1)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@@H](O)[S](O)(=O)=O	FHS	(1s,2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]-2-{[n-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-l-leucyl]amino}propane-1-sulfonic acid
[NH3+]NC(=O)[C@H](NC(=O)c1ccc(Br)cc1)c2n[nH]nn2	FHT	[[(2~{r})-2-[(4-bromophenyl)carbonylamino]-2-(2~{h}-1,2,3,4-tetrazol-5-yl)ethanoyl]amino]azanium
O[C@H]1NC(=O)NC(=O)[C@]1(F)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	FHU	(5s,6r)-5-fluoro-6-hydroxy-pseudouridine-5'-monophosphate
Cc1cccc(NC(=O)N2CCCC2)c1	FHV	n-(3-methylphenyl)pyrrolidine-1-carboxamide
NNC(=O)[C@H](Cc1ccccc1)c2n[nH]nn2	FHW	(2~{r})-3-phenyl-2-(2~{h}-1,2,3,4-tetrazol-5-yl)propanehydrazide
C[C@H]1CN(C(=O)CC#N)[C@]12CCN(C2)c3ncnc4[nH]ccc34	FHX	3-[(3s,4r)-3-methyl-7-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxidanylidene-propanenitrile
CO[C@@H]1O[C@@H]2CO[C@@](C)(O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]1NC(C)=O)C(O)=O	FHY	(2s,4ar,6r,7s,8r,8as)-7-(acetylamino)-6-({2-(acetylamino)-3-o-[2-(acetylamino)-2-deoxy-beta-d-glucopyranosyl]-4,6-o-[(1s)-1-carboxylic acidethylidene]-2-deoxy-beta-d-mannopyranosyl}oxy)-8-{[2-(acetylamino)-2-deoxy-beta-d-glucopyranosyl]oxy}-2-methylhexahydro-2h-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid
COc1ccc(C[C@@H](C(=O)NN)c2n[nH]nn2)cc1	FHZ	(2~{r})-3-(4-methoxyphenyl)-2-(2~{h}-1,2,3,4-tetrazol-5-yl)propanehydrazide
CC[C@H](C)CNC[C@@H](O)[C@@H](N)Cc1ccccc1	FI0	(2r,3s)-3-amino-1-{[(2s)-2-methylbutyl]amino}-4-phenylbutan-2-ol
Clc1ccc2cc(ccc2c1)[S](=O)(=O)N[C@H]3CCCN(CC(=O)N4C[C@@H]5C[C@H](C4)C6=CC=CC(=O)N6C5)C3=O	FI1	6-chloro-n-((3s)-2-oxo-1-(2-oxo-2-((5s)-8-oxo-5,6-dihydro-1h-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2h,4h,8h)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide
CCC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c3cc(Nc4ccc(cc4)N5CCN(C)CC5)ncn3)cc1	FI3	n-[4-({[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino}methyl)phenyl]propanamide
C[C@H](O)CNc1nc(Oc2ccc(F)cc2F)nc3[nH]nc(c4ccccc4Cl)c13	FI4	(2s)-1-{[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-1h-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol
NC(=O)c1cc(OC2CCNCC2)ccn1	FI5	4-piperidin-4-yloxypyridine-2-carboxamide
CCOc1ccc(cc1)N2C(=O)c3cccnc3N=C2[C@@H](C)N(Cc4cccnc4)C(=O)Cc5ccc(OC(F)(F)F)cc5	FI6	n-[(1r)-1-[3-(4-ethoxyphenyl)-4-oxidanylidene-pyrido[2,3-d]pyrimidin-2-yl]ethyl]-n-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyloxy)phenyl]ethanamide
CC(C)(Cc1onc(n1)c2ccc(O)cn2)C(=O)NC3=C(CCCC3)C(O)=O	FI7	2-[[2,2-dimethyl-3-[3-(5-oxidanylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid
CC[C@H]1\C=C(/C)[C@@H](O)C\C=C\C=C(/CO[C@@H]2O[C@H](C)[C@@H](OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)[C@H](O)[C@@H]2OC)C(=O)O[C@@H](C/C=C(C)/C=C(C)/[C@@H]1O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)[C@@H](C)O	FI8	fidaxomicin
NC1CCN(CC1)C(=O)C2=CNC(=O)C=C2	FI9	5-(4-azanylpiperidin-1-yl)carbonyl-1~{h}-pyridin-2-one
Fc1c(F)c(F)c(I)c(F)c1F	FIB	1,2,3,4,5-pentafluoro-6-iodobenzene
OC(=O)c1[nH]c2ccc(F)cc2c1	FIC	5-fluoroindole-2-carboxylic acid
NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c3cc(F)ccc3O1	FID	(2s,4s)-2-aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione
F[S@@](=O)(=Nc1ccc(c(Cl)c1)C(=O)N2CCO[C@H](C2)c3ccccc3)N4Cc5cccnc5C4	FIE	(s~6~s)-n-{3-chloro-4-[(2s)-2-phenylmorpholine-4-carbonyl]phenyl}-5,7-dihydro-6h-pyrrolo[3,4-b]pyridine-6-sulfonimidoyl fluoride
O[C@@H]1[C@@H](F)CO[C@H]([C@H]1O)C(O)=O	FIF	2,6-anhydro-5-deoxy-5-fluoro-l-idonic acid
OC(=O)C1=CN=C(NC1=O)SCC(=O)c2ccccc2	FIG	6-oxo-2-[(2-oxo-2-phenylethyl)sulfanyl]-1,6-dihydropyrimidine-5-carboxylic acid
Cc1ccc(cc1)[S](=O)(=O)Nc2cc(sc2C(O)=O)c3ccc(F)cc3	FIH	5-(4-fluorophenyl)-3-{[(4-methylphenyl)sulfonyl]amino}thiophene-2-carboxylic acid
CC(C)=CCC\C(C)=C\CC\C(C)=C\CONC(=O)C[P](O)(O)=O	FII	[(3,7,11-trimethyl-dodeca-2,6,10-trienyloxycarbamoyl)-methyl]-phosphonic acid
CC1(C)C[C@](C)(Oc2cc(O)c(Cl)cc12)c3cc(Cl)c(O)cc3O	FIJ	4-chloranyl-6-[(2~{s})-6-chloranyl-2,4,4-trimethyl-7-oxidanyl-3~{h}-chromen-2-yl]benzene-1,3-diol
CC(C)C[C@H](NC(=O)OC1CC2(C1)CN(C2)C(=O)C(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	FIK	(1s,2s)-2-[(n-{[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-l-leucyl)amino]-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
COc1ccc(cc1OC2CCCC2)C(/C)=N/OC(N)=O	FIL	(1e)-1-[3-(cyclopentyloxy)-4-methoxyphenyl]ethanone o-(aminocarbonyl)oxime
COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N[C@@H](C(C)C)[P](O)(O)=O	FIN	(1r)-1-{[(4'-methoxy-1,1'-biphenyl-4-yl)sulfonyl]amino}-2-methylpropylphosphonic acid
N[C@@H](CCCNC(=N)CF)C(O)=O	FIO	n~5~-[(1e)-2-fluoroethanimidoyl]-l-ornithine
O[P](O)(=O)OCCCc1c[nH]c2ccc(F)cc12	FIP	5-fluoroindole propanol phosphate
CN1C(=O)NC(=CC1=O)C2CC2	FIQ	6-cyclopropyl-3-methyl-1h-pyrimidine-2,4-dione
NC(=O)[C@H]1C[C@]2(NC(=O)NC2=O)c3cc(F)ccc3O1	FIR	(2r,4s)-2-aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione
NC(=O)[C@@H]1C[C@@]2(NC(=O)NC2=O)c3cc(F)ccc3O1	FIS	(2s,4r)-2-aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	FIT	(4ar,4bs,6as,7s,9as,9bs,11ar)-n-tert-butyl-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1h-indeno[5,4-f]quinoline-7-carboxamide
OC(=O)c1ccc2ccccc2c1	FIV	naphthalene-2-carboxylic acid
CC(C)C[C@H](NC(=O)OC1CC2(C1)CN(C2)C(=O)C(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	FIW	(1r,2s)-1-hydroxy-2-{[n-({[2-(2-methylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-l-leucyl]amino}-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
O[C@H]([C@H](O)C(O)=O)[C@H](O)C(=O)C=O	FIX	d-fructuronic acid
CCc1c([nH]c(C)c1C(C)=O)c2csc(N=C(N)N)n2	FIY	2-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{h}-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine
C[C@@H]1OCC2(CCN(CC2)C3=Nn4ccc(c5cccc(Cl)c5Cl)c4C(=O)N3C)[C@H]1N	FIZ	2-[(3s,4r)-4-azanyl-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[2,3-bis(chloranyl)phenyl]-3-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-one
Cc1cc(ccn1)c2occ(n2)C(=O)Nc3cc4oc(nc4nc3N5CC[C@@H](O)C5)N6CCOCC6	FJ0	2-(2-methylpyridin-4-yl)-n-[2-morpholin-4-yl-5-[(3r)-3-oxidanylpyrrolidin-1-yl]-[1,3]oxazolo[4,5-b]pyridin-6-yl]-1,3-oxazole-4-carboxamide
CC1(C)CC(=O)c2c(C1)[nH]nc2C(F)(F)F	FJ1	6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4h-indazol-4-one
COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(Cl)c(O)cc3O	FJ2	n-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide
CC(C)c1cc(c(O)cc1O)c2cc(N)on2	FJ3	4-(5-amino-1,2-oxazol-3-yl)-6-(propan-2-yl)benzene-1,3-diol
COc1ccc(CC(=O)c2cc(Cl)c(O)cc2O)cc1	FJ4	1-(5-chloro-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone
CC(C)c1cc(c(O)cc1O)c2noc(NC(=O)C3CC3)c2c4ccc(CN5CCOCC5)cc4	FJ5	n-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl}cyclopropanecarboxamide
COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(C(C)C)c(O)cc4O	FJ6	n-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)[C@@H]4N[C@H](Cc5c4[nH]c6ccccc56)C(O)=O	FJ7	(1s,3r)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1h-beta-carboline-3-carboxylic acid
Cc1ccc(cc1)/C=N/NC(=O)Cc2n[nH]nn2	FJ8	~{n}-[(~{e})-(4-methylphenyl)methylideneamino]-2-(2~{h}-1,2,3,4-tetrazol-5-yl)ethanamide
O=C(Nc1ccc2nc(oc2c1)N3CCOCC3)c4cccc(n4)c5ccncc5	FJ9	n-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-6-pyridin-4-yl-pyridine-2-carboxamide
COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O)C3=C(C[C@H](O)[C@]3(C)\C=C1\2)C(C)C	FJA	fusicoccin j aglycone
[NH3+]NC(=O)[C@H](NC(=O)CCCCc1ccccc1)c2n[nH]nn2	FJB	[[(2~{r})-2-(5-phenylpentanoylamino)-2-(2~{h}-1,2,3,4-tetrazol-5-yl)ethanoyl]amino]azanium
Fc1cccc(C[C@H](NC(=O)c2[nH]c3ccccc3c2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O)c1	FJC	~{n}-[(2~{s})-3-(3-fluorophenyl)-1-oxidanylidene-1-[[(2~{s})-1-oxidanylidene-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{h}-indole-2-carboxamide
C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c4oc(cn4)c5sc(Cl)cc5	FJD	3-[(3as,4r,5s,8as,8br)-4-[5-(5-chlorothiophen-2-yl)-1,3-oxazol-2-yl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3ah-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium
Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(Cl)cc23	FJE	[3-azanyl-2,6-bis(fluoranyl)phenyl]-(5-chloranyl-1~{h}-pyrrolo[2,3-b]pyridin-3-yl)methanone
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C2=CNC(=O)NC2=O	FJF	5-[(2~{s},3~{r},4~{s},5~{r})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1~{h}-pyrimidine-2,4-dione
C[C@@H](NC(=O)c1cc(cc(c1)C2(C)CC2)c3sc(nc3CC4CCCCC4)C(=O)N[C@H]5C[C@@H](C5)C(O)=O)C(F)(F)F	FJG	trans-3-({4-(cyclohexylmethyl)-5-[3-(1-methylcyclopropyl)-5-{[(2r)-1,1,1-trifluoropropan-2-yl]carbamoyl}phenyl]-1,3-thiazole-2-carbonyl}amino)cyclobutane-1-carboxylic acid
Cc1ccc2cc(ccc2n1)C(=O)Nc3cc(NC(=O)c4ccc5OCCOc5c4)ccc3C	FJH	~{n}-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonylamino)-2-methyl-phenyl]-2-methyl-quinoline-6-carboxamide
Fc1ccc(Nc2ccc3C(=O)c4cc(ccc4COc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6ccccc6	FJI	3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{n}-(2-morpholin-4-ylethyl)-11-oxidanylidene-6~{h}-benzo[c][1]benzoxepine-9-carboxamide
CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)N=CCCCc2ccccc2	FJJ	(5r,6s,7s)-5,6-dihydroxy-7-(octanoylamino)-n-[(1e)-4-phenylbutylidene]-8-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]oxy}octanamide (non-preferred name)
O=C(Nc1cc(COCc2cn(CCNC3=C4C=CC=CC4=N[C@@H]5CCCC[C@H]35)nn2)ccn1)Nc6cccc7C(=O)N8CCCC[C@@H]8c67	FJK	1-[4-[[1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methoxymethyl]pyridin-2-yl]-3-[(10~{b}~{r})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{h}-pyrido[2,1-a]isoindol-10-yl]urea
CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O	FJL	(2~{s},3~{s},4~{s},5~{r},6~{r})-6-[[(3~{s},4~{a}~{r},6~{a}~{r},6~{b}~{s},8~{a}~{s},11~{s},12~{a}~{r},14~{a}~{r},14~{b}~{s})-11-carboxy-4,4,6~{a},6~{b},8~{a},11,14~{b}-heptamethyl-14-oxidanylidene-2,3,4~{a},5,6,7,8,9,10,12,12~{a},14~{a}-dodecahydro-1~{h}-picen-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCCCc2ccccc2	FJM	(5r,6s,7s)-5,6-dihydroxy-7-(octanoylamino)-n-(8-phenyloctyl)-8-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]oxy}octanamide (non-preferred name)
C[NH+](Cc1ccnc(NC(=O)Nc2cccc3C(=O)N4CCCC[C@H]4c23)c1)Cc5cn(CCNC6=C7C=CC=CC7=N[C@@H]8CCCC[C@H]68)nn5	FJN	[1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methyl-[[2-[[(10~{b}~{s})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{h}-pyrido[2,1-a]isoindol-10-yl]carbamoylamino]pyridin-4-yl]methyl]-methyl-azanium
OCCC(O)(O)O	FJO	propane-1,1,1,3-tetrol
CC(C)=CCCC(\C)=C/CCC(/C)=C/CO[P](O)(O)=O	FJP	(2e,6z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl dihydrogen phosphate
Clc1ccc([C@H](Cn2ccnc2)OCc3ccsc3Cl)c(Cl)c1	FJQ	tioconazole
Cc1ccc(NC(=O)C2=Cc3cccc(O)c3OC2=N)cc1	FJR	2-azanylidene-n-(4-methylphenyl)-8-oxidanyl-chromene-3-carboxamide
COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(c(O)cc4O)c5cncc6ccccc56	FJS	n-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
Fc1ccc(Cc2oc(nn2)C(=O)NCc3ccc4OCOc4c3)c(Cl)c1	FJT	~{n}-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloranyl-4-fluoranyl-phenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CCc1cccc(NC(=O)C2=Cc3cccc(O)c3OC2=N)c1	FJU	2-azanylidene-n-(3-ethylphenyl)-8-oxidanyl-chromene-3-carboxamide
C1CCc2c(C1)c(nc3sc4c(nnnc4c23)N5CCNCC5)N6CCOCC6	FJV	4-(8-(piperazin-1-yl)-1,2,3,4-tetrahydro-[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-yl)morpholine
Nc1nc(ncc1C2CC2)c3nn(Cc4ccccc4F)c5ncccc35	FJW	5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-amine
Nc1nc(Cl)c2nc(O)n(Cc3cc4OCOc4cc3Br)c2n1	FJX	2-azanyl-9-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-6-chloranyl-purin-8-ol
Cc1c(nc2cc(F)ccc2c1N3CC(C)(C)c4ccc(cc34)N5CCOCC5)c6cccnc6	FJY	4-[3,3-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1h-indol-1-yl]-7-fluoro-3-methyl-2-(pyridin-3-yl)quinoline
S=C(NC1CCCCC1)N2CCC(CC2)c3[nH]cnc3	FJZ	n-cyclohexyl-4-(1h-imidazol-5-yl)piperidine-1-carbothioamide
Nc1nc(Cl)c2nc(O)n(Cc3ccc(Br)cc3F)c2n1	FK0	2-azanyl-9-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-6-chloranyl-purin-8-ol
Brc1ccc2cc[nH]c2c1	FK1	6-bromo-1h-indole
OC(=O)CC=O	FK2	3-oxidanylidenepropanoic acid
CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C=O)[C@@H](O)C(=O)NC3CC3	FK3	(3~{s},3~{a}~{s},6~{a}~{r})-~{n}-[(2~{r},3~{s})-1-(cyclopropylamino)-2-oxidanyl-1-oxidanylidene-hexan-3-yl]-2-methanoyl-3,3~{a},4,5,6,6~{a}-hexahydro-1~{h}-cyclopenta[c]pyrrole-3-carboxamide
CC(C)(CO[PH](O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1[nH]ccc1	FK4	s-[2-({n-[(2r)-2-hydroxy-4-{[(r)-hydroxy(oxo)-lambda~5~-phosphanyl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] 1h-pyrrole-2-carbothioate
CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)C)OC)[C@H](C[C@H]4C)OC	FK5	8-deethyl-8-[but-3-enyl]-ascomycin
NC(=O)OCc1ccccc1	FK8	(phenylmethyl) carbamate
CCCSCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	FK9	3-(propylsulfanyl)propyl alpha-d-mannopyranoside
CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CCOC(=O)NCc5ccccc5)C(=O)C[C@H](O)[C@H]2C)C)OC)[C@H](C[C@H]4C)OC	FKA	benzyl-carbamic acid [8-deethyl-ascomycin-8-yl]ethyl ester
NC(=O)[C@H](Cc1nn2c(N)nc(NC3CCCCC3)nc2n1)C#N	FKB	(2~{r})-3-[7-azanyl-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-2-cyano-propanamide
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)CC(C)(C)O	FKC	(4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)([C@H](F)[C@H](O)[C@H]1O)C(O)=O	FKD	3-deoxy-3-fluoro-d-erythro-alpha-l-manno-non-2-ulopyranosonic acid
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCC(CC2)c3ccccc3	FKE	4-(4-phenylpiperidin-1-yl)carbonylbenzenesulfonamide
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)CC(C)(C)O	FKF	(4r)-4-[(3s,5r,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
C[C@H](n1nc(CO)c2C(=O)NC(=Nc12)C)c3ccc(cc3)C(F)(F)F	FKG	3-(hydroxymethyl)-6-methyl-1-{(1s)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
CN(C1=C(N)N(Cc2cccc(C)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3	FKH	n-(6-amino-1-(3-methylbenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-n-methylbenzenesulfonamide
N[C@@H](CC(F)F)C(=O)C(O)=O	FKI	5,5-di-fluoro-2-keto-3-aminopentanoic acid
C[C@H](n1nc(CO)c2C(=O)NC(=O)Nc12)c3ccc(cc3)C(F)(F)F	FKJ	3-(hydroxymethyl)-1-{(1s)-1-[4-(trifluoromethyl)phenyl]ethyl}-1h-pyrazolo[3,4-d]pyrimidine-4,6(5h,7h)-dione
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)Cc3ccc(F)cc3	FKK	4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]carbonylbenzenesulfonamide
CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)c4cc(ccc4C)C(=O)NC5CC5	FKL	n-cyclopropyl-4-methyl-3-[8-methyl-7-oxo-2-(tetrahydro-2h-pyran-4-ylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]benzamide
C[C@@H](N[S](=O)(=O)CCCOCN1C=CC(=O)NC1=O)c2cccc(OC3CCCC3)c2	FKM	n-[(1r)-1-[3-(cyclopentyloxy)-phenyl]-ethyl]-3-[(3,4-dihydro-2,4-dioxo-1(2h)-pyrimidinyl)methoxy]-1-propanesulfonamide
C[S](=O)(=O)c1ccc(Cl)c(c1)c2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23	FKN	3-[2-chloro-5-(methylsulfonyl)phenyl]-6-(2,4-difluorophenoxy)-1h-pyrazolo[3,4-d]pyrimidine
Fc1ccccc1Oc2ccc3c([nH]nc3c2)c4ccccc4Cl	FKO	3-(2-chlorophenyl)-6-(2-fluorophenoxy)-2h-indazole
CN1CCN(CCCCC(=O)O[C@H]2[C@@H](O)[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@@]4(O)C(=O)C[C@@](C)(O[C@]24C)C=C)CC1	FKP	methylpiperazinoforskolin
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCC(O)(CC2)c3ccccc3	FKQ	4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide
CNc1cc(F)cc2C=C(C(=O)Nc3ccc(cc3)C(O)=O)C(=O)Nc12	FKR	4-[[6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{h}-quinolin-3-yl]carbonylamino]benzoic acid
NCCCNCCCCCC(O)(O)C(F)(F)F	FKS	7-[(3-aminopropyl)amino]-1,1,1-trifluoroheptane-2,2-diol
CN1CCNC(=O)CCCCOc2cc(C#Cc3cnc4C=CC1=Nn34)c(C)c(c2)C(=O)Nc5cc(cc(c5)C(F)(F)F)n6cnc(C)c6	FKT	4^6,14-dimethyl-n-(3-(4-methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-10-oxo-5-oxa-11,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclo-tetradecaphan-2-yne-45-carboxamide
CNc1cc(F)cc2c1NC(=O)C(=C2NCCCN)C(=O)Nc3ccc(cc3)C(O)=O	FKU	4-[[4-(3-azanylpropylamino)-6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{h}-quinolin-3-yl]carbonylamino]benzoic acid
C[C@H](n1nc(CC(F)(F)F)c2C(=O)NC(=O)Nc12)c3ccc(cc3)C(F)(F)F	FKV	3-(2,2,2-trifluoroethyl)-1-{(1s)-1-[4-(trifluoromethyl)phenyl]ethyl}-1h-pyrazolo[3,4-d]pyrimidine-4,6(5h,7h)-dione
Oc1cc(ccc1[N+]([O-])=O)/C=N/NC(=O)Cc2c[nH]c3ccccc23	FKW	2-(1~{h}-indol-3-yl)-~{n}-[(~{e})-(4-nitro-3-oxidanyl-phenyl)methylideneamino]ethanamide
CC(C)CN1C(=O)Nc2ccc(cc12)C(O)=O	FKX	3-(2-methylpropyl)-2-oxo-2,3-dihydro-1h-benzimidazole-5-carboxylic acid
Cn1cnc(c1)c2cnc(O[C@H]3CCN(C[C@H]3F)C(=O)Cc4ccc(OC(F)(F)F)cc4)c(c2)C(N)=O	FKY	2-{[(3r,4s)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1h-imidazol-4-yl)pyridine-3-carboxamide
CCCCCCCCN	FKZ	octan-1-amine
BrCC(=O)c1ccccc1	FL0	2-bromanyl-1-phenyl-ethanone
N[S](=O)(=O)c1ccc(CCNC(=S)Nc2ccc(c(c2)C(O)=O)C3=C4C=CC(=O)C=C4Oc5cc(O)ccc35)cc1	FL1	5-{[({2-[4-(aminosulfonyl)phenyl]ethyl}amino)carbonothioyl]amino}-2-(6-hydroxy-3-oxo-3h-xanthen-9-yl)benzoic acid
COC(=O)[C@@H](C)c1ccc(c(F)c1)c2ccccc2	FL2	flurbiprofen methyl ester
CC(=O)c1ccc2ccccc2c1	FL3	1-naphthalen-2-ylethanone
Cc1ccccc1c2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23	FL4	6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-1h-pyrazolo[3,4-d]pyrimidine
CCn1nnc2c3ccc(cc3c4n(CC)nnc4c5ccc(cc5c12)N(C)C)[N+](C)(C)C	FL5	12-(dimethylamino)-3,10-diethyl-n,n,n-trimethyl-3,10-dihydrodibenzo[3,4:7,8]cycloocta[1,2-d:5,6-d']bis([1,2,3]triazole)-5-aminium
COC(=O)C[C@H](N)C(O)=O	FL6	(2s)-2-azanyl-4-methoxy-4-oxidanylidene-butanoic acid
CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13	FL7	flurazepam
CC1=C(Oc2ccc(O)cc2C1=O)c3cc(Br)c(O)c(Br)c3	FL8	6,4'-dihydroxy-3-methyl-3',5'-dibromoflavone
Oc1cc(O)c2C(=O)\C(Oc2c1)=C\c3cc(Br)c(O)c(Br)c3O	FL9	3',5'-dibromo-2',4,4',6'-tetrahydroxy aurone
N[C@@H](C(O)=O)C(F)(F)F	FLA	trifluoroalanine
CCOCCOc1cc(cc(c1)C(F)(F)F)C(F)(F)F	FLB	1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene
OC(CC([O-])=O)(CC([O-])=O)C([O-])=O	FLC	citrate anion
COc1ccc2[nH]c3ccc4cc[n+](CC[NH2+]CCCCCC[NH2+]CC[n+]5ccc6ccc7[nH]c8ccc(OC)cc8c7c6c5)cc4c3c2c1	FLD	bis-(n-ethylpyridinium-(3-methoxycarbazole))hexane-1,6-diamine
CC(C)C[C@H](NC(=O)c1occc1)C(O)=O	FLE	furoyl-leucine
OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F	FLF	2-[[3-(trifluoromethyl)phenyl]amino] benzoic acid
CCNC(=S)Nc1ccc(c(c1)C(O)=O)C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24	FLG	fluoresceinylthioureido
C=O	FLH	formaldehyde
CCCCCC[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)\C(=C\C=C\C=C\C=C\C=C\C[C@@H](C)OC1=O)C	FLI	(3r,4s,6s,8s,10r,12r,14r,16s,17e,19e,21e,23e,25e,28r)-3-hexyl-4,6,8,10,12,14,16-heptahydroxy-17,28-dimethyloxacyclooctacosa-17,19,21,23,25-pentaen-2-one
Cc1cn2c(cnc2c(Nc3ccc(cc3F)C(=O)N4CCOCC4)n1)c5c[nH]nc5	FLJ	(3-fluoro-4-{[6-methyl-3-(1h-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone
ClCCC(=O)NNC1=[NH+]CCN1	FLK	3-chloranyl-~{n}'-(4,5-dihydro-1~{h}-imidazol-3-ium-2-yl)propanehydrazide
OC1=CC2=C3C(=C4N(C=C(F)C=C4C5=C3C(=O)NC5=O)[Ru](Cl)N(Cc6ccccn6)c7ccccc7)N=C2C=C1.[C-]#[O+]	FLL	octahedral ru-pyridocarbazole
Cc1c(N)cccc1F	FLM	3-fluoro-2-methyl-aniline
O=C1C=C(Oc2ccccc12)c3ccccc3	FLN	2-phenyl-4h-chromen-4-one
[F]	FLO	fluoro group
C[C@H](C(O)=O)c1ccc(c(F)c1)c2ccccc2	FLP	flurbiprofen
CC(=O)NCCCCCCNC(=O)c1ccc2C(=O)OC3(c4ccc(O)cc4Oc5cc(O)ccc35)c2c1	FLQ	n-[6-(acetylamino)hexyl]-3',6'-dihydroxy-3-oxo-3h-spiro[2-benzofuran-1,9'-xanthene]-6-carboxamide
C[C@@H](C(O)=O)c1ccc(c(F)c1)c2ccccc2	FLR	(2r)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid
C[C@H](C[S](C)(=O)=O)Nc1ncc2C=C(Oc3ccc(F)cc3F)C(=O)N(C)c2n1	FLS	6-(2,4-difluorophenoxy)-8-methyl-2-{[(1r)-1-methyl-2-(methylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8h)-one
N[C@@H](Cc1ccc(OC(F)(C(O)=O)C(O)=O)cc1)C(O)=O	FLT	fluoromalonyl tyrosine
OC(=O)c1ccccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24	FLU	2-(6-hydroxy-3-oxo-3h-xanthen-9-yl)-benzoic acid
Oc1cc(O)c2C(=O)C=C(O)C(=O)c2c1	FLV	flaviolin
CN1C(=O)C(=Cc2cnc(NC(CCO)CCO)nc12)Oc3ccc(F)cc3F	FLW	6-(2,4-difluorophenoxy)-2-{[3-hydroxy-1-(2-hydroxyethyl)propyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7(8h)-one
CC(C)C[C@H](NC(=O)c1occc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)[P](O)(O)=O	FLX	n-[(furan-2-yl)carbonyl]-(s)-leucyl-(r)-[1-amino-2(1h-indol-3-yl)ethyl]-phosphonic acid
CC(C)Nc1ncc2C=C(Oc3ccc(F)cc3F)C(=O)N(C)c2n1	FLY	6-(2,4-difluorophenoxy)-8-methyl-2-[(1-methylethyl)amino]pyrido[2,3-d]pyrimidin-7(8h)-one
CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)Oc4ccccc4	FLZ	8-methyl-6-phenoxy-2-(tetrahydro-2h-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8h)-one
OC(=O)C[C@@](O)(CF)CCO[P](O)(=O)O[P](O)(O)=O	FM0	(3r)-3-(fluoromethyl)-3-hydroxy-5-{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}pentanoic acid
CNc1ncnc2c1[nH]nc2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	FM1	2-hydroxymethyl-5-(7-methylamino-3h-pyrazolo[4,3-d]pyrimidin-3-yl)-tetrahydro-furan-3,4-diol
C[n+]1cnc2c([nH]nc2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c1N	FM2	2-(7-amino-6-methyl-3h-pyrazolo[4,3-d]pyrimidin-3-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
C[C@@H]1O[C@@H]1[P](O)(=O)O[P](O)(O)=O	FM4	[(2r,3s)-3-methyloxiran-2-yl]-phosphonooxy-phosphinic acid
CC(=O)N(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O	FM5	3-(n-hydroxyacetamido)-1-(3,4-dichlorophenyl)propylphosphonic acid
ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2	FM6	[(1s)-1-(3,4-dichlorophenyl)-3-[oxidanyl(phenylcarbonyl)amino]propyl]phosphonic acid
ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2Nc3cccc(c3)C(F)(F)F	FM7	[(1s)-1-(3,4-dichlorophenyl)-3-[oxidanyl-[2-[[3-(trifluoromethyl)phenyl]amino]phenyl]carbonyl-amino]propyl]phosphonic acid
ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2Cn3cncn3	FM8	[(1s)-1-(3,4-dichlorophenyl)-3-{hydroxy[2-(1h-1,2,4-triazol-1-ylmethyl)benzoyl]amino}propyl]phosphonic acid
CC(C)Nc1cc(ncn1)c2csc(n2)N(C)C(=O)c3ccc(F)cc3	FM9	4-fluoro-n-methyl-n-{4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl}benzamide
CCCCCCCCCCC[C@H](CC(O)=O)c1c(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)C3=Nc12	FMA	6-(3-tetradecanoic acid) flavine mononucleotide
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c2n[nH]c3C(=O)NC=Nc23	FMB	formycin b
Nc1ncnc2c1[nH]nc2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	FMC	(1s)-1-(7-amino-1h-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-d-ribitol
COc1cc[nH]c1/C=C/2C(=O)Nc3ccc(F)c(C#C[C@@H](O)[C@@H](N)[C@@H](C)O)c/23	FMD	4-((3r,4s,5r)-4-amino-3,5-dihydroxy-hex-1-ynyl)-5-fluoro-3-[1-(3-methoxy-1h-pyrrol-2-yl)-meth-(z)-ylidene]-1,3-dihydro-indol-2-one
CSCC[C@H](NC=O)C(O)=O	FME	n-formylmethionine
OC[C@H]1O[C@@H](F)[C@@H](F)[C@@H](O)[C@@H]1O	FMF	2-deoxy-2-fluoro-beta-d-mannopyranosyl fluoride
C[n+]1cn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F)c3N=C(N)NC(=O)c13	FMG	2-amino-9-(2-deoxy-2-fluoro-5-o-phosphono-beta-d-arabinofuranosyl)-7-methyl-6-oxo-6,9-dihydro-1h-purin-7-ium
N[S](=O)(=O)c1ccc(cc1)c2[se]c(CCl)cn2	FMH	4-[5-(chloromethyl)-1,3-selenazol-2-yl]benzenesulfonamide
CCC1=C(C)C2=CC3=[N@+]4C(=Cc5n6c(C=C7[N@]8C(=CC1=[N@@+]2[Fe@]468)C(=C7CCC(O)=O)C)c(CCC(O)=O)c5C)[C@@](C)(CC)C3=O	FMI	fe-(4-mesoporphyrinone)-r-isomer
Cc1onc(c2ccccc2)c1c3ccnc(N)n3	FMJ	4-(5-methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine
C[C@@H](Cn1ncnn1)Nc2ncc3C=C(Oc4ccc(F)cc4F)C(=O)N(C)c3n2	FMK	6-(2,4-difluorophenoxy)-8-methyl-2-{[(1s)-1-methyl-2-(2h-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8h)-one
C[C@@H](C[S](C)(=O)=O)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12	FML	6-(2,4-difluorophenoxy)-n-[(1s)-1-methyl-2-(methylsulfonyl)ethyl]-1h-pyrazolo[3,4-d]pyrimidin-3-amine
C[S](=O)(=O)CCNCc1oc(cc1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2	FMM	n-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C	FMN	flavin mononucleotide
OC[C@H]1O[C@H](O[C@H]2[C@H](O)C(F)(F)[C@@H](F)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	FMO	2-deoxy-2,2-difluoro-4-o-alpha-d-glucopyranosyl-alpha-d-arabino-hexopyranosyl fluoride
Nc1ncnc2c1[nH]nc2[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	FMP	formycin-5'-monophosphate
Cc1n(ncc1CO)c2ccc(F)cc2	FMQ	[1-(4-fluorophenyl)-5-methyl-1h-pyrazol-4-yl]methanol
[O-]C(=O)\C=C\C([O-])=O	FMR	fumarate
N[S](=O)(=O)C(F)(F)F	FMS	trifluoromethane sulfonamide
OC=O	FMT	formic acid
C[C@]1(F)CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O	FMU	5-fluoro-5-methyluridine-5'-monophosphate
C[C@@H]([C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C)c4oc(cc4)C(C)(C)O	FMV	(1s,3r,5z,7e,14beta,17alpha,20s)-20-[5-(1-hydroxy-1-methylethyl)furan-2-yl]-9,10-secopregna-5,7,10-triene-1,3-diol
CCOc1cc(ccc1Nc2ncc3cc(C)nc(NCC(C)(C)C)c3n2)c4nncn4C	FMW	~{n}8-(2,2-dimethylpropyl)-~{n}2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-pyrido[3,4-d]pyrimidine-2,8-diamine
C[C@]1(OC(=O)N(Nc2ccccc2)C1=O)c3ccc(Oc4ccccc4)cc3	FMX	famoxadone
Fc1cc(cc(c1)C2=NC(NC=C2)=Nc3ccc(cc3)n4cnc(n4)N5CCOCC5)N6CCOCC6	FMY	n-[(2z)-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2(1h)-ylidene]-4-(3-morpholin-4-yl-1h-1,2,4-triazol-1-yl)aniline
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](NN2CCNC2=O)c3ccccc3)C=O	FMZ	(2r,4s)-5,5-dimethyl-2-[(1r)-2-oxo-1-({(2r)-2-[(2-oxoimidazolidin-1-yl)amino]-2-phenylacetyl}amino)ethyl]-1,3-thiazolidine-4-carboxylic acid
CC(C)(C)c1cc(c2OC(=O)[C@@](O)(c2c1)C(F)(F)F)C(C)(C)C	FN0	(3s)-5,7-ditert-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran-2-one
CN1CCC[C@H]1c2cncc(F)c2	FN1	5-fluoronicotine
CC(C)C[C@H](NC(=O)OC1CC2(C1)CN(C2)C(=O)Cc3ccccc3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@@H](O)[S](O)(=O)=O	FN2	(1s,2s)-1-hydroxy-2-[(n-{[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-l-leucyl)amino]-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O	FN3	[(1s)-3-methyl-1-[[(2s)-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]butyl]boronic acid
CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@H](O[C@H]1[C@H](O)[C@H](O)CO)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N	FN5	cmp-3f(a)-neu5ac
N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(O)=O)C(O)=O	FN6	(2s)-2-azanyl-4-[[(2r)-3-(1h-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
Cc1cc(C)c(C(O)=O)c(C)n1	FN7	2,4,6-trimethylpyridine-3-carboxylic acid
CCC(=O)N(O)CCC[C@H](NC(C)=O)[C@@H](O)OCC\C(C)=C/C(=O)N(C)O	FN8	(~{z})-5-[(1~{s},2~{s})-2-acetamido-1-oxidanyl-5-[oxidanyl(propanoyl)amino]pentoxy]-~{n},3-dimethyl-~{n}-oxidanyl-pent-2-enamide
CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=Nc4ccn(C)c4C(=O)N3C	FN9	3,5-dimethyl-2-[[(3r,5r)-1-methyl-5-phenyl-piperidin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-4-one
N(c1ccccc1)c2cccc3ccccc23	FNA	n-phenylnaphthalen-1-amine
CO[C@H](C)[C@H](OC)c1n2nc(Cl)cc2ncc1NC(=O)Nc3cnc(n4nccn4)c(Cl)c3	FNB	1-[2-chloranyl-7-[(1~{r},2~{r})-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloranyl-6-(1,2,3-triazol-2-yl)pyridin-3-yl]urea
CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=Nc4cc[nH]c4C(=O)N3C	FNC	3-methyl-2-[[(3r,5r)-1-methyl-5-phenyl-piperidin-3-yl]amino]-5h-pyrrolo[3,2-d]pyrimidin-4-one
CC[C@H](C)N1c2ccccc2C(=O)N(C)c3cnc(Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(C)CC6)nc13	FND	11-[(2s)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6h-pyrimido[4,5-b][1,4]benzodiazepin-6-one
[Fe]S[Ni].[C-]#[O+].[C-]#[O+].[C-]#[O+]	FNE	(mu-sulphido)-bis(mu-cys,s)-[tricarbonyliron-di-(cys,s)nickel(ii)](fe-ni)
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](NC=O)[C@H]1O	FNF	(2r,3r,4s,5r,6r)-4-(formylamino)-3,5-dihydroxy-6-methyltetrahydro-2h-pyran-2-yl [(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
NC(=O)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(c1)[N+]([O-])=O	FNG	5-aminocarbonyl-3-nitrophenyl alpha-d-galactopyranoside
CCC[C@H](NC(=O)[C@@H]1Cc2cccc(CCCCCCCC(=O)N[C@@H](C3CCCCC3)C(=O)N1)c2)C(=O)C(=O)NCC(=O)N[C@@H](C(O)=O)c4ccccc4	FNH	(2r)-({n-[(3s)-3-({[(3s,6s)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),16,18-trien-3-yl]carbonyl}amino)-2-oxohexanoyl]glycyl}amino)(phenyl)acetic acid
Oc1cccc2cc(Nc3c(oc4cnccc34)C(=O)Nc5ccncn5)ccc12	FNI	3-[(5-hydroxynaphthalen-2-yl)amino]-n-(pyrimidin-4-yl)furo[2,3-c]pyridine-2-carboxamide
CC[C@H]([C@H](c1ccccc1)c2ccc(O)cc2)c3ccc(O)cc3	FNJ	4,4'-[(1r,2r)-1-phenylbutane-1,2-diyl]diphenol
CC(C)CC(=O)N1c2cc(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6	FNK	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4s)-5-[7,8-dimethyl-5-(3-methylbutanoyl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2h)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
CSC1=N[C@](C)(C(=O)N1Nc2ccccc2)c3ccccc3	FNM	(5s)-5-methyl-2-(methylsulfanyl)-5-phenyl-3-(phenylamino)-3,5-dihydro-4h-imidazol-4-one
Oc1ccc(c(F)c1)[N+]([O-])=O	FNN	3-fluoro-4-nitrophenol
CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	FNO	2-[(1r)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione
O[P](O)(=O)C(F)(F)c1ccc2ccc(cc2c1)C(F)(F)[P](O)(O)=O	FNP	{[7-(difluoro-phosphono-methyl)-naphthalen-2-yl]-difluoro-methyl}-phosphonic acid
O=C1NC=Nc2c1ccnc2n3cc(CCN4CCC(CC4)c5ccc(cc5)c6cccnc6)cn3	FNQ	8-[4-[2-[4-(4-pyridin-3-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{h}-pyrido[3,4-d]pyrimidin-4-one
Cc1cc2NC3=C(NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C	FNR	1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydro-2h-benzo[g]pteridin-1-id-10(5h)-yl)-5-o-phosphonato-d-ribitol
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)C3=[N+](c2cc1C)[S]([O-])(=O)=O	FNS	n-sulfo-flavin mononucleotide
C[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(O)=O	FNT	(2s)-2-{[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]amino}propanoic acid
NC1=C(F)C(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	FNU	6-amino-5-fluorouridine 5'-(dihydrogen phosphate)
Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(C[C@H]6CNC(=O)CO6)c(cc15)C#N	FNV	4-methyl-1-{[(2r)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1h-indole-2-carbonitrile
OCc1cn(nn1)c2ccc(Cl)c(c2Cl)C(F)(F)F	FNW	[1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazol-4-yl]methanol
Cc1ccc(cc1)N=C[C@@H]2CNC3=NC(=NC(=O)[C@H]3N2C=O)N	FNX	(4as,6s)-2-amino-6-{(e)-[(4-methylphenyl)imino]methyl}-4-oxo-4,6,7,8-tetrahydropteridine-5(4ah)-carbaldehyde
OC[C@@H]1O[C@H](O[C@]2(CO[C@]3(CO[C@]4(CO[C@]5(CO)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O	FNY	1-fructofuranosyl-d-nystose
O[C@H](Cc1ccc(F)cc1)[C@@H](n2cncn2)c3ccc(cc3)C#N	FNZ	4-[(1s,2r)-3-(4-fluorophenyl)-2-hydroxy-1-(1h-1,2,4-triazol-1-yl)propyl]benzonitrile
C[C@H](NC(=O)c1cc2C(=O)N3C=CC=C(C)C3=Nc2nc1N)c4cccnc4	FO0	6-azanyl-11-methyl-2-oxidanylidene-n-[(1s)-1-pyridin-3-ylethyl]-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13	FO1	1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2h)-yl)-d-ribitol
CN1CCC(CC1)c2cnn(c2)c3nccc4C(=O)NC=Nc34	FO2	8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{h}-pyrido[3,4-d]pyrimidin-4-one
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P]([OH-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC	FO4	sphingomyelin 
O=C(CC#N)N1CCC(CC1)c2onc(n2)c3sccc3	FO5	3-oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanenitrile
CC(C)(O)C#CC#C[C@@]1(C)CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)C[C@H](O)C/3=C	FO6	(1~{r},3~{s},5~{z})-5-[(2~{e})-2-[(1~{s},3~{a}~{s},7~{a}~{s})-1,7~{a}-dimethyl-1-(5-methyl-5-oxidanyl-hexa-1,3-diynyl)-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
OCc1c(Br)c(Oc2cc(F)cc(Cl)c2)ccc1[S](=O)(=O)C(F)F	FO7	{2-bromo-3-(3-chloro-5-fluorophenoxy)-6-[(difluoromethyl)sulfonyl]phenyl}methanol
O=C1NC=Nc2c(nccc12)n3cc(CCN4CCC(CC4)c5ccc(CCN6CCOCC6)cc5)cn3	FO8	8-[4-[2-[4-[4-(2-morpholin-4-ylethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{h}-pyrido[3,4-d]pyrimidin-4-one
NC(N)=NC1=[SH]CC(=N1)CSCCC(N)=N[S](N)(=O)=O	FO9	famotidine
OC(=O)c1occc1	FOA	2-furoic acid
CC(=O)N(O)CC[C@H](c1ccncc1)[P](O)(O)=O	FOB	[(1r)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	FOC	fucitol
N[C@@H](CCc1cn(nn1)[C@H]2CC[C@H](O)CC2)C(O)=O	FOD	(2s)-2-amino-4-[1-(trans-4-hydroxycyclohexyl)-1h-1,2,3-triazol-4-yl]butanoic acid
CC(C)N(C(=O)CSC[C@H](N)C(O)=O)c1ccc(F)cc1	FOE	2-(2-amino-3-oxo-propylsulfanyl)-n-(4-fluoro-phenyl)-n-isopropyl-acetamide
CC(C)=CCC\C(C)=C\CC/C(C)=C/CO	FOF	(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
N[C@@H](Cc1ccccc1)[C@@H](O)CCC(O)=O	FOG	(4s,5s)-5-amino-4-hydroxy-6-phenylhexanoic acid
CC(C)=CCC\C(C)=C/CC\C(C)=C/CO	FOH	(2z,6z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
COC(=O)c1oc2cnccc2c1N[C@H]3C=CC4=C(NO)C=CC4=C3	FOI	methyl 3-{[(5s)-1-(hydroxyamino)-5h-inden-5-yl]amino}furo[2,3-c]pyridine-2-carboxylate
O[C@@H]1c2c(ccc(Oc3cc(F)cc(c3)C#N)c2C(F)F)[S](=O)(=O)C1(F)F	FOJ	3-{[(3r)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-2,3-dihydro-1h-1-benzothiophen-5-yl]oxy}-5-fluorobenzonitrile
CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]3(O)C(=O)C[C@@](C)(O[C@]13C)C=C	FOK	forskolin
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1	FOL	folic acid
ON(CCC[P](O)(O)=O)C=O	FOM	3-[formyl(hydroxy)amino]propylphosphonic acid
NC1=NC(=O)C2=C(NC[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1	FON	n-{[4-({[(6r)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-l-glutamic acid
Cc1ncc(CO[P](O)(O)=O)c(/C=C/C(=N)C(O)=O)c1O	FOO	(3e)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-2-iminobut-3-enoic acid
C[C@@H](O)C[NH3+]	FOP	2-hydroxy-propyl-ammonium
CC(=O)N(O)CC[C@@H](c1ccncc1)[P](O)(O)=O	FOQ	[(1s)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid
C=O	FOR	formyl group
O[P](O)(=O)CNC(=O)OCc1ccccc1	FOS	[[n-(benzyloxycarbonyl)amino]methyl]phosphate
OC(=O)C1=C(F)C(=O)NC(=O)N1	FOT	5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
O[C@H]1NC(=O)N[C@H](O)C1F	FOU	(5s,6r)-5-fluoro-6-hydroxydihydropyrimidine-2,4(1h,3h)-dione
[O-][N+](=O)c1cc(ccc1Nc2cc(F)cc(Cl)c2)[S](=O)(=O)C(F)(F)F	FOV	n-(3-chloro-5-fluorophenyl)-2-nitro-4-(trifluoromethanesulfonyl)aniline
O=C1NC=Nc2c1ccnc2n3cc(CCN4CCC5(CC4)CCc6ccccc56)cn3	FOW	8-[4-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)pyrazol-1-yl]-3~{h}-pyrido[3,4-d]pyrimidin-4-one
NC1=NC(=O)C(=C(N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2)N1)NC=O	FOX	((1r,2s,4r)-4-{[2-amino-5-(formylamino)-6-oxo-3,6-dihydropyrimidin-4-yl]amino}-2-hydroxycyclopentyl)methyl 5'-phosphate
Cc1onc(C)c1C2=CN(Cc3ccccc3)C(=O)C=C2	FOY	1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2(1h)-one
NC1=NC(=O)C2=C(NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1	FOZ	n-[4-({[(6s)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-l-glutamic acid
CC(=O)O[C@@H]1C[C@]2(C)[C@@]3(CO)CCC(=C[C@H]3O[C@H]1[C@@]24CO4)C	FP0	(3alpha)-15-hydroxy-12,13-epoxytrichothec-9-en-3-yl acetate
CN1C=CC=C/C1=C/NO	FP1	n-hydroxy-1-(1-methylpyridin-2(1h)-ylidene)methanamine
Oc1ccccc1F	FP2	2-fluorophenol
Oc1cc(Nc2c(oc3cnccc23)c4ncccn4)ccc1Cl	FP3	2-chloro-5-{[2-(pyrimidin-2-yl)furo[2,3-c]pyridin-3-yl]amino}phenol
OCCCc1n[nH]c2cccc(Nc3c(oc4cnccc34)c5ncccn5)c12	FP4	3-(4-{[2-(pyrimidin-2-yl)furo[2,3-c]pyridin-3-yl]amino}-1h-indazol-3-yl)propan-1-ol
OB(O)CNC(=O)Cc1ccccc1	FP5	phenylacetamidomethyl boronic acid
O=CN1CCCC1	FP6	pyrrolidine-1-carbaldehyde
C[C@@H](O)c1ccc(CN2C=C(C=CC2=O)c3c(C)onc3C)cc1	FP7	5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1r)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1h)-one
CC(C)C[C@H](NC(=O)OC1CC2(C1)CN(C2)C(=O)Cc3ccccc3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@H](O)[S](O)(=O)=O	FP8	(1r,2s)-1-hydroxy-2-[(n-{[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-l-leucyl)amino]-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
OC(=O)[C@@H]1C[C@@H](F)CN1	FP9	(4r)-4-fluoro-l-proline
OC(=O)C(F)(F)Br	FPA	bromo(difluoro)acetic acid
N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c2ccccc2)Cc3ccccc3F	FPB	n-({(2s)-1-[(3r)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl}methyl)benzamide
OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	FPC	d-fructose-6-phosphate (open form)
C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@](O)(NC1=O)[C@@H](CCO2)CSc3cccc(C=O)c3	FPD	5a-(3-formylphenylsulfanyl)-dihydrobicyclomycin
OC(=O)[C@H](CF)O[P](O)(O)=O	FPE	3-fluoro-2-(phosphonooxy)propanoic acid
CC(C)=CCCC(/C)=C/CCC(/C)=C(F)/CO[P@](O)(=O)O[P](O)(O)=O	FPF	(2z,6e)-2-fluoro-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate
CC(C)CCC[C@](C)(O[P@](O)(=O)O[P](O)(O)=O)[C@@H](C)F	FPG	(1s)-1-[(1r)-1-fluoroethyl]-1,5-dimethylhexyl trihydrogen diphosphate
On1c2cccnc2c(c3ccc(F)cc3)c1c4ccncc4	FPH	3-(4-fluorophenyl)-2-pyridin-4-yl-1h-pyrrolo[3,2-b]pyridin-1-ol
O=CN1CCCCC1	FPI	n-formylpiperidine
CCC(=O)N[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	FPJ	5'-o-[(r)-hydroxy(propanoylamino)phosphoryl]adenosine
OC(=O)[C@@H]1CCCN1C=O	FPK	1-formyl-l-proline
Oc1cc(F)ccc1Oc2ccccc2	FPL	5-fluoro-2-phenoxyphenol
C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(O)=O)[C@H]3CCCO3	FPM	(5r,6s)-6-(1-hydroxyethyl)-7-oxo-3-[(2r)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Oc1ccc(F)cc1	FPN	4-fluorophenol
[O-][P]([O-])(F)=O	FPO	fluoro-phosphite ion
CC(C)=CCCC(/C)=C/CCC(/C)=C/CO[P@](O)(=O)O[P](O)(O)=O	FPP	farnesyl diphosphate
CC(C)=CCCC(/C)=C/CCC(\C)=C/CO[C@H](CO[P](O)(O)=O)C(O)=O	FPQ	(2r)-3-(phosphonooxy)-2-{[(2z,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}propanoic acid
N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1	FPR	(3s)-3-amino-4-oxo-7-phenylheptanoic acid
CC(C)=CCC/C(C)=C/CCC(/C)=C/CS[P](O)(=O)O[P](O)(O)=O	FPS	s-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trienyl] trihydrogen thiodiphosphate
CCOc1ccnc(CCNC(=S)Nc2ccc(cn2)C#N)c1F	FPT	n-[[3-fluoro-4-ethoxy-pyrid-2-yl]ethyl]-n'-[5-nitrilomethyl-pyridyl]-thiourea
COc1cc2nccc(Oc3ccc(NC(=O)N[C@@H]4C[C@H]4c5ccccc5)nc3)c2cc1OC	FPU	1-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-3-[(1r,2s)-2-phenylcyclopropyl]urea
COc1cc2nccc(Oc3ccc(NC(=O)C4=CC=CN(Cc5ccccc5)C4=O)nc3)c2cc1OC	FPW	1-benzyl-n-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-2-oxo-1,2-dihydropyridine-3-carboxamide
CN1C(=O)C(=Cc2cnc(Nc3ccccc3)nc12)c4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C	FPX	n-{4-methyl-3-[8-methyl-7-oxo-2-(phenylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl}-3-(trifluoromethyl)benzamide
O[C@@H]1NC(=O)NC=C1F	FPY	(4s)-5-fluoro-4-hydroxy-3,4-dihydropyrimidin-2(1h)-one
c1ccc(cc1)P(c2ccccc2)c3ccccc3	FPZ	triphenylphosphane
CC(C)=CCCC(/C)=C/CCC(/C)=C/COC(CO)CO	FQ0	2-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,3-diol
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)O[C@H]3CCO[C@H]4OCC[C@@H]34	FQ1	(3as,4s,7ar)-hexahydro-4h-furo[2,3-b]pyran-4-yl [(2s,3r)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate
CC1(C)OCc2cc(C=O)ccc2O1	FQ3	2,2-dimethyl-4h-1,3-benzodioxine-6-carbaldehyde
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(F)cc2)NC(=O)O[C@H]3CCO[C@H]4OCC[C@@H]34	FQ4	(3as,4s,7ar)-hexahydro-4h-furo[2,3-b]pyran-4-yl [(2s,3r)-1-(4-fluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate
Clc1cccc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45	FQ5	8-[4-[2-[4-(3-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{h}-pyrido[3,4-d]pyrimidin-4-one
O=Cc1ccc2OCOCc2c1	FQ6	4h-1,3-benzodioxine-6-carbaldehyde
OC(=O)c1ccccc1Nc2cc(Cl)cc(Cl)c2	FQ7	2-[(3,5-dichlorophenyl)amino]benzoic acid
OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(O)=O	FQ8	[(2~{r},3~{s},4~{s})-2,3,4,5-tetrakis(oxidanyl)pentyl] [(2~{r},3~{r},4~{s})-2,3,4-tris(oxidanyl)-5-[oxidanyl-[(2~{r},3~{s},4~{s})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentoxy]phosphoryl]oxy-pentyl] hydrogen phosphate
C[C@H]1OCc2cc(C=O)ccc2O1	FQ9	(2s)-2-methyl-4h-1,3-benzodioxine-6-carbaldehyde
N[C@@H](CCCCNCc1ccccc1)C(O)=O	FQA	n~6~-benzyl-l-lysine
CN(C)CCc1ccc(cc1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45	FQB	8-[4-[2-[4-[4-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{h}-pyrido[3,4-d]pyrimidin-4-one
Fc1ccc2N=C(n3cncn3)N(C(=O)c2c1)c4ccc(Cl)cc4Cl	FQC	3-(2,4-dichlorophenyl)-6-fluoranyl-2-(1,2,4-triazol-1-yl)quinazolin-4-one
Fc1ccc(cc1)c2csc3N=CNC(=O)c23	FQD	5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3h)-one
CN(C)CCc1cccc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45	FQE	8-[4-[2-[4-[3-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{h}-pyrido[3,4-d]pyrimidin-4-one
CC(C)=CCCC(/C)=C/CC/C(C)=C/COC[C@H](O)CO	FQF	(2r)-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2-diol
CC(C)(O)CNC(=O)c1cc(NC(=O)c2cc(c(Cl)cc2Cl)c3ccccn3)n(n1)c4ccccc4	FQG	5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-n-(2-hydroxy-2-methylpropyl)-1-phenyl-1h-pyrazole-3-carboxamide
FC(F)(F)c1cccc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45	FQH	8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{h}-pyrido[3,4-d]pyrimidin-4-one
NC(=O)c1sc(Cl)cc1	FQI	5-chloro-2-thiophenecarboxamide
Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)n(n1)c3ccccc3	FQJ	2,4-dichloro-n-(3-methyl-1-phenyl-1h-pyrazol-5-yl)benzamide
O=C1NC=Nc2c1ccnc2n3cc(cn3)C4CCN(CC4)CC5CCC5	FQK	8-[4-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-1-yl]-3~{h}-pyrido[3,4-d]pyrimidin-4-one
CN[C@@H]([C@@H](C)O)C(=O)NC/C=C/CN1C=Nc2cc(Cl)c(Cl)cc2C1=O	FQL	(2s,3r)-n-[(e)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-2-(methylamino)-3-oxidanyl-butanamide
NC(=O)c1cc(NC(=O)c2cc(ccc2Cl)c3cccc(N)n3)n(n1)c4ccccc4	FQM	5-{[5-(6-aminopyridin-2-yl)-2-chlorobenzene-1-carbonyl]amino}-1-phenyl-1h-pyrazole-3-carboxamide
O=C1NC=Nc2c1ccnc2n3cc(cn3)C4CCN(CC4)C5CCCC5	FQN	8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3~{h}-pyrido[3,4-d]pyrimidin-4-one
Nc1nc(ncc1CO[P@@](O)(=O)O[P](O)(O)=O)C(F)(F)F	FQP	4-amino-2-trifluoromethyl-5-hydroxymethylpyrimidine pyrophosphate
CC1(CCN(CCc2cnn(c2)c3nccc4C(=O)NC=Nc34)CC1)c5cccc(Cl)c5	FQQ	8-[4-[2-[4-(3-chlorophenyl)-4-methyl-piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{h}-pyrido[3,4-d]pyrimidin-4-one
C[C@@H](O)[C@H](N)C(=O)OC/C=C/CN1C=Nc2cc(Br)c(Cl)cc2C1=O	FQR	[(e)-4-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)but-2-enyl] (2s,3r)-2-azanyl-3-oxidanyl-butanoate
CCCCCC(=O)OC[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2CC=C(N)NC2=O)OC(=O)CCCCC	FQT	[(2~{s})-3-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-azanyl-2-oxidanylidene-1,4-dihydropyrimidin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-hexanoyloxy-propyl] hexanoate
C[C@@H](O)[C@H](N)C(=O)OCCCCCN1C=Nc2cc(Br)c(Cl)cc2C1=O	FQU	5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl (2~{s},3~{r})-2-azanyl-3-oxidanyl-butanoate
CC#CC[Se]c1ccc(cc1)[S](N)(=O)=O	FQV	4-[(but-2-yn-1-yl)selanyl]benzene-1-sulfonamide
NC1=Nc2[nH]c(c(CCc3ccccc3)c2C(=O)N1)c4ccccc4	FQW	2-amino-5-phenethyl-6-phenyl-3h-pyrrolo[2,3-d]pyrimidin-4(7h)-one
[O-][n+]1onc2cc3NC(=O)C(=O)Nc3cc12	FQX	[1,2,5]oxadiazolo[3,4-g]quinoxaline-6,7(5h,8h)-dione 1-oxide
N[S](=O)(=O)c1ccc([Se]C2CCCCC2)cc1	FQY	4-(cyclohexylselanyl)benzene-1-sulfonamide
C[C@H]1C[C@H](C[C@@H](O)[C@@H]1O)C(O)=O	FQZ	(1~{r},3~{s},4~{r},5~{r})-3-methyl-4,5-bis(hydroxyl)cyclohexane-1-carboxylic acid
NC(N)=Nc1scc(n1)c2sc(CNc3[nH]c4ccccc4n3)cc2	FR0	n''-(4-(5-((1h-benzimidazol-2-ylamino)methyl)-2-thienyl)-1,3-thiazol-2-yl)guanidine
CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NCC(O)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F	FR1	2-[4-[[(s)-1-[[(s)-2-[[(rs)-3,3,3-trifluoro-1-isopropyl-2-oxopropyl]aminocarbonyl]pyrrolidin-1-yl-]carbonyl]-2-methylpropyl]aminocarbonyl]benzoylamino]acetic acid
NC(=O)c1cn(cn1)[C@@H](CO)CCc2ccccc2	FR2	1-((1r)-1-(hydroxymethyl)-3-phenylpropyl)-1h-imidazole-4-carboxamide
NC(=O)c1cn(cn1)[C@@H](CO)CCc2cccc3ccccc23	FR3	1-((1r)-1-(hydroxymethyl)-3-(1-naphthyl)propyl)-1h-imidazole-4-carboxamide
NC(=O)c1cn(cn1)[C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4ccccc4)cc23	FR4	1-((1r)-1-(hydroxymethyl)-3-{6-[(3-phenylpropanoyl)amino]-1h-indol-1-yl}propyl)-1h-imidazole-4-carboxamide
Cn1c(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(c4)C(N)=O)c3c2)nc5ccccc15	FR5	1-((1r)-1-(hydroxymethyl)-3-(6-((3-(1-methyl-1h-benzimidazol-2-yl)propanoyl)amino)-1h-indol-1-yl)propyl)-1h-imidazole-4-carboxamide
C[C@H](O)[C@@H](CCc1cccc2ccccc12)n3cnc(c3)C(N)=O	FR6	1-{(1r,2s)-2-hydroxy-1-[2-(1-naphthyl)ethyl]propyl}-1h-imidazole-4-carboxamide
C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n2cnc(c2)C(N)=O	FR7	1-{(1r,2s)-1-[2-(2,3,-dichlorophenyl)ethyl]-2-hydroxypropyl}-1h-imidazole-4-carboxamide
NC(=O)c1cn(cn1)[C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCc4ccccc4)cc23	FR8	1-((1r)-1-(hydroxymethyl)-3-{6-[(5-phenylpentanoyl)amino]-1h-indol-1-yl}propyl)-1h-imidazole-4-carboxamide
NC(=O)c1cn(cn1)[C@@H](CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc23	FR9	1-[(1r)-3-(6-{[(benzylamino)carbonyl]amino}-1h-indol-1-yl)-1-(hydroxymethyl)propyl]-1h-imidazole-4-carboxamide
CC(=O)Nc1ccc(cc1)N2C(=O)[C@@H]3C4CCC(CC4)(NC(=O)OCC(O)=O)[C@@H]3C2=O	FRA	[4-(4-acetylamino-phenyl)-3,5-dioxo-4-aza-tricyclo[5.2.2.0 2,6]undec-1-ylcarbamoyloxy]-acetic acid
NC(=N)N[C@H](C1CCCCC1)C(=O)NCC(=O)N2CCC(CC2)c3[nH]nc(c3)c4cccc(Cl)c4Cl	FRB	2-cyclohexyl-n-(2-{4-[5-(2,3-dichloro-phenyl)-2h-pyrazol-3-yl]-piperidin-1-yl}-2-oxo-ethyl)-2-guanidino-acetamide
C[C@H](O)[C@@H](CCOc1ccc2ccccc2c1)n3cnc(c3)C(N)=O	FRC	1-{(1r,2s)-2-hydroxy-1-[2-(2-naphthyloxy)ethyl]propyl}-1h-imidazone-4-carboxamide
C[C@@H](N)Cc1ccccc1	FRD	1-phenyl-2-aminopropane
COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)cc(O)c1O	FRE	feruloyl coenzyme a
N[C@H](CN[C@@H](Cc1ccccc1)C(O)=O)Cc2ccccc2	FRF	phe-reduced-phe
COC(=O)[C@H](Cc1ccc(cc1)C#Cc2ccccc2)NC(=O)C[C@H]3CCCN(C3)C(N)=N	FRG	2-[3-methyl-4-(n-methyl-guanidino)-butyrylamino]-3-(4-phenylethynyl-phenyl)-propionic acid methyl ester
CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(OCc4oc(cc4)C(O)=O)c(Cl)c3Cl	FRH	5-[2,3-dichloro-4-(5-{1-[2-(2-guanidino-4-methyl-pentanoylamino)-acetyl]-piperidin-4-yl}-1-methyl-1h-pyrazol-3-yl)-phenoxymethyl]-furan-2-carboxylic acid
CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(OCc4ccc(NC(C)=O)cc4)c(Cl)c3Cl	FRI	2-guanidino-4-methyl-pentanoic acid [2-(4-{5-[4-(4-acetylamino-benzyloxy)-2,3-dichloro-phenyl]-2-methyl-2h-pyrazol-3-yl}-piperidin-1-yl)-2-oxo-ethyl]-amide
CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)Nc4ccc(cc4)[S](=O)(=O)Nc5sccn5	FRJ	3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-benzofuran-6-sulfonic acid [4-(thiazol-2-ylsulfamoyl)-phenyl]-amide
CCCCCC(=O)Nc1sc(c2ccc(O)cc2)c(n1)c3ccc(O)cc3	FRK	n-[4,5-bis(4-hydroxyphenyl)-1,3-thiazol-2-yl]hexanamide
C[C@H](O)[C@H](CCc1cccc2nc(oc12)c3ccc(Cl)cc3)n4cnc(c4)C(N)=O	FRL	1-((1r,2s)-1-{2-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]ethyl}-2-hydroxypropyl)-1h-imidazole-4-carboxamide
Cc1cccc2C(=O)NC(=Nc12)CCCN3CCC(=CC3)c4ccc(F)cc4	FRM	2-{3-[4-(4-fluorophenyl)-3,6-dihydro-1(2h)-pyridinyl]propyl}-8-methyl-4(3h)-quinazolinone
C[C@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C([O-])=O)[C@H]3CCCO3	FRO	(5r,6s)-6-[(1r)-1-hydroxyethyl]-7-oxo-3-[(2r)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc3ccc(F)cc3	FRP	n1-((2s,3s,5r)-3-amino-6-(4-fluorophenylamino)-5-methyl-6-oxo-1-phenylhexan-2-yl)-n3,n3-dipropylisophthalamide
Fc1cccc2N(CCCCN3CCC(=CC3)c4ccccc4)C(=O)NC(=O)c12	FRQ	5-fluoro-1-[4-(4-phenyl-3,6-dihydropyridin-1(2h)-yl)butyl]quinazoline-2,4(1h,3h)-dione
COc1cc(O)c2C(=O)O[C@H](C)C\C=C/C(=O)[C@@H](O)[C@@H](O)C/C=C/c2c1	FRR	(3r,5z,8s,9s,11e)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1h-2-benzoxacyclotetradecine-1,7(8h)-dione
Cc1oc(c(NC(=O)N=C2NC=C(CCNc3cc(Nc4n[nH]cn4)ncn3)S2)c1)C(F)(F)F	FRS	1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2z)-5-(2-{[6-(1h-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}ethyl)-1,3-thiazol-2(3h)-ylidene]urea
COCCN[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1	FRT	n-(2-methoxyethyl)-4-({4-[2-methyl-1-(1-methylethyl)-1h-imidazol-5-yl]pyrimidin-2-yl}amino)benzenesulfonamide
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O	FRU	beta-d-fructofuranose
CN[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C4CC4)cc1	FRV	4-{[4-(1-cyclopropyl-2-methyl-1h-imidazol-5-yl)pyrimidin-2-yl]amino}-n-methylbenzenesulfonamide
CC(C)[C@H](NC(=O)c1ccc(cc1)C(O)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F	FRW	4-[[(2s)-3-methyl-1-oxo-1-[(2s)-2-[[(3s)-1,1,1-trifluoro-4-methyl-2-oxo-pentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoic acid
OCCNC(=O)CN1C(=O)[C@H](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3	FRX	(s)-2-chloro-n-(1-(2-(2-hydroxyethylamino)-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)-6h-thieno[2,3-b]pyrrole-5-carboxamide
NC(=O)CN1C(=O)[C@H](Cc2ccccc12)NC(=O)C3=CC4=C[C@H](Cl)SC4=N3	FRY	(2s)-n-[(3s)-1-(2-amino-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-2-chloro-2h-thieno[2,3-b]pyrrole-5-carboxamide
Nc1n[nH]c2nnc(cc12)c3c4ccccn4nc3c5ccccc5	FRZ	5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1h-pyrazolo[3,4-c]pyridazin-3-amine
S[Fe]1S[Fe]S1	FS0	fe2/s3 cluster
S=[Fe]	FS1	iron/sulfur cluster
O1[Fe]O[Fe]1O[Fe]2S[Fe]S2	FS2	fe-s-o hybrid cluster
S1[Fe]|2|3|4S[Fe]|56|2S[Fe]1|3|5S|46	FS3	fe3-s4 cluster
[Fe]1|2|3|4|5|[Fe]|6|78|9|S1[Fe]|%10%11|2|6S|3[Fe]|4|7|%10(S|58)S|9%11	FS4	iron/sulfur cluster
S(SS[Fe]12|S3[Fe]|4S5|[Fe]3S1|[Fe]5S2|4)SS[Fe]67|S8[Fe]|9S|%10[Fe](S6|9)|S7[Fe]8|%10	FS5	iron/sulfur penta-sulfide connected clusters
CCc1c([nH]c(C)c1C(C)=O)c2csc(CCNC)n2	FS6	1-[4-ethyl-2-methyl-5-[2-[2-(methylamino)ethyl]-1,3-thiazol-4-yl]-1~{h}-pyrrol-3-yl]ethanone
C[C@H]1CCc2nc3ccccc3c(C(=O)O[C@@H](C)C(=O)Nc4ccc(cc4)[S](N)(=O)=O)c2C1	FS7	(2s)-1-oxo-1-[(4-sulfamoylphenyl)amino]propan-2-yl (2s)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
OC[C@@H](O)COc1ccc2CCc3cc(Nc4ccc(F)c(NC(=O)c5ccccc5)c4)ccc3C(=O)c2c1	FS8	n-{5-[(7-{[(2r)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-dihydro-5h-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophenyl}benzamide
FC(F)(F)c1cccc(NC(=O)C2CCN(CC2)c3ncnc4[nH]cnc34)c1	FS9	1-(9h-purin-6-yl)-n-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
O[C@@H]1CO[C@](O)(CSCC(O)=O)[C@@H](O)[C@@H]1O	FSA	1-s-(carboxymethyl)-1-thio-beta-d-fructopyranose
N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccccc2F	FSB	n-(2-fluoro-benzyl)-4-sulfamoyl-benzamide
COC[C@H]/1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]3O)C4=C(C[C@H](O)[C@]4(C)\C=C/12)[C@H](C)COC(C)=O	FSC	fusicoccin
C[C@H]1O[C@H](CC[C@@H]1O[C@H]2O[C@H](C)[C@H]([C@H](O)[C@H]2O)N(C)C)N3C=CC(=NC3=O)NC(=O)c4ccc(NC(=O)[C@@](C)(N)CO)cc4	FSD	amicetin
Oc1ccc2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O	FSE	3,7,3',4'-tetrahydroxyflavone
[Fe]|1|2S[Fe]3|1O[Fe][Fe]S|23	FSF	4fe-2s-o hybrid cluster
ONC(=O)[C@@H](F)[P](O)(O)=O	FSG	[(1s)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]phosphonic acid
Cc1cc2N[C@]3(NC(=O)NC3=O)C(=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C	FSH	 (2r,3s,4s)-5-[(4r)-6',7'-dimethyl-2,3',5-trioxo-1'h-spiro[imidazolidine-4,2'-quinoxalin]-4'(3'h)-yl]-2,3,4-trihydroxypentyl-adenosine diphosphate
CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	FSI	5-acetamido-3,5-dideoxy-3-fluoro-d-erythro-alpha-l-manno-non-2-ulopyranosonic acid
CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(=CC[C@H]3N)CF)[C@@H]2O	FSJ	(1s,2s,3r,4s,6r)-4,6-diamino-3-{[(2s,3r)-3-amino-6-(fluoromethyl)-3,4-dihydro-2h-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-c-methyl-3-(methylamino)-beta-l-arabinopyranoside
CN1C(=O)NC(=O)C(=C1\C=C(CO)/CF)C	FSK	6-[(1z)-3-fluoro-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-dimethylpyrimidine-2,4(1h,3h)-dione
OC(=O)C[C@@H](C(O)=O)c1ccccc1	FSL	(2r)-2-phenylbutanedioic acid
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O	FSM	forsmann antigen
NC(=[NH2+])c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@@H]4CCCN24)C(=O)N(Cc5ccc(F)cc5)C3=O	FSN	(3asr,4rs,8asr,8brs)-4-(2-(4-fluorobenzyl)-1,3-dioxodeacahydropyrrolo[3,4-a] pyrrolizin-4-yl)benzamidine
[S-][Fe@@]12O[Fe]O[Fe]3S[Fe](O1)[S@@+]23	FSO	iron/sulfur/oxygen hybrid cluster
CCCC[C@H](NC(=O)OCC1(CCC1)Cc2ccc(F)cc2)C(=O)C(=O)Nc3[nH]ncc3	FSP	[1-(4-fluorobenzyl)cyclobutyl]methyl (1s)-1-[oxo(1h-pyrazol-5-ylamino)acetyl]pentylcarbamate
C[C@@]1(O)C[C@H](C[C@@H](O)[C@@H]1O)C(O)=O	FSQ	(1~{s},3~{r},4~{s},5~{r})-3-methyl-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid
CC(=O)N[C@@H]1[C@@H](O)[C@H](F)[C@@](F)(O[C@H]1[C@@H](O)[C@@H](O)CO)C(O)=O	FSR	(2s,3s,4r,5r,6r)-5-acetamido-2,3-bis(fluoranyl)-4-oxidanyl-6-[(1s,2s)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
CCN(CC)COc1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1	FSS	3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1h)-one
CCO[P](=S)(OCC)Oc1ccc(cc1)[S@@](C)=O	FST	o,o-diethyl o-{4-[(r)-methylsulfinyl]phenyl} phosphorothioate
COCCCN1Cc2cccc(C(N)=O)c2C1=O	FSU	2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1h-isoindole-4-carboxamide
Oc1cc(O)cc(/C=C/c2ccc(O)c(F)c2)c1	FSV	5-[(e)-2-(3-fluoro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1[Se]C	FSW	methyl 6-deoxy-2-se-methyl-2-seleno-alpha-l-galactopyranoside
O.O1[Fe]O[Fe]2S[Fe]S[Fe]1S2	FSX	bis-(mu-2-oxo),[(mu-3--sulfido)-bis(mu-2--sulfido)-tris(cys-s)-tri-iron] (aqua)(glu-o)iron(ii)
Cc1n(Cc2ccc(cc2C(F)(F)F)[S](C)(=O)=O)c3ncccc3c1CC(O)=O	FSY	fevipiprant
NC(=N)Nc1cc(cc(c1)C(F)(F)F)C2CCNCC2	FSZ	1-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine
Oc1cc(C=O)ccc1Oc2ccccc2	FT0	3-hydroxy-4-phenoxybenzaldehyde
Oc1cc(C=O)ccc1Oc2ccc(Cl)cc2Cl	FT1	4-(2,4-dichlorophenoxy)-3-hydroxybenzaldehyde
Oc1cc(CCl)ccc1Oc2ccc(Cl)cc2Cl	FT2	5-(chloromethyl)-2-(2,4-dichlorophenoxy)phenol
OCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1	FT3	2-(2,4-dichlorophenoxy)-5-(hydroxymethyl)phenol
CN([C@@H]1CCc2n(CC(O)=O)c3ccccc3c2C1)[S](=O)(=O)c4ccc(F)cc4	FT4	[(3r)-3-{[(4-fluorophenyl)sulfonyl](methyl)amino}-1,2,3,4-tetrahydro-9h-carbazol-9-yl]acetic acid
O[C@H]1C[C@H](C[C@@H](O)[C@@H]1O)C(O)=O	FT5	(3~{r})-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid
N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(O)=O	FT6	6-fluoro-l-tryptophan
CC[C@@H](NC(=O)c1ccc2n(Cc3ccc(F)cc3F)c(C)c(C)c2c1)c4ccccc4	FT7	1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-n-[(1r)-1-phenylpropyl]-1h-indole-5-carboxamide
OC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12	FT8	omapatrilat
CCC(=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)/c2cccc(CCC#CCC(O)(C(F)(F)F)C(F)(F)F)c2	FT9	(1r,3s,5z)-4-methylidene-5-[(e)-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)hept-3-ynyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol
N#C/C(=C/Nc1ccc(Nc2ccccc2)cc1)c3n[nH]nn3	FTA	3-(4-phenylamino-phenylamino)-2-(1h-tetrazol-5-yl)-acrylonitrile
CCCCN1C(=O)N(Cc2ccccc2F)C(=O)c3[nH]c(Cc4ccc(NC(C)=O)cc4)nc13	FTB	n-{4-[1-(2-fluorobenzyl)-3-butyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-ylmethyl]-phenyl}-acetamide
CCOc1ccnc(CCNC(=S)Nc2ccc(Cl)cn2)c1F	FTC	n-[[3-fluoro-4-ethoxy-pyrid-2-yl]ethyl]-n'-[5-chloro-pyridyl]-thiourea
NC1=C(F)CN([C@@H]2CS[C@H](CO[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N1	FTD	[(2r,5s)-5-(4-amino-5-fluoro-2-oxo-3,6-dihydropyrimidin-1(2h)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate
S=C=Nc1ccccc1	FTE	phenylisothiocyanate
N[C@@H](CC[C@H](CNCc1ccccc1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=O)NCCc5ccc(O)cc5	FTG	(2s,5s)-2-amino-6-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-n-[2-(4-hydroxyphenyl)ethyl]hexanamide
Cn1cncc1C[C@H](NCc2ccc(cc2)C#N)C(=O)N3CCC(=C(C3)c4cccc5ccccc45)C#N	FTH	1-[2-(4-cyano-benzylamino)-3-(3-methyl-3h-imidazol-4-yl)-propionyl]-5-naphthalen-1-yl-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
O=C(Cc1cncn1Cc2ccc(cc2)C#N)N3CCC(=C(C3)c4cccc5ccccc45)C#N	FTI	1-{2-[3-(4-cyano-benzyl)-3h-imidazol-4-yl]-acetyl}-5-naphthalen-1-yl-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(O)=O	FTJ	(2r)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid
FC(F)(F)C(=O)CC(=O)CC(=O)c1ccccc1	FTK	6,6,6-trifluoro-1-phenylhexane-1,3,5-trione
Cn1cncc1CN(Cc2cccc(c2)C#N)c3ccc(C#N)c(c3)c4cccc5ccccc45	FTL	4-[(3-cyano-benzyl)-(3-methyl-3h-imidazol-4-ylmethyl)-amino]-2-naphthalen-1-yl-benzonitrile
NC(=O)CF	FTM	2-fluoroacetamide
CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1	FTN	n-[3-(1-methylethoxy)phenyl]-2-(trifluoromethyl)benzamide
CC(C)C[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)C(N)=O	FTO	~{tert}-butyl ~{n}-[(2~{s},3~{r},5~{r})-6-[[(2~{s})-1-[[(2~{s})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-6-oxidanylidene-1-phenyl-5-(phenylmethyl)hexan-2-yl]carbamate
Cc1c(CCO[P]([O-])([O-])=O)sc[n+]1Cc2cnc(nc2N)C(F)(F)F	FTP	3-(4-amino-2-trifluoromethyl-pyrimidin-5-ylmethyl)-4-methyl-5-(2-phosphonatooxy-ethyl)-thiazol-3-ium
CCCCn1cc[n+](C)c1[Au]c2n(CCCC)cc[n+]2C	FTQ	bis(1-butyl-3-methyl-imidazol-3-ium-2-yl)gold
N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(O)=O	FTR	fluorotryptophane
FC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)NCCC(F)(F)F	FTS	(3r)-3-(fluoromethyl)-n-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CCCCCCCCCCC[C@@H](O)CC(O)=O	FTT	3-hydroxy-tetradecanoic acid
Nc1ncnc2n(cc(F)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	FTU	5-fluorotubercidin
C[C@@H](Oc1ccc(Cl)cc1Cl)C(O)=O	FTV	(2r)-2-(2,4-dichlorophenoxy)propanoic acid
COc1ccc(CN2CCc3n(CCNC(C)(C)CO)nc(C(=O)NCc4cccc5ccccc45)c3C2)c6ccccc16	FTW	5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-propan-2-yl)amino]ethyl]-~{n}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{h}-pyrazolo[4,3-c]pyridine-3-carboxamide
COc1cc2CCN(C=O)[C@@H](Cc3c[nH]c4c(Cl)cccc34)c2cc1OC	FTX	(1s)-1-[(7-chloranyl-1h-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-2-carbaldehyde
N[C@@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)C(O)=O	FTY	deoxy-difluoromethelene-phosphotyrosine
Fc1cccc(Cl)c1CNc2[nH]nc(n2)c3occc3	FTZ	n-(2-chloro-6-fluorobenzyl)-5-(furan-2-yl)-2h-1,2,4-triazol-3-amine
OC(=O)OCCc1occc1	FU0	2-(furan-2-yl)ethyl hydrogen carbonate
C1CCOC1	FU1	tetrahydrofuran
O=Cc1occc1	FU2	furfural
Nc1nc2CN(Cc2c(n1)c3c(Cl)cc(Cl)cc3OCCCC(F)(F)F)C(=O)NC4CCC4	FU3	2-amino-n-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydro-6h-pyrrolo[3,4-d]pyrimidine-6-carboxamide
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O	FU4	2,6-anhydro-1-deoxy-d-galactitol
Cc1cc(nc(N)n1)c2c(Cl)cccc2OCCCC(F)(F)F	FU5	4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine
C=CC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCC#C	FU6	3-(1h-indazol-3-yl)-5-(prop-2-enoylamino)-n-prop-2-ynyl-benzamide
CC(F)(F)CNC(=O)N1Cc2nc(N)nc(c2C1)c3c(Cl)cc(Cl)cc3OCCn4cccn4	FU7	2-amino-4-{2,4-dichloro-6-[2-(1h-pyrazol-1-yl)ethoxy]phenyl}-n-(2,2-difluoropropyl)-5,7-dihydro-6h-pyrrolo[3,4-d]pyrimidine-6-carboxamide
O=C1[Fe](SCCS[Fe]1(C#N)C#[O+])(C#N)C#[O+]	FU8	dicarbonyl[bis(cyanide-kappac)]-mu-(ethanethiolatato-1kappas:2kappas)-mu-(ox omethylidene)diiron(2+)
OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C(F)(F)F)c4nc(NC5CC5)ncc24	FU9	3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amino}pyrimido[4,5-c]quinoline-8-carboxylic acid
C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O	FUA	fusidic acid
OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O	FUB	beta-l-arabinofuranose
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	FUC	alpha-l-fucopyranose
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO	FUD	d-fructose
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@H](CN1)CN5Cc6ccccc6C5=O	FUE	2-[[(2~{r},5~{r})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{h}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{h}-isoindol-1-one
C[C@@H]1O[C@H](O)[C@@H](F)[C@H](O)[C@@H]1O	FUF	2-deoxy-2-fluoro-beta-l-fucopyranose
CO[C@@H]1[C@@H](CC[C@@](C)(O)[C@H]1[C@@]2(C)O[C@@H]2CC=C(C)C)OC(=O)\C=C\C=C\C=C\C=C\C(O)=O	FUG	fumagillin
C[C@@H](O)CC(=O)N[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@@H]1O	FUH	[[(2~{r},3~{s},5~{r})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{r},4~{s},5~{r},6~{r})-6-methyl-3,5-bis(oxidanyl)-4-[[(3~{r})-3-oxidanylbutanoyl]amino]oxan-2-yl] hydrogen phosphate
CC(C)C1=C(NC(=O)Nc2ccc(Cl)cc2)C(=O)N(N1C)c3ccccc3	FUI	n-(4-chlorophenyl)-n'-[1-methyl-3-oxo-2-phenyl-5-(propan-2-yl)-2,3-dihydro-1h-pyrazol-4-yl]urea
COc1ccc2C(=CC(=O)Oc2c1)C[P](O)(O)=O	FUJ	[(7-methoxy-2-oxo-2h-1-benzopyran-4-yl)methyl]phosphonic acid
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)[C@@H](O)c4ccc(F)cc4)[C@H](CN1)CN5[C@H](C)COC[C@H]5C	FUK	2-[(2~{r},5~{r})-2-[[(3~{r},5~{r})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{s})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{h}-pyrrolo[3,2-b]pyridin-1-yl]ethanone
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	FUL	beta-l-fucopyranose
OC(=O)\C=C\C(O)=O	FUM	fumaric acid
N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl	FUN	5-(aminosulfonyl)-4-chloro-2-[(2-furylmethyl)amino]benzoic acid
O=C(Cc1ccc(cn1)c2ccc(OCCN3CCN(CC3)C(=O)CC4CC4)cc2)NCc5ccccc5	FUO	2-[5-[4-[2-[4-(2-cyclopropylethanoyl)piperazin-1-yl]ethoxy]phenyl]pyridin-2-yl]-n-(phenylmethyl)ethanamide
O[P](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H](C[C@@H]1F)N2C=CC(=O)NC2=O	FUP	2',3'-dideoxy-3'-fluoro-urididine-5'-diphosphate
O[Mo]1(O)(O)(O)O[Mo](O)(O)(O)(O)O[Mo](O)(O)(O)(O)O[Mo](O)(O)(O)(O)O[Mo](O)(O)(O)(O)O1	FUQ	mo5 cluster
[O-][N+](=O)c1oc(cc1)\C=N\N2C=COC2=O	FUR	furazolidone
N[S](N)(=O)=O	FUS	sulfuric diamide
OC(=O)COc1cccc(CNC(=O)Nc2oc(nn2)c3occc3)c1	FUU	2-(3-((3-(5-(furan-2-yl)-1,3,4-oxadiazol-2-yl)ureido)methyl)phenoxy)acetic acid
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)N2CCN(CC2)C3=N[C@@H]4CC=CC[C@H]4Oc5ccc(Cl)cc35	FUV	(5ar,9ar)-2-chloro-11-(4-beta-d-glucopyranuronosylpiperazin-1-yl)-5a,6,9,9a-tetrahydrodibenzo[b,f][1,4]oxazepine
CC\C(=C/C=C1/C[C@@H](O)C[C@H](O)C1=C)c2cccc(CCC#CCC(C)(C)O)c2	FUW	(1~{r},3~{s},5~{z})-4-methylidene-5-[(~{e})-3-[3-(6-methyl-6-oxidanyl-hept-3-ynyl)phenyl]pent-2-enylidene]cyclohexane-1,3-diol
OCc1oc(C=O)cc1	FUX	5-hydroxymethyl-furfural
C[C@@H]1O[C@H](N=[N+]=N)[C@@H](O)[C@H](O)[C@@H]1O	FUY	beta-l-fucosyl-azide
OC(=O)c1ccccc1NCc2occc2	FUZ	2-[(furan-2-ylmethyl)amino]benzoic acid
CC(C)CNC[C@@H](O)[C@@H](N)Cc1ccccc1	FV0	(2r,3s)-3-amino-1-[(2-methylpropyl)amino]-4-phenylbutan-2-ol
C[C@@H]1O[C@@H]1[P](O)(=O)O[V](O)(O)=O	FV1	dihydroxy{[(2r,3s)-3-methyloxiran-2-yl]phosphonato-kappao}oxovanadium
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[Mo]O[Mo]23O[Mo]O[Mo]45O[Mo](O[Mo](O[Mo]1O2)O3)O[Mo](O4)O5	FV2	mo8 cluster
CC(C)=CCCC(/C)=C/CCC(/C)=C/COC[C@@H](O)CO	FV3	(2s)-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2-diol
Cc1cc(Cn2c3cc(Cl)ccc3nc2N4CCNCC4)cc(C)c1F	FV4	6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1h-benzimidazole
CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)[S](C)(=O)=O)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	FV5	(1r,2s)-1-hydroxy-2-{[n-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-l-leucyl]amino}-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Cc1cc(Cn2c3cc(Cl)cc(c4ccccc4Cl)c3nc2N5CCNCC5)cc(C)c1F	FV7	6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1h-benzimidazole
C[C@H]1OC(=N[C@@H]1C(=O)N(O)CCc2c[nH]cn2)c3cccc(O)c3O	FV8	(4~{s},5~{r})-2-[2,3-bis(oxidanyl)phenyl]-~{n}-[2-(1~{h}-imidazol-4-yl)ethyl]-5-methyl-~{n}-oxidanyl-4,5-dihydro-1,3-oxazole-4-carboxamide
O[P](O)(=O)C(Nc1nc(nc2sccc12)c3cccc(NC(=O)c4ccc(F)cc4)c3)[P](O)(O)=O	FV9	{[(2-{3-[(4-fluorobenzene-1-carbonyl)amino]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)
CC(C)[C@H](NC=O)C(O)=O	FVA	n-formyl-l-valine
CCC(=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)/c2cccc(CCCCCC(O)(C(F)(F)F)C(F)(F)F)c2	FVB	(1r,3s,5z)-4-methylidene-5-[(e)-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol
CN(C)C(=O)c1cncc(c1)c2cnc3[nH]cc(c4ccc(B(O)O)c(C)c4)c3c2	FVC	[4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1h-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]boronic acid
Cc1cc(Cn2c3cc(Cl)cc(C4=CCNCC4)c3nc2N5CCNCC5)cc(C)c1F	FVD	6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-1h-benzimidazole
CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)[S](C)(=O)=O)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	FVE	(1s,2s)-1-hydroxy-2-{[n-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-l-leucyl]amino}-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)[P@](O)(=O)O[C@@H](Cc3ccccc3)C(O)=O	FVF	o-((((n-phenyl-methoxy-carbonyl)-phenyl alanyl-carbonyl)amino)-isobutyl)hydroxy phosphinyl)-3-phenylacetic acid
Cc1cc(Cn2c3cc(Cl)cc(N4CCC[C@H]4CN)c3nc2N5CCNCC5)cc(C)c1F	FVG	1-[(2s)-1-{6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1h-benzimidazol-4-yl}pyrrolidin-2-yl]methanamine
NC(=O)[C@@H]1CCCN(C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	FVH	[[(2~{r},3~{s},4~{r},5~{r})-5-[(3~{r})-3-aminocarbonylpiperidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{r},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
Cc1[nH]nc(C)c1c2cc(Cl)cc3n(Cc4cc(C)c(F)c(C)c4)c(nc23)N5CCNCC5	FVJ	6-chloro-4-(3,5-dimethyl-1h-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1h-benzimidazole
O[C@@H](CNCCNC(=O)N1CCOCC1)COc2ccc(O)cc2	FVK	~{n}-[2-[[(2~{s})-2-oxidanyl-3-(4-oxidanylphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide
Cc1[nH]nc(C)c1c2cc(Cl)cc3n(Cc4cc(C)c(F)c(C)c4)c(nc23)N5CC6(CNC6)C5	FVM	6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1h-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-1h-benzimidazole
COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1	FVN	~{n}-[5-[(1~{s})-2-[[(2~{s})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide
Cc1cc(cc(C)c1O)C(=O)NC[C@@H](O)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(=O)Cn3cc(nn3)C4CCCCC4)(OC[C@H]5O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](OCCN)O[C@@H]6CO)[C@H](O)[C@@H](O)[C@H]5O)C(O)=O	FVP	2-aminoethyl 5-{[(4-cyclohexyl-1h-1,2,3-triazol-1-yl)acetyl]amino}-3,5,9-trideoxy-9-[(4-hydroxy-3,5-dimethylbenzene-1-carbonyl)amino]-d-glycero-alpha-d-galacto-non-2-ulopyranonosyl-(2->6)-beta-d-galactopyranosyl-(1->4)-beta-d-glucopyranoside
OC[C@H]1O[C@H](OCC#Cc2cccnc2)[C@@H](O)[C@@H](O)[C@@H]1O	FVQ	3-(pyridin-3-yl)prop-2-yn-1-yl alpha-d-mannopyranoside
CN1C[C@@H](C[C@@H](C1)c2ccc(OCc3ccccc3)cc2)NC4=Nc5cc[nH]c5C(=O)N4C	FVR	3-methyl-2-[[(3r,5r)-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-5h-pyrrolo[3,2-d]pyrimidin-4-one
C[C@]12CC[C@H]3[C@@H]([C@H](CCCCCCCCC[S@@](=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34)[C@@H]1CC[C@@H]2O	FVS	(7beta,9beta,13alpha,17beta)-7-{9-[(r)-(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol
NCC(=O)CCC(O)=O	FVT	5-azanyl-4-oxidanylidene-pentanoic acid
Fc1ccc(CN2c3ccccc3N4CCCN=C24)cc1	FVV	10-[(4-fluorophenyl)methyl]-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole
CN(C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)c1ccc(F)nc1	FVW	(2~{s})-2-[[(2~{s})-6-[(6-fluoranylpyridin-3-yl)-methyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
COCCCC\C(=N/OCCN)c1ccc(cc1)C(F)(F)F	FVX	fluvoxamine
Cc1cc2nc(N)n(Cc3ccc(F)c(Cl)c3)c2cc1C	FVY	1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-1h-benzimidazol-2-amine
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)cc1)C(O)=O)C(O)=O	FVZ	(2~{s})-2-[[(2~{s})-6-[(4-fluorophenyl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O)C3=C(C[C@H](O)[C@]3(C)\C=C1\2)[C@H](C)COC(C)=O	FW1	fusicoccin a aglycone
OC[C@H](O)[C@H](O)CC(=O)C(O)=O	FW2	l-2-keto-3deoxy-gluconate
Clc1cc(CNCCC2CCN(CC2)[S](=O)(=O)c3ccc4ncsc4c3)ccc1c5ccccc5	FW3	2-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-~{n}-[(3-chloranyl-4-phenyl-phenyl)methyl]ethanamine
Cc1cc2nc(N3CCNCC3)n(Cc4ccc(F)c(Cl)c4)c2cc1C	FW4	1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-(piperazin-1-yl)-1h-benzimidazole
COC[C@@H](O)CO	FW5	(2~{s})-3-methoxypropane-1,2-diol
CCc1cccc(O[P](O)(O)=O)c1	FW6	(3-ethylphenyl) dihydrogen phosphate
Fc1ccc(Cn2c3cc(Cl)ccc3nc2N4CCNCC4)cc1Cl	FW7	6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-(piperazin-1-yl)-1h-benzimidazole
O=C(Nc1cc(ccn1)c2cn(CCNc3c4CCCCc4nc5ccccc35)nn2)Nc6cccc7C(=O)N8CCCC[C@H]8c67	FW8	1-[(10~{b}~{s})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{h}-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pyridin-2-yl]urea
COc1cccc(c1)c2cc(NCc3ccc4OCOc4c3)nc(N)n2	FW9	n4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
CN1CCN(CC1)c2cc(Cl)cc3n(Cc4cc(C)c(F)c(C)c4)c(nc23)N5CC6(CNC6)C5	FWA	6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1h-benzimidazole
C[C@H](N)Cc1cc(O)cc(c1)C(F)(F)F	FWB	3-[(2~{s})-2-azanylpropyl]-5-(trifluoromethyl)phenol
CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)n3cnc4c(N)ncnc34	FWC	n-methylanthraniloyl-coa
N[C@@H](CN1C=C(F)C(=O)NC1=O)C(O)=O	FWD	2-amino-3-(5-fluoro-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-propionic acid
COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(cc3)N4C(=C[C@H](NC(=O)c5ccc(NC(=O)C(/C)=C/c6ccc(O)cc6)cc5)C4=O)N)c(OC)c2O)C(O)=O	FWE	4-[[4-[[4-[(3~{s})-5-azanyl-3-[[4-[[(~{e})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2-oxidanylidene-3~{h}-pyrrol-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid
CC(C)[S](=O)(=O)NC[C@H](C)c1ccc(cc1)c2ccc(cc2)[C@@H](C)CN[S](=O)(=O)C(C)C	FWF	n,n'-[biphenyl-4,4'-diyldi(2r)propane-2,1-diyl]dipropane-2-sulfonamide
O=C(C1CCCCCC1)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34	FWG	cycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
Cn1c2ccccc2c3cc(ccc13)C(=C)c4cc(C)nc5ccccc45	FWH	9-methyl-3-[1-(2-methylquinolin-4-yl)ethenyl]carbazole
CC(C)C[C@H](NC(=O)OCC1CN(C1)C(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]2C=CNC2=O)[C@H](O)[S](O)(=O)=O	FWI	(1r,2s)-2-{[n-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3r)-2-oxo-2,3-dihydro-1h-pyrrol-3-yl]propane-1-sulfonic acid
Fc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)cc1	FWJ	2-(4-fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
CC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	FWK	(2~{r},3~{r},4~{s},5~{r})-2-(6-aminopurin-9-yl)-5-ethyl-oxolane-3,4-diol
NCc1[nH]c(I)c(CCC(O)=O)c1CC(O)=O	FWL	3-[5-(aminomethyl)-4-(carboxymethyl)-2-iodo-1h-pyrrol-3-yl]propanoic acid
O=C(CC1CCCCC1)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34	FWM	2-cyclohexyl-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
CCOCCOCCOCCO	FWN	2-[2-(2-ethoxyethoxy)ethoxy]ethanol
CC(C)C[C@H](NC(=O)C[C@H](N)C(O)=O)C(O)=O	FWO	(2s)-2-[[(3s)-3-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic acid
COc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)c(OC)c1	FWP	2-(2,4-dimethoxyphenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc1cc(c2)[S]([O-])(=O)=O)c7O)[S]([O-])(=O)=O)c6O)[S]([O-])(=O)=O)c5O)[S]([O-])(=O)=O)c4O)[S]([O-])(=O)=O)c3O)[S]([O-])(=O)=O	FWQ	p-sulfonatocalix[6]arene
CCc1c([nH]c(C)c1C(C)=O)c2csc(CCCN)n2	FWR	1-[5-[2-(3-azanylpropyl)-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1~{h}-pyrrol-3-yl]ethanone
C[C@H]1CN(CCN1C(=O)Nc2ccc3OCOc3c2)[S](=O)(=O)c4cccc5cnccc45	FWS	(2s)-n-(2h-1,3-benzodioxol-5-yl)-4-[(isoquinolin-5-yl)sulfonyl]-2-methylpiperazine-1-carboxamide
Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc8cc(cc(Cc9cc(cc(Cc1cc(c2)[S]([O-])(=O)=O)c9O)[S]([O-])(=O)=O)c8O)[S]([O-])(=O)=O)c7O)[S]([O-])(=O)=O)c6O)[S]([O-])(=O)=O)c5O)[S]([O-])(=O)=O)c4O)[S]([O-])(=O)=O)c3O)[S]([O-])(=O)=O	FWT	p-sulfonatocalix[8]arene
Clc1cc(CNCCCCCN[S](=O)(=O)c2cccc3cnccc23)ccc1c4ccccc4	FWU	~{n}-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]isoquinoline-5-sulfonamide
Clc1cccc(NC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)c1Cl	FWV	n-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide
COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(cc3)N4C(=O)C[C@H](NC(=O)c5ccc(NC(=O)C(/C)=C/c6ccc(O)cc6)cc5)C4=O)c(OC)c2O)C(O)=O	FWW	4-[[4-[[4-[(3~{s})-3-[[4-[[(~{e})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid
CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc3ccc(cc3)C(C)C	FWX	2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-dihydro-5h-pyrido[4,3-d]pyrimidine-4-carboxamide
[O-][N+](=O)c1cccc(c1)C(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34	FWY	[4-(isoquinoline-5-sulfonyl)piperazin-1-yl](3-nitrophenyl)methanone
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCc5ccc(CN6CCN(CC6)c7cc(nnc7N)c8ccccc8O)cc5)c2	FWZ	(2~{s},4~{r})-~{n}-[[2-[2-[4-[[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{s})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)C[C@H](C)C(O)=O)[C@@]3(C)[C@@H](O)C[C@@H]2[C@@]4(C)CC[C@@H](O)C[C@@H]14	FX0	(2s,4r)-4-[(3r,5s,6r,7r,8r,9s,10s,12s,13r,14s,17r)-6-ethyl-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-methyl-pentanoic acid
OC[C@H]1O[C@](O)(CO)[C@@H](O)C1=O	FX1	beta-d-threo-hexo-2,4-diulo-2,5-furanose
COc1ccc2C(=O)[C@@H](C)C(=Nc2c1)c3cnn(Cc4ccc(OC(F)(F)F)cc4)c3	FX2	7-methoxy-3-methyl-2-[1-[[4-(trifluoromethyloxy)phenyl]methyl]pyrazol-4-yl]-3~{h}-quinolin-4-one
COc1cc(/C=C/C(=O)OC[C@@H]2O[C@@H](O)[C@@H](O)[C@H]2O)ccc1O	FX3	5-o-[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-alpha-l-ribofuranose
COc1ccc(cc1OCC(O)=O)\C=C2/SC(=O)N(CC(O)=O)C2=O	FX4	[(5z)-5-{[3-(carboxymethoxy)-4-methoxyphenyl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
Nc1nnc(cc1N2CC[NH2+]CC2)c3ccccc3O	FX5	2-(6-azanyl-5-piperazin-4-ium-1-yl-pyridazin-3-yl)phenol
CC[C@H](Sc1[nH]c2ncnc(N)c2n1)C(O)=O	FX6	(2s)-2-[(6-azanyl-9h-purin-8-yl)sulfanyl]butanoic acid
CCCCCCCC(=O)Oc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[N+]([O-])=O	FX7	2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl octanoate
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCOCCOCCN5CCN(CC5)c6cc(nnc6N)c7ccccc7O)c2	FX8	(2~{s},4~{r})-~{n}-[[2-[2-[2-[2-[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{s})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
N[C@@H](Cc1cccc(c1)C(F)(F)F)C(O)=O	FX9	(2s)-2-azanyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
Clc1ccc(N[S](=O)(=O)c2ccccc2NC(=O)c3ccc(cc3)N4C=CC=CC4=O)nc1	FXA	n-(2-(((5-chloro-2-pyridinyl)amino)sulfonyl)phenyl)-4-(2-oxo-1(2h)-pyridinyl)benzamide
CC(C)n1c2CCCC(=O)c2c3C(=O)c4cccc(OCC=C)c4c13	FXB	5-propan-2-yl-4-prop-2-enoxy-7,8-dihydro-6~{h}-indeno[1,2-b]indole-9,10-dione
N[C@H](Cc1cccc(c1)C(F)(F)F)C(O)=O	FXC	(2r)-2-azanyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3	FXD	2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl benzoate
COc1ccccc1NC(=O)Nc2nn(C)c3cccc(OC)c23	FXE	1-(4-methoxy-1-methyl-indazol-3-yl)-3-(2-methoxyphenyl)urea
N[C@H](Cc1cccc(Br)c1)C(O)=O	FXF	(2r)-2-azanyl-3-(3-bromophenyl)propanoic acid
CCCCNC(=O)c1cccc(NC(=O)CCCCCNc2ncnc3[nH]cnc23)c1	FXG	n-butyl-3-{[6-(9h-purin-6-ylamino)hexanoyl]amino}benzamide
CN(C)Cc1c(O)ccc2ccccc12	FXH	1-[(dimethylamino)methyl]naphthalen-2-ol
CCCCN(C(=O)Nc1ccc(Cl)cc1)C2(CC2)C(=O)Nc3ccc(cc3F)c4ccccc4[S](C)(=O)=O	FXI	1-(butyl{[(4-chlorophenyl)amino]carbonyl}amino)-n-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]cyclopropanecarboxamide
COc1ccc(cc1)C(=O)Oc2c(Br)cc(Br)cc2CNC(=O)c3ccccc3[N+]([O-])=O	FXJ	2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-methoxybenzoate
OCc1c[nH]c2ccccc12	FXK	1~{h}-indol-3-ylmethanol
N[C@H](Cc1cccc(Cl)c1)C(O)=O	FXL	(2r)-2-azanyl-3-(3-chlorophenyl)propanoic acid
CC\C=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(COC(N)=O)CS1)C(=O)OCOC(=O)C(C)(C)C)c2csc(N)n2	FXM	2,2-dimethylpropanoyloxymethyl (2r)-5-(aminocarbonyloxymethyl)-2-[(1r)-1-[[(z)-2-(2-azanyl-1,3-thiazol-4-yl)pent-2-enoyl]amino]-2-oxidanylidene-ethyl]-3,6-dihydro-2h-1,3-thiazine-4-carboxylate
Fc1ccc2[nH]c(cc2c1)C(=O)NCCS	FXN	5-fluoro-1h-indole-2-carboxylic acid-(2-mercapto-ethyl)-amide
NC(=N)NCCCCNC(N)=N	FXQ	1-(4-carbamimidamidobutyl)guanidine
CC1=CC=CN2C(=O)c3cc(c(N)nc3N=C12)C(=O)NCc4cccnc4	FXR	6-azanyl-11-methyl-2-oxidanylidene-n-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.0^3,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide
[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3[N+]([O-])=O	FXS	2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-nitrobenzoate
NC(=N)NCCCCCNC(N)=N	FXT	1-(5-carbamimidamidopentyl)guanidine
C[S](=O)(=O)CC[C@@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1	FXU	(2r)-2-azanyl-4-methylsulfonyl-n-[3-(trifluoromethyloxy)phenyl]butanamide
COC(=O)[C@H](Cc1cccc(c1)C(N)=[NH2+])[C@@H](C)NC(=O)c2ccc(cc2)c3cc[n+]([O-])cc3	FXV	methyl-3-(4'-n-oxopyridylphenoyl)-3-methyl-2-(m-amidinobenzyl)-propionate
O=[S]1(=O)NCN(C2CC2)c3cc(CCc4ccc5c(c4)N(CN[S]5(=O)=O)C6CC6)ccc13	FXW	6,6'-(ethane-1,2-diyl)bis(4-cyclopropyl-3,4-dihydro-2h-1,2,4-benzothiadiazine 1,1-dioxide)
N[C@H](CC(O)=O)C(=O)Nc1cccc(OC(F)(F)F)c1	FXX	(3r)-3-azanyl-4-oxidanylidene-4-[[3-(trifluoromethyloxy)phenyl]amino]butanoic acid
CCCCCC[C@@H](C)NC=O	FXY	1-methylheptylformamide
CNC(=O)C[C@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O	FY0	(2s)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoic acid
COCOc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[N+]([O-])=O	FY1	n-{[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl}-2-nitrobenzamide
N[C@@H](Cc1ccc(O)c(F)c1F)C(O)=O	FY2	2,3-difluoro-l-tyrosine
N[C@@H](Cc1cc(F)c(O)c(F)c1F)C(O)=O	FY3	2,3,5-trifluoro-l-tyrosine
[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccc(Cl)cc3	FY4	2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-chlorobenzoate
C[C@]12CC[C@@H]3[C@H](CCc4cc(O[S](O)(=O)=O)ccc34)[C@@H]1CCC2=O	FY5	estrone 3-sulfate
C[C@H](O)c1nccn1CCCc2ccc(Cl)cc2	FY6	(1s)-1-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]ethanol
[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3C#N	FY7	2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-cyanobenzoate
Oc1ccc(Cl)cc1NC(=O)C2CCNCC2	FY8	n-(5-chloranyl-2-oxidanyl-phenyl)piperidine-4-carboxamide
C[S](=O)(=O)C[C@H](O)[C@@H](N)C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(CO)cc3	FY9	(2r,3r)-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one
N[C@H](CO[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)Cc4ccccc4	FYA	adenosine-5'-[phenylalaninol-phosphate]
OC1(CCC(F)(F)CC1)CNC(=O)C2=CC(=O)c3cc(F)ccc3O2	FYB	~{n}-[[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]methyl]-6-fluoranyl-4-oxidanylidene-chromene-2-carboxamide
CC(=C\c1ccccc1F)/C(=O)NCc2ccc3NC(=O)Nc3c2	FYC	3-(2-fluorophenyl)-2-methyl-n-((2-oxo-2,3-dihydro-1h-benzo[d]imidazol-5-yl)methyl)acrylamide
COc1ccccc1C(=O)Oc2c(Br)cc(Br)cc2CNC(=O)c3ccccc3[N+]([O-])=O	FYD	2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-methoxybenzoate
OC1(CCCCC1)CNC(=O)C2=CC(=O)c3cc(F)ccc3O2	FYE	6-fluoranyl-~{n}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide
C[C@H](O)c1nccn1Cc2cc(on2)c3ccccc3	FYF	(1s)-1-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethanol
NC(=O)[C@@H]1CC[C@@H]2C[N@]1C(=O)N2O[S](O)(=O)=O	FYG	(2s,5r)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
FC(F)(F)Oc1ccc(NC(=O)c2cccc(CN3CCOCC3)c2)cc1	FYH	3-(morpholin-4-ylmethyl)-~{n}-[4-(trifluoromethyloxy)phenyl]benzamide
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)NC)Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O	FYI	n-{(2s)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-l-isoleucyl-l-aspartamide
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Sc2ccccc2	FYJ	phenyl 1-thio-beta-d-glucopyranosiduronic acid
OC(=O)CCN1C(=O)Oc2cc(OC3CC3)c(Cl)cc12	FYK	3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
C[C@H](O)c1nccn1Cc2cc(on2)C#Cc3ccc(OCC(N)(CO)CO)cc3	FYL	2-azanyl-2-[[4-[2-[3-[[2-[(1s)-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol
COc1ccc(CNC(=O)c2cc3OCOc3cc2CN(C)Cc4cccc(OC)c4C(O)=O)cc1	FYM	2-methoxy-6-[[[6-[(4-methoxyphenyl)methylcarbamoyl]-1,3-benzodioxol-5-yl]methyl-methyl-amino]methyl]benzoic acid
CC(C)(CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC=O	FYN	s-{(9r,13s,15r)-17-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} thioformate 
O=C1CC(=CC(=O)N1)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N	FYO	4-[5-(2,6-dioxo-1,2,3,6-tetrahydropyridin-4-yl)-1h-1,2,4-triazol-3-yl]-6-oxo-1,6-dihydropyridine-2-carbonitrile
CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23	FYP	ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CNC(=O)C[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O	FYQ	n~2~-{(2r)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-l-glutaminyl-l-aspartamide
OC(=O)c1ccc(cc1O)c2ccccc2	FYR	2-oxidanyl-4-phenyl-benzoic acid
CC[C@H](C(c1ccc(O)cc1)c2ccc(O)cc2)c3ccc(O)cc3	FYS	4,4',4''-[(2r)-butane-1,1,2-triyl]triphenol
O=CC1=CNC(=O)NC1=O	FYU	2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
c1cnn2c(c1)ncc2c3ccncc3	FYV	3-(pyridin-4-yl)imidazo[1,2-b]pyridazine
O[C@@H]1CCN(C1)c2ncc(cc2c3cncnc3)C(=O)Nc4ccc(OC(F)(F)F)cc4	FYW	6-[(3~{r})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{n}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide
N#Cc1cc(ccn1)c2n[nH]c(n2)c3ccncc3	FYX	4-(5-pyridin-4-yl-1h-1,2,4-triazol-3-yl)pyridine-2-carbonitrile
NCCOB(c1ccccc1)c2ccc(Br)cc2	FYY	2-aminoethyl (4-bromophenyl)phenylborinate
OC[C@H]1O[C@H](OCC#Cc2ccc(cc2)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O	FYZ	(2r,3s,4s,5s,6s)-2-(hydroxymethyl)-6-[3-(4-phenylphenyl)prop-2-ynoxy]oxane-3,4,5-triol
NCC(=O)Nc1cccc(OC(F)(F)F)c1	FZ0	2-azanyl-n-[3-(trifluoromethyloxy)phenyl]ethanamide
COc1ccc(cc1)N2CCN(CC2)c3nc(nc4ccccc34)c5ccccn5	FZ1	4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(pyridin-2-yl)quinazoline
Clc1ccc(CCCn2ccnc2)cc1	FZ3	1-[3-(4-chlorophenyl)propyl]imidazole
NCCOB(c1ccccc1)c2ccccc2	FZ4	2-aminoethyl diphenylborinate
COc1cc(CCc2c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(C)=O)ccc1O	FZ5	scorzodihydrostilbene a
N[C@H](CO)C(=O)Nc1cccc(OC(F)(F)F)c1	FZ6	(2r)-2-azanyl-3-oxidanyl-n-[3-(trifluoromethyloxy)phenyl]propanamide
C1CN(CCC1c2[nH]c3ccccc3n2)c4ncnc5[nH]ncc45	FZ8	4-[4-(1h-benzimidazol-2-yl)piperidin-1-yl]-1h-pyrazolo[3,4-d]pyrimidine
C1CC(=CCN1c2ncnc3[nH]ncc23)c4c[nH]c5ccccc45	FZ9	4-[4-(1h-indol-3-yl)-3,6-dihydropyridin-1(2h)-yl]-1h-pyrazolo[3,4-d]pyrimidine
COc1cccc2[nH]c3[C@H]4N(C)c5cccc(OC)c5C(=O)N4CCc3c12	FZA	(13bs)-4,9-dimethoxy-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7h)-one
CN1[C@@H]2CC[C@H]1C[C@@H](C2)Nc3nccc4C=C(C)C(=O)Nc34	FZB	3-methyl-8-((8-methyl-8-azabicyclooctan-3-yl)amino)-1,7-naphthyridin-2(1h)-one
Cc1ccnc(Oc2ccc(c(Cl)c2)c3cc4[nH]nc(C)c4c(O[C@H]5CCC[C@@H](N)C5)c3)n1	FZC	(1~{r},3~{s})-3-[[6-[2-chloranyl-4-(4-methylpyrimidin-2-yl)oxy-phenyl]-3-methyl-1~{h}-indazol-4-yl]oxy]cyclohexan-1-amine
Cc1cncc(c1)c2cnc(N[C@@H]3C[C@H]4CC[C@H](N4)[C@H]3CCC5CCC(F)(F)CC5)c6NC(=O)C(=Cc26)C	FZE	8-(((1r,2r,3r,5s)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1h)-one
COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)C(=O)N5CCOCC5	FZF	4-(cyclohexylamino)-2-[(2-methoxy-4-morpholin-4-ylcarbonyl-phenyl)amino]-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Cc1cncc(c1)c2ccc(N[C@@H]3C[C@H]4CC[C@H](N4)[C@H]3CCC5CC[S](=O)(=O)CC5)c6NC(=O)C(=Cc26)C	FZH	8-[[(1~{s},2~{r},3~{r},5~{r})-2-[2-[1,1-bis(oxidanylidene)thian-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1~{h}-quinolin-2-one
CC(C)C[C@H](NC(=O)OCC1CN(C1)C(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]2C=CNC2=O)[C@@H](O)[S](O)(=O)=O	FZI	(1s,2s)-2-{[n-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3r)-2-oxo-2,3-dihydro-1h-pyrrol-3-yl]propane-1-sulfonic acid
CC1(C)NC(=O)C2=CC=C(Nc3ccncn3)C(=O)N12	FZJ	3,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione
N[C@@H](CO)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O	FZK	5'-o-(n-(l-seryl)-sulfamoyl)uridine
COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)N5CCCC5=O	FZL	4-(cyclohexylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
C1Cn2cc(nc2C1)c3ccccc3	FZM	2-phenyl-6,7-dihydro-5h-pyrrolo[1,2-a]imidazole
CC(S[C@H]1O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]1O)=NCCCC[C@H](N)C(O)=O	FZN	(2s)-2-amino-6-{[(1z)-1-{[(2r,3r,4s,5r)-5-({[(r)-{[(r)-{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]sulfanyl}ethylidene]amino}hexanoic acid
COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCOCC4)n2)N5CCCC5=O	FZO	2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(oxan-4-ylamino)-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CCC(=O)Nc1cccc(c1)N(C(=O)OCc2ccc(F)cc2)c3ccnc(Nc4ccn(C)n4)n3	FZP	(4-fluorophenyl)methyl {2-[(1-methyl-1h-pyrazol-3-yl)amino]pyrimidin-4-yl}[3-(propanoylamino)phenyl]carbamate
N[C@@H](CO)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N	FZQ	5'-o-(n-(l-seryl)-sulfamoyl)cytidine
Cn1cc(Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)cn1	FZR	4-(cyclohexylamino)-2-[(1-methylpyrazol-4-yl)amino]-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CO\N=C(/C(=O)N[C@@H](CO)[C@H]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2	FZS	(2r)-2-[(1s)-1-{[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-hydroxyethyl]-5-methylidene-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
CN1C(=O)C=CN([C@@H]2O[C@H](CO[S](=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]2O)C1=O	FZT	5'-o-(n-(l-seryl)-sulfamoyl)n3-methyluridine
OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O	FZU	(2r,3r,4r,5s)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3	FZV	tert-butyl [(2s)-1-{[(2r)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
Cc1ccc(cc1Nc2nc(nc(n2)c3cccnc3)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F	FZW	3-[(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{n}-[3-(trifluoromethyl)phenyl]benzamide
OC(=O)c1nccn1Cc2ccccc2	FZX	1-(phenylmethyl)imidazole-2-carboxylic acid
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N=C4CC(C)(C)c(c1C)c24)C(=O)NC(=N3)O	FZZ	1-deoxy-5-o-phosphono-1-[(10ar)-2,2,3,4-tetramethyl-8,10-dioxo-1,2,8,9,10,10a-hexahydro-6h-indeno[1,7-ef]pyrimido[4,5-b][1,4]diazepin-6-yl]-d-ribitol
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	G	guanosine-5'-monophosphate
CCCCOc1ccc(CSC(N)=N)cc1Cl	G00	4-butoxy-3-chlorobenzyl imidothiocarbamate
C[P@](O)(=O)N[C@H](CCC(O)=O)C(O)=O	G01	n-[(r)-hydroxy(methyl)phosphoryl]-d-glutamic acid
Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cnccn5	G02	4-methyl-3-[(1-methyl-6-pyrazin-2-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{n}-[3-(trifluoromethyl)phenyl]benzamide
COC(=O)[C@H](CCSC)NCc1c(O)c(C)ncc1CO[P](O)(O)=O	G03	methyl (2s)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-methylsulfanyl-butanoate
CO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[C@H]12	G04	(3r,3as,4r,6ar)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3C[C@H]4OCCO[C@H]4C3	G05	(4ar,6r,7as)-hexahydro-4ah-cyclopenta[b][1,4]dioxin-6-yl [(1s,2r)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate
COC(=O)[C@H](CCSC)N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O	G06	methyl (2s)-2-[(e)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-methylsulfanyl-butanoate
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)C(O)=O	G07	4-{[(2r,3s)-3-({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](2-methylpropyl)sulfamoyl}benzoic acid
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)C(N)=O	G08	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-4-{[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CN1C[C@@H](C[C@@H](C1)c2ccc(OCc3ccccc3)cc2)NC4=Nc5cc[nH]c5C(=O)N4CC=C	G09	2-[[(3~{r},5~{r})-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-3-prop-2-enyl-5~{h}-pyrrolo[3,2-d]pyrimidin-4-one
NC(=[NH2+])NC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@@H](C[C@H](NC(N)=[NH2+])[C@@H]3O[C@H]4O[C@@H](CNC(N)=[NH2+])[C@H](O)[C@@H](O)[C@@H]4NC(N)=[NH2+])NC(N)=[NH2+])[C@@H](NC(N)=[NH2+])[C@H](O)[C@H]1O	G0B	(1s,2r,3s,4r,6s)-4,6-bis{[amino(iminio)methyl]amino}-2-{[3-o-(2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-l-glucopyranosyl)-beta-d-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-l-glucopyranoside
CSCCCN=Cc1c(O)c(C)ncc1CO[P](O)(O)=O	G0C	[6-methyl-4-[(e)-3-methylsulfanylpropyliminomethyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
CC(C)(C)OC(=O)N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3	G0D	tert-butyl [(2r)-1-{[(2r)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cncnc5	G0E	4-methyl-3-[(1-methyl-6-pyrimidin-5-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{n}-[3-(trifluoromethyl)phenyl]benzamide
CSCCCNCc1c(O)c(C)ncc1CO[P](O)(O)=O	G0F	[6-methyl-4-[(3-methylsulfanylpropylamino)methyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
O=[S](=O)(N(Cc1ccccc1)[C@H]2CNC[C@@H]2N(Cc3ccccc3)[S](=O)(=O)c4ccccc4)c5ccccc5	G0G	n,n'-(3s,4s)-pyrrolidine-3,4-diylbis(n-benzylbenzenesulfonamide)
Cc1ccc(cc1Nc2nc(nc3ccccc23)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F	G0H	4-methyl-3-[(2-pyridin-3-ylquinazolin-4-yl)amino]-~{n}-[3-(trifluoromethyl)phenyl]benzamide
CCc1c([nH]c(C)c1C(C)=O)c2csc(CN3CCNCC3)n2	G0I	1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1~{h}-pyrrol-3-yl]ethanone
CC(C)(C)OC(=O)N[C@H](CN[C@H](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3	G0J	nalpha-{(2s)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-n-[(pyridin-3-yl)methyl]-d-phenylalaninamide
Cc1ccc(cc1Nc2nc(nc3ncccc23)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F	G0K	4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-~{n}-[3-(trifluoromethyl)phenyl]benzamide
CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3	G0M	tert-butyl [(2s)-1-{[(2r)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
Cc1ccc(cc1Nc2nc(nc(n2)c3ccncc3)c4ccncc4)C(=O)Nc5cccc(c5)C(F)(F)F	G0N	3-[(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{n}-[3-(trifluoromethyl)phenyl]benzamide
C[C@H](CS)C(=O)Nc1cccc(c1)c2n[nH]nn2	G0O	(s)-n-(3-(2h-tetrazol-5-yl)phenyl)-3-mercapto-2-methylpropanamide
NCCCC[C@H](NC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)C(=O)N3CCCC3	G0P	n-[(2s)-6-amino-1-oxo-1-(pyrrolidin-1-yl)hexan-2-yl]-4-(beta-d-galactopyranosyloxy)benzamide
Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(Cl)c4)nc(nc12)c5cccnc5	G0Q	~{n}-(3-chlorophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
CC(=O)NCCCCNC(N)=N	G0R	n-(4-carbamimidamidobutyl)ethanamide
OC[C@H]1O[C@@H](SCCC(O)=O)[C@H](O)[C@@H](O)[C@H]1O	G0S	3-(beta-d-galactopyranosylthio)propanoic acid
COc1ccc(CNC(=O)c2ccccc2CN(C)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O)cc1	G0T	(2s)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
COc1cc(ccc1Nc2nc(NCC3CCCC3)c4c([nH]cc4C#N)n2)N5CCCC5=O	G0U	4-(cyclopentylmethylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CC(C)(C)OC(=O)N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3	G0V	tert-butyl [(2r)-1-{[(2r)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
CC[N+](CC)(CCCCCN1C(=CC(=O)N(CCCCC[N+](CC)(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3ccccc3[N+]([O-])=O	G0W	1,3-bis[5(diethyl-o-nitrobenzylammonium)pentyl]-6-methyluracil
OC1=C(C(=O)CCC1)C(=O)c2nc(Cl)c(Cl)c(NCc3ccc(Cl)cc3)c2Cl	G0X	3-oxidanyl-2-[3,5,6-tris(chloranyl)-4-[(4-chlorophenyl)methylamino]pyridin-2-yl]carbonyl-cyclohex-2-en-1-one
CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3	G0Y	tert-butyl [(2r)-1-{[(2s)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
CN1CN([C@@H]2O[C@H](CO[P](O)(=O)O[P@](S)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=NC6C5N=CN=C6N)n7cnc8c(N)ncnc78)[C@@H](O)[C@H]2O)C9=C1C(=O)NC(=N9)N	G0Z	[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-azanyl-4,5-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC(F)(F)[C@@H]23)[S](=O)(=O)c4ccc(N)cc4	G10	(3r,3as,6as)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
Cc1ccc(cc1c2ccc(cn2)C(=O)NCC3CC3)C(=O)NC4CC4	G11	6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-n-(cyclopropylmethyl)pyridine-3-carboxamide
CC1=C(Br)C(=O)Oc2c(Br)c(O)ccc12	G12	3,8-dibromo-7-hydroxy-4-methyl-2h-chromen-2-one
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@@H]12)C(C)(C)C	G13	n-[(3ar,6s,6as)-1-(n-methyl-l-alanyl-3-methyl-l-valyl)octahydrocyclopenta[b]pyrrol-6-yl]naphthalene-1-carboxamide
OC(=O)c1c[nH]c(n1)c2ccccc2	G14	2-phenyl-1h-imidazole-4-carboxylic acid
C[C@H](N1CC[C@H](N[S](=O)(=O)c2n[nH]c(n2)c3sc(Cl)cc3)C1=O)C(=O)N4CCOCC4	G15	5-(5-chloro-2-thienyl)-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1h-1,2,4-triazole-3-sulfonamide
O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H](O[P](O)([O-])=O)[C@@H]1O	G16	1,6-di-o-phosphono-alpha-d-glucopyranose
Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1c3ccc4nc(NC5CC5)ncc4c3	G17	n-{3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide
O=C1Nc2sccc2c3ccccc13	G18	4h-thieno[2,3-c]isoquinolin-5-one
C[C@@H]1C=C[C@@]23C[C@H](O)C(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)NC(=O)c4ccc(N)nn4	G19	(2s,3ar,4r,5s,6s,8r,9r,9ar,10r)-2,5-dihydroxy-4,6,9,10-tetramethyl-1-oxo-6-vinyldecahydro-3a,9-prop[1]enocyclopenta[8]annulen-8-yl [(6-aminopyridazin-3-yl)carbonyl]carbamate
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@@H](Cl)[P](O)(O)=O)O3	G1C	5'-o-[(r)-{[(s)-[(s)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine
CC(C)(C)OC(=O)N[C@H](CN[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3	G1D	nalpha-{(2s)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-n-[2-(pyridin-3-yl)ethyl]-d-phenylalaninamide
CC(=O)c1nc(NC(=O)[C@H]2CNCCN2)sc1c3cncc(N)c3	G1E	(2~{r})-~{n}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
CO[C@@H]1[C@H](O)[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]3cn(C)c4C(=O)NC(=Nc34)N)O[C@H]1n5cnc6C(=O)NC(=Nc56)N	G1G	7-methyl-guanosine-5'-triphosphate-5'-(2'-o-methyl)-guanosine
C[C@H]1CCC[C@@H](C)N1C2=NC(=O)c3cc(cc(c3O2)[N+]([O-])=O)C(F)(F)F	G1H	2-[(2~{s},6~{r})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CN[C@@H]1CCc2c(O)c(O)ccc2[C@H]1O	G1I	(5r,6r)-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol
CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3	G1J	tert-butyl [(2r)-1-{[(2s)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
OC(=O)C1=C(O)C(=O)NC(=N1)[C@@H]2CCCN2C(=O)COc3ccccc3	G1K	5-hydroxy-6-oxo-2-[(2s)-1-(phenoxyacetyl)pyrrolidin-2-yl]-1,6-dihydropyrimidine-4-carboxylic acid
CC(C)(CCl)C(=O)Nc1ccc(cc1)C(F)(F)F	G1L	3-chloro-2,2-dimethyl-n-[4-(trifluoromethyl)phenyl]propanamide
C[C@H]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N	G1M	2'-deoxy-5'-o-[(r)-hydroxy({(s)-hydroxy[(1r)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]guanosine
OC(=O)c1ncsc1N[S](=O)(=O)c2cccnc2	G1N	5-(pyridin-3-ylsulfonylamino)-1,3-thiazole-4-carboxylic acid
CC1=CNC(=O)c2cccc(N)c12	G1O	5-amino-4-methylisoquinolin-1(2h)-one
OC[C@H]1O[C@H](O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	G1P	1-o-phosphono-alpha-d-glucopyranose
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O	G1R	[(2r,3r,4r,5r)-5-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2r,3s,4r,5s)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
CCO[P](=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(cn3)C(=O)N4CCC4)c2)n1)OCC	G1S	diethyl {[3-(3-{[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy}-5-[(propan-2-yl)oxy]benzamido)-1h-pyrazol-1-yl]methyl}phosphonate
ONc1cc(cc2C(=O)N=C(Sc12)N3CCCCC3)C(F)(F)F	G1T	8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CCc1c([nH]c(C)c1C(C)=O)c2csc(CN3CCC(N)CC3)n2	G1U	1-[5-[2-[(4-azanylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1~{h}-pyrrol-3-yl]ethanone
Clc1cccc(Cl)c1C(=O)Nc2cn(nc2C(=O)NC3[C@H]4CNC[C@@H]34)C(=O)c5c(Cl)cccc5Cl	G1V	n-[(1r,5s)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2,6-bis(chloranyl)phenyl]carbonyl-4-[[2,6-bis(chloranyl)phenyl]carbonylamino]pyrazole-3-carboxamide
COC(=O)C1=C(Cc2ccc(cc2)[S](=O)(=O)CCO)C(=O)c3ccc(F)cc3N1c4ccccc4	G1W	methyl 7-fluoro-3-{4-[(2-hydroxyethyl)sulfonyl]benzyl}-4-oxo-1-phenyl-1,4-dihydroquinoline-2-carboxylate
N[C@@H](CC1=CC(=O)C(=O)C=C1)C(O)=O	G1X	(2s)-2-azanyl-3-[3,4-bis(oxidanylidene)cyclohexa-1,5-dien-1-yl]propanoic acid
O=C(NCc1cccc(c1)c2cn3CCCc3n2)c4ccccc4	G1Y	n-{[3-(6,7-dihydro-5h-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}benzamide
ONc1cc(cc2C(=O)N=C(Sc12)N3CCCCC3)C(F)(F)F	G1Z	8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CCCN(C)C(=O)[C@@H]1OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O	G20	5-n-acetyl-4-guanidino-6-methyl(propyl) carboxamide-4,5-dihydro-2h-pyran-2-carboxylic acid
CCCN(CCc1ccccc1)C(=O)[C@@H]2O[C@H](C[C@H](N)[C@H]2NC(C)=O)C(O)=O	G21	5-acetylamino-4-amino-6-(phenethylpropylcarbamoyl)5,6-dihydro-4h-pyran-2-carboxylic acid
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc3ccccc3	G23	(2r,4s)-2-[(r)-benzylcarbamoyl-phenylacetyl-methyl]-5,5-dimethyl-thiazolidine-4-carboxylic acid
Cc1cc(OCC(O)=O)cc(C)c1Cc2ccc(O)c(Cc3ccccc3)c2	G24	[4-(3-benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy]acetic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	G25	guanosine-5'-monophosphate
CC1(C)S[C@@H](N[C@H]1C(=O)N[C@@H](CO)Cc2ccccc2)[C@H](NC(=O)Cc3ccccc3)C(=O)NCc4ccccc4	G26	2-(benzylcarbamoyl-phenylacetylamino-methyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid (hydroxymethyl-2-phenylethyl)amide
OC[C@H]1CN(CCCc2ccccc2)C[C@@H](O)[C@@H]1O	G27	(3r,4r,5r)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol
CCN(CC)C(=O)[C@@H]1OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O	G28	5-n-acetyl-4-amino-6-diethyl carboxamide-4,5-dihydro-2h-pyran-2-carboxylic acid
CC#CCO[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]4(C)C=CC(=O)C=C14	G29	(6alpha,8alpha)-6-(but-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione
CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO	G2A	2-hydroxy-1-(hydroxymethyl)ethyl icosanoate
C[C@H](O)[C@H](N)CNC(N)=O	G2B	1-[(2~{r},3~{s})-2-azanyl-3-oxidanyl-butyl]urea
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O)O3	G2C	2'-deoxy-5'-o-[(s)-{[(r)-[dichloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
COc1cc(ccc1C)C(=O)N[C@@H]2CCc3ccc(cc23)c4cn5CCCc5n4	G2D	n-[(1r)-6-(6,7-dihydro-5h-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1h-inden-1-yl]-3-methoxy-4-methylbenzamide
CCCCCN1C(=O)[C@]2(COc3cc4OCOc4cc23)c5ccccc15	G2E	(7~{r})-1'-pentylspiro[6~{h}-furo[3,2-f][1,3]benzodioxole-7,3'-indole]-2'-one
OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O	G2F	2-deoxy-2-fluoro-alpha-d-glucopyranose
Cc1ccc(cc1)[n+]2[nH]c(cc2NC(=O)Nc3ccc(c4ccc(CN5CCOCC5)nc4)c6ccccc36)C(C)(C)C	G2G	5-tert-butyl-2-(4-methylphenyl)-3-{[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1-naphthyl}amino)carbonyl]amino}-1h-pyrazol-2-ium
OCC(CO)O[P](O)(O)=O	G2H	2-hydroxy-1-(hydroxymethyl)ethyl dihydrogen phosphate
OC[C@H]1CNC[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O	G2I	(3r,4r,5r)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl 4-o-beta-d-glucopyranosyl-beta-d-glucopyranoside
COc1cccc(c1)C(=O)N(CC2CC2)Cc3cccc(c3)c4cn5CCCc5n4	G2J	n-(cyclopropylmethyl)-n-{[3-(6,7-dihydro-5h-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}-3-methoxybenzamide
OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)COc3ccccc3Cl)C(=O)NCCc4ccccc4	G2K	2-{(2s)-1-[(2-chlorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-n-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
COCCO[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)N	G2L	3'-o-methyoxyethyl-guanosine-5'-monophosphate
CC(C)([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N	G2M	2'-deoxy-5'-o-[(s)-hydroxy{[(s)-hydroxy(1-methyl-1-phosphonoethyl)phosphoryl]oxy}phosphoryl]guanosine
CCOC(=O)Nc1cc2N[C@H](C)C(=Nc2c(N)n1)c3ccccc3	G2N	ethyl [(2r)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
CCC1=C(C)C2=NC1=Cc3n4[Mg][N@]5C(=CC6=NC(=C7[C@@H](C(=O)OC)C(=O)c(c3C)c47)[C@@H](CCC(=O)OC\C=C(\C)C\C=C\[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C)C(=C(C=C)C5=C2)C	G2O	chlorophyll a ester
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)C[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	G2P	phosphomethylphosphonic acid guanylate ester
NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2N1	G2Q	guanosine diphosphate ribose
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]4OC[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O	G2R	[(2r,3r,4r,5r)-5-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2r,3s,4s)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@@](O)(S)=S)O3	G2S	guanosine-5'-dithiophosphorate
CCO[P](=O)(Cc1csc(NC(=O)c2cc(O[C@@H](C)COC)cc(Oc3ccc(cc3)[S](C)(=O)=O)c2)n1)OCC	G2T	diethyl {[2-(3-[4-(methanesulfonyl)phenoxy]-5-{[(2s)-1-methoxypropan-2-yl]oxy}benzamido)-1,3-thiazol-4-yl]methyl}phosphonate
CC(=O)c1c(C)[nH]c(c1C)c2csc(CN3C(=O)CNC3=O)n2	G2U	3-[[4-(4-ethanoyl-3,5-dimethyl-1~{h}-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]imidazolidine-2,4-dione
CN1CCc2cc(ccc12)c3cn4CCCc4n3	G2V	6-(6,7-dihydro-5h-pyrrolo[1,2-a]imidazol-2-yl)-1-methylindoline
CNC(=O)c1cccc(Nc2nccc(n2)N3CC(C3)Oc4ccc(F)cc4C)c1	G2W	3-[[4-[3-(4-fluoranyl-2-methyl-phenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-~{n}-methyl-benzamide
CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F	G2X	6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-n-[(2s)-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
OC[C@H]1O[C@@H](O[C@]2(CCl)O[C@@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl	G2Y	1,6-dichloro-1,6-dideoxy-alpha-l-sorbofuranosyl 4-chloro-4-deoxy-beta-d-galactopyranoside
C[C@H](N)CNC(O)=O	G2Z	[(2~{s})-2-azanylpropyl]carbamic acid
OC(=O)[C@H]1C[C@H]1C(=O)Nc2cc(F)ccc2F	G30	(1s,2r)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid
C[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)N	G31	3'-methyl-2',3'-deoxy-guanosine-5'-monophosphate
COc1nc(N)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	G32	o6-methyl-2'-deoxy-guanosine-5'-monophosphate
Cc1nc2C(=O)NC(=Nc2n1[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)N	G33	8-methyl-2'-deoxyguanosine 3'-monophosphate
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CS[C@H]4C[C@@H]5CC[C@H](C4)N5C	G34	retapamulin
NC(=N)N[C@@H]1N([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	G35	(5r)-5-carbamimidamido-1-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)imidazolidine-2,4-dione
CCOc1nc(N)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	G36	o6-ethyl-2'-deoxyguanosine-5'-monophosphate
CC1(C)S[C@@H](N[C@H]1C(=O)N[C@H](Cc2ccccc2)[C@H](O)CC(=O)NCc3[nH]c4ccccc4n3)[C@H](NC(=O)Cc5ccccc5)C(=O)NCc6ccccc6	G37	2-(benzylcarbamoyl-phenylacetylamino-methyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid 3-[(1h-benzimidazol-2-ylmethylcarbamoyl)-1-benzyl-2-hydroxypropyl]-amide
N[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)N	G38	3'-amino-2'-deoxy-guanosine-5'-monophosphate
CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O	G39	(3r,4r,5s)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O	G3A	guanosine-p3-adenosine-5',5'-triphosphate
Cc1oc(nn1)c2ccc3occ(c4ccc(cc4)[S@](C)=O)c3c2	G3B	2-methyl-5-(3-{4-[(s)-methylsulfinyl]phenyl}-1-benzofuran-5-yl)-1,3,4-oxadiazole
Oc1ccc(cc1)[C@H]2CNCCc3c(Cl)c(O)c(O)cc23	G3C	(1r)-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1h-3-benzazepine-7,8-diol
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O	G3D	guanosine-3'-monophosphate-5'-diphosphate
OC1=Cc2ccccc2NC1=O	G3E	3-hydroxyquinolin-2(1h)-one
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](F)[C@@H]1O	G3F	3-deoxy-3-fluoro-beta-d-glucopyranose
Nc1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5ccc(N)cc5	G3G	n,n'-(3s,4s)-pyrrolidine-3,4-diylbis(4-amino-n-benzylbenzenesulfonamide)
O[C@H](CO[P](O)(O)=O)C=O	G3H	glyceraldehyde-3-phosphate
OC[C@H]1CNC[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O	G3I	(3r,4r,5r)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-d-glucopyranosyl-(1->4)-beta-d-glucopyranosyl-(1->4)-beta-d-glucopyranoside
C[C@H]1C[C@@H](Nc2ccccc2Cl)c3cc(ccc3N1C(C)=O)c4cc[nH]n4	G3J	1-[(2s,4r)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1h-pyrazol-3-yl)-3,4-dihydroquinolin-1(2h)-yl]ethan-1-one
CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC[C@@H]2C3=NC(=C(O)C(=O)N3)C(O)=O	G3K	2-{(2r)-1-[2-(4-chlorophenoxy)-2-methylpropanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c6cocc6)[C@@]12C	G3L	nomilin
N[C@@H]([C@@H](O)CCCNC(N)=N)C(O)=O	G3M	(3s)-n~6~-carbamimidoyl-3-hydroxy-l-lysine
N[C@H]1CO[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@H]1O	G3N	(2r,3r,4s,5s)-5-amino-3,4-dihydroxytetrahydro-2h-pyran-2-yl [(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4	G3O	(1r,3s)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1h-isochromene-5,6-diol
OC[C@@H](O)CO[P](O)(O)=O	G3P	sn-glycerol-3-phosphate
CC(C)(C)NC[C@@H](O)COc1ccc(NC(=O)NC2CCCCC2)cc1	G3Q	r-talinolol
Nc1nn2c(Cc3ccc4OCOc4c3)nc5cc(NCCO)ccc5c2n1	G3R	2-{[2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino}ethanol
CCCCCN1C(=O)C(=O)c2cc(SCCc3ccc(cc3)C(O)=O)ccc12	G3S	4-{2-[(2,3-dioxo-1-pentyl-2,3-dihydro-1h-indol-5-yl)sulfanyl]ethyl}benzoic acid
CC(C)(C)N1CCO[C@H](COc2ccc(NC(=O)NC3CCCCC3)cc2)C1	G3T	1-[4-[[(2~{s})-4-~{tert}-butylmorpholin-2-yl]methoxy]phenyl]-3-cyclohexyl-urea
CN1C(=O)NC(=O)C(=C1c2ccc(Oc3ncccc3OC(F)F)cc2C)C	G3U	6-[4-[3-[bis(fluoranyl)methoxy]pyridin-2-yl]oxy-2-methyl-phenyl]-1,5-dimethyl-pyrimidine-2,4-dione
Nc1nc(N)c2nc(CN(CO)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1	G3V	n-(4-{[(2,4-diaminopteridin-6-yl)methyl](hydroxymethyl)amino}benzene-1-carbonyl)-l-glutamic acid
Fc1ccc(CCNCc2ccc(Oc3ccccc3)cc2)cc1	G3W	2-(4-fluorophenyl)-~{n}-[(4-phenoxyphenyl)methyl]ethanamine
COc1ccc2CN(CCCN3CCCCC3)CC[C@@]45C=C[C@H](O)C[C@@H]4Oc1c25	G3X	(4as,6r,8as)-3-methoxy-11-(3-piperidin-1-ylpropyl)-5,6,9,10,11,12-hexahydro-4ah-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol
N[C@@H]1[C@@H]2CO[C@@H](O2)[C@H](Sc3ccccc3)[C@H]1O	G3Y	(1~{r},2~{s},3~{s},4~{r},5~{s})-2-azanyl-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CCNC(=O)Nc1cc2c(ccc(Nc3cccnc3)c2cn1)c4ccncc4	G3Z	1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea
CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(cc1)c2cscc2)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C	G40	methyl n-[(2s)-1-[2-[(4r)-5-[[(2s)-3,3-dimethyl-1-methylamino-1-oxo-butan-2-yl]amino]-4-hydroxy-5-oxo-4-(phenylmethyl)pentyl]-2-[(4-thiophen-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate
C[C@H](NC(=O)[C@@H]1CCCCN1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2	G41	(2~{s})-~{n}-[(1~{s})-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-2-carboxamide
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1	G42	8-oxo-2'-deoxy-guanosine-5'-monophosphate
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OC)c(Cl)c2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34	G43	[(3~{a}~{s},4~{r},6~{a}~{r})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{n}-[(2~{s},3~{r})-1-(3-chloranyl-4-methoxy-phenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate
Cc1cccc(c1)C(=O)c2ccnc(NCc3ccc(cc3)C(N)=N)c2	G44	4-({[4-(3-methylbenzoyl)pyridin-2-yl]amino}methyl)benzenecarboximidamide
CC(C)[C@]1(c2cc(cc(c2)c3sc(cc3)[S](=O)(=O)N(C)C)C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N	G45	5-[3-[(4~{s})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{h}-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]-~{n},~{n}-dimethyl-thiophene-2-sulfonamide
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(S)=O)[C@@H](O)[C@H]3O	G46	guanosine-5'-monothiophosphate
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)NCCS	G47	n2-ethanethiol-2'-deoxy-guanosine-5'-monophosphate
COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N	G48	2'-o-methyoxyethyl-guanosine-5'-monophosphate
CNC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	G49	n2-methyl-2'-deoxy-guanosine-5'-monophosphate
CN1\C(Oc2ccccc12)=C\c3sc4ccccc4[n+]3CCC[S](O)(=O)=O	G4A	2-[(z)-(3-methyl-1,3-benzoxazol-2(3h)-ylidene)methyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium
CCCCCC\C=C/CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]2CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)OC2	G4B	thalassospiramide c
C[C@@H]1N([C@@H](CO)Cc2c(CCC(C)(C)O)cccc12)C(=O)Cc3c(Cl)cccc3Cl	G4C	2-[2,6-bis(chloranyl)phenyl]-1-[(1s,3r)-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1h-isoquinolin-2-yl]ethanone
OC[C@@H]1C[C@H](O)[C@@H](O)[C@@H](O)O1	G4D	4-deoxy-alpha-d-glucopyranose
Cc1cccc(Nc2[nH]c(nn2)c3ccc(Oc4ccncc4)cc3)c1C	G4E	~{n}-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-4~{h}-1,2,4-triazol-3-amine
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[C@H]4O[C@H](CO)[C@@H](F)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O	G4F	[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{s},6~{r})-5-fluoranyl-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl] hydrogen phosphate
NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5ccc(cc5)C(N)=O	G4G	4,4'-{(3s,4s)-pyrrolidine-3,4-diylbis[(benzylimino)sulfonyl]}dibenzamide
CCC(=O)Nc1ccc2N(C)C(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5nc6C=CNC(=O)c6cc5c7ccccc7)c2c1	G4H	~{n}-[1-methyl-2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{h}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzimidazol-5-yl]propanamide
CC(O)=Nc1cccc(N=C2NC(=NC=N2)N3CCC(CC3)OCc4ccc(OC(F)(F)F)cc4)c1C	G4I	(1~{z})-~{n}-[2-methyl-3-[(~{e})-[6-[4-[[4-(trifluoromethyloxy)phenyl]methoxy]piperidin-1-yl]-1~{h}-1,3,5-triazin-2-ylidene]amino]phenyl]ethanimidic acid
Cn1cc(Nc2nccc(n2)N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]5CC5(F)F)cn1	G4J	[(1s)-2,2-difluorocyclopropyl][(1r,5s)-3-{2-[(1-methyl-1h-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5nc6C=CNC(=O)c6cc5c7ccccc7)c2c1	G4K	borussertib
C[C@H]1O[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)[C@@H](O)[C@@H]1NCc5c(O)c(C)ncc5CO[P](O)(O)=O	G4M	[(2r,3s,4r,5r)-5-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4s,5s,6r)-3,4-dihydroxy-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-6-methyltetrahydro-2h-pyran-2-yl dihydrogen diphosphate
CCC(=O)Nc1cccc(c1)C(=O)NC2CCN(CC2)Cc3ccc(cc3)c4nc5C=CNC(=O)c5cc4c6ccccc6	G4N	~{n}-[1-[[4-(5-oxidanylidene-3-phenyl-6~{h}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide
CC(C)N	G4O	propan-2-amine
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O[P@@](O)(=O)O[P](O)(O)=O)[C@H]3O	G4P	guanosine-5',3'-tetraphosphate
CCC(=O)Nc1ccc(cc1)N2CCN(CC2)Cc3ccc(cc3)c4nc5C=CNC(=O)c5cc4c6ccccc6	G4Q	~{n}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{h}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide
COc1cc2c(NC3CCN(CC3)C(C)C)nc(NC(=O)C=C)nc2cc1OCCCN4CCCC4	G4R	n-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)prop-2-enamide
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[S](O)(=O)=O	G4S	4-o-sulfo-beta-d-galactopyranose
CCC(=O)Nc1cc(NC(=O)NC2CCN(CC2)Cc3ccc(cc3)c4nc5C=CNC(=O)c5cc4c6ccccc6)ccc1Cl	G4T	~{n}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{h}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide
CCCCCCCCCCCCCC=S	G4U	tetradecanethial
COCCc1c[nH]c2ncnc(c3ccc4OC(F)(F)CN(C=N)c4c3)c12	G4V	(z)-1-{2,2-difluoro-6-[5-(2-methoxyethyl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydro-4h-1,4-benzoxazin-4-yl}methanimine
Fc1cc(F)cc(c1)[C@@H]2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N	G4W	6-[4-[(5~{s})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]carbonylpiperidin-1-yl]pyrimidine-4-carbonitrile
CCCCCCCCCCCCCCCC=S	G4X	hexadecanethial
N=CN[C@H]1CCc2ccc(cc12)c3ncnc4[nH]cc(c5ccccc5)c34	G4Y	n-[(1s)-6-(5-phenyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1h-inden-1-yl]imidoformamide
CN(CCS)[C@H](O)C(C)(C)Oc1ccc(Cl)cc1	G4Z	(1~{r})-2-(4-chloranylphenoxy)-2-methyl-1-[methyl(2-sulfanylethyl)amino]propan-1-ol
Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1	G50	3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
CCc1ccc(cc1)[C@H]2C[C@H](n3ncc(C(=O)NCc4ccc5OCOc5c4)c3N2)C(F)(F)F	G51	(5r,7s)-n-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4O[C@@H]5OCC[C@@H]5[C@@H]34	G52	(3r,3as,3br,6as,7as)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1s,2r)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate
COC(=O)c1coc(n1)c2ccc(cc2)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45	G53	methyl 2-{4-[{(2r,3s)-3-[({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}-1,3-oxazole-4-carboxylate
C[C@@]1(CCc2ccc(cc12)c3ncnc4[nH]ccc34)NC#N	G54	[(1s)-1-methyl-6-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1h-inden-1-yl]cyanamide
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3CCOCOC3	G55	(5r)-1,3-dioxepan-5-yl [(1s,2r)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate
OC(=O)[C@H](Cc1ccccc1)NC(=O)COc2ccc(OC(F)(F)F)cc2	G56	(2s)-3-phenyl-2-[2-[4-(trifluoromethyloxy)phenoxy]ethanoylamino]propanoic acid
CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3cccc(CC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N	G57	2-[3-[3-[(4~{s})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{h}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]ethanoic acid
Cn1cnc(c1)[S](=O)(=O)N(Cc2ccc(cc2)c3cccc(c3)[S](C)(=O)=O)Cc4c(F)cccc4Cl	G58	n-(2-chloro-6-fluorobenzyl)-1-methyl-n-{[3'-(methylsulfonyl)biphenyl-4-yl]methyl}-1h-imidazole-4-sulfonamide
CCc1ccc(cc1)[C@H]2C[C@@H](C)n3ncc(C(=O)NCc4ccc(F)cc4)c3N2	G59	(5r,7r)-5-(4-ethylphenyl)-n-(4-fluorobenzyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
NCC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	G5A	5'-o-(glycylsulfamoyl)adenosine
CC1(C)[C@H](Cl)[C@@H](Cl)C[C@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O)NC3=O)C(=C)CC[C@@H]12	G5B	(3~{r})-3-[(1~{s})-2-[(1~{s},4~{a}~{r},6~{s},7~{s},8~{a}~{r})-6,7-bis(chloranyl)-5,5,8~{a}-trimethyl-2-methylidene-3,4,4~{a},6,7,8-hexahydro-1~{h}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
CNc1nc(Nc2ccc(cc2OC)N3CCCC3=O)nc4[nH]cc(C#N)c14	G5C	2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(methylamino)-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CCNC(=O)c1ccc(Nc2nccc(n2)N3C[C@@H]4C[C@H]3CN4C(=O)CC#N)cc1	G5D	4-({4-[(1s,4s)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-n-ethylbenzamide
Oc1ccc(c(O)c1)C2=NNC(=S)N2c3ccccc3F	G5E	3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{h}-1,2,4-triazole-5-thione
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](CO[P](O)(=O)OC[C@H](O)[C@H](O)C(O)CO)[C@@H](O)[C@@H](O)CO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO	G5F	[(2~{s},3~{s},4~{r})-4-[(2~{s},3~{r},4~{r},5~{s},6~{r})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-[[(2~{s},3~{r})-2,3-bis(oxidanyl)butoxy]-oxidanyl-phosphoryl]oxy-2,3-bis(oxidanyl)pentyl] [(2~{r},3~{s},4~{s})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate
C[C@@](O)(CO)C[C@H](N)C(O)=O	G5G	(2s,4s)-2-amino-4,5-dihydroxy-4-methylpentanoic acid
N[C@@H](CC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O	G5H	5'-o-(n-(l-aspartyl)-sulfamoyl)uridine
CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N=C(N)Nc23	G5J	5'-o-[(s)-hydroxy{[(r)-hydroxy{[(s)-hydroxy(methoxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine
C=CC(=O)N1CC[C@@H](C1)Nc2nc(CN3CCOCC3)cc(Nc4sc5ncccc5n4)n2	G5K	1-[(3s)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]prop-2-en-1-one
CN(Cc1ccccc1)c2ccc3C=C(C(O)=O)C(=O)Oc3c2	G5L	7-[methyl-(phenylmethyl)amino]-2-oxidanylidene-chromene-3-carboxylic acid
N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O	G5M	(2s)-2-{[2-(l-cysteinylamino)-2-deoxy-alpha-d-glucopyranosyl]oxy}butanedioic acid
N[C@@H](CC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N	G5N	5'-o-(n-(l-aspartyl)-sulfamoyl)cytidine
OC(=O)c1ccccc1NC(=O)c2cc(ccc2Cl)[S](=O)(=O)c3ccccc3	G5O	2-[[2-chloranyl-5-(phenylsulfonyl)phenyl]carbonylamino]benzoic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O	G5P	p1-(5'-adenosyl)-p5-(5'-guanosyl) pentaphosphate
CN1C(=O)C=CN([C@@H]2O[C@H](CO[S](=O)(=O)NC(=O)[C@@H](N)CC(O)=O)[C@@H](O)[C@H]2O)C1=O	G5Q	5'-o-(n-(l-aspartyl)-sulfamoyl)n3-methyluridine
COc1cc(ccc1OCCN2CCOCC2)N(CC3CCCC3)C(=O)NCCCn4cncc4C	G5R	1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
Oc1cccc(c1)c2cccc(n2)N3CCOCC3	G5T	3-(6-morpholin-4-ylpyridin-2-yl)phenol
CCC(=O)Nc1nc(NC2CCN(CC2)C(C)C)c3cc(OC)c(OCCCN4CCCC4)cc3n1	G5U	n-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)propanamide
CC1=C(C(O)=O)C(=O)C(=CO1)O	G5V	5-hydroxy-2-methyl-4-oxo-4h-pyran-3-carboxylic acid
COc1cccc(c1)c2sc(NC(=O)[C@@H](C)N)nc2C(C)=O	G5W	(2~{r})-2-azanyl-~{n}-[4-ethanoyl-5-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
NC(=O)c1cn(c2ccnc(N)n2)c3cc(ccc13)C#CC4(O)CCCCC4	G5X	1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indole-3-carboxamide
OC(=O)C1=C(O)C(=O)C=CO1	G5Y	3-hydroxy-4-oxo-4h-pyran-2-carboxylic acid
C[C@@H](N)C(=O)Nc1sc(c2cccnc2)c(n1)C(C)=O	G5Z	(2~{r})-2-azanyl-~{n}-(4-ethanoyl-5-pyridin-3-yl-1,3-thiazol-2-yl)propanamide
Cc1[nH]c2ccc(Cl)cc2c1CCN	G60	2-(5-chloro-2-methyl-1h-indol-3-yl)ethan-1-amine
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(c2)c3cc(OC)cc(OC)c3)NC(=O)OC(C)(C)C	G61	tert-butyl [(2s,3r)-1-(3',5'-dimethoxybiphenyl-3-yl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate
Oc1cccc(c1)c2cccc(n2)[C@]34CCOC[C@H]3C4	G62	3-[6-[(1~{s},6~{r})-3-oxabicyclo[4.1.0]heptan-6-yl]pyridin-2-yl]phenol
N[C@@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O	G63	 mannose-alpha-1,3-2-aminodeoxymannojirimycin
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(C)cc(c3)C(=O)N(C)Cc4nc(C)oc4C	G64	n-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-n'-[(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-n,5-dimethylbenzene-1,3-dicarboxamide
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5cccnc5)c3	G65	masitinib
CS[C@]1(CCN(CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncn(C)n4)C1)C(=O)Nc5ccc6[nH]nc(c7ccc(OC(C)C)nc7)c6c5	G67	(3s)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1h-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2h)-yl}-2-oxoethyl)-n-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1h-indazol-5-yl)pyrrolidine-3-carboxamide
Oc1cccc(c1)c2cccc(n2)C3CCOCC3	G68	3-[6-(oxan-4-yl)pyridin-2-yl]phenol
CC(C)[S](=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CO)c(n3)C(F)(F)F)cc2C1	G69	n-[(2s)-5-{[4-(hydroxymethyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl]methyl}-2,3-dihydro-1h-inden-2-yl]propane-2-sulfonami de
Cc1oc(nn1)c2ccc(c(C)c2)c3cc(ccc3C)C(=O)NC4CC4	G6A	n-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide
C[C@@H](N)C(=O)Nc1sc(c2cccc(N)c2)c(n1)C(C)=O	G6B	(2~{r})-~{n}-[5-(3-aminophenyl)-4-ethanoyl-1,3-thiazol-2-yl]-2-azanyl-propanamide
OC1=CNC(=O)C=C1	G6C	5-oxidanyl-1h-pyridin-2-one
C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	G6D	alpha-d-quinovopyranose
C[C@@H](N)C(=O)Nc1sc(c2cncc(N)c2)c(n1)C(C)=O	G6E	(2~{r})-2-azanyl-~{n}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]propanamide
CC(C)[C@]1(c2cc(F)cc(c2)c3cccc(CCC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N	G6F	3-[3-[3-[(4~{s})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{h}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]phenyl]propanoic acid
COc1ccc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5ccc(CN6CCN(C)CC6)cc5)ccc4C)cc1	G6G	n-{3-[(3-{4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]-4-methylphenyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide
COc1cc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C)cc(OC)c1OC	G6H	n-{4-methyl-3-[(3-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide
COc1ccc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C)cc1	G6I	n-{3-[(3-{4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]-4-methylphenyl}-3-(trifluoromethyl)benzamide
CCCN1[C@H](C)C(=O)N(CCC)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12	G6J	(7r)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5h)-one
CCC(=O)N1CC[C@@H](C1)Nc2nc(CN3CCOCC3)cc(Nc4sc5ncccc5n4)n2	G6K	1-[(3s)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]propan-1-one
CCCN[C@H]1CCc2nc(N)sc2C1	G6L	(6s)-n6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
Fc1cc(ccc1N2CCOCC2)N3C[C@H](CNC(=O)CCl)OC3=O	G6M	2-chloro-n-({(5s)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H](CO[P](O)(=O)OC[C@H](O)C(O)C(O)CO)[C@@H](O)[C@@H](O)CO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO	G6N	[(2~{s},3~{s},4~{r})-4-[(2~{r},3~{r},4~{r},5~{s},6~{r})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,3-bis(oxidanyl)-5-[oxidanyl-[(2~{r})-2-oxidanylpropoxy]phosphoryl]oxy-pentyl] [(2~{r},3~{s},4~{s})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate
CCCN1CCO[C@H]2[C@H]1COc3ccc(O)cc23	G6O	(4ar,10br)-4-propyl-3,4a,5,10b-tetrahydro-2h-chromeno[4,3-b][1,4]oxazin-9-ol
O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O	G6P	6-o-phosphono-alpha-d-glucopyranose
O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C=O	G6Q	glucose-6-phosphate
CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)C[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5	G6R	n-[(2s,3r)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3s,3ar,5s,7as,8s)-hexahydro-4h-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide
O[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O	G6S	6-o-sulfo-beta-d-galactopyranose
Nc1nc(OCC2CCCCC2)c3[nH]c(nc3n1)c4cccc(c4)[S](N)(=O)=O	G6T	3-[2-amino-6-(cyclohexylmethoxy)-7h-purin-8-yl]benzenesulfonamide
CC(C)CCNC/C=C/[S@](=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F	G6U	~{n}-[(~{e})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-enyl]-3-methyl-butan-1-amine
Fc1cc(ccc1N2CCOCC2)N3C[C@H](CNC(=O)C(Cl)Cl)OC3=O	G6V	2,2-dichloro-n-({(5s)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide
CC(=O)c1nc(NC(=O)C(C)(C)N)sc1c2cncc(N)c2	G6W	2-azanyl-~{n}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-methyl-propanamide
COc1ccc2CN(CCCCCCN3C(=O)c4ccccc4[S]3(=O)=O)CC[C@@]56C=C[C@H](O)C[C@@H]5Oc1c26	G6X	2-{6-[(4as,6r,8as)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4ah-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12h)-yl]hexyl}-1 ,2-benzisothiazol-3(2h)-one 1,1-dioxide
CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(OC)cc(c2)c3ccc(cc3)C(O)=O	G6Y	3'-[(2r)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid
CC(=O)c1nc(NC(=O)C2(N)CCC2)sc1c3cncc(N)c3	G6Z	1-azanyl-~{n}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H](C[C@@H](OC(C)=O)c2scc(n2)C(=O)N[C@@H](CC3CCCCC3)C[C@H](C)C(O)=O)C(C)C	G70	(2~{s},4~{s})-4-[[2-[(1~{r},3~{r})-1-acetyloxy-4-methyl-3-[[(2~{s},3~{s})-3-methyl-2-[[(2~{r})-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]pentyl]-1,3-thiazol-4-yl]carbonylamino]-5-cyclohexyl-2-methyl-pentanoic acid
NC1=NC(=O)c2cc(CCCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2N1	G71	n-({5-[4-(2-amino-4-oxo-4,7-dihydro-1h-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-l-glutamic acid
CC(C)(O)CCC[C@@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/[CH]=[C]3C[C@@H](O)[CH2][C@H](O)C3	G72	(1r,3r,7e,17beta)-17-[(1s)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn-1-yl]-9,10-secoestra-5,7-diene-1,3-diol
COc1ccc(Nc2nc(Nc3c(C)cc(\C=C\C#N)cc3C)nc4nc[nH]c24)cc1	G73	(2e)-3-[4-({6-[(4-methoxyphenyl)amino]-7h-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C	G74	ethyl (4r)-4-[(tert-butoxycarbonyl)amino]-5-[(3s)-2-oxopyrrolidin-3-yl]pentanoate
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3	G75	ethyl (4r)-4-({n-[(benzyloxy)carbonyl]-l-phenylalanyl}amino)-5-[(3s)-2-oxopyrrolidin-3-yl]pentanoate
CCCCCCCn1cc[n+](CC([P]([O-])([O-])=O)[P]([O-])([O-])=O)c1	G76	[2-(1-heptyl-1h-imidazol-3-ium-3-yl)ethane-1,1-diyl]bis(phosphonate)
CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@@H]2C[C@H]3C[C@@H]4[C@@H](OC[C@H]24)O3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5	G77	(1s,3ar,4r,6r,7as)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2s,3r)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CCC[C@H]4O[C@@H]5OCC[C@@H]5[C@@H]34	G79	(3ar,3br,4s,7ar,8as)-decahydrofuro[2,3-b][1]benzofuran-4-yl [(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
CCc1ccc(cc1)[C@H]2C[C@H](n3ncc(C(O)=O)c3N2)C(F)(F)F	G7A	(5r,7s)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CC(=O)c1csc(NC(=O)C(C)(C)N)n1	G7B	2-azanyl-~{n}-(4-ethanoyl-1,3-thiazol-2-yl)-2-methyl-propanamide
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]([C@@H](O)CO[P](O)(=O)OC[C@@H](O)[C@@H](O)C(O)CO)[C@H](O)CO[P](O)(=O)OC[C@H](O)C(O)C(O)CO	G7C	[(2~{s},4~{r})-3-[(2~{s},3~{r},4~{r},5~{s},6~{r})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,4-bis(oxidanyl)-5-[oxidanyl-[(2~{s})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-pentyl] [(2~{r},3~{s})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate
NC1=Nc2ncc(CNc3ccc(c(O)c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2C(=O)N1	G7D	n-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-l-glutamic acid
CC(=O)c1nc(NC(=O)C2CNCCN2)sc1c3ccc(cc3)C(=O)N4CCOCC4	G7E	~{n}-[4-ethanoyl-5-(4-morpholin-4-ylcarbonylphenyl)-1,3-thiazol-2-yl]piperazine-2-carboxamide
CN(Cc1sc2CCCCc2n1)C(=O)C=C	G7F	n-methyl-n-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-enamide
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2cc(O)c3c(OC=C(C3=O)c4ccc(O)cc4)c2	G7G	genistein-7-o-glucuronide
CC(=O)c1nc(NC(=O)[C@H]2CNCCN2)sc1c3ccc(cc3)N4CCCC4=O	G7H	(2~{r})-~{n}-[4-ethanoyl-5-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]piperazine-2-carboxamide
Cc1c(ccc2c3C[C@H]4[C@H]([C@H](c5cccc(Cl)c5F)[C@@]6(N4CC7CC7)C(=O)Nc8cc(Cl)ccc68)n3nc12)C(O)=O	G7I	brigimadlin
OC1=CC2=CCNC2=CC1=O	G7J	5-hydroxy-1,2-dihydro-6h-indol-6-one
COc1ccc2nc(Nc3cc(nc(N[C@@H]4CC[C@@H](O)CC4)n3)C(F)(F)c5ccc(F)cc5)sc2n1	G7K	trans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl}amino)cyclohexanol
CN(Cc1scc(n1)C(F)(F)F)C(=O)C=C	G7L	n-methyl-n-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide
C[n+]1cn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13	G7M	n7-methyl-guanosine-5'-monophosphate
C[C@@H](NC(N)=N)C(=O)Nc1sc(c2cncc(N)c2)c(n1)C(C)=O	G7N	(2~{r})-~{n}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide
C=CC(=O)N(Cc1sc2ccccc2n1)C3CC3	G7O	n-(1,3-benzothiazol-2-ylmethyl)-n-cyclopropyl-prop-2-enamide
O[C@@H]1O[C@H](CC[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O	G7P	6,7-dideoxy-7-phosphono-beta-d-gluco-heptopyranose
CC(=O)c1csc(NC(=O)[C@H]2CNCCN2CCC3CCC(F)(F)CC3)n1	G7Q	(2~{r})-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]-~{n}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
COc1ccc(CCNc2nc3cc(OC)c(OC)cc3c(n2)N4CCc5cc(OC)c(OC)cc5C4)cc1OC	G7R	4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1h)-yl)-n-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxyquinazolin-2-amine
CC(C)n1nc(c2ccc(NC(=O)CCC(=O)c3ccc(F)c(c3)C(F)(F)F)cc2C)c4c(N)ncnc14	G7T	~{n}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-butanamide
CCCCCCCCC(=O)C[C@@H](O)C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	G7U	n~3~-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-n-{2-[(2r)-2-hydroxy-4-oxododecanamido]ethyl}-beta-alaninamide
C[C@H]1C[C@@H](Nc2ccc(cc2)C#N)c3cc(ccc3N1C(C)=O)c4cc[nH]n4	G7V	4-{[(2s,4r)-1-acetyl-2-methyl-6-(1h-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile
CC(C)n1nc(c2ccc(NC(=O)\C=C\C(=O)c3ccc(F)c(c3)C(F)(F)F)cc2)c4c(N)ncnc14	G7W	(~{e})-~{n}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-but-2-enamide
CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3cc(Cl)ccc3C(=O)N2Cc4ccccc4	G7X	ispinesib mesilate
CNC(=O)CCN1C(=O)CCC1=O	G7Z	3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]-~{n}-methyl-propanamide
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CSC4CCNCC4	G80	(3as,4r,5s,6s,8r,9r,9ar,10r)-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-6-vinyldecahydro-3a,9-propanocyclopenta[8]annulen-8-yl (piperidin-4-ylthio)acetate
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C	G81	ethyl (4r)-4-{[n-(tert-butoxycarbonyl)-l-phenylalanyl]amino}-5-[(3s)-2-oxopyrrolidin-3-yl]pentanoate
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3	G82	ethyl (5s,8s,11r)-8-benzyl-5-(3-tert-butoxy-3-oxopropyl)-3,6,9-trioxo-11-{[(3s)-2-oxopyrrolidin-3-yl]methyl}-1-phenyl-2-oxa-4,7,10-triazatetradecan-14-oate
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3	G83	ethyl (5s,8s,11r)-8-benzyl-5-(2-tert-butoxy-2-oxoethyl)-3,6,9-trioxo-11-{[(3s)-2-oxopyrrolidin-3-yl]methyl}-1-phenyl-2-oxa-4,7,10-triazatetradecan-14-oate
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCC3c4ccccc4c5ccccc35)[C@@H](C)OC(C)(C)C	G84	o-tert-butyl-n-[(9h-fluoren-9-ylmethoxy)carbonyl]-l-threonyl-n-{(2r)-5-ethoxy-5-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]pentan-2-yl}-l-phenylalaninamide
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc3ccccc3	G85	n-[(benzyloxy)carbonyl]-o-tert-butyl-l-seryl-n-{(2r)-5-ethoxy-5-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]pentan-2-yl}-l-phenylalaninamide
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C	G86	n-(tert-butoxycarbonyl)-o-tert-butyl-l-threonyl-n-{(2r)-5-ethoxy-5-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]pentan-2-yl}-l-phenylalaninamide
COc1cc(OC)n2nc(nc2n1)[S](=O)(=O)Nc3c(Cl)ccc(C)c3Cl	G87	metosulam
OC(=O)CC[C@H](C[P](O)(O)=O)C(O)=O	G88	(2s)-2-(phosphonomethyl)pentanedioic acid
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3C[C@H]4OC[C@H](O)[C@H]4C3	G89	(3r,3ar,5r,6ar)-3-hydroxyhexahydro-2h-cyclopenta[b]furan-5-yl [(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
CCOC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(I)cc(OC)n2	G8A	ethyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate
COc1ccccc1NC(=O)c2nc(cnc2N)c3ccc(cc3)[S](=O)(=O)N4CCN(C)CC4	G8B	3-azanyl-~{n}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC	G8C	1,2-dioctanoyl-sn-glycero-3-phosphoethanolamine
NC1=NC2=C(NC(=O)N2[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)N1	G8D	[(2r,3s,4r,5r)-5-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
Nc1ncc(nc1C(=O)Nc2cccnc2)c3ccc(cc3)[S](=O)(=O)N4CCOCC4	G8E	3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{n}-pyridin-3-yl-pyrazine-2-carboxamide
COc1cccc(c1)[S](N)(=O)=O	G8F	3-methoxybenzenesulfonamide
Cc1ncc(CN(C=O)C(/C)=C(\S)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1	G8G	(3z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate
O=C(Cc1ccc2ccccc2c1)Nc3ccccn3	G8H	2-naphthalen-2-yl-~{n}-pyridin-2-yl-ethanamide
CC(C)(C)[C@H](O)C(O)=O	G8I	(2s)-2-hydroxy-3,3-dimethylbutanoic acid
CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(ccc2OC)c3ccncc3	G8J	6-ethyl-5-{(3s)-3-[2-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3cccc4[nH]ccc34	G8K	[2-(1h-indol-4-yl)-1h-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
N[S](=O)(=O)c1cccc2cccnc12	G8L	quinoline-8-sulfonamide
N[C@@H]([C@@H]1CC[C@@H]1C(O)=O)C(O)=O	G8M	(1s,2r)-2-[(s)-amino(carboxy)methyl]cyclobutanecarboxylic acid
COCCNC(=O)c1nc(cnc1N)c2ccc(cc2)[S](=O)(=O)N3CCN(C)CC3	G8N	3-azanyl-~{n}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
COc1cc(OC)c(cc1C(O)=O)c2sccc2	G8O	2,4-dimethoxy-5-thiophen-2-yl-benzoic acid
CN([C@H](O)OC(C)(C)C)[C@H]([C@@H](O)NCCS)c1ccccc1	G8Q	(1~{r},2~{s})-2-[methyl-[(~{r})-(2-methylpropan-2-yl)oxy-oxidanyl-methyl]amino]-2-phenyl-1-(2-sulfanylethylamino)ethanol
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2C[C@@H]3C[C@H]4[C@H](OC[C@@H]24)O3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5	G8R	(1r,3as,4s,6s,7ar)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2s,3r)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(cc4)N(C)c5ccc(Cl)cc5)cc3)cc2)cc1	G8S	4-[(4-chlorophenyl)(methyl)amino]-1-{4-[4-(4-{[4-(dimethylamino)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium
CC([C@H](O)NCCS)(c1ccccc1)c2ccccc2	G8T	(1~{s})-2,2-diphenyl-1-(2-sulfanylethylamino)propan-1-ol
Cc1nc(CO)c(c(O)c1Cl)c2ccc(Oc3cccc(OC(F)(F)F)c3)cc2	G8U	3-chloro-6-(hydroxymethyl)-2-methyl-5-{4-[3-(trifluoromethoxy)phenoxy]phenyl}pyridin-4-ol
CN(C)c1cc[n+](Cc2ccccc2)cc1	G8V	1-benzyl-4-(dimethylamino)pyridinium
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)nc1)C(O)=O)C(O)=O	G8W	(2~{s})-2-[[(2~{s})-6-[(6-fluoranylpyridin-3-yl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
O[C@@H]1CCN[C@@H]1C(O)=O	G8X	(2~{s},3~{r})-3-oxidanylpyrrolidine-2-carboxylic acid
Oc1ccc2c(OCCC3=C2[C@H](Oc4cc(O)ccc34)c5ccc(OCCN6CC(CF)C6)cc5)c1	G8Y	(8r)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2h-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol
CO[C@H]1[C@H](O)[C@H](O)[C@@H](OCC=C)O[C@@H]1CO	G8Z	prop-2-en-1-yl 4-o-methyl-alpha-d-mannopyranoside
CC(C)(Cc1c[nH]c2ccccc12)NC[C@H](O)COc3ccccc3C#N	G90	2-[(2s)-3-[[1-(1h-indol-3-yl)-2-methyl-propan-2-yl]amino]-2-oxidanyl-propoxy]benzenecarbonitrile
Oc1ccc2c(OCCC3=C2[C@@H](Oc4cc(O)ccc34)c5ccc(OCCN6CC(CF)C6)cc5)c1	G91	(8s)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2h-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol
COc1cc2ncnc(C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4)c2cc1OC	G92	[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone
CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N	G93	4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3s)-piperidin-3-ylmethoxy]-1h-imidazo[4,5-c]pyridin-4-yl}-2-methylbut-3-yn-2-ol
NC1=NC(=O)c2cc(CCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2N1	G94	n-({5-[3-(2-amino-4-oxo-4,7-dihydro-1h-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl}carbonyl)-l-glutamic acid
NC[C@@H](NC(=O)c1sc(cc1)c2ccnc3[nH]ccc23)c4ccccc4	G95	n-[(1s)-2-amino-1-phenylethyl]-5-(1h-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CCn1c2cc(OC[C@H](N)Cc3ccccc3)nc(C#CC(C)(C)O)c2nc1c4nonc4N	G96	4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2r)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1h-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
C=CC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(nc2c1)c4ccccc4	G97	n-[2-phenyl-4-(1h-pyrazol-3-ylamino)quinazolin-7-yl]prop-2-enamide
CCn1c2cc(O[C@@H](CCN)c3ccccc3)nc(C#CC(C)(C)O)c2nc1C4=C(N)NON4	G98	4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1s)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1h-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
OC(=O)C/C=C/C(O)=O	G9A	(2e)-pent-2-enedioic acid
CCC(=O)Nc1cccc(c1)n2c3ccccc3nc2c4nc(cnc4N)c5cnn(c5)C6CCN(C)CC6	G9B	n-[3-(2-{3-amino-6-[1-(1-methylpiperidin-4-yl)-1h-pyrazol-4-yl]pyrazin-2-yl}-1h-benzimidazol-1-yl)phenyl]propanamide
C[C@H](NC(=O)c1cnc2c(cccc2c3ccc(cc3)C(F)(F)F)c1)c4ccccn4	G9C	n-[(1s)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
O=C1NN=C(CN2CCOCC2)c3c[nH]c4cccc1c34	G9D	3-(morpholin-4-ylmethyl)-1,5-dihydro-6h-[1,2]diazepino[4,5,6-cd]indol-6-one
COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4N	G9E	[2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
CN(C)CCCOc1ccc(cc1)c2nc3cccc4C(=O)NCCn2c34	G9F	2-{4-[3-(dimethylamino)propoxy]phenyl}-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4h)-one
CN1CCN(CC1)c2ccc3NC(=O)c4ccccc4c3n2	G9G	2-(4-methylpiperazin-1-yl)benzo[c][1,5]naphthyridin-6(5h)-one
CN(C)Cc1nc2cccc3C(=O)NCCn1c23	G9H	2-[(dimethylamino)methyl]-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4h)-one
O=C1NCCn2c(CCc3ccc(CN4CCCC4)cc3)nc5cccc1c25	G9I	2-{2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl}-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4h)-one
CC1=C([C@@H](Oc2ccc(O)cc12)c3ccc(I)cc3)c4cccc(O)c4	G9J	(2s)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2h-1-benzopyran-6-ol
COc1cc(cc2OC=COc12)C(=O)c3c[nH]c(n3)c4c[nH]c5ccccc45	G9K	[2-(1h-indol-3-yl)-1h-imidazol-4-yl](8-methoxy-1,4-benzodioxin-6-yl)methanone
Fc1ccc2C3=C(CCN(C3)C(=O)CCN4CCCCC4)NC(=O)c2c1	G9L	8-fluoro-2-(3-piperidin-1-ylpropanoyl)-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6(2h)-one
O=C(CN1CCC(CC1)N2CCCC2)Nc3ccc4NC(=O)c5ccccc5c4n3	G9M	n-(6-oxo-5,6-dihydrobenzo[c][1,5]naphthyridin-2-yl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
COc1ccc(cc1Cl)N([C@@H](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl	G9N	(2~{s})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{n}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide
CCCCCCCCCCCCCC(=O)NO	G9O	n-oxidanyltetradecanamide
O[S](=O)(=O)c1ccc2Oc3cccc4C(=O)NC[C@H](c2c1)c34	G9P	(11br)-3-oxo-1,2,3,11b-tetrahydrochromeno[4,3,2-de]isoquinoline-10-sulfonic acid
CC(C)N1CCC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O	G9Q	4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid
CCC1=C(C)C2=Cc3n4[Mg][N@]5C(=CC1=N2)C(=C6C(=O)[C@@H](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=O)[C@@H](C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C	G9R	chlorophyll d isomer
CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O	G9S	s-[2-({n-[(2s)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexadecanethioate
Brc1ccc2c(C[C@H]3CCCc4ccccc4C3=O)c[nH]c2c1	G9U	(6r)-6-[(6-bromanyl-1h-indol-3-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
Cn1cnc2c1cc(cc2C3=CN(CCC=C)C(=O)c4[nH]ccc34)C(=O)N5CCOCC5	G9V	6-(but-3-en-1-yl)-4-[1-methyl-6-(morpholine-4-carbonyl)-1h-benzimidazol-4-yl]-1,6-dihydro-7h-pyrrolo[2,3-c]pyridin-7-one
CC(C)[C@H]1CC2=C(CO1)c3c(C)cccc3C(=O)N2	G9W	(3r)-10-methyl-3-(propan-2-yl)-1,3,4,5-tetrahydro-6h-pyrano[4,3-c]isoquinolin-6-one
Clc1ccc2c(C[C@H]3CCCc4ccccc4C3=O)c[nH]c2c1	G9X	(6r)-6-[(6-chloranyl-1h-indol-3-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
C=CCCN1C=C(c2cccc(c2)C(=O)N3CCOCC3)c4cc[nH]c4C1=O	G9Y	6-(but-3-en-1-yl)-4-[3-(morpholine-4-carbonyl)phenyl]-1,6-dihydro-7h-pyrrolo[2,3-c]pyridin-7-one
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CN1[C@@H](C=CC1=O)C(O)=O	G9Z	agropinic acid
[Ga+3]	GA	gallium (iii) ion
C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)Nc2ccc3ccccc3c2	GA0	glycylalanyl-n-2-naphthyl-l-prolineamide
NC1=Nc2n(COC(CO)CO)cnc2C(=O)N1	GA2	9-(1,3-dihydroxy-propoxymethane)guanine
C[C@]12[C@@H](O)C=C[C@@]3(OC1=O)[C@@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(O)=O	GA3	gibberellin a3
C[C@]12[C@@H](O)CC[C@@]3(OC1=O)[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H]([C@H]23)C(O)=O	GA4	gibberellin a4
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3ccc4[C@@H](O)CC[C@@H](NC(=O)OC(C)(C)C)c4c3	GA5	tert-butyl [(1r,4s)-4-hydroxy-7-{[(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
C[S](=O)(=O)Nc1ccc(cc1)c2cccc(c2)C(O)=O	GA6	3-[4-(methylsulfonylamino)phenyl]benzoic acid
C[C@H](C[C@@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	GA7	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r)-1-{(2s,3s,4r,5s,6r)-6-[(1s)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2h-pyran-2-yl}propan-2-yl hydrogen (r)-phosphate (non-preferred name)
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3ccc4SCC[C@H](NC(=O)OC(C)(C)C)c4c3	GA8	tert-butyl [(4s)-6-{[(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-3,4-dihydro-2h-1-benzothiopyran-4-yl]carbamate
Oc1ccc(cc1Br)C2(OC(=O)c3ccc(Cl)c4cccc2c34)c5ccc(O)c(Br)c5	GA9	3,3-bis(3-bromo-4-hydroxyphenyl)-7-chloro-1h,3h-benzo[de]isochromen-1-one
OC[C@H]1O[C@H](Oc2cccc(c2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O	GAA	3-nitrophenyl alpha-d-galactopyranoside
Nc1cccc(c1)C(O)=O	GAB	3-aminobenzoic acid
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4C[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O	GAC	dihydro-acarbose
O[C@H]1COC(=C[C@@H]1O)C(O)=O	GAD	2,6-anhydro-3-deoxy-l-threo-hex-2-enonic acid
O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O	GAE	d-galactaric acid
OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@H]1O	GAF	2-deoxy-2-fluoro-alpha-d-galactopyranose
OC(=O)c1conc1O	GAG	3-hydroxyisoxazole-4-carboxylic acid
NC(=N)NCCCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCN2C(=O)[C@@H](CC3CCCCC3)NC(=O)[C@H]4CC[C@H](CC4)CNC(N)=N)C(N)=O	GAH	n-{[(2s)-1-(n-{[4-({[amino(imino)methyl]amino}methyl)cyclohexyl]carbonyl}-3-cyclohexyl-l-alanyl)azetidin-2-yl]carbonyl}-l-tyrosyl-n~6~-[amino(imino)methyl]-l-lysinamide
NC(N)=N	GAI	guanidine
O=C1c2ccccc2Oc3ccc(cc13)[S](=O)(=O)N=C4NN=NN4	GAJ	n-tetrazol-5-yl 9-oxo-9h-xanthene-2 sulphonamide
S1[Ga]S[Ga]1	GAK	[2ga-2s] cluster
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	GAL	beta-d-galactopyranose
C[C@](N)(CCC(O)=O)C(O)=O	GAM	alpha-methyl-l-glutamic acid
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N1CCC(=C[C@H](C1)Cc2ccccc2)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C	GAN	2-[3-benzyl-5-(1-alanyl-aminoethyl)-2,3,6,7-tetrahydro-1h-azepin-1-yl]-1-oxopropyl-valinyl-valine-methylester
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3O	GAO	guanine arabinose-5'-phosphate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P]([O-])(=O)OC(=O)C[NH3+])[C@@H](O)[C@H]3O	GAP	glycyl-adenosine-5'-phosphate
OCCCCC=O	GAQ	5-hydroxypentanal
NCC(=O)N[C@@H]1O[C@H](CO[P]([O-])([O-])=O)[C@@H](O)[C@H]1O	GAR	glycinamide ribonucleotide
OC(=O)CN=C(NC(c1ccccc1)c2ccccc2)Nc3ccc(cc3)C#N	GAS	n-(p-cyanophenyl)-n'-diphenylmethyl-guanidine-acetic acid
Nc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	GAT	4-aminophenyl alpha-d-galactopyranoside
N[C@H](CO)CCC(O)=O	GAU	(4s)-4-amino-5-hydroxypentanoic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](S)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	GAV	guanosine-5'-rp-alpha-thio-triphosphate
CN1CCN(CC1)c2cc(c(cn2)N(C)C(=O)C(C)(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc4C	GAW	2-[3,5-bis(trifluoromethyl)phenyl]-~{n},2-dimethyl-~{n}-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide
O=C(Nc1sccn1)Nc2cccc(c2)[S](=O)(=O)N3CCN(CC3)c4ccccn4	GAX	1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea
COc1ccn2c(cc(C(=O)Nc3cccc(c3F)c4cnn(C)c4)c2c1)C(C)=O	GAY	3-ethanoyl-~{n}-[2-fluoranyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxy-indolizine-1-carboxamide
COc1ccc(cc1OC)C(=O)/C=[SH]/C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	GAZ	l-gamma-glutamyl-3-{(e)-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-lambda~4~-sulfanyl}-l-alanylglycine
C[P](O)(O)=O	GB	methylphosphonic acid ester group
CCC1=C(C)C2=NC1=Cc3n4[Mg][N@@]5C(=C2)C(=C(CCC(=O)OC\C=C(/C)CC\C=C(C)\CCC=C(C)C)C5=C6[C@H](C(=O)OC)C(=O)C7=C(C)C(=Cc4c(CC)c3C)N=C67)C	GB0	bacteriochlorophyll g'
OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c2ccccc2	GB1	(2r,3r,4s)-2-({[(1r)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol
OC[C@@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c2ccccc2	GB2	(2r,3r,4s)-2-({[(1s)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol
C[C@H]1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O	GB3	(2r,3r,4s,5r)-2-({[(1r)-2-hydroxy-1-phenylethyl]amino}methyl)-5-methylpyrrolidine-3,4-diol
ONC(=O)\C=C\c1ccc(Cl)cc1Cl	GB4	(2e)-3-(2,4-dichlorophenyl)-n-hydroxyacrylamide
ONC(=O)\C=C\c1ccc(Cl)cc1	GB5	(2e)-3-(4-chlorophenyl)-n-hydroxyacrylamide
OC[C@H](NC[C@H]1NC(=O)[C@H](O)[C@@H]1O)c2ccccc2	GB6	(3r,4r,5r)-3,4-dihydroxy-5-({[(1r)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidin-2-one
CN1[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@@H](O)C1=O	GB7	(3r,4r,5r)-3,4-dihydroxy-5-({[(1r)-2-hydroxy-1-phenylethyl]amino}methyl)-1-methylpyrrolidin-2-one
Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc4ccc5ncccc5c4)nc12	GB8	(2r,3r,4s,5r)-2-(6-amino-8-((quinolin-7-ylmethyl)amino)-9h-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Fc1ccc(cc1)C(=O)Nc2ccc(Cl)nc2	GB9	n-(6-chloranylpyridin-3-yl)-4-fluoranyl-benzamide
Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Br)nc12	GBA	8-bromoadenosine
N[C@@H]1CCCC(=C1)C(O)=O	GBC	gabaculine
OC(=O)c1nsnc1O	GBD	4-hydroxy-1,2,5-thiadiazole-3-carboxylic acid
OC[C@H]1O[C@@H](OCCN2CCN(CCC[S](O)(=O)=O)CC2)[C@H](O)[C@@H](O)[C@@H]1O	GBE	3-{4-[2-(beta-d-glucopyranosyloxy)ethyl]piperazin-1-yl}propane-1-sulfonic acid
CCC1=C(C)C2=NC1=Cc3n4[Mg][N@]5C(=C2)C(=C(CCC(=O)OC\C=C(\C)CC\C=C(/C)CCC=C(C)C)C5=C6[C@@H](C(=O)OC)C(=O)C7=C(C)C(=Cc4c(CC)c3C)N=C67)C	GBF	bacteriochlorophyll g
N[C@@H](CCCCNC(=N)CCl)C(O)=O	GBG	n~6~-[(1e)-2-chloroethanimidoyl]-l-lysine
OC[C@H]1O[C@@H](OCCN2CCN(CC2)CC[S](O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O	GBH	2-{4-[2-(beta-d-glucopyranosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid
N[C@@H](CCC(=O)N[C@@H](CSCc1cccc(I)c1)C(=O)NCC(O)=O)C(O)=O	GBI	s-(3-iodobenzyl)glutathione
CC1(C)Oc2ccc3C[C@@H](COc3c2C=C1)c4ccc(O)cc4O	GBJ	4-[(3r)-8,8-dimethyl-3,4-dihydro-2h,8h-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol
COc1ccccc1CN[C@H]2CCCN[C@H]2c3ccccc3	GBK	(2~{s},3~{s})-~{n}-[(2-methoxyphenyl)methyl]-2-phenyl-piperidin-3-amine
O=C1CCCO1	GBL	gamma-butyrolactone
COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3	GBM	5-chloro-n-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide
NCC1(CCCCC1)CC(O)=O	GBN	[1-(aminomethyl)cyclohexyl]acetic acid
C\C(CC\C=C(/C)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)=C/CO[P@](O)(=O)O[P](O)(O)=O	GBO	(2e,6e)-3,7-dimethyl-8-({5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)octa-2,6-dien-1-yl trihydrogen diphosphate
N[C@@H](CCC(=O)N[C@@H](CS[C@H](O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O	GBP	s-(n-hydroxy-n-bromophenylcarbamoyl)glutathione
C[C@@H](O[C@H]1OCCN(CC2=NC(=O)NN2)[C@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F	GBQ	5-[[(2~{r},3~{s})-2-[(1~{r})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@H](Br)[P](O)(O)=O)O3	GBR	5'-o-[(r)-{[(s)-[(r)-bromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine
NC(=N)Nc1ccc(cc1)C(O)=O	GBS	4-carbamimidamidobenzoic acid
Cc1nc(N)cc2OCC/C=C/CCCOc3cc(Cn4cccn4)ccc3Cn5cc(cn5)C(=O)NCc12	GBT	(8e)-3-amino-1-methyl-15-[(1h-pyrazol-1-yl)methyl]-7,10,11,12,24,25-hexahydro-6h,18h,23h-19,22-(metheno)pyrido[4,3-j][1,9,13,17,18]benzodioxatriazacyclohenicosin-23-one
CN1CCc2c(Cl)c(O)c(O)cc2[C@@H](C1)c3cccc(C)c3	GBU	(1s)-6-chloranyl-3-methyl-1-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
O=C(CCCC[C@@H]1CCSS1)NCCOc2ccc(CC3=[SH]C(=O)NC3=O)cc2	GBV	n-(2-{4-[(2,4-dioxo-3,4-dihydro-2h-1lambda~4~,3-thiazol-5-yl)methyl]phenoxy}ethyl)-5-[(3r)-1,2-dithiolan-3-yl]pentanamide
COc1cc(cc(OC)c1CN2CCN(CCOCCOCC(=O)NC(C(=O)N3CC(O)CC3C(=O)NCc4ccc(cc4)c5scnc5C)C(C)(C)C)CC2)C6=CN(C)C(=O)c7cnccc67	GBW	(2~{s},4~{s})-1-[(2~{s})-2-[2-[2-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxidanylidene-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{n}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1[C@@H](O)C(=O)C(=O)c2cc3ccc4cccc5ccc(c12)c3c45)C(=O)NCC(O)=O)C(O)=O	GBX	2-amino-4-[1-(carboxymethyl-carbamoyl)-2-(9-hydroxy-7,8-dioxo-7,8,9,10-tetrahydro-benzo[def]chrysen-10-ylsulfanyl)-ethylcarbamoyl]-butyric acid
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)N(CCNC(=O)c1ccc(F)nc1)c2ccccc2)C(O)=O)C(O)=O	GBZ	(2~{s})-2-[[(2~{s})-6-[2-[(6-fluoranylpyridin-3-yl)carbonylamino]ethyl-phenyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2CCC[C@H]4COc5cc(cc6nc(NC(=O)c7cc(C)nn7CC)n4c56)C(N)=O)C(N)=O	GC0	(3s,4s)-4-(3-{5-carbamoyl-2-[(1-ethyl-3-methyl-1h-pyrazole-5-carbonyl)amino]-7-methoxy-1h-benzimidazol-1-yl}propyl)-2-[(1-ethyl-3-methyl-1h-pyrazole-5-carbonyl)amino]-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide
O[C@H]1CO[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	GC1	2,6-anhydro-l-gulonic acid
CC(=O)N[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O	GC2	6-acetamido-6-deoxy-castanospermine
OC[C@H]1O[C@@H]2OC(=N[C@@H]2[C@@H](O)[C@@H]1O)CO	GC3	(3ar,5r,6s,7r,7ar)-2,5-bis(hydroxymethyl)-5,6,7,7a-tetrahydro-3ah-pyrano[3,2-d][1,3]oxazole-6,7-diol
O[C@H]1C[C@H](O[C@@H](O)[C@@H]1O)C(O)=O	GC4	4-deoxy-beta-d-glucopyranuronic acid
CCC\C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	GC5	s-[2-[3-[[(2r)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (z)-hex-2-enethioate
N[C@@H]1CCCN(C1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5	GC6	[(3r)-3-azanylpiperidin-1-yl]-[1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indol-3-yl]methanone
NCCCCCCCNC(N)N	GC7	1-guanidinium-7-aminoheptane
Clc1ccc(OCC(=O)Nc2ccc(CN3CCCCC3)cc2)c(Cl)c1	GC8	2-(2,4-dichlorophenoxy)-n-[4-(1-piperidinylmethyl)phenyl]acetamide
OC[C@@H](O)[C@H](O)[C@@H]1OC(=C[C@H](O)[C@H]1NC(=O)CO)C(O)=O	GC9	2,6-anhydro-3,5-dideoxy-5-[(hydroxyacetyl)amino]-d-glycero-l-altro-non-2-enonic acid
CCOCN1C(=O)NC(=O)C(=C1Cc2cc(C)cc(C)c2)C(C)C	GCA	6-(3',5'-dimethylbenzyl)-1-ethoxymethyl-5-isopropyluracil
O[C@H]1[C@H](O)[C@H](OC(=O)[C@@H]1O)C(O)=O	GCB	(2s,3s,4s,5r)-3,4,5-trihydroxy-6-oxo-oxane-2-carboxylic acid
C[C@H]1CN(CCN1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5	GCC	[1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indol-3-yl]-[(3s)-3-methylpiperazin-1-yl]methanone
O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O	GCD	4-deoxy-alpha-l-threo-hex-4-enopyranuronic acid
CON(C)C(=O)N1N=C(S[C@@]1(CCCN)c2ccccc2)c3cc(F)ccc3F	GCE	(2~{s})-2-(3-azanylpropyl)-5-[2,5-bis(fluoranyl)phenyl]-~{n}-methoxy-~{n}-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3cccc(CCC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N	GCF	3-[3-[3-[(4~{s})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{h}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O	GCG	bis(gamma-glutamyl-cysteinyl-glycinyl)spermidine
C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	GCH	glycocholic acid
COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCN4CCOCC4)cc3)c5ccccc25	GCI	n-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-morpholin-4-yl-propanamide
NC(=[NH2+])NCCOc1cccc2OC3=CN([C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4)C(=O)N=C3Nc12	GCK	phosphoric acid 9-(2-guanidinoethoxy-3-(2-deoxy-beta-d-erythropentofuranosyl))-3h-pyrimido-[5,4-b][1,4]-benzooxazin-2-one]-5'-ester
CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1	GCL	1-cyclohexyl-2-amino-3,4-dihydroxy-6-methylheptane
CC(=O)CN	GCM	glycylmethylene group
N[C@@H]1C[C@H](O)[C@@H](CO)O[C@@H]1O	GCN	2-amino-2,3-dideoxy-alpha-d-glucoyranose
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O	GCO	d-gluconic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O	GCP	phosphomethylphosphonic acid guanylate ester
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)C2(F)F	GCQ	gemcitabine diphosphate
CC1=O|[Ga]2|345|O=C(C)[N@](CCC[C@@H]6NC(=O)[C@H](CCC[N@](O2)C(=O|3)C)NC(=O)[C@H](CCC[N@@]1O4)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC6=O)O5	GCR	gallichrome
N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	GCS	2-amino-2-deoxy-beta-d-glucopyranose
O[C@H]1CO[C@@H](C[C@@H]1O)C(O)=O	GCT	2,6-anhydro-3-deoxy-l-xylo-hexonic acid
O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	GCU	alpha-d-glucopyranuronic acid
CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1C(O)=O	GCV	4-o-methyl-alpha-d-glucopyranuronic acid
CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(O)=O	GCW	4-o-methyl-beta-d-glucopyranuronic acid
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	GCY	n-[(2s,3r)-1-(beta-d-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]tetracosanamide
Cc1ccc(cc1)[S](=O)(=O)NC(=O)NN2C[C@H]3CCC[C@H]3C2	GCZ	n-[(3ar,6as)-hexahydrocyclopenta[c]pyrrol-2(1h)-ylcarbamoyl]-4-methylbenzenesulfonamide
[Gd]	GD	gadolinium atom
CCOCc1nc(I)c(n1CC(C)(C)O)c2ccccc2	GD0	1-[2-(ethoxymethyl)-4-iodanyl-5-phenyl-imidazol-1-yl]-2-methyl-propan-2-ol
NC1=Nc2[nH]cc(C=N)c2C(=O)N1	GD1	2-amino-5-[(z)-iminomethyl]-3,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-one
CCn1nc(C)cc1C(=O)Nc2nc3cc(cc4OC[C@H](CC=C)n2c34)C(N)=O	GD2	(3s,4s)-2-[(1-ethyl-3-methyl-1h-pyrazole-5-carbonyl)amino]-4-(prop-2-en-1-yl)-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide
[Gd+3]	GD3	gadolinium ion
Cc1c(C)c2O[C@](C)(CCc2c(C)c1O)COc3ccc(C[C@@H]4SC(=O)NC4=O)cc3	GD4	(5s)-5-[(4-{[(2r)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2h-1-benzopyran-2-yl]methoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione
Cc1n(ncc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)C5CCNCC5	GD5	5-chloranyl-4-imidazo[1,2-a]pyridin-3-yl-n-(5-methyl-1-piperidin-4-yl-pyrazol-4-yl)pyrimidin-2-amine
C[C@@H](O[P@H](C)=O)C(C)(C)C	GD7	(1r)-1,2,2-trimethylpropyl (r)-methylphosphinate
C[C@@H](O[P@@H](C)=O)C(C)(C)C	GD8	(1r)-1,2,2-trimethylpropyl (s)-methylphosphinate
C[S](=O)(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5cccc6[nH]ncc56	GD9	2-(1h-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-yl-thieno[3,2-d]pyrimidine
N[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO	GDA	4-amino-4-deoxy-beta-d-glucopyranose
N[C@@H](CCC(=O)N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O	GDB	1-(s-glutathionyl)-2,4-dinitrobenzene
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O	GDC	guanosine-5'-diphosphate-beta-l-galactose
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O	GDD	guanosine-5'-diphosphate-alpha-d-mannose
OC(=O)c1cc(O)c(O)c(O)c1	GDE	3,4,5-trihydroxybenzoic acid
CCC1=C[C@@H]2C[N@](C1)Cc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC	GDF	vinorelbine
NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2N1	GDG	gdp-alpha-d-glucose
COc1cccc(OCc2cc(C)ccn2)c1c3ccc4CCNCCc4c3	GDH	7-[2-methoxy-6-[(4-methylpyridin-2-yl)methoxy]phenyl]-2,3,4,5-tetrahydro-1~{h}-3-benzazepine
N=C[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3CCCCN3	GDI	(2s)-n-[(2s)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]piperidine-2-carboxamide
CCN1CCN(CC1)CC(=O)Nc2ccc(cc2)[S](=O)(=O)N(CC(N)=O)c3ccc(N(CC(N)=O)[S](=O)(=O)c4ccc(OC)cc4)c5ccccc35	GDJ	n-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-2-(4-ethylpiperazin-1-yl)ethanamide
Cc1ccc(cc1)c2ncccc2OCc3ccccn3	GDK	2-(4-methylphenyl)-3-(pyridin-2-ylmethoxy)pyridine
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O	GDL	2-(acetylamido)-2-deoxy-d-glucono-1,5-lactone
CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(=C\[C@H](C)[C@H]1O)C)C)C2=O	GDM	geldanamycin
N[C@@H](CCC(=O)N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O	GDN	glutathione s-(2,4 dinitrobenzene)
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)C[C@H]3O	GDO	3'-deoxy-guanosine 5'-monophosphate
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	GDP	guanosine-5'-diphosphate
OC[C@H]1C[C@@H]2N[C@@H]2[C@@H](O)[C@@H]1O	GDQ	(1~{s},2~{r},3~{r},4~{r},6~{s})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol
C[C@H]1O[C@H](O[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)[C@@H](O)[C@@H]1O	GDR	guanosine-5'-diphosphate-rhamnose
N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O	GDS	oxidized glutathione disulfide
CCCCCCC/C=C/C=C/C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1C[C@@H](O)CCNC(=O)/C=C/[C@H](C)NC1=O	GDT	(2e,4e)-n-[(2s,3r)-3-hydroxy-1-[[(3z,5s,8s,10s)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-ox obutan-2-yl]dodeca-2,4-dienamide
OC[C@H]1O[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@H]1O	GDU	galactose-uridine-5'-diphosphate
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)[n+]2cc([nH]c12)C(=O)Nc3ccccc3	GDV	(5r,6r,7r,8s)-8-(acetylamino)-6,7-dihydroxy-5-(hydroxymethyl)-n-phenyl-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2-carboxamide
CCN(CC)CCn1c2CCCC(=O)c2c3C(=O)c4ccccc4c13	GDW	5-[2-(diethylamino)ethyl]-7,8-dihydro-6~{h}-indeno[1,2-b]indole-9,10-dione
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)C(O)=O)[C@@H](O)[C@H]3O	GDX	guanosine 5'-(trihydrogen diphosphate), p'-d-mannopyranosyl ester
O=C1NC(=O)/C(S1)=C/c2ccc(OCCc3sccc3)cc2	GDY	(5z)-5-({4-[2-(thiophen-2-yl)ethoxy]phenyl}methylidene)-1,3-thiazolidine-2,4-dione
CN1CCN(CC1)C2=CN3C(=O)C=C(N=C3C=C2)c4cn5cc(C)nc5c(F)c4	GDZ	2-(8-fluoranyl-2-methyl-imidazo[1,2-a]pyridin-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
CCCCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	GE0	[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3r)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(2-oxidanylideneheptadecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate
NC[C@@H]1CC[C@@H](N)[C@@H](O)O1	GE1	2,6-diamino-2,3,4,6-tetradeoxy-alpha-d-erythro-hexopyranose
N[C@@H]1C[C@H](N)C[C@H](O)C1	GE2	3,5-diamino-cyclohexanol
CN[C@@H]1[C@@H](O)[C@@H](O)OC[C@]1(C)O	GE3	3-deoxy-4-c-methyl-3-(methylamino)-beta-l-arabinopyranose
COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3sc(N=Nc4ccccc4)nc3c5ccc(F)cc5)c1	GE5	3-(2,5-dimethoxyphenyl)-~{n}-[4-[4-(4-fluorophenyl)-2-[(~{e})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide
NC(=O)C1=NC(=CN([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O)F	GE6	[[(2~{r},3~{s},4~{r},5~{r})-5-(3-aminocarbonyl-5-fluoranyl-2-oxidanylidene-pyrazin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Cc1ccc(cc1)c2c3ccccc3nc(C)c2[C@H](OC(C)(C)C)C(O)=O	GE7	(2s)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid
CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCS	GE8	2-(4-chloranylphenoxy)-2-methyl-~{n}-(3-sulfanylpropyl)propanamide
NC(=O)c1cc(I)cc(I)c1I	GE9	2,3,5-tris(iodanyl)benzamide
O=CCCN1CCN(CCC=O)CC1	GEB	3-[4-(3-oxidanylidenepropyl)piperazin-1-yl]propanal
COc1cc(ccc1O)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c4ccc(O)c(OC)c4	GEC	4-[(3s,3ar,6s,6ar)-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol
CCN1CCN(CC1)CCC(=O)Nc2ccc(cc2)[S](=O)(=O)N(CC(N)=O)c3ccc(N(CC(N)=O)[S](=O)(=O)c4ccc(OC)cc4)c5ccccc35	GED	n-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide
CCOC(=O)CN	GEE	ethyl glycinate
COc1cc(ccc1O)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c4ccc(O)c(OC)c4	GEF	4-[(3r,3as,6r,6as)-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol
C\C=C(N)/CCC(O)=O	GEG	(4e)-4-aminohex-4-enoic acid
CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCS	GEH	2-(4-chloranylphenoxy)-2-methyl-~{n}-(2-sulfanylethyl)propanamide
Cc1nc(C)c(c2ccc(OCCc3ccc(F)cc3)cc2)c(N4CCC(C)(C)CC4)c1[C@H](OC(C)(C)C)C(O)=O	GEI	(2s)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid
CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[C@@H]3C(=O)NCCc4oncc4	GEJ	(2r)-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1h-pyrrol-2-yl)-1,3-thiazol-2-yl]-n-[2-(1,2-oxazol-5-yl)ethyl]piperazine-2-carboxamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C[S@+](CC[C@H]([NH3+])C([O-])=O)CC([O-])=O)[C@@H](O)[C@H]3O	GEK	(2s)-4-[{[(2s,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(carboxylatomethyl)sulfonio]-2-ammoniobutanoate
CCCCCCCCOC[C@H](CO[P@@](O)(=O)OCCN)O[P@](O)(=O)CCCCCCC	GEL	1-o-octyl-2-heptylphosphonyl-sn-glycero-3-phosphoethanolamine
NC(=N)NCCS[C@@H](CC(O)=O)C(O)=O	GEM	(2-guanidinoethylmercapto)succinic acid
Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O	GEN	genistein
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F	GEO	gemcitabine
C[N+]1(CCCCC1)CCc2ccc(NC(=O)CCCC(O)=O)cc2	GEP	n-methyl-n-(para-glutaramidophenyl-ethyl)-piperidinium ion
O=C(N1CCN(CC1)C2c3ccccc3c4ccccc24)c5ccc6[nH]ccc6c5	GEQ	5-{[4-(9h-fluoren-9-yl)piperazin-1-yl]carbonyl}-1h-indole
C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C	GER	geran-8-yl geran
CC(C)C[C@H](NC(=O)c1cc(nn1C)C(C)(C)C)C(=O)N(C)N(C)C#N	GES	3-tert-butyl-n-[(2s)-1-(2-cyano-1,2-dimethylhydrazinyl)-4-methyl-1-oxopentan-2-yl]-1-methyl-1h-pyrazole-5-carboxamide (non-preferred name)
CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O	GET	geneticin
CN1NC(=C(C1=O)C(=O)c2ccc3N(C)C(=O)N(C(=O)c3c2C)c4cccc(Cl)c4)C	GEU	3-(3-chlorophenyl)-6-[(2,5-dimethyl-3-oxidanylidene-1~{h}-pyrazol-4-yl)carbonyl]-1,5-dimethyl-quinazoline-2,4-dione
Cc1oc(nc1CCC(=O)c2ccc(cc2)\C=C\3SC(=O)NC\3=O)c4ccccc4	GEV	(5z)-5-({4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl}methylidene)-1,3-thiazolidine-2,4-dione
COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3n(C)c(N=Nc4ccc(F)cc4)nc3c5ccc(F)cc5)c1	GEW	3-(2,5-dimethoxyphenyl)-~{n}-[4-[5-(4-fluorophenyl)-2-[(~{e})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide
CSc1ccccc1N2CCNCC2	GEX	1-(2-methylsulfanylphenyl)piperazine
CCCCCCCCC\C=C/C(O)=O	GEY	(2z)-dodec-2-enoic acid
COc1cc2nccc(Nc3[nH]nc(C)c3C)c2cc1[S](=O)(=O)C(C)(C)C	GEZ	6-~{tert}-butylsulfonyl-~{n}-(3,4-dimethyl-1~{h}-pyrazol-5-yl)-7-methoxy-quinolin-4-amine
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F	GF0	2'-deoxy-2'-fluoroguanosine
C[C@H](N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)C(O)=O	GF1	(2s)-2-[(3ar,4r,7s,7as)-1,3-dioxooctahydro-2h-4,7-methanoisoindol-2-yl]propanoic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3F	GF2	2'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate)
C1CC2(CCN1)OCc3ccccc23	GF3	spiro[1h-2-benzofuran-3,4'-piperidine]
CCC1=C(C)NN(C1=O)c2[nH]nnn2	GF4	4-ethyl-5-methyl-2-(1h-tetrazol-5-yl)-1,2-dihydro-3h-pyrazol-3-one
N[C@@H](CCC(=O)N[C@@H](CSCC[S](F)(=O)=O)C(=O)NCC(O)=O)C(O)=O	GF5	(2s)-2-azanyl-5-[[(2r)-3-(2-fluorosulfonylethylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
NC(=O)Nc1cccc(c1)C(F)(F)F	GF6	1-[3-(trifluoromethyl)phenyl]urea
CC(=O)c1ccc(cc1)N2C[C@H](CC2=O)C(O)=O	GF7	(3s)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SCCNC(=O)Cc1ccc(Cl)c(Cl)c1	GF8	2-(3,4-dichlorophenyl)-~{n}-(2-sulfanylethyl)ethanamide
CCCC1=Nc2nc(CNc3ccc(Cl)cc3)nn2C(=O)C1	GF9	2-[[(4-chlorophenyl)amino]methyl]-5-propyl-6h-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
Clc1ccc(OCC(=O)Nc2ccccc2)c(c1)C(=O)c3ccccc3	GFA	2-[4-chloro-2-(phenylcarbonyl)phenoxy]-n-phenylacetamide
C[C@@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)[C@H](O)[C@@H]1O	GFB	guanosine-5'-diphosphate-beta-l-fucopyranose
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@@](F)(Cl)[P](O)(O)=O)O3	GFC	5'-o-[(s)-{[(s)-[(s)-chloro(fluoro)phosphonomethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine
COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(N)cc3)c4ccccc24	GFD	2-[(4-aminophenyl)sulfonyl-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]amino]ethanamide
CC1(C)N=C(N)N=C(N)N1c2ccc(Cl)c(Cl)c2	GFE	1-(3,4-dichlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)C(F)(F)[P](O)(O)=O)O3	GFF	2'-deoxy-5'-o-[({[difluoro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]guanosine
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)[C@H](F)[P](O)(O)=O)O3	GFH	2'-deoxy-5'-o-[(r)-{[(r)-[(r)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
CN(C)C(=O)c1cc(CCCOc2ccc(cc2C)c3noc(n3)C(F)(F)F)on1	GFI	n,n-dimethyl-5-(3-{2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy}propyl)-1,2-oxazole-3-carboxamide
Cc1nc2c(cc(cc2c3[nH]cnn3)c4ccnc(N)c4F)n1c5ccnc6c(F)ccc(F)c56	GFJ	4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4h-1,2,4-triazol-3-yl)-1h-benzimidazol-6-yl]-3-fluoropyridin-2-amine
COc1ccc2nc(sc2c1)c3noc(n3)C4CCN(CC4)C(=O)CCC(F)(F)F	GFK	4,4,4-tris(fluoranyl)-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F	GFL	2-amino-9-(2-deoxy-2-fluoro-5-o-phosphono-beta-d-arabinofuranosyl)-1,9-dihydro-6h-purin-6-one
C[C@@](F)([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N	GFM	2'-deoxy-5'-o-[(s)-{[(s)-[(1r)-1-fluoro-1-phosphonoethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
COc1c(N2CCN[C@@H](C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(O)=O	GFN	1-cyclopropyl-6-fluoro-8-methoxy-7-[(3s)-3-methylpiperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CC(C)(C)c1ccc(cc1)c2nn3C(=O)CC(=Nc3n2)CNc4ccc5ccccc5n4	GFO	2-(4-tert-butylphenyl)-5-[(quinolin-2-ylamino)methyl]-6h-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
OC[C@H]1O[C@H](O[P](O)(O)=O)[C@H](F)[C@@H](O)[C@@H]1O	GFP	2-deoxy-2-fluoro-1-o-phosphono-alpha-d-glucopyranose
CC(C)CCCc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F	GFQ	4-[2-(4-methylpentyl)-1,3-thiazol-4-yl]-~{n}-[3,3,3-tris(fluoranyl)propyl]benzamide
COc1cc(C[C@@H]2CO[C@H]([C@@H]2CO)c3ccc(O)c(OC)c3)ccc1O	GFR	4-[[(3s,4s,5r)-4-(hydroxymethyl)-5-(3-methoxy-4-oxidanyl-phenyl)oxolan-3-yl]methyl]-2-methoxy-phenol
OC(=O)c1ccccc1C(=O)[C@@H]2[C@H](Sc3ccccc23)c4csc5ccccc45	GFS	2-[(2s,3r)-2,3-dihydro[2,3'-bi-1-benzothiophene]-3-carbonyl]benzoic acid
C[P@](=O)(OC[C@H](N)C(O)=O)OC1CCCCC1	GFT	(2s)-2-azanyl-3-[cyclohexyloxy(methyl)phosphoryl]oxy-propanoic acid
COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c3ccc(O)c(OC)c3)ccc1O	GFU	4-[[(3r,4r,5s)-4-(hydroxymethyl)-5-(3-methoxy-4-oxidanyl-phenyl)oxolan-3-yl]methyl]-2-methoxy-phenol
C[C@H](O)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1	GFV	hydroxy pioglitazone (m-iv)
CCOC(=O)Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NCCC(C)C	GFW	ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]ethanoate
COC(=O)C1=C(F)C(C)(C)N(O)C1(C)C	GFX	methyl 4-fluoro-1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1h-pyrrole-3-carboxylate, radical
CC(C)N1CCC2(CC1)CC(=O)c3cc(ccc3O2)c4ccc(cc4)C(=O)Nc5ccccc5	GFZ	4-(4-oxidanylidene-1'-propan-2-yl-spiro[3~{h}-chromene-2,4'-piperidine]-6-yl)-~{n}-phenyl-benzamide
NCC(=O)NCC(O)=O	GG0	2-(2-azanylethanoylamino)ethanoic acid
CN1C(=O)N(Cc2ccc(cc2)C(O)=O)C(=O)c3cc(ccc13)C#CCc4ccccc4	GG1	4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,4-dihydroquinazolin-3(2h)-yl]methyl}benzoic acid
COc1ccc(cc1)n2nc(C(N)=O)c3CCN(C(=O)c23)c4ccc(cc4)N5CCCCC5=O	GG2	1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxamide
CN(CCCCc1ccccc1)CCC(O)([P](O)(O)=O)[P](O)(O)=O	GG3	{1-hydroxy-3-[methyl(4-phenylbutyl)amino]propane-1,1-diyl}bis(phosphonic acid)
CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]3C=C(C=N3)[N+]([O-])=O)C4CCCCC4)C(C)(C)C)[C@@H](O)C(=O)NC5CC5	GG4	(2s,3as,7as)-1-[(2s)-2-{[(2s)-2-cyclohexyl-2-({[(2r)-4-nitro-2h-pyrrol-2-yl]carbonyl}amino)acetyl]amino}-3,3-dimethylbutanoyl]-n-{(1s)-1-[(1r)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]butyl}octahydro-1h-indole-2-carboxamide
Fc1ccc(cc1)c2n[nH]cc2c3ccncc3	GG5	4-[3-(4-fluorophenyl)-1h-pyrazol-4-yl]pyridine
C[C@H](O)[C@@H](O)[P](O)(O)=O	GG6	[(1s,2s)-1,2-dihydroxypropyl]phosphonic acid
C[C@H](N)[P](O)(O)=O	GG7	[(1r)-1-aminoethyl]phosphonic acid
FC(F)(F)CCN[S](=O)(=O)c1ccccc1	GG8	~{n}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide
O[C@H]1[C@@H](CC(=C[C@H]1O[P](O)(O)=O)C(O)=O)O[C@](O[P](O)(O)=O)(C(F)F)C(O)=O	GG9	(3r,4s,5r)-5-[(1r)-1-carboxy-2,2-difluoro-1-(phosphonooxy)ethoxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid
C[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NC[P@@](=O)(CCCCNCCCCN)O[P](O)(O)=O	GGA	d-gamma-glutamyl-n-{[(r)-{4-[(4-aminobutyl)amino]butyl}(phosphonooxy)phosphoryl]methyl}-d-alaninamide
N[C@@H](CCONC(N)=N)C(O)=O	GGB	l-canavanine
N[C@@H](CCC(=O)N[C@@H](CSCc1cccc2ccccc12)C(=O)NCC(O)=O)C(O)=O	GGC	1-menaphthyl glutathione conjugate
CCCCCCCC/C=C/CCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)COC(=O)CCCCCCC\C=C\CCCCCCCC	GGD	nonadec-10-enoic acid 2-[3,4-dihydroxy-6-hydroxymethyl-5-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy]-1-octadec-9-enoyloxymethyl-ethyl ester
COc1ccccc1O[C@H](CO)[C@@H](O)c2ccc(O)c(OC)c2	GGE	(1s,2r)-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3F)n6cnc7C(=O)NC(=Nc67)N	GGF	2-azanyl-9-[(1~{r},6~{r},8~{r},9~{r},10~{r},15~{r},17~{r},18~{r})-17-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-1~{h}-purin-6-one
NCC(=O)NCC(=O)NCC(O)=O	GGG	glycylglycylglycine
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)C[P](O)(O)=O)O3	GGH	2'-deoxy-5'-o-(hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)guanosine
NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CC(=O)Nc5ccc(C[C@@H](N[S](=O)(=O)c6ccccc6)C(=O)N2)cc5)cc3)cc1	GGI	(5s,8r,18s,21r)-n-{[4-(aminomethyl)phenyl]methyl}-21-[(benzenesulfonyl)amino]-3,11,20-trioxo-2,5,8,12,19-pentaazatetracyclo[21.2.2.2~5,8~.2~13,16~]hentriaconta-1(25),13,15,23,26,28-hexaene-18-carboxamide
COc1ccc(cc1)c2n[nH]c(N)c2c3cccc(c3)c4cccc(N)c4	GGJ	4-(3'-amino[1,1'-biphenyl]-3-yl)-3-(4-methoxyphenyl)-1h-pyrazol-5-amine
C[S](=O)(=O)NCC#Cc1ccc(cc1)[S](=O)(=O)NCCC(F)(F)F	GGK	4-[3-(methylsulfonylamino)prop-1-ynyl]-~{n}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide
N[C@@H](CCC(O)=O)C(O)=O	GGL	gamma-l-glutamic acid
CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N	GGM	3'-o-(n-methylanthraniloyl)-beta:gamma-imidoguanosine-5'-triphosphate
CCCc1cc(ccn1)c2scc(n2)c3ccc(cc3)C(=O)NCCC(F)(F)F	GGN	4-[2-(2-propylpyridin-4-yl)-1,3-thiazol-4-yl]-~{n}-[3,3,3-tris(fluoranyl)propyl]benzamide
N[C@H]1CN(CCc2ccc3OCOc3c2)C(=O)C[C@@H]1c4cc(F)c(F)cc4F	GGO	(4r,5r)-5-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
Oc1cc(cc(O)c1O)C(=O)OC[C@@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@@H]2OC(=O)c6cc(O)c(O)c(O)c6	GGP	beta-1,2,3,4,6-penta-o-galloyl-d-glucopyranose
CC(=O)c1c(C)[nH]c(c1CCC(F)(F)F)c2csc(n2)N3CCNCC3	GGQ	1-[2-methyl-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-4-[3,3,3-tris(fluoranyl)propyl]-1~{h}-pyrrol-3-yl]ethanone
CC(C)=CCCC(/C)=C/CC/C(C)=C/CCC(\C)=C/CS[P](O)(=O)O[P](O)(O)=O	GGS	phosphonooxy-[(10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-phosphinic acid
COC(OC)[C@]12O[C@@H]3[C@H](O1)[C@@](O[C@H]4C[C@@H](O)[C@](O)([C@H](C)O4)C(C)=O)(Oc5c3c(C)cc6c(OC)c7[C@H](C[C@H](O)C(=O)c7c(O)c56)O[C@H]8C[C@@](C)(O)[C@H](OC(C)=O)[C@H](C)O8)[C@@]29CO9	GGT	trioxacarcin a
Nc1nnc(cc1c2ccccc2)c3ccccc3O	GGU	2-(6-amino-5-phenylpyridazin-3-yl)phenol
COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N2C=CN(Cc3cccc(n3)C(C)(C)O)C2=O)C(C)(C)C)Cc4ccc(cc4)c5ccccn5)C(C)(C)C	GGV	methyl [(1s)-1-{[(1r,3s,4s)-3-hydroxy-4-{[(2s)-2-(3-{[6-(1-hydroxy-1-methylethyl)pyridin-2-yl]methyl}-2-oxo-2,3-dihydro-1h-imidazol-1-yl)-3,3-dimethylbutanoyl]amino}-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate
COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc2ccc(cc2)c3ccccn3)C(C)(C)C	GGW	methyl [(1s,4s,5s,7s,10s)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,8,11-triazatetradec-1-yl]carbamate
COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N2C=CN(Cc3cccc(C)n3)C2=O)C(C)(C)C)Cc4ccc(cc4)c5ccccn5)C(C)(C)C	GGX	methyl [(1s)-1-{[(1r,3s,4s)-4-{[(2s)-3,3-dimethyl-2-{3-[(6-methylpyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1h-imidazol-1-yl}butanoyl]amino}-3-hydroxy-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate
C[C@@H](Oc1cc(ccc1C(N)=O)c2cc(cnc2N)c3scc(CN(C)C)c3)\C=C/C(F)(F)F	GGY	4-(2-amino-5-{4-[(dimethylamino)methyl]thiophen-2-yl}pyridin-3-yl)-2-{[(1r,2z)-4,4,4-trifluoro-1-methylbut-2-en-1-yl]oxy}benzamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[S](O)(=O)=O)[C@H]4O[P@@](O)(=O)O[C@@H]34	GGZ	(2s,3ar,4r,6r,6ar)-4-(6-amino-9h-purin-9-yl)-6-({[(r)-hydroxy(sulfooxy)phosphoryl]oxy}methyl)tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-2-ol 2-oxide
NCCO[S](O)(=O)=O	GH0	2-azanylethyl hydrogen sulfate
COc1cccc(c1)C(=O)COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2	GH1	(5s)-5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
CCOC(=O)Cc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F	GH2	ethyl 2-[4-[4-[3,3,3-tris(fluoranyl)propylcarbamoyl]phenyl]-1,3-thiazol-2-yl]ethanoate
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)C[C@H]3O	GH3	3'-deoxy-guanosine-5'-triphosphate
Fc1cnc(C=N)nc1N(CCOc2ccccc2)Cc3ccc4OCOc4c3	GH4	4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile
FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3ccccc3	GH5	4,4,4-tris(fluoranyl)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
OC(=O)c1cccnc1Nc2c(Cl)ccc(OCc3ccccc3)c2Cl	GH6	2-[[2,6-bis(chloranyl)-3-phenylmethoxy-phenyl]amino]pyridine-3-carboxylic acid
OC(=O)[C@H]1NO[C@@H]2OCC[C@H]12	GH7	(3s,3ar,6as)-hexahydrofuro[3,2-d][1,2]oxazole-3-carboxylic acid
CC(C)N1CCC2(CC1)CC(=O)c3cc(ccc3O2)c4ccc(cc4)C(=O)NCc5ccccc5	GH8	4-(4-oxidanylidene-1'-propan-2-yl-spiro[3~{h}-chromene-2,4'-piperidine]-6-yl)-~{n}-(phenylmethyl)benzamide
CC(=C)[C@@H]1CC[C@@]2(C)O[C@H]2C1	GH9	(1r,4r,6s)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane
OC[C@H](O[S]([O-])([O-])[O-])[C@H](O)CN1C[C@@H](O)[C@H](O)[C@H]1CO	GHA	1'-((1,4-dideoxy-1,4-imino-d-arabinitol)-4-n-ammonium)-1'-deoxy-l-erythritol-3'-sulfate inner salt
CC(C)Cc1cn(nn1)c2ccc(cc2)C(=O)NCCC(F)(F)F	GHB	4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]-~{n}-[3,3,3-tris(fluoranyl)propyl]benzamide
CCc1sc2N=C(N)NC(=O)c2c1Sc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O	GHC	n-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-l-glutamic acid
CC(=O)N[C@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@@H]1[C@H](O)[C@H](O)CO)C(O)=O	GHD	(2~{r},4~{s},5~{s},6~{s})-5-acetamido-4-oxidanyl-6-[(1~{r},2~{r})-1,2,3-tris(oxidanyl)propyl]-2-[[(2~{r},3~{r},4~{s},5~{r},6~{s})-3,4,5-tris(oxidanyl)-6-[(2~{r},3~{s},4~{r},5~{r})-1,2,4,5-tetrakis(oxidanyl)-6-oxidanylidene-hexan-3-yl]oxy-oxan-2-yl]methoxy]oxane-2-carboxylic acid
OC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N2CCC[C@@H]2C(O)=O	GHE	(2r)-1-[6-[(2r)-2-carboxypyrrolidin-1-yl]-6-oxidanylidene-hexanoyl]pyrrolidine-2-carboxylic acid
COc1ccn2c(cc(C(=O)Nc3cc(cc(c3F)c4cnn(c4)C5CC5)[C@H](C)O)c2c1)C(C)=O	GHF	n-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoranyl-5-[(1s)-1-oxidanylethyl]phenyl]-3-ethanoyl-7-methoxy-indolizine-1-carboxamide
N[C@@H](C[C@H](O)C(N)=O)C(O)=O	GHG	(2s,4s)-2,5-diamino-4-hydroxy-5-oxopentanoic acid (non-preferred name)
CC(=C)[C@H]1CC[C@]2(C)O[C@@H]2C1	GHI	(1s,4s,6r)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane
CSC[C@H](NC(=O)[C@@H]1NO[C@@H]2OCC[C@H]12)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C	GHJ	(3r,3ar,6as)-n-[(4r,7s,8s,10r,13s)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide
N[S](=O)(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2	GHK	4-[3-(phenylsulfonylamino)prop-1-ynyl]benzenesulfonamide
CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[C@@H]3C(=O)NCC(C)(C)C	GHL	(2~{r})-~{n}-(2,2-dimethylpropyl)-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{h}-pyrrol-2-yl)-1,3-thiazol-2-yl]piperazine-2-carboxamide
OC(=O)c1ccc(C(O)=O)c(c1)C(O)=O	GHM	benzene-1,2,4-tricarboxylic acid
CCOC(=O)Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NCCC(F)(F)F	GHN	ethyl 2-[4-[4-[3,3,3-tris(fluoranyl)propylsulfamoyl]phenyl]-1,3-thiazol-2-yl]ethanoate
C[C@H](O)[S](O)(=O)=O	GHO	(1r)-1-hydroxyethane-1-sulfonic acid
N[C@@H](C(O)=O)c1ccc(O)cc1	GHP	(2r)-amino(4-hydroxyphenyl)ethanoic acid
FC(F)(F)CCNC(=O)c1ccccc1	GHQ	~{n}-[3,3,3-tris(fluoranyl)propyl]benzamide
OC[C@H]1N\C(=N/OC(=O)Nc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O	GHR	[[(3s,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-ylidene]amino] n-(4-chlorophenyl)carbamate
NC(=N)NCCCCCC(O)=O	GHS	6-carbamimidamidohexanoic acid
COc1cc2c(cc1O)cc3N(C)CCc4cc(O)c(OC)c2c34	GHT	boldine
CCOC(=O)CCc1ccccc1OCCCOc2c(N)nc(N)nc2CC	GHU	ethyl 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoate
CN(C)c1ccc(\C=C\C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)cc1	GHV	(2s)-2-[[(e)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-n-[(2s)-1-oxidanyl-3-[(3s)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-phenyl-propanamide
Cc1sc2N=C(N)NC(=O)c2c1Sc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O	GHW	n-({4-[(2-amino-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-l-glutamic acid
OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3	GHX	(phenylmethyl) n-[(2s)-1-oxidanylidene-1-[[(2s)-1-oxidanyl-3-[(3s)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate
CC(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	GHY	propan-2-yl n-[(2s)-1-oxidanylidene-1-[[(2s)-1-oxidanyl-3-[(3s)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate
CC(C)COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	GHZ	2-methylpropyl n-[(2s)-1-oxidanylidene-1-[[(2s)-1-oxidanyl-3-[(3s)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate
Cc1[nH]c(c2CCCC(=O)c12)c3csc(n3)N4CCN(CC4)Cc5n[nH]cc5C	GI0	3-methyl-1-[2-[4-[(4-methyl-1~{h}-pyrazol-3-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one
CO[C@H](O)c1[nH]c2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)[n+]2c1	GI1	methoxycarbonyl-substituted glucoimidazole
COC(=O)Cc1[nH]c2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)[n+]2c1	GI2	methyl acetate-substituted glucoimidazole
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]c(c[n+]12)C(O)=O	GI3	carboxylate-substituted glucoimidazole
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]c(CC(O)=O)c[n+]12	GI4	methyl acetic acid-substituted glucoimidazole
CC(=O)n1cc(C(=O)Nc2cc(CO[C@H]3CCCCO3)cc(c2)C(O)=O)c4ccccc14	GI5	3-[(1-ethanoylindol-3-yl)carbonylamino]-5-[[(2s)-oxan-2-yl]oxymethyl]benzoic acid
CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C@H](C)C(N)=O	GI6	(2r)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-2-methylpropanamide
CC(=O)N1CCN(CC1)c2ccc(NC(N)=N)cc2	GI7	1-[4-(4-ethanoylpiperazin-1-yl)phenyl]guanidine
COCc1sc(cc1)c2cc(cc(c2)[C@@]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N	GI8	(4~{s})-6-azanyl-4-[3-cyano-5-[5-(methoxymethyl)thiophen-2-yl]phenyl]-3-methyl-4-propan-2-yl-2~{h}-pyrano[2,3-c]pyrazole-5-carbonitrile
C[C@H]([C@@H](NC(=O)N1CCC(CC1)N2C(=O)Nc3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)c4c[nH]c5ccccc45	GI9	tert-butyl (2s)-6-azanyl-2-[[(2r,3s)-3-(1h-indol-3-yl)-2-[[4-(2-oxidanylidene-3h-benzimidazol-1-yl)piperidin-1-yl]carbonylamino]butanoyl]amino]hexanoate
OC(=O)[C@@H](Cc1cccc(F)c1)NC(=O)c2ccc3ccccc3c2	GIA	3-fluoro-n-(naphthalen-2-ylcarbonyl)-d-phenylalanine
NCCN(CC(O)=O)C(=O)Cc1c[nH]c2ccccc12	GIC	n-(2-aminoethyl)-n-(1h-indol-3-ylacetyl)glycine
OC(=O)c1[nH]c2ccc(cc2c1)[N](=O)=O	GID	5-nitro-1h-indole-2-carboxylic acid
CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNCC3	GIE	1-[4-ethyl-2-methyl-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{h}-pyrrol-3-yl]ethanone
OC[C@H]1CNC[C@@H](O)[C@H]1O	GIF	d-galacto-isofagomine
COC(=O)Nc1[nH]c2ccc(Oc3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)cc2n1	GIG	methyl (5-{4-[({[2-fluoro-5-(trifluoromethyl)phenyl]amino}carbonyl)amino]phenoxy}-1h-benzimidazol-2-yl)carbamate
CO[P](=O)(OC)c1cnc(N[C@H]2C3CCC(CC3)[C@@H]2C(O)=O)nc1c4c[nH]c5ncc(F)cc45	GIH	(2~{s},3~{s})-3-[[5-dimethoxyphosphoryl-4-(5-fluoranyl-1~{h}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-]	GII	(2r,3r,4r,5s)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[C@@H]3C(=O)NCCC(F)(F)F	GIJ	(2~{r})-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{h}-pyrrol-2-yl)-1,3-thiazol-2-yl]-~{n}-[3,3,3-tris(fluoranyl)propyl]piperazine-2-carboxamide
CC(=O)N[C@H]1CC[C@@H](CC1)Oc2cc(cc3[nH]nc(C)c23)c4ccncc4Cl	GIK	~{n}-[4-[[6-(3-chloranylpyridin-4-yl)-3-methyl-1~{h}-indazol-4-yl]oxy]cyclohexyl]ethanamide
CC(C)CNC(=O)c1ccc(Oc2nc(Oc3cccc(c3)C(N)=N)c(F)c(N(C(C)C)C(C)C)c2F)c(c1)C(O)=O	GIL	2-{[6-{3-[amino(imino)methyl]phenoxy}-4-(diisopropylamino)-3,5-difluoropyridin-2-yl]oxy}-5-[(isobutylamino)carbonyl]ben zoic acid
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]cc[n+]12	GIM	glucoimidazole
CCCc1ccc(NC(=O)c2ccccc2NCC3=CNC(=O)C=C3)cc1C(F)(F)F	GIN	2-{[(6-oxo-1,6-dihydropyridin-3-yl)methyl]amino}-n-[4-propyl-3-(trifluoromethyl)phenyl]benzamide
O=C1CNC(=O)[C@@H]2CCCN12	GIO	cyclo-(glycine-l-proline) inhibitor
N[C@@H](CCC(=O)N[C@@H](CS[C@@H](O)N(O)c1ccc(I)cc1)C(=O)NCC(O)=O)C(O)=O	GIP	s-(n-hydroxy-n-iodophenylcarbamoyl)glutathione
Cn1c(N)nc2c1ccc3ncccc23	GIQ	3-methyl-3h-imidazo[4,5-f]quinolin-2-amine
NC[C@H](Cl)[C@@H](O)c1[nH]c(N)nc1	GIR	girodazole
CCOC(=O)[C@@H](Cl)c1ccc(NC(N)=N)cc1C(O)=O	GIS	ethyl-(2-carboxy-4-guanidinium-phenyl)-chloroacetate
CC(=O)Cn1nnc(c1COC(=O)NCc2ccccc2)c3ccccc3	GIT	[1-(2-oxopropyl)-4-phenyl-1h-1,2,3-triazol-5-yl]methyl benzylcarbamate
O=[S](=O)(N[C@H]1CCNC1)c2cccc3cnccc23	GIU	~{n}-[(3~{s})-pyrrolidin-3-yl]isoquinoline-5-sulfonamide
OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	GIV	beta-l-galactopyranose
OC(=O)C1SCCCS1	GIW	1,3-dithiane-2-carboxylic acid
CC1=C(CCC(O)=O)C2=CC3=[N@@+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N@@+]7[Ga+3]46[N@@]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C	GIX	protoporphyrin ix containing ga
COc1ccc(C[C@H](n2cc(CN[S](=O)(=O)c3sc(cc3)c4ccccn4)nn2)C(=O)NO)cc1	GIY	(2s)-n-hydroxy-3-(4-methoxyphenyl)-2-[4-({[5-(pyridin-2-yl)thiophene-2-sulfonyl]amino}methyl)-1h-1,2,3-triazol-1-yl]propanamide
CCN1CCC(CC1)CN2CCN(CC2)c3scc(n3)c4[nH]c(C)c(C(C)=O)c4CC	GIZ	1-[4-ethyl-5-[2-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2-methyl-1~{h}-pyrrol-3-yl]ethanone
N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(O)=O	GJ0	(2s)-2-azanyl-4-[[4-[2-bromanyl-4,5-bis(fluoranyl)phenoxy]phenyl]amino]-4-oxidanylidene-butanoic acid
COc1ccc(OCc2cccc(CO)n2)c(C)c1	GJ1	{6-[(4-methoxy-2-methylphenoxy)methyl]pyridin-2-yl}methanol
FC(F)(F)CCN[S](=O)(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2	GJ2	4-[3-(phenylsulfonylamino)prop-1-ynyl]-~{n}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide
C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)NN(C[C@@H]3CCNC3=O)C(C)=O	GJ3	benzyl [(2s,3r)-1-{[(2s)-1-(2-acetyl-2-{[(3s)-2-oxopyrrolidin-3-yl]methyl}hydrazinyl)-3-cyclohexyl-1-oxopropan-2-yl]amino}-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)
CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[C@@H]3C(=O)NCCCCO	GJ4	(2~{r})-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{h}-pyrrol-2-yl)-1,3-thiazol-2-yl]-~{n}-(4-oxidanylbutyl)piperazine-2-carboxamide
CC(C)Cc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F	GJ5	4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]-~{n}-[3,3,3-tris(fluoranyl)propyl]benzamide
CC(C)N[C@@H]1CCc2c(O)c(O)ccc2[C@H]1O	GJ6	(5r,6r)-6-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol
CCC(=O)N1C[C@@H]2C[C@H]1CN2c3ccc(C(N)=O)c(Oc4ccc(Oc5ccccc5)cc4)n3	GJ7	2-(4-phenoxyphenoxy)-6-[(1s,4s)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide
FC(F)(F)CCNC(=O)c1ccc(cc1)c2csc(CN[S](=O)(=O)c3ccccc3)n2	GJ8	4-[2-(phenylsulfonylaminomethyl)-1,3-thiazol-4-yl]-~{n}-[3,3,3-tris(fluoranyl)propyl]benzamide
Cc1cc2cccnc2c(N3CCC[NH+](CC3)Cc4csc(n4)N5CCC(O)CC5)c1OCCCC(O)=O	GJ9	(1r)-4-[7-(3-carboxypropoxy)-6-methylquinolin-8-yl]-1-{[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-1-ium
NC(=O)c1ccc(nc1Oc2ccc(Oc3ccccc3)cc2)N4CC[C@@H](C4)NC(=O)C=C	GJA	6-[(3s)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
O=C1CC(=O)N(CCc2ccccc2)C(=O)N1	GJB	1-(2-phenylethyl)pyrimidine-2,4,6(1h,3h,5h)-trione
CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCN(CC3)Cc4cn(CC(N)=O)nn4	GJC	2-[4-[[4-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{h}-pyrrol-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]methyl]-1,2,3-triazol-1-yl]ethanamide
CCC(=O)N[C@H]1CCN(C1)c2ncc(C(N)=O)c(N)n2	GJD	4-amino-2-[(3s)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
FC(F)(F)CCNC(=O)c1ccc(cc1)N=[N+]=[N-]	GJE	4-azido-~{n}-[3,3,3-tris(fluoranyl)propyl]benzamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P@@](S)(=O)O[C@H]4[C@H]3O)O[C@H]5n6cnc7c(N)ncnc67	GJF	(1~{r},3~{s},6~{r},8~{r},9~{r},10~{s},12~{s},15~{r},17~{r},18~{r})-8,17-bis(6-aminopurin-9-yl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecane-9,18-diol
NC(=O)c1ccc(NC2CCCCC2)nc1	GJG	6-(cyclohexylamino)pyridine-3-carboxamide
Cc1[nH]c(c2CCCC(=O)c12)c3csc(n3)N4CCNCC4	GJI	3-methyl-1-(2-piperazin-1-yl-1,3-thiazol-4-yl)-2,5,6,7-tetrahydroisoindol-4-one
CC(C)(C)NC(=O)c1ccc(Nc2nc(ccc2C(N)=O)N3CC[C@@H](C3)NC(=O)C=C)cc1	GJJ	6-[(3s)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide
COc1cc(/C=C/C(C)=O)ccc1O	GJK	(~{e})-4-(3-methoxy-4-oxidanyl-phenyl)but-3-en-2-one
CN1NC=C(C1=O)C(=O)c2ccc(c(c2C)C3=NOCC3)[S](C)(=O)=O	GJL	4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonyl-phenyl]carbonyl-2-methyl-1~{h}-pyrazol-3-one
OC(=O)[C@@H]1CCCCO1	GJM	(2s)-oxane-2-carboxylic acid
Nc1nnc2c([nH]c3ccccc23)c1c4ccccc4	GJN	4-phenyl-5h-pyridazino[4,3-b]indol-3-amine
COc1ccc(cc1)[S](=O)(=O)NC(=O)c2[nH]c3c(c2)c(ccc3[N+]([O-])=O)c4cccc(NC(C)=O)c4	GJO	4-(3-acetamidophenyl)-n-(4-methoxyphenyl)sulfonyl-7-nitro-1h-indole-2-carboxamide
OC(=O)c1cnc2ccccc2c1O	GJP	4-hydroxyquinoline-3-carboxylic acid
NC1=N[C@H](N(C(=N1)N)c2ccc(Cl)c(Cl)c2)c3ccc(cc3)[N+]([O-])=O	GJQ	(2~{r})-1-(3,4-dichlorophenyl)-2-(4-nitrophenyl)-2~{h}-1,3,5-triazine-4,6-diamine
Nc1nc(Cl)nc2n(Cc3cc(OCC(F)F)ccn3)cnc12	GJR	9-[[4-[2,2-bis(fluoranyl)ethoxy]pyridin-2-yl]methyl]-2-chloranyl-purin-6-amine
OC(=O)c1ccc(O)cc1C(O)=O	GJS	4-hydroxybenzene-1,2-dicarboxylic acid
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)n2cc(CO)nn2)C(O)=O	GJT	(3~{r},4~{r},5~{s})-4-acetamido-5-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]-3-pentan-3-yloxy-cyclohexene-1-carboxylic acid
C[C@H](n1cnc2c(N)nc(Cl)nc12)c3cc(OCC(F)F)ccn3	GJU	9-[(1~{s})-1-[4-[2,2-bis(fluoranyl)ethoxy]pyridin-2-yl]ethyl]-2-chloranyl-purin-6-amine
NC(=[NH2+])NCCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	GJV	9-(7-{[amino(iminio)methyl]amino}-5,6,7-trideoxy-beta-d-ribo-heptofuranosyl)-9h-purin-6-amine
O=C1Nc2cc(CN3CCCC3)ccc2n4cccc14	GJW	7-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-4(5h)-one
[O-][N+](=O)c1ccc(N2CCN(CC2)C(=O)C34CC5C[C@H](C3)C(=O)[C@@H](C5)C4)c6cccnc16	GJX	(1s,3r)-5-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]carbonyladamantan-2-one
CC\C=C/C/C=C\C\C=C/CCCCCCCC[P@](F)(=O)OC	GJY	methyl-9z,12z,15z-octadecatrienylphosphonofluoridate
N[C@@H]1C[C@H]1c2ccccc2	GJZ	(1r,2s)-2-phenylcyclopropanamine
Oc1cc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O	GK0	3,4,5-tris(oxidanyl)-~{n}-[(~{e})-[3,4,5-tris(oxidanyl)phenyl]methylideneamino]benzamide
Cc1ccc(O)cc1Nc2ccnc3cc(ccc23)c4csc(C=O)n4	GK1	4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde
CC(C)[C@@H](N)C(=O)N1CCC[C@H]1B(O)O	GK2	[(2~{r})-1-[(2~{r})-2-azanyl-3-methyl-butanoyl]pyrrolidin-2-yl]boronic acid
Cc1oc(nn1)c2ccc(C)c(c2)c3ccc(cc3)C(=O)Nc4cccc(c4)C#N	GK3	n-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide
Cc1oc(nn1)c2ccc(C)c(c2)c3ccc(cc3)C(=O)NCC4CC4	GK4	n-(cyclopropylmethyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide
Cc1ccc(cc1c2ccc(cc2)C(=O)NCC3CC3)C(=O)NC4CC4	GK5	n~3~-cyclopropyl-n~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide
Cc1ccc(NC(=O)c2ccnc(c2)N3CCOCC3)cc1c4ccc(cc4)C(=O)NCC5CC5	GK6	n-{4'-[(cyclopropylmethyl)carbamoyl]-6-methylbiphenyl-3-yl}-2-morpholin-4-ylpyridine-4-carboxamide
COC(=O)N[C@H](C(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)Oc4nc5cc(OC)ccc5nc4C)C(=O)N[S](=O)(=O)C6(C)CC6)C(C)(C)C	GK7	methyl [(2s)-1-{[(2r,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]amino}-3,3-dimethyl-1-oxobutan-2-yl]carbamate
N[C@H](CO[As](O)(O)O)Cc1[nH]cnc1	GK8	{[(2s)-2-amino-3-(1h-imidazol-5-yl)propyl]oxy}(trihydroxy)-lambda~5~-arsanyl
COc1ccc2N(CCCc2c1)c3nc(Cl)nc4ccoc34	GK9	1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline
COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)[C@@H](NC(C)=O)C(C)(C)C)nc2c1	GKA	(2r,6s,12z,13as,14ar,16as)-6-[(n-acetyl-3-methyl-l-valyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-n-[(1-methyl cyclopropyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diaz acyclopentadecine-14a(5h)-carboxamide
Cc1cn(cn1)c2cc(NC(=O)c3ccc4C[C@H](Cc4c3)Nc5cncnc5)cc(c2)C(F)(F)F	GKB	(2~{r})-~{n}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1~{h}-indene-5-carboxamide
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	GKC	(2~{r},3~{r},4~{s},5~{s},6~{r})-2-[(2~{r},3~{s},4~{r},5~{r},6~{r})-6-(cyclohexylmethoxy)-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[C@H]4O[C@@H](CO)C(=O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O	GKD	guanosine 5'-diphosphate-4-keto-beta-l-gulose
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[C@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O	GKE	guanosine 5'-diphosphate-beta-l-gulose
Ic1n[nH]c2c(C=O)cccc12	GKF	3-iodanyl-1~{h}-indazole-7-carbaldehyde
COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC(C)(C)C(F)(F)F)nc2c1	GKG	1,1,1-trifluoro-2-methylpropan-2-yl [(2r,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5, 16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4csc(/C=C/c5sc6cc(O)ccc6n5)n4)[C@@H](O)[C@H]3O	GKH	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{n}-[[2-[(~{e})-2-(6-oxidanyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazol-4-yl]carbonyl]sulfamate
CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNCC3	GKI	1-[2-methyl-4-(3-methylbutyl)-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{h}-pyrrol-3-yl]ethanone
CCCCCOC(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)Oc4nc5cc(OC)ccc5nc4C)C(=O)N[S](=O)(=O)C6(C)CC6	GKJ	pentyl [(2r,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5, 16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
CN1CC[C@@H](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(C#N)c(Cl)c3	GKK	2-chloro-4-{[(3s)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile
CC(C)C[C@H](N)[C@@H](O)CN[C@@H](C(C)C)C(O)=O	GKL	n-[(2s,3s)-3-amino-2-hydroxy-5-methylhexyl]-l-valine
COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7(C)CCCC7)nc2c1	GKM	1-methylcyclopentyl [(2r,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(CCC(O)=O)cc2	GKN	3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid
CN1CCN(C[C@@H]1C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)NCCCC#C)C=N	GKO	(2~{s})-4-(iminomethyl)-1-methyl-~{n}-[1-[4-(pent-4-ynylcarbamoyl)phenyl]imidazol-4-yl]piperazine-2-carboxamide
OC(=O)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C(O)=O	GKP	(2r,3r)-2,3-bis{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid
Clc1cccc(CNC(=O)c2ccc3n(CCN4CCCC4)cnc3c2)c1	GKQ	~{n}-[(3-chlorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide
O[C@@H]([C@H](O)[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O	GKR	d-glucarate
NC1=NC(=C(NC=O)C(=O)N1)C[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2	GKS	1-[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]-2,5-anhydro-1,3-dideoxy-6-o-[(r)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-d-ribo-hexitol
Cc1ccc(cc1I)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2	GKT	3-iodanyl-4-methyl-~{n}-[2-(piperidin-1-ylmethyl)-3~{h}-benzimidazol-5-yl]benzamide
CN[C@H](C)Cc1ccc(O)cc1	GKU	4-[(2r)-2-(methylamino)propyl]phenol
COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1	GKW	1-[(4-methoxyphenyl)methyl]-~{n}-oxidanyl-indole-6-carboxamide
OC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC2CCCCC2	GKX	(2~{s})-2-(5-cyclohexylpentanoylamino)-3-phenyl-propanoic acid
CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1	GKY	n-{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}-n-propylpropan-1-amine
Cc1n[nH]c(c2ccc(OCC[NH+]3CCC(CC3)C(N)=O)cc2O)c1c4ccc(Cl)cc4	GKZ	1-[2-[4-[4-(4-chlorophenyl)-3-methyl-1~{h}-pyrazol-5-yl]-3-oxidanyl-phenoxy]ethyl]piperidin-1-ium-4-carboxamide
OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	GL0	beta-d-gulopyranose
OC[C@H]1O[C@H](O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O	GL1	1-o-phosphono-alpha-d-galactopyranose
NN1C(=O)N[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O	GL2	(5s,7r,8s,9s,10r)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
NCC(S)=O	GL3	thioglycin
OC[C@H]1O[C@@]2(NC(=S)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O	GL4	(5s,7r,8s,9s,10r)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-thioxo-6-oxa-1,3-diazaspiro[4.5]decan-4-one
OC[C@H]1O[C@@]2(NC(=O)N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O	GL5	(5s,7r,8s,9s,10r)-3,8,9,10-tetrahydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
CO[P](=O)(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC	GL6	n-(dimethoxyphosphoryl)-beta-d-glucopyranosylamine
CN1C(=O)N[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O	GL7	8,9,10-trihydroxy-7-hydroxymethyl-3-methyl-6-oxa-1,3-diaza-spiro[4.5]decane-2,4-dione
COc1ccc2C=[N+](CCCCCCCCN3C(=O)c4ccccc4C3=O)CC[C@@]56C=C[C@H](O)C[C@@H]5Oc1c26	GL8	galanthamine derivative
CC(=O)NN1C(=O)N[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O	GL9	n-[(5s,7r,8s,9s,10r)-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]dec-3-yl]acetamide
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	GLA	alpha-d-galactopyranose
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	GLB	beta-d-galactose
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	GLC	alpha-d-glucopyranose
C[C@@H]1C[C@H](O)[C@@H](O)[C@@H](O)O1	GLD	4,6-dideoxy-alpha-d-xylo-hexopyranose
CCCCCCCCCCOC[C@@H](COCC(F)(F)F)O[P@](O)(=O)OC	GLE	1-decyl-3-trifluoro ethyl-sn-glycero-2-phosphomethanol
OC[C@H]1O[C@H](F)[C@H](O)[C@@H](O)[C@@H]1O	GLF	alpha-d-glucopyranosyl fluoride
NC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	GLG	alpha-d-glucopyranosyl-2-carboxylic acid amide
N[C@@H](CCC(=O)N(C1CCCCC1)C(=O)NC2CCCCC2)C(O)=O	GLH	n-5-cyclohexyl-n-5-[(cyclohexylamino)carbonyl]glutamine
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C	GLI	ala-ala-phe-psi((s)-choh-ch2)-gly-val-val-ome
N[C@@H](CCC(O)O)C(O)=O	GLJ	5,5-dihydroxy-l-norvaline
N[C@@H](CCC(O)=O)C(O)O	GLK	(4s)-4-amino-5,5-dihydroxypentanoic acid
O=C1N[C@@H]2NC(=O)N[C@@H]2N1	GLL	glycoluril
CC(=O)CN	GLM	1-amino-propan-2-one
N[C@@H](CCC(N)=O)C(O)=O	GLN	glutamine
NC(=O)CC[C@H]([NH-])C([O-])=O	GLN_LEO2	l-glutamine c-terminal deprotonated fragment
NC(=O)CC[C@H]([NH-])C(O)=O	GLN_LEO2H	l-glutamine c-terminal protonated fragment
N[C@@H](CCC(N)=O)C(O)=O	GLN_LFOH	l-glutamine free neutral
NC(=O)CC[C@H]([NH3+])C([O-])=O	GLN_LFZW	l-glutamine free zwitterion
NC(=O)CC[C@H]([NH-])[C-]=O	GLN_LL	l-glutamine-linking embedded fragment
NC(=O)CC[C@H]([NH3+])[C-]=O	GLN_LSN3	l-glutamine n-terminal protonated fragment
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O	GLO	d-glucose
N[C@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O	GLP	2-amino-2-deoxy-6-o-phosphono-alpha-d-glucopyranose
NC(CCC(O)=O)C=O	GLQ	4-amino-5-oxo-pentanoic acid
O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O	GLR	2,3-dihydroxy-5-oxo-hexanedioate
OC[C@H]1O[C@@]2(NC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O	GLS	beta-d-glucopyranose spirohydantoin
OC[C@H]1S[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	GLT	5-thio-alpha-d-glucopyranose
N[C@@H](CCC(O)=O)C(O)=O	GLU	glutamic acid
[NH-][C@@H](CCC(O)=O)C([O-])=O	GLU_LEO2	l-glutamic acid c-terminal deprotonated fragment
[NH-][C@@H](CCC(O)=O)C(O)=O	GLU_LEO2H	l-glutamic acid c-terminal protonated fragment
[NH-][C@@H](CCC([O-])=O)C(O)=O	GLU_LEO2H_DHE2	l-glutamic acid-c-terminal protonated fragment/with side chain deprotonated oe2
[NH-][C@@H](CCC([O-])=O)C([O-])=O	GLU_LEO2_DHE2	l-glutamic acid-c-terminal deprotonated fragment/with side chain deprotonated oe2
N[C@@H](CCC(O)=O)C(O)=O	GLU_LFOH	l-glutamic acid free neutral
N[C@@H](CCC([O-])=O)C(O)=O	GLU_LFOH_DHE2	l-glutamic acid-free neutral/with side chain deprotonated oe2
[NH3+][C@@H](CCC(O)=O)C([O-])=O	GLU_LFZW	l-glutamic acid free zwitterion
[NH3+][C@@H](CCC([O-])=O)C([O-])=O	GLU_LFZW_DHE2	l-glutamic acid-free zwitterion/with side chain deprotonated oe2
[NH-][C@@H](CCC(O)=O)[C-]=O	GLU_LL	l-glutamic acid-linking embedded fragment
[NH-][C@@H](CCC([O-])=O)[C-]=O	GLU_LL_DHE2	l-glutamic acid-linking embedded fragment/with side chain deprotonated oe2
[NH3+][C@@H](CCC(O)=O)[C-]=O	GLU_LSN3	l-glutamic acid n-terminal protonated fragment
[NH3+][C@@H](CCC([O-])=O)[C-]=O	GLU_LSN3_DHE2	l-glutamic acid-n-terminal protonated fragment/with side chain deprotonated oe2
OC(=O)C=O	GLV	glyoxylic acid
C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	GLW	6-deoxyglucose
C(CC[C@H](N)C(O)=O)(=[F,Cl,Br,I])[F,Cl,Br,I]	GLX	glu/gln ambiguous
NCC(O)=O	GLY	glycine
[NH-]CC([O-])=O	GLY_LEO2	l-glycine c-terminal deprotonated fragment
[NH-]CC(O)=O	GLY_LEO2H	l-glycine c-terminal protonated fragment
NCC(O)=O	GLY_LFOH	l-glycine free neutral
[NH3+]CC([O-])=O	GLY_LFZW	l-glycine free zwitterion
[NH-]C[C-]=O	GLY_LL	l-glycine-linking embedded fragment
[NH3+]C[C-]=O	GLY_LSN3	l-glycine n-terminal protonated fragment
NCC=O	GLZ	amino-acetaldehyde
OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[P](O)(O)=O	GM0	4-o-phosphono-l-glycero-alpha-d-manno-heptopyranose
NCC(N)=O	GM1	aminomethylamide
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CCCCCCCCCCCCCCCC	GM2	n-[(1s,2s)-2-hydroxy-1-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]oxy}methyl)octadecyl]octadecanamide
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC	GM3	n-{1-[(hexopyranosyloxy)methyl]-2-hydroxynonadecyl}tetracosanamide
C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C(C)C	GM4	(2s,6s,11s)-6,11-dimethyl-3-(3-methylbut-2-en-1-yl)-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol
ONC(=O)c1cccc(c1)c2cn(CSc3ccccc3)nn2	GM5	~{n}-oxidanyl-3-[1-(phenylsulfanylmethyl)-1,2,3-triazol-4-yl]benzamide
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO	GM6	3-(n-hydroxycarboxamido)-2-isobutylpropanoyl-trp-methylamide
Nc1ccc(C(O)=O)c(c1)C(O)=O	GM7	4-aminobenzene-1,2-dicarboxylic acid
CC[C@@H]([C@@H]1CCCC[C@@H]1N)C(O)=O	GM8	(2s)-2-[(1s,2s)-2-aminocyclohexyl]butanoic acid
CC(C)(C)c1ccc(CN(Cc2cccc(OCC(O)=O)c2)[S](=O)(=O)c3cccnc3)cc1	GM9	2-[3-[[(4-~{tert}-butylphenyl)methyl-pyridin-3-ylsulfonyl-amino]methyl]phenoxy]ethanoic acid
N[C@@H](CCC(O)=O)C(N)=O	GMA	4-amido-4-carbamoyl-butyric acid
O[C@@H](CO[P](O)(O)=O)[C@H]1O[C@@H](O[P](O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O	GMB	1,7-di-o-phosphono-l-glycero-beta-d-manno-heptopyranose
CN(C)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](N)[C@H]3O	GMC	(2r,3r,4s,5s)-4-amino-2-[6-(dimethylamino)-9h-purin-9-yl]-5-(hydroxymethyl)tetrahydro-3-furanol
Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCCCCO)C3)c[nH]c12	GMD	(3r,4s)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-hydroxybutyl)sulfanyl]methyl}pyrrolidin-3-ol
COC(=O)CC[C@H](N)C(O)=O	GME	5-o-methyl-glutamic acid
COc1cccc(c1)c2cccc(c2)[C@H](NC(N)=N)c3ccncc3	GMF	2-[[3-(3-methoxyphenyl)phenyl]-(4-pyridyl)methyl]guanidine
OC(=O)Cc1ccc(cc1)c2c[nH]c3ncc(cc23)c4ccc5ccccc5c4	GMG	[4-(5-naphthalen-2-yl-1h-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid
OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	GMH	l-glycero-alpha-d-manno-heptopyranose
Cc1ncc(C[n+]2csc(CCO[P](O)(=O)C[P](O)(O)=O)c2C)c(N)n1	GMI	[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-5-yl]ethoxy-oxidanyl-phosphoryl]methylphosphonic acid
OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3	GMJ	4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
COc1cccc(c1)C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cccc(OC)c4)[C@H]3O[S](O)(=O)=O)[C@@H]2O	GMK	(3-deoxy-3-(3-methoxy-benzamido)-b-d-galactopyranosyl)-(3-deoxy-3-(3-methoxy-benzamido)-2-o-sulfo-b-d-galactopyranosyl)-sulfide
CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	GMM	glucose monomycolate
CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC	GMN	2,2',2"-[1,2,3-benzene-triyltris(oxy)]tris[n,n,n-triethylethanaminium]
C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(cc2)[N+]([O-])=O)/C(=O)N1CC(O)=O	GMO	{(4z)-2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-[(4-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	GMP	guanosine
CN1N=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO	GMQ	6-~{tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one
CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)N[C@H]3CC[C@@H](C)CC3)C1=O	GMR	3-ethyl-4-methyl-n-[2-(4-{[(cis-4-methylcyclohexyl)carbamoyl]sulfamoyl}phenyl)ethyl]-2-oxo-2,5-dihydro-1h-pyrrole-1-car boxamide
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)([SeH])=O)O3	GMS	2'-deoxyguanosine-5'-monoselenophosphate
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O	GMT	(2s)-2-{[2-acetamido-2-deoxy-alpha-d-glucopyranosyl]oxy}butanedioic acid
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCCNC(N)N)C(=O)NC1=O	GMU	2'-o-[(2-guanidinium)ethyl]-5-methyluridine 5'-monophosphate
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[V](O)(O)(O)O)[C@@H](O)[C@H]3O	GMV	guanosine-5'-phosphovanadate
CN1C(=O)C(=CC2=C1C[C@@H](O)Cc3c(cccc23)N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)Nc6ccc(cn6)C(=O)N7CCOCC7	GMW	(9~{s})-12-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-6-methyl-4-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-9-oxidanyl-6-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,11,13-pentaen-5-one
C[C@@H](O[P](O)(O)=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N=C(N)Nc23	GMX	2-amino-9-(6-deoxy-5-o-phosphono-beta-d-allofuranosyl)-3,9-dihydro-6h-purin-6-one
CO[C@H]1C[C@@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(N)=O)/C(=C/[C@H](C)[C@H]1O)C)C)C2=O	GMY	geldanamycin
O[C@H](CO[P](O)(O)=O)[C@H]1O[C@@H](O[P](O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O	GMZ	1,7-di-o-phosphono-d-glycero-beta-d-manno-heptopyranose
OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c3cscc3)c4ccc(cc4)N5CCOCC5	GN0	(2~{r})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P](O)(O)=O	GN1	2-acetamido-2-deoxy-1-o-phosphono-alpha-d-glucopyranose
OC1=C(Sc2ccccc2Cl)C(=O)N[C@](C1)(c3cscc3)c4ccc(cc4)N5CCOCC5	GN2	(2~{s})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(=O)N[P](O)(O)=O)[C@H]3O	GN3	[[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@@H]1O	GN4	2-acetamido-2-deoxy-4-o-phosphono-beta-d-glucopyranose
CC(C)(C)c1ccc(cc1)[C@@H]2NC(=O)c3cccnc3N2	GN5	2-(4-tert-butylphenyl)-1h,2h,3h,4h-pyrido(2,3-d)pyrimidin-4-one
Nc1nn2c(cccc2c3cccc(Cl)c3Cl)n1	GN6	5-(2,3-dichlorophenyl)[1,2,4]triazolo[1,5-a]pyridin-2-amine
NC1=Nc2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c2C(=O)N1	GN7	n7-2'-deoxy-guanosine-5'-monophosphate
Oc1c(cccc1[N+]([O-])=O)/C=C/2SC(=S)N(Cc3ccccc3)C/2=O	GN8	(z)-3-benzyl-5-(2-hydroxy-3-nitrobenzylidene)-2-thioxothiazolidin-4-one
CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)CCC(=O)N1[C@@H](C)C(=CC1=O)OC	GN9	gallinamide a, bound form
CC(=O)N[C@@H]1[C@H](C[C@@H](O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)NC(N)=N	GNA	2,4-deoxy-4-guanidino-5-n-acetyl-neuraminic acid
N[C@@H](CCC(=O)N[C@@H](CS[C@@H](O)OCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O	GNB	s-p-nitrobenzyloxycarbonylglutathione
CN[C@@H](CCC(N)=O)C(O)=O	GNC	n~2~-methyl-l-glutamine
NC(=N)NCCC[C@H]([NH3+])C(O)=O	GND	2-amino-5-guanidino-pentanoic acid
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)N4C=CNC4=Nc23	GNE	1,n2-ethenoguanine
COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc3oc4ccccc4n3)cc1	GNF	n~2~-1,3-benzoxazol-2-yl-3-cyclohexyl-n-{2-[(4-methoxyphenyl)amino]ethyl}-l-alaninamide
NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2N1	GNG	2'-deoxy-guanosine
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](N)(O)=O)[C@@H](O)[C@H]3O	GNH	aminophosphonic acid-guanylate ester
OC(=O)Cc1cccc(c1)c2noc(c3ccccc3)c2C(=O)NCCOc4ccc(Cl)cc4Cl	GNI	(3-{4-[2-(2,4-dichloro-phenoxy)-ethylcarbamoyl]-5-phenyl-isoxazol-3-yl}-phenyl)-acetic acid
OC(=O)c1cnc2c(cccc2[S](O)(=O)=O)c1O	GNJ	4-hydroxy-8-sulfoquinoline-3-carboxylic acid
Clc1ccc(CCN2[C@H]3CC[C@@H]2CC(=O)C3)cc1	GNK	(1~{s},5~{r})-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one
CC1=N[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2S1	GNL	(3ar,5r,6r,7r,7ar)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3ah-pyrano[3,2-d][1,3]thiazole-6,7-diol
OC(=O)C1=CNc2c(Br)cccc2C1=O	GNM	8-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
OC(=O)COc1cccc(CN(Cc2ccc(cc2)n3cccn3)[S](=O)(=O)c4cccnc4)c1	GNO	2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonyl-amino]methyl]phenoxy]ethanoic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O	GNP	phosphoaminophosphonic acid-guanylate ester
C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](C[S](=O)(=O)Cc2ccccc2)NC(=O)N3CCOCC3	GNQ	n-[(1r)-1-[(benzylsulfonyl)methyl]-2-{[(1s)-1-methyl-2-{[4-(trifluoromethoxy)phenyl]amino}ethyl]amino}-2-oxoethyl]morpholine-4-carboxamide
ONC(=O)C[C@H]1Sc2ccccc2NC1=O	GNR	2-(3,4-dihydro-3-oxo-2h-benzo[b][1,4]thiazin-2-yl)-n-hydroxyacetamide
OC[C@H]1O[C@H](O)[C@H](N[S](O)(=O)=O)[C@@H](O)[C@@H]1O	GNS	2-deoxy-2-(sulfoamino)-alpha-d-glucopyranose
COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24	GNT	(-)-galanthamine
COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O	GNU	(2s,3s)-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]butane-1,4-diol
OC(=O)c1cccc2c(O)c(cnc12)C(O)=O	GNV	4-hydroxyquinoline-3,8-dicarboxylic acid
Clc1cccc(CN2CCNCC2)c1	GNW	1-[(3-chlorophenyl)methyl]piperazine
OC[C@H]1O[C@H](O)[C@H](N[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]1O	GNX	2-deoxy-3-o-sulfo-2-(sulfoamino)-alpha-d-glucopyranose
CC(C)c1cccc2c(O)c(cnc12)C(O)=O	GNY	4-hydroxy-8-(propan-2-yl)quinoline-3-carboxylic acid
FC(F)(F)c1ccc(CCN2[C@H]3CC[C@@H]2CC(=O)C3)cc1	GNZ	(1~{s},5~{r})-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one
OC(=O)Cc1c([nH]c2c(Cl)ccc(Cl)c12)C(O)=O	GO0	3-(carboxymethyl)-4,7-dichloro-1h-indole-2-carboxylic acid
OC(=O)Cc1c([nH]c2c(Cl)cc(Cl)cc12)C(O)=O	GO1	3-(carboxymethyl)-5,7-dichloro-1h-indole-2-carboxylic acid
NC(=N)Nc1sc2ccccc2n1	GO2	1-(1,3-benzothiazol-2-yl)guanidine
CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O	GO3	gossypol
C[C@H](NC(=O)c1cn(C)c2ccc(cc12)c3ccn4nc(NC(=O)C5CC5)nc4c3)c6cccc(F)c6	GO4	5-[2-(cyclopropylcarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-n-[(1s)-1-(3-fluorophenyl)ethyl]-1-methyl-indole-3-carboxamide
Clc1ccc(CCN2[C@@H]3CCC[C@H]2CC(=O)C3)cc1	GO5	(1~{r},5~{s})-9-[2-(4-chlorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one
COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O	GO6	(2r,3r)-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]butane-1,4-diol
CC(C)(O)COc1ccc(C(N)=O)c(O[C@H]2CCN(C[C@H]2F)C(=O)Cc3ccc(OC(F)(F)F)cc3)c1	GO7	2-{[(3r,4s)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-4-(2-hydroxy-2-methylpropoxy)benzamide
CC(C)Sc1[nH]c2c(N)ncnc2n1	GO8	8-propan-2-ylsulfanyl-7~{h}-purin-6-amine
OCCOCCOCC(CO)(COCCO)COCCO	GO9	3-(2-hydroxyethyloxy)-2-[2-(2-hydroxyethyloxy)ethoxymethyl]-2-(2-hydroxyethyloxymethyl)propan-1-ol
OCC(O)=O	GOA	glycolic acid
COc1cc(OC)c(cc1NC(=O)CCC(O)=O)[S](=O)(=O)N(c2ccccc2)c3ccc(N)cc3	GOB	4-({5-[(4-aminophenyl)(phenyl)sulfamoyl]-2,4-dimethoxyphenyl}amino)-4-oxobutanoic acid
Cc1ccc(n2nc3CSCc3c2NC(=O)c4ccc(cc4)C(=O)c5ccccc5)c(C)c1	GOC	n-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(phenylcarbonyl)benzamide
CNC(=O)c1cnc(N)c(O[C@H]2CN(CC2(F)F)C(=O)Cc3ccc(OC(F)(F)F)cc3)c1	GOD	6-amino-5-{[(3s)-4,4-difluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}pyrrolidin-3-yl]oxy}-n-methylpyridine-3-carboxamide
CCCNC(=O)Nc1cccc(C)n1	GOE	1-(6-methylpyridin-2-yl)-3-propyl-urea
COc1ccc(cc1)n2nc3C[S](=O)(=O)Cc3c2NC(=O)c4ccc(cc4)C(=O)c5ccccc5	GOF	n-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(phenylcarbonyl)benzamide
OC(=O)c1cccc(O)c1C(O)=O	GOG	3-hydroxybenzene-1,2-dicarboxylic acid
C1CC1c2oc(n3cccc3)c(n2)c4[nH]nnn4	GOH	5-[2-cyclopropyl-5-(1h-pyrrol-1-yl)-1,3-oxazol-4-yl]-1h-1,2,3,4-tetrazole
OC[C@H]1O[C@@H](OCCN2CCN(CCCN3c4ccccc4C=Cc5ccccc35)CC2)[C@H](O)[C@@H](O)[C@@H]1O	GOI	2-{4-[3-(5h-dibenzo[b,f]azepin-5-yl)propyl]piperazin-1-yl}ethyl beta-d-glucopyranoside
CCOC(=O)c1c[nH]nc1	GOJ	ethyl 1~{h}-pyrazole-4-carboxylate
Cn1cc(CNCC2CCN(CC2)c3ncc(cn3)C(=O)NO)c4ccccc14	GOK	2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-~{n}-oxidanyl-pyrimidine-5-carboxamide
OCC(O)CO	GOL	glycerol
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P]([O-])(=O)OC[C@@H]([NH3+])CCC([O-])=O)[C@@H](O)[C@H]3O	GOM	glutamol-amp
NC(=O)C1CCN(CCOc2ccc(c(O)c2)c3[nH]ncc3c4ccccc4)CC1	GON	1-[2-[3-oxidanyl-4-(4-phenyl-1~{h}-pyrazol-5-yl)phenoxy]ethyl]piperidine-4-carboxamide
CO[C@@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O	GOO	(1r,2r,3r,4s,5r)-4-amino-5-methoxycyclopentane-1,2,3-triol
NC(=O)CC[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O	GOP	glucopine
COc1cccc2c1cc(c3c(cc4OCOc4c23)C(O)=O)[N+]([O-])=O	GOQ	8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid
OC(=O)c1cc2OCOc2c3c4ccccc4cc(c13)[N+]([O-])=O	GOR	6-nitronaphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid
O[C@@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	GOS	d-glucitol-1,6-bisphosphate
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC[C@@H]1C[C@@H]1CCCCCC	GOT	phospholipid pg(16:0/cy17:0)
CC(C)c1cc(Cn2cnc3c(Cl)nc(N)nc23)on1	GOU	6-chloranyl-9-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]purin-2-amine
C[C@H](O)CNCc1ccc2OCOc2c1	GOV	(2s)-1-{[(2h-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol
Cc1ccc(cc1NC(=O)c2ccccc2)C(=O)NO	GOW	3-benzamido-4-methyl-~{n}-oxidanyl-benzamide
OC[C@H]1NC(=N\O)/[C@H](O)[C@@H](O)[C@@H]1O	GOX	(2s,3s,4r,5r)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol
O=C(N1CCCCC1)N2CCCCC2	GOY	di(piperidin-1-yl)methanone
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(N)nc(N)c3	GOZ	(2~{s})-1-[(2~{r})-2-azanyl-3-phenyl-propanoyl]-~{n}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide
OC[C@H]1O[C@H]([C@H](O)[C@](O)(CO)[C@@H]1O)N2C=C(F)C(=O)NC2=O	GP0	5-fluoro-1-[3-c-(hydroxymethyl)-beta-d-glucopyranosyl]pyrimidine-2,4(1h,3h)-dione
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P](O)(O)=O	GP1	2-amino-2-deoxy-1-o-phosphono-alpha-d-glucopyranose
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O	GP2	phosphomethylphosphonic acid guanosyl ester
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)[C@@H](O)[C@H]3O	GP3	diguanosine-5'-triphosphate
N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@@H]1O	GP4	2-amino-2-deoxy-4-o-phosphono-alpha-d-glucopyranose
NC1=Nc2n(cnc2C(=O)N1)[C@H]3O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)[C@H](O)[C@@H]3O	GP5	diguanosine-pentaphosphate
NC(=N)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1	GP6	1-(4-amidinophenyl)-3-(4-chlorophenyl)urea
CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C\C\C=C\CCC	GP7	(1r)-2-{[(s)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(pentadecanoyloxy)methyl]ethyl (12e)-hexadeca-9,12-dienoate
NC(=N)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1	GP8	1-(2-amidinophenyl)-3-(phenoxyphenyl)urea
OC[C@@H](O)CO[P]([O-])([O-])=O	GP9	(2r)-2,3-dihydroxypropyl phosphate
N[C@@H](CNC(N)=N)C(O)=O	GPA	2-amino-3-guanidino-propionic acid
Cc1nc(N)nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12	GPB	n-[4-[2-(2-amino-4-methyl-7h-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoyl]glutamic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=CC(=NC5=O)N)[C@H]3F	GPC	2'-fluoroguanylyl-(3'-5')-phosphocytidine
C[C@H]1O[C@H](O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)C[C@@H]1N	GPD	(2r,3s,5s,6r)-5-amino-3-hydroxy-6-methyl-oxan-2-yl
NCCO[P@@](O)(=O)OC[C@H](O)CO	GPE	l-alpha-glycerophosphorylethanolamine
OC(=O)CNC[P](O)(O)=O	GPF	n-(phosphonomethyl)glycine
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4n5cnc6C(=O)NC(=Nc56)N)[C@@H](O)[C@H]3O	GPG	guanylyl-2',5'-phosphoguanosine
OC[C@@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[P](O)(O)=O	GPH	4-o-phosphono-d-glycero-beta-d-manno-heptopyranose
CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc2cccnc2	GPI	(2s)-[3-pyridyl-1-propyl]-1-[3,3-dimethyl-1,2-dioxopentyl]-2-pyrrolidinecarboxylate
OC(=O)C[NH2+]C[P](O)(O)=O	GPJ	glyphosate
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=C(F)C(=O)NC2=O	GPK	5-fluoro-1-(beta-d-glucopyranosyl)pyrimidine-2,4(1h,3h)-dione
N[C@@H](CCCCN[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N)C(O)=O	GPL	lysine guanosine-5'-monophosphate
OC[C@H]1O[C@H](C[P](O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	GPM	(1s)-1,5-anhydro-1-(phosphonomethyl)-d-glucitol
NC1=Nc2n(CC(=O)N(CC[NH3+])CC(O)=O)cnc2C(=O)N1	GPN	2-aminoethylglycine-carbonylmethylene-guanine
OC[C@@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[P](O)(O)=O	GPO	4-o-phosphono-d-glycero-beta-d-manno-heptopyranose
CC(C)=CCCC(/C)=C/CO[P@](O)(=O)O[P](O)(O)=O	GPP	geranyl diphosphate
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=C(Cl)C(=O)NC2=O	GPQ	5-chloro-1-(beta-d-glucopyranosyl)pyrimidine-2,4(1h,3h)-dione
N[C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@H](O)c2ccccc2c3ccccc13)C(=O)NCC(O)=O)C(O)=O	GPR	(9r,10r)-9-(s-glutathionyl)-10-hydroxy-9,10-dihydrophenanthrene
N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1[C@@H](O)c2ccccc2c3ccccc13)C(=O)NCC(O)=O)C(O)=O	GPS	l-gamma-glutamyl-s-[(9s,10s)-10-hydroxy-9,10-dihydrophenanthren-9-yl]-l-cysteinylglycine
C[C@]1(O)[C@@H](CCF)C(=O)N[C@]1(C=O)[C@@H](O)[C@H]2CCCC=C2	GPT	(2r,3s,4r)-2-[(s)-(1s)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=C(Br)C(=O)NC2=O	GPU	5-bromo-1-(beta-d-glucopyranosyl)pyrimidine-2,4(1h,3h)-dione
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=C(I)C(=O)NC2=O	GPV	1-(beta-d-glucopyranosyl)-5-iodopyrimidine-2,4(1h,3h)-dione
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=C(C(=O)NC2=O)C(F)(F)F	GPW	1-(beta-d-glucopyranosyl)-5-(trifluoromethyl)pyrimidine-2,4(1h,3h)-dione
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@H]4O[P@@](O)(=O)O[C@@H]34	GPX	guanosine 5'-diphosphate 2':3'-cyclic monophosphate
CC(C)(C)c1cc(Cn2cnc3c(Cl)nc(N)nc23)on1	GQ0	9-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[S](O)(=O)=O	GQ1	4-o-sulfo-alpha-d-glucopyranose
CC(C)(C)C1=NO[C@@H](Cn2cnc3c(Cl)nc(N)nc23)C1	GQ3	9-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine
C[C@H]1CCCN1Cc2[nH]c3cc(NC(=O)c4ccc5n(C)ncc5c4)ccc3n2	GQ5	1-methyl-~{n}-[2-[[(2~{s})-2-methylpyrrolidin-1-yl]methyl]-3~{h}-benzimidazol-5-yl]indazole-5-carboxamide
Cc1ccc(Cn2cnc3c(Cl)nc(N)nc23)cc1	GQ6	6-chloranyl-9-[(4-methylphenyl)methyl]purin-2-amine
Nc1ccc(cc1)c2oc(CO)cc2	GQ7	[5-(4-aminophenyl)furan-2-yl]methanol
C[C@H]1CCCN1Cc2[nH]c3cc(NC(=O)c4ccc5n(ncc5c4)C6CC6)ccc3n2	GQ8	1-cyclopropyl-~{n}-[2-[[(2~{s})-2-methylpyrrolidin-1-yl]methyl]-3~{h}-benzimidazol-5-yl]indazole-5-carboxamide
Nc1nc(Cl)c2ncn(Cc3oc(nc3)c4ccccc4)c2n1	GQ9	6-chloranyl-9-[(2-phenyl-1,3-oxazol-5-yl)methyl]purin-2-amine
CN1C=CC=C(O)C1=S	GQA	1-methyl-3-oxidanyl-pyridine-2-thione
NC1=[SH]c2cc(CNC(=O)c3[nH]c4ccccc4c3)ccc2N1	GQB	~{n}-[(2-azanyl-3~{h}-1,3-benzothiazol-6-yl)methyl]-1~{h}-indole-2-carboxamide
Cc1cccc(c1)[C@@H]2CC[C@H](CC2)[NH+]3CCN(CC3)c4cncc(Br)c4	GQC	1-(5-bromanylpyridin-3-yl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium
CC(C)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c3ccc(\C=C\C(O)=O)cc3	GQD	(e)-3-[4-[(1r,3r)-6-hydroxy-2-isobutyl-3-methyl-3,4-dihydro-1h-isoquinolin-1-yl]phenyl]prop-2-enoic acid
COc1ccc(cc1NC(=O)c2ccccc2)C(=O)NO	GQE	3-benzamido-4-methoxy-~{n}-oxidanyl-benzamide
CC(=O)c1c(C)[nH]c(c2csc(n2)N3CCNCC3)c1C4CCCC4	GQF	1-[4-cyclopentyl-2-methyl-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{h}-pyrrol-3-yl]ethanone
CN(C)c1cc[n+](Cc2ccc(cc2)c3ccccc3)cc1	GQG	n,n-dimethyl-1-[(4-phenylphenyl)methyl]pyridin-1-ium-4-amine
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](C)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2	GQH	(2~{s})-~{n}-[(2~{s})-1-[[(2~{s})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-[[(2~{s})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide
N[C@@H](CSO/N=C/C(O)=O)C(O)=O	GQI	(2r)-2-azanyl-3-[(e)-(2-oxidanyl-2-oxidanylidene-ethylidene)amino]oxysulfanyl-propanoic acid
COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c2occc2	GQJ	methyl (2~{s},4~{r})-1-(furan-2-ylcarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylate
COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)C(C)(C)O)cc1	GQK	(2~{s})-3-(4-methoxyphenyl)-~{n}-[(2~{s},3~{r})-4-methyl-3,4-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{s})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
COc1cccc(c1)/C(O)=C/2C=Nc3nccc(c4cc(F)cc(F)c4)c/23	GQL	(e)-[4-(3,5-difluorophenyl)-3h-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol
COc1ccc(c(O)c1)c2cc[nH]n2	GQM	5-methoxy-2-(1~{h}-pyrazol-3-yl)phenol
COc1ccc(cc1NC(=O)c2ccc(cc2)c3ccccc3)C(=O)NO	GQN	4-methoxy-~{n}-oxidanyl-3-[(4-phenylphenyl)carbonylamino]benzamide
CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC[S](=O)(=O)N(C)C	GQO	2-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-n,n-dimethylethane-1-sulfonamide
Fc1ccc(Cn2cnc3ccccc23)cc1	GQP	1-[(4-fluorophenyl)methyl]benzimidazole
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2	GQQ	~{n}-[(2~{s})-1-[[(2~{s})-1-[[(2~{s})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrazine-2-carboxamide
N[C@H]1CCc2ccccc12	GQR	(1~{s})-2,3-dihydro-1~{h}-inden-1-amine
Cc1sc(Nc2cccc(F)c2)nn1	GQS	n-(3-fluorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CO)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2	GQT	(2~{s})-~{n}-[(2~{s})-1-[[(2~{s})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-2-[[(2~{s})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide
Fc1cc(F)cc(CCC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O)c1	GQU	(3~{s},3~{a}~{s},6~{a}~{r})-2-[3-[3,5-bis(fluoranyl)phenyl]propanoyl]-~{n}-[(2~{s})-1-oxidanylidene-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{h}-cyclopenta[c]pyrrole-3-carboxamide
CN1C=CC=C(O)C1=O	GQV	1-methyl-3-oxidanyl-pyridin-2-one
ONC(=O)c1ccc(Cl)c(NC(=O)c2cccc3ccsc23)c1	GQW	~{n}-[2-chloranyl-5-(oxidanylcarbamoyl)phenyl]-1-benzothiophene-7-carboxamide
Cc1[nH]c(c2CCCC(=O)c12)c3csc(N=C(N)N)n3	GQX	2-[4-(3-methyl-4-oxidanylidene-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine
COc1cc(ccc1N)N2CCOCC2	GQY	2-methoxy-4-morpholin-4-yl-aniline
ONC(=O)c1cccc(c1)C(=O)Nc2ccccc2	GQZ	~{n}1-oxidanyl-~{n}3-phenyl-benzene-1,3-dicarboxamide
CC(C)=CCCC(/C)=C/CC\C(C)=C/CCC(/C)=C/CO[P](O)(O)=O	GR0	geranylgeranyl monophosphate
CCN(CC)C(=O)c1cccc(c1)c2ccc3[C@@H]([C@@H](O)Cc3c2)[C@@H](CCCCC(N)=N)C(O)=O	GR1	6-carbamimidoyl-2-[5-(3-diethylcarbamoyl-phenyl)-2-hydroxy-indan-1-yl]-hexanoic acid
CC1=C[C@H](O\C=C2/[C@H]3Cc4ccccc4[C@H]3OC2=O)OC1=O	GR2	(3e,3ar,8bs)-3-({[(2r)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene)-3,3a,4,8b-tetrahydro-2h-indeno[1,2-b]furan-2-one
CC(C)=CC(=O)C[C@@H](C=O)[C@@H]1[C@@H](O)C[C@]2(C)C3=CC[C@@H]4[C@](C)(CC[C@@H](OC(C)=O)[C@@]4(C)C(O)=O)[C@H]3CC[C@@]12C	GR3	3-acetoxy-17-(1-formyl-5-methyl-3-oxo-hex-4-enyl)-16-hydroxy-4,10,13,14-tetramethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene-4-carboxylic acid
CC(C)=CC(=O)C[C@@H](C=O)[C@@H]1[C@@H](O)C[C@]2(CO)C3=CC[C@@H]4[C@](C)(CC[C@@H](OC(C)=O)[C@@]4(C)C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H]3C[C@H](O)[C@@]12C	GR4	r3-acetoxy-17-(1-formyl-5-methyl-3-oxo-hex-4-enyl)-12,16-dihydroxy-14-hydroxymethyl-4,10,13-trimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene-4-carboxylic acid idopyranosyl ester
CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2C[C@H]3CO[C@H]4OCC[C@@H]2[C@@H]34)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5	GR5	(2ar,4s,4ar,7ar,7br)-octahydro-2h-1,7-dioxacyclopenta[cd]inden-4-yl [(2s,3r)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
COc1ccc2c(OCC\C=C\CCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45)[S]2(=O)=O)c1	GR6	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(1s,2r)-1-benzyl-2-hydroxy-3-[(7e)-13-methoxy-1,1-dioxido-3,4,5,6,9,10-hexahydro-2h-11,1,2-benzoxathiazacyclotridecin-2-yl]propyl}carbamate
COc1ccc2c(COC\C=C\CCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45)[S]2(=O)=O)c1	GR7	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-3-hydroxy-4-[(7e)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3h)-yl]-1-phenylbutan-2-yl}carbamate
CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@@H]2C[C@@H]3CO[C@@H]4OCC[C@H]2[C@H]34)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5	GR8	(2as,4r,4as,7as,7bs)-octahydro-2h-1,7-dioxacyclopenta[cd]inden-4-yl [(2s,3r)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3cnc(N)c(n3)C(=O)Nc4cccnc4	GR9	3-amino-6-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-n-pyridin-3-ylpyrazine-2-carboxamide
CC(C)(CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC(O)=O	GRA	glutaryl-coenzyme a
NC1=Nc2n([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c(Br)nc2C(=O)N1	GRB	8-bromoguanosine 5'-(dihydrogen phosphate)
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@H](Cl)[P](O)(O)=O)O3	GRC	5'-o-[(r)-{[(r)-[(r)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)NCCCn2cnc3c(N)ncnc23	GRD	benzyl (s)-1-((2s,3s)-1-(3-(6-amino-9h-purin-9-yl)propylamino)-2-hydroxy-1-oxopentan-3-ylamino)-4-methyl-1-oxopentan-2-ylcarbamate
OC(=O)c1c(O)cccc1O	GRE	2,6-dihydroxybenzoic acid
N[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]1O	GRF	5-o-phosphono-beta-d-ribofuranosylamine
CC(C)=CCCC(/C)=C/CC\C(C)=C\CC\C(C)=C\CO[P](O)(=O)O[P](O)(O)=O	GRG	geranylgeranyl diphosphate
C[C@@H](C(=O)Nc1ccc(Oc2cccc(Cl)c2)c(c1)[S](N)(=O)=O)c3ccccc3	GRH	(2~{r})-~{n}-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-propanamide
COc1ccc(C=O)c2nc3cccc(C(O)=O)c3nc12	GRI	6-formyl-9-methoxyphenazine-1-carboxylic acid
C[C@H](O)[C@H]1O[C@@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(O)nc(N)nc34)[C@@H](O)[C@@H]1O	GRJ	[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{s},3~{s},4~{s},5~{r})-3,4-bis(oxidanyl)-5-[(1~{s})-1-oxidanylethyl]oxolan-2-yl] hydrogen phosphate
COc1ccc(cc1NC(=O)Cc2ccccc2)C(=O)NO	GRK	4-methoxy-~{n}-oxidanyl-3-(2-phenylethanoylamino)benzamide
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)[S](=O)(=O)c4ccc(CO)cc4	GRL	(3as,5r,6ar)-hexahydro-2h-cyclopenta[b]furan-5-yl (2s,3s)-3-hydroxy-4-(4-(hydroxymethyl)-n-isobutylphenylsulfonamido)-1-phenylbutan-2-ylcarbamate
C[C@@H](N1CC[C@@H](CC1)C(=O)NCc2ccc3OCOc3c2)c4cccc5ccccc45	GRM	n-(1,3-benzodioxol-5-ylmethyl)-1-[(1r)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
C[C@](N)(C(O)=O)c1ccccc1	GRN	2-phenyl-l-alanine
C[C@@H](C(O)=O)c1ccccc1	GRO	r-2-phenyl-proprionic acid
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)C[C@@H]1N=Cc5c(O)c(C)ncc5CO[P](O)(O)=O	GRP	 [(2r,3s,4r,5r)-5-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,5s,6r)-3-hydroxy-5-{[(1z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methyltetrahydro-2h-pyran-2-yl dihydrogen diphosphate
CC(C)=CCC/C(C)=C/C=O	GRQ	geranaldehyde
CCc1ccc(O[C@@H](Cc2ccccc2)C(O)=O)cc1	GRR	(2s)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)NCC(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2	GRT	(2~{s})-~{n}-[2-[[(2~{s})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-[[(2~{s})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide
CC(C)CNC(=O)c1n2ccccc2nc1C	GRV	2-methyl-~{n}-(2-methylpropyl)imidazo[1,2-a]pyridine-3-carboxamide
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2	GRW	(2~{s})-~{n}-[(2~{s},3~{r})-1-[[(2~{s})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2-[[(2~{r})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@@H](F)[P](O)(O)=O	GRX	(1r)-1,5-anhydro-1-[(s)-fluoro(phosphono)methyl]-d-glucitol
Cc1cc(C)nc(Nc2ccc(N)cc2)n1	GRY	~{n}1-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine
ONC(=O)c1cn(nn1)c2cc(Cl)ccc2Oc3ccc(F)cc3	GRZ	1-[5-chloranyl-2-(4-fluoranylphenoxy)phenyl]-~{n}-oxidanyl-1,2,3-triazole-4-carboxamide
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(S)=O)O3	GS	guanosine-5'-thio-monophosphate
CC[C@@H]1[C@H](C)C2=Cc3n4[Mg][N@]5C(=CC1=N2)C(=C6C(=O)[C@@H](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C(C)=O)[C@@H](C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C	GS0	bacteriochlorophyll a isomer
OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O	GS1	1-thio-beta-d-glucopyranose
CNC(=O)c1c(F)cccc1Nc2nc(Nc3cc4n(ccc4cc3OC)C(=O)CN(C)C)nc5[nH]ccc25	GS2	2-[(2-{[1-(n,n-dimethylglycyl)-5-methoxy-1h-indol-6-yl]amino}-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-n-methylbenzamide
COc1cc(ccc1Nc2nc3[nH]ccc3c(Nc4cccc(F)c4C(N)=O)n2)N5CCN(CC5)C(C)C	GS3	2-fluoro-6-{[2-({2-methoxy-4-[4-(1-methylethyl)piperazin-1-yl]phenyl}amino)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1S	GS4	4-thio-beta-d-glucopyranose
C[C@H](N1CC[C@H](N[S](=O)(=O)c2sc3ccc(Cl)cc3c2)C1=O)C(=O)N4CCOCC4	GS5	5-chloro-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1-benzothiophene-2-sulfonamide
C[C@H](N1CC[C@H](N[S](=O)(=O)c2sc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCOCC4	GS6	6-chloro-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1-benzothiophene-2-sulfonamide
COc1cc(C[S](C)(=O)=O)ccc1Nc2nc3[nH]ccc3c(Nc4cccc(F)c4C(N)=O)n2	GS7	2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
N[C@@H](CCC(=O)N[C@@H](CSO)C(=O)NCC(O)=O)C(O)=O	GS8	s-hydroxy-glutathione
OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@H]1O	GS9	naphthalen-2-yl 1-thio-beta-d-galactopyranoside
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[S](O)(=O)=O	GSA	o4-sulfonylgalactose
N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)NCC(O)=O)C(O)=O	GSB	s-benzyl-glutathione
CCS[C@H](N)C(O)=O	GSC	2-ethylthio glycine
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1S	GSD	4-thio-d-glucose
N[C@@H](CO[P@](O)(=O)OC[C@H](O)CO)C(O)=O	GSE	l-alpha-glycerophosphorylserine
N[C@@H](CCC(=O)N[C@@H](C[S](O)=O)C(=O)NCC(O)=O)C(O)=O	GSF	l-gamma-glutamyl-3-sulfino-l-alanylglycine
CCc1ccccc1NC(=O)Oc2ccc3N(C)C4C(C)(CC[N+]4(C)[O-])c3c2	GSG	1s,3as,8as-trimethyl-1-oxido-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl 2-ethylphenylcarbamate
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O	GSH	glutathione
CN(C)Cc1nccn1c2ccc(N3CC[C@H](N[S](=O)(=O)CCc4sc(Cl)cc4)C3=O)c(F)c2	GSI	2-(5-chlorothiophen-2-yl)-n-[(3s)-1-(4-{2-[(dimethylamino)methyl]-1h-imidazol-1-yl}-2-fluorophenyl)-2-oxopyrrolidin-3-yl]ethanesulfonamide
CC(C)N(CCN[S](C)(=O)=O)C(=O)[C@H](C)N1CC[C@H](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O	GSJ	1-pyrrolidineacetamide, 3-[[(6-chloro-2-naphthalenyl)sulfonyl]amino]-alpha-methyl-n-(1-methylethyl)-n-[2-[(methylsulfonyl)amino]ethyl]-2-oxo-, (alphas,3s)-
C[C@H](N1CC[C@H](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCOCC4	GSK	6-chloro-n-{(3s)-1-[(1s)-1-methyl-2-(4-morpholinyl)-2-oxo ethyl]-2-oxo-3-pyrrolidinyl}-2-naphthalenesulfonamide
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC	GSL	(2s,3r)-3-hydroxy-2-(tetradecanoylamino)octadecyl alpha-d-galactopyranosiduronic acid
CSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	GSM	l-gamma-glutamyl-s-methylcysteinylglycine
N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC([O-])=O)C([O-])=O	GSN	2-amino-5-[1-(carboxylatomethylcarbamoyl)-2-nitrososulfanyl-ethyl]amino-5-oxo-pentanoate
N[C@@H](CCC(=O)N[C@@H](CSC[C@@H](O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O	GSO	l-gamma-glutamyl-s-[(2s)-2-hydroxy-2-phenylethyl]-l-cysteinylglycine
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O	GSP	5'-guanosine-diphosphate-monothiophosphate
C[C@H](N1CC[C@H](N[S](=O)(=O)c2[nH]c3ccc(Cl)cc3c2)C1=O)C(=O)N4CCOCC4	GSQ	5-chloro-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-5-chloro-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-sulfonamide
OC[C@H](NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c4ccccc4	GSR	2'-deoxy-n2-(r)styrene oxide guanosine monophosphate
OC[C@@H](NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c4ccccc4	GSS	2'-deoxy-n2-(s)styrene oxide guanosine monophosphate
CC(C)=CCCC(/C)=C/CS[P@@](O)(=O)O[P](O)(O)=O	GST	geranyl s-thiolodiphosphate
N[C@@H](CCC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	GSU	o5'-(l-glutamyl-sulfamoyl)-adenosine
C[S](=O)(=O)c1ccccc1c2ccc(N3CC[C@H](N[S](=O)(=O)CCc4sc(Cl)cc4)C3=O)c(F)c2	GSV	2-(5-chlorothiophen-2-yl)-n-{(3s)-1-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-2-oxopyrrolidin-3-yl}ethanesulfonamide
N[C@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O	GSW	d-gamma-glutamyl-l-cysteinylglycine
C[C@H](N1CC[C@H](N[S](=O)(=O)c2sc(cc2)c3sc(Cl)cc3)C1=O)C(=O)N4CCOCC4	GSX	5'-chloro-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-2,2'-bithiophene-5-sulfonamide
NC1=Nc2nc(S)n(CCO)c2C(=O)N1	GSY	7-(2-hydroxyethyl)-8-mercaptoguanine
CC(C)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)[n+]2cc(CCc3ccccc3)[nH]c12	GSZ	n-[(5r,6r,7r,8s)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-8-yl]-2-methylpropanamide
COCc1c(O)c(C)ncc1CO	GT0	5-(hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol
COCc1c(O)c(C)ncc1CO[P](O)(O)=O	GT1	[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
ONC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2Cl)c1	GT2	4-chloranyl-3-[(2,4-dichlorophenyl)carbonylamino]-~{n}-oxidanyl-benzamide
C[C@@H](O)[C@@H](CO)NC(=O)Cn1cnc2C(=O)NC(=Nc12)N	GT3	2-(2-azanyl-6-oxidanylidene-1h-purin-9-yl)-n-[(2r,3r)-1,3-bis(oxidanyl)butan-2-yl]ethanamide
COCC(=O)Nc1ccc(O)cc1	GT4	~{n}-(4-hydroxyphenyl)-2-methoxy-ethanamide
COC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1sc(C)nc1)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2	GT5	~{n}-[(2~{s})-1-[[(2~{s})-1-[[(2~{s})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-methoxy-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc2c([nH]c3cc(F)ccc23)c4[nH]c5cc(F)ccc5c4C[C@@H]6C[C@H](O)CN6C(=O)[C@H](CC)NC(=O)[C@H](C)NC	GT6	(2s,2's)-n,n'-[(6,6'-difluoro-1h,1'h-2,2'-biindole-3,3'-diyl)bis{methanediyl[(2r,4s)-4-hydroxypyrrolidine-2,1-diyl][(2s)-1-oxobutane-1,2-diyl]}]bis[2-(methylamino)propanamide]
O=C(CC#N)NC1CCCCC1	GT7	2-cyano-~{n}-cyclohexyl-ethanamide
COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CCC3CCCCC3)[C@@H](O)C(C)(C)O)cc1	GT8	(2~{s})-~{n}-[(3~{s},4~{r})-1-cyclohexyl-5-methyl-4,5-bis(oxidanyl)hexan-3-yl]-3-(4-methoxyphenyl)-2-[[(2~{s})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
CCCCCCCCCSC[C@H](N)C(O)=O	GT9	s-nonyl-cysteine
C[n+]1cn([C@@H]2O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O)c6N=C(N)NC(=O)c16	GTA	p1-7-methylguanosine-p3-adenosine-5',5'-triphosphate
N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O	GTB	s-(p-nitrobenzyl)glutathione
OC(=O)[C@@H]1CCCC[C@@H]1C2=NNC(=S)N2	GTC	(1r,2s)-2-(5-thioxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid
N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1C(=C[C@@H](C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O	GTD	1-(s-glutathionyl)-2,4,6-trinitrocyclohexa-2,5-diene
[OH]	GTE	glucose 4-o4 group
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)C2(F)F	GTF	2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate)
C[n+]1cn([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)NC(=Nc45)N)[C@@H](O)[C@H]2O)c6N=C(N)NC(=O)c16	GTG	7-methyl-guanosine-5'-triphosphate-5'-guanosine
C[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)[C@H](N)C(O)=O	GTH	3-o-glucopyranosyl-threonine-[2-deoxy-2-acetamido-glucopyranoside]
C1CN(CCN1)c2snc(n2)c3ccccc3	GTI	1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine
CCCn1c(NC(=O)CC)nc2ccccc12	GTJ	~{n}-(1-propylbenzimidazol-2-yl)propanamide
O[C@@H]1O[C@H]([C@H](O)[C@H]1O)[C@H](O)C(O)=O	GTK	beta-d-galactofuranuronic acid
OC[C@H]1NC(=N\O)/[C@H](O)[C@@H](O)[C@H]1O	GTL	(2e,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-piperidinone
CO[C@@H]1O[C@H](CO)[C@@H](S)[C@H](O)[C@H]1O	GTM	methyl 4-thio-beta-d-glucopyranoside
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O	GTN	phosphoaminophosphonic acid guanylate ester
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O	GTO	phosphomethylphosphonic acid-guanylate ester
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	GTP	guanosine-5'-triphosphate
OC(=O)c1cc(O)ccc1O	GTQ	2,5-dihydroxybenzoic acid
O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O	GTR	beta-d-galactopyranuronic acid
N[C@@H](CCC(=O)N[C@@H](C[S](O)(=O)=O)C(=O)NCC(O)=O)C(O)=O	GTS	glutathione sulfonic acid
[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O	GTT	glutathione
CC#C[C@]1(CCOC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F	GTU	n-[3-[(4r)-2-azanyl-4-prop-1-ynyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
Cc1cc(C)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O	GTV	[(5,7-dimethyl-2-oxo-2h-1-benzopyran-4-yl)methyl]phosphonic acid
CC(C)C[C@H](NC(=O)c1sc(C)nc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CC[S](C)(=O)=O)Cc3ccc(CN)cc3	GTW	~{n}-[(2~{s})-1-[[(2~{s})-1-[[(2~{s})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(O)=O	GTX	s-hexylglutathione
CCCCCCCCSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	GTY	l-gamma-glutamyl-s-octyl-d-cysteinylglycine
OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)c2nnnn12	GTZ	(5r, 6s, 7s, 8s)-5-hydroxymethyl-6,7,8-trihydroxy-tetrazolo[1,5-a]piperidine
O[C@@H]1O[C@H](CO[S]([O-])(=O)=O)[C@@H](O)[C@H](O[S]([O-])(=O)=O)[C@H]1O[S]([O-])(=O)=O	GU0	2,3,6-tri-o-sulfonato-beta-d-glucopyranose
CO[C@H]1[C@H](O)O[C@@H]([C@@H](O)[C@@H]1OC)C(O)=O	GU1	2,3-di-o-methyl-beta-d-glucopyranuronic acid
CO[C@H]1[C@H](O)O[C@H]([C@@H](O)[C@@H]1OC)C(O)=O	GU2	2,3-di-o-methyl-alpha-l-idopyranuronic acid
CO[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](OC)[C@H]1O[S](O)(=O)=O	GU3	methyl 3-o-methyl-2,6-di-o-sulfo-alpha-d-glucopyranoside
O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O	GU4	2,3,4,6-tetra-o-sulfonato-alpha-d-glucopyranose
CO[C@H]1[C@@H](O)O[C@H](CO[S]([O-])(=O)=O)[C@@H](O)[C@@H]1OC	GU5	2,3-di-o-methyl-6-o-sulfonato-alpha-d-glucopyranose
O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O	GU6	2,3,6-tri-o-sulfo-alpha-d-glucopyranose
NC1=Nc2ncn(CCNC(CO)CO)c2C(=O)N1	GU7	2-amino-7-[2-(2-hydroxy-1-hydroxymethyl-ethylamino)-ethyl]-1,7-dihydro-purin-6-one
COC[C@H]1O[C@@H](O)[C@H](OC)[C@@H](OC)[C@@H]1O	GU8	2,3,6-tri-o-methyl-beta-d-glucopyranose
COC[C@H]1O[C@H](O)[C@H](OC)[C@@H](OC)[C@@H]1O	GU9	2,3,6-tri-o-methyl-alpha-d-glucopyranose
OC(=O)CCCC(O)=O	GUA	glutaric acid
OC[C@@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCCc4ccccc4)ncnc23	GUB	9-alpha-l-lyxofuranosyl-n-(2-phenylethyl)-9h-purin-6-amine
Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C@]3(C)Cc4c(F)nccc4C(=N3)N)C#N	GUC	n-[3-[(3s)-1-azanyl-5-fluoranyl-3-methyl-4h-2,6-naphthyridin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide
OC[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1O	GUD	glucose-uridine-c1,5'-diphosphate
NC1=NC(=O)C2=C(NC[C@@H]3CN(C=[N+]23)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1	GUE	5,10-methenyltetrahydrofolate
O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1F)C(O)=O	GUF	2-deoxy-2-fluoro-beta-d-glucopyranuronic acid
CC(C)NC(=O)c1ccc2ccccc2n1	GUG	~{n}-propan-2-ylquinoline-2-carboxamide
O[Mo]1(O)(O)(O)[O+]2[Mo](O)(O)(O)(O)[O+]3[Mo]4(O)(O)(O)O[Mo]5(O)(O)(O)(O)[O+]6[Mo](O)(O)(O)(O)[O+]1[Mo]236(O)[O+]45	GUH	mo6 cluster
COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[S](=O)(=O)C(C)C)n2)N4CCC(CC4)N5CCN(C)CC5	GUI	5-chloro-n-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-n'-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
Cc1sc2n3c(C)nnc3COCc2c1Cc4ccccc4	GUJ	3-benzyl-2,9-dimethyl-4h,6h-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine
CC(C)Nc1cc(Cl)nn2c(cnc12)c3ccc4n[nH]cc4c3	GUK	6-chloranyl-3-(2~{h}-indazol-5-yl)-~{n}-propan-2-yl-imidazo[1,2-b]pyridazin-8-amine
OC[C@]1(F)O[C@H](F)[C@@H](O)[C@@H](O)[C@@H]1O	GUL	(2r,3s,4r,5s)-2,6-difluoro-2-(hydroxymethyl)oxane-3,4,5-triol
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)Oc3ccc4C(=CC(=O)Oc4c3)C	GUM	4-methyl-umbelliferyl-n-acetyl-chitobiose
NC1=Nc2[nH]cnc2C(=O)N1	GUN	guanine
NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1N=CN[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	GUO	[(2r,3s,4r,5r)-5-[4-aminocarbonyl-5-[(e)-[[(2r,3r,4s,5r)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]amino]methylideneamino]imidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	GUP	alpha-l-gulopyranose
COc1ccccc1C2=C(Nc3sc4ccccc4n3)C(=O)NC2=O	GUQ	3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
O=C1N[C@@H]2NC(=O)N[C@@H]2N1	GUR	glycoluril
C[C@H](N=Cc1cc(NC(N)=N)ccc1O)C(O)=O	GUS	(e)-n-[(5-carbamimidamido-2-hydroxyphenyl)methylidene]-l-alanine
CCN1C=Nc2[nH]c(c3ccc(cc3)N4CCN(C)CC4)c(c5cccc(NC(=O)C=C)c5)c2C1=O	GUT	~{n}-[3-[3-ethyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxidanylidene-7~{h}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(=O)N[S](C)(=O)=O	GUU	3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-n-(methanesulfonyl)propanamide
CNC(=O)Nc1cccc(c1)c2ccnc(C)n2	GUV	1-methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
COc1ncnc2[nH]cc(c3cccc(NC(=O)C=C)c3)c12	GUW	~{n}-[3-(4-methoxy-7~{h}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]prop-2-enamide
O[C@@H]1[C@@H](O)[C@H]2[C@@H]([C@@H]([C@H]1O)C(O)=O)N2CCCCCCCCN=[N+]=[N-]	GUX	(1~{r},2~{s},3~{r},4~{s},5~{s},6~{r})-7-[8-[(azanylidene-{4}-azanylidene)amino]octyl]-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid
CCCn1nnnc1NC(=O)c2occc2	GUY	~{n}-(1-propyl-1,2,3,4-tetrazol-5-yl)furan-2-carboxamide
O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1F)C(O)=O	GUZ	2-deoxy-2-fluoro-alpha-d-glucopyranuronic acid
CN1CCN(CC1)C2CCN(CC2)C(=O)Nc3cc(Oc4ccc(NC(=O)C5(CC5)C(=O)Nc6ccc(F)cc6)c(F)c4)ccn3	GV0	golvatinib 
CN(C)c1ncnc2sc(C)c(C)c12	GV1	~{n},~{n},5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine
Cn1ccc2ccc(cc12)c3cc(Nc4cnccc4C(=O)NC5CCOCC5)cc6nccnc36	GV2	3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{n}-(oxan-4-yl)pyridine-4-carboxamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=N)Nc4ccccc4)[C@@H](O)[C@H]3O	GV3	5'-s-[3-(n'-phenylcarbamimidamido)propyl]-5'-thioadenosine
Cn1nc(C)c(NC(=O)CC#N)c1C	GV4	2-cyano-~{n}-(1,3,5-trimethylpyrazol-4-yl)ethanamide
CN(C)c1cccc(c1)c2cc(Nc3cnccc3[S](C)(=O)=O)cc4nccnc24	GV5	8-[3-(dimethylamino)phenyl]-~{n}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine
CC[C@H](C)[C@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	GV6	[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2s,3s)-2-azanyl-3-methyl-pentanoate
Cc1cc(Nc2ccc(O)cc2)n3ncnc3n1	GV7	4-[(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenol
Cc1coc2ccc(cc12)c3cc(Nc4cnccc4[S](C)(=O)=O)cc5nccnc35	GV8	8-(3-methyl-1-benzofuran-5-yl)-~{n}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine
CC(=O)Nc1ccsc1C(O)=O	GV9	3-(acetylamino)thiophene-2-carboxylic acid
NC(=N)NCCCCC(O)=O	GVA	5-{[amino(imino)methyl]amino}pentanoic acid
COc1ccc(cc1OC)N2CC[C@H](N)[C@@H](C2)c3cccc(C)c3	GVB	(3r,4s)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine
Cc1nc(nn1c2cc(Cl)cc(Cl)c2)C(O)=O	GVC	1-(3,5-dichlorophenyl)-5-methyl-1h-1,2,4-triazole-3-carboxylic acid
N#CCC1C=CC(C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2	GVD	[4-({4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-dien-1-yl]acetonitrile
COC(=O)CCCN	GVE	methyl 4-aminobutanoate
O[P](O)(=O)Oc1ccc(O[P](O)(O)=O)c(O[P](O)(O)=O)c1O[P](O)(O)=O	GVF	benzene-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]
Cc1n[nH]cc1c2ccccc2	GVG	3-methyl-4-phenyl-1h-pyrazole
[nH]1ccc2cccnc12	GVH	1h-pyrrolo[2,3-b]pyridine
CNCc1ccc(cc1)c2ncnc3[nH]cnc23	GVI	n-methyl-1-[4-(9h-purin-6-yl)phenyl]methanamine
N[C@@H](c1ccccc1)c2ccc(cc2)c3ncnc4[nH]cnc34	GVJ	(s)-1-phenyl-1-[4-(9h-purin-6-yl)phenyl]methanamine
Clc1ccc(cc1)C2(CCNCC2)c3ccc(cc3)c4ncnc5[nH]cnc45	GVK	6-{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl}-9h-purine
CC(C)(CO[P@](O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)C(N)=O	GVL	o-[(r)-{[(3r)-4-amino-3-hydroxy-2,2-dimethyl-4-oxobutyl]oxy}(hydroxy)phosphoryl]-l-serine
CC(C)(C)C[C@@H](O)CC(O)=O	GVM	(3r)-3-hydroxy-5,5-dimethylhexanoic acid
NC[C@@H](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3	GVN	(2r)-2-(4-chlorophenyl)-2-[4-(1h-pyrazol-4-yl)phenyl]ethanamine
NC[C@H](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3	GVO	(2s)-2-(4-chlorophenyl)-2-[4-(1h-pyrazol-4-yl)phenyl]ethanamine
Clc1ccc(cc1)C2(CCNCC2)c3ccc(cc3)c4c[nH]nc4	GVP	4-(4-chlorophenyl)-4-[4-(1h-pyrazol-4-yl)phenyl]piperidine
NC[C@H](c1ccccc1)c2ccc(Cl)cc2	GVQ	(2r)-2-(4-chlorophenyl)-2-phenylethanamine
ONC(=O)[C@@H](Cc1ccc2ccccc2c1)N[S](=O)(=O)c3ccc4ccccc4c3	GVR	(2r)-n-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide
CCOC(=O)CC1(COC1)N2C=C(C#CCN[S](=O)(=O)C3CC3)C(=NC2=O)N	GVS	ethyl {3-[4-amino-5-{3-[(cyclopropylsulfonyl)amino]prop-1-yn-1-yl}-2-oxopyrimidin-1(2h)-yl]oxetan-3-yl}acetate
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	GVT	3,6,9,12,15,18,21,24,27-nonaoxaheptatriacontan-1-ol
CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(C)=C\C(O)=O)OC(=O)CCC(O)=O	GVU	(2e,4s,5s,6e,8e)-10-[(2s,3r,6s,8r,9s)-3-butyl-9-methyl-2-[(1e,3e)-3-methyl-5-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-3-(4-oxidanyl-4-oxidanylidene-butanoyl)oxy-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyl-5-oxidanyl-deca-2,6,8-trienoic acid
CCC(=O)Nc1ccc(C)cc1O	GVV	~{n}-(4-methyl-2-oxidanyl-phenyl)propanamide
COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@H]3CC[C@@H]4CCCC[C@H]4C3)[C@@H](O)C(C)(C)O)cc1	GVW	(2~{s})-~{n}-[(2~{s},3~{r})-1-[(4~{a}~{s},8~{a}~{s})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydronaphthalen-2-yl]-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{s})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
N[C@@H](CCC(=O)N[C@@H](CSC(=S)NCCc1ccccc1)C(=O)NCC(O)=O)C(O)=O	GVX	l-gamma-glutamyl-s-[(2-phenylethyl)carbamothioyl]-l-cysteinylglycine
Nc1sc(nn1)c2ccc(O)cc2	GVY	4-(5-amino-1,3,4-thiadiazol-2-yl)phenol
COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@@H]3CCC[C@@H]4CCCC[C@@H]34)[C@@H](O)C(C)(C)O)cc1	GVZ	(2~{s})-~{n}-[(2~{s},3~{r})-1-[(1~{s},4~{a}~{s},8~{a}~{r})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydronaphthalen-1-yl]-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{s})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
Cc1cc(SCc2sc(nc2C)c3ccc(c(F)c3)C(F)(F)F)ccc1OCC(O)=O	GW0	{4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid
Cn1ncc(Cl)c1C(=O)N2CCCCC2	GW1	(4-chloranyl-2-methyl-pyrazol-3-yl)-piperidin-1-yl-methanone
COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@@H]3CCC[C@@H]4CCCC[C@@H]34)[C@@H](O)[C@H](C)CO)cc1	GW2	(2~{s})-~{n}-[(2~{s},3~{s},4~{r})-1-[(1~{s},4~{a}~{s},8~{a}~{r})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydronaphthalen-1-yl]-4-methyl-3,5-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{s})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
CCC(CC)n1ccc2c1ccc3nc(N)nc(N)c23	GW3	7-(1-ethyl-propyl)-7h-pyrrolo-[3,2-f]quinazoline-1,3-diamine
CC(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)Nc4ccccc4C(=O)c5ccccc5	GW4	n-[(2s)-2-[(2-benzoylphenyl)amino]-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}propyl]acetamide
CCC(/c1ccccc1)=C(\c2ccccc2)c3ccc(\C=C\C(O)=O)cc3	GW5	(2e)-3-{4-[(1e)-1,2-diphenylbut-1-enyl]phenyl}acrylic acid
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c5occc5)C(=O)SCF	GW6	(6alpha,11alpha,14beta,16alpha,17alpha)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoan drosta-1,4-dien-17-yl furan-2-carboxylate
CCc1sc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2c1	GW7	n-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-ethylthieno[3,2-d]pyrimidin-4-amine
CN1CCN(CC1)C(=O)c2cccc(NC(=O)Nc3ccc(cc3)N(C)c4ccnc(Nc5ccc(C[S](C)(=O)=O)cc5)n4)c2	GW8	1-(4-{methyl[2-({4-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]amino}phenyl)-3-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea
[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccccc2	GW9	2-chloro-5-nitro-n-phenylbenzamide
COCC(=O)Nc1cccc(NC(C)=O)c1	GWA	~{n}-(3-acetamidophenyl)-2-methoxy-ethanamide
CC(C)C1=C(OC#CC2CC2)c3cc(F)ccc3NC1=O	GWB	4-[(cyclopropylethynyl)oxy]-6-fluoro-3-isopropylquinolin-2(1h)-one
COc1ccc(cc1)N(C)c2nc(Cl)nc3cccc(F)c23	GWC	2-chloranyl-5-fluoranyl-n-(4-methoxyphenyl)-n-methyl-quinazolin-4-amine
Oc1c(Br)cc(cc1Br)\C=C/2C(=O)Nc3ccc(I)cc/23	GWD	(3e)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1,3-dihydro-2h-indol-2-one
Cc1cc(ccc1NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(F)cc(c3)C(F)(F)F)[S](N)(O)O	GWE	n-{4-[amino(dihydroxy)-lambda~4~-sulfanyl]-2-methylphenyl}-2-(4-chloro-2-{[3-fluoro-5-(trifluoromethyl)phenyl]carbonyl}phenoxy)acetamide
OC(=O)c1cc(F)c2nc(sc2c1)N3[C@@H]4CC[C@H]3C[C@H](C4)OCc5c(onc5c6ccccc6OC(F)(F)F)C7CC7	GWF	tropifexor
Cn1nc(C(N)=O)c2ccccc12	GWG	1-methylindazole-3-carboxamide
C[C@@H](Oc1cc(cnc1N)c2cccc(c2)[S](C)(=O)=O)c3cc(F)ccc3N4NC=CN4	GWH	3-{(1r)-1-[2-(1,3-dihydro-2h-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}-5-[3-(methylsulfonyl)phenyl]pyridin-2-amine
CCC(=O)N[S](=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(Cl)cc(c3)C#N)c(C)c1	GWI	n-({4-[({4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}acetyl)amino]-3-methylphenyl}sulfonyl)propanamide
Cc1cc(ccc1NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(Cl)cc(c3)C#N)[S](N)(=O)=O	GWJ	2-{4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}-n-(2-methyl-4-sulfamoylphenyl)acetamide
COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@H]3CC[C@H](C)CC3)[C@@H](O)C(C)(C)O)cc1	GWK	(2~{s})-3-(4-methoxyphenyl)-~{n}-[(2~{s},3~{r})-4-methyl-1-(4-methylcyclohexyl)-3,4-bis(oxidanyl)pentan-2-yl]-2-[[(2~{s})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(N)=O	GWL	3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanamide
Cc1ccc(O[P](O)(O)=O)cc1	GWM	(4-methylphenyl) dihydrogen phosphate
O[Mo]12(O)(O)O[Mo]34(O)(O)O[Mo]567(O)O[Mo]89(O)(O)O[Mo]%10(O)(O)(O)[O+]8[Mo]%11%12(O)(O[Mo]%13(O)(O)([O+]1[Mo](O)(O5)([O+]23)([O+]46)[O+]%11%13)[O+]%10%12)[O+]79	GWN	mo8 cluster
N[C@@H](Cc1ccccc1)[C@H](O)C[C@@H](Cc2ccccc2)C(O)=O	GWO	(2r,4r,5s)-5-azanyl-4-oxidanyl-6-phenyl-2-(phenylmethyl)hexanoic acid
NC(=O)c1c[nH]c(n1)C2CC2	GWP	2-cyclopropyl-1~{h}-imidazole-4-carboxamide
N#Cc1ccc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru-4]578([n+]9cccc%10ccc%11ccc[n+]7c%11c9%10)[n+]%12cccc%13ccc%14ccc[n+]8c%14c%12%13)c3nc2c1	GWQ	ruthenium (bis-(phenanthroline)) (11-cyano-dipyridophenazine)
CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4cccc(Cl)c4)nc12	GWR	8-(3-chloranylphenoxy)-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione
O=C(CC1CCCCC1)Nc2cccnc2	GWS	2-cyclohexyl-~{n}-pyridin-3-yl-ethanamide
COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](C[C@H]3CC[C@@H](CC3)C4CCCCC4)[C@@H](O)C(C)(C)O)cc1	GWT	(2~{s})-~{n}-[(2~{s},3~{r})-1-(4-cyclohexylcyclohexyl)-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{s})-2-(2-morpholin-4-ium-4-ylethanoylamino)propanoyl]amino]propanamide
NCCCN(CCNC(=O)NCc1ccccc1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	GWU	5'-{(3-aminopropyl)[2-(benzylcarbamamido)ethyl]amino}-5'-deoxyadenosine
CC(C)NCc1ccc(cc1)N(C)C	GWV	~{n},~{n}-dimethyl-4-[(propan-2-ylamino)methyl]aniline
O[Mo](O)(O)(O)O	GWW	pentakis(oxidanyl)molybdenum
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C2)NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCCN)C(O)=O	GWX	(2s)-6-amino-2-[[(1r)-1-(cyclohexylmethyl)-2-oxo-2-[[(2s)-1,7,7-trimethylnorbornan-2-yl]amino]ethyl]arbamoylamino]hexanoic acid
CN(C[C@@H]1CCOC1)c2ncncc2Cl	GWY	5-chloranyl-~{n}-methyl-~{n}-[[(3~{s})-oxolan-3-yl]methyl]pyrimidin-4-amine
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN3CCOCC3)[C@@H](O)C(C)(C)O	GWZ	(2~{s})-~{n}-[(2~{s})-1-[[(3~{r},4~{s})-2,6-dimethyl-2,3-bis(oxidanyl)heptan-4-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-methyl-2-[[(2~{s})-2-(2-morpholin-4-ylethanoylamino)-4-phenyl-butanoyl]amino]pentanamide
Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1	GX0	1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)NCCS)O3	GX1	2'-deoxy-5'-o-{(s)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}guanosine
O[Mo]12O[Mo]345O[Mo]6(O)(O)(O3)O[Mo]78(O1)O[Mo]9(O)(O)(O7)O[Mo]%10%11(O2)O[Mo](O)(O)(O4)(O%10)O[Mo]%12%13%14(O)O[Mo]%15(O)O[Mo]%16(O)(O6)(O[Mo](O)(O)(O5)(O%12)O%13)O[Mo](O)(O)(O8)(O%16)O[Mo]%17(O)(O%15)(O9)O[Mo](O)(O)(O%11)(O%14)O%17	GX2	mo14o47 cluster
CNc1ncc2C=C(C(=O)N(CCCN3CCN(CC3)C(=O)C=C)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl	GX3	6-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
Fc1ccc(cc1)N2CCN(CC2)C(=O)C3CC3	GX4	cyclopropyl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
COc1ccc(cc1)N(C)c2nc(Cl)nc3cccnc23	GX5	2-chloranyl-n-(4-methoxyphenyl)-n-methyl-pyrido[3,2-d]pyrimidin-4-amine
CC#C[C@@]1(N=C(N)OCC12CC(F)(F)C2)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F	GX6	n-[3-[(9s)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
O=C1NC=C(NC2CCCCC2)C(=O)N1	GX7	5-(cyclohexylamino)pyrimidine-2,4(1h,3h)-dione
COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ccc(N(CC(O)=O)[S](=O)(=O)c3ccc(OC)cc3)c(OCc4ccccc4)c2	GX8	2-[[4-[2-hydroxy-2-oxoethyl-(4-methoxyphenyl)sulfonyl-amino]-3-phenylmethoxy-phenyl]-(4-methoxyphenyl)sulfonyl-amino]ethanoic acid
Cn1cnc(c1)c2ccc(OC3CCN(CC3)C(=O)Cc4ccc(OC(F)(F)F)cc4)c(c2)C(N)=O	GXA	5-(1-methyl-1h-imidazol-4-yl)-2-[(1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl)oxy]benzamide
CC(=O)NCCN(CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(N)=O)C(=O)c1ccc(Cn2cc(CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)nn2)cc1)C(=O)c4ccc(Cn5cc(COC6(CC(O)C(NC(C)=O)C(O6)C(O)C(O)CO)C(O)=O)nn5)cc4	GXB	sialylated precision glycomacromolecule
CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC[S](=O)(=O)NC(C)=O	GXC	n-[2-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)ethanesulfonyl]acetamide
OC(=O)C(=O)CC(=O)c1c(Cl)cccc1Cl	GXD	4-(2,6-dichlorophenyl)-2,4-dioxobutanoic acid
[SeH]c1ccccc1	GXE	benzeneselenol
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=N)Nc4cccc(c4)c5ccc(Cl)cc5)[C@@H](O)[C@H]3O	GXF	5'-s-{3-[n'-(4'-chloro[1,1'-biphenyl]-3-yl)carbamimidamido]propyl}-5'-thioadenosine
OC(=O)C(=O)CC(=O)c1c(F)cccc1F	GXG	4-(2,6-difluorophenyl)-2,4-dioxobutanoic acid
COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3sc(NNc4ccccc4)nc3c5ccc(F)cc5)c1	GXH	3-(2,5-dimethoxyphenyl)-~{n}-[4-[4-(4-fluorophenyl)-2-(2-phenylhydrazinyl)-1,3-thiazol-5-yl]pyridin-2-yl]propanamide
COc1ccc(cc1)N(C)c2nc(Cl)nc3cc(F)ccc23	GXI	2-chloranyl-7-fluoranyl-n-(4-methoxyphenyl)-n-methyl-quinazolin-4-amine
CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C@@H](C)C(O)=O	GXJ	(2r)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-2-methylpropanoic acid
Clc1cc(NCC2CC2)c3ncc(n3n1)c4ccc5n[nH]cc5c4	GXK	6-chloranyl-~{n}-(cyclopropylmethyl)-3-(2~{h}-indazol-5-yl)imidazo[1,2-b]pyridazin-8-amine
OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	GXL	alpha-l-galactopyranose
OC(=O)\C(O)=C\C(=O)c1ccccc1[N+]([O-])=O	GXM	(2z)-2-hydroxy-4-(2-nitrophenyl)-4-oxobut-2-enoic acid
COc1cc2CN(CCc2cc1O[S](N)(=O)=O)Cc3cc(Br)c(OC)c(OC)c3	GXN	[2-[(3-bromanyl-4,5-dimethoxy-phenyl)methyl]-7-methoxy-3,4-dihydro-1~{h}-isoquinolin-6-yl] sulfamate
CC[C@@H]1C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F)Oc4nccc5cc(OC)c(F)cc45)C(=O)N[S](=O)(=O)C6(C)CC6	GXO	[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl] ~{n}-[(1~{s},4~{r},6~{s},7~{z},11~{r},13~{r},14~{s},18~{r})-13-ethyl-18-(7-fluoranyl-6-methoxy-isoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate
O[C@@H](CC(=O)C(O)=O)C=O	GXP	(4s)-4-hydroxy-2,5-dioxopentanoic acid
NCCCN[C@@H]1CC[C@H](CC1)NCCCN	GXQ	n,n'-bis(3-aminopropyl)-1,4-cyclohexanediamine
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	GXR	(8~{s},9~{r},10~{s},11~{s},13~{s},14~{s},16~{s},17~{r})-9-chloranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
O[C@H](CC(=O)C(O)=O)C=O	GXS	(4r)-4-hydroxy-2,5-dioxopentanoic acid
O=CC=O	GXT	ethanedial
COCCn1c(C)[n+](Cc2cnccn2)c3C(=O)c4ccccc4C(=O)c13	GXU	1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione
OC[C@H](O)C=O	GXV	l-glyceraldehyde
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]23O[W]456O[W]78O[Cu@@]9%10O[W]%11%12O[W]%13%14O[W]%15%16O[W]1(O9)(O%11)O[W](O7)(O4)O[W]%17%18(O[PH]%19%20O[W]%21%22%23O[W]%24(O5)O[W](O2)(O%10)(O8)O[W](O3)(O%12)(O%24)O[W](O%19)(O%13)(O%21)O[W]%25%26(O%22)O[W]%27(O%14)(O%15)O[W](O[W](O6)(O%17)O%23)(O%18)(O%25)[O]%20%26%27)O%16	GXW	cu(ii)-substituted wells-dawson
COc1cc(Br)c(OC)cc1N	GXY	4-bromo-2,5-dimethoxyaniline
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]23O[W]456O[Ni@@]78O[W]9%10O[W]%11%12O[W](O2)(O7)(O[W]%13%14O[W]%15(O4)O[W]%16%17%18O[PH]%19%20O[W]%21(O%11)(O%13)O[W]%22%23(O%19)O[W](O[W]%24(O[W](O[W]1(O8)(O9)O%24)(O5)O%16)O[W](O3)(O%10)(O%12)O%22)(O%17)O[W]%25%26(O%18)O[W]%27(O%15)(O%14)O[W](O%21)(O%23)(O%25)[O]%20%26%27)O6	GXZ	ni(ii)-substituted wells-dawson
COC(=O)CCSC(=O)C[C@@H](O)\C=C\CCC[C@@H](C)O	GY0	methyl 3-[(e,3r,9r)-3,9-bis(oxidanyl)dec-4-enoyl]sulfanylpropanoate
COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(O)=O)c5)cc1OC	GY1	2-[3-[(1~{r})-1-[(2~{s})-1-[(2~{s})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
COc1ccc(cc1)N(C)c2nc(Cl)nc3ccc(F)cc23	GY2	2-chloranyl-6-fluoranyl-n-(4-methoxyphenyl)-n-methyl-quinazolin-4-amine
CCc1cc(C)cc(C=C)c1C2C(=O)N3CCOCCN3C2=O	GY3	8-(2-ethenyl-6-ethyl-4-methylphenyl)tetrahydro-7h-pyrazolo[1,2-d][1,4,5]oxadiazepine-7,9(8h)-dione
OC(=O)C1=C(O)C(=O)NC(=N1)[C@@H]2CCCN2C(=O)Cc3ccc(Cl)cc3	GY4	2-{(2s)-1-[(4-chlorophenyl)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
COCCNC(=O)C1=C(O)C(=O)NC(=N1)[C@@H]2CCCN2C(=O)COc3ccccc3	GY5	5-hydroxy-n-(2-methoxyethyl)-6-oxo-2-[(2s)-1-(phenoxyacetyl)pyrrolidin-2-yl]-1,6-dihydropyrimidine-4-carboxamide
OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)c3c(Cl)cccc3Cl)C(=O)NCCc4ccccc4	GY6	2-[(2s)-1-(2,6-dichlorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-n-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)c3c(F)cccc3F)C(=O)NCCc4ccccc4	GY7	2-[(2s)-1-(2,6-difluorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-n-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)c3c(Cl)cncc3Cl)C(=O)NC4Cc5ccccc5C4	GY8	2-[(2s)-1-(3,5-dichloropyridine-4-carbonyl)pyrrolidin-2-yl]-n-(2,3-dihydro-1h-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropy rimidine-4-carboxamide
OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)COc3ccccc3Cl)C(=O)NCCOc4ccccc4	GY9	2-{(2s)-1-[(2-chlorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-n-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
COc1cc2CC(Cc2cc1OC)NC(=O)C3=C(O)C(=O)NC(=N3)[C@@H]4CCCN4C(=O)CSc5ccccc5Cl	GYA	2-[(2s)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-n-(5,6-dimethoxy-2,3-dihydro-1h-inden-2-yl)-5-hydroxy-6-ox o-1,6-dihydropyrimidine-4-carboxamide
CNC(=O)N1N=C(c2ccc(N)c(Br)c2)c3cc4OCOc4cc3C[C@H]1C	GYB	(8r)-5-(4-amino-3-bromophenyl)-n,8-dimethyl-8,9-dihydro-2h,7h-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
N[C@@H](CS)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O	GYC	[(4z)-2-[(1r)-1-amino-2-mercaptoethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
N[C@H](CCCNC(N)=N)C(=O)NCCCNCCCNCCCCCNC(=O)[C@@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O	GYD	n~1~-{5-[(3-{[3-(d-arginylamino)propyl]amino}propyl)amino]pentyl}-n~2~-[(2,4-dihydroxyphenyl)acetyl]-d-aspartamide
C[C@@H](O)[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O	GYE	beta-d-fucofuranose
COC(=O)CCS	GYF	methyl 3-sulfanylpropanoate
CC(=O)N[C@@H]1[C@H](C[C@H](O[C@H]1[C@H](O)[C@H](O)CO)[S](O)(=O)=O)NC(N)=N	GYG	(1r)-4-acetamido-1,5-anhydro-3-carbamimidamido-2,3,4-trideoxy-1-sulfo-d-glycero-d-galacto-octitol
CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(=O)N[S](=O)(=O)C(C)C	GYI	3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-n-(propane-2-sulfonyl)propanamide
CNC(=O)N1N=C(c2ccc(N)cc2)c3cc4OCOc4cc3C[C@H]1C	GYK	(8r)-5-(4-aminophenyl)-n,8-dimethyl-8,9-dihydro-2h,7h-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
CCC(=O)Nc1cccc(c1)c2n[nH]c(NCc3c(F)cccc3Cl)n2	GYL	n-[3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1h-1,2,4-triazol-3-yl)phenyl]propanamide
CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO	GYM	(2r)-2,3-dihydroxypropyl tetradecanoate
C[C@@H]1C[C@@H]2CC[C@H](O)C(=C/[C@H]3C(=C(CC[C@@]34CCCN=C4CC/C=C(C)/[C@@H]1O2)[C@@H]5C[C@H](C)C(=O)O5)C)/C	GYN	gymnodimine a
COc1ccccc1[C@@H]2C[C@@H]2NC(=O)c3ccc4nc[nH]c4c3	GYO	~{n}-[(1~{s},2~{s})-2-(2-methoxyphenyl)cyclopropyl]-3~{h}-benzimidazole-5-carboxamide
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	GYP	methyl alpha-d-glucopyranoside
O=C1Nc2cnc(N=C3C=CC=NC3=O)nc2N1[C@@H]4CC[C@H](CC4)CC#N	GYQ	2-[4-[8-oxidanylidene-2-[(~{e})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{h}-purin-9-yl]cyclohexyl]ethanenitrile
Cc1cc(C[S](=O)(=O)c2ccccc2)cc(OCc3ccc(CN4CCC[C@@H]4CO)cc3)c1	GYR	{(2r)-1-[4-({3-methyl-5-[(phenylsulfonyl)methyl]phenoxy}methyl)benzyl]pyrrolidin-2-yl}methanol
N[C@@H](CO)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O	GYS	[(4z)-2-(1-amino-2-hydroxyethyl)-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC(=O)NCCCOCCOCCOCCCNC(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O	GYT	bis-(2-acetamido-2-deoxy-alpha-d-glucopyranosyloxycarbonyl)-4,7,10-trioxa-1,13-tridecanediamine
CCCNC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	GYU	2-acetamido-2-deoxy-1-o-(propylcarbamoyl)-alpha-d-glucopyranose
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC(N)=O	GYV	2-acetamido-1-o-carbamoyl-2-deoxy-alpha-d-glucopyranose
OCCN1C(=O)N(C2CCOCC2)c3nc(ncc13)c4cnc5ccc(cn45)C#N	GYW	3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
C[C@@H](N1CCC(CC1)C(=O)NCc2cccc(NC(C)=O)c2)c3cccc4ccccc34	GYX	n-[(3-acetamidophenyl)methyl]-1-[(1r)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12	GYY	n-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-(naphthalen-1-yl)acetamide
C[C@@H]1OC(=N\OC(=O)Nc2ccccc2)/[C@@H](O)[C@H](O)[C@@H]1O	GYZ	[(~{z})-[(3~{s},4~{r},5~{s},6~{s})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-ylidene]amino] ~{n}-phenylcarbamate
NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[C@H]4O[C@@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2N1	GZ0	[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-3~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{s},5~{s},6~{s})-6-[(1~{s})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
O=C1CCCC(=C1)Nc2[nH]nnn2	GZ2	3-(1h-tetrazol-5-ylamino)cyclohex-2-en-1-one
CC(=C/[P](O)(O)=O)\C(O)=O	GZ3	(e)-2-methyl-3-phosphonoacrylate
Cc1cc2nc3C(=O)NC(=O)Nc3[n+](CCCc4ccccc4)c2cc1C	GZ4	7,8-dimethyl-2,4-dioxo-10-(3-phenylpropyl)-1,2,3,4-tetrahydrobenzo[g]pteridin-10-ium
N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc3c4CCCCc4nc5cc(Cl)ccc35	GZ5	(2~{r})-2-azanyl-~{n}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{h}-indol-3-yl)propanamide
NC(N)=[NH2+]	GZ6	guanidinium
Cc1cc2nc3c(O)nc(O)nc3[n+](CCCCCCC(O)=O)c2cc1NC4CCCC4	GZ7	10-(6-carboxyhexyl)-8-(cyclopentylamino)-2,4-dihydroxy-7-methylbenzo[g]pteridin-10-ium
OC(=O)[C@@H]1C=CC(=S)C=C1C(O)=O	GZ8	4-mercaptoidenecyclohexa-2,5-diene-1,2-dicarboxylic acid
Cc1nc(NC(=O)NC2CCCCC2)c(C)c([C@H](OC(C)(C)C)C(O)=O)c1c3ccc4OCCCc4c3C	GZ9	(2s)-2-[2-(cyclohexylcarbamoylamino)-3,6-dimethyl-5-(5-methyl-3,4-dihydro-2h-chromen-6-yl)pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
O=C1NC(=Nc2cnccc12)Oc3cnn(Cc4ccccc4)c3	GZA	2-[(1-benzyl-1h-pyrazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4(3h)-one
OC(=O)CNC(=O)c1ccccc1	GZB	2-benzamidoethanoic acid
NC(=N)Nc1ccc(O)c(C=NCCN=Cc2cc(NC(N)=N)ccc2O)c1	GZC	n,n'''-{ethane-1,2-diylbis[nitrilo(e)methylylidene(4-hydroxybenzene-3,1-diyl)]}diguanidine
C[N+](C)(C)CCCCCNCC12CC3CC(CC(C3)C1)C2	GZD	n,n,n-trimethyl-5-({[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)pentan-1-aminium
N[S](=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cc1	GZE	[4-[[4-chloranyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] sulfamate
Nc1nc(O)c2ncn([C@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=S)[C@H](O)[C@@H]3O)c2n1	GZF	[(2r,3r,4s,5s)-5-(2-azanyl-6-oxidanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl bis(oxidanyl)phosphinothioyl hydrogen phosphate
Cc1cc2N=C3C(=O)NC(=O)N=C3N(CCN(CCCC(O)=O)Cc4ccccc4)c2cc1C	GZG	4-{benzyl[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2h)-yl)ethyl]amino}butanoic acid
N[S](=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cc1	GZH	1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea
C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1C[C@@H](C)C(O)=O)c4c(C)c(OCCNCCCF)ncc4F	GZI	(2~{r})-3-[(1~{r},3~{r})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid
CC[C@H](NC(C)=O)C(O)=O	GZJ	(2s)-2-(acetylamino)butanoic acid
Clc1ccc(CN2C=Nc3n(ncc3C2=O)[C@@H]4CC[S](=O)(=O)C4)cc1Cl	GZK	1-[(3~{r})-1,1-bis(oxidanylidene)thiolan-3-yl]-5-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-one
OC[C@@H](O)[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O	GZL	beta-d-galactofuranose
CCNC(=O)C1(CCN(CC1)C(=O)COC)Cc2ccc(cc2)c3cc(Cl)cc(Cl)c3	GZM	4-[(3',5'-dichloro[1,1'-biphenyl]-4-yl)methyl]-n-ethyl-1-(methoxyacetyl)piperidine-4-carboxamide
Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)c(Cl)c3)C(=O)c4ccccc24)cn1	GZN	2-[(3,4-dichlorophenyl)methyl]-~{n}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide
COC(=O)N(C)c1c(N)nc(nc1N)c2nn(Cc3ccccc3F)c4ncccc24	GZO	methyl ~{n}-[4,6-bis(azanyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-~{n}-methyl-carbamate
OC1(CCCC1)c2cc([nH]n2)c3ccccc3	GZP	1-(3-phenyl-1h-pyrazol-5-yl)cyclopentanol
CN(C(C)=O)c1ccc(Cl)cc1Cl	GZQ	~{n}-(2,4-dichlorophenyl)-~{n}-methyl-ethanamide
COc1cc(ccc1n2cnc(C)c2)\C=C3/CCCN([C@@H](C)c4ccc(F)cc4)C3=O	GZR	1-[(1s)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
OC(=O)CCCN[S](=O)(=O)c1ccc(Oc2ccccc2)cc1	GZS	4-[(4-phenoxyphenyl)sulfonylamino]butanoic acid
CNC(=O)C1=CC=CN(Cc2ccc3OC(F)(F)Oc3c2)C1=O	GZT	1-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]methyl]-~{n}-methyl-2-oxidanylidene-pyridine-3-carboxamide
Cc1ccc(F)c(c1F)C(=O)/C=C(O)/C(O)=O	GZV	(2z)-4-(2,6-difluoro-3-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid
Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)c(Cl)c3)C(=O)c4cnc(cc24)C5CCNCC5)cn1	GZW	2-[(3,4-dichlorophenyl)methyl]-~{n}-(1-methylpyrazol-4-yl)-1-oxidanylidene-6-piperidin-4-yl-2,7-naphthyridine-4-carboxamide
C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(/C)=C/c3csc(C)n3	GZX	(1~{s},3~{s},7~{s},10~{r},11~{s},12~{s},16~{r})-8,8,10,12,16-pentamethyl-3-[(~{e})-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(oxidanyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
COc1cccc(c1)[C@@H]2CCCN2C(C)=O	GZY	1-[(2s)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one
NC(=N)NCCCCCCCCNCCCCCCCCNC(N)=N	GZZ	n-{8-[(8-{[(e)-amino(imino)methyl]amino}octyl)amino]octyl}guanidine
OC(=O)CCCS	H00	4-sulfanylbutanoic acid
CC/1=C(CCC(O)=O)\C2=C\c3[nH]c(\C=C4/N\C(=C/c5[nH]c(\C=C/1N2)c(C)c5[S](O)(=O)=O)C(=C4[S](O)(=O)=O)C)c(C)c3CCC(O)=O	H01	protoporphyrin ix 2,4-disulfonic acid
CCc1c(C)c\2[nH]c1\C=C3/N(C)/C(=C\c4[nH]c(\C=C5/N\C(=C\2)C(=C5CCC(O)=O)C)c(CCC(O)=O)c4C)C(=C3C)CC	H02	n-methyl protoporphyrin ix 2,4-disulfonic acid
CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(=O)N[S](=O)(=O)N(C)C	H03	3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-n-(dimethylsulfamoyl)propanamide
CCOc1ccccc1N2CCNCC2	H04	1-(2-ethoxyphenyl)piperazine
CCCc1nc2ccccc2c3nc(N)nn13	H05	5-propyl[1,2,4]triazolo[1,5-c]quinazolin-2-amine
NC(=N)c1ccc(cc1)/C=N/NC(=O)c2cccnc2	H06	(e)-4-((2-nicotinoylhydrazono)methyl)benzimidamide
CO[C@@H]1[C@@H]2O[P](O)(=O)OC[C@H]2O[C@H]1n3c(Sc4ccc(Cl)cc4)nc5c(N)ncnc35	H07	(2s,4ar,6r,7r,7ar)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9h-purin-9-yl}-7-methoxytetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-2-ol 2-oxide
Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)cc3)C(=O)c4ccccc24)cn1	H08	2-[(4-chlorophenyl)methyl]-~{n}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide
C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c4c(C)c(OCCNCCCF)ccc4F	H09	2,2-bis(fluoranyl)-3-[(1~{r},3~{r})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
COc1ccc(cc1)[C@@H]2CC=CCCN2C(C)=O	H0A	1-[(2s)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1h-azepin-1-yl]ethan-1-one
Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)c(Cl)c3)C(=O)c4cccnc24)cn1	H0B	6-[(3,4-dichlorophenyl)methyl]-~{n}-(1-methylpyrazol-4-yl)-5-oxidanylidene-1,6-naphthyridine-8-carboxamide
C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](OC(=O)c7c8ccccc8cc9ccccc79)[C@H]1O	H0C	[(2~{r},3~{r},4~{r},5~{s},6~{s})-2-[[(1~{r},3~{s},5~{s},8~{r},9~{s},10~{r},11~{r},13~{r},14~{s},17~{r})-10-(hydroxymethyl)-13-methyl-1,5,11,14-tetrakis(oxidanyl)-17-(5-oxidanylidene-2~{h}-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{h}-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,5-bis(oxidanyl)oxan-4-yl] anthracene-9-carboxylate
CC[C@H](CO)NC(=O)Nc1ccc(Cl)cc1	H0D	n-(4-chlorophenyl)-n'-[(2r)-1-hydroxybutan-2-yl]urea
CC1(C)CN=C2[C@@H](O)c3cc(ccc3N2C1)[S](=O)(=O)N4CCC[C@H]4COc5ccccc5	H0E	(10s)-3,3-dimethyl-8-{[(2s)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol
CC[C@H](C)[C@H](NC)C(=O)N1CCC[C@H]1CC(N)=O	H0F	2-[(2~{s})-1-[(2~{s},3~{s})-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]ethanamide
Cc1cccc(CC(=O)Nc2ccon2)c1	H0G	2-(3-methylphenyl)-n-(1,2-oxazol-3-yl)acetamide
Cn1cc(NC(=O)C2=CN(Cc3ccccc3)C(=O)c4ccccc24)cn1	H0H	~{n}-(1-methylpyrazol-4-yl)-1-oxidanylidene-2-(phenylmethyl)isoquinoline-4-carboxamide
CCc1nc(N)nc(N)c1OCCCCOc2cccc(CCCC(O)=O)c2	H0I	4-(3-{4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]butoxy}phenyl)butanoic acid
NC(=S)c1sc(cc1)c2ccccn2	H0J	5-(pyridin-2-yl)thiophene-2-carbothioamide
OCc1ccc2Cc3c([nH]nc3c2c1)c4ccc(cc4)c5ccc(O)cc5	H0K	4'-[7-(hydroxymethyl)-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]biphenyl-4-ol
COc1cc2C[C@H](CC3(F)CCN(CC3)Cc4ccc(F)cc4)C(=O)c2cc1OC	H0L	(2r)-2-[[4-fluoranyl-1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
Oc1cccc(CC(=O)Nc2ccccn2)c1	H0M	2-(3-hydroxyphenyl)-n-(pyridin-2-yl)acetamide
Clc1ccc(CN2C=C(C(=O)Nc3ccncc3)c4n(ncc4C2=O)C5CCNCC5)cc1Cl	H0N	5-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-1-piperidin-4-yl-~{n}-pyridin-4-yl-pyrazolo[4,3-c]pyridine-7-carboxamide
CCC(=O)Nc1ccc(cc1)n2nc(C)c(c2C)c3c(C)ccc4n[nH]cc34	H0O	~{n}-[4-[3,5-dimethyl-4-(5-methyl-2~{h}-indazol-4-yl)pyrazol-1-yl]phenyl]propanamide
Oc1cccc(CC(=O)Nc2cccnc2)c1	H0P	2-(3-hydroxyphenyl)-n-(pyridin-3-yl)acetamide
Cn1cc(NC(=O)C2=CN(Cc3cccc(Cl)c3)C(=O)c4ccccc24)cn1	H0Q	2-[(3-chlorophenyl)methyl]-~{n}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide
COc1cc2C[C@@H](CC3(F)CCN(CC3)Cc4ccccc4F)C(=O)c2cc1OC	H0R	(2s)-2-[[4-fluoranyl-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
Cc1ccc(Nc2ncnc3[nH]ncc23)cc1	H0S	n-(4-methylphenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CN1CCN(CC1)[S](=O)(=O)c2ccccc2c3ccc4nc(N)nc(C(=O)N5Cc6ccccc6C5)c4c3	H0T	[2-azanyl-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
Cc1ccc(cc1)[S](=O)(=O)Nc2cc(ccc2C)c3sc(cc3)C#N	H0U	~{n}-[5-(5-cyanothiophen-2-yl)-2-methyl-phenyl]-4-methyl-benzenesulfonamide
Nc1nc(N)c2c(CCc3ccccc3)c[nH]c2n1	H0V	5-phenethyl-7h-pyrrolo[2,3-d]pyrimidine-2,4-diamine
C[C@H](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)Nc5cccnc5N6CCC(CC6)N7CCCOC7=O)c8ccc(Cl)cc8	H0W	6-chloranyl-3-[3-[(1~{s})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{n}-[2-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]pyridin-3-yl]-1~{h}-indole-2-carboxamide
O=C1NC(=NC(=C1)c2ccccc2)SCC#N	H0X	[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetonitrile
OC(=O)c1cccc(n1)c2ccc3CCC\C(=N/Nc4sc5ccccc5n4)c3c2	H0Y	6-[(8e)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5h-naphthalen-2-yl]pyridine-2-carboxylic acid
CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45	H0Z	bicuculline methochloride
C[C@H](C#Cc1cccc(OC23CC4CC(CC(C4)C2)C3)c1)N(O)C(N)=O	H10	1-hydroxy-1-[(2r)-4-{3-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yloxy]phenyl}but-3-yn-2-yl]urea
CCC[C@]1(C)SC(=NC1=O)NC2CCCCCCC2	H11	(5s)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5h)-one
CCCC1=C(OC2CCCCC2)c3cc(Cl)ccc3NC1=O	H12	6-chloro-4-(cyclohexyloxy)-3-propylquinolin-2(1h)-one
CCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1	H13	n-[(1r,3r)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tridecanamide
N[C@@H]([C@H](O)c1ccccc1)C(O)=O	H14	(2s,3r)-beta-hydroxy-phenylalanine
CCCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1	H15	n-[(1r,3r)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]pentadecanamide
CCCC1=C(SC2CCCCC2)c3cc(Cl)ccc3NC1=O	H16	6-chloro-4-(cyclohexylsulfanyl)-3-propylquinolin-2(1h)-one
Clc1cccc(NC(=O)Cc2cccc(c2)[C@H]3CCCN3C(=O)C=C)c1	H17	2-{3-[(2r)-1-acryloylpyrrolidin-2-yl]phenyl}-n-(3-chlorophenyl)acetamide
CCCC1=C(c2cc(Cl)ccc2NC1=O)[S@](=O)C3CCCCC3	H18	6-chloro-4-(cyclohexylsulfinyl)-3-propylquinolin-2(1h)-one
Nc1c2ccc(Cl)cc2nc3C[C@H]4C[C@H](C=C(CC[NH3+])C4)c13	H19	huprine 19
CCC(CC)C(=O)Nc1ccccc1O	H1A	2-ethyl-n-(2-hydroxyphenyl)butanamide
CCN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C(N)=NC4CC[S](=O)(=O)CC4	H1B	n'-[1,1-bis(oxidanylidene)thian-4-yl]-5-ethyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide
CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1	H1C	methyl ~{n}-(5-butyl-1~{h}-benzimidazol-2-yl)carbamate
N[C@@H](CCSC[C@@H](O)[C@@H](O)C(=O)NO)C(O)=O	H1D	(2s)-2-amino-4-[(2r,3s)-2,3-dihydroxy-3-n-hydroxycarbamoyl-propylmercapto]butyric acid
COc1cc(cc(OC)c1OC)[C@@H]2CC(=NN2C(N)=S)c3ccccc3	H1F	5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
COc1ccc(CC(=O)Nc2cncc(OCC(=O)N3CCNC(=O)C3)c2)cc1	H1G	2-(4-methoxyphenyl)-n-{5-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]pyridin-3-yl}acetamide
COc1ccccc1[C@H](C)NC(=O)Nc2cc(OCCCC(C)C)c(OC)cc2C(O)=O	H1H	5-methoxy-2-[[(1~{s})-1-(2-methoxyphenyl)ethyl]carbamoylamino]-4-(4-methylpentoxy)benzoic acid
C\C(=N/Nc1sc2ccccc2n1)c3oc(cc3)c4cccc(c4)[S](=O)(=O)NC(=O)CCCCCc5ccccc5	H1I	n-(3-(5-(1-(2-(benzo[d]thiazol-2-yl)hydrazono)ethyl)furan-2-yl)phenylsulfonyl)-6-phenylhexanamide
Fc1ccc(CC(=O)Nc2cccc(Cl)c2)cc1	H1J	n-(3-chlorophenyl)-2-(4-fluorophenyl)acetamide
COc1cc(OC)c(NC(=O)Nc2cnccn2)cc1Cl	H1K	1-(5-chloro-2,4-dimethoxyphenyl)-3-pyrazin-2-ylurea
C[C@@H](Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1)C(O)=O	H1L	(2r)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1CCO	H1M	methyl 2-deoxy-2-(2-hydroxyethyl)-alpha-d-mannopyranoside
CC[S](=O)(=O)Nc1ccc2NC(=O)[C@@H](c2c1)C(=Nc3ccc(CN4CCCCC4)cc3)c5ccccc5	H1N	n-[2-oxo-3-((e)-phenyl{[4-(piperidin-1-ylmethyl)phenyl]imino}methyl)-2,6-dihydro-1h-indol-5-yl]ethanesulfonamide
COc1cc(cc(OC)c1OC)c2cccc3nc([nH]c23)c4cccc5n(C)ccc45	H1O	2-(1-methylindol-4-yl)-7-(3,4,5-trimethoxyphenyl)-1~{h}-benzimidazole
Fc1ccc(cc1)c2ccccc2N3C=CCC3=O	H1P	1-(4'-fluoro[1,1'-biphenyl]-2-yl)-1,3-dihydro-2h-pyrrol-2-one
Nc1ncnc2n(cnc12)[C@H]3O[C@H](CO[V]([O-])([O-])O[V](O)([O-])([O-])[O-])[C@@H](O)[C@H]3O	H1Q	adenosine divanadate
COc1cc2C[C@@H](CC3(F)CCN(CC3)Cc4cccc(F)c4)C(=O)c2cc1OC	H1R	(2s)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
O[C@H]1O[C@H](CO[S]([O-])(=O)=O)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O[S]([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]1N[S]([O-])(=O)=O	H1S	heparin disaccharide i-s
O.O.O.O.O.O.O.O.O.O.O.O.O.O.[V]O[V].[V]O[V]O[V]O[V]O[V]=O	H1T	[[[[bis($l^{1}-oxidanyl)-[$l^{1}-oxidanyl-[tris($l^{1}-oxidanyl)vanadiooxy]vanadio]oxy-vanadio]oxy-bis($l^{1}-oxidanyl)vanadio]oxy-oxidanylidene-vanadio]-[bis($l^{1}-oxidanyl)vanadio]-$l^{3}-oxidanyl]-tetrakis($l^{1}-oxidanyl)vanadium
C1CCCC(CC1)NCc2[nH]c3ccccc3c2CCNCc4ccccc4	H1U	n-[[3-[2-[(phenylmethyl)amino]ethyl]-1h-indol-2-yl]methyl]cycloheptanamine
Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCOCCOCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)N=C(c8ccc(Cl)cc8)c2c1C	H1V	n,n'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{2-[(6s)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide}
O[V](O)(O)(O)O	H1W	pentakis(oxidanyl)vanadium
Cc1ccc(cc1[S](=O)(=O)Nc2ccccc2C(O)=O)C(C)(C)C	H1X	2-[(5-tert-butyl-2-methyl-phenyl)sulfonylamino]benzoic acid
Clc1cccc(NC(=O)Cc2ccccc2)c1	H1Y	n-(3-chlorophenyl)-2-phenylacetamide
CCCCOc1ccc(cc1)[S](N)(=O)=O	H1Z	4-butoxybenzenesulfonamide
CC(C)C1=C(OC2CCCCC2)c3cc(Cl)ccc3NC1=O	H20	6-chloro-4-(cyclohexyloxy)-3-isopropylquinolin-2(1h)-one
Fc1cc(ccc1NC(=O)Cn2cnc(NC(=O)c3sc(Cl)cc3)n2)N4C=CC=CC4=O	H21	5-chloro-n-[1-(2-{[2-fluoro-4-(2-oxopyridin-1(2h)-yl)phenyl]amino}-2-oxoethyl)-1h-1,2,4-triazol-3-yl]thiophene-2-carboxamide
Fc1cc(ccc1NC(=O)CN2CC[C@H](C2)NC(=O)c3sc(Cl)cc3)N4C=CC=CC4=O	H22	5-chloro-n-[(3r)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2h)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CCCCCCCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O	H23	(1-hydroxydodecane-1,1-diyl)bis(phosphonic acid)
COc1cccc(c1)c2cccc(c2)[C@]3(C)CC(=O)N(C)C(=N3)N	H24	(6s)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3h)-one
O[C@H]1CN(C[C@@H]1NC(=O)c2sc(Cl)cc2)CC(=O)Nc3ccc(cc3F)N4C=CC=CC4=O	H25	5-chloro-thiophene-2-carboxylic acid ((3s,4s)-1-{[2-fluoro-4-(2-oxo-2h-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide
O[P](O)(=O)CCOCCn1cnc2C(=O)NC=Nc12	H26	{2-[2-(6-oxo-1,6-dihydro-9h-purin-9-yl)ethoxy]ethyl}phosphonic acid
CC(C)[C@@H](N(/C=C/NC(=S)N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O	H27	(2r)-2-[{(e)-2-[({(2r,3r,4r,5s,6r)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2h-pyran-2-yl}carbamothioyl)amino]ethenyl}(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid
Fc1c(Cl)cccc1[C@H]2[C@H]3[C@H](C=NC3=O)N(CC4CC4)[C@@]25C(=O)Nc6cc(Cl)ccc56	H28	(3~{s},3'~{r},3'~{a}~{s},6'~{a}~{r})-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-(cyclopropylmethyl)spiro[1~{h}-indole-3,2'-3~{a},6~{a}-dihydro-3~{h}-pyrrolo[3,4-b]pyrrole]-2,4'-dione
Nc1ccc(nc1)N2CCc3sccc3C2	H29	6-(6,7-dihydro-4h-thieno[3,2-c]pyridin-5-yl)pyridin-3-amine
CC(=O)OC[C@@H]1CS[C@@H]2[C@H](NC(=O)CCCC[C@H](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[C@@H]1C([O-])=O	H2A	(6r,7r)-3-[(acetyloxy)methyl]-7-{[(6s)-6-(glycylamino)-7-oxido-7-oxoheptanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
C[C@H](O)[C@H](O)[C@H]1CNC2=NC(=NC(=O)C2=N1)N	H2B	2-amino-6-(1,2-dihydroxy-propyl)-7,8-dihydro-6h-pteridin-4-one
Fc1ccc(CN2c3ccsc3C(=O)C[S]2(=O)=O)cc1	H2C	1-[(4-fluorophenyl)methyl]-2,2-bis(oxidanylidene)thieno[3,2-c][1,2]thiazin-4-one
CC[C@@H](C(=O)Nc1ccon1)c2ccccc2	H2D	(2r)-n-(1,2-oxazol-3-yl)-2-phenylbutanamide
C[C@H](CN1CCOCC1)Oc2ccc3Sc4c(Cc3c2)cccc4C5=CC(=O)C=C(O5)N6CCOCC6	H2E	2-morpholin-4-yl-6-[7-[(2~{r})-1-morpholin-4-ylpropan-2-yl]oxy-9~{h}-thioxanthen-4-yl]pyran-4-one
C[C@H](O)CNCc1sc(C)cc1	H2G	(2s)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol
COc1ccc(c(F)c1)c2cn3C(=O)N(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2	H2H	(2~{r})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{h}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{n}-oxidanyl-butanamide
Oc1ccc(CNC(=O)C2=Cc3ccc(O)c(O)c3C(=O)C(=C2)O)cc1	H2I	~{n}-[(4-hydroxyphenyl)methyl]-3,4,6-tris(oxidanyl)-5-oxidanylidene-benzo[7]annulene-8-carboxamide
COc1ccc(CC(=O)Nc2cccc(Cl)c2)cc1	H2J	n-(3-chlorophenyl)-2-(4-methoxyphenyl)acetamide
Clc1ccc(O[C@@H]2CCNC2)c(NC(=O)Nc3cnc(cn3)C#N)c1	H2K	1-{5-chloro-2-[(3r)-pyrrolidin-3-yloxy]phenyl}-3-(5-cyanopyrazin-2-yl)urea
O=C(Nc1sccn1)Nc2cccc(c2)[S](=O)(=O)NCCc3c[nH]c4ccccc34	H2L	1-[3-[2-(1h-indol-3-yl)ethylsulfamoyl]phenyl]-3-(1,3-thiazol-2-yl)urea
FC(F)(F)c1cccc(c1)c2ccccc2N3C=CCC3=O	H2M	1-[3'-(trifluoromethyl)[1,1'-biphenyl]-2-yl]-1,3-dihydro-2h-pyrrol-2-one
COc1ccc(c(F)c1)C2=CN(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)C(=O)O2	H2N	(2~{r})-4-[5-(2-fluoranyl-4-methoxy-phenyl)-2-oxidanylidene-1,3-oxazol-3-yl]-2-methyl-2-methylsulfonyl-~{n}-oxidanyl-butanamide
C[C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[P](O)(O)=O	H2P	1-deoxy-2-o-phosphono-alpha-d-gluco-hept-2-ulopyranose
C[C@@](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CO)CC3)(C(=O)NO)[S](C)(=O)=O	H2Q	(2~{r})-4-[6-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-3-oxidanylidene-1~{h}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{n}-oxidanyl-butanamide
FC(F)(F)c1ccc(Oc2cccc(CC3CCN(CC3)C(=O)Nc4cccnc4)c2)nc1	H2R	n-pyridin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]piperidine-1-carboxamide
S	H2S	hydrosulfuric acid
CCC(=O)N1CC2(CC(C2)n3nc(c4ccc5n(C)ncc5c4)c(c3C)c6c(Cl)c(C)cc7[nH]ncc67)C1	H2T	1-[6-[4-(5-chloranyl-6-methyl-1~{h}-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2CCC(=O)NC2=O	H2U	5,6-dihydrouridine-5'-monophosphate
CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CN	H2V	s-[2-({n-[(2s)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] aminoethanethioate
Fc1cccc2C(=O)NC(=Cc12)c3ccc(Cl)cc3	H2W	3-(4-chlorophenyl)-5-fluoroisoquinolin-1(2h)-one
COc1cccc(c1)C(C)=NC(C)(C)NCc2cc(Br)ccc2O	H2X	4-bromanyl-2-[[2-[(e)-1-(3-methoxyphenyl)ethylideneamino]propan-2-ylamino]methyl]phenol
COc1ccc(CC(=O)Nc2cccnc2)cc1	H2Y	2-(4-methoxyphenyl)-n-(pyridin-3-yl)acetamide
C[C@@](CCN1Cc2cc(cn2C1=O)C#Cc3ccc(CN4CCOCC4)cc3)(C(=O)NO)[S](C)(=O)=O	H2Z	(2~{r})-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxidanylidene-1~{h}-pyrrolo[1,2-c]imidazol-2-yl]-~{n}-oxidanyl-butanamide
COc1cc2c(cc1C3=CCN(C)CCC3)N=C(N)C24CCC4	H30	5'-methoxy-6'-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)spiro[cyclobutane-1,3'-indole]-2'-amine
Cc1ccc(cc1)c2ccccc2N3CCCC3=O	H31	1-(4'-methyl[1,1'-biphenyl]-2-yl)pyrrolidin-2-one
OC(=O)c1cccc2CN(C(=O)c12)c3ccc(O)c(F)c3	H32	2-(3-fluoranyl-4-oxidanyl-phenyl)-3-oxidanylidene-1~{h}-isoindole-4-carboxylic acid
CN1C(=O)N(C)c2nc(Cl)[nH]c2C1=O	H33	8-chloro-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione
Nc1c2ccc(Cl)cc2nc3C[C@@H]4C[C@@H](CC(=C4)CCCCn5cc(CO)nn5)c13	H34	(1-{4-[(7s,11s)-12-amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl]butyl}-1h-1,2,3-triazol-4-yl)methanol
C(Nc1ncnc2nc[nH]c12)c3occc3	H35	n-(furan-2-ylmethyl)-7h-purin-6-amine
N=C(Nc1cccc(OCCOc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4	H36	n,n'-[ethane-1,2-diylbis(oxybenzene-3,1-diyl)]dithiophene-2-carboximidamide
N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl	H37	d-phenylalanyl-n-[(3s)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-l-phenylalaninamide
N=C(Nc1cccc(c1)c2cccc(NC(=N)c3sccc3)c2)c4sccc4	H38	n,n'-biphenyl-3,3'-diyldithiophene-2-carboximidamide
CC(C)C[C@H](CNC(=O)Cc1c[nH]cc1)Cc2ccc3OCOc3c2C(O)=O	H39	5-[(2s)-4-methyl-2-{[(1h-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid
COc1cccc(CC(=O)Nc2cccc(Cl)c2)c1	H3A	n-(3-chlorophenyl)-2-(3-methoxyphenyl)acetamide
C[Si](C)(C)CCC[S](O)(=O)=O	H3B	3-trimethylsilylpropane-1-sulfonic acid
C[C@]1(C=CSC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F	H3C	n-[3-[(4s)-2-azanyl-4-methyl-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
CC(=O)NC1(CCCC1)c2ccc3OCCOc3c2	H3D	n-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide
Cn1cc(cn1)c2ccc3occ(c4cnn(Cc5ccccc5)c4)c3n2	H3E	5-(1-methylpyrazol-4-yl)-3-[1-(phenylmethyl)pyrazol-4-yl]furo[3,2-b]pyridine
COc1cc(C)c2c(Oc3cccc(c3)C(F)(F)F)c(OC)cc(N[C@@H](C)CCCN)c2n1	H3F	tafenoquine
CC(C)(C)C1CCN(CC1)C(=O)c2ccccc2	H3G	(4-tert-butylpiperidin-1-yl)(phenyl)methanone
CC(C)Oc1cccc(c1)c2coc3ccc(nc23)c4cnn(C)c4	H3H	5-(1-methylpyrazol-4-yl)-3-(3-propan-2-yloxyphenyl)furo[3,2-b]pyridine
N[C@@H](CCN(C[C@H]1O[C@H]([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23)C(=O)Nc4ncnc5nc[nH]c45)C(O)=O	H3I	(2~{s})-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(7~{h}-purin-6-ylcarbamoyl)amino]-2-azanyl-butanoic acid
CC1=C(Oc2cccnc2)C(=O)C=C1	H3J	3-methyl-2-[(pyridin-3-yl)oxy]cyclopenta-2,4-dien-1-one
O[C@@H]1CCCN(C1)c2ccc(Br)cc2NC(=O)Nc3cnc(cn3)C#N	H3K	1-{5-bromo-2-[(3r)-3-hydroxypiperidin-1-yl]phenyl}-3-(5-cyanopyrazin-2-yl)urea
C[C@H](N)c1ncnn1C	H3L	(1s)-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CC1=C[C@H](O)OC1=O	H3M	(5r)-5-hydroxy-3-methylfuran-2(5h)-one
Cn1cc(cn1)c2ccc3occ(c4cccc(Oc5ccccc5)c4)c3n2	H3N	5-(1-methylpyrazol-4-yl)-3-(3-phenoxyphenyl)furo[3,2-b]pyridine
Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl	H3P	2,2'-methanediylbis(3,4,6-trichlorophenol)
Cn1cc(cn1)c2ccc3occ(c4cccc(c4)C5CCC5)c3n2	H3Q	3-(3-cyclobutylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine
Cc1cc([nH]n1)c2ccccc2	H3R	5-methyl-3-phenyl-1h-pyrazole
OC[C@H]1O[C@H](O)[C@H](N[S]([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]2OC(=C[C@H](O)[C@H]2O[S]([O-])(=O)=O)C([O-])=O	H3S	heparin disaccharide iii-s
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC[C@@H]1C[C@@H]1CCCCCC	H3T	phospholipid pg(16:0/cy17:0)
Cc1ccc(cc1NC(=O)c2cccc(N)c2)C(=O)Nc3ccc(c4cc(cc(c34)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O	H3U	8-(3-(3-aminobenzamido)-4-methylbenzamido)naphthalene-1,3,5-trisulfonic acid
O=C(Cc1ccccc1)Nc2ccon2	H3V	n-(1,2-oxazol-3-yl)-2-phenylacetamide
CCC(C)(c1ccc(O)cc1)c2ccc(O)cc2	H3W	bisphenol-b
COC(=O)[C@H]1[C@H](C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@H]4C(C)(C)OC(=O)CC[C@]34C	H3X	methyl (3'~{a}~{r},4'~{s},5'~{s},5~{a}~{s},6~{s},7~{s},9~{a}~{r})-1,1,3'~{a},4',5~{a},7,7'-heptamethyl-3,6'-bis(oxidanylidene)spiro[4,5,7,8,9,9~{a}-hexahydrobenzo[c]oxepine-6,2'-4,5-dihydro-3~{h}-1-benzofuran]-5'-carboxylate
O[C@H]1C[C@@H]([C@H]2C[C@@H]3CNC[C@@]13N2)c4ccccc4	H3Y	(3ar,4s,6r,7r,8ar)-6-phenyloctahydro-1h-3a,7-epiminocyclohepta[c]pyrrol-4-ol
CC(C)c1ccc(O)cc1	H3Z	4-propan-2-ylphenol
CCC(=O)Nc1ccc(Sc2cc(Br)nc(NCCO)c2)cc1	H40	~{n}-[4-[2-bromanyl-6-(2-hydroxyethylamino)pyridin-4-yl]sulfanylphenyl]propanamide
CCN([C@H]1CN(N=C1c2ccc(Cl)c(Cl)c2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO	H41	n-[1-(n'-cyano-n-[3-(difluoromethoxy)phenyl]carbamimidoyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1h-pyrazol-4-yl]-n-ethyl-2-hydroxyacetamide
Oc1ccc2CCCCc2c1	H42	5,6,7,8-tetrahydronaphthalen-2-ol
C[C@@H](N[C@H]1CCN(C1)c2ccc(CC(O)=O)cc2)c3cccc4ccccc34	H43	2-[4-[(3s)-3-[[(1r)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]ethanoic acid
N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3sccc3)c2)cc1)c4sccc4	H44	n-(4-{2-[(3-{[(e)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4	H45	n-(3-{2-[(3-{[(z)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
CCN(CC)C(=O)[C@@H](N1CCN(CC1)c2ccc(NC(=O)c3ccccc3c4cccnc4)cc2F)c5ccccc5	H46	~{n}-[4-[4-[(1~{s})-2-(diethylamino)-2-oxidanylidene-1-phenyl-ethyl]piperazin-1-yl]-3-fluoranyl-phenyl]-2-pyridin-3-yl-benzamide
COc1cccc(CC(=O)Nc2ccon2)c1	H47	2-(3-methoxyphenyl)-n-(1,2-oxazol-3-yl)acetamide
CC(c1ccc(O)cc1)c2ccc(O)cc2	H48	4-[1-(4-hydroxyphenyl)ethyl]phenol
N=C(Nc1cccc(CNC[C@@H]2CCCN2)c1)c3sccc3	H49	(s)-n-(3-(((pyrrolidin-2-ylmethyl)amino)methyl)phenyl)thiophene-2-carboximidamide
O[C@@H]1C[C@@H]([C@H]2C[C@@H]3CNC[C@@]13N2)c4ccccc4	H4A	(3ar,4r,6r,7r,8ar)-6-phenyloctahydro-1h-3a,7-epiminocyclohepta[c]pyrrol-4-ol
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(=N2)N	H4B	5,6,7,8-tetrahydrobiopterin
CCc1sc2c(c1)C(=NCc3n[nH]c(C)[n+]23)c4ccccc4Cl	H4C	4-(2-chlorophenyl)-2-ethyl-9-methyl-6,8-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium
OB(O)c1cc(NC(=O)Cc2sccc2)cc(c1)C(O)=O	H4D	3-borono-5-{[(thiophen-2-yl)acetyl]amino}benzoic acid
CCOC(=O)c1ccc(N)c(Br)c1	H4E	ethyl 4-azanyl-3-bromanyl-benzoate
Fc1ccc(CC(=O)Nc2cccnc2)c(F)c1	H4G	2-(2,4-difluorophenyl)-n-(pyridin-3-yl)acetamide
Clc1cc(ccc1C#N)[S](=O)(=O)NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3	H4H	(1~{r},2~{s},4~{s})-~{n}-(3-chloranyl-4-cyano-phenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide
Fc1ccc(c(F)c1)[S](=O)(=O)Nc2ccc3CCCN(c3c2)[S](=O)(=O)Cc4ccc(cc4)C(F)(F)F	H4I	2,4-difluoro-n-(1-((4-(trifluoromethyl)benzyl)sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide
O=C(Nc1cnc(cn1)C#N)Nc2cc3ccccc3cn2	H4K	1-(5-cyanopyrazin-2-yl)-3-isoquinolin-3-ylurea
C[C@H](O)c1nccn1Cc2cc(on2)C#Cc3ccc(CCCO)cc3	H4L	3-[4-[2-[3-[[2-[(1~{s})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol
C[C@@H]1NC2=C(N3CN([C@H](C)[C@@H]13)c4ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]5O[C@H](CO[P](O)(=O)OC(CCC(O)=O)C(O)=O)[C@@H](O)[C@H]5O)cc4)C(=O)NC(=N2)N	H4M	5,10-dimethylene tetrahydromethanopterin
Brc1ccc2[nH]ccc2c1	H4N	5-bromanyl-1~{h}-indole
C[C@H](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CCCCO	H4O	5-[4-[3-[[2-[(1~{s})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-yn-1-ol
O[C@H](CNC[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	H4P	1-deoxy-6-o-phosphono-1-[(phosphonomethyl)amino]-l-threo-hexitol
CC[C@@H](C)c1ccc(O)cc1	H4Q	4-[(2~{r})-butan-2-yl]phenol
C[C@H](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4[C@H]5CN(CCCC(O)=O)C[C@@H]45	H4R	4-[(1~{r},5~{s})-6-[2-[4-[3-[[2-[(1~{s})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	H4S	n-[(2s,3s,4r)-3,4-dihydroxy-1-{[(1s,2s,3r,4r,5s)-2,3,4,5-tetrahydroxycyclohexyl]amino}octadecan-2-yl]hexacosanamide
Oc1cc(Cl)cc(Cl)c1C(=O)N2CCC3(CCC3)C2	H4T	6-azaspiro[3.4]octan-6-yl-[2,4-bis(chloranyl)-6-oxidanyl-phenyl]methanone
CCc1nc(N)nc(N)c1OCCCCOc2cccc(CCCc3[nH]nnn3)c2	H4U	6-ethyl-5-(4-{3-[3-(1h-tetrazol-5-yl)propyl]phenoxy}butoxy)pyrimidine-2,4-diamine
COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(I)cc(OC)n2	H4V	methyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc3cccc(F)c3)c1	H4W	6-{[(3r,4r)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
COC(C)(C)CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)OC	H4X	(6~{e},8~{e},10~{e},12~{e},14~{e},16~{e},18~{e},20~{e},22~{e},24~{e},26~{e})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene
COc1ccc(cc1)c2ccccc2N3CCCC3=O	H4Y	1-(4'-methoxy[1,1'-biphenyl]-2-yl)pyrrolidin-2-one
C[C@@H](Nc1ccc(CC(O)C(O)C(O)COC2OC(CO[P](O)(=O)OC(CCC(O)=O)C(O)=O)C(O)C2O)cc1)[C@H]3[C@H](C)NC4=C(N3C=O)C(=O)NC(=N4)N	H4Z	5-(4-{[1-(2-amino-5-formyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)ethyl]amino}phenyl)-5-deoxy-1-o-{5-o-[(1,3-dicarboxypropoxy)(hydroxy)phosphoryl]pentofuranosyl}pentitol
OC(=O)C1(CC1)c2ccc(c(F)c2)c3ccc(Cl)c(Cl)c3	H50	1-(3',4'-dichloro-2-fluorobiphenyl-4-yl)cyclopropanecarboxylic acid
C[C@H]1CNCCCN1[S](=O)(=O)c2cccc3cncc(C)c23	H52	(s)-2-methyl-1-[(4-methyl-5-isoquinoline)sulfonyl]-homopiperazine
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2cc(O)ccc2O	H53	(1s)-1,5-anhydro-1-(2,5-dihydroxyphenyl)-d-glucitol
Cc1cccc(CC(=O)Nc2cccnc2)c1	H54	2-(3-methylphenyl)-n-(pyridin-3-yl)acetamide
Cn1cc(cn1)c2nc(c(N)nc2N)C(=O)NC(N)=N	H55	3,5-diamino-n-carbamimidoyl-6-(1-methyl-1h-pyrazol-4-yl)pyrazine-2-carboxamide
O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4	H56	(3~{r},4~{s})-1-(4-fluorophenyl)-3-[(3~{s})-3-(4-fluorophenyl)-3-oxidanyl-propyl]-4-(4-hydroxyphenyl)azetidin-2-one
C[C@@H]1N[C@@H](CCNCC2=C[C@H]([Fe]C3C=CC=C3)C=C2)[C@H](O)[C@@H]1O	H57	(3alpha)-[({2-[(2s,3s,4r,5s)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)methyl]ferrocene
C[C@@H]1N[C@@H](CCNCCCC2=C[C@@H]([Fe]C3C=CC=C3)C=C2)[C@H](O)[C@@H]1O	H58	(3alpha)-[3-({2-[(2s,3s,4r,5s)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)propyl]ferrocene
CCC(C)(C)[C@@H]1N(Cc2ccc(F)c(C)c2)C(=O)C(=C1O)C3=C[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3	H59	n-{3-[(5s)-5-(1,1-dimethylpropyl)-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1h-pyrrol-3-yl]-1,1-dioxido-4h-1,4-benzothiazin-7-yl}methanesulfonamide
COc1cc(cc(OC)c1OC)C(O)=O	H5A	3,4,5-trimethoxybenzoic acid
OC(=O)c1cc(Br)c2ccccc2c1O	H5B	4-bromanyl-1-oxidanyl-naphthalene-2-carboxylic acid
CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3C(=O)NC(=O)Nc23	H5C	9-[(2r,3r,4r)-5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]-3h-purine-2,6-dione
CC(=O)N1CCC[C@H]1c2cccc(CC(=O)Nc3cccc(Cl)c3)c2	H5D	2-{3-[(2s)-1-acetylpyrrolidin-2-yl]phenyl}-n-(3-chlorophenyl)acetamide
CC(C)(C)c1csc(CN2C(=O)NC3(CC3)C2=O)n1	H5E	6-[(4-~{tert}-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC(=O)N1	H5F	6-azanyl-9-[(2r,3r,4s,5r)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1h-purin-2-one
Oc1cccc(CC(=O)Nc2cccc(Cl)c2)c1	H5G	n-(3-chlorophenyl)-2-(3-hydroxyphenyl)acetamide
CNc1c(F)c(F)c(c(F)c1F)c2cn(nn2)[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](Sc4ccc(C)cc4)[C@@H]3O	H5H	(2~{r},3~{r},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-(methylamino)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
C[C@H]1COC(=O)N1c2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4C(F)(F)F	H5I	(4~{s})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
[O-][N+](=O)c1ccc2oncc2c1	H5J	5-nitro-1,2-benzoxazole
OC(=O)c1ccc2cc(NC(=O)Nc3cnc(cn3)C#N)ccc2c1	H5K	6-{[(5-cyanopyrazin-2-yl)carbamoyl]amino}naphthalene-2-carboxylic acid
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\c4ccc(O)c(O)c4	H5L	s-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (e)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enethioate
C[C@H]1C[C@H](O)[C@H](N1)C(O)=O	H5M	trans-3-hydroxy-5-methylproline
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4c(F)c(F)c(N=[N+]=[N-])c(F)c4F)cc1	H5N	(2~{r},3~{r},4~{s},5~{r},6~{s})-4-[4-[4-azido-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[C@@H]4COC[C@@H]([C@H]4O)n5cc(nn5)c6cncnc6	H5O	(2r,3r,4s,5r,6s)-2-(hydroxymethyl)-5-methoxy-6-[(3r,4r,5s)-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol
O[C@H]1[C@@H](O)[C@]2(NC(=O)NC2=O)O[C@@H]1CO[P](O)(O)=O	H5P	hydantocidin-5'-phosphate
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4c(F)c(F)c(N)c(F)c4F)cc1	H5Q	(2~{r},3~{r},4~{s},5~{r},6~{s})-4-[4-[4-azanyl-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
COc1ccc2nc3ccc(OC)cc3c(SCC4CCNCC4)c2c1	H5R	2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine
Cc1cc(CN2[C@H](C(=C(C2=O)C3=N[S](=O)(=O)c4c5CN(CCc5ccc34)[S](C)(=O)=O)O)C(C)(C)C)ccc1F	H5S	(5s)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2h-pyrrol-2-one
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4c(F)c(F)c(O)c(F)c4F)cc1	H5T	(2~{r},3~{r},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-oxidanyl-phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4c(CN[S](C)(=O)=O)cccc34	H5U	n-({3-[(5s)-5-tert-butyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1h-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n2ccc3c(N)ncnc23	H5V	7-(2-c-methyl-beta-d-ribofuranosyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCC\C=C\c3cccc(F)c3)c1	H5W	6-{[(3r,4r)-4-{[(3e)-4-(3-fluorophenyl)but-3-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
COC(=O)c1ccc(cc1N[S](=O)(=O)c2cccc(c2)[S](O)(=O)=O)C3=CCCC3	H5X	3-[[5-(cyclopenten-1-yl)-2-methoxycarbonyl-phenyl]sulfamoyl]benzenesulfonic acid
CCN(CCN(C)C)C(=O)c1cnn(c2cc(ccn2)C(O)=O)c1c3ccc(OC)cc3	H5Y	2-[4-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-5-(4-methoxyphenyl)-1h-pyrazol-1-yl]pyridine-4-carboxylic acid
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4c(F)c(F)c(F)c(F)c4F)cc1	H5Z	(2~{r},3~{r},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
CCCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C=O	H60	(2~{s})-~{n}-[(2~{s})-1-oxidanylidene-3-[(3~{s})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{e})-3-phenylprop-2-enoyl]amino]hexanamide
OC(=O)c1ccnc2cc(sc12)c3nc4ccccc4n3CCN5CCCCC5	H61	2-{1-[2-(piperidin-1-yl)ethyl]-1h-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid
N[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1C(O)=O	H62	(1~{r},2~{r},3~{r},4~{s},6~{s})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexane-1-carboxylic acid
CCCC[C@H](NC(=O)\C=C\c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O	H63	(2~{s})-~{n}-[(2~{s})-1-oxidanylidene-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{e})-3-phenylprop-2-enoyl]amino]hexanamide
CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc4c(N)ncnc14	H64	8-(6-bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isopropylamino-propyl)-adenine
CN1CCC(CC1)c2cncc(CCc3cc(C)cc(N)n3)c2	H65	4-methyl-6-(2-(5-(1-methylpiperidin-4-yl)pyridin-3-yl)ethyl)pyridin-2-amine
CC[C@H]1CCc2c(C1)sc3nc(SCC(=O)NCCN4CCCCC4)nc(N)c23	H66	2-{[(7s)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-n-[2-(piperidin-1-yl)ethyl]acetamide
C[C@H](OCCN1CCCCC1)c2cnn(c3cc(ccn3)C(O)=O)c2c4cccc(c4)c5ccccc5	H67	2-[5-([1,1'-biphenyl]-3-yl)-4-{(1s)-1-[2-(piperidin-1-yl)ethoxy]ethyl}-1h-pyrazol-1-yl]pyridine-4-carboxylic acid
COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4OC	H68	tetrahydrocolumbamine
Clc1ccc(cc1Cl)C2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3	H69	6-[4-(3,4-dichlorophenyl)piperidine-1-carbonyl]pyrimidine-2,4(1h,3h)-dione
OC(=O)c1ccnc(c1)n2ncc([C@H](OCCN3CCCCC3)c4ccccc4)c2c5ccccc5	H6A	2-(5-phenyl-4-{(r)-phenyl[2-(piperidin-1-yl)ethoxy]methyl}-1h-pyrazol-1-yl)pyridine-4-carboxylic acid
CN1[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H]([C@@H]12)C(O)=O	H6B	(1~{r},2~{r},3~{r},4~{s},5~{s},6~{r})-7-methyl-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid
C[S@@](=O)C1=C(C#N)C(=O)NC(=C1)c2cccc(OC(F)(F)F)c2	H6D	4-[(r)-methylsulfinyl]-2-oxo-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydropyridine-3-carbonitrile
O=[S](=O)(C[C@@H]1CCCOC1)N2CCC3(CCCCC3)C2	H6E	2-[[(3~{r})-oxan-3-yl]methylsulfonyl]-2-azaspiro[4.5]decane
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc2ccccc2c1)C(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C=O	H6F	~{n}-[(2~{s})-3-methyl-1-[[(2~{s})-4-methyl-1-oxidanylidene-1-[[(2~{s})-1-oxidanylidene-3-[(3~{s})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]naphthalene-2-carboxamide
OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCCN(CC3)C(=O)C=C	H6G	n-[6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-beta-alanine
CN(C)c1nc(NCCc2ccc3ccccc3c2)nc4n(CCC(N)=O)c(cc14)C(=O)N(CCCCN)CC(N)=O	H6H	~{n}-(4-azanylbutyl)-~{n}-(2-azanyl-2-oxidanylidene-ethyl)-7-(3-azanyl-3-oxidanylidene-propyl)-4-(dimethylamino)-2-(2-naphthalen-2-ylethylamino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
OC(=O)c1ccc(cc1N[S](=O)(=O)c2cccc(c2)[S](O)(=O)=O)C3=CCCC3	H6I	4-(cyclopenten-1-yl)-2-[(3-sulfophenyl)sulfonylamino]benzoic acid
OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCCN(CC3)[S](=O)(=O)C=C	H6J	n-{6-[4-(ethenylsulfonyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine
O=C(Nc1cc([nH]n1)c2ccccc2)Nc3cnc(cn3)C#N	H6K	1-(5-cyanopyrazin-2-yl)-3-(5-phenyl-1h-pyrazol-3-yl)urea
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(cc1)[N+]([O-])=O)C(C)C)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C=O	H6L	~{n}-[(2~{s})-3-methyl-1-[[(2~{s})-4-methyl-1-oxidanylidene-1-[[(2~{s})-1-oxidanylidene-3-[(3~{s})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-4-nitro-benzamide
OCC(=O)N1CCCN(CC1)c2cc(NCCC(O)=O)nc(n2)c3ccccn3	H6M	n-{6-[4-(hydroxyacetyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine
Oc1ccc(C=O)cc1O	H6N	protocatechuic aldehyde
CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC[C@H](O)CO	H6O	(2s)-4-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)butane-1,2-diol
C\C(CO)=C/CO[P](O)(=O)O[P](O)(O)=O	H6P	(2e)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate
C[C@H](O[P](O)(=O)O[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)O	H6Q	2-o-[(r)-{[(2s)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-beta-d-glucopyranose
O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)NC(=O)/C=C/c2ccccc2	H6R	(2~{s})-~{n}-[(2~{s})-1-oxidanylidene-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{e})-3-phenylprop-2-enoyl]amino]pent-4-ynamide
CN1CCC[C@H]1CCO[C@@H](c2sc3c(c2)nccc3C(O)=O)c4ccccc4Cl	H6S	2-[(r)-(2-chlorophenyl){2-[(2s)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid
CN1CCC[C@H]1CCO[C@H](c2sc3c(c2)nccc3C(O)=O)c4ccccc4Cl	H6T	2-[(s)-(2-chlorophenyl){2-[(2s)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid
Nc1scc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)n1	H6U	2-(2-azanyl-1,3-thiazol-4-yl)-n-[4-[2-[[(2r)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide
Nc1cccc(c1)[C@@H](OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O	H6V	2-{(r)-(3-aminophenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
CN(C)CCCNc1ccn2ncc(c3ccc4OCOc4c3)c2n1	H6W	~{n}-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-~{n}',~{n}'-dimethyl-propane-1,3-diamine
COc1cc(CCc2cnc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)nc2)cc(OC)c1	H6X	5-[2-(3,5-dimethoxyphenyl)ethyl]-n-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
Nc1ncnc2N([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)Nc12	H6Y	8-oxo-adenosine-5'-triphosphate
C[C@H](O[P](O)(=O)O[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)O	H6Z	2-o-[(r)-{[(2s)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-alpha-d-glucopyranose
Oc1c(Cl)cc(Cl)cc1c2[nH]c(Br)c(Br)c2Br	H70	2,4-dichloro-6-(3,4,5-tribromo-1h-pyrrol-2-yl)phenol
CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc4c(N)ncnc14	H71	8-[(6-iodo-1,3-benzodioxol-5-yl)thio]-9-[3-(isopropylamino)propyl]-9h-purin-6-amine
NC(=O)c1ccc(cc1)c2cnn3ccc(NCc4cccnc4)nc23	H72	4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CC1(C)NC2=C(N=C1C(=O)NCCN3CC[C@H](C[C@@H]3C(O)=O)SC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2)N	H73	5'-s-[(2r,4r)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]-5'-thioadenosine
OC(=O)c1ccnc2cc(sc12)[C@H](OCCN3CCCCC3)c4cccc(NC(=O)C=C)c4	H74	2-{(r)-[3-(acryloylamino)phenyl][2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
Brc1ccc(cc1)N2C=C3CCCCN3C2=O	H75	2-(4-bromophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3(2h)-one
C[C@@H]1N[C@@H](C#C)[C@H](O)[C@@H]1O	H76	(2s,3s,4r,5s)-2-ethynyl-5-methylpyrrolidine-3,4-diol
CN(C)C\C=C\C(=O)Nc1cccc(c1)[C@@H](OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O	H77	2-{(r)-(3-{[(2e)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
OC(Cc1cccc(c1)c2cccc(N[S](=O)(=O)c3cccc(c3)[S](=O)(=O)Nc4cccc(c4)c5cccc(CC(O)([P](O)(O)=O)[P](O)(O)=O)c5)c2)([P](O)(O)=O)[P](O)(O)=O	H78	[1-oxidanyl-2-[3-[3-[[3-[[3-[3-(2-oxidanyl-2,2-diphosphono-ethyl)phenyl]phenyl]sulfamoyl]phenyl]sulfonylamino]phenyl]phenyl]-1-phosphono-ethyl]phosphonic acid
C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2cn(C\C=C\C3([Fe])CCCC3)nn2.C4CCCC4	H79	[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-1-{3-[4-(3,4-dihydroxy-5-methylpyrrolidin-2-yl)-1h-1,2,3-triazol-1-yl]prop-1-en-1-yl}cyclopentadienyl]iron
Cc1oc(C)c(c1C(O)=O)[S](=O)(=O)N[C@@H]2CCOc3ccc(F)cc23	H7A	4-{[(4r)-6-fluoro-3,4-dihydro-2h-1-benzopyran-4-yl]sulfamoyl}-2,5-dimethylfuran-3-carboxylic acid
COc1ccc2n3c(C)nnc3[C@H](CC(=O)N4CCC(CC4)N(C)C)N=C(c5ccc(Cl)cc5)c2c1	H7B	2-[(4~{s})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{h}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
COc1ccc2nc3ccc(OC)cc3c(SC4CCNCC4)c2c1	H7C	2,7-dimethoxy-9-piperidin-4-ylsulfanyl-acridine
OC(=O)[C@@H]1CCCCCC[C@@H]1N[S](=O)(=O)N2CCCC2	H7D	(1r,2s)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxylic acid
COc1ccc2n3c(C)nnc3[C@H](CC(=O)Nc4ccc(cc4)N5CCC(CC5)[N+](C)(C)C)N=C(c6ccc(Cl)cc6)c2c1	H7E	[1-[4-[2-[(4~{s})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{h}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]phenyl]piperidin-4-yl]-trimethyl-azanium
COc1ccc2nc3c(CO)cc(OC)cc3c(SCC4CCNCC4)c2c1	H7F	[2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridin-4-yl]methanol
OC(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2O)c1	H7G	(3-{[(3-chloro-2-hydroxyphenyl)sulfonyl]amino}phenyl)acetic acid
CN[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1CC(N)=O	H7I	(4~{s})-5-[(2~{s})-2-(2-azanyl-2-oxidanylidene-ethyl)pyrrolidin-1-yl]-4-(methylamino)-5-oxidanylidene-pentanoic acid
C/C=C/C[C@@H](n1cc(nn1)[C@@](C)(NC(=O)c2ccccc2)C(C)C)C(C)=O	H7J	n-[(1s)-1-{1-[(1r,3e)-1-acetylpent-3-en-1-yl]-1h-1,2,3-triazol-4-yl}-1,2-dimethylpropyl]benzamide
COC(=O)c1oc(cc1)c2[nH]nc3c2Cc4cc(CN[C@@H]5CC[C@H](O)CC5)ccc34	H7K	methyl 5-(6-{[(cis-4-hydroxycyclohexyl)amino]methyl}-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)furan-2-carboxylate
COc1ccc2nc3c(CO)cc(OC)cc3c(SCC4CNC4)c2c1	H7L	[9-(azetidin-3-ylmethylsulfanyl)-2,7-dimethoxy-acridin-4-yl]methanol
Cn1cnnc1Sc2ccccc2N[S](=O)(=O)c3cccc(Cl)c3O	H7M	3-chloro-2-hydroxy-n-{2-[(4-methyl-4h-1,2,4-triazol-3-yl)sulfanyl]phenyl}benzene-1-sulfonamide
CCCCCC[P](O)(=O)OCCCC	H7N	butoxy(hexyl)phosphinic acid
COc1ccc2nc3ccc(OCc4ccccc4)cc3c(SCC5CCNCC5)c2c1	H7O	2-methoxy-7-phenylmethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine
C[C@H]([C@H]1CC[C@H](CC1)c2ccnc3ccc(F)cc23)C(=O)Nc4ccc(Cl)cc4	H7P	(2r)-n-(4-chlorophenyl)-2-[cis-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
NC1=Nc2cc(OCCCN3Cc4ccccc4C3)c(OCC5CC5)cc2C16CCCC6	H7Q	5'-(cyclopropylmethoxy)-6'-[3-(1,3-dihydroisoindol-2-yl)propoxy]spiro[cyclopentane-1,3'-indole]-2'-amine
COc1ccc2nc3sc(SC)nc3c(SCC4CCNCC4)c2c1	H7R	7-methoxy-2-methylsulfanyl-9-(piperidin-4-ylmethylsulfanyl)-[1,3]thiazolo[5,4-b]quinoline
Fc1ccc2[nH]cc([C@@H]3CC(=O)NC3=O)c2c1	H7S	(3s)-3-(5-fluoro-1h-indol-3-yl)pyrrolidine-2,5-dione
CC1(C)C(=Nc2cc(OCCCN3Cc4ccc(OCCc5cn(CC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)c(OCC8CC8)cc12)N	H7T	2-[4-[2-[[2-[3-[2-azanyl-5-(cyclopropylmethoxy)-3,3-dimethyl-indol-6-yl]oxypropyl]-1,3-dihydroisoindol-5-yl]oxy]ethyl]-1,2,3-triazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
COc1ccc2nc3ccc(OC(C)C)cc3c(SCC4CCNCC4)c2c1	H7U	2-methoxy-9-(piperidin-4-ylmethylsulfanyl)-7-propan-2-yloxy-acridine
CN[C@@H](CC1CCCCC1)C(O)=O	H7V	3-cyclohexyl-n-methyl-l-alanine
C[C@@H]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc4C(N)=O	H7W	(1~{s})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{h}-isoindole-4-carboxamide
COc1ccc2nc3c(cc(OC)cc3c(SCC4CCNCC4)c2c1)C(O)=O	H7X	2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine-4-carboxylic acid
COc1cc(/C=C/C)ccc1O	H7Y	isoeugenol
C[C@H]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc4C(N)=O	H7Z	(1~{r})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{h}-isoindole-4-carboxamide
COc1ccc2nc3c(CO)cc(OC)cc3c(SC[C@H]4CCNC4)c2c1	H80	[2,7-dimethoxy-9-[[(3s)-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol
COc1cc2c(NCCCNC(=O)C#C)nc(nc2cc1OCCN)N3CCCC3	H81	n-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-ynamide
COc1cc(ccc1Nc2ncc(c(Oc3cccc4CCC(=O)c34)n2)C(F)(F)F)C(=O)NC5CC[NH+](C)CC5	H82	3-methoxy-~{n}-(1-methylpiperidin-1-ium-4-yl)-4-[[4-[(3-oxidanylidene-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
NCCCCNCc1ccc(c(Cl)c1)c2ccccc2	H83	~{n}'-[(3-chloranyl-4-phenyl-phenyl)methyl]butane-1,4-diamine
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C(Br)(Br)[P](O)(O)=O)O3	H84	2'-deoxy-5'-o-[(r)-{[(r)-[dibromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine
CCCCCCCCCCOc1cc(c[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1)c2cc(F)cc(F)c2	H86	3-(decyloxy)-5-(3,5-difluorophenyl)-1-(2,2-diphosphonoethyl)pyridinium
Cc1ccc(cc1NC(=O)CCO)N2C(=O)C=Cc3cnc4cc(ccc4c23)c5ccc(N[S](C)(=O)=O)cc5	H88	~{n}-[2-methyl-5-[8-[4-(methylsulfonylamino)phenyl]-2-oxidanylidene-benzo[h][1,6]naphthyridin-1-yl]phenyl]-3-oxidanyl-propanamide
OC(=O)c1cc(nc2n(Cc3ccncc3)ncc12)c4ccc(OCc5ccccc5)cc4	H89	6-[4-(benzyloxy)phenyl]-1-(pyridin-4-ylmethyl)-1h-pyrazolo[3,4-b]pyridine-4-carboxylic acid
C[C@H]1COc2c1c(Oc3cccc(c3)C#N)cc4nc(N)nc(N)c24	H8A	3-{[(3r)-7,9-diamino-3-methyl-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]oxy}benzonitrile
CNCc1ccccc1OCc2ccc3ccc(N)nc3c2	H8B	7-[[2-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine
C[C@@H](N1C(=O)c2cccc3c(ccc1c23)c4c(C)onc4C)c5ccccc5	H8C	6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1r)-1-phenylethyl]benzo[cd]indol-2-one
CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34	H8D	(8beta)-n-[(2s)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide
CN(NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)C(=O)NCc2ccccc2)c3ccccc3	H8E	benzyl-n-[(2s)-1-[[(3s)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]amino]-5-(2-methyl-2-phenylhydrazinyl)-1,5-dioxopentan-2-yl]carbamate
CC(C)(C)c1cc(O)c(CN)c(c1)C(C)(C)C	H8F	2-(aminomethyl)-3,5-ditert-butyl-phenol
CCN(CC)C(=O)N[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34	H8G	n,n-diethyl-n'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea
CN1CCN(CCOc2cc(OC3CCOCC3)c4c(Nc5c(Cl)ccc6OCOc56)ncnc4c2)CC1	H8H	n-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(tetrahydro-2h-pyran-4-yloxy)quinazolin-4-amine
Clc1ccc(Cl)c(Oc2ncccc2C(=O)N3CCCc4ccccc34)c1	H8I	[2-(2,5-dichloro-phenoxy)-pyridin-3-yl]-(3,4-dihydro-2h-quinolin-1-yl)-methanone
CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34	H8J	(8alpha)-n-[(2s)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide
O[C@H]1CC[C@@H](CC1)NCc2ccc3c(Cc4c([nH]nc34)c5cocc5)c2	H8K	trans-4-({[3-(furan-3-yl)-2,4-dihydroindeno[1,2-c]pyrazol-6-yl]methyl}amino)cyclohexanol
COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1c2ccccc2NO	H8L	o3-methyl o5-(2-methylpropyl) 2,6-dimethyl-4-[2-(oxidanylamino)phenyl]pyridine-3,5-dicarboxylate
COc1ccc(C[C@@H]2NCCc3c2[nH]c4ccc(C)cc34)c(Cl)c1OC	H8M	(1s)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1h-beta-carboline
Oc1ccc(cc1)C#N	H8N	4-hydroxybenzonitrile
O[C@H]([C@@H]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F	H8O	(s)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2s)-piperidin-2-yl]methanol
CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@@H](NC(=O)[C@@H]3CC(=O)[C@@H](CS[C@@H]4CN5CCC4CC5)CN3C(=O)[C@H](Cc6ccc(cc6)N(C)C)N(C)C(=O)[C@H]7CCCN7C1=O)c8ccccc8	H8Q	~{n}-[(3~{s},6~{r},12~{r},15~{s},16~{s},19~{s},22~{s},25~{s})-25-[[(3~{s})-1-azabicyclo[2.2.2]octan-3-yl]sulfanylmethyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptakis(oxidanylidene)-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-oxidanyl-pyridine-2-carboxamide
CCCCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(O)=O	H8R	(2~{s})-3-methyl-2-[(4-octoxyphenyl)carbonylamino]butanoic acid
CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C@H](CNC(=O)C(C)C)C3CCCCC3	H8S	n-{(1s)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-n~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-l-alaninamide
CC(C)[C@H]1OC(=O)c2cccn2C(=O)c3coc(CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1C)n3	H8T	virginiamycin m
CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@]14CN2CC[C@@]3(C)O)C(=O)Nc6c7OC=CC(C)(C)Oc7ccc56	H8U	paraherquamide a
CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C@H](CNC(=O)[C@H](C)CCN3CCOCC3)C4CCCCC4	H8V	(2r)-n-[(2s)-2-cyclohexyl-2-({n-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-l-alanyl}amino)ethyl]-2-methyl-4-(morpholin-4-yl)butanamide
CC(C)CN1CCc2c(ccc3[nH]ncc23)[C@H]1c4ccc(CCC(O)=O)cc4	H8W	3-[4-[(6~{r})-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]phenyl]propanoic acid
C[S](=O)(=O)N(C[C@H](O)Cn1c2ccccc2c3ccccc13)Cc4occc4	H8X	n-[(2r)-3-carbazol-9-yl-2-oxidanyl-propyl]-n-(furan-2-ylmethyl)methanesulfonamide
Nc1ncnc2n(nc(C#C)c12)[C@@H]3CCCN(C3)C(=O)C=C	H8Z	1-[(3~{r})-3-(4-azanyl-3-ethynyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
OC(=O)c1cc(nc2n(Cc3ccncc3)ncc12)c4ccc(cc4)C(=O)c5ccccc5	H90	6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)-1h-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CN(C)C[C@H]1CC[C@@H](CC1)N2C(=O)NCc3cnc4ccc(cc4c23)c5cc(Cl)c(O)c(Cl)c5	H91	9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3,4-dihydropyrimido[5,4-c]quinolin-2(1h)-one
NC(=O)c1ccc(cc1)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4	H92	4-[5-[(1~{r},2~{r},4~{s})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]benzamide
CN1C(=Nc2n(cnc2C1=O)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)N	H93	2-azanyl-9-[(2r,3r,4s,5r)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1-methyl-purin-6-one
O[C@@]1(CC(=O)Nc2n[nH]c(C3CCN(CC3)c4cc(c(cn4)C#N)C(F)(F)F)c12)C(F)(F)F	H94	6-{4-[(4r)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2h-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile
C[C@H](O)CC[C@@H](C)O	H95	(2~{s},5~{r})-hexane-2,5-diol
COc1ccc2nc3c(CO)cc(OC)cc3c(SC[C@@H]4CCNC4)c2c1	H96	[2,7-dimethoxy-9-[[(3r)-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol
CC(C)(O)CCC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/[CH]=[C]3C[C@@H](O)[CH2][C@H](O)C3	H97	(1r,3r,7e,17beta)-17-[(1r)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn-1-yl]-9,1 0-secoestra-5,7-diene-1,3-diol
COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1	H98	~{n}-[5-[(1~{r})-2-[[(2~{r})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide
COc1ccc2nc3c(cc(OC)cc3c(SCC4CCNCC4)c2c1)C(F)F	H99	4-[bis(fluoranyl)methyl]-2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine
CC[P](O)(=O)OC(C)C	H9A	propan-2-yl hydrogen (r)-ethylphosphonate
CC[C@H](N)C(=O)N[C@]1(CN)C[C@@H]1c2ccc(cc2)c3ccc(cc3)C(F)(F)F	H9B	(2~{s})-~{n}-[(1~{r},2~{r})-1-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-2-azanyl-butanamide
[Pt].c1cnc2c(c1)ccc3cccnc23.c4cnc5c(c4)ccc6cccnc56	H9C	bis(1,10-phenanthroline)platinum(ii)
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCCNc4ncnc5n(cnc45)[C@@H]6O[C@@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O	H9D	(2~{r},3~{r},4~{s},5~{r})-2-(6-aminopurin-9-yl)-5-[[2-[[9-[(2~{r},3~{r},4~{s},5~{s})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]ethylamino]methyl]oxolane-3,4-diol
O[B-](O)(O)c1sc2ccc(CBr)cc2c1	H9E	[5-(bromomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO	H9F	2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
C[C@H]1COc2c1c(Oc3cccc(c3)c4[nH]nnn4)cc5nc(N)nc(N)c25	H9G	(3r)-3-methyl-4-[3-(1h-tetrazol-5-yl)phenoxy]-2,3-dihydrofuro[2,3-f]quinazoline-7,9-diamine
CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[C@H]4C[C@]4(NC(=O)C5(N)CCCCC5)C#N	H9H	1-azanyl-~{n}-[(1~{r},2~{r})-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]cyclohexane-1-carboxamide
CCc1nc(N)nc(N)c1OCC2(COC2)COc3ccccc3CCC(O)=O	H9I	3-{2-[(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}oxetan-3-yl)methoxy]phenyl}propanoic acid
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H]1O	H9J	2,2,2-trifluoro-n-[(1r,2r,3r,4r,5r,6r)-2,3,5,6-tetrahydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
Oc1ccc(cc1)c2ccc(cc2)c3[nH]nc4c3Cc5cc(O)ccc45	H9K	3-(4'-hydroxybiphenyl-4-yl)-2,4-dihydroindeno[1,2-c]pyrazol-6-ol
CSCC[C@@H](O)C(O)=O	H9L	4-methylsulfanyl-2-oxidanyl-butanoic acid
CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C@H](CNC(=O)[C@@H](C)CCN(C)C)C3CCCCC3	H9M	(2s)-n-[(2s)-2-cyclohexyl-2-({n-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-l-alanyl}amino)ethyl]-4-(dimethylamino)-2-methylbutanamide
OB1O[C@@H](C(=C)C(O)=O)c2ccccc12	H9O	2-[(3r)-1-oxidanyl-3h-2,1-benzoxaborol-3-yl]prop-2-enoic acid
CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C@H](CNC(=O)[C@@H](C)Cn3ccnc3)C4CCCCC4	H9P	n-[(1s)-1-cyclohexyl-2-{[(2s)-3-(1h-imidazol-1-yl)-2-methylpropanoyl]amino}ethyl]-n~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-l-alaninamide
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3OC(=CC(=O)c3c2O)c4ccc(O)c(O)c4	H9R	2-[3,4-bis(oxidanyl)phenyl]-6-[(2s,3r,4r,5s,6r)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one
CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C@H](CNC(=O)/C=C/CN3CCOCC3)C4CCCCC4	H9S	(2e)-n-[(2s)-2-cyclohexyl-2-({n-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-l-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide
OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H]2N[C@@H]12	H9T	(1~{s},2~{s},3~{s},4~{s},5~{r},6~{s})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol
C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O	H9U	(2r)-2-[[(2s)-2-[[(2r)-2-[(2r,3s,4r,5r,6s)-5-acetamido-3-[(2s,3r,4r,5s,6r)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid
FC[C@@H]1N[C@@H](C#N)[C@@H]1c2ccc(cc2)c3c(F)cc(Cl)cc3F	H9V	(2r,3s,4r)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile
O[S](O)(Nc1c(cc(Br)cc1[N+]([O-])=O)[N+]([O-])=O)c2ccc(Br)cc2	H9X	4-bromo-n-[(4-bromophenyl)di(hydroxy)-lambda~4~-sulfanyl]-2,6-dinitroaniline
Fc1ccc(Oc2cc(F)cn3cc(cc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1	H9Y	8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile
CN1CCC[C@@H](C1)NC(=O)c2ccncc2Nc3cc4nccnc4c(c3)c5ccc6ccn(C)c6c5	H9Z	3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{n}-[(3~{s})-1-methylpiperidin-3-yl]pyridine-4-carboxamide
CCC[C@H](CC1(CCCC1)C(=O)N[C@H](Cc2oc(cn2)c3ccccc3)C(O)=O)C(O)=O	HA0	heteroarylalanine 5-phenyl oxazole
NC1=Nc2n(CCCCC(F)(F)[P](O)(O)=O)cnc2C(=O)N1	HA1	9-(5,5-difluoro-5-phosphonopentyl)guanine
N[C@H](CN(O)C(=O)CCCCC(O)=O)Cc1ccc(OCc2ccccc2)cc1	HA2	6-[{(2s)-2-amino-3-[4-(benzyloxy)phenyl]propyl}(hydroxy)amino]-6-oxohexanoic acid)
ONC(=O)c1sc(cc1)C(=O)N2CCn3c(C2)ncc3c4ccccc4	HA3	n-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8h)-yl)carbonyl]thiophene-2-carboxamide
OC(=O)CC1CCCCCCCCCCCCCCC1	HA4	2-cyclohexadecylethanoic acid
OC(=O)[C@H]1Cc2c(O)noc2CN1	HA5	(5r)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine-5-carboxylic acid
O=C1NC(=Nc2cnccc12)Oc3c[nH]nc3	HA6	2-(1h-pyrazol-4-yloxy)-3h-pyrido[3,4-d]pyrimidin-4-one
OC(=O)[C@H]1NCCc2c(O)noc12	HA7	(7s)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine-7-carboxylic acid
C=CCC=Nc1ncnc2nc[nH]c12	HA8	n6-(buta-2,3-dienyl)adenine
OC(=O)Cc1ccc(O)c(O)c1	HAA	2-(3,4-dihydroxyphenyl)acetic acid
Oc1ccc(cc1)N=Nc2ccccc2C(O)=O	HAB	2-((4'-hydroxyphenyl)-azo)benzoic acid
N[C@@H](CC1CCCCC1)C(O)=O	HAC	beta-cyclohexyl-alanine
ON(CC(O)=O)C(O)=O	HAD	(carboxyhydroxyamino)ethanoic acid
CC(=O)NO	HAE	acetohydroxamic acid
CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=NC4=C(CN(C4)C(=O)OC(C)(C)C)C(=O)N3C	HAF	tert-butyl 3-methyl-2-[[(3r,5r)-1-methyl-5-phenyl-piperidin-3-yl]amino]-4-oxidanylidene-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CCCCC[C@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	HAG	4-s-glutathionyl-5-pentyl-tetrahydro-furan-2-ol
O[C@@H]1C=C[C@@H](NCc2ccccc2O)[C@H](O)[C@H]1O	HAH	(1s,2s,3r,6r)-6-[(2-hydroxybenzyl)amino]cyclohex-4-ene-1,2,3-triol
[NH3+]C1CCCCC1	HAI	cyclohexylammonium ion
Nc1nn2c(Cc3ccc4OCOc4c3)nc5cccc(F)c5c2n1	HAJ	5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro[1,2,4]triazolo[1,5-c]quinazolin-2-amine
Cn1ccc2ccc(cc12)c3cc(Nc4cnccc4C(=O)Nc5cncnc5)cc6nccnc36	HAK	3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{n}-pyrimidin-5-yl-pyridine-4-carboxamide
OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc2ccccc2	HAL	n-{[2-({[1-(4-carboxybutanoyl)amino]-2-phenylethyl}-hydroxyphosphinyl)oxy]acetyl}-2-phenylethylamine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P]([O-])(=O)OC(=O)[C@@H]([NH3+])Cc4c[nH]cn4)[C@@H](O)[C@H]3O	HAM	histidyl-adenosine monophosphate
Cc1cc2nc(N)n(CCCCC(O)=O)c2cc1C	HAN	2-amino-5,6-dimethyl-benzimidazole-1-pentanoic acid
COc1ccc(NC(=O)C(O)=O)cc1C(=O)NN	HAO	{[3-(hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)CC(=O)NO	HAP	(n-(2-hydroxamatemethylene-4-methyl-pentoyl)phenylalanyl)methyl amine
N[C@H]1CCc2cccc3C[C@H](N(C1=O)c23)C(O)=O	HAQ	5-amino-4-oxo-1,2,4,5,6,7-hexahydro-azepino[3,2,1-hi]indole-2-carboxylic acid
N[C@@H](CCCNC(=N)NO)C(O)=O	HAR	n-omega-hydroxy-l-arginine
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@H](O)C1=C(C)C2=NC1=Cc3n4[Fe][N@]5C(=Cc4c(C=C)c3C)C(=C(CCC(O)=O)C5=CC6=NC(=C2)C(=C6CCC(O)=O)C=O)C	HAS	heme-as
CN1CC[C@@H](C1)NC(=O)c2ccncc2Nc3cc4nccnc4c(c3)c5ccc6ccn(C)c6c5	HAT	3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{n}-[(3~{s})-1-methylpyrrolidin-3-yl]pyridine-4-carboxamide
CC(=O)N1CCC(CC1)C(=O)Nc2ccc(C)cn2	HAU	1-acetyl-n-(5-methylpyridin-2-yl)piperidine-4-carboxamide
CC(C)[C@@H](N)C(=O)NO	HAV	hydroxyaminovaline
Cn1ccc2ccc(cc12)c3cc(Nc4ccccc4[S](=O)(=O)NCc5cncnc5)cc6nccnc36	HAW	2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{n}-(pyrimidin-5-ylmethyl)benzenesulfonamide
CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCCC(=O)NO	HAX	n-hydroxyamidocarboxymethyldethia coenzyme *a
C[C@@](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc2)(C(=O)NO)[S](C)(=O)=O	HAY	(2r)-4-{4-[4-(benzyloxy)phenyl]-2-oxopyridin-1(2h)-yl}-n-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
C[C@@]12CC[C@@H]3[C@](C)(CCC[N@+]3([O-])CC(=O)Nc4ccc(NC(=O)CCCC(O)=O)cc4)[C@@H]1O2	HAZ	4-{4-[2-(1a,7a-dimethyl-4-oxy-octahydro-1-oxa-4-aza-cyclopropa[a]naphthalen-4-yl)-acetylamino]-phenylcarbamoyl}-butyric acid
OC[C@H]1CC[C@H](O)CC1	HB0	trans-4-(hydroxymethyl)cyclohexanol
[Ru].O=C1NC(=O)c2c1c3cccnc3c4[nH]c5ccccc5c24.[C-]#[O+].C6=C[CH]=[C@@]=[CH]6	HB1	ruthenium-pyridocarbazole-1
CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O	HB2	1-(4-amino-2-butyl-1h-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol
NCCSc1[nH]ncn1	HB3	2-(1h-1,2,4-triazol-5-ylsulfanyl)ethanamine
N=CN[C@H]1CCc2ccc(cc12)c3ncnc4[nH]ccc34	HB4	n-[(1s)-6-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1h-inden-1-yl]imidoformamide
CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[C@H]4C[C@]4(NC(=O)[C@@H](N)Cc5sccc5)C=N	HB5	(2~{s})-2-azanyl-~{n}-[(1~{r},2~{r})-1-(iminomethyl)-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]-3-thiophen-2-yl-propanamide
CCO[P](=O)(CC(=O)Nc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24)OCC	HB6	2-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]-[4-(2-diethoxyphosphorylethanoylamino)phenyl]sulfonyl-amino]ethanamide
CN(C)c1ccc(cc1)C(=O)N(CC(=O)NCc2ccccc2)Cc3ccc(cc3)C(=O)NO	HB7	n-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-n-{[4-(hydroxycarbamoyl)phenyl]methyl}benzamide
CC(C)(C)OC(=O)Nc1cccc2cc(sc12)[B-](O)(O)O	HB8	[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
OCCNC(=O)c1ccc2CCc3cc(Nc4cc(NC(=O)c5sccc5)c(F)cc4F)ccc3C(=O)c2c1	HB9	~{n}-[2,4-bis(fluoranyl)-5-[[14-(2-hydroxyethylcarbamoyl)-2-oxidanylidene-6-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]amino]phenyl]thiophene-2-carboxamide
Oc1ccc(C=O)cc1	HBA	p-hydroxybenzaldehyde
CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)[S](=O)(=O)c3ccccc3	HBB	n-{(2r)-2-hydroxy-2-[(8s,11s)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]ethyl}-n-isopentylbenzenesulfonamide
N[C@@]1([C@@H]2CC[C@@H](C2)[C@H]1c3ccccc3)C(=O)c4ccccc4	HBC	(2-amino-3-phenyl-bicyclo[2.2.1]hept-2-yl)-phenyl-methanone
NC(=O)c1ccc(O)cc1	HBD	4-hydroxybenzamide
OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H]2O[C@@H]12	HBE	(2~{r},3~{s},4~{s},5~{r},6~{s})-5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
[Fe].O=C1N[C@H]2CS[C@@H](CCCC/C=C/C3C=CC=C3)[C@H]2N1.[C-]4C=CC=C4	HBF	ferrocene homobiotin derivative
Cc1cc(C)cc(c1)C(=O)N(CC(=O)NC2CCCCC2)Cc3ccc(cc3)C(=O)NO	HBG	n-[2-(cyclohexylamino)-2-oxoethyl]-n-{[4-(hydroxycarbamoyl)phenyl]methyl}-3,5-dimethylbenzamide
CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2)[S](=O)(=O)c3ccccc3	HBH	2-[(8s,11s)-11-{(1r)-1-hydroxy-2-[isopentyl(phenylsulfonyl)amino]ethyl}-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide
C[C@H](O)[C@H](O)C1=NC2=C(NC1)N=C(N)NC2=O	HBI	7,8-dihydrobiopterin
CN(C)c1ccc(cc1)C(=O)N(CC(=O)Nc2ccc(C)cc2)Cc3ccc(cc3)C(=O)NO	HBJ	4-(dimethylamino)-n-{[4-(hydroxycarbamoyl)phenyl]methyl}-n-{2-[(4-methylphenyl)amino]-2-oxoethyl}benzamide
COc1ccc2N(O)C(=O)[C@@H](O)Oc2c1	HBK	(2s)-2,4-dihydroxy-7-methoxy-2h-1,4-benzoxazin-3(4h)-one
C[C@H](O)[C@H](O)C1=NC2=C(NC1)N=C(N)NC2=O	HBL	7,8-dihydro-l-biopterin
C[S](=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc([nH]c23)c4ccc(Cl)cc4Cl)cc1	HBM	2-(2,4-dichloro-phenyl)-7-hydroxy-1h-benzoimidazole-4-carboxylic acid [2-(4-methanesulfonylamino-phenyl)-ethyl]-amide
N[C@H](Cc1[nH]cnc1)C(=O)Nc2ccc3ccccc3c2	HBN	n-(2-naphthyl)histidinamide
COc1ccc2N(O)C(=O)[C@H](O)Oc2c1	HBO	2,4-dihydroxy-7-(methyloxy)-2h-1,4-benzoxazin-3(4h)-one
O\N=C\c1cccc[n+]1CCCCCCC[n+]2ccccc2\C=N\O	HBP	1,7-heptylene-bis-n,n'-syn-2-pyridiniumaldoxime
CC[C@@H]1N(C(=O)OC(C)C)c2cc(F)ccc2NC1=O	HBQ	isopropyl (2s)-2-ethyl-7-fluoro-3-oxo-3,4-dihydroquinoxaline-1(2h)-carboxylate
C[C@@H](O)C(C)=O	HBR	r,3-hydroxybutan-2-one
C[C@H](O)C(C)=O	HBS	s,3-hydroxybutan-2-one
C[C@H]1CCc2c(C1)sc(NC(=O)c3ccccc3[N+]([O-])=O)c2C(N)=O	HBT	(6s)-6-methyl-2-{[(2-nitrophenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
C[P@](O)(=O)CC(=O)CC(O)=O	HBU	4-[hydroxy-[methyl-phosphinoyl]]-3-oxo-butanoic acid
CN(Cc1ccc(cc1F)C(=O)NO)CC23CC4CC(CC(C4)C2)C3	HBV	3-fluoro-n-hydroxy-4-[(methyl{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)methyl]benzamide
CNC(=O)[C@@H]1CCCN1[S](=O)(=O)c2ccc(Cl)c(COc3cccc4c(cc(nc34)C(F)(F)F)n5ccnc5)c2Cl	HBW	(2~{s})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-~{n}-methyl-pyrrolidine-2-carboxamide
O=Cc1ccccc1	HBX	benzaldehyde
COc1ccc2NC(=S)[C@H](CSC)N(C(=O)OC(C)C)c2c1	HBY	(s)-4-isopropoxycarbonyl-6-methoxy-3-methylthiomethyl-3,4-dihydroquinoxalin-2(1h)-thione
OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	HBZ	n-{[(4-hydroxyphenyl)carbonyl]carbamoyl}-beta-d-glucopyranosylamine
O.O=C[Fe]12(S[Fe](S1)(C=O)(C=O)(C=O)C2=O)C=O	HC0	2 iron/2 sulfur/6 carbonyl/1 water inorganic cluster
O.O.O=C[Fe]12(S[Fe](S1)(C=O)(C=O)C2=O)C=O	HC1	2 iron/2 sulfur/5 carbonyl/2 water inorganic cluster
CC(C)CCC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	HC2	20-hydroxycholesterol
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	HC3	25-hydroxycholesterol
OC(=O)\C=C\c1ccc(O)cc1	HC4	4'-hydroxycinnamic acid
CCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C	HC5	(r)-3-carboxy-2-(hexanoyloxy)-n,n,n-trimethylpropan-1-aminium
C[N+]1(C)CCO[C@](O)(C1)c2ccc(cc2)c3ccc(cc3)[C@@]4(O)C[N+](C)(C)CCO4	HC6	(2s,2's)-2,2'-biphenyl-4,4'-diylbis(2-hydroxy-4,4-dimethylmorpholin-4-ium)
C[N+](C)(CCO[P](O)(O)=O)CC(=O)c1ccc(cc1)c2ccc(cc2)[C@@]3(O)C[N+](C)(C)CCO3	HC7	(2s)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-ium
COc1cc(O)c2c(O)c(C(C)=O)c(CC(C)=O)cc2c1	HC8	1-(3-acetyl-4,5-dihydroxy-7-methoxynaphthalen-2-yl)propan-2-one
CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	HC9	(3alpha,8alpha,22r)-cholest-5-ene-3,22-diol
OC(=O)CC[C@@](O)(CC(O)=O)C(O)=O	HCA	3-hydroxy-3-carboxy-adipic acid
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co@@]357)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O)O[P]([O-])(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc%11cc(O)ccc%10%11	HCB	5-hydroxybenzimidazolylcobamide
Oc1ccc(cc1)/C=C/C(=O)c2ccc(O)cc2O	HCC	2',4,4'-trihydroxychalcone
CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	HCD	(3alpha,8alpha)-cholest-5-ene-3,20-diol
N[C@@H](CCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23)C(O)=O	HCE	{(3r,4s)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}-l-methionine
N[C@@H](CCCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O	HCG	delta-(l-alpha-aminoadipoyl)-l-cysteinyl-glycine
OC(=O)c1cccc2cc(sc12)[B-](O)(O)O	HCH	(7-carboxy-1-benzothiophen-2-yl)-tris(oxidanyl)boranuide
OC(=O)CCc1ccccc1	HCI	hydrocinnamic acid
FC(F)(F)c1cccc(c1)c2ccc(OC[C@@H]3CN4C=CC(=O)N=C4O3)cc2	HCJ	(2s)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7h-[1,3]oxazolo[3,2-a]pyrimidin-7-one
COc1ccc(cc1)C(=O)Nc2sc(cn2)c3ccc(cc3)C(O)=O	HCK	4-[2-[(4-methoxyphenyl)carbonylamino]-1,3-thiazol-5-yl]benzoic acid
N[C@H](C(O)=O)c1cc(O)cc(O)c1Cl	HCL	(2s)-2-azanyl-2-[2-chloranyl-3,5-bis(oxidanyl)phenyl]ethanoic acid
CSSCC[C@H](N)C(O)=O	HCM	(2s)-2-amino-4-(methyldisulfanyl)butanoic acid
O.O=C[Fe]12(C#N)[SH]3COC[SH]1[Fe]3(C=O)(C#N)C2=O	HCN	2 iron/2 sulfur/3 carbonyl/2 cyanide/water/methylether cluster
CC1=C2C=C3[C@@H](C(O)=C)C(=C4C=C5N6C(=Cc7n8c(C=C([C@@H]1C=C)N2[Fe@]68N34)c(C)c7CCC(O)=O)C(=C5C)CCC(O)=O)C	HCO	2-acetyl-protoporphyrin ix
Cc1ncc(CO[P](O)(O)=O)c(C=NC2(CCCC2)[P](O)(O)=O)c1O	HCP	1-[((1e)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylene)amino]cyclopentylphosphonic acid
NCc1ccc2sc(cc2c1)[B-](O)(O)O	HCQ	[5-(aminomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	HCR	7-hydroxycholesterol
N[C@@H](CCS)C(O)=O	HCS	2-amino-4-mercapto-butyric acid
OC(=O)CC[C@H](CC(O)=O)C(O)=O	HCT	(2r)-butane-1,2,4-tricarboxylic acid
NC1=NC(=O)c2ncn(CC[C@H](CO)CO[P](O)(O)=O)c2N1	HCU	[(2r)-4-(2-azanyl-6-oxidanylidene-3h-purin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate
CC(C)[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O	HCV	n-[(5s)-5-amino-5-carboxypentanoyl]-l-homocysteyl-d-valine
CC(=N\NC1=NCCN1)/c2ccc(NC(=O)Nc3ccc(cc3)\C(C)=N\NC4=NCCN4)cc2	HCW	1,3-bis{4-[(1e)-n-(4,5-dihydro-1h-imidazol-2-yl)ethanehydrazonoyl]phenyl}urea
O[C@H]1C[C@H]2C[C@H]2[C@@H]1CO[P@H](O)=O	HCX	(south) bicyclo[3.1.0]hexane
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23	HCY	(11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione
N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl	HCZ	6-chloro-3,4-dihydro-2h-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
N[C@H]1CC(=O)N([C@@H](Cc2[nH]cnc2)C(O)=O)C1=O	HD0	(2s)-2-[(3s)-3-amino-2,5-dioxopyrrolidin-1-yl]-3-(1h-imidazol-5-yl)propanoic acid
CCCSc1nc(ccc1C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)N5CCN(C)CC5	HD1	6-(4-methylpiperazin-1-yl)-n-[(1r,3s)-5-oxidanyl-2-adamantyl]-2-propylsulfanyl-pyridine-3-carboxamide
OC12CC3C[C@H](C1)C(NC(=O)c4cnc(N[C@H]5CCOC5)nc4C6CCCC6)[C@@H](C3)C2	HD2	4-cyclopentyl-n-[(1s,3r)-5-oxidanyl-2-adamantyl]-2-[[(3s)-oxolan-3-yl]amino]pyrimidine-5-carboxamide
NC1=Nc2n(ccc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	HD3	2-azanyl-7-[(2r,3r,4s,5r)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3h-pyrrolo[2,3-d]pyrimidin-4-one
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)CO[P](O)(O)=O	HD4	4-o-[2-acetamido-2-deoxy-beta-d-glucopyranosyl]-1-o-phosphono-d-ribitol
NCc1ccc2sc(cc2c1)B(O)O	HD5	[5-(aminomethyl)-1-benzothiophen-2-yl]boronic acid
CCCCCCCCCCCCCCCCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	HD6	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{s})-4-[[3-(2-hexadecylsulfanylethylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
COc1nc(N)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	HD9	(2r,3r,4s,5r)-2-(2-azanyl-6-methoxy-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
ON(CC(O)=O)C=O	HDA	hadacidin
NC(=N)NCc1ccc(cc1)B2OC[C@@H](CO)O2	HDB	(r)-1-(4-(4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl)benzyl)guanidine
CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	HDC	3r-hydroxydecanoyl-coenzyme a
Cc1c(CCC(O)=O)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe@]468)C(=C7C=C)C)c(C)c5C=C)[C@](C)(O)[C@@]39CCC(=O)O9	HDD	cis-heme d hydroxychlorin gamma-spirolactone
CCc1c(C)c2Cc3n4c(C=C5[N@]6C(=Cc7n8c(Cc1n2[Fe@@]468)c(C)c7CCC(O)=O)[C@]9(CCC(=O)O9)[C@@]5(C)O)c(C)c3CC	HDE	cis-heme d hydroxychlorin gamma-spirolactone 17r, 18s
OC[C@H](O)[C@@H](O)[C@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13	HDF	8-hydroxy-10-(d-ribo-2,3,4,5-tetrahydroxypentyl)-5-deazaisoalloxazine
COc1ccc(CCNC(=O)[C@H](N)CC[C@H](CNCc2ccccc2)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)cc1	HDG	(2r,5s)-2-amino-6-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-n-[2-(4-methoxyphenyl)ethyl]hexanamide (non-preferred name)
NNC(=O)c1ccc(O)cc1	HDH	4-oxidanylbenzohydrazide
COC(=O)C[C@H]1CC(=NO1)c2ccc(O)cc2	HDI	3-(4-hydroxyphenyl)-4,5-dihydro-5-isoxazole-acetic acid methyl ester
Cc1cc(F)c(c(F)c1)c2ccc(cc2)[C@@H]3[C@H](CF)N[C@H]3C#N	HDJ	(2r,3s,4r)-3-(2',6'-difluoro-4'-methyl[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile
ONC(=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O	HDL	d-arabinohydroxamic acid
COC(=O)CCc1c(C)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe@@]468)C(=C7C)CCC(=O)OC)c(C=C)c5C)C(=C3C)C=C	HDM	dimethyl propionate ester heme
CN=N	HDN	methylhydrazine
CCCCCCCCC(=O)CCCO	HDO	1-hydroxydodecan-4-one
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)C=C2)C(=O)NC1=O	HDP	[(1s,6s)-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate
N[C@]1(CN(C[C@@H]2CCCCN2)C[C@@H]1CCC[B-](O)(O)O)C(O)=O	HDQ	3-[(3~{s},4~{r})-4-azanyl-4-carboxy-1-[[(2~{s})-piperidin-2-yl]methyl]pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide
CCCCCCCCCCCCCCCCS(O)=O	HDR	hexadecane-1-sulfinic acid
CCCCCCCCCCCCCCCC[S](O)(=O)=O	HDS	1-hexadecanosulfonic acid
N[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1	HDT	4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CC(=O)Nc1nccc(n1)c2n3ccccc3nc2C	HDU	n-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-pyrimidinyl]acetamide
Cc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]3F)c2n1	HDV	9-{2-deoxy-2-fluoro-5-o-[(r)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-d-arabinofuranosyl}-2-me thyl-9h-purin-6-amine
OCCSCC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCC[S](=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1n[nH]nn1)C(O)=O)C(O)=O)C(O)=O	HDW	(2~{s})-6-[2-(2-hydroxyethylsulfanyl)ethanoylamino]-2-[2-[2-[2-[[(4~{r})-5-oxidanyl-5-oxidanylidene-4-[[(4~{s})-5-oxidanyl-5-oxidanylidene-4-[2-[2-[2-[4-[16-(2~{h}-1,2,3,4-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]ethanoylamino]pentanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethanoylamino]hexanoic acid
OC1=C(CCO[P](O)(O)=O)C=CN(C[P](O)(O)=O)C1=O	HDX	({3-hydroxy-2-oxo-4-[2-(phosphonooxy)ethyl]pyridin-1(2h)-yl}methyl)phosphonic acid
CN(C)C[C@H](O)COc1ccc(Nc2nccc(n2)c3n4ccccc4nc3C)cc1	HDY	1-(dimethylamino)-3-(4-{{4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol
N#N	HDZ	nitrogen molecule
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)CCCC[C@H](NC(=O)CN)C(O)=O)C=O	HE0	(2r,4s)-2-[(1r)-1-{[(6s)-6-carboxy-6-(glycylamino)hexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Oc1ccccc1SCC/C=C/[P](O)(O)=O	HE1	4-(2-hydroxyphenylthio)-1-butenylphosphonic acid
CCCCCCO	HE2	hexan-1-ol
C[C@H](O)[C@]12Nc3nc(C)ncc3CN1C(=C(CCO[P@@](O)(=O)O[P](O)(O)=O)S2)C	HE3	2-hydroxyethyl dihydrothiachrome diphosphate
CCCCCCCO	HE4	heptan-1-ol
COC(=O)CCc1c(C)c2C=C3C[C@H](C)C4=Cc5cc(C)c6C=C7N8C(=Cc1n2[Zn]8(N34)n56)C(=C7C)CCC(=O)OC	HE5	zinc(ii)-deuteroporphyrin dimethylester
CC1=C(C)C2=NC1=Cc3n4[Fe][N@@]5C(=C2)C(=C(C(O)=O)C5=CC6=NC(=Cc4c(C)c3C)C(=C6C(O)=O)C)C	HE6	6,7-dicarboxyl-1,2,3,4,5,8-hexamethylhemin
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)CCC(O)=O	HE7	4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid
N[C@]1(CNC[C@@H]1CCC[B-](O)(O)O)C(O)=O	HE8	3-[(3~{s},4~{r})-4-azanyl-4-carboxy-pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide
COC(=O)c1ccc(O)c(O)c1	HE9	methyl 3,4-bis(oxidanyl)benzoate
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H](O)C1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C=O)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O	HEA	heme-a
CCC1=C(C)C2=NC1=Cc3n4[Fe][N@@]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C	HEB	heme b/c
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C	HEC	heme c
OCCSSCCO	HED	2-hydroxyethyl disulfide
CCCCCC[P@@](O)(=O)OCC	HEE	n-hexylphosphonate ethyl ester
CC1=C(Sc2ccccc2)N(COCCO)C(=O)NC1=O	HEF	1-(2-hydroxyethyloxymethyl)-6-phenyl thiothymine
Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N@@+]3[Mg]56n2c1C=C7C(=C(C)C(=[N@@+]57)C=C8[N@@]6C(=C4)C(=C8C=C)C)C=C)CCC(O)=O	HEG	protoporphyrin ix containing mg
C[C@H]1O[C@H](C[C@H]([C@@H]1O)[NH+](C)C)c2cc([C@H]3C[C@@](C)([C@H](O)[C@H](C)O3)[NH+](C)C)c(O)c4C(=O)c5c6OC(=CC(=O)c6c(C)cc5C(=O)c24)[C@]7(C)O[C@H]7[C@@H]8O[C@H]8C	HEH	hedamycin
CCc1nc(N)nc(N)c1OCCCOc2ccccc2N3CCC(CC3)C(O)=O	HEI	1-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)piperidine-4-carboxylic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]3O	HEJ	9-{5-o-[(s)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-d-arabinofuranosyl}-9h-purin-6-amine
CC(=O)NCC(=O)N[C@@H](Cn1cc(nn1)c2cc(cc(c2)c3cn(C[C@H](N)C(=O)NCC(=O)NCC(N)=O)nn3)C(O)=O)C=O	HEK	3-[1-[(2~{s})-2-(2-acetamidoethanoylamino)-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]-5-[1-[(2~{s})-2-azanyl-3-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]benzoic acid
CC1(C)S[C@@H]2[C@H](NC(=O)CCCC[C@H](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O	HEL	(2s,5r,6r)-6-{[(6r)-6-(glycylamino)-7-oxido-7-oxoheptanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C	HEM	protoporphyrin ix containing fe
Cc1ncc(CO[P](O)(O)=O)c(CN=C(\C=C\C[P](O)(O)=O)C(O)=O)c1O	HEN	2-[(3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl)-imino]-5-phosphono-pent-3-enoic acid
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H](O)C1=C(C)C2=[N@@+]3C1=Cc4n5c(C=C6C(=C(CCC(O)=O)C7=[N@@+]6[Fe@]35[N@]8C(=C2)C(=C(CCC(O)=O)C8=C7)C)C)c(C=C)c4C	HEO	heme o
CCCC[C@H](NC(=O)CCC(O)=O)[P@](O)(=O)Oc1ccccc1	HEP	phenyl[1-(n-succinylamino)pentyl]phosphonate
CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C(=O)CCC2(C)C)C(C)(C)C[C@@H](O)C1	HEQ	3-[18-(4-hydroxy-2,6,6-trimethyl-cyclohex-1-enyl)-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15, 17-nonaenyl]-2,4,4-trimethyl-cyclohex-2-enone
COc1cc(O)c2C(=O)C(=C(Oc2c1)c3cc(O)c(O)c(O)c3)O	HER	7-methoxy-3,5-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Zn]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C	HES	zinc substituted heme c
C[P](C)(=O)c1ccc(Nc2nc(nc3n(CCc4cccc(O)c4)cnc23)C5CCCC5)cc1	HET	3-[2-(2-cyclopentyl-6-{[4-(dimethylphosphoryl)phenyl]amino}-9h-purin-9-yl)ethyl]phenol
OCCN1C(=O)C=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C1=O	HEU	3-(2-hydroxyethyl)-2'-deoxyuridine-5'-monophosphate
CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N@]5C(=CC6=NC(=Cc4c(C=C)c3C=C)C(=C6C=C)C=C)C(=C(CCC(O)=O)C5=C2)C	HEV	5,8-dimethyl-1,2,3,4-tetravinylporphine-6,7-dipropionic acid ferrous complex
Nc1cc(Br)ccn1	HEW	4-bromanylpyridin-2-amine
CCCCCC	HEX	hexane
Cc1ncc(CO[P](O)(O)=O)c(CN\C(=C\CC[P](O)(O)=O)C(O)=O)c1O	HEY	(2e)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-5-phosphonopent-2-enoic acid
OCCCCCCO	HEZ	hexane-1,6-diol
COc1cc(O)c2C(=O)[C@@H](O)[C@@H](Oc2c1)c3cc(O)c(O)c(O)c3	HF0	(2s,3s)-3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one
Oc1ccc(F)cc1SCC\C=C\[P](O)(O)=O	HF1	4-(2-hydroxy-4-fluorophenylthio)-butylphosphonic acid
O[C@H](Cc1ccccc1)C(O)=O	HF2	(2r)-2-hydroxy-3-phenylpropanoic acid
O[Hf]12(O)O[P@@]3(=O)O[Hf]4(O)(O)(O1)O[Hf](O)(O)(O)(O3)(O2)O4	HF3	smallest hf-oxo-phosphate cluster hf3
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]2O	HF4	4-amino-1-{5-o-[(s)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-d-arabinofuranosyl}pyrimidin-2(1h)-one
O[Hf]123O[Hf](O)(O)(O)(O)O[Hf]4(O)(O)(O1)O[Hf]5(O)(O)(O2)O[Hf](O)(O)(O)(O3)(O4)O5	HF5	hf oxo cluster hf5
COC(=O)/C=C/c1ccc(O)cc1	HF6	methyl (e)-3-(4-hydroxyphenyl)prop-2-enoate
Cc1nc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2n1	HF7	2'-deoxy-2-methyladenosine 5'-(tetrahydrogen triphosphate)
OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O	HF8	[(1~{s},2~{r},3~{s},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate
COC(=O)c1ccc(O)cc1O	HF9	methyl 2,4-bis(oxidanyl)benzoate
O[C@@H](Cc1ccccc1)C(O)=O	HFA	alpha-hydroxy-beta-phenyl-propionic acid
Fc1c(F)c(F)c(F)c(F)c1F	HFB	hexafluorobenzene
Oc1cc2OC(=O)C=Cc2cc1O	HFC	6,7-bis(oxidanyl)chromen-2-one
Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]3O	HFD	2-fluoro-9-{5-o-[(r)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-d-arabinofuranosyl}-9h-purin-6-a mine
N[S](=O)(=O)c1ccc(CCNC(=S)N2C[C@@H]3N(CCc4ccccc34)C(=O)C2)cc1	HFF	4-oxo-n-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2h-pyrazino[2,1-a]isoquinoline-2-carbothioamide
O[C@H]1CCCN[C@@H]1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O	HFG	7-bromo-6-chloro-3-{3-[(2r,3s)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3h)-one
CC(C)C[C@H](NC(=O)c1ccc(cc1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[C@H](F)[C@H]5OC[C@H](O)[C@@H]45	HFH	~{n}-[(2~{s})-1-[(3~{r},3~{a}~{r},6~{s},6~{a}~{s})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
Cc1nccc2c1[nH]c3cc(O)ccc23	HFI	1-methyl-9~{h}-pyrido[3,4-b]indol-7-ol
CCOc1ccc(CN2CCN(C/C=C/c3ccc(OC)cc3)C[C@@H]2CCO)cc1	HFJ	2-{(2s)-1-[(4-ethoxyphenyl)methyl]-4-[(2e)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-2-yl}ethan-1-ol
O=C1CCCC2=C1C3(CCCCC3)N=C(N2)Nc4oc5ccccc5n4	HFK	2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one
COc1cc(\C=C\C(O)O)cc(O)c1O	HFL	5-(3,3-dihydroxypropeny)-3-methoxy-benzene-1,2-diol
CC1=C2C=C3N4C(=C(C)\C3=C\O)C=C5N6C(=Cc7n8c(C=C([C@@H]1C=C)N2[Fe@]468)c(C)c7CCC(O)=O)C(=C5C)CCC(O)=O	HFM	2-formyl-protoporphryn ix
Cc1nn(CC(F)(F)CO)c(c2ccc(F)cc2)c1c3ccc4OCC(=O)Nc4c3	HFN	6-[1-(2,2-difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1h-pyrazol-4-yl]-2h-1,4-benzoxazin-3(4h)-one
CC(=O)c1ccc(O)c(O)c1	HFO	1-[3,4-bis(oxidanyl)phenyl]ethanone
CC(C)CCC[C@@H](C)CCC[C@@H](C)C[C@@H](O)[P](O)(O)=O	HFP	alpha-hydroxyfarnesylphosphonic acid
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c4ccc(O)cc4O	HFQ	2,4-dihydroxyphenacyl coenzyme a
N[C@@H](CC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4cccc(Br)c4	HFR	[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl n-[(3s)-3-azanyl-3-(3-bromophenyl)propanoyl]sulfamate
Oc1nccc2c1cccc2[S](=O)(=O)N3CCCNCC3	HFS	1-(1-hydroxy-5-isoquinolinesulfonyl)homopiperazine
CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O	HFT	hydroxyflutamide
Cc1cc2n3C(=CNC(=O)c13)CN(C(=O)c4cccc5ccccc45)c6ccc(C[S](C)(=O)=O)cc26	HFU	5-(1-naphthoyl)-11-methyl-8-((methylsulfonyl)methyl)-4,5-dihydro-2,3a1,5-triazadibenzo[cd,h]azulen-1(2h)-one
N[C@@H](CCCC(=O)N[C@@H](CS)C(=O)N[C@@H](C(C(F)(F)F)C(F)(F)F)C(O)=O)C(O)=O	HFV	delta-(l-alpha-aminoadipoyl)-l-cysteinyl-l-3,3,3,3',3',3'-hexafluorovaline
C[S@](=O)c1sc(Cl)c2CCCC(=O)c12	HFX	1-chloranyl-3-methylsulfinyl-6,7-dihydro-5h-2-benzothiophen-4-one
Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc4ccccc4Cl)nc12	HFY	8-{[(2-chlorophenyl)methyl]amino}adenosine
N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1C(F)(F)F	HFZ	6-(trifluoromethyl)-3,4-dihydro-2h-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
[Hg++]	HG	mercury (ii) ion
CC(C)c1ccc(cc1[S](C)(=O)=O)C(=O)N=C(N)N	HG0	n-[bis(azanyl)methylidene]-3-methylsulfonyl-4-propan-2-yl-benzamide
OCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCC1CCCCC1	HG1	1-[(4-cyclohexylbutanoyl)(2-hydroxyethyl)amino]-1-deoxy-d-glucitol
Br[Hg]Br	HG2	dibromomercury
OC(O)[C@H](O)CO[P](O)(O)=O	HG3	[(2~{r})-2,3,3-tris(oxidanyl)propyl] dihydrogen phosphate
CCn1nc(C)cc1C(=O)Nc2nc3cc(ccc3n2CCCCn4c(NC(=O)c5cc(C)nn5CC)nc6cc(ccc46)C(N)=O)C(N)=O	HG4	1,1'-(butane-1,4-diyl)bis{2-[(1-ethyl-3-methyl-1h-pyrazole-5-carbonyl)amino]-1h-benzimidazole-5-carboxamide}
CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[C@@H](CC)N(Cc4ccccc4)c3n2)C5CCN(C)CC5	HG5	(7~{r})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{h}-pteridin-6-one
OC(=O)c1cc(Cl)c2C(=O)c3ccccc3C(=O)c2c1	HG6	4-chloranyl-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid
CN(C)CCCNC(=O)[C@@H](N)c1cccc(O)c1	HG7	(2s)-2-azanyl-n-[3-(dimethylamino)propyl]-2-(3-hydroxyphenyl)ethanamide
CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[C@@H](CC)N(Cc4scc(C)c4)c3n2)C5CCN(C)CC5	HG8	(7~{r})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{h}-pteridin-6-one
CCCCCCCCC(=O)N(CCO)C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	HG9	1-deoxy-1-[(2-hydroxyethyl)(nonanoyl)amino]hexitol
N[C@@H](CCC(=O)NO)C(O)=O	HGA	glutamine hydroxamate
O[Hg]c1ccc(cc1)C(O)=O	HGB	4-(hydroxymercury)benzoic acid
C[Hg+]	HGC	methyl mercury ion
N[C@@H](CCC(=O)N[C@@H](CS[Hg]SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O	HGD	mercury bis(l-gamma-glutamyl-3-sulfido-l-alanylglycine)
CCOC(=O)C1CCN(CC1)c2cnccn2	HGE	ethyl 1-pyrazin-2-ylpiperidine-4-carboxylate
COCCOc1cncc(c1)c2cc3c4[nH]c5CCNC(=O)c5c4ccc3cn2	HGF	2-[5-(2-methoxyethoxy)pyridin-3-yl]-8,9,10,11-tetrahydro-7h-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin-7-one
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CC(O)=O	HGG	(3r,5s,9r,21s)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,21-tetrahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide
Nc1nc2[nH]cnc2c(Oc3cccc(CC(O)=O)c3)n1	HGH	2-[3-[(2-azanyl-9~{h}-purin-6-yl)oxy]phenyl]ethanoic acid
I[Hg]I	HGI	mercury (ii) iodide
CCn1nc(C)cc1C(=O)Nc2nc3cc(ccc3n2C[C@H](O)c4ccccc4)C(N)=O	HGJ	2-[(1-ethyl-3-methyl-1h-pyrazole-5-carbonyl)amino]-1-[(2r)-2-hydroxy-2-phenylethyl]-1h-benzimidazole-5-carboxamide
OC(=O)Cc1ccc(OC2=CC=NC(=O)C2)cc1	HGK	2-[4-[(2-oxidanylidene-3~{h}-pyridin-4-yl)oxy]phenyl]ethanoic acid
N[C@@H](CCn1cnc2C(=O)NC(=Nc12)N)C(O)=O	HGL	(2s)-2-amino-4-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)butanoic acid
CN[C@@H](C(O)=O)c1ccc(O)cc1	HGM	(2r)-2-(4-hydroxyphenyl)-2-(methylamino)ethanoic acid
[Hg].[Hg]	HGN	mercuriomercury
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	HGP	(1-hexadecanoyl-2-tetradecanoyl-glycerol-3-yl) phosphonyl choline
BrC1=CC(=O)NC=C1	HGQ	4-bromanyl-1~{h}-pyridin-2-one
CC(=O)[C@H]1O[C@@H](OC2=CCC(=CC2=O)/C=C(C)/C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)[C@@H](O)[C@@H]1O	HGR	hygromycin a
N[C@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(O)=O)C(O)=O	HGS	d-gamma-glutamyl-l-cysteinyl-beta-alanine
N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1NCCO[Sn](O)(O)O	HGT	(2-((2r,3s,4r,5s,6s)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-ylamino)ethoxy)stannanetriol
NC(=N)NO	HGU	n-hydroxyguanidine
C[C@@H]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc23	HGV	2'-deoxy-5'-o-[(r)-hydroxy({(r)-hydroxy[(1s)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]adenosine
Ic1cncnc1	HGW	5-iodanylpyrimidine
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C	HGX	1-heptadecanoyl-2-tridecanoyl-3-glycerol-phosphonyl choline
N[C@@H](O)C(O)=O	HGY	(2s)-amino(hydroxy)ethanoic acid
COc1cc2C(=CC(=O)Nc2c(OC)c1OC)C	HGZ	6,7,8-trimethoxy-4-methylquinolin-2(1h)-one
COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)O[P](O)(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C	HH0	methyl n-[(2s)-2-({(s)-hydroxy[(1r)-3-methyl-1-{[n-(3-methylbutanoyl)-l-valyl-l-valyl]amino}butyl]phosphoryl}oxy)-3-phenylpropanoyl]-l-alanyl-l-alaninate
NC(=O)C[C@H]1C[C@@H](C2=CN[C@](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CCOC4)(Cc5ccccc5)C2=O)c6ccccc16	HH1	(3s)-tetrahydrofuran-3-yl (1r)-3-{(2r)-4-[(1s,3s)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1h-inden-1-yl]-2-benzyl-3-oxo-2,3-dihydro-1h-pyrrol-2-yl}-1-benzyl-2-hydroxypropylcarbamate
NC1=Nc2ncc(CO[P@@](O)(=O)O[P](O)(O)=O)nc2C(=O)N1	HH2	6-hydroxymethylpterin-diphosphate
O[C@H](NC(=O)c1ccccc1)C(O)=O	HH3	(2s)-hydroxy[(phenylcarbonyl)amino]ethanoic acid
CC(C)(C)c1ccc(cc1)C(=O)CCC(O)=O	HH4	4-(4-tert-butylphenyl)-4-oxobutanoic acid
Nc1nc(I)c2[nH]cnc2n1	HH5	6-iodanyl-7~{h}-purin-2-amine
Oc1ccc(cc1)c2n[nH]c3cc(O)ccc23	HH6	3-(4-hydroxyphenyl)-1h-indazol-6-ol
Clc1ccc(OCCCNc2[nH]ccn2)c(Cl)c1	HH7	n-[3-(2,4-dichlorophenoxy)propyl]-1h-imidazol-2-amine
Brc1ccnc2ncccc12	HH8	4-bromanyl-1,8-naphthyridine
OC(=O)c1cc(Cl)c2Oc3ccccc3C(=O)c2c1	HH9	4-chloranyl-9-oxidanylidene-xanthene-2-carboxylic acid
N[C@@H]1[C@@H](O)C=CC=C1C(O)=O	HHA	(2s,3s)-trans-2,3-dihydro-3-hydroxyanthranilic acid
OC(=O)Cc1cccc(Nc2ccncn2)c1	HHB	2-[3-(pyrimidin-4-ylamino)phenyl]ethanoic acid
N[C@H](CNC(=O)c1ccnc(c1)C2=N[C@@H](CS2)C(O)=O)C(N)=O	HHC	~{n}-[(2~{r})-2,3-bis(azanyl)-3-oxidanylidene-propyl]-2-[(4~{r})-4-methanoyl-4,5-dihydro-1,3-thiazol-2-yl]pyridine-4-carboxamide
O[C@@H](CCCC(O)=O)CC(O)=O	HHD	(3s)-3-hydroxyheptanedioic acid
CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)C(=O)NC3[C@@H]4CC5C[C@H]3CC(O)(C5)C4	HHE	(2r,4s,5s)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-n-[(1r,2s,3s,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide
Oc1ccc2C(=O)C(=C(Oc2c1)c3ccccc3)O	HHF	3,7-dihydroxy-2-phenyl-4h-chromen-4-one
CCCCCC(=O)OC[C@H](O)CO[P](O)(O)=O	HHG	(2r)-2-hydroxy-3-(phosphonooxy)propyl hexanoate
O[C@H](C(O)=O)c1ccc(O)cc1	HHH	(2s)-hydroxy(4-hydroxyphenyl)ethanoic acid
OC(=O)C(=N)Cc1[nH]cnc1	HHI	(2z)-3-(1h-imidazol-5-yl)-2-iminopropanoic acid
NC1=NC(=O)c2ncn([C@@H]3O[C@H](COC(=O)NCCc4c[nH]c5ccccc45)[C@@H](O)[C@H]3O)c2N1	HHJ	5'-o-{[2-(1h-indol-3-yl)ethyl]carbamoyl}guanosine
NCCCCCC[C@H](N)C(O)=O	HHK	(2s)-2,8-diaminooctanoic acid
COc1cc(OC)c(Cl)c(COc2cnc(Nc3c(C)cccc3NC(=O)C(F)=C)nc2)c1Cl	HHL	n-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3-methyl-phenyl]-2-fluoranyl-prop-2-enamide
Clc1cc(Cl)cc(CNC(=O)c2cccc(Cn3ccnc3)c2)c1	HHM	n-[(3,5-dichlorophenyl)methyl]-3-[(1h-imidazol-1-yl)methyl]benzamide
Brc1cncnc1	HHN	5-bromanylpyrimidine
OCCCCCCCCNCO	HHO	1-(hydroxymethyleneamino)-8-hydroxy-octane
NC1=NC2=C(N=C(CO)CN2)C(=O)N1	HHP	6-hydroxymethyl-7,8-dihydropterin
IC1=CC=NC(=O)C1	HHQ	4-iodanyl-3~{h}-pyridin-2-one
NC1=Nc2ncc(CO)nc2C(=O)N1	HHR	6-hydroxymethylpterin
NC1=Nc2ncc(nc2C(=O)N1)C(O)=O	HHS	6-carboxypterin
COc1cc(Br)ccc1CC(O)=O	HHT	2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid
O[C@@H]1[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]1NC=O)N2C=CC(=O)NC2=O	HHU	[(2r,3s,4r,5r)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-formamido-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
NC(=O)c1cn[nH]c1NCc2cccnc2	HHV	5-[(pyridin-3-ylmethyl)amino]-1h-pyrazole-4-carboxamide
OC(=O)\C=C\c1cccc(c1)C(=O)Nc2ccc(Cl)cc2	HHW	(~{e})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid
CN(C=O)[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O	HHX	[(2r,3s,4r,5r)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-[methanoyl(methyl)amino]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
OC(=O)CCc1oc(nn1)c2ccccc2	HHY	3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid
Nc1ncnc2n(cc(C#CCNC(=O)COCCO)c12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3	HHZ	[[(2~{r},3~{s},5~{r})-5-[4-azanyl-5-[3-[2-(2-hydroxyethyloxy)ethanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3ncnc4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7	HI0	(r)-n-(7-(4-((4'-chlorobiphenyl-2-yl)methyl)piperazin-1-yl)quinazolin-4-yl)-4-(4-(dimethylamino)-1-(phenylthio)butan-2-ylamino)-3-nitrobenzenesulfonamide
COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)Cc4ccc(Br)cc4)C(C)(C)C	HI1	methyl [(1s)-1-({2-[(4r)-4-benzyl-4-hydroxy-5-{[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]amino}-5-oxopentyl]-2-(4-bromobenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate 
Cc1cc2c(cc1F)n(Cc3cc(F)ccc3F)c(C(=O)N[S](=O)(=O)C4CC4)c2C5=CC=CNC5=O	HI3	n-(cyclopropylsulfonyl)-1-(2,5-difluorobenzyl)-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1h-indole-2-carboxamide
CCc1ccc2n(Cc3cc(ccc3F)[N+]([O-])=O)c(C(O)=O)c(C4=CC=CNC4=O)c2c1	HI4	5-ethyl-1-(2-fluoro-5-nitrobenzyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1h-indole-2-carboxylic acid
CCCC(=O)OC[C@H](CO[P](O)(O)(O)O)OC(=O)CCC	HI5	2-(butyryloxy)-1-{[(tetrahydroxyphosphoranyl)oxy]methyl}ethyl butyrate
NC(=O)c1cc[n+](COC[n+]2ccccc2\C=N\O)cc1	HI6	4-(aminocarbonyl)-1-[({2-[(e)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]pyridinium
C[C@@H](N1C(=O)Nc2ccc(cc12)C3=NC(=O)[C@@](C)(N3)c4ccccc4)C(C)(C)C	HI8	(6m)-1-[(2r)-3,3-dimethylbutan-2-yl]-6-[(5s)-5-methyl-4-oxo-5-phenyl-4,5-dihydro-1h-imidazol-2-yl]-1,3-dihydro-2h-benzimidazol-2-one
CCc1nc(N)nc(N)c1OCCCOc2ncccc2/C=C/CO	HI9	(2e)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}pyridin-3-yl)prop-2-en-1-ol
N[C@@H](Cc1[nH]cnc1)C(N)=O	HIA	l-histidine amide
COc1c(O)c(I)c(C)c(C(O)=O)c1OC	HIB	4-hydroxy-5-iodo-2,3-dimethoxy-6-methylbenzoic acid
Cn1cnc(C[C@H](N)C(O)=O)c1	HIC	4-methyl-histidine
OC(=O)Cc1c[nH]c2ccc(O)cc12	HID	(5-hydroxy-1h-indol-3-yl)acetic acid
CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(N)=O)c(N[C@H]4CC[C@@H](O)CC4)c3	HIE	4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1h-indazol-1-yl]-2-[(cis-4-hydroxycyclohexyl)amino]benzamide
CCc1c(C)c2C=C3N=C(C=C4[N@@]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(O)=O)C)C(=O)[C@@]6(C)CC)C(=C3C)CCC(O)=O	HIF	fe(iii)-(4-mesoporphyrinone)
CCc1nc2c(C)cc(C)nc2n1[C@H]3CCc4cc(ccc34)c5ccccc5c6[nH]nnn6	HIG	2-ethyl-5,7-dimethyl-3-{(1s)-5-[2-(1h-tetrazol-5-yl)phenyl]-2,3-dihydro-1h-inden-1-yl}-3h-imidazo[4,5-b]pyridine
CCOC(=O)c1cc2cc(ccc2n1CCC3CCNCC3)c4ccncc4	HIH	ethyl 1-(2-piperidin-4-ylethyl)-5-pyridin-4-yl-indole-2-carboxylate
C[C@@H](Cc1csc(N)n1)C=O	HII	2-methyl-3-(2-aminothiazolo)propanal
Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccccc3	HIJ	3-(2-{3-[(2,4-diamino-6-phenylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
CCc1nc(N)nc(N)c1OCCCOc2ncccc2CCCO	HIK	3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}pyridin-3-yl)propan-1-ol
N[S](=O)(=O)c1ccc(CCNC(=O)N2C[C@@H]3N(CCc4ccccc34)C(=O)C2)cc1	HIL	4-oxo-n-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2h-pyrazino[2,1-a]isoquinoline-2-carboxamide
C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCCl	HIN	(2s) n-acetyl-l-alanyl-alphal-phenylalanyl-chloroethylketone
CC(C)N(O)C(=O)C(O)=O	HIO	n-hydroxy-n-isopropyloxamic acid
N[C@@H](Cc1c[nH+]cn1[P](O)(O)=O)C(O)=O	HIP	nd1-phosphonohistidine
N[C@@H](Cc1cn(cn1)C(O)(CO)CO)C(O)=O	HIQ	1-[1,2-dihydroxy-1-(hydroxymethyl)ethyl]-l-histidine
CC1=C(CCC(O)=O)C2=Cc3n4[Ir](C=O)[N@]5C(=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=C)C)C(=C(C=C)C5=CC1=N2)C	HIR	methyliridium(iii) mesoporphyrin
N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O	HIS	histidine
[NH-][C@@H](Cc1c[nH]c[nH+]1)C([O-])=O	HIS_LEO2	l-histidine c-terminal deprotonated fragment
[NH-][C@@H](Cc1c[nH]c[nH+]1)C(O)=O	HIS_LEO2H	l-histidine c-terminal protonated fragment
[NH-][C@@H](Cc1c[nH]cn1)C(O)=O	HIS_LEO2H_DHD1	l-histidine-c-terminal protonated fragment/with side chain deprotonated nd1
[NH-][C@@H](Cc1c[n-]c[nH+]1)C(O)=O	HIS_LEO2H_DHE2	l-histidine-c-terminal protonated fragment/with side chain deprotonated ne2
[NH-][C@@H](Cc1c[nH]cn1)C([O-])=O	HIS_LEO2_DHD1	l-histidine-c-terminal deprotonated fragment/with side chain deprotonated nd1
[NH-][C@@H](Cc1c[n-]c[nH+]1)C([O-])=O	HIS_LEO2_DHE2	l-histidine-c-terminal deprotonated fragment/with side chain deprotonated ne2
N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O	HIS_LFOH	l-histidine free neutral
N[C@@H](Cc1c[nH]cn1)C(O)=O	HIS_LFOH_DHD1	l-histidine-free neutral/with side chain deprotonated nd1
N[C@@H](Cc1c[n-]c[nH+]1)C(O)=O	HIS_LFOH_DHE2	l-histidine-free neutral/with side chain deprotonated ne2
[NH3+][C@@H](Cc1c[nH]c[nH+]1)C([O-])=O	HIS_LFZW	l-histidine free zwitterion
[NH3+][C@@H](Cc1c[nH]cn1)C([O-])=O	HIS_LFZW_DHD1	l-histidine-free zwitterion/with side chain deprotonated nd1
[NH3+][C@@H](Cc1c[n-]c[nH+]1)C([O-])=O	HIS_LFZW_DHE2	l-histidine-free zwitterion/with side chain deprotonated ne2
[NH-][C@@H](Cc1c[nH]c[nH+]1)[C-]=O	HIS_LL	l-histidine-linking embedded fragment
[NH-][C@@H](Cc1c[nH]cn1)[C-]=O	HIS_LL_DHD1	l-histidine-linking embedded fragment/with side chain deprotonated nd1
[NH-][C@@H](Cc1c[n-]c[nH+]1)[C-]=O	HIS_LL_DHE2	l-histidine-linking embedded fragment/with side chain deprotonated ne2
[NH3+][C@@H](Cc1c[nH]c[nH+]1)[C-]=O	HIS_LSN3	l-histidine n-terminal protonated fragment
[NH3+][C@@H](Cc1c[nH]cn1)[C-]=O	HIS_LSN3_DHD1	l-histidine-n-terminal protonated fragment/with side chain deprotonated nd1
[NH3+][C@@H](Cc1c[n-]c[nH+]1)[C-]=O	HIS_LSN3_DHE2	l-histidine-n-terminal protonated fragment/with side chain deprotonated ne2
CC(C)[C@H](O)C(=O)[C@H](C)C(O)=O	HIT	2-(alpha-hydroxyisovaleryl) propionic acid
C[C@H](CO)C(O)=O	HIU	(2r)-3-hydroxy-2-methylpropanoic acid
C[C@@H](O)[C@H]([C@H]1C[C@H](SCCNC=N)C(=N1)C(O)=O)C(O)=O	HIW	(2r,4s)-2-[(1s,2r)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2h-pyrrole-5-ca rboxylic acid
N[C@@H](Cc1[nH]nnc1)C(O)=O	HIX	3-(1h-1,2,3-triazol-5-yl)-l-alanine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCNC(=O)Nc4ccccc4)[C@@H](O)[C@H]3O	HIY	5'-s-[2-(phenylcarbamamido)ethyl]-5'-thioadenosine
N[C@H](COCc1ccccc1)c2csc(NC(=O)Nc3ccc(F)c(Cl)c3)n2	HIZ	1-{4-[(1s)-1-amino-2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-(3-chloro-4-fluorophenyl)urea
Cc1[nH]nc(NC(=O)c2cn(c3ncnc(N)c23)C4(C)CC4)c1	HJ0	4-azanyl-7-(1-methylcyclopropyl)-~{n}-(5-methyl-1~{h}-pyrazol-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
NCCC(=O)NCCc1ccc(O)c(O)c1	HJ1	n-[2-(3,4-dihydroxyphenyl)ethyl]-beta-alaninamide
CC1=C(N[C@H](SC1)[C@H](NC(=O)CCCC[C@H](N)C(O)=O)C(O)=O)C(O)=O	HJ2	(2r)-2-[(r)-{[(6s)-6-amino-6-carboxyhexanoyl]amino}(carboxy)methyl]-5-methyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)CCCC[C@H](N)C(O)=O)C=O	HJ3	(2r,4s)-2-[(1r)-1-{[(6s)-6-amino-6-carboxyhexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CN(C)c1ccc(cc1)[C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]4CCC5=CC(=O)CCC5=C24	HJ4	(8s,11r,13s,14s,17s)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3h-cyclopenta[a]phenanthren-3-one (non-preferred name)
[NH3+][C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](CC#C)C(=O)N[C@@H](Cc2ccccc2)C([NH3+])=O	HJ5	[(1~{r})-1-[[(2~{s})-2-[[(2~{s})-1-azaniumyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pent-4-ynyl]-oxidanyl-phosphoryl]-3-phenyl-propyl]azanium
CNC(=O)c1ccc2n(CC3CN(C3)[S](=O)(=O)c4cccc(c4)[S](O)(=O)=O)c(nc2c1)c5oc(Cn6nc(C)c(c6C)[N+]([O-])=O)cc5	HJ6	3-[3-[[2-[5-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]furan-2-yl]-5-(methylcarbamoyl)benzimidazol-1-yl]methyl]azetidin-1-yl]sulfonylbenzenesulfonic acid
OC(=O)CC(=C/C(=O)C(O)=O)/C(O)=O	HJ7	(2z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid
CCn1nnc(O)c1C[C@H](N)C(O)=O	HJ8	(2~{s})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
COc1cc(B(O)O)c(C=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C	HJ9	[4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1h-pyrrolo[2,3-b]pyridin-3-yl]-2-methanoyl-5-methoxy-phenyl]boronic acid
NC[C@H](NC(=O)OCCCCC1CCCCC1)C(S)=O	HJA	(2s)-3-amino-2-{[(4-cyclohexylbutoxy)carbonyl]amino}propanethioic s-acid
OC(=O)CCc1cccc2CO[B-](O)(O)c12	HJB	3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-5-yl]propanoic acid
NCCC(=O)NCCc1[nH]cnc1	HJD	n-[2-(1h-imidazol-5-yl)ethyl]-beta-alaninamide
COc1cc(ccn1)c2cnn3cc(OC)c(nc23)[C@H]4COC(C)(C)C4	HJF	5-[(3s)-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxypyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CC(C)(O)c1cccn2c1nnc2C3(CC3)c4ccc(Cl)cc4	HJG	2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol
Cn1nc(O)c(C[C@H](N)C(O)=O)n1	HJH	(2~{s})-2-azanyl-3-(2-methyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C@@H](C(F)F)C(O)=O	HJI	(2r)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid
CC(C)=CCCC(/C)=C/COc1c2ccoc2cc3OC(=O)C=Cc13	HJJ	4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7h-furo[3,2-g][1]benzopyran-7-one
Nc1nc2[nH]cnc2c(n1)c3cccc(CC(O)=O)c3	HJK	2-[3-(2-azanyl-9~{h}-purin-6-yl)phenyl]ethanoic acid
NC1=NC(=O)C(=C(NC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)N1)N	HJL	[(2~{r},3~{s},4~{s})-5-[[2,5-bis(azanyl)-6-oxidanylidene-1~{h}-pyrimidin-4-yl]amino]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[N@@](CCc4c3[nH]c5ccc(OC)cc45)C2	HJM	(5beta)-12-methoxyibogamine
CC(C)=CCC\C(C)=C/CN1c2cc(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C1C(=O)NC(=O)N3	HJN	[(2~{r},3~{s},4~{s})-5-[5-[(2~{z})-3,7-dimethylocta-2,6-dienyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{h}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2NC(C)=O	HJO	n-[(1r,2r,3r,4s,5s)-4-[(2r,3r,6s)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[(2r,3r,4r)-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]ethanamide
CC1=CC(=O)C(=C(O1)C(O)=O)O	HJP	3-hydroxy-6-methyl-4-oxo-4h-pyran-2-carboxylic acid
CN1CCN(C)[C@H](CCN2CC[C@@H](C2)c3ccc(F)cc3)C1	HJQ	(2~{r})-2-[2-[(3~{r})-3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-dimethyl-piperazine
CN[C@H]1C[C@H](OC[C@]1(C)O)O[C@H]2[C@H](O)[C@@H](O[C@@H]3CCC[C@@H](CN)O3)[C@H](N)C[C@H]2N[S](=O)(=O)C(F)(F)F	HJR	n-[(1r,2r,3r,4s,5r)-4-[(2r,6s)-6-(aminomethyl)oxan-2-yl]oxy-5-azanyl-2-[(2r,4s,5r}-5-methyl-4-(methylamino)-5-oxidanyl-oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide
N[C@@H](CC[S](O)(=O)=O)C(O)=O	HJT	(2~{s})-2-azanyl-4-sulfo-butanoic acid
CN[C@H](CCC(N)=O)C(O)=O	HJV	n~2~-methyl-d-glutamine
CCOC(=O)[C@H](C)N(C(=O)c1sccc1)c2c(C)cccc2Cl	HJW	ethyl (2~{s})-2-[(2-chloranyl-6-methyl-phenyl)-thiophen-2-ylcarbonyl-amino]propanoate
CCCCCCCCCCCCCCOc1cccc(O)c1C(O)=O	HJX	2-hydroxy-6-(tetradecyloxy)benzoic acid
CN[C@H](Cc1ccc(I)cc1)C(O)=O	HJY	4-iodo-n-methyl-d-phenylalanine
C[C@H]1CC[C@@H](CC1)c2ccccc2c3cc(sc3C(O)=O)c4ccccc4	HJZ	3-[2-(trans-4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid
COc1cc(ccc1[N+]([O-])=O)c2ccc3C(=O)Nc4cccc(OCCN5CCOCC5)c4Nc3c2	HK0	3-(3-methoxy-4-nitrophenyl)-6-[2-(morpholin-4-yl)ethoxy]-5,10-dihydro-11h-dibenzo[b,e][1,4]diazepin-11-one
COc1cc2Cc3c([nH]nc3c2cc1OC)c4ccc(O)cc4	HK1	4-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)phenol
O[C@@H]1[C@@H](O)[C@@H]([O-])[C@H](O)[C@H](Cn2cc(CCCOc3ccc(cc3)c4ccccc4)nn2)[C@H]1O	HK2	(1~{s},3~{s},4~{r},6~{r})-2,3,4,6-tetrakis(oxidanyl)-5-[[4-[3-(4-phenylphenoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexan-1-olate
COC1=CC2=CC3=C(N=NC3=C2C=C1OC)c4ccc(cc4)c5ccc(O)cc5	HK3	4'-(6,7-dimethoxyindeno[1,2-c]pyrazol-3-yl)biphenyl-4-ol
COc1cc(ccc1O)C#Cc2[nH]nc3c2Cc4cc(OC)c(OC)cc34	HK4	4-[(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethynyl]-2-methoxyphenol
COc1cc2c(Cc3c([nH]nc23)c4ccc(cc4)C#N)cc1Cn5ccnc5	HK5	4-[6-(1h-imidazol-1-ylmethyl)-7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]benzonitrile
Clc1ccc2Nc3ccccc3C(=O)Nc2c1	HK6	8-chloro-5,10-dihydro-11h-dibenzo[b,e][1,4]diazepin-11-one
NC(=O)c1ccccc1c2ccc3C(=O)Nc4ccccc4Nc3c2	HK7	2-(11-oxo-10,11-dihydro-5h-dibenzo[b,e][1,4]diazepin-3-yl)benzamide
OC(=O)Cc1ccc2Nc3cc(Cl)ccc3C(=O)Nc2c1	HK8	(3-chloro-11-oxo-10,11-dihydro-5h-dibenzo[b,e][1,4]diazepin-8-yl)acetic acid
COc1cc(ccc1C(O)=O)c2ccc3C(=O)Nc4ccccc4Nc3c2	HK9	2-methoxy-4-(11-oxo-10,11-dihydro-5h-dibenzo[b,e][1,4]diazepin-3-yl)benzoic acid
COc1cc(ccc1Oc2ccccc2)C(O)=O	HKA	3-methoxy-4-phenoxybenzoic acid
CN(C)c1ccc(cc1)[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O	HKB	~{n}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-(dimethylamino)benzenesulfonamide
COc1cc2Cc3c([nH]nc3c4ccc(cc4)c5[nH]nnn5)c2cc1OC	HKC	6,7-dimethoxy-3-[4-(1h-tetrazol-5-yl)phenyl]-1,4-dihydroindeno[1,2-c]pyrazole
CC1=C(C=C(O)C(=O)C(=C1)O)C(O)=O	HKD	4,6-dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
CC(C)OC(=O)[C@H](C)N(C(=O)c1occc1)c2c(Cl)cccc2Cl	HKE	propan-2-yl (2~{s})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate
CC(=O)N1CCC(CC1)c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc5cccnc5C)n2	HKG	1-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl]pyridin-2-yl}amino)-1,2,4-thiadiazol-3-yl]piperidin-1-yl}ethan-1-one
CC(C)C[C@H](NC(=O)c1ccc(cc1)c2sccc2)C(=O)N3C[C@H](F)[C@H]4OC[C@H](O)[C@@H]34	HKH	~{n}-[(2~{s})-1-[(3~{r},3~{a}~{r},6~{s},6~{a}~{s})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-thiophen-2-yl-benzamide
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C	HKI	n-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide
C[C@H](Nc1ccc2c(n1)n(cc2[S](=O)(=O)C3COC3)c4cc(C)[nH]n4)c5ccc(F)cn5	HKJ	n-[(1s)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1h-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1h-pyrrolo[2,3-b]pyridin-6-amine
C[S](=O)(=O)Nc1cc(cnc1Cl)C2=CCOCC2	HKK	~{n}-[2-chloranyl-5-(3,6-dihydro-2~{h}-pyran-4-yl)pyridin-3-yl]methanesulfonamide
CCC1=C(C)C2=Cc3n4[Fe][N@@]5C(=CC1=N2)C(=C6C(=O)CC(=C56)C7=NC(=Cc4c(C)c3C=C)[C@@H](C)[C@@H]7CCC(=O)OC)C	HKL	fe(iii) pyropheophorbide-a methyl ester
Cc1csc(Nc2ncccc2Oc3ccccc3C#N)n1	HKM	2-({2-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-yl}oxy)benzonitrile
COc1ncc(cc1N[S](=O)(=O)c2cn(Cc3ccccc3)c(C)n2)C4=CCOCC4	HKN	~{n}-[5-(3,6-dihydro-2~{h}-pyran-4-yl)-2-methoxy-pyridin-3-yl]-2-methyl-1-(phenylmethyl)imidazole-4-sulfonamide
CN[C@H]1[C@H](O)[C@H](O[C@H]2C[C@@]12O)O[C@@H]3[C@@H](C[C@@H](N)[C@H](O[C@H]4O[C@H](CN)CC[C@H]4N)[C@H]3O)N[S](=O)(=O)c5cccnc5	HKO	n-[(1r,2r,3r,4s,5r)-4-[(2r,3r,6s)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[[(3s,4s,5s,6r)-5-(methylamino)-4,6-bis(oxidanyl)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3-oxidanyl-cyclohexyl]pyridine-3-sulfonamide
CN1C(=O)[C@@H](CC2CCCC2)N(C3CCCC3)c4nc(Nc5cc(Cl)c(O)c(Cl)c5)ncc14	HKP	(7r)-8-cyclopentyl-7-(cyclopentylmethyl)-2-[(3,5-dichloro-4-hydroxyphenyl)amino]-5-methyl-7,8-dihydropteridin-6(5h)-one
Clc1ncc(cc1N[S](=O)(=O)c2ccccc2)c3ccccc3	HKQ	~{n}-(2-chloranyl-5-phenyl-pyridin-3-yl)benzenesulfonamide
CCCn1ccnc1C(O)=O	HKR	1-propylimidazole-2-carboxylic acid
N[C@H](CSc1cc(C[C@H](N)C(O)=O)cc(O)c1O)C(O)=O	HKS	3-{[(2s)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-l-tyrosine
CNCc1cn(c(c1)c2ccccc2F)[S](=O)(=O)c3cccnc3	HKT	1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{n}-methyl-methanamine
CC(C)n1ccnc1C(O)=O	HKU	1-propan-2-ylimidazole-2-carboxylic acid
OC(=O)CCC(=O)C=O	HKV	4,5-dioxopentanoic acid
CN1c2ccccc2C(C)(C)/C1=C\C=C\C=C\C3=[N+](CCCCCC(=O)NCc4cn(C[C@H]5[C@@H](O)C[C@H](O)[C@@H](O)[C@@H]5O)nn4)c6ccccc6C3(C)C	HKW	6-[3,3-dimethyl-2-[(1~{e},3~{e},5~{e})-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{n}-[[1-[[(1~{s},2~{r},3~{r},4~{s},6~{s})-2,3,4,6-tetrakis(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]hexanamide
CN(C1=C(N)N(Cc2cccc(Br)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3	HKX	n-[6-amino-1-(3-bromobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-n-methylbenzenesulfonamide
OC(=O)c1ccc2CNCCc2c1	HKY	1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
Cc1n(c(nc1Cc2ccccc2)c3occc3)c4c(Cl)cccc4Cl	HKZ	1-[2,6-bis(chloranyl)phenyl]-2-(furan-2-yl)-5-methyl-4-(phenylmethyl)imidazole
CCCCCCCCCC(=O)N[C@H]1CCOC1=O	HL0	n-[(3s)-2-oxotetrahydrofuran-3-yl]decanamide
COc1cc2ccc3O[C@@H]([C@@H](N)Cc3c2cc1OC)c4cc(F)c(F)cc4F	HL1	(2~{s},3~{r})-8,9-dimethoxy-3-[2,4,5-tris(fluoranyl)phenyl]-2,3-dihydro-1~{h}-benzo[f]chromen-2-amine
CC(C)[C@@H](O)[C@H](N)C(O)=O	HL2	(2s,3r)-2-amino-3-hydroxy-4-methylpentanoic acid
CC[C@@H](C)n1ccnc1C(O)=O	HL3	1-[(2~{r})-butan-2-yl]imidazole-2-carboxylic acid
CCCC(=O)N[C@H]1CCOC1=O	HL4	n-[(3s)-2-oxotetrahydrofuran-3-yl]butanamide
C[C@@H](CO)C[C@H](N)C(O)=O	HL5	(2s,4r)-5-hydroxyleucine
CCCCCC(=O)N[C@H]1CCOC1=O	HL6	n-[(3s)-2-oxotetrahydrofuran-3-yl]hexanamide
CNC(=O)O[C@H]1CCC[C@@H]1[C@@]2(CN(C)Cc3ccccc23)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)[S](=O)(=O)c7ccncc7	HL7	(1s,2r)-2-[(4s)-2-methyl-4-{1-[(1-{4-[(pyridin-4-yl)sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-yl]cyclopentyl methylcarbamate
Cc1n(c(nc1C(F)(F)F)c2oc(Cl)cc2)c3c(Cl)ccc(N4CC(C4)C(O)=O)c3Cl	HL8	1-[2,4-bis(chloranyl)-3-[2-(5-chloranylfuran-2-yl)-5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]azetidine-3-carboxylic acid
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC3CCN(CC3)c4ccncc4	HL9	5-[(3~{a}~{s},4~{s},6~{a}~{r})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{n}-(1-pyridin-4-ylpiperidin-4-yl)pentanamide
C[C@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O	HLA	4,6-o-[(1r)-1-carboxyethylidene]-d-galactopyranose
CN1c2ccccc2C(C)(C)C1=CC=CC=CC3=[N+](CCCCC(=O)NCCCCCCCCN[C@@H]4C[C@@H](O)[C@H](O)[C@@H](O)[C@H]4O)c5ccccc5C3(C)C	HLB	5-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{n}-[8-[[(1~{r},2~{s},3~{s},4~{s},5~{r})-2,3,4,5-tetrakis(oxidanyl)cyclohexyl]amino]octyl]pentanamide
Clc1ccc(OCCCC(=O)N[C@H]2CCOC2=O)cc1	HLC	4-(4-chlorophenoxy)-n-[(3s)-2-oxotetrahydrofuran-3-yl]butanamide
OC(=O)C1=CC(=O)C=C(O1)C(O)=O	HLD	4-oxo-4h-pyran-2,6-dicarboxylic acid
CC(C)C[C@@H](C=O)[C@H](O)C(=O)NO	HLE	3-formyl-2-hydroxy-5-methyl-hexanoic acid hydroxyamide
OC(=O)c1nccn1CCC=C	HLF	1-but-3-enylimidazole-2-carboxylic acid
CC(=O)NCCCNCCCCN	HLG	n-{3-[(4-aminobutyl)amino]propyl}acetamide
CCCCCCCC1=CC(=O)c2ccccc2N1	HLH	2-heptyl-1~{h}-quinolin-4-one
CNC1=Nc2nc(n(CCOc3ccc(Cl)cc3)c2C(=O)N1)c4ccc(cc4)[P](O)(O)=O	HLI	(4-{7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-6,7-dihydro-1h-purin-8-yl}phenyl)phosphonic acid
CN1C=CN(Cc2cc(cc(c2)c3ccc(F)nc3C)C(=O)NCc4ccc(Cl)c(Cl)c4)C1=N	HLJ	n-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2e)-2-imino-3-methyl-2,3-dihydro-1h-imidazol-1-yl]methyl}benzamide
Nc1cc(NCc2ccc(F)cc2)cc(n1)C(F)(F)F	HLK	~{n}4-[(4-fluorophenyl)methyl]-6-(trifluoromethyl)pyridine-2,4-diamine
OC(=O)c1nccn1CCn2ccnn2	HLL	1-[2-(1,2,3-triazol-1-yl)ethyl]imidazole-2-carboxylic acid
C[C@H](NC(=O)c1cccc(CNC2=NCCN2)c1)c3cccc(Cl)c3	HLM	n-[(1s)-1-(3-chlorophenyl)ethyl]-3-{[(4,5-dihydro-1h-imidazol-2-yl)amino]methyl}benzamide
CCCCCC[P](O)(=O)Oc1ccc2ccccc2c1	HLN	hexyl(naphthalen-2-yloxy)phosphinic acid
NC(=O)c1cc[n+](COC[n+]2ccc(\C=N\O)cc2\C=N\O)cc1	HLO	1-[({2,4-bis[(e)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]-4-carbamoylpyridinium
OC(=O)c1oc(Cn2ccnc2)cc1	HLP	5-[(1h-imidazol-1-yl)methyl]furan-2-carboxylic acid
Nc1cc(NCCCc2ccc(F)cc2)cc(n1)C(F)(F)F	HLQ	~{n}4-[3-(4-fluorophenyl)propyl]-6-(trifluoromethyl)pyridine-2,4-diamine
Nc1noc2ccccc12	HLR	1,2-benzoxazol-3-amine
COc1cc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)cc(OC)c1	HLS	3-{[(4,5-dihydro-1h-imidazol-2-yl)amino]methyl}-n-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide
FC(F)(F)[C@H](Cl)Br	HLT	2-bromo-2-chloro-1,1,1-trifluoroethane
CC(C)[C@H](O)[C@H](N)C(O)=O	HLU	beta-hydroxyleucine
NCCOc1ccc2oc3ccccc3c2c1	HLV	2-[(dibenzo[b,d]furan-2-yl)oxy]ethan-1-amine
Clc1cccc(CCCNCCc2ccnc(n2)n3ccnc3)c1	HLW	3-(3-chlorophenyl)-n-{2-[2-(1h-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine
CC(C)CC[C@H](N)C(O)=O	HLX	5-methyl-l-norleucine
C[C@](O)(CC(O)=O)CC(=O)NCCCC[C@H](N)C(O)=O	HLY	(3~{r})-5-[[(5~{s})-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]amino]-3-methyl-3-oxidanyl-5-oxidanylidene-pentanoic acid
NNc1nncc2ccccc12	HLZ	1-hydrazinophthalazine
OC(=O)c1nccn1C2CCC2	HM0	1-cyclobutylimidazole-2-carboxylic acid
Cc1nc(nc(NCCc2ccccc2)c1Cl)c3ccccn3	HM2	5-chloro-6-methyl-n-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
OCc1cc(Cl)ccn1	HM3	(4-chloropyridin-2-yl)methanol
CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc2sccn2	HM4	tert-butyl {2-[(1,3-thiazol-2-ylamino)carbonyl]pyridin-3-yl}carbamate
CC(C)(C)C(=O)Nc1cccnc1C(=O)Nc2sccn2	HM5	3-[(2,2-dimethylpropanoyl)amino]-n-1,3-thiazol-2-ylpyridine-2-carboxamide
OCc1cn(nn1)c2cc(nc(c2)C(O)=O)C(O)=O	HM6	4-(4-(hydroxymethyl)-1h-1,2,3-triazol-1-yl)pyridine-2,6-dicarboxylic acid
CSCCC1=N\C(=C(O)/S)C(=O)N=C1O	HM7	3-methylthioethane-pyrazinedione
C[C@@H](O[S](O)(=O)=O)[C@H](N)c1oc(O)c(n1)C(O)=S	HM8	2-[(1s,2r)-1-amino-2-(sulfooxy)propyl]-5-hydroxy-1,3-oxazole-4-carbothioic o-acid
NC(=N)NCCCc1nc(C(S)=O)c(O)nc1O	HM9	6-(3-carbamimidamidopropyl)-3,5-dihydroxypyrazine-2-carbothioic s-acid
C[C@H](N)C(=O)NO	HMA	hydroxyaminoalanine
CO[C@H](O)CCC(O)=O	HMB	(4s)-4-hydroxy-4-methoxybutanoic acid
OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	HMC	5-hydroxymethyl-chonduritol
NC1=NC(=O)C(=N1)[C@H]2CCNC(=O)C3=NC(=C[C@@H]23)Br	HMD	4-(5-amino-4-oxo-4h-pyrazol-3-yl)-2-bromo-4,5,6,7-tetrahydro-3ah-pyrrolo[2,3-c]azepin-8-one
CCc1c(C)c2n3c1C=CC4=[N+]5C(=C6N7C(=CC=C8C(=C(C)C2=[N+]8[Fe@]357)CC)C(=C6CCC(O)=O)C)C(=C4C)CCC(O)=O	HME	porphycene containing fe
N[C@H](CCc1ccccc1)C(O)=O	HMF	2-amino-4-phenyl-butyric acid
C[C@](O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P]([O-])([O-])=O)n2cnc3c(N)ncnc23	HMG	3-hydroxy-3-methylglutaryl-coenzyme a
Cc1ncc(CO)c(N)n1	HMH	4-amino-5-hydroxymethyl-2-methylpyrimidine
CC(C)C[C@@H](C(O)=O)C(=O)NO	HMI	2-hydroxycarbamoyl-4-methyl-pentanoic acid
CN(C)CCOc1ccc2oc3ccccc3c2c1	HMJ	2-[(dibenzo[b,d]furan-2-yl)oxy]-n,n-dimethylethan-1-amine
Oc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@@]3(O)COc2c1	HMK	(6ar,12ar)-6h-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromene-3,6a(12ah)-diol
OC(=O)c1nccn1Cc2ccc(cc2)C(F)(F)F	HML	1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid
CN1C(=O)N2CC=C[C@@H](CO)N2C1=O	HMM	5-hydroxymethyl-2-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CC(=O)N[C@H]([C@@H](O)C[C@@H](O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO	HMN	2,4,6,7,8,9-hexahydroxy-5-methylcarboxamido nonanoic acid
COc1ccc2C(=O)C(=COc2c1)c3ccc(O)cc3	HMO	4'-hydroxy-7-methoxyisoflavone
CC(C)C[C@@H](C(O)=O)C(=O)NO	HMP	1-hydroxyamine-2-isobutylmalonic acid
OO[C@]1(O)C=CC(=O)C=C1CC(O)=O	HMQ	2-[(6r)-6-(dioxidanyl)-6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl]ethanoic acid
N[C@@H](CCCNC(N)=N)CC(O)=O	HMR	beta-homoarginine
OCC(=O)[C@@H](O)[C@@H](O)CO[P](O)(O)=O	HMS	5-o-phosphono-l-ribulose
COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN5CCC[C@]25C=C1OC	HMT	(3beta)-o~3~-[(2r)-2,6-dihydroxy-2-(2-methoxy-2-oxoethyl)-6-methylheptanoyl]cephalotaxine
OCC1=CNC(=O)NC1=O	HMU	5-hydroxymethyl uracil
CN(C)CCOc1ccc2[nH]c3ccccc3c2c1	HMV	2-[(9h-carbazol-3-yl)oxy]-n,n-dimethylethan-1-amine
Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CC[C@@H](O)C4)C(=O)Nc5cccc(c5)C(F)(F)F	HMW	3-[[4-imidazol-1-yl-6-[(3~{r})-3-oxidanylpyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{n}-[3-(trifluoromethyl)phenyl]benzamide
NC(N)=NC(=O)c1nc(Cl)c(nc1N)N2CCCCCC2	HMX	3-azanyl-5-(azepan-1-yl)-n-[bis(azanyl)methylidene]-6-chloranyl-pyrazine-2-carboxamide
COc1cc(O)c2C(=O)O[C@@H](C)C\C=C/C(=O)[C@@H](O)[C@@H](O)C[C@H]3O[C@@H]3c2c1	HMY	(1ar,8s,13s,14s,15ar)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6h-oxireno[k][2]benzoxacyclotetradecine-6,12(1ah)-dione
COc1ccc(C(=O)CCC(O)=O)c(O)c1	HMZ	4-(2-hydroxy-4-methoxyphenyl)-4-oxobutanoic acid
CCCCC[C@@H]1O[C@@H](O)C[C@@H]1NC2=Nc3n(cnc3C(=O)N2)[C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4	HN0	2'-deoxy-n-[(2s,3s,5r)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]guanosine 5'-(dihydrogen phosphate)
CCCCC[C@H](O)[C@@H]1C[C@@H](O)N2C(=O)c3ncn([C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4)c3NC2=N1	HN1	(6s,8r)-3-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-8-hydroxy-6-[(1s)-1-hydroxyhexyl]-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3h)-one
O[C@@H]1CC[C@H](CC(=O)c2ccccc2)N3C[C@@H](O)[C@@H](O)[C@@H]13	HN2	1-phenyl-2-[(1s,2r,5r,8r,8ar)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone
Cc1ccc(cc1)C(=O)C[C@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23	HN3	1-(4-methylphenyl)-2-[(1s,2r,5r,8r,8ar)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone
CC(C)(C)c1ccc(cc1)C(=O)C[C@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23	HN4	1-(4-tert-butylphenyl)-2-[(1s,2r,5r,8r,8ar)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone
CC(C)(C)c1ccc(CC[C@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23)cc1	HN5	(1s,2r,5s,8r,8ar)-5-[2-(4-tert-butylphenyl)ethyl]octahydroindolizine-1,2,8-triol
CC(C)(C)c1ccc(CC[C@@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23)cc1	HN6	(1s,2r,5r,8r,8ar)-5-[2-(4-tert-butylphenyl)ethyl]octahydroindolizine-1,2,8-triol
CC(C)(C)c1ccc(cc1)C(=O)C[C@@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23	HN7	1-(4-tert-butylphenyl)-2-[(1s,2r,5s,8r,8ar)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone
CO[C@H]1C[C@@H]2[N@@]3C[C@H](O)[C@@]2(C=C1)c4cc5OCOc5cc4C3	HN8	haemanthamine
Oc1ccc(Cn2ccnc2C(O)=O)cc1	HN9	1-[(4-hydroxyphenyl)methyl]imidazole-2-carboxylic acid
Oc1cccc2C(=O)c3c(ccc(O)c3C(=O)c12)[N+]([O-])=O	HNA	1,8-di-hydroxy-4-nitro-anthraquinone
CCCCC[C@@H]1CC[C@@H](O)O1	HNB	(2s,5r)-5-pentyltetrahydrofuran-2-ol
CCCCC[C@@H](O)[C@H](CC=O)SC[C@H](N)C(O)=O	HNC	s-[(1s,2r)-2-hydroxy-1-(2-oxoethyl)heptyl]-l-cysteine
CCCCC[C@H](O)CCCO	HND	(4s)-nonane-1,4-diol
CCCCC[C@@H](O)/C=C/C=O	HNE	(2e,4r)-4-hydroxynon-2-enal
Oc1ccc2c(Cc3cc(ccc23)[N+]([O-])=O)c1	HNF	7-nitro-9h-fluoren-2-ol
NCc1c[nH]c2NC(=NC(=O)c12)N	HNG	2-amino-5-(aminomethyl)-1,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-one
CN1CCC=C1c2ccc(O)nc2	HNH	5-(1-methyl-4,5-dihydro-1h-pyrrol-2-yl)pyridin-2-ol
CC1=C(CCC(O)=O)C2=Cc3n4[Ni][N@]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C)C=C)C	HNI	protoporphyrin ix containing ni(ii)
O=[S]1(=O)N=C(Nc2ccccc2N3CCCC3)c4ccccc14	HNJ	3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1h-1lambda~6~,2-benzothiazole-1,1-dione
CN1CCC[C@@H]1c2ccc(O)nc2	HNK	5-[(2r)-1-methylpyrrolidin-2-yl]pyridin-2-ol
CN1CCC[C@H]1c2ccc(O)nc2	HNL	5-[(2s)-1-methylpyrrolidin-2-yl]pyridin-2-ol
CNCCCC(=O)c1ccc(O)nc1	HNM	1-(6-hydroxypyridin-3-yl)-4-(methylamino)butan-1-one
CCc1c(C)c2n3c1C=CC4=[N@+]5C(=C6[N@]7C(=CC=C8C(=C(C)C2=[N@+]8[Mn@@]357)CC)C(=C6CCC(O)=O)C)C(=C4C)CCC(O)=O	HNN	porphycene containing mn
CC(C)(C)Nc1cnc2cc(Cl)c(Cl)cc2n1	HNO	n-tert-butyl-6,7-bis(chloranyl)quinoxalin-2-amine
O[C@H]1[C@@H](O)[C@]2(NC(=O)NC2=O)O[C@@H]1CO[P](O)(O)=O	HNP	hydantocidin-5'-monophosphate
Oc1ccc(c2cccnc12)[N+]([O-])=O	HNQ	5-nitroquinolin-8-ol
CCCCN1C(=O)NC(=O)C(=C1N)N(C)[S](=O)(=O)c2ccccc2	HNR	n-(6-amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-n-methyl-benzenesulfonamide
Cc1ccccc1C2=CC(=O)C(=C(N2)C(O)=O)O	HNS	3-hydroxy-6-(2-methylphenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid
OC[C@H]1Cc2ccc(cc2CN1)[N+]([O-])=O	HNT	[(3r)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CC(=O)N[C@@H](CCC(N)=O)C(=O)NCC=C	HNU	(2~{s})-2-acetamido-~{n}-prop-2-enyl-pentanediamide
COc1ccc(cc1)C#CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O	HNV	3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-d-mannopyranoside
OCC#Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	HNW	4-(3-hydroxyprop-1-yn-1-yl)phenyl alpha-d-mannopyranoside
N[C@]1(CCc2ccc(OCc3cccc4ccccc34)cc2C1)C(O)=O	HNX	(2~{s})-2-azanyl-7-(naphthalen-1-ylmethoxy)-3,4-dihydro-1~{h}-naphthalene-2-carboxylic acid
CCc1ccccc1C2=CC(=O)C(=C(N2)C(O)=O)O	HNY	6-(2-ethylphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CCNCC4)C(=O)Nc5cccc(c5)C(F)(F)F	HNZ	3-[(4-imidazol-1-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{n}-[3-(trifluoromethyl)phenyl]benzamide
[Ho]	HO	holmium atom
N[C@]1(CCc2ccc(OCc3ccccc3c4ccccc4)cc2C1)C(O)=O	HO0	(2~{s})-2-azanyl-7-[(2-phenylphenyl)methoxy]-3,4-dihydro-1~{h}-naphthalene-2-carboxylic acid
OC(=O)C1=C(O)C(=O)C=C(N1)c2cccc(c2)c3[nH]nnn3	HO1	3-hydroxy-4-oxo-6-[3-(1h-tetrazol-5-yl)phenyl]-1,4-dihydropyridine-2-carboxylic acid
CCCCC[C@H](O)/C=C/C=C/CCCCCCCC(O)=O	HO2	(9e,11e,13s)-13-hydroxyoctadeca-9,11-dienoic acid
[Ho+3]	HO3	holmium (iii) atom
Nc1ncnc2n(cc(C#C)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	HO4	5-ethynyl-7-(beta-d-ribofuranosyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CC[C@H](O)C4)C(=O)Nc5cccc(c5)C(F)(F)F	HO5	3-[[4-imidazol-1-yl-6-[(3~{s})-3-oxidanylpyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{n}-[3-(trifluoromethyl)phenyl]benzamide
Cc1ccc(Sc2snnc2C(O)=O)cc1	HO6	5-[(4-methylphenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylic acid
Brc1ccc(cc1)[C@H]2CN3CCSC3=N2	HO7	(6s)-6-(4-bromophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CCOCC4)C(=O)Nc5cccc(c5)C(F)(F)F	HO8	3-[(4-imidazol-1-yl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{n}-[3-(trifluoromethyl)phenyl]benzamide
N[C@]1(CCc2ccc(OCc3ccccc3c4oc5ccccc5n4)cc2C1)C(O)=O	HO9	(2~{s})-2-azanyl-7-[[2-(1,3-benzoxazol-2-yl)phenyl]methoxy]-3,4-dihydro-1~{h}-naphthalene-2-carboxylic acid
NO	HOA	hydroxyamine
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)NCCCO[C@H]5C[C@H](O)[C@@H](CO[P](O)(O)=O)O5	HOB	(3alpha,8alpha,14beta,17alpha)-cholest-5-en-3-yl {3-[(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)oxy]propyl}carbamate
CCCCCC[C@H](O)C(O)=O	HOC	(2s)-2-hydroxyoctanoic acid
C[NH+]1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c6ccc(O)cc6	HOE	2'-(4-hydroxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-benzimidazole
COC(=O)c1ccc(COC(=O)N[C@H]2C=CCC[C@@H]2C(=O)N(C)C)cc1	HOF	methyl 4-[[(1s,6s)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamoyloxymethyl]benzoate
OC(=O)c1cccc(c1)C2=CC(=O)C(=C(N2)C(O)=O)O	HOG	6-(3-carboxyphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
O	HOH	water
COc1ccc(cc1COc2ccc(NC(C)=O)cc2)[C@H]3Nc4cccc(O)c4C(=O)N3Cc5ccccc5	HOI	~{n}-[4-[[2-methoxy-5-[(2~{s})-5-oxidanyl-4-oxidanylidene-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]ethanamide
COc1ccc2[C@@H](N(CCc2n1)C(C)=O)C(=O)Nc3ccc(OCc4ccccc4OC)cc3	HOJ	(5r)-6-acetyl-2-methoxy-n-{4-[(2-methoxyphenyl)methoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-5-carboxamide
Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CCC[C@H](O)C4)C(=O)Nc5cccc(c5)C(F)(F)F	HOK	3-[[4-imidazol-1-yl-6-[(3~{s})-3-oxidanylpiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{n}-[3-(trifluoromethyl)phenyl]benzamide
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)NCCCO[C@@H]5C[C@H](O)[C@@H](CO[P](O)(O)=O)O5	HOL	alpha-cholest-5-en-3-yl 3-[(2-deoxy-5-o-phosphono-alpha-d-glycero-pentofuranosyl)oxy]propylcarbamate
CC1=C(CCO)C(=O)Oc2cc(O)ccc12	HOM	7-hydroxy-4-methyl-3-(2-hydroxy-ethyl)coumarin
N[C@@H](CC1=NC(=O)NC1=O)C(O)=O	HOO	(2~{s})-2-azanyl-3-[2,5-bis(oxidanylidene)imidazol-4-yl]propanoic acid
O[C@H]1C[C@H](CC[C@@H]1c2ccc(cc2)C(=O)NCCCC(O)=O)c3ccccc3	HOP	(1s,2s,5s)2-(4-glutaridylbenzyl)-5-phenyl-1-cyclohexanol
CC(C)(O)[C@@H]([C@@H]1N[C@@H](C(O)=O)C(C)(C)S1)C(O)=O	HOQ	(1r)-2-(1-carboxy-2-hydroxy-2-methyl-propyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid
N[C@@H]1CCCN(C1)[C@@H]2Cc3ccccc3[C@H]2Oc4ccc(cc4Cl)C#N	HOR	4-[[(1r,2r)-2-[(3r)-3-azanylpiperidin-1-yl]-2,3-dihydro-1h-inden-1-yl]oxy]-3-chloranyl-benzenecarbonitrile
CCC(/C)=C(/NC(=O)[C@@H]1C=CCN1C(=O)[C@H]2NC(=O)[C@@H](NC(=O)[C@@H](NC)[C@@H](O)c3cc(Cl)c(O)c(O[C@]2(C)CC)c3)C(C)=C)C(=O)N\C(=C\C(O)=O)C(O)=O	HOS	phomopsin a
Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CCC(O)CC4)C(=O)Nc5cccc(c5)C(F)(F)F	HOT	3-[[4-imidazol-1-yl-6-(4-oxidanylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methyl-~{n}-[3-(trifluoromethyl)phenyl]benzamide
Cc1c(cccc1c2oc(Nc3cccc(CNCCO)c3)nn2)c4ccccc4	HOU	2-[[3-[[5-(2-methyl-3-phenyl-phenyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]methylamino]ethanol
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)c3cc(C)on3)C(C)C)c4ccccc4	HOV	ethyl (4r)-4-[[(2s,3r)-1-[(2s)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]butanoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]-5-[(3s)-2-oxidanylidenepyrrolidin-3-yl]pentanoate
Nc1ccon1	HOW	1,2-oxazol-3-amine
N[C@@H](Cc1ccc(N)cc1)C(O)=O	HOX	4-amino-l-phenylalanine
NC[C@@H](N)CCC(O)=O	HOZ	(4s)-4,5-diaminopentanoic acid
N[C@@H](Cc1ccccc1)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(O)=O	HP0	(3s,4as,8as)-2-[(2r,3s)-3-amino-2-hydroxy-4-phenylbutyl]decahydroisoquinoline-3-carboxylic acid
CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3n(C)cc(NC(=O)c4nccn4C)c3O)cn2C)cn1C	HP1	~{n}-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxidanylidene-propyl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-4-oxidanyl-pyrrol-3-yl]-1-methyl-imidazole-2-carboxamide
CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2n(C)cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)c2O)cn1C	HP2	hydroxypyrrole-imidazole-pyrrole polyamide
C[C@@H](O)CO	HP3	2,3-propandiol
[O-][PH2]=O	HP4	phosphinate
CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N@@]5C(=CC6=NC(=Cc4c(c3C)C(=C)OO)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C	HP5	peroxidized heme form 2
CCCCCCC	HP6	heptane
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(O)=O	HP7	(2s,3s,4r,5r,6r)-5-acetamido-6-[[[(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4-dihydroxy-oxane-2-carboxylic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4cccc(O)c4O)[C@@H](O)[C@H]3O	HP8	5'-o-{[(2,3-dihydroxyphenyl)carbonyl]sulfamoyl}adenosine
N[C@@H](Cc1ccc2Oc3ccc(F)cc3C(=O)c2c1)C(O)=O	HP9	(2s)-2-azanyl-3-(7-fluoranyl-9-oxidanylidene-xanthen-2-yl)propanoic acid
O=C1NC=Nc2nc[nH]c12	HPA	hypoxanthine
C[C@@H](O)[C@@H](N)Cc1ccccc1	HPB	2-hydroxy-3-amino-4-phenyl butane
CC(=O)[C@@H](N)Cc1ccccc1	HPC	3-amino-4-phenyl-butan-2-one
OCC[C@H](O)[C@H](O)CO[P](O)(O)=O	HPD	1-hydroxy-pentane-3,4-diol-5-phosphate
N[C@@H](CCc1ccccc1)C(O)=O	HPE	homophenylalanine
O[C@H](CO[P](O)(O)=O)[C@@H](O)Nc1ccccc1O	HPF	1-[(2-hydroxylphenyl)amino]3-glycerolphosphate
OCCCO	HPG	hydroxypropyloxy group
N[C@@H](Cc1ccccc1)C(O)O	HPH	(2s)-2-amino-3-phenylpropane-1,1-diol
NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)N[C@@H](CCc2ccccc2)C(O)=O	HPI	n-(1-carboxy-3-phenylpropyl)phenylalanyl-alpha-asparagine
COCCCn1ccc2cc(cnc12)C3=CC(=CC(=O)N3O)c4ccccc4	HPJ	1-hydroxy-6-[1-(3-methoxypropyl)-1h-pyrrolo[2,3-b]pyridin-5-yl]-4-phenylpyridin-2(1h)-one
[O-]C(=O)C(=O)/C=C/CC(=O)c1ccccc1	HPK	(3e)-2,6-dioxo-6-phenylhex-3-enoate
CCCCCCCNC=O	HPL	heptylformamide
COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OC[C@@H](O)CN5CCCCC5	HPM	n-{5-[(7-{[(2s)-2-hydroxy-3-piperidin-1-ylpropyl]oxy}-6-methoxyquinazolin-4-yl)amino]pyrimidin-2-yl}benzamide
CCCCCCC(N)=O	HPN	heptanamide
CCCCCC(=O)C[P](O)(O)=O	HPO	2-oxoheptylphosphonic acid
OC(=O)CCc1ccc(O)cc1	HPP	hydroxyphenyl propionic acid
CC(=O)[C@@H](N)CCc1ccccc1	HPQ	homophenylalaninylmethane
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2CNc3c(O)ncnc23	HPR	6-hydroxy-7,8-dihydro purine nucleoside
O[P](O)(=O)Oc1ccccc1	HPS	phenyl dihydrogen phosphate
CC1=C(CCCO)NC(=O)NC1=O	HPT	6-hydroxypropylthymine
C[S](=O)(=O)Nc1cccc(c1)C2=CC(=CC(=O)N2O)c3ccccc3	HPU	n-[3-(1-hydroxy-6-oxo-4-phenyl-1,6-dihydropyridin-2-yl)phenyl]methanesulfonamide
OC(=O)C(=O)CO[P](O)(O)=O	HPV	2-oxo-3-(phosphonooxy)propanoic acid
C[S](=O)(=O)Nc1cc(N[S](C)(=O)=O)cc(c1)C2=CC(=CC(=O)N2O)c3ccccc3	HPW	n-[3-(1-hydroxy-6-oxo-4-phenyl-1,6-dihydro-pyridin-2-yl)-5-methanesulfonylamino-phenyl]-methanesulfonamide
OC(=O)C(/O)=C/C=C/C(=O)c1ccccc1	HPX	(2z,4e)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid
O[C@@H]1NC(=O)NC=C1	HPY	4-hydroxy-3,4-dihydro-1h-pyrimidin-2-one
OC(=O)C(\O)=C/C=C/C(=O)c1ccccc1	HPZ	(2e,4e)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid
CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]	HQ	2-heptyl-1,4-dihydroxy-quinolinium
Cc1cnc(n1CCC=C)C(O)=O	HQ0	1-but-3-enyl-5-methyl-imidazole-2-carboxylic acid
OC(=O)c1ccc(O)c2ncc(cc12)N3CCNCC3	HQ2	8-hydroxy-3-(piperazin-1-yl)quinoline-5-carboxylic acid
Cc1cnc(n1Cc2ccccc2)C(O)=O	HQ3	5-methyl-1-(phenylmethyl)imidazole-2-carboxylic acid
CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N	HQ5	 5'-o-(n-(l-leucyl)-sulfamoyl)cytidine
CC(=O)N[C@H]1[C@H](O)CN[C@H](CO)[C@@H](O)[C@@H]1O	HQ6	n-[(3r,4s,5r,6r,7r)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide
COc1ccc2[C@@H](N(CCc2n1)C(=O)CCCC(O)=O)C(=O)Nc3cc(F)c4c(CCC4(C)C)c3	HQ7	5-[(5r)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1h-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5h)-yl]-5-oxopentanoic acid
O[C@@H]1C[C@@H](O)[C@H](O)C(O)[C@H]1O	HQ8	(1~{r},2~{s},4~{s},5~{r})-cyclohexane-1,2,3,4,5-pentol
O[C@H]1C=CC(=O)C=C1CC(O)=O	HQ9	2-(6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl)ethanoic acid
N[C@@H](Cc1cnc2c(O)cccc2c1)C(O)=O	HQA	3-(8-hydroxyquinolin-3-yl)-l-alanine
CNc1ncc2cc3cnccc3c(c2n1)[N+]([O-])=O	HQB	~{n}-methyl-10-nitro-pyrido[3,4-g]quinazolin-2-amine
OC(=O)C[C@H](NC(=O)[C@@H](CCCCNC(=O)c1ccc2cccc(O)c2n1)c3sccc3)C=O	HQC	3-{6-[(8-hydroxy-quinoline-2-carbonyl)-amino]-2-thiophen-2-yl-hexanoylamino}-4-oxo-butyri acid
CC1=C(O)C(=O)c2ccccc2N1	HQD	3-hydroxy-2-methylquinolin-4(1h)-one
Oc1ccc(O)cc1	HQE	benzene-1,4-diol
Nc1sc2cc(Cn3ccnc3C(O)=O)ccc2n1	HQF	1-[(2-azanyl-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H](O[P](O)(O)=O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O	HQG	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-3,4-bis(oxidanyl)-5-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
COC1=C(OC)C(=O)C(=C(C\C=C(/C)C\C=C\C(C)=C\[C@@H](C)[C@@H](O)C(/C)=C/C)N1)C	HQH	piericidin a
CC(=O)Nc1ccc(O)c2ncccc12	HQI	n-(8-hydroxyquinolin-5-yl)acetamide
Clc1cccc(c1)c2c[nH]cn2	HQJ	4-(3-chlorophenyl)-1h-imidazole
CC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2ccc(cc2)C(C)(C)C	HQK	pyridaben
C(CN1CCC(CC1)OC(c2ccccc2)c3ccccc3)Cc4[nH]nnn4	HQL	4-(benzhydryloxy)-1-[3-(1h-tetraazol-5-yl)propyl]piperidine
CC(C)CN(C1CCCCC1)c2ccc(cc2NC(=O)Nc3ccc(C)cc3)[C@H]4C[C@H]4C(O)=O	HQM	(1r,2s)-2-(4-[cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
Oc1ccc(O)c(O)c1	HQN	benzene-1,2,4-triol
CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]	HQO	2-heptyl-4-hydroxy quinoline n-oxide
N#CC1C=CC(C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2	HQP	4-({4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-diene-1-carbonitrile
CC1(C(=O)NC(=O)NC1=O)c2ccc(Oc3ccccc3)cc2	HQQ	5-methyl-5-(4-phenoxy-phenyl)-pyrimidine-2,4,6-trione
Cc1cn(CCC=C)c(n1)C(O)=O	HQR	1-but-3-enyl-4-methyl-imidazole-2-carboxylic acid
N[S](=O)(=O)NCCSc1nonc1/C(Nc2ccc(F)c(Br)c2)=N/O	HQS	n-(3-bromo-4-fluorophenyl)-n'-hydroxy-4-{[2-(sulfamoylamino)ethyl]sulfanyl}-1,2,5-oxadiazole-3-carboximidamide
ON1C=Cc2ccccc2C1=S	HQT	2-hydroxyisoquinoline-1(2h)-thione
OC(=O)c1nc2ccccc2cc1O	HQU	3-hydroxyquinaldic acid
C\C=C\C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)S[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	HQV	(2s,3r,4r,5s,6r)-3-[(2e)-but-2-enoylamino]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2h-thiopyran-2-yl [(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
COC1=C(C)C(=O)C(=C(O1)[C@H]2C/C(CO2)=C/C(C)=C/c3ccc(cc3)[N+]([O-])=O)C	HQW	aureothin
CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC#CBr	HQX	(2~{s},3~{s})-2-acetamido-~{n}-(3-bromanylprop-2-ynyl)-3-methyl-pentanamide
Oc1cccc2cccnc12	HQY	quinolin-8-ol
C[C@@H](N[S](C)(=O)=O)[B-](O)(O)O	HQZ	trihydroxy{(1s)-1-[(methylsulfonyl)amino]ethyl}borate(1-)
Cc1nn2c3ncccc3c(O)nc2c1C#N	HR0	5-hydroxy-2-methylpyrazolo[1,5-a]pyrido[3,2-e]pyrimidine-3-carbonitrile
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c3c4ccccc4N(C(=O)c13)c5ccccc5	HR1	(3r,5r)-7-[1-(4-fluorophenyl)-3-isopropyl-4-oxo-5-phenyl-4,5-dihydro-3h-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c3CCCN(C(=O)c13)c4ccccc4	HR2	(3r,5r)-7-[3-(4-fluorophenyl)-1-isopropyl-8-oxo-7-phenyl-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoic acid
COc1ccc(CNc2cnc(cc2C(O)=O)C(O)=O)cc1	HR3	5-((4-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid
Nc1ncnc2n([C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4[C@H]3O)c(SCc5ccc(F)cc5)nc12	HR4	(2s,4ar,6r,7r,7as)-6-{6-amino-8-[(4-fluorobenzyl)sulfanyl]-9h-purin-9-yl}-2-sulfanyltetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide
Cn1ncc(C(=O)NCC2CCC2)c1C	HR5	~{n}-(cyclobutylmethyl)-1,5-dimethyl-pyrazole-4-carboxamide
Nc1ncnc2n([C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4[C@H]3O)c(SCc5ccccc5)nc12	HR6	(2s,4ar,6r,7r,7as)-6-[6-amino-8-(benzylsulfanyl)-9h-purin-9-yl]-2-sulfanyltetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide
N[C@@H](CCCN=C(N)N)CC(O)=O	HR7	(3s)-3-amino-6-[(diaminomethylidene)amino]hexanoic acid
COc1ccc(Cl)cc1C(=O)NCC(C)C	HR8	5-chloranyl-2-methoxy-~{n}-(2-methylpropyl)benzamide
OC(=O)c1cc(C(O)=O)c(NCCCCc2ccccc2)cn1	HR9	5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid
OC[C@@H]1CC[C@H](CO1)Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23	HRA	1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3,4-trideoxy-d-erythro-hexitol
CCCCC[C@H]1O[C@@H](O)C[C@@H]1n2cnc(C[C@H](NC(C)=O)C(O)=O)c2	HRB	n-acetyl-1-[(2r,3s,5r)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-l-histidine
Cc1cc(O)cc(C)c1N[S](=O)(=O)c2ccccc2	HRC	n-(4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide
CNC1=Nc2cc3nc(NC)[nH]c3cc2C(=O)N1	HRD	2,6-bis(methylamino)-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
COc1nc(ncc1n2nc3C(=O)N([C@@H](c4ccc(cc4)C#N)c3c2C(C)C)C5=CC(=CNC5=O)Cl)N(C)C	HRE	4-[(4~{s})-5-(5-chloranyl-2-oxidanylidene-1~{h}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{h}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile
OC(=O)c1cc(C(O)=O)c(NCc2ccccc2)cn1	HRF	5-(benzylamino)pyridine-2,4-dicarboxylic acid
N[C@@H](CCCCNC(N)=N)C(O)=O	HRG	l-homoarginine
CC(C)c1n[nH]c2C(=O)N([C@@H](c3ccc(Cl)cc3C)c12)c4cccc(Cl)c4F	HRH	(4~{s})-5-(3-chloranyl-2-fluoranyl-phenyl)-4-(4-chloranyl-2-methyl-phenyl)-3-propan-2-yl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CC(C)C[C@@H](Cl)C(O)=O	HRI	alpha-chloroisocaproic acid
Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(O)=O)O)C3=NOC(=O)N3	HRJ	3-hydroxy-6-[2-methyl-4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]1O	HRK	(2~{r},3~{s},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-[(2~{s},3~{r},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol
COc1ccccc1CNc2cnc(cc2C(O)=O)C(O)=O	HRL	5-((2-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid
COc1ccc2c([nH]c3c(C)nccc23)c1	HRM	7-methoxy-1-methyl-9h-beta-carboline
C[C@H](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)Nc5cc(ccc5N6CCC(CC6)N7CCCOC7=O)C(O)=O)c8ccc(Cl)cc8Cl	HRN	3-[[6-chloranyl-3-[3-[(1~{s})-1-(2,4-dichlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-1~{h}-indol-2-yl]carbonylamino]-4-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid
OC(=O)C1=C(Cl)C(=O)NC(=O)N1	HRO	5-chloro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
N[C@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O	HRP	5-hydroxy-l-tryptophan
COc1cccc2c1[nH]cc2C(=O)N[C@H]3CCN(C3)c4ccc(C)cc4	HRQ	7-methoxy-~{n}-[(3~{s})-1-(4-methylphenyl)pyrrolidin-3-yl]-1~{h}-indole-3-carboxamide
OC(=O)c1cc(C(O)=O)c(NCc2ccccc2C3CC3)cn1	HRR	5-((2-cyclopropylbenzyl)amino)pyridine-2,4-dicarboxylic acid
Brc1sc(cc1)[S](=O)(=O)Nc2ccc(cc2)[N](=O)=O	HRS	5-bromo-n-(4-nitrophenyl)thiophene-2-sulfonamide
COc1ncc(c(OC)n1)c2nc3C(=O)N([C@@H](C)c4cccc(Cl)c4)[C@@H](c5ccc(Cl)cc5)c3n2C(C)C	HRT	(4~{s})-4-(4-chlorophenyl)-5-[(1~{s})-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{h}-pyrrolo[3,4-d]imidazol-6-one
[Ru]|1|2|3|4|5|6(|NCCN|1)|C7C|2C|3(C|4C|5C|67C)C(C)C	HRU	(ethane-1,2-diamine-kappa~2~n,n')[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)cyclohexane-1,2,3,4,5,6-hexayl]ruthenium
C[C@@]1(N=C(N)CO[C@H]1C(F)(F)F)c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F	HRV	n-{3-[(2r,3r)-5-amino-3-methyl-2-(trifluoromethyl)-3,6-dihydro-2h-1,4-oxazin-3-yl]-4-fluorophenyl}-3,5-dichloropyridine-2-carboxamide
Cc1cc(C)nc(SCC(=O)N=C2NC=C(Cc3cccc(c3)C(F)(F)F)S2)n1	HRW	2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-n-[(2z)-5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2(3h)-ylidene]acetamide
OC(CCc1cccnc1)([P](O)(O)=O)[P](O)(O)=O	HRX	[1-hydroxy-3-(pyridin-3-yl)propane-1,1-diyl]bis(phosphonic acid)
CN(C)CCN1CCN(CC1)c2nc(NCc3cccc(Cl)c3)c4cc(ccc4n2)C5=CN(C)C(=O)C=C5	HRY	5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1h)-one
O=C1NC=CC=C1	HRZ	1~{h}-pyridin-2-one
Nc1cc(Br)cc2[nH]ncc12	HS0	6-bromanyl-1~{h}-indazol-4-amine
COc1ccc(cc1)[S](=O)(=O)N(C[C@H](O)CO)CC(=O)N=O	HS1	2-[[(2s)-2,3-dihydroxypropyl]-(4-methoxyphenyl)sulfonyl-amino]-n-oxo-ethanamide
COc1ccc(cc1)[S](=O)(=O)N[C@H](CO)C(=O)N=O	HS3	(2r)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-n-oxo-propanamide
ONC(=O)CN[S](=O)(=O)c1ccc(cc1)c2ccccc2	HS4	n-oxidanyl-2-[(4-phenylphenyl)sulfonylamino]ethanamide
OCCN(CC(=O)N=O)[S](=O)(=O)c1ccc(F)cc1	HS5	2-[(4-fluorophenyl)sulfonyl-(2-hydroxyethyl)amino]-n-oxo-ethanamide
Fc1ccc(cc1)[S](=O)(=O)NCC(=O)N=O	HS6	2-[(4-fluorophenyl)sulfonylamino]-n-oxo-ethanamide
O=NC(=O)CN[S](=O)(=O)c1ccccc1	HS7	n-oxo-2-(phenylsulfonylamino)ethanamide
N[C@@H](Cc1cn(c[nH+]1)[S](O)(=O)=O)C(O)=O	HS8	3-(1-sulfo-1h-imidazol-3-ium-4-yl)-l-alanine
CN[C@@H](Cc1c[nH]cn1)C(N)=O	HS9	n-alpha-methyl-l-histidinamide
N[C@H](CO[P](O)(O)=O)Cc1c[nH]cn1	HSA	phosphoric acid mono-[2-amino-3-(3h-imidazol-4-yl)-propyl]ester
CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P]([O-])([O-])=O)n2cnc3c(N)ncnc23	HSC	(s)-3-hydroxydecanoyl-coa
N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	HSD	(1s,2s,3r,6r)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
N[C@@H](CCO)C(O)=O	HSE	l-homoserine
CCCCCCCCCCCCCCCC[S](F)(=O)=O	HSF	1-hexadecylsulfonyl fluoride
CCCCCCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O	HSG	octyl alpha-l-altropyranoside
CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	HSH	octyl beta-d-galactopyranoside
CCCCCC[C@H](CC(O)=O)C(=O)c1ccc(cc1)C#Cc2ccc(Cl)cc2	HSI	(3r)-3-{4-[(4-chlorophenyl)ethynyl]benzoyl}nonanoic acid
CCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	HSJ	octyl beta-l-talopyranoside
N[C@@H](Cc1cncn1O)C(O)=O	HSK	3-hydroxy-l-histidine
N[C@H]1CCOC1=O	HSL	homoserine lactone
NCCc1c[nH]cn1	HSM	histamine
N[C@H](CO)Cc1c[nH]c[nH+]1	HSO	l-histidinol
Oc1ccccc1[S@](=O)CCCC[P](O)(O)=O	HSP	4-(2-hydroxyphenylsulfinyl)-butylphosphonic acid
CC(=O)N[C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	HSQ	2-acetylamino-2-deoxy-alpha-l-idopyranose
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	HSR	2-(acetylamino)-2-deoxy-beta-d-glucopyranose
N[C@@H](Cc1[nH]cnc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	HSS	5'-o-[(l-histidylamino)sulfonyl]adenosine
CCCCCC(CCCCC)Sc1[nH]nnc1C(O)=O	HST	4-carboxy-5-(1-pentyl)hexylsulfanyl-1,2,3-triazole
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O	HSU	beta-d-ribofuranose
N[C@@H](Cc1c[nH]c[nH+]1)C=O	HSV	l-histidinal
N[S](=O)(=O)NO	HSW	n-hydroxysulfamide
O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]1O	HSX	5-o-phosphono-alpha-d-ribofuranose
O[C@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O	HSY	alpha-l-xylopyranose
O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O	HSZ	beta-d-xylopyranose
CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c6ccc(O)cc6	HT	2'-(4-hydroxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-benzimidazole
OC(=O)[C@@H]1NC(=O)O[C@@H]1c2ccc(O)cc2	HT0	(4r,5r)-5-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidine-4-carboxylic acid
CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CCN(C)CC6	HT1	2'-(4-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-benzimidazole
NC(=N)c1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)C(N)=N	HT2	5-amidino-2-[2-(4-amidinophenyl)-5-benzimidazolyl]benzimidazole
CCCC[C@H](O)[C@H](O)CO	HT3	(2r,3s)-heptane-1,2,3-triol
Cc1ccc(O)c(S)c1	HT4	4-methyl-2-sulfanylphenol
CCCCCCCCCC(=O)N[C@H]1CCSC1=O	HT5	(4s)-4-(decanoylamino)-5-hydroxy-3,4-dihydro-2h-thiophenium
CCCCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23	HT6	(3r,4s)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(hexylsulfanyl)methyl]pyrrolidin-3-ol
N[C@H](CC(O)=O)Cc1c[nH]c2ccccc12	HT7	(3s)-3-amino-4-(1h-indol-3-yl)butanoic acid
OC[C@H]1O[C@@]2(N=C(NC2=O)c3ccc4ccccc4c3)[C@H](O)[C@@H](O)[C@@H]1O	HT8	(5~{s},7~{r},8~{s},9~{s},10~{r})-7-(hydroxymethyl)-2-naphthalen-2-yl-8,9,10-tris(oxidanyl)-6-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one
Cc1c(CCC(O)=O)c2[nH]c1cc3nc(cc4nc(cc5[nH]c(c2)c(CCC(O)=O)c5C)c(CCC(O)=O)c4C)c(CCC(O)=O)c3C	HT9	coproporphyrin iii
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)CC(=O)NO	HTA	n-[3-(n'-hydroxycarboxamido)-2-(2-methylpropyl)-propanoyl]-o-tyrosine-n-methylamide
C(CCCNCc1oc2ccccc2c1)CCCNc3c4CCCCc4nc5ccccc35	HTB	n-(1-benzofuran-2-ylmethyl)-n'-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine
OC(=O)c1sccc1[S](=O)(=O)Nc2ccc(cc2O)C(O)=O	HTC	3-{[(4-carboxy-2-hydroxyaniline]sulfonyl}thiophene-2-carboxylic acid
Cc1ncc2CN3[C@@H](Nc2n1)SC(=C3C)CCO[P](O)(=O)O[P](O)(O)=O	HTD	2-[(9ar)-2,7-dimethyl-9a,10-dihydro-5h-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl]ethyl trihydrogen diphosphate
OC[C@H]1O[C@@]2(N=C(NC2=O)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O	HTE	(5~{s},7~{r},8~{s},9~{s},10~{r})-7-(hydroxymethyl)-8,9,10-tris(oxidanyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one
CCCCCCCC(=O)N[C@H]1CCOC1=O	HTF	n-(2-oxotetrahydrofuran-3-yl)octanamide
CCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	HTG	heptyl 1-thio-beta-d-glucopyranoside
CCCC[C@@H](O)[C@@H](O)CO	HTH	(2s,3r)-heptane-1,2,3-triol
N[C@@H](CS[C@@H](O)C[C@H](N)C(O)=O)C(O)=O	HTI	(4s)-4-{[(2s)-2-amino-3-oxopropyl]sulfanyl}-l-homoserine
OC(=O)c1cc(nc2n(Cc3ccncc3)ncc12)c4ccccc4	HTJ	6-phenyl-1-(pyridin-4-ylmethyl)-1h-pyrazolo[3,4-b]pyridine-4-carboxylic acid
C[C@H](O)CC(=O)CC(=O)CC(=O)c1ccccc1	HTK	(7s)-7-hydroxy-1-phenyloctane-1,3,5-trione
CC(=O)c1sc(CCO[P@](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N	HTL	2-acetyl-thiamine diphosphate
CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1OCCCO)C(O)=O	HTM	3-hydroxypropyl 2-acetamido-2,4-dideoxy-alpha-l-threo-hex-4-enopyranosiduronic acid
CNC(=O)[C@H](O)[C@@H](N)C(O)=O	HTN	(3r)-3-hydroxy-n-methyl-d-asparagine
CCCC[C@@H](O)[C@H](O)CO	HTO	heptane-1,2,3-triol
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2cn[nH][n+]12	HTP	4,5,6-trihydroxy-7-hydroxymethyl-4,5,6,7-tetrahydro-1h-[1,2,3]triazolo[1,5-a]pyridin-8-ylium
CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](O)c3ccccc3	HTQ	homotropine
N[C@@H]([C@@H](O)c1c[nH]c2ccccc12)C(O)=O	HTR	beta-hydroxytryptophane
Oc1ccccc1S	HTS	2-mercaptophenol
CCc1[nH]c2nc(Sc3cnc4CC=CN(O)c4c3)nc(N5CC[C@@H](N)C5)c2c1Cl	HTT	7-({4-[(3r)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7h-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1,5-naphthyridin-1(4h)-ol
Oc1ccc(S)cc1	HTU	4-sulfanylphenol
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)OC(=O)c2c[nH]c3cc(Cl)c(cc23)c4ccc(cc4)C5(O)CCC5	HTV	1-o-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1h-indole-3-carbonyl}-beta-d-glucopyranuronic acid
OC[C@H]1O[C@@]2(N=C(NC2=O)c3cccc4ccccc34)[C@H](O)[C@@H](O)[C@@H]1O	HTW	(5~{s},7~{r},8~{s},9~{s},10~{r})-7-(hydroxymethyl)-2-naphthalen-1-yl-8,9,10-tris(oxidanyl)-6-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one
CCCCCC(C)=O	HTX	heptan-2-one
N[C@H]([C@H](O)c1ccc(O)cc1)C(O)=O	HTY	(betar)-beta-hydroxy-d-tyrosine
CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5CO)cnc4c6ccccc6	HTZ	[6-chloranyl-3-[3-[[4-chloranyl-2-(hydroxymethyl)phenyl]methyl]-5-phenyl-imidazol-4-yl]-1~{h}-indol-2-yl]-[(3~{s})-3-[3-(dimethylamino)propyl-methyl-amino]pyrrolidin-1-yl]methanone
Oc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1	HU0	4-[[(6-bromanyl-1~{h}-indazol-4-yl)amino]methyl]phenol
CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](CC4CCC4)C(=O)C(N)=O)C3(C)C	HU1	tert-butyl {(1s)-2-[(1r,2s,5s)-2-({[(1s)-3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]amino}carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]-1-cyclohexyl-2-oxoethyl}carbamate
CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C\C=C\CC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1	HU2	(2s)-({n-[(3s)-3-({n-[(2s,4e)-2-isopropyl-7-methyloct-4-enoyl]-l-leucyl}amino)-2-oxohexanoyl]glycyl}amino)(phenyl)aceti c acid
O[C@H]1CCCC[C@@H]1CNc2cc(Br)cc3[nH]ncc23	HU3	(1~{s},2~{r})-2-[[(6-bromanyl-1~{h}-indazol-4-yl)amino]methyl]cyclohexan-1-ol
CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H]3OC(C)(C)[C@@H]3[C@H]2C(=O)N[C@@H](CC4CCC4)C(=O)C(N)=O	HU4	tert-butyl {(1s)-2-[(1r,2s,5r)-2-({[(1s)-3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]amino}carbonyl)-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]hept-3-yl]-1-cyclohexyl-2-oxoethyl}carbamate
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CCC3)C(=O)C(N)=O)C2(C)C)C(C)(C)C	HU5	(1r,2s,5s)-n-[(1s)-3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3-[(2s)-2-{[(tert-butylamino)carbonyl]amino}-3,3-dimet hylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
O[C@@H]1CCCC[C@H]1CNc2cc(Br)cc3[nH]ncc23	HU6	(1~{r},2~{s})-2-[[(6-bromanyl-1~{h}-indazol-4-yl)amino]methyl]cyclohexan-1-ol
COc1nc(ccc1c2cc3c([nH]cc3C(=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)cc2Cl)N(C)C	HU7	1-o-{6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1h-indole-3-carbonyl}-beta-d-glucopyranuronic acid
CC(C)(C)NC(=O)Cc1ccc(Cl)cc1n2c(nc(c3[nH]nnn3)c2c4ccc(F)c(Cl)c4)C5CCCCC5	HU8	~{n}-~{tert}-butyl-2-[4-chloranyl-2-[5-(3-chloranyl-4-fluoranyl-phenyl)-2-cyclohexyl-4-(1~{h}-1,2,3,4-tetrazol-5-yl)imidazol-1-yl]phenyl]ethanamide
O[C@@H]1CCCC[C@H]1CNc2c(Br)ccc3[nH]ncc23	HU9	(1~{r},2~{s})-2-[[(5-bromanyl-1~{h}-indazol-4-yl)amino]methyl]cyclohexan-1-ol
CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@]4(C1)NCCC[C@H]24	HUB	huperzine b
Cl[C@H]1CCCC[C@H]1CNc2cc(Br)cc3[nH]ncc23	HUC	6-bromanyl-~{n}-[[(1~{s},2~{s})-2-chloranylcyclohexyl]methyl]-1~{h}-indazol-4-amine
CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CC3)[C@@H](O)C(N)=O)C2(C)C)C(C)(C)C	HUD	tert-butyl {(2s)-1-[(1r,2s,5s)-2-{[(2s,3r)-4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
C[C@H](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)NCCN5CCN(CC5)C6CCCCC6)c7ccc(Cl)cc7	HUE	6-chloranyl-3-[3-[(1~{s})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{n}-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1~{h}-indole-2-carboxamide
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C(N(C=O)c2cc1C)C(=O)NC(=O)N6	HUF	[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2r,3s,4s)-5-[5-methanoyl-7,8-dimethyl-2,4-bis(oxidanylidene)-1h-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)OC(=O)c2c[nH]c3cc(F)c(c(F)c23)c4ccc(cc4)[C@@H]5CCCCO5	HUG	1-o-(4,6-difluoro-5-{4-[(2s)-oxan-2-yl]phenyl}-1h-indole-3-carbonyl)-beta-d-glucopyranuronic acid
[nH]1ccnn1	HUH	1~{h}-1,2,3-triazole
C[C@@H](CO)C(O)=O	HUI	(2s)-2-methyl-3-oxidanyl-propanoic acid
COc1ccc(C(=O)NCCn2cc(nn2)C(=O)N[C@@H](CC(C)C)[B](O)(O)O)c(OC)c1OC	HUJ	[(1r)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxyphenyl)carbonylamino]ethyl]-1,2,3-triazol-4-yl]carbonylamino]butyl]-tris(oxidanyl)boron
CCCC[NH+](C)[C@H](C[NH+](C)CCC1CCCCCC1)Cc2c[nH]c3ccccc23	HUK	butyl-[(2~{s})-1-[2-cycloheptylethyl(methyl)azaniumyl]-3-(1~{h}-indol-3-yl)propan-2-yl]-methyl-azanium
COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccc(O)cc3	HUL	5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4h-chromen-4-one
C[C@](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc2F)(C(=O)NO)[S](C)(=O)=O	HUM	(2s)-4-{4-[4-(benzyloxy)-2-fluorophenyl]-2-oxopyridin-1(2h)-yl}-n-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
CCCC[NH2+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC3CCCCCC3	HUN	butyl-[(2~{s})-1-(2-cycloheptylethylamino)-3-(1~{h}-indol-3-yl)-1-oxidanylidene-propan-2-yl]azanium
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c3sc4ccccc4n3	HUO	(phenylmethyl) n-[(2s)-1-[[(2s)-1-[[(2s)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3s)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate
C\C=C1/[C@@H]2CC3=C(C=CC(=O)N3)[C@@]1(N)CC(=C2)C	HUP	huperzine a
CCCC[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC3CCCCCC3	HUQ	butyl-[(2~{s})-1-(2-cycloheptylethylamino)-3-(1~{h}-indol-3-yl)-1-oxidanylidene-propan-2-yl]-dimethyl-azanium
COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c4sc5ccccc5n4	HUR	n-[(2s)-1-[[(2s)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3s)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1h-indole-2-carboxamide
CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC3CCCCCC3	HUT	(2~{s})-2-(butylamino)-~{n}-(3-cycloheptylpropyl)-3-(1~{h}-indol-3-yl)propanamide
CCc1nc2ccc(Cl)cn2c1C(=O)NCc3ccc(cc3)N4CCC(CC4)c5ccc(OC(F)(F)F)cc5	HUU	6-chloranyl-2-ethyl-n-[[4-[4-[4-(trifluoromethyloxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
COC(=O)c1ccc2n(ccc2c1)[C@@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3	HUV	methyl 1-{2-deoxy-5-o-[(s)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-d-erythro-pentofuranosyl}-1h-indole-5-carboxylate
Nc1c2ccc(Cl)cc2nc3C[C@@H]4C[C@@H](CC(=C4)CCO)c13	HUW	huprine w
CCC1=C[C@H]2C[C@@H](C1)c3c(N)c4ccc(Cl)cc4nc3C2	HUX	3-chloro-9-ethyl-6,7,8,9,10,11-hexahydro-7,11-methanocycloocta[b]quinolin-12-amine
CC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F	HUY	1-(2-{[3-(trifluoromethyl)phenyl]amino}phenyl)ethan-1-one
CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H]3CC[C@H](CC3)N(C)C	HUZ	(2~{s})-2-(butylamino)-~{n}-[2-[4-(dimethylamino)cyclohexyl]ethyl]-3-(1~{h}-indol-3-yl)propanamide
COc1ccn2nc(C)c(C(=O)NCc3ccc(cc3)N4CCC(CC4)c5ccc(OC(F)(F)F)cc5)c2c1	HV0	5-methoxy-2-methyl-~{n}-[[4-[4-[4-(trifluoromethyloxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C(=O)CC[C@@](O)(Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)C(C)(C)C	HV1	methyl [(1s)-1-({2-[(4r)-4-benzyl-4-hydroxy-5-{[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]amino}-5-oxopentanoyl]-2-(4-bromobenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate 
OC1C[S](=O)(=O)C1	HV2	1,1-bis(oxidanylidene)thietan-3-ol
O=C/1NC(=S)SC/1=C/c2ccc(OCC#C)cc2	HV4	(5z)-5-({4-[(prop-2-yn-1-yl)oxy]phenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CC(C)(C)[C@H](N)C(O)=O	HV5	tert-butylalanine
COc1ccc(c(O)c1)C(=O)\C=C(O)\C(F)(F)C(F)(F)F	HV6	(z)-4,4,5,5,5-pentakis(fluoranyl)-1-(4-methoxy-2-oxidanyl-phenyl)-3-oxidanyl-pent-2-en-1-one
COc1ccc(CN)c(O)c1	HV7	1-methylamine-2-hydroxy-4-methoxy-benzene
COc1ccc(CN[C@H]([C@H](O)[C@@H](N)Cc2ccccc2)C(O)=O)cc1	HV8	benzyl-2-amino-paramethoxy-benzylstatine
Cc1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCN(CC2)c3nccc(n3)C(F)(F)F	HV9	4-methyl-n-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}carbamoyl)benzene-1-sulfonamide
CC(C)(O)[C@H](N)C(O)=O	HVA	3-hydroxy-l-valine
CCC(N)=[NH2+]	HVB	1-azanylpropylideneazanium
OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O	HVC	alpha-d-sorbopyranose
CCCCCc1cc(O)cc(O)c1[C@@H]2C=C(C)CC[C@H]2C(C)=C	HVD	(1'r,2'r)-5'-methyl-6-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol
[NH3+]CC1CCN(CC1)c2ncnc3[nH]ccc23	HVE	[1-(7~{h}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylazanium
C/C=C/[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)C3=C(O)[C@@H](CO)N(C)C3=O	HVF	equisetin
N[C@H](C(O)=O)c1ccc(C(O)=O)c(c1)C(O)=O	HVG	4-[(s)-amino(carboxy)methyl]benzene-1,2-dicarboxylic acid
CN1CCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C5CCC5)n3)ccc2C1	HVH	~{n}-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1~{h}-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
Cn1c2nc(Cc3cc[nH]n3)sc2c4C=NN(Cc5cccc(N)n5)C(=O)c14	HVI	6-[(6-aminopyridin-2-yl)methyl]-4-methyl-2-[(1h-pyrazol-3-yl)methyl]-4,6-dihydro-5h-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one
CC(=C)[C@@H]1CCC(=C[C@H]1c2c(C)cc(O)cc2O)C	HVJ	(1'r,2'r)-5',6-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol
Nc1ccccn1	HVK	pyridin-2-amine
CC1(C)CCC[C@@](C)(O1)[C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5[C@@H](O)C[C@@]34C	HVL	(3r,5r,6s,8r,9r,10r,12r,13r,14r,17s)-4,4,8,10,14-pentamethyl-17-[(2r)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6,12-triol
Nc1cccc(c1)C(=O)N2CCC(CCCCNC(=O)\C=C\c3cccnc3)CC2	HVM	(2e)-n-{4-[1-(3-aminobenzene-1-carbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
Cn1nc(C)c(c1C)c2cccc3c(CCCO[C@@H]4CCCc5ccccc45)c([nH]c23)C(O)=O	HVN	3-[3-[[(1~{r})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{h}-indole-2-carboxylic acid
CC(=O)c1ccc(Oc2ccc(O)c(c2)C(C)(C)C)cc1	HVO	1-[4-(3-tert-butyl-4-oxidanyl-phenoxy)phenyl]ethanone
O[S](=O)(=O)c1ccccc1[S](F)(=O)=O	HVP	2-(fluorosulfonyl)benzene-1-sulfonic acid
[NH3+]Cc1cscc1	HVQ	thiophen-3-ylmethylazanium
CCc1nc(N)nc(N)c1OCCCOc2ncccc2C#CCO	HVR	3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}pyridin-3-yl)prop-2-yn-1-ol
CC(\C=C([O-])\c1ccccc1)=C/C(=O)C(O)=O	HVS	(1z,3e)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate
CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCCCCCCCCCCNC1=O	HVT	(3~{s},7~{s},8~{s})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
CN1CCC(CC1)c2c[nH]c3ccc(O)cc23	HVU	3-(1-methylpiperidin-4-yl)-1h-indol-5-ol
C\C=C\C\C=C\CC[C@]1(O)NC(=O)C[C@@H]1O	HVV	(4s,5r)-4,5-dihydroxy-5-[(3e,6e)-octa-3,6-dien-1-yl]pyrrolidin-2-one
CC(C)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NCC=C	HVW	(2~{s})-4-methyl-~{n}-prop-2-enyl-2-[[(1~{s})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc3ccc4cccc5ccc2c3c45	HVX	(2s)-2-[[4-butoxy-3-[(pyren-1-ylcarbonylamino)methyl]phenyl]methyl]butanoic acid
CCC(=O)Nc1ccccc1Nc2nc(Nc3ccc(cc3)N4CCN(C)CC4)ncc2C(=O)Nc5c(C)cccc5Cl	HVY	n-(2-chloro-6-methylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-4-{[2-(propanoylamino)phenyl]amino}pyrimidine-5-carboxamide
CC(C)(C(=O)NCc1cn(Cc2ccc(Cl)cc2)nn1)[SH](=O)=O	HVZ	~{n}-[[1-[(4-chlorophenyl)methyl]-1,2,3-triazol-4-yl]methyl]-2-hydrosulfonyl-2-methyl-propanamide
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc3cccc(N)n3)c1	HW0	6-{[(3r,4r)-4-{[5-(6-aminopyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Cc1cc(N)nc(CCCCCO[C@H]2CNC[C@H]2Cc3cc(C)cc(N)n3)c1	HW1	6-[5-({(3r,4r)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine
OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O	HW2	isoquercetin
CC[C@@H](Cc1ccc(OC)c(c1)C(=O)NCc2ccc(Oc3ccc(F)cc3)c(F)c2)C(O)=O	HW3	(2s)-2-[[3-[[3-fluoranyl-4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid
Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCCCCc3cccc(F)c3)c1	HW4	6-{[(3s,4s)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCC\C=C\c3cccc(F)c3)c1	HW5	6-{[(3s,4s)-4-{[(4e)-5-(3-fluorophenyl)pent-4-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc3cc(F)cc(Cl)c3)c1	HW6	6-{[(3r,4r)-4-{[5-(3-chloro-5-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCOc3cc(F)cc(Cl)c3)c1	HW7	6-({(3r,4r)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc3ccccn3)c1	HW8	4-methyl-6-{[(3r,4r)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine
Cc1ccnc(CCCCCO[C@H]2CNC[C@H]2Cc3cc(C)cc(N)n3)c1	HW9	4-methyl-6-{[(3r,4r)-4-{[5-(4-methylpyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine
CC1=CC(=O)C(=C(N1)C(O)=O)O	HWA	3-hydroxy-6-methyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid
Oc1cc(O)c2cc(O)c([o+]c2c1)c3ccc(O)c(O)c3	HWB	cyanidin
CN1C=C(Br)C=C(N)C1=O	HWC	3-azanyl-5-bromanyl-1-methyl-pyridin-2-one
N[C@@H](CN1C=CC(=O)NC1=O)C(O)=O	HWD	2-amino-3-(2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-propionic acid
CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O	HWE	(3~{s},7~{s},8~{s})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
OC(=O)[C@@H](Cc1ccccc1)[C@H]2CCNC2	HWF	(2s)-3-phenyl-2-[(3r)-pyrrolidin-3-yl]propanoic acid
Cc1cc(C)cc(c1)C(=O)N(NC(=O)c2ccc3OCCOc3c2C)C(C)(C)C	HWG	n-(tert-butyl)-3,5-dimethyl-n'-[(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]benzohydrazide
CC(=O)NCCc1c[nH]c2ccc(F)cc12	HWH	~{n}-[2-(5-fluoranyl-1~{h}-indol-3-yl)ethyl]ethanamide
CCc1nc(N)nc(N)c1OCCCOc2cc(C)ccc2N3CC(C3)C(O)=O	HWI	1-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}-4-methylphenyl)azetidine-3-carboxylic acid
Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(O)=O)O)c3[nH]nnn3	HWJ	3-hydroxy-6-[2-methyl-4-(1h-tetrazol-5-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid
OC(=O)c1ccccc1CCC2Oc3ccccc3O2	HWK	2-[2-(1,3-benzodioxol-2-yl)ethyl]benzoic acid
CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4ccccc4	HWL	flavoxate
CC1=CC(=O)C(=CN1c2ccc(cc2)c3[nH]nnn3)O	HWM	5-hydroxy-2-methyl-1-[4-(1h-tetrazol-5-yl)phenyl]pyridin-4(1h)-one
CN1CC[C@@H](C1)N(C)c2nc3cc(sc3c(n2)N(C)CCC#N)C(C)(C)C	HWN	3-[[6-tert-butyl-2-[methyl-[(3s)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
COc1ccc(cc1O)[C@H]2CC(=O)c3c(O)cc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc3O2	HWO	(2r)-7-[(2r,3r,4r,5s,6s)-6-(hydroxymethyl)-3-[(2r,3r,4r,5r,6s)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(4-methoxy-3-oxidanyl-phenyl)-5-oxidanyl-2,3-dihydrochromen-4-one
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC	HWP	[(e,2s,3r)-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CN(CCC#N)c1nc(nc2ccsc12)N(C)C3CCNCC3	HWQ	3-[methyl-[2-[methyl(piperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile
C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](CO)O[C@H]2Oc3cc(O)c4[C@H](O)C[C@@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O	HWR	(2s,3r,4r,5r,6r)-2-[(2s,3r,4s,5r,6s)-6-(hydroxymethyl)-2-[[(2r,4r)-2-(4-hydroxyphenyl)-4,5-bis(oxidanyl)-3,4-dihydro-2h-chromen-7-yl]oxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol
CC(=O)N[C@H]1CCC[N@@](O[Fe]2O[N@](CCC[C@@H]3NC(=O)[C@H](CCC[N@](O2)C(=O)/C=C(C)/CCOC1=O)NC3=O)C(=O)\C=C(/C)CCO)C(=O)/C=C(C)/CCO	HWS	coprogen
CN(C)CCCN(C)c1nc2ccsc2c(n1)N(C)CCC#N	HWT	3-[[2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)S[C@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	HWU	(2r,3r,4r,5r,6r)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2h-thiopyran-2-yl [(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
CCNC(=O)c1[nH]c2C(=O)N(C)C=C(c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O)c2c1	HWV	n-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1h-pyrrolo[2,3-c]pyridine-2-carboxamide
CN(C)CCCN(C)c1nc2cc(sc2c(n1)N(C)CCC#N)C(C)(C)C	HWW	3-[[6-~{tert}-butyl-2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
C[C@@H](NC(=O)[C@H](CCNCC(O)=O)NC(C)=O)C(=O)NO	HWX	2-[[(3s)-3-acetamido-4-[[(2r)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]amino]ethanoic acid
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3C[C@H]4OC(=O)N([C@H]4C3)c5ccccc5	HWY	(3as,5r,6ar)-2-oxo-3-phenylhexahydro-2h-cyclopenta[d][1,3]oxazol-5-yl [(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
CN1CCC(CC1)N(C)c2nc3ccccc3c(n2)N(C)CCC#N	HWZ	3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]propanenitrile
CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC	HX0	n,n,n-trioctyloctan-1-aminium
CCCCc1ccc(cc1)C(O)=O	HX1	4-butylbenzoic acid
C[C@@H](O)CC[C@@H](C)O	HX2	(2r,5r)-hexane-2,5-diol
NNc1ccc(Cl)c(Cl)c1	HX3	(3,4-dichlorophenyl)hydrazine
Nc1cc([nH]n1)c2ccccc2	HX4	5-phenyl-1h-pyrazol-3-amine
CSc1nc(Cl)cc(Cl)n1	HX5	4,6-dichloro-2-(methylsulfanyl)pyrimidine
N[S](=O)(=O)c1ccc(Cc2ccc(cc2)C(=O)NO)cc1	HX6	n-oxidanyl-4-[(4-sulfamoylphenyl)methyl]benzamide
CCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2	HX7	n-{4-[(2s)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
Oc1ccc(Oc2ccccc2)cc1	HX8	4-phenoxyphenol
C[C@@H](NC(=O)[C@H](CCC[C@@H](NC(C)=O)C(O)=O)NC(C)=O)C(=O)NO	HX9	(2~{r},6~{s})-2,6-diacetamido-7-[[(2~{r})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-7-oxidanylidene-heptanoic acid
CC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CCC(O)=O	HXA	docosa-4,7,10,13,16,19-hexaenoic acid
CC1=CN([C@H]2C[C@H](O)[C@@](C)(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O	HXB	4'-methylthymidine 5'-(tetrahydrogen triphosphate)
CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	HXC	hexanoyl-coenzyme a
CCCCCCCCC[C@@H](O)CC(O)=O	HXD	(3r)-3-hydroxydodecanoic acid
CCN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N	HXE	3-[[2-[(1-ethylpiperidin-4-yl)-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
C[C@@H](NC(=O)[C@H](CCN(CC(O)=O)Cc1ccccc1)NC(C)=O)C(=O)NO	HXF	2-[[(3s)-3-acetamido-4-[[(2r)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(phenylmethyl)amino]ethanoic acid
CCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC	HXG	1,2-dihexanoyl-sn-glycero-3-phosphocholine
O[C@@H]1C=C[C@@H](NCc2ccc(Oc3ccccc3)cc2)[C@H](O)[C@H]1O	HXH	(1s,2s,3r,6r)-6-[(4-phenoxybenzyl)amino]cyclohex-4-ene-1,2,3-triol
CC(=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)/c2cccc(CCC#CCC(O)(C(F)(F)F)C(F)(F)F)c2	HXI	(1r,3s,5z)-4-methylidene-5-[(e)-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)hept-3-ynyl]phenyl]but-2-enylidene]cyclohexane-1,3-diol
CCCCC/C=C/[C@@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCC	HXJ	2-[[(e,2s,3r)-2-(hexanoylamino)-3-oxidanyl-dec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
CCCCCCCCOc1cc(O)cc(CSc2ccccc2C(O)=O)c1	HXK	2-{[3-hydroxy-5-(octyloxy)benzyl]sulfanyl}benzoic acid
NC(=N)c1ccc(Oc2ccc(cc2)c3[nH]c4ccc(cc4n3)C(N)=N)cc1	HXL	2-(4-(4-carbamimidoylphenoxy)phenyl)-1h-benzo[d]imidazole-6-carboximidamide
CC(C)N(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2	HXM	n-{4-[(2s)-3-{[2-(3,4-dichlorophenyl)ethyl](propan-2-yl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
CN(C)CCCN(C)c1nc2ccc(Br)cc2c(n1)N(C)CCC#N	HXN	3-[[6-bromanyl-2-[3-(dimethylamino)propyl-methyl-amino]quinazolin-4-yl]-methyl-amino]propanenitrile
C[C@@H](NC(=O)[C@H](Cc1ccc(cc1)[S](N)(=O)=O)NC(C)=O)C(=O)NO	HXO	(2s)-2-acetamido-n-[(2r)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]-3-(4-sulfamoylphenyl)propanamide
OC(=O)CC[C@H]1c2ccc(O)cc2Oc3cc(O)ccc13	HXP	3,6-dihydroxy-xanthene-9-propionic acid
CCN(C)c1nc(nc2ccc(cc12)[S](=O)(=O)Nc3c(C)nn(C)c3C)N(C)C4CCN(C)CC4	HXQ	4-[ethyl(methyl)amino]-2-[methyl-(1-methylpiperidin-4-yl)amino]-~{n}-(1,3,5-trimethylpyrazol-4-yl)quinazoline-6-sulfonamide
N[S](=O)(=O)c1ccc(cc1)c2ccc(CC(=O)NO)cc2	HXR	n-oxidanyl-2-[4-(4-sulfamoylphenyl)phenyl]ethanamide
CC[C@H]([C@H](CC)c1ccc(O)cc1)c2ccc(O)cc2	HXS	4-[(1r,2s)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol
OCC(=O)c1ccccc1	HXT	2-hydroxy-1-phenylethanone
CCc1nc(N)nc(N)c1OCCCCOc2ccccc2CCc3[nH]nnn3	HXV	6-ethyl-5-(4-{2-[2-(1h-tetrazol-5-yl)ethyl]phenoxy}butoxy)pyrimidine-2,4-diamine
CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CC[C@H]4CC#N	HXW	2-[(2~{s})-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydropyrrol-2-yl]ethanenitrile
OC(=O)c1c(Cl)ccc(Cl)c1O	HXX	3,6-dichloro-2-hydroxybenzoic acid
Brc1ccc(CN2CCCC2)cc1	HXY	1-(4-bromobenzyl)pyrrolidine
CC[C@]1(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H](C[C@@H]1O)N2C=C(C)C(=O)NC2=O	HXZ	4'-ethylthymidine 5'-(tetrahydrogen triphosphate)
CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H]([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O	HY0	hygromycin b variant
O=CCc1ccccc1	HY1	phenylacetaldehyde
COc1cc2C(=O)N3CCC[C@H]3CNc2cc1OCCCN4CCN(CC4)CCN5C(=O)c6cccc7cccc(C5=O)c67	HY2	2-{2-[4-(3-{[(11as)-7-methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1h-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)piperazin-1-yl]ethyl}-1h-benzo[de]isoquinoline-1,3(2h)-dione
O[C@H]1CCN[C@@H]1C(O)=O	HY3	3-hydroxyproline
CCCCOC[C@H](CO[P](O)(=O)CCC)OCCCC	HY4	(2r)-2,3-dibutoxypropyl hydrogen (s)-propylphosphonate
COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3O)C4=C(C[C@H](O)[C@]4(C)\C=C1\2)[C@H](C)CNC(=O)C5CC5	HY5	fc-ncpc
N[S](=O)(=O)c1ccc(CC(=O)NCC(=O)NO)cc1	HY6	n-[2-(oxidanylamino)-2-oxidanylidene-ethyl]-2-(4-sulfamoylphenyl)ethanamide
CN1CCN(CC1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)N2	HY7	8-bromanyl-2-[(4-methylpiperazin-1-yl)methyl]-3h-[1]benzofuro[3,2-d]pyrimidin-4-one
N[C@@H](CCN(CCCNc1ncnc2n(cnc12)[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)C[C@@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(O)=O	HY8	(2~{s})-4-[[(2~{s},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[[9-[(2~{s},3~{r},4~{s},5~{s})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]propyl]amino]-2-azanyl-butanoic acid
C[C@@H](NC(=O)[C@H](CCN(CC1CCCC1)CC(O)=O)NC(C)=O)C(=O)NO	HY9	2-[[(3s)-3-acetamido-4-[[(2r)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(cyclopentylmethyl)amino]ethanoic acid
OC[C@@H](O)[C@H](O)\C(O)=N\O	HYA	2,3,4,n-tetrahydroxy-butyrimidic acid
CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[C@H](CO)Cc3ccccc3	HYB	[2-(2-methyl-propane-2-sulfonylmethyl)-3-naphthalen-1-yl-propionyl-valinyl]-phenylalaninol
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](CCCCCCCCC(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)[C@@H]2O	HYC	o5'-[9-(3,17b-dihydroxy-1,3,5(10)-estratrien-16b-yl)-nonanoyl]adenosine
[OH-]	HYD	hydroxy group
C[C@]1(O)[C@@H](CCO)C(=O)N[C@]1(C=O)[C@@H](O)[C@H]2CCCC=C2	HYE	(2r,3s,4r)-2-[(s)-(1s)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carbaldehyde
CC(C)C(=O)[C@@]12C(=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O)O	HYF	4-hydroxy-5-isobutyryl-6-methyl-1,3,7-tris-(3-methyl-but-2-enyl)-6-(4-methyl-pent-3-enyl)-bicyclo[3.3.1]non-3-ene-2,9-dione
CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@@H]([C@@H](N)CO)[C@H](O)[C@@H](O)[C@H]4O)O[C@@H]23)[C@@H]1O	HYG	hygromycin b
CCCC[C@@H](O)C(N)=O	HYH	(2r)-2-hydroxyhexanamide
N[C@@H](CCSC[C@H](O)[C@@H](O)C(=O)NO)C(O)=O	HYI	(2s)-2-amino-4-[(2r,3r)-2,3-dihydroxy-3-n-hydroxycarbamoyl-propylmercapto]butyric acid
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)O	HYJ	9-[(2~{r},3~{r},4~{s},5~{r})-3,4-bis(oxidanyl)-5-[[tris(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]oxolan-2-yl]-2-oxidanyl-1~{h}-purin-6-one
CC(C)c1nnc2ccc(O[C@H]3CC[C@H](NC(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12	HYK	1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{s},4~{s})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
NC1=NC(=O)C(\N1)=C2/CCNC(=O)c3[nH]c(Cl)c(Cl)c23	HYM	(4z)-4-(2-amino-5-oxo-3,5-dihydro-4h-imidazol-4-ylidene)-2,3-dichloro-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(1h)-one
O=C1CNC(=O)N1	HYN	imidazolidine-2,4-dione
CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3	HYO	[(1s,5r)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2s)-3-hydroxy-2-phenylpropanoate
O[C@H]1CN[C@@H](C1)C(O)=O	HYP	4-hydroxyproline
[O-][N+](=O)c1ccc(N2C(=O)[C@H]3C4CCC(CC4)[C@H]3C2=O)c5ccccc15	HYQ	rel-(3ar,4s,7r,7as)-3a,4,7,7a-tetrahydro-2-(4-nitro-1-naphthalenyl)-4,7-ethano-1h-isoindole-1,3(2h)-dione
S=CNCCOc1ccccc1	HYR	n-(2-phenoxyethyl)methanethioamide
C[S](=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1	HYS	n-{4-[(2s)-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
Cn1nc(O)c(n1)C(=O)Nc2c(F)c(F)c(c(F)c2F)c3ccccc3	HYT	2-methyl-5-oxidanyl-~{n}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,3-triazole-4-carboxamide
O=C(C1CCN(CC1)c2sc(nn2)n3cccc3)N4CCC(CC4)Cc5ccccc5	HYV	[4-(phenylmethyl)piperidin-1-yl]-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
CC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12	HYW	1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{s},4~{r})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2	HYY	n-{4-[(2s)-3-{[2-(3,4-dichlorophenyl)ethyl](propyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
Nc1ncnc(Nc2ccc3n(Cc4cccc(F)c4)ncc3c2)c1CNN5CCCCC5	HYZ	n-[1-(3-fluorobenzyl)-1h-indazol-5-yl]-5-[(piperidin-1-ylamino)methyl]pyrimidine-4,6-diamine
CO[C@@H]1\C=C\C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSC)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4	HZ0	(10e,12e)-86-chloro-14-hydroxy-85,14-dimethoxy-33,2,7,10-tetramethyl-12,6-dioxo-7-aza-1(6,4)-oxazinana-3(2,3)-oxirana-8(1,3)-benzenacyclotetradecaphane-10,12-dien-4-yl n-methyl-n-(3-(methylsulfinothioyl)propanoyl)-d-alaninate
CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C/C)[C@H](C)[C@@H]2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCCc4ccc(O)c(CCCCCCNC(=O)OC(C)(C)C)c4	HZ1	(3s,3ar,4s,6s,6ar,7s,8s,9r,9as,9bs)-6-(acetyloxy)-4-{[4-(3-{6-[(tert-butoxycarbonyl)amino]hexyl}-4-hydroxyphenyl)butanoyl]oxy}-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxododecahydroazuleno[4,5-b]furan-7-yl octanoate
N[C@@H](CCN(CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(O)=O	HZ2	(2~{s})-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-[[9-[(2~{r},3~{r},4~{s},5~{r})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]ethyl]amino]-2-azanyl-butanoic acid
COC(=O)C1=C([C@H]2O[C@@H]1C(=C2c3ccc(O)cc3)c4ccc(O)cc4)C(=O)OC	HZ3	dimethyl (1r,4s)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2	HZ4	n-{4-[(2s)-3-{[2-(3,4-dichlorophenyl)ethyl](ethyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
Cn1nc(C)c(N[S](C)(=O)=O)c1C	HZ5	~{n}-(1,3,5-trimethylpyrazol-4-yl)methanesulfonamide
CCC(=O)N1CC(C1)Oc2nn(c3ncnc(N)c23)C(C)(C)C	HZ6	1-{3-[(4-amino-1-tert-butyl-1h-pyrazolo[3,4-d]pyrimidin-3-yl)oxy]azetidin-1-yl}propan-1-one
CCCCCCC[C@@H](O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@H]1O)O[C@H](O)CCCCCCC	HZ7	(1r,2s,3s,4r,5s,6r)-5-{[(r)-[(2r)-2,3-bis{[(1s)-1-hydroxyoctyl]oxy}propoxy](hydroxy)phosphoryl]oxy}-2,4,6-trihydroxycyclohexane-1,3-diyl bis[dihydrogen (phosphate)]
CCN(C)c1nc(nc2ccccc12)N(C)C3CCN(C)CC3	HZ8	~{n}4-ethyl-~{n}2,~{n}4-dimethyl-~{n}2-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
CCOCCOCCOCCOCCOCCOCCOCCOCCOC	HZA	2,5,8,11,14,17,20,23,26-nonaoxaoctacosane
O[C@@H]1CO[C@@H](O[C@@H]2C[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	HZB	(1~{r},3~{s},4~{r},5~{r})-5-[(2~{s},3~{r},4~{s},5~{r})-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1CN	HZC	[(1s,2s,5r)-5-methyl-2-propan-2-yl-cyclohexyl]methanamine
C[n+]1ccc(Cc2sc3ccccc3[n+]2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]4SC[C@H]5NC(=O)N[C@@H]45)c6ccccc16	HZD	4-[(3-{2,16-dioxo-20-[(3ar,4r,6as)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
CC(C)Oc1cc(ccc1c2c([nH]c3cc(F)c(F)cc23)C(N)=O)N4CCNCC4	HZE	5,6-bis(fluoranyl)-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{h}-indole-2-carboxamide
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)n2cc(nn2)c3ccccc3)C(O)=O	HZF	(3r,4r,5s)-4-acetamido-3-pentan-3-yloxy-5-(4-phenyl-1,2,3-triazol-1-yl)cyclohexene-1-carboxylic acid
CC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4ccccc14	HZG	1-methyl-4-{[3-(2-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium
FC(F)(F)C(=O)CSCCc1ccccc1	HZH	1,1,1-trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O	HZI	mangiferin
C[C@]12CCc3c(ccc4cc(O[S](N)(=O)=O)ccc34)[C@H]1CC[C@@H]2O[S](N)(=O)=O	HZJ	(14beta,17beta)-estra-1(10),2,4,6,8-pentaene-3,17-diyl disulfamate
O[C@@]1(CCN(C1=O)c2ccc3NC(=O)CCc3c2)C(=O)NCc4cc(F)cc(Cl)c4	HZK	(3~{s})-~{n}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-(2-oxidanylidene-3,4-dihydro-1~{h}-quinolin-6-yl)pyrrolidine-3-carboxamide
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC	HZL	[(2s)-3-[2-[(e)-[(2e,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-oxidanyl-phosphoryl]oxy-2-[(z)-octadec-9-enoyl]oxy-propyl] (z)-octadec-9-enoate
CN(C)CCCC(=O)Nc1cccc(c1)[C@H](OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O	HZM	2-{(s)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
NN	HZN	hydrazine
CC1(C)CC(=O)c2cnc3ccc4ccccc4c3c2C1	HZO	2,2-dimethyl-1,3-dihydrobenzo[a]phenanthridin-4-one
O[C@@H]1CN[C@@H](C1)C(O)=O	HZP	(4s)-4-hydroxy-l-proline
Oc1ccc(Cl)c2cccnc12	HZQ	5-chloranylquinolin-8-ol
CCCCN1C=CC(=C(Cl)C1=O)N2CCC(CC2)c3ccccc3	HZR	1-butyl-3-chloranyl-4-(4-phenylpiperidin-1-yl)pyridin-2-one
C[C@H]1C[C@@H](O)[C@H]([C@H](O)COc2cccc3ccccc23)[C@@H](O)C1	HZS	(1r,3s)-5-methyl-2-[(1s)-2-naphthalen-1-yloxy-1-oxidanyl-ethyl]cyclohexane-1,3-diol
Fc1ccc(CN(Cc2[nH]ncn2)[S](=O)(=O)c3sccc3)cc1	HZT	~{n}-[(4-fluorophenyl)methyl]-~{n}-(1~{h}-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide
CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C@H](CF)C(O)=O	HZU	(2s)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3-fluoropropanoic acid
CN(C)CCCC(=O)Nc1cccc(c1)[C@@H](OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O	HZV	2-{(r)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
O[C@@]1(CCN(C1=O)c2ccccc2)C(=O)NCc3cc(F)cc(Cl)c3	HZW	(3~{s})-~{n}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-phenyl-pyrrolidine-3-carboxamide
OC(=O)CNC(=O)c1nc(Nc2ccc(cc2)[N+]([O-])=O)ccc1O	HZX	2-[[6-[(4-nitrophenyl)amino]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid
COc1cc(C[n+]2ccc3cc(O[S](N)(=O)=O)ccc3c2)cc(OC)c1OC	HZY	6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium
CC(C)=CCC\C(C)=C/CO[P](O)(O)=O	HZZ	[(2~{z})-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23	I	inosinic acid
O=CCCc1scc(c1)C(=O)NC2CCOCC2	I00	~{n}-(oxan-4-yl)-5-(3-oxidanylidenepropyl)thiophene-3-carboxamide
COc1ccc(O)c(c1F)C(=O)c2ccc(cc2)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4	I01	(4r)-4-(2-fluoro-6-hydroxy-3-methoxy-benzoyl)-benzoic acid (3r)-3-[(pyridine-4-carbonyl)amino]-azepan-4-yl ester
C[C@@H](NC(=O)c1cc(cc(c1)c2oc(nn2)[C@](C)(N)Cc3ccccc3)N(C)[S](C)(=O)=O)c4ccc(F)cc4	I02	3-{5-[(1r)-1-amino-1-methyl-2-phenylethyl]-1,3,4-oxadiazol-2-yl}-n-[(1r)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
C[C@@H](NC(=O)c1cc(cc(c1)C(=O)OC[C@@](N)(CO)Cc2ccccc2)N(C)[S](C)(=O)=O)c3ccc(F)cc3	I03	(2s)-2-amino-2-benzyl-3-hydroxypropyl 3-({[(1r)-1-(4-fluorophenyl)ethyl]amino}carbonyl)-5-[methyl(methylsulfonyl)amino]benzoate
COc1ccc(O)c(c1F)C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4	I04	n-{(3r,4r)-4-[4-(2-fluoro-6-hydroxy-3-methoxy-benzoyl)-benzoylamino]-azepan-3-yl}isonicotinamide
COc1ccc(O)c(c1F)C(=O)c2ccc(CO[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)cc2	I05	(3r,4r)-n-{4-[4-(2-fluoro-6-hydroxy-3-methoxy-benzoyl)-benzyloxy]-azepan-3-yl}-isonicotinamide
O=C1NN(CCc2ccccc2)C(=O)c3ccccc13	I06	2-phenethyl-2,3-dihydro-phthalazine-1,4-dione
COc1cccc(CN2N=Cc3c4sc(cc4n(C)c3C2=O)[S@@+](C)[O-])c1	I07	{6-[(3-methoxyphenyl)methyl]-4-methyl-5-oxo-5,6-dihydro-4h-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-2-yl}(methyl)sulfaniumolate
COc1ccc(O)c(c1F)C(=O)c2ccc(\C=C\[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)cc2	I08	(3r,4s)-n-(4-{trans-2-[4-(2-fluoro-6-hydroxy-3-methoxy-benzoyl)-phenyl]-vinyl}-azepan-3-yl)-isonicotinamide
CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2)[C@@]1(C#N)c3ccc(Cl)cc3)C(=O)NCC[C@H](O)CO	I09	(3r,4r,5s)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-n-[(3s)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-d-prolinamide
CC[S](=O)(=O)n1cc2c3ccc(OCCCCCCOc4cc(Nc5ncc(Cl)c2n5)ccc4N6CCOCC6)cc13	I0A	25-chloro-11-(ethylsulfonyl)-44-morpholino-11h-5,12-dioxa-3-aza-1(3,6)-indola-2(4,2)-pyrimidina-4(1,3)-benzenacyclododecaphane
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCCNC(=N)Nc4cccc(Br)c4)CCNC(=O)NCc5ccccc5)[C@@H](O)[C@H]3O	I0B	5'-([2-(benzylcarbamamido)ethyl]{3-[n'-(3-bromophenyl)carbamimidamido]propyl}amino)-5'-deoxyadenosine
N[C@@H](CCN(CCCNc1ncnc2n(cnc12)C3OC(CO)C(O)C3O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(O)=O	I0C	(2~{s})-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[[9-[(2~{r},5~{r})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7~{h}-purin-6-yl]amino]propyl]amino]-2-azanyl-butanoic acid
CN1CCc2c(C1)cccc2NC3=C(Cl)C(=O)N(C)N=C3	I0D	4-chloranyl-2-methyl-5-[(2-methyl-3,4-dihydro-1~{h}-isoquinolin-5-yl)amino]pyridazin-3-one
CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C@H](C)C(O)=O	I0E	(2s)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-2-methylpropanoic acid
CN(C)c1ccc(cc1)/C=C(C#N)/C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	I0F	2-cyano-3-[4-(dimethylamino)phenyl]-~{n}-[(2~{r},3~{r},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]propanamide
Oc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3[C@@H]4CCC[C@H]24	I0G	(3as,4r,9br)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
CNc1nc(N)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@]3(C)F	I0H	[(2~{r},3~{r},4~{r},5~{r})-5-[2-azanyl-6-(methylamino)purin-9-yl]-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
CC(C)[C@]1(C)CC(=O)N([C@H](c2ccccc2)c3cccc(c3)C(=O)N[C@@H](C)c4ccccc4)C(=N)N1	I0I	3-[(r)-[(2e,4s)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)-1,3-diazinan-1-yl](phenyl)methyl]-n-[(1s)-1-phenylethyl]benzamide
NC1=Nc2cc(CCCCCc3ccccc3)ccc2C(=O)N1C[C@H]4CCCO4	I0J	2-azanyl-3-[[(2~{r})-oxolan-2-yl]methyl]-7-(5-phenylpentyl)quinazolin-4-one
Oc1ccc(C[C@H](C#N)c2ccc(O)cc2)cc1	I0K	(2~{s})-2,3-bis(4-hydroxyphenyl)propanenitrile
CCC1(CC)CC(=O)N([C@@H]2CCOc3ccc(cc23)C(=O)N[C@H]4CC(C)(C)Oc5ccccc45)C(=N)N1	I0L	(4r)-4-[(2e)-4,4-diethyl-2-imino-6-oxo-1,3-diazinan-1-yl]-n-[(4s)-2,2-dimethyl-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-6-carboxamide
C[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CC[C@@H](C4)OCC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2	I0M	2-[(3s)-1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-5-yl]oxy-pyridin-4-yl]methyl]pyrrolidin-1-ium-3-yl]oxyethanoic acid
COC(=O)\C(O)=C\C(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3	I0N	methyl (z)-4-[4-[(4-chlorophenyl)methyl]-1-(phenylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate
CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CC/C(C)=C/CC/C(C)=C/CO[P](O)(=O)O[C@@H]1OC[C@H](N)[C@H](O)[C@H]1O	I0O	4-amino-4-deoxy-1-o-[(s)-hydroxy{[(2e,6e,10z,14z,18z,22e,26e,30e)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]oxy}phosphoryl]-alpha-l-arabinopyranose
O[C@@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	I0P	d-myo inositol 1,4,5,6 tetrakisphosphate
C[C@H](CC[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2)C([O-])=O	I0Q	(2r)-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate
Cn1c2nc(C)sc2c3C=NN(Cc4ccc(O)cc4)C(=O)c13	I0R	6-[(4-hydroxyphenyl)methyl]-2,4-dimethyl-4,6-dihydro-5h-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one
COc1ccc(cc1)c2csc(NC(=O)[C@H]3CCCCN3[S](=O)(=O)c4ccc(C)cc4)n2	I0S	(2r)-n-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylbenzene-1-sulfonyl)piperidine-2-carboxamide
COCC[NH+]1CCN(CC1)c2ccc(Oc3cc(C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2	I0T	n-[[1-[[2-[3,5-bis(chloranyl)phenyl]-6-[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]pyridin-3-yl]oxy-pyridin-4-yl]methyl]piperidin-1-ium-4-yl]methyl]ethanamide
CN1C=C(C=C(C)C1=O)c2nc3cc(Br)ccc3n2C[C@@H]4CCCN(C4)C(C)=O	I0U	5-[5-bromanyl-1-[[(3~{s})-1-ethanoylpiperidin-3-yl]methyl]benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one
CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]3CCc4cc(O)ccc4C3)cc1	I0V	(6r)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5,6,7,8-tetrahydronaphthalen-2-ol
CC(=O)NCC1CC[NH+](CC1)Cc2cc(Oc3ccc(nc3)N4CC[NH+](CC4)CCC([O-])=O)nc(c2)c5cc(Cl)cc(Cl)c5	I0W	3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyridin-2-yl]piperazin-1-ium-1-yl]propanoate
CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3)C(=O)C=[N+]=[N-])cc1	I0X	nalpha-[(benzyloxy)carbonyl]-n-[(1s)-1-(4-tert-butoxybenzyl)-3-diazo-2-oxopropyl]-l-phenylalaninamide
CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3)C(=O)CO)cc1	I0Y	nalpha-[(benzyloxy)carbonyl]-n-[(2s)-1-(4-tert-butoxyphenyl)-4-hydroxy-3-oxobutan-2-yl]-l-phenylalaninamide
CC(C)N1CCC(CC1)C(=O)N2CCC[C@H](C2)Cn3c4ccccc4nc3C5=CN(C)C(=O)C(=C5)C	I0Z	1,3-dimethyl-5-[1-[[(3~{s})-1-(1-propan-2-ylpiperidin-4-yl)carbonylpiperidin-3-yl]methyl]benzimidazol-2-yl]pyridin-2-one
CC(C)C[C@@H](C(=O)NC[C@@H](O)CN[S](=O)(=O)c1ccccn1)c2cccc(c2)c3ccccc3	I10	1-[2-(3-biphenyl)-4-methylvaleryl)]amino-3-(2-pyridylsulfonyl)amino-2-propanone
O=C(CN[S](=O)(=O)C1CCCCC1)N[C@H](CCNc2cc[nH+]cc2)C(=O)N3CCCCC3	I11	[[cyclohexanesulfonyl-glycyl]-3[pyridin-4-yl-aminomethyl]alanyl]piperidine
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c2cc(C)on2)C(C)C	I12	n-[(5-methylisoxazol-3-yl)carbonyl]-l-alanyl-l-valyl-n~1~-((1s)-4-ethoxy-4-oxo-1-{[(3s)-2-oxopyrrolidin-3-yl]methyl}but-2-enyl)-l-leucinamide
CC(=N/OCCN)\c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)[N+]([O-])=O	I13	1-(2-{3-[(1e)-n-(2-aminoethoxy)ethanimidoyl]phenyl}propan-2-yl)-3-(4-chloro-3-nitrophenyl)urea
COCCn1cc(C#Cc2cc(NC(C)=O)ccc2C)c3c(N)ncnc13	I14	n-(3-{[4-amino-7-(2-methoxyethyl)-7h-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl}-4-methylphenyl)acetamide
Cc1n[nH]c2ccc(F)c(Oc3cc(cc(c3)C#N)C#N)c12	I15	5-[(5-fluoro-3-methyl-1h-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
NCc1ccc(cc1)c2ncc(NCC3CCNCC3)nc2c4ccc(cc4)c5cocc5	I16	5-[4-(aminomethyl)phenyl]-6-[4-(furan-3-yl)phenyl]-n-[(piperidin-4-yl)methyl]pyrazin-2-amine
N[C@@H]1CC[C@H](CC1)Nc2nc(NCc3ccccc3)c4ncn(C5CCCC5)c4n2	I17	2-[trans-(4-aminocyclohexyl)amino]-6-(benzyl-amino)-9-cyclopentylpurine
CC1=N[C@H]([C@H](N1)c2ccc(Cl)cc2)c3ccc(Cl)cc3	I18	(4s,5r)-4,5-bis(4-chlorophenyl)-2-methyl-4,5-dihydro-1h-imidazole
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CC[C@@H](C4)N(C)C)ncc2F	I19	n-(4-{[(3s)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1h-imidazol-5-yl]pyrimidin-2-amine
COC(=O)C(CC=C)(Cc1c(C)n(C(=O)OC(C)(C)C)c2ccccc12)C(=O)OC	I1A	dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enyl-propanedioate
Cc1cc(C)c2n3cnnc3sc2c1	I1B	6,8-dimethyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(O)c(I)c2)/C(=O)N1CC(O)=O	I1C	{(4z)-2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-iodophenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
Oc1ccc(cc1)[C@@H](Cc2ccc(O)cc2Cl)C#N	I1D	(2~{r})-3-(2-chloranyl-4-oxidanyl-phenyl)-2-(4-hydroxyphenyl)propanenitrile
CCC(=O)c1ccccc1	I1E	1-phenylpropan-1-one
NC(=N)c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(cc2)[N+]([O-])=O)C(=O)N3CCc4nn(CC(O)=O)cc4C3	I1F	{5-[n-(4-carbamimidoylbenzoyl)-4-nitro-l-phenylalanyl]-4,5,6,7-tetrahydro-2h-pyrazolo[4,3-c]pyridin-2-yl}acetic acid
CC(=O)NCC1CC[NH+](CC1)Cc2cc(Oc3cnc(nc3)N4CC[NH+](CC4)CCC([O-])=O)nc(c2)c5cc(Cl)cc(Cl)c5	I1G	3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]propanoate
COc1ccc(cc1OCCc2ccc(Cl)cc2Cl)C(=O)NCC3CCN(CC3)c4ccncc4	I1H	3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-n-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
Oc1ccc(cc1)[C@H](Cc2ccc(O)cc2Cl)C#N	I1I	(2~{s})-3-(2-chloranyl-4-oxidanyl-phenyl)-2-(4-hydroxyphenyl)propanenitrile
SCC(=O)CS	I1J	1,3-bis(sulfanyl)propan-2-one
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCCNC(=N)NC4CCCC4)CCNC(=O)NCc5ccccc5)[C@@H](O)[C@H]3O	I1K	5'-{[2-(benzylcarbamamido)ethyl][3-(n'-cyclopentylcarbamimidamido)propyl]amino}-5'-deoxyadenosine
[NH3+]NC(=O)Cc1n[nH]nn1	I1L	[2-(2~{h}-1,2,3,4-tetrazol-5-yl)ethanoylamino]azanium
Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2Cl)cc1	I1M	(2~{r})-2-(2-chloranyl-4-oxidanyl-phenyl)-3-(4-hydroxyphenyl)propanenitrile
O[C@H]1[C@H](O)[C@H](O)C(=O)[C@@H](O)[C@@H]1O	I1N	(2s,3r,4r,5s,6s)-2,3,4,5,6-pentahydroxycyclohexanone
CN(C)CCCN[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)cc1	I1P	2-[4-(n-(3-dimethylaminopropyl)sulphamoyl)anilino]-
Cc1ccc2n3cnnc3sc2c1	I1Q	6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
Cc1c(F)cccc1CN2CCC[C@H](C2)Cc3onc(n3)c4ccc(NC(=O)c5ccc(Cl)cc5)cc4	I1R	4-chloranyl-~{n}-[4-[5-[[(3~{s})-1-[(3-fluoranyl-2-methyl-phenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzamide
O[P](O)(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2	I1S	[(1s)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl]phosphonic acid
Cc1[nH+]cc(CO[P](O)(O)=O)c(C[NH2+][C@H]2C[C@H](C[C@H]2C=O)C([O-])=O)c1[O-]	I1T	(1s,3r,4s)-3-formyl-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopentane-1-carboxylic acid
N[C@H](CCC[C@@H](CO)NC(=O)CC[C@@H](N)C(N)=O)C(N)=O	I1V	(2~{r})-2-azanyl-~{n}'-[(2~{s},6~{r})-6,7-bis(azanyl)-1-oxidanyl-7-oxidanylidene-heptan-2-yl]pentanediamide
CC(C)(C)N(C(=O)N([C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N([C@@H](C[C@@H]3CCN(C3=O)[2H])[C@H](O)c4sc5ccccc5n4)[2H])C2(C)C)C(C)(C)C)[2H])[2H]	I1W	(1r,2s,5s)-n-{(1s,2s)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3s)-2-oxo(1-~2~h)pyrrolidin-3-yl]propan-2-yl}-3-{n-[tert-butyl(~2~h)carbamoyl]-3-methyl-l-(n-~2~h)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~h)carboxamide
Cc1ccc(cc1[N+]([O-])=O)C(=O)NCCCCC[n+]2ccccc2\C=N\O	I1X	4-methyl-3-nitro-~{n}-[(2~{e},4~{e})-5-[2-[(oxidanylamino)methyl]pyridin-1-yl]penta-2,4-dienyl]benzamide
OC(=O)C(=O)NCc1ccc(F)cc1F	I1Y	{[(2,4-difluorophenyl)methyl]amino}(oxo)acetic acid
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N)C2(C)C)C(C)(C)C	I1Z	(1r,2s,5s)-3-[n-(tert-butylcarbamoyl)-3-methyl-l-valyl]-n-{(1z,2s)-1-imino-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
C[C@H](NC(=O)[C@H](Cc1ccccc1)C[P@](O)(=O)[C@H](C)NC(=O)CC[C@H](N)C(=O)N2CCC[C@H]2C#N)C(O)=O	I20	(2s)-2-({(2s)-3-[(r)-[(1r)-1-({(4s)-4-amino-5-[(2s)-2-cyanopyrrolidin-1-yl]-5-oxopentanoyl}amino)ethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}amino)propanoic acid
C[C@@]1(N)Cc2cccc(\C=C/C(=NC(=O)c3cc(COC1=O)cc(c3)c4ccccc4C#N)c5ccccc5)c2	I21	2-[(5r)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile
OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	I22	d-altro-hept-2-ulose 7-phosphate
Cc1cc(C)c(c(C)c1)[S](=O)(=O)N2CCC(CC2)C(=O)NC3CCCCCC3	I23	n-cycloheptyl-1-[(2,4,6-trimethylphenyl)sulfonyl]piperidine-4-carboxamide
CCCCOc1nc(NCCN2CCOCC2)c3ncn(Cc4c(F)cccc4F)c3n1	I24	2-butoxy-9-(2,6-difluorobenzyl)-n-(2-morpholin-4-ylethyl)-9h-purin-6-amine
CCc1cc(OCC(C)(C)CN(C)C)cc(c1)[C@@H](Nc2ccc(cc2)C(N)=N)C(O)=O	I25	(2r)-({4-[amino(imino)methyl]phenyl}amino){3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl}acetic acid
CCc1cc(OCC(C)(C)CN(C)C)c(F)c(c1)[C@@H](Nc2ccc(cc2)C(N)=N)C(O)=O	I26	(2r)-[(4-carbamimidoylphenyl)amino]{3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl}ethanoic acid
COC(=O)/C(O)=C/C(=O)C1(CCN(CC1)Cc2cccc(Cl)c2)Cc3ccc(Cl)cc3	I27	methyl (z)-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate
CCOC(=O)c1c(oc2ccc(O)c(CN3CCC(C)CC3)c12)c4ccccc4	I28	ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate
CC1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N3CCN(CCC[S](C)(=O)=O)CC3)c4ccc(Cl)cc4	I29	[(4s,5r)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-dihydro-1h-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone
C[C@@H]1CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@H]3[N@@]4[Co]|5|6(O)(|n7cn([C@H]8O[C@H](CO)[C@@H](O[P](O)(=O)O1)[C@H]8O)c9cc(C)c(C)cc79)|N%10=C(C=C%11N|5=C([C@@H](CCC(N)=O)C%11(C)C)C(=C24)C)[C@@H](\C=C\C(N)=O)[C@](C)(CC(N)=O)C%10=C(C)C%12=N|6[C@]3(C)[C@@](C)(CC(N)=O)[C@@H]%12CCC(N)=O	I2A	hydroxocobalamin
Oc1ccc(C[C@H](C#N)c2ccc(O)cc2Cl)cc1	I2B	(2~{s})-2-(2-chloranyl-4-oxidanyl-phenyl)-3-(4-hydroxyphenyl)propanenitrile
Cc1c(O)nc(CC=O)c(C)c1O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N	I2C	5'-o-[(s)-hydroxy{[2-hydroxy-3,5-dimethyl-6-(2-oxoethyl)pyridin-4-yl]oxy}phosphoryl]guanosine
Clc1cccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4c[nH]nc4)c1	I2D	n-[(3-chlorophenyl)methyl]-n-[4-(1h-pyrazol-4-yl)phenyl]-2-(pyridin-3-yl)acetamide
OC(=O)CCc1ccc2OCOc2c1	I2E	3-(1,3-benzodioxol-5-yl)propanoic acid
CC(=NCCCC[C@H](N)C(O)O)[C@H](O)C[C@H](O)CO	I2F	(2~{s},4~{r},5~{e})-5-[(5~{s})-5-azanyl-6-oxidanyl-hexyl]iminohexane-1,2,4-triol
CCCC[C@H](C)\C=C(C)\C=C\C(O)=O	I2G	(2~{e},4~{e},6~{s})-4,6-dimethyldeca-2,4-dienoic acid
COc1cc(Cc2cnc(N)nc2N)c3C=C[C@@H](Oc3c1OC)C4CC4	I2H	5-{[(2s)-2-cyclopropyl-7,8-dimethoxy-2h-chromen-5-yl]methyl}pyrimidine-2,4-diamine
II	I2I	molecular iodine
NCCOCCO	I2J	2-(2-aminoethoxy)ethan-1-ol
CC(=O)N[C@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]2O)(O[C@@H]1[C@H](O)[C@H](O)CO)C(O)=O	I2K	3-sialyllactose
CC1=C(CC(O)=O)C(=O)Oc2c(C)c(OCc3cccc(c3)C(F)(F)F)ccc12	I2L	2-[4,8-dimethyl-2-oxidanylidene-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]ethanoic acid
CCC(C)(C)[C@H](N)C(O)=O	I2M	3-methyl-l-alloisoleucine
Fc1cc(Cl)cc(CN(C(=O)Cc2cncc3ccccc23)c4ccc(cc4)c5c[nH]cn5)c1	I2N	n-[(3-chloro-5-fluorophenyl)methyl]-n-[4-(1h-imidazol-4-yl)phenyl]-2-(isoquinolin-4-yl)acetamide
Cc1ccc(cc1c2ccc3c(NC(=O)C34CCCC4)c2)C(=O)NC5CC5	I2O	n-cyclopropyl-4-methyl-3-(2'-oxo-1',2'-dihydrospiro[cyclopentane-1,3'-indol]-6'-yl)benzamide
O[C@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H]1O[P](O)(O)=O	I2P	d-myo-inositol-2,4,5-triphosphate
CC1=C(Nc2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3	I2Q	3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1h-quinolin-4-one
OC(=O)\C(=C\c1cn(c2ccccc2)c3ccccc13)C#N	I2R	(e)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid
Cc1ccc(cc1)[S](=O)(=O)n2cc3CCNC4=CC(=NCc5ccc(Cl)cc5)C(=O)c2c34	I2S	(7z)-7-{[(4-chlorophenyl)methyl]imino}-1-(4-methylbenzene-1-sulfonyl)-3,4,5,7-tetrahydropyrrolo[4,3,2-de]quinolin-8(1h)-one
CN1C=C([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N(CC[C@H](N)C(O)=O)C1=O	I2T	(2~{s})-2-azanyl-4-[5-[(2~{s},3~{r},4~{s},5~{r})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-3-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid
NC(=O)n1c(O)c(C(=O)c2sccc2)c3cc(Cl)ccc13	I2U	5-chloranyl-2-oxidanyl-3-thiophen-2-ylcarbonyl-indole-1-carboxamide
N[C@H]1C[C@H](C[C@@H]1CF)C(O)=O	I2V	(1s,3s,4s)-3-amino-4-(fluoromethyl)cyclopentane-1-carboxylic acid
Clc1cccc(c1)N2CCN(CC2)C(=O)CSc3n[nH]cn3	I2W	2-((4h-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one
Oc1cc(ncn1)C(F)F	I2X	6-(difluoromethyl)pyrimidin-4-ol
CN[C@@H]1[C@@H](N)N(Cc2ccccc2)C(=O)NC1=O	I2Z	6-amino-1-benzyl-5-(methylamino)pyrimidine-2,4(1h,3h)-dione
C\C(=N/NC(=O)c1cc(Br)ccc1O)c2[nH]c3ccccc3n2	I30	n'-[(1e)-1-(1h-benzimidazol-2-yl)ethylidene]-5-bromo-2-hydroxybenzohydrazide
CCOc1cc(ccc1C2=N[C@@](C)(c3ccc(Cl)cc3)[C@](C)(N2)c4ccc(Cl)cc4)C(C)(C)C	I31	(4s,5r)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1h-imidazole
CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(C#N)c(I)c12	I32	4-{[(2s)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iodo-1h-indole-2-carbonitrile
Clc1cccc2cc(sc12)C(=O)N[C@H]3CN4CCC3CC4	I33	7-chloro-n-(quinuclidin-3-yl)benzo[b]thiophene-2-carboxamide
COc1cc(OC)c(NC(=O)Nc2cc(C)on2)cc1Cl	I34	n-(5-chloro-2,4-dimethoxyphenyl)-n'-(5-methyl-3-isoxazolyl)-urea
CCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC	I35	[(2~{r})-2-butanoyloxy-3-[oxidanyl-[(2~{r},3~{r},5~{s},6~{r})-2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] butanoate
C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(N)=O)NC(=O)CC[C@@H](N)C(N)=O)C(O)=O	I36	(2~{r})-2-[[(2~{s},6~{r})-6,7-bis(azanyl)-2-[[(4~{r})-4,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-7-oxidanylidene-heptanoyl]amino]propanoic acid
Nc1ccc(cc1F)C(=O)NC2(CCCCC2)C(=O)NCC#N	I37	4-amino-n-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-3-fluorobenzamide
C[C@@H](NC(=O)CCS)C(O)=O	I38	n-(3-mercaptopropanoyl)-d-alanine
Cc1ccccc1c2c(N)c(cc[n+]2[O-])C(=O)c3ccc(F)cc3F	I39	[3-amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-difluorophenyl)methanone
O=Cc1c[nH]c2ccccc12	I3A	1h-indole-3-carbaldehyde
Cc1ncc(CO[P](O)(O)=O)c(CNCCCCC(O)=O)c1O	I3B	5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid
Nc1c(I)c(C(O)=O)c(I)c(C(O)=O)c1I	I3C	5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
N[C@@H](Cc1c[nH]c2cc(F)c(F)cc12)C(O)=O	I3D	5,6-difluoro-tryptophan
CCC(=O)c1ccc(CC)cc1	I3E	1-(4-ethylphenyl)propan-1-one
COc1ccc(Nc2cc(ncn2)n3cc(cn3)C(=O)N4CC[C@@H](O)C4)cc1	I3F	[1-[6-[(4-methoxyphenyl)amino]pyrimidin-4-yl]pyrazol-4-yl]-[(3r)-3-oxidanylpyrrolidin-1-yl]methanone
NC(=O)c1nc(nc2N(CCc3ccc(Cl)c(Cl)c3)C(=O)Nc12)c4cccc(O)c4	I3H	9-[2-(3,4-dichlorophenyl)ethyl]-2-(3-hydroxyphenyl)-8-oxidanylidene-7~{h}-purine-6-carboxamide
OC(=O)[C@H](Cc1ccc(O)cc1)[N+]#[C-]	I3J	(2s)-3-(4-hydroxyphenyl)-2-isocyanopropanoic acid
COc1cc2nccc(Oc3ccc4oc(Nc5ccc(Cl)cc5)nc4c3)c2cc1OC	I3K	n-(4-chlorophenyl)-5-[(6,7-dimethoxyquinolin-4-yl)oxy]-1,3-benzoxazol-2-amine
N[C@@H](CSCC=C)C(O)=O	I3L	allyl-cysteine
I[I-]I	I3M	tri-iodode anion
COc1ccc2n(Cc3ccccc3)c(C)c(CC(O)=O)c2c1	I3N	1-benzyl-5-methoxy-2-methyl-1h-indol-3-yl)-acetic acid
COc1ccc2c([nH]c3[C@H](CC(C)C)N4[C@@H](Cc23)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C4=O)c1	I3O	tert-butyl 3-[(2s,5s,8s)-14-methoxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate
O[C@@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O[P](O)(O)=O	I3P	d-myo-inositol-1,4,5-triphosphate
NCCOCCNC(=O)[C@@H]1CCNC(=O)\C=C\C(=O)[N@]2CCC[C@H](C2)C(=O)N[C@@H](Cc3occc3)C(=O)NCc4ccccc4CC(=O)N1	I3Q	(4s,7r,11s,13e,19s)-n-[2-(2-aminoethoxy)ethyl]-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2h-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide
ClCC(=O)N1N=C(C[C@@H]1c2cccc3nccnc23)c4ccccc4	I3R	2-chloro-1-[(5r)-3-phenyl-5-(quinoxalin-5-yl)-4,5-dihydro-1h-pyrazol-1-yl]ethan-1-one
O[C@@H]1[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O)[C@H]1O[P](O)(O)=O	I3S	(1s,3s,4s)-1,3,4-triphospho-myo-inositol
CC(C)C[C@@H]1N2[C@@H](Cc3c1[nH]c4cc(OC5CCCC5)ccc34)C(=O)N[C@@H](Cc6ccccc6)C2=O	I3T	(2s,5s,8s)-14-cyclopentyloxy-2-(2-methylpropyl)-5-(phenylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione
NCCCCCN(O)C(=O)CCC(O)=O	I3U	4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoic acid
CC1=C(N)C(=O)NC(=O)N1	I3V	5-azanyl-6-methyl-1~{h}-pyrimidine-2,4-dione
NCCOCCNC(=O)[C@@H]1CCNC(=O)/C=C/C(=O)[N@@]2CCC[C@@](C2)(Cc3ccccc3)C(=O)N[C@@H](Cc4ccc(cc4)c5ccccc5)C(=O)NCc6ccccc6CC(=O)N1	I3X	(4s,7s,11r,13e,19s)-n-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[([1,1'-biphenyl]-4-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2h-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide
O[V]1(O)Oc2cccc3ccc[n+]1c23	I3Y	2,2-bis($l^{1}-oxidanyl)-3-oxa-1$l^{4}-aza-2$l^{4}-vanadatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaene
Ic1cccc(CNc2c3CCCCc3nc4ccccc24)c1	I40	9-(3-iodobenzylamino)-1,2,3,4-tetrahydroacridine
COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CC(O)=O)Cc2ccccc2	I41	2-[[2-[[(2s)-3-(3h-imidazol-4-yl)-1-methoxy-1-oxo-propan-2-yl]amino]-2-oxo-ethyl]-(phenylmethyl)amino]ethanoic acid
O[V]([O-])([O-])=O	I42	hydroxy(dioxido)oxovanadium
COC1=NC(=O)N(C)C(=C1C)C=C(CO)CO	I43	6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-4-methoxy-1,5-dimethylpyrimidin-2(1h)-one
NCCOCCNC(=O)[C@@H]1CCNC(=O)/C=C/C(=O)[N@@]2CCC[C@@](C2)(Cc3ccccc3)C(=O)N[C@@H](Cc4ccc(cc4)C(=O)c5ccccc5)C(=O)NCc6ccccc6CC(=O)N1	I44	(4s,7s,11r,13e,19s)-n-[2-(2-aminoethoxy)ethyl]-4-[(4-benzoylphenyl)methyl]-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2h-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide
CNC(=O)c1ccc(C)c(c1)N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C	I45	3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2h)-yl}-n,4-dimethylbenzamide
Fc1ccc(cc1)c2c[nH]nc2c3ccnc(F)c3	I46	2-fluoro-4-[4-(4-fluorophenyl)-1h-pyrazol-3-yl]pyridine
OCC(=O)N1CCC(CC1)c2n[nH]c(c3ccc(Cl)cc3)c2c4ccncn4	I47	2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1h-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol
Cc1cc(N[S](=O)(=O)c2ccccc2)cc(OCCNc3cc[nH+]cc3)c1	I48	n-{3-methyl-5-[2-(pyridin-4-ylamino)-ethoxy]-phenyl}-benzenesulfonamide
NC(=N)NC(=N)NCCc1ccc(I)c(Cl)c1	I49	1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)ethyl]guanidine
NC(=O)c1cccc(Cn2c3CCCCCc3c4cccc(C(O)=O)c24)c1	I4A	5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid
CC(C)Cc1ccccc1	I4B	isobutylbenzene
O[C@H]1[C@H](O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H]1O	I4D	d-myo-inositol-4-phosphate
NCCOCCNC(=O)[C@@H]1CCNC(=O)/C=C/C(=O)[N@@]2CCC[C@@](C2)(Cc3ccccc3)C(=O)N[C@@H](Cc4occc4)C(=O)NCc5ccccc5CC(=O)N1	I4F	(4s,7s,11r,13e,19s)-n-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2h-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide
CC(C)CNCC(O)=O	I4G	n-(2-methylpropyl)glycine
CCNC(=O)c1ccc(C)c(c1)[N+]([O-])=O	I4H	~{n}-ethyl-4-methyl-3-nitro-benzamide
CC(C)[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3ncccc3O)[C@@H](C)OC1=O	I4I	3-hydroxy-n-[(2r,5r,6s,9s,10s,11r)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-(propan-2-yl)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]pyridine-2-carboxamide
OC(=O)C[C@@](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O)C(O)=O	I4L	(2~{s})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid
CN1CCCCN2c3ccncc3Oc4ccc(OCCOCC1)cc24	I4M	8-methyl-2,5,20-trioxa-8,13,17-triazatetracyclo[11.10.2.014,19.021,25]pentacosa-1(24),14(19),15,17,21(25),22-hexaene
N[C@@H](Cc1cn(cn1)[V]([O-])([O-])([O-])=O)C(O)=O	I4O	histidine oxo-vanadium complex
O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O	I4P	(1s,3r,4r,6s)-1,3,4,6-tetrapkisphosphate
CCOC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1	I4Q	ethyl (2~{s})-2-benzamido-5-carbamimidamido-pentanoate
NCCOCCNC(=O)[C@@H]1CCNC(=O)\C=C\C(=O)[N@@]2CCC[C@@](C2)(Cc3ccccc3)C(=O)N[C@@H](Cc4ccc(cc4)c5ccc(cc5)C(CC(O)=O)CC(O)=O)C(=O)NCc6ccccc6CC(=O)N1	I4R	3-(4'-{[(4s,7s,11r,13e,19s)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2h-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)pentanedioic acid
CC1=NC(=O)C(=NN1)C	I4S	3,6-dimethyl-2~{h}-1,2,4-triazin-5-one
CC(C)OC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	I4U	4-isopropyl, uridine-5'-monophosphate
NCCOCCNC(=O)[C@@H]1CCNC(=O)\C=C\C(=O)[N@@]2CCC[C@@](C2)(Cc3ccccc3)C(=O)N[C@@H](Cc4ccc(cc4)c5ccc(CC(C(O)=O)C(O)=O)cc5)C(=O)NCc6ccccc6CC(=O)N1	I4V	[(4'-{[(4s,7s,11r,13e,19s)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2h-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)methyl]propanedioic acid
CC(C)c1ccc2n3cnnc3sc2c1	I4X	6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
COc1cc(O)c(cc1[S](O)(=O)=O)C(=O)c2ccccc2	I4Y	sulisobenzone
NCCOCCNC(=O)[C@@H]1CCNC(=O)\C=C\C(=O)[N@@]2CCC[C@@](C2)(Cc3ccccc3)C(=O)N[C@@H](Cc4ccc(cc4)c5ccc(cc5)C#CC(O)=O)C(=O)NCc6ccccc6CC(=O)N1	I4Z	3-(4'-{[(4s,7s,11r,13e,19s)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2h-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)prop-2-ynoic acid
NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccc2)ccc1Cl	I50	n-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide
CC1=C(NC(=O)NC1=O)C=C(CO)CO	I51	6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-5-methylpyrimidine-2,4(1h,3h)-dione
CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N(CCN3CCOCC3)[C@H](C(C)C)C(=O)NO	I52	n-{4-[(1-hydroxycarbamoyl-2-methyl-propyl)-(2-morpholin-4-yl-ethyl)-sulfamoyl]-4-pentyl-benzamide
OCCn1c(CNCCCNc2[nH]c3ccccc3n2)cc4c(Cl)cc(Cl)cc14	I53	2-[2-[[3-(1~{h}-benzimidazol-2-ylamino)propylamino]methyl]-4,6-bis(chloranyl)indol-1-yl]ethanol
CC(C)C[C@H](NC(=O)OCc1ccccc1Cl)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	I54	(1s,2s)-2-[(n-{[(2-chlorophenyl)methoxy]carbonyl}-l-leucyl)amino]-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
NCC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1N=C2N[C@@H]3[C@H](O)CNC(=O)[C@H]3N2	I55	[(2~{r},3~{r},4~{s},5~{r},6~{r})-6-[(~{e})-[(3~{a}~{s},7~{r},7~{a}~{s})-7-oxidanyl-4-oxidanylidene-3,3~{a},5,6,7,7~{a}-hexahydro-1~{h}-imidazo[4,5-c]pyridin-2-ylidene]amino]-5-(2-azanylethanoylamino)-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl] carbamate
Cc1cc(ccc1c2ccc(C[C@@H]3NC(=O)[C@@]4(CCC[N@](C4)C(=O)/C=C/C(=O)NCC[C@H](NC(=O)Cc5ccccc5CNC3=O)C(=O)NCCOCCN)Cc6ccccc6)cc2)C(O)=O	I56	4'-{[(4s,7s,11r,13e,19s)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2h-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}-2-methyl[1,1'-biphenyl]-4-carboxylic acid
CC(C)C(=O)N[C@H]1[C@@H](OC(=C[C@@H]1n2cc(nn2)c3ccccc3)C(O)=O)[C@H](O)[C@H](O)CO	I57	2,6-anhydro-3,4,5-trideoxy-5-[(2-methylpropanoyl)amino]-4-(4-phenyl-1h-1,2,3-triazol-1-yl)-d-glycero-d-galacto-non-2-en onic acid
CC(=N)NCC[C@@H](F)C[C@H](N)C(O)=O	I58	4r-fluoro-n6-ethanimidoyl-l-lysine
O[C@H](c1cccc2ccccc12)[P](O)(O)=O	I59	hydroxy(1-naphthyl)methylphosphonic acid
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CI)[C@@H](O)[C@H]2O	I5A	5'-deoxy-5'-iodocytidine
COc1cc2c([nH]nc2C(=O)N3CCN(C)CC3)cc1c4ccncc4	I5B	(5-methoxy-6-pyridin-4-yl-1~{h}-indazol-3-yl)-(4-methylpiperazin-1-yl)methanone
NC1=NC(=O)N(C=C1I)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	I5C	5-iodo-2'-deoxy-cytidine-5'-monophosphate
NC(=O)CSc1nc(N)c(C#N)c(c2ccc(OCC3CC3)cc2)c1C#N	I5D	2-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylethanamide
NCCOCCNC(=O)[C@@H]1CCNC(=O)CCC(=O)[N@@]2CCC[C@@](C2)(Cc3ccccc3)C(=O)N[C@@H](Cc4ccc(cc4)c5ccc(CCC(O)=O)cc5)C(=O)NCc6ccccc6CC(=O)N1	I5E	3-(4'-{[(4s,7s,11r,19s)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,20,21,22-icosahydro-2h-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)propanoic acid
Oc1ccc2n3cnnc3sc2c1	I5F	[1,2,4]triazolo[3,4-b][1,3]benzothiazol-6-ol
COc1cc2c(Cl)nccc2cc1C(=O)N[C@H]([C@H]3C[C@H](O)CN3)c4ccc(C#N)c(Cl)c4	I5G	1-chloranyl-~{n}-[(~{s})-(3-chloranyl-4-cyano-phenyl)-[(2~{r},4~{s})-4-oxidanylpyrrolidin-2-yl]methyl]-7-methoxy-isoquinoline-6-carboxamide
O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1	I5H	(5s)-5-(1h-indol-3-ylmethyl)imidazolidine-2,4-dione
S=C=Nc1ccc2oc(cc2c1)C3=NCCN3	I5I	2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1h-imidazole
Cc1cccc(C[C@@H]2NC(=O)[C@@]3(CCC[N@](C3)C(=O)\C=C\C(=O)NCC[C@H](NC(=O)Cc4ccccc4CNC2=O)C(=O)NCCOCCN)Cc5ccccc5)c1	I5J	(4s,7s,11r,13e,19s)-n-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(3-methylphenyl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2h-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide
Cc1[nH]c(c2CCCCC(=O)c12)c3cccc(N)c3	I5K	1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2~{h}-cyclohepta[c]pyrrol-4-one
CC(\C=O)=C\C=C/c1cccc2c1oc3ccc(O)cc23	I5L	(2~{z},4~{z})-2-methyl-5-(8-oxidanyldibenzofuran-4-yl)penta-2,4-dienal
CC(C)(CO[P](=O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@H]4CCCN4	I5M	5'-deoxy-5'-({(2s)-2-({2-[(n-{(2r)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2s)-pyrrolidin-2-yl]ethanesulfonyl}amino)adenosine
Cc1cc(cc(C)n1)c2cc3[nH]nc(N[C@@H]4CCNC[C@H]4F)c3cc2C5CC5	I5N	5-cyclopropyl-6-(2,6-dimethylpyridin-4-yl)-~{n}-[(3~{r},4~{r})-3-fluoranylpiperidin-4-yl]-1~{h}-indazol-3-amine
Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2c4cc[n+](Cc5ccc(cc5)[N+]([O-])=O)cc4	I5O	{(1r)-2-[(3,5-dimethyl-2h-pyrrol-2-ylidene-kappan){1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl}methyl]-3,5-dimethylpyrrol-1-ido-kappan}difluoridoboron(1+)
O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O	I5P	inositol-(1,3,4,5,6)-pentakisphosphate
CC[C@H](O)CO	I5Q	(2s)-butane-1,2-diol
O=C1Nc2ncccc2N[C@@H]1Cc3c[nH]c4ccccc34	I5R	(2r)-2-(1h-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2h)-one
Clc1ccc(COCCNCCN[S](=O)(=O)c2cccc3cnccc23)cc1	I5S	isoquinoline-5-sulfonic acid (2-(2-(4-chlorobenzyloxy)ethylamino)ethyl)amide
O=C1CC2(CCN(CC2)C(=O)N[C@H]3C[C@@H]3c4ccccc4)Oc5ccccc15	I5T	4-oxidanylidene-n-[(1s,2r)-2-phenylcyclopropyl]spiro[3h-chromene-2,4'-piperidine]-1'-carboxamide
NC[C@H](COCc1cccc(NC(=N)c2sccc2)c1)OCc3cccc(c3)N=C(N)c4sccc4	I5U	n',n'-{[(2r)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide
Cc1ccc(cc1c2cc(\C=C\C(O)=O)ccc2O)c3ccccc3	I5W	(~{e})-3-[3-(2-methyl-5-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid
CSCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)c3[nH]c4ccccc4n3	I5X	~{n}-[(1~{s})-1-(1~{h}-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{h}-indole-2-carboxamide
NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CCCC(=O)Nc5ccc(C[C@@H](N[S](=O)(=O)c6ccccc6)C(=O)N2)cc5)CC4)cc3)cc1	I5Y	(6s,9r,20r,23s)-n-{[4-(aminomethyl)phenyl]methyl}-20-[(benzenesulfonyl)amino]-3,13,21-trioxo-2,6,9,14,22-pentaazatetracyclo[23.2.2.2~6,9~.2~15,18~]tritriaconta-1(27),15,17,25,28,30-hexaene-23-carboxamide
O=C1NC(=O)C=C(N1)C2CC2	I5Z	6-cyclopropyl-1h-pyrimidine-2,4-dione
NCCCC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1N=C2N[C@@H]3[C@H](O)CNC(=O)[C@H]3N2	I60	[(2~{r},3~{r},4~{s},5~{r},6~{r})-6-[(~{e})-[(3~{a}~{s},7~{r},7~{a}~{s})-7-oxidanyl-4-oxidanylidene-3,3~{a},5,6,7,7~{a}-hexahydro-1~{h}-imidazo[4,5-c]pyridin-2-ylidene]amino]-5-(4-azanylbutanoylamino)-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl] carbamate
C[C@H](CCCOC(C)=O)C1=C(C)C[C@@H]2OC(=O)[C@@]3(C[C@@]45[C@H](C)C[C@H]6OC(=O)C(=C)[C@@H]6CC4=C(C)[C@@H]3[C@H]5OC(C)=O)[C@@H]2[C@H]1O	I61	inulanolide a
CCN(CC)/C=C/CNC(=O)c1ccc(C)c(c1)[N+]([O-])=O	I62	n-[(2e)-3-(diethylamino)prop-2-en-1-yl]-4-methyl-3-nitrobenzamide
CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3	I63	{3-[(1r)-3-(3,4-dimethoxyphenyl)-1-({[(2s)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
CCC(=O)N(CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C	I64	benzyl [(2s)-1-({(2s)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-4-methyl-1-oxopentan-2-yl}amino)-3-methyl-1-oxobutan-2-yl]carbamate (non-preferred name)
CCC(=O)N(CCC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)OC(C)(C)C	I65	benzyl [(2s,3r)-1-({(2s)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)
CCOC(=O)c1c(oc2ccc(O)c(CN3CCCC3)c12)c4ccccc4	I66	ethyl 5-hydroxy-2-phenyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxylate
CCc1c(C#N)c(SCc2ccc(CNC(=O)CN)cc2)nc(N3CCCN(C)CC3)c1C#N	I67	n-{[4-({[3,5-dicyano-4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)pyridin-2-yl]sulfanyl}methyl)phenyl]methyl}glycinamide
CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O	I68	n-(tert-butylcarbamoyl)-3-methyl-l-valyl-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-l-leucinamide
CC(C)(C)NC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C(C)(C)C	I69	(6s)-5-{(2s)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl}-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-5-azaspiro[2.4]heptane-6-carboxamide (non-preferred name)
COc1cc2cc[nH]c2cc1c3ccncc3	I6A	5-methoxy-6-pyridin-4-yl-1~{h}-indole
CCN1CCN(CC1)Cc2cc(NC(=O)c3ccc(C)c(c3)c4ccc5nc(NC(=O)C6CC6)cn5n4)cc(c2)C(F)(F)F	I6C	3-{(4s)-2-[(cyclopropanecarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}-n-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-4-methylbenzamide
Cc1ccc2sc3nncn3c2c1	I6D	7-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
COc1ccc(O)c2nc(C)c(C)nc12	I6G	8-methoxy-2,3-dimethylquinoxalin-5-ol
COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC	I6H	dexverapamil
NC1=NC(=O)c2n(CCCCc3ccc(c(F)c3)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)ccc2N1	I6I	n-{4-[4-(2-amino-4-oxo-1,4-dihydro-5h-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-d-gamma-glutamyl-l-gamma-glutamyl-d-glutamic acid
CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C@H](C(F)F)C(O)=O	I6J	(2s)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid
Cl[Au@-]12[n+]3cccnc3c4nc(nc(c5nccc[n+]15)[n+]24)c6ncccn6	I6K	2,4,6-tris (2-pyrimidyl)-1,3,5-triazine gold(iii) complex
CCCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)c3[nH]c4ccccc4n3	I6L	~{n}-[(1~{s})-1-(1~{h}-benzimidazol-2-yl)pentyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{h}-indole-2-carboxamide
NC(=N)NC[C@H]1Cc2cc(CN3CCC[C@@H]3CO)ccc2[C@@H]1NC(=O)C(=O)Nc4ccc(Cl)c(F)c4	I6M	n~1~-[(1r,2r)-2-(carbamimidamidomethyl)-5-{[(2r)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2,3-dihydro-1h-inden-1-yl]-n~2~-(4-chloro-3-fluorophenyl)ethanediamide
C1CCC(CC1)Cn2cc(nc2[C@@H]3CCCN3)c4ccccc4	I6O	1-(cyclohexylmethyl)-4-phenyl-2-[(2s)-pyrrolidin-2-yl]-1h-imidazole
O[P](O)(=O)O[C@@H]1[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O	I6P	inositol 1,2,3,4,5,6-hexakisphosphate
N[C@@H]1CCN(C1)Cc2ccc3[C@H](NC(=O)C(=O)Nc4ccc(Cl)c(F)c4)[C@@H](CNC(N)=N)Cc3c2	I6Q	n~1~-[(1r,2r)-5-{[(3r)-3-aminopyrrolidin-1-yl]methyl}-2-(carbamimidamidomethyl)-2,3-dihydro-1h-inden-1-yl]-n~2~-(4-chloro-3-fluorophenyl)ethanediamide
CCC1=CC(=O)NC(=O)N1	I6R	6-ethyl-1h-pyrimidine-2,4-dione
CCCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)Nc3ccccc3	I6S	3,6,6-trimethyl-4-oxidanylidene-~{n}-[(2~{s})-1-oxidanylidene-1-phenylazanyl-hexan-2-yl]-5,7-dihydro-1~{h}-indole-2-carboxamide
CN1CCC[C@H]1COc2nc3CN(CCc3c(n2)N4CC[C@@H](C=O)[C@@H](O)C4)c5cccc6cccc(Cl)c56	I6T	(3r,4r)-1-[7-(8-chloronaphthalen-1-yl)-2-{[(2s)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde
N[S](=O)(=O)c1ccc(NC(=O)N2C[C@@H]3N(CCc4ccccc34)C(=O)C2)cc1	I6U	(11~{b}~{r})-4-oxidanylidene-~{n}-(4-sulfamoylphenyl)-3,6,7,11~{b}-tetrahydro-1~{h}-pyrazino[2,1-a]isoquinoline-2-carboxamide
CCOC(=O)c1ccc(nc1)c2ccc(cn2)C(O)=O	I6W	ethyl 5'-formyl[2,2'-bipyridine]-5-carboxylate
CCN1C=C(C=C(C)C1=O)[C@@]2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cncc(c5)C#CC	I6X	5-{(1r)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-1h-isoindol-1-yl}-1-ethyl-3-methylpyridin-2(1h)-one
C1CN(CCN1)CCn2ccc3cc(ccc23)c4ccncc4	I6Y	1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole
Cc1c([nH]c2CC(C)(C)CC(=O)c12)C(=O)N[C@@H](CCC3CC3)C(=O)Nc4ccccc4	I6Z	~{n}-[(2~{s})-4-cyclopropyl-1-oxidanylidene-1-phenylazanyl-butan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{h}-indole-2-carboxamide
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C2(C)C)C(C)(C)C	I70	(1r,2s,5s)-n-{(2s,3r)-4-amino-3-hydroxy-4-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[n-(tert-butylcarbamoyl)-3-methyl-l-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CCNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C	I71	(1r,2s,5s)-3-[n-(tert-butylcarbamoyl)-3-methyl-l-valyl]-n-{(2s,3r)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C	I72	(1~{r},3~{s},5~{z})-5-[(2~{e})-2-[(4~{a}~{r},5~{s},9~{a}~{s})-4~{a}-methyl-5-[(2~{r})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{h}-benzo[7]annulen-1-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@@H]4CCNC[C@H]4O)nc12	I73	(3s,4s)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]4CCNC[C@@H]4O)nc12	I74	(3r,4r)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
COc1cc(ccc1O)C(C)=O	I75	1-(4-hydroxy-3-methoxyphenyl)ethanone
CC(C)n1nc(c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)c5c(N)ncnc15	I76	3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
NNC(=O)c1ccc(nc1)c2ccc(cn2)C(N)=O	I77	5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide
C[C@@H](NC(=O)C(O)=O)C(O)=O	I78	(2~{r})-2-(carboxycarbonylamino)propanoic acid
Cc1sc2ccc(Cl)cc2c1Cn3cc(CC(O)=O)c4ccc(cc34)c5cc(N)cc(N)c5	I79	{1-[(5-chloro-2-methyl-1-benzothiophen-3-yl)methyl]-6-(3,5-diaminophenyl)-1h-indol-3-yl}acetic acid
N[S](=O)(=O)c1cc(Cl)c(Cl)c(c1)[S](N)(=O)=O	I7A	4,5-dichlorobenzene-1,3-disulfonamide
Nc1cc(Cl)c(cc1[S](N)(=O)=O)[S](N)(=O)=O	I7B	4-amino-6-chlorobenzene-1,3-disulfonamide
Nc1cc(c(cc1[S](N)(=O)=O)[S](N)(=O)=O)C(F)(F)F	I7C	4-amino-6-(trifluoromethyl)benzene-1,3-disulfonamide
COC(C)(C)CCC(=O)\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)OC	I7D	(6~{e},8~{e},10~{e},12~{e},14~{e},16~{e},18~{e},20~{e},22~{e},24~{e},26~{e},28~{e})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one
CC(C)(C)c1ccccc1	I7E	tert-butylbenzene
N[C@@H](COO)C(O)=O	I7F	o-hydroxy-l-serine
CCCCC\C=C\C(=O)SCCNC(C)=O	I7G	~{s}-(2-acetamidoethyl) (~{e})-oct-2-enethioate
O[C@H]1CN(CC[C@H]1C=O)c2nc(OCC34CCCN3CCC4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67	I7H	(3r,4r)-1-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1h-pyrrolizin-7a(5h)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde
CC[C@@H](N1c2cc(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6)c7ccc(O)c(OC)c7	I7I	[[(2~{s},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{s})-5-[5-[(1~{r})-1-(3-methoxy-4-oxidanyl-phenyl)propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{h}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
CC(C)OC(=O)N1CCC(CC1)Oc2ncnc3n(ncc23)c4ccc(cc4F)[S](C)(=O)=O	I7J	propan-2-yl 4-[1-(2-fluoranyl-4-methylsulfonyl-phenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
OC(=O)C1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O	I7K	1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-4-carboxylic acid
OC(=O)Cc1ccc2ccccc2c1	I7L	2-naphthalen-2-ylethanoic acid
COc1nc(O[C@H]2CCc3c2cccc3c4cccc(C(=O)Nc5ccc(CNC[C@@H]6CCC(=O)N6)cn5)c4C)c(C)cc1CNC[C@@H]7CCC(=O)N7	I7M	3-[(1~{s})-1-[6-methoxy-3-methyl-5-[[[(2~{s})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]oxy-2,3-dihydro-1~{h}-inden-4-yl]-2-methyl-~{n}-[5-[[[(2~{s})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]benzamide
OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O)C(O)=O	I7N	n-[(3r)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-l-aspartic acid
OC(=O)Cn1ccc2ccccc12	I7O	2-indol-1-ylethanoic acid
O[P](O)(=O)O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O	I7P	(1r,2r,3s,4s,5r,6s)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
COc1ccc(CN(CC[C@]2(CCOC(C)(C)C2)C(C)C)C(=O)c3occc3)cc1	I7Q	n-{2-[(4r)-2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}-n-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CN1CCN(CC1)C(=N)c2ccc(cc2)C3=NO[C@H](CN4CCN(CC4)CC(O)=O)C3	I7R	(4-{[(5s)-3-{4-[(e)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
Cc1ccc(C(O)=O)c(n1)C(O)=O	I7S	6-methylpyridine-2,3-dicarboxylic acid
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(I)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O	I7T	7-iodotetracycline
CN1C(=O)NC(=O)c2[nH]cnc12	I7U	3-methyl-7~{h}-purine-2,6-dione
OC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O	I7V	(3r)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid
OC(=O)c1ccc2cc(F)ccc2c1	I7W	6-fluoranylnaphthalene-2-carboxylic acid
OC(=O)CCCCCn1ccnc1	I7X	6-imidazol-1-ylhexanoic acid
COC[C@@H](CCO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@H]45)[C@@H]3CC=C2C1)CO[C@@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O	I7Y	(2r)-2-(methoxymethyl)-4-{[(25r)-spirost-5-en-3beta-yl]oxy}butyl 4-o-alpha-d-glucopyranosyl-beta-d-glucopyranoside
Nc1cc(Cl)ccc1C#N	I7Z	2-azanyl-4-chloranyl-benzenecarbonitrile
CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)COc4ccc(OC(F)(F)F)cc4	I80	(1r,2s,5s)-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-{[4-(trifluoromethoxy)phenoxy]acetyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
COc1cccc(CN2CCC(CC2)C(N)=O)c1	I81	1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CNc1ncnc2c([nH]nc12)c3ccccc3	I82	~{n}-methyl-3-phenyl-2~{h}-pyrazolo[4,3-d]pyrimidin-7-amine
CN[Pt](Cl)(Cl)N(C)C	I83	bis(chloranyl)-(dimethylamino)-(methylamino)platinum
Cc1ccccc1CC(=O)Nc2cc(C)c(c(C)c2)[S](=O)(=O)NCC(O)=O	I84	[2,6-dimethyl-4-(2-o-tolyl-acetylamino)-benzenesulfonyl]-glycine
FC(F)(F)c1cccc(c1)C(=O)Nc2cc(ccn2)c3[nH]c4c(c3)C(=O)NC[C@@]45CCCNC5	I85	n-{4-[(3s)-4'-oxo-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridin]-2'-yl]pyridin-2-yl}-3-(trifluoromethyl)benzamide
CC(C)N(C)[S](=O)(=O)N1CCO[C@@H](C)C1	I87	(2s)-n,2-dimethyl-n-(propan-2-yl)morpholine-4-sulfonamide
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCCCO	I88	methyl (2~{s})-2-[[(2~{s})-2-[[(2~{s},3~{r})-3-azanyl-2,7-bis(oxidanyl)heptanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CC1(C)CN(C(=O)NCC2CC2)C1(C)C	I8A	n-(cyclopropylmethyl)-2,2,3,3-tetramethylazetidine-1-carboxamide
Cc1ccc(c2ccccc12)[S](=O)(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc3ccccc3)C(O)=N	I8B	(2~{s})-2-[[(2~{s})-4-azanyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanoyl]amino]-3-phenyl-propanimidic acid
Clc1ccc(cc1)C(=O)N2CCSCC2	I8D	(4-chlorophenyl)(thiomorpholin-4-yl)methanone
CCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1	I8E	tetrahydrocannabivarin
OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCCN2C(=O)CCC3CCCCC3	I8F	(2~{s})-2-[[(2~{s})-1-(3-cyclohexylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
Fc1ccc(OCC(=O)N2CCCC2)cc1	I8G	2-(4-fluorophenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C	I8H	(1~{r},2~{s},5~{s})-3-[(2~{s})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{n}-[(2~{s},3~{r})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CC1(CC1)[S](=O)(=O)N2CCC=C(F)C2	I8J	5-fluoro-1-(1-methylcyclopropane-1-sulfonyl)-1,2,3,6-tetrahydropyridine
C[C@H](CCC(=O)N1CCC(CC1)Oc2ccc(cc2)[BH](O)O)[C@H]3CC[C@H]4[C@@H]5[C@@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C	I8K	[4-[1-[(4~{r})-4-[(3~{r},5~{s},7~{s},8~{r},9~{s},10~{s},13~{r},14~{s},17~{r})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{h}-cyclopenta[a]phenanthren-17-yl]pentanoyl]piperidin-4-yl]oxyphenyl]-bis(oxidanyl)-$l^{4}-borane
O[C@H]1OCC=C2OC(=O)C=C12	I8L	(4~{s})-4-oxidanyl-4,6-dihydrofuro[3,2-c]pyran-2-one
Oc1ccccc1CN2CCOCC2	I8M	2-[(morpholin-4-yl)methyl]phenol
COc1cc(CCc2sc3cc(C)ccc3n2)cc(OC)c1OC	I8N	6-methyl-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole
O[P](O)(=O)O[C@H]1[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	I8P	(1r,3s,4r,5s,6r)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]
Nc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)[S](O)(=O)=O	I8Q	4-amino-3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
COc1ccc(CCc2sc3c(OC)c(OC)c(OC)cc3n2)cc1O	I8R	2-methoxy-5-[2-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)ethyl]phenol
NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[C@@H](Cc3ccc(O)cc3)C(O)=O	I8T	(2s)-2-[(2-azanyl-4-oxidanylidene-3h-pteridin-7-yl)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid
Oc1cc2C(=O)c3ccccc3C(=O)c2cc1[S](O)(=O)=O	I8U	3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
Nc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1[S](O)(=O)=O	I8Y	3-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
O[C@@H]1[C@@H](CO[P](O)(O)=O)O[C@@H]2O[P](O)(=O)O[C@H]12	I8Z	alpha-d-ribose-1,2-cyclic-phosphate-5-phosphate
Cn1cc(cn1)c2cnc3ccc(CCN4N=C(C=CC4=O)c5cccc(c5)[N+]([O-])=O)cc3c2	I90	2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-(3-nitrophenyl)pyridazin-3-one
OC(=O)CN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2cc1O	I91	n-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycine
OC(=O)C(=O)CC(=O)c1ccccc1Br	I92	4-(2-bromophenyl)-2,4-dioxobutanoic acid
Cc1ccc(F)c(c1Cl)C(=O)CC(=O)C(O)=O	I93	4-(2-chloro-6-fluoro-3-methylphenyl)-2,4-dioxobutanoic acid
CNC(=O)c1ccc(cc1C(F)(F)F)C2=NN(CCc3ccc4ncc(cc4c3)c5cnn(C)c5)C(=O)C=C2	I94	~{n}-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxidanylidene-pyridazin-3-yl]-2-(trifluoromethyl)benzamide
CC(C)c1ccccc1Nc2[nH]nc(SCc3sccc3)n2	I96	n-(2-isopropylphenyl)-3-[(2-thienylmethyl)thio]-1h-1,2,4-triazol-5-amine
Nc1ccc(CNC(=O)c2ccc(Cl)cc2OCC(O)=O)c(F)c1	I98	{2-[(4-amino-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
OC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O	I99	(3r)-1-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid
C1CC2CCC1C2	I9A	(1s,4s)-bicyclo[2.2.1]heptane
COC(=O)CN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2cc1O	I9C	methyl n-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycinate
COC(=O)C[C@](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(=O)OC	I9F	dimethyl (2r)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioate
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)N2CCN(CC2)c3nnnc4c3sc5nc(N6CCOCC6)c7CCCCc7c45	I9G	8-(4-beta-d-glucopyranuronosylpiperazin-1-yl)-5-(morpholin-4-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline
CCN([C@H]1CN(N=C1c2ccc(Cl)cc2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO	I9H	n-[3-(4-chlorophenyl)-1-{n'-cyano-n-[3-(difluoromethoxy)phenyl]carbamimidoyl}-4,5-dihydro-1h-pyrazol-4-yl]-n-ethyl-2-hydroxyacetamide
OC(=O)C[C@](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(O)=O	I9K	(2r)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioic acid
Clc1ccc2n3cnnc3sc2c1	I9L	6-chloranyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1[S](=O)(=O)N4CCNCC4	I9N	1,2-dihydroxy-3-(piperazine-1-sulfonyl)anthracene-9,10-dione
FC(F)(F)c1cccc(CN2CCc3[nH]cnc3C2)c1	I9O	5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[C@H](Cc3ccc(O)cc3)C(O)=O	I9P	(2r)-2-[(2-azanyl-4-oxidanylidene-3h-pteridin-7-yl)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid
OC(=O)CCN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O	I9Q	n-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)-beta-alanine
COc1ccc(OC)c2n3cnnc3sc12	I9R	5,8-dimethoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
Cc1cc(C)n(n1)c2cc(F)c(CC(=O)Nc3noc4CCCCc34)c(F)c2	I9U	2-[4-(3,5-dimethylpyrazol-1-yl)-2,6-bis(fluoranyl)phenyl]-~{n}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide
CC(C)(N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(O)=O	I9V	2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid
Cn1cc(cn1)c2cc(Oc3ccc(NC(=O)NC(=O)C(C)(C)C)nc3C)ccn2	I9W	2,2-dimethyl-n-[(6-methyl-5-{[2-(1-methyl-1h-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)carbamoyl]propanamide
O[C@@H]1[C@@H](CO[P](O)(O)=O)O[C@@H]2O[P](O)(=O)O[C@H]12	I9X	alpha-d-ribose-1,2-cyclic-phosphate-5-phosphate
Cn1cc(nc1CCc2nc(oc2C)c3ccccc3)c4ccccc4	I9Z	5-methyl-4-[2-(1-methyl-4-phenyl-1h-imidazol-2-yl)ethyl]-2-phenyl-1,3-oxazole
C[NH+]1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c6cccc(I)c6	IA	2'-(3-iodophenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-benzimidazole
C[C@H]1C[C@@H](CCN1C(=O)c2cc3nn[nH]c3cc2F)N4Cc5cnc(Nc6cc(C)cc(C)c6)nc5C4	IA0	[(2~{s},4~{r})-4-[2-[(3,5-dimethylphenyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methyl-piperidin-1-yl]-(6-fluoranyl-1~{h}-benzotriazol-5-yl)methanone
COc1cc(c(OC)cc1Cl)c2nc(NC(=O)c3cc4cc(C)cc(C)c4n3CC(O)=O)sc2CCC5CCCCC5	IA1	2-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]ethanoic acid
Oc1c(Cl)cc(Cl)cc1c2[nH]c(Cl)c(Cl)c2Cl	IA2	2,4-dichloro-6-(3,4,5-trichloro-1h-pyrrol-2yl)phenol
COC(=O)\C(O)=C\C(=O)C1(CCN(CC1)Cc2ccccc2F)Cc3ccc(Cl)cc3	IA3	methyl (z)-4-(4-(4-chlorobenzyl)-1-(2-fluorobenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
CN(CCC1CCCCCC1)CCc2c[nH]c3ccccc23	IA4	~{n}-(2-cycloheptylethyl)-2-(1~{h}-indol-3-yl)-~{n}-methyl-ethanamine
COC(=O)/C(O)=C/C(=O)C1(CCN(CC1)Cc2cccc(Br)c2)Cc3ccc(Cl)cc3	IA5	methyl (z)-4-(1-(3-bromobenzyl)-4-(4-chlorobenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
CC(C)(C)c1nc2nc(N)c(C#N)c(N)c2c(n1)c3sccn3	IA7	5,7-bis(azanyl)-2-tert-butyl-4-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carbonitrile
CN1CCN(CC1)c2ccc(cc2NC(=O)c3ccc(F)c(C)c3Cl)[N](=O)=O	IA9	2-chloro-4-fluoro-3-methyl-n-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
OC(=O)CO\N=C\1C2=CC=CCC2=NC\1=C3\C(=O)N=C4CC=CC=C34	IAA	({[(3e)-2'-oxo-2',7'-dihydro-2,3'-biindol-3(7h)-ylidene]amino}oxy)acetic acid
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4C=C(CO)[C@@H](O)[C@H](O)[C@H]4O	IAB	iso-acarbose
OC(=O)Cc1c[nH]c2ccccc12	IAC	1h-indol-3-ylacetic acid
OC(=O)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O	IAD	n-[1h-indol-3-yl-acetyl]aspartic acid
N[C@@H](CCc1ccc(cc1)C(F)(F)F)C(O)=O	IAE	(2s)-2-azanyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
Cc1[nH]c2c(F)cc(Br)cc2c1CCN	IAF	2-(5-bromanyl-7-fluoranyl-2-methyl-1h-indol-3-yl)ethanamine
OC(=O)CNC(=O)Cc1c[nH]c2ccccc12	IAG	n-[1h-indol-3-yl-acetyl]glycine acid
C[C@@H]1C=C[C@@H]2CCCC[C@H]2[C@@H]1C(=O)C3=C(O)C(=CNC3=O)c4ccc(O)cc4	IAH	3-[[(1r,2r,4as,8ar)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]carbonyl]-5-(4-hydroxyphenyl)-4-oxidanyl-1h-pyridin-2-one
Cn1ncc(C(=O)NCc2cocn2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5	IAI	1-methyl-n~4~-[(1,3-oxazol-4-yl)methyl]-n~5~-[(4r)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1h-pyrazole-4,5-dicarboxamide
COc1cccc2sc3nncn3c12	IAJ	8-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccc4	IAL	n~4~,n~4~,1-trimethyl-n~5~-(2-phenyl-1h-benzimidazol-5-yl)-1h-pyrazole-4,5-dicarboxamide
CC(C)NCc1ccc(C[C@H](N)C(O)=O)cc1	IAM	4-[(isopropylamino)methyl]phenylalanine
CO[C@@H](c1ccccc1)[P](O)(=O)OC	IAN	methyl hydrogen (r)-[(r)-methoxy(phenyl)methyl]phosphonate
COc1ccc(OC)c2n3c(N)nnc3sc12	IAO	5,8-dimethoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-amine
OB(O)c1cccc(NC(=O)CI)c1	IAP	4-iodo-acetamido phenylboronic acid
CN(C)C\C=C/C(=O)N(C)c1cc2n3cncc3c(Nc4ccccc4C)nc2cc1F	IAQ	(2z)-4-(dimethylamino)-n-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-n-methylbut-2-enamide
NC(=N)NCCCC(=N)C(O)=O	IAR	(2e)-5-[(diaminomethylidene)amino]-2-iminopentanoic acid
N[C@@H](CC(O)=O)C(O)=O	IAS	beta-l-aspartic acid
Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(cc4)n5cncn5)c6ccc(O)cc6	IAT	[4-(1,2,4-triazol-1-yl)phenyl] (1~{s},2~{r},4~{s})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
OC(=O)c1cnn(c1)c2ncc(OCc3cccc(OC(F)(F)F)c3)cn2	IAU	1-[5-[[3-(trifluoromethyloxy)phenyl]methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid
CC(C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O	IAV	n-[1h-indol-3-yl-acetyl]valine acid
COc1ccc2n3cnnc3sc2c1	IAW	6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
Cn1cc(nc1\C=C\c2cccc(n2)N3CCOCC3)c4ccccc4	IAY	4-{6-[(e)-2-(1-methyl-4-phenyl-1h-imidazol-2-yl)ethen-1-yl]pyridin-2-yl}morpholine
C(Nc1[nH]c2cc(Oc3ccccc3)ccc2n1)c4occc4	IAZ	~{n}-(furan-2-ylmethyl)-6-phenoxy-1~{h}-benzimidazol-2-amine
COc1ccc(cc1I)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CC[NH+](C)CC6	IB	2'-(3-iodo-4-methoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-benzimidazole
Cc1cccc2CCN(C(=O)n3ccnn3)c12	IB0	(7-methyl-2,3-dihydroindol-1-yl)-(1,2,3-triazol-1-yl)methanone
COc1cc(F)c(c(F)c1)C(=O)c2ccnc(Nc3ccc(cc3)C#N)n2	IB1	4-{[4-(2,6-difluoro-4-methoxybenzene-1-carbonyl)pyrimidin-2-yl]amino}benzonitrile
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)C[P@@](O)(=O)O[P@@](S)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O	IB2	p1-p2-methylene-p3-thio-diadenosine triphosphate
CN(O)C(=O)CC[C@@H](c1ccc(C)cc1)[P](O)(O)=O	IB3	[(1s)-4-[hydroxy(methyl)amino]-1-(4-methylphenyl)-4-oxobutyl]phosphonic acid
COCCn1ncc(NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c1C(=O)N(C)C	IB4	6-cyclopropyl-n-[5-(dimethylcarbamoyl)-1-(2-methoxyethyl)-1h-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
CC(C)(C)c1[nH]nc(NC(=O)c2ccc(cc2)[S](=O)(=O)N3CCCC3)c1	IB5	~{n}-(5-~{tert}-butyl-1~{h}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide
CN(C[C@H](O)CO)C(=O)c1nn(C)cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4	IB7	6-cyclopropyl-n-(3-{[(2s)-2,3-dihydroxypropyl](methyl)carbamoyl}-1-methyl-1h-pyrazol-4-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
CN(C)CCN(C)[C@H]1COc2ccccc2c3n(C1)c4cc(ccc4c3C5CCCCC5)C(O)=O	IB8	(7r)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6h-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
N[C@@H](CC(O)=O)c1ccc(O)cc1	IB9	beta-tyrosine
CCC(CC)Nc1cc(ccc1N2C(=O)CC[C@@]2(CN)CO)C(O)=O	IBA	4-[(2r)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid
Oc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)C6NCCN6	IBB	5-(2-imidazolinyl)-2-[2-(4-hydroxyphenyl)-5-benzimidazolyl]benzimidazole
N[C@@H](CC1=CCCCc2onc(O)c12)C(O)=O	IBC	3-(3-hydroxy-7,8-dihydro-6h-cyclohepta[d]isoxazol-4-yl)-l-alanine
CCNC(=O)c1sc2nc(N)nc(c3cc(OCCN(CC)CC)c(Cl)cc3Cl)c2c1	IBD	2-amino-4-{2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl}-n-ethylthieno[2,3-d]pyrimidine-6-carboxamide
Fc1c(F)c(F)c(I)c(F)c1F	IBF	1,2,3,4,5-pentafluoro-6-iodobenzene
N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1I)C(=O)NCC(O)=O)C(O)=O	IBG	gamma-glutamyl[s-(2-iodobenzyl)cysteinyl]glycine
Cc1csc(n1)[C@](C)(O)C2=NNC(S2)=NC(=O)Cc3c(F)cccc3F	IBH	(nz)-2-[2,6-bis(fluoranyl)phenyl]-n-[5-[(1s)-1-(4-methyl-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3h-1,3,4-thiadiazol-2-ylidene]ethanamide
CC[C@H]1N(C(C)C)c2nc(Nc3ccc(cc3OC)C(=O)N[C@H]4CC[C@@H](CC4)N5CCN(CC5)CC6CC6)ncc2N(C)C1=O	IBI	n-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7r)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide
OCCn1nc(cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c5ccccn5	IBJ	6-cyclopropyl-n-[1-(2-hydroxyethyl)-3-(pyridin-2-yl)-1h-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
CC(C)CNC(=O)COCc1cc(on1)c2sccc2	IBK	n-isobutyl-2-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methoxy}acetamide
COc1ccc(cc1O)N=Nc2cc(OC)c(OC)c(OC)c2	IBL	azo-combretastatin a4 (cis)
CC(C)CN1C(=O)N(C)C(=O)c2nc[nH]c12	IBM	3-isobutyl-1-methylxanthine
CC(C)CN	IBN	2-methylpropan-1-amine
CC(C)C(N)=O	IBO	2-methylpropanamide
CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O	IBP	ibuprofen
COc1nc2ccc(I)cc2cc1[C@@H](c3ccccc3)[C@@](O)(CCN(C)C)c4cccc5ccccc45	IBQ	iodo-bedaquiline
Nc1ccc(CC(=O)OCCBr)c(C=O)c1	IBR	(2-bromoethyl)(2-'formyl-4'-aminophenyl) acetate
OCC(=O)CO[P@@](O)(=O)O[C@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O	IBS	l-alpha-glycerophospho-d-myo-inositol-4,5-bis-phosphate
CC(C)COC(O)=O	IBU	2-methylpropyl hydrogen carbonate
CN(C)C(=O)c1nn(C)cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4	IBV	6-cyclopropyl-n-[3-(dimethylcarbamoyl)-1-methyl-1h-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)[C@@H](CC3CCCCC3)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc4cccc(CN)c4)NC1=O)NC(N)=N)c2	IBW	1-[(5r,8r,15s,18s)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-5-(cyclohexylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
Cn1cc(nc1CCc2ccc3ccccc3n2)c4ccccc4	IBY	2-[2-(1-methyl-4-phenyl-1h-imidazol-2-yl)ethyl]quinoline
SCc1ccccc1I	IBZ	2-iodobenzylthio group
NC1=NC(=O)C=CN1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	IC	isocytidine-5'-monophosphate
N[C@@H](CCCC=C)C(O)=O	IC0	fmoc-(s)-2-(4-pentenyl)-glycine
COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc23)c(OC)c1	IC1	3-[(2,4,6-trimethoxy-phenyl)-methylene]-indolin-2-one
CC1(C)N(Cc2c[nH]c3ncccc23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4	IC2	5,5-dimethyl-1-(1h-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
Nc1n(ncc1C#N)c2ccc(cc2[N+]([O-])=O)C(F)(F)F	IC3	(1p)-5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]-1h-pyrazole-4-carbonitrile
COc1cccc2C=[N+]3N=C(S[Cu-]3Oc12)N(C)C	IC4	13-methoxy-~{n},~{n}-dimethyl-2-oxa-4-thia-6,7$l^{4}-diaza-3$l^{3}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(9),5,7,10,12-pentaen-5-amine
Cn1c[n+]([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13	IC5	[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
OC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCn2ccnc2	IC6	(2s)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid
Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)n6cncn6	IC7	[4-(trifluoromethyl)phenyl] (1~{s},2~{r},4~{s})-5-(4-hydroxyphenyl)-6-[4-(1,2,4-triazol-1-yl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-sulfonate
Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4cnc5c(N)ncnc45	IC8	2-[(6-amino-9h-purin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4(3h)-one
CNC[S](=O)(=O)Cc1ccc(C)cc1	IC9	n-methyl-1-[(4-methylbenzyl)sulfonyl]methanamine
OC(=O)C[C@@H]([C@@H](O[Ca])C(O)=O)C(O)=O	ICA	isocitrate calcium complex
OC(=O)c1[nH]c2ccccc2c1	ICB	1h-indole-2-carboxylic acid
O=C1CCCCCN1	ICC	azepan-2-one
CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3cc(C)on3	ICD	4-hydroxy-2-methyl-n-(5-methyl-1,2-oxazol-3-yl)-2h-1,2-benzothiazine-3-carboxamide 1,1-dioxide
S1|2[Fe]|3S4|[Fe]15S[Fe]67S8|[Fe]9S%10|[Mo]8S6|[Fe]%10%11S[Fe@]4%12S|3[Fe]|2[C]579%11%12	ICE	iron-sulfur-molybdenum cluster with interstitial carbon
FC(F)O[C@@H](Cl)C(F)(F)F	ICF	1-chloro-2,2,2-trifluoroethyl difluoromethyl ether
S1[Fe]S[Fe@]23S[Fe]4S[Fe]5[Se][Fe](S2)[C]3456[Fe]1S[Fe]67S[Mo]S7	ICG	iron-sulfur-molybdenum cluster with interstitial carbon with selenium incorporated
S1[Fe]S[Fe@@]23S[Fe]4[Se][Fe]5S[Fe@@]67S[Mo]S[Fe]([Se]2)[C]3456[Fe]1[Se]7	ICH	iron-sulfur-molybdenum cluster with interstitial carbon with selenium incorporated
O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O	ICI	isocitric acid
CCCC[C@@H](C[C@@H](O)C(C)C)[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C	ICJ	(1r,3s,5z)-5-[(2e)-2-{(1r,3as,7ar)-1-[(1r,2s,4r)-2-butyl-4-hydroxy-1,5-dimethylhexyl]-7a-methyloctahydro-4h-inden-4-yli dene}ethylidene]-4-methylidenecyclohexane-1,3-diol
Clc1cc(ccn1)C(=O)Nc2ccn3nc(nc3c2)c4ccccc4	ICK	2-chloro-n-[(4s)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C=O	ICL	[1-(3-chloro-2-formyl-phenylcarbamoyl)-2-methyl-propyl]-carbamic acid tert-butyl ester
CC(C)[C@](C)(O)C#N	ICN	(s)-2-hydroxy-2,3-dimethylbutanenitrile
OC(=O)c1c[nH]c2ccccc12	ICO	1h-indole-3-carboxylic acid
CC1=NC(=N)C(=C)C=N1	ICP	2-methyl-5-methylene-5h-pyrimidin-4-ylideneamine
CC(C)NC(=O)COc1cccc(c1)c2nc(Nc3ccc4[nH]ncc4c3)c5ccccc5n2	ICQ	2-[3-[4-(1~{h}-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-~{n}-propan-2-yl-ethanamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=N[C@@H](C(O)=O)C2=N	ICR	(4r)-5-imino-1-(5-o-phosphono-beta-d-ribofuranosyl)-4,5-dihydro-1h-imidazole-4-carboxylic acid
S1|2[Fe]|3S4|[Fe]15S[Fe]67S|8[Mo]9|S%10[Fe]%11|8S[Fe]%12|2S|3[Fe]4%13S[Fe]%10(|S69)[C]57%11%12%13	ICS	iron-sulfur-molybdenum cluster with interstitial carbon
O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O	ICT	isocitric acid
COC(=O)[C@H](OC(C)=O)c1ccc(N)cc1C(O)=O	ICU	methyl(2-acetoxy-2-(2-carboxy-4-amino-phenyl))acetate
CC1(C)N(Cc2ccnc3[nH]ccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=O)(=O)C(F)(F)F	ICV	5,5-dimethyl-1-(1h-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
Cn1cc(nc1CCc2nn3c(C)cc(nc3n2)C4CC4)c5ccccc5	ICW	(8s)-5-cyclopropyl-7-methyl-2-[2-(1-methyl-4-phenyl-1h-imidazol-2-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine
COC(=O)CNC(=O)CCC\C=C/NC(=O)c1ccc(Cc2ccc(I)cc2)cc1	ICX	methyl n-[(5z)-6-({[4-(4-iodobenzyl)phenyl]carbonyl}amino)hex-5-enoyl]glycinate
N[C@@H](CSCc1ccccc1I)C(O)=O	ICY	s-(2-iodobenzyl)-l-cysteine
S1[Fe]S[Fe]2S[Fe]3S[Fe]4S[Mo]5S[Fe][C]234([Fe]1)[Fe]S5	ICZ	iron-sulfur-molybdenum cluster with interstitial carbon
CNC(=O)c1n[nH]c2CCCCc12	ID0	n-methyl-4,5,6,7-tetrahydro-1h-indazole-3-carboxamide
C[C@@H](O)[C@@H](C=O)[C@H]1C[C@@H](SCCN=CN)C(=N1)C(O)=O	ID1	 imipenem
OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(I)C(=O)NC2=O	ID2	5-iododeoxyuridine
CC(=O)/C=C/C1=C(C)CCCC1(C)C	ID3	(3e)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
N[S](=O)(=O)c1c(F)c(F)c(n2cc(CC3CCCCC3)nn2)c(F)c1F	ID4	4-[4-(cyclohexylmethyl)-1h-1,2,3-triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
OC(=O)COc1cc(F)ccc1C(=O)NCc2sc3c(F)cc(F)c(F)c3n2	ID5	[5-fluoro-2-({[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]amino}carbonyl)phenoxy]acetic acid
CCOC1=CC=CC(=O)c2c(C)n(Cc3ccc(Cl)cc3)c(C)c12	ID6	2-(4-chlorobenzyl)-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2h)-one
OC(=O)[C@@H]1CCCNC1	ID7	(3r)-piperidine-3-carboxylic acid
Cc1cccc(Nc2ccccc2C(O)=O)c1C	ID8	2-[(2,3-dimethylphenyl)amino]benzoic acid
Cn1cc(nc1COc2ccc3nc(C)c(C)n3n2)c4ccccc4	ID9	(4r)-2,3-dimethyl-6-[(1-methyl-4-phenyl-1h-imidazol-2-yl)methoxy]imidazo[1,2-b]pyridazine
CCCc1cc(CC(O)=O)c2[nH]c(CC(N)=O)cc2c1	IDA	(2-carbamoylmethyl-5-propyl-octahydro-indol-7-yl)acetic acid
OC(=O)c1c(I)cc(I)c(NC(=O)CCCCC(=O)Nc2c(I)cc(I)c(C(O)=O)c2I)c1I	IDB	3-[5-[(3-carboxy-2,4,6-triiodo-phenyl)carbamoyl]pentanoylamino]-2,4,6-triiodo-benzoic acid
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)c3nccn3[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	IDC	(5r,6r,7r,8s)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl beta-d-glucopyranoside
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(cn12)c3ccccc3	IDD	(5r,6r,7s,8s)-5-(hydroxymethyl)-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CNc3ccccc3)cn12	IDE	(5r,6r,7s,8s)-3-(anilinomethyl)-5,6,7,8-tetrahydro-5-(hydroxymethyl)-imidazo[1,2-a]pyridine-6,7,8-triol
O[C@H]1[C@H](F)O[C@](F)([C@@H](O)[C@@H]1O)C(O)=O	IDF	5-fluoro-alpha-l-idopyranosyluronic acid fluoride
NC[C@@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O	IDG	2,6-diamino-2,6-dideoxy-beta-l-idopyranose
I[C@H]1CNC(=O)NC1=O	IDH	(5s)-5-iododihydro-2,4(1h,3h)-pyrimidinedione
Ic1ccc2CCNCc2c1	IDI	7-iodo-1,2,3,4-tetrahydro-isoquinoline
O[C@H]1CN[C@H]([C@@H](O)[C@@H]1O)C(O)=O	IDJ	(2r,3r,4r,5s)-3,4,5-trihydroxypiperidine-2-carboxylic acid
O=C(Nc1n[nH]c2cc(ccc12)c3cccc(N[S](=O)(=O)CC4CC4)c3)C5CC5	IDK	n-[6-(3-{[(cyclopropylmethyl)sulfonyl]amino}phenyl)-1h-indazol-3-yl]cyclopropanecarboxamide
OC(=O)Cc1cnc2ccccn12	IDL	imidazo[1,2-a]pyridin-3-ylacetic acid
C1Cc2ccccc2N1	IDM	indoline
CN(Cc1cn(C)c2ccccc12)C(=O)/C=C/c3cnc4NC(=O)CCc4c3	IDN	(e)-n-methyl-n-(1-methyl-1h-indol-3-ylmethyl)-3-(7-oxo-5,6,7,8-tetrahydro-[1,8]naphthyridin-3-yl)-acrylamide
[I]	IDO	iodo group
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC=Nc23	IDP	inosine-5'-diphosphate
CCCCc1nc2c(N)nc3ccccc3c2n1Cc4ccc(CN)cc4	IDQ	1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine
O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	IDR	alpha-l-idopyranuronic acid
O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O	IDS	2-o-sulfo-alpha-l-idopyranuronic acid
O[C@@H]1OC(=C(O)[C@H](O)[C@H]1O)C(O)=O	IDT	4,5-dehydro-l-iduronic acid
O[C@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O	IDU	2-o-sulfo-beta-l-altropyranuronic acid
CN(C)[S](=O)(=O)Nc1cccc(c1)c2ccc3c([nH]nc3NC(=O)C4CC4)c2	IDV	n-(6-{3-[(dimethylsulfamoyl)amino]phenyl}-1h-indazol-3-yl)cyclopropanecarboxamide
Cc1cc(Nc2sccn2)nc(n1)N3CCC[C@H]3c4onc(c4)c5nccnc5C	IDW	~{n}-[6-methyl-2-[(2~{s})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O[S](O)(=O)=O)C(O)=O	IDX	2-o-sulfo-alpha-l-gulopyranuronic acid
CO[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O	IDY	1-o-methyl-2-o-sulfo-alpha-l-idopyranuronic acid
[nH]1nc(c2[nH]c3ccccc3n2)c4ccccc14	IDZ	3-(1h-benzimidazol-2-yl)-1h-indazole
C[C@@H]1N(Cc2ccnc3[nH]ccc23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4	IE0	(5s)-5-methyl-1-(1h-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
CN1NCC(=C1C(=O)NCCc2nc(nn2C)c3ccccc3)C(=O)N4CCC4	IE1	4-(azetidine-1-carbonyl)-2-methyl-n-[2-(1-methyl-3-phenyl-1h-1,2,4-triazol-5-yl)ethyl]-2,5-dihydro-1h-pyrazole-3-carboxamide
Cc1ccc2c(SCc3cnn(c4ccc(cc4)[S](N)(=O)=O)c23)n1	IE2	4-(7-methylpyrazolo[3',4':4,5]thiopyrano[2,3-b]pyridin-1(4h)-yl)benzenesulfonamide
COc1ccc(cc1S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)c3cc(OC)c(OC)c(OC)c3	IE3	[3-[(2~{s},3~{r},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-4-methoxy-phenyl]-(3,4,5-trimethoxyphenyl)methanone
NCCN[S](=O)(=O)c1sc(cc1)c2cnc3[nH]cccc23	IE4	n-(2-aminoethyl)-5-{1h-pyrrolo[2,3-b]pyridin-3-yl}thiophene-2-sulfonamide
Cc1c([nH]c(\C=C2/N=C(\C=C3/NC(=O)C(=C3C)C=C)C(=C2CCC(O)=O)C)c1CCC(O)=O)/C=C/4NC(=O)C(=C/4C=C)C	IE5	biliverdine ix alpha
Cc1[nH]c2nccc(c3sc(cc3)[S](=O)(=O)NCCN)c2c1	IE6	n-(2-aminoethyl)-5-{2-methyl-1h-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-sulfonamide
Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4nc(nc4c3)c5ccccc5	IE7	4-(azetidine-1-carbonyl)-1-methyl-n-[(4s)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1h-pyrazole-5-carboxamide
NC[C@H](Oc1cnc(c2cocc2)c(c1)c3c[nH]c4ncccc34)c5ccccc5	IE8	5-[(1r)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1h-pyrrolo[2,3-b]pyridin-3-yl}pyridine
CC1(C)N(Cc2ccnc3ccccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=O)(=O)C(F)(F)F	IEA	5,5-dimethyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
Cn1cc(nc1COc2nc(C)nc3n(C)cnc23)c4ccccc4	IEB	2,9-dimethyl-6-[(1-methyl-4-phenyl-1h-imidazol-2-yl)methoxy]-9h-purine
COc1ccc(cc1)C(=C)c2ccc(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2	IEC	(2r,3r,4s,5r,6s)-2-(hydroxymethyl)-6-[4-[1-(4-methoxyphenyl)ethenyl]phenyl]sulfanyl-oxane-3,4,5-triol
CC1(C)N(Cc2ccnc3[nH]ccc23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4	IED	5,5-dimethyl-1-(1h-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
Cc1ccc(CNc2cc(Cl)nc(N)n2)cc1	IEE	6-chloro-4-n-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CC(C)O[P@](F)(=O)CCCCCCCCCCCC=C	IEF	propan-2-yl (r)-tridec-12-en-1-ylphosphonofluoridate
CNC(=O)c1n(C)ncc1NC(=O)c2nc(cnc2Nc3cncnc3)C4CC4	IEH	6-cyclopropyl-n-[1-methyl-5-(methylcarbamoyl)-1h-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCCN5CCC(CC5)c6ccc7N8c9cccc(Br)c9C(=O)N=C8N(C%10CCCC%10)c7c6)c2	IEI	(2~{s},4~{r})-~{n}-[[2-[3-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{s})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Cc1ccccc1[S](N)(=O)=O	IEJ	o-toluenesulfonamide
NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[C@@H](Cc3ccccc3)C(O)=O	IEK	(2s)-2-[(2-azanyl-4-oxidanylidene-3h-pteridin-7-yl)carbonylamino]-3-phenyl-propanoic acid
CC(=N)NCCCC[C@H](N)C(O)=O	IEL	n~6~-[(1z)-ethanimidoyl]-l-lysine
CC(C)CO[C@@H]1OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O	IEM	2-methylpropyl 2-acetamido-2,4-dideoxy-alpha-l-threo-hex-4-enopyranosiduronic acid
O=C(Nc1ccnn1c2ccccn2)c3nc(ccc3Nc4cncnc4)C5CC5	IEN	6-cyclopropyl-n-[1-(pyridin-2-yl)-1h-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
NC(=O)c1ccc(OC2CCNCC2)c3c1[nH]cc3C#N	IEO	3-cyano-4-(piperidin-4-yloxy)-1h-indole-7-carboxamide
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC\C=C\C/C=C/C/C=C/C/C=C\CCCCC	IEP	[(2~{s})-1-octadecanoyloxy-3-[oxidanyl-[(1~{r},2~{r},3~{s},4~{s},5~{s},6~{s})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] icosa-5,8,11,14-tetraenoate
CC(C)c1cc(Oc2ccccc2)c(C)cc1NC(=O)c3c(O)nn4ccccc34	IEQ	~{n}-(5-methyl-4-phenoxy-2-propan-2-yl-phenyl)-2-oxidanyl-pyrazolo[1,5-a]pyridine-3-carboxamide
CCOc1cc(nc2c(F)c(ccc12)c3nc([C@@H]4C[C@](C)(O)C4)n5ccnc(N)c35)c6ccccc6	IER	3-[8-azanyl-1-(4-ethoxy-8-fluoranyl-2-phenyl-quinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methyl-cyclobutan-1-ol
CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)c3ccc(NC(=O)CCCCCCC(=O)NO)cc3	IES	propan-2-yl n-[(2s,4r)-1-ethanoyl-2-methyl-6-[4-[[8-(oxidanylamino)-8-oxidanylidene-octanoyl]amino]phenyl]-3,4-dihydro-2h-quinolin-4-yl]carbamate
Clc1cccc(Cl)c1CC(=N)NC(=S)Nc2ccc(cc2)C#N	IET	1-(4-cyano-phenyl)-3-[2-(2,6-dichloro-phenyl)-1-imino-ethyl]-thiourea
Cn1cc(nc1COc2nc3ccc(Cl)cc3c(n2)N4CCOCC4)c5ccccc5	IEU	6-chloro-2-{[(4s)-1-methyl-4-phenyl-4,5-dihydro-1h-imidazol-2-yl]methoxy}-4-(morpholin-4-yl)quinazoline
OC[C@H]1O[C@@H](Sc2ccc(NC(=O)[C@H](S)Cc3ccccc3)cc2)[C@H](O)[C@@H](O)[C@H]1O	IEV	(2~{r})-~{n}-[4-[(2~{s},3~{r},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylphenyl]-3-phenyl-2-sulfanyl-propanamide
NC1=Nc2nc(cnc2C(=O)N1)C(=O)NC(Cc3ccccc3)C(O)=O	IEW	(2r)-2-[(2-azanyl-4-oxidanylidene-3h-pteridin-7-yl)carbonylamino]-3-phenyl-propanoic acid
Cc1nc2ccccc2nc1CCc3nc(cn3c4ccccc4)c5ccccc5	IEX	2-[2-(1,4-diphenyl-1h-imidazol-2-yl)ethyl]-3-methylquinoxaline
OC(=O)CN1C(=O)[C@H](Cc2ccc(O)cc2)N=C1\C=C\c3c[nH]cn3	IEY	{5-hydroxy-4-(4-hydroxybenzyl)-2-[(e)-2-(1h-imidazol-4-yl)ethenyl]-1h-imidazol-1-yl}acetic acid
NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[C@@H](Cc3ccc(F)cc3)C(O)=O	IEZ	(2s)-2-[(2-azanyl-4-oxidanylidene-3h-pteridin-7-yl)carbonylamino]-3-(4-fluorophenyl)propanoic acid
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H]2C[C@H](C[C@H]2C(=C(F)F)C(F)(F)F)C(O)=O)c1O	IF1	(1s,3s,4s)-3-[(e)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)cyclopentane-1-carboxylic acid
Cn1nc(nc1CCc2nc3ccccc3nc2C)N4CCCC4	IF2	2-methyl-3-{2-[1-methyl-3-(pyrrolidin-1-yl)-1h-1,2,4-triazol-5-yl]ethyl}quinoxaline
CNc1nc(NC)c2ncn(C)c2n1	IF3	~{n}2,~{n}6,9-trimethylpurine-2,6-diamine
NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[C@H](C(O)=O)c3ccccc3	IF4	(2s)-2-[(2-azanyl-4-oxidanylidene-3h-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid
O=C(Nc1ccnn1c2ccccc2)c3nc(ccc3Nc4cncnc4)C5CC5	IF5	6-cyclopropyl-n-(1-phenyl-1h-pyrazol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H](NCCCCCCCCN=[N+]=[N-])[C@@H]1O)C(O)=O	IF6	(1r,2s,3r,4s,5s,6r)-7-(8-azidooctyl)-3,4,5-trihydroxy-
OC[C@H]1CNC(=O)[C@@H](O)[C@H]1O	IF7	(3s,4s,5r)-5-(hydroxymethyl)-3,4-bis(oxidanyl)piperidin-2-one
Brc1cccc2N3C(=NC(=O)c12)N(C4CCCC4)c5cc(ccc35)C6CCNCC6	IF8	4-bromanyl-7-cyclopentyl-9-piperidin-4-yl-benzimidazolo[1,2-a]quinazolin-5-one
C[C@@]1(F)[C@H](O)[C@@H](CO[P@@](S)(=O)O[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N	IF9	[[(2r,3r,4r,5r)-5-(2-azanyl-6-oxidanylidene-1h-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl] dihydrogen phosphate
COC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F	IFA	methyl n-[(2',4'-difluoro-4-hydroxy-5-iodobiphenyl-3-yl)carbonyl]-beta-alaninate
OC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F	IFB	n-[(2',4'-difluoro-4-hydroxy-5-iodobiphenyl-3-yl)carbonyl]-beta-alanine
Cc1cn(cn1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3ccc(C)c(NC(=O)c4oncc4)c3	IFC	n-[2-methyl-5-({[3-(4-methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl]carbonyl}amino)phenyl]isoxazole-5-carboxamide
Cn1nc(nc1\C=C\c2nn3cc(Cl)ccc3n2)N4CCCC4	IFE	(4r)-6-chloro-2-{(e)-2-[1-methyl-3-(pyrrolidin-1-yl)-1h-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyridine
Cc1ncsc1c2ccc(cc2)[C@H](CCCN3CCC(CC3)c4ccc5N6c7cccc(Br)c7C(=O)N=C6N(C8CCCC8)c5c4)NC(=O)[C@@H]9C[C@@H](O)CN9C(=O)[C@@H](NC(=O)C%10(F)CC%10)C(C)(C)C	IFF	(2~{s},4~{r})-~{n}-[(1~{s})-4-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-1-[(2~{s})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CC(=O)N[C@H]1NC[C@H](CO)[C@H](O)[C@@H]1O	IFG	(2r,3r,4s,5r)-2-acetamido-3,4-dihydroxy-5-hydroxymethyl-piperidine
NC1=Nc2nc(cnc2C(=O)N1)C(=O)NC(C(O)=O)c3ccccc3	IFH	(2r)-2-[(2-azanyl-4-oxidanylidene-3h-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid
Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4nc(nc4c3)N5CCOCC5	IFI	4-(azetidine-1-carbonyl)-1-methyl-n-[(4s)-2-(morpholin-4-yl)[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1h-pyrazole-5-carboxamide
C[C@H](CN1CCC(CC1)c2ccc3N4c5cccc(Br)c5C(=O)N=C4N(C6CCCC6)c3c2)OC[C@H](NC(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@@H](NC(=O)C8(CC8)N(C)C)C(C)(C)C)c9ccc(cc9)c%10scnc%10C	IFJ	(2~{s},4~{r})-~{n}-[(1~{r})-2-[(2~{r})-1-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propan-2-yl]oxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{s})-2-[[1-(dimethylamino)cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C(/CCC[C@]12C)=C/C=C3\C[C@@H](O)C(=C)[C@H](O)C3	IFK	(1~{r},3~{r})-5-[(2~{e})-2-[(4~{a}~{r},5~{r},9~{a}~{s})-4~{a}-methyl-5-[(2~{r})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,8,9,9~{a}-hexahydro-2~{h}-benzo[7]annulen-1-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
OC[C@H]1CNC(=O)[C@@H](O)[C@@H]1O	IFL	(3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-one
OC[C@H]1CNC[C@@H](O)[C@@H]1O	IFM	5-hydroxymethyl-3,4-dihydroxypiperidine
CN1C=C(Br)C=C(C(=O)Nc2cc3nc([nH]c3cc2C(=O)NC4COC4)c5ccccc5)C1=O	IFN	5-[(5-bromo-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)amino]-n-(oxetan-3-yl)-2-phenyl-1h-benzimidazole-6-carboxamide
CC(C)([C@@H](N\C=C(NC(=O)COc1ccccc1)\C=O)C(=O)OCc2ccc(F)cc2F)[S](O)=O	IFO	(3s)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(z)-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid
FC(F)(F)C1=NC(=N)C(=C)C=N1	IFP	2-trifluoromethyl-5-methylene-5h-pyrimidin-4-ylideneamine
NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[C@@H](CCc3ccccc3)C(O)=O	IFQ	(2s)-2-[(2-azanyl-4-oxidanylidene-3h-pteridin-7-yl)carbonylamino]-4-phenyl-butanoic acid
Cn1nc(nc1CCc2nn3c(C)nc(C)c(C)c3n2)N4CCCC4	IFR	(4r)-5,7,8-trimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1h-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine
CC(C)O[P](=O)(OC(C)C)c1ccccc1CS	IFS	bis(1-methylethyl) [2-(sulfanylmethyl)phenyl]phosphonate
Cc1[nH]c(c(C)n1)c2ccc(CC(=O)Nc3noc4CCCCc34)cc2	IFT	2-[4-(2,4-dimethyl-1~{h}-imidazol-5-yl)phenyl]-~{n}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide
C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C(/CCC[C@]12C)=C/[CH]=[C@]3C[C@@H](O)[CH2][C@H](O)C3	IFU	(1~{r},3~{r})-5-[(2~{e})-2-[(4~{a}~{r},5~{s},9~{a}~{s})-4~{a}-methyl-5-[(2~{r})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{h}-benzo[7]annulen-1-ylidene]ethylidene]cyclohexane-1,3-diol
Cn1nc(nc1CCc2nn3cc(Cl)ccc3n2)N4CCCC4	IFV	(4r)-6-chloro-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1h-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyridine
CC(C)C[C@@H](C(=O)NO)C(=O)NCCn1cc(COc2ccccc2NC(C)=O)nn1	IFW	(2~{r})-~{n}-[2-[4-[(2-acetamidophenoxy)methyl]-1,2,3-triazol-1-yl]ethyl]-2-(2-methylpropyl)-~{n}'-oxidanyl-propanediamide
NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[C@H](CO)Cc3ccccc3	IFX	2-azanyl-4-oxidanylidene-n-[(2s)-1-oxidanyl-3-phenyl-propan-2-yl]-3h-pteridine-7-carboxamide
Cn1cc(nc1CCc2nc3ccccc3nc2C)c4ccccc4	IFY	2-methyl-3-[2-(1-methyl-4-phenyl-1h-imidazol-2-yl)ethyl]quinoxaline
CNc1ncnc2c(Br)[nH]nc12	IFZ	3-bromanyl-~{n}-methyl-2~{h}-pyrazolo[4,3-d]pyrimidin-7-amine
NC1=C2N=CN([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(=O)N1	IG	isoguanosine-5'-monophosphate
C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C(/CCC[C@]12C)=C/[CH]=[C@]3C[C@@H](O)[CH](C)[C@H](O)C3	IG0	(1~{r},3~{r})-5-[(2~{e})-2-[(4~{a}~{r},5~{r},9~{a}~{s})-4~{a}-methyl-5-[(2~{r})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,8,9,9~{a}-hexahydro-2~{h}-benzo[7]annulen-1-ylidene]ethylidene]-2-methyl-cyclohexane-1,3-diol
Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cc(nn3C)c4ccccn4	IG1	4-(azetidine-1-carbonyl)-1-methyl-n-[1-methyl-3-(pyridin-2-yl)-1h-pyrazol-5-yl]-1h-pyrazole-5-carboxamide
O[C@@H](CO[P](O)(O)=O)[C@@H](O)c1[nH]cnc1	IG2	(2s,3s)-2,3-dihydroxy-3-(1h-imidazol-5-yl)propyl dihydrogen phosphate
C[S](=O)(=O)Nc1cccc(c1)c2csc(NC(=O)CSC3=Nc4nccnc4C(=O)N3CCc5ccccc5)n2	IG3	~{n}-[4-[3-(methylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide
C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)\C(=C/CCO)[C@H](O)C3	IG5	(1~{r},3~{r})-5-[(2~{e})-2-[(4~{a}~{r},5~{s},9~{a}~{s})-4~{a}-methyl-5-[(2~{r})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{h}-benzo[7]annulen-1-ylidene]ethylidene]-2-(3-oxidanylpropylidene)cyclohexane-1,3-diol
Cn1cc(nc1CCc2ccc3nc(c(C)n3n2)C(F)(F)F)c4ccccc4	IG6	(4s)-3-methyl-6-[2-(1-methyl-4-phenyl-1h-imidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(N)=O	IG7	[(2~{s})-3-[(2~{s})-3-azanyl-2-(hexadecanoylamino)-3-oxidanylidene-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate
CCCCCCC[C@@H](O)CC(O)=O	IG8	(3~{r})-3-oxidanyldecanoic acid
Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cn(cn3)c4ccc5ccccc5n4	IG9	4-(azetidine-1-carbonyl)-1-methyl-n-[1-(quinolin-2-yl)-1h-imidazol-4-yl]-1h-pyrazole-5-carboxamide
NC1=NC(=O)Nc2nc[nH]c12	IGA	6-amino-3,7-dihydro-2h-purin-2-one
OC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	IGB	(2r)-2,3,3,3-tetrakis(fluoranyl)-2-[1,1,2,2,3,3,3-heptakis(fluoranyl)propoxy]propanoic acid
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC3OC(CO)C(O)C(O)C3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC	IGC	n-[(1s,2r,3e)-1-({[alpha-d-galactopyranosyl-(1->3)-beta-d-galactopyranosyl-(1->4)-beta-d-glucopyranosyl]oxy}methyl)-2-h ydroxyheptadec-3-en-1-yl]octanamide
Fc1ccc(F)c(c1)[C@]2(CC[C@@H](CC2)N[S](=O)(=O)C(F)(F)F)[S](=O)(=O)c3ccc(Cl)cc3	IGD	~{n}-[4-[2,5-bis(fluoranyl)phenyl]-4-(4-chlorophenyl)sulfonyl-cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide
Cc1nc([nH]c1CCN2C(=O)c3ccccc3C2=O)c4ccccc4	IGE	2-[2-(4-methyl-2-phenyl-1h-imidazol-5-yl)ethyl]-1h-isoindole-1,3(2h)-dione
CN[S](=O)(=O)c1cc(C)sc1C	IGF	n,2,5-trimethyl-3-thiophenesulfonamide
Cn1cc(nc1CCc2nn3c(C)cnc(C)c3n2)C4CCCC4	IGI	(4s)-2-[2-(4-cyclopentyl-1-methyl-1h-imidazol-2-yl)ethyl]-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine
CN1C(=O)N([C@@H]2CNC[C@H]2F)c3nc(Nc4cc5cccnc5cc4C)ncc13	IGJ	9-[(3~{r},4~{r})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
N[C@H](C1Cc2ccccc2C1)C(O)=O	IGL	alpha-amino-2-indanacetic acid
Oc1ccc(CN2CCc3c(C2)sc(NC(=O)c4cc(c(Cl)cc4Cl)[S](=O)(=O)N5CCOCC5)c3C#N)cc1	IGM	2,4-bis(chloranyl)-n-[3-cyano-6-[(4-hydroxyphenyl)methyl]-5,7-dihydro-4h-thieno[2,3-c]pyridin-2-yl]-5-morpholin-4-ylsulfonyl-benzamide
NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC2CCCCC2)NCC(O)=O	IGN	{[(1r)-2-((2s)-2-{[(3-{[amino(imino)methyl]amino}propyl)amino]carbonyl}piperidinyl)-1-(cyclohexylmethyl)-2-oxoethyl]amino}acetic acid
Cn1nc(nc1CCc2nn3c(C)c(C)nc(C)c3n2)N4CCCC4	IGO	(4s)-5,6,8-trimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1h-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine
O[C@H](CO[P](O)(O)=O)[C@@H](O)c1c[nH]c2ccccc12	IGP	indole-3-glycerol phosphate
O=C(Nc1noc2CCCCc12)[C@@H]3Cc4ccccc34	IGQ	(7~{r})-~{n}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CCC(=O)NCCCOc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc(c5)c6ccccc6)c4F	IGS	~{n}-[3-[[5-[1-[2,6-bis(fluoranyl)-3-[(3-phenylphenyl)sulfonylamino]phenyl]-1,2,3-triazol-4-yl]-1~{h}-pyrazolo[3,4-b]pyridin-3-yl]oxy]propyl]propanamide
CN1C(=O)NC(=C(N)C1=O)C	IGT	5-azanyl-3,6-dimethyl-1h-pyrimidine-2,4-dione
NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C2=NC(=O)N1	IGU	2'-deoxyisoguanine-5'-monophosphate
CCC(=O)N1CC[C@@H](C1)Oc2n[nH]c3ncc(cc23)c4cn(nn4)c5c(F)ccc(N[S](=O)(=O)c6cccc(c6)c7ccccc7)c5F	IGV	~{n}-[2,4-bis(fluoranyl)-3-[4-[3-[(3~{s})-1-propanoylpyrrolidin-3-yl]oxy-1~{h}-pyrazolo[3,4-b]pyridin-5-yl]-1,2,3-triazol-1-yl]phenyl]-3-phenyl-benzenesulfonamide
CN(CCF)C(=O)c1cnn(C)c1C(=O)Nc2ccn3nc(nc3c2)c4ccccc4	IGW	n~4~-(2-fluoroethyl)-n~4~,1-dimethyl-n~5~-[(4s)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1h-pyrazole-4,5-dicarboxamide
COC1=CC(=O)NC(=O)N1	IGX	6-methoxy-1h-pyrimidine-2,4-dione
Cn1ncc(C(=O)N2CCC2)c1C(=O)N[C@@H]3CCn4cc(nc4C3)c5ccccc5	IGZ	4-(azetidine-1-carbonyl)-1-methyl-n-[(4r,7r)-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-1h-pyrazole-5-carboxamide
C[S@](=O)c1ccccc1	IH0	[(s)-methylsulfinyl]benzene
NC(=N)[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]2C=CCN3N2C(=O)N(CC[S](=O)(=O)c4ccc(Br)cc4)C3=O	IH1	2-[2-(4-bromo-benzenesulfonyl)-ethyl]-1-3-dioxo-2,3,5,8-tetrahydro-1h-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid(4-carbamimidoyl-cyclohexylmethyl)-amide
CC1=C[C@H](N2N(C1)C(=O)N(CC(c3ccccc3)c4ccccc4)C2=O)C(=O)NC[C@H]5CC[C@@H](CC5)C(N)=N	IH2	2-(2,2-diphenyl-ethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1h-[1,2,4]triazolo [1,2-a]pyridazine-5-carboxylic acid(4-carbamimidoyl-cyclohexylmethyl)-amide
CC1=C[C@H](N2N(C1)C(=O)N(CC(c3ccccc3)c4ccccc4)C2=O)C(=O)N[C@@H]5CC[C@H](CC5)c6[nH]c(N)nc6	IH3	2-(2,2-diphenyl-ethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1h-[1,2,4] triazolo[1,2-a]pyridazine-5-carboxylic acid [4-(2-amino-3h-imidazol-4-yl)-cyclohexyl]-amide
CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(CC(=O)OC)cc3)C4CCN(CC4)Cc5[nH]ccn5	IH4	n-(r-carboxy-ethyl)-alpha-(s)-(2-phenylethyl)
CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O	IH5	{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}acetic acid
CC#CCOc1ccc(cc1)[S](=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO	IH6	(3s)-4-{[4-(but-2-ynyloxy)phenyl]sulfonyl}-n-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
C[C@@H](Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N)c5c(Cl)cncc5Cl	IH7	~{n}-[4-[(1~{r})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
Cn1nc(cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c5ccccn5	IH8	6-cyclopropyl-n-[1-methyl-3-(pyridin-2-yl)-1h-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
Oc1cccc(CNCC[S](O)(=O)=O)c1	IH9	2-[(3-hydroxybenzyl)amino]ethanesulfonic acid
COc1cccc(OC)c1c2cnnc(NCc3sc4ccc(OCC(O)=O)cc4n3)n2	IHA	{[2-({[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid
OC(=O)c1ccc(O)c(I)c1	IHB	3-iodo-4-hydroxybenzoic acid
OC(=O)COc1ccc2sc(CNc3nncc(n3)c4c(Cl)cccc4Cl)nc2c1	IHC	{[2-({[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid
CCCCCCCCCCCCCCCCI	IHD	1-iodohexadecane
CN1CCN(CC1)CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N	IHE	6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)-ethyl]-9h-purine-2-carbonitrile
CCC1=C(N)C(=O)NC(=O)N1	IHF	5-azanyl-6-ethyl-1h-pyrimidine-2,4-dione
CC(C)NC(=N)NO	IHG	n-isopropyl-n'-hydroxyguanidine
N#CCc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1	IHH	[4-({4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile
N#Cc1nc(Nc2ccccc2OCCCn3ccnc3)c4ncn(C5CCCC5)c4n1	IHI	9-cyclopentyl-6-[2-(3-imidazol-1-yl-propoxy)-phenylamino]-9h-purine-2-carbonitrile
CN1CCN(CCCOc2ccccc2Nc3nc(nc4n(cnc34)C5CCCC5)C#N)CC1	IHJ	9-cyclopentyl-6-{2-[3-(4-methyl-piperazin-1-yl)-propoxy]-phenylamino}-9h-purine-2-carbonitrile
Cn1nc(nc1CCc2nn3cc(ccc3n2)C(F)(F)F)N4CCCC4	IHL	(4r)-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1h-1,2,4-triazol-5-yl]ethyl}-6-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyridine
CC(=O)Nc1cccc(c1)c2ccn(n2)[C@@H](Cc3cc[n+]([O-])cc3)c4ccc(OC(F)F)c(OCC5CC5)c4	IHM	n-(3-{1-[(1s)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-4-yl)ethyl]-1h-pyrazol-3-yl}phenyl)acetamide
O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O	IHP	inositol hexakisphosphate
CCCCCCCC1=C(I)C(=O)c2ccccc2N1O	IHQ	2-heptyl-3-iodanyl-1-oxidanyl-quinolin-4-one
Cc1[nH]nc2c(NC3CC3)ncnc12	IHR	~{n}-cyclopropyl-3-methyl-2~{h}-pyrazolo[4,3-d]pyrimidin-7-amine
O[S](=O)(=O)O[C@@H]1[C@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O	IHS	d-myo-inositol-hexasulphate
CC(=C\C=C\C=C(C)\C=C\C=C(C)\C#CC1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C	IHT	(1~{r})-3,5,5-trimethyl-4-[(3~{e},5~{e},7~{e},9~{e},11~{e},13~{e},15~{e},17~{e})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol
COc1ccc(O)cc1NC(=O)NC(=O)c2ccc(F)cc2Cl	IHU	n-(2-chloro-4-fluorobenzoyl)-n'-(5-hydroxy-2-methoxyphenyl)urea
Cn1cc(nc1CCc2nc(C)c(C)nc2C)c3ccccc3	IHV	2,3,5-trimethyl-6-[2-(1-methyl-4-phenyl-1h-imidazol-2-yl)ethyl]pyrazine
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[W]2O[W]345O[W]16(O[W]78O[W]9%10(O7)O[W]%11%12%13O[W]%14%15O[W]%16%17%18O[W](O8)(O%11)(O%12)O[W]%19(O6)(O%16)O[W]%20(O3)(O[W](O%14)(O%17)(O%18)O[W]%21%22(O[W]%23(O2)(O4)O[W](O%23)(O9)(O%10)O[W](O%15)(O%13)(O%21)O%22)O%20)O%19)O5	IHW	tungstate cluster
CN1CCN(CC1)c2cnc3cc(cc(c4cccc(O)c4)c3n2)C(F)(F)F	IHX	3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol
Cc1ccc(cc1Nc2cncc(c2)C(N)=O)C(=O)Nc3cccc(c3)C(F)(F)F	IHZ	5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide
CC(=C\C=C\C=C(C)\C=C\C=C(C)\C#CC1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(C)/C#CC2=C(C)C[C@@H](O)CC2(C)C	II0	(1~{r})-3,5,5-trimethyl-4-[(3~{e},5~{e},7~{e},9~{e},11~{e},13~{e},15~{e})-3,7,12,16-tetramethyl-18-[(4~{r})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol
N[C@@H](CN[C@@H](CN[C@@H](CC(O)=O)C(O)=O)C(O)=O)C(O)=O	II1	aspergillomarasmine a
Nc1ccc(Sc2ccc(cc2)N3C(=O)c4ccc(N)cc4C3=O)cc1	II2	5-amino-2-{4-[(4-aminophenyl)sulfanyl]phenyl}-1h-isoindole-1,3(2h)-dione
CC(=C\C=C\C=C(C)\C=C\C=C(C)\C#CC1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/[C@H]2C(=C[C@H](O)CC2(C)C)C	II3	(1~{r})-3,5,5-trimethyl-4-[(3~{e},5~{e},7~{e},9~{e},11~{e},13~{e},15~{e},17~{e})-3,7,12,16-tetramethyl-18-[(1~{r},4~{r})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol
Cc1cccc(c1)n2cnc3cc(N)ccc23	II4	1-(3-methylphenyl)-1h-benzimidazol-5-amine
CNC(=O)c1n(CCOC)ncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4	II5	6-cyclopropyl-n-[1-(2-methoxyethyl)-5-(methylcarbamoyl)-1h-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
C[C@@H]1C[C@H](CN)C[C@H](CO)C1	II6	[(1r,3s,5r)-3-(aminomethyl)-5-methyl-cyclohexyl]methanol
N[C@@H]1C[C@@H](C1)C(O)=O	II7	cis-3-aminocyclobutane carboxylic acid
CNC(=O)c1cc2nc([nH]c2cc1NC(=O)c3cccc(C)n3)c4ccccc4	II9	n-methyl-6-[(6-methylpyridine-2-carbonyl)amino]-2-phenyl-1h-benzimidazole-5-carboxamide
CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2Cc4cc(on4)c5sc(Cl)cc5	IIA	1-{[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl}-n-(1-isopropylpiperidin-4-yl)-1h-indole-2-carboxamide
CC(C)N1CCC(CC1)NC(=O)c2n(Cc3cc(on3)c4sc(Cl)cc4)c5c(C)cccc5c2C#N	IIB	1-{[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl}-3-cyano-n-(1-isopropylpiperidin-4-yl)-7-methyl-1h-indole-2-carboxamide
N[C@@H](CO)[C@H]1N=C(Cc2[nH]cnc2)C(=O)N1CC(O)=O	IIC	4-imidazolmethylene-5-imidazolone chromophore
COc1cccc(Cn2c(cc3ccccc23)C(=O)NC4CCN(CC4)C(C)C)c1	IID	n-(1-isopropylpiperidin-4-yl)-1-(3-methoxybenzyl)-1h-indole-2-carboxamide
CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2CC(=O)Nc4ccc(Cl)cc4	IIE	1-{2-[(4-chlorophenyl)amino]-2-oxoethyl}-n-(1-isopropylpiperidin-4-yl)-1h-indole-2-carboxamide
C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@](O)(CC3)C4CC4)C(F)(F)F	IIG	n-cyclopropyl-n-(cis-4-cyclopropyl-4-hydroxycyclohexyl)-4-[(1s)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
Oc1c(I)cc(cc1I)c2oc3c(Cl)cccc3n2	IIH	4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol
CN(C)c1nc(nc2ccccc12)N3CCCC3	III	~{n},~{n}-dimethyl-2-pyrrolidin-1-yl-quinazolin-4-amine
CC[C@@H](C)[C@H](N)C(O)=O	IIL	iso-isoleucine
C[S@](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4	IIM	4-[4-(4-fluorophenyl)-2-[4-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]-1~{h}-imidazol-5-yl]pyridine
CN1C(=O)c2ccccc2[C@@]1(N)c3ccccc3	IIN	2-methyl-3-amino-3-phenylisoindol-1-one
Cn1ccnc1C(=O)Nc2cn(C)c(n2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCC(=O)NCCC[NH+](C)C	IIP	imidazole-pyrrole polyamide
CCCn1cc(C(=O)Nc2cc(NCCOC)c(cn2)C#N)c3nc(C=O)ccc13	IIQ	~{n}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-propyl-pyrrolo[3,2-b]pyridine-3-carboxamide
Cn1cc(nc1C#Cc2ccc3nc(C4CC4)c(CO)n3n2)c5ccccc5	IIR	{(4s)-2-cyclopropyl-6-[(1-methyl-4-phenyl-1h-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl}methanol
Nc1cc(I)ccn1	IIS	4-iodanylpyridin-2-amine
CCc1cc(cc(Cl)n1)C(=O)Nc2ccn3nc(nc3c2)c4ccccc4	IIU	2-chloro-6-ethyl-n-[(4s)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
CC(=O)N[C@@H](CC(N)=O)C(=O)NCC#CBr	IIV	(2~{s})-2-acetamido-~{n}-(3-bromanylprop-2-ynyl)butanediamide
COCCNc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N	IIW	6-bromanyl-~{n}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cc([nH]n3)c4ccccn4	IIX	4-(azetidine-1-carbonyl)-1-methyl-n-[5-(pyridin-2-yl)-1h-pyrazol-3-yl]-1h-pyrazole-5-carboxamide
CC(=O)NCC(=O)N=CC=C	IIY	(~{n}~{e})-2-acetamido-~{n}-prop-2-enylidene-ethanamide
CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(F)cc4	IIZ	(3~{r},5~{r})-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol
Cn1cc(nc1C#Cc2ccc3nc(C(F)F)c(C)n3n2)c4ccccc4	IJ0	(4s)-2-(difluoromethyl)-3-methyl-6-[(1-methyl-4-phenyl-1h-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine
Cc1cccc(CNCC[S](O)(=O)=O)c1	IJ1	2-[(3-methylbenzyl)amino]ethanesulfonic acid
O[S](=O)(=O)CCNCc1occc1	IJ2	2-[(furan-2-ylmethyl)amino]ethanesulfonic acid
CC(C)[C@H](NC(C)=O)C(=O)NCCCBr	IJ3	(2~{s})-2-acetamido-~{n}-(3-bromanylpropyl)-3-methyl-butanamide
Cc1cc(CNCC[S](O)(=O)=O)ccc1F	IJ4	2-[(4-fluoro-3-methylbenzyl)amino]ethanesulfonic acid
O[C@@H](C#N)c1ccccc1Cl	IJ5	(2~{r})-2-(2-chlorophenyl)-2-oxidanyl-ethanenitrile
O[S](=O)(=O)CCNCC1CCCCC1	IJ6	2-[(cyclohexylmethyl)amino]ethanesulfonic acid
O=C1NCc2ccc(NC(=O)c3nc(ccc3Nc4cncnc4)C5CC5)cc12	IJ7	6-cyclopropyl-n-(3-oxo-2,3-dihydro-1h-isoindol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
O[C@@H]1COC[C@@H]1O	IJ8	(3~{s},4~{r})-oxolane-3,4-diol
CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(Br)cc4	IJ9	(3~{r},5~{r})-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol
Cn1ncc(C(=O)NCc2cc[nH]n2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5	IJA	1-methyl-n~5~-[(4s)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-n~4~-[(1h-pyrazol-3-yl)methyl]-1h-pyrazole-4,5-dicarboxamide
Nc1ccc\2c(NC(=O)C\2=C/c3ccc(cc3)C(O)=O)c1	IJB	4-[(~{e})-(6-azanyl-2-oxidanylidene-1~{h}-indol-3-ylidene)methyl]benzoic acid
COc1cc(Cl)nc(NC(=O)N[S](=O)(=O)c2ccccc2C(O)=O)n1	IJC	2-[(4-chloranyl-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
CN(C)CCn1nc(cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c5ccccn5	IJD	6-cyclopropyl-n-{1-[2-(dimethylamino)ethyl]-3-(pyridin-2-yl)-1h-pyrazol-5-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
COc1cc2ncnc(N3CCC(CC3)CC[P](O)(O)=O)c2cc1OC	IJE	{2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl}phosphonic acid
OCc1cc(Br)ccn1	IJF	(4-bromanylpyridin-2-yl)methanol
CN(CC=C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F	IJG	(3~{r},5~{r})-3-[2-[[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
Cn1cc(nc1CCc2ccc3nc(C)c(C)n3n2)c4ccccc4	IJH	(4s)-2,3-dimethyl-6-[2-(1-methyl-4-phenyl-1h-imidazol-2-yl)ethyl]imidazo[1,2-b]pyridazine
CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N=CC=C	IJI	(2~{s})-2-acetamido-5-carbamimidamido-~{n}-prop-2-enyl-pentanamide
COc1ccc(CCNC(=O)c2onc(n2)c3ccc(OC)c(OC)c3)cc1OC	IJJ	3-(3,4-dimethoxyphenyl)-~{n}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CC(C)Nc1nc(CCc2nc(nn2C)N3CCCC3)nn4c(C)c(C)nc14	IJK	(8s)-6,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1h-1,2,4-triazol-5-yl]ethyl}-n-(propan-2-yl)imidazo[2,1-f][1,2,4]triazin-4-amine
NC(=O)c1ccc(I)cc1	IJL	4-iodanylbenzamide
OC(=O)C1=C(O)C(=O)C=C(N1)c2ccc(cc2C(F)(F)F)c3[nH]nnn3	IJM	(6m)-3-hydroxy-4-oxo-6-[(4m)-4-(1h-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-2-carboxylic acid
COc1ccc2C(=O)N(C)c3n(c2c1)c(nc3C)c4ccccc4Cl	IJN	(10s)-1-(2-chlorophenyl)-8-methoxy-3,4-dimethylimidazo[1,5-a]quinazolin-5(4h)-one
COc1cc(Br)ccn1	IJO	4-bromanyl-2-methoxy-pyridine
COc1cc(cc(OC)c1O)C(O)=O	IJP	3,5-dimethoxy-4-oxidanyl-benzoic acid
Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc3nc(nn3c4ccccn4)c5ccccc5	IJQ	4-(azetidine-1-carbonyl)-1-methyl-n-{2-[3-phenyl-1-(pyridin-2-yl)-1h-1,2,4-triazol-5-yl]ethyl}-1h-pyrazole-5-carboxamide
C[C@H](NC(C)=O)C(=O)NCC#CBr	IJR	(2~{s})-2-acetamido-~{n}-(3-bromanylprop-2-ynyl)propanamide
CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4[N+]([O-])=O)C(F)(F)F	IJS	(3r,5r)-3-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)-5-{3-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-3-ol
Cn1cc(nc1COc2nc3ccccc3nc2C)c4ccccc4	IJT	2-methyl-3-[(1-methyl-4-phenyl-1h-imidazol-2-yl)methoxy]quinoxaline
COCc1cc(Br)ccn1	IJU	4-bromanyl-2-(methoxymethyl)pyridine
COc1cc(C=O)cc(OC)c1O	IJV	3,5-dimethoxy-4-oxidanyl-benzaldehyde
Cn1cc(nc1COc2ncc(nc2C(=O)N[C@H]3CCOC3)C4CC4)c5ccccc5	IJW	6-cyclopropyl-3-[(1-methyl-4-phenyl-1h-imidazol-2-yl)methoxy]-n-[(3s)-oxolan-3-yl]pyrazine-2-carboxamide
CC(=O)Nc1ccc(Br)cc1	IJX	~{n}-(4-bromophenyl)ethanamide
OCc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F	IJY	(3~{r},5~{r})-3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
NC1=C(NC(=O)NC1=O)C(O)=O	IJZ	5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
CNC(=O)c1cc(CCc2nc(nn2C)N3CCCC3)nn4c(C)c(C)nc14	IK0	(4s)-n,2,3-trimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1h-1,2,4-triazol-5-yl]ethyl}imidazo[1,2-b]pyridazine-8-carboxamide
NC(=O)Nc1sc(cc1C(N)=O)c2ccccc2	IK1	5-phenyl-2-ureidothiophene-3-carboxamide
Cc1ncc(CO[P](O)(O)=O)c(CNOCC(O)=O)c1O	IK2	4'-deoxy-4'-acetylyamino-pyridoxal-5'-phosphate
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC=C	IK3	(2~{s})-2-acetamido-3-(4-hydroxyphenyl)-~{n}-prop-2-enyl-propanamide
OC(=O)CC[C@@H](N[S](=O)(=O)c1ccc2ccc(OCc3ccc(cc3)C#N)cc2c1)C(O)=O	IK4	n-({7-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-d-glutamic acid
CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4N)C(F)(F)F	IK5	(3~{r},5~{r})-5-[3-[2-azanyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol
Cn1ncc(C(=O)Nc2ccn3cc(nc3n2)c4ccccc4)c1C(=O)N5CCC5	IK6	5-(azetidine-1-carbonyl)-1-methyl-n-[(4r)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1h-pyrazole-4-carboxamide
[nH]1c2ccc(cc2nc1c3ccncc3)c4ccc5[nH]c(nc5c4)c6ccncc6	IK7	ridinilazole
CN(C)Cc1nccn1c2ccc(NC(=O)c3cc(nn3c4ccc5onc(N)c5c4)C(F)(F)F)c(F)c2	IK8	1-(3-amino-1,2-benzisoxazol-5-yl)-n-(4-{2-[(dimethylamino)methyl]-1h-imidazol-1-yl}-2-fluorophenyl)-3-(trifluoromethyl)-1h-pyrazole-5-carboxamide
OCCNc1cc(F)cc2N=C(Cc3ccc4OCOc4c3)N5NC(=N)N=C5c12	IK9	2-{[(2z)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-2-imino-2,3-dihydro[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino}ethanol
CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F	IKA	(3~{r},5~{r})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CCCCC4	IKB	(4s)-5,8-dimethyl-2-{2-[1-methyl-3-(piperidin-1-yl)-1h-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine
Oc1cccc(c1)c2csc(NC(=O)CSC3=Nc4nccnc4C(=O)N3CCc5ccccc5)n2	IKC	~{n}-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide
CC(C)(C)c1cc([nH]n1)Nc2ccnc(Nc3ccc(CC#N)cc3)n2	IKD	2-[4-[[4-[(3-~{tert}-butyl-1~{h}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile
CNC(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4	IKE	n~4~,1-dimethyl-n~5~-[(4r)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1h-pyrazole-4,5-dicarboxamide
O=[S@@](Cc1ccccc1)c2ccccc2	IKF	phenylsulfinylmethylbenzene
COc1ccc(cc1OC)c2noc(n2)C(=O)N[C@H](Cc3ccc(cc3)C(=O)N4CCC4)C#N	IKG	~{n}-[(1~{r})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
Cn1cc(nc1C#Cc2ccc3nc(C)c(CO)n3n2)c4ccccc4	IKH	{(4s)-2-methyl-6-[(1-methyl-4-phenyl-1h-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl}methanol
B[PH]1(CCCC1)c2ccc(C[C@H](N)C(O)=O)cc2	IKJ	(2~{s})-2-azanyl-3-[4-(1-boranyl-1$l^{5}-phospholan-1-yl)phenyl]propanoic acid
Clc1ccc(nc1)N2CC[C@H](C2)NC(=O)c3nc(ccc3Nc4cncnc4)C5CC5	IKK	n-[(3r)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
Cc1cc(C)n(n1)c2ccc(CC(=O)Nc3noc4CCCCc34)cc2	IKL	2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-~{n}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide
OC(=O)C[C@@]12O[C@H]3C=CCN[C@H]3[C@@H]1C(=O)N[C@H]2C(O)=O	IKM	(4as,5ar,6r,8as,8bs)-5a-(carboxymethyl)-8-oxo-2,4a,5a,6,7,8,8a,8b-octahydro-1h-pyrrolo[3',4':4,5]furo[3,2-b]pyridine-6-carboxylic acid
CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccccc4N	IKN	(3~{r},5~{r})-5-[3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol
Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N(C)C4CC4	IKO	n-cyclopropyl-5-{2-[(4s)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl}-n,1-dimethyl-1h-1,2,4-triazol-3-amine
OC1=CC(=O)O[C@H](C1)/C=C/[C@H]2CCCC[C@@H]2c3ccccc3	IKQ	(6r)-4-hydroxy-6-{(e)-2-[(1r,2s)-2-phenylcyclohexyl]ethenyl}-5,6-dihydro-2h-pyran-2-one
CO\N=C(C(=O)OC)/c1ccccc1COc2cc(C)c(I)cc2C	IKR	methyl (2e)-{2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl}(methoxyimino)ethanoate
NC1=NC(=O)N(C=C1)[C@@H]2[Se][C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	IKS	[(2~{r},3~{s},4~{r},5~{r})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)selenolan-2-yl]methyl dihydrogen phosphate
C[C@H](N)[C@@H](CCCCCC(O)=O)CC(O)=O	IKT	3-(1-aminoethyl)nonanedioic acid
C[C@H]1CCCN1c2nn(C)c(CCc3nn4c(C)cnc(C)c4n3)n2	IKU	(4s)-5,8-dimethyl-2-(2-{1-methyl-3-[(2s)-2-methylpyrrolidin-1-yl]-1h-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC	IKV	[(2~{r})-2-hexadecanoyloxy-3-[(2~{s},3~{s},4~{r},5~{r},6~{s})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-propyl] hexadecanoate
CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccccc4	IKW	(3~{r},5~{r})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
OCCC1=CN(NN1)c2cc(nc(c2)C(O)=O)C(O)=O	IKX	4-(4-(2-hydroxyethyl)-1h-1,2,3-triazol-1-yl)pyridine-2,6-dicarboxylic acid
ONC(=O)c1coc(n1)c2ccccc2C(F)(F)F	IKY	n-hydroxy-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
Cn1ncc(C(=O)NCc2ccccn2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5	IKZ	1-methyl-n~5~-[(4r)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-n~4~-[(pyridin-2-yl)methyl]-1h-pyrazole-4,5-dicarboxamide
CC[C@H](C)[C@H](N)C(O)O	IL0	(2s,3s)-2-amino-3-methylpentane-1,1-diol
CC(C)Oc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)[C@H](Cc3c[nH]nn3)NC(=O)c4ccc(NC(=O)c5ccc(cc5)C#N)cn4)cn2)C(=O)Nc6ccc(cc6)C(O)=O	IL1	4-[[4-[[5-[[(2s)-2-[[5-[(4-cyanophenyl)carbonylamino]pyridin-2-yl]carbonylamino]-3-(1h-1,2,3-triazol-4-yl)propanoyl]amino]pyridin-2-yl]carbonylamino]-2-oxidanyl-3-propan-2-yloxy-phenyl]carbonylamino]benzoic acid
CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2CC(/C[C@H]12)=C\CCCC(O)=O	IL2	(5e)-5-[(3as,4r,5r,6as)-5-hydroxy-4-[(1e,3s,4r)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1h)-ylidene]pentanoic acid
CC#CCOc1ccc(CN[S](N)(=O)=O)cc1	IL3	1-but-2-ynoxy-4-[(sulfamoylamino)methyl]benzene
CCCN(C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F	IL4	(3~{r},5~{r})-3-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
N[S](=O)(=O)c1ccc2C(=O)N[S](=O)(=O)c2c1	IL5	3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide
FC(F)(F)Cn1ccc(NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)n1	IL6	6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-n-[1-(2,2,2-trifluoroethyl)-1h-pyrazol-3-yl]pyridine-2-carboxamide
CN=C1C=CC2=C(c3ccc(cc3C)C(=O)NCCOCCOCCCCCCCl)c4ccc(N)cc4[Si](C)(C)C2=C1	IL7	4-(7-azanyl-5,5-dimethyl-3-methylimino-benzo[b][1]benzosilin-10-yl)-n-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-3-methyl-benzamide
COc1ccc(cc1OC)c2noc(n2)C(=O)NCCc3ccc(cc3)C(=O)N4CCC4	IL8	~{n}-[2-[4-(azetidin-1-ylcarbonyl)phenyl]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
Cn1ncc(NC(=O)c2nc(cnc2Nc3cncnc3)C4CC4)c1C(=O)NCC(C)(C)O	IL9	6-cyclopropyl-n-{5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methyl-1h-pyrazol-4-yl}-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
CC[C@H](C)[C@H](N)C(=O)N[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	ILA	n-[isoleucinyl]-n'-[adenosyl]-diaminosufone
OC(=O)C1=C(CCC1)C(=O)Nc2c(F)cc(cc2F)c3cccc(OC(F)(F)F)c3	ILB	2-({[3,5-difluoro-3'-(trifluoromethoxy)biphenyl-4-yl]amino}carbonyl)cyclopent-1-ene-1-carboxylic acid
COc1cccc(c1)c2ccc(NC(=O)c3ccsc3C(O)=O)c(F)c2	ILC	3-{[(3-fluoro-3'-methoxybiphenyl-4-yl)amino]carbonyl}thiophene-2-carboxylic acid
CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]2CC[C@@](CC)(O2)[C@H](C)O)C(=O)N3[C@H](C)[C@@H](OC3=O)c4ccccc4	ILD	(4r,5s)-3-[(2r)-2-{(2s,2'r,4s,5s,5'r)-2,5'-diethyl-5'-[(1s)-1-hydroxyethyl]-4-methyloctahydro-2,2'-bifuran-5-yl}butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CC[C@H](C)[C@H](N)C(O)=O	ILE	isoleucine
CC[C@H](C)[C@H]([NH-])C([O-])=O	ILE_LEO2	l-isoleucine c-terminal deprotonated fragment
CC[C@H](C)[C@H]([NH-])C(O)=O	ILE_LEO2H	l-isoleucine c-terminal protonated fragment
CC[C@H](C)[C@H](N)C(O)=O	ILE_LFOH	l-isoleucine free neutral
CC[C@H](C)[C@H]([NH3+])C([O-])=O	ILE_LFZW	l-isoleucine free zwitterion
CC[C@H](C)[C@H]([NH-])[C-]=O	ILE_LL	l-isoleucine-linking embedded fragment
CC[C@H](C)[C@H]([NH3+])[C-]=O	ILE_LSN3	l-isoleucine n-terminal protonated fragment
OC(=O)c1sccc1C(=O)Nc2c(F)cc(cc2F)c3cccc(OC(F)(F)F)c3	ILF	3-({[3,5-difluoro-3'-(trifluoromethoxy)biphenyl-4-yl]amino}carbonyl)thiophene-2-carboxylic acid
[NH3+][C@@H](CCC=O)C(O)=O	ILG	glutamyl group
OC(=O)C1=C(C=CC1)C(=O)Nc2c(F)c(F)c(c(F)c2F)c3cccc(OC(F)(F)F)c3	ILH	2-({[2,3,5,6-tetrafluoro-3'-(trifluoromethoxy)biphenyl-4-yl]amino}carbonyl)cyclopenta-1,3-diene-1-carboxylic acid
CC(C)C[C@H](NC(=O)c1oc2ccccc2c1)C(=O)N[C@H]3C=C[C@@H](C)N(C[C@@H]3O)[S](=O)(=O)c4ccccn4	ILI	n-[(1s)-1-({[(3s,4s,7r)-3-hydroxy-7-methyl-1-(pyridin-2-ylsulfonyl)-2,3,4,7-tetrahydro-1h-azepin-4-yl]amino}carbonyl)-3-methylbutyl]-1-benzofuran-2-carboxamide
C[NH+]=C1C=CC2=C(c3cc(ccc3C(O)=O)C(=O)NCCOCCOCCCCCCCl)c4ccc(N)cc4[Si](C)(C)C2=C1	ILJ	(e)-[7-azanyl-10-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium
O[C@H]1[C@@H](O)[C@@H]([Se][C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O	ILK	[(2~{r},3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)selenolan-2-yl]methyl dihydrogen phosphate
NCC1=CC(=O)Nc2ccc(Cl)cc12	ILL	4-(aminomethyl)-6-chloroquinolin-2(1h)-one
CC[C@H](C)[C@H](N)C(=O)OC	ILM	methyl l-isoleucinate
Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3cc4nc(nn4cn3)c5ccccc5	ILN	1-methyl-4-(morpholine-4-carbonyl)-n-[(4s)-2-phenyl[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-1h-pyrazole-5-carboxamide
CC(=N)NCCC[C@H](N)C(O)=O	ILO	n5-iminoethyl-l-ornithine
CC[C@H](C)[C@@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	ILP	n-[o-phosphono-pyridoxyl]-isoleucine
CNc1ccc2c(c1)[Si](C)(C)c3cc(N)ccc3[C@@]24N(C#N)C(=O)c5ccc(cc45)C(=O)NCCOCCOCCCCCCCl	ILQ	(10r)-7-azanyl-n-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-2'-cyano-5,5-dimethyl-3-(methylamino)-1'-oxidanylidene-spiro[benzo[b][1]benzosiline-10,3'-isoindole]-5'-carboxamide
CC1=NCCC[C@]12CCCCC23OCCO3	ILR	spiroimine (+)-4 r
Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc3nc4ccccc4n3C	ILS	4-(azetidine-1-carbonyl)-1-methyl-n-[2-(1-methyl-1h-benzimidazol-2-yl)ethyl]-1h-pyrazole-5-carboxamide
Cn1cc(NC(=O)c2nc(NC(=O)CNC(N)=N)cn2C)cc1C(=O)NCCC(N)=N	ILT	monoimidazole lexitropsin
C[NH+]=C1C=CC2=C(c3ccc(N)cc3[Si](C)(C)C2=C1)c4cc(ccc4C(=O)NC#N)C(=O)NCCOCCOCCCCCCCl	ILU	[7-azanyl-10-[5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-(cyanocarbamoyl)phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium
CC(C)[C@@H]1N(C)c2cccc3[nH]cc(C[C@@H](CO)NC1=O)c23	ILV	(2s,5s)-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3h-[1,4]diazonino[7,6,5-cd]indol-3-one
COc1cc(OC)cc(OC)c1	ILW	1,3,5-trimethoxybenzene
C[C@H]([C@H](N)C(O)=O)[C@@H](O)CO	ILX	4,5-dihydroxyisoleucine
CC(C)NCCCC[C@H](N)C(O)=O	ILY	n~6~-propan-2-yl-l-lysine
Cn1cc(nc1CCNC(=O)c2n(C)ncc2C(=O)N3CCC3)c4ccccc4	ILZ	4-(azetidine-1-carbonyl)-1-methyl-n-[2-(1-methyl-4-phenyl-1h-imidazol-2-yl)ethyl]-1h-pyrazole-5-carboxamide
COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](Cc4c[nH]nn4)NC(=O)c5ccc(NC(=O)c6ccc7cc(O)ccc7c6)cc5)cn3)c(OCCN)c2O)C(O)=O	IM0	4-[[3-(2-azanylethoxy)-2-oxidanyl-4-[[5-[[(2~{s})-2-[[4-[(6-oxidanylnaphthalen-2-yl)carbonylamino]phenyl]carbonylamino]-3-(1~{h}-1,2,3-triazol-4-yl)propanoyl]amino]pyridin-2-yl]carbonylamino]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid
CC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)c3[nH]ccn3	IM1	(2r,4s,5s,1's)-2-phenylmethyl-4-hydroxy-5-(tert-butoxycarbonyl)amino-6-phenyl hexanoyl-n-(1'-imidazo-2-yl)-2'-methylpropanamide
C[C@@H](O)[C@@H](C=O)[C@H]1CC(=C(N1)C(O)=O)SCCNC=N	IM2	(5r)-5-[(1s,2r)-1-formyl-2-hydroxypropyl]-3-[(2-{[(e)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1h-pyrrole-2-carbox ylic acid
OC(=O)C(=N)Cc1ccc(O)c(O)c1	IM3	(2e)-3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid
[O-][N+](=O)\N=C\1NCCN\1Cc2ccc(Cl)nc2	IM4	(2e)-1-[(6-chloropyridin-3-yl)methyl]-n-nitroimidazolidin-2-imine
NC1=Nc2c(CN3C[C@H](O)[C@@H](CO)C3)c[nH]c2C(=O)N1	IM5	2-amino-7-{[(3r,4r)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3,5-dihydro-4h-pyrrolo[3,2-d]pyrimidin-4-one
CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)n4ccnc4	IM6	4-tert-butyl-n-[6-(1h-imidazol-1-yl)imidazo[1,2-a]pyridin-2-yl]benzamide
CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c6cc(Cl)ccc6[nH]c15)NC4=O	IM7	(5as,12as,13as)-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1h,5h,6h-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
CC[C@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c3ccc(OC)cc13	IM8	2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1h-indol-3-yl]-n-[(1r)-1-(hydroxymethyl)propyl]acetamide
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)n2	IM9	2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1h-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol
C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc5cccc(c5)C(N)=N)cc1	IMA	[4-({[5-benzyloxy-1-(3-carbamimidoyl-benzyl)-1h-indole-2-carbonyl]-amino}-methyl)-phenyl]-trimethyl-ammonium
O[P](O)(=O)C(Nc1nccc2ccccc12)[P](O)(O)=O	IMB	[(isoquinolin-1-ylamino)-phosphono-methyl]-phosphonic acid
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=NC1=O)N	IMC	n1-[2-deoxy-ribofuranosyl]-[2-amino-5-methyl-4-oxo-4h-pyrimidine]-5'-monophosphate
[nH]1cc[nH+]c1	IMD	imidazole
O|[Cu](|O)(n1ccnc1)(n2ccnc2)(n3ccnc3)n4ccnc4	IME	tetra(imidazole)diaquacopper (ii)
O.O.[Cu+].[nH]1ccnc1.[nH]2ccnc2.[nH]3ccnc3.[nH]4ccnc4	IMF	tetra(imidazole)diaquacopper (i)
NC1=Nc2c(c[nH]c2C(=O)N1)[C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O	IMG	1,4-dideoxy-1,4-imino-1-(s)-(9-deazaguanin-9-yl)-d-ribitol
OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3C(=O)NC=Nc23	IMH	1,4-dideoxy-4-aza-1-(s)-(9-deazahypoxanthin-9-yl)-d-ribitol
OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=N)N[C@H]12	IMI	2-iminobiotin
CN(Cc1c(C)n(C)c2ccccc12)C(=O)\C=C\c3cnc4NC(=O)CCc4c3	IMJ	(2e)-n-[(1,2-dimethyl-1h-indol-3-yl)methyl]-n-methyl-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide
Cc1ccc2[nH]c(nc2c1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O	IMK	2-(beta-d-glucopyranosyl)-5-methyl-1-benzimidazole
CC[C@H](C)[C@H](NC)C(O)=O	IML	n-methyl-isoleucine
COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(I)cc3	IMM	1-(4-iodobenzoyl)-5-methoxy-2-methyl indole-3-acetic acid
COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3	IMN	indomethacin
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(O[P](O)(O)=O)ncnc23	IMO	6-o-phosphoryl inosine monophosphate
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23	IMP	inosinic acid
OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2cccc3cccnc23	IMQ	(2r,3r,4s)-2-(hydroxymethyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3,4-diol
OC[C@H]1NC[C@H](O)[C@@H]1O	IMR	iminoribitol
CC[C@@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c3ccc(OC)cc13	IMS	2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1h-indol-3-yl]-n-[(1s)-1-(hydroxymethyl)propyl]acetamide
Cn1cc(N)nc1C(O)=O	IMT	4-amino-(1-methylimidazole)-2-carboxylic acid
NC1=Nc2c([nH]cc2[C@@H]3N[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)N1	IMU	phosphoric acid mono-[5-(2-amino-4-oxo-4,5-dihydro-3h-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-pyrrolidin-2-ylmethyl] ester
OC(=O)c1c(CN2C(=O)Cc3ccccc23)ccc4OCOc14	IMV	5-[(2-oxo-2,3-dihydro-1h-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid
CC(C)C1=CC(=O)C(=CC1=O)C	IMW	2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione
OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3[nH]c4ccc(F)cc4c3	IMX	[(1r,2r)-2-{[(5-fluoro-1h-indol-2-yl)carbonyl]amino}-2,3-dihydro-1h-inden-1-yl]acetic acid
COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNCC3)c4ccc(Cl)cc4)c5ccc(Cl)cc5	IMY	1-{[4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1h-imidazol-1-yl]carbonyl}piperazine
CCOc1cc(OC)ccc1C2=N[C@H]([C@H](N2C(=O)N3CCN(CCO)CC3)c4ccc(Br)cc4)c5ccc(Br)cc5	IMZ	cis-[4,5-bis-(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
[In+3]	IN	indium (iii) ion
CC(C)(C)CN1C(=O)[C@@H](CC(=O)N[C@@H](CC(O)=O)C(O)=O)O[C@H](c2cccc3ccccc23)c4cc(Cl)ccc14	IN0	n-{2-[trans-7-chloro-1-(2,2-dimethyl-propyl)-5-naphthalen-1-yl-2-oxo-1,2,3,5-tetrahydro-benzo[e] [1,4]oxazepin-3-yl]-acetyl}-aspartic acid
CCC(=O)OCC(O)(O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	IN1	4-(beta-d-glucopyranosyloxy)-2,2-dihydroxybutyl propanoate
CN(C)C(=O)NN(CCCCN)C(O)=O	IN2	n,n-dimethylcarbamoyl-alpha-azalysine
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c2cccc(OCc3ccccc3)c2	IN3	1-(n-benzyloxycarbonyl-l-leucinyl)-5-(3-benzyloxy benzoyl)carbohydrazide
COC(=O)C[C@H](CCc1ccc(cc1)C(N)=N)c2cccc(c2)C(N)=N	IN4	+/-methyl 4-(aminoiminomethyl)-beta-[3-inh (aminoimino)phenyl]benzene pentanoate
C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O	IN5	{1-[(3-hydroxy-methyl-5-phosphonooxy-methyl-pyridin-4-ylmethyl)-amino]-ethyl}-phosphonic acid
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)OCc3ccccc3	IN6	n-[2-[1-(n-benzyloxycarbonylamino)-3-methylbutyl]thiazol-4-ylcarbonyl]-n'-(benzyloxycarbonyl-l-leucinyl)hydrazide
OC(=O)CN[S](=O)(=O)c1ccc(cc1)N2CCC(CC2)c3ccccc3	IN7	[4-(4-phenyl-piperidin-1-yl)-benzenesulfonylamino]-acetic acid
Sc1sc(NC(=O)C[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)nn1	IN8	[2-(5-mercapto-[1,3,4]thiadiazol-2-ylcarbamoyl)-1-phenyl-ethyl]-carbamic acid benzyl ester
CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc2sc(S)nn2	IN9	2-[3-(5-mercapto-[1,3,4]thiadiazol-2yl)-ureido]-n-methyl-3-pentafluorophenyl-propionamide
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2	INA	1,5-bis(n-benzyloxycarbonyl-l-leucinyl)carbohydrazide
CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](O)(=O)OCCSC)NC(C)=O	INB	1-octadecyl-2-acetamido-2-deoxy-sn-glycerol-3-phosphoethylmethyl sulfide
COC(=O)[C@@H](CC(C)C)N(O)C(C)=O	INC	2-(acetyl-hydroxy-amino)-4-methyl-pentanoic acid methyl ester
[nH]1ccc2ccccc12	IND	indole
[O-][N+](=O)c1cccc2c(Br)n[nH]c12	INE	3-bromo-7-nitroindazole
ONC(=O)N[C@H](Cc1ccccc1)C(O)=O	INF	d-[(n-hydroxyamino)carbonyl]phenylalanine
NC(=O)N[C@@H](Cc1ccccc1)C(O)=O	ING	d-[(amino)carbonyl]phenylalanine
C[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc2ccccc2)C(O)=O	INH	n-(r-carboxy-ethyl)-alpha-(s)-(2-phenylethyl)glycyl-l-arginine-n-phenylamide
OC[C@@H](O)[C@@H](O)[C@@H](O)CNC1=C(C(=O)NC(=O)N1)[N+]([O-])=O	INI	5-nitro-6-ribityl-amino-2,4(1h,3h)-pyrimidinedione
OC[C@@H](O)[C@@H](O)[C@@H](O)CNc1nc(O)nc(O)c1CCCCC[P](O)(O)=O	INJ	5-(6-d-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid
CC[C@H](COc1ccccc1)O[P@](C)(Cl)=O	INK	(rp,sp)-o-(2r)-(1-phenoxybut-2-yl)-methylphosphonic acid chloride
COc1cccc(c1)N2C(=Cc3cc(sc3[S]2(=O)=O)[S](N)(=O)=O)CN4CCOCC4	INL	6-[n-(3-methoxy-phenyl)-3-(morpholin-4-ylmethyl)-2h-thieno[3,2-e]-1,2-thiazine-1,1,-dioxide]-sulfonamide
COCCCN1C=C(N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=O	INM	4-amino-6-[n-(3-methoxylpropyl)-2h-thieno[3,2-e][1,2]thiazine 1,1-dioxide]-sulfonamide
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCCN)C(C)(C)C	INN	n-{(2r)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-l-valyl-n-(2-aminoethyl)-l-alaninamide
OC(=O)c1cc[n+]([O-])c(O)c1	INO	2-hydroxyisonicotinic acid n-oxide
CC(C)C[C@@H](CN1C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccncc2)C(=O)C1)NC(=O)OCc3ccccc3	INP	4-[[n-[(phenylmethoxy)carbonyl]-/nl/n-leucyl]amino]-1[(2s)-2-[[[4-(pyridinylmethoxy)carbonyl]amino]-4-methylpent/nyl]-3-pyrrolidinone/n
N[S](=O)(=O)c1sc2c(C=C(CN3CCOCC3)N(c4cccc(O)c4)[S]2(=O)=O)c1	INQ	6-[n-(3-hydroxy-phenyl)-3-(morpholin-4-ylmethyl)-2h-thieno[3,2-e]-1,2-thiazine-1,1,-dioxide]-sulfonamide
O[S](=O)(=O)c1ccc2NC(=O)\C(=C3/Nc4ccccc4C3=O)c2c1	INR	2',3-dioxo-1,1',2',3-tetrahydro-2,3'-biindole-5'-sulfonic acid
O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	INS	1,2,3,4,5,6-hexahydroxy-cyclohexane
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)Cc2ccccc2	INT	[[phenylmethyloxy-carbonyl]-alaninyl]-valinyl-[phenyl-1-hydroxyprop-2-yl]-amine
OC1=C([C@@H](C2CC2)c3cccc(N[S](=O)(=O)c4ccccc4)c3)C(=O)OC5=C1CCCCCC5	INU	n-(3-cyclopropyl(5,6,7,8,9,10-hexahydro-2-oxo-2h-cycloocta[b]pyran-3-yl)methyl)phenylbenzensulfonamide
N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(F)cc2	INV	4-(aminosulfonyl)-n-[(4-fluorophenyl)methyl]-benzamide
N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(F)cc2F	INW	4-(aminosulfonyl)-n-[(2,4-difluorophenyl)methyl]-benzamide
CCCCCNC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(O)=O	INX	2-(carboxymethoxy)-5-[(2s)-2-({(2s)-2-[(3-carboxypropanoyl)amino]-3-phenylpropanoyl}amino)-3-oxo-3-(pentylamino)propyl]benzoic acid
CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)c2ccc(Cl)cc2	INY	carpropamide
CCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)N[C@@H](Cc2ccccc2)C(O)=O	INZ	2-{4-[(2s)-2-[({[(1s)-1-carboxy-2-phenylethyl]amino}carbonyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy}malonic acid
CC(C)[C@@H](NC(=O)[C@@H](NC(=O)CCC[C@H](N)C(O)=O)C=S)C(O)=O	IO0	(2s)-2-azanyl-6-[[(2r)-1-[[(2r)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanylidene-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid
OC(=O)Cc1ccc(OCc2ccccc2)cc1	IO2	2-(4-phenylmethoxyphenyl)ethanoic acid
CC[C@@H](Cc1c(I)cc(I)c(O)c1I)C(O)=O	IO3	iophenoxic acid
Clc1cc(NC(=O)c2ccc3cc(nn3c2)c4ccccc4)ccn1	IO4	(8s)-n-(2-chloropyridin-4-yl)-2-phenylpyrazolo[1,5-a]pyridine-6-carboxamide
CCc1c(C#N)c(S[C@H](C(N)=O)c2ccccc2)nc(N3CCCN(CCO)CC3)c1C#N	IO5	(2s)-2-({3,5-dicyano-4-ethyl-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridin-2-yl}sulfanyl)-2-phenylacetamide
CCCCCN1C(=O)c2ccc(cc2[S]1(=O)=O)[S](N)(=O)=O	IO6	1,1,3-tris(oxidanylidene)-2-pentyl-1,2-benzothiazole-6-sulfonamide
Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn(CC(F)F)n3	IO7	4-(azetidine-1-carbonyl)-n-[1-(2,2-difluoroethyl)-1h-pyrazol-3-yl]-1-methyl-1h-pyrazole-5-carboxamide
NCC1=NC(=C\c2c[nH]c3ccccc23)/C(=O)N1CC(O)=O	IO8	2-[2-(aminomethyl)-4-(1h-indol-3-ylmethyl)-5-oxidanylidene-4h-imidazol-1-yl]ethanoic acid
O[C@H](CC(=O)C(O)=O)C(O)=O	IO9	(2~{r})-2-oxidanyl-4-oxidanylidene-pentanedioic acid
N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cc(F)ccc2F	IOA	4-(aminosulfonyl)-n-[(2,5-difluorophenyl)methyl]-benzamide
OCc1cccc(I)c1	IOB	3-iodo-benzyl alcohol
N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(F)c(F)c2F	IOC	4-(aminosulfonyl)-n-[(2,3,4-trifluorophenyl)methyl]-benzamide
[I-]	IOD	iodide ion
N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2c(F)cc(F)cc2F	IOE	4-(aminosulfonyl)-n-[(2,4,6-trifluorophenyl)methyl]-benzamide
N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cc(F)c(F)c(F)c2	IOF	4-(aminosulfonyl)-n-[(3,4,5-trifluorophenyl)methyl]-benzamide
C[C@H](CCc1ccc(O)cc1)NC(=O)Cc2c([nH]c3cc(OCCN4CCCCC4)ccc23)c5ccccc5	IOG	n-[(1r)-3-(4-hydroxyphenyl)-1-methylpropyl]-2-[2-phenyl-6-(2-piperidin-1-ylethoxy)-1h-indol-3-yl]acetamide
CC(C)O	IOH	2-propanol, isopropanol
CCN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(OCCF)c4	IOI	n~4~-ethyl-n~5~-{(4s)-2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl}-n~4~,1-dimethyl-1h-pyrazole-4,5-dicarboxamide
C[C@H](CCc1ccc(O)cc1)NC(=O)Cc2c([nH]c3ccccc23)c4ccccc4	IOK	n-[(1r)-3-(4-hydroxyphenyl)-1-methylpropyl]-2-(2-phenyl-1h-indol-3-yl)acetamide
Oc1ccc(I)cc1	IOL	4-iodophenol
CN(CC(O)=O)C(N)N	IOM	(diaminomethyl-methyl-amino)-acetic acid
C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(C)=C	ION	aristolochene
NC1=Nc2n(c[n+](Cc3ccc(F)c(F)c3)c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O	IOO	 n7-(3,4-difluorobenzyl) guanosine 5'-monophosphate
OC(=O)CCc1c[nH]c2ccccc12	IOP	indolylpropionic acid
Oc1cc2Oc3cc(O)c(Cl)cc3[C@@]4(OC(=O)c5ccccc45)c2cc1Cl	IOQ	2',7'-bis(chloranyl)-3',6'-bis(oxidanyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
C[C@H]1NC(=NC1=O)NCCC[C@H](N)C(O)=O	IOR	n~5~-[(5r)-5-methyl-4-oxo-4,5-dihydro-1h-imidazol-2-yl]-l-ornithine
O[S](=O)(=O)Oc1c[nH]c2ccccc12	IOS	3-sulfooxy-1h-indole
NC(=N)NCCC[C@H](NCC(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O	IOT	arginine-n-methylcarbonyl phosphoric acid 5'-adenosine ester
C[C@H]1CCN(C1)c2nn(C)c(CCc3nn4c(C)cnc(C)c4n3)n2	IOU	(4s)-5,8-dimethyl-2-(2-{1-methyl-3-[(3s)-3-methylpyrrolidin-1-yl]-1h-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine
CCOC(=O)c1c(C)c(sc1NC(=O)[C@H]2CCCC[C@H]2C(O)=O)C(N)=O	IOV	(1r,2s)-2-{[5-carbamoyl-3-(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
C[C@](O)(CC(=O)C(O)=O)C(O)=O	IOW	(2~{s})-2-methyl-2-oxidanyl-4-oxidanylidene-pentanedioic acid
O[S](=O)(=O)Cc1ccccc1	IOX	phenylmethanesulfonic acid
N[C@H](Cc1ccc(I)cc1)C(O)=O	IOY	p-iodo-d-phenylalanine
Cn1nc(CCc2nn3c(C)cnc(C)c3n2)nc1N4CCCC4	IOZ	(4s)-5,8-dimethyl-2-{2-[1-methyl-5-(pyrrolidin-1-yl)-1h-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine
CC(C)c1ccccc1O	IP0	2-(1-methylethyl)phenol
CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(O)=O)C(=O)N2[C@H]1C(O)=O	IP1	isopenicillin n
O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O	IP2	d-myo-inositol-4,5-bisphosphate
CC(C)CCO	IP3	1-hydroxy-3-methylbutane
CN1C(=O)CCC1(C)C	IP4	1-methyl-2-oxy-5,5-dimethyl pyrrolidine
O[C@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	IP5	(1r,2s,3r,4s,5s,6r)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]
Nc1ncccc1NCc2cccc(c2)c3ccc4cc[nH]c4c3	IP6	n~3~-[3-(1h-indol-6-yl)benzyl]pyridine-2,3-diamine
Nc1ncccc1NCc2cc(ccc2OCc3ccccn3)c4ccc5cc[nH]c5c4	IP7	n~3~-[5-(1h-indol-6-yl)-2-(pyridin-2-ylmethoxy)benzyl]pyridine-2,3-diamine
CC(=C)CCO[P](O)(O)=O	IP8	isopentenyl phosphate
CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC	IP9	(2r)-3-{[(r)-{[(1s,2s,3r,4s,5s,6s)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctanoate
CC(C)O	IPA	isopropyl alcohol
CC(C)c1ccc(C)cc1O	IPB	5-methyl-2-(1-methylethyl)phenol
CC(C)N(C(=O)c1ccc(C)cc1)c2cc(sc2C(O)=O)c3ccccc3	IPC	3-[isopropyl(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid
O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O[P]([O-])([O-])=O)[C@H](O)[C@H]1O	IPD	d-myo-inositol-1-phosphate
CC(=C)CCO[P@](O)(=O)O[P](O)(O)=O	IPE	3-methylbut-3-enyl trihydrogen diphosphate
CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(C)=O)C(C)C	IPF	n-acetyltryptophyl-n~1~-{3-[1-(n-acetyltryptophylvalyl)pyrrolidin-2-yl]-1-benzyl-2,3-dihydroxypropyl}valinamide
CC(C)NCC(O)=O	IPG	n-isopropyl glycine
Oc1ccccc1	IPH	phenol
CC(C)CC[P](O)(O)=O	IPI	3-methylbutylphosphonic acid
Oc1ccc(cc1)\C=C\C(=O)c2ccccc2	IPJ	4-hydroxy-chalcone
O=C(N1CCC(CC1)Cc2ccccc2)c3ccc(CSc4[nH]c5cnccc5n4)cc3	IPK	2-({4-[(4-benzylpiperidin-1-yl)carbonyl]benzyl}sulfanyl)-3h-imidazo[4,5-c]pyridine
O[P](O)(=O)OCCCc1c[nH]c2ccccc12	IPL	indole-3-propanol phosphate
CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O	IPM	3-isopropylmalic acid
[NH3+]CCN(CC(O)=O)C(=O)CN1C=C(I)C(=O)NC1=O	IPN	2-aminoethylglycine-carbonylmethylene-5-iodouracil
N[C@H](Cc1ccc(I)cc1)C(=O)NO	IPO	para-iodo-d-phenylalanine hydroxamic acid
O[P@@H](=O)CNC(=O)Cc1ccc(I)cc1	IPP	(p-iodophenylacetylamino)methylphosphinic acid
Nc1nc(O)c2c([nH]c[n+]2Cc3ccc(F)c(F)c3)n1	IPQ	n7-(3,4-difluorobenzyl) guanine
CC(C)CCO[P@](O)(=O)O[P](O)(O)=O	IPR	isopentyl pyrophosphate
O[P]([O-])([O-])=O	IPS	inorganic phosphate group
CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	IPT	1-methylethyl 1-thio-beta-d-galactopyranoside
CC(C)SC(N)=N	IPU	s-isopropyl-isothiourea
CN(c1ccnc(Nc2cc(cc(c2)[S](C)(=O)=O)N3CCOCC3)n1)c4cc(CO)ccc4C	IPV	[4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol
Clc1ccc(cc1)C(=O)c2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5	IPW	(4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{h}-pyrrolo[2,3-b]pyridin-3-yl]methanone
OC(=O)CCC[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3[nH]c4ccc(F)cc4c3	IPX	4-[(1r,2r)-2-{[(5-fluoro-1h-indol-2-yl)carbonyl]amino}-2,3-dihydro-1h-inden-1-yl]butanoic acid
Cn1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCC(=O)NCCC[NH+](C)C	IPY	imidazole-pyrrole polyamide
COc1nccnc1C(C)C	IPZ	2-isopropyl-3-methoxypyrazine
OC(=O)C1CCCC1	IQ0	cyclopentanecarboxylic acid
CC(C)(C)c1[nH]c(c2ccncc2)c(n1)c3cnc4ccccc4c3	IQ1	3-(2-tert-butyl-5-(pyridin-4-yl)-1h-imidazol-4-yl)quinoline
CC#CCN1C(=O)c2ccc(cc2[S]1(=O)=O)[S](N)(=O)=O	IQ2	2-but-2-ynyl-1,1,3-tris(oxidanylidene)-1,2-benzothiazole-6-sulfonamide
O=C(Nc1cnccc1C(=O)N2CCCC2)c3nc(ccc3Nc4cncnc4)C5CC5	IQ3	6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-n-[4-(pyrrolidine-1-carbonyl)pyridin-3-yl]pyridine-2-carboxamide
Oc1ccc(cc1)C(=S)NCCC(=S)NCCC(=S)NCCCNC(=S)CCNC(=S)CCNC(=S)c2ccc(O)cc2	IQ4	~{n}-[3-[[3-[3-[3-[3-[(4-hydroxyphenyl)carbothioylamino]propanethioylamino]propanethioylamino]propylamino]-3-sulfanylidene-propyl]amino]-3-sulfanylidene-propyl]-4-oxidanyl-benzenecarbothioamide
CC(=O)Nc1cc2nc(N)sc2cc1C	IQ5	n-(2-azanyl-6-methyl-1,3-benzothiazol-5-yl)ethanamide
Clc1cc(cc(NC2CCCCC2)n1)c3c[nH]c4ncccc34	IQ6	6-chloro-n-cyclohexyl-4-(1h-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
COCCNC(=O)c1ccc2n(CCOC)c(nc2c1)c3[nH]c(nc3)c4ccc(Cl)cc4	IQ7	2-(2-(4-chlorophenyl)-1h-imidazol-5-yl)-n,1-bis(2-methoxyethyl)-1h-benzo[d]imidazole-5-carboxamide
CC(=O)NCCNC(=O)c1ccc(cc1)C2=NCCS2	IQ8	n-(2-acetamidoethyl)-4-(4,5-dihydro-1,3-thiazol-2-yl)benzamide
Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn(n3)C4CCCC4	IQ9	4-(azetidine-1-carbonyl)-n-(1-cyclopentyl-1h-pyrazol-3-yl)-1-methyl-1h-pyrazole-5-carboxamide
OC(=O)Cc1c2NC(=O)c3ccccc3n2c4ccccc14	IQA	(5-oxo-5,6-dihydro-indolo[1,2-a]quinazolin-7-yl)-acetic acid
Brc1ccc(/C=C/CNCCN[S](=O)(=O)c2cccc3cnccc23)cc1	IQB	n-[2-(4-bromocinnamylamino)ethyl]-5-isoquinoline sulfonamide
CCC(=O)N1CC2(CCN(CC2)c3nc(NC4CCN(C)CC4)nc5c(F)c(c(Cl)cc35)c6c(C)ccc7[nH]ncc67)C1	IQC	1-[7-[6-chloranyl-8-fluoranyl-7-(5-methyl-1~{h}-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
Oc1cccc2C(=O)N=CCc12	IQD	5-hydroxyisoquinolin-1(4h)-one
N[S](=O)(=O)c1ccc2C(=O)N(CCc3ccccc3)[S](=O)(=O)c2c1	IQE	1,1,3-tris(oxidanylidene)-2-(2-phenylethyl)-1,2-benzothiazole-6-sulfonamide
CCc1ncc(C)c2nc(CCc3nc(nn3C)N4CCCC4)nn12	IQF	(4r)-5-ethyl-8-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1h-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine
Cn1c(N)nc2c1cc(NC3=Nc4n(cnc4C(=O)N3)[C@H]5C[C@H](O)[C@@H](CO[P](O)(O)=O)O5)c6ncccc26	IQG	n-(2-amino-3-methyl-3h-imidazo[4,5-f]quinolin-5-yl)-2'-deoxyguanosine 5'-(dihydrogen phosphate)
OC(=O)c1csc(CCc2cccc(Cl)c2)n1	IQH	2-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylic acid
Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccc4sc(NC(C)=O)nc4c3	IQJ	n-(2-acetamido-1,3-benzothiazol-5-yl)-4-(azetidine-1-carbonyl)-1-methyl-1h-pyrazole-5-carboxamide
COc1ccc(cc1)[S](=O)(=O)Nc2ccc(N[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24	IQK	n,n'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamide)
CNC(=N)c1ncccn1	IQL	n-methylpyrimidine-2-carboximidamide
CNCc1ccc(cc1)c2oc3c(cc(F)cc3C(N)=O)c2	IQM	5-fluoro-2-{4-[(methylamino)methyl]phenyl}-1-benzofuran-7-carboxamide
CCN1CCC(CC1)Oc2nc(N3CCC4(CC3)CN(C4)C(=O)CC)c5cc(Cl)c(c(F)c5n2)c6c(C)ccc7[nH]ncc67	IQN	1-[7-[6-chloranyl-2-(1-ethylpiperidin-4-yl)oxy-8-fluoranyl-7-(5-methyl-1~{h}-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
O=C1Nc2ccccc2N1C3CCN(CC3)Cc4ccc(cc4)c5nc6cc7[nH]cnc7cc6nc5c8ccccc8	IQO	1-(1-(4-(7-phenyl-1h-imidazo[4,5-g]quinoxalin-6-yl)benzyl)piperidin-4-yl)-1h-benzo[d]imidazol-2(3h)-one
C[C@H]1CNCCN1[S](=O)(=O)c2cccc3cnccc23	IQP	1-(5-isoquinolinesulfonyl)-2-methylpiperazine
OC(=O)c1cccc(c1)c2cccc(O)c2	IQQ	3-(3-hydroxyphenyl)benzoic acid
CC(C)(O)C#Cc1ccc2[nH]cc(c3ccnc(N)n3)c2c1	IQR	4-[3-(2-azanylpyrimidin-4-yl)-1~{h}-indol-5-yl]-2-methyl-but-3-yn-2-ol
CNCCN[S](=O)(=O)c1cccc2cnccc12	IQS	n-[2-(methylamino)ethyl]-5-isoquinolinesulfonamide
CCCCCCCC[C@H]1O[C@H]1C\C=C\C=C/[C@H](O)CC(=O)NC2=C[C@](C)(CC)OC2=O	IQT	korormicin
NCCN[S](=O)(=O)c1cccc2cnccc12	IQU	n-(2-aminoethyl)isoquinoline-5-sulfonamide
Cn1nc(nc1/C=C/c2nn3c(C)cnc(C)c3n2)c4c[nH]nc4	IQV	(4s)-5,8-dimethyl-2-{(e)-2-[1-methyl-3-(1h-pyrazol-4-yl)-1h-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyrazine
Cc1ccc(cc1)c2c[nH]c3nc(N)nc(N)c23	IQW	5-(p-tolyl)-7h-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CC(=O)Nc1sc(c(C)n1)c2cnc(F)c(N[S](=O)(=O)c3sc(C)nc3C)c2	IQX	n-[5-(5-{[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]amino}-6-fluoropyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]acetamide
CCC(O)(CC)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1	IQY	1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-ethyl-pent-1-yn-3-ol
O=C1CN2CCCC[C@H]2c3[nH]c4ccccc4c13	IQZ	(12bs)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7(6h)-one
[Ir+4]	IR	iridium ion
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[P@@]23O[W]45O[W]67O[P@]89O[W]%10%11O[W]1%12O[W]%13%14O[W]%15(O%12)O[W]%16%17O[W]%18%19O[P@@]%20%21O[W]%22%23O[W]%24%25O[P@]%26%27O[W]%28(O%18)O[W]%29%30O[W](O%19)(O%16)O[W]%31(O%20)(O%22)O[W](O%21)(O%17)(O%23)O[W](O2)(O%15)(O4)O[W](O3)(O%13)(O5)O[W]%32(O8)(O[W](O%10)(O%14)O[W]%33(O%11)O[W]%34%35O[W]%36%37O[P@]%38%39O[W]%40%41O[W]%42%43O[P@]%44%45O[W]%46(O%36)O[W]%47%48O[W](O%37)(O%34)O[W](O%38)(O%40)(O[W](O%39)(O%35)(O%41)O[W](O9)(O%33)(O6)O%32)O[W](O%44)(O%47)(O%42)O[W]%49(O%45)(O[W](O%46)(O%48)O[W]%50%51O[W]%52%53O[P@]%54%55O[W]%56%57O[W]%58%59O[P@@]%60%61O[W]%62(O%52)O[W]%63%64O[W](O%28)(O%29)O[W](O%26)(O%24)(O[W](O%27)(O%30)(O%25)O%31)O[W](O%60)(O%63)(O%58)O[W]%65(O%61)(O[W](O%62)(O%64)O[W](O%53)(O%50)O[W](O%54)(O%56)(O%65)O[W](O%55)(O%51)(O%57)O%49)O%59)O%43)O7	IR0	p8w48o184 polyoxometalate
O=C1N=Nc2nnc(cc12)c3c4ccccn4nc3c5ccccc5	IR1	5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-3h-pyrazolo[3,4-c]pyridazin-3-one
O=C1N(C=Nc2ccc(cc12)c3ccnc4ccccc34)c5ccc(cc5)N6CCOCC6	IR2	3-(4-morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one
[Ir+3]	IR3	iridium (iii) ion
CC(=O)c1cc(c2ccccn2)c3cc(ccn13)N4CCOCC4	IR4	1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone
CC(=O)c1cc(c2cc(Oc3ccccc3)ccn12)c4ccccc4CO	IR5	1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone
CC(=O)c1cc(c2cc(Oc3ccccc3)ccn12)c4ccccc4[S](C)(=O)=O	IR6	1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone
OC(=O)COc1ccc(cc1)C(=O)CN2CCN(CC2=O)C3CCNCC3	IR7	(4-{[2-oxo-4-(piperidin-4-yl)piperazin-1-yl]acetyl}phenoxy)acetic acid
O[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)N[C@@H]1CO[P](O)(O)=O	IR8	[(2r,3s,4r,5r)-3,4-dihydroxypyrrolidine-2,5-diyl]bis(methylene) bis[dihydrogen (phosphate)]
O[C@H]1[C@@H](O)[C@H](CO[P](O)(O)=O)N[C@H]1CO[P](O)(O)=O	IR9	[(2s,3r,4s,5s)-3,4-dihydroxypyrrolidine-2,5-diyl]bis(methylene) bis[dihydrogen (phosphate)]
COc1ccc(Br)cc1CC(O)=O	IRA	(5-bromo-2-methoxyphenyl)acetic acid
O\N=C1\C(Nc2ccc(cc12)C(O)=O)=C3\C(=O)Nc4c(Br)cccc34	IRB	(2z,3e)-7'-bromo-3-(hydroxyimino)-2'-oxo-1,1',2',3-tetrahydro-2,3'-biindole-5-carboxylic acid
CC(C)C[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	IRC	s-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl ]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (2r)-2-hydroxy-4-methyl-pentanethioate
CC[C@](C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1	IRD	(3~{s})-1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-methyl-pent-1-yn-3-ol
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4	IRE	gefitinib
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1I	IRF	1-deoxy-1-(8-iodo-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2h)-yl)-d-ribitol
Nc1ccc2c(NC3CC3)nc(nc2c1)c4ccccc4	IRG	n~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine
COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2	IRH	isorhamnetin
N.N.N.N.N.N.[Ir+3]	IRI	iridium hexammine ion
OC(=O)c1ccc(Cc2ccccc2)cc1	IRJ	4-benzylbenzoic acid
CCC[C@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O	IRK	(1r,2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]-2-{[n-({[(1r,2s)-2-propylcyclopropyl]methoxy}carbonyl)-l-leucyl]amino}propane-1-sulfonic acid
CN([C@@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(O)=O)C(=O)c5cc(C)cc(C)c5	IRL	(2r)-2-({(2s)-3-(biphenyl-4-yl)-2-[(3,5-dimethylbenzoyl)(methyl)amino]propanoyl}amino)-3-(1h-indol-3-yl)propanoic acid (non-preferred name)
CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O	IRM	1,2-dihydro-psi,psi-caroten-1-ol
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2ccnc2	IRN	1-(5-o-phosphono-beta-d-ribofuranosyl)-1h-imidazole
OC(=O)C1=C(I)C(=O)NC(=O)N1	IRO	5-iodo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
O[C@@H]1[C@@H](CO[P](O)(O)=O)N[C@H]([C@@H]1O)c2c[nH]c3C(=O)NC=Nc23	IRP	(1s)-1(9-deazahypoxanthin-9yl)1,4-dideoxy-1,4-imino-d-ribitol-5-phosphate
Fc1cc(F)c(c([Ir+3]c2cc(F)cc(F)c2c3ccccn3)c1)c4ccccn4.O=C5CCC(=O)N5Cc6ccc(nc6)c7ccccn7	IRQ	lambda-{1-([2,2'-bipyridin]-5-ylmethyl)pyrrolidine-2,5-dione}bis[2-(2,4-difluorophenyl)pyridine)]iridium(iii)
CCC[C@@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O	IRR	n-{(2s)-1-oxo-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-n~2~-({[(1r,2r)-2-propylcyclopropyl]methoxy}carbonyl)-l-leucinamide
CC(=C)CN	IRS	2-methylprop-2-en-1-amine
OCc1[nH]ncc1	IRU	1~{h}-pyrazol-5-ylmethanol
OC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCn2ccnc2	IRV	(2~{s})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid
COc1ccc(cc1)[C@@H]2C[C@H]2COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	IRW	(1s,2s)-1-hydroxy-2-{[n-({[(1r,2r)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-l-leucyl]amino}-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Cc1oc(nc1C(=O)NCCN2CCCCCC2=O)c3ccccc3	IRX	5-methyl-n-[2-(2-oxidanylideneazepan-1-yl)ethyl]-2-phenyl-1,3-oxazole-4-carboxamide
CCCCCC[Se]CCCCCCCC(=O)OC[C@@H](O)CO	IRY	[(2~{s})-2,3-bis(oxidanyl)propyl] 8-hexylselanyloctanoate
CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1c2cccc(Cl)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O	IRZ	n~2~-({[(1r,2r)-2-(3-chlorophenyl)cyclopropyl]methoxy}carbonyl)-n-{(2s)-1-oxo-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-leucinamide
COc1ccc(Br)cc1OC	IS0	4-bromanyl-1,2-dimethoxy-benzene
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]2cccc(/C=C/C(=O)NCCCCC3CCN(CC3)C(=O)c4ccccc4)c2	IS1	3-[(1e)-3-oxo-3-({4-[1-(phenylcarbonyl)piperidin-4-yl]butyl}amino)prop-1-en-1-yl]-1-beta-d-ribofuranosylpyridinium
CCc1ccc(NC(=O)[P](O)(O)=O)cc1	IS2	[(4-ethylphenyl)amino]carbonylphosphonic acid
CC(C)CCO[P](O)(=O)O[P](O)(S)=O	IS3	isopentenyl diphosphate beta-s
CCC(=O)N1CCC(CC1)[C@@H]2CCNc3n2nc(c4cc(OC)c(Br)c(OC)c4)c3C(N)=O	IS4	(7~{s})-2-(4-bromanyl-3,5-dimethoxy-phenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1c2cccc(F)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O	IS5	n~2~-({[(1r,2r)-2-(3-fluorophenyl)cyclopropyl]methoxy}carbonyl)-n-{(2s)-1-oxo-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-leucinamide
CC(=O)N1CCC[C@@H]1C(=O)NCC#CBr	IS6	(2r)-n-(3-bromanylprop-2-ynyl)-1-ethanoyl-pyrrolidine-2-carboxamide
CN1C(=O)Cc2cc(C)ccc12	IS7	1,5-dimethyl-3~{h}-indol-2-one
N=C=S	IS8	isothiocyanate
CN(C)C(S)=S	IS9	dimethylcarbamodithioic acid
OC(=O)[C@@H](S)Cc1ccc(I)cc1	ISA	3-(4-iodo-phenyl)-2-mercapto-propionic acid
CC(C)C(O)=O	ISB	isobutyric acid
O[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O	ISC	(5s,6s)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
OC[C@@H](O)[C@H]1OC(=O)C(=C1O)O	ISD	isoascorbic acid
O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O	ISE	(2r,3s,4s,5r,6s)-2,3,4,5,6-pentahydroxycyclohexanone
C[C@H](C(O)=O)c1ccc(cc1)C(=O)c2sc(I)cc2	ISF	p-(2'-iodo-5'-thenoyl)hydrotropic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1c2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O	ISG	n-{(2s)-1-oxo-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-n~2~-({[(1r,2r)-2-phenylcyclopropyl]methoxy}carbonyl)-l-leucinamide
CN(C)CCCn1c(N)nc2ccc3O[C@@H](CN(C)C)Cc3c12	ISH	(7r)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-7,8-dihydro-1h-furo[3,2-e]benzimidazol-2-amine
CN(C)CCCn1c(N)nc2ccc3O[C@H](CN(C)C)Cc3c12	ISI	(7s)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-7,8-dihydro-1h-furo[3,2-e]benzimidazol-2-amine
O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O	ISJ	(3r,4r)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
CC(=O)NCC(=O)NCC#CBr	ISK	2-acetamido-n-(3-bromanylprop-2-ynyl)ethanamide
OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@H](O)[C@@H](O)[C@@H]1O	ISL	6-o-alpha-d-glucopyranosyl-d-fructose
COC(=O)Cc1ccc(N)cc1C(O)=O	ISM	5-amino-2-(2-methoxy-2-oxoethyl)benzoic acid
O=C1Nc2ccccc2C1=O	ISN	isatin
CC(C)c1ccc(N)cc1	ISO	para-isopropylaniline
CC(C)O[P](O)(O)=O	ISP	phosphorylisopropane
c1ccc2cnccc2c1	ISQ	isoquinoline
OCCC(=O)CN/C=C/C=O	ISS	(2e)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal
CC[C@H](C)[C@@H](N)[C@@H](O)CC(O)=O	IST	isostatine
CC[Se]C(N)=N	ISU	se-ethyl-isoselenourea
CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)[C@@H]6Cc8n5c(C=C13)c(C=C)c8C)C	ISW	{3,3'-[(9s)-8,13-diethenyl-3,7,12,17-tetramethyl-9,10-dihydroporphyrin-2,18-diyl-kappa~4~n~21~,n~22~,n~23~,n~24~]dipropanoato(2-)}iron
OC[C@H]1CNC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	ISX	(3r,4r,5r)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl beta-d-glucopyranoside
CC(=C)CCS[P](O)(=O)O[P](O)(O)=O	ISY	3-methylbut-3-enylsulfanyl(phosphonooxy)phosphinic acid
N=NC(=O)c1ccncc1	ISZ	4-(diazenylcarbonyl)pyridine
OC(=O)c1cccc(n2cc(Cc3ccccc3)nn2)c1C(O)=O	IT0	3-[4-(phenylmethyl)-1,2,3-triazol-1-yl]phthalic acid
Cc1ncc(CO[P](O)(O)=O)c(C=NCCCC[C@H](N)C(O)=O)c1O	IT1	(2s)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid
SC(=S)N1CCOCC1	IT2	morpholine-4-carbodithioic acid
CCC[C@@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	IT3	(1s,2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]-2-{[n-({[(1r,2r)-2-propylcyclopropyl]methoxy}carbonyl)-l-leucyl]amino}propane-1-sulfonic acid
OC(=O)c1ccc(Br)cc1O	IT4	4-bromanyl-2-oxidanyl-benzoic acid
SC(=S)N1CCC(CC1)(C#N)c2ccccc2	IT5	4-cyano-4-phenylpiperidine-1-carbodithioic acid
CNc1nc(Cl)nc2n(C)cnc12	IT6	2-chloranyl-~{n},9-dimethyl-purin-6-amine
CC(C)[C@@H](NC(C)=O)C(=O)NCC#CBr	IT8	(2r)-2-acetamido-n-(3-bromanylprop-2-ynyl)-3-methyl-butanamide
CC(=C)[C@H]1CCC(=CC1=O)C	IT9	(-)-isopiperitenone
OC(=O)COC(=O)c1cc2ccccc2c3C(=O)N(CC(O)=O)[S](=O)(=O)c13	ITA	{4-[(carboxymethoxy)carbonyl]-3,3-dioxido-1-oxonaphtho[1,2-d]isothiazol-2(1h)-yl}acetic acid
OC(=O)CN1C(=O)c2c3ccccc3cc(C(O)=O)c2[S]1(=O)=O	ITB	2-(carboxymethyl)-1-oxo-1,2-dihydronaphtho[1,2-d]isothiazole-4-carboxylic acid 3,3-dioxide
CN(C)[C@H]1[C@@H]2C[C@@H](CC(=O)[C@]2(O)C(=O)C(=C1O)C(N)=O)[C@]3(C)OC(=O)c4c(O)ccc(Cl)c34	ITC	iso-7-chlortetracycline
CC1(C)CN2C(=CSC2=N1)CSC(NC3CCCCC3)=NC4CCCCC4	ITD	(6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl n,n'-dicyclohexylimidothiocarbamate
CNc1[nH]c2cc3C(=O)NC=Nc3cc2n1	ITE	2-(methylamino)-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
NC(=N)SCCc1[nH]cnc1	ITF	2-(1~{h}-imidazol-5-yl)ethyl carbamimidothioate
CCC[C@@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O	ITG	(1r,2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]-2-{[n-({[(1r,2r)-2-propylcyclopropyl]methoxy}carbonyl)-l-leucyl]amino}propane-1-sulfonic acid
C[C@@H]([C@@H](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2	ITH	4-[(2s,3r)-3-[3,5-bis(oxidanylidene)piperazin-1-ium-1-yl]butan-2-yl]piperazin-4-ium-2,6-dione
O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccc(cc6)N7CCOCC7)n5	ITI	n-[3-(5-{2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl}imidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-phenylacetamide
CNc1nc(Cl)nc2c(C)n[nH]c12	ITJ	5-chloranyl-~{n},3-dimethyl-1~{h}-pyrazolo[4,3-d]pyrimidin-7-amine
Cc1ccc(cc1)c2cn(nn2)c3cccc(C[P](O)(O)=O)c3	ITK	[3-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]phenyl]methylphosphonic acid
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NC(=O)CC[C@H](N(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O)C(O)=O	ITL	(3alpha,5alpha,8alpha)-3-[(n,n-bis{2-[bis(carboxymethyl)amino]ethyl}-l-gamma-glutamyl)amino]cholan-24-oic acid
OC(=O)C[C@@H]([C@@H](O[Mg])C(O)=O)C(O)=O	ITM	isocitric acid-magnesium complex
OC(=O)CC(=C)C(O)=O	ITN	2-methylidenebutanedioic acid
O[P](O)(=O)c1nc2cc(Cl)c(Cl)cc2nc1[P](O)(O)=O	ITO	[6,7-bis(chloranyl)-3-phosphono-quinoxalin-2-yl]phosphonic acid
O[C@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@@H](O)[C@@H](O[P](O)(O)=O)[C@@H]1O	ITP	phosphoric acid mono-(2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexyl) ester
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6C=NC(=O)c6c7c8CCCCc8n2c7c35	ITQ	1,2,3,4-tetrahydrogen staurosporine
OC(=O)C(=N)Cc1c[nH]c2ccccc12	ITR	imino-tryptophan
O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O	ITS	inositol 1,3,4,5-tetrakisphosphate
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)n2cnc3c(O)ncnc23	ITT	inosine 5'-triphosphate
CCSC(N)=N	ITU	ethylisothiourea
O[P](O)(=O)Cc1ccccc1n2cc(nn2)c3ccccc3	ITV	[2-(4-phenyl-1,2,3-triazol-1-yl)phenyl]methylphosphonic acid
OC(=O)C(=C)Cc1c[nH]c2ccccc12	ITW	2-[(1h-indol-3-yl)methyl]prop-2-enoic acid
COc1ccc(cc1)[C@@H]2C[C@H]2COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	ITX	(1r,2s)-1-hydroxy-2-{[n-({[(1r,2r)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-l-leucyl]amino}-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CCCCCC#CCC#CCC#CCC#CCCCC(O)=O	ITY	icosa-5,8,11,14-tetraynoic acid
CC[C@H](C)[C@H](N)c1scc(n1)C(O)=O	ITZ	2-[(1s,2s)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxylic acid
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(I)C(=O)NC2=O	IU	5-iodouridine-5'-monophosphate
O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccccc23	IU0	(1~{r},9~{r},10~{s})-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-10-ol
Cc1cc(c(C)n1c2ccc(F)cc2)C(=O)CN3CCCC3	IU1	1-[1-(4-fluorophenyl)-2,5-dimethyl-1h-pyrrol-3-yl]-2-(pyrrolidin-1-yl)ethan-1-one
CNc1nc(Cl)nc2n(cnc12)c3ccccc3	IU2	2-chloranyl-~{n}-methyl-9-phenyl-purin-6-amine
Nc1cccc(c1)c2cn(nn2)c3cccc(C(O)=O)c3C(O)=O	IU3	3-[4-(3-aminophenyl)-1,2,3-triazol-1-yl]phthalic acid
CC(=O)Nc1ccc(cc1)c2csc(n2)N3CCOCC3	IU4	n-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]ethanamide
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	IU5	iso-ursodeoxycholic acid
CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]4(C)CC[C@@H](O)C[C@@H]14	IU6	6-ethyl-iso-ursodeoxycholic acid
NCCOc1ccc(cc1)c2cn(nn2)c3cccc(C(O)=O)c3C(O)=O	IU7	3-[4-[4-(2-azanylethoxy)phenyl]-1,2,3-triazol-1-yl]phthalic acid
CCC(=O)n1cc2cccc(Nc3cccc(c3)C(F)(F)F)c2c1	IU8	1-{4-[3-(trifluoromethyl)anilino]-2h-isoindol-2-yl}propan-1-one
Fc1ccc(NC(=O)c2ccccc2[SeH])c(Cl)c1	IU9	n-(2-chloranyl-4-fluoranyl-phenyl)-2-selanyl-benzamide
CNc1nc(Cl)nc2n(Cc3ccccc3)cnc12	IUA	2-chloranyl-~{n}-methyl-9-(phenylmethyl)purin-6-amine
CCC[C@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	IUB	(1s,2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]-2-{[n-({[(1r,2s)-2-propylcyclopropyl]methoxy}carbonyl)-l-leucyl]amino}propane-1-sulfonic acid
[O-][N+](=O)c1cc(ccc1Br)C(=O)N2CCN(CC2)c3ccccc3F	IUC	(4-bromanyl-3-nitro-phenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
NC1CCN(CC1)c2c(cnc3ccc(cc23)c4cccc(C#N)c4O)c5cc(F)cc(F)c5	IUD	paltusotine
COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl	IUE	3-amino-5-chloro-n-cyclopropyl-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide
COC(=O)[C@@H]1C[C@@H]2[C@H](C[C@@H]3CN(C(=O)OCC(Cl)(Cl)Cl)c4c(ccc2c34)[N+]([O-])=O)N(C)C1	IUF	~{o}9-methyl ~{o}4-[2,2,2-tris(chloranyl)ethyl] (5~{a}~{s},6~{a}~{s},9~{r},10~{a}~{s})-7-methyl-3-nitro-5,5~{a},6,6~{a},8,9,10,10~{a}-octahydroindolo[4,3-fg]quinoline-4,9-dicarboxylate
O[C@H]1[C@@H](O)[C@@H](COCc2ccccc2[N+]([O-])=O)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@@H]1O	IUG	1-(2-nitrophenyl)ethyl udp-galactose
CNc1nc(Cl)nc2n(Cc3ccncc3)cnc12	IUH	2-chloranyl-~{n}-methyl-9-(pyridin-4-ylmethyl)purin-6-amine
Cc1nnc2sc(c(N)c2c1C)C(=O)NCc3ccc(cc3)[S](=O)(=O)C(F)(F)F	IUI	5-amino-3,4-dimethyl-n-{[4-(trifluoromethanesulfonyl)phenyl]methyl}thieno[2,3-c]pyridazine-6-carboxamide
Fc1ccc(cc1)C(=O)NCc2ccc(cc2)N3CCCC3	IUJ	4-fluoranyl-~{n}-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
Cc1ccc(cc1)[S](=O)(=O)Nc2cc(ccc2C)C(=O)NCc3ccc(C)nc3	IUK	4-methyl-3-[(4-methylphenyl)sulfonylamino]-~{n}-[(6-methylpyridin-3-yl)methyl]benzamide
CN1CC2=C([C@H](NC(=O)N2c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C(=O)N1	IUL	4-[(4r)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile
[O-][U][O-]	IUM	uranyl (vi) ion
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3scc(n3)C(=O)c4ccc(F)cc4	IUN	lcl-161
[O-][N+](=O)c1cc(ccc1Cl)C(=O)N2CCN(CC2)c3ccccc3F	IUO	(4-chloranyl-3-nitro-phenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
OO[C@@]12NC(=O)N=C1NC(=O)NC2=O	IUP	5-(hydro)peroxoisourate
CNc1nc(Cl)nc2n(cnc12)[C@@H]3CCCCO3	IUQ	2-chloranyl-~{n}-methyl-9-[(2~{s})-oxan-2-yl]purin-6-amine
IC1=CNC(=O)NC1=O	IUR	5-iodouracil
CC(C)(O)c1ccc(cc1)c2cccc(c2)N(CC34CCC(CC3)(CC4)c5noc(n5)C(C)(C)F)C(=O)[C@H]6C[C@@](O)(C6)C(F)(F)F	IUS	(1s,3s)-n-({4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octan-1-yl}methyl)-3-hydroxy-n-[4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]-3-(trifluoromethyl)cyclobutane-1-carboxamide
Cn1c2ccccc2c([C@@H]3CC[C@@H](CC3)C(O)=O)c1c4ccccc4	IUT	(1s,4s)-4-(1-methyl-2-phenyl-1h-indol-3-yl)cyclohexane-1-carboxylic acid
Nc1nonc1C(/Nc2ccc(F)c(Cl)c2)=N\O	IUU	4-amino-n-(3-chloro-4-fluorophenyl)-n'-hydroxy-1,2,5-oxadiazole-3-carboxamidine
O[C@H]1[C@H](O)[C@H](n2cc(CCc3ccc(cc3)C(F)(F)F)nc2[C@@H]1O)C(O)=O	IUV	(5~{s},6~{r},7~{s},8~{s})-6,7,8-tris(oxidanyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid
N[S](=O)(=O)N[C@H]1CC[C@@]2([C@H]1CC(=C2c3ccccc3)CCCCCCCCCC(O)=O)C(=C)c4ccccc4	IUW	10-[(3ar,6s,6ar)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid (non-preferred name)
CC1(C)C[C@]1(C)NC(=O)c2cc3cccn3cn2	IUX	~{n}-[(1~{s})-1,2,2-trimethylcyclopropyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide
CCOC(=O)C1=C(C)N(c2cccc(c2)C(F)(F)F)c3[nH]cc[n+]3[C@@H]1c4ccc(cc4)C#N	IUY	ethyl (5r)-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-1,5-dihydroimidazo[1,2-a]pyrimidin-4-ium-6-carboxylate
CNc1nc(Cl)nc2n(CC3CCCCC3)cnc12	IUZ	2-chloranyl-9-(cyclohexylmethyl)-~{n}-methyl-purin-6-amine
Cc1oc(nc1CCNC(=O)Nc2ccnn2c3ccccc3)c4ccccc4	IV0	n-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-n'-(1-phenyl-1h-pyrazol-5-yl)urea
CC(C)(O)CCCCCc1cc(CCCCCC(C)(C)O)cc(\C=C\C=C2\C[C@@H](O)C[C@H](O)C2=C)c1	IV1	(1r,3s,5z)-5-[(e)-3-[3,5-bis(6-methyl-6-oxidanyl-heptyl)phenyl]prop-2-enylidene]-4-methylidene-cyclohexane-1,3-diol
Cc1c(Cl)ccc2sc(N)nc12	IV2	5-chloranyl-4-methyl-1,3-benzothiazol-2-amine
Fc1cncc(c1)N([C@H](C(=O)NC2CC(F)(F)C2)c3ccccc3Cl)C(=O)[C@@H]4CCC(=O)N4c5cc(ccn5)C#N	IV3	ivosidenib
Cc1oc(nc1CCN2C=CN(C2=O)c3ccnn3c4ccccc4)c5ccccc5	IV4	1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(1-phenyl-1h-pyrazol-5-yl)-1,3-dihydro-2h-imidazol-2-one
CC(C)(O)CCCCCc1cccc(c1)C(/CCCCCC(C)(C)O)=C/C=C2/C[C@@H](O)C[C@H](O)C2=C	IV5	(1r,3s,5z)-4-methylidene-5-[(e)-9-methyl-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]-9-oxidanyl-dec-2-enylidene]cyclohexane-1,3-diol
CNc1nc(Cl)nc2n(cnc12)c3cccc(c3)C(O)=O	IV6	3-[2-chloranyl-6-(methylamino)purin-9-yl]benzoic acid
C[C@H]1Oc2cc(cnc2N)c3c(C)nn(C)c3CN(C)C(=O)c4ccc(F)cc14	IV7	(10r)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro-1h-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10h)-one
Cn1nc(nc1CCc2nn3c(ccc4ccccc34)n2)N5CCCC5	IV8	(10r)-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1h-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]quinoline
O.O.O.O.O.O.O.O.O.O.O.O1[W]23O[W]45O[W]16O[W]78O[W]9%10O[W]%11%12O[W](O2)(O4)(O%11)[O]56[W](O3)(O7)(O9)[O]8%10%12	IV9	1,1,3,3,5,7,7,9,11,15,15-undecakis($l^{1}-oxidanyl)-2$l^{4},4$l^{3},6$l^{5},8,10,12,14,16,17,18,19$l^{3},20,21,22,23-pentadecaoxa-1$l^{6},3$l^{6},5$l^{6},7$l^{6},9$l^{6},11$l^{6},13$l^{6},15$l^{6}-octatungstapentadecacyclo[7.7.1.1^{1,13}.1^{3,5}.1^{3,15}.1^{5,7}.1^{5,11}.1^{7,11}.0^{2,13}.0^{2,15}.0^{4,13}.0^{6,9}.0^{6,11}.0^{6,13}.0^{9,19}]tricosane
CC(C)CC(O)=O	IVA	isovaleric acid
CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC6CC6)c45)C(=O)/C=C/c7cocc7	IVB	nalfurafine
CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	IVC	isovaleryl-coenzyme a
CCO[C@H](C(=O)NNCc1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)N3CCOCC3	IVE	(2s)-n'-[(4-bromo-3,5-dimethoxyphenyl)methyl]-2-ethoxy-2-[4-(morpholin-4-yl)phenyl]acetohydrazide
CC(C)[C@H](NC(=O)CI)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	IVF	n-(iodoacetyl)-l-valyl-l-phenylalaninamide
OC[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O	IVG	d-xylose, 4-o-beta-d-xylopyranosyl-
CCCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	IVH	2-(butylsulfanyl)adenosine
CNc1nc(Cl)nc2n(CC(=O)Nc3ccccc3)cnc12	IVI	2-[2-chloranyl-6-(methylamino)purin-9-yl]-~{n}-phenyl-ethanamide
Cn1ncc(C(N)=O)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4cccc(Cl)c4	IVJ	n~5~-[2-(3-chlorophenyl)-1h-benzimidazol-5-yl]-1-methyl-1h-pyrazole-4,5-dicarboxamide
Fc1cc(ccc1NC(=O)[C@H]2CN(C[C@@H]2C(=O)Nc3ccc(Cl)cc3)CC(F)(F)F)N4C=CC=CC4=O	IVK	(3r,4r)-n-(4-chlorophenyl)-n'-[2-fluoro-4-(2-oxopyridin-1(2h)-yl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide
C[N+]1(CCCC1)CCCC(O)=O	IVL	1-(3-carboxypropyl)-1-methylpyrrolidin-1-ium
CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\C=C(/C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2	IVM	(2ae,4e,5's,6s,6'r,7s,8e,11r,13r,15s,17ar,20r,20ar,20bs)-6'-[(2s)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2h,7h-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-o-(2,6-dideoxy-3-o-methyl-alpha-l-arabino-hexopyranosyl)-3-o-methyl-alpha-l-arabino-hexopyranoside
Cc1ccn(n1)c2cc(Cl)ccc2[C@@H](Oc3cc(nc(N)n3)c4ccc(C[C@@H](N)C(O)=O)cc4)C(F)(F)F	IVN	(2~{r})-2-azanyl-3-[4-[2-azanyl-6-[(1~{r})-1-[4-chloranyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
O[C@H]1[C@H](O)[C@H](n2ccnc2[C@@H]1O)C(O)=O	IVO	(5~{s},6~{r},7~{s},8~{s})-6,7,8-tris(oxidanyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid
COc1ccc(CN(CC2=Nc3ccccc3C(=O)N2)C(=O)Nc4ccc(C)cc4)cc1	IVP	n-[(4-methoxyphenyl)methyl]-n'-(4-methylphenyl)-n-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea
CCCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5cc6OCOc6cc5n4)nc12	IVQ	8-(5~{h}-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-7-(phenylmethyl)-3-propyl-purine-2,6-dione
CNc1nc(Cl)nc2n(Cc3ccccc3N)cnc12	IVR	9-[(2-aminophenyl)methyl]-2-chloranyl-~{n}-methyl-purin-6-amine
CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C	IVS	3-hydroxy-6-methyl-4-(3-methyl-2-(3-methyl-2-(3-methyl-butyrylamino)-butyrylamino)-butyrylamino)-heptanoic acid ethyl ester
Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CCCC4	IVT	(4s)-5,8-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1h-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine
CNc1cc(C)cc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)n1	IVU	3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-{2-[4-methyl-6-(methylamino)pyridin-2-yl]ethyl}benzonitrile
CCOC(=O)C[P](O)(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C	IVV	n-(3-methylbutanoyl)-l-valyl-n-{(1r)-1-[(r)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-l-valinamide
O=C1NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5ccccc5n4)nc2N1C6CC6	IVW	8-(1~{h}-benzimidazol-2-ylmethyl)-3-cyclopropyl-7-(phenylmethyl)purine-2,6-dione
Fc1ccccc1n2nccc2C3=NN(C=CC3=O)c4cccc(c4)C(F)(F)F	IVY	3-[1-(2-fluorophenyl)-1h-pyrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1h)-one
CN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5ccc(NC(=O)CC[C@@H](N)C(O)=O)cc5n4)nc12	IVZ	(2~{r})-2-azanyl-5-[[2-[[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]methyl]-1~{h}-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid
CNc1nc(Cl)nc2n(Cc3ccccc3N[S](C)(=O)=O)cnc12	IW0	~{n}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide
Oc1c(Br)cc(/C=C/c2c(Cl)cccc2Cl)cc1Br	IW1	2,6-dibromo-4-[(e)-2-(2,6-dichlorophenyl)ethenyl]phenol
Oc1c(Br)cc(CCc2c(Cl)cccc2Cl)cc1Br	IW2	2,6-dibromo-4-[2-(2,6-dichlorophenyl)ethyl]phenol
Nc1ccc(cc1)\C=C\c2cc(Br)c(O)c(Br)c2	IW3	4-[(e)-2-(4-aminophenyl)ethenyl]-2,6-dibromophenol
Nc1cccc(/C=C/c2cc(Br)c(N)c(Br)c2)c1	IW4	4-[(e)-2-(3-aminophenyl)ethenyl]-2,6-dibromoaniline
Nc1ccc(cc1)/C=C/c2cc(Br)c(N)c(Br)c2	IW5	4-[(e)-2-(4-aminophenyl)ethenyl]-2,6-dibromoaniline
COc1cccc(OC)c1\C=C\c2cc(Br)c(N)c(Br)c2	IW6	2,6-dibromo-4-[(e)-2-(2,6-dimethoxyphenyl)ethenyl]aniline
CCCCCN[S](=O)(=O)c1cc(ccc1C(O)=O)[S](N)(=O)=O	IW7	2-(pentylsulfamoyl)-4-sulfamoylbenzoic acid
CCN(C(=O)C1CCN(CC1)[S](=O)(=O)c2cc3n(ccc3cc2Br)C(C)=O)c4cccc(C)c4	IW8	1-[(1-acetyl-5-bromo-1h-indol-6-yl)sulfonyl]-n-ethyl-n-(3-methylphenyl)piperidine-4-carboxamide
CCCCOc1cnc(N)nc1OCC	IW9	5-butoxy-4-ethoxypyrimidin-2-amine
CN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Sc4[nH]c5cc(NC(=O)CC[C@@H](N)C(O)=O)ccc5n4)nc12	IWA	(2r)-2-azanyl-5-[[2-[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanyl-3h-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid
COC(=O)c1ccc(cc1)[C@H]2N(CCc3c(C)[nH]c4ccccc34)C(=O)C(=C2C(C)=O)O	IWB	methyl 4-[(2~{r})-3-ethanoyl-1-[2-(2-methyl-1~{h}-indol-3-yl)ethyl]-4-oxidanyl-5-oxidanylidene-2~{h}-pyrrol-2-yl]benzoate
Cc1cc(nc(\C=C\c2ccc3ccccc3n2)n1)N4CCCC4	IWC	2-{(e)-2-[4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-yl]ethenyl}quinoline
N[C@@H](CN1C=C(I)C(=O)NC1=O)C(O)=O	IWD	2-amino-3-(5-iodo-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-propionic acid
N[S](=O)(=O)c1cc(c(NCc2sccc2)cc1Cl)c3[nH]nnn3	IWE	azosemide
CNc1nc(Cl)nc2n(Cc3ccccc3OC)cnc12	IWF	2-chloranyl-9-[(2-methoxyphenyl)methyl]-~{n}-methyl-purin-6-amine
Clc1ccc(Oc2snnc2)c3ccccc13	IWG	5-[(4-chloronaphthalen-1-yl)oxy]-1,2,3-thiadiazole
Cc1ccc(CN2C=C(C=CC2=O)C(N)=O)c(C)c1	IWH	1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
OC(=O)c1csc(Cc2cccc(Cl)c2)n1	IWI	2-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid
CC(=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)C[C@@]1(O)C(=C)C[C@@H](O)CC1(C)C)\C=C\C=C(C)\C=C\[C@H]2C(=C[C@H](O)CC2(C)C)C	IWJ	(3~{e},5~{e},7~{e},9~{e},11~{e},13~{e},15~{e},17~{e})-1-[(1~{s},4~{s})-2,2-dimethyl-6-methylidene-1,4-bis(oxidanyl)cyclohexyl]-3,7,12,16-tetramethyl-18-[(1~{r},4~{r})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-2-one
Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cc4nc(nn4cn3)N5CCOCC5	IWK	4-(azetidine-1-carbonyl)-1-methyl-n-[(4s)-2-(morpholin-4-yl)[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-1h-pyrazole-5-carboxamide
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[W]O[W]1O[W]23(O1)O[W]4O[W]56O[W]78O[W]9(O7)O[W]%10%11O[W]%12(O[W]%13(O5)[O]24[W](O%10)([O]9%11%12)[O]68%13)O3	IWL	w11-o35 cluster
CNc1nc(Cl)nc2n(Cc3ccccc3C(F)F)cnc12	IWM	9-[[2-[bis(fluoranyl)methyl]phenyl]methyl]-2-chloranyl-~{n}-methyl-purin-6-amine
COCc1cnn(C)c1C(=O)Nc2ccn3nc(nc3c2)c4ccccc4	IWN	4-(methoxymethyl)-1-methyl-n-[(4s)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1h-pyrazole-5-carboxamide
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[W]O[W]23O[W]45O[W][O]24[W]6(O[W]7O[W]18O[W][O]678)(O3)O5	IWO	w8-o26 cluster
Oc1nc(ncc1F)c2cc(n(Cc3ccccc3F)n2)c4ccon4	IWP	5-fluoro-2-{1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1h-pyrazol-3-yl}pyrimidin-4-ol
NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCNC(=O)OCc4ccccc4)C(O)=O	IWQ	(2s)-2-[[(2s)-2-[2-[(2-azanyl-4-oxidanylidene-3h-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[C@@H]5[C@H]6C[C@H](C=C6)[C@@H]5C4=O	IWR	4-[(3ar,4s,7r,7as)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2h-4,7-methanoisoindol-2-yl]-n-(quinolin-8-yl)benzamide
O=C1Nc2ccccc2c3nccn13	IWS	(4r,10ap)-imidazo[1,2-c]quinazolin-5(6h)-one
Sc1oc(nn1)c2ccccc2	IWT	5-phenyl-1,3,4-oxadiazole-2-thiol
Brc1cnc2[nH]nnc2c1	IWU	6-bromanyl-3h-[1,2,3]triazolo[4,5-b]pyridine
CNc1nc(Cl)nc2n(Cc3ccccc3NC(=O)C(F)(F)F)cnc12	IWV	~{n}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]-2,2,2-tris(fluoranyl)ethanamide
OB(O)c1ccc(/C=C/c2ccc(cc2Cl)B(O)O)c(Cl)c1	IWW	[(e)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid
Nc1ccc(cc1NC(=O)C2CCOCC2)c3ccc(F)cc3	IWX	n-(4-amino-4'-fluoro[1,1'-biphenyl]-3-yl)oxane-4-carboxamide
CCCNC(=O)c1n(C)ncc1C(=O)OCC	IWY	ethyl 1-methyl-5-(propylcarbamoyl)-1h-pyrazole-4-carboxylate
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[W]O[W]23O[W]4O[W]15O[W]6O[W]78O[W]9(O6)O[W]%10(O4)(O5)O[W](O2)(O9)(O[W](O3)(O7)O8)O%10	IWZ	w10-o37 cluster
CC(C)=CC(=O)Nc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)N(CC(F)(F)F)c4ccc(O)cc4)c5ccc(O)cc5	IX0	n-(4-((1s,4s,6r)-3-(4-hydroxyphenyl)-6-(n-(4-hydroxyphenyl)-n-(2,2,2-trifluoroethyl)sulfamoyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)-3-methylbut-2-enamide
COC(=O)c1c(O)cccc1OC/C=C/c2cccc(c2)c3onc(C(O)=O)c3CO	IX1	5-(3-{3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]propenyl}phenyl)-4-(hydroxymethyl)isoxazole-3-carboxylic acid
Cc1cnc(CSc2[nH]c3cc4CCOc4cc3n2)c(C)c1Cl	IX2	2-{[(4-chloro-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-6,7-dihydro-1h-furo[2,3-f]benzimidazole
O.O.O.O.O.O.O1[W]O[W]2O[W]1O2	IX3	w3-o10 cluster
CC1(CCC(=O)NCc2[nH]c3cccnc3n2)N=N1	IX4	~{n}-(1~{h}-imidazo[4,5-b]pyridin-2-ylmethyl)-3-(3-methyl-1,2-diazirin-3-yl)propanamide
Cn1cc(nc1COc2nc(N3CCOCC3)c4cnn(C)c4n2)c5ccccc5	IX5	1-methyl-6-[(1-methyl-4-phenyl-1h-imidazol-2-yl)methoxy]-4-(morpholin-4-yl)-1h-pyrazolo[3,4-d]pyrimidine
CC(=C)COc1ccc([C@@H]2N(C(=O)c3nc(C)oc3C)c4cccc(O)c4NC5=C2[S](=O)(=O)CC(C)(C)C5)c(F)c1	IX6	(11s)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O[P](O)(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CCCCCCCCCCC)OC(=O)CCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O	IX7	[(2~{r})-3-[[(1~{s},2~{r},3~{r},4~{s},5~{s},6~{r})-2-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(hexadecanoyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-2-undecanoyloxy-propyl] (10~{s})-10-methylhenicosanoate
C[C@H](COc1ccccc1)NC(=O)c2cnc3n(ncc3c4ccc(cc4)C(C)C)c2C	IX8	7-methyl-n-[(2r)-1-phenoxypropan-2-yl]-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
Cc1cccc(Oc2nc(nc3[nH]cnc23)N4CCN(CC4)c5ccccn5)c1	IX9	6-(3-methylphenoxy)-2-[4-(pyridin-2-yl)piperazin-1-yl]-9h-purine
NC(N)=NCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2	IXA	n-[(2s)-1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
NC(=O)c1cccc(c1)C(=O)N2C[C@@H](C(O)=O)c3ccccc23	IXB	(3s)-1-(3-aminocarbonylphenyl)carbonyl-2,3-dihydroindole-3-carboxylic acid
CSc1[nH]c(c2ccnc(Nc3ccc(cc3)N4CCNCC4)c2)c(n1)c5cccc(NC(=O)c6cccc(O)c6CN7Cc8ccccc8C7=O)c5	IXC	3-hydroxy-n-{(3p)-3-[(4p)-2-(methylsulfanyl)-5-{2-[4-(piperazin-1-yl)anilino]pyridin-4-yl}-1h-imidazol-4-yl]phenyl}-2-[(1-oxo-1,3-dihydro-2h-isoindol-2-yl)methyl]benzamide
O[C@@H]1OC(=C[C@@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O	IXD	4-deoxy-2-o-sulfo-beta-d-erythro-hex-4-enopyranuronic acid
CN(c1cnc2nc(N)nc(N)c2c1)c3cc(F)c(F)c(F)c3	IXE	n~6~-methyl-n~6~-(3,4,5-trifluorophenyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine
CC(C)c1ccc(cc1)N(C)c2cnc3nc(N)nc(N)c3c2	IXF	n~6~-methyl-n~6~-[4-(propan-2-yl)phenyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine
CN(c1ccccc1)c2cnc3nc(N)nc(N)c3c2	IXG	n~6~-methyl-n~6~-phenylpyrido[2,3-d]pyrimidine-2,4,6-triamine
C[C@H]1CN(C[C@@H](C)N1)c2ccc(Nc3ncc4C(=O)C(=CN(c5ccc6CCCc6c5)c4n3)C(N)=O)cc2	IXH	8-(2,3-dihydro-1h-inden-5-yl)-2-({4-[(3r,5s)-3,5-dimethylpiperazin-1-yl]phenyl}amino)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
CNC(=O)c1cc2[nH]c(nc2cc1NC(=O)c3nc(C)ccc3C)c4ccccc4	IXI	5-[(3,6-dimethylpyridine-2-carbonyl)amino]-n-methyl-2-phenyl-1h-benzimidazole-6-carboxamide
NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1)C(=O)NCCCC[C@@H](NC(N)=N)C(O)=O	IXJ	(2~{r})-6-[[(2~{s})-6-azanyl-2-[[(2~{s})-6-azanyl-2-(2-phenylethanoylamino)hexanoyl]amino]hexanoyl]amino]-2-carbamimidamido-hexanoic acid
Nc1ncnc2n(cnc12)c3oc(CO[P](O)(=O)Oc4cc(oc4CO)n5cnc6c(N)ncnc56)c(O)c3	IXK	[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)furan-3-yl] [5-(6-aminopurin-9-yl)-3-oxidanyl-furan-2-yl]methyl hydrogen phosphate
Cn1ncc(C(=O)N2CCC2)c1C(=O)N[C@@H]3CCn4cc(nc4C3)c5ccccc5C	IXL	4-(azetidine-1-carbonyl)-1-methyl-n-[(4r,7r)-2-(2-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-1h-pyrazole-5-carboxamide
O/N=C1/C(Nc2ccccc12)=C3/C(=O)Nc4ccccc34	IXM	(z)-1h,1'h-[2,3']biindolylidene-3,2'-dione-3-oxime
CCCCCCCCCCCCc1cn(nn1)c2nc(N)c3ncn([C@@H]4O[C@H](CO[S](=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2	IXN	2-(4-dodecyl-1h-1,2,3-triazol-1-yl)-5'-o-{[(2-hydroxyphenyl)carbonyl]sulfamoyl}adenosine
C[N+](C)(C)CC#CCOC1=NOCC1	IXO	4-(4,5-dihydro-1,2-oxazol-3-yloxy)-n,n,n-trimethylbut-2-yn-1-aminium
COc1ccc2n(c(C)c(CC(=O)NCCCCNC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36)c2c1)C(=O)c8ccc(Cl)cc8	IXP	(5s,5as,8as,9s)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4-{[4-({[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1h-indol-3-yl]acetyl}amino)butyl]amino}-4-oxobutanoate
CN(c1ncccc1CNc2ccnc(n2)c3[nH]c4cc(Cl)c(F)cc4n3)[S](C)(=O)=O	IXQ	n-[3-[[[2-(6-chloranyl-5-fluoranyl-1h-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-n-methyl-methanesulfonamide
O=C(Nc1sccn1)[C@H](N2C(=O)c3ccccc3C2=O)c4ccccc4	IXR	(2r)-2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)-2-phenyl-n-(1,3-thiazol-2-yl)acetamide
CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccc(F)cc3)N(C)[S](C)(=O)=O	IXS	n-[(1s)-1-benzyl-2-{[(1s)-2-(isobutylamino)-1-methyl-2-oxoethyl]amino}ethyl]-n'-[(1r)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide
CCO[C@H](C(=O)N\N=C\c1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)n3cccn3	IXT	(2s)-n'-[(e)-(4-bromo-3,5-dimethoxyphenyl)methylidene]-2-ethoxy-2-[4-(1h-pyrazol-1-yl)phenyl]acetohydrazide
CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCCNC(N)=N	IXU	(2~{s})-6-azanyl-~{n}-[(2~{s})-6-azanyl-1-(5-carbamimidamidopentylamino)-1-oxidanylidene-hexan-2-yl]-2-(propanoylamino)hexanamide
O=C(CCNc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4	IXV	n-benzyl-4-phenyl-2-[(n-phenyl-beta-alanyl)amino]thiophene-3-carboxamide
CCOC(=O)C[C@H]1CO1	IXW	ethyl (2s)-oxiran-2-ylacetate
CN(C)CCCN1c2ccccc2CCc3ccccc13	IXX	3-(5h-dibenzo[b,f]azepin-5-yl)-n,n-dimethylpropan-1-amine
O=C(CNCCc1c[nH]c2ccccc12)Nc3sc4CCCCc4c3C(=O)NCc5ccccc5	IXY	n-benzyl-2-({n-[2-(1h-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
O=C(CNCc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4	IXZ	n-benzyl-2-[(n-benzylglycyl)amino]-4-phenylthiophene-3-carboxamide
NC1=NC(=O)N(C=C1)c2oc(CO[P](O)(O)=O)c(O)c2O	IY0	[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)furan-2-yl]methyl dihydrogen phosphate
Cn1c2ccccc2c3N(C(=O)C(=Cc13)C#N)c4ccc(cc4)[N+]([O-])=O	IY1	5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1h-pyrido[3,2-b]indole-3-carbonitrile
CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccc(F)cc4	IY2	n~5~-[(4r)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]-n~4~,n~4~,1-trimethyl-1h-pyrazole-4,5-dicarboxamide
NCCCC[C@H](NC(=O)Cc1cccc(CN)c1)C(=O)N[C@@H](CCCCN)C(=O)NCCCC[C@@H](NC(N)=N)C(N)=O	IY3	(2~{s})-2-[2-[3-(aminomethyl)phenyl]ethanoylamino]-6-azanyl-~{n}-[(2~{s})-6-azanyl-1-[[(5~{r})-6-azanyl-5-carbamimidamido-6-oxidanylidene-hexyl]amino]-1-oxidanylidene-hexan-2-yl]hexanamide
COC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)c1csc(n1)c2cccnc2	IY4	methyl n-(2-{[(2m)-2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]amino}prop-2-enoyl)-d-alaninate
Oc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F	IY5	8-hydroxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-4-one
Cn1nc(nc1CCc2nn3c(C)c(C)nc3cc2C(F)(F)F)N4CCCC4	IY6	(4s)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1h-1,2,4-triazol-5-yl]ethyl}-7-(trifluoromethyl)imidazo[1,2-b]pyridazine
NCCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O	IY7	(2s)-6-[[(1r,2s)-2-(5-azanylpentanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
COC(=O)[C@H]([C@H](CCCCCCC/C=C/C)CC[P](O)(=O)OC)C(C)=O	IY8	methoxy-[(~{e},3~{r})-3-[(2~{r})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]tridec-11-enyl]phosphinous acid
NC1=NC(=O)N(C=C1)c2oc(CO[P](O)(O)=O)c(O)c2	IY9	[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-furan-2-yl]methyl dihydrogen phosphate
CC(=O)Nc1cccc(OCCCOc2ncnc3scc(c4ccc(F)cc4)c23)c1	IYA	n-[3-(3-{[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}propoxy)phenyl]acetamide
CCCCCCCCCCCO[P](O)(O)=O	IYB	undecyl dihydrogen phosphate
CCN1Cc2c(O[C@@H](C)CNC(=O)c3c(N)nn4ccc1nc34)ccc(F)c2C#N	IYC	elzovantinib
COCCN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4	IYD	n~4~-(2-methoxyethyl)-n~4~,1-dimethyl-n~5~-[(4r)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1h-pyrazole-4,5-dicarboxamide
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCN[S](=O)(=O)C(F)(F)F)=[N+](C)C)c1	IYE	[9-[2-carboxy-5-[2-[2-[4-(trifluoromethylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
CCc1cc(O)cc2c(c[nH]c12)/C=N/NC(=N)NCCc3ccc(Cl)cc3	IYF	1-[2-(4-chlorophenyl)ethyl]-3-[(7-ethyl-5-oxidanyl-1h-indol-3-yl)methylideneamino]guanidine
CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)NCC(O)=O	IYG	n-alpha-acetyl-3,5-diiodotyrosylglycine
OC(=O)c1nc(cnc1Nc2cncnc2)C3CC3	IYH	6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxylic acid
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCN[S](=O)(=O)C(F)(F)F)=[N+](C)C)c1	IYI	[9-[2-carboxy-5-[2-[2-[5-(trifluoromethylsulfonylamino)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl	IYJ	(6m)-6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
Cn1cc(nc1COc2nc3ccccc3nc2Cl)c4ccccc4	IYK	2-chloro-3-[(1-methyl-4-phenyl-1h-imidazol-2-yl)methoxy]quinoxaline
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCO)=[N+](C)C)c1	IYL	[9-[2-carboxy-5-[2-[2-(5-oxidanylpentoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
CCOc1cc2[C@H](CCc3c[nH]c4ccc(OC)cc34)N(CCc2cc1OC)C(=O)N5CCOCC5	IYM	[(1s)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1h-indol-3-yl)ethyl]-3,4-dihydro-1h-isoquinolin-2-yl]-morpholin-4-yl-methanone
Cc1nc2ccccc2nc1CC[C@H]3CCN(C3)c4ccccn4	IYN	2-methyl-3-{2-[(3s)-1-(pyridin-2-yl)pyrrolidin-3-yl]ethyl}quinoxaline
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCN[S](C)(=O)=O)=[N+](C)C)c1	IYO	[9-[2-carboxy-5-[2-[2-[5-(methylsulfonylamino)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
O[C@H](CO[P](O)(O)=O)[C@@H](O)c1[nH]cnc1	IYP	(2r,3s)-2,3-dihydroxy-3-(1h-imidazol-5-yl)propyl dihydrogen phosphate
CNc1nc(Cl)nc2n(Cc3cccc(c3)C(N)=O)cnc12	IYQ	3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzamide
N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O	IYR	3-iodo-tyrosine
COc1ccc(cc1)N2C(=O)c3ccccc3N=C2CCN4C(=O)c5ccccc5C4=O	IYS	2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-1h-isoindole-1,3(2h)-dione
C[C@@H](O)[C@@H](NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O)C(O)=O	IYT	n-alpha-acetyl-3,5-diiodotyrosyl-d-threonine
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCN[S](C)(=O)=O)=[N+](C)C)c1	IYU	[9-[2-carboxy-5-[2-[2-[4-(methylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
CS[C@H]1O[C@H]([C@H](N)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O	IYV	(2r,3r,4s,5r,6r)-2-[(1r,2r)-1-azanyl-2-oxidanyl-propyl]-6-methylsulfanyl-oxane-3,4,5-triol
O=C1C=CN(Cc2ccccc2)N=C1c3ccnn3c4ccccc4	IYW	1-benzyl-3-(1-phenyl-1h-pyrazol-5-yl)pyridazin-4(1h)-one
COc1ccc(cc1OC)c2ccc3sc(cc3c2)C(N)N	IYX	1-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]methanediamine
N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O	IYY	l-cystine
CC(=O)c1cccc(c1)c2cnc3ccc(NCC4CC4)nn23	IYZ	1-(3-{6-[(cyclopropylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}phenyl)ethanone
FC(F)(F)c1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)c4[nH]cc(n4)c5ccccc5	IZ1	n-[(1s)-2-{4-[(5s)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-(4-phenyl-1h-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
FC(F)(F)c1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)c4[nH]cc(Cc5ccccc5)n4	IZ2	n-[(1s)-1-(4-benzyl-1h-imidazol-2-yl)-2-{4-[(5s)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-3-(trifluoromethyl)benzenesulfonamide
Fc1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C4=NC(=C=N4)Cc5ccccc5F	IZ3	3-fluoro-n-[(1s)-1-[4-[(2-fluorophenyl)methyl]imidazol-2-yl]-2-[4-[(5s)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]benzenesulfonamide
Fc1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C4=N[C@H](CCc5ccccc5)CN4	IZ4	n-{(1s)-2-{4-[(5s)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[(4r)-4-(2-phenylethyl)-4,5-dihydro-1h-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide
Fc1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)c4[nH]cc(CCCc5ccccc5)n4	IZ5	n-{(1s)-2-{4-[(5s)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[4-(3-phenylpropyl)-1h-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide
O=C1CCN(N=C1c2ccnn2c3ccccc3)c4ccccc4	IZ6	1-phenyl-3-(1-phenyl-1h-pyrazol-5-yl)-5,6-dihydropyridazin-4(1h)-one
COc1c(C)c(C)c2onc(C)c2c1C\C=C(C)\CCC(O)=O	IZ7	(4e)-6-(5-methoxy-3,6,7-trimethyl-1,2-benzoxazol-4-yl)-4-methylhex-4-enoic acid
Cc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)[S](O)(=O)=O)[S](O)(=O)=O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)[S](O)(=O)=O)[S](O)(=O)=O)c(C)c4	IZ8	4-azanyl-6-[[4-[4-[(~{e})-(8-azanyl-1-oxidanyl-5,7-disulfo-naphthalen-2-yl)diazenyl]-3-methyl-phenyl]-2-methyl-phenyl]diazenyl]-5-oxidanyl-naphthalene-1,3-disulfonic acid
Cc1ccc(cc1)/C=C/c2[nH]c3nc(N)nc(N)c3c2C#N	IZ9	(e)-2,4-diamino-6-(4-methylstyryl)-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CC(C)(C)c1[nH]c2c3C=CNC(=O)c3c4cc(F)ccc4c2n1	IZA	2-tert-butyl-9-fluoro-3,6-dihydro-7h-benz[h]-imidaz[4,5-f]isoquinoline-7-one
CN1CCOc2cc(ccc12)[S](=O)(=O)N[C@@H](Cc3ccc(cc3)[C@@H]4CC(=O)N[S]4(=O)=O)c5[nH]c6ccccc6n5	IZB	n-[(1s)-1-(1h-benzimidazol-2-yl)-2-{4-[(5s)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-4-methyl-3,4-dihydro-2h-1,4-benzoxazine-7-sulfonamide
OC(=O)CC1=NCN=C1	IZC	2h-imidazol-4-ylacetic acid
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C(N)=O	IZD	isothiazolidinone analog
FC(F)(F)C(=O)N[C@@H](Cc1ccc(cc1)[C@@H]2CC(=O)N[S]2(=O)=O)c3[nH]c4ccc(cc4n3)C(F)(F)F	IZE	n-{(1s)-2-{4-[(5r)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[5-(trifluoromethyl)-1h-benzimidazol-2-yl]ethyl}-2,2,2-trifluoroacetamide
COC(=O)c1c(O)cccc1OCCCCCNC(=O)[C@H](Cc2ccc([C@@H]3CC(=O)N[S]3(=O)=O)c(Cl)c2)N[S](=O)(=O)c4ccccc4	IZF	methyl 2-{[5-({3-chloro-4-[(5s)-1,1-dioxido-3-oxoisothiazolidin-5-yl]-n-(phenylsulfonyl)-l-phenylalanyl}amino)pentyl]oxy}-6-hydroxybenzoate
CN1C(=O)C(=C(Nc2ccc(I)cc2F)C3=C1N=CN(C[C@@H](O)CO)C3=O)F	IZG	3-[(2r)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3h,8h)-dione
Cn1nc(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCC[C@@H]4C(F)(F)F	IZH	(4s)-5,8-dimethyl-2-(2-{1-methyl-3-[(2r)-2-(trifluoromethyl)pyrrolidin-1-yl]-1h-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-c]pyrimidine
CNc1nc(Cl)nc2n(Cc3cccc(c3)C(=O)OC)cnc12	IZJ	methyl 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoate
CC(C)Cn1ncc(Cl)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4	IZK	4-chloro-1-(2-methylpropyl)-n-[(4r)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1h-pyrazole-5-carboxamide
CCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O[P](O)(=O)OC[C@@H](COC(=O)CCCCCCCC[C@H](C)CC)OC(=O)CCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O	IZL	[(2~{r})-3-[[(1~{s},2~{r},3~{s},4~{s},5~{r},6~{r})-2-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-[[(2~{s},3~{s},4~{s},5~{s},6~{r})-6-[[(2~{s},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)-6-[(2~{r},3~{s},4~{s},5~{s},6~{r})-3,4,5-tris(oxidanyl)-6-(undecanoyloxymethyl)oxan-2-yl]oxy-cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-2-undecanoyloxy-propyl] (10~{r})-10-methyldodecanoate
COc1ccc2nc(oc2c1)/C=C/c3sc(nc3)N(C)C	IZM	5-[(~{e})-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]-~{n},~{n}-dimethyl-1,3-thiazol-2-amine
CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1	IZN	(4bs,6s)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3h,5h-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one
N[C@@H](CCC#C)C(O)=O	IZO	(2s)-2-aminohex-5-ynoic acid
CC(C)Cc1ccc(cc1)[C@@H](C)C(O)=O	IZP	(2r)-2-[4-(2-methylpropyl)phenyl]propanoic acid
COc1ccc2NC(=O)c3n(c2n1)c(nc3C)c4ccccc4Cl	IZQ	(10r)-9-(2-chlorophenyl)-2-methoxy-7-methylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6(5h)-one
Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCCCCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7scnc7C)N=C(c8ccc(Cl)cc8)c2c1C	IZR	(2~{s},4~{r})-1-[(2~{r})-3-[6-[2-[(9~{s})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]hexylsulfanyl]-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-butanoyl]-~{n}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CCOC(=O)CN(C)c1nc(CC)cc(CC)n1	IZS	ethyl 2-[(4,6-diethylpyrimidin-2-yl)-methyl-amino]ethanoate
CN1C(=O)N(C)c2cc(NC(=O)CN(c3cccc4ccccc34)[S](C)(=O)=O)ccc12	IZT	n-(1,3-dimethyl-2-oxo-2,3-dihydro-1h-benzimidazol-5-yl)-n~2~-(methanesulfonyl)-n~2~-naphthalen-1-ylglycinamide
C[C@H](CCO[P](O)(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC/C=C(C)/CC/C=C(/C)CC/C=C(C)/CCC=C(C)C	IZU	[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl-[(3~{s},6~{e},10~{z},14~{e})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphinic acid
CNc1ccc(cc1)c2sc3cc(O)ccc3n2	IZV	2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol
Cc1oc(nc1CCOc2cccc3cccnc23)c4ccccc4	IZW	8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]quinoline
NC(N)c1sc2cccc(O[C@@H](c3onc(n3)c4ccccc4)c5ccccc5)c2c1	IZX	1-{4-[(r)-phenyl(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-1-benzothiophen-2-yl}methanediamine
C[C@H](CCO[P](O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC\C=C(C)/CC\C=C(/C)CC/C=C(C)/CCC=C(C)C	IZY	dolichol monophosphate beta-d-mannose
CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3cccc(N)c3	IZZ	(2s)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol
OB1O[C@H](C(=C)C(O)=O)c2ccccc12	J00	2-[(3s)-1-oxidanyl-3h-2,1-benzoxaborol-3-yl]prop-2-enoic acid
OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O	J01	(2r,3z,5r)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CC(C)(C(=O)NCc1cn(Cc2ccc(cc2)[N+]([O-])=O)nn1)[S](O)(=O)=O	J02	2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid
COc1nc(N)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3	J03	(2~{r},3~{s},5~{r})-5-(2-azanyl-6-methoxy-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
COc1cc2c[n+](Cc3cc(OC)c(OC)c(OC)c3)ccc2cc1O[S](N)(=O)=O	J04	7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium
CC(C)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O	J05	1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid
CC(C)CCC[C@H](C)CCC[C@H](C)CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC[C@H](C)CCO[P](O)(O)=O	J06	[(3s,6z,10z,14z,18z,22z,26z,30z,34z,39s,43s)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate
CCNC(=O)N1CCC(CC1)Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34	J07	4-{[5-chloro-4-(1h-indol-3-yl)pyrimidin-2-yl]amino}-n-ethylpiperidine-1-carboxamide
NC(=N)c1ccc(NCc2[nH]c(cn2)c3ccccc3)cc1OCc4cccnc4	J08	4-[(5-phenyl-1~{h}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
COc1cc2c(ccc3[C@@H]4CC[C@H](O[S](N)(=O)=O)[C@@]4(C)C=Cc23)cc1O[S](N)(=O)=O	J0A	(13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate
CCC(=O)N1CCC[C@H](C1)n2nc(I)c3c(N)ncnc23	J0B	1-[(3~{r})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
NC1=NC(=O)c2c(CNCCC3(CCC#C)N=N3)c[nH]c2N1	J0C	2-azanyl-5-[[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethylamino]methyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CN1\C(Sc2ccccc12)=C\c3cc[n+](C)c4ccccc34	J0D	1-methyl-4-[(z)-(3-methyl-1,3-benzothiazol-2(3h)-ylidene)methyl]quinolin-1-ium
CCC(=O)N1CCC[C@H](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24	J0E	1-[(3~{r})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
CCCc1[nH]c2nc(C)ncc2c1Br	J0F	5-bromanyl-2-methyl-6-propyl-7h-pyrrolo[2,3-d]pyrimidine
COc1cccc(c1)[C@@H](C)NC(=O)c2ccc(cc2NCCN)c3ccncc3	J0G	2-[(2-aminoethyl)amino]-n-[(1r)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide
C[C@@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O)=O	J0J	d-alanyl-n-[(2s,6r)-6-amino-6-carboxy-1-{[(1r)-1-carboxyethyl]amino}-1-oxohexan-2-yl]-d-glutamine
CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN([Ir]Cl)C(=O)c3cc(O)ccn3)cc2	J0K	4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
CNc1cccc2c1NC(=O)C2(C)C	J0L	3,3-dimethyl-7-(methylamino)-1h-indol-2-one
OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O	J0M	d-galactonic acid
CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN([Ir]Cl)C(=O)c3ccccn3)cc2	J0N	4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccc4sc(nc4c3)N5CCOCC5	J0O	4-(azetidine-1-carbonyl)-1-methyl-n-[2-(morpholin-4-yl)-1,3-benzothiazol-5-yl]-1h-pyrazole-5-carboxamide
O=C(NCc1cccc2OCCOc12)c3ccc(cc3)c4ccncc4	J0P	n-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide
C[C@H](C[N](C)(C)C)OC(C)=O	J0R	[(2r)-1-(trimethyl-$l^4-azanyl)propan-2-yl] ethanoate
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3C[C@@H]4NC(=O)O[C@@H]4C3	J0S	(3as,5r,6ar)-2-oxohexahydro-2h-cyclopenta[d][1,3]oxazol-5-yl [(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
OC[C@H]1O[C@@H](SC[C@H](O)Cn2cc(nn2)c3cccc(F)c3)[C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5cccc(F)c5	J0T	(2~{s},3~{r},4~{s},5~{r},6~{r})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{r})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
COc1cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O[C@@H](CC(=O)c12)c3ccc(O)cc3O	J0U	(2s)-2-[2,4-bis(oxidanyl)phenyl]-5-methoxy-8-[(2r)-5-methyl-2-prop-1-en-2-yl-hex-4-enyl]-7-oxidanyl-2,3-dihydrochromen-4-one
Cc1c(oc2c3ccc4c(CCCC4(C)C)c3C(=O)C(=O)c12)[S](O)(=O)=O	J0V	1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid
CC(C)CN1CCc2cc(O)ccc2[C@@]1(C)c3ccc(\C=C\C(O)=O)cc3	J0W	(e)-3-[4-(6-hydroxy-2-isobutyl-1-methyl-3,4-dihydroisoquinolin-1-yl)phenyl]prop-2-enoic acid
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=NC2=O)NCC(O)=O	J0X	2-[[2-oxidanylidene-1-[(2r,4s,5r)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidin-4-yl]amino]ethanoic acid
ONC(=O)[C@H](NC(=O)[C@@H](F)C(F)(F)F)c1ccc(cc1)c2cc(F)c(F)c(F)c2	J0Y	(2r)-2,3,3,3-tetrafluoro-n-[(1r)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]propanamide
CC(=O)OCc1ccccc1	J0Z	benzyl acetate
COC(=O)\C=C(\C)CC\C=C(/C)CCC=C(C)C	J10	methyl farnesoate
Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCCc3cccc(F)c3)c1	J11	n-{(3r,4s)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-n'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
NCCCN1CCN(CCCNC(=O)c2cc(NC(=O)Cc3sccc3)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c2)CC1	J12	n-{3-[4-(3-amino-propyl)-piperazin-1-yl]-propyl}-3-(2-thiophen-2-yl-acetylamino)-5-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-benzamide
O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H](NC(=O)CCCCCCCN=[N+]=[N-])[C@@H]1O)C(O)=O	J13	(1s,2r,3r,4s,6s)-6-[(8-azidooctanoyl)amino]-2,3,4-trihydroxycyclohexane-1-carboxylate
Cc1cc(N)nc(C[C@@H]2CNC[C@H]2NCCNCCc3cccc(F)c3)c1	J14	n-{(3s,4r)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-n'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
NCCCN1CCN(CCCNC(=O)c2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(c2)[N+]([O-])=O)CC1	J15	n-{3-[4-(3-amino-propyl)-piperazin-1-yl]-propyl}-3-nitro-5-(galactopyranosyl)-alpha-benzamide
Cc1cccc(c1C)c2ccc(cc2)[C@@H]3[C@@H](CO)N4CCCCN(C[C@@H]34)[S](=O)(=O)c5ccccc5C(F)(F)F	J18	[(8r,9s,10s)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-{[2-(trifluoromethyl)phenyl]sulfonyl}-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
COc1cc(ccc1O)/C=C/2SC(NC/2=O)=Nc3ccccc3Cl	J19	(2z,5z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-methoxybenzylidene)-1,3-thiazolidin-4-one
NC1=Nc2ncc(CNCCN3CCC(CC3)SC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)nc2C(=O)N1	J1A	5'-s-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine
CC1(C)NC2=C(N=C1CNCCN3CCC(CC3)SC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2)N	J1B	5'-s-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine
CC1(C)NC2=C(N=C1C(=O)NCCN3CCC(CC3)SC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2)N	J1C	5'-s-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine
CC1(C)NC2=C(N=C1C(=O)NCC(=O)NCC[S](=O)(=O)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(=O)NC(=N2)N	J1D	5'-{[2-({n-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]glycyl}amino)ethyl]sulfonyl}-5'-deoxyadenosine
OC[C@H]1O[C@@H](SC[C@@H](O)Cn2cc(nn2)c3cccc(F)c3)[C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5cccc(F)c5	J1E	(2~{s},3~{r},4~{s},5~{r},6~{r})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{s})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CC1(C)NC2=C(N=C1C(=O)NCC(=O)N(CC(=O)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C[P](O)(O)=O)C(=O)NC(=N2)N	J1F	((2-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxamido)-n-(2-((((2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)amino)-2-oxoethyl)acetamido)methyl)phosphonic acid
ONC(=O)[C@H](NC(=O)C1CCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3	J1G	n-[(1r)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]cyclopentanecarboxamide
C[N+](C)(CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6)CC(O)=O	J1H	[(3~{r})-3-[[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]carbonylsulfamoyl]-2-nitro-phenyl]amino]-4-phenylsulfanyl-butyl]-(2-hydroxy-2-oxoethyl)-dimethyl-azanium
CC1(C)NC2=C(N=C1C(=O)NCCN(CCSC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C[P](O)(O)=O)C(=O)NC(=N2)N	J1I	5'-s-{2-[{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}(phosphonomethyl)amino]ethyl}-5'-thioadenosine
NC(N)=NCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2	J1J	n-[(2s)-1-({5-[(diaminomethylidene)amino]pentyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
OCCNC(=O)c1ccc(cc1)C(O)=O	J1K	4-(2-hydroxyethylcarbamoyl)benzoic acid
CC1(C)NC2=C(N=C1C(=O)NCCN3CC[C@H](C[C@@H]3C(O)=O)[S](=O)(=O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2)N	J1L	5'-{[(2r,4r)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]sulfonyl}-5'-deoxyadenosine
C[C@](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc2)(C(=O)NO)[S](C)(=O)=O	J1M	(2s)-4-{4-[4-(benzyloxy)phenyl]-2-oxopyridin-1(2h)-yl}-n-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
CCc1sc2ncnc(N[C@H](CO)C(O)=O)c2c1c3ccccc3	J1N	2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCCC(O)=O	J1O	4-[[(2r)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]butanoic acid
CCCCN(CCCC)C(=O)c1cc(C)n(n1)c2ccccc2C(=O)N3Cc4ccccc4C[C@H]3CN	J1Q	1-[2-[[(3~{s})-3-(aminomethyl)-3,4-dihydro-1~{h}-isoquinolin-2-yl]carbonyl]phenyl]-~{n},~{n}-dibutyl-5-methyl-pyrazole-3-carboxamide
CC1=C(C)[C@@]2(C)N|3=C1C=C4N|5=C(C=c6n7[Co+]|3|5|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C@]28C)C)C(=C4C)CCC(O)=O	J1R	(1r,19r) cobalt tetradehydrocorrin
CC1=C(C)[C@]2(C)N|3=C1C=C4N|5=C(C=c6n7[Co+]|3|5|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C@@]28C)C)C(=C4C)CCC(O)=O	J1S	(1s,19s) cobalt tetradehydrocorrin
COc1cc2OCOc2cc1[C@H](CN3CCCC3)c4ccc(cc4)c5ccc(cc5)C(=O)N[S](=O)(=O)c6ccc(N[C@H](CCN7CCOCC7)CSc8ccccc8)c(c6)[S](=O)(=O)C(F)(F)F	J1T	4-[4-[(1~{r})-1-(6-methoxy-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-ethyl]phenyl]-~{n}-[4-[[(2~{r})-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide
ONC(=O)[C@H](NC(=O)C1CCCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3	J1V	n-[(1r)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]cyclohexanecarboxamide
CCCCCCCCCCCCCC[C@@H](Br)C(O)=O	J1W	2-bromopalmitic acid
FC(F)(F)c1cc(cc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3)n4cccn4	J1X	3-(1h-pyrazol-1-yl)-n-[3-(1h-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
s1ccc2sccc12	J1Z	thieno[3,2-b]thiophene
COc1ccc(cc1)C2(c3ccc(OC)cc3)c4cc(O)ccc4c5ccc(C=O)c(C#Cc6ccc(O)cc6)c25	J20	1-[2-(4-hydroxyphenyl)ethynyl]-9,9-bis(4-methoxyphenyl)-7-oxidanyl-fluorene-2-carbaldehyde
CC(=O)NCCOc1cc(Br)ccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O	J21	n-{[(1s)-5-({2-[2-(acetylamino)ethoxy]-4-bromobenzoyl}amino)-1-carboxypentyl]carbamoyl}-l-glutamic acid
Cn1ccnc1[S](=O)(=O)N2CCCCN3[C@H](CO)[C@H]([C@@H]3C2)c4ccc(cc4)c5cccc(C)c5C	J22	{(8r,9s,10s)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-[(1-methyl-1h-imidazol-2-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decan-10-yl}methanol
C[C@H](N)[C@@H](O)c1cccc(O)c1	J23	3-[(2s)-2-azanyl-1-oxidanyl-propyl]phenol
CCOC(=O)c1c(oc2ccc(O)c(CN3CCOCC3)c12)c4ccccc4	J24	ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate
CCOC(=O)N1CCc2c(C1)sc(NC(=O)Cc3sccc3)c2C(=O)OCC	J25	diethyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5h)-dicarboxylate
Cc1c([nH]c2CC(C)(C)CC(=O)c12)C(=O)N[C@@H](CCC3CC3)C(=O)Nc4ccc(cc4)C#N	J26	n-[(2s)-1-[(4-cyanophenyl)amino]-4-cyclopropyl-1-oxidanylidene-butan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1h-indole-2-carboxamide
Cc1cc(F)ccc1c2ccc(C[NH3+])cc2Cl	J27	[3-chloranyl-4-(4-fluoranyl-2-methyl-phenyl)phenyl]methylazanium
Cc1cc(N=Nc2cc(c(C)cc2C)[S](O)(=O)=O)c(N)cc1O	J28	5-[(e)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-2,4-dimethylbenzenesulfonic acid
CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(nc4)[S](=O)(=O)N5CCN(C)CC5	J29	2-[2-[[2-methyl-5-[6-(4-methylpiperazin-1-yl)sulfonylpyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine
NC1=NC(=O)c2ncn([C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P@](S)(=O)O[C@@H]3[C@@H]4O)n6cnc7c(N)ncnc67)c2N1	J2A	(2s,5r,7r,8r,10r,12ar,14r,15r,15as,16r)-7-(2-amino-6-oxo-3,6-dihydro-9h-purin-9-yl)-14-(6-amino-9h-purin-9-yl)-15,16-dihydroxy-2,10-disulfanyloctahydro-2h,10h,12h-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P@](S)(=O)OCC[C@@H](O[P](O)(S)=O)[C@@H](O)[C@@H](O)n4cnc5c(N)ncnc45)c2N1	J2B	o-[(1r,2r,3r)-5-{[(s)-{[(2r,3r,4r,5r)-2-(2-amino-6-oxo-3,6-dihydro-9h-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydro furan-3-yl]oxy}(sulfanyl)phosphoryl]oxy}-1-(6-amino-9h-purin-9-yl)-1,2-dihydroxypentan-3-yl] dihydrogen (r)-phosphorothioate
ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3occc3	J2C	8-(2-chloroacetyl)-4-(furan-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
ONC(=O)[C@H](NC(=O)C1CCOCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3	J2D	n-[(1r)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]oxane-4-carboxamide
COc1ccc(cc1OC2CCCC2)C3=NN(C4CCCCCC4)C(=O)C3(C)C	J2E	1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1h-pyrazol-5-one
N[C@@H](Cc1ccc(OCc2ccccc2[N+]([O-])=O)cc1)C(O)=O	J2F	(2~{s})-2-azanyl-3-[4-[(2-nitrophenyl)methoxy]phenyl]propanoic acid
COc1ccc(cc1[S](=O)(=O)Nc2ccc(cc2N3CCCCC3)C(F)(F)F)C(O)=O	J2G	4-methoxy-3-{[2-(piperidin-1-yl)-4-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
Cc1cccnc1CN2CCC3(CC2)N(C(=O)N(c4ccc(cc4)c5ccccc5)C3=O)c6ncccn6	J2H	8-[(3-methylpyridin-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
COc1cc(F)c(CC(=O)N2CCN(CC2)c3nn4cccc4c(Nc5[nH]nc(C)c5)n3)c(F)c1	J2I	2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1h-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}piperazin-1-yl)ethanone
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)c4cccc(O)c4O)[C@@H](O)[C@H]3O	J2J	5'-o-[(s)-[(2,3-dihydroxybenzene-1-carbonyl)oxy](hydroxy)phosphoryl]adenosine
Cn1nc(nc1CCc2cc(c3nc(C)c(C)n3n2)[S](C)(=O)=O)N4CCCC4	J2L	(4s)-8-(methanesulfonyl)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1h-1,2,4-triazol-5-yl]ethyl}imidazo[1,2-b]pyridazine
CC(=O)Nc1cc(ccn1)c2[nH]c3CCNC(=O)c3c2c4ccc(F)nc4	J2M	n-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1h-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide
NC(=N)c1ccc(NC(=O)[C@H]2CCCNC2=O)cc1	J2N	(3~{s})-~{n}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide
Cc1ccc2O[Au]3SC(=NN3Cc2c1)N	J2O	11-methyl-2-oxa-4-thia-6,7-diaza-3$l^{3}-auratricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-amine
CC[NH2+]Cc1ccc(c(Cl)c1)c2ccccc2	J2P	(3-chloranyl-4-phenyl-phenyl)methyl-ethyl-azanium
CCOc1cccc(c1O)C(=O)Nc2ccc(cc2)C(N)=N	J2Q	~{n}-(4-carbamimidoylphenyl)-3-ethoxy-2-oxidanyl-benzamide
C1Cc2ccc(Nc3ccc4nnnn4n3)cc2C1	J2T	n-(2,3-dihydro-1h-inden-5-yl)tetrazolo[1,5-b]pyridazin-6-amine
Oc1ccc(C[C@H]2Cc3c(Cc4ccccc4)cc(cc3C2=O)c5ccc(O)cc5)cc1	J2U	(2~{s})-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-(phenylmethyl)-2,3-dihydroinden-1-one
COc1ccc(cn1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4	J2V	n-{4-[3-(6-methoxypyridin-3-yl)-1h-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
COc1cccc(c1O)C(=O)Nc2ccc(cc2)C(N)=N	J2W	~{n}-(4-carbamimidoylphenyl)-3-methoxy-2-oxidanyl-benzamide
OC[C@]1(Cc2ccc(O)cc2)Cc3c(Cc4ccccc4)cc(cc3C1=O)c5ccc(O)cc5	J2X	(2~{s})-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-(phenylmethyl)-3~{h}-inden-1-one
COc1ccc(nc1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4	J2Y	n-{4-[3-(5-methoxypyridin-2-yl)-1h-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)C2=O	J2Z	(9beta,13alpha,16beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one
SCCCC(=O)N1CCN(CC1)Cc2cccc3ccccc23	J30	4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutane-1-thiol
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C(O)=O)C(O)=O	J31	n-{[(1s)-1-carboxy-5-{[2-({4,44-dioxo-48-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)benzoyl]amino}pentyl]carbamoyl}-l-glutamic acid
OC[C@@H](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)O[P](O)(O)=O	J32	[(2~{s})-1-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl] dihydrogen phosphate
Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl	J33	6,7-bis(chloranyl)-3,5-dihydro-1h-imidazo[2,1-b]quinazolin-2-one
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C(O)=O)C(O)=O	J34	n-{[(1s)-1-carboxy-5-({[2-({4,44-dioxo-48-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]carbamoyl}amino)pentyl]carbamoyl}-l-glutamic acid
CCC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2)C(F)(F)F)c1)C(O)=O	J35	(2s)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid
O=C1N2CCc3c([nH]c4ccccc34)C2=Cc5ccncc15	J36	parvine
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccc(Br)cc1)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C(O)=O)C(O)=O	J37	n-({(1s)-6-(4-bromobenzyl)-1-carboxy-7,47-dioxo-52-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]-10,13,16,19,22,25,28,31,34,37,40,43-dodecaoxa-6,46-diazadopentacont-1-yl}carbamoyl)-l-glutamic acid
C[C@H]1Sc2ccc(cc2NC1=O)C(=O)NO	J38	(2r)-2-methyl-3-oxo-4h-1,4-benzothiazine-6-carbohydroxamic acid
CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(/C=C/c4ccccc4)n2	J3A	6-(4-methylpiperazin-1-yl)-n-(5-methyl-1h-pyrazol-3-yl)-2-[(e)-2-phenylethenyl]pyrimidin-4-amine
NC(=N)c1ccc(NC(=O)[C@@H]2CCCNC2=O)cc1	J3B	(3~{r})-~{n}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide
Cc1nc2n(ccc3[C@@H](O)[C@H](O)[C@@H](Nc23)c4ccccc4)c1C	J3C	(7r,8r,9s)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-7,8-diol
OC(=O)N[C@@H](CS)C(O)=O	J3D	n-carboxy-l-cysteine
Cc1[nH]nc(C)c1c2cccc3c(CCCOc4cccc5ccccc45)c([nH]c23)C(O)=O	J3E	7-(3,5-dimethyl-1~{h}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{h}-indole-2-carboxylic acid
CCN(CC)c1ccc2c(OC(=O)C=C2N(C)CCOc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)c1	J3F	(5s)-5-[[4-[2-[[7-(diethylamino)-2-oxidanylidene-chromen-4-yl]-methyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CCCC(=O)OCC(O)COC(=O)CCC	J3G	2-hydroxypropane-1,3-diyl dibutanoate
CCC(=O)N1CCC[C@H](C1)n2ncc3c(N)ncnc23	J3H	1-[(3~{r})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCC3CCN(CC3)C(N)=N	J3I	(2~{s})-1-[(2~{r})-2-azanyl-3-phenyl-propanoyl]-~{n}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
CCCC(=O)OC(CO)CO	J3J	1,3-dihydroxypropan-2-yl butanoate
C[C@@H](O)CN	J3K	(2~{r})-1-azanylpropan-2-ol
CCC/C=C/C=C/C(=O)[C@@H]1C(=O)[C@H](C[C@](O)(C(C)C)C(O)=O)N(C)C1=O	J3L	(2s)-3-methyl-2-[[(2s,4r)-1-methyl-4-[(2e,4e)-octa-2,4-dienoyl]-3,5-bis(oxidanylidene)pyrrolidin-2-yl]methyl]-2-oxidanyl-butanoic acid
CC(C)(C)O[C@H](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5ccccc5	J3M	(2s)-tert-butoxy[3-(3,4-dihydro-2h-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid
CCC(=O)N1CCC[C@H](C1)n2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25	J3N	1-[(3~{r})-3-[4-azanyl-3-(1~{h}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2	J3O	fenofibrate
CC(C)(C)O[C@H](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5cnn(Cc6ccccc6)c5	J3P	(2s)-[1-(1-benzyl-1h-pyrazol-4-yl)-3-(3,4-dihydro-2h-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)cc1	J3Q	(2~{r},3~{r},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
CN(CCC(O)=O)c1ccc(c2nonc12)[N+]([O-])=O	J3R	3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid
NC(=O)CCCC[C@H](S)CCS	J3S	(6s)-6,8-disulfanyloctanamide
NC(=N)SCc1ccc(cc1)B2O[C@H](O)C(=O)O2	J3T	[4-[(4~{s})-4-oxidanyl-5-oxidanylidene-1,3,2-dioxaborolan-2-yl]phenyl]methyl carbamimidothioate
O[C@@H](CCCCC(O)=O)[C@H](O)C/C=C/C#CC#CC=C	J3U	(6s,7r,9e)-6,7-bis(oxidanyl)hexadeca-9,15-dien-11,13-diynoic acid
N[S](=O)(=O)c1cc(NC(=O)Nc2ccc(cc2)C(F)(F)F)c(O)c(c1)[N+]([O-])=O	J3V	4-hydroxy-3-nitro-5-{[4-(trifluoromethyl)phenyl]carbamamido}benzene-1-sulfonamide
COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O)C(C)C)cc2)Cc3ccc(cc3)c4sccc4)C(C)(C)C	J3W	methyl ~{n}-[(2~{s})-3,3-dimethyl-1-[2-[3-[(3~{r},6~{s},10~{z})-3-oxidanyl-4,7-bis(oxidanylidene)-6-propan-2-yl-5,8-diazabicyclo[11.2.2]heptadeca-1(16),10,13(17),14-tetraen-3-yl]propyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate
ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(Br)cc3	J3X	4-((5-bromofuran-2-yl)methyl)-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
C[C@H](Nc1ccc2c(cn(c3cc(C)[nH]n3)c2n1)C(=O)N4CCOCC4)c5ccc(F)cn5	J3Y	[6-{[(1s)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1h-pyrazol-3-yl)-1h-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O	J3Z	(9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@H]1O)OC(=O)CCC/C=C/C/C=C/C\C=C/C\C=C/C	J40	[(2r)-1-[oxidanyl-[(2r,3r,5s,6r)-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-3-tetradecanoyloxy-propan-2-yl] (5e,8e)-hexadeca-5,8,11,14-tetraenoate
CC1=CC(=O)n2nc(c3ccccc3)c(c4ccccc4)c2N1	J41	5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4h)-one
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(Br)cc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C(O)=O)C(O)=O	J42	n-{[(1s)-5-({[4-bromo-2-({4,44-dioxo-48-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]carbamoyl}amino)-1-carboxypentyl]carbamoyl}-l-glutamic acid
CSc1nc(Cl)c(C=O)c(Nc2ccc(cc2)[S](N)(=O)=O)n1	J43	4-{[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}benzenesulfonamide
N[S](=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1	J45	4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide
Brc1ccc(NC(=O)c2ccc(Br)c(c2)[S](=O)(=O)NCc3ccccc3)cc1	J46	4-bromanyl-n-(4-bromophenyl)-3-[(phenylmethyl)sulfamoyl]benzamide
Oc1cc(Cl)ccc1Oc2ccc(Br)cc2C#N	J47	5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile
O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)OCC\C=C\CCO1)nc5n4)nc3n2	J48	cmbl3a
Nc1ncnc(O)c1NC(=O)Nc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O	J49	(2s)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid
CC1=C(C(=O)n2nc(c3ccccc3)c(N4CCCCC4)c2N1)c5ccc(O)cc5	J4A	6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4h)-one
CCc1c(C)c(O)ccc1C(=O)NNC(=O)[C@@H](O)c2cc(F)cc(F)c2	J4B	~{n}'-[(2~{s})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide
CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c3n(C)c(Nc4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc13	J4C	(2s)-2-[[4-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]phenyl]carbonylamino]pentanedioic acid
Oc1c(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc(cc1[N+]([O-])=O)[S](=O)(=O)[N+]([O-])=O	J4D	n-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-n'-(pentafluorophenyl)urea
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccc(F)cc4)cc1	J4E	(2~{r},3~{r},4~{s},5~{r},6~{s})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
CN1C(=O)N(Cc2[nH]c3cccc(Cl)c3c2)C(=O)c4n(C)c(Nc5cc(C)nc(CCC(O)=O)n5)nc14	J4F	3-[4-[[1-[(4-chloranyl-1h-indol-2-yl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]-6-methyl-pyrimidin-2-yl]propanoic acid
N[C@@H](CCC(O)=O)C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23	J4G	3'-deoxy-3'-[(l-alpha-glutamyl)amino]adenosine 5'-(dihydrogen phosphate)
O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)OCCCNCCCO1)nc5n4)nc3n2	J4H	cmbl4
COc1c(C)nc(CSc2[nH]c3cc4OCOc4cc3n2)c(C)c1C	J4I	6-{[(5-methoxy-3,4,6-trimethylpyridin-2-yl)methyl]sulfanyl}-2h,5h-[1,3]dioxolo[4,5-f]benzimidazole
NNC(=O)CSc1ccccc1[N+]([O-])=O	J4J	2-[(2-nitrophenyl)sulfanyl]acetohydrazide
Clc1ccc(OCc2[nH]nnn2)cc1	J4K	5-[(4-chloranylphenoxy)methyl]-1h-1,2,3,4-tetrazole
CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c3n(C)c(N[C@@H]4CC[C@@H](O)CC4)nc13	J4L	1-(3,4-dichlorobenzyl)-8-(((1r,4r)-4-hydroxycyclohexyl)amino)-3,7-dimethyl-3,7-dihydro-1h-purine-2,6-dione
C[C@H](Nc1ccc2ncc(n2n1)c3cc(C)[nH]n3)c4ccc(F)cc4F	J4M	n-[(1s)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1h-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)cc(F)c4)cc1	J4N	(2~{r},3~{r},4~{s},5~{r},6~{s})-4-[4-[3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
CCc1c([nH]c(C)c1C(C)=O)c2[nH]c3cc(ccc3n2)N4CCOCC4	J4O	1-[4-ethyl-2-methyl-5-(6-morpholin-4-yl-1h-benzimidazol-2-yl)-1h-pyrrol-3-yl]ethanone
ONC(=O)[C@H](NC(=O)CC1CCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3	J4P	(2r)-2-[(cyclopentylacetyl)amino]-n-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide
C[S](=O)(=O)c1nccn1Cc2cscn2	J4Q	4-[(2-methylsulfonylimidazol-1-yl)methyl]-1,3-thiazole
CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4[nH]c(C)c(C(C)=O)c4c5cnn(C)c5	J4R	1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1h-benzimidazol-2-yl]-4-(1-methylpyrazol-4-yl)-1h-pyrrol-3-yl]ethanone
ONC(=O)[C@H](NC(=O)CC1CC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3	J4S	(2r)-2-[(cyclopropylacetyl)amino]-n-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide
CC1(C)C=C(Cn2cc(nn2)[C@@H]3[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]3N4C=CC(=O)NC4=O)C(C)(C)N1O	J4T	[(2~{r},3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-[(2,2,5,5-tetramethyl-1-oxidanyl-pyrrol-3-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@@H]4[C@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@H]2C)OCC[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@H](O)[C@H]7O)CO[C@@H]9O[C@@H](CO)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@@H]9O	J4U	(2~{r},3~{s},4~{s},5~{s},6~{s})-2-(hydroxymethyl)-6-[(2~{r},3~{s},4~{r},5~{r},6~{r})-2-(hydroxymethyl)-6-[2-[[(2~{r},3~{s},4~{r},5~{r},6~{s})-6-(hydroxymethyl)-5-[(2~{s},3~{r},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxymethyl]-4-[(1~{r},2~{r},4~{s},5'~{r},6~{r},7~{r},8~{r},9~{s},12~{s},13~{r},16~{s})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxy-butoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol
ONC(=O)[C@H](NC(=O)C1C2CC3CC(C2)CC1C3)c4ccc(cc4)c5cc(F)c(F)c(F)c5	J4V	(1r,2r,3s,5r,7r)-n-[(1r)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]tricyclo[3.3.1.1~3,7~]decane-2-carboxamide
CC(C)(C)OC(=O)Nc1ccc2COB(O)c2c1	J4W	tert-butyl (1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)carbamate
NC(=N)c1ccc2cc(cc(Nc3ncccn3)c2c1)C(=O)Nc4ccccc4	J4X	6-carbamimidoyl-n-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
ClCC(=O)NNC(=O)[C@H]1C[C@@H]1c2ccccc2	J4Y	(1s,2s)-n'-(chloroacetyl)-2-phenylcyclopropane-1-carbohydrazide
Cc1cc(Nc2ccc3cc4ccccc4cc3c2)n5ncnc5n1	J4Z	n-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(cc3)c4ccccc4	J50	8-(2-chloroacetyl)-4-((5-phenylfuran-2-yl)methyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CC(=O)NC(=O)OCc1ccccc1	J51	benzyl acetylcarbamate
[Ni]C#[O+].O=C=[Fe](C#N)C#N	J52	dicyano-(oxidaniumylidynemethylnickelio)-(oxidanylidenemethylidene)iron
CCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34CC5CC(CC(C5)C3)C4	J53	(2s)-2-{4-butoxy-3-[({4-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]benzyl}butanoic acid
O[C@H](CNC(=O)NCc1ccccc1)C(O)=O	J54	(2r)-3-{[(benzylamino)carbonyl]amino}-2-hydroxypropanoic acid
NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc3cccc(Br)n3)c4ncccc14	J55	1-(2-{(2s)-2-[(6-bromopyridin-2-yl)carbamoyl]-1,3-thiazolidin-3-yl}-2-oxoethyl)-1h-pyrazolo[3,4-b]pyridine-3-carboxamide
Brc1cccc(NC(=O)[C@@H]2SCCN2C(=O)Cn3ncc4ccccc34)n1	J56	(2s)-n-(6-bromopyridin-2-yl)-3-[(1h-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide
CC(C)c1cccc(c1)c2cc(\C=C\C(O)=O)ccc2O	J57	(~{e})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid
Nc1ccc2n[nH]c(Br)c2c1	J58	3-bromanyl-2~{h}-indazol-5-amine
Brc1c(NC2=NCCN2)ccc3nccnc13	J59	brimonidine
CC(=O)NCc1scc(Br)c1	J5A	n-[(4-bromothiophen-2-yl)methyl]acetamide
C[C@@H](O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	J5B	(3r)-3-hydroxybutyl alpha-d-glucopyranoside
Cc1cc(c(O)c(C)c1CC2=NCCN2)C(C)(C)C	J5C	oxymetazoline
CC(=O)NCc1ccc(F)c(C)c1	J5D	n-[(4-fluoro-3-methylphenyl)methyl]acetamide
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccc(F)c(F)c4)cc1	J5E	(2~{r},3~{r},4~{s},5~{r},6~{s})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
CCCc1ccc(cc1)c2ccc(cc2)N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c4ccccn4	J5F	(1r,2r)-n-[(2s,3s)-2-azanyl-3-methyl-pentyl]-n-[4-(4-propylphenyl)phenyl]-2-pyridin-2-yl-cyclopropane-1-carboxamide
CC(=O)Nc1cc(C)on1	J5G	n-(5-methyl-1,2-oxazol-3-yl)acetamide
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc5ccccc5c4	J5H	~{s}-[2-[3-[[(2~{r})-4-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] naphthalene-2-carbothioate
CC1=Cc2ccccc2NC1=O	J5I	3-methyl-1,2-dihydroquinolin-2-one
CC(=O)N=Cc1cccc(C)c1	J5J	n-[(e)-(3-methylphenyl)methylidene]acetamide
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(N)nc3	J5K	(2~{s})-1-[(2~{r})-2-azanyl-3-phenyl-propanoyl]-~{n}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide
CNC(=O)CO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc5NC(Oc5c4)=NC)[C@H]12	J5L	(3r,3as,4r,6ar)-4-[2-(methylamino)-2-oxoethoxy]hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-3-hydroxy-4-[{[(2z)-2-(methylimino)-2,3-dihydro-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
CC(=O)NCC#Cc1cccc(c1)C(F)(F)F	J5M	n-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide
CC(C)C[C@H](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[C@@H](C#C)[C@H]5OC[C@H](O)[C@@H]45	J5N	~{n}-[(2~{s})-1-[(3~{r},3~{a}~{r},6~{r},6~{a}~{r})-6-ethynyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CC(=O)NNC(=O)C[C@@H]1CC[S](=O)(=O)C1	J5P	n'-acetyl-2-[(3r)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetohydrazide
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cccc(F)c4)cc1	J5Q	(2~{r},3~{r},4~{s},5~{r},6~{s})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
OC(=O)c1ccc2C(=O)c3c(Cl)cccc3Oc2c1	J5R	8-chloranyl-9-oxidanylidene-xanthene-3-carboxylic acid
CC(=O)N=Cc1ccc(C)cc1	J5S	n-[(e)-(4-methylphenyl)methylidene]acetamide
CC(C)C[C@H](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[C@@H](Cl)[C@H]5OC[C@H](O)[C@@H]45	J5T	~{n}-[(2~{s})-1-[(3~{r},3~{a}~{r},6~{r},6~{a}~{s})-6-chloranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)nc4	J5U	2-[2-[[2-methyl-5-[6-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine
CC(=O)NCC#Cc1ccccc1	J5V	n-(3-phenylprop-2-yn-1-yl)acetamide
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccccc4F)cc1	J5W	(2~{r},3~{r},4~{s},5~{r},6~{s})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
C[C@]12CCC[C@@]3(OC1=O)[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H]([C@H]23)C(O)=O	J5X	gibberellin a9
Cc1ccc(Cl)cc1N2CCN(CC2)c3ccc(c(F)c3)C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6	J5Y	nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-n-pyridin-4-yl-d-tryptophanamide
Cc1cc(Nc2ccc(cc2)C(F)(F)F)n3ncnc3n1	J5Z	5-methyl-n-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C\2C(=O)Nc3ccc(Cl)cc\23)c1C	J60	5-[(e)-(5-chloro-2-oxo-1,2-dihydro-3h-indol-3-ylidene)methyl]-n-[2-(diethylamino)ethyl]-2,4-dimethyl-1h-pyrrole-3-carboxamide
CC(=O)NNC(=O)c1ccccc1Cl	J61	n'-acetyl-2-chlorobenzohydrazide
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccc(F)c(C)c4)cc1	J62	(2~{r},3~{r},4~{s},5~{r},6~{s})-4-[4-(4-fluoranyl-3-methyl-phenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
CC(C)C1=C(CC2CCCCC2)N(COCc3ccccc3)C(=O)N(O)C1=O	J63	1-[(benzyloxy)methyl]-6-(cyclohexylmethyl)-3-hydroxy-5-(propan-2-yl)pyrimidine-2,4(1h,3h)-dione
CC(=O)NCc1sc(Cl)cc1	J64	n-[(5-chlorothiophen-2-yl)methyl]acetamide
ON1C(=O)c2ccccc2C1=O	J66	2-oxidanylisoindole-1,3-dione
O\N=C1/C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(\C=C\c5ccccc5)c14	J67	(3z)-1-[(6-fluoro-4h-1,3-benzodioxin-8-yl)methyl]-4-[(e)-2-phenylethenyl]-1h-indole-2,3-dione 3-oxime
COC(=O)C(C)=C	J69	methyl 2-methylprop-2-enoate
ONC(=O)[C@H](NC(=O)CC1CCCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3	J6A	(2r)-2-[(cyclohexylacetyl)amino]-n-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide
CC(C)C[C@H](NC(=O)c1ccc(c(F)c1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[C@@H](N)[C@H]5OC[C@H](O)[C@@H]45	J6B	~{n}-[(2~{s})-1-[(3~{r},3~{a}~{r},6~{r},6~{a}~{r})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CC(C)C1=CCC2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1	J6C	miltiradiene
CCN(c1cc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4cccc(c4)C(=O)NC5(CC5)c6ncccn6)[S](C)(=O)=O	J6D	6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-n-methyl-5-(3-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide
Fc1ccc(NC(=O)N2CCCC2)cc1c3ccn4c(cnc4n3)N5CCOCC5	J6E	~{n}-[4-fluoranyl-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide
CCCCCCN1C(=S)NC2=C1C(=O)NC(=O)N2C	J6F	7-hexyl-3-methyl-8-sulfanylidene-9h-purine-2,6-dione
OC(=O)C[C@@H](c1ccc(Cl)cc1)C2=CC(=O)NC=C2	J6H	(3~{s})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{h}-pyridin-4-yl)propanoic acid
Nc1nc2ccccc2c(O[C@H]3CCCC=C3)c1C#N	J6I	2-amino-4-{[(1s)-cyclohex-2-en-1-yl]oxy}quinoline-3-carbonitrile
CCNc1cc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4ccc(OC)c(c4)C(=O)NC5(CC5)c6ncc(F)cn6	J6J	6-(ethylamino)-2-(4-fluorophenyl)-5-(3-{[1-(5-fluoropyrimidin-2-yl)cyclopropyl]carbamoyl}-4-methoxyphenyl)-n-methyl-1-benzofuran-3-carboxamide
COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c3ccc(C)c(CN(C)[S](=O)(=O)c4ccccc4)c3	J6K	(3~{s})-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]propanoic acid
COc1cc(OC)c(cc1OC)C2=COc3c(ccc4OC(C)(C)C=Cc34)C2=O	J6L	8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one
CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(cc4)[S](=O)(=O)N5CCN(C)CC5	J6M	2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine
Cn1nnc2cc(ccc12)[C@H](CC(O)=O)c3ccc(Cl)cc3	J6N	(3~{r})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O	J6O	2-[3,4-bis(oxidanyl)phenyl]-3-[(2s,3r,4s,5r,6r)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one
CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c6cc(Cl)c(Cl)cc6[nH]c15)NC4=O	J6P	(5as,12as,13as)-8,9-dichloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1h,5h,6h-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
Cn1nnc2cc(ccc12)[C@@H](CC(O)=O)c3ccc(Cl)c(C)c3	J6Q	(3~{s})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(CCCCC(C)C)[C@H](C[C@@H](O)c2scc(n2)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc3ccc(F)cc3)C(C)C	J6R	(2s,4r)-5-(4-fluorophenyl)-2-methyl-4-[[2-[(1r,3r)-4-methyl-3-[5-methylhexyl-[(2s,3s)-3-methyl-2-[[(2r)-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-1-oxidanyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]pentanoic acid
OC(=O)C(=O)/C=C/C=C/c1ccc(cc1)[N+]([O-])=O	J6S	(3e,5e)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid
N[C@H](CO)c1cccc(c1)c2cccc(COc3ccccc3CC(O)=O)c2	J6T	2-[2-[[3-[3-[(1~{s})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid
Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C4=Nc5ccccc5C(=O)N4c6ccc(cc6)[S](=O)(=O)N7CCOCC7)C(=O)C2	J6U	2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-n-[(1r)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide
Cc1cc(NC(=O)Nc2cc(cc(c2O)[N+]([O-])=O)[S](N)(=O)=O)ccc1F	J6V	3-[(4-fluoro-3-methylphenyl)carbamamido]-4-hydroxy-5-nitrobenzene-1-sulfonamide
Cc1ccc2sc(CO)cc2c1	J6W	(5-methyl-1-benzothiophen-2-yl)methanol
Cc1csc(n1)c2sc3ccccc3c2O	J6X	2-(4-methyl-1,3-thiazol-2-yl)-1-benzothiophen-3-ol
CC[C@@H](C)[S]([O-])(=O)=O	J6Z	(2r)-butane-2-sulfonate
[Pt].NCCNCCN.O=C1NC(=O)c2ccc3C(=O)N(Cc4ccncc4)C(=O)c5ccc1c2c35	J70	pt(diethylenetriamine)(2-(pyridin-4-ylmethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2h,7h)-tetraone)
COc1ncnc(NCc2ccc(cc2)[S](N)(=O)=O)c1[N+]([O-])=O	J71	4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide
O/N=C1/C(=O)N(Cc2cc(F)cc3COCOc23)c4ccc(F)cc14	J72	(3e)-5-fluoro-1-[(6-fluoro-4h-1,3-benzodioxin-8-yl)methyl]-1h-indole-2,3-dione 3-oxime
OC[C@H]1O[C@H](Oc2ccc(CCn3cc(CO)nn3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	J73	methanol triazol ethyl phenyl 1o-alpha-d-mannopyranoside
N[S](=O)(=O)c1ccc(CCNc2ncnc(Cl)c2[N+]([O-])=O)cc1	J74	4-{2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide
N[S](=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1	J75	4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}methyl)benzenesulfonamide
CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)Nc2ccc(CCCCC)cc2	J76	(5r,6s,7s)-5,6-dihydroxy-7-(octanoylamino)-n-(4-pentylphenyl)-8-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)te trahydro-2h-pyran-2-yl]oxy}octanamide
CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)cc1	J77	(methylpyridazine piperidine ethyloxyphenyl)ethylacetate
CCOC(=O)c1ccc(OCCCC2CCN(CC2)c3ccc(C)nn3)cc1	J78	(methylpyridazine piperidine propyloxyphenyl)ethylacetate
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O	J79	(2r)-2-[(2r,3r,4r,5s,6r)-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
NCc1cccc(c1)c2cccc(c2)C(=O)Nc3ccccc3CC(O)=O	J7B	2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
NC(=N)NCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	J7C	9-(6-carbamimidamido-5,6-dideoxy-beta-d-ribo-hexofuranosyl)-9h-purin-6-amine
O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)CN(O)C=O	J7D	1-deoxy-1-[formyl(hydroxy)amino]-5-o-phosphono-d-ribitol
CC(C)(C)c1ccccc1OCC(=O)Nc2ccc(O)cc2	J7F	2-(2-~{tert}-butylphenoxy)-~{n}-(4-hydroxyphenyl)ethanamide
OC(=O)c1cccc(c1)C#Cc2cc(NC(=O)Nc3ccnc(Cl)c3)ccn2	J7G	3-[(4-{[(2-chloropyridin-4-yl)carbamoyl]amino}pyridin-2-yl)ethynyl]benzoic acid
CCCCC[C@@](C)(N)C(O)=O	J7H	(2~{r})-2-azanyl-2-methyl-heptanoic acid
CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(c(OC)c4)[S](=O)(=O)N5CCN(C)CC5	J7I	2-[2-[[5-[3-methoxy-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-2-methyl-phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine
Nc1cnc(Cl)cc1NC(=O)Nc2snc(C#Cc3cccc(CO)c3)c2Br	J7J	n-(5-amino-2-chloropyridin-4-yl)-n'-(4-bromo-3-{[3-(hydroxymethyl)phenyl]ethynyl}-1,2-thiazol-5-yl)urea
CNC(=O)c1cccc(Cn2cnc3c(NC)nc(Cl)nc23)c1	J7L	3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]-~{n}-methyl-benzamide
Cn1c(CCN2CCOc3ccccc3C2=O)nc4ccccc14	J7M	4-[2-(1-methyl-1h-benzimidazol-2-yl)ethyl]-3,4-dihydro-1,4-benzoxazepin-5(2h)-one
O[Mo]1O[Mo](O)(O)O1	J7N	2,2,4-tris(oxidanyl)-1,3-dioxa-2$l^{4},4$l^{3}-dimolybdacyclobutane
CNC(=O)c1cc(Br)cc(c1N2CC[C@]3(C2)CN(C[C@@H]3c4ccccc4)C(=O)c5cncc6cc(O)ccc56)[N+]([O-])=O	J7O	5-bromanyl-~{n}-methyl-3-nitro-2-[(4~{r},5~{s})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O[Mo]O[Mo]1O[Mo](O[Mo])O[Mo]O[Mo](O[Mo])O1	J7Q	tetrakis($l^{1}-oxidanyl)-[[2,2,2,4,4,4,4,6,6,6,8-undecakis($l^{1}-oxidanyl)-8-(oxidanylmolybdeniooxy)-6-[tris($l^{1}-oxidanyl)molybdeniooxy]-1,3,5,7-tetraoxa-2$l^{6},4$l^{6},6$l^{6},8$l^{4}-tetramolybdacyclooct-2-yl]oxy]molybdenum
CNC(=O)c1cc(Br)cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)c3cncc4ccccc34)[N](=O)=O	J7R	~{n}-[(1~{s},2~{r})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide
COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ncccc34	J7S	4-(2-chloropyrido[2,3-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1h)-one
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Mo]O[Mo]1O[Mo]2O[Mo]3O[Mo]4(O1)O[Mo]56O[Mo](O[Mo]7O[Mo](O7)(O5)O6)[O]234	J7T	molybdate cluster
[Cr]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5	J7U	chromium-5,10,15,20-tetraphenylporphyrin
CCN(CC)c1ccc2C=C(C(=O)N[C@H]3[C@@H](O)[C@@H](O[C@@H]3CO[P](O)(=O)O[P](O)(O)=O)n4cnc5c(N)ncnc45)C(=O)Oc2c1	J7V	3'-(7-diethylaminocoumarin-3-carbonylamino)-3'-deoxy-adp
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nc(N)cc(N)n5)c3	J7W	n-[3-[[4-[4,6-bis(azanyl)pyrimidin-2-yl]-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
[Mn]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5	J7X	mn-5,10,15,20-tetraphenylporphyrin
CC\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)C\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CC	J7Z	(2s)-3-[(6-o-alpha-d-galactopyranosyl-beta-d-galactopyranosyl)oxy]-2-[(3z,6z,9z,12z,15z)-octadeca-3,6,9,12,15-pentaenoyloxy]propyl (5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaenoate
CCOC(=O)c1ccc(OCCCCC2CCN(CC2)c3ccc(C)nn3)cc1	J80	(methylpyridazine piperidine butyloxyphenyl)ethylacetate
CCCCCCCCCNC(=O)CCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC	J81	(5r,6s,7s)-5,6-dihydroxy-n-nonyl-7-(octanoylamino)-8-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]oxy}octanamide (non-preferred name)
C[C@H]1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4	J82	2-[2-(2-methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethyl]-6-morpholin-4-yl-3h-pyrimidin-4-one
[Co]1n2c3ccc2C(=C4C=CC(=N4)C(=C5C=CC(=C(c6ccccc6)C7=NC(=C3c8ccccc8)C=C7)N15)c9ccccc9)c%10ccccc%10	J83	co-5,10,15,20-tetraphenylporphyrin 
Nc1n(ncc1c2[nH]nnn2)c3ccc(Cl)cc3Cl	J84	1-(2,4-dichlorophenyl)-4-(1h-tetrazol-5-yl)-1h-pyrazol-5-amine
O.O.O.O.O.[Mo].O[Mo]O[Mo]O.O[Mo]O[Mo]=O	J85	[[[bis(oxidanylmolybdenio)-$l^{3}-oxidanyl]-$l^{1}-oxidanyl-oxidanylidene-molybdenio]-(oxidanylmolybdenio)-$l^{3}-oxidanyl]-tetrakis($l^{1}-oxidanyl)molybdenum
C[C@@H](NCc1cc(Br)cc2NC(=O)C(=O)Nc12)[P](O)(O)=O	J86	[(1s)-1-[[7-bromanyl-2,3-bis(oxidanylidene)-1,4-dihydroquinoxalin-5-yl]methylamino]ethyl]phosphonic acid
COc1cc(ccc1NC(=O)c2sc(nc2)c3cccnc3)N4CCOCC4	J87	n-[2-methoxy-4-(morpholin-4-yl)phenyl]-2-(pyridin-3-yl)-1,3-thiazole-5-carboxamide
O\N=C1/C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(c5ccccc5)c14	J88	(3z)-1-[(6-fluoro-4h-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1h-indole-2,3-dione 3-oxime
CCCCCCCCc1ccc(CC[C@](N)(CO)CO[P](O)(O)=O)cc1	J89	(2~{s})-2-azanyl-4-(4-octylphenyl)-2-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]butan-1-ol
FC(F)(F)c1cc(NC(=O)c2cccc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3)ccc1CN6CCNCC6	J8A	3-{2-[(cyclopropanecarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-n-{4-[(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Mo]O[Mo]12O[Mo]34O[Mo]5O[Mo]6O[Mo]7(O6)O[Mo](O5)[O]13[Mo](O7)(O2)O4	J8B	molybdate cluster
CCc1cc(ccc1CN2CC(C2)C(O)=O)/C(C)=N/OCc3ccc(C4CCCCC4)c(c3)C(F)(F)F	J8C	1-[[4-[(~{e})-~{n}-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-~{c}-methyl-carbonimidoyl]-2-ethyl-phenyl]methyl]azetidine-3-carboxylic acid
COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O)cc3O2	J8D	5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4h-1-benzopyran-4-one
O.O.O.O.O.O[Mo]O[Mo]O[Mo]O[Mo]O	J8E	oxidanyl-[[2,2,4,4,4-pentakis($l^{1}-oxidanyl)-1-(oxidanylmolybdenio)-1$l^{3},3-dioxa-2$l^{5},4$l^{5}-dimolybdacyclobut-2-yl]oxy]molybdenum
CN(CCO)c1ccc(cc1)\C=C(C#N)\c2ccc(cc2)C#N	J8F	4-[(~{z})-1-cyano-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]benzenecarbonitrile
COc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O	J8G	2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4h-1-benzopyran-4-one
COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c3ccc(C)c(CN4CCOc5ccccc5[S]4(=O)=O)c3	J8H	(3~{s})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid
CCC(=O)N(C1CCN(CC1)CCc2ccc(cc2)[S](N)(=O)=O)c3ccccc3	J8I	~{n}-phenyl-~{n}-[1-[2-(4-sulfamoylphenyl)ethyl]piperidin-4-yl]propanamide
O=C1NC=C(C=C1C(=O)Nc2cc3nc([nH]c3cc2C(=O)NC4COC4)c5ccccc5)C6CC6	J8J	5-[(5-cyclopropyl-2-oxo-1,2-dihydropyridine-3-carbonyl)amino]-n-(oxetan-3-yl)-2-phenyl-1h-benzimidazole-6-carboxamide
CN(C)CCN(C)c1cnc(cn1)\C=C(/C#N)c2ccc(cc2)C#N	J8L	4-[(~{z})-1-cyano-2-[5-[2-(dimethylamino)ethyl-methyl-amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile
N[S](=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl	J8N	4-chloranyl-~{n}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide
CN(CCO)c1cnc(cn1)\C=C(/C#N)c2ccc(cc2)C#N	J8O	4-[(~{z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile
CCCCNC(=O)c1cc(c(Cl)cc1SCCc2ccccc2)[S](N)(=O)=O	J8Q	~{n}-butyl-4-chloranyl-2-(2-phenylethylsulfanyl)-5-sulfamoyl-benzamide
CN(CCO)c1ccc(cn1)\C=C(/C#N)c2ccc(cc2)C#N	J8R	4-[(~{z})-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]pyridin-3-yl]ethenyl]benzenecarbonitrile
COc1cc(SC)ccc1C(=O)N2CCC(CC2)Cc3ccccc3	J8S	(4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(N)=O	J8T	[(3~{r})-4-azanyl-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
CN(C)CCN(C)c1ccc(cc1)\C=C(C#N)\c2ccc(cc2)C#N	J8U	4-[(~{z})-1-cyano-2-[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethenyl]benzenecarbonitrile
OC(=O)c1cccc(NC(=O)C2=C(Oc3ccccc3)C=C(NC2=O)C(F)(F)F)c1	J8V	3-{[2-oxo-4-phenoxy-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid
N[C@@H](COC(=O)CC(O)=O)C(O)=O	J8W	(2~{s})-2-azanyl-3-(3-oxidanyl-3-oxidanylidene-propanoyl)oxy-propanoic acid
CN(CCO)c1ccc(cc1)\C=C(C#N)\c2oc3ccccc3n2	J8X	(~{e})-2-(1,3-benzoxazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile
FC(F)(F)C1=CC=C(C(=O)Nc2cccc(c2)c3[nH]nnn3)C(=O)N1	J8Y	2-oxo-n-[3-(1h-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
Cc1cccc(C[C@H](CO[P]([O-])([O-])=O)NC(=O)c2sc3ccccc3c2)c1	J8Z	(2r)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-(3-methylphenyl)propyl phosphate
N[S](=O)(=O)c1ccc(CNC2=C(C(=O)NC=N2)[N+]([O-])=O)cc1	J90	4-{[(5-nitro-6-oxo-1,6-dihydropyrimidin-4-yl)amino]methyl}benzenesulfonamide
OC(=O)c1cccc(NC(=O)C2=CC=C(NC2=O)C(F)(F)F)c1Oc3ccccc3F	J91	2-(2-fluorophenoxy)-3-{[2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid
COC(=O)CCCNC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S](N)(=O)=O	J92	methyl 4-[(4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-phenyl)carbonylamino]butanoate
CN(CCO)c1sc2cc(sc2c1)\C=C(/C#N)c3ccc(cc3)C#N	J93	4-[(~{z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]thieno[3,2-b]thiophen-2-yl]ethenyl]benzenecarbonitrile
C[N+]1(C)CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45	J94	(5s)-6,6-dimethyl-5-[(6r)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CCCCNC(=O)c1cc(c(Cl)cc1NC2CCCCC2)[S](N)(=O)=O	J95	~{n}-butyl-4-chloranyl-2-(cyclohexylamino)-5-sulfamoyl-benzamide
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cc1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C(O)=O)C(O)=O	J96	n-{[(1s)-1-carboxy-5-({[2-({4,44-dioxo-48-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]acetyl}amino)pentyl]carbamoyl}-l-glutamic acid
OC(=O)c1cccc(NC(=O)C2=C(Sc3c(Cl)cccc3Cl)C=C(NC2=O)C(F)(F)F)c1	J97	3-({4-[(2,6-dichlorophenyl)sulfanyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl}amino)benzoic acid
CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(cc4C(F)(F)F)[S](=O)(=O)N5CCN(C)CC5	J98	2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine
C[C@H]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)cc14)n(C)nc3C5CC5	J99	(10r)-7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17-dihydro-1h-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10h)-one
N[C@@H](CCC(O)=O)C(=O)NC[C@H](N)C(O)=O	J9A	n-[(2s)-2-amino-2-carboxyethyl]-l-alpha-glutamine
CNc1nc(Cl)nc2n(Cc3cccc(Cl)c3)cnc12	J9B	2-chloranyl-9-[(3-chlorophenyl)methyl]-~{n}-methyl-purin-6-amine
Cc1ccc(Nc2cncnc2)c(n1)C(=O)Nc3cc(C)nn3c4ccccc4	J9C	6-methyl-n-(3-methyl-1-phenyl-1h-pyrazol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3cnc(CCO)c3	J9D	4-({4-amino-6-[4-(2-hydroxyethyl)-1h-imidazol-1-yl]pyrimidin-2-yl}amino)benzonitrile
Fc1cc(F)c2cc([nH]c2c1)C(=O)N[CH]3CC[C]4(CC[CH2]CC4)CC3	J9E	4,6-difluoro-n-(spiro[5.5]undecan-3-yl)-1h-indole-2-carboxamide
OC(=O)[C@H]1CSC(=N1)c2ccccc2O	J9F	(4s)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
Fc1ccc(Nc2cnc3N(Cc4ccccc4)C(=O)Nc3c2)c(F)c1	J9G	3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2h-imidazo[4,5-b]pyridin-2-one
CC1=CCc2ccc3ccc(C)[n+]4c3c2N1[Pt]4(C)N.C=C	J9H	pentacoordinate pt(ii) compound
CN1CCN(CC1)Cc2ccc(cc2)c3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3	J9I	4-(4-azanylpyrimidin-2-yl)-n-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,3-thiazol-2-amine
CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc2ccccc2	J9K	tert-butyl [(2s)-1-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)-3-phenylpropan-2-yl]carbamate
CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c[nH]c3cccc(C)c23	J9L	(5s)-2-(methylamino)-5-[(1r)-1-(4-methyl-1h-indol-3-yl)ethyl]-1,3-oxazol-4-one
Nc1[nH]nc(c1)c2sccc2	J9N	3-thiophen-2-yl-1h-pyrazol-5-amine
CCOc1ccccc1N2C(=O)c3ccccc3N=C2[C@H](C)N4CCN(CC4)C(=O)COc5ccc(Cl)cc5	J9O	2-[(1s)-1-[4-[2-(4-chloranylphenoxy)ethanoyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
CCCC[C@](C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O	J9P	(11alpha,12alpha,13e,16s)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid
Nc1ccccc1c2ocnc2	J9Q	2-(1,3-oxazol-5-yl)aniline
Cn1cc(cn1)c2cc(nc3cc(CN4CCO[C@@H](C4)C(F)(F)F)ccc23)C(N)=O	J9R	4-(1-methylpyrazol-4-yl)-7-[[(2~{s})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
COc1ccccc1[C@H](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4	J9S	n-[(2s)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-n-[(thiophen-2-yl)methyl]glycine
COC(=O)c1ccnc(N)c1	J9T	methyl 2-azanylpyridine-4-carboxylate
C[C@H]1N(CCc2c1nc(cc2c3ccc(F)cc3F)C(N)=O)Cc4ccnn4C	J9U	(8~{r})-4-[2,4-bis(fluoranyl)phenyl]-8-methyl-7-[(2-methylpyrazol-3-yl)methyl]-6,8-dihydro-5~{h}-1,7-naphthyridine-2-carboxamide
COc1ccccc1[C@@H](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4	J9V	n-[(2r)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-n-[(thiophen-2-yl)methyl]glycine
O=C1NC(=O)c2ccccc2O1	J9W	1,3-benzoxazine-2,4-dione
CCNC(=O)C(O)=O	J9X	2-(ethylamino)-2-oxidanylidene-ethanoic acid
CN\C(N)=[N+](O)/CCC[C@H](N)C([O-])=O	J9Y	(2s)-2-amino-5-{[(e)-amino(methylamino)methylidene](hydroxy)azaniumyl}pentanoate
[O-][P]([O-])(=O)OC[C@@H](Cc1ccccc1)NC(=O)c2sc3ccccc3c2	J9Z	(2r)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpropyl phosphate
CNc1nc(F)nc2n(Cc3cccc(Cl)c3)cnc12	JA0	9-[(3-chlorophenyl)methyl]-2-fluoranyl-~{n}-methyl-purin-6-amine
CCCCCCc1ccc(Oc2ccc(cc2)[N+]([O-])=O)c(O)c1	JA1	5-hexyl-2-(4-nitrophenoxy)phenol
NCCCCCc1[nH]c2ccccc2n1	JA2	5-(1h-benzimidazol-2-yl)pentan-1-amine
CCc1cc(O)c(Oc2cccnc2F)cc1F	JA3	5-ethyl-4-fluoro-2-[(2-fluoropyridin-3-yl)oxy]phenol
COc1ccccc1[C@@H](N[S](=O)(=O)c2cc3C=CC(=O)Nc3cc2Cl)C(=O)N(CC(O)=O)Cc4sccc4	JA4	n-[(2r)-2-{[(7-chloro-2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}-2-(2-methoxyphenyl)acetyl]-n-[(thiophen-2-yl)methyl]glycine
COC(=O)c1[nH]c2sc(CO)cc2c1	JA5	methyl 2-(hydroxymethyl)-6~{h}-thieno[2,3-b]pyrrole-5-carboxylate
CC(=O)N(C1CC1)[C@@H](C(=O)NC2CCCC2)c3ccc(F)cc3	JA6	(2r)-n-cyclopentyl-2-[cyclopropyl(ethanoyl)amino]-2-(4-fluorophenyl)ethanamide
OC(=O)CCCCOc1ccccc1[C@@H](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4	JA7	5-{2-[(1r)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid
Nc1sc2ccc(Br)cc2n1	JA8	5-bromanyl-1,3-benzothiazol-2-amine
CSc1[nH]c2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2n1	JA9	6-[2,3-bis(chloranyl)phenoxy]-5-chloranyl-2-methylsulfanyl-1h-benzimidazole
CC\C=C/C[C@@H]1[C@H](CCC1=O)CC(O)=O	JAA	{(1r,2r)-3-oxo-2-[(2z)-pent-2-en-1-yl]cyclopentyl}acetic acid
NC(=S)c1oncc1	JAB	1,2-oxazole-5-carbothioamide
FC(F)(F)c1nn(c2CCOCc12)c3ccc(CN4CCCC4=O)cc3	JAC	1-({4-[3-(trifluoromethyl)-6,7-dihydropyrano[4,3-c]pyrazol-1(4h)-yl]phenyl}methyl)-2-pyrrolidinone
CO[C@H]1[C@@H]2[C@@H](O)CCN2N=C1c3ccc(C#N)c(Cl)c3C	JAD	2-chloro-4-[(3s,3as,4s)-4-hydroxy-3-methoxy-3a,4,5,6-tetrahydro-3h-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile
Nc1ccc2ncsc2c1	JAE	1,3-benzothiazol-6-amine
COc1ccc(cc1)[S](=O)(=O)Nc2c(C)cc(O)cc2C	JAF	n-(4-hydroxy-2,6-dimethylphenyl)-4-methoxybenzenesulfonamide
CC1=NC2=C(CCCC2)C(=O)[C@H]1c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3	JAG	2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-5,6,7,8-tetrahydro-3~{h}-quinolin-4-one
NCc1ccc(nc1)c2ccccc2	JAH	(6-phenylpyridin-3-yl)methanamine
CC\C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(O)=O	JAI	n-({(1r,2r)-3-oxo-2-[(2z)-pent-2-en-1-yl]cyclopentyl}acetyl)-l-isoleucine
OC(=O)CCCOc1ccccc1[C@@H](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4	JAJ	4-{2-[(1r)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}butanoic acid
Cc1nc2cnc3[nH]ccc3c2n1C4CCNCC4	JAK	2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O	JAL	4-chloranyl-2-[(5-chloranyl-2-oxidanyl-phenyl)methyl]phenol
Cn1cncc1[C@@](N)(c2ccc(Cl)cc2)c3ccc4N(C)C(=O)C=C(c5cccc(Cl)c5)c4c3	JAN	6-[(s)-amino(4-chlorophenyl)(1-methyl-1h-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2(1h)-one
CCCCCCCCCCCCCCC[C@H](C)CO	JAO	(2s)-2-methylheptadecan-1-ol
Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CC[C@@H](F)C4	JAP	(4s)-2-(2-{3-[(3r)-3-fluoropyrrolidin-1-yl]-1-methyl-1h-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine
CN1CCN(CC1)CCc2ccc(cc2)c3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3	JAQ	4-(4-azanylpyrimidin-2-yl)-n-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-1,3-thiazol-2-amine
CC(C)n1ncc2C(=O)NC(=Nc12)[C@@H]3CN(C[C@H]3C)Cc4ccccc4	JAR	6-[(3s,4s)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(1-methylethyl)-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
CO[C@H](C/C=C/N(C)CO)[C@@H](C)C(=O)CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](O)CC(=O)[C@H](C)[C@H](OC)c2coc(n2)c3coc(n3)c4coc(/C=C/CC[C@H]1C)n4)OC	JAS	jaspisamide a
NCCc1ccc(cc1)[S](O)(=O)=O	JAT	4-(2-azanylethyl)benzenesulfonic acid
CN1CCN(CC1)C2CCN(CC2)c3ccc(Nc4ncc(Cl)c(Nc5ccccc5[P](C)(C)=O)n4)cc3Cl	JAU	5-chloranyl-n2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-n4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
Cc1cc(cc(C(=O)NN[S](=O)(=O)c2cccc(O)c2)c1F)c3ccccc3	JAV	4-fluoro-n'-[(3-hydroxyphenyl)sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide
NC(=O)c1ccc2[nH]ccc2c1	JAW	1~{h}-indole-5-carboxamide
C\C(=C(O)\C(O)=O)c1c[nH]c2ccccc12	JAX	(e)-3-(1h-indol-3-yl)-2-oxidanyl-but-2-enoic acid
Fc1ccccc1[C@@H]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[C@@H](Nc6ccccc6C5=O)c7ccccc7F	JAY	(2r)-2-(2-fluorophenyl)-3-[2-[4-[(2r)-2-(2-fluorophenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]piperidin-1-yl]ethyl]-1,2-dihydroquinazolin-4-one
O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O	JAZ	6-phosphocyclophellitol
C[C@@H]1O[C@H](CC[C@@H]1O)O[C@H]2C[C@@H](O[C@H](C)[C@@H]2O)O[C@H]3[C@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@H](O[C@H]4C)O[C@@H]5C[C@@H](O[C@H](C)[C@H]5O)O[C@H]6[C@H](O)C[C@@H](O[C@@H]6C)Oc7ccc(O)c8C(=O)C9=C([C@H](O)Cc%10cc(C)cc(O)c9%10)C(=O)c78	JB0	(6~{r})-3-methyl-8-[(2~{s},4~{r},5~{s},6~{r})-6-methyl-5-[(2~{s},4~{r},5~{r},6~{r})-6-methyl-4-[(2~{s},5~{s},6~{s})-6-methyl-5-[(2~{s},4~{r},5~{s},6~{r})-6-methyl-5-[(2~{s},4~{s},5~{s},6~{r})-6-methyl-4-[(2~{s},5~{s},6~{s})-6-methyl-5-oxidanyl-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-1,6,11-tris(oxidanyl)-5,6-dihydrobenzo[a]anthracene-7,12-dione
CCCC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C	JB1	(1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r,3s)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)[C@@H](O)[C@@H]1N	JB2	gdp-perosamine
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	JB3	gdp-n-acetylperosamine
Nc1ccc2nccnc2c1	JB5	quinoxalin-6-amine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CCO[P@](S)(=O)OC[C@H](O)CO[P@@](S)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O	JB6	(2r,3r,4s,5r)-2-(6-aminopurin-9-yl)-5-[2-[[(2s)-3-[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-sulfanyl-phosphoryl]oxyethyl]oxolane-3,4-diol
CC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Cc1ccc(Br)cc1	JB7	n-({(1s)-5-[acetyl(4-bromobenzyl)amino]-1-carboxypentyl}carbamoyl)-l-glutamic acid
OB(O)c1ccc2cc[nH]c2c1	JB8	1~{h}-indol-6-ylboronic acid
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(Cc4cccc(\C=C/CN=C(N)N)c4)nn3)[C@H]2O)[C@@H](CO)O[C@H]1OCC=C	JB9	~{n}-[(2~{r},3~{r},4~{r},5~{s},6~{r})-5-[(2~{s},3~{r},4~{s},5~{s},6~{r})-4-[[1-[[3-[(~{z})-3-[bis(azanyl)methylideneamino]prop-1-enyl]phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-prop-2-enoxy-oxan-3-yl]ethanamide
C[C@@](C[C@H]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)[S](C)(=O)=O	JBA	(2r)-3-{(5s)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-n-hydroxy-2-methyl-2-(methylsulfonyl)propanamide
OC(=O)c1cccc(CSc2sccc2)c1	JBB	3-(thiophen-2-ylsulfanylmethyl)benzoic acid
OC(=O)c1cc(ccc1O)N=Nc2ccc(O)c(c2)C(O)=O	JBC	5-[(e)-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid
CNc1nc(Cl)nc2n(Cc3cc(Cl)ccc3N[S](C)(=O)=O)cnc12	JBD	~{n}-[4-chloranyl-2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide
Nc1ncccc1[N+]([O-])=O	JBE	3-nitropyridin-2-amine
OC(=O)c1cccc(c1)c2noc(n2)c3ccccc3F	JBF	3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CN1CCN(CCOc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(O)=O)c(O)c2Cl)CC1	JBG	n-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzene-1-carbonyl}-l-phenylalanine
O[C@H]1NC=Nc2ccccc12	JBH	3,4-dihydroquinazolin-4-ol
COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C5CCCC5)c3n2)cc1	JBI	9-cyclopentyl-n~8~-(2-fluorophenyl)-n~2~-(4-methoxyphenyl)-9h-purine-2,8-diamine
Oc1ccc(F)cc1[C@@H](N2Cc3ccc(cc3C2=O)c4ccc(cc4)N5CCNCC5)C(=O)Nc6sccn6	JBJ	(2r)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2h-isoindol-2-yl}-n-(1,3-thiazol-2-yl)acetamide
Nc1c(O)cccc1[N+]([O-])=O	JBK	2-azanyl-3-nitro-phenol
OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O	JBL	4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
NC(=O)c1oncc1	JBN	1,2-oxazole-5-carboxamide
Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F	JBO	2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid
O[C@@H]1NC=Nc2cccc(F)c12	JBQ	5-fluoranyl-3,4-dihydroquinazolin-4-ol
OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(O)=O)c1O	JBR	4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid
Cc1onc(C)c1c2ccc3nc(nc(N4CCOC[C@@H]4c5ccccc5)c3c2)c6cnn(CC(C)(C)O)c6	JBS	1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3s)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1h-pyrazol-1-yl)-2-methylpropan-2-ol
C[C@@H](N[C@@H]1[C@@H](C)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)[C@H]1O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O[P](O)(O)=O)n6cnc7c(N)ncnc67	JBT	gdp-n-acetylperosamine-coenzyme a
OC[C@@H](O)[C@H](O)CC(=O)C(O)=O	JBU	(4r,5r)-4,5,6-tris(oxidanyl)-2-oxidanylidene-hexanoic acid
Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CC[C@@H](C4)C(F)F	JBV	(4s)-2-(2-{3-[(3s)-3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1h-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine
Cc1nc2c(cccc2n1c3sc(cc3)C(=O)NC4CC4)C#N	JBW	5-(4-cyano-2-methyl-1h-benzimidazol-1-yl)-n-cyclopropylthiophene-2-carboxamide
C[C@H](N1C(=NC(=C\c2ccc(O)cc2)/C1=O)CN)C(O)=O	JBY	(2s)-2-{(4z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}propanoic acid
COc1ccc2nc(sc2c1)C(O)=O	JBZ	6-methoxy-1,3-benzothiazole-2-carboxylic acid
CCCC[C@@H](CCO)[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C	JC1	(1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2s,3s)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CCN)C(O)=O	JC2	(2~{s})-4-azanyl-2-[[(2~{s})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid
CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=NC4=C(CCC4)C(=O)N3C	JC3	3-methyl-2-[[(3r,5r)-1-methyl-5-phenyl-piperidin-3-yl]amino]-6,7-dihydro-5h-cyclopenta[d]pyrimidin-4-one
OC[C@H]1O[C@@H](Oc2ccccc2c3cc(cc(c3)[N+]([O-])=O)C(O)=O)[C@H](O)[C@@H](O)[C@H]1O	JC4	2'-(beta-d-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid
COc1c(CN)cc(CN)cc1OCCCN2Cc3ccccc3C2	JC5	[3-(aminomethyl)-5-[3-(1,3-dihydroisoindol-2-yl)propoxy]-4-methoxy-phenyl]methanamine
C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O	JC6	steviolbioside
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2cccc(c2c3cccc(N[S](C)(=O)=O)c3)C(F)(F)F	JC7	n-[2'-{[2-(acetylamino)-2-deoxy-beta-d-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide
NC(=O)c1ccc(nc1)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4	JC8	6-[5-[(1~{r},2~{r},4~{s})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-3-carboxamide
CN[C@@]1(CCCCC1=O)c2ccccc2Cl	JC9	(2~{s})-2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3	JCA	n-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Cc1ccc(cc1)[S](=O)(=O)n2ccc3ccccc23	JCB	n-(p-toluenesulfonyl)-indole
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2ccccc2c3cc(cc(c3)[N+]([O-])=O)C(O)=O	JCD	2'-{[2-(acetylamino)-2-deoxy-beta-d-galactopyranosyl]oxy}-5-nitro[1,1'-biphenyl]-3-carboxylic acid
Nc1cc([nH]n1)c2ccc3ccn(Cc4ccccn4)c3c2	JCE	5-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{h}-pyrazol-3-amine
Cc1ccc2cc(cc(O)c2n1)C(N)=O	JCF	8-hydroxy-2-methylquinoline-6-carboxamide
C[C@@](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc2F)(C(=O)NO)[S](C)(=O)=O	JCG	(2r)-4-{4-[4-(benzyloxy)-2-fluorophenyl]-2-oxopyridin-1(2h)-yl}-n-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
COc1ccc(Cn2ccc3ccc(cc23)c4cc(N)[nH]n4)cc1	JCH	3-[1-[(4-methoxyphenyl)methyl]indol-6-yl]-1~{h}-pyrazol-5-amine
CN(Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccccc4[N+]([O-])=O)C#C	JCI	(3r,5r)-3-(2-{[ethynyl(methyl)amino]methyl}-1,3-thiazol-4-yl)-5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
Brc1cccc(c1)n2nccc2C3=NN(C=CC3=O)c4ccncc4	JCJ	3-[1-(3-bromophenyl)-1h-pyrazol-5-yl]-1-(pyridin-4-yl)pyridazin-4(1h)-one
Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCC5)cc4)c3c2)c1C#N	JCK	5-azanyl-3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{h}-pyrazole-4-carbonitrile
O[P](O)(=O)OCCCCC1=C(Cl)NC(=O)NC1=O	JCL	4-(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl) butyl phosphate
CCCN(c1scc(n1)c2nccc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)cc4	JCM	4-(4-azanylpyrimidin-2-yl)-n-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-n-propyl-1,3-thiazol-2-amine
CCN1C(=O)Cc2cc(N[S](=O)(=O)C3CCCCC3)ccc12	JCO	n-(1-ethyl-2-oxidanylidene-3h-indol-5-yl)cyclohexanesulfonamide
CNC(=O)c1ccncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4	JCP	6-cyclopropyl-n-[4-(methylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
COc1cccc(COC(=O)c2c[nH]nc2)c1	JCQ	(3-methoxyphenyl)methyl 1~{h}-pyrazole-4-carboxylate
CCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5ccccc5n4)nc12	JCR	8-(1~{h}-benzimidazol-2-ylmethyl)-3-ethyl-7-(phenylmethyl)purine-2,6-dione
O.[Ru]OC(=O)c1cc(N2CCN(CC2)C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)c5ccccc5n1.C6CCCC6	JCT	biotinylated ruthenium cyclopentadienide
CN1Cc2cccc3CCN(C1=N)c23	JCU	10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine
C[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO[P](O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@@H](COCC[C@H](C)CCC1)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O	JCV	[(2~{s},7~{r},11~{r},15~{s},19~{s},22~{s},26~{s},30~{r},34~{r},39~{s},43~{r},47~{r},51~{s},55~{s},58~{s},62~{s},66~{r},70~{r})-39-[[(2~{r},3~{r},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methyl [(2~{r},3~{s},5~{r},6~{r})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl] hydrogen phosphate
NC(=O)c1ccnc(c1)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4	JCW	2-[5-[(1~{r},2~{r},4~{s})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-4-carboxamide
C[C@@H]([C@H](N)C(O)=O)c1ccccc1	JCX	(2s,3r)-2-azanyl-3-phenyl-butanoic acid
CN(C)Cc1nn(C)c2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C	JCY	1-(5-{4-fluoro-2-[2-(1,3,5-trimethyl-1h-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1h-indazol-3-yl)-n,n-dimethylmethanamine
Nc1[nH]nc(c1)c2ccc3cc[nH]c3c2	JCZ	3-(1~{h}-indol-6-yl)-1~{h}-pyrazol-5-amine
CC(C)Oc1ccc(cc1)c2cncc(NC([P](O)(O)=O)[P](O)(O)=O)c2	JD1	[({5-[4-(propan-2-yloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)
Nc1[nH]nc(c2ccc3ccn(Cc4ccccn4)c3c2)c1C#N	JD2	5-azanyl-3-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{h}-pyrazole-4-carbonitrile
C[C@@H]([C@H](N)C(O)=O)c1c[nH]c2ccccc12	JD3	(2s,3r)-2-azanyl-3-(1h-indol-3-yl)butanoic acid
O[P](O)(=O)C(Nc1cncc(c1)c2ccc(OC3CC3)cc2)[P](O)(O)=O	JD5	[({5-[4-(cyclopropyloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)
Cc1nc2ccc(N)cc2nc1C	JD6	2,3-dimethylquinoxalin-6-amine
N#Cc1ccc(cc1)[C@@H]2CCCc3cncn23	JD7	4-[(5s)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile
CN1CCCC[C@@H]1Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N	JD8	5-azanyl-3-[1-[[(2~{r})-1-methylpiperidin-2-yl]methyl]indol-6-yl]-1~{h}-pyrazole-4-carbonitrile
COc1cc(O)c2C(=O)C(=C(C[C@@H](C)O)c3c4C(=C(OC)C(=O)c5c(O)cc(O)c(c1c23)c45)C[C@@H](C)O)OC	JD9	2,6,11-trimethoxy-4,7,9-tris(oxidanyl)-1,12-bis[(2r)-2-oxidanylpropyl]perylene-3,10-dione
CC(C)c1ccccc1c2ncc(C)c(NCc3ccc(cc3)n4ccnn4)n2	JDA	5-methyl-2-(2-propan-2-ylphenyl)-~{n}-[[4-(1,2,3-triazol-1-yl)phenyl]methyl]pyrimidin-4-amine
COc1ccc2ccc(CCC3=C(NC(=O)NC3=O)C(O)=O)cc2c1	JDB	5-[2-(7-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c2cccc(O)c2)NC(=O)[C@H]3Cc4ccc(O)cc4CN3	JDC	(3r)-7-hydroxy-n-{(2s)-1-[(3r,4r)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CNC(=O)CN(C1CCN(CC1)c2ccccn2)C(=O)Cc3ccc(cc3)n4cccn4	JDD	n-[2-(methylamino)-2-oxidanylidene-ethyl]-2-(4-pyrazol-1-ylphenyl)-n-(1-pyridin-2-ylpiperidin-4-yl)ethanamide
COc1cc(COC(=O)c2c[nH]nc2)cc(c1)c3cccnc3	JDE	(3-methoxy-5-pyridin-3-yl-phenyl)methyl 1~{h}-pyrazole-4-carboxylate
C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](O)(CC[C@@H]23)C4)C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O	JDF	steviol-19-o-glucoside
COc1cc2C(=NCC(=Nc2cc1OCCCN3CCCC3)C4CCCCC4)NC5CCN(CC5)C(C)C	JDG	2-cyclohexyl-7-methoxy-n-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3h-1,4-benzodiazepin-5-amine
CN1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2	JDH	5-azanyl-3-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{h}-pyrazole-4-carbonitrile
CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCO)cc1	JDJ	23-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol
Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2	JDK	3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{h}-pyrazol-5-amine
CN1Cc2cc(F)cc3CCN(C1=N)c23	JDL	6-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine
OCc1ccccc1CCC2=C(NC(=O)NC2=O)C(O)=O	JDM	5-{2-[2-(hydroxymethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OB(O)c1ccc2[nH]ccc2c1	JDN	1~{h}-indol-5-ylboronic acid
C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O	JDO	rebaudioside d
Cc1cc2c(cccc2C(N)=O)n1c3nc4CCOCc4c(NCc5ccccc5)n3	JDP	1-[4-(benzylamino)-7,8-dihydro-5h-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1h-indole-4-carboxamide
Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4)c3c2	JDQ	3-[1-(phenylmethyl)indol-6-yl]-1~{h}-pyrazol-5-amine
CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)[S](N)(=O)=O)n1	JDR	4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)benzenesulfonamide
O\N=C/c1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)ccc1O	JDS	6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{z})-hydroxyiminomethyl]pyridin-3-ol
CCC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	JDT	2'-deoxy-5-ethyluridine 5'-(dihydrogen phosphate)
Cc1oc(nc1CCN2C=CC=C(C(=O)Nc3cncnc3)C2=O)c4ccccc4	JDU	1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-2-oxo-n-(pyrimidin-5-yl)-1,2-dihydropyridine-3-carboxamide
CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5	JDV	(3s,3ar,5r,7as,8s)-hexahydro-4h-3,5-methanofuro[2,3-b]pyran-8-yl [(2s,3r)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
CC[n+]1c(Cc2ccc3ccccc3[n+]2CC)ccc4ccccc14	JDW	1-ethyl-2-[(1-ethylquinolin-2-yl)methyl]quinoline
COc1ccc(CNC(=O)c2ccccc2CN(C)Cc3cccc(OC)c3C(O)=O)cc1	JDX	2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]benzoic acid
CC(C)CN(C[C@@H](O)[C@H](Cc1cccc(F)c1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5	JDY	(3s,3ar,5r,7as,8s)-hexahydro-4h-3,5-methanofuro[2,3-b]pyran-8-yl [(2s,3r)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c[nH]c3cccc(Cl)c23	JE0	(5s)-5-[(1r)-1-(4-chloranyl-1h-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one
CC1(CN)CCN(CC1)C2=NC=C(Sc3cccnc3C(F)(F)F)C(=O)N2	JE1	2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-{[2-(trifluoromethyl)pyridin-3-yl]sulfanyl}pyrimidin-4(3h)-one
Cc1ccccc1CNC(=O)[C@H]2N(CSC2(C)C)C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4C	JE2	(4r)-3-{(2s,3s)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-n-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide
CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c[nH]c3cccc(F)c23	JE3	(5s)-5-[(1r)-1-(4-fluoranyl-1h-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one
CN1C(=O)c2c([nH]nc2c3cccc(Cl)c3Cl)N=C1N4CCC(C)(N)CC4	JE4	6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-methyl-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
Fc1cc(N[S](=O)(=O)c2ccc(cc2)C(=O)NCCOCCOCCOCCN=[N+]=N)c3OC(=CC(=O)c3c1)C(=O)NCC4CCCCC4	JE5	8-[[4-[2-[2-[2-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]sulfonylamino]-~{n}-(cyclohexylmethyl)-6-fluoranyl-4-oxidanylidene-chromene-2-carboxamide
Cc1cc(cc(NC(=O)Cc2ccccc2)n1)N3CC[C@@](C#N)(C4CC4)C3=O	JE6	~{n}-[4-[(3~{s})-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-6-methyl-pyridin-2-yl]-2-phenyl-ethanamide
Nc1[nH]c2nc(Sc3cccc(Cl)c3Cl)ccc2n1	JE7	5-[(2,3-dichlorophenyl)sulfanyl]-3h-imidazo[4,5-b]pyridin-2-amine
CN1CCC[C@@H](C1)Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N	JE8	5-azanyl-3-[1-[[(3~{s})-1-methylpiperidin-3-yl]methyl]indol-6-yl]-1~{h}-pyrazole-4-carbonitrile
CN(C)C(=O)Oc1ccn2c(cc(C(=O)Nc3cc(CO)cc(c3F)c4cnn(c4)C5CC5)c2c1)C(C)=O	JE9	3-acetyl-1-((3-(1-cyclopropyl-1h-pyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl)carbamoyl)indolizin-7-yl dimethylcarbamate
C[C@@H]1OCC2(CCN(CC2)C3=Nc4n[nH]c(c5ccnc(NC6CC6)c5Cl)c4C(=O)N3C)[C@@H]1N	JEA	6-[(3s,4s)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[3-chloro-2-(cyclopropylamino)pyridin-4-yl]-5-methyl-2,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4)c3c2)c1C#N	JEB	5-azanyl-3-[1-(pyridin-3-ylmethyl)indol-6-yl]-1~{h}-pyrazole-4-carbonitrile
OC(=O)CCCOc1ccccc1c2cc(n(n2)c3ccc(Br)cc3)c4ccccc4	JEC	4-[2-[1-(4-bromophenyl)-5-phenyl-pyrazol-3-yl]phenoxy]butanoic acid
Cc1ccc(cc1)c2cc(C(O)=O)c3c([nH]nc3c4ccc(Br)cc4)n2	JED	3-(4-bromophenyl)-6-(4-methylphenyl)-1h-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCOCC5)cc4)c3c2)c1C#N	JEE	5-azanyl-3-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]indol-6-yl]-1~{h}-pyrazole-4-carbonitrile
COCCOC(C)COC(C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COCC(C)N	JEF	o-(o-(2-aminopropyl)-o'-(2-methoxyethyl)polypropylene glycol 500)
N[C@@]1(C[C@H](C1)C(O)=O)C(O)=O	JEG	trans-1-aminocyclobutane-1,3-dicarboxylic acid
CC(C)N1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2	JEH	5-azanyl-3-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{h}-pyrazole-4-carbonitrile
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3C[C@@H](COCC[P](O)(O)=O)N(C3)C(=O)CC[P](O)(O)=O	JEI	(3-{(2s,4r)-4-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid
CN(C)Cc1ccc(cc1)C2=Cc3onc(c4ccccc4Cl)c3C(=O)N2C	JEJ	3-(2-chlorophenyl)-6-{4-[(dimethylamino)methyl]phenyl}-5-methyl[1,2]oxazolo[4,5-c]pyridin-4(5h)-one
Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2)c1C#N	JEK	5-azanyl-3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{h}-pyrazole-4-carbonitrile
C1Oc2ccc(Oc3cccc(CNc4cc5c([nH]c6ccccc56)cn4)c3)cc2O1	JEL	n-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9h-pyrido[3,4-b]indol-3-amine
COc1ccc(nn1)N2CCN(CC2)c3cccc(C)c3	JEN	3-methoxy-6-[4-(3-methylphenyl)-1-piperazinyl]pyridazine
C[C@]12CCC(/C[C@H]1C(=O)C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O)=N/OCCN	JEO	(3~{z},5~{r},8~{r},9~{s},10~{r},13~{s},14~{s})-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
Nc1[nH]nc(c2ccc3ccn(C[C@@H]4CCCN(C4)Cc5ccccc5)c3c2)c1C#N	JEQ	5-azanyl-3-[1-[[(3~{r})-1-(phenylmethyl)piperidin-3-yl]methyl]indol-6-yl]-1~{h}-pyrazole-4-carbonitrile
CCc1cc(cc(C)c1OC[C@@H](O)CO)c2noc(n2)c3cc(OC)nc(c3)C4CCCC4	JER	(2~{s})-3-[4-[5-(2-cyclopentyl-6-methoxy-pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methyl-phenoxy]propane-1,2-diol
COC(=O)COc1cccc(COC(=O)c2c[nH]nc2)c1	JET	[3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{h}-pyrazole-4-carboxylate
CC(C)Oc1ccc(cc1C#N)c2onc(n2)c3cccc4[C@H](CCc34)NCCO	JEU	5-[3-[(1~{s})-1-(2-hydroxyethylamino)-2,3-dihydro-1~{h}-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxy-benzenecarbonitrile
CCC(=O)NCC[C@@H]1CCc2ccc3OCCc3c12	JEV	n-{2-[(8s)-1,6,7,8-tetrahydro-2h-indeno[5,4-b]furan-8-yl]ethyl}propanamide
Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4C#N)c3c2	JEW	2-[[6-(5-azanyl-1~{h}-pyrazol-3-yl)indol-1-yl]methyl]benzenecarbonitrile
FC(F)(F)c1cccc(c1)c2noc(n2)c3sc(c(c3)c4ccccc4)C(F)(F)F	JEX	5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
COc1ccc2[nH]c(c(CCNC(C)=O)c2c1)c3ccccc3	JEY	n-[2-(5-methoxy-2-phenyl-1h-indol-3-yl)ethyl]acetamide
Cc1cccc(c1)c2ccc(OCCCCCN3CCN(C3=O)c4ccncc4)cc2	JF0	1-(5-((3'-methyl-[1,1'-biphenyl]-4-yl)oxy)pentyl)-3-(
C[C@H]1CCC[NH+]2CC[C@@H](C[C@]12C)C(C)=C	JF1	(1s,5s,8s,9ar)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2h-quinolizinium
C[C@@H]1CCC[NH+]2CC[C@H](C[C@@]12C)C(C)=C	JF2	(1r,5r,8r,9as)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2h-quinolizinium
C[C@@H]1CCC[C@]2(C)CC[C@@H](C[NH+]12)C(C)=C	JF4	(3r,5s,6r,9ar)-6,9a-dimethyl-3-(prop-1-en-2-yl)octahydro-2h-quinolizinium
O=C(OCc1ccccc1)c2c[nH]nc2	JF5	(phenylmethyl) 1~{h}-pyrazole-4-carboxylate
Nc1nonc1c2ccccc2	JF6	4-phenyl-1,2,5-oxadiazol-3-amine
Nc1[nH]nc(c2ccc3cc[nH]c3c2)c1C#N	JF8	5-azanyl-3-(1~{h}-indol-6-yl)-1~{h}-pyrazole-4-carbonitrile
O=C(N(C1CCCCC1)C2CCCCC2)c3cc(on3)C4CC4	JF9	n,n-dicyclohexyl-5-cyclopropyl-1,2-oxazole-3-carboxamide
Clc1ccc(CC2=CN(Cc3[nH]c4ccccc4n3)C(=O)N2)c(Cl)c1	JFA	1-[(1h-benzimidazol-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-1,3-dihydro-2h-imidazol-2-one
Nc1[nH]nc(c2ccc3ccn(Cc4ccncc4)c3c2)c1C#N	JFB	5-azanyl-3-[1-(pyridin-4-ylmethyl)indol-6-yl]-1~{h}-pyrazole-4-carbonitrile
CCOC(=O)c1cc2cc(ccc2n1CCN3CCOCC3)c4ccncc4	JFC	ethyl 1-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-indole-2-carboxylate
NC1=C(Br)C(=O)NC(=O)N1	JFD	6-amino-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione
COc1cccc(Cn2ccc3ccc(cc23)c4cc(N)[nH]n4)c1	JFE	3-[1-[(3-methoxyphenyl)methyl]indol-6-yl]-1~{h}-pyrazol-5-amine
NCC(CN)=C(SCC(NC(O)=O)C(O)=O)c1ccc(cc1)C(=O)NCCNC(=O)CCl	JFF	(2r)-3-[2-(aminomethyl)-3-azanyl-1-[4-[2-(2-chloranylethanoylamino)ethylcarbamoyl]phenyl]prop-1-enyl]sulfanyl-2-(carboxyamino)propanoic acid
Cc1ccc(C)c(n1)C(=O)Nc2ccc3cc(nn3c2)c4ccccc4	JFG	3,6-dimethyl-n-[(8r)-2-phenylpyrazolo[1,5-a]pyridin-6-yl]pyridine-2-carboxamide
Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccc(CN5CCCC5)cc4)c3c2	JFH	3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{h}-pyrazol-5-amine
O=C(NCCN1CCOCC1)c2ccc(Cc3ccncc3)cc2	JFI	~{n}-(2-morpholin-4-ylethyl)-4-(pyridin-4-ylmethyl)benzamide
CNCc1cccc(Cl)c1	JFJ	1-(3-chlorophenyl)-n-methylmethanamine
COc1ccc(OCCN2CC[C@H]3CCC[C@H](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)cc1OC	JFK	(1s,6r)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabicyclo[4.3.1]decan-2-one
CN1C=C(c2oc(cc2C1=O)c3[nH]c(nc3)C4CCC4)c5cc(ccc5Oc6c(C)cc(F)cc6C)C(C)(C)O	JFL	2-(2-cyclobutyl-1~{h}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
C[S](=O)(=O)NCCc1ccccc1	JFM	n-(2-phenylethyl)methanesulfonamide
COC[C@@H](C)N	JFN	(2r)-1-methoxypropan-2-amine
COc1ccc2nc(N)c3n(c2n1)c(nc3C)c4ccccc4Cl	JFO	(10r)-9-(2-chlorophenyl)-2-methoxy-7-methylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6-amine
CCC(=O)Nc1scc(C)n1	JFP	n-(4-methyl-1,3-thiazol-2-yl)propanamide
NCCCN[C@@H]1CC[C@@H](N)CC1	JFQ	trans-n-(3-aminopropyl)cyclohexane-1,4-diamine
CN1C=C(c2oc(cc2C1=O)c3[nH]c(nc3)C4CCCC4)c5cc(ccc5Oc6c(C)cc(F)cc6C)C(C)(C)O	JFR	2-(2-cyclopentyl-1~{h}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
OCc1ccc(cc1)n2cnc3ccccc23	JFS	[4-(1h-benzimidazol-1-yl)phenyl]methanol
Nc1n[nH]c(c2ccc3c(Cl)cn(Cc4cccnc4)c3c2)c1C#N	JFT	3-azanyl-5-[3-chloranyl-1-(pyridin-3-ylmethyl)indol-6-yl]-1~{h}-pyrazole-4-carbonitrile
CCN1C(=O)c2cc(nc3c(N[S](=O)(=O)c4ccc(F)cc4F)ccc1c23)N5CCN(C)CC5	JFU	~{n}-[2-ethyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2,4-bis(fluoranyl)benzenesulfonamide
COC(=O)c1ccccc1Oc2ccc(N)cc2	JFV	methyl 2-(4-aminophenoxy)benzoate
COc1c(C)cnc(CSc2[nH]c3c4scnc4ccc3n2)c1C	JFW	7-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-8h-imidazo[4,5-g][1,3]benzothiazole
Cc1n[nH]c2ccc(N[S](=O)(=O)CCCCF)cc12	JFX	4-fluoro-n-(3-methyl-1h-indazol-5-yl)butane-1-sulfonamide
CC[C@H](C)c1ccc(N[S](C)(=O)=O)cc1	JFY	n-{4-[(2s)-butan-2-yl]phenyl}methanesulfonamide
C[C@@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O	JFZ	4-nitrophenyl 6-deoxy-alpha-l-galactopyranoside
NCCCC[C@@H]1NC(=O)[C@H](CCNC(N)=N)NC(=O)Cc2cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c2	JG0	1-[(8r,15s,18s)-15-(4-azanylbutyl)-18-(2-carbamimidamidoethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
O=C(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3	JG1	7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one
OC(O)(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3	JG2	7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptane-1,1-diol
N[C@@H](Cc1ccccc1)[C@@H](O)CN2CCC[C@H]2C(O)=O	JG3	1-[(2s,3s)-3-amino-2-hydroxy-4-phenylbutyl]-l-proline
[nH]1ccnc1c2sccc2	JG4	2-(thiophen-2-yl)-1h-imidazole
CC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCC[S](=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1n[nH]nn1)C(O)=O)C(O)=O)C(O)=O	JG5	somapacitan
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3C[C@@H](CO)N(C3)C(=O)CC[P](O)(O)=O	JG6	{3-[(2s,4r)-4-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}phosphonic acid
CCN1CCN(CC1)c2ccc(c(Cl)c2)[S](=O)(=O)[C@@H]3C[C@H](N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)C=N	JG7	(2s,4r)-4-[2-chloranyl-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-n-[1-(iminomethyl)cyclopropyl]-1-[1-(trifluoromethyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
O=C1NC=Nc2c1oc3ccccc23	JG8	benzofuro[3,2-d]pyrimidin-4(3h)-one
Cn1cc(nc1CCc2ccc3nc(C)c(C)n3c2C)c4ccccc4	JG9	(4r)-2,3,5-trimethyl-6-[2-(1-methyl-4-phenyl-1h-imidazol-2-yl)ethyl]imidazo[1,2-a]pyridine
CCNC(=O)Nc1cc(C)on1	JGA	n-ethyl-n'-(5-methyl-1,2-oxazol-3-yl)urea
NC(=O)/C(=C/c1ccc(O)c(O)c1)C#N	JGB	(~{e})-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-prop-2-enamide
Cc1cc2N[C@H]3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C	JGC	flavin mononucleotide (semi-quinone intermediate)
CN(C)c1ccncc1	JGD	n,n-dimethylpyridin-4-amine
C[C@@H](C(O)=O)c1cccc(c1)C(=O)c2ccccc2	JGE	(r)-ketoprofen
CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C3=CN(C)C(=O)c4cc(oc34)c5[nH]c(nc5)C6CCC6	JGF	~{n}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(2-cyclobutyl-1~{h}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
O=C(NCc1ccc(cc1)C#N)N2CCOCC2	JGG	n-[(4-cyanophenyl)methyl]morpholine-4-carboxamide
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]23[O]45[W]678O[W]9%10O[W]1%11%12O[W]4%13(O6)O[W]%14%15(O%11)O[W]%16%17%18O[W]5(O7)(O%13)O[W]%19%20(O[W]%21(O9)(O8)O[W]%22(O%19)(O[W](O%14)(O%16)(O[Ce]%23%24%25(O%10)(O[W]%26%27O[W]%28%29(O[PH]%30%31[O]%32%33[W]%34%35(O%26)O[W]%36%37(O%27)O[W]%38%39%40O[W]%32%41(O%34)O[W]%33(O%28)(O%35)O[W]%42%43(O%29)O[W]%44(O%41)(O%38)O[W](O%42)(O[W](O%36)(O%39)(O%23)[O]%30%37%40)(O%24)[O]%31%43%44)O%25)(O%12)O%22)[O]2%15%17)[O]3%20%21)O%18	JGH	1:2 ce-substituted keggin
Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cccc(c3)C(=O)Nc4ccccc4	JGI	4-(azetidine-1-carbonyl)-1-methyl-n-[3-(phenylcarbamoyl)phenyl]-1h-pyrazole-5-carboxamide
COCC(=O)N[C@H](C)c1ccccc1	JGJ	2-methoxy-n-[(1r)-1-phenylethyl]acetamide
CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4c(C)onc4N)C(C)=O	JGK	~{n}-[3-(3-azanyl-5-methyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C3=CN(C)C(=O)c4cc(oc34)c5[nH]cnc5	JGL	~{n}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(1~{h}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NN	JGM	{n}-[(2~{s})-1-diazanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]ethanamide
CO[C@H]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[C@H](CO)C1	JGN	[(2~{s},4~{s})-1-[(5,7-dimethyl-1~{h}-indol-4-yl)methyl]-4-methoxy-piperidin-2-yl]methanol
N[C@H](CCC[C@H](N)C(O)=O)C(N)=O	JGO	meso-2,6-diaminopimelic acid nh2
O=C(N1CCCCCC1)c2ccc3OCOc3c2	JGP	(azepan-1-yl)(2h-1,3-benzodioxol-5-yl)methanone
CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@@H](C1)c4ccc(cc4)C(O)=O	JGQ	4-[(2~{s},4~{s})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{h}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CC[S](=O)(=O)Nc1ccc(Oc2c(C)cc(F)cc2C)c(c1)C3=CN(C)C(=O)c4cc(oc34)c5cc(C)c(OCCO)c(C)c5	JGR	~{n}-[4-(4-fluoranyl-2,6-dimethyl-phenoxy)-3-[2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
OC(=O)c1cccc(NC(=O)c2oncc2)c1	JGS	3-[(1,2-oxazole-5-carbonyl)amino]benzoic acid
Cc1cc(Br)c(NC2=NCCN2)c3ccccc13	JGT	~{n}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{h}-imidazol-2-amine
CN1C=C(c2oc(cc2C1=O)c3cc(C)c(OCCO)c(C)c3)c4cc(ccc4Oc5ccc(F)cc5F)C(C)(C)O	JGU	7-[2-[2,4-bis(fluoranyl)phenoxy]-5-(2-oxidanylpropan-2-yl)phenyl]-2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
O=C(N1CCOCC1)c2ccc3SNNc3c2	JGV	(2,3-dihydro-1,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone
CC1=Nc2ccccc2C(=O)[C@@H]1c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3	JGW	2-methyl-3-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-3~{h}-quinolin-4-one
CCOc1ccccc1OCCN[C@H](C)Cc2ccc(OC)c(c2)[S](N)(=O)=O	JGX	tamsulosin
Cn1ccc(n1)C(=O)NC[C@@H]2CCCO2	JGY	1-methyl-n-{[(2s)-oxolan-2-yl]methyl}-1h-pyrazole-3-carboxamide
Cc1cc(cc(C)c1Oc2ccnc(NC3CCN(CC3)c4ccc(cc4)[S](N)(=O)=O)n2)C#N	JGZ	4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
CCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@H]1COC(=N1)c2ccccc2O)C(=O)O[C@H](C)CC(=O)N[C@H]3CCCCN(O[Si](c4ccccc4)(c5ccccc5)C(C)(C)C)C3=O	JH0	6-(hydroxy-hexadecanoyl-amino)-2-{[(4s)-2-(2-hydroxy-phenyl)-4,5-dihydro-oxazole-4-carbonyl]-amino}-hexanoic acid 2-[(3s)-1-(tert-butyl-diphenyl-silanyloxy)-2-oxo-azepan-3-ylcarbamoyl]-(1s)-1-methyl-ethyl ester
CCn1cc(cn1)C(=O)NCc2ccc(F)cc2	JH1	1-ethyl-n-[(4-fluorophenyl)methyl]-1h-pyrazole-4-carboxamide
CC[C@]1(C)O[C@@H]1CC/C(C)=C/CC/C(C)=C/C(=O)OC	JH2	methyl (2e,6e)-9-[(2r,3s)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
COC(=O)\C=C(/C)CC\C=C(/C)CC[C@H]1OC1(C)C	JH3	methyl (2e,6e)-9-[(2r)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
CNc1ncccn1	JH4	n-methylpyrimidin-2-amine
C(N[n+]1cnn(Cc2ccccc2)c1)c3ccccc3	JH5	1-benzyl-4-(benzylamino)-1h-1,2,4-triazol-4-ium
Cc1cccc(Nc2ncc(c3cccnc3)c4cccnc24)n1	JH6	n-(6-methylpyridin-2-yl)-5-(pyridin-3-yl)-1,7-naphthyridin-8-amine
CN1NC(=O)C=C1Nc2ccccc2	JH7	1-methyl-5-(phenylamino)-1,2-dihydro-3h-pyrazol-3-one
CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccccc34	JH8	2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-~{n},~{n}-dimethyl-ethanamide
O[P](O)(=O)Oc1ccc(C[C@H](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3ccc(F)c(CC=C)c3)cc1	JH9	[4-[(2~{s})-3-[(4-fluoranyl-3-prop-2-enyl-phenyl)methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate
CC1CCN(CC1)c2ccc(N)cc2Cl	JHA	3-chloro-4-(4-methylpiperidin-1-yl)aniline
CC1=C(Nc2cc(Cl)ccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3	JHB	7-chloranyl-3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1~{h}-quinolin-4-one
CC[C@H](C)[C@H]1CN(CCCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4	JHC	[(2s)-2-[(2s)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl][5-methyl-2-(2h-1,2,3-triazol-2-yl)phenyl]methanone
COc1ccc(CN)cc1OC	JHD	1-(3,4-dimethoxyphenyl)methanamine
CC1=C(N(O)c2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3	JHE	3-methyl-1-oxidanyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]quinolin-4-one
COc1ccc(cc1F)N2[C@@H](CCCC2=O)c3nc4cc(ccc4n3[C@@H]5CCN(C5)[S](C)(=O)=O)c6c(C)onc6C	JHF	(6s)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3r)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoranyl-4-methoxy-phenyl)piperidin-2-one
NC(=O)c1ccc(cc1)[S](=O)(=O)N(CCCc2ccccc2)[C@H]3CNC[C@@H]3NCc4ccc(cc4)C(F)(F)F	JHG	4-{(3-phenylpropyl)[(3s,4s)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide
C[C@H]1[C@H](O)[C@@H]2C=C(C)[C@@H]3C[C@@H]4[C@H]([C@@H]3[C@H]2[C@@H]1O)[C@@H]5[C@@H]6O[C@@]4(C)CC[C@H](OC5=O)[C@H]6C	JHH	cyclostreptin
Cc1nc2n(nc(Cl)cc2N3CCCC3)c1C	JHI	(4r)-6-chloro-2,3-dimethyl-8-(pyrrolidin-1-yl)imidazo[1,2-b]pyridazine
COc1ccc(NC(=O)Nc2ccncc2)cc1	JHJ	n-(4-methoxyphenyl)-n'-pyridin-4-ylurea
CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccncc34	JHK	~{n},~{n}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]ethanamide
CO[C@@H]1CC[C@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]5CCCC(=O)N5c6ccc(F)c(F)c6	JHL	(6s)-1-[3,4-bis(fluoranyl)phenyl]-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one
O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO[S](O)(=O)=O)O1	JHM	2-deoxy-6-o-sulfo-alpha-d-glucopyranose
O=C1C=CC2=C3N1C[C@@H](CN4CCC(CC4)NCc5cc6CCCOc6cn5)N3C(=O)C=N2	JHN	(3~{r})-3-[[4-(3,4-dihydro-2~{h}-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione
CCc1nnc2ccc(N[C@H](CO)Cc3c[nH]c4ccccc34)nn12	JHO	(2s)-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1h-indol-3-yl)propan-1-ol
Cn1cc(Cl)c(n1)C(=O)NC2CCCC2	JHP	4-chloro-n-cyclopentyl-1-methyl-1h-pyrazole-3-carboxamide
O[P](O)(=O)Oc1ccc(C[C@H](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3ccc(F)cc3)cc1	JHR	[4-[(2~{s})-2-[2-(4-fluorophenyl)ethanoylamino]-3-[(4-fluorophenyl)methylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate
CC(=O)NCC1(CCOCC1)c2ccccc2	JHS	n-[(4-phenyloxan-4-yl)methyl]acetamide
CN(C)c1cccc(CNCc2ccc3ccc(N)nc3c2)c1	JHT	7-[[[3-(dimethylamino)phenyl]methylamino]methyl]quinolin-2-amine
CNc1nc(Cl)nc2n(Cc3ccc(CO)cc3)cnc12	JHU	[4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanol
Nc1cc(Cl)ccc1Nc2ccncc2	JHV	4-chloro-n~1~-(pyridin-4-yl)benzene-1,2-diamine
O=C1N(C=Nc2ccc3nc(sc3c12)c4cccnc4)C5CC5	JHW	8-cyclopropyl-2-pyridin-3-yl-[1,3]thiazolo[5,4-f]quinazolin-9-one
COc1ncc(nc1C(=O)N[C@@H]2CCN(C2)c3ccc(Cl)cn3)C4CC4	JHX	n-[(3r)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-methoxypyrazine-2-carboxamide
OC(=O)CCN1C(=O)Oc2cc(Cl)c(Cl)cc12	JHY	3-(5,6-dichloro-2-oxobenzo[d]oxazol-3(2h)-yl)propanoic acid
C[C@H]1O[C@@H](C[C@](C)(N)C1=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O	JHZ	(2r,4s,6r)-4-amino-4,6-dimethyl-5-oxotetrahydro-2h-pyran-2-yl [(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
CCc1cc(CNC(=O)[C@H](Cc2ccc(O[P](O)(O)=O)cc2)NC(=O)Cc3ccc(F)cc3)ccc1F	JI0	[4-[(2~{s})-3-[(3-ethyl-4-fluoranyl-phenyl)methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate
Nc1cccc(C[C@H]2CNC[C@H]2NCCCO)n1	JI1	3-({(3s,4s)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}amino)propan-1-ol
NCCN[C@@H]1CNC[C@@H]1Cc2cccc(N)n2	JI2	n-{(3s,4s)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine
Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc3ccc(Cl)cc3)c1	JI3	n-{(3s,4s)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-n'-(4-chlorobenzyl)ethane-1,2-diamine
Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc3cccc(F)c3)c1	JI4	n-{(3s,4s)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-n'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc3cccc(F)c3)c1	JI5	n-{(3r,4r)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-n'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
C[C@@H](O)[C@@H]1N=Cc2ccccc2O[Cu]OC1=O	JI6	(6~{s})-6-[(1~{r})-1-oxidanylethyl]-2,4-dioxa-7$l^{4}-aza-3$l^{3}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(13),7,9,11-tetraen-5-one
Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc3cccc(Cl)c3)c1	JI7	n-{(3r,4s)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-n'-(3-chlorobenzyl)ethane-1,2-diamine
CN1NCC(=C1C(=O)Nc2cc[n]3CC(=Nc3n2)c4ccccc4)C(=O)NCC5=NCCO5	JI8	~{n}4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-methyl-~{n}3-(2-phenyl-3~{h}-imidazo[1,2-a]pyrimidin-7-yl)-1,5-dihydropyrazole-3,4-dicarboxamide
Cc1cc(CNC(=O)[C@H](Cc2ccc(O[P](O)(O)=O)cc2)NC(=O)Cc3ccc(F)cc3)ccc1F	JI9	[4-[(2~{s})-3-[(4-fluoranyl-3-methyl-phenyl)methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate
CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O	JIA	(2~{r},3~{r},4~{r},5~{r})-2-[(1~{s},2~{s},3~{r},4~{s},6~{r})-3-[(2~{r},3~{r},4~{r},5~{s},6~{r})-6-(aminomethyl)-3-azany l-4,5-bis(oxidanyl)oxan-2-yl]oxy-4,6-bis(azanyl)-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CNc1nc(Cl)nc2n(Cc3ccc(cc3)C(O)=O)cnc12	JIB	4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoic acid
Cn1ncc(C(=O)NC2CC2)c1C(=O)Nc3ccn4cc(nc4c3)c5ccccc5	JIC	n~4~-cyclopropyl-1-methyl-n~5~-[(4r)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1h-pyrazole-4,5-dicarboxamide
CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nccc23	JIE	[(2r,3s,4r,5r)-5-(4-azanylimidazo[4,5-c]pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl n-[(2s)-2-azanyl-4-methyl-pentanoyl]sulfamate
Oc1cc(F)c(F)c(F)c1	JIF	3,4,5-tris(fluoranyl)phenol
COc1c(C)cnc(CSc2[nH]c3c(ccc4cccnc34)n2)c1C	JIG	2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1h-imidazo[4,5-h]quinoline
O[P](O)(=O)Oc1ccc(C[C@H](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3cccc(NC(=O)CCl)c3)cc1	JIH	[4-[(2~{s})-3-[[3-(2-chloranylethanoylamino)phenyl]methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate
CNc1nc(Cl)nc2n(Cc3cccc(OC)c3)cnc12	JII	2-chloranyl-9-[(3-methoxyphenyl)methyl]-~{n}-methyl-purin-6-amine
C1CCN(C1)c2ncnc3[nH]ccc23	JIJ	4-(pyrrolidin-1-yl)-7h-pyrrolo[2,3-d]pyrimidine
OC(=O)c1cnc2n(ncc2c1)C3CCCC3	JIK	1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CSCCNC[C@@H]4Cc5ccc(cc5CN4)[N+]([O-])=O)[C@@H](O)[C@H]3O	JIL	9-{5-s-[2-({[(3s)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}amino)ethyl]-5-thio-alpha-l-lyxofuranosyl}-9h-purin-6-amine
CC(=O)OC[C@H](O)CO	JIM	(2r)-2,3-dihydroxypropyl acetate
CN1C(=O)C(=Cc2cnc(Nc3ccc(F)c(C)c3)nc12)c4c(Cl)cccc4Cl	JIN	6-(2,6-dichlorophenyl)-2-[(4-fluoro-3-methylphenyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7(8h)-one
CN(Cc1nn2c(C)cnc(C)c2n1)c3nc(nn3C)c4ccccc4	JIP	n-{[(4r)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl}-n,1-dimethyl-3-phenyl-1h-1,2,4-triazol-5-amine
CNc1nc(Cl)nc2n(Cc3cccc(c3)C#N)cnc12	JIR	3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzenecarbonitrile
C1CCN(CC1)c2ncnc3n(Cc4cccc5ccccc45)nnc23	JIS	3-[(naphthalen-1-yl)methyl]-7-(piperidin-1-yl)-3h-[1,2,3]triazolo[4,5-d]pyrimidine
OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H]2N[C@H]12	JIT	beta-d-manno-configured cyclophellitol aziridine
Cn1nc(nc1CCc2nn3c(C)nc(C)c(Cl)c3n2)N4CCCC4	JIV	(4s)-8-chloro-5,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1h-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine
N[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO	JIW	beta-d-manno-configured cyclophellitol aziridine, reacted form
N[C@]1(CO[C@@H]2[C@H]([C@H]12)C(O)=O)C(O)=O	JIX	(1s,4r,5r,6s)-4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
COc1c(C)cnc(CSc2[nH]c3cc4CCNc4cc3n2)c1C	JIY	2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1,5,6,7-tetrahydroimidazo[4,5-f]indole
C[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)c3csc(n3)[C@H](CS)NC(=O)c4csc1n4	JIZ	(4~{s},11~{s},18~{s})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCCCCCO)C(=O)NCCC1CCCCC1	JJ1	n-[(1s)-1-{[(1s)-5-amino-1-[(2-cyclohexylethyl)carbamoyl]pentyl]carbamoyl}-2-hydroxyethyl]-10-hydroxydecanamide
CN(C)CCN1C=Cc2n(Cc3ccc(Cl)c(Cl)c3)ccc2C1=O	JJ2	1-[(3,4-dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one
COCc1cc(O)cc2[C@@H]3CCC[C@@H]3[C@@H](Oc12)c4ccc(O)cc4	JJ3	(3as,4r,9br)-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
Cc1sc(NC(=O)CCC2CCCC2)nc1	JJ4	3-cyclopentyl-n-(5-methyl-1,3-thiazol-2-yl)propanamide
Clc1ccc(Cn2ccc3C(=O)N=CCc23)cc1Cl	JJ5	1-[(3,4-dichlorophenyl)methyl]-7~{h}-pyrrolo[3,2-c]pyridin-4-one
OCc1ccn2nc(nc2c1)c3ccccc3	JJ6	[(4s)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol
COCCNC1CCN(CC1)C(C)=O	JJ7	1-{4-[(2-methoxyethyl)amino]piperidin-1-yl}ethan-1-one
Clc1ccc(Cn2ccnc2)cc1Cl	JJ8	1-[(3,4-dichlorophenyl)methyl]imidazole
CC(=O)NCCNC(=O)c1ccc(cc1)c2scc(C=O)n2	JJ9	n-(2-acetamidoethyl)-4-(4-methanoyl-1,3-thiazol-2-yl)benzamide
CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)N[S](=O)(=O)c4ccccc4	JJA	n-(phenylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide
CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)N[S](=O)(=O)Cc4ccccc4	JJB	n-(benzylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide
ClCC(=O)Nc1ccc(cc1)N([C@@H](C(=O)NCc2ccccc2)c3cccnc3)C(=O)c4occc4	JJC	n-[(1r)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-n-[4-(2-chloroacetamido)phenyl]furan-2-carboxamide
CC(=O)C1=C(C)N(C(=O)N(CC(O)=O)[C@@H]1c2ccc(cc2)C#N)c3cccc(c3)C(F)(F)F	JJD	2-[(4r)-4-(4-cyanophenyl)-5-ethanoyl-6-methyl-2-oxidanylidene-1-[3-(trifluoromethyl)phenyl]-4h-pyrimidin-3-yl]ethanoic acid
CCN1C(=NN(C1=O)c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)CO	JJE	~{n}-(2-chloranyl-6-fluoranyl-phenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-5-fluoranyl-2-[(2~{s})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-benzamide
Cc1nc2ccccc2nc1N3CCCC3	JJF	2-methyl-3-(pyrrolidin-1-yl)quinoxaline
C1CN(CCO1)CCSc2ccccc2	JJG	4-[2-(phenylsulfanyl)ethyl]morpholine
OC[C@H]1CN(C(=O)O1)c2ccc(OCC3(O)CCN(CC3)c4cc5N(C=C(C(O)=O)C(=O)c5cc4F)C6CC6)c(F)c2	JJH	cadazolid
C[C@@H]1NC(=O)c2csc(n2)[C@H](CSSc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)NC(=O)c4csc(n4)[C@H](C)NC(=O)c5csc1n5	JJI	(4s,11s,18s)-4-[[(2,4-dinitrophenyl)disulfanyl]methyl]-11,18-dimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
N[C@@H](CSC(=O)c1cccnc1)C(O)=O	JJJ	s-(pyridin-3-ylcarbonyl)-l-cysteine
N[C@@H](CS[C@H](O)c1cccnc1)C(O)=O	JJK	s-[(s)-hydroxy(pyridin-3-yl)methyl]-l-cysteine
COc1cncc(c1)[C@@H](O)SC[C@H](N)C(O)=O	JJL	s-[(s)-hydroxy(5-methoxypyridin-3-yl)methyl]-l-cysteine
Cn1ncc2c(Nc3cccc(C)c3)ncnc12	JJM	1-methyl-n-(3-methylphenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CN1CCC(C)(CC1)[C@]23NC(=O)c4ccccc4[C@H]2c5ccccc5N3	JJN	(6~{a}~{r},11~{b}~{s})-6~{a}-(1,4-dimethylpiperidin-4-yl)-7,11~{b}-dihydro-6~{h}-indolo[2,3-c]isoquinolin-5-one
ClCC(=O)Nc1cccc(c1)N([C@@H](C(=O)NCc2ccccc2)c3cccnc3)C(=O)c4occc4	JJO	n-[(1r)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-n-[3-(2-chloroacetamido)phenyl]furan-2-carboxamide
Cn1c2ccccc2c3C[C@@H]4C[C@@H]([C@H](O)CN4)c13	JJP	(2s,5s,6r)-7-methyl-2,3,4,5,6,7-hexahydro-1h-2,6-methanoazocino[5,4-b]indol-5-ol
CC1(C)C[C@@]2(C)c3ccccc3N[C@@]2(C)N1	JJQ	(3~{a}~{r},8~{b}~{s})-2,2,3~{a},8~{b}-tetramethyl-3,4-dihydro-1~{h}-pyrrolo[2,3-b]indole
Cc1scc(Nc2ncc(c3cccnc3)c4ccc(CO)nc24)n1	JJR	{8-[(2-methyl-1,3-thiazol-4-yl)amino]-5-(pyridin-3-yl)-1,7-naphthyridin-2-yl}methanol
CC(=O)C1=C(C)N(C(=O)N[C@@H]1c2ccc(nc2)C#N)c3cccc(c3)C(F)(F)F	JJS	5-[(6r)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile
OC(=O)N1CC(=N)CC[C@H]1C(=O)NC2CCNCC2	JJT	(2~{s})-5-azanylidene-2-(piperidin-4-ylcarbamoyl)piperidine-1-carboxylic acid
Cn1cc2c3cc(ccc3n(c4ccc(cc4)C(F)(F)F)c2n1)C(O)=O	JJU	2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CC1=C(C#N)[C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3[S](C)(=O)=O)C#N	JJV	(6s)-6-(4-cyano-2-methylsulfonyl-phenyl)-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile
CCOCCOc1ccc(cc1)c2cn(C[C@@H]3NC[C@@H](O)[C@H]3O)nn2	JJW	(2~{s},3~{s},4~{r})-2-[[4-[4-(2-ethoxyethoxy)phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol
CC(C)N1CCN(CC1)C(=O)CN2[C@H](c3ccc(cc3)C#N)C(=C(C)N(C2=O)c4cccc(c4)C(F)(F)F)C#N	JJX	(4r)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4h-pyrimidine-5-carbonitrile
O=C1CCCc2nc3CCCC(=O)c3cc12	JJY	3,4,6,7-tetrahydroacridine-1,8(2h,5h)-dione
Clc1cccc(NC(=O)CCC(=O)N\N=C\c2c3ccccc3cc4ccccc24)c1	JJZ	4-[2-(anthracen-9-ylmethylidene)hydrazino]-n-(3-chlorophenyl)-4-oxobutanamide
CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NCc2ccccc2)c3cccnc3)C(=O)CCO	JK0	n-[(1r)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-n-(4-tert-butylphenyl)-3-hydroxypropanamide
COc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4)cn3)cc(OC)c1OC	JK1	3-{4-[(phenylcarbamoyl)amino]-1h-pyrazol-1-yl}-n-(3,4,5-trimethoxyphenyl)benzamide
COc1cc(NC(=O)c2cccc(c2)n3ncc4cc(Nc5ccccc5F)ccc34)cc(OC)c1OC	JK2	3-{5-[(2-fluorophenyl)amino]-1h-indazol-1-yl}-n-(3,4,5-trimethoxyphenyl)benzamide
Clc1cccc(NC(=O)c2oc(Br)cc2)c1N3CCN(CC3)CC#C	JK3	5-bromo-n-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3cccc(F)c3F)c1	JK4	6-{[(3r,4r)-4-(2-{[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3cc(F)cc(Cl)c3)c1	JK5	6-{[(3r,4r)-4-(2-{[2-(3-chloro-5-fluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
O=C1C=CN(N=C1c2ccnn2c3cccc(c3)C#C)c4ccccc4	JK6	3-[1-(3-ethynylphenyl)-1h-pyrazol-5-yl]-1-phenylpyridazin-4(1h)-one
O[C@H]1[C@H](NC(=O)C2CCC2)[C@H]3O[C@@H]1c4ccccc34	JK7	n-[(1s,2s,3s,4r)-3-hydroxy-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-2-yl]cyclobutanecarboxamide
NC[C@H](Oc1noc2ccc(cc12)c3ccccc3Cl)c4ccccc4	JK8	(2~{r})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine
COc1ccc(cc1)c2ccncc2	JK9	4-(4-methoxyphenyl)pyridine
C[S](=O)(=O)N1C[C@H](O)[C@H]2C[C@@H]1CC[C@H]2O	JKA	(1s,4r,5s,6r)-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane-4,6-diol
[O-][N+](=O)c1ccc(C(=O)N2CCN(CC2)Cc3ccc(F)cc3)c(c1)[N+]([O-])=O	JKB	(2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
N[C@@H](CCCNC(=O)OCc1ccccc1)C(O)=O	JKC	(2s)-2-azanyl-5-(phenylmethoxycarbonylamino)pentanoic acid
Cn1nc(CCc2nn3c(CCc4nn(C)c(n4)N5CCCC5)nc(C)cc3n2)nc1N6CCCC6	JKD	(4r)-7-methyl-2,5-bis{2-[1-methyl-5-(pyrrolidin-1-yl)-1h-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine
OC(=O)c1ccccc1S	JKE	2-sulfanylbenzoic acid
CO[C@](c1ccc(Cl)cc1)(c2ccc3N(C)C(=O)C=C(c3c2)c4c(F)cccc4F)c5cncn5C	JKF	6-[(r)-(4-chlorophenyl)(methoxy)(1-methyl-1h-imidazol-5-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2(1h)-one
Oc1ccc(CNCc2sccc2)cc1	JKG	4-({[(thiophen-2-yl)methyl]amino}methyl)phenol
[NH3+][C@@H]1CN[C@@H](C1)C(O)=O	JKH	4-amino-proline
Brc1ccc(cc1)[S](=O)(=O)Nc2cccc(c2)c3ccccn3	JKI	4-bromanyl-~{n}-(3-pyridin-2-ylphenyl)benzenesulfonamide
COC[C@H]1N(C2CCC1(O)CC2)[S](C)(=O)=O	JKJ	(1r,3r,4s)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol
O[S](=O)(=O)CCNCc1cccc(Cl)c1	JKK	2-[(3-chlorobenzyl)amino]ethanesulfonic acid
C[C@@H](O)CC(=O)N([C@@H](C(=O)NC1CCCCC1)c2cccnc2)c3ccc(cc3)C(C)(C)C	JKL	(3r)-n-(4-tert-butylphenyl)-n-[(1r)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxybutanamide
OC[C@H]1O[C@@H]([C@H]2O[P](O)(=O)O[C@H]12)N3C=CC(=O)NC3=O	JKM	1-[(2s,3as,4s,6r,6ar)-2-hydroxy-6-(hydroxymethyl)-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4( 1h,3h)-dione
CC(C)(O)c1ccc(cc1)C2=Nc3c(F)cc(F)cc3C(=O)N2	JKN	6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{h}-quinazolin-4-one
Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3ccn4cc(nc4c3)c5ccccc5	JKO	1-methyl-4-(morpholine-4-carbonyl)-n-[(4r)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1h-pyrazole-5-carboxamide
OC(=O)c1cc(Cl)nc(Cl)c1	JKP	2,6-dichloropyridine-4-carboxylic acid
CCc1sc2ncnc(N[C@H](C)C(O)=O)c2c1c3ccc4[nH]ccc4c3	JKQ	(2~{r})-2-[[6-ethyl-5-(1~{h}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
OP(O)OCCCOc1cccc2c(OCCCO[P](O)(=O)OCCCOc3cccc4c(O)cccc34)cccc12	JKR	3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate
N#Cc1ccc(cn1)N2CCCC2	JKS	5-(pyrrolidin-1-yl)pyridine-2-carbonitrile
CC(C)(C)OC(=O)NCc1cn(nn1)[C@H]2C[C@H](N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCC[C@H]4[C@H](N)O	JKT	tert-butyl n-[[1-[(3s,5s)-5-[(2s)-2-[azanyl(oxidanyl)methyl]pyrrolidin-1-yl]carbonyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl]methyl]carbamate
NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=O)OCc4ccccc4)C(O)=O	JKU	(2s)-2-[[(2s)-2-[2-[(2-azanyl-4-oxidanylidene-3h-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
Nc1[nH]nc(c1)c2ccc(Cl)cc2	JKV	3-(4-chlorophenyl)-1h-pyrazol-5-amine
CN1CCC(CC1)CNC2=NC(=O)C(=[SH]2)Cc3csc(n3)c4ccc(OC(F)(F)F)cc4	JKW	2-[(1-methylpiperidin-4-yl)methylamino]-5-[[2-[4-(trifluoromethyloxy)phenyl]-1,3-thiazol-4-yl]methyl]-1,3-thiazol-4-one
Fc1cccc(n1)N2CCC(=O)CC2	JKX	1-(6-fluoropyridin-2-yl)piperidin-4-one
C[S](=O)(=O)NCc1ccc(Cl)cc1	JKY	n-[(4-chlorophenyl)methyl]methanesulfonamide
FC(F)(F)C1=CC(=O)NC2=C1CCC2	JKZ	4-(trifluoromethyl)-1,5,6,7-tetrahydro-2h-cyclopenta[b]pyridin-2-one
OCCCO[P](O)(=O)OCCCN1C(=O)c2ccc3C(=O)N(CCCO[P](O)(=O)OCCCN4C(=O)c5ccc6C(=O)N(CCCO[P](O)(O)=O)C(=O)c7ccc(C4=O)c5c67)C(=O)c8ccc(C1=O)c2c38	JL0	3-[13-methyl-5,7,12,14-tetrakis(oxidanylidene)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl 3-[5,7,12,14-tetrakis(oxidanylidene)-13-(3-oxidanylpropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propyl hydrogen phosphate
Cc1ccc(Sc2ncccc2C(O)=O)cc1	JL1	2-[(4-methylphenyl)sulfanyl]pyridine-3-carboxylic acid
COc1cc(Nc2ncc3ccn(c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC	JL2	3-[3-[2-[(3,4,5-trimethoxyphenyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile
CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC	JL3	[(2~{r})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-pentadecanoyloxy-propyl] pentadecanoate
Cc1scc(n1)c2sc(cc2)C(O)=O	JL4	5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid
CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1c4cc(N5CCN(C)CC5)c(O)c(Cl)c4C	JL5	(2~{r})-2-[5-[3-chloranyl-2-methyl-5-(4-methylpiperazin-1-yl)-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
O=C(N[C@@H]1CCN(C1)c2ccccn2)c3nc(ccc3Nc4cncnc4)C5CC5	JL6	6-cyclopropyl-n-[(3r)-1-(pyridin-2-yl)pyrrolidin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
OC(=O)c1csc(n1)c2ccc(cc2)C(F)(F)F	JL7	2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1c4ccc(O)c(Cl)c4C	JL8	(2~{r})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
O=C1NC(=NC2=C1CCCC2)N3CCN(CC3)Cc4ccncc4	JL9	2-(4-((pyridin-4-yl)methyl)piperazin-1-yl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
OC(=O)c1ccc(cc1)N2CCCCC2	JLA	4-(piperidin-1-yl)benzoic acid
CCc1sc2ncnc(O[C@H](C)C(O)=O)c2c1c3ccc4[nH]ccc4c3	JLB	(2~{r})-2-[6-ethyl-5-(1~{h}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
Cn1cc(NC(=O)c2cc(nc3ccnn23)c4ccccc4)cn1	JLC	~{n}-(1-methylpyrazol-4-yl)-5-phenyl-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CN1CC[C@H]([C@H](CO)C1)c2ccc(F)cc2	JLD	[(3s,4r)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol
CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4cccc5[nH]ccc45	JLE	(2~{r})-2-[[6-ethyl-5-(1~{h}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
OC(=O)c1csc(n1)c2sccc2	JLG	2-(thiophen-2-yl)-1,3-thiazole-4-carboxylic acid
CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C	JLH	(2~{r})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
Cn1ncc(C(O)=O)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4	JLI	1-methyl-5-{[(4r)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]carbamoyl}-1h-pyrazole-4-carboxylic acid
COc1ccnc(Nc2ccc(C#N)c(OCC=C(C)C)c2)n1	JLJ	4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile
CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4ccccc4C	JLK	(2~{r})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
O[S](=O)(=O)C[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)NC/C3=C/4C=CC(=N/4)\C=C5/N\C(=C(CNC(=O)[C@H](C[S](O)(=O)=O)NC(=O)CCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67)/C8=NC(=C\[C@@H]9N[C@H]3C=C9)/C=C8)C=C5	JLL	(2r)-2-[5-[(3as,4s,6ar)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[[(5z,10z,14z,19z)-15-[[[(2r)-2-[5-[(3as,4s,6ar)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-sulfo-propanoyl]amino]methyl]-1,4,21,23-tetrahydroporphyrin-5-yl]methylamino]-3-oxidanylidene-propane-1-sulfonic acid
Cc1c(oc2ccccc12)C(O)=O	JLM	3-methyl-1-benzofuran-2-carboxylic acid
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc(C(O)=O)c2NC=O	JLN	5-(formylamino)-1-(5-o-phosphono-beta-d-ribofuranosyl)-1h-imidazole-4-carboxylic acid
CC(=C/C=O)\C=C\c1cc2CCCN3CCCc(c1)c23	JLO	(2e,4e)-3-methyl-5-(2,3,6,7-tetrahydro-1h,5h-pyrido[3,2,1-ij]quinolin-9-yl)penta-2,4-dienal
Cc1ncc(CO)c(C=NCCCC[C@H](N)C(O)=O)c1O	JLP	(2s)-2-azanyl-6-[e-[5-(hydroxymethyl)-2-methyl-3-oxidanyl-pyridin-4-yl]methylideneamino]hexanoic acid
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC	JLQ	[(2~{r})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-tetradecanoyloxy-propyl] hexadecanoate
FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cccc5ccccc45	JLR	3-[1-(naphthalen-1-yl)-1h-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1h)-one
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC	JLS	(15z)-n-[(2s,3s,4r)-1-(alpha-d-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracos-15-enamide
O[C@@H]1[C@@H](O)[C@H](CC[P](O)(O)=O)O[C@H](C[P](O)(O)=O)[C@H]1O	JLT	3,7-anhydro-1,2,8-trideoxy-1,8-diphosphono-d-glycero-d-gulo-octitol
NC1=NC(=O)c2ncn([C@@H]3C[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4C3)n6cnc7c(N)ncnc67)c2N1	JLU	9-[(1~{s},6~{r},8~{r},9~{r},10~{r},15~{r},17~{r})-8-(6-aminopurin-9-yl)-9-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]-2-azanyl-3~{h}-purin-6-one
CNC(=S)NC1CCCCC1	JLV	n-cyclohexyl-n'-methylthiourea
CN(C)C(=O)c1c(C)ccc(NC2=N[S](=O)(=O)N=C2N[C@@H](c3oc(C)cc3)C(C)(C)C)c1O	JLW	3-[[4-[[(1~{r})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{n},~{n},6-trimethyl-2-oxidanyl-benzamide
FC(F)(F)c1nnc2ccc(NCCc3c[nH]c4ccccc34)nn12	JLX	n-[2-(1h-indol-3-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
COc1ccc(cc1)C2=NCCc3sccc23	JLY	4-(4-methoxyphenyl)-6,7-dihydrothieno[3,2-c]pyridine
Cc1ccc(cc1F)C(N)=N	JLZ	3-fluoro-4-methylbenzenecarboximidamide
CCCc1nc(C)c2n1c3nc(OC)ccc3nc2N[S](C)(=O)=O	JM0	n-[(10s)-2-methoxy-7-methyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6-yl]methanesulfonamide
Fc1cn2|[Ru]|3|4|5|6(|C7C|3C|4C|5C|67)(C#[O+])n8c9ccccc9c%10c8c2c(c1)c%11C(=O)NC(=O)c%10%11	JM1	fluorinated pyridocarbazole cyclopentadienyl ru(co) complex
CSCC(=N)NCCC[C@H](N)C(O)=O	JM2	n~5~-[2-(methylsulfanyl)ethanimidoyl]-l-ornithine
Oc1ccc(CN2CCOCC2)c3cccnc13	JM3	5-(morpholin-4-ylmethyl)quinolin-8-ol
CC(C)SCCC(=N)NCCC[C@H](N)C(O)=O	JM4	n~5~-{3-[(1-methylethyl)sulfanyl]propanimidoyl}-l-ornithine
CCCSCC(=N)NCCC[C@H](N)C(O)=O	JM5	n~5~-[2-(propylsulfanyl)ethanimidoyl]-l-ornithine
CSCCCC(=N)NCCC[C@H](N)C(O)=O	JM6	n~5~-[4-(methylsulfanyl)butanimidoyl]-l-ornithine
CCSCC(=N)NCCC[C@H](N)C(O)=O	JM7	n~5~-[2-(ethylsulfanyl)ethanimidoyl]-l-ornithine
CCSCCC(=N)NCCC[C@H](N)C(O)=O	JM8	n~5~-[(3-(ethylsulfanyl)propanimidoyl]-l-ornithine
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C	JM9	1,3-bis(13-methyltetradecanoyloxy)propan-2-yl pentadecanoate
OCCCCn1cnc2cc(Cl)c(Cl)cc12	JMA	4-(5,6-dichloro-1h-benzimidazol-1-yl)butan-1-ol
CCC[NH2+]Cc1ccc(c(Cl)c1)c2ccccc2	JMB	(3-chloranyl-4-phenyl-phenyl)methyl-propyl-azanium
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C[C@H](N)N(C)C2=O	JMC	[(2~{r},3~{r},4~{r},5~{r})-5-(4-azanyl-3-methyl-2-oxidanylidene-4~{h}-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
OCCc1ccc(cc1)C#N	JMD	4-(2-hydroxyethyl)benzonitrile
Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cc4nc(cn4cc3C#N)c5ccccc5	JME	4-(azetidine-1-carbonyl)-n-[(4r)-6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl]-1-methyl-1h-pyrazole-5-carboxamide
N=CN1CC[C@@H](C1)C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)NCCCC#C	JMF	(3s)-1-(iminomethyl)-n-[1-[4-(pent-4-ynylcarbamoyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide
OC(=O)c1sc(cc1)c2ccccc2	JMG	5-phenylthiophene-2-carboxylic acid
CN1C(=N)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O	JMH	3-methylcytidine-5'-monophosphate
CC(=O)NCCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	JMI	~{n}-[2-[4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethyl]ethanamide
CSc1sc(NC(=O)c2occc2)nn1	JMJ	n-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
C1CN(CCN1Cc2c[nH]c3ccccc23)c4sc5ccccc5n4	JMK	2-[4-(1~{h}-indol-3-ylmethyl)piperazin-1-yl]-1,3-benzothiazole
CC1(C)C(=O)NC(=O)c2c3[nH]c(Cc4ccccc4)nc3ccc12	JML	2-benzyl-6,6-dimethyl-1h-imidazo[4,5-h]isoquinoline-7,9(6h,8h)-dione
O=C(C1CC1)N2CCN(CC2)C(=O)c3occc3	JMM	[4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone
Cc1ccc(O[C@H]2CCN(CC#C)C[C@@H]2O)cc1C	JMN	(3~{s},4~{s})-4-(3,4-dimethylphenoxy)-1-prop-2-ynyl-piperidin-3-ol
CN[C@@H](C)C(=O)O[C@H](CCC#N)C(O)=O	JMO	(2r)-4-cyano-2-[(2~{s})-2-(methylamino)propanoyl]oxy-butanoic acid
CC(C)Oc1cccc(NC(=O)c2ccccc2C(O)=O)c1	JMP	2-{[3-(1-methylethoxy)phenyl]carbamoyl}benzoic acid
OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2c[nH]c3C(=O)NC=Nc23	JMQ	7-(((2r,3r,4s)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl)methyl)-3h-pyrrolo[3,2-d]pyrimidin-4(5h)-one
Clc1ccc(C[S](=O)(=O)N[C@H]2CCN(C2)C=N)c(Br)c1	JMR	1-(2-bromo-4-chlorophenyl)-n-{(3s)-1-[(e)-iminomethyl]pyrrolidin-3-yl}methanesulfonamide
Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl	JMS	2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid
Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccccc5n4)c2c1	JMT	3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{h}-indol-5-ol
Cn1cc(C(=O)N2CCOCC2)c(n1)C(=O)Nc3cc4nc(cn4cc3C#N)c5ccccc5	JMU	n-[(4r)-6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)-1h-pyrazole-3-carboxamide
OC(=O)COc1cccc(Cl)c1	JMV	(3-chlorophenoxy)acetic acid
Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccc(Cl)cc5n4)c2c1	JMW	3-[[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{h}-indol-5-ol
CN[C@@H](Cc1cn(Cc2ccc(Br)cc2)c3ccccc13)C(O)=O	JMX	(2s)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(methylamino)propanoic acid
CC(=O)N1C[C@@H](CO)[C@@H]2Oc3c(F)cccc3[C@H]12	JMY	1-[(3s,3as,8bs)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1h-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one
Nc1nccc(n1)c2ccc3c(N)n[nH]c3c2	JMZ	6-(2-aminopyrimidin-4-yl)-1h-indazol-3-amine
CC(C)=CCc1cc(cc(O)c1O)C2=COc3cc(O)cc(O)c3C2=O	JN0	3-[3-(3-methylbut-2-enyl)-4,5-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one
O=C1C[N@@]2C[C@H](N1)c3ccccc3[S]2(=O)=O	JN1	(6r)-5,6-dihydro-1h-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3h)-trione
OC[C@H]1O[C@@H](NC(=O)c2cccc(c2)c3ccc(F)cc3)[C@H](O)[C@@H](O)[C@@H]1O	JN2	3-(4-fluorophenyl)-~{n}-[(2~{r},3~{r},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	JN3	chenodeoxycholic acid
C=CNC(=O)N1CCc2c(C1)sc(NC(=O)Cc3ccccc3)c2C(=O)OC=C	JN4	ethenyl 6-(ethenylcarbamoyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
N#C[C@@H](c1sc2ccccc2n1)c3ccnc(NCCc4cccnc4)n3	JN5	(2s)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile
Cn1ncc(C(=O)NCCO)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4	JN6	n~4~-(2-hydroxyethyl)-1-methyl-n~5~-[(4r)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1h-pyrazole-4,5-dicarboxamide
C=COC(=O)N1CCc2c(C1)sc(NC(=O)Cc3sccc3)c2C(=O)OC4CCCC4	JN7	3-cyclopentyl 6-ethenyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5h)-dicarboxylate
CCNC(=O)N1CCc2c(C1)sc(NC(=O)Cc3sccc3)c2C(=O)OC4CCCC4	JN8	cyclopentyl 6-(ethylcarbamoyl)-2-[(thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc4cccc(CNC(=O)[C@@H](CC5CCCCC5)NC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c4	JN9	1-[(5r,8r,15s,18s)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(1h-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
O=[S](=O)(NCc1sccc1)c2ccccc2	JNA	n-[(thiophen-2-yl)methyl]benzenesulfonamide
OC[C@H]1O[C@@H](NC(=O)c2ccc(cc2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O	JNB	~{n}-[(2~{r},3~{r},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4-phenyl-benzamide
CNc1nc(Cl)nc2c(Cc3cccc(Cl)c3)[nH]nc12	JNC	5-chloranyl-3-[(3-chlorophenyl)methyl]-~{n}-methyl-2~{h}-pyrazolo[4,3-d]pyrimidin-7-amine
CCc1sc2N=CNC(=O)c2c1	JND	6-ethylthieno[2,3-d]pyrimidin-4(3h)-one
Cc1cccc(NCc2ccccc2)n1	JNE	6-methyl-~{n}-(phenylmethyl)pyridin-2-amine
CN(C1CCCCC1)c2nccc(n2)c3cnc4ccccn34	JNF	n-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-n-methylpyrimidin-2-amine
OC(=O)CSc1ccc(Cl)cc1	JNG	[(4-chlorophenyl)sulfanyl]acetic acid
NC[C@@H]1CCCN1C(=O)[C@@H](N)Cc2ccc(cc2)c3ccccc3	JNH	1-[2-(s)-amino-3-biphenyl-4-yl-propionyl]-pyrrolidine-2-(s)-carbonitrile
Nc1nccc(n1)N(Cc2ccccc2)c3ccccc3c4cccc(c4)c5cnc(nc5)N6CCNCC6	JNI	~{n}4-(phenylmethyl)-~{n}4-[2-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]phenyl]pyrimidine-2,4-diamine
CN(C)Cc1nccn1c2ccc(c(F)c2)c3ccc4c(nn(c5ccc6onc(N)c6c5)c4c3F)C(N)=O	JNJ	1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]-1h-imidazol-1-yl}-2-fluorophenyl)-7-fluoro-1h-indazole-3-carboxamide
CO[C@H]1CC[C@@H](CC1)C(=O)Nc2cc(ccn2)c3ccnc(Nc4ccc(F)cc4)c3	JNK	n-{2'-[(4-fluorophenyl)amino]-4,4'-bipyridin-2-yl}-4-methoxycyclohexanecarboxamide
COc1cccc(NC(=O)Nc2ccc3nc(C)c(C)nc3c2)c1	JNL	n-(2,3-dimethylquinoxalin-6-yl)-n'-(3-methoxyphenyl)urea
CCCc1ccc(O)c(C(C)=O)c1O	JNM	1-(2,6-dihydroxy-3-propylphenyl)ethan-1-one
ONC(=O)c1cc(CCNC(=O)c2ccc(Cl)c(Cl)c2)on1	JNN	5-[2-[(3,4-dichlorophenyl)carbonylamino]ethyl]-~{n}-oxidanyl-1,2-oxazole-3-carboxamide
CNC(=O)CN1CCC(CC1)Nc2nccc(n2)c3cnc4ccccn34	JNO	2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-n-methylacetamide
CC1(C)CC(=O)c2ccc(O)cc2O1	JNP	7-hydroxy-2,2-dimethyl-2,3-dihydro-4h-1-benzopyran-4-one
C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](SC2CN(C2)C3=NCCS3)[C@@H]1C)C(O)=O)C(O)=O	JNQ	(2s,3r,4s)-2-[(2s,3r)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid
NC(=N)NCCC[C@@H](NC(=O)c1ccccc1)C(O)=O	JNR	(2~{r})-2-benzamido-5-carbamimidamido-pentanoic acid
OC(=O)c1c2OCOc2ccc1\C=C/c3ccccc3	JNS	5-[(z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](O)[C@H]3O	JNT	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{s})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate
Cn1nc(nc1CCc2ccc3nc(c(C)n3n2)C(F)(F)F)N4CCCC4	JNU	(4r)-3-methyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1h-1,2,4-triazol-5-yl]ethyl}-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
CC(=O)Cc1ccc(Cl)c(Cl)c1	JNV	1-(3,4-dichlorophenyl)propan-2-one
OC(=O)c1ccccc1C(=O)N[C@H]2CCC(=O)NC2=O	JNW	2-[[(3~{s})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamoyl]benzoic acid
CO[C@](NC(=O)Cc1sccc1)([C@H]2SC[C@H](COC(N)=O)C(=N2)C(O)=O)C(O)=O	JNX	(2~{r},5~{s})-5-(aminocarbonyloxymethyl)-2-[(1~{s})-1-methoxy-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{h}-1,3-thiazine-4-carboxylic acid
CC1=CC(=C(C#N)C(=O)N1)C(F)(F)F	JNY	6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
Nc1n[nH]c2ccccc12	JNZ	1h-indazol-3-amine
Clc1cccc(CN2CNc3c(NC4CC4)nc(Cl)nc23)c1	JO0	2-chloranyl-9-[(3-chlorophenyl)methyl]-~{n}-cyclopropyl-7,8-dihydropurin-6-amine
Cn1nccc1C(=O)NCc2sccc2	JO1	1-methyl-n-[(thiophen-2-yl)methyl]-1h-pyrazole-5-carboxamide
OC(=O)c1ccc(cc1C(=O)N[C@H]2CC(=O)NC2=O)[N+]([O-])=O	JO2	2-[[(3~{s})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-4-nitro-benzoic acid
C[C@H](CC(O)=O)C(O)=O	JO3	(2r)-2-methylbutanedioic acid
OC(=O)c1ccc(Oc2ccccc2)cc1	JO4	4-phenoxybenzoic acid
Nc1cccc2C(=O)N([C@H]3CC(=O)NC3=O)C(=O)c12	JO5	4-azanyl-2-[(3~{s})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]isoindole-1,3-dione
Cc1n2nc(CCc3sc4ccc(Cl)cc4n3)nc2c(Cl)cc1Cl	JO6	(4s)-6,8-dichloro-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyridine
CO[C@H]1CN([C@@H]2CC[C@@H](O)[C@H]1C2)[S](C)(=O)=O	JO7	(1r,4r,5r,6r)-4-methoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonan-6-ol
Nc1cccc(C(O)=O)c1C(=O)N[C@H]2CC(=O)NC2=O	JO8	3-azanyl-2-[[(3~{s})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]benzoic acid
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC=O)C(=O)N2CCCCCC2	JO9	(2~{r},4~{s})-2-[(1~{r})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CO[C@@H]1CC[C@@H]2C[C@H]1[C@H](CN2[S](C)(=O)=O)OC	JOA	(1r,4r,5r,6r)-4,6-dimethoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane
Nc1ccc2C(=O)N([C@H]3CC(=O)NC3=O)C(=O)c2c1	JOB	5-azanyl-2-[(3~{s})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]isoindole-1,3-dione
COC(OC)[C@]12O[C@@H]3[C@H](O1)[C@@](O[C@H]4C[C@@H](O)[C@](O)([C@H](C)O4)C(C)=O)(Oc5c3c(C)cc6c(OC)c7[C@H](C[C@H](O)C(=O)c7c(O)c56)O[C@H]8C[C@@](C)(O)[C@H](OC(C)=O)[C@H](C)O8)[C@]2(C)O	JOC	trioxacarcin a, bound form
OC12CCC(CC1)N3[C@H]2COC3=O	JOD	(5s,8r,8as)-8-hydroxyhexahydro-3h-5,8-ethano[1,3]oxazolo[3,4-a]pyridin-3-one
OC(=O)c1c(cccc1[N+]([O-])=O)C(=O)N[C@H]2CC(=O)NC2=O	JOE	2-[[(3~{s})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-6-nitro-benzoic acid
CN1Cc2c([nH]c3c(Cl)ccc(O)c23)C1=O	JOF	5-chloro-8-hydroxy-2-methyl-1,4-dihydropyrrolo[3,4-b]indol-3(2h)-one
O[C@H]1CC[C@@H]2C[C@H]1[C@@H](O)CN2C(=O)Nc3ccccc3	JOG	(1r,4r,5r,6s)-4,6-dihydroxy-n-phenyl-2-azabicyclo[3.3.1]nonane-2-carboxamide
[O-][N+](=O)c1cccc2C(=O)N([C@H]3CC(=O)NC3=O)C(=O)c12	JOH	2-[(3~{s})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-4-nitro-isoindole-1,3-dione
C[C@@H](O)[C@H]([C@H]1C[C@H](S[C@H]2CCN(C2)C(C)=N)C(=N1)C(O)=O)C(O)=O	JOI	(2r,4s)-2-[(2s,3r)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3s)-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid
NC(=S)Cn1cnc(Cl)c1Cl	JOJ	2-(4,5-dichloro-1h-imidazol-1-yl)ethanethioamide
O=C(CCc1ccccc1)N[C@H]2CC(=O)NC2=O	JOK	~{n}-[(3~{s})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-phenyl-propanamide
Cc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)CNC(=O)CCl	JOL	2-chloranyl-~{n}-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamide
FC(F)(F)c1ccc(NC2=NNC(=S)S2)cc1	JOM	5-{[4-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazole-2(3h)-thione
O=C1C[C@H](NC(=O)OC[C@@H]2CCCN2)C(=O)N1	JON	[(2~{s})-pyrrolidin-2-yl]methyl ~{n}-[(3~{s})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate
C[S](=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cc(F)ccc4F	JOO	3-[1-(2,5-difluorophenyl)-1h-pyrazol-5-yl]-1-[3-(methanesulfonyl)phenyl]pyridazin-4(1h)-one
C[C@@H](O)CNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2	JOP	n-[(1r,2s,4s)-bicyclo[2.2.1]heptan-2-yl]-n'-[(2r)-2-hydroxypropyl]thiourea
NCc1ccc(COC(=O)N[C@H]2CC(=O)NC2=O)cc1	JOQ	[4-(aminomethyl)phenyl]methyl ~{n}-[(3~{s})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate
C[S](=O)(=O)Nc1ccc(F)cc1C(O)=O	JOR	5-fluoranyl-2-(methylsulfonylamino)benzoic acid
CO[C@H]1[C@@H](CC(=O)O[C@H](C)\C=C/C=C/C[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)OC(C)=O	JOS	(2s,3s,4r,6s)-6-{[(2r,3s,4r,5r,6s)-6-{[(4r,5s,6s,7r,9r,10s,12e,14z,16r)-4-(acetyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-12,14-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyltetrahydro-2h-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetrahydro-2h-pyran-3-yl 3-methylbutanoate
O=C1C[C@H](NC(=O)Cc2ccccc2)C(=O)N1	JOT	~{n}-[(3~{s})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-2-phenyl-ethanamide
CO[C@](NC(=O)CSCC#N)([C@H]1SC[C@H](CSc2nnnn2C)C(=N1)C(O)=O)C(O)=O	JOU	(2r,5r)-2-[(1s)-1-[2-(cyanomethylsulfanyl)ethanoylamino]-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
CC(C)(CO)NC(=O)c1cccc(Cl)c1	JOV	3-chloro-n-(1-hydroxy-2-methylpropan-2-yl)benzamide
OC(=O)CCC(=O)NCc1ccc(COC(=O)N[C@H]2CC(=O)NC2=O)cc1	JOW	4-[[4-[[(3~{s})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]methylamino]-4-oxidanylidene-butanoic acid
ClC1=CC(=O)C=C(Cl)C1=O	JOX	2,6-bis(chloranyl)cyclohexa-2,5-diene-1,4-dione
N#Cc1ccc(Cn2cccn2)cc1	JOY	4-[(1h-pyrazol-1-yl)methyl]benzonitrile
O=C1NCCc2ccccc12	JOZ	3,4-dihydroisoquinolin-1(2h)-one
COc1ccc(CN(CC2=Nc3ccccc3C(=O)N2)C(=O)Nc4ccccc4)cc1	JP0	n-[(4-methoxyphenyl)methyl]-n-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-n'-phenylurea
Oc1cc(Cl)ccc1Oc2ccc(NC(=O)N3CCOCC3)cc2Cl	JP1	n-[3-chloro-4-(4-chloro-2-hydroxyphenoxy)phenyl]morpholine-4-carboxamide
NC1=NC(=O)c2ncc(nc2N1)C(O)=O	JP2	2-amino-4-oxo-1,4-dihydropteridine-7-carboxylic acid
NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCc3occc3	JP3	2-amino-n-(furan-2-ylmethyl)-4-oxo-3,4-dihydropteridine-7-carboxamide
OCc1ccccc1N2CCOCC2	JP4	[2-(morpholin-4-yl)phenyl]methanol
O=C1C[C@H](NC(=O)OCc2ccccc2)C(=O)N1	JP5	(phenylmethyl) ~{n}-[(3~{s})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate
CCCC1=Nc2nc(NCc3ccc(Cl)cc3)nn2C(=O)C1	JP6	2-[(4-chlorophenyl)methylamino]-5-propyl-6~{h}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
COc1ccc2[C@H]3[C@H](COc2c1)CN4N3CCC4=O	JP7	(6ar,12ar)-3-methoxy-6a,10,11,12a-tetrahydro-6h,7h,9h-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one
O=C1CC[C@H](NC(=O)OC[C@H]2CCCN2)C(=O)N1	JP8	[(2~{r})-pyrrolidin-2-yl]methyl ~{n}-[(3~{s})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamate
O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)C(=O)CO[P](O)(O)=O	JP9	(3~{s},4~{s})-2,3,4-tris(oxidanyl)-5-oxidanylidene-6-phosphonooxy-hexane-1-sulfonic acid
Cc1ccccc1c2ccc(Oc3ccc(Cl)cc3Cl)c(O)c2	JPA	4-(2,4-dichlorophenoxy)-2'-methylbiphenyl-3-ol
Clc1cc(Cl)c(C(=O)N[C@H]2CC(=O)NC2=O)c(Cl)c1	JPB	~{n}-[(3~{s})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-2,4,6-tris(chloranyl)benzamide
CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c2cc(sc2C(O)=O)c3ccccc3	JPC	3-[(2,4-dichlorobenzoyl)(isopropyl)amino]-5-phenylthiophene-2-carboxylic acid
CC[C@H](O)[C@@H]1N(C2CCC1(O)CC2)C(=O)OC	JPD	methyl (1s,3s,4r)-4-hydroxy-3-[(1s)-1-hydroxypropyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
N[C@@H](CO)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(nc23)c4cccnc4	JPE	[(2~{r},3~{s},4~{r},5~{r})-5-(6-azanyl-2-pyridin-3-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{n}-[(2~{s})-2-azanyl-3-oxidanyl-propanoyl]sulfamate
Cc1cccc(Sc2nc(nc3[nH]cnc23)N4CCN(CC4)c5ccccn5)c1	JPF	6-[(3-methylphenyl)sulfanyl]-2-[4-(pyridin-2-yl)piperazin-1-yl]-9h-purine
CC(=O)c1ccccc1Oc2ccccc2	JPG	1-(2-phenoxyphenyl)ethan-1-one
CC1=CC(=O)N=C(CCn2cc(nn2)c3ccc4OCCOc4c3)N1	JPH	2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl]-6-methyl-1~{h}-pyrimidin-4-one
C[C@@H](CCCC[C@@H](C)CCC[C@H](C)CC[C@@H]1[C@@H](C)[C@@H](O)C[C@H](O)C1(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O	JPI	(3~{s},5~{r},6~{r})-5-[(3~{s},7~{r},12~{s},16~{s},20~{s})-3,7,12,16,20,24-hexamethyl-24-oxidanyl-pentacosyl]-4,4,6-trimethyl-cyclohexane-1,3-diol
Oc1cc(CCc2ccccc2)ccc1Oc3ccc(Cl)cc3Cl	JPJ	2-(2,4-dichlorophenoxy)-5-(2-phenylethyl)phenol
Cc1cccc(CC(=O)NCc2cc(O)n3nc(cc3n2)C4CCOCC4)c1	JPK	2-(3-methylphenyl)-~{n}-[[2-(oxan-4-yl)-7-oxidanyl-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]ethanamide
Oc1cc(CC2CCCCC2)ccc1Oc3ccc(Cl)cc3Cl	JPL	5-(cyclohexylmethyl)-2-(2,4-dichlorophenoxy)phenol
Oc1cc(Cc2ccccc2)ccc1Oc3ccc(Cl)cc3Cl	JPM	5-benzyl-2-(2,4-dichlorophenoxy)phenol
Oc1cc(CCCc2ccccc2)ccc1Oc3ccc(Cl)cc3Cl	JPN	2-(2,4-dichlorophenoxy)-5-(3-phenylpropyl)phenol
NCC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(Cl)nc23	JPO	[(2r,3s,4r,5r)-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl n-(2-azanylethanoyl)sulfamate
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)c3ccccc3)C(=O)C1=O	JPP	piperacillin (open form)
CC(C)=CC(=O)N[C@H]1CC(=O)NC1=O	JPQ	~{n}-[(3~{s})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-methyl-but-2-enamide
CN(C)Cc1oc(CSCCNC(=O)Nc2ccc(C)c(Cl)c2)cc1	JPR	1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea
O[C@@H]1C[C@](O)(C(O)=O)c2cc(CCC3CC3)sc2[C@H]1O	JPS	(4r,6r,7s)-2-(2-cyclopropylethyl)-4,6,7-trihydroxy-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
OCC1=CC(=O)C(=C(Cc2cscc2)O1)O	JPT	6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one
CC[C@H]1C(=NN=C(c2ccc(OC)c(OC)c2)c3cc(OC)c(OC)cc13)C	JPU	(5r)-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5h-2,3-benzodiazepine
O[C@H]1CN[C@@H]2C[C@H]1c3[nH]c4ccccc4c3C2	JPV	(2r,5r,6s)-2,3,4,5,6,7-hexahydro-1h-2,6-methanoazocino[5,4-b]indol-5-ol
N[C@H]1CC[C@@H](CC1)COC(=O)N[C@H]2CCC(=O)NC2=O	JPW	(4-azanylcyclohexyl)methyl ~{n}-[(3~{s})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamate
CCCCCCCCCCCCCCCNC(=O)[C@H](CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(=O)CC)O[P](O)(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCC	JPX	[(2~{s})-3-[[(2~{s})-3-[(2~{s},3~{s},4~{s},5~{s},6~{s})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-(propanoylamino)oxan-2-yl]oxy-1-oxidanylidene-1-(pentadecylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-2-octanoyloxy-propyl] decanoate
CC(=O)NCc1ccc2ccc3cccc4ccc1c2c34	JPY	n-(pyren-1-ylmethyl)acetamide
O=C1N=CNc2ccccc12	JPZ	quinazolin-4(1h)-one
COC(=O)CN1[C@H](CC(C)C)C=C[C@H]2CCN[C@@H]2C1=O	JQ0	methyl 2-[(3~{a}~{r},6~{r},8~{a}~{s})-6-(2-methylpropyl)-8-oxidanylidene-1,2,3,3~{a},6,8~{a}-hexahydropyrrolo[2,3-c]azepin-7-yl]ethanoate
Cc1sc2c(c1C)C(=N[C@@H](CC(=O)OC(C)(C)C)c3[nH]nc(C)[n+]23)c4ccc(Cl)cc4	JQ1	(6s)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium
CCC1=C(C)C2=CC3=NC(=C\c4[nH]c(\C=C5/NC(=O)C(=C5CC)C)c(C)c4CCC(O)=O)/C(=C3CCN2C1=O)CCC(O)=O	JQ2	3-[2-[(~{z})-[12-ethyl-6-(3-hydroxy-3-oxopropyl)-13-methyl-11-oxidanylidene-4,10-diazatricyclo[8.3.0.0^{3,7}]trideca-1,3,6,12-tetraen-5-ylidene]methyl]-5-[(~{z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{h}-pyrrol-3-yl]propanoic acid
Nc1ncc(OCC2CCCC2)cn1	JQ3	5-(cyclopentylmethoxy)pyrimidin-2-amine
CC[C@H](O)[C@@H]1N(C2CCC1(O)CC2)[S](C)(=O)=O	JQ4	(1s,3s,4r)-3-[(1s)-1-hydroxypropyl]-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol
CCO[P](O)(=O)C(=O)CCC(O)=O	JQ5	4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanylidene-butanoic acid
CCCCCCCCCCCCCCCCCC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1OC[C@H](O[P](O)(=O)OC[C@H](COC(C)=O)OC(C)=O)C(=O)NCCCCC	JQ6	[(2~{s})-2-acetyloxy-3-[[(2~{s})-3-[(2~{r},3~{s},4~{s},5~{s},6~{s})-6-(hydroxymethyl)-3-(octadecanoylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-oxidanylidene-1-(pentylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propyl] ethanoate
NC(=O)CN1C[C@H](O)c2ccccc2[S]1(=O)=O	JQ7	2-[(4r)-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1h)-yl]acetamide
OC(=O)C#Cc1ccccc1	JQ8	phenylpropiolic acid
CCN1C(=O)N(CC)c2nc(/C=C/c3ccc(OC)c(OC)c3)n(C)c2C1=O	JQ9	8-[(~{e})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione
O=C1O[C@H]2CN[C@@H]3CC[C@H]([C@H]2C3)N1Cc4ccccc4	JQA	(4r,4ar,6r,8ar)-1-benzyloctahydro-2h-6,4-(epiminomethano)-3,1-benzoxazin-2-one
Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4O)c3c2)c1C#N	JQB	5-azanyl-3-[1-[(2-oxidanylpyridin-3-yl)methyl]indol-6-yl]-1~{h}-pyrazole-4-carbonitrile
Cn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4cc(C)cc(C)c4	JQC	4-chloro-n-[2-(3,5-dimethylphenyl)-1h-benzimidazol-5-yl]-1-methyl-1h-pyrazole-5-carboxamide
COc1ccc2[C@H]3[C@@H](COc2c1)CN4N3CCC4=O	JQD	(6as,12ar)-3-methoxy-6a,10,11,12a-tetrahydro-6h,7h,9h-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one
OC(=O)Cc1c(Cl)sc2ccc(Cl)cc12	JQE	2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid
CC(C)CC(=O)Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2	JQF	3-methyl-n-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl)butanamide
CC(C)[C@H](NC=O)C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)=O	JQG	(2~{r})-~{n}-[3-[2-[[(2~{s})-2-formamido-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-butanamide
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C@@]34[N@@]5[C@@H](CC(C)(C)c(c1C)c25)C=C4c6ccccc6	JQH	prfmn cofactor and phenylpropiolic acid adduct
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1cccc(CCC(=O)C(C)NC(N)=N)c1)B(O)O	JQI	[(1r)-1-[[(2s)-6-azanyl-2-[[(2s)-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[V]O[V]1O[V](O[V]2O[V]O2)O[V]3O[V]4O[V]5O[V]6O[V](O[V])O[V]7(O[V]8O[V]O[V](O6)O[V]9O[V](O9)O[V](O8)O[V](O1)(O3)O[V](O4)O7)O5	JQJ	polyoxidovanadate complex
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N4[C@H](CCc5ccccc5)CC(C)(C)c(c1C)c24)C(=O)NC(=N3)O	JQK	[(2~{r},3~{s},4~{s})-2,3,4-tris(oxidanyl)-5-[(16~{r})-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-16-(2-phenylethyl)-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]pentyl] dihydrogen phosphate
C[C@@H]1CCCN1C(=O)c2cnn(C)c2C(=O)Nc3ccn4cc(nc4c3)c5ccccc5	JQL	1-methyl-4-[(2r)-2-methylpyrrolidine-1-carbonyl]-n-[(4r)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1h-pyrazole-5-carboxamide
Cc1ccc(SCC(=O)c2ccc3NC(=O)Cc3c2)cc1	JQN	5-[2-(4-methylphenyl)sulfanylethanoyl]-1,3-dihydroindol-2-one
CC(C)C[C@@H](CO)NC(=O)[C@@H](N[S](=O)(=O)c1ccc(F)cc1)C(C)C	JQO	(2s)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-n-[(2s)-4-methyl-1-oxidanyl-pentan-2-yl]butanamide
Cc1cc(C)cc(Nc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)c1	JQP	n-(3,5-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1h-imidazol-5-yl]pyrimidin-2-amine
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N4[C@@H](CC(C)(C)c(c1C)c24)[C@@H](F)Cc5ccccc5)C(=O)NC(=N3)O	JQQ	[(2~{r},3~{s},4~{s})-5-[(16~{s})-16-[(1~{s})-1-fluoranyl-2-phenyl-ethyl]-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
Cc1ccc(cn1)C(=O)Nc2sc(C(=O)C3CCOCC3)c(n2)c4occc4	JQR	~{n}-[4-(furan-2-yl)-5-(oxan-4-ylcarbonyl)-1,3-thiazol-2-yl]-6-methyl-pyridine-3-carboxamide
NC=Nc1n(cnc1C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	JQS	5-[(z)-(aminomethylidene)amino]-1-(5-o-phosphono-beta-d-ribofuranosyl)-1h-imidazole-4-carboxylic acid
Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN4C[C@H](O)C[C@H]4C(O)=O)cc2Cl)cccc1c5ccc6OCCOc6c5	JQT	(2~{s},4~{r})-1-[[5-chloranyl-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxylic acid
Cc1nn(c2sc(NC(=O)c3ccccc3)cc12)c4ccccn4	JQU	n-[3-methyl-1-(pyridin-2-yl)-1h-thieno[2,3-c]pyrazol-5-yl]benzamide
COC[C@@H](OC)C(=O)O[C@H](CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](S)CC(=O)[C@H](C)[C@H](OC)c2coc(n2)c3coc(n3)c4coc(\C=C\C[C@H](OC)[C@H]1C)n4)OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O	JQV	mycalolide b
Nc1nccc(n1)c2c[nH]c3c(Cl)c(Cl)ccc23	JQW	4-[6,7-bis(chloranyl)-1~{h}-indol-3-yl]pyrimidin-2-amine
COc1cccc(c1Br)C(=O)N2CCN3C[C@H](CC[C@@H]3C2)c4ccc(Cl)cc4	JQX	[(7r,9ar)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-bromanyl-3-methoxy-phenyl)methanone
Cc1ccc(Nc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)cc1C	JQY	n-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1h-imidazol-5-yl]pyrimidin-2-amine
Cc1cc2c3c(c1C)C(C)(C)C[C@H]4C(=C(c5ccccc5)[c]6(C(=O)NC(=O)Nc6[n]2C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)[n]34)C(O)=O	JQZ	prfmn cofactor and phenylpropiolic acid
COc1ccc2[nH]c(cc2c1OC)C(=O)N3CCN(CC3)C(=O)C4CCN(CC4)c5nc(C)cc(n5)C(=O)NCc6ccccc6	JR0	n-benzyl-2-{4-[4-(4,5-dimethoxy-1h-indole-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-6-methylpyrimidine-4-carboxamide
Nc1nc2[nH]ccc2c(n1)N3CCCC3	JR2	4-(pyrrolidin-1-yl)-7h-pyrrolo[2,3-d]pyrimidin-2-amine
CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(NC(=O)CN([Ir]Cl)C(=O)c3cc(O)ccn3)cc2	JR3	2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{n}-(4-sulfamoylphenyl)ethanamide
CN1C(=O)N(C)c2cc(c(C)cc12)[S](=O)(=O)NCc3ccc(F)cc3	JR4	~{n}-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxidanylidene-benzimidazole-5-sulfonamide
Cn1nc2CCCc2c1NC(=O)[C@@H]3CCCN3[S](=O)(=O)c4ccc(F)cc4	JR5	(2~{s})-1-(4-fluorophenyl)sulfonyl-~{n}-(2-methyl-5,6-dihydro-4~{h}-cyclopenta[c]pyrazol-3-yl)pyrrolidine-2-carboxamide
COc1ccc(SCC(=O)Nc2n(C)nc3CCCc23)cc1	JR6	2-(4-methoxyphenyl)sulfanyl-~{n}-(2-methyl-5,6-dihydro-4~{h}-cyclopenta[c]pyrazol-3-yl)ethanamide
CCC(=O)Nc1scc(n1)c2ccc(Cl)cc2	JR7	n-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
[Ir].CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCCN(Cl)C(=O)c3cc(O)ccn3)cc2	JR8	4-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8$l^{4}-diaza-9$l^{7}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)propyl]benzenesulfonamide
Nc1nccn2c(NCc3ccccc3)c(Cc4cc5OCOc5cc4Br)nc12	JR9	n~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine
C[C@@H]1[C@H](C=C)C(/NC1=O)=C/C2=N\C(=C/c3[nH]c(\C=C4/NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O	JRA	3-[2-[(~{z})-[5-[(~{z})-[(3~{s},4~{r})-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{h}-pyrrol-3-yl]propanoic acid
Nc1ccccc1N2CCNCC2	JRB	2-piperazin-1-yl-aniline
C[C@@H]1CCCN1C(=O)c2cnn(C)c2C(=O)Nc3ccn4cc(nc4c3)c5ccccc5	JRC	1-methyl-4-[(2r)-2-methylpyrrolidine-1-carbonyl]-n-[(4r)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1h-pyrazole-5-carboxamide
CCC(=O)N(Cc1onc(C)c1)c2scc(n2)c3ccccc3	JRD	n-[(3-methyl-1,2-oxazol-5-yl)methyl]-n-(4-phenyl-1,3-thiazol-2-yl)propanamide
C[C@H](O)c1c(Cl)cncc1c2cnc3N(CCCc3c2)C(N)=O	JRE	6-[5-chloranyl-4-[(1~{s})-1-oxidanylethyl]pyridin-3-yl]-3,4-dihydro-2~{h}-1,8-naphthyridine-1-carboxamide
Oc1cc(c(C#N)c2nc3ccccc3n12)C(F)(F)F	JRF	1-hydroxy-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CSCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O	JRG	n~2~-{[(1s)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}-n~6~-(4-iodobenzoyl)-l-lysine
C[C@@H]1C[C@@H]2CC(C)(C)c3c(C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C5=NC(=O)NC(=O)[C@]15[N@]2c34	JRH	prfmn cofactor and crotonic acid adduct
C[C@@H]1CN(C[C@@H](O1)C(=O)N[C@H]2CNC[C@H]2F)c3ccc(C#N)c4ncccc34	JRI	(2r,6r)-4-(8-cyanoquinolin-5-yl)-n-[(3s,4r)-4-fluoranylpyrrolidin-3-yl]-6-methyl-morpholine-2-carboxamide
NCCCCn1cc(CCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)nn1	JRJ	4-[4-[2-[4,5,6,7-tetrakis(bromanyl)benzotriazol-2-yl]ethyl]-1,2,3-triazol-1-yl]butan-1-amine
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C@@]34[N@@]5[C@@H](CC(C)(C)c(c1C)c25)C(=C4C)C(O)=O	JRK	prfmn cofactor and butynoic acid adduct
Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5	JRL	4-(azetidine-1-carbonyl)-1-methyl-n-[(4r)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1h-pyrazole-5-carboxamide
CCC(=O)N(CC(=O)OC)c1scc(n1)c2ccccc2	JRM	methyl n-(4-phenyl-1,3-thiazol-2-yl)-n-propanoylglycinate
Cc1cc2c3c(c1C)C(C)(C)C[C@@H](CCc4c(F)c(F)c(F)c(F)c4F)[n+]3c5C(=O)NC(=O)Nc5[n+]2C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	JRN	prfmn cofactor and pentafluorocinnamic acid adduct
CC1=Cc2cc3c(O)c(O)cc(O)c3cc2C(=O)O1	JRO	6,7,9-trihydroxy-3-methyl-1h-benzo[g]isochromen-1-one
O=C1Nc2ccccc2[C@@]34OCC[C@@H]3C[C@@H]14	JRP	(1~{r},10~{r},12~{s})-15-oxa-8-azatetracyclo[8.5.0.0^{1,12}.0^{2,7}]pentadeca-2(7),3,5-trien-9-one
CCOC(=O)C[C@H]1N(CCNC1=O)Cc2ccc(C)cc2	JRQ	ethyl 2-[(2~{r})-1-[(4-methylphenyl)methyl]-3-oxidanylidene-piperazin-2-yl]ethanoate
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc3cccc(F)c3)c1	JRR	6-{[(3r,4r)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Cc1cc(N)nc(C[C@H]2CNC[C@@H]2OCCNCCc3cccc(F)c3)c1	JRS	6-{[(3s,4r)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
O=C(Cn1cnc2ccccc12)NCCc3ccccc3	JRT	2-(benzimidazol-1-yl)-~{n}-(2-phenylethyl)ethanamide
COC(=O)c1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c1	JRU	methyl 4-methoxy-3-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-1,3,5-triazin-2-yl]amino]benzoate
CO[C@@H]1O[C@H](CS[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	JRV	methyl 6-s-beta-d-glucopyranosyl-6-thio-beta-d-glucopyranoside
CC(C)[C@@]12C[C@@](O)(N(C3CCC3)C1=O)c4ccc(C)cc4CN2	JRW	(1~{s},10~{s})-12-cyclobutyl-5-methyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one
CCc1nc2ccccc2nc1N3CCN(CC3)[S](=O)(=O)c4ccc(C)cc4	JRX	2-ethyl-3-[4-(4-methylbenzene-1-sulfonyl)piperazin-1-yl]quinoxaline
CCCCCCNC(O)=O	JRY	hexylcarbamic acid
CC(C)N[C@@H](C)[C@H](O)COc1ccc(C)c2CCCc12	JRZ	(2s,3s)-1-[(7-methyl-2,3-dihydro-1h-inden-4-yl)oxy]-3-[(1-methylethyl)amino]butan-2-ol
OCc1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1	JS0	[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanol
CCOC(=O)c1c(oc2ccc(O)c(CN(C)C)c12)c3ccccc3	JS1	ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
Nc1nc2C(=O)NC=Nc2n1CCCCO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H](O)[C@H](O)[C@@H]3O	JS2	5-o-[(r)-{[(s)-[4-(8-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-d-ribofuranose
Cc1nc(Cl)sc1C(=O)Nc2ccc3ccccc3c2	JS3	2-chloro-4-methyl-n-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
NCCCNCCO[C@H]1[C@@H](O[C@H](CO)[C@H]1O[C@H]2O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]2N)O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N	JS4	(2s,3s,4r,5r,6r)-5-amino-2-(aminomethyl)-6-((2r,3r,4r,5s)-4-(2-(3-aminopropylamino)ethoxy)-5-((1r,2r,3s,5r,6s)-3,5-diam ino-2-((2s,3r,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2h-pyran-2-yloxy)-6-hydroxycyclohexyloxy)-2-( hydroxymethyl)-tetrahydrofuran-3-yloxy)-tetrahydro-2h-pyran-3,4-diol
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)[C@@H]2OCCNC[C@@H]5CCCNC5)[C@H](N)[C@@H](O)[C@@H]1O	JS5	(2s,3s,4r,5r,6r)-5-amino-2-(aminomethyl)-6-((2r,3r,4r,5s)-5-((1r,2r,3s,5r,6s)-3,5-diamino-2-((2s,3r,4r,5s,6r)-3-amino-4 ,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2h-pyran-2-yloxy)-6-hydroxycyclohexyloxy)-2-(hydroxymethyl)-4-(2-((r)-piperidi n-3-ylmethylamino)ethoxy)-tetrahydrofuran-3-yloxy)-tetrahydro-2h-pyran-3,4-diol
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)[C@@H]2OCCNCCc5ccccc5)[C@H](N)[C@@H](O)[C@@H]1O	JS6	(1r,2r,3s,4r,6s)-4,6-diamino-2-{[3-o-(2,6-diamino-2,6-dideoxy-beta-l-idopyranosyl)-2-o-{2-[(2-phenylethyl)amino]ethyl}-beta-d-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-d-glucopyranoside
COc1ncnc(NCCc2ccc(cc2)[S](N)(=O)=O)c1[N+]([O-])=O	JS7	4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide
COCC1(CC1)CN(C)C(=O)c2ccc(CCn3cc(nn3)c4ccc(nc4)c5cc(OC)ccc5OC)cc2	JS9	4-(2-{(4m)-4-[(6m)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1h-1,2,3-triazol-1-yl}ethyl)-n-{[1-(methoxymethyl)cyclopropyl]methyl}-n-methylbenzamide
CCCCCCCCCCC[C@@H](O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	JSA	5'-o-{[(1r)-1-hydroxydodecyl]sulfamoyl}adenosine
CC(C)[C@@]12C[C@@](O)(N(C3CC3)C1=O)c4ccccc4CN2	JSB	(1~{s},10~{s})-12-cyclopropyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)CCC(=O)C23[Ru]|4|5|6|7|8|9|%10(|C%11C|4C|5C|6C|7%11)|C(C|8C2|9)C3|%10)C(O)=O	JSC	[(1,2,3,4,5-eta)-1-(4-{[carboxy(4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium
CC1(C)S[C@H](CNC(=O)CCC(=O)C23[Ru]|4|5|6|7|8|9|%10(|C%11C|4C|5C|6C|7%11)|C(C|8C2|9)C3|%10)N[C@H]1C(O)=O	JSD	[(1,2,3,4,5-eta)-1-(4-{[(4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium
CC1(C)S[C@H](N[C@H]1C(O)=O)[C@H](NC(=O)CCC(=O)C23[Ru]|4|5|6|7|8|9|%10(|C%11C|4C|5C|6C|7%11)|C(C|8C2|9)C3|%10)C(O)=O	JSE	[(1,2,3,4,5-eta)-1-(4-{[carboxy(4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium
Cc1ccc(C)c(n1)C(=O)Nc2ccn3cc(nc3n2)c4ccccc4	JSF	3,6-dimethyl-n-[(4r)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]pyridine-2-carboxamide
CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](O[P](O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O[P](O)(O)=O)[C@H](O[C@H]6O[C@H]([C@@H](O)CO[C@H]7O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@H]1O[P](O)(O)=O	JSG	(2~{r},4~{r},5~{r},6~{r})-6-[(1~{r})-1,2-bis(oxidanyl)ethyl]-2-[(2~{r},4~{r},5~{r},6~{r})-6-[(1~{r})-1,2-bis(oxidanyl)ethyl]-5-[(2~{s},3~{s},4~{r},5~{r},6~{r})-6-[(1~{s})-1,2-bis(oxidanyl)ethyl]-4-[(2~{r},3~{s},4~{r},5~{s},6~{r})-6-[(1~{s})-2-[(2~{s},3~{s},4~{s},5~{s},6~{r})-6-[(1~{s})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1-oxidanyl-ethyl]-3,4-bis(oxidanyl)-5-phosphonooxy-oxan-2-yl]oxy-3-oxidanyl-5-phosphonooxy-oxan-2-yl]oxy-2-carboxy-2-[[(2~{r},3~{s},4~{r},5~{r},6~{r})-5-[[(3~{r})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{r},3~{s},4~{r},5~{r},6~{r})-3-oxidanyl-5-[[(3~{r})-3-oxidanyltetradecanoyl]amino]-4-[(3~{r})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{r})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C@]34[C@@H](C[C@@H]5CC(C)(C)c(c1C)c2[N@]45)c6ccccc6	JSH	prfmn cofactor and cinnamic acid adduct
O[P](O)(=O)\C=C\c1cc(Br)ccc1Sc2c[nH]c3C(=O)NC=Nc23	JSI	[(~{e})-2-[5-bromanyl-2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenyl]ethenyl]phosphonic acid
CC1(C)C=C(CSS[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(C)(C)N1O	JSJ	5'-o-[(s)-hydroxy{[(s)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1h-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosine
O[C@@H]1CN[C@@H](Cn2cc(nn2)c3ccc(OCCOCCNN=N)cc3)[C@@H]1O	JSK	(2~{s},3~{s},4~{r})-2-[[4-[4-[2-[2-(2-azanylidenehydrazinyl)ethoxy]ethoxy]phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol
COc1ccc(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c(OC)c1	JSL	~{n}4-(2,4-dimethoxyphenyl)-~{n}2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CNCCN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4	JSM	n~4~,1-dimethyl-n~4~-[2-(methylamino)ethyl]-n~5~-[(4r)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1h-pyrazole-4,5-dicarboxamide
CN(C)C(=O)[C@H]1[C@H](NC(=O)N=C1C)c2ccc(F)cc2F	JSN	(6~{s})-6-[2,4-bis(fluoranyl)phenyl]-~{n},~{n},4-trimethyl-2-oxidanylidene-5,6-dihydro-1~{h}-pyrimidine-5-carboxamide
Cc1cnc2N=C(N)NC(=O)c2n1	JSO	2-azanyl-6-methyl-3~{h}-pteridin-4-one
CN1C=C([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=NC1=O)N	JSP	(1r)-1-(4-amino-1-methyl-2-oxo-1,2-dihydropyrimidin-5-yl)-1,4-anhydro-2-deoxy-5-o-phosphono-d-erythro-pentitol
Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	JSQ	2-fluoro-atp
Cc1cc(N)nc(C[C@@H]2CNC[C@H]2OCCNCCc3cccc(F)c3)c1	JSR	6-{[(3r,4s)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCCc3cccc(F)c3)c1	JSS	6-{[(3s,4s)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Clc1ccc(cc1)C2=NNC(SC2)=NCCC=C	JST	but-3-enyl-[5-(4-chloro-phenyl)-3,6-dihydro-[1,3,4]thiadiazin-2-ylidene]-amine
[Cl-].[Cl-].[Cl-].[Rh+3].CC1=C(C)C(=C(C)[C-]1CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C	JSU	trichloro((3~{a}~{s},4~{s},6~{a}~{r})-4-[(5~{r})-5-oxidanyl-5-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ylidene)ethylamino]pentyl]-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-2-one)rhodium(3+)
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	JSV	methyl 2-s-beta-d-glucopyranosyl-2-thio-beta-d-glucopyranoside
Cc1oc(nn1)N2CCC(CC2)C(=O)N3NCC[C@H]3c4cc(F)cc(F)c4	JSW	[(5~{s})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
OC(=O)c1cccc(c1)c2ccc(O)cc2	JSX	3-(4-hydroxyphenyl)benzoic acid
Cc1ccc(Nc2cc(C)ncn2)cc1	JSY	6-methyl-n-(4-methylphenyl)pyrimidin-4-amine
CCOC(=O)c1oc2cccc(OC[C@@H](O)CNC(C)C)c2c1C	JSZ	ethyl 4-({(2s)-2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)-3-methyl-1-benzofuran-2-carboxylate
COCCCN(C(=O)CCl)c1scc(n1)c2ccc(OC)cc2	JT0	2-chloro-n-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-n-(3-methoxypropyl)acetamide
Fc1cc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(cc3)C(F)(F)F)c4sc5cnc(nc5n4)C6CC6)ccc1OC(F)(F)F	JT1	(2r)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-n-[3-fluoro-4-(trifluoromethoxy)benzyl]-1-{[4-(trifluoromethyl)phenyl]sulfonyl}piperazine-2-carboxamide
C[C@@H](CN)Nc1cc(CS)cc2sc(cc12)C(N)=N	JT2	4-[[(2~{s})-1-azanylpropan-2-yl]amino]-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide
O[P](O)(=O)\C=C\c1c(Oc2c(F)c(F)c(F)c(F)c2F)cccc1Sc3c[nH]c4C(=O)NC=Nc34	JT3	[(~{e})-2-[2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]-6-[2,3,4,5,6-pentakis(fluoranyl)phenoxy]phenyl]ethenyl]phosphonic acid
COc1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c1	JT4	~{n}4-(2,5-dimethoxyphenyl)-~{n}2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
OCCN(CC(=O)NO)[S](=O)(=O)c1ccc(cc1)c2ccccc2	JT5	n~2~-(biphenyl-4-ylsulfonyl)-n-hydroxy-n~2~-(2-hydroxyethyl)glycinamide
ONC(=O)CCOc1ccc(cc1)c2ccc(cc2)C#N	JT6	3-[(4'-cyanobiphenyl-4-yl)oxy]-n-hydroxypropanamide
COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)B(O)O)c(Cl)c1	JT7	n-[(1r)-1-borono-3-methylbutyl]-n~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-l-leucinamide
O[C@H]1CC(=O)N[C@@H](Cc2ccccn2)C(=O)NCCCCCCCCCCCCCC(=O)N[C@H]1Cc3ccccc3	JT8	(3~{s},7~{s},8~{s})-7-oxidanyl-8-(phenylmethyl)-3-(pyridin-2-ylmethyl)-1,4,9-triazacyclotricosane-2,5,10-trione
Cc1n2nc(CCC3=Nc4ccccc4NC3=O)nc2c(Cl)cc1Cl	JT9	3-{2-[(4s)-6,8-dichloro-5-methyl[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl}quinoxalin-2(1h)-one
OC(=O)c1cnc2c(cccc2[N+]([O-])=O)c1O	JTA	4-hydroxy-8-nitroquinoline-3-carboxylic acid
Oc1ccc(Cl)cc1c2cn[nH]n2	JTB	4-chloranyl-2-(2~{h}-1,2,3-triazol-4-yl)phenol
O[P](O)(=O)/C=C/c1cc(Oc2c(F)c(F)c(F)c(F)c2F)ccc1Sc3c[nH]c4C(=O)NC=Nc34	JTC	[(~{e})-2-[2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]-5-[2,3,4,5,6-pentakis(fluoranyl)phenoxy]phenyl]ethenyl]phosphonic acid
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCC2CC2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	JTD	n-[(2s,3s,4r)-1-{[4-o-(cyclopropylmethyl)-alpha-d-galactopyranosyl]oxy}-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
C[C@@H](C(O)=O)c1ccc(c(F)c1)c2cc(C)cc(C)c2	JTE	(2~{r})-2-[4-(3,5-dimethylphenyl)-3-fluoranyl-phenyl]propanoic acid
CN(C)CCNc1cccc2C=C(C)C(=O)Nc12	JTF	8-{[2-(dimethylamino)ethyl]amino}-3-methyl-1,2-dihydroquinolin-2-one
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCC=C)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	JTG	n-[(2s,3s,4r)-3,4-dihydroxy-1-{[4-o-(prop-2-en-1-yl)-alpha-d-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
CC(C)C1=CC=C(O)C(=O)C(=C1)O	JTH	2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one
COCCn1c(NC[C@H](O)COc2ccc(CC#N)cc2)nc3ccc(Cl)cc13	JTI	2-[4-[(2~{s})-3-[[6-chloranyl-1-(2-methoxyethyl)benzimidazol-2-yl]amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(C)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	JTJ	n-[(2s,3s,4r)-3,4-dihydroxy-1-({4-o-[(4-methylphenyl)methyl]-alpha-d-galactopyranosyl}oxy)octadecan-2-yl]hexacosanamide
C[C@@H](C(O)=O)c1ccc(c(F)c1)c2cc(Cl)cc(Cl)c2	JTK	(2~{r})-2-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]propanoic acid
O=C(NCc1sccc1)c2ccc3nccnc3c2	JTL	n-[(thiophen-2-yl)methyl]quinoxaline-6-carboxamide
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(Cl)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	JTM	n-[(2s,3s,4r)-1-({4-o-[(4-chlorophenyl)methyl]-alpha-d-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
OC(=O)C1(CC1)c2ccc(c(F)c2)c3cc(Cl)cc(Cl)c3	JTN	1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid
O[P](O)(=O)COc1ccccc1Sc2c[nH]c3C(=O)NC=Nc23	JTO	[2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenoxy]methylphosphonic acid
CC(C)(NC(=O)c1ccc2c(c1)n3CCOc4ccccc4c3c2C5CCCCC5)C(O)=O	JTP	n-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl)carbonyl]-2-methyl-l-alanine
Cn1cc(c2ccc(Cl)c(Cl)c12)c3cncnc3N	JTQ	5-[6,7-bis(chloranyl)-1-methyl-indol-3-yl]pyrimidin-4-amine
COc1ccccc1Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2	JTR	~{n}2-(2-methoxyphenyl)-~{n}4-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
Cc1ncsc1C(=O)Nc2ccc3ccccc3c2	JTS	4-methyl-n-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
Cc1sc(C(=O)Nc2ccc3ccccc3c2)c(C)n1	JTT	2,4-dimethyl-n-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
CC[C@@H](C)c1ccc(cc1)c2nc3ccc(Br)cc3c(C(O)=O)c2C	JTU	6-bromo-2-{4-[(2r)-butan-2-yl]phenyl}-3-methylquinoline-4-carboxylic acid
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	JTV	n-{(2s,3s,4r)-1-[(4-o-benzyl-alpha-d-galactopyranosyl)oxy]-3,4-dihydroxyoctadecan-2-yl}hexacosanamide
N[S](=O)(=O)c1cc(C(=O)NCCO)c(cc1Cl)[S](=O)(=O)c2ccccc2	JTW	4-chloranyl-~{n}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide
Cn1nc(nc1CCc2nn3c(C)ncc(c3n2)C(F)(F)F)N4CCCC4	JTX	(4s)-5-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1h-1,2,4-triazol-5-yl]ethyl}-8-(trifluoromethyl)[1,2,4]triazolo[1,5-c]pyrimidine
OC(=O)c1ncsc1N[S](=O)(=O)c2ccccc2	JTY	5-(phenylsulfonylamino)-1,3-thiazole-4-carboxylic acid
CC(C)NC[C@H](O)COc1ccccc1CC=C	JTZ	(2s)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol
OC[C@H]1O[C@H](Sc2cncc(Br)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4	JU0	(2~{r},3~{r},4~{s},5~{r},6~{r})-2-(5-bromanylpyridin-3-yl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(cc2)C(C)(C)C)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	JU1	n-[(2s,3s,4r)-1-({4-o-[(4-tert-butylphenyl)methyl]-alpha-d-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
NC1=Nc2[nH]c(Br)c(C#N)c2C(=O)N1	JU2	2-amino-6-bromo-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CC(C)=CCc1c(O)ccc(c1O)C2=COc3cc(O)cc(O)c3C2=O	JU3	3-[3-(3-methylbut-2-enyl)-2,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(Cl)c(Cl)c2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	JU4	n-[(2s,3s,4r)-1-({4-o-[(3,4-dichlorophenyl)methyl]-alpha-d-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3scc(CN4CCC[C@@H](C4)CN(CCN(C)C)C(=O)c5ccc6ccccc6c5)n3	JU5	~{n}-[[(3~{s})-1-[[2-[7-(diethylamino)-2-oxidanylidene-chromen-3-yl]-1,3-thiazol-4-yl]methyl]piperidin-3-yl]methyl]-~{n}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
Cc1nc2ccccc2nc1c3cc4nc(cc(NC5CCOCC5)n4n3)N6CC[C@@H](F)C6	JU6	(8s)-5-[(3s)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-n-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
OC[C@H]1O[C@@H](OCCCCCCC2CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O	JU7	6-cyclohexylhexyl beta-d-glucopyranoside
Cn1cc(c2cncnc2N)c3ccccc13	JU8	5-(1-methylindol-3-yl)pyrimidin-4-amine
COc1ccc(/C=C/[P](O)(O)=O)c(Sc2c[nH]c3C(=O)NC=Nc23)c1	JU9	[(~{e})-2-[4-methoxy-2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenyl]ethenyl]phosphonic acid
COc1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)CCCNC(=O)[C@@H](N)CCCCN)n2)c1	JUA	(2~{s})-2,6-bis(azanyl)-~{n}-[3-[2-[[4-[(2,5-dimethoxyphenyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylpropyl]hexanamide
[O-][N+](=O)c1ccc(N2CC[NH+](CC2)CCN(C[C@H]3CCC[NH+](C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)c7nonc17	JUB	1-{2-[{[(1r,3s)-1-benzylpiperidin-1-ium-3-yl]methyl}(naphthalene-2-sulfonyl)amino]ethyl}-4-(7-nitro-2,1,3-benzoxadiazol-4-yl)piperazin-1-ium
CN(C1CCOCC1)c2cc(nc3cc(nn23)c4nc5ccccc5nc4C)N6CC[C@@H](F)C6	JUC	(8r)-5-[(3r)-3-fluoropyrrolidin-1-yl]-n-methyl-2-(3-methylquinoxalin-2-yl)-n-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(cc2)C(F)(F)F)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	JUD	n-{(2s,3s,4r)-3,4-dihydroxy-1-[(4-o-{[4-(trifluoromethyl)phenyl]methyl}-alpha-d-galactopyranosyl)oxy]octadecan-2-yl}hexacosanamide
COc1ccc(cc1)[C@@H](NC(=O)C2=CCC(=O)N=C2)C(=O)Nc3ccc(cc3)C(C)C	JUE	~{n}-[(1~{r})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-propan-2-ylphenyl)amino]ethyl]-2-oxidanylidene-3~{h}-pyridine-5-carboxamide
COCCNC(=O)c1cc(sc1N)c2ccccc2	JUF	2-azanyl-~{n}-(2-methoxyethyl)-5-phenyl-thiophene-3-carboxamide
Oc1cccc2C(=O)C=CC(=O)c12	JUG	5-hydroxynaphthalene-1,4-dione
CC[S](=O)(=O)c1ccc(cc1)[C@@H](NC(=O)Cc2ccccc2)C(=O)Nc3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F	JUH	(2~{r})-2-(4-ethylsulfonylphenyl)-~{n}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2-(2-phenylethanoylamino)ethanamide
Nc1ccc(cn1)c2cc(Cl)c(Cl)c3[nH]c4CCN(Cc4c23)C(=O)CO	JUJ	1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
Nc1c(cc2C(=O)N3C=CC=CC3=Nc2[n+]1Cc4occc4)C(=O)NC[C@@H]5CCCO5	JUK	2-amino-1-[(furan-2-yl)methyl]-5-oxo-3-({[(2s)-oxolan-2-yl]methyl}carbamoyl)-5h-dipyrido[1,2-a:2',3'-d]pyrimidin-1-ium
COc1ccc2N(CC(=O)Nc2c1)c3nc(nc4CCCc34)N5CCOCC5	JUL	7-methoxy-4-[2-(morpholin-4-yl)-6,7-dihydro-5h-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1h)-one
OCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(c4c[nH]nc4)c3c2C1	JUM	1-[6,7-dichloro-9-(1h-pyrazol-4-yl)-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
CC[S](=O)(=O)c1ccc(cc1)[C@@H](NC(C)=O)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F	JUN	(2~{r})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{n}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide
Nc1nc2[nH]cc(C#N)c2c(n1)N3CCSCC3	JUO	2-amino-4-thiomorpholino-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
C[C@@H](Oc1cc(ccc1C(N)=O)c2cc(cnc2N)c3scc(CN(C)C)c3)c4ccccc4C(F)(F)F	JUP	4-(2-amino-5-{4-[(dimethylamino)methyl]thiophen-2-yl}pyridin-3-yl)-2-{(1r)-1-[2-(trifluoromethyl)phenyl]ethoxy}benzamide
COc1nc(ncc1N(CC2CC2)c3cccc4ccccc34)C(=O)[C@H]5C[C@@H]5C(O)=O	JUQ	(1~{s},2~{s})-2-[5-[cyclopropylmethyl(naphthalen-1-yl)amino]-4-methoxy-pyrimidin-2-yl]carbonylcyclopropane-1-carboxylic acid
NC(=O)c1cc2cc(ccc2n1CCN3CCNCC3)c4ccncc4	JUR	1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole-2-carboxamide
CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1	JUS	2-(2-cyanophenoxy)-5-hexylphenol
Nc1scc(n1)c2ccc(F)c(F)c2	JUT	4-[3,4-bis(fluoranyl)phenyl]-1,3-thiazol-2-amine
N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc2ccccc2)C(O)=O	JUU	[(2~{r},3~{s})-3-azanyl-2-oxidanyl-4-phenyl-butyl]-(phenylmethyl)carbamic acid
OC(=O)[C@@H](Cc1ccc(O)cc1)OC(=O)/C=C/c2ccc(O)cc2	JUV	(2r)-3-(4-hydroxyphenyl)-2-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
Cn1cc(c2ccnc(N)n2)c3ccccc13	JUW	4-(1-methylindol-3-yl)pyrimidin-2-amine
Cc1csc(n1)N(C2CC2)C(=O)CSc3ccc(nn3)c4ccccc4	JUX	n-cyclopropyl-n-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide
OC(=O)[C@H](CCNC(=O)CCCCc1ccc2cccnc2n1)NC(=O)c3sc4ccccc4n3	JUY	(2s)-2-[(1,3-benzothiazole-2-carbonyl)amino]-4-{[5-(1,8-naphthyridin-2-yl)pentanoyl]amino}butanoic acid
CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc4N[C@H]5C[C@H](OC[C@H]5O)c4c3	JUZ	1-[2-[(2~{r})-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-3-[[(1~{s},9~{s},10~{s})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]methyl]urea
CCc1ccc(cc1)n2c(C)c(CN3CCSCC3)cc2c4ccc(SC)cc4	JV0	4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]thiomorpholine
[O-][N+](=O)c1cccc(c1)C(=O)\C=C\c2ccc3OCOc3c2	JV1	(~{e})-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc4N[C@@H]5C[C@@H](OC[C@H]5O)c4c3	JV2	1-(((2r,3s,6r)-3-hydroxy-2,3,4,6-tetrahydro-1h-2,6-methanobenzo[c][1,5]oxazocin-8-yl)methyl)-3-(2-((r)-2-(2-(methylthio)phenyl)pyrrolidin-1-yl)-2-oxoethyl)urea
COC(=O)c1cccc(c1)c2ccncc2	JV3	methyl 3-pyridin-4-ylbenzoate
O[C@H]1[C@H](O)[C@@H](CF)O[C@H](O[P](O)(O)=O)[C@@H]1O	JV4	6-deoxy-6-fluoro-1-o-phosphono-alpha-d-glucopyranose
Cc1ccccc1OCC(=O)Nc2ccc3[nH]nnc3c2	JV5	~{n}-(1~{h}-benzotriazol-5-yl)-2-(2-methylphenoxy)ethanamide
COc1cc(OC)nc(NC(=O)N[S](=O)(=O)c2n(C)ncc2C(O)=O)n1	JV6	5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-pyrazole-4-carboxylic acid
Cc1ccccc1OCC(=O)Nc2ccc3cnccc3c2	JV8	~{n}-isoquinolin-6-yl-2-(2-methylphenoxy)ethanamide
CNc1nc2CCCc2c(n1)N3CC(=O)Nc4cc(OC)ccc34	JV9	7-methoxy-4-[2-(methylamino)-6,7-dihydro-5h-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1h)-one
OC[C@H]1O[C@H](C[P](O)(O)=O)[C@@H](F)[C@@H](O)[C@@H]1O	JVA	2,6-anhydro-5,7-dideoxy-5-fluoro-7-phosphono-d-glycero-d-manno-heptitol
Cc1ccccc1OCC(=O)Nc2cccnc2	JVB	2-(2-methylphenoxy)-~{n}-pyridin-3-yl-ethanamide
NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC(=O)[C@H](Cc3cccc(CN)c3)NC1=O)NC(N)=N)c2	JVC	1-[(8r,15s,18s)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
CC(C)[C@@H](C)NC(=O)c1ccc2nn[nH]c2c1	JVD	n-[(2r)-3-methylbutan-2-yl]-1h-benzotriazole-6-carboxamide
Fc1ccccc1[C@H]2c3c[nH]nc3NC4=C2C(=O)CNC4	JVE	(4s)-4-(2-fluorophenyl)-2,4,6,7,8,9-hexahydro-5h-pyrazolo[3,4-b][1,7]naphthyridin-5-one
CCN(CC)CCNC(=O)c1ccccc1S	JVF	~{n}-[2-(diethylamino)ethyl]-2-sulfanyl-benzamide
O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccc(CNC(=O)CN4C(=O)[C@@H]5[C@H]6CC[C@H](C6)[C@@H]5C4=O)cc23	JVH	 2-(exo-3,5-dioxo-4-aza-tricyclo[5.2.1.02,6]dec-4-yl)-n-((1r,9r,10s)-10-hydroxy-12-oxa-8-aza-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)-acetamide
CCNc1nc2CCCc2c(n1)N3CC(=O)Nc4cc(OC)ccc34	JVI	4-[2-(ethylamino)-6,7-dihydro-5h-cyclopenta[d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1h)-one
NCc1ccc(cc1)c2ncc(OCC3CCNCC3)nc2c4ccc(cc4)c5cocc5	JVJ	1-(4-{3-[4-(furan-3-yl)phenyl]-5-[(piperidin-4-yl)methoxy]pyrazin-2-yl}phenyl)methanamine
CC(C)[C@H](NC(=O)CSc1ccc(Cl)cc1)C(O)=O	JVK	(2~{s})-2-[2-(4-chlorophenyl)sulfanylethanoylamino]-3-methyl-butanoic acid
NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc4cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c4	JVL	1-[(8r,15s,18s)-15-(4-azanylbutyl)-18-(1h-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
NCc1ccc(cc1)c2ncc(OCC3CCNCC3)nc2c4ccc(cc4)c5c[nH]nc5	JVM	1-(4-{5-[(piperidin-4-yl)methoxy]-3-[4-(1h-pyrazol-4-yl)phenyl]pyrazin-2-yl}phenyl)methanamine
O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccc(F)cc23	JVN	(1~{r},9~{r},10~{s})-4-fluoranyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-10-ol
CC(C)n1c(NC[C@H](O)COc2ccc(CC#N)cc2)nc3ccc(Cl)cc13	JVO	2-[4-[(2~{s})-3-[(6-chloranyl-1-propan-2-yl-benzimidazol-2-yl)amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile
NC(=O)c1c(N)n(nc1c2ccc(Oc3ccc(F)cc3F)cc2)[C@@H]4CCCN(C4)C#N	JVP	5-amino-1-[(3r)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1h-pyrazole-4-carboxamide
CCN1Cc2cc3OCOc3cc2NCCC1=O	JVQ	14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.0^{3,7}]pentadeca-1(9),2,7-trien-13-one
COc1ccc2N(CC(=O)Nc2c1)c3nc(NC4CC4)nc5CCCc35	JVR	4-[2-(cyclopropylamino)-6,7-dihydro-5h-cyclopenta[d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1h)-one
OC[C@H]1O[C@](CF)(O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	JVS	1-deoxy-1-fluoro-2-o-phosphono-alpha-d-gluco-hept-2-ulopyranose
CN1CCN(CC1)c2ccc(NC(=O)c3n[nH]c4ccccc34)cc2	JVT	n-[4-(4-methylpiperazin-1-yl)phenyl]-1h-indazole-3-carboxamide
NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)Cc4cccc(CNC(=O)[C@@H](CC5CCCCC5)NC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c4	JVU	1-[(5r,8r,15s,18s)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
CC(C)(C)NC(=O)[C@H](N(C(=O)CCl)c1ccc(cc1)C(C)(C)C)c2cccnc2	JVX	n-[(1r)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-n-(4-tert-butylphenyl)-2-chloroacetamide
Cc1onc(C)c1c2cc3ncccc3c(c2)[S](=O)(=O)NC4CCCC4	JVY	n-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide
O[C@H](COc1ccc2CCCc2c1)Cn3cnc4ccccc34	JVZ	(2~{s})-1-(benzimidazol-1-yl)-3-(2,3-dihydro-1~{h}-inden-5-yloxy)propan-2-ol
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)O[P](O)(O)=O	JW0	(4~{r})-4-[(3~{r},5~{r},8~{r},9~{s},10~{s},12~{s},13~{r},14~{s},17~{r})-10,13-dimethyl-12-oxidanyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{h}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CC(C)(C)OC(=O)Nc1cccc(c1)B(O)O	JW1	{3-[(tert-butoxycarbonyl)amino]phenyl}boronic acid
O=C(NCc1ccccn1)C(=O)NC2CCCC2	JW2	~{n}'-cyclopentyl-~{n}-(pyridin-2-ylmethyl)ethanediamide
OB(O)c1cccc(c1)C(=O)NCc2occc2	JW3	(3-{[(furan-2-yl)methyl]carbamoyl}phenyl)boronic acid
Cc1onc(C)c1c2cc3[nH]c(nc3c(c2)c4c(C)ccc5ncccc45)C6CC6	JW4	4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1h-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole
OCC1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	JW5	6-(hydroxymethyl)uridine 5'-(dihydrogen phosphate)
NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC(=O)Cc3cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c3	JW6	1-[(8r,15s,18s)-15-(4-azanylbutyl)-18-[(3-azanyl-4-oxidanyl-phenyl)methyl]-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
O=C1C=C(NC2CCCCC2)C(=NN1c3ccccc3)c4[nH]cnn4	JW7	5-(cyclohexylamino)-2-phenyl-6-(1h-1,2,4-triazol-5-yl)-3(2h)-pyridazinone
OB(O)c1ccc(cc1)[S](=O)(=O)N2CCC2	JW8	{4-[(azetidin-1-yl)sulfonyl]phenyl}boronic acid
C[C@@H](N(C)Cc1ccc(O)cc1)c2cccc3ccccc23	JW9	4-({methyl[(1r)-1-(naphthalen-1-yl)ethyl]amino}methyl)phenol
CC(=O)NCc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3CCCC3	JWA	n-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide
OC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O	JWB	2-[(1~{r},2~{r},6~{s},7~{s})-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]ethanoic acid
COc1ncc(nc1C(=O)NCCc2[nH]nc(n2)c3cccnc3)C4CC4	JWC	6-cyclopropyl-3-methoxy-n-{2-[3-(pyridin-3-yl)-1h-1,2,4-triazol-5-yl]ethyl}pyrazine-2-carboxamide
Cc1onc(C)c1c2cc3ncccc3c(c2)c4c(C)onc4C	JWD	5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline
Nc1ncc(Br)c2ccc(nc12)c3ccnc(F)c3	JWE	5-bromanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-8-amine
CN1CCN(CC1)c2ccc(NC3=CC(=O)N(N=C3c4[nH]ncn4)c5ccc(Cl)cc5)cc2	JWF	5-[4-(4-methylpiperazin-1-yl)phenylamino]-2-(4-chlorophenyl)-6-(1h-1,2,4-triazol-5-yl)-3(2h)-pyridazinone
OC(=O)CCNC(=O)CCC(O)=O	JWG	4-(3-hydroxy-3-oxopropylamino)-4-oxidanylidene-butanoic acid
CCCCCCCC(=O)Nc1ccccc1C(O)=O	JWH	2-(octanoylamino)benzoic acid
CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)CCO	JWI	n-(4-tert-butylphenyl)-n-[(1r)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxypropanamide
CC(C)Oc1c(C)cnc(C[S@@](=O)c2[nH]c3c(ccc4ncsc34)n2)c1C	JWJ	7-[(3,5-dimethyl-4-propan-2-yloxy-pyridin-2-yl)methyl-oxidanyl-$l^{3}-sulfanyl]-8~{h}-imidazo[4,5-g][1,3]benzothiazole
CC(C)(O)c1cnc(N)c2nc(ccc12)c3ccnc(F)c3	JWK	2-[8-azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol
C[C@@H](O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCCCCN=[N+]=[N-])C=O	JWL	6-azido-n-[(2r)-1-oxidanylidene-1-[[(2s,3r)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide
CC(C)([C@H](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](C)(=O)=O	JWM	n-[(2r)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide
CN1CCN(CC1)C(=O)C(C)(C)c2ccc(cc2)C(=O)Nc3cn4cc(ccc4n3)c5ccncc5	JWN	4-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxidanylidene-propan-2-yl]-~{n}-(6-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)benzamide
CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)C(C)(C)O	JWO	n-(4-tert-butylphenyl)-n-[(1r)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-2-hydroxy-2-methylpropanamide
CC(C)([C@@H](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](=O)(=O)CC2COC2	JWP	n-[(2s)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide
COc1cc(ccc1O)\C=C(/C#N)C(=O)Nc2sc(nn2)C(F)(F)F	JWQ	(~{e})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{n}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Clc1nccc(C(=O)Nc2ccn3nc(nc3c2)c4ccccc4)c1Cl	JWR	2,3-dichloro-n-[(4s)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
COc1ccc(O)c(c1)c2nc(N)nc(N)n2	JWS	2-(4,6-diamino-1,3,5-triazin-2-yl)-4-methoxyphenol
CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O)(=O)c3ccc(F)cc3	JWT	n-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-4-fluoro-n-methylbenzenesulfonamide
COC1(C[S](=O)(=O)C1)[C@H](NC(=O)c2ccc(cc2)C#CC#CCCO)C(=O)NO	JWV	n-[(1s)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide
CCCCCCCc1nc2ccccc2c(O)c1O	JWW	2-heptylquinoline-3,4-diol
C[C@@H](N(C)Cc1c[nH]c2ccccc12)c3cccc4ccccc34	JWX	(1r)-n-[(1h-indol-3-yl)methyl]-n-methyl-1-(naphthalen-1-yl)ethan-1-amine
CCN1C(=O)C(=Cc2cnc(NC)cc12)c3cc(NC(=O)Nc4ccccc4)c(F)cc3Cl	JWY	n-{4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl]-2-fluorophenyl}-n'-phenylurea
CN(CCCN1CN(c2ccccc2)[C@]3(CCN(CC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)CC3)C1=O)CC6(O)CCN(CC6)C(N)=N	JWZ	4-(((3-(8-(2-((1r,2s,5r)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)propyl)(methyl)amino)methyl)-4-hydroxypiperidine-1-carboximidamide
Cc1nn(c2ccc(Cl)cc2)c3sc(cc13)C(=O)N4CCCCC4	JX0	[1-(4-chlorophenyl)-3-methyl-1h-thieno[2,3-c]pyrazol-5-yl](piperidin-1-yl)methanone
COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(c(O)cc3O)c4ccc(C)c5ncccc45	JX1	n-[4-(4-methoxyphenyl)-3-[5-(8-methylquinolin-5-yl)-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-5-yl]ethanamide
COc1ccc(cc1C#CC(=O)NCc2occc2)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35	JX2	3-[5-[(4~{a}~{r},8~{a}~{s})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{n}-(furan-2-ylmethyl)prop-2-ynamide
COc1cc2ncc(n2cc1c3cnn(C)c3)c4cccc(N[C@@H]5CCNC5)n4	JX4	6-[7-methoxy-6-(1-methyl-1h-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-n-[(3r)-pyrrolidin-3-yl]pyridin-2-amine
OC(=O)CC[C@H](NC(=O)NC[C@@H](NC(=O)CCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O	JX5	(2~{s})-2-[[(2~{r})-2-[4-[(4-iodophenyl)carbonylamino]butanoylamino]-3-oxidanyl-3-oxidanylidene-propyl]carbamoylamino]pentanedioic acid
CC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	JX6	n~2~-[(benzyloxy)carbonyl]-n-{(2r)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-l-leucinamide
NC(=N)NCCCC(=O)C(O)=O	JX7	5-carbamimidamido-2-oxopentanoic acid
Oc1ccc(c2[nH]nnn2)c3cccnc13	JX8	5-(1~{h}-1,2,3,4-tetrazol-5-yl)quinolin-8-ol
CN(C1CCCCC1)c2ncnc3nc[nH]c23	JX9	n-cyclohexyl-n-methyl-7h-purin-6-amine
O[C@@H]1CN[C@H](Cn2cc(nn2)c3cc(Cl)cc(Cl)c3)[C@@H]1O	JXA	(2r,3s,4r)-2-{[4-(3,5-dichlorophenyl)-1h-1,2,3-triazol-1-yl]methyl}pyrrolidine-3,4-diol
Nc1ncnc2n(CCCCN=[N+]=[N-])c(Br)nc12	JXB	9-(4-azidobutyl)-8-bromanyl-purin-6-amine
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O	JXD	2-(acetylamino)-4-o-[2-(acetylamino)-2-deoxy-beta-d-mannopyranosyl]-2-deoxy-1-o-[(s)-{[(r)-{[(2z,6z,10z,14e,18e)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-d-glucopyranose
Nc1ncnc2n(CCCCBr)c(Br)nc12	JXE	8-bromanyl-9-(4-bromanylbutyl)purin-6-amine
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)COc2ccccc2)C(O)=O	JXF	(2r,4s)-5,5-dimethyl-2-[(1r)-2-oxidanyl-2-oxidanylidene-1-(2-phenoxyethanoylamino)ethyl]-1,3-thiazolidine-4-carboxylic acid
CC1=C[C@H](CN(C=O)[C@@H]1C(N)=O)NO[S](O)(=O)=O	JXG	(2s,5r)-1-formyl-3-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide
Nc1ncnc2n([C@H]3CCCCO3)c(Br)nc12	JXH	8-bromanyl-9-[(2~{r})-oxan-2-yl]purin-6-amine
Cn1cc(nc1\C=C\C2=Nc3n(C)ncc3C(=O)N2)c4ccccc4	JXI	1-methyl-6-[(e)-2-(1-methyl-4-phenyl-1h-imidazol-2-yl)ethen-1-yl]-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
CC(C)(NO[S](O)(=O)=O)[C@H](NC(=O)\C(=N/OC1(CC1)C(O)=O)c2csc(N)n2)C=O	JXJ	1-[(~{z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2~{s})-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxycyclopropane-1-carboxylic acid
NCCCn1c(Br)nc2c(N)ncnc12	JXK	9-(3-azanylpropyl)-8-bromanyl-purin-6-amine
Cn1nc(cc1B(O)O)C(F)(F)F	JXL	[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boronic acid
O[C@@H](CN1[C@@H](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F)c4ccccc4	JXM	(8s)-9-[(2r)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4h-pyrimido[1,2-a]pyrimidin-4-one
CCn1c(Br)nc2c(N)ncnc12	JXN	8-bromanyl-9-ethyl-purin-6-amine
Nc1cnc2cc(Cl)ccc2n1	JXO	6-chloroquinoxalin-2-amine
Nc1cc(OCc2cc(ccc2Cl)c3cccc(F)c3)c4[nH]nnc4n1	JXP	7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1h-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Nc1ncnc2n(CCCCC#C)cnc12	JXQ	9-hex-5-ynylpurin-6-amine
NC(CCCC=C)(CCCC=C)C(O)=O	JXR	2,2-bis(4-pentenyl)glycine
Cn1ccc(n1)c2cccc(COc3cc(N)nc4nn[nH]c34)c2	JXS	7-{[3-(1-methyl-1h-pyrazol-3-yl)phenyl]methoxy}-1h-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Nc1ncnc2n(CCCC#C)c(Br)nc12	JXT	8-bromanyl-9-pent-4-ynyl-purin-6-amine
O[C@@H](CNc1cc(ncn1)c2ccc3OCCOc3c2)c4ccccc4	JXV	(1r)-2-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}-1-phenylethan-1-ol
Cc1nc2c(N)ncnc2n1CCCl	JXW	9-(2-chloroethyl)-8-methyl-purin-6-amine
Clc1nc2ccccc2c(n1)N3CCOCC3	JXX	2-chloro-4-(morpholin-4-yl)quinazoline
Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c3ccc(O)cc3	JXY	(2~{s})-2-(4-hydroxyphenyl)-6,8-dimethyl-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one
Cc1nc2c(N)ncnc2n1CCO	JXZ	2-(6-azanyl-8-methyl-purin-9-yl)ethanol
C[C@H](Cc1cccc(O)c1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4/C[C@@H](O)CCC4=C	JY	3-(2-{4-[2-(5-hydroxy-2-methylene-cyclohexylidene)-ethylidene]-7a-methyl-octahydro-inden-1-yl}-propyl)-phenol
C[C@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	JY0	benzyl [(2s,3s)-3-tert-butoxy-1-({(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxobutan-2-yl]carbamate
[Rh].CCP(C)CC.CCP(C)CC.CCP(CC)CNCC(=O)NCCN1C(=O)CCC1=O.CCP(CC)CNCC(=O)NCCN2C(=O)CCC2=O	JY1	bis[diethyl(methyl)-lambda~5~-phosphanyl]{bis[{[(2-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-oxoethyl)amino]methyl}(diethyl)-lambda~5~-phosphanyl]}rhodium
Cc1nc2c(N)ncnc2n1CCCC#C	JY2	8-methyl-9-pent-4-ynyl-purin-6-amine
CC(C)Oc1cc(CSc2[nH]c3c(ccc4ncsc34)n2)ncc1C	JY3	7-[({5-methyl-4-[(propan-2-yl)oxy]pyridin-2-yl}methyl)sulfanyl]-8h-imidazo[4,5-g][1,3]benzothiazole
COc1cc2nnc3n[nH]c(C)c3c2cc1OC	JY4	7,8-dimethoxy-1-methyl-2h-pyrazolo[3,4-c]cinnoline
Nc1ncnc2n([C@H]3CCCCO3)c(nc12)C#CCO	JY5	3-[6-azanyl-9-[(2~{r})-oxan-2-yl]purin-8-yl]prop-2-yn-1-ol
O=C1Nc2ccccc2\C1=C/3Nc4ccccc4C/3=O	JY6	(3~{z})-3-(3-oxidanylidene-1~{h}-indol-2-ylidene)-1~{h}-indol-2-one
COc1cc(F)cc2c1nnc3n(C)nc(c4ccncc4C)c23	JY7	8-fluoro-6-methoxy-3-methyl-1-(3-methylpyridin-4-yl)-3h-pyrazolo[3,4-c]cinnoline
CCn1c(C)nc2c(N)ncnc12	JY8	9-ethyl-8-methyl-purin-6-amine
NCc1cccc2c(CCCCOP(O)O)cc(nc12)C(=O)Nc3ccc(CCCO)c4cccnc34	JY9	4-[8-(aminomethyl)-2-[[5-(3-oxidanylpropyl)quinolin-8-yl]carbamoyl]quinolin-4-yl]butyl dihydrogen phosphite
CCCc1nc(C)c2n1c3nc(OC)ccc3nc2C#N	JYA	(10s)-2-methoxy-7-methyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazine-6-carbonitrile
CCn1c(nc2c(N)ncnc12)C#C	JYB	9-ethyl-8-ethynyl-purin-6-amine
C[C@](N)(CCCCCCC=C)C(O)=O	JYC	(s)-2-(7'-octenyl) alanine
OC(=O)C[C@H](S)C(O)=O	JYD	(2s)-2-sulfanylbutanedioic acid
Nc1ncnc2n(CCCN=[N+]=[N-])c(Br)nc12	JYE	9-(3-azidopropyl)-8-bromanyl-purin-6-amine
Cl\C=C/Cl	JYF	(~{z})-1,2-bis(chloranyl)ethene
C[C@H]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(C(=Nc34)NC5(C)CC5)C6(C)CC6	JYG	3-(1-methylcyclopropyl)-2-[(1-methylcyclopropyl)amino]-8-[(6r)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3h)-one
OC(=O)c1ccc(NC(=O)c2ccc3cccc(c4ccccc4)c3c2)cc1	JYH	4-{[(8-phenylnaphthalen-2-yl)carbonyl]amino}benzoic acid
CC1(C)CC=C(c2ccccc2)c3cc(\C=C\c4ccc(cc4Cl)C(O)=O)ccc13	JYI	3-chloro-4-[(e)-2-(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)ethenyl]benzoic acid
Clc1cccc(c1)C2(CC2)C(=O)N3CCN(CC3)C(=O)c4cscc4	JYJ	{4-[1-(3-chlorophenyl)cyclopropane-1-carbonyl]piperazin-1-yl}(thiophen-3-yl)methanone
Nc1ncnc2n(CCN=[N+]=[N-])c(Br)nc12	JYK	9-(2-azidoethyl)-8-bromanyl-purin-6-amine
CC(C)c1nnc2n1cccc2C(=O)NCCc3nc(cn3C)c4ccccc4	JYL	(4s)-n-[2-(1-methyl-4-phenyl-1h-imidazol-2-yl)ethyl]-3-(propan-2-yl)[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
Nc1nc2[nH]c(nc2c(OCC3CCCCC3)n1)C(F)(F)F	JYM	6-(cyclohexylmethoxy)-8-(trifluoromethyl)-9h-purin-2-amine
Nc1ncnc2n(CCCCN=[N+]=[N-])cnc12	JYN	9-(4-azidobutyl)purin-6-amine
NCC[C@H]1CN=C(O)c2cc(c3cccc(OC(F)(F)F)c3)c(n12)c4ccccc4	JYO	(4~{s})-4-(2-azanylethyl)-6-phenyl-7-[3-(trifluoromethyloxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-ol
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@@H](CO)[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H]4O)[C@H]3O[P](O)(O)=O	JYP	adenophostin a
CC(=O)SCCCCn1cnc2c(N)ncnc12	JYQ	~{s}-[4-(6-aminopurin-9-yl)butyl] ethanethioate
COC(=O)c1sc2ccc(cc2c1O)[N+]([O-])=O	JYR	methyl 3-oxidanyl-5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-1-benzothiophene-2-carboxylate
Fc1ccc(Br)c2c1[nH]cc2C(=O)C(=O)N3CCN(CC3)C(=O)c4ccccc4	JYS	1-[4-(benzenecarbonyl)piperazin-1-yl]-2-(4-bromo-7-fluoro-1h-indol-3-yl)ethane-1,2-dione
Nc1ncnc2n(CCCO)c(Br)nc12	JYT	3-(6-azanyl-8-bromanyl-purin-9-yl)propan-1-ol
Cc1cc(NC(=O)c2sc3n(nc(COc4ccccn4)c3c2)c5ccccc5)n(n1)C(C)(C)C	JYU	n-(1-tert-butyl-3-methyl-1h-pyrazol-5-yl)-1-phenyl-3-{[(pyridin-2-yl)oxy]methyl}-1h-thieno[2,3-c]pyrazole-5-carboxamide
COc1cnc(c2csc(CN(C)CCCN(C)C)n2)c3[nH]cc(C(=O)C(=O)N4CCC(CC4)[C@@H](C#N)c5ccccc5)c13	JYV	(2r)-{1-[{7-[2-({[3-(dimethylamino)propyl](methyl)amino}methyl)-1,3-thiazol-4-yl]-4-methoxy-1h-pyrrolo[2,3-c]pyridin-3-yl}(oxo)acetyl]piperidin-4-yl}(phenyl)acetonitrile
Nc1ncnc2n(CCCCO)c(Br)nc12	JYW	4-(6-azanyl-8-bromanyl-purin-9-yl)butan-1-ol
CCn1c(N)nc2cccnc12	JYX	3-ethylimidazo[4,5-b]pyridin-2-amine
COc1cnc(c2[nH]cc(C(=O)C(=O)N3CCC(CC3)[C@@H](C#N)c4ccccc4)c12)c5csc(n5)C(=O)NCCO	JYY	4-{3-[{4-[(r)-cyano(phenyl)methyl]piperidin-1-yl}(oxo)acetyl]-4-methoxy-1h-pyrrolo[2,3-c]pyridin-7-yl}-n-(2-hydroxyethyl)-1,3-thiazole-2-carboxamide
COc1cc(ccc1O)\C=C(/C#N)C(=O)Nc2ccccc2O	JYZ	(~{e})-2-cyano-~{n}-(2-hydroxyphenyl)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
Cc1ccccc1O	JZ0	o-cresol
CCc1ccccc1O	JZ1	2-ethylphenol
Cc1ccc(Cl)cc1O	JZ2	5-chloro-2-methylphenol
COc1ccccc1O	JZ3	guaiacol
CCCc1ccccc1O	JZ4	2-propylphenol
O\N=C/c1sccc1	JZ5	(nz)-n-(thiophen-2-ylmethylidene)hydroxylamine
Clc1c[nH]nc1	JZ6	4-chloro-1h-pyrazole
CCO[C@@H]1CCC=CO1	JZ7	(2s)-2-ethoxy-3,4-dihydro-2h-pyran
Cc1cc(Nc2ccc3ccccc3c2)[n+]4[nH]c[nH+]c4n1	JZ8	5-methyl-7-(naphthalen-2-ylamino)-1h-[1,2,4]triazolo[1,5-a]pyrimidine-3,8-diium
C1CCc2cc[nH]c2C1	JZ9	4,5,6,7-tetrahydro-1h-indole
O=C(N1CCOCC1)N2CC[S]2(=O)=O	JZA	4-[(1,1-dioxido-1,2-thiazetidin-2-yl)carbonyl]morpholine
Oc1cc(O)c2C(=O)OCC\C=C\CC/C=C/C(Cc2c1Cl)=N/OCC(=O)N3CCCCC3	JZB	(5e,9e,11e)-13-chloro-14,16-dihydroxy-3,4,7,8-tetrahydro-1h-2-benzoxacyclotetradecine-1,11(12h)-dione 11-[o-(2-oxo-2-piperidin-1-ylethyl)oxime]
Oc1cc(O)c2C(=O)OCC\C=C\CC/C=C/C(Cc2c1)=N/OCC(=O)N3CCCCC3	JZC	(5e,9e,11e)-14,16-dihydroxy-3,4,7,8-tetrahydro-1h-2-benzoxacyclotetradecine-1,11(12h)-dione 11-[o-(2-oxo-2-piperidin-1-ylethyl)oxime]
OC(=O)c1ccccc1Nc2cc(Cl)c(OCCCCCCCCCCCOc3c(Cl)cc(Nc4ccccc4C(O)=O)cc3Cl)c(Cl)c2	JZD	2,2'-{undecane-1,11-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid
OC(=O)c1ccccc1Nc2cc(Cl)c(OCCCCCCCOc3c(Cl)cc(Nc4ccccc4C(O)=O)cc3Cl)c(Cl)c2	JZE	2,2'-{heptane-1,7-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid
CCOC(=O)CN1C(=O)CC(C[C@@H](O)[C@@H]2C[C@@H](C)C[C@H](C)C2=O)CC1=O	JZF	ethyl (4-{(2r)-2-[(1s,3s,5s)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}-2,6-dioxopiperidin-1-yl)acetate
Cn1c2cc(O)c(cc2c(c3cn(CCC(=O)Nc4ccc(cc4)c5ccccc5)nn3)c1c6ccccc6)C(O)=O	JZG	3-{1-[3-(biphenyl-4-ylamino)-3-oxopropyl]-1h-1,2,3-triazol-4-yl}-6-hydroxy-1-methyl-2-phenyl-1h-indole-5-carboxylic acid
Oc1ccc(cc1)[C@@H]2C(=O)Nc3ccccc3c4ccnc5[nH]cc2c45	JZH	(3s)-3-(4-hydroxyphenyl)-1,5-dihydro-1,5,12-triazabenzo[4,5]cycloocta[1,2,3-cd]inden-4(3h)-one
OC(=O)[C@@H](C/C=C/c1ccccc1)NC(=O)c2ccc3ccccc3c2	JZI	(2r,4e)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid
Brc1ccc(cc1)c2c[nH]c(n2)[C@@H]3Cc4ccccc4CN3	JZJ	(3s)-3-[4-(4-bromophenyl)-1h-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline
NC(=O)c1ccc2n(CC3CCCCC3)c(NCc4ccccc4Cl)nc2c1	JZK	2-[(2-chlorobenzyl)amino]-1-(cyclohexylmethyl)-1h-benzimidazole-5-carboxamide
NC(=O)c1cc(N)c2n(C[C@@H]3CCCCC[C@@H]3O)c(NCc4ccccc4Cl)nc2c1	JZL	7-amino-2-[(2-chlorobenzyl)amino]-1-{[(1s,2s)-2-hydroxycycloheptyl]methyl}-1h-benzimidazole-5-carboxamide
Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1	JZM	5-[(4-chlorophenyl)sulfanyl]quinazoline-2,4-diamine
COc1ccc(F)cc1C(C)(C)C[C@@](O)(CNc2cc(C)cc3n(ncc23)c4cccc(c4)C(=O)N5CCC[C@@H]5C(N)=O)C(F)(F)F	JZN	1-{[3-(4-{[(2r)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino}-6-methyl-1h-indazol-1-yl)phenyl]carbonyl}-d-prolinamide
COCc1cccc(c1)C2=C(N(C)N(C)C2=O)c3ccc4nccnc4c3	JZO	4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-yl-1,2-dihydro-3h-pyrazol-3-one
CC1(C)SCN([C@@H]1C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)[C@@H](O)[C@H](Cc4ccccc4)NC(=O)COc5c(Cl)cccc5Cl	JZP	(4r)-3-[(2s,3s)-3-{[(2,6-dichlorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-n-[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CC1(C)SCN([C@@H]1C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)[C@@H](O)[C@H](Cc4ccccc4)NC(=O)COc5c(F)cccc5F	JZQ	(4r)-3-[(2s,3s)-3-{[(2,6-difluorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-n-[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	JZR	hexyl beta-d-glucopyranoside
C[C@@H](NC(=O)c1cccc(c1)n2ncc3c(NCC(O)(C(F)(F)F)C(F)(F)F)cc(C)cc23)C(N)=O	JZS	n-[(1r)-2-amino-1-methyl-2-oxoethyl]-3-(6-methyl-4-{[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino}-1h-indazol-1-yl)benzamide
CC(C)(C)[C@@H](CN1C(=O)CC(C)(C)CC1=O)NC(=O)N[C@H]2CCCCCCCCC[C@H](NC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)[C@@H](O)C(=O)NCC=C	JZT	(2r)-2-{(3s,13s,16as,17ar,17bs)-13-[({(1s)-1-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2,2-dimethylpropyl}carbamoyl)amino]-17,17-dimethyl-1,14-dioxooctadecahydro-2h-cyclopropa[3,4]pyrrolo[1,2-a][1,4]diazacyclohexadecin-3-yl}-2-hydroxy-n-prop-2-en-1-ylethanamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](N)(=O)=O)[C@@H](O)[C@H]3O	JZU	5'-deoxy-5'-(sulfamoylamino)adenosine
CO\N=C(C(=O)OC)/c1ccccc1CO\N=C(C)/c2cccc(c2)C(F)(F)F	JZV	methyl (2e)-(methoxyimino)(2-{[({(1z)-1-[3-(trifluoromethyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)ethanoate
C[S](=O)(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5cccc(CO)c5	JZW	[3-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methanol
C[S](=O)(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5ccc(N)nc5	JZX	5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyridin-2-amine
Cc1nc(N)ncc1c2nc3cc(CN4CCN(CC4)[S](C)(=O)=O)sc3c(n2)N5CCOCC5	JZY	4-methyl-5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
COC1=NN(C)C(=O)N1c2cccc3ccc(cc23)C#CC(C)(C)C	JZZ	4-[7-(3,3-dimethylbut-1-yn-1-yl)naphthalen-1-yl]-5-methoxy-2-methyl-2,4-dihydro-3h-1,2,4-triazol-3-one
[K+]	K	potassium ion
OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@H](F)[C@H](O)[C@H]1O)C(O)=O	K00	(2r,3r,4r,5r,6s)-3-fluoro-4,5-dihydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCCCc13	K01	n,n-diethyl-2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CC[C@@H](C)Cc13	K02	(5r)-n,n-diethyl-5-methyl-2-[(thiophen-2-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCC(C)(C)Cc13	K03	n,n-diethyl-5,5-dimethyl-2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
C[C@H]1CCO[C@@H]1C(=O)Nc2snnc2	K04	(2s,3s)-3-methyl-n-(1,2,3-thiadiazol-5-yl)tetrahydrofuran-2-carboxamide (non-preferred name)
COc1ccc2ccccc2c1/C=N/NC(=O)c3ccc(O)c(O)c3	K05	(e)-3,4-dihydroxy-n'-[(2-methoxynaphthalen-1-yl)methylene]benzohydrazide
CCCN1C(=O)COc2nc(c3ccc(cc3)[C@@]4(N)C[C@@](C)(O)C4)c(cc12)c5ccccc5	K06	6-[4-(1-azanyl-3-methyl-3-oxidanyl-cyclobutyl)phenyl]-7-phenyl-1-propyl-pyrido[2,3-b][1,4]oxazin-2-one
CN(C[C@H]1CCOC1)c2ncncc2Cl	K07	5-chloro-n-methyl-n-{[(3r)-oxolan-3-yl]methyl}pyrimidin-4-amine
CC(C)c1ccc(cc1)/C=C2/C(=C(CCc3[nH]nnn3)c4ccccc24)C	K08	5-(2-{(1z)-2-methyl-1-[4-(propan-2-yl)benzylidene]-1h-inden-3-yl}ethyl)-1h-tetrazole
CC(C)c1ccc(cc1)/C=C2/C(=C(CCc3[nH]nnn3)c4cc(F)ccc24)C	K09	5-(2-{(1z)-5-fluoro-2-methyl-1-[4-(propan-2-yl)benzylidene]-1h-inden-3-yl}ethyl)-1h-tetrazole
Cc1sc(C)c(n1)C(=O)N2CCCC2	K0A	(2,5-dimethyl-1,3-thiazol-4-yl)(pyrrolidin-1-yl)methanone
Fc1ccc2[nH]c(CNc3nc(nc4n(cnc34)c5ccc6ccccc6c5)N7CCOCC7)nc2c1F	K0B	~{n}-[[4,5-bis(fluoranyl)-1~{h}-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-naphthalen-2-yl-purin-6-amine
COc1c(C)cnc(CSc2[nH]c3c(ccc4ncccc34)n2)c1C	K0C	2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1h-imidazo[4,5-f]quinoline
C[C@@H]1CN([C@@H](C)CO1)C(=O)c2cnsn2	K0D	[(2r,5s)-2,5-dimethylmorpholin-4-yl](1,2,5-thiadiazol-3-yl)methanone
Fc1cccc(c1)n2cnc3c(NCc4[nH]c5c(F)c(F)ccc5n4)nc(nc23)N6CCOCC6	K0E	~{n}-[[6,7-bis(fluoranyl)-1~{h}-benzimidazol-2-yl]methyl]-9-(3-fluorophenyl)-2-morpholin-4-yl-purin-6-amine
COc1ccc2c(CCCCc3ccncc3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC	K0F	16,17-dimethoxy-21-(4-pyridin-4-ylbutyl)-5,7-dioxa-13$l^{4}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaene
O=C(Nc1ccccc1)Nc2cccnc2	K0G	n-phenyl-n'-pyridin-3-ylurea
CC[C@@H]1C=C[C@H]2CCN([C@@H]2C(=O)N1CC(=O)OC)C(=O)[C@@H]3CC[C@H]4C=C[C@]5(CCCN5C(=O)[C@H](Cc6ccccc6Cl)NC(C)=O)C(=O)N34	K0H	methyl 2-[(3~{a}~{r},6~{r},8~{a}~{s})-1-[(3~{s},6~{r},8~{a}~{s})-1'-[(2~{s})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-6-ethyl-8-oxidanylidene-3,3~{a},6,8~{a}-tetrahydro-2~{h}-pyrrolo[2,3-c]azepin-7-yl]ethanoate
OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc4CC3	K0I	3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid
CCNC(=O)c1c[nH]nn1	K0J	n-ethyl-1h-1,2,3-triazole-4-carboxamide
CC[C@@H]1C=C[C@H]2CCN([C@@H]2C(=O)N1CC(O)=O)C(=O)[C@@H]3CC[C@H]4C=C[C@]5(CCCN5C(=O)[C@H](Cc6ccccc6Cl)NC(C)=O)C(=O)N34	K0K	2-[(3~{a}~{r},6~{r},8~{a}~{s})-1-[(3~{s},6~{r},8~{a}~{s})-1'-[(2~{s})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-6-ethyl-8-oxidanylidene-3,3~{a},6,8~{a}-tetrahydro-2~{h}-pyrrolo[2,3-c]azepin-7-yl]ethanoic acid
Cc1cc(N)cc(C)c1OCC(O)=O	K0L	(4-amino-2,6-dimethylphenoxy)acetic acid
Cn1ccc(NC(=O)c2onc(C)c2)n1	K0M	3-methyl-n-(1-methyl-1h-pyrazol-3-yl)-1,2-oxazole-5-carboxamide
COc1cc(ccc1O)\C=C(/C#N)C(=O)Nc2sc(nn2)C(C)(C)C	K0N	(~{e})-~{n}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
CC(C)=C1CC[C@]23CO[C@H](C2)[C@](O)(CC[C@@H]13)C(O)=O	K0O	aspterric acid
CCn1cc(CNC(=O)c2cccnc2)cn1	K0P	n-[(1-ethyl-1h-pyrazol-4-yl)methyl]pyridine-3-carboxamide
OC1=CC=CN(CC(=O)NCCc2c[nH]c3ccccc23)C1=O	K0Q	~{n}-[2-(1~{h}-indol-3-yl)ethyl]-2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)ethanamide
Cn1nc(C)c(Cl)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4	K0R	4-chloro-1,3-dimethyl-n-[(4r)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1h-pyrazole-5-carboxamide
CCCc1sc(NC(=O)c2ccccn2)nn1	K0S	n-(5-propyl-1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide
CN(C)c1cccc2c1cccc2[S](=O)(=O)N3CCCC[C@H]3C(=O)N[C@@H](CCc4ccccc4)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	K0T	(2~{s})-5-carbamimidamido-2-[[(2~{s})-2-[[(2~{s})-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-2-yl]carbonylamino]-4-phenyl-butanoyl]amino]pentanoic acid
CC(C)[C@H](Sc1cc(Cl)c(Cl)cc1Cl)C(O)=O	K0U	(2s)-3-methyl-2-[(2,4,5-trichlorophenyl)sulfanyl]butanoic acid
COC(=O)C1CCN(CC1)C(=O)NC(C)(C)C	K0V	methyl 1-(tert-butylcarbamoyl)piperidine-4-carboxylate
O[P](O)(=O)O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(=O)O[P](O)(O)=O)[C@H](O[P](O)(=O)O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	K0W	[(1~{s},2~{r},3~{r},4~{s},5~{s},6~{r})-2-[oxidanyl(phosphonooxy)phosphoryl]oxy-3,4,5,6-tetraphosphonooxy-cyclohexyl] phosphono hydrogen phosphate
N[C@H]1CCCCNc2nc(NCCCCCCNC1=O)ncc2C(=O)NCc3ccc(F)cc3	K0X	(7s)-7-amino-n-[(4-fluorophenyl)methyl]-8-oxo-2,9,16,18,21-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide
COC(=O)CNC(=O)c1cc(C)on1	K0Y	methyl n-(5-methyl-1,2-oxazole-3-carbonyl)glycinate
COc1cc(ccc1O)\C=C(/C#N)C(=O)Nc2sc(Br)nn2	K0Z	(~{e})-~{n}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
Cc1ccc(C)c(Cc2nn(c3ncnc(N)c23)C(C)(C)C)c1	K10	1-tert-butyl-3-(2,5-dimethylbenzyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CNc1nccc(n1)c2cccnc2Oc3ccc(Nc4[nH]c5cc(ccc5n4)C(F)(F)F)c6ccccc36	K11	n-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1h-benzimidazol-2-amine
OCCCCCCCCCCCCO[P](O)(O)=O	K12	12-hydroxydodecyl dihydrogen phosphate
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4	K13	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(1s,2r)-3-{[(4-aminophenyl)sulfonyl][(2s)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(OC)cc4	K14	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(1s,2r)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2s)-2-methylbutyl]amino}propyl]carbamate
CCCCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	K15	5'-{[(3s)-3-amino-3-carboxypropyl](hexyl)amino}-5'-deoxyadenosine
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45	K16	cephaeline
Brc1c(Br)c(Br)c2nc[nH]c2c1Br	K17	4,5,6,7-tetrabromo-benzimidazole
Cc1cc(C)n(CCNC(=O)Nc2ccnn2c3ccccc3)n1	K18	n-[2-(3,5-dimethyl-1h-pyrazol-1-yl)ethyl]-n'-(1-phenyl-1h-pyrazol-5-yl)urea
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5ncsc5c4	K19	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(1s,2r)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2s)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate
Cc1onc(C)c1CN2N=C(C)SC2=O	K1A	3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3h)-one
Oc1ccc(\C=C(/C#N)C(=O)Nc2sc(Br)nn2)cc1[N+]([O-])=O	K1B	(~{e})-~{n}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide
Nc1ncnc2n(cnc12)[C@@H]3C[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3F)n6cnc7c(N)ncnc67	K1C	9-[(1~{r},6~{r},8~{r},9~{r},10~{r},15~{r},17~{r},18~{s})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine
C1CN(C1)c2ncnc3[nH]cnc23	K1D	6-(azetidin-1-yl)-9h-purine
COC(=O)N1CCN(CC1)[C@@H]2CC[C@H](CC2)Nc3nc(Nc4cnn(C)c4)nc5ccc(CC#N)nc35	K1E	methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
NC(=O)C1=NC=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O	K1F	[(2r,3s,4r,5r)-5-(3-aminocarbonyl-2-oxidanylidene-pyrazin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
CC(C)N(C)c1ncnc2n(C)ncc12	K1G	n,1-dimethyl-n-(propan-2-yl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
COC(=O)N1CCN(CC1)[C@@H]2CC[C@H](CC2)Nc3ncnc4ccc(cc34)C#N	K1H	methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
C[S](=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cccc5OC(F)(F)Oc45	K1I	3-[1-(2,2-difluoro-2h-1,3-benzodioxol-4-yl)-1h-pyrazol-5-yl]-1-[3-(methanesulfonyl)phenyl]pyridazin-4(1h)-one
C[C@@H]1OCCN([C@@H]1C)c2snc(C)n2	K1J	(2s,3r)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](C[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3F)n6cnc7C(=O)N=CNc67	K1L	9-[(1~{r},6~{r},8~{r},9~{r},10~{r},15~{r},17~{r},18~{s})-8-(6-aminopurin-9-yl)-9-fluoranyl-3,12,18-tris(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]-3~{h}-purin-6-one
CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@@H]6C=C[C@H]7CC[C@H](N7C(=O)[C@@H]56)C(O)=O	K1N	(3~{s},7~{r},10~{r},13~{s})-4-[(3~{s},6~{r},8~{a}~{s})-1'-[(2~{s})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
CNc1nc(Cl)nc2n(Cc3cccc(c3)c4[nH]nnn4)cnc12	K1O	2-chloranyl-n-methyl-9-[[3-(1h-1,2,3,4-tetrazol-5-yl)phenyl]methyl]purin-6-amine
Cc1nsc(n1)N2CCCNCC2	K1P	1-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane
COc1ccc(cc1C#CC(=O)NCCc2ccccc2F)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34	K1Q	3-[5-[(4~{a}~{r},8~{a}~{s})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{n}-[2-(2-fluorophenyl)ethyl]prop-2-ynamide
N[C@@H](CC[S@@](=O)NSC[C@H](N)C(O)=O)C(O)=O	K1R	(2s)-2-amino-4-[({[(2r)-2-amino-2-carboxyethyl]thio}amino)sulfinyl]butanoic acid
CCN(CC)c1cc(C)nc2ncnn12	K1S	n,n-diethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CC(C)C[C@H](CNC(=O)CCCN)Cc1ccc2OCOc2c1C(O)=O	K1T	5-[(2s)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid
OC(=O)C[C@@H](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2	K1U	(3r)-3-benzyl-4-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]butanoic acid
CC(=O)N1CCC[C@H](C1)C(N)=O	K1V	(3r)-1-acetylpiperidine-3-carboxamide
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCNC[C@H]2Cc3ccccc3	K1W	4-[(2~{r})-2-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccnc5ccccc45	K1X	3-[1-(quinolin-4-yl)-1h-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1h)-one
COC(=O)Nc1sc(C)nc1c2ccccc2	K1Y	methyl (2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O[P](O)(O)=O)[C@@H](O)[C@H]3O	K1Z	[(2~{r},3~{r},4~{r},5~{r})-2-[8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5OCOc5c4	K20	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(1s,2r)-3-{(1,3-benzodioxol-5-ylsulfonyl)[(2s)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate
COc1ccc2SCCN(Cc2c1)C(=O)CCN3CCC(CC3)Cc4ccccc4	K21	4-[3-{1-(4-benzyl)piperodinyl}propionyl]-7-methoxy-2,3,4,5-tertrahydro-1,4-benzothiazepine
Brc1c(Br)c(Br)c2NC(=S)Nc2c1Br	K22	4,5,6,7-tetrabromo-1h,3h-benzimidazol-2-thione
OC(=O)c1[nH]c2cc(Cl)ccc2c1c3n(Cc4ccc(Cl)cc4)cnc3c5ccccc5	K23	6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1h-imidazol-5-yl]-1h-indole-2-carboxylic acid
CNC(=O)c1sc(C)nc1	K24	n,2-dimethyl-1,3-thiazole-5-carboxamide
CN(C)c1[nH]c2c(Br)c(Br)c(Br)c(Br)c2n1	K25	4,5,6,7-tetrabromo-n,n-dimethyl-1h-benzimidazol-2-amine
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc2ccc(O)cc2)[P](O)(O)=O	K26	n-acetyl-l-ile-l-tyr-(r)-1-amino-2-(4-hydroxyphenyl)ethylphosphonic acid
NC(=O)c1cc[n+](CCC[n+]2ccc(cc2)/C=N/O)cc1	K27	4-carbamoyl-1-(3-{4-[(e)-(hydroxyimino)methyl]pyridinium-1-yl}propyl)pyridinium
CN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P](O)(O)=O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56	K28	[(2~{r},3~{r},4~{r},5~{r})-2-[8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate
OC(=O)[C@@H]1CSC2=C(C3CC3)C(=CC(=O)N12)Cc4cnc5ccccc5c4	K29	(3~{r})-8-cyclopropyl-5-oxidanylidene-7-(quinolin-3-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(CO)cc4	K2A	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(1s,2r)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2s)-2-methylbutyl]amino)propyl]carbamate
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	K2B	(8alpha,9beta)-cholest-4-en-3-one
O=C1NCc2c1c3c([nH]c4ccccc34)c5[nH]c6ccccc6c25	K2C	6,7,12,13-tetrahydro-5h-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(OC)cc4	K2D	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(1s,2r)-1-benzyl-3-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl]carbamate
CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5OCOc5c4	K2E	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(1s,2r)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate
COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=S)O[C@H]1n2cnc3c(N)ncnc23	K2F	2'-methoxyethyl-adenosine-5'-thiophosphate
CC(C)c1ncc(Cl)c(n1)C(N)=O	K2G	5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide
CN(CC#Cc1[nH]c2ncnc(N)c2n1)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45	K2H	(2~{r},3~{r},4~{s},5~{r})-2-(6-aminopurin-9-yl)-5-[[3-(6-azanyl-9~{h}-purin-8-yl)prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol
BrC1=CC(=O)C(=CC1=O)Br	K2I	2,5-bis(bromanyl)cyclohexa-2,5-diene-1,4-dione
CNc1nccc(OC)n1	K2J	4-methoxy-n-methylpyrimidin-2-amine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCCC#Cc4[nH]c5ncnc(N)c5n4)[C@@H](O)[C@H]3O	K2K	(2~{r},3~{r},4~{s},5~{r})-2-(6-aminopurin-9-yl)-5-[[4-(6-azanyl-9~{h}-purin-8-yl)but-3-ynylamino]methyl]oxolane-3,4-diol
Cn1cc(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCCC4=O	K2L	1-(2-{2-[(4s)-5,8-dimethyl[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl}-1-methyl-1h-imidazol-4-yl)pyrrolidin-2-one
NC(=O)N1CCN(CC1)C(=O)c2occc2	K2M	4-(furan-2-carbonyl)piperazine-1-carboxamide
CCOC(=O)Nc1cc2N[C@@H](C)C(=Nc2c(N)n1)c3ccccc3	K2N	ethyl [(2s)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
C[C@@H](O)[C@H](NC(=O)[C@@H](C)NC(=O)CCCCCN=[N+]=[N-])C=O	K2O	6-azido-n-[(2r)-1-oxidanylidene-1-[[(2s,3r)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]propan-2-yl]hexanamide
OC(=O)c1ccccc1OC(F)(F)F	K2P	2-(trifluoromethoxy)benzoic acid
O[C@H]1[C@H]2CC(=C[C@]1(O)C=CCO2)C(O)=O	K2Q	(1r,6r,10s)-6,10-dihydroxy-2-oxabicyclo[4.3.1]deca-4(z),7-diene-8-carboxylic acid
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c2ncnc3c4cccc(CCC(O)=O)c4	K2R	3-[3-[9-[(2r,3r,4s,5r)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]phenyl]propanoic acid
CN(C)[S](=O)(=O)c1c(C)[nH]nc1C	K2S	n,n,3,5-tetramethyl-1h-pyrazole-4-sulfonamide
Cc1ccc2nc(N)sc2c1	K2T	6-methyl-1,3-benzothiazol-2-amine
O[C@H](SCc1ccccc1)[C@@H](CC(O)=O)Cc2ccccc2	K2U	(3~{r},4~{r})-4-oxidanyl-3-(phenylmethyl)-4-(phenylmethylsulfanyl)butanoic acid
C[C@@H](N)c1ccc(cc1)c2cncnc2	K2V	(1r)-1-[4-(pyrimidin-5-yl)phenyl]ethan-1-amine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O	K2W	(2~{r},3~{r},4~{s},5~{r})-2-(6-aminopurin-9-yl)-5-[[4-[6-azanyl-9-[(2~{r},3~{r},4~{s},5~{r})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]but-3-ynylamino]methyl]oxolane-3,4-diol
O[C@@H](S)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3	K2X	(3-chlorophenyl)methyl [(2s)-3-cyclohexyl-1-({(1s,2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate
O[P](O)(=O)Oc1cc(O[P](O)(O)=O)c(O[P](O)(O)=O)cc1O[P](O)(O)=O	K2Y	(2,4,5-triphosphonooxyphenyl) dihydrogen phosphate
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)NCCCN2CCN(C)CC2	K2Z	benzyl [(1s)-1-{[(1s,2s)-1-ethyl-2-hydroxy-3-{[3-(4-methylpiperazin-1-yl)propyl]amino}-3-oxopropyl]carbamoyl}-3-methylbutyl]carbamate
CN1CC[C@@H]([C@H](F)C1)N(C)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3)c4cc(F)ccc4F	K30	(2s)-4-(2,5-difluorophenyl)-n-[(3r,4s)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-n-methyl-2-phenyl-2,5-dihydro-1h-pyrrole-1-carboxamide
Cc1[nH]nc(C)c1c2ccccc2N	K31	2-(3,5-dimethyl-1h-pyrazol-4-yl)aniline
Brc1c(Br)c(Br)c2NC(=O)Nc2c1Br	K32	4,5,6,7-tetrabromo-1h,3h-benzimidazol-2-one
CCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](O)[C@H](O[P](O)(O)=O)[C@H](CO)O[C@H]1OC[C@H]2O[C@H](CC[C@H]2O)O[P](O)(O)=O	K33	2,3-dideoxy-6-o-[2-deoxy-4-o-phosphono-2-(tetradecanoylamino)-alpha-l-gulopyranosyl]-1-o-phosphono-beta-d-threo-hexopyranose
[nH]1ncnc1c2sccn2	K34	5-(1,3-thiazol-2-yl)-1h-1,2,4-triazole
CCCCC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	K35	~{n}-[(1~{r},2~{r},3~{r},4~{s},5~{s},6~{s})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]pentanamide
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	K36	(1s,2s)-2-({n-[(benzyloxy)carbonyl]-l-leucyl}amino)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CSc1[nH]c2c(Br)c(Br)c(Br)c(Br)c2n1	K37	4,5,6,7-tetrabromo-2-(methylsulfanyl)-1h-benzimidazole
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O	K38	(2~{r},3~{r},4~{s},5~{r})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{r},3~{r},4~{s},5~{r})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynylamino]methyl]oxolane-3,4-diol
COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=S)O[C@H]1n2cnc3C(=O)NC(=Nc23)N	K39	2'-methoxyethyl-guanosine-5'-thiophosphate
CC(=O)Nc1cc(C)[nH]n1	K3A	n-(5-methyl-1h-pyrazol-3-yl)acetamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4[nH]c5ncnc(N)c5n4)[C@@H](O)[C@H]3O	K3B	(2~{r},3~{r},4~{s},5~{r})-2-(6-aminopurin-9-yl)-5-[3-(6-azanyl-9~{h}-purin-8-yl)prop-2-ynoxymethyl]oxolane-3,4-diol
O=C1C=CC(=O)C(=C1)c2ccccc2	K3C	2-phenylcyclohexa-2,5-diene-1,4-dione
CCNC(=O)N1CCN(CC1)C(C)=O	K3D	4-acetyl-n-ethylpiperazine-1-carboxamide
NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCOC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56	K3E	(2~{r},3~{s},4~{r},5~{r})-2-(aminomethyl)-5-[8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]oxolane-3,4-diol
Cn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccc4	K3F	4-chloro-1-methyl-n-(2-phenyl-1h-benzimidazol-5-yl)-1h-pyrazole-5-carboxamide
O=[Mo]123O[Mo]45(=O)O[Mo]6(=O)(O1)O[Mo]78(=O)O[Mo]9%10(=O)(O[P+]%11%12O[Mo]%13%14(=O)(O2)O[Mo](=O)(O3)(O[Mo]%15(=O)(O[Mo]%16(=O)(O[Mo](=O)(O4)(O%13)O[Mo](=O)(O%11)(O5)(O7)O[Mo](=O)(O%12)(O%16)(O%15)O8)O%14)O9)O%10)O6	K3G	phosphomolybdate keggin
CN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56	K3H	(2~{r},3~{r},4~{s},5~{r})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{r},3~{r},4~{s},5~{r})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol
CC(=C/C=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)\C=C\C=C(C)\C=C\C2=C(C)C[C@H](O)CC2(C)C	K3I	zeaxanthin
CCNc1ccc(C)nn1	K3J	n-ethyl-6-methylpyridazin-3-amine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O	K3K	(2~{r},3~{r},4~{s},5~{r})-2-[8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
COc1ccc(cc1)N2C(=O)c3ccccc3N=C2[C@H](Cc4cc(F)cc(F)c4)NC(=O)CN5CCN(CC5=O)[S](=O)(=O)c6ccc(N)cc6	K3L	2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-n-{(1r)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide
Cc1ccc(C(N)=O)c(F)c1	K3M	2-fluoro-4-methylbenzamide
CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C3CCCCCC3)C(=O)[C@@H]4CCCC[C@H]24	K3N	3-[5-[(4~{a}~{r},8~{a}~{s})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{n}-butyl-prop-2-ynamide
CCNc1nc(N)nc2[nH]cc(c3cccc(c3)C(F)(F)F)c12	K3O	n~4~-ethyl-5-[3-(trifluoromethyl)phenyl]-7h-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Cn1cc(Oc2ncncc2Cl)cn1	K3P	5-chloro-4-[(1-methyl-1h-pyrazol-4-yl)oxy]pyrimidine
COC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OC)[C@@H]1O	K3Q	3,6-o-dimethyl-d-glucose
Cn1cc(cn1)c2ccc(CNc3cc(ncn3)c4cnc5cc(OCCCN6CCCC6)ccn45)cc2	K3R	~{n}-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
CCNCc1cn(C)nn1	K3S	n-[(1-methyl-1h-1,2,3-triazol-4-yl)methyl]ethanamine
Fc1ccc2c(Cl)c(sc2c1)C(=O)NC3=NCCS3	K3T	3-chloranyl-~{n}-(4,5-dihydro-1,3-thiazol-2-yl)-6-fluoranyl-1-benzothiophene-2-carboxamide
FC(F)(F)C[C@@H](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2	K3U	s-(2-oxo-2-phenylethyl) (2r)-2-benzyl-4,4,4-trifluorobutanethioate
COc1ccc2C=NNC(=O)c2c1OC	K3V	7,8-dimethoxyphthalazin-1(2h)-one
COc1cccc(NC(=O)C#Cc2cc(ccc2OC)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34)c1	K3W	3-[5-[(4~{a}~{r},8~{a}~{s})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{n}-(3-methoxyphenyl)prop-2-ynamide
Cc1n2ccc(cc2nc1c3cc4ccccc4n3Cc5ccc(F)cc5)C(=O)N6CCC[C@@H](N)C6	K3X	[(3~{r})-3-azanylpiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-3-methyl-imidazo[1,2-a]pyridin-7-yl]methanone
Cn1cc(C(N)=O)c(n1)[C@@H]2CCCNC2	K3Y	1-methyl-3-[(3r)-piperidin-3-yl]-1h-pyrazole-4-carboxamide
COc1ccc(/C=C/C(O)=O)cc1	K3Z	(e)-3-(4-methoxyphenyl)acrylic acid
Clc1ccc(Cl)c2c3CCNC(=O)c3[nH]c12	K40	5,8-dichloro-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indol-1-one
CC(C)C(=O)Nc1nnn(C)n1	K41	2-methyl-n-(2-methyl-2h-tetrazol-5-yl)propanamide
NCCOc1ccc(O)cc1	K42	4-(2-azanylethoxy)phenol
Nc1ncnc2n(cnc12)[C@@H]3C[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](F)[C@@H](C[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3F)n6cnc7c(N)ncnc67	K43	9-[(1~{r},6~{r},8~{r},9~{s},10~{r},15~{r},17~{r},18~{s})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,11,13-tetraoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine
CN1CCn2c1nc3c(Br)c(Br)c(Br)c(Br)c23	K44	5,6,7,8-tetrabromo-1-methyl-2,3-dihydro-1h-imidazo[1,2-a]benzimidazole
CN1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc(cc3)[S](N)(=O)=O	K45	4-[(3~{s})-4-methyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CCC(=O)N[C@@H]1CN(c2ccc(cc2)C(F)(F)F)c3cccc(N)c3C1	K46	~{n}-[(3~{s})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{h}-quinolin-3-yl]propanamide
CCn1ncc(c1C)c2nc3c(O[C@H]4CCN(C4)C(=O)C5CCOCC5)ncnc3n2C	K47	[(3s)-3-{[8-(1-ethyl-5-methyl-1h-pyrazol-4-yl)-9-methyl-9h-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone
NC(=N)c1sc(N)c(c1)c2ccccc2	K48	5-azanyl-4-phenyl-thiophene-2-carboximidamide
CC(C)(O)CNC(=O)c1ccncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4	K49	6-cyclopropyl-n-{4-[(2-hydroxy-2-methylpropyl)carbamoyl]pyridin-3-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
CCn1ncc(c1C)c2nc3c(ncnc3n2C)N4CCC(CC4)N5C(=O)Nc6ncccc56	K4A	1-{1-[8-(1-ethyl-5-methyl-1h-pyrazol-4-yl)-9-methyl-9h-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2h-imidazo[4,5-b]pyridin-2-one
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(C2)Cc3ccccc3	K4B	4-[3-(phenylmethyl)imidazolidin-1-yl]carbonylbenzenesulfonamide
CCCc1nc2ncnn2c(c3ccncc3)c1C(=O)OCC	K4C	ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NC[C@H]2CCCCN2	K4D	flecainide
COc1ccc(Cl)cc1NCC(=O)N[C@H]2CC[C@@H](CC2)N3C(=O)Nc4ccccc34	K4E	n~2~-(5-chloro-2-methoxyphenyl)-n-[trans-4-(2-oxo-2,3-dihydro-1h-benzimidazol-1-yl)cyclohexyl]glycinamide
CC1(C)OC(=O)N([C@H]1c2ccccc2)c3ccc(cc3)C(=O)Nc4cccc5cccnc45	K4F	4-[(4s)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-n-(quinolin-8-yl)benzamide
CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O	K4G	3-oxo-n-[(3s)-2-oxooxolan-3-yl]tetradecanamide
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCCN(CC2)Cc3ccccc3	K4H	4-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzenesulfonamide
CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCC[C@@H](O)C5=N1	K4I	(9~{r})-3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-oxidanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CNC(=O)c1c(oc2cc(N3[C@H](COC3=O)c4ccc(B(O)O)c(F)c4)c(cc12)C5CC5)c6ccc(F)cc6	K4J	(4-{(4s)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid
O[C@@]1(CCN(C1=O)c2ccccc2)C(=O)NCCc3sccc3	K4K	(3~{s})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{n}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
O=C1NC=C(C=C1CCc2ccccc2)c3ccncc3	K4L	5-(2-phenylethyl)[3,4'-bipyridin]-6(1h)-one
CNC(=O)c1c(oc2cc(n3ncnc3c4ccc(B(O)O)c(F)c4)c(cc12)C5CC5)c6ccc(F)cc6	K4M	(4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1h-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid
N[S](=O)(=O)c1ccc(O)cc1	K4N	4-oxidanylbenzenesulfonamide
Cc1cc(NCc2ccccc2F)n3ncnc3n1	K4O	~{n}-[(2-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CNC(=O)c1c(oc2cc(N(c3cc(Cl)c4B(O)OCc4c3)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6	K4P	6-[(7-chloro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-n-methyl-1-benzofuran-3-carboxamide
CCCCCCCC(=O)OC[C@H](N)C=O	K4Q	[(2~{s})-2-azanyl-3-oxidanylidene-propyl] octanoate
N#Cc1n[nH]c2ccccc12	K4R	1h-indazole-3-carbonitrile
CNC(=O)c1c(oc2cc(N(c3ccc(cc3)B(O)O)[S](C)(=O)=O)c(cc12)C4CC4)c5ccc(F)cc5	K4S	(4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid
Cn1nc(cc1C(=O)NC2CC2)c3ccccc3	K4T	~{n}-cyclopropyl-2-methyl-5-phenyl-pyrazole-3-carboxamide
O=C(Nc1scc(CN2CCCCC2)n1)c3nc(cnc3Nc4cncnc4)C5CC5	K4U	6-cyclopropyl-n-{4-[(piperidin-1-yl)methyl]-1,3-thiazol-2-yl}-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
CC(=O)Oc1ccc(cc1)[N+]([O-])=O	K4V	4-nitrophenyl acetate
CC[C@H](CO)Nc1nc(NCc2ccc(O)cc2)c(N=O)c(NC(C)C)n1	K4W	4-[[[5-nitroso-2-[[(2~{r})-1-oxidanylbutan-2-yl]amino]-6-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]phenol
C[C@H]1CCc2nc(SCC(=O)NCC(O)=O)c(C#N)c(c2C1)C(F)(F)F	K4X	2-[2-[[(6~{s})-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoylamino]ethanoic acid
COc1cc(N[S](=O)(=O)c2ccc(N)cc2)ncn1	K4Y	4-amino-n-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)NCC[C@@H]([NH3+])C(=O)Nc5cn(C)c(n5)C(=O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C(=O)Nc8cn(C)c(c8)C(=O)NCCC(=O)NCCC[NH+](C)C	K4Z	3-[3-[[4-[[4-[[4-[[4-[[(2~{r})-2-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoyl]amino]-1-methyl-imidazol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]propanoylamino]propyl-dimethyl-azanium
CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N	K51	4-(6-{[(1s)-1-(hydroxymethyl)-2-methylpropyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzonitrile
C[C@@H](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)[S](=O)(=O)NC(C)=O	K52	~{n}-[(1~{r})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccccc3O)[S](=O)(=O)c4ccc5OCOc5c4	K53	(5s)-n-{(1s,2r)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-3-(2-hydroxyphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccccc3C(F)(F)F)[S](=O)(=O)c4ccc5ncsc5c4	K54	(5s)-n-{(1s,2r)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide
CCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2F)C(F)(F)F	K55	(2s)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic acid
COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5NC4=O)c2cc1OC	K56	3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-dihydroquinazolin-2-one
Cc1c(O)cccc1C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)NC(C)(C)C	K57	(4r)-n-tert-butyl-3-{(2s,3s)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazoli dine-4-carboxamide
C[C@@H](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)C(O)=O	K58	4-[(1~{r})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N)(=O)=O)nc5ccsc25)C#N	K5A	4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide
OC[C@H]1O[C@@H](CC(=O)C(O)=O)[C@@H](O)[C@@H]1O	K5B	4,7-anhydro-3-deoxy-d-gluco-oct-2-ulosonic acid
Cc1cc(\C=C\C#N)cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N)(=O)=O)nc5ccsc25	K5C	4-({4-[(4-{4-[(e)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide
O[C@@H]1[C@@H](C[C@@H]2C[C@H]12)NC(=O)COc3cccc(Br)c3	K5D	2-(3-bromophenoxy)-n-[(1s,2s,3r,5s)-2-hydroxybicyclo[3.1.0]hexan-3-yl]acetamide
O[C@@H]1CCCC2=C1[C@@H](NC(=S)N2)c3cccc(O)c3	K5E	(4s,5r)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1h)-thione
CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4	K5F	n~4~,n~4~,1-trimethyl-n~5~-[(4r)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1h-pyrazole-4,5-dicarboxamide
Brc1cccc(OCCCC(=O)N[C@H]2CCSC2=O)c1	K5G	4-(3-bromophenoxy)-n-[(3s)-2-oxothiolan-3-yl]butanamide
N[C@@H](CSCC(O)(O)C(F)(F)F)C(O)=O	K5H	(2~{r})-2-azanyl-3-[3,3,3-tris(fluoranyl)-2,2-bis(oxidanyl)propyl]sulfanyl-propanoic acid
OC(=O)C(Sc1nc(cc(c1C#N)C(F)(F)F)c2sccc2)c3ccccc3	K5I	2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid
C[S](=O)(=O)c1cccc(OCCCC(=O)N[C@@H]2C[C@H]3C[C@H]3C2=O)c1	K5J	4-[3-(methylsulfonyl)phenoxy]-n-[(1r,3r,5r)-2-oxobicyclo[3.1.0]hexan-3-yl]butanamide
Cn1c(cc2c(Cl)c(Cl)c(C)cc12)C(=O)N[C@H](CO)c3ccc(cc3)[S](=O)(=O)CC(O)=O	K5K	2-[4-[(1~{s})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid
N[C@H](COC(=O)CC(O)=O)C(O)=O	K5L	(2~{r})-2-azanyl-3-(3-oxidanyl-3-oxidanylidene-propanoyl)oxy-propanoic acid
C[S](=O)(=O)c1cccc(OCCCC(=O)N[C@H]2C[C@@H]3C[C@@H]3C2=O)c1	K5M	4-[3-(methylsulfonyl)phenoxy]-n-[(1s,3s,5s)-2-oxobicyclo[3.1.0]hexan-3-yl]butanamide
C[C@@H](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)C(=O)N[S](C)(=O)=O	K5N	2-methyl-~{n}-[(1~{r})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide
CNc1nc(NC2CCN(CC2)Cc3ccc4n(C[C@H](C)N5CCN(CC5)[S](C)(=O)=O)c(cc4c3C)C#N)c6cc(CC(F)(F)F)sc6n1	K5O	ziftomenib
COc1ccc(cc1)[C@@H]2[C@@H](C(O)=O)c3ccccc3C(=O)N2c4ccc(cc4)C(C)(C)C	K5P	(3s,4s)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
O\N=C\1Cc2ccccc2C\1=C\c3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O	K5Q	(2s)-6-[(e)-[(2e)-2-hydroxyimino-3h-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CN(C)C(=O)c1ccncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4	K5R	6-cyclopropyl-n-[4-(dimethylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
CC(C)(C)c1ccc(cc1Cl)N2[C@@H]([C@@H](CC(O)=O)c3ccc(F)cc3C2=O)c4ccc5OCCOc5c4	K5S	[(3s,4s)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid
C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@H](C)C(O)=O)C(N)=O	K5T	(2~{r})-2-[[(2~{s})-2-[[(4~{r})-5-azanyl-4-[[(2~{s})-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-6-[2-[2-[2-[2-(2-azanylethanoylamino)ethanoylamino]ethanoylamino]ethanoylamino]ethanoylamino]hexanoyl]amino]propanoic acid
Clc1ccccc1Nc2scc(n2)C(=O)NCc3ccccn3	K5U	2-[(2-chlorophenyl)amino]-~{n}-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
Nc1cccc(O)c1	K5V	3-aminophenol
N[S](=O)(=O)c1cccc(F)c1F	K5W	2,3-bis(fluoranyl)benzenesulfonamide
C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O	K5X	[(2~{r},3~{r},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCCCc2ccccc2	K5Y	salmeterol
NCCCc1sc(cc1c2ccccc2)C(N)=N	K5Z	5-(3-azanylpropyl)-4-phenyl-thiophene-2-carboximidamide
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(F)(F)F)[S](=O)(=O)c4ccc5OCOc5c4	K60	5s)-n-[(1s,2r)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[3-(tr ifluoromethyl)phenyl]-5-oxazolidinecarboxamide
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(C)=O)[S](=O)(=O)c4ccc5OCOc5c4	K62	(5s)-3-(3-acetylphenyl)-n-[(1s,2r)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)pr opyl]-2-oxo-5-oxazolidinecarboxamide
CCOc1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(N[C@H](C)C(O)=O)c3C#N	K63	n-[3-cyano-2-(2'-ethoxy[1,1'-biphenyl]-4-yl)-6-fluoroquinolin-4-yl]-d-alanine
Cc1ccccc1CNC(=O)[C@H]2N(CSC2(C)C)[C@H](O)C(=O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4C	K64	3-[2-hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenyl-butyryl]-5,5-dimethyl-thiazolidine-4-carboxylic acid 2-methyl-benzylamide
NC(=N)c1scc(c1)c2ccccc2NC(=O)C=C	K65	~{n}-[2-(5-carbamimidoylthiophen-3-yl)phenyl]prop-2-enamide
CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CC(O)=O	K66	[4,5,6,7-tetrabromo-2-(dimethylamino)-1h-benzimidazol-1-yl]acetic acid
CCOc1ccc(cc1)[S](=O)(=O)Nc2cc(CC(C)=O)c(N[S](=O)(=O)c3ccc(OCC)cc3)c4ccccc24	K67	n,n'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide)
OC(=O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c12	K68	(4,5,6,7-tetrabromo-1h-benzimidazol-1-yl)acetic acid
CN1C(=O)N(C)c2cc(Nc3cc(ncn3)N4CCOCC4)ccc12	K69	1,3-dimethyl-5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzimidazol-2-one
NC(=N)c1sc2c(cccc2c3cccc(N)n3)c1	K6B	7-(6-azanylpyridin-2-yl)-1-benzothiophene-2-carboximidamide
COc1ccc(OC)c(c1)c2ccc(cn2)c3cn(CCc4ccc(cc4)C(=O)N(C)C)nn3	K6C	4-(2-{(4m)-4-[(6m)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1h-1,2,3-triazol-1-yl}ethyl)-n,n-dimethylbenzamide
Cc1nc2ccc(Cl)cc2nc1C	K6F	6-chloro-2,3-dimethylquinoxaline
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P](O)(=O)OCC[N](C)(C)C	K6G	[(2~{r})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] hexadecanoate
OC(=O)[C@@H](Cl)[C@@H]1OC(=O)C=C1	K6H	(2s)-2-chloranyl-2-[(2r)-5-oxidanylidene-2h-furan-2-yl]ethanoic acid
CC(C)CCN1C(=O)c2nccnc2N=C1SCC(=O)Nc3ccccc3F	K6I	~{n}-(2-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxidanylidene-pteridin-2-yl]sulfanyl-ethanamide
COc1nnc2ccc(nn12)N(C)CCOc3ccc(cc3)C4CCN(CC4)c5ccc6nnc(OC)n6n5	K6K	3-methoxy-n-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-n-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CCCCCCc1ccccc1CCCCC(=O)N[C@H](CO)CO[P](O)(O)=O	K6L	[(2~{r})-2-[5-(2-hexylphenyl)pentanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate
CC(C)(C)NCCCNC(=O)c1cccc(c1)C(F)(F)F	K6M	n-[3-(tert-butylamino)propyl]-3-(trifluoromethyl)benzamide
Cc1cn(nc1N)c2cccc3cc(sc23)C(N)=N	K6N	7-(3-azanyl-4-methyl-pyrazol-1-yl)-1-benzothiophene-2-carboximidamide
CCOC(=O)NC(=S)Nc1cc(NC(=O)c2n(C)ncc2C(=O)N3CCC3)cc(C)n1	K6O	ethyl [(4-{[4-(azetidine-1-carbonyl)-1-methyl-1h-pyrazole-5-carbonyl]amino}-6-methylpyridin-2-yl)carbamothioyl]carbamate
CC(C)(C)NCCCNC(=O)c1cccc(I)c1	K6P	n-[3-(tert-butylamino)propyl]-3-iodobenzamide
C\C=C\N1CCC(CC1)\C=C\c2ccc(F)cc2	K6Q	4-[(~{e})-2-(4-fluorophenyl)ethenyl]-1-[(~{e})-prop-1-enyl]piperidine
Clc1nccc(NCc2ccccc2)c1C#N	K6R	2-chloranyl-4-[(phenylmethyl)amino]pyridine-3-carbonitrile
CC(C)c1cccc(c1)C(=O)NCCCNC(C)(C)C	K6S	n-[3-(tert-butylamino)propyl]-3-(propan-2-yl)benzamide
NC(=N)c1sc(Nc2cccc(N)c2)c(c1)c3ccccc3	K6T	5-[(3-aminophenyl)amino]-4-phenyl-thiophene-2-carboximidamide
COc1ccccc1c2ocnn2	K6U	(2m)-2-(2-methoxyphenyl)-1,3,4-oxadiazole
CCCC(=O)N[C@@H](C)CO	K6V	n-[(2s)-1-hydroxypropan-2-yl]butanamide
NC(=N)c1sc(Cc2ccccc2)c(c1)c3ccccc3	K6W	4-phenyl-5-(phenylmethyl)thiophene-2-carboximidamide
Brc1n[nH]c2c(Br)c(Br)c(Br)c(Br)c12	K6X	3,4,5,6,7-pentabromo-1h-indazole
CNC(=O)c1n2C3CC(C3)c4cc(F)c(cc4c2nc1C(N)=O)C#C[C@@](C)(O)c5cc(C)on5	K6Y	(5s,7s)-9-fluoro-10-[(3r)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-n~3~-methyl-6,7-dihydro-5h-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide
NC(=N)c1sc(Nc2ccccc2)c(c1)c3ccccc3	K6Z	4-phenyl-5-phenylazanyl-thiophene-2-carboximidamide
ONC(=O)c1ccc(C[N+]2=C3C=CC=CC3=[SH]c4cccnc24)cc1	K70	10-{[4-(hydroxycarbamoyl)phenyl]methyl}-5lambda~4~-pyrido[3,2-b][1,4]benzothiazin-10-ium
CO[C@@H]1C[C@@](O)(O[C@H]([C@H](O)CO)[C@@H]1O)C(O)=O	K71	3-deoxy-4-o-methyl-alpha-d-manno-oct-2-ulopyranosonic acid
C\C=C\N1CCC(CC1)\C=C\c2ccc(cc2)C(F)(F)F	K72	1-[(~{e})-prop-1-enyl]-4-[(~{e})-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidine
NCc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3)cc1	K73	(2~{s})-~{n}-[[4-(aminomethyl)phenyl]methyl]-1-[(2~{r})-2-azanyl-3-phenyl-propanoyl]pyrrolidine-2-carboxamide
CNC(=O)CSc1nc2c(Br)c(Br)c(Br)c(Br)c2n1C	K74	n-methyl-2-[(4,5,6,7-tetrabromo-1-methyl-1h-benzimidazol-2-yl)sulfanyl]acetamide
CNc1[nH]c2cc3N=C(N)N[C@H](C#CC)c3cc2n1	K75	(8~{r})-~{n}2-methyl-8-prop-1-ynyl-7,8-dihydro-3~{h}-imidazo[4,5-g]quinazoline-2,6-diamine
FC1(F)CN(C1)C(=O)\C=C\n2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F	K76	(2e)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1h-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CC(C)(C)c1cc(Br)c(O)c(CNCCCc2ccccc2)c1	K78	2-bromo-4-tert-butyl-6-{[(3-phenylpropyl)amino]methyl}phenol
Fc1ccc(n2nccc2C3=NN(C=CC3=O)c4cccc(OC(F)(F)F)c4)c(F)c1	K79	3-[1-(2,4-difluorophenyl)-1h-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1h)-one
OC(=O)c1ncc(O)nc1C(O)=O	K7A	5-hydroxypyrazine-2,3-dicarboxylic acid
COCC1(CCCC1)c2nc(C3CCCC3)c(C)c(c4ccc(F)cc4)c2c5[nH]nnn5	K7C	(5p)-2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1h-tetrazol-5-yl)pyridine
OC(=O)C1=CNc2c(cccc2c3ccccc3)C1=O	K7D	4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid
S[Cu][S]([Cu])([Cu])[Cu]	K7E	sulfanyl-(tricuprio-$l^{4}-sulfanyl)copper
Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)C(N)=O)ncc2c5ccncc5)C#N	K7F	4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide
Clc1ccccc1C(=O)/C(C#N)=C2/NC(=CS2)c3ccccc3	K7G	thiapronil
CNc1[nH]c2cc3N=C(N)NCc3cc2n1	K7H	~{n}2-methyl-7,8-dihydro-3~{h}-imidazo[4,5-g]quinazoline-2,6-diamine
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](C)O	K7I	l-alanyl-n-[(1s,2r)-1-benzyl-2-hydroxypropyl]-l-alaninamide
C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CCl	K7J	n-(3-carboxypropanoyl)-l-alanyl-l-alanyl-n-[(2s,3s)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-l-prolinamide
CCCCCC[P@](=O)(OC[C@H](N)C(O)=O)Oc1cccnc1c2ncccc2O	K7K	2-azanyl-3-[hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphoryl]oxy-propanal
Oc1cc(O)n2ccnc2n1	K7L	(4s)-imidazo[1,2-a]pyrimidine-5,7-diol
C[C@H](Cc1ccccc1)NO	K7M	(2r)-n-hydroxy-1-phenylpropan-2-amine
NCCn1cnc(c1)c2sc(cc2c3ccccc3)C(N)=N	K7N	5-[1-(2-azanylethyl)imidazol-4-yl]-4-phenyl-thiophene-2-carboximidamide
Cc1ccc2nc(CCc3nn4c(C)c(Cl)cc(Cl)c4n3)[nH]c2c1C	K7O	(4r)-6,8-dichloro-2-[2-(6,7-dimethyl-1h-benzimidazol-2-yl)ethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyridine
N[S](=O)(=O)c1ccc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	K7P	4-[(2~{s},3~{r},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylbenzenesulfonamide
COc1ccc(C(=O)NCCN)c2cc(sc12)C(N)=N	K7Q	~{n}-(2-azanylethyl)-2-carbamimidoyl-7-methoxy-1-benzothiophene-4-carboxamide
O=C(Cc1cscc1)N2CCC[C@@H](C2)c3[nH]nc4ncccc34	K7R	1-[(3~{s})-3-(2~{h}-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-yl-ethanone
CN1C(=O)Nc2cc(ccc12)c3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C	K7S	n-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1h-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
Cc1cc(N)nc(c1)C#CCN2CC(F)(F)C2	K7U	6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
O[C@@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	K7V	 neo-inositol pentakisphosphate
CCN(C(=O)COc1nc(C)c(Br)c(c1C#N)C(F)(F)F)c2cccc(C)c2	K7X	2-[5-bromanyl-3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]oxy-~{n}-ethyl-~{n}-(3-methylphenyl)ethanamide
CC(C)[C@H](NC(=O)CCSc1ccc(Cl)cc1)C(O)=O	K7Z	(2~{s})-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methyl-butanoic acid
C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2ccc(C)cc2	K80	(2s,3r,4s,5s)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol
Cc1ccc(NC(=O)c2ccnc(c2)C(F)(F)F)cc1c3cc(OCCO)nc(c3)N4CCOCC4	K81	n-{3-[2-(2-hydroxyethoxy)-6-(morpholin-4-yl)pyridin-4-yl]-4-methylphenyl}-2-(trifluoromethyl)pyridine-4-carboxamide
CCCOc1ccc(CN)cc1Cl	K82	1-(3-chloro-4-propoxyphenyl)methanamine
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cccc(O)c3	K83	3-hydroxy-n-[(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]benzamide
CCCCCCCC\C=C/CCCCCCCC(=O)c1oc(nn1)c2ccccn2	K84	(9z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one
COc1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)OC(C)C)n2	K85	propan-2-yl 3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]-1h-1,2,4-triazol-1-yl}propanoate
COc1ccccc1Oc2c(N[S](=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCO)c4ncccn4	K86	4-tert-butyl-n-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide
COc1ccccc1Oc2c(N[S](=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCC(=O)Nc4c(C)cccc4C)c5ncccn5	K87	3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]oxy-n-(2,6-dimethylphenyl)propanamide
CN(C)[S](=O)(=O)c1ccc2NC(=O)C(=C\c3[nH]c4CCCCc4c3)/c2c1	K88	(3z)-n,n-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1h-indol-2-ylmethylidene)-2,3-dihydro-1h-indole-5-sulfonamide
OC1CCN(CC1)[S](=O)(=O)c2cc(ccc2F)C(=O)Nc3cc(F)c(F)c(F)c3	K89	4-fluoranyl-3-(4-oxidanylpiperidin-1-yl)sulfonyl-~{n}-[3,4,5-tris(fluoranyl)phenyl]benzamide
Brc1cncc(c1)c2n[nH]nn2	K8A	3-bromo-5-(2h-tetrazol-5-yl)pyridine
C\C=C\N1CCC(CC1)CCc2ccc(cc2)C(C)C	K8B	4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(~{e})-prop-1-enyl]piperidine
CSc1nccc(C=O)n1	K8C	2-methylsulfanylpyrimidine-4-carbaldehyde
CNc1ccc(C(O)=O)c(c1)C(O)=O	K8D	4-(methylamino)benzene-1,2-dicarboxylic acid
Cc1cc(N)nc(CCCN2CC(F)(F)C2)c1	K8F	6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine
OC(=O)c1ccc(cc1C(O)=O)[N+]([O-])=O	K8G	4-nitrobenzene-1,2-dicarboxylic acid
Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CN4CCCC45CCNCC5)[C@@H](O)[C@H]3O	K8H	(2~{r},3~{r},4~{s},5~{r})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol
CN(C(=O)[C@@H]1[C@H](O)CCN1c2nc(C)cc(c2C#N)C(F)(F)F)c3cccc(C)c3	K8I	(2~{s},3~{r})-1-[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]-~{n}-methyl-~{n}-(3-methylphenyl)-3-oxidanyl-pyrrolidine-2-carboxamide
OC(=O)c1ccc(F)cc1C(O)=O	K8J	4-fluorobenzene-1,2-dicarboxylic acid
Fc1cc(F)c2NC(=O)[C@H](CCc2c1)NC(=O)c3[nH]nc(Cc4ccccc4)n3	K8K	~{n}-[(3~{s})-7,9-bis(fluoranyl)-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(phenylmethyl)-1~{h}-1,2,4-triazole-5-carboxamide
CC(=O)NCc1scnc1	K8L	n-[(1,3-thiazol-5-yl)methyl]acetamide
Fc1cc(cc(c1)c2ccncc2)C(=O)N3C[C@@H](CC(F)(F)C3)C(=O)Nc4ccc(Cl)cc4	K8M	(3r)-n-(4-chlorophenyl)-5,5-difluoro-1-[3-fluoro-5-(pyridin-4-yl)benzene-1-carbonyl]piperidine-3-carboxamide
Nc1nc2cc(CC[C@H]3C[C@H]([C@H](O)[C@@H]3O)n4ccc5c(N)ncnc45)ccc2cc1Br	K8N	(1~{s},2~{r},3~{s},5~{r})-3-[2-(2-azanyl-3-bromanyl-quinolin-7-yl)ethyl]-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)cyclop entane-1,2-diol
Cc1cc(N)nc(c1)C#CCN2CCC(F)(F)CC2	K8O	6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
C[C@H](N[C@H](O)[C@H](O)CO[P](O)(O)=O)C(=O)C=C	K8P	[(2~{r},3~{r})-2,3-bis(oxidanyl)-3-[[(2~{s})-3-oxidanylidenepent-4-en-2-yl]amino]propyl] dihydrogen phosphate
Brc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C(=O)Nc12	K8Q	4-(4-bromanyl-2-oxidanylidene-3~{h}-benzimidazol-1-yl)-~{n}-(4-iodophenyl)piperidine-1-carboxamide
O=C(NCCCN1CCOCC1)c2csc(Nc3cccc4ccccc34)n2	K8R	~{n}-(3-morpholin-4-ylpropyl)-2-(naphthalen-1-ylamino)-1,3-thiazole-4-carboxamide
FC1(F)C[C@@H](CN(C1)C(=O)c2cccc(c2)c3occc3)C(=O)Nc4ccc(Cl)cc4	K8S	(3s)-n-(4-chlorophenyl)-5,5-difluoro-1-[3-(furan-2-yl)benzene-1-carbonyl]piperidine-3-carboxamide
OC1=CC=CN(CC(=O)NCCc2ccc(cc2)c3ccccc3)C1=O	K8T	2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)-~{n}-[2-(4-phenylphenyl)ethyl]ethanamide
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@@H](O)CO[P](O)(=O)OC[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C\C\C=C\CCCCC)OC(=O)CCCCCCC/C=C/C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC	K8U	[(2~{s})-2-hexadecanoyloxy-3-[[(2~{r})-3-[[(2~{s})-3-[(5~{e},8~{e},11~{z},14~{e})-icosa-5,8,11,14-tetraenoyl]oxy-2-[(9~{e},12~{z})-octadeca-9,12-dienoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-propyl] icosanoate
OC(=O)CCCC(=O)Nc1ccc(C(O)=O)c(c1)C(O)=O	K8V	4-[(4-carboxybutanoyl)amino]benzene-1,2-dicarboxylic acid
Cc1ccc(nc1N)c2cccc3cc(sc23)C(N)=N	K8W	7-(6-azanyl-5-methyl-pyridin-2-yl)-1-benzothiophene-2-carboximidamide
Ic1c(I)c(I)c2nc[nH]c2c1I	K8X	4,5,6,7-tetraiodo-1h-benzimidazole
OC(=O)CCC(=O)Nc1ccc(C(O)=O)c(c1)C(O)=O	K8Y	4-[(3-carboxypropanoyl)amino]benzene-1,2-dicarboxylic acid
CN1CCN(CC1)CC#Cc2cc(C)cc(N)n2	K90	4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine
Oc1ccc(Cl)cc1Oc2ccc(Cl)c3cccnc23	K91	4-chloro-2-[(5-chloroquinolin-8-yl)oxy]phenol
NCCn1cncc1c2sc(cc2c3ccccc3)C(N)=N	K92	5-[3-(2-azanylethyl)imidazol-4-yl]-4-phenyl-thiophene-2-carboximidamide
OC(=O)c1cccc(CN2CCNCCN(CC2)Cc3cccc(n3)C(=O)O[Lu])n1	K93	12-oxidanyl-9,11$l^{3}-dioxa-1$l^{4},19$l^{4},22,27$l^{4},28$l^{4}-pentaza-10$l^{6}-lutetaoctacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,28}.0^{17,27}]octacosa-3,5,7(28),11,13,15,17(27)-heptaen-8-one
CC(C)(C[C@H](N)C(O)=O)C(F)F	K94	4-(difluoromethyl)-l-leucine
CSC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45	K95	(4r)-n-[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-3-[(2s,3s)-2-hydroxy-3-{[s-methyl-n-(phenylacetyl)-l-cysteinyl]ami no}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
O=C(NC[C@@H]1CCCO1)N2CCOCC2	K96	n-{[(2r)-oxolan-2-yl]methyl}morpholine-4-carboxamide
OC(=O)c1ccc2c(CN3CCOCC3)c[nH]c2c1	K97	3-(morpholin-4-ylmethyl)-1h-indole-6-carboxylic acid
OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](F)([C@H](F)[C@H](O)[C@H]1O)C(O)=O	K99	(2r,3r,4r,5r,6s)-2,3-bis(fluoranyl)-4,5-bis(oxidanyl)-6-[(1r,2r)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(N)nc4N	K9A	5-{4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
NCCN[C@H]1CC[C@@H](CC1)CC(=O)N[C@H]2Cc3cccc(C(O)=O)c3O[B-]2(O)O	K9B	(4~{r})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
CNCC#Cc1cc(C)cc(N)n1	K9C	4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN3C(=O)c4cccc5c(ccc(C3=O)c45)N6CCc7ccccc7C6	K9D	5-[(3~{a}~{s},4~{s},6~{a}~{r})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{n}-[2-[6-(3,4-dihydro-1~{h}-isoquinolin-2-yl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]pentanamide
Cc1ncc(CO[P](O)(O)=O)c(C=NC(CO)(CO)CO)c1O	K9E	[4-[[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]methyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
Cn1cc(nc1CCc2cccc3nccnc23)c4ccccc4	K9F	5-[2-(1-methyl-4-phenyl-1h-imidazol-2-yl)ethyl]quinoxaline
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	K9G	[(2~{r})-1-hexadecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] octadec-9-enoate
CCCCCCCCCCOc1cncc(CC([P](O)(O)=O)[P](O)(O)=O)c1	K9H	{2-[5-(decyloxy)pyridin-3-yl]ethane-1,1-diyl}bis(phosphonic acid)
CC[C@@H](CO)\C=C(\C)[C@@H]1C[C@H](C[C@H](O)C(C)(C)c2cccc(C[C@@H](O)[C@H](O)C(=O)O1)c2)OC	K9I	(3r,4s,7s,9s,11s)-3,4,11-trihydroxy-7-((r,z)-4-(hydroxymethyl)hex-2-en-2-yl)-9-methoxy-12,12-dimethyl-6-oxa-1(1,3)-benzenacyclododecaphan-5-one
CCC(=O)N1CCN(CC1)c2nc(O[C@H](C)CN(C)C)nc3CN(CCc23)c4cc(O)cc5ccccc45	K9J	1-{4-[2-{[(2r)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
NCCN[C@@H]1CC[C@H](CC1)CC2=N[C@H]3Cc4cccc(C(O)=O)c4O[B-]3(O)O2	K9K	(10ar)-2-(((1r,4r)-4-((2-aminoethyl)amino)cyclohexyl)methyl)-6-carboxy-4-hydroxy-4,10a-dihydro-10h-benzo[5,6][1,2]oxaborinino[2,3-b][1,4,2]oxazaborol-4-uide
Fc1cccc(C[C@H]2C[C@@H]2NCCc3ccnc(n3)n4ccnc4)c1	K9L	(1s,2s)-2-(3-fluorobenzyl)-n-{2-[2-(1h-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine
CCC(=O)N1CCN(CC1)c2ncnc3CN(CCc23)c4cccc5ccccc45	K9M	1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
Cc1csc(CNC(=O)C2CCC2)n1	K9N	n-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutanecarboxamide
CC(C)Cn1ncc(Cl)c1C(=O)Nc2ccc3nc([nH]c3c2)c4ccccc4	K9O	4-chloro-1-(2-methylpropyl)-n-(2-phenyl-1h-benzimidazol-6-yl)-1h-pyrazole-5-carboxamide
CCCCCC(=O)N1C[C@@H](C)c2c1cc(O)c3ccccc23	K9P	1-[(1s)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one
NC[C@H](Cc1ccc(cc1)c2ccccc2)NC(=O)[C@@H]3C[C@@H](O)CN3	K9Q	(2~{s},4~{r})-~{n}-[(2~{s})-1-azanyl-3-(4-phenylphenyl)propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide
SCc1cc(CS)cc(c1)[C@H]2C(=O)C[C@@H](NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)C2=O	K9R	5-[(3~{a}~{s},4~{s},6~{a}~{r})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{n}-[(1~{r},3~{s})-3-[3,5-bis(sulfanylmethyl)phenyl]-2,4-bis(oxidanylidene)cyclopentyl]pentanamide
NCc1csc2ccccc12	K9S	1-(1-benzothiophen-3-yl)methanamine
CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO[P](O)(O)=O	K9T	2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate
FC(F)(F)CCNC(=O)[C@@H]1CN(CCN1C(=O)C2=CC(=O)Nc3ccccc23)c4ccc(Cl)c(Cl)c4	K9U	(2s)-4-(3,4-dichlorophenyl)-1-[(2-oxidanylidene-1h-quinolin-4-yl)carbonyl]-n-[3,3,3-tris(fluoranyl)propyl]piperazine-2-carboxamide
Fc1cccc(F)c1CO[C@@H]2CC[C@@H](CC2)NC(=O)NCCCc3ccccc3	K9V	n-{cis-4-[(2,6-difluorophenyl)methoxy]cyclohexyl}-n'-(3-phenylpropyl)urea
NC[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3CCCN3	K9W	(2~{s})-~{n}-[(2~{s})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide
Cn1nc(C)c(Br)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4	K9X	4-bromo-1,3-dimethyl-n-[(4r)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1h-pyrazole-5-carboxamide
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(cc3)n4cnc5c(N)ncnc45)C(C)(C)C	K9Y	1-[4-(6-amino-9h-purin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]urea
NC[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3C[C@H](O)CN3	K9Z	(2~{s},4~{s})-~{n}-[(2~{s})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide
CN(Cc1ccc2OCOc2c1)C3=Nc4n(ncc4C(=O)N3)C(C)(C)C	KA0	6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-~{tert}-butyl-5~{h}-pyrazolo[3,4-d]pyrimidin-4-one
CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO	KA2	2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol
COC1CCN(CC1)C(=O)NCC2CC2	KA3	n-(cyclopropylmethyl)-4-methoxypiperidine-1-carboxamide
Nc1ncc(cn1)C#Cc2c(F)ccc(N[S](=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F	KA4	n-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-2,5-dichloro-3-(hydroxymethyl)benzene-1-sulfonamide
COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2Cl)c1	KA5	5-chloro-n~6~-(2,5-dimethoxybenzyl)quinazoline-2,4,6-triamine
Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3ccn4nc(nc4c3)N5CCCC5	KA6	1-methyl-4-(morpholine-4-carbonyl)-n-[(4s)-2-(pyrrolidin-1-yl)[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1h-pyrazole-5-carboxamide
COc1ncc(Cl)cc1[S](=O)(=O)Nc2ccc(F)c(C#Cc3cnc(N)nc3)c2F	KA7	n-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-5-chloro-2-methoxypyridine-3-sulfonamide
NC[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3C[C@H](F)CN3	KA8	(2~{s},4~{s})-~{n}-[(2~{s})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
CN1C(=O)N(C)c2cc(Nc3cc(SCc4ccccc4)ncn3)ccc12	KA9	1,3-dimethyl-5-[[6-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]benzimidazol-2-one
NCCCC[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	KAA	5'-o-[(l-lysylamino)sulfonyl]adenosine
CO[C@H]1C/C=C/c2occ(n2)c3occ(n3)c4occ(n4)[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](C)C[C@@H](CC(=O)O[C@@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\C=C\N(C)CO)[C@@H]1C)O[C@H](N)O	KAB	kabiramide c
OC(=O)CCCNC(=O)c1ccccc1	KAC	4-(benzoylamino)butanoic acid
Clc1ccc(cc1Cl)N2CCN([C@@H](CN3CCOCC3)C2)C(=O)C4=CC(=O)Nc5ccccc45	KAE	4-[(2~{s})-4-(3,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]carbonyl-1~{h}-quinolin-2-one
OC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(O)(O)[C@H](Cc2ccccc2)NC(=O)c3ccccc3	KAF	n-{(5s)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-l-phenylalanine
C[C@@H](CC=O)NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	KAG	2'-deoxy-n-[(1s)-1-methyl-3-oxopropyl]guanosine 5'-phosphate
C[C@@H](N)[C@H](O)CCC(O)=O	KAH	5-amino-4-hydroxyhexanoic acid
CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O	KAI	3-(carboxymethyl)-4-isopropenylproline
NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)C[C@H]3O)c2N1	KAK	3'-deoxy-guanosine-5'-monophosphate
C[C@@H](C\C=C\C=C/CCC(=C)C[C@@H](C)C\C(C)=C\C(O)=O)CC(=O)C[C@@H](O)CNC(=O)[C@H](C)[C@@H](C)OC(N)=O	KAL	kalimantacin
C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(=O)CCCCCC(O)=O	KAM	n-[7-keto-8-aminopelargonic acid]-[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-yl-methane]
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	KAN	kanamycin a
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(cc3)c4cccnc4)C(C)(C)C	KAO	1-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]-3-[4-(pyridin-3-yl)phenyl]urea
C[C@H](N)C(=O)CCCCCC(O)=O	KAP	7-keto-8-aminopelargonic acid
CS[C@@H]1CN[C@@H](C1)C(=O)N[C@H](CN)Cc2ccc(cc2)c3ccc(cc3)C#N	KAQ	(2~{s},4~{s})-~{n}-[(2~{s})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-methylsulfanyl-pyrrolidine-2-carboxamide
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@@]8(C[C@]9(CC)C=CCN%10CC[C@]67[C@H]9%10)OC(=O)N(CCCl)C8=O)C1	KAR	3"-(beta-chloroethyl)-2",4"-dioxo-3, 5"-spiro-oxazolidino-4-deacetoxy-vinblastine
OB(Cn1cc(nn1)c2cccc(c2)C(O)=O)O[P](O)(O)=O	KAS	3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1h-1,2,3-triazol-4-yl)benzoic acid
O=C(N1CCN(CC1)c2ccccc2)n3ccnn3	KAT	(4-phenylpiperazin-1-yl)(1h-1,2,3-triazol-1-yl)methanone
Cn1cc(c2ccncc2)c(n1)C(=O)N[C@@H]3CCN(C3)c4ccc(Cl)cn4	KAU	n-[(3r)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-1-methyl-4-(pyridin-4-yl)-1h-pyrazole-3-carboxamide
Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4cc(NC(=O)C5CC5)ncn4)ccc13	KAV	n-{6-[(1-methyl-2-{[4-(trifluoromethyl)phenyl]amino}-1h-benzimidazol-5-yl)oxy]pyrimidin-4-yl}cyclopropanecarboxamide
OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(O)(O)[C@H](Cc3ccccc3)NC(=O)c4ccccc4	KAW	n-{(5s)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-l-tryptophan
Nc1ncnc2n(cnc12)[C@H]3C[C@@H]4O[P](O)(=O)OC[C@H]5C[C@H]([C@H](F)[C@@H]5O[P](O)(=O)OC[C@H]4O3)n6cnc7c(N)ncnc67	KAX	9-[(1~{r},6~{r},8~{r},10~{s},15~{r},17~{r},18~{s})-8-(6-aminopurin-9-yl)-18-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine
Cc1ccc(C(O)=O)c(c1)C(O)=O	KAY	4-methylbenzene-1,2-dicarboxylic acid
CN1CCN(CC1)Cc2ccc(cc2)c3cccc(c3)C(=O)Nc4ccccc4CC(O)=O	KAZ	2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
Cc1cc(O)cc2c1CC(=C2c3ccccc3)c4ccc(O)cc4	KB0	2-(4-hydroxyphenyl)-7-methyl-3-phenyl-1h-inden-5-ol
N[C@@H](CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)Cc4ccc(F)cc4)C(O)=O	KB1	5'-{[(3s)-3-amino-3-carboxypropyl][(4-fluorophenyl)methyl]amino}-5'-deoxyadenosine
CCCC[C@H](n1cc(nn1)[C@@](C)(NCc2ccc3ncccc3c2)C(C)C)C(C)=O	KB2	(3s)-3-(4-{(1s)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)amino]propyl}-1h-1,2,3-triazol-1-yl)heptan-2-one
COc1ccccc1c2oc(N)nn2	KB3	(5m)-5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-amine
COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4cccnc34	KB4	4-(2-chloropyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1h)-one
Nc1ncnc2[nH]c(S)nc12	KB5	6-azanyl-9~{h}-purine-8-thiol
Cc1oc(nc1CCOc2cc3ccccc3cn2)c4ccc(F)cc4	KB6	3-{2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}isoquinoline
CCNC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N	KB7	5'-o-(ethylcarbamoyl)guanosine
Cc1ccc2nc(cc(N3CCNCC3)c2c1)C(F)(F)F	KB8	6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
CCCC(=O)c1cc2cc(ccc2n1CCC3CCNCC3)c4ccncc4	KB9	1-[1-(2-piperidin-4-ylethyl)-5-pyridin-4-yl-indol-2-yl]butan-1-one
C[C@@H]1O[C@@H](OCCn2ccnn2)[C@@H](O)[C@H](O)[C@@H]1O	KBA	2-(1h-1,2,3-triazol-1-yl)ethyl 6-deoxy-alpha-l-galactopyranoside
N[S](=O)(=O)c1cc(F)ccc1F	KBB	2,5-bis(fluoranyl)benzenesulfonamide
CO[C@]1(CO[P](O)(O)=O)O[C@H](C[C@@H]1O)N2C=CC(=O)NC2=O	KBC	[(2~{r},3~{s},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](COC(=O)NCc4ccccc4)[C@@H](O)[C@H]3O	KBD	5'-o-(benzylcarbamoyl)guanosine
NCCC[C@H](N)CC(O)=O	KBE	beta-lysine
Oc1cc2ccccc2cc1C(=O)NC[C@H]3CCCO3	KBF	3-oxidanyl-~{n}-[[(2~{r})-oxolan-2-yl]methyl]naphthalene-2-carboxamide
OC[C@H]1O[C@@H](O)C(=O)[C@@H](O)[C@@H]1O	KBG	beta-d-arabino-hexopyranos-2-ulose
OC(=O)c1ccc(c2ccc(F)cc2)c(c1)[S](F)(=O)=O	KBH	4-(4-fluorophenyl)-3-fluorosulfonyl-benzoic acid
O[C@@H]1CC[C@H](CC1)Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]5CCOC5)c3n2	KBI	trans-4-({9-[(3s)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9h-purin-2-yl}amino)cyclohexanol
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](COC(=O)NCCc4ccccc4)[C@@H](O)[C@H]3O	KBJ	5'-o-[(2-phenylethyl)carbamoyl]guanosine
COc1ccc(cc1)[C@H](OCC(=O)N(C)O)[P](O)(O)=O	KBK	[(r)-{2-[hydroxy(methyl)amino]-2-oxoethoxy}(4-methoxyphenyl)methyl]phosphonic acid
CC1=CC(=O)C(=NN1c2cccc(OC(F)(F)F)c2)c3ccnn3c4ccccc4	KBL	6-methyl-3-(1-phenyl-1h-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1h)-one
COc1ccc2oc(cc2c1)C(=O)c3ccc(Cl)cc3	KBM	(4-chlorophenyl)(5-methoxy-1-benzofuran-2-yl)methanone
FC(F)(F)c1nc(S)c2nc[nH]c2n1	KBN	2-(trifluoromethyl)-9~{h}-purine-6-thiol
CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3cccc4cccnc34)c1	KBO	2-ethyl-2-methanoyl-~{n}-[3-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide
CCCCCCC[C@@H](O)CC(=O)SCCNC(C)=O	KBP	s-[2-(acetylamino)ethyl] (3r)-3-hydroxydecanethioate
O=C1NC(=S)Nc2[nH]ccc12	KBQ	2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CC[C@@H](C)OC(=O)N1CCCC[C@H]1CCO	KBR	icaridin
COc1ccc(Sc2ccc(cc2C(O)=O)[S](=O)(=O)N(C)C(C)C)cc1	KBS	2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid
CCCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C	KBT	3-{[3-butyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile
Clc1cccc2[nH]cnc12	KBU	4-chloro-1h-benzimidazole
CC(C)(C)c1ccc(C[C@@H](N)CC(O)=O)cc1	KBV	(3r)-3-amino-4-(4-tert-butylphenyl)butanoic acid
[Re]O[Re]1O[Re]O[Re]O1.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O	KBW	re4(mu3-oh)4(co)12
COc1ccc(Sc2ccc(cc2C(=O)N[C@@H](CC(=O)NCC(O)=O)Cc3ccc(cc3)C(C)(C)C)[S](=O)(=O)N(C)C(C)C)cc1	KBY	n-[(3r)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine
N[S](=O)(=O)c1ccc(cc1)C#N	KBZ	4-cyanobenzenesulfonamide
Brc1ccc2[nH]cc(CC#N)c2c1	KC0	2-(5-bromanyl-1~{h}-indol-3-yl)ethanenitrile
CCC\1=C(C)C/2=NC\1=C\c3n4[Mg][N@]/5\C(=C/C6=NC(=C\7[C@@H](C(=O)OC)C(=O)c(c3C)c4\7)/C(=C6C)/C=C/C(O)=O)C(=C(C=C)C/5=C/2)C	KC1	chlorophyll c1
COC(=O)[C@H]1C(=O)c2c(C)c3/C=C/4N=C(/C=C5\[N@]\6[Mg]n3c2/C1=C/7N=C(\C=C\6C(=C5C=C)C)C(=C/7/C=C/C(O)=O)C)C(=C/4C=C)C	KC2	chlorophyll c2
CC1CCN(CC1)c2ccc3nnc(C)n3n2	KC3	3-methyl-6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CNC(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1	KC4	n-methyl-4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzamide
COc1ccc(N\C=C2/C(=O)CCc3c2oc4cc(Cl)c(O)c(Cl)c34)cc1	KC5	(4~{z})-7,9-bis(chloranyl)-4-[[(4-methoxyphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one
NCCNC(=O)c1ccnc(c1)c2cc(ccn2)C(O)=O	KC6	4'-[(2-aminoethyl)carbamoyl]-2,2'-bipyridine-4-carboxylic acid
OC[C@H]1C[C@@H](Nc2ncnc3cccc(OCc4ccccc4)c23)[C@H](O)[C@@H]1O	KC7	(1r,2s,3r,5r)-3-((5-(benzyloxy)quinazolin-4-yl)amino)-5-(hydroxymethyl)cyclopentane-1,2-diol
C[C@@]1(CNC(=O)N1)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3	KC8	2-[4-[(4~{s})-4-methyl-2-oxidanylidene-imidazolidin-4-yl]phenyl]-3~{h}-quinazolin-4-one
Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cccc(c3)c4oc5ccccc5n4	KC9	4-(azetidine-1-carbonyl)-n-[3-(1,3-benzoxazol-2-yl)phenyl]-1-methyl-1h-pyrazole-5-carboxamide
COC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c3ccccc13)C(C)(C)C	KCA	methyl n-{1-[(4-fluorophenyl)methyl]-1h-indazole-3-carbonyl}-3-methyl-l-valinate
COc1ccc([C@H]2C[C@H](Nc3ncnn23)c4ccc(Cl)cc4)c(OC)c1OC	KCB	(5~{s},7~{r})-5-(4-chlorophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CNc1cnc2ccccc2n1	KCC	n-methylquinoxalin-2-amine
CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c2cnc3cc(OC(F)F)ccc3c2	KCD	7-(difluoromethoxy)-n-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
C[C@H](Cc1ccc(cc1)C(C)(C)C)[C@H](NN)c2nnnn2Cc3ccc4OCOc4c3	KCE	[(1~{s},2~{r})-1-[1-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-yl]-3-(4-~{tert}-butylphenyl)-2-methyl-propyl]diazane
CN(C)c1nn2ccc(Br)cc2n1	KCF	4-bromanyl-~{n},~{n}-dimethyl-1$l^{4},7,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-amine
Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O	KCH	2-(5-azanyl-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
C[C@@H](Nc1cncc(c1)c2cnc3ccccn23)c4ccc(nc4)N5CCCC5	KCI	5-imidazo[1,2-a]pyridin-3-yl-~{n}-[(1~{r})-1-(6-pyrrolidin-1-ylpyridin-3-yl)ethyl]pyridin-3-amine
N[C@@H](Cc1cscn1)C(O)=O	KCJ	3-(1,3-thiazol-4-yl)-l-alanine
Cc1nnc2ccc(NCCc3c[nH]c4ccccc34)nn12	KCL	~{n}-[2-(1~{h}-indol-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
N[C@@H](CCCNC(N)=N)[C@H](O)c1sc2ccccc2n1	KCM	n-[(4s,5s)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]guanidine
O=[W]123O[W]456(=O)O[Co@@]78O[W]9%10%11(=O)O[W]%12%13(=O)(O7)O[W]%14%15(=O)(O4)O[W]%16%17(=O)(O5)O[W]%18%19(=O)(O1)O[W]%20(=O)(O2)(O9)O[W]%21%22(=O)(O%18)O[W]%23(=O)(O%10)(O%12)O[W](=O)(O%14)(O%16)(O%21)[O]%22%23[Si@@]([O]8%11%13)([O]3%19%20)[O]6%15%17	KCO	 co-substituted beta-keggin
CC1=C(N[C@@H](SC1)[C@H](NC(=O)Cc2sccc2)C(O)=O)C(O)=O	KCP	2-[carboxy-(2-thiophen-2-yl-acetylamino)-methyl]-5-methyl-3,6-dihydro-2h-[1,3]thiazine-4-carboxylic acid
CC(=O)[C@@H](N)C[C@@H]1CCNC1=O	KCQ	(3s)-3-[(2s)-2-amino-3-oxobutyl]pyrrolidin-2-one
C\C=C\C(=O)NCCCC[C@H](N)C(O)=O	KCR	n-6-crotonyl-l-lysine
SC(S)=S	KCS	carbonotrithioic acid
OC(=O)[C@H]1NC(=O)c2c1c3c([nH]c4ccccc34)c5[nH]c6ccccc6c25	KCT	(5s)-7-oxo-6,7,12,13-tetrahydro-5h-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5-carboxylic acid
CCCn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccc4	KCU	4-chloro-n-(2-phenyl-1h-benzimidazol-5-yl)-1-propyl-1h-pyrazole-5-carboxamide
Sc1nnc(COc2ccc(Cl)cc2)n1CC=C	KCV	5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4h-1,2,4-triazole-3-thiol
N[C@@H](CCCCNC(O)=O)C(O)=O	KCX	lysine nz-carboxylic acid
N[C@H](CCS)C(O)=O	KCY	d-homocysteine
C[C@@H](CNCCc1ccc(O)c(O)c1)c2ccccc2	KCZ	4-[2-[[(2~{r})-2-phenylpropyl]amino]ethyl]benzene-1,2-diol
O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O	KD0	3-deoxy-8-o-phosphono-d-manno-oct-2-ulosonic acid
OC[C@@H](O)[C@H]1O[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O	KD3	3-deoxy-beta-d-manno-oct-2-ulopyranosonic acid
COc1cccc2nc(Cl)c(C)nc12	KD4	2-chloro-5-methoxy-3-methylquinoxaline
OC[C@H]1O[C@H](CC(=O)C(O)=O)[C@@H](O)[C@@H]1O	KD5	4,7-anhydro-3-deoxy-d-manno-oct-2-ulosonic acid
Clc1cc2[nH]ccc2cc1Br	KD6	5-bromanyl-6-chloranyl-1~{h}-indole
CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)c3sc4ccccc4n3	KD7	n-(3-phenylpropanoyl)-3-(1,3-thiazol-4-yl)-l-alanyl-n-[(1s,2s)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-l-valinamide
Cc1nc2NC(=S)NC(=O)c2nc1C	KD8	6,7-dimethyl-2-sulfanylidene-1~{h}-pteridin-4-one
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](OC(=O)c4ccc(cc4)C(=O)c5ccccc5)[C@H]3O	KD9	3'-o-(4-benzoylbenzoyl)adenosine 5'-(tetrahydrogen triphosphate)
OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O	KDA	prop-2-en-1-yl 3-deoxy-alpha-d-manno-oct-2-ulopyranosidonic acid
OC[C@@H](O)[C@@H]1CC=C[C@@](O)(O1)C(O)=O	KDB	3,4,5-trideoxy-alpha-d-erythro-oct-3-en-2-ulopyranosonic acid
CCOc1cc(CSc2[nH]c3c4scnc4ccc3n2)ncc1C	KDC	7-{[(4-ethoxy-5-methylpyridin-2-yl)methyl]sulfanyl}-8h-imidazo[4,5-g][1,3]benzothiazole
OC[C@@H](O)[C@@H]1C[C@@H](O)C=C(O1)C(O)=O	KDD	2,6-anhydro-3,5-dideoxy-d-ribo-oct-2-enonic acid
OC[C@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O	KDE	prop-2-en-1-yl 3-deoxy-beta-l-gulo-oct-2-ulopyranosidonic acid
OC[C@H]1O[C@](O)(C[C@@H]1O)C(O)=O	KDF	3-deoxy-alpha-d-erythro-hex-2-ulofuranosonic acid
OC[C@@H](O)[C@@H](O)CC(=O)C(O)=O	KDG	2-keto-3-deoxygluconate
Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4	KDH	(2r,3r)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-chromen-3-yl 3,4,5-trihydroxybenzoate
COCCCNC(=O)c1nc(cnc1N)c2ccc(cc2)[S](=O)(=O)N3CCN(C)CC3	KDI	3-amino-n-(3-methoxypropyl)-6-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}pyrazine-2-carboxamide
O[P](O)(=O)O[C@H]1[C@H](NC(=O)C(F)(F)[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	KDJ	(1,1-difluoro-2-oxo-2-{[(1s,2r,3s,4s,5r,6s)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]amino}ethyl)phosphonic acid
NC(=N)c1sc(CC2CCNCC2)c(c1)c3ccccc3	KDK	4-phenyl-5-(piperidin-4-ylmethyl)thiophene-2-carboximidamide
CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](O[P](O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@H]1O[P](O)(O)=O	KDL	(2~{r},4~{r},5~{r},6~{r})-6-[(1~{r})-1,2-bis(oxidanyl)ethyl]-2-[(2~{r},4~{r},5~{r},6~{r})-6-[(1~{r})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{r},3~{s},4~{r},5~{r},6~{r})-5-[[(3~{r})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{r},3~{s},4~{r},5~{r},6~{r})-3-oxidanyl-5-[[(3~{r})-3-oxidanyltetradecanoyl]amino]-4-[(3~{r})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{r})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-5-oxidanyl-oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid
OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C[C@H](O)[C@H]1O)C(O)=O	KDM	deamino-alpha-neuraminic acid
OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1O)C(O)=O	KDN	deamino-beta-neuraminic acid
OC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O	KDO	3-deoxy-alpha-d-manno-oct-2-ulopyranosonic acid
O[C@H](CO[P](O)(O)=O)[C@H](O)CC(=O)C(O)=O	KDP	2-keto-deoxy-galactose
OCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3	KDQ	(2~{s})-~{n}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]-1-[2-[(phenylmethyl)sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide
OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C=O	KDR	prop-2-en-1-yl 3-deoxy-alpha-d-manno-octos-2-ulopyranoside
FC(F)(F)Oc1ccc(NC(=O)N2CCC(CC2)Cc3cnc4ccccc4c3)cc1	KDS	4-[(quinolin-3-yl)methyl]-n-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CN(C1=C(N)N(Cc2ccc(Br)cc2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3	KDT	n-(6-amino-1-(4-bromobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-n-methylbenzenesulfonamide
Clc1cccc(n2nnnc2NCc3ccccc3Oc4ccccn4)c1Cl	KDU	(1p)-1-(2,3-dichlorophenyl)-n-({2-[(pyridin-2-yl)oxy]phenyl}methyl)-1h-tetrazol-5-amine
N#Cc1cnc2ccccc2c1	KDV	quinoline-3-carbonitrile
CC(=O)NCCNCc1cc(C)c(OCc2cccc(c2C)c3cccc(COc4cc(OCc5cncc(c5)C#N)c(CNCCNC(C)=O)cc4C)c3C)cc1OCc6cncc(c6)C#N	KDW	~{n}-[2-[[4-[[3-[3-[[4-[(2-acetamidoethylamino)methyl]-5-[(5-cyanopyridin-3-yl)methoxy]-2-methyl-phenoxy]methyl]-2-methyl-phenyl]-2-methyl-phenyl]methoxy]-2-[(5-cyanopyridin-3-yl)methoxy]-5-methyl-phenyl]methylamino]ethyl]ethanamide
COc1cccc2[nH]c3C(=O)NC=Nc3c12	KDX	9-methoxy-3,5-dihydro-4h-pyrimido[5,4-b]indol-4-one
NCCc1cccc2[nH]ccc12	KDY	2-(1h-indol-4-yl)ethan-1-amine
OC(=O)c1cccc2C[C@H](SCc3ccccc3)[B-](O)(O)Oc12	KDZ	(3~{r})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid
NCCCc1cc(Cl)cc(Cl)c1	KE0	3-[3,5-bis(chloranyl)phenyl]propan-1-amine
C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@H]2CN[C@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O	KE1	meropenem, bound form
Cc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)ccc1O	KE2	(3~{s},6~{s})-3-[(4-hydroxyphenyl)methyl]-6-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione
Clc1cccc([C@@H]2NNNN2Cc3cccnc3)c1Cl	KE3	3-{[(5r)-5-(2,3-dichlorophenyl)tetrazolidin-1-yl]methyl}pyridine
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CN)CCC(O)=O)c1O	KE4	(4r)-5-amino-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid
Cc1cc(O)ccc1C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O	KE5	(3~{s},6~{s})-3-[(4-hydroxyphenyl)methyl]-6-[(2-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione
CC(C)n1ccc(NC(=O)c2nc(C)ccc2Nc3cncnc3)n1	KE6	6-methyl-n-[1-(propan-2-yl)-1h-pyrazol-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
C[C@@H](Oc1cc(ccc1Nc2nc3[nH]cc(Cl)c3c(O[C@@H]4CC[C@](C)(O)CC4)n2)C(=O)N(C)C)C(F)(F)F	KE7	4-({5-chloro-4-[(cis-4-hydroxy-4-methylcyclohexyl)oxy]-7h-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-n,n-dimethyl-3-{[(2r)-1,1,1-trifluoropropan-2-yl]oxy}benzamide
Cn1nccc1Nc2nccc(n2)c3sc4c(c3)C(=O)N(CCN5CCOCC5)C4(C)C	KE8	6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c4c(F)cc(\C=C\C(O)=O)cc4F	KE9	(e)-3-(3,5-difluoro-4-((1r,3r)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1h-pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2N=[N+]=[N-]	KEA	2'-azido-2'-deoxycytidine 5'-(dihydrogen phosphate)
Cc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc(C)c1O	KEB	(3~{s},6~{s})-3-[(3,5-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Clc1cc2[nH]cc(CC#N)c2cc1Br	KEC	2-(5-bromanyl-6-chloranyl-1~{h}-indol-3-yl)ethanenitrile
O[P](O)(=O)CC1=CC(=O)Nc2ccccc12	KED	[(2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
ONC(=O)[C@@H]1[C@@H]([C@H]1c2ccc(cc2)c3ocnc3)c4ccccc4	KEE	(1r,2r,3r)-2-[4-(1,3-oxazol-5-yl)phenyl]-n-oxidanyl-3-phenyl-cyclopropane-1-carboxamide
CO\N=C(C(=O)N[C@H]1[C@H]2SC=C(COC(N)=O)[C@@H](N2C1=O)C(O)=O)\c3occc3	KEF	cefuroxime (oct-3-ene form)
O=[W]1234O[W]567(=O)O[W]89(=O)(O1)O[W]%10%11%12(=O)O[W]%13%14(=O)(O2)O[W]%15%16(=O)(O3)O[W]%17%18(=O)(O5)O[W]%19%20(=O)(O6)O[W]%21(=O)(O8)(O%10)O[W]%22%23(=O)(O%19)O[W]%24(=O)(O%15)(O%17)O[W](=O)(O%13)(O%11)(O%22)[O]%12%14[P]([O]479)([O]%16%18%24)[O]%20%21%23	KEG	12-tungstophosphate
Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC2=O)cc1	KEH	(3~{s},6~{s})-3-[(4-hydroxyphenyl)methyl]-6-[(3-iodanyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione
OCCCNCCCc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3	KEI	n-{[(3s,5s,7s)-adamantan-1-yl]methyl}-2-chloro-5-{3-[(3-hydroxypropyl)amino]propyl}benzamide
COc1ccc(Cl)cc1c2nn(C)cc2NC(=O)c3cnn4cccnc34	KEJ	n-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1h-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
C[C@H](\C=C\C(=O)C([O-])=O)C(=O)CCc1ccccc1Cl	KEK	(3e,5r)-8-(2-chlorophenyl)-5-methyl-2,6-dioxooct-3-enoate
C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(O)=O	KEL	n-[(2r)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-l-alanine
C[C@H](\C=C\C(=O)C([O-])=O)C(=O)CC[C@@H]1[C@H]2CC[C@H](O)[C@@]2(C)CCC1=O	KEM	(3e,5r)-8-[(1s,3ar,4r,7as)-1-hydroxy-7a-methyl-5-oxooctahydro-1h-inden-4-yl]-5-methyl-2,6-dioxooct-3-enoate
CN(C)C	KEN	n,n-dimethylmethanamine
NCCC[C@H](N)CC(=O)NCC[C@H](O)C[C@H](N)C(O)=O	KEO	e(r)-beta-lysyl-hydroxylysine
Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)c4cc(Cl)ccc4OC(F)F	KEP	n-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1h-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1	KEQ	(3~{s},6~{s})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
Fc1ccc(F)c(c1)n2nccc2C3=NN(C=CC3=O)c4cccc(OC(F)(F)F)c4	KER	3-[1-(2,5-difluorophenyl)-1h-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1h)-one
FC(F)Oc1ccc(Cl)cc1c2[nH]ncc2NC(=O)c3cnn4cccnc34	KES	n-{5-[5-chloro-2-(difluoromethoxy)phenyl]-1h-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
Cc1[nH+]cc(CO[P](O)(O)=O)c(C=N[C@@H](CC(O)=O)C(O)=O)c1O	KET	2-[(3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethylene)-amino]-succinic acid
N[C@@H]1N[C@H](N)[C@H](CCC[C@H](c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)(O)C(F)(F)F)C(=O)N1	KEU	n-{4-[(1r)-4-[(2r,4r,5s)-2,4-diamino-6-oxohexahydropyrimidin-5-yl]-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]benzoyl}-d-glutamic acid
COc1ccc(Cl)cc1c2nn(C)cc2NC(=O)c3cncc4cn(C)nc34	KEV	n-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1h-pyrazol-4-yl]-2-methyl-2h-pyrazolo[4,3-c]pyridine-7-carboxamide
Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(Cl)c3)NC2=O)cc1	KEW	(3~{s},6~{s})-3-[(3-chloranyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Clc1cc2[nH]cc(Cc3[nH]nnn3)c2cc1Br	KEX	5-bromanyl-6-chloranyl-3-(1~{h}-1,2,3,4-tetrazol-5-ylmethyl)-1~{h}-indole
COc1ccc(Cl)cc1c2nn(C)cc2NC(=O)c3cncc4cn[nH]c34	KEY	n-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1h-pyrazol-4-yl]-1h-pyrazolo[4,3-c]pyridine-7-carboxamide
Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(c3)C#C)NC2=O)cc1	KEZ	3-acetylene dicyclotyrosine
CN1[C@@H](CCC1=O)C(=O)NCc2cccc(c2Cl)C(F)(F)F	KF0	n-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-1-methyl-5-oxo-l-prolinamide
COc1cc2ccccc2cc1c3[nH]ncc3NC(=O)c4cnn5cccnc45	KF1	n-[5-(3-methoxynaphthalen-2-yl)-1h-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CC(C)C[C@H](C[P](O)(=O)[C@@H](N)CCc1ccccc1)C=O	KF2	[(1~{r})-1-azanyl-3-phenyl-propyl]-[(2~{s})-2-methanoyl-4-methyl-pentyl]phosphinic acid
CC(C)(C)c1ncc(Nc2cncnc2)c(n1)C(=O)Nc3cccc(OC(F)(F)F)c3	KF3	2-tert-butyl-5-[(pyrimidin-5-yl)amino]-n-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
COc1cc2[nH]ncc2cc1c3[nH]ncc3NC(=O)c4cnn5cccnc45	KF4	n-[5-(6-methoxy-1h-indazol-5-yl)-1h-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Nc1ncnc2n(cnc12)[C@@H]3CCCCO3	KF5	9-[(2~{s})-oxan-2-yl]purin-6-amine
Clc1cc2[nH]cc(Cc3[nH]ccc3)c2cc1Br	KF6	5-bromanyl-6-chloranyl-3-(1~{h}-pyrrol-2-ylmethyl)-1~{h}-indole
Cc1ccc(cc1)c2sc3ncnc(N[C@H](Cc4ccccc4)[P](O)(O)=O)c3c2	KF7	[(1s)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
O=C(N[C@H]1CCCNC1)c2ccccc2	KF8	n-[(3s)-piperidin-3-yl]benzamide
FC1(F)Oc2cccc(N3C=CC(=O)C(=N3)c4ccnn4c5cccc(c5)C#N)c2O1	KF9	3-{5-[1-(2,2-difluoro-2h-1,3-benzodioxol-4-yl)-4-oxo-1,4-dihydropyridazin-3-yl]-1h-pyrazol-1-yl}benzonitrile
Cc1ccc(cc1)c2sc3ncnc(N[C@@H](Cc4ccccc4)[P](O)(O)=O)c3c2	KFA	[(1r)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
NCCCCC(O)=O	KFB	5-aminovaleric acid
Cc1ccc2nc(cc(Nc3ccccc3)c2c1)C(=O)NC4CCCC4	KFC	~{n}-cyclopentyl-6-methyl-4-phenylazanyl-quinoline-2-carboxamide
O=C(Nc1cc2nc(oc2cc1N3CCCCC3)N4CCOCC4)c5cccc(n5)c6cnc7[nH]ccc7c6	KFD	n-[2-(morpholin-4-yl)-6-(piperidin-1-yl)-1,3-benzoxazol-5-yl]-6-(1h-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxamide
OC[C@H]1N[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCCCCOCC23CC4CC(CC(C4)C2)C3	KFE	(2~{s},3~{r},4~{s},5~{r})-~{n}-[5-(1-adamantylmethoxy)pentyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidine-2-carboxamide
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@@H](COCC[P](O)(O)=O)N(C3)C(=O)CC[P](O)(O)=O	KFF	(3-{(2s,4s)-4-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid
CO[P](O)(=O)OC	KFG	dimethyl hydrogen phosphate
N[S](=O)(=O)c1c(F)c(F)cc(F)c1F	KFH	2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
Clc1cc(cc(NC2CC2)n1)C(=O)Nc3ccn4nc(nc4c3)c5ccccc5	KFI	2-chloro-6-(cyclopropylamino)-n-[(4s)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
N[C@@H]([C@H](O)Cc1ccc(cc1)[N+]([O-])=O)C(O)=O	KFJ	4-(4-nitrophenyl)-l-threonine
CN(C)Cc1nn(C)c2ccc(cc12)c3ccc(F)c(F)c3OCCc4c(C)nn(C)c4C	KFK	1-[5-[3,4-bis(fluoranyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{n},~{n}-dimethyl-methanamine
CC1(C)CC(CC(C)(C)N1O)NC(=O)CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23	KFL	6-[(3~{a}~{s},4~{s},6~{a}~{r})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{n}-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)hexanamide
O[S](=O)(=O)c1ccc(Nc2ccc(cc2)C(c3ccc(Nc4ccc(cc4)[S](O)(=O)=O)cc3)c5ccc(Nc6ccc(cc6)[S](O)(=O)=O)cc5)cc1	KFM	4,4',4''-[methanetriyltris(4,1-phenyleneazanediyl)]tri(benzene-1-sulfonic acid)
OC[C@@H](O)[C@@H](O)[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O	KFN	2,6-anhydro-3-deoxy-d-glycero-d-galacto-non-2-enonic acid
Fc1cccc(c1)n2nccc2C3=NN(C=CC3=O)c4cccc(OC(F)(F)F)c4	KFO	3-[1-(3-fluorophenyl)-1h-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1h)-one
N[C@H](CCCCNCc1cnc2N=C(N)NC(=O)c2n1)C(O)=O	KFP	n~6~-[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]-d-lysine
Sc1nnc2n1c3ccccc3NC2=O	KFQ	1-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5h)-one
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)COc3ccc(O)cc3	KFR	methyl (2s)-2-[[(2s)-2-[[(2s,3r)-3-azanyl-2-oxidanyl-4-(4-oxidanylphenoxy)butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1h-indol-3-yl)propanoate
Cc1cc(Oc2ccc(CC(O)=O)cc2)ccc1C#N	KFS	[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid
CCCCCNC(=O)[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O	KFT	(2~{s},3~{r},4~{s},5~{r})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-~{n}-pentyl-pyrrolidine-2-carboxamide
Clc1ccc2OC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1	KFU	(3s)-5-chloro-n-(isoquinolin-4-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)=[N+]([O-])[O-]	KFV	[1-[2-[3-[[(2~{r})-4-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-1-oxidanylidene-propan-2-ylidene]-bis(oxidanidyl)azanium
OC[C@@H]1NCCC[C@H]1O	KFW	(2~{s},3~{r})-2-(hydroxymethyl)piperidin-3-ol
Cn1nc(nc1NCc2nn3c(C)cnc(C)c3n2)c4ccccc4	KFX	n-{[(4r)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl}-1-methyl-3-phenyl-1h-1,2,4-triazol-5-amine
COc1cc(Cc2nc3c(N)ncnc3n2C/C=C/C)cc(OC)c1OC	KFY	9-[(2e)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9h-purin-6-amine
CCc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1	KFZ	2-{[(2,5-dichlorophenyl)methyl]sulfanyl}-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CCC[C@@H](NC(=O)[C@]1(C)CSC(=N1)\C(C)=N\O)C2=CC(=CC(=O)O2)OCC3CC3	KG0	(4r)-n-[(1r)-1-[4-(cyclopropylmethoxy)-6-oxidanylidene-pyran-2-yl]butyl]-4-methyl-2-[(e)-c-methyl-n-oxidanyl-carbonimidoyl]-5h-1,3-thiazole-4-carboxamide
C[C@@H]1O[C@@H](OCC#C)[C@@H](O)[C@H](O)[C@@H]1O	KG1	propadienyl 6-deoxy-alpha-l-galactopyranoside
C[N+]12CCC(CC1)[C@@H](C2)OC(=O)C(O)(c3ccccc3)c4ccccc4	KG2	[(3~{s})-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-diphenyl-ethanoate
CNC(=O)Cc1ccccc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4	KG3	6-cyclopropyl-n-{2-[2-(methylamino)-2-oxoethyl]phenyl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(O)=O)[C@@H](O)[C@H]3O	KG4	5'-o-[(r)-(carboxyoxy)(hydroxy)phosphoryl]adenosine
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc2ccc(cc2)c3ccc4OCCCOc4c3	KG5	(2~{r},3~{r},4~{r},5~{s})-1-[5-[[4-(3,4-dihydro-2~{h}-1,5-benzodioxepin-7-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
NCCN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CNC(=O)CC(O)=O)[C@@H](O)[C@H]3O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56	KG6	3-[[(2~{r},3~{s},4~{r},5~{r})-5-[8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azanylethyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3-oxidanylidene-propanoic acid
CC(=N\O)/C(O)=O	KG7	(2e)-2-(hydroxyimino)propanoic acid
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCCc3ccccc3)cn12	KG8	(5~{r},6~{r},7~{s},8~{s})-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)CC5(CC5)C#N	KG9	(4s)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CC(C(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)=[N+]([O-])[O-]	KGA	[1-[2-[3-[[(2~{r})-4-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethoxy]-1-oxidanylidene-propan-2-ylidene]-bis(oxidanidyl)azanium
OC[C@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCOCc2ccccc2	KGB	(2~{s},3~{s},4~{r})-2-(hydroxymethyl)-1-(2-phenylmethoxyethyl)piperidine-3,4,5-triol
N[C@@H](CCCCN[C@@]1(CCC(=O)O1)C(O)=O)C(O)=O	KGC	n~6~-[(2r)-2-carboxy-5-oxotetrahydrofuran-2-yl]-l-lysine
CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C	KGD	beta,psi-caroten-4-one
OC[C@@H]1NCC=C[C@H]1O	KGE	(2~{s},3~{r})-2-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-3-ol
CO[C@@H]1C[C@@](N=C1N)(c2ccc(OC)cc2)c3cccc(c3)c4cccnc4	KGG	(3r,5r)-3-methoxy-5-(4-methoxyphenyl)-5-(3-pyridin-3-ylphenyl)-3,4-dihydropyrrol-2-amine
N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO	KGH	(1~{r},2~{s},3~{r},4~{r},5~{s},6~{r})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
NCC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN(C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)CC(O)=O	KGI	2-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{r},3~{r},4~{s},5~{r})-5-[(2-azanylethanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
CC(C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)=[N+]([O-])[O-]	KGJ	[1-[2-[3-[[(2~{r})-4-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylamino]-1-oxidanylidene-propan-2-ylidene]-bis(oxidanidyl)azanium
Cc1c(F)c(F)c(c(F)c1F)[S](N)(=O)=O	KGK	2,3,5,6-tetrakis(fluoranyl)-4-methyl-benzenesulfonamide
FC(F)(F)c1cc2ccc1C(=O)NCCCCn3cc(cn3)c4cnc5ccc(CC[N@@]6N=C2C=CC6=O)cc5c4	KGL	(1^4z,5^2e)-6^3-(trifluoromethyl)-5^1,5^6-dihydro-1^1h-8-aza-2(3,6)-quinolina-5(1,3)-pyridazina-1(4,1)-pyrazola-6(1,4)-benzenacyclododecaphane-5^6,7-dione
CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	KGM	heptyl alpha-d-mannopyranoside
O[P](O)(=O)O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	KGN	d-chiro inositol hexakisphosphate
CNC(=O)c1n(C)ncc1NC(=O)c2nc(cnc2Nc3cncnc3)[C@H]4CCOC4	KGO	n-[1-methyl-5-(methylcarbamoyl)-1h-pyrazol-4-yl]-6-[(3s)-oxolan-3-yl]-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
C[C@H](C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[S](O)(=O)=O	KGP	(2r)-sulfonatepropionyl-amino(dethia)-coa
CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)cc1)OCC	KGQ	diethyl ({4-[(2s,3r)-2-({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}butyl]phenoxy}methyl)phosphonate
O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O	KGR	5-keto-4-deoxyglucarate
OC(=O)CNC(=O)[C@H](CS)NC(=O)CCC(=O)C(O)=O	KGT	n-(4-carboxy-4-oxobutanoyl)-l-cysteinylglycine
CCN1C(=O)C(=O)N(CC)c2cc(N3CCCCC3)c(NC(=O)CN4CCN(C)CC4)cc12	KGU	~{n}-[1,4-diethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-2-(4-methylpiperazin-1-yl)ethanamide
N[C@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(O)=O)n3cnc4c(N)ncnc34	KGV	3'-deoxy-3'-(d-phenylalanylamino)adenosine 5'-(dihydrogen phosphate)
CNC(=O)c1ccccc1Nc2ncnc(Nc3ccc(cc3OC)N4CCOCC4)n2	KGW	2-(4-(2-methoxy-4-morpholinophenylamino)-1,3,5-triazin-2-ylamino)-n-methylbenzamide
NCCNC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN(C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)CC(O)=O	KGX	2-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{r},3~{r},4~{s},5~{r})-5-[(2-azanylethylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
CC#CCOc1ccc(cc1)[S](=O)(=O)CC2(CCN(CC2)[S](=O)(=O)c3c(C)onc3C)C(=O)NO	KGY	4-({[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}methyl)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-n-hydroxypiperidine-4-carboxamide
NC(=O)c1cn(nc1NC(=O)C2CC2)[C@]3(CCN(C[C@H]3F)Cc4ccc(cc4)C5=CCCCC5)CC#N	KGZ	1-[(3~{r},4~{r})-4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoranyl-piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
CC(C)(C)OC(=O)NC1=CC=CN([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)C(=O)NCc4ccccc4)C1=O	KH0	~{tert}-butyl ~{n}-[1-[(2~{s})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{s},3~{s})-3-oxidanyl-4-oxidanylidene-1-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
CCC(O)(CC)CCCO[C@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C	KH1	5-(2-{1-[1-(4-ethyl-4-hydroxy-hexyloxy)-ethyl]-7a-methyl-octahydro-inden-4-ylidene}-ethylidene)-4-methylene-cyclohexane-1,3-diol
C[N+]1(CCCCC1)CCC[S]([O-])(=O)=O	KH2	3-(1-methylpiperidinium-1-yl)propane-1-sulfonate
CCCCCCNCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	KH3	5'-{[(3s)-3-amino-3-carboxypropyl][2-(hexylamino)ethyl]amino}-5'-deoxyadenosine
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1c[nH]cn1	KH4	s-[2-({n-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 1h-imidazole-4-carbothioate
NC(=O)c1cn(nc1NC(=O)C2CC2)C3(CCN(CC3)Cc4ccc(cc4)c5ccccc5)CC#N	KH5	1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3cc4nc(cn4cc3C#N)c5ccccc5	KH6	n-[(4r)-6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)-1h-pyrazole-5-carboxamide
NC(=O)c1cn(nc1NC(=O)C2CC2)C3(CCN(CC3)Cc4ccc(c(O)c4)c5ccccc5)CC#N	KH8	1-[4-(cyanomethyl)-1-[(3-oxidanyl-4-phenyl-phenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
NCCCNC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN(C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)CC(O)=O	KH9	2-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{r},3~{r},4~{s},5~{r})-5-[(3-azanylpropylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
C[N+]1(CCCCC1)Cc2ccc(cc2)C(=O)NCCO	KHA	1-(4-{[(2-hydroxyethyl)amino]carbonyl}benzyl)-1-methylpiperidinium
C[C@H](O)CC(=O)NCCCC[C@H](N)C(O)=O	KHB	n~6~-[(3s)-3-hydroxybutanoyl]-l-lysine
Cn1c2c(Cl)c(Cl)ccc2c3[C@H](C#N)C4(CCNCC4)NC(=O)c13	KHC	(4~{s})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile
CCC(=O)Nc1cccc(Oc2ccnc(N)c2c3ccc(Oc4ccccc4)cc3)c1	KHD	n-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide
NC(=O)c1cn(nc1NC(=O)C2CC2)[C@]3(CCN(C[C@H]3F)Cc4ccc(cc4)c5ccccc5)CC#N	KHE	1-[(3~{r},4~{r})-4-(cyanomethyl)-3-fluoranyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
Cc1cc(cc(C)c1CC[S](=O)(=O)N2CCC3(CC2)N=C(NC3=O)c4ccc(OC(F)(F)F)cc4)N5C(=O)NC(=O)C5(C)C	KHF	pco-371
C[C@]12C[C@@H]3C[C@](C1)(C[C@@](C3)(C2)c4ccccc4)C(=O)N[C@H]5CC[C@H](N)CC5	KHG	(1s,3r,5r,7s)-n-(trans-4-aminocyclohexyl)-3-methyl-5-phenyltricyclo[3.3.1.1~3,7~]decane-1-carboxamide
COC(=O)Nc1nn(cc1C(N)=O)[C@]2(CCN(C[C@H]2F)Cc3cc(O)c(C=C)cc3F)CC#N	KHH	methyl ~{n}-[4-aminocarbonyl-1-[(3~{r},4~{r})-4-(cyanomethyl)-1-[(4-ethenyl-2-fluoranyl-5-oxidanyl-phenyl)methyl]-3-fluoranyl-piperidin-4-yl]pyrazol-3-yl]carbamate
CN(C)c1nc(CC[C@H]2CCN(C2)c3ccccn3)nc4ccc(Cl)cc14	KHI	6-chloro-n,n-dimethyl-2-{2-[(3s)-1-(pyridin-2-yl)pyrrolidin-3-yl]ethyl}quinazolin-4-amine
C[n+]1ccc(cc1)c2cc[n+](C)cc2	KHJ	1,1'-dimethyl-4,4'-bipyridin-1-ium
[Ru].[O-][N+](=O)c1ccc2nc3c4cccnc4c5ncccc5c3nc2c1.c6cnc7c(c6)ccc8cccnc78.c9cnc%10c(c9)ccc%11cccnc%10%11	KHK	ruthenium (bis-(phenanthroline)) (11-nitro-dipyridophenazine)
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN4CC#Cc5nc6c(N)ncnc6n5[C@@H]7O[C@H](CNC(=O)NCCNC(=O)C4)[C@@H](O)[C@H]7O)[C@@H](O)[C@H]3O	KHL	(1~{r},24~{r},25~{s},26~{r})-14-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-25,26-bis(oxidanyl)-27-oxa-2,4,6,9,14,17,20,22-octazatetracyclo[22.2.1.0^{2,10}.0^{3,8}]heptacosa-3(8),4,6,9-tetraen-11-yne-16,21-dione
OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c2cnn3c(O)cc(nc23)c4ccccc4	KHM	(1r,2s)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
[Ru].[O-][N+](=O)c1cccc2nc3c4cccnc4c5ncccc5c3nc12.c6cnc7c(c6)ccc8cccnc78.c9cnc%10c(c9)ccc%11cccnc%10%11	KHN	ruthenium (bis-(phenanthroline)) (10-nitro-dipyridophenazine)
OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@H]1O	KHP	4-nitrophenyl alpha-l-arabinofuranoside
C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c2ccnc(Nc3[nH]c4ccc(cc4n3)c5cnn(CC6CC6)c5)c2	KHQ	1-[4-[(1~{r})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{h}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one
COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccncc4)cc(C)nc23	KHR	3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine
CC(C)(C(=O)NCCSc1ccccc1Cl)[S](=O)(=O)c2ccc(cn2)C(F)(F)F	KHS	n-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide
FC(F)(F)CC(=O)N1CCN(CC1)Cc2ccnc(Nc3[nH]c4ccc(cc4n3)C(=O)NCC5=CC5)c2	KHT	~{n}-(cyclopropen-1-ylmethyl)-2-[[4-[[4-[3,3,3-tris(fluoranyl)propanoyl]piperazin-1-yl]methyl]pyridin-2-yl]amino]-1~{h}-benzimidazole-5-carboxamide
CC(=O)Nc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4F	KHU	n-(3-{3-[1-(2-fluorophenyl)-1h-pyrazol-5-yl]-4-oxopyridazin-1(4h)-yl}phenyl)acetamide
CCC[C@@H](NN)c1nnnn1Cc2ccccc2	KHW	[(1~{r})-1-[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]butyl]diazane
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN4CCNC(=O)CC(=O)NC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6c(nc7c(N)ncnc67)C#CC4)[C@@H](O)[C@H]3O	KHX	(1~{r},23~{r},24~{s},25~{r})-14-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-18,20-dione
COc1nc2ccc(cc2c(Cl)c1CN3CCC(CC3)C(F)(F)F)[C@](O)(c4ccnc(c4)C(F)(F)F)c5cnc(C)n5C	KHY	(s)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1h-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol
NNCc1[nH]nnn1	KHZ	1~{h}-1,2,3,4-tetrazol-5-ylmethyldiazane
C[C@H](N1C(=O)N(C)c2ccc(c(C)c2C1=O)C(=O)C3=C(O)CCCC3=O)c4ccccc4	KI0	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-[(1s)-1-phenylethyl]quinazoline-2,4-dione
OC1(CCN(CC1)C(=O)CCS)c2ccc(Cl)c(c2)C(F)(F)F	KI1	1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one
O[C@H]([C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(O)=O	KI2	3-benzyloxycarbonylamino-2-hydroxy-4-phenyl-butyric acid
Cc1cc(O)nc2sc(c(N)c12)C(=O)c3ccccc3	KI3	3-amino-2-benzoyl-4-methylthieno[2,3-b]pyridin-6-ol
Cn1cc(C(=O)Nc2cccc(c2)c3cn4ccccc4n3)c(Nc5cncnc5)n1	KI4	n-{3-[(4r)-imidazo[1,2-a]pyridin-2-yl]phenyl}-1-methyl-3-[(pyrimidin-5-yl)amino]-1h-pyrazole-4-carboxamide
Cc1cc(C)nc(SCCO)n1	KI5	2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanol
COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23	KI7	3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
COc1ccccc1N2CCN(CC2)C(=O)c3sc4n(nc(C)c4c3)c5ccccc5	KI8	[4-(2-methoxyphenyl)piperazin-1-yl](3-methyl-1-phenyl-1h-thieno[2,3-c]pyrazol-5-yl)methanone
Oc1c(Cl)c(Cl)c(Cl)c2c1[nH]c3c(Cl)cc(Cl)cc23	KI9	2,3,4,6,8-pentachloro-9h-carbazol-1-ol
COC1=CC(=O)C=C(OC)C1=O	KIA	2,6-dimethoxycyclohexa-2,5-diene-1,4-dione
COc1cc(O)cc(OC)c1O	KIB	2,6-dimethoxybenzene-1,4-diol
NCCC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN(C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)CC(O)=O	KIC	2-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{r},3~{r},4~{s},5~{r})-5-[(3-azanylpropanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
CN1C(=O)c2n(ccc2c3cccc(Cl)c3Cl)N=C1N4CCC(C)(CN)CC4	KID	2-[4-(aminomethyl)-4-methyl-piperidin-1-yl]-5-[2,3-bis(chloranyl)phenyl]-3-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-one
CCN(C)c1nc(Sc2ccc(F)cc2)c3[nH]cnc3n1	KIE	n-ethyl-6-[(4-fluorophenyl)sulfanyl]-n-methyl-7h-purin-2-amine
OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H]2NC(=O)C(=O)N12	KIF	kifunensine
NCC[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN(C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)CC(O)=O	KIG	2-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{r},3~{r},4~{s},5~{r})-5-[(2-azanylethylsulfonylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
COc1ccc(cc1OC)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23	KIH	3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
Cn1cc(c2ccncc2)c(n1)C(=O)Nc3cc(nn3C)c4ccccn4	KII	1-methyl-n-[1-methyl-3-(pyridin-2-yl)-1h-pyrazol-5-yl]-4-(pyridin-4-yl)-1h-pyrazole-3-carboxamide
OC(=O)c1cc(O)c(O)c(Oc2cccc(c2)[N+]([O-])=O)c1	KIJ	3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid
N[C@@H](CO)C(=O)C=C	KIK	(4~{s})-4-azanyl-5-oxidanyl-pent-1-en-3-one
COc1cc(Nc2nccc(n2)N(C)c3ccc4c([nH]nc4C)c3)cc(OC)c1OC	KIM	n~4~-methyl-n~4~-(3-methyl-1h-indazol-6-yl)-n~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
FC(F)(F)c1cccc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)c1	KIN	1-[4-(pyridin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN4CC#Cc5nc6c(N)ncnc6n5[C@@H]7O[C@H](CNC(=O)CNC(=O)C4)[C@@H](O)[C@H]7O)[C@@H](O)[C@H]3O	KIO	(1~{r},22~{r},23~{s},24~{r})-14-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-23,24-bis(oxidanyl)-25-oxa-2,4,6,9,14,17,20-heptazatetracyclo[20.2.1.0^{2,10}.0^{3,8}]pentacosa-3(8),4,6,9-tetraen-11-yne-16,19-dione
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OCC[N+](C)(C)C	KIP	[(2~{r})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{5}-azanyl)ethoxy]phosphoryl]oxy-propyl] hexadecanoate
N[C@H]1CC(=CC[C@@H]1c2cc(F)c(F)cc2F)C(=O)N3CCn4c(C3)nnc4C(F)(F)F	KIQ	(1s,6r)-3-{[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]carbonyl}-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine
CC[C@H](C(=O)NC/C=C/C=C(C)/[C@@H](OC)[C@@H](C)[C@@H]1O[C@H](/C=C/C=C/C=C(C)/C(=O)C2=C(O)C=CNC2=O)[C@H](O)[C@@H]1O)[C@@]3(O)O[C@@H](\C=C\C=C/C)C(C)(C)[C@@H](O)[C@H]3O	KIR	kirromycin
CCOC(=O)c1ncn(c1C)c2cccc(Oc3cccc(c3)n4cnc(C(=O)OCC)c4C)c2	KIS	diethyl 1,1'-[oxydi(3,1-phenylene)]bis(5-methyl-1h-imidazole-4-carboxylate)
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN4CC#Cc5nc6c(N)ncnc6n5[C@@H]7O[C@H](CNC(=O)CCNC(=O)C4)[C@@H](O)[C@H]7O)[C@@H](O)[C@H]3O	KIT	(1~{r},23~{r},24~{s},25~{r})-14-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-16,20-dione
OC(=O)c1cc(OCc2cccc(c2)[N+]([O-])=O)cc(c1)C(O)=O	KIU	5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid
CC(C)C(=O)C(O)=O	KIV	3-methyl-2-oxobutanoic acid
OC(=O)c1cc(NCc2cccc(c2)[N+]([O-])=O)cc(c1)C(O)=O	KIW	5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid
O[B]1(O)OCCc2ccccc12	KIX	1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinine
Cc1nc2cc(OCC3CC3)ccc2c(n1)N4CCCC4	KIY	7-(cyclopropylmethoxy)-2-methyl-4-(pyrrolidin-1-yl)quinazoline
CN(C)C(=O)[C@H]([NH3+])Cc1ccc(F)cc1	KIZ	[(2~{r})-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxidanylidene-propan-2-yl]azanium
O[C@@H]([C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NC5CC5	KJ0	n-[(2s)-3-cyclohexyl-1-[[(2s,3s)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3s)-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide
CCCCCCCCC(=O)NCCCCCCCC(N)=O	KJ1	n-(8-amino-8-oxooctyl)nonanamide
NCCCOc1ccc(cc1)c2cn[nH]c2c3cc(Cl)c(O)cc3O	KJ2	4-{4-[4-(3-aminopropoxy)phenyl]-1h-pyrazol-5-yl}-6-chlorobenzene-1,3-diol
CCOc1cc(F)ccc1c2oc(C)c(CCOc3ccc(C[C@H](OC)C(O)=O)c4ccccc34)n2	KJ3	(2s)-3-(4-{2-[2-(2-ethoxy-4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}naphthalen-1-yl)-2-methoxypropanoic acid
CN(CCN1C[C@H](CCCNC(N)=N)N(CCCC2CCCCC2)C1=N)CCn3ccnc3N	KJ4	n-{3-[(2z,4s)-1-(2-{[2-(2-amino-1h-imidazol-1-yl)ethyl](methyl)amino}ethyl)-3-(3-cyclohexylpropyl)-2-iminoimidazolidin-4-yl]propyl}guanidine
CCc1c(F)c(F)c(c(F)c1F)[S](N)(=O)=O	KJ5	4-ethyl-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
CC1=CC(=CC(=O)O1)O	KJ6	6-methyl-4-oxidanyl-pyran-2-one
NC1=NC[C@H](Cc2ccccc2)N1	KJ7	(5s)-5-benzyl-4,5-dihydro-1h-imidazol-2-amine
CN(C)CCC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[C@H](CO)c4ccccc4)c23)c5ccccc5	KJ8	n-[3-(4-{[(1s)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]-n~3~,n~3~-dimethyl-beta-alaninamide
CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OC[C@H](O)CO[C@]1(C[C@H](O)[C@@H](O)[C@@H](O1)[C@@H](O)CO)C(O)=O	KJ9	(2r,5s,8s)-2,5-dihydroxy-5,10-dioxo-8-[(undecanoyloxy)methyl]-4,6,9-trioxa-5lambda~5~-phosphahenicosan-1-yl 3-deoxy-alpha-l-altro-oct-2-ulopyranosidonic acid
CC(C)Oc1cncnc1c2ccc3N[C@H](Nc4cc(ccn4)[C@@H](C)N5CCN(CC5)C(=O)CC(F)(F)F)Nc3c2	KJB	3,3,3-tris(fluoranyl)-1-[4-[(1~{r})-1-[2-[[(2~{s})-5-(5-propan-2-yloxypyrimidin-4-yl)-2,3-dihydro-1~{h}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]propan-1-one
Cn1cc(NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c(n1)C(=O)NCC(C)(C)O	KJC	6-cyclopropyl-n-{3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methyl-1h-pyrazol-4-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
Nc1ncc(cc1c2cc(F)c(O)c(F)c2)c3ccc(cc3)[S](N)(=O)=O	KJD	4-[6-amino-5-(3,5-difluoro-4-hydroxyphenyl)pyridin-3-yl]benzene-1-sulfonamide
CCC1=C[C@H]2C[C@@H](C(=O)OC)C3=Nc4ccccc4[C@H]3CC[N@@+](=C1)C2	KJE	18-carboxymethoxy-cleaviminium
[NH3+][C@H](CCc1ccccc1)C(=O)N2CCCC2	KJF	[(2~{r})-1-oxidanylidene-4-phenyl-1-pyrrolidin-1-yl-butan-2-yl]azanium
OC1=C(C(=O)C(=C(C1=O)c2ccccc2)O)c3ccccc3	KJG	2~3~,2~6~-dihydroxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione
C=C1C(=O)C=Cc2ccccc12	KJH	1-methylidenenaphthalen-2-one
Cc1ccncc1NC(=O)CNc2ccnc3ccccc23	KJI	n-(4-methylpyridin-3-yl)-n~2~-(quinolin-4-yl)glycinamide
Cc1nc2CCN(C[C@H]3C[C@H]3c4ccccc4)Cc2c(c5cc(F)c6OCCCc6c5C)c1[C@H](OC(C)(C)C)C(O)=O	KJJ	(2~{s})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{h}-chromen-6-yl)-2-methyl-6-[[(1~{s},2~{r})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{h}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
NCCN[C@@H]1CC[C@H](CC1)CC(=O)N[C@H]2Cc3cccc(C(O)=O)c3OB2O	KJK	(3~{r})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CNC(=O)O[C@@H](CC(C)C)c1scc(n1)[C@H]2OC(=O)/C(=C/C/C(=C/[C@@H](O)[C@@H](C)\C=C(C)/C=C(C)\C=C\[C@@H](O)[C@H](C)[C@H](OC)\C(=C\C=C\[C@@H]2C)C)C)C	KJL	archazolid a
NC(=N)C1(CCC1)c2cccc(Cl)c2	KJM	1-(3-chlorophenyl)cyclobutane-1-carboximidamide
CN(C)C(=O)[C@H]([NH3+])CCc1ccccc1	KJN	[(2~{r})-1-(dimethylamino)-1-oxidanylidene-4-phenyl-butan-2-yl]azanium
C=C(C(=O)Nc1ccccc1)c2cccnc2	KJO	n-phenyl-2-(pyridin-3-yl)prop-2-enamide
C[C@@H]1CN(C(=O)c2n1c3c(ccc(Cl)c3c4c(C)nn(C)c4C)c2CCCOc5cc(C)c(Cl)c(C)c5)c6cn(C)c7ccc(cc67)C(O)=O	KJP	3-[(4r)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1h-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1h)-yl]-1-methyl-1h-indole-5-carboxylic acid
OC[C@@H](Nc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12)c5ccccc5	KJQ	(2s)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol
CC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[C@H](CO)c4ccccc4)c23)c5ccccc5	KJR	n-[3-(4-{[(1s)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]acetamide
CCCOc1ccc(CCc2nc3cc(ccc3n2CCN4CCOCC4)c5c(C)onc5C)cc1	KJS	5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-[2-(4-propoxyphenyl)ethyl]-1h-benzimidazole
CC[N+](CC)=C1CCC2CC(C(O)NCCOCCOCCN(C[C@@H]3CCCN(C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)C(=O)CC2C1	KJT	diethyl-[6-[[2-[2-[2-[naphthalen-2-ylsulfonyl-[[(3~{r})-1-(phenylmethyl)piperidin-3-yl]methyl]amino]ethoxy]ethoxy]ethylamino]-oxidanyl-methyl]-7-oxidanylidene-1,3,4,4~{a},5,6,8,8~{a}-octahydronaphthalen-2-ylidene]azanium
Clc1ccc2OCC(=O)Nc2c1	KJU	6-chloro-2h-1,4-benzoxazin-3(4h)-one
CN(C)CCCC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[C@H](CO)c4ccccc4)c23)c5ccccc5	KJV	4-(dimethylamino)-n-[3-(4-{[(1s)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]butanamide
CC(C)[C@H](O)[C@@H](N)C(O)=O	KJW	(d)3-hydroxy-leucine
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	KJX	(2s,4as,4bs,7r,8s,8as,9r,10ar)-7-[(2r,3r)-7-hydroxy-3,7-dimethyloctan-2-yl]-4a,7,8-trimethyltetradecahydrophenanthrene-2,9-diol
Cc1cc(O)c(C)c(O)c1C=O	KJY	2,4-dihydroxy-3,6-dimethylbenzaldehyde
OC(=O)CN(\N=C\c1cccc2ccccc12)C(=O)CCC(=O)Nc3ccccc3Cl	KJZ	[(2e)-1-{4-[(2-chlorophenyl)amino]-4-oxobutanoyl}-2-(naphthalen-1-ylmethylidene)hydrazino]acetic acid
Clc1ccc(cc1)[C@@H]2CCC(=O)N2	KK0	(5~{s})-5-(4-chlorophenyl)pyrrolidin-2-one
CCCCCCCCNc1cc(nc(N)n1)c2ccc(OC)cc2	KK1	6-(4-methoxyphenyl)-n~4~-octylpyrimidine-2,4-diamine
Nc1nc(cc(n1)c2ccc(cc2)C(F)(F)F)N3CCOCC3	KK2	4-(morpholin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CC1CCN(CC1)c2cc(nc(N)n2)c3ccc(cc3)C(F)(F)F	KK3	4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CCCc1nc2c(C)cccc2n1Cc3ccc4c(COc5ccccc5/C4=C(C)/C6=NOC(=O)N6)c3	KK4	3-[(1e)-1-{8-[(4-methyl-2-propyl-1h-benzimidazol-1-yl)methyl]dibenzo[b,e]oxepin-11(6h)-ylidene}ethyl]-1,2,4-oxadiazol-5(4h)-one
O=[W]123O[Zn]45O[W]67(=O)(O[P@-]89[O]%10%11[W]%12%13(=O)O[W]%14%15%16(=O)O[W]%17%18(=O)(O4)O[W]%19%20(=O)(O5)O[W]%21(=O)(O%12)(O%14)O[W](=O)(O6)(O%19)(O[W]%10(=O)(O%13)(O7)O[W+]%11(=O)(=O)(O1)O[W](=O)(O2)(O%17)(O%15)[O]8%16%18)[O]9%20%21)O3	KK5	zn-substituted alpha-keggin
COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(F)c(c6)C#N)c2cc1OC	KK6	5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxidanylidene-4h-quinazolin-1-yl]-2-fluoranyl-benzenecarbonitrile
Cn1cnnc1c2cccc(NC(=O)c3ccccn3)c2	KK7	n-[3-(4-methyl-4h-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)c5cccnc5	KK8	n-[3-(4-cyclopropyl-4h-1,2,4-triazol-3-yl)phenyl][3,4'-bipyridine]-2'-carboxamide
CCC(=O)Nc1ccc(C)c(Oc2ccc(Cl)cc2)c1	KK9	n-[3-(4-chloranylphenoxy)-4-methyl-phenyl]propanamide
N[C@@H](CCCC(=O)N[C@@H](CCS)C(O)=O)C(O)=O	KKA	(2s)-2-azanyl-6-oxidanylidene-6-[[(2s)-1-oxidanyl-1-oxidanylidene-4-sulfanyl-butan-2-yl]amino]hexanoic acid
CCO[C@H](COc1ccc(cc1)C(F)(F)F)CSc2ccc(OCC(O)=O)c(C)c2	KKB	seladelpar
Fc1cc(F)c(c([Ir+3]c2cc(F)cc(F)c2c3ccccn3)c1)c4ccccn4.O=C5CCC(=O)N5Cc6ccc(nc6)c7ccccn7	KKC	delta-{1-([2,2'-bipyridin]-5-ylmethyl)pyrrolidine-2,5-dione}bis[2-(2,4-difluorophenyl)pyridine)]iridium(iii)
CC(=O)N[C@@H](CC(O)=O)C(O)=O	KKD	n-acetyl-l-aspartic acid
O[B+]1(O)OCc2ccc(NC(=S)Nc3ccccc3)cc12	KKE	1-[1,1-bis(oxidanyl)-3~{h}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea
Clc1ccc(cc1)\C=C\C(=O)N2CCC3(CC2)CN(Cc4ccc(Cl)c(Cl)c4)C(=O)O3	KKF	8-[(2e)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
OC(=O)CN1C=Nc2ccccc2C1=O	KKG	(4-oxoquinazolin-3(4h)-yl)acetic acid
O[B]1(O)OCc2ccc(NC(=O)Nc3ccccc3)cc12	KKH	1-[1,1-bis(oxidanyl)-3~{h}-2,1$l^{4}-benzoxaborol-6-yl]-3-phenyl-urea
O=C([C@H]1C[C@H](CN1)c2ccccc2)N3CCN(CC3)c4ncccc4C#N	KKI	2-[4-[(2~{r},4~{s})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile
CCCCCC[C@@H](O)[C@H](CCCCCC)C(O)=O	KKJ	(2s,3r)-2-hexyl-3-hydroxynonanoic acid
CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2	KKK	1-acetyl-4-(4-{[(2r,4s)-2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine
Nc1ccc(cc1)C(=O)Nc2oc(nn2)c3ccc(cc3)C#C	KKL	4-amino-n-[5-(4-ethynylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
C[C@@H](CO)NC(=O)c1cnn2c(O)cc(nc12)c3ccccc3	KKM	7-hydroxy-n-[(2s)-1-hydroxypropan-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CC1=C2C=COC=C2OC1=O	KKN	3-methyl-2h-furo[2,3-c]pyran-2-one
COc1ccncc1C(=O)N2CCN([C@@H](C2)C(=O)NCc3sccc3)c4ccc(Cl)c(Cl)c4	KKO	(2~{s})-1-(3,4-dichlorophenyl)-4-(4-methoxypyridin-3-yl)carbonyl-~{n}-(thiophen-2-ylmethyl)piperazine-2-carboxamide
CNC(=O)c1cnn2c(O)cc(nc12)c3ccccc3	KKP	7-hydroxy-n-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
Fc1ccccc1C(=O)N2CCN(CC2)Cc3n4ccccc4nc3c5ccc(Br)cc5	KKQ	[4-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CC(C)=CC(=O)CCC(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5cccc6[nH]ncc56	KKR	1-[4-[[2-(1h-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4-dione
OC1=CC(=C(NC1=O)c2ccc(cc2)c3[nH]nnn3)Cc4cccc5ccccc45	KKS	3-hydroxy-5-[(naphthalen-1-yl)methyl]-6-[4-(1h-tetrazol-5-yl)phenyl]pyridin-2(1h)-one
CCCC[S](=O)(=O)N(C)C1=C(N)N(Cc2ccccc2)C(=O)NC1=O	KKT	n-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-n-methylbutane-1-sulfonamide
CNCCCc1cc(C)cc(N)n1	KKU	4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine
OC(=O)c1ccc(cc1)C2=C(NC(=O)C(=C2)O)c3ccc(F)cc3	KKV	4-[2-(4-fluorophenyl)-5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl]benzoic acid
Clc1cccc(c1)[C@H]2CN[C@H](C2)C(=O)N3CCN(CC3)c4nccc5ccsc45	KKW	[(2~{r},4~{s})-4-(3-chlorophenyl)pyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone
CC(=O)N[C@@H](CC[C@H](O)[C@H](CO)NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	KKX	(2~{s},5~{s},6~{s})-2-acetamido-6-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-5,7-bis(oxidanyl)heptanoic acid
CN1CCC[C@@H]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2	KKY	6-[2-(3-fluoro-5-{2-[(2s)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
FC(F)(F)Oc1cccc(n1)C(=O)N2CCN(CC2)Cc3n4ccccc4nc3c5ccc(Cl)cc5	KKZ	[4-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[6-(trifluoromethyloxy)pyridin-2-yl]methanone
CN(C)CCCc1cc(C)cc(N)n1	KL0	6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine
CN(C)CCCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1	KL1	6-(2-{5-[3-(dimethylamino)propyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]4O[V](O)(O)(O)O[C@@H]34	KL2	adenosine-2',3'-vanadate
OC(=O)[C@H]1CCCc2ccc(cc12)c3ccc(Cl)cc3	KL3	(1r)-7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@H]3CCCN3)c2)c1	KL4	6-[2-(3-fluoro-5-{2-[(2s)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
O[B-]1(O)OCc2ccc(NC(=S)NCc3ccccc3)cc12	KL5	1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl]-3-(phenylmethyl)thiourea
C[S](=O)(=O)NCCN1CCCc2ccc(cc12)[S](N)(=O)=O	KL6	1-{2-[(methanesulfonyl)amino]ethyl}-1,2,3,4-tetrahydroquinoline-7-sulfonamide
CN(C)CCCc1ccc(F)c(CCc2cc(C)cc(N)n2)c1F	KL7	6-(2-{3-[3-(dimethylamino)propyl]-2,6-difluorophenyl}ethyl)-4-methylpyridin-2-amine
OC(=O)c1cccc2C[C@@H](SCc3ccccc3)[B-](O)(O)Oc12	KL8	(3~{s})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid
Cc1cnc2c(N)c(sc2n1)C(=O)NCCc3ccc(cc3)[C@H]4C[C@@H]5CC[C@H](C4)N5	KL9	7-amino-n-(2-{4-[(1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-yl]phenyl}ethyl)-3-methylthieno[2,3-b]pyrazine-6-carboxamide
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3C[C@H](F)CN3)c2)c1	KLA	6-[2-(3-fluoro-5-{2-[(2r,4s)-4-fluoropyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
NC(=N)c1sc(c2[nH]cnc2)c(c1)c3ccccc3	KLB	5-(1~{h}-imidazol-5-yl)-4-phenyl-thiophene-2-carboximidamide
CC[C@@H](CO)\C=C(C)/[C@@H]1C[C@H](C[C@H](O)C(C)(C)[C@@H](O)CCC[C@@H](OC)[C@H](O)C(=O)O1)OC	KLC	(3~{s},4~{r},8~{s},10~{s},12~{s},14~{s})-14-[(~{z},4~{r})-4-(hydroxymethyl)hex-2-en-2-yl]-4,12-dimethoxy-9,9-dimethyl-3,8,10-tris(oxidanyl)-1-oxacyclotetradecan-2-one
CN1C[C@@H](F)C[C@H]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2	KLD	6-[2-(3-fluoro-5-{2-[(2r,4s)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
NC(=N)c1sc(cc1)c2ccccc2	KLE	5-phenylthiophene-2-carboximidamide
NC(=O)[C@@H]1C[C@@H](O)CN1	KLF	(2~{s},4~{r})-4-oxidanylpyrrolidine-2-carboxamide
ONC(=O)CN[S](=O)(=O)CCc1ccccc1	KLG	n-hydroxy-n~2~-[(2-phenylethyl)sulfonyl]glycinamide
ONC(=O)[C@H]1CCCN1[S](=O)(=O)CCc2ccccc2	KLH	n-hydroxy-1-[(2-phenylethyl)sulfonyl]-d-prolinamide
CN1CCN(CC1)c2cc3N(Cc4ccc(cc4F)C(F)(F)F)C=C(C(=O)c3cc2F)c5noc(Cc6ccccc6)n5	KLI	3-(5-benzyl-1,2,4-oxadiazol-3-yl)-6-fluoro-1-[2-fluoro-4-(trifluoromethyl)benzyl]-7-(4-methylpiperazin-1-yl)quinolin-4(1h)-one
COc1ccc(CC[S](=O)(=O)NCC(=O)NO)cc1	KLJ	n-hydroxy-n~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glycinamide
CNC(=O)c1[nH]c(C)c2C(=O)CCCCc12	KLK	~{n},3-dimethyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{h}-cyclohepta[c]pyrrole-1-carboxamide
CN(C)C[C@H](O)COc1ccc(Nc2ncc3NC(=O)C(=O)N(c4ccc5CCCc5c4)c3n2)cc1	KLM	8-(2,3-dihydro-1h-inden-5-yl)-2-({4-[(2s)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione
CC(=O)N1CCN(CC1)c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2	KLN	1-acetyl-4-(4-{[(2s,4r)-2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine
Oc1ncc(Cc2ccccc2)c(O)n1	KLO	5-(phenylmethyl)pyrimidine-2,4-diol
COC1=CC2=C3N=NC(=C3C=C2C=C1N[S](C)(=O)=O)NCc4c(C)cccc4C	KLP	n-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide
OC1=C2N(C[C@H]3O[C@@H]4CC[C@@H](C4)N3C2=O)C=C(C(=O)NCc5c(F)cc(F)cc5F)C1=O	KLQ	bictegravir
CC(C)(C)NC(=O)[C@@H](Nc1ccc(CCC#N)cc1)c2cccnc2	KLR	(2s)-n-tert-butyl-2-[4-(2-cyanoethyl)anilino]-2-(pyridin-3-yl)acetamide
CNC(=O)NC(=N)Nc1ccccc1	KLS	1-methyl-3-(n-phenylcarbamimidoyl)urea
N[S](=O)(=O)c1cc(ccc1Cl)[C@@]2(O)NC(=O)c3ccccc23	KLT	2-chloro-5-[(1s)-1-hydroxy-3-oxo-2h-isoindol-1-yl]benzenesulfonamide
NC(=O)[C@@H]1CN(C(=O)CCl)c2ccccc2O1	KLU	(2s)-4-(chloroacetyl)-3,4-dihydro-2h-1,4-benzoxazine-2-carboxamide
CC1=CC(=O)Oc2cc(O[P](O)(O)=O)ccc12	KLV	4-methylumbelliferyl phosphate
NC(=O)c1ccccc1C(O)=O	KLW	2-carbamoylbenzoic acid
OC(=O)[C@@H]1CC[C@@H](C[C@@H]1COc2cccc(Cl)c2)Oc3ccccc3	KLX	(1r,2s,4s)-2-[(3-chlorophenoxy)methyl]-4-phenoxycyclohexane-1-carboxylic acid
CNCC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1	KLY	6-(2-{3-fluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine
NC(=N)c1sc2cc(CS)cc(Cl)c2c1	KLZ	4-chloranyl-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide
Clc1ccc(OCc2ccccc2)c3ncccc13	KM0	8-(benzyloxy)-5-chloroquinoline
Clc1cccc(COc2ccc(Cl)c3cccnc23)c1	KM1	5-chloro-8-[(3-chlorobenzyl)oxy]quinoline
C[C@@H](CN)Nc1cccc2cc(sc12)C(N)=N	KM2	7-[[(2~{s})-1-azanylpropan-2-yl]amino]-1-benzothiophene-2-carboximidamide
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCN3Cc4cccc[n+]4[Fe][n+]5ccccc5C3	KM3	{n-(4-{bis[(pyridin-2-yl-kappan)methyl]amino-kappan}butyl)-5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)
CCN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N4CCC(CC4)C(=O)OC	KM5	methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-ethyl-amino]phenyl]carbonylpiperidine-4-carboxylate
Clc1ccc(cc1)c2ocnn2	KM6	2-(4-chlorophenyl)-1,3,4-oxadiazole
CN(C)CC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1	KM7	6-(2-{3-[3-(dimethylamino)prop-1-yn-1-yl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine
CCC(=O)Nc1cccc(c1)c2csc(c2)C(N)=N	KM8	~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]propanamide
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3CCCN3)c2)c1	KMA	6-[2-(3-fluoro-5-{2-[(2r)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
NCc1cc(CSc2ccccc2)c3N=C(N)NC(=O)c3c1	KMB	2-amino-6-aminomethyl-8-phenylsulfanylmethyl-3h-quinazolin-4-one
Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccccc3)O	KMC	galangin
CN1CCC[C@H]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2	KMD	6-[2-(3-fluoro-5-{2-[(2r)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
CO[C@H](CO)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(O\C=C\C)C(O)=O	KME	(1e)-prop-1-en-1-yl 3-deoxy-7-o-methyl-alpha-d-manno-oct-2-ulopyranosidonic acid
CC(=O)N1CCN(CCNC(=O)c2cccc3ccccc23)CC1	KMF	n-[2-(4-acetylpiperazin-1-yl)ethyl]naphthalene-1-carboxamide
CCCC[S](=O)(=O)Nc1ccc2n[nH]c(C)c2c1	KMG	n-(3-methyl-2h-indazol-5-yl)butane-1-sulfonamide
C[C@H](N)CC(=O)CC(O)=O	KMH	(5s)-5-amino-3-oxo-hexanoic acid
CNCc1cccc(c1)c2cc(C)cc(N)n2	KMI	4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine
CN(C)CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1F	KMJ	6-(2-{3-[3-(dimethylamino)propyl]-2,5-difluorophenyl}ethyl)-4-methylpyridin-2-amine
COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4nc(N)nc(N)c4n3	KMK	methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate
Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccccc3	KML	pinocembrin
CN(C)CCCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1F	KMM	6-(2-{3-[3-(dimethylamino)propyl]-2,5,6-trifluorophenyl}ethyl)-4-methylpyridin-2-amine
CCN(CC)C1CCN(CC1)Cc2cc(cc(C#C)c2O)C#CCOc3ccccc3	KMN	2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-ethynyl-4-(3-phenoxyprop-1-ynyl)phenol
Oc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2	KMP	3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4h-chromen-4-one
C\C=C\CO[C@H]1[C@@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O	KMQ	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{r},4~{r},5~{s})-4-[(~{e})-but-2-enoxy]-3,5-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
CN1CCN(CCCc2cc(C)cc(N)n2)CC1	KMR	4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine
CN(C)CCCc1cc(CCc2cc(C)cc(N)n2)c(F)c(F)c1F	KMS	6-(2-{5-[3-(dimethylamino)propyl]-2,3,4-trifluorophenyl}ethyl)-4-methylpyridin-2-amine
CSCCC(=O)C(O)=O	KMT	4-(methylsulfanyl)-2-oxobutanoic acid
NC[C@]1(Cc2c(O1)ccc(Cl)c2c3ccccc3C(N)=O)c4ccccc4	KMU	2-[(2~{s})-2-(aminomethyl)-5-chloranyl-2-phenyl-3~{h}-1-benzofuran-4-yl]benzamide
CNCC#Cc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1	KMV	6-(2-{2,3-difluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine
NC(=O)c1ccc(Oc2cccc(c2)C(N)=O)cc1	KMW	3-(4-aminocarbonylphenoxy)benzamide
CC(=O)N1CCN(CC1)Cc2sc(Cc3ccccc3)nc2	KMX	1-{4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl}ethan-1-one
ONC(=O)c1sc2ccccc2c1Cl	KMY	3-chlorobenzothiophene-2-carbohydroxamic acid
Oc1ccc(c(O)c1)c2nn(Cc3ccccc3)c4c2cccc4C(F)(F)F	KN0	4-[1-benzyl-7-(trifluoromethyl)-1h-indazol-3-yl]benzene-1,3-diol
Oc1ccc(c(O)c1)c2nn(CC=C)c3c2cccc3C(F)(F)F	KN1	4-[1-allyl-7-(trifluoromethyl)-1h-indazol-3-yl]benzene-1,3-diol
Oc1ccc(c(O)c1)c2n[nH]c3cc(O)ccc23	KN2	4-(6-hydroxy-1h-indazol-3-yl)benzene-1,3-diol
CC(C)=CCn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F	KN3	4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1h-indazol-3-yl]benzene-1,3-diol
CN1CCC[C@H]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2	KN4	6-[2-(2,3-difluoro-5-{2-[(2r)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
Sc1ccncc1	KN6	4-thiopyridine
COc1ccc(cc1)[S](=O)(=O)N(CCO)c2ccccc2CN(C)C\C=C\c3ccc(Cl)cc3	KN9	n-[2-[[[3-(4'-chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-n-(2-hydroxyethyl)-4'-methoxybenzenesulfonamide
CCCCCCCCC(O)=O	KNA	nonanoic acid
C[S](=O)(=O)C[C@H](N)C(O)=O	KNB	3-(methylsulfonyl)-l-alanine
N[C@H]1C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N	KNC	kanamycin c
CN1CCOC[C@@H]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2	KND	6-[2-(2,3-difluoro-5-{2-[(3s)-4-methylmorpholin-3-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
NC[C@]1(Cc2cc(Cl)ccc2O1)c3ccccc3	KNE	[(2~{s})-5-chloranyl-2-phenyl-3~{h}-1-benzofuran-2-yl]methanamine
CC(C)(C)[C@@H](CO)NC(=O)c1nn(c2c[n+]([O-])ccn2)c3[C@H]4C[C@H]4Cc13	KNF	olorinab
C[C@H]1O[C@H](C[C@@H]2OCO[C@H]12)O[C@H]3\C=C\O[C@@]4(C)Oc5c(C)c(O)c6c(O)c(NC(=O)\C(=C/CC[C@H]([C@H](C)OC(=O)C(C)(C)CC(O)=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]3C)C)cc(O)c6c5C4=O	KNG	kanglemycin a
CCC[C@@H]1OC(=O)[C@@H](C)C[C@H](C)CCCCC(=O)CCC[C@@H](CC)/C=C\C=C(\CC[C@@H](O)[C@@H](O)C[C@H](O)CNC1=O)COC	KNH	myxovirescin a
CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N4CSC[C@H]4C(=O)NC(C)(C)C	KNI	(4r)-n-tert-butyl-3-[(2s,3s)-2-hydroxy-3-({n-[(isoquinolin-5-yloxy)acetyl]-s-methyl-l-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
CC(=C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc3c(C)cc(N)cc3C	KNJ	(4r)-3-[(2s,3s)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-n-(2-methylprop-2-en-1-yl)-1,3-thiazolidine-4-carboxamide
OC(=O)COc1c(Cl)cccc1Cl	KNL	(2,6-dichlorophenoxy)acetic acid
CC(C)C[C@@H](CC[S](C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CCCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CC12CC3CC(CC(C3)C1)C2	KNM	ada-(ahx)3-(leu)3-vinyl sulfone
Cc1ccccc1CN	KNN	1-(2-methylphenyl)methanamine
OC(=O)COc1c(F)cccc1F	KNP	(2,6-difluorophenoxy)acetic acid
CCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c2	KNR	1-[(8~{r},15~{s},18~{s})-18-(4-azanylbutyl)-15-butyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(26),22,24-trien-8-yl]guanidine
CCO[C@@H]1C[C@H](CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2)N(C)C1	KNS	6-[2-(5-{2-[(2s,4r)-4-ethoxy-1-methylpyrrolidin-2-yl]ethyl}-2,3-difluorophenyl)ethyl]-4-methylpyridin-2-amine
O=C(Nc1cccc2C(=O)C=C(Oc12)c3[nH]nnn3)c4ccc(OCCCCc5ccccc5)cc4	KNT	pranlukast
C[C@H](NC(C)=O)c1cc(F)cc(Cl)c1	KNU	n-[(1s)-1-(3-chloro-5-fluorophenyl)ethyl]acetamide
CN1CC[C@@H]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2	KNV	6-[2-(2,3-difluoro-5-{2-[(2s)-1-methylazetidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
OC(=O)CCCN1C[C@H](Oc2c(NC(=O)c3ccc(OCCCCc4cc(F)ccc4Cl)cc3)cccc12)C(O)=O	KNW	(2~{s})-8-[[4-[4-(2-chloranyl-5-fluoranyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
N[C@@H](CCN(CCCC[C@H]1CNCc2c(Cl)c(Cl)ccc12)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O	KNX	5'-([(3s)-3-amino-3-carboxypropyl]{4-[(4r)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]butyl}amino)-5'-deoxyadenosine
OC(=O)CCCN1C[C@H](Oc2c(NC(=O)c3ccc(OCCCCOc4cccc(F)c4F)cc3F)cccc12)C(O)=O	KNZ	(2~{s})-8-[[4-[4-[2,3-bis(fluoranyl)phenoxy]butoxy]-2-fluoranyl-phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-but yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
C[C@H]1CCC[C@H](/C=C/[C@H]2[C@@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@H](C)OC4=O)N1C	KO0	himbacine
OC[C@@H](O)[C@H]1O[C@](O)([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O	KO1	d-glycero-alpha-d-talo-oct-2-ulopyranosonic acid
OC[C@@H](O)[C@H]1O[C@](OCC=C)([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O	KO2	prop-2-en-1-yl d-glycero-alpha-d-talo-oct-2-ulopyranosidonic acid
CCCCCCC(C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1	KO3	[(1~{s},4~{s},5~{s})-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
O|[K](|O)(|O)|O	KO4	potassium ion, 4 waters coordinated
Cc1ccc(F)cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4N(CCCC(O)=O)C[C@H](Oc34)C(O)=O	KO5	(2~{s})-8-[[4-[4-(5-fluoranyl-2-methyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dih ydro-1,4-benzoxazine-2-carboxylic acid
CC(C)CN1C(=O)CN(Cc2ccc(cc2)c3ccc(F)c(CNC4CCOCC4)n3)C1=O	KO8	1-[[4-[5-fluoranyl-6-[(oxan-4-ylamino)methyl]pyridin-2-yl]phenyl]methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione
O=C(Cc1cccnc1)Nc2cncc(c2)C#N	KO9	n-(5-cyanopyridin-3-yl)-2-(pyridin-3-yl)acetamide
[O-][N+](=O)c1ccc(NNC(=S)Nc2ccc(F)cc2)c(c1)[N+]([O-])=O	KOB	2-(2,4-dinitrophenyl)-n-(4-fluorophenyl)hydrazinecarbothioamide
CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c2sc3ccc(cc3c2)C(F)(F)[P](O)(O)=O)C(C)(C)C)c4ccc(cc4)c5sccn5	KOC	n-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-l-valyl-l-prolyl-n,n-dimethyl-n~3~-[4-(1,3-thiazol-2-yl)phenyl]-beta-alaninamide
OC[C@H]1O[C@H](Sc2cccc(Br)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4	KOE	(2~{r},3~{r},4~{s},5~{r},6~{r})-2-(3-bromophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
OC[C@H]1O[C@@H](OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)[C@H](O)[C@@H]1O	KOF	beta-d-ribosyl-(1->1)-d-ribitol-5-phosphate
OC(=O)CCOc1ccc(cc1Cl)c2[nH]ccn2	KOH	3-[2-chloranyl-4-(1~{h}-imidazol-2-yl)phenoxy]propanoic acid
Clc1cccc(CC(=O)Nc2cccnc2)c1	KOI	2-(3-chlorophenyl)-n-(pyridin-3-yl)acetamide
OCC1=CC(=O)C(=CO1)O	KOJ	5-hydroxy-2-(hydroxymethyl)-4h-pyran-4-one
O=C(n1ccnn1)N2CCc3ccccc23	KOK	(2,3-dihydro-1h-indol-1-yl)(1h-1,2,3-triazol-1-yl)methanone
C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O	KOL	(4r,5s)-3-{[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2s,3r)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1h-pyrrole-2-carboxylic acid
Oc1ccc2c(OC(=O)C=C2c3ccccc3)c1O	KOM	7,8-dihydroxy-4-phenyl-2h-chromen-2-one
OC[C@H]1O[C@H](Sc2cccc(I)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4	KON	(2~{r},3~{r},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-6-(3-iodanylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
CN(CCCC#Cc1cccc2C(=O)N(Cc12)[C@@H]3CCC(=O)NC3=O)C(=O)CCN(C(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)c5sc6ccc(cc6c5)C(F)(F)[P](O)(O)=O)C(C)(C)C)c7ccc(cc7)c8sccn8	KOO	n-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-l-valyl-l-prolyl-n-(5-{2-[(3r)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1h-isoindol-4-yl}pent-4-yn-1-yl)-n-methyl-n~3~-[4-(1,3-thiazol-2-yl)phenyl]-beta-alaninamide
CO[P](O)(O)=O	KOP	methyl dihydrogen phosphate
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccc(F)cc4)[C@H](O)[C@@H](O)[C@@H]1O	KOQ	(2~{s},3~{r},4~{s},5~{s},6~{r})-2-[(2~{s},3~{r},4~{s},5~{r},6~{r})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
N[C@@H](CCSN[S@](=O)C[C@H](N)C(O)=O)C(O)=O	KOR	l-homocysteine-s-n-s-l-cysteine
CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(=C\[C@H](C)[C@H]1O)C)C)C2=O	KOS	17-desmethoxy-17-n,n-dimethylaminoethylamino-geldanamycin
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2cc(nn2)c3ccccc3	KOT	1-beta-d-glucopyranosyl-4-phenyl-1h-1,2,3-triazole
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CO)C(O)=O)c1O	KOU	(e)-n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-l-serine
CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(N)=O)/c3occc3	KOV	(6r,7r)-3-[(carbamoyloxy)methyl]-7-{[(2z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cccc(F)c4)[C@H](O)[C@@H](O)[C@@H]1O	KOW	(2~{s},3~{r},4~{s},5~{s},6~{r})-2-[(2~{s},3~{r},4~{s},5~{r},6~{r})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
Clc1ccccc1CSC2=NC(=O)N=CC2	KOX	4-[(2-chlorophenyl)methylsulfanyl]-5~{h}-pyrimidin-2-one
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COc4cccc(CCC(=O)c5ccccc5C(O)=O)c4)[C@@H](O)[C@H]3O	KOY	5'-o-{3-[3-(2-carboxyphenyl)-3-oxopropyl]phenyl}adenosine
OC[C@H]1O[C@H](Sc2cccc(Cl)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4	KOZ	(2~{r},3~{r},4~{s},5~{r},6~{r})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Clc1cccc(c1)N(CCC2CCCCC2)C(=O)Nc3cccnc3	KP0	n-(3-chlorophenyl)-n-(2-cyclohexylethyl)-n'-(pyridin-3-yl)urea
CC(C)(O)CC(C)(C)O	KP1	2,4-dimethylpentane-2,4-diol
Nc1nc(N)c2c([nH]cc2c3ccccc3)n1	KP2	5-phenyl-7h-pyrrolo[2,3-d]pyrimidine-2,4-diamine
COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)Cn3cc(COC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)nn3	KP3	5'-o-({1-[(2e)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-methylbut-2-en-1-yl]-1h-1,2,3-triazol-4-yl}methyl)adenosine
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccccc4F)[C@H](O)[C@@H](O)[C@@H]1O	KP5	(2~{s},3~{r},4~{s},5~{s},6~{r})-2-[(2~{s},3~{r},4~{s},5~{r},6~{r})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
Cn1nc(C)c(CCO)c1C	KP6	2-(1,3,5-trimethyl-1h-pyrazol-4-yl)ethanol
OC[C@H]1O[C@H](Sc2ccccc2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4	KP8	(2~{r},3~{r},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
CCC/1=C(C)C(=O)NC/1=C/c2[nH]c(/C=C/3N=C(C[C@H]4NC(=O)C(=C4C)C=C)C(=C/3/C=C/C(O)=O)C)c(CCC(O)=O)c2C	KP9	bilin 618 (single linked)
OC(=O)C(=O)CCC[P](O)(O)=O	KPA	2-oxo-5-phosphonopentanoic acid
OC[C@H]1O[C@H](Sc2cccc(F)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4	KPB	(2~{r},3~{r},4~{s},5~{r},6~{r})-2-(3-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
CC(=O)CSCC[S](O)(=O)=O	KPC	(2-[2-ketopropylthio]ethanesulfonate
N[C@@H](CCCCN=C(CF)C(O)=O)C(O)=O	KPF	n-(1-carboxy-2-fluoro-ethenyl) lysine
OC(O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO[P](O)(O)=O	KPG	[(3s,4r,5s)-3,4,5,6,6-pentahydroxy-2-oxo-hexyl] dihydrogen phosphate
NCCCC[C@H](N)[P](O)(O)=O	KPH	[(1r)-1,5-diaminopentyl]phosphonic acid
CC(=NCCCC[C@H](N)C(O)=O)C(O)=O	KPI	(2s)-2-amino-6-[(1-hydroxy-1-oxo-propan-2-ylidene)amino]hexanoic acid
CN1CCC[C@@H]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2	KPJ	6-[2-(2,3-difluoro-5-{2-[(2s)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
Cc1cccc2scc(Cn3c(SCCCC(O)=O)nc4ccccc34)c12	KPK	4-({1-[(4-methyl-1-benzothiophen-3-yl)methyl]-1h-benzimidazol-2-yl}sulfanyl)butanoic acid
CC(C)(CO)C(=O)C(O)=O	KPL	ketopantoate
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](O)[C@@H]2NC(C)=O)C(O)=O)[C@@H]1O	KPM	2-(acetylamino)-4-o-{2-(acetylamino)-4,6-o-[(1s)-1-carboxyethylidene]-2-deoxy-beta-d-mannopyranosyl}-2-deoxy-beta-d-glucopyranose
NCCN(CC(O)=O)C(=O)Cc1ccc(nc1)c2ccccn2	KPN	n-(2-aminoethyl)-n-(2,2'-bipyridin-5-ylacetyl)glycine
NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)Cc4cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c4	KPO	1-[(8~{r},15~{s},18~{s})-15-(4-azanylbutyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
N[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	KPQ	1,1,2,2,3,3,4,4,4-nonakis(fluoranyl)butane-1-sulfonamide
C[C@H](N)C(=O)\C=C\O[P](O)(O)=O	KPR	[(~{e},4~{s})-4-azanyl-3-oxidanylidene-pent-1-enyl] dihydrogen phosphate
O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)CC1=CNC(=O)NC1=O	KPS	pseudouridine 5'-phosphate, linear
C1Oc2cc3CC[n+]4cc5c6OCOc6ccc5cc4c3cc2O1	KPT	6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCO)C(O)=O)c1O	KPU	(2~{s})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-oxidanyl-butanoic acid
OC(=O)C(=O)CCCc1ccccc1	KPV	5-phenyl-2-keto-valeric acid
Cc1cccc(n1)c2nn3CC(C)(C)Cc3c2c4ccnc(Nc5ccc(cc5)[S](N)(=O)=O)c4	KPW	4-[[4-[5,5-dimethyl-2-(6-methylpyridin-2-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]pyridin-2-yl]amino]benzenesulfonamide
CC[C@@H]/1[C@@H](C)C(=O)NC/1=C/C2=N\C(=C/c3[nH]c(C[C@H]4NC(=O)C(=C4C)C=C)c(C)c3/C=C/C(O)=O)C(=C2C)CCC(O)=O	KPX	bilin 584 (single linked)
CC(=NCCSC[C@H](N)C(O)=O)C(O)=O	KPY	(2r)-2-azanyl-3-[2-[(e)-(1-oxidanyl-1-oxidanylidene-propan-2-ylidene)amino]ethylsulfanyl]propanoic acid
COc1ccc(cc1)C2(CC2)NCc3c[nH]nc3c4sccc4	KQ0	1-(4-methoxyphenyl)-~{n}-[(3-thiophen-2-yl-1~{h}-pyrazol-4-yl)methyl]cyclopropan-1-amine
Clc1cccc(c1)N(CCN2CCOCC2)C(=O)Nc3cccnc3	KQ3	n-(3-chlorophenyl)-n-[2-(morpholin-4-yl)ethyl]-n'-(pyridin-3-yl)urea
CC[C@@H]/1[C@@H](C)C(=O)NC/1=C/C2=N\C(=C/c3[nH]c(C[C@H]4NC(=O)C(=C4C)CC)c(C)c3/C=C/C(O)=O)C(=C2C)CCC(O)=O	KQ6	bilin 584 (doubly linked)
CN1CCC[C@H]1CCNc2ccc(cn2)C(=O)Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C	KQ7	n-(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)-6-({2-[(2s)-1-methylpyrrolidin-2-yl]ethyl}amino)py ridine-3-carboxamide
C[C@@H](O)[C@H]([C@H]1NC(=C(S[C@@H]2CN[C@H](CN[S](N)(=O)=O)C2)[C@@H]1C)C(O)=O)C(O)=O	KQ8	(2~{r},3~{r})-2-[(2~{s},3~{r})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-4-[(3~{s},5~{s})-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2,3-dihydro-1~{h}-pyrrole-5-carboxylic acid
CN(C)CC1(N)CCC1	KQ9	1-[(dimethylamino)methyl]cyclobutan-1-amine
[OH2+][Mg](F)(F)F	KQB	trifluoromagnesate monohydrate
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1F	KQC	(2r,3r,4r,5s,6r)-5-fluoranyl-6-(hydroxymethyl)oxane-2,3,4-triol
O=C(N[C@H]1C[C@@H]1c2ccccc2)[C@@H]3CN(C[C@H]3C(=O)N[C@H]4C[C@@H]4c5ccccc5)C(=O)c6ccc(cc6)C(=O)N7C[C@H]([C@@H](C7)C(=O)N[C@H]8C[C@@H]8c9ccccc9)C(=O)N[C@H]%10C[C@@H]%10c%11ccccc%11	KQD	(3s,4s,3's,4's)-1,1'-(1,4-phenylenedicarbonyl)bis{n~3~,n~4~-bis[(1s,2r)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxami de}
FC(F)(F)Oc1cccc(c1)c2cnc3ccc(nn23)c4ccncc4	KQE	6-pyridin-4-yl-3-[3-(trifluoromethyloxy)phenyl]imidazo[1,2-b]pyridazine
OC(=O)c1ccc(cc1)c2occc2	KQF	4-(furan-2-yl)benzoic acid
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN=[N+]=[N-])C=O	KQI	6-azido-n-[(2s)-1-oxidanylidene-1-[[(2s,3r)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide
CN(C)c1nccc(n1)c2cnn3ncccc23	KQK	~{n},~{n}-dimethyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
Cc1ccncc1NC(=O)Cc2cccc(c2)C(F)(F)F	KQL	n-(4-methylpyridin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CCCCCN=[N+]=[N-])C=O	KQN	6-azido-n-[(2s)-1-oxidanylidene-1-[[(2s,3r)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]propan-2-yl]hexanamide
COc1ccc(cc1)C2(CCCCC2)C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc4ccc5[nH]ncc5n4	KQO	(2~{r},4~{r})-4-fluoranyl-1-[1-(4-methoxyphenyl)cyclohexyl]carbonyl-~{n}-(1~{h}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CC(C)(O)c1ccc(cc1)c2cc(Cl)cc(c2)C3(CCC3)C(N)=N	KQP	1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide
COc1cc2c(cc1Nc3nc4[nH]ccc4c(Nc5ccsc5C(N)=O)n3)N(CCC2(C)C)C(=O)CN(C)C	KQQ	3-[(2-{[1-(n,n-dimethylglycyl)-6-methoxy-4,4-dimethyl-1,2,3,4-tetrahydroquinolin-7-yl]amino}-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide
OC(=O)c1ccc(cc1)c2sccc2	KQR	4-(thiophen-2-yl)benzoic acid
C[C@@H](CC(=O)NCc1ccc2NC(=O)Nc2c1)c3ccccc3F	KQS	(3s)-3-(2-fluorophenyl)-n-((2-oxo-2,3-dihydro-1h-benzo[d]imidazol-5-yl)methyl)butanamide)
COc1ccc2c(CCCc3ccncc3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC	KQT	berberine
CCCC[Se]C[C@@H](O)C[Se]c1ccc(cc1)[S](N)(=O)=O	KQU	4-[(2r)-3-butylselanyl-2-oxidanyl-propyl]selanylbenzenesulfonamide
CC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)c3[nH]c4ccc(cc4c3)C(F)(F)[P](O)(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc5)c6ccccc6	KQV	[(2-{[(5s,8s,10ar)-3-acetyl-8-({(2s)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1h-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name)
CN(C1CC1)c2nccc(n2)c3cnn4ncccc34	KQW	~{n}-cyclopropyl-~{n}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
Cc1ccc(CC(=O)Nc2cnccc2C)cc1	KQX	2-(4-methylphenyl)-n-(4-methylpyridin-3-yl)acetamide
NCCCCCC(N)=O	KQY	6-aminohexanamide
CN(C)c1nccc(n1)c2c[nH]c3ncccc23	KQZ	~{n},~{n}-dimethyl-4-(1~{h}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
[Kr]	KR	krypton
CCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC	KR0	3-decanoyloxypropyl decanoate
CC(C)C1=C(N(Cc2cc(N)nc(F)c2)C(=O)NC1=O)C(=O)c3cc(C)cc(c3)C#N	KR1	3-({3-[(2-amino-6-fluoropyridin-4-yl)methyl]-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl}carbonyl)-5-methylbenzonitrile
N[C@@H](CC(=O)N1CCCCCN1C(=O)c2ccccc2)Cc3cc(F)c(F)cc3F	KR2	(2r)-4-(2-benzoyl-1,2-diazepan-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-amine
CCOC(=O)NCCCC[C@H](N)C(O)=O	KR3	n~6~-(ethoxycarbonyl)-l-lysine
CCc1nc(Nc2ccc(CCO)cc2)nc(n1)c3cccc(Cl)c3	KR4	2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol
Cc1cc(C)n(n1)C(=O)CCNc2ccc(cc2)[S](N)(=O)=O	KR5	4-{[3-(3,5-dimethyl-1h-pyrazol-1-yl)-3-oxopropyl]amino}benzenesulfonamide
CCCC[Se]C[C@H](O)C[Se]c1ccc(cc1)[S](N)(=O)=O	KR6	4-[(2s)-3-butylselanyl-2-oxidanyl-propyl]selanylbenzenesulfonamide
OC(=O)Cc1ccc(Cc2cc(nc(c2)C(F)(F)F)c3cccc(Cl)c3)cc1	KR7	(4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid
CN(c1ccccc1)c2nccc(n2)c3cnn4ncccc34	KR8	~{n}-methyl-~{n}-phenyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c3ccc4cncc(c5cc(OC(F)(F)F)ccc5OC)c4n3	KR9	~{n}-[(2~{s})-3-(1~{h}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]-8-[2-methoxy-5-(trifluoromethyloxy)phenyl]-1,6-naphthyridine-2-carboxamide
Oc1ccc(CC(=O)C(=O)Cc2ccccc2)cc1	KRA	kurasoin a
O=C(Cc1ccccc1)C(=O)Cc2c[nH]c3ccccc23	KRB	kurasoin b
CCc1ccc2ccccc2c1CNC(=O)c3c(OC)cc(O)c4c3OC5=CC(=C(C(C)=O)C(=O)[C@@]45C)O	KRC	(9as)-8-acetyl-n-[(2-ethylnaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
CCc1nc(Nc2ccc(CC(N)=O)cc2)nc(n1)c3cccc(Cl)c3	KRD	2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)acetamide
COc1cc(N[S](C)(=O)=O)cc(c1)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4	KRE	~{n}-[3-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-5-methoxy-phenyl]methanesulfonamide
CC(=O)N1CCN(CC1)[C@@H]2CCC[C@H](C2)NC(=O)c3[nH]c4c(C)ccc(F)c4c3	KRF	n-[(1r,3r)-3-(4-acetylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-1h-indole-2-carboxamide
CCOc1cc(cc(c1)c2c(C)onc2C)C(O)=O	KRG	3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxybenzoic acid
CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2c5cncn5C	KRH	5-methyl-3-(1-methyl-1h-imidazol-5-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-2h-pyrazolo[3,4-d]pyrimidine-4,6(5h,7h)-dione
N[C@@H](CCSC[C@@H](O)[C@@H](O)C(=O)CO)C(O)=O	KRI	(s)-2-amino-4-[(2s,3r)-2,3,5-trihydroxy-4-oxo-pentyl]mercapto-butyric acid
O=C(Nc1ccc(cc1C2=CCCCC2)C3CCNCC3)c4[nH]cc(n4)C#N	KRJ	4-cyano-n-(2-cyclohex-1-en-1-yl-4-piperidin-4-ylphenyl)-1h-imidazole-2-carboxamide
F[C@H]1CCN(C1)c2nccc(n2)c3cnn4ncccc34	KRK	3-[2-[(3~{s})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine
CN1CCN(CC1)c2ccc(NC(=O)c3oc(cc3)C#N)c(c2)N4CCCCC4	KRL	5-cyano-n-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide
C1CN(CCO1)c2cc([nH]n2)c3ccc(Oc4ccccc4)cc3	KRM	4-[5-(4-phenoxyphenyl)-1h-pyrazol-3-yl]morpholine
O[C@H](CCC(O)=O)c1ccccc1O	KRN	(4r)-4-hydroxy-4-(2-hydroxyphenyl)butanoic acid
Cc1cc(CCC2=C(NC(=O)NC2=O)C(O)=O)ccc1F	KRO	5-[2-(4-fluoro-3-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
CCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C	KRP	3-methyl-5-{[5-(1-methylethyl)-2,6-dioxo-3-propyl-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}benzonitrile
CNc1nccc(n1)c2cnn3ncccc23	KRQ	~{n}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1	KRS	cladosporin
OB(O)c1cccc(/C=C/C(O)=O)c1	KRT	(~{e})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid
O=C([C@H]1C[C@H](C[NH2+]1)c2ccccc2)N3Cc4ccccc4C3	KRU	1,3-dihydroisoindol-2-yl-[(2r,4s)-4-phenylpyrrolidin-1-ium-2-yl]methanone
CCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C	KRV	3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile
OCCn1cc(cn1)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2	KRW	2-{4-[1-(quinolin-6-ylmethyl)-1h-[1,2,3]triazolo[4,5-b]pyrazin-6-yl]-1h-pyrazol-1-yl}ethanol
COc1cccc(c1)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)F	KRX	6-(3-methoxyphenyl)-n-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
N[S](=O)(=O)c1ccc(cc1)N2C=CN(C2=O)c3ccc(F)cc3F	KRY	4-[3-(2,4-difluorophenyl)-2-oxo-2,3-dihydro-1h-imidazol-1-yl]benzene-1-sulfonamide
OC(=O)CC[C@H](NC(=O)NCC[C@H](NC(=O)CCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O	KRZ	(2~{s})-2-[[(3~{s})-3-[3-[(4-iodophenyl)carbonylamino]propanoylamino]-4-oxidanyl-4-oxidanylidene-butyl]carbamoylamino]pentanedioic acid
CCC(=O)N1CCN(CC1)Cc2ccc(F)cc2	KS0	1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}propan-1-one
Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C5CCCC5	KS1	1-cyclopentyl-3-(1h-pyrrolo[2,3-b]pyridin-5-yl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
Cc1ccc(cc1)c2[nH]c(nn2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O	KS2	(2~{r},3~{s},4~{r},5~{r},6~{s})-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-4~{h}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]nc(n2)c3ccc4ccccc4c3	KS3	(2~{r},3~{s},4~{r},5~{r},6~{s})-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{h}-1,2,4-triazol-5-yl)oxane-3,4,5-triol
COc1ccc(cc1OC)c2nn(C3CCC3)c4ncnc(N)c24	KS4	1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CC(C)n1nc(c2ccc3ncccc3c2)c4c(N)ncnc14	KS5	1-(1-methylethyl)-3-quinolin-6-yl-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CC(=O)N1CCN(CC1)[C@H]2CCC[C@H](C2)NC(=O)c3[nH]c4c(C)ccc(F)c4c3	KS6	n-[(1r,3s)-3-(4-acetylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-1h-indole-2-carboxamide
COc1cc(OC)cc(c1)c2noc(n2)N3CCN(C)C4(CCN(CC4)c5ccnc(C)c5)C3	KS7	4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methyl-9-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.5]undecane
OC(=O)[C@@H]1C[C@H](CN1C(=O)C[P](O)(=O)CCCCc2ccccc2)C3CCCCC3	KS8	fosinoprilat
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(C)=O	KS9	(phenylmethyl) n-[(3s,4s)-4-methyl-2-oxidanylidene-hexan-3-yl]carbamate
COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35	KSA	k-252a
N#Cc1ccc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9ccnc%10ccc%11ncc[n+]7c%11c9%10)[n+]%12ccnc%13ccc%14ncc[n+]8c%14c%12%13)c3nc2c1	KSB	lambda-[ru(tap2-dppz-cn)]2+
COc1ccc(Nc2nn3c(NCC4CC4)cc(C)nc3c2C(N)=O)cc1	KSC	7-[(cyclopropylmethyl)amino]-2-[(4-methoxyphenyl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
COc1cc(OCc2cccc(c2C)c3ccccc3)cc(OC)c1CN[C@H](C)C(O)=O	KSD	n-({2,6-dimethoxy-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)-d-alanine
COc1cc(Nc2nn3c(NCC(C)(C)N)cc(C)nc3c2C(N)=O)cc(OC)c1	KSE	7-[(2-amino-2-methylpropyl)amino]-2-[(3,5-dimethoxyphenyl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
Clc1ccccc1Nc2ncc(n3cncc23)c4ccccc4	KSF	n-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(O)=O	KSG	(1s,2r,3s,4r,5s,6s)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-4-{[carboxy(imino)methyl]amino}-2,3,4,6-tetradeoxy-alpha-d-arabino-hexopyranoside
CCc1cc(N2CCC[C@@H]2CO)n3nc(Nc4cc(OC)cc(OC)c4)c(C(N)=O)c3n1	KSH	2-[(3,5-dimethoxyphenyl)amino]-5-ethyl-7-[(2r)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CC(C)C[C@H]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O	KSI	1-[(3s)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one
OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccccc2O	KSJ	[(1s,2r)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetic acid
COc1cc(Nc2nn3c(NCC(C)(C)N)cc(nc3c2C(N)=O)C4CC4)cc(OC)c1	KSK	7-[(2-amino-2-methylpropyl)amino]-5-cyclopropyl-2-[(3,5-dimethoxyphenyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Cc1cccc(C)c1Nc2ncc(n3cncc23)c4ccccc4	KSL	n-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
C[C@H]1CN(CCN1)c2ccc3nc(Nc4c(C)cccc4Cl)c5cncn5c3c2	KSM	n-(2-chloro-6-methylphenyl)-8-[(3s)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine
N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O	KSN	(2~{s})-2-[[(4~{s})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid
OC(=O)C[C@H]1CCC[C@@H]1C(=O)c2ccccc2O	KSP	[(1r,2s)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetic acid
COc1ccc2n(C)cc(c3[nH]c4nccnc4c3)c2c1	KSR	6-(5-methoxy-1-methyl-1h-indol-3-yl)-5h-pyrrolo[2,3-b]pyrazine
CCSc1nc(cc2nccn12)c3ccc(OC)c(OC)c3	KSS	7-(3,4-dimethoxyphenyl)-5-(ethylsulfanyl)imidazo[1,2-c]pyrimidine
N[C@@H](CCCCNc1csc(c1)C(O)=O)C(O)=O	KST	n~6~-(5-carboxy-3-thienyl)-l-lysine
O=C1CCC(=O)N1c2ccccc2	KSU	1-phenylpyrrolidine-2,5-dione
CCO[P](O)(=O)OC[C@H](O)CO	KSV	(2r)-2,3-dihydroxypropyl ethyl hydrogen (s)-phosphate
CC1=CC=CC1=O	KSW	2-methylcyclopenta-2,4-dien-1-one
Cc1ccncc1NC(=O)Cc2cncc(c2)C#N	KSX	2-(5-cyanopyridin-3-yl)-n-(4-methylpyridin-3-yl)acetamide
Oc1cccc(CCCNc2cccc3C(=O)NC(=O)c23)c1	KSY	4-{[3-(3-hydroxyphenyl)propyl]amino}-1h-isoindole-1,3(2h)-dione
COc1ccc2n3c(C)nnc3[C@H](CC(=O)NCCCNC(=O)OC(C)(C)C)N=C(c4ccc(Cl)cc4)c2c1	KSZ	~{tert}-butyl ~{n}-[3-[2-[(4~{s})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{h}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]propyl]carbamate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4ccccc4O)[C@@H](O)[C@H]3O	KT0	5'-o-[(2-hydroxybenzoyl)sulfamoyl]adenosine
COc1cc(O)ccc1CCCNc2cccc3C(=O)NC(=O)c23	KT1	4-{[3-(4-hydroxy-2-methoxyphenyl)propyl]amino}-1h-isoindole-1,3(2h)-dione
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@H]4O)n6ccc7c(N)ncnc67	KT2	2-azanyl-9-[(1~{r},6~{r},8~{r},9~{r},10~{s},15~{r},17~{r},18~{r})-8-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{h}-purin-6-one
Nc1nc(N)c(CCC[C@@H](c2ccc(cc2)C(=O)N[C@@H](CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)(O)C(F)(F)F)c(O)n1	KT3	n-{4-4-(2,4-diamino-6-oxo-1,6-dihydro-pyrimidin-5-yl)-1-(2,2,2-trifluoro-1,1-dihydroxy-ethyl)-but-2-yl-benzoyl}-gamma-glutamyl-gamma-glutamyl-glutamic acid
Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)c(O)c1	KT4	4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1h-isoindole-1,3(2h)-dione
Nc1nc(N)c(CCC[C@@H](c2ccc(cc2)C(=O)N[C@@H](CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)(O)C(F)(F)F)c(O)n1	KT5	n-{4-4-(2,4-diamino-6-oxo-1,6-dihydro-pyrimidin-5-yl)-1-(2,2,2-trifluoro-1,1-dihydroxy-ethyl)-but-2-yl-benzoyl}-gamma-glutamyl-gamma-glutamyl-gamma-glutamyl-gamma-glutamyl-glutamic acid
OCCNC(=O)c1cc(Cl)c(Cl)cc1S	KT6	4,5-bis(chloranyl)-n-(2-hydroxyethyl)-2-sulfanyl-benzamide
Oc1ccc2C(=O)NC(=O)c2c1	KT7	5-hydroxy-1h-isoindole-1,3(2h)-dione
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@H]4O)n6cnc7c(N)ncnc67	KT8	2'3'-cyclic-gmp-2'f-2'damp
Cc1cc(NC(=O)Cc2cncnc2)cc(O[C@H]3CC(=O)N3)c1	KT9	n-(3-methyl-5-{[(2s)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide
OC(=O)C[C@H]1CCCC(=O)C1	KTA	(s)-cyclohexanone-2-acetate
OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)C(O)=O	KTB	neugc gm3
CCCCCCCCC(=O)CCCCCCCCC(O)=O	KTC	10-oxooctadecanoic acid
O=C(NCC(=O)c1ccccc1)Nc2ccc3nnsc3c2	KTD	1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)urea
OC[C@H](O)[C@H](O)CO[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O	KTE	(2~{s},3~{r})-4-[(2~{r},3~{s},4~{s},5~{r})-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxybutane-1,2,3-triol
O=C1C=C(Nc2n1ncc2C(=O)N3CC[C@H](C3)C#N)c4ccc(cc4)C5CCCCC5	KTF	(3r)-1-[(8s)-5-(4-cyclohexylphenyl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidine-3-carbonitrile
Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)cc1	KTG	4-{[3-(4-hydroxyphenyl)propyl]amino}-1h-isoindole-1,3(2h)-dione
O=Cc1sccn1	KTH	2-ketothiazole
COc1ccc(NC(=O)\C=C(Cl)/[S](=O)(=O)Cc2ccccc2Cl)nc1	KTI	(e)-3-chloranyl-3-[(2-chlorophenyl)methylsulfonyl]-n-(5-methoxypyridin-2-yl)prop-2-enamide
Nc1n[nH]cc1c2ccc(O)cc2	KTJ	4-(3-amino-1h-pyrazol-4-yl)phenol
Nc1n[nH]c(c2ccc(O)cc2O)c1c3ccc(O)cc3	KTK	4-[3-amino-4-(4-hydroxyphenyl)-1h-pyrazol-5-yl]benzene-1,3-diol
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O[S]([O-])(=O)=O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	KTL	(1s,2r,3r,4s)-1-{(1s)-2-[(2r,3s,4s)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl}-2,3,4,5-tetrahydroxypentyl sulfate
Oc1ccccc1CNc2cccc3C(=O)NC(=O)c23	KTM	4-{[(2-hydroxyphenyl)methyl]amino}-1h-isoindole-1,3(2h)-dione
CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2	KTN	cis-1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine
ON1[C@H]2CCC[C@@H]1CC(=O)C2	KTO	(1~{s},5~{r})-9-oxidanyl-9-azabicyclo[3.3.1]nonan-3-one
O[P](O)(=O)[C@@H](C(=O)c1ccc2ccccc2c1)c3cccc4ccccc34	KTP	(2-naphthalen-2-yl-1-naphthalen-1-yl-2-oxo-ethyl)-phosphonic acid
COc1ccc(CCNc2n3ccccc3nc2c4ccc(cc4)[N+]([O-])=O)cc1	KTQ	~{n}-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-amine
OC(=O)[C@@H]1CCn2c1ccc2C(=O)c3ccccc3	KTR	(1r)-5-benzoyl-2,3-dihydro-1h-pyrrolizine-1-carboxylic acid
OC[C@@H](O)C1=C[C@H](O)C[C@@](OCC=C)(O1)C(O)=O	KTU	prop-2-en-1-yl 3,5-dideoxy-alpha-d-threo-oct-5-en-2-ulopyranosidonic acid
Oc1cccc(CNc2cccc3C(=O)NC(=O)c23)c1	KTV	4-{[(3-hydroxyphenyl)methyl]amino}-1h-isoindole-1,3(2h)-dione
NC(=N)c1sc2cccc(Cl)c2c1	KTW	4-chloranyl-1-benzothiophene-2-carboximidamide
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN	KTY	desferrioxamine b
CN(C)c1nc(N)nc2[nH]c(c3ccccc3)c(c4ccccc4)c12	KTZ	n4,n4-dimethyl-5,6-diphenyl-7h-pyrrolo[2,3-d]pyrimidine-2,4-diamine
OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)c3c(Cl)cncc3Cl)C(=O)NCC[S](=O)(=O)c4ccccc4	KU0	2-[(2s)-1-(3,5-dichloropyridine-4-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-n-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide
OC(=O)CNC(=O)C1=NNc2ccccc2C1=O	KU1	n-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)glycine
OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NCCOc4ccccc4	KU2	2-[(2s)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-5-hydroxy-6-oxo-n-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
CC(C)c1cc(c(O)c2cnoc12)C(=O)N3Cc4ccc(F)cc4C3	KU3	(5-fluoroisoindolin-2-yl)(4-hydroxy-5-isopropylbenzo[d]isoxazol-7-yl)methanone
OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)CCc3ccccc3Cl)C(=O)NCCOc4ccccc4	KU4	2-{(2s)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-n-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NCC[S](=O)(=O)c4ccccc4	KU5	2-[(2s)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-5-hydroxy-6-oxo-n-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide
Clc1ccc2OCC[C@@H](C(=O)Nc3nncn3C4CC4)c2c1	KU6	(4r)-6-chloro-n-(4-cyclopropyl-4h-1,2,4-triazol-3-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)COc3ccccc3F)C(=O)NCCOc4ccccc4	KU7	2-{(2s)-1-[(2-fluorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-n-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4	KU8	4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2h)-one
OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NC4Cc5ccccc5C4	KU9	2-[(2s)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-n-(2,3-dihydro-1h-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide
OC1(CC1)C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)c4oc5ccccc5n4	KUA	{4-[4-(1,3-benzoxazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}(1-hydroxycyclopropyl)methanone
C[C@H](Nc1cc(F)c(cc1Cl)[S](=O)(=O)Nc2cscn2)c3cc(F)ccc3F	KUB	4-[[(1~{s})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{n}-(1,3-thiazol-4-yl)benzenesulfonamide
Oc1ccc(cc1C(=O)n2cc3ccc(F)cc3c2)C(=O)n4cc5cccc(F)c5c4	KUC	[5-(4-fluoro-2h-isoindole-2-carbonyl)-2-hydroxyphenyl](5-fluoro-2h-isoindol-2-yl)methanone
OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccccc2	KUD	[(1s,2r)-2-(benzenecarbonyl)cyclopentyl]acetic acid
COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCCCCCC4	KUE	~{n}-[5-(azocan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{h}-phthalazin-1-yl)ethanamide
Cc1ccc2C=CNC(=O)c2c1	KUF	7-methyl-2h-isoquinolin-1-one
OC(=O)C[C@H]1CCC[C@@H]1C(=O)c2ccccc2	KUG	[(1r,2s)-2-(benzenecarbonyl)cyclopentyl]acetic acid
CCN(CC)[S](=O)(=O)c1ccc(OC)c(NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)c1	KUH	~{n}-[5-(diethylsulfamoyl)-2-methoxy-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{h}-cyclohepta[c]pyrrole-1-carboxamide
CCOC(=O)c1cnn2C(=O)C=C(Nc12)c3ccc(cc3)C(F)(F)F	KUI	ethyl (8s)-7-oxo-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CO[C@@H](C)[C@H]1C[C@H](C)[C@@H](O1)[C@@H](C)\C=C\[C@@H](O)CC[C@@H](C)\C=C(/CO)[C@H]2OC(\[C@@H](C)[C@H]3[C@H](C)CCC[C@H]23)=C4/C(=O)COC4=O	KUJ	(3e)-3-{(1s,4s,4as,5r,8as)-1-[(2e,4r,7s,8e,10s)-1,7-dihydroxy-10-{(2r,3s,5r)-5-[(1s)-1-methoxyethyl]-3-methyloxolan-2-yl}-4-methylundeca-2,8-dien-2-yl]-4,5-dimethyloctahydro-3h-2-benzopyran-3-ylidene}oxolane-2,4-dione
NC1=NC(=O)[C@@H](NC(=O)Nc2ccc(nc2)C(=O)N[C@@H](CCc3[nH]nnn3)C(O)=O)C(=N1)N	KUK	(2~{s})-2-[[5-[[2,4-bis(azanyl)-6-oxidanylidene-5~{h}-pyrimidin-5-yl]carbamoylamino]pyridin-2-yl]carbonylamino]-4-(1~{h}-1,2,3,4-tetrazol-5-yl)butanoic acid
C[S](=O)(=O)c1ccc(F)c(c1)N2C(=O)CCC2=O	KUL	1-(2-fluoranyl-5-methylsulfonyl-phenyl)pyrrolidine-2,5-dione
COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[nH]c4ccccc34	KUM	[2-(1h-indol-3-yl)-1h-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone
NC1=NC(=O)C(=C(N)N1)CC(=O)Nc2cnc(c(F)c2)C(=O)N[C@@H](CCC(O)=O)C(O)=O	KUN	(e,4s)-4-[[5-[2-[2,6-bis(azanyl)-4-oxidanylidene-1h-pyrimidin-5-yl]ethanoylamino]-3-fluoranyl-pyridin-2-yl]carbonylamino]pent-2-enedioic acid
COc1ccccc1[C@H]2OCCCN(CC(=O)N(CC(C)(C)C)c3ccc(Cl)cc23)C(=O)N4CCC(CC4)CC(O)=O	KUO	2-[1-[[(10~{s})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3-oxidanylidene-9-oxa-2,5-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]carbonyl]piperidin-4-yl]ethanoic acid
COc1ccc(Cc2cnc(N)nc2N)cc1OC	KUP	5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c[nH]c(n2)c3ccccc3	KUQ	(2~{r},3~{s},4~{r},5~{r},6~{s})-2-(hydroxymethyl)-6-(2-phenyl-1~{h}-imidazol-4-yl)oxane-3,4,5-triol
Cc1nccnc1c2nn3C(=O)C=C(Nc3c2C(=O)N4CC(CF)C4)c5ccc(cc5)C6CCCCC6	KUR	(8s)-5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7(4h)-one
Clc1ccc(NC(=O)\C=C/C=O)cc1	KUS	(z)-n-(4-chlorophenyl)-4-oxidanylidene-but-2-enamide
OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC=O)C(O)=O	KUT	kut [2-(2-[2-(2-[2-(octadecandioyl-gamma-glu)amino]ethoxy)ethoxy]acetylamino)ethoxy]ethoxy)acetyl]
CC(C)[C@@H](C(=O)Nc1cnccc1C)c2cccc(Cl)c2	KUU	(2r)-2-(3-chlorophenyl)-3-methyl-n-(4-methylpyridin-3-yl)butanamide
Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CC[C@@H](N)[C@H](F)CC4	KUV	5-amino-n-{5-[(4r,5r)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1h-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CC(C)N1C(=O)C(=C(c2ccccc2)[S]1(=O)=O)NC3CCN(CC3)c4ncc(CC(O)=O)cc4Cl	KUW	2-[5-chloranyl-6-[4-[[1,1,3-tris(oxidanylidene)-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl]amino]piperidin-1-yl]pyridin-3-yl]ethanoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4ccc(cc4O)C#N)[C@@H](O)[C@H]3O	KUX	5'-o-[(4-cyano-2-hydroxybenzoyl)sulfamoyl]adenosine
Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CCC[C@H](N)CC4	KUY	5-amino-n-{5-[(4s)-4-aminoazepan-1-yl]-1-methyl-1h-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
OC(=O)c1cc(I)c(n2ccc(F)c2)c(I)c1O	KV0	4-(3-fluoranylpyrrol-1-yl)-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid
CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c2coc3ccccc23)NC(=O)c4cc(CC)nn4C	KV1	n-((3r,5s)-1-(benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl)-3-ethyl-1-methyl-1h-pyrazole-5-carboxamide
COc1ccccc1[C@H]2OCCN([C@@H]3CCC[C@@H](C3)C(O)=O)C(=O)CC(=O)N(CC(C)(C)C)c4ccc(Cl)cc24	KV3	(1~{s},3~{r})-3-[(10~{s})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-bis(oxidanylidene)-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]cyclohexane-1-carboxylic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCCNCc4ccc(cc4)c5ccc(Cl)cc5)[C@@H](O)[C@H]3O	KV4	5'-s-(4-{[(4'-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)-5'-thioadenosine
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c[nH]c(n2)c3ccc4ccccc4c3	KV5	(2~{r},3~{s},4~{r},5~{r},6~{s})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1~{h}-imidazol-4-yl)oxane-3,4,5-triol
CCCCCCCCCCCCCC[C@@H](N)CC(O)=O	KV6	(3r)-3-aminoheptadecanoic acid
O=C(NCc1cccnc1)c2cc(cc3OCCOc23)c4csc5C(=O)C=C(Oc45)N6CCOCC6	KV9	7-[5-(morpholin-4-yl)-7-oxo-7h-thieno[3,2-b]pyran-3-yl]-n-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
OC(=O)c1cc(I)c(n2cc(F)c(F)c2)c(I)c1O	KVA	4-[3,4-bis(fluoranyl)pyrrol-1-yl]-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid
OC(=O)Cc1ccc(COc2cccc(c2)c3c(Cc4ccccc4)cnc5c3cccc5C(F)(F)F)cc1	KVB	2-[4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]ethanoic acid
C[C@H]1Oc2nc(cnc2N)c3n4cc(ccc4nc3CN(C)C(=O)c5ccc(F)cc15)C#N	KVC	(5r)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile
OC(=O)c1cncc(c1)C#Cc2ccccc2	KVD	5-(phenylethynyl)pyridine-3-carboxylic acid
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2scc(n2)c3ccc4ccccc4c3	KVE	(2~{r},3~{s},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1,3-thiazol-2-yl)oxane-3,4,5-triol
CC[C@H](C(=O)Nc1cnncc1C)c2cccc(Cl)c2	KVF	(2s)-2-(3-chlorophenyl)-n-(5-methylpyridazin-4-yl)butanamide
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2csc(n2)c3ccc4ccccc4c3	KVH	(2~{r},3~{s},4~{r},5~{r},6~{s})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1,3-thiazol-4-yl)oxane-3,4,5-triol
CCCC[C@H](CC(=O)[C@H](CCCC)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O	KVI	(2s)-2-{[(2r,5s)-5-{[(2s,3s)-2-{[(2s,3r)-2-(acetylamino)-3-hydroxybutanoyl]amino}-3-methylpentanoyl]amino}-2-butyl-4-oxononanoyl]amino}-n~1~-[(2s)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide
C[C@H]1OC(=O)N([C@H]1CO)c2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4C(F)(F)F	KVJ	(4s,5r)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one
CC(C)N1[C@@H](O)C(=C(c2ccccc2)[S]1(=O)=O)NCCCCc3cccc(n3)[S](N)(=O)=O	KVK	6-[4-[[3-oxidanyl-1,1-bis(oxidanylidene)-5-phenyl-2-propan-2-yl-3~{h}-1,2-thiazol-4-yl]amino]butyl]pyridine-2-sulfonamide
ON1C(=O)C[C@@H](C1=O)[P](O)(O)=O	KVM	[(3s)-1-hydroxy-2,5-dioxopyrrolidin-3-yl]phosphonic acid
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2nnc(n2)c3ccccc3	KVN	(2~{r},3~{s},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-6-(5-phenyl-1,2,3,4-tetrazol-2-yl)oxane-3,4,5-triol
Cc1ccnc(C)c1NC(=O)Cc2cccc(Cl)c2	KVO	2-(3-chlorophenyl)-n-(2,4-dimethylpyridin-3-yl)acetamide
C[N+](C)(C)C[C@H](O)[P](O)(O)=O	KVP	(2r)-2-hydroxy-n,n,n-trimethyl-2-phosphonoethan-1-aminium
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2csc(n2)c3ccccc3	KVQ	(2~{r},3~{s},4~{r},5~{r},6~{s})-2-(hydroxymethyl)-6-(2-phenyl-1,3-thiazol-4-yl)oxane-3,4,5-triol
COc1ccc2SCCN(Cc3ccc(cc3)C(O)=O)Cc2c1	KVR	4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5h)-yl)methyl]benzoic acid
CCCC[C@H](CC(O)(O)[C@H](CCCC)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O	KVS	n~2~-[(2r,5s)-5-({(2s,3s)-2-[(n-acetyl-l-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-l-glutaminyl-l-argininamide
Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1[S](=O)(=O)N3CCCCCC3	KVT	~{n}-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[4,4-dimethyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide
ONC(=O)Nc1ccc(Cl)cc1Cl	KVU	1-(2,4-dichlorophenyl)-3-oxidanyl-urea
C[N+](C)(C)CC[P](O)(O)=O	KVV	n,n,n-trimethyl-2-phosphonoethan-1-aminium
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2scc(n2)c3ccccc3	KVW	(2~{r},3~{s},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-6-(4-phenyl-1,3-thiazol-2-yl)oxane-3,4,5-triol
OCc1ccncc1NC(=O)[C@@H]2COc3ccc(Cl)cc23	KVX	(3s)-5-chloro-n-[4-(hydroxymethyl)pyridin-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N)cn3C)cn2C)cn1C	KVY	4-amino-1-methyl-n-{1-methyl-5-[(1-methyl-5-{[3-(methylamino)-3-oxopropyl]carbamoyl}-1h-pyrrol-3-yl)carbamoyl]-1h-pyrrol-3-yl}-1h-pyrrole-2-carboxamide
CN(C)[S](=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc34)C2=O)ccc1Cl	KVZ	2-[(4~{r})-2',5'-bis(oxidanylidene)spiro[2,3-dihydro-1~{h}-naphthalene-4,4'-imidazolidine]-1'-yl]-~{n}-[4-chloranyl-3-(dimethylsulfamoyl)phenyl]ethanamide
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COCC)O[P](O)(=O)OC[C@H](N)C(O)=O	KW0	(2~{s})-2-azanyl-3-[[(2~{r})-1-ethoxy-3-[(~{z})-octadec-9-enoyl]oxy-propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propanoic acid
Cc1onc(NC(=O)CSCC(O)=O)c1Br	KW1	({2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl}sulfanyl)acetic acid
C[C@H]1[C@@H](C[C@@H]2C[C@H]1C2(C)C)NCc3cn([C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c5ccccc35	KW2	(2~{r},3~{r},4~{s},5~{r})-2-[3-[[[(1~{r},2~{r},3~{r},5~{s})-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]indol-1-yl]oxane-3,4,5-triol
CCOC[C@H](COC(=O)CCc1ccccc1OCc2cccc(Oc3ccccc3)c2)O[P](O)(=O)OC[C@H](N)C(O)=O	KW3	(2~{s})-2-azanyl-3-[[(2~{r})-1-ethoxy-3-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propanoic acid
CC(C)CC[C@@H](N)C(O)=O	KW4	5-methyl-d-norleucine
C[C@H]1CCCN(C1)[S](=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Br	KW5	2-[2,5-bis(oxidanylidene)imidazolidin-1-yl]-~{n}-[4-bromanyl-3-[(3~{s})-3-methylpiperidin-1-yl]sulfonyl-phenyl]ethanamide
Nc1ncnc2n(cc(C#Cc3cnc4ccccc4c3)c12)[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O	KW6	(2r,3r,4s,5r)-2-[4-azanyl-5-(2-quinolin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
COC(=O)c1[nH]cc(c1N)c2ccccc2F	KW7	methyl 3-amino-4-(2-fluorophenyl)-1h-pyrrole-2-carboxylate
CC[C@@H]1NCCc2c1[nH]c3ccccc23	KW8	(1~{s})-1-ethyl-2,3,4,9-tetrahydro-1~{h}-pyrido[3,4-b]indole
COc1ccccc1OCCNC(=O)C2=CC(=O)Nc3cc(F)ccc23	KW9	7-fluoro-n-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
CNCc1oc(cc1)c2cc(Cl)cc(Cl)c2	KWA	1-[5-(3,5-dichlorophenyl)furan-2-yl]-n-methylmethanamine
Oc1ccc(cc1C([O-])=O)C2CCCCC2	KWB	5-cyclohexyl-2-hydroxybenzoate
Fc1ccc(cc1)c2csc(n2)N3CCNCC3	KWC	1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine
Clc1ccc(cc1Cl)c2csc(NC(=O)CC#N)n2	KWD	2-cyano-~{n}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide
O=C1N(Cc2ccccc2)C(=O)C(=C1Cc3ccccc3)NCCCCc4ccccc4	KWE	3-(4-phenylbutylamino)-1,4-bis(phenylmethyl)pyrrole-2,5-dione
NC1=NC(=O)c2ncn([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@H]4O)n6cc(c7ccc(cc7)c8ccc9ccccc9c8)c%10c(N)ncnc6%10)c2N1	KWF	2-azanyl-9-[(1~{r},6~{r},8~{r},9~{r},10~{s},15~{r},17~{r},18~{r})-8-[4-azanyl-5-(4-naphthalen-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-3~{h}-purin-6-one
OC(=O)c1cccc(C#Cc2ccccc2)c1n3cccc3	KWG	3-(phenylethynyl)-2-(1h-pyrrol-1-yl)benzoic acid
CCC[C@@H]1NCCc2c1[nH]c3ccccc23	KWH	(1~{s})-1-propyl-2,3,4,9-tetrahydro-1~{h}-pyrido[3,4-b]indole
Cn1nnnc1NC(=O)c2cccc3N(Cc4ccccc4Cl)C(=O)N(C)c23	KWI	1-[(2-chlorophenyl)methyl]-3-methyl-n-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-oxidanylidene-benzimidazole-4-carboxamide
C[C@H]1N(CC#C)c2nc(Nc3ccc4C(=O)NNc4c3)ncc2N(CC#C)C1=O	KWJ	(7r)-7-methyl-2-[(3-oxo-2,3-dihydro-1h-indazol-6-yl)amino]-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5h)-one
CC(C)CCNCCc1c[nH]c2ccccc12	KWK	~{n}-[2-(1~{h}-indol-3-yl)ethyl]-3-methyl-butan-1-amine
C1CN(CCN1)c2ccncc2CNCc3ccc4nccnc4c3	KWL	1-[4-(piperazin-1-yl)pyridin-3-yl]-n-[(quinoxalin-6-yl)methyl]methanamine
Cc1cc2N[C@H](O)C[C@@H](CC(=O)NC(=O)NCN(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)c2cc1C)c6ccccc6	KWM	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{s})-5-[(9~{s},11~{r})-15,16-dimethyl-11-oxidanyl-5,7-bis(oxidanylidene)-9-phenyl-2,4,6,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
C[C@H]1CC[C@@H](C)[C@@H]([C@H]1Nc2nc(ncc2F)c3c[nH]c4c(F)cc(F)cc34)C(O)=O	KWN	(1~{s},2~{s},3~{s},6~{r})-2-[[2-[5,7-bis(fluoranyl)-1~{h}-indol-3-yl]-5-fluoranyl-pyrimidin-4-yl]amino]-3,6-dimethyl-cyclohexane-1-carboxylic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@H]4O)n6cc(c7ccc(cc7)c8ccccc8)c9c(N)ncnc69	KWO	2-azanyl-9-[(1~{r},6~{r},8~{r},9~{r},10~{s},15~{r},17~{r},18~{r})-8-[4-azanyl-5-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{h}-purin-6-one
OCC[C@H]1CN(N=C1NC(=O)c2ccncc2)c3ccc(Cl)c(Cl)c3	KWP	~{n}-[(4~{s})-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-4-carboxamide
CC(C)C[C@@H]1NCCc2c1[nH]c3ccccc23	KWQ	(1~{s})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{h}-pyrido[3,4-b]indole
O=C1C[C@@H](N1)Oc2cccc(NC(=O)Cc3cccnc3)c2	KWR	n-(3-{[(2s)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyridin-3-yl)acetamide
C[C@@H](O)[C@H](N)C1=NC(=C)C(=O)N1CC(O)=O	KWS	{2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-methylidene-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
COC[C@H]1OC(=O)c2coc3C(=O)C4=C([C@@H](C[C@@]5(C)[C@H]4CCC5=O)OC(C)=O)[C@]1(C)c23	KWT	(1s,6br,9as,11r,11br)-9a,11b-dimethyl-1-[(methyloxy)methyl]-3,6,9-trioxo-1,6,6b,7,8,9,9a,10,11,11b-decahydro-3h-furo[4, 3,2-de]indeno[4,5-h][2]benzopyran-11-yl acetate
CNCc1ccc2nccnc2c1	KWU	n-methyl-1-(quinoxalin-6-yl)methanamine
CC(=O)NC1=NN(CC1)c2ccc(Cl)c(Cl)c2	KWV	~{n}-[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamide
NCCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3	KWW	1-(2-azanylethyl)-3-(3,4-dichlorophenyl)-~{n}-(phenylmethyl)pyrazole-4-carboxamide
OC(=O)[C@H]1CCCC[C@@H]1C(=O)Nc2ccc(F)c(Cl)c2	KWX	(1s,2s)-2-[(3-chloro-4-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CC(C)(C)c1ccc(cc1)C(=O)Nc2cc(nn2c3ccccc3)c4ccccc4	KWY	4-tert-butyl-n-(1,3-diphenyl-1h-pyrazol-5-yl)benzamide
FC(F)(F)c1cccc(c1)c2cc(CCCN3CCCCC3)nc(n2)C#N	KWZ	4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
Cc1[nH]nc2Nc3cc(ncc3C(=Nc12)c4ccccc4Cl)N5CCOCC5	KX0	tinengotinib
N#Cc1nc(CCCN2CCCCC2)cc(n1)C3CCCCCC3	KX1	4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile
CO[C@H]1C[C@H](C)CC2=C(NCCN3CCCC3)C(=O)C=C(NC(=O)/C(=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(=C/[C@H](C)[C@H]1O)C)C)C2=O	KX2	(4e,6z,8s,9s,10e,12s,13r,14s,16r)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-{[2-(pyrrolidin-1-yl)ethyl]amino}-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
NCc1ccc2nccnc2c1	KX3	1-(quinoxalin-6-yl)methanamine
OC(=O)CCn1cc(C(=O)NCCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3	KX5	3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid
Oc1ccccc1N2CC=C(NC2=O)c3cccc(c3)[N+]([O-])=O	KX7	icilin
OC(=O)CCCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3	KX8	4-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]butanoic acid
C[C@@H](C(=O)Nc1cnccc1n2cccn2)c3cccc(Cl)c3	KX9	(2r)-2-(3-chlorophenyl)-n-[(4m)-4-(1h-pyrazol-1-yl)pyridin-3-yl]propanamide
COc1ccccc1N2Cc3c(nc(C)c(CN)c3c4ccc(Cl)cc4Cl)C2=O	KXA	3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5,6-dihydro-7h-pyrrolo[3,4-b]pyridin-7-one
COCCN1Cc2c(nc(C)c(CN)c2c3ccc(Cl)cc3Cl)C1=O	KXB	3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5,6-dihydro-7h-pyrrolo[3,4-b]pyridin-7-one
CN(C)CCNCc1ccc2nccnc2c1	KXC	6-methylquinoxaline
NC1=NC(=O)c2ncn([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@H]4O)n6cc(c7ccc(COc8cccc9ccccc89)cc7)c%10c(N)ncnc6%10)c2N1	KXD	2-azanyl-9-[(1~{r},6~{r},8~{r},9~{r},10~{s},15~{r},17~{r},18~{r})-8-[4-azanyl-5-[4-(naphthalen-1-yloxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-3~{h}-purin-6-one
OC(=O)CCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3	KXE	3-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]propanoic acid
Cc1ccncc1NC(=O)Cc2cccc(O)c2	KXF	2-(3-hydroxyphenyl)-n-(4-methylpyridin-3-yl)acetamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H](S)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O	KXG	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{s},4~{r},5~{r})-3,4-bis(oxidanyl)-5-sulfanyl-oxolan-2-yl]methyl hydrogen phosphate
CCOC(=O)c1cn(CCCCN)nc1c2ccc(Cl)c(Cl)c2	KXH	ethyl 1-(4-azanylbutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate
CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCO)C(=O)Nc1ccccc1	KXJ	n~2~-[3-(2-hydroxyethoxy)propanoyl]-n-phenyl-n~6~-tetradecanethioyl-l-lysinamide
COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CCCCCC4	KXK	~{n}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{h}-cyclohepta[c]pyrrole-1-carboxamide
CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)CC(=O)NCCc2ccccn2	KXL	(2s)-n-[(2s)-1-(dimethylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]-2-oxidanyl-n'-(2-pyridin-2-ylethyl)butanediamide
Cc1cc2N(CCc3ccccc3)[C@H]4C(=O)NC(=O)N=C4N(C[C@@H](O)[C@@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)c2cc1C	KXM	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3r,4r)-5-[(4ar)-7,8-dimethyl-2,4-dioxo-5-(2-phenylethyl)-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2h)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3	KXN	(2r,3s)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2h-chromene-3,5,7-triol
Fc1cccc(c1)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)F	KXO	6-(3-fluorophenyl)-n-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	KXP	(2s)-1-{[(r)-hydroxy{[(1r,2r,3s,4r,5r,6s)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate
OC(=O)c1cccc2cc[nH]c12	KXQ	1~{h}-indole-7-carboxylic acid
Fc1cc(NC(=O)Cc2cncnc2)cc(O[C@H]3CC(=O)N3)c1	KXR	n-(3-fluoro-5-{[(2s)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide
COc1ccc(NC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1	KXS	(1r,2s,5r)-n-(4-methoxyphenyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide
c1ccc(cc1)c2ccc3nc(cn3c2)c4ccccc4	KXT	2,6-diphenylimidazo[1,2-a]pyridine
Cc1cc(CNC(=O)c2cc(CSc3nc(C)cc(C)n3)on2)ccn1	KXU	5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-n-[(2-methylpyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide
COc1cc(ccc1O)\C=C2/N=C([C@@H](N)CS)N(CC(O)=O)C2=O	KXV	{(4z)-2-[(1r)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}ac etic acid
N[C@@H](CCN(CCCNc1ccccn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O	KXW	(2~{s})-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-(pyridin-2-ylamino)propyl]amino]-2-azanyl-butanoic acid
CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)\C(C)=C\[C@@H]4CC[C@@H](O)[C@@H](C4)OC	KXX	(3s,4r,5s,8r,9e,12s,14s,15r,16s,18r,19r,22r,26as)-8-ethyl-5,19-dihydroxy-3-{(1e)-1-[(1r,3r,4r)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3h-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4h,23h)-tetrone
Cc1c(cc(C(F)F)c2cn(nc12)[C@@H](C(=O)Nc3sccn3)c4ncn5c4CCC56CC6)C#Cc7ccc(CN8CCC(CO)CC8)cc7	KXY	(2r)-2-[4-[bis(fluoranyl)methyl]-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-n-(1,3-thiazol-2-yl)ethanamide
OC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2	KXZ	3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoic acid
Cc1ccncc1NC(=O)C2(CC2)c3cccc(Cl)c3	KY0	1-(3-chlorophenyl)-n-(4-methylpyridin-3-yl)cyclopropane-1-carboxamide
Nc1ccccc1C(=O)CCC(O)=O	KY1	4-(2-aminophenyl)-4-oxobutanoic acid
NCCCN(CCCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	KY2	1-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]propyl]guanidine
CO[C@H]1C[C@H](OC)[C@@H](C[C@@H]1C(O)=O)c2sccc2	KY3	(1s,2s,4s,5r)-2,4-dimethoxy-5-thiophen-2-yl-cyclohexane-1-carboxylic acid
N[C@@H](CS)C1=N\C(=C/c2ccc(O)c(F)c2F)C(=O)N1CC(O)=O	KY4	{(4z)-2-[(1r)-1-amino-2-sulfanylethyl]-4-[(2,3-difluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
NCCCN(CCCNc1ccccn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	KY5	(2~{r},3~{r},4~{s},5~{r})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyridin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol
CN(CCO)c1ccc2cc(sc2c1)\C=C(/C#N)c3ccc(cc3)C#N	KY6	4-[(z)-1-cyano-2-{6-[(2-hydroxyethyl)(methyl)amino]-1-benzothiophen-2-yl}ethenyl]benzonitrile
N[C@H](CS)C1=N\C(=C/c2ccc(O)c(c2)[N+]([O-])=O)C(=O)N1CC(O)=O	KY7	{(4z)-2-[(1s)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
NCCCN(CCCNc1ncccn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	KY8	(2~{r},3~{r},4~{s},5~{r})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyrimidin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol
OCC1CCN(CC1)Cc2ccc(cc2)C#Cc3cc4C(=O)N(Cc4c(c3)C(F)(F)F)[C@@H](C(=O)Nc5sccn5)c6ncn7CCCc67	KY9	(2r)-2-(6,7-dihydro-5h-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1h-isoindol-2-yl]-n-(1,3-thiazol-2-yl)ethanamide
OC(=O)c1cc(O)c2ccccc2n1	KYA	4-hydroxyquinoline-2-carboxylic acid
NCCCN(CCCCCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	KYB	1-[5-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]pentyl]guanidine
CN(C)[C@H](C(=O)Nc1cnccc1C)c2cccc(Cl)c2	KYC	(2s)-2-(3-chlorophenyl)-2-(dimethylamino)-n-(4-methylpyridin-3-yl)acetamide
Cc1[nH]nc(C)c1C(O)=O	KYD	3,5-dimethyl-1h-pyrazole-4-carboxylic acid
N[C@@H](CCN(CCCCCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O	KYE	(2~{s})-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(5-carbamimidamidopentyl)amino]-2-azanyl-butanoic acid
CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c3csc(n3)c4ccc(F)cc4	KYF	(1r,3s,4r)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate
OC[C@H](O)CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O	KYG	(1r,2r,3s,4r,5r,6s)-4-{[(s)-[(2s)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-3,5,6-trihydroxycyclohexane-1,2-diyl bis[dihydrogen (phosphate)]
NCCCN(CCCCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	KYH	1-[4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]butyl]guanidine
O=C1NC=C(C(=O)N1)c2ccccc2c3ccccc3	KYI	5-(2-phenylphenyl)-1h-pyrimidine-2,4-dione
NC(=O)c1cccc2C(=O)/C(Oc12)=C/c3ccc(cc3)C(=O)NCCc4[nH]c5ccccc5n4	KYJ	(2z)-2-[(4-{[2-(1h-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)C[P](O)(O)=O)n2cnc3c(NCc4ccccc4)ncnc23	KYK	n6-benzyl-(alpha,beta)-methylene-adp
COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(OC)cc23)cc1Oc4ccc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc56)cc4	KYL	(1~{r})-1-[[4-[5-[[(1~{r})-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{h}-isoquinolin-1-yl]methyl]-2-methoxy-phenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{h}-isoquinoline
NC(=O)c1cccc2C(=O)/C(Oc12)=C/c3ccc(cc3)C(=O)N4CCn5c(C4)nnc5C6CC6	KYM	(2z)-2-{[4-(3-cyclopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8h)-carbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
N[C@@H](CC(=O)c1ccccc1N)C(O)=O	KYN	(2s)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid
CO[C@H]1CCO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)[C@H](C)CCC[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)c5ccccc5)[C@@H]1C)c6NC7(CCN(CC7)CC(C)C)Nc6c4c3C2=O	KYO	(9s,14s,15r,16s,17r,18r,19r,20s,21s,25r)-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-10,26-dioxo-1,3,9,10-tetrahydrospiro[9,4-(epoxypentadecanoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl benzoate
NC(=O)c1cccc2c(O)c(Cc3ccc(cc3)C(=O)N4CCN(CC4)c5ncccn5)oc12	KYP	3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide
N[C@@H](CCCCN=C(CO)C(O)=O)C(O)=O	KYQ	(e)-n~6~-(1-carboxy-2-hydroxyethylidene)-l-lysine
Cc1ccc(cc1)C2=NC(=O)Nc3ccccc23	KYR	4-(4-methylphenyl)-1~{h}-quinazolin-2-one
Cl[Ru]1|2|3|4|5|6(NCCN1[S](=O)(=O)c7ccc(NC(=O)CCCC[C@@H]8SC[C@@H]9NC(=O)N[C@H]89)cc7)|C%10=C|2C|3=C|4C|5=C|6%10	KYS	n-(4-{[(2-aminoethyl)amino]sulfonyl}phenyl)-5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanamide-(1,2,3,4,5,6-eta)-benzene-chloro-ruthenium(iii)
CC(C)C1|2=CC|3=C(C)C(=C1)|[Ru+]|4|2|3(|N[C@@H]5CN(C[C@H]5N|4)C(=O)CCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67)Cl	KYT	(3as,4s,6ar)-4-(5-((3r,4r)-3,4-diaminopyrrolidin-1-yl)-5-oxopentyl)tetrahydro-1h-thieno[3,4-d]imidazol-2(3h)-one-p-cymene-chloro-ruthenium(iii)
Cc1ccncc1NC(=O)C(F)(F)c2cccc(Cl)c2	KYU	2-(3-chlorophenyl)-2,2-difluoro-n-(4-methylpyridin-3-yl)acetamide
NC(=O)c1cccc2c(O)c(Cc3ccc(cc3)C(=O)N4CCN(CC4)c5[nH]c6ccccc6n5)oc12	KYV	2-({4-[4-(1h-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide
CN(Cc1ccccc1)c2nc(Cl)nc3n(cnc23)[C@@H]4O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]4O	KYW	(n6,n6)-methyl,benzyl-c2-chloro-(alpha,beta)-methylene-adp
CC(C)(C)CNC(=O)Nc1ccc(NC(=O)c2cccc3cn[nH]c23)cc1	KYX	n-{4-[(2,2-dimethylpropyl)carbamamido]phenyl}-1h-indazole-7-carboxamide
NC(=O)c1cccc2c(O)c(Cc3ccc(c(F)c3)c4[nH]nnn4)oc12	KYY	2-{[3-fluoro-4-(1h-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide
CN[S](=O)(=O)c1ccc(OC)c(NC(=O)CC2=NNC(=O)c3ccccc23)c1	KYZ	~{n}-[2-methoxy-5-(methylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{h}-phthalazin-1-yl)ethanamide
ClCc1nc(CCl)nc(CCl)n1	KZ0	2,4,6-tris(chloromethyl)-1,3,5-triazine
N[C@@H](CS)C1=N\C(=C/c2cc(F)c(O)c(F)c2F)C(=O)N1CC(O)=O	KZ1	{(4z)-2-[(1r)-1-amino-2-sulfanylethyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1h-imidazol-1-yl}acetic acid
OC(=O)c1cccc2ccsc12	KZ2	1-benzothiophene-7-carboxylic acid
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2cc(Cc3ccc(cc3)C4CC4)c5c(F)cccc25	KZ3	(2r,3r,4s,5s,6r)-2-[3-[(4-cyclopropylphenyl)methyl]-4-fluoranyl-indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
N[C@@H](CS)C1=N\C(=C/c2ccc(O)c(Br)c2)C(=O)N1CC(O)=O	KZ4	{(4z)-2-[(1r)-1-amino-2-sulfanylethyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
CN(C)[C@@H](Cc1c[nH]c(n1)[S](O)(=O)=O)C(O)=O	KZ5	(2~{s})-2-(dimethylamino)-3-(2-sulfo-1~{h}-imidazol-4-yl)propanoic acid
OC(=O)c1ccc(I)cc1	KZ6	4-iodobenzoic acid
N[C@@H](CS)C1=N\C(=C/c2ccc(O)c(Cl)c2)C(=O)N1CC(O)=O	KZ7	{(4z)-2-[(1r)-1-amino-2-sulfanylethyl]-4-[(3-chloro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)Nc4ccccc4	KZ8	~{n}-[2-methoxy-5-(phenylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{h}-phthalazin-1-yl)ethanamide
Oc1cccc(c1)[C@@H]2NC(=S)NC3=C2C(=O)CCC3	KZ9	(s)-4-(3-hydroxyphenyl)-2-thioxo-1,2,3,4,7,8-hexahydroquinazolin-5(6h)-one
Nc1ncnc2n(cnc12)[C@@H]3C[C@@H]4CO[P@](S)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P@](S)(=O)O[C@H]4[C@H]3F)n6cnc7c(N)ncnc67	KZA	9-[(1~{r},3~{r},6~{r},8~{r},9~{r},10~{r},12~{r},15~{r},17~{r},18~{s})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine
C[C@H]1CC[C@]2(OC1)O[C@H]3[C@H](O)[C@@H]4[C@H]5CC[C@@H]6C[C@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)C[C@@]6(C)[C@@H]5CC[C@@]4(C)[C@@H]3[C@H]2C	KZB	(2~{s},3~{r},4~{r},5~{s},6~{s})-2-(hydroxymethyl)-6-[(1~{s},2~{r},3~{r},4~{r},5'~{s},6~{s},7~{r},8~{s},9~{r},12~{r},13~{r},15~{s},16~{s},18~{r})-5',7,9,13-tetramethyl-3,15-bis(oxidanyl)spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-16-yl]oxy-oxane-3,4,5-triol
O=C1Nc2ccccc2C(=C1)C(=O)NCCNc3ccccc3	KZC	n-(2-anilinoethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
Cc1cn2c(C)c([C@H](OC(C)(C)C)C(O)=O)c(N3CCC(C)(C)CC3)c(c4ccc(OCCc5ccc(F)cc5)cc4)c2n1	KZD	(2s)-tert-butoxy[(4s)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid
C[C@@H](CCO[P](O)(O)=O)CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CCC=C(C)C	KZE	[(3~{r},6~{z},10~{z},14~{z},18~{z})-3,7,11,15,19,23-hexamethyltetracosa-6,10,14,18,22-pentaenyl] dihydrogen phosphate
[O-][S](=O)(=O)CC[NH2+]C1CCCCC1	KZF	2-(cyclohexylazaniumyl)ethanesulfonate
N[C@@H](CS)C1=N\C(=C/c2ccc(O)c(I)c2)C(=O)N1CC(O)=O	KZG	{(4z)-2-[(1r)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-iodophenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}aceti c acid
CC\C=C/CC(=O)\C=C\C=C\CCCCCCCC(O)=O	KZH	(13-oxo-9(z),11(e),15(z)-octadecatrienoic acid)
COc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)cc(OC)c1	KZI	5-{[(1r,2s)-2-aminocyclohexyl]amino}-3-[(3,5-dimethoxyphenyl)amino]pyrazine-2-carboxamide
CNc1cc(NC2=CC=CN(C2=O)c3ccc(cc3)C#N)nn4c(cnc14)C(=O)NC5CC5	KZJ	6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-n-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
COc1ccc(cc1NC(=O)Cc2c[nH]c3ccccc23)[S](=O)(=O)N4CCCCCC4	KZK	~{n}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(1~{h}-indol-3-yl)ethanamide
COc1cc(Nc2nc(NC(C)(C)CN)n3cnnc3c2C(N)=O)cc(OC)c1	KZL	5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
COc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)n4nc(nc4c2C(N)=O)c5cccc(O)c5)cc(OC)c1	KZM	5-{[(1r,2s)-2-aminocyclohexyl]amino}-7-[(3,5-dimethoxyphenyl)amino]-2-(3-hydroxyphenyl)[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCc5ccccc5C4	KZN	~{n}-[5-(3,4-dihydro-1~{h}-isoquinolin-2-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{h}-phthalazin-1-yl)ethanamide
CC(C)(O)[C@H]1CC[C@@](C)(O1)[C@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]6C(C)(C)[C@H](CC[C@@]67C[C@@]47CC[C@]23C)O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O	KZO	astragaloside iv
CCn1nc(C#Cc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)c5c(N)ncnc15	KZP	5-[(4-amino-1-ethyl-1h-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-n-(4-chlorophenyl)-6-methylisoquinolin-1-amine
CC1=C([C@@H](NC(=O)N1)c2ccc(F)cc2)C(=O)Nc3ccc4n[nH]cc4c3	KZQ	(4s)-4-(4-fluorophenyl)-n-(2h-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CCC(=O)N(CCCCCCNC(N)=N)C1CCN(CC1)CCc2ccccc2	KZR	n-(6-carbamimidamidohexyl)-n-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CCOCC1(CCC(CC1)c2[nH]ncc2CN(C)CCNC)COCC	KZS	n~1~-({5-[4,4-bis(ethoxymethyl)cyclohexyl]-1h-pyrazol-4-yl}methyl)-n~1~,n~2~-dimethylethane-1,2-diamine
COc1ccc(cc1NC(=O)Cc2ccnc3ccccc23)[S](=O)(=O)N4CCCCCC4	KZT	~{n}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-quinolin-4-yl-ethanamide
COCCn1cc(COc2cccc(Cc3sc(NC(=O)CSc4nc(C)cc(C)n4)nc3)c2)nn1	KZU	2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-n-[5-[[3-[[1-(2-methoxyethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide
N[C@@H](CS)C1=N\C(=C/c2ccc(O)c(F)c2)C(=O)N1CC(O)=O	KZV	{(4z)-2-[(1r)-1-amino-2-sulfanylethyl]-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}ace tic acid
Cc1ccncc1NC(=O)Cc2cccc(F)c2	KZX	2-(3-fluorophenyl)-n-(4-methylpyridin-3-yl)acetamide
Cc1cc(ccc1O)\C=C2/N=C([C@@H](N)CS)N(CC(O)=O)C2=O	KZY	{(4z)-2-[(1r)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methylphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
COc1ccc(CN2CCc3n(CCN)nc(C(=O)NCc4cccc5ccccc45)c3C2)c6ccccc16	KZZ	1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{n}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{h}-pyrazolo[4,3-c]pyridine-3-carboxamide
COCCN(C[C@H]1C[C@@H]1C)c2cc(c(Cl)c(n2)N(C)[S](C)(=O)=O)c3oc(nn3)[C@](C)(N)Cc4ccccc4	L00	(2r)-2-(5-{3-chloro-6-((2-methoxyethyl){[(1s,2s)-2-methylcyclopropyl]methyl}amino)-2-[methyl(methylsulfonyl)amino]pyrid in-4-yl}-1,3,4-oxadiazol-2-yl)-1-phenylpropan-2-amine
CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3	L01	3-[({(1s,2r)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}amino)(hydroxy)methyl]-n,n-dipropylbenzamide
Clc1ccc(cc1)c2cc([nH]n2)C3CCNCC3	L02	4-[3-(4-chlorophenyl)-1h-pyrazol-5-yl]piperidine
CSc1[nH]c(nn1)c2ccc(Cl)cc2	L03	3-(4-chlorophenyl)-5-(methylthio)-4h-1,2,4-triazole
CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(cc1)c2ccc(F)cc2)C[C@H](CCCCN3Cc4ccccc4C3=O)C(O)=O)C(=O)Nc5ccccc5	L04	6-(4'-fluoro-biphenyl-4-yl)-4-(3-methyl-1-phenylcarbamoyl-butylcarbamoyl)-2-[4-(1-oxo-1,3-dihydro-isoindol-2-yl)-butyl]-hexanoic acid
COc1ccc(NC2=C(C(=O)N(Cc3ccccc3)C2=O)c4ccccc4)cc1	L05	1-benzyl-3-(4-methoxyphenylamino)-4-phenylpyrrole-2,5-dione
NC(=N)NCCC[C@@H](CS)C(O)=O	L06	5-{[amino(imino)methyl]amino}-2-(sulfanylmethyl)pentanoic acid
CCCc1sc2c3ccccc3nc(N)c2n1	L07	2-propyl[1,3]thiazolo[4,5-c]quinolin-4-amine
CCOc1ccccc1Sc2ccc(cc2[N+]([O-])=O)c3ccnc(c3)N4CCN(CC4)C(C)=O	L08	1-acetyl-4-(4-{4-[(2-ethoxyphenyl)thio]-3-nitrophenyl}pyridin-2-yl)piperazine
CC(C)(C)c1cc([nH]n1)NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2	L09	n-(3-tert-butyl-1h-pyrazol-5-yl)-n'-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}urea
C[C@@H]1CC[C@]2(OC1)O[C@@H]3[C@@H](O)[C@@H]4[C@H]5CC[C@@H]6C[C@H](O[C@@H]7O[C@H](CO)[C@H](O[C@H]8O[C@@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@@H](O)[C@H]9O)[C@H]8O[C@H]%10O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]%11O)[C@@H]%10O)[C@H](O)[C@H]7O)[C@@H](O)C[C@]6(C)[C@H]5CC[C@@]4(C)[C@@H]3[C@H]2C	L0A	digitonin
CN1[C@@H](CCC[C@@H]1CC(=O)c2ccccc2)C[C@H](O)c3ccccc3	L0B	alpha-lobeline
Fc1ccc(cc1)C(=O)Nc2c[nH]nc2c3[nH]c4cc(C[NH]5CCOCC5)ccc4n3	L0C	4-{[2-(4-{[(4-fluorophenyl)carbonyl]amino}-1h-pyrazol-3-yl)-1h-benzimidazol-6-yl]methyl}morpholin-4-ium
[nH]1ccc(n1)c2[nH]c3ccccc3n2	L0D	2-(1h-pyrazol-3-yl)-1h-benzimidazole
O=C(Nc1ccccc1)Nc2c[nH]nc2c3[nH]c4ccc(C[NH]5CCOCC5)cc4n3	L0E	4-[(2-{4-[(phenylcarbamoyl)amino]-1h-pyrazol-3-yl}-1h-benzimidazol-5-yl)methyl]morpholin-4-ium
O=C(Nc1c[nH]nc1c2[nH]c3ccccc3n2)c4ccccc4	L0F	n-[3-(1h-benzimidazol-2-yl)-1h-pyrazol-4-yl]benzamide
O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4cc(C[NH+]5CCOCC5)ccc4[nH+]3	L0G	2-{4-[(cyclopropylcarbamoyl)amino]-1h-pyrazol-3-yl}-6-(morpholin-4-ium-4-ylmethyl)-1h-3,1-benzimidazol-3-ium
O=C(Nc1c[nH]nc1c2[nH]c3ccccc3n2)c4ccccc4	L0H	n-[3-(1h-benzimidazol-2-yl)-1h-pyrazol-4-yl]benzamide
O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4cc(C[NH+]5CCOCC5)ccc4n3	L0I	4-[(2-{4-[(cyclopropylcarbamoyl)amino]-1h-pyrazol-3-yl}-1h-benzimidazol-6-yl)methyl]morpholin-4-ium
NCC[S](=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3	L0J	n-{1-[(2-aminoethyl)sulfonyl]piperidin-4-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide
COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCc5ccccc5CC4	L0K	~{n}-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxidanylidene-3~{h}-phthalazin-1-yl)ethanamide
Cc1nccn2c(NC(=O)CN3c4ccccc4Oc5ccccc35)c(nc12)c6ccccc6	L0M	n-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)-2-(10h-phenoxazin-10-yl)acetamide
CCC(=O)Nc1cccc(c1)c2c([nH]c3ncnc(OCC(C)C)c23)c4ccc(cc4)N5CCN(C)CC5	L0N	~{n}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{h}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](CCO)C[C@@H](C)C(=O)\C=C\[C@]3(C)O[C@H]3[C@@H]1C	L0O	20-dihydrorosamicin
Cc1cccn2c(NC(=O)CN3C(=O)CSc4ccccc34)c(nc12)c5ccccc5	L0P	n-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-(3-oxo-2,3-dihydro-4h-1,4-benzothiazin-4-yl)acetamide
CCC(=O)Nc1cccc(c1)c2c([nH]c3ncnc(OC(C)C)c23)c4ccc(cc4)N5CCN(C)CC5	L0Q	~{n}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7~{h}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
O=C(COc1ccccc1)N2CCCC[C@@H]2C(=O)N3CCc4ccccc4C3	L0R	1-[(2r)-2-(3,4-dihydroisoquinolin-2(1h)-ylcarbonyl)piperidin-1-yl]-2-phenoxyethanone
CCN(CC)C(C)=N[P@](C)(=O)OC	L0S	methyl (r)-n-[(1e)-1-(diethylamino)ethylidene]-p-methylphosphonamidate
CC(=O)Nc1cccc2c(cc(nc12)C(=O)Nc3cccc4c(cc(nc34)C(=O)Nc5cccc6c(cc(nc56)C(=O)Nc7cccc8c(cc(nc78)C(=O)Nc9cccc%10c(cc(nc9%10)C(=O)Nc%11cccc%12c(cc(nc%11%12)C(=O)Nc%13cccc%14c(cc(nc%13%14)C(=O)Nc%15cccc%16c(cc(nc%15%16)C(O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O	L0T	8-acetamido-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-carboxy-4-sulfonato-quinolin-8-yl)carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]quinoline-4-sulfonate
CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H](CO)O[C@H](O[P](O)(O)=O)[C@@H](COC(=O)C[C@H](O)CCCCCCCCCCC)NC(=O)C[C@H](O)CCCCCCCCCCC)O[C@H](COC)[C@H]1O[P](O)(O)=O	L0W	lipopolysaccharide fragment
CCC(=O)N(CCCCCNC(N)=N)C1CCN(CC1)CCc2ccccc2	L0X	n-(5-carbamimidamidopentyl)-n-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4OCCOc4c3C(O)=O	L0Y	6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CN1CCN(CC1)C(=O)c2ccc(cc2)c3[nH]c4ncnc(c5cccc(NC(=O)c6ccc(cc6)C(C)(C)C)c5C)c4c3	L0Z	4-~{tert}-butyl-~{n}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{h}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
CC(C)(C)C1=CC(=NC(=O)Nc2ccc(Cl)cc2)N(N1)c3ccccc3	L10	n-[(3z)-5-tert-butyl-2-phenyl-1,2-dihydro-3h-pyrazol-3-ylidene]-n'-(4-chlorophenyl)urea
F[C@@H]1C[C@H](CC(=C1)C(=O)Nc2ccc(Cl)c(COc3cccnc3)c2)N4CCOCC4	L11	n-[4-chloro-3-(pyridin-3-yloxymethyl)-phenyl]-3-fluoro-
C(Cc1c[nH]c2ccccc12)c3ccncc3	L12	3-(2-pyridin-4-ylethyl)-1h-indole
Cc1ccccc1C2=NNC(=S)N2N	L13	4-amino-5-(2-methylphenyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione
OC(=O)[C@@H]1CC[C@H](CC1)C(O)=O	L14	trans-cyclohexane-1,4-dicarboxylic acid
Cc1n[nH]cc1c2ccc(CCN)cc2	L15	2-[4-(3-methyl-1h-pyrazol-4-yl)phenyl]ethanamine
C[C@@H](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc[n+]2[O-])[n+]1[O-])c3cccc(Cl)c3	L17	l17
C[C@@H](C[C@@H](C)c1ccccc1)C[C@@H]2CCCCN2C	L18	(2s)-1-methyl-2-[(2s,4r)-2-methyl-4-phenylpentyl]piperidine
COc1cnccc1c2c3cc(ccc3n(CCC(O)=O)c2c4ccccc4)C5CC5	L19	3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1h-indol-1-yl]propanoic acid
CC(C)C[C@H](O)[C@H](O)[C@@H](C[C@@H]1CCC=CC1)NC(=O)[C@H](Cc2csc(N)n2)NC(=O)[C@H](Cc3ccccc3)N[S](=O)(=O)N4CCOCC4	L1A	n-(morpholin-4-ylsulfonyl)-l-phenylalanyl-3-(2-amino-1,3-thiazol-4-yl)-n-{(1r,2r,3s)-1-[(1r)-cyclohex-3-en-1-ylmethyl]-2,3-dihydroxy-5-methylhexyl}-l-alaninamide
CCc1nc(N)nc(N)c1c2ccc3ccc[n+](CCCOC)c3c2	L1B	7-(2,4-diamino-6-ethylpyrimidin-5-yl)-1-(3-methoxypropyl)quinolinium
O[C@@]1(C[C@@H](N(C1)C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(cn3)N4C=CC=CC4=O)c5ccc(F)cc5F	L1C	(2r,4s)-n^1^-(4-chlorophenyl)-4-(2,4-difluorophenyl)-4-hydroxy-n^2^-(2-oxo-2h-1,3'-bipyridin-6'-yl)pyrrolidine-1,2-dicarboxamide
O[C@@]1(C[C@@H](N(C1)C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)c5ccccc5	L1D	(2r,4s)-n^1^-(4-chlorophenyl)-n^2^-[2-fluoro-4-(2-oxopyridin-1(2h)-yl)phenyl]-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide
Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc4ncccc4c5ncnc6nc[nH]c56	L1E	n~1~-(4-chlorophenyl)-6-methyl-n~5~-[3-(7h-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine
COc1ccccc1OCCN(C)C(=O)C2=CC(=O)Nc3ccccc23	L1F	n-[2-(2-methoxyphenoxy)ethyl]-n-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn([C@H]5CC[C@@H](CC5)N6CCN(C)CC6)c7ncnc(N)c47	L1G	n-(4-{4-amino-1-[4-(4-methylpiperazin-1-yl)-trans-cyclohexyl]-1h-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-1-methyl-1h-indole-2-carboxamide
CC(C)(O)Cn1c(NC(=O)c2cc(F)cc(c2)c3cccnc3)nc4ccccc14	L1H	3-fluoranyl-~{n}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-5-pyridin-3-yl-benzamide
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO)O3	L1J	2-azanyl-9-[(2~{r},4~{s},5~{r})-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-1~{h}-purin-6-one
CC(C)(O)Cn1c(NC(=O)c2ccnc(c2)c3ccccc3)nc4ccccc14	L1K	~{n}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-2-phenyl-pyridine-4-carboxamide
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P](O)(O)=O	L1L	2-amino-2-deoxy-1-o-phosphono-alpha-d-glucopyranose
CCO[P@@H](=O)N=C(C)N(CC)CC	L1M	ethyl (r)-n-[(1e)-1-(diethylamino)ethylidene]phosphonamidate
Oc1[nH]c2ccc3ncsc3c2c1C=Nc4ccc(cc4)[S](=O)(=O)Nc5ccccn5	L1N	4-[(~{e})-(7-oxidanyl-6~{h}-pyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-~{n}-pyridin-2-yl-benzenesulfonamide
NCCOc1c(Cl)cc(cc1Cl)C(O)=O	L1O	4-(2-aminoethoxy)-3,5-dichlorobenzoic acid
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO[P](O)(O)=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	L1P	3-phosphoryl-[1,2-di-phytanyl]glycerol
CCCc1c(F)c(F)c(c(F)c1F)[S](N)(=O)=O	L1Q	2,3,5,6-tetrakis(fluoranyl)-4-propyl-benzenesulfonamide
CC(C)Oc1cccc(NC(=O)c2cc(Cl)c(OCCN)c(Cl)c2)c1	L1R	4-(2-aminoethoxy)-3,5-dichloro-n-[3-(1-methylethoxy)phenyl]benzamide
COC(=O)c1cnc(nc1)N2CCN(CC2)C(=O)c3ccc(cc3)c4[nH]c5c(cccc5C(N)=O)n4	L1S	methyl 2-{4-[4-(7-carbamoyl-1h-benzimidazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate
Cc1cc(sc1c2ccccc2)C(N)=N	L1T	4-methyl-5-phenyl-thiophene-2-carboximidamide
Nc1nc(N)nc(Nc2ccc(cc2)[As@]3SC[C@@H](CO)S3)n1	L1U	[(4~{r})-2-[4-[[4,6-bis(azanyl)-1,3,5-triazin-2-yl]amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol
OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccc(cc2)C(O)=O	L1V	4-[(1r,2s)-2-(carboxymethyl)cyclopentane-1-carbonyl]benzoic acid
CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)C5=C(NC(=O)C(=N5)Cc6ccc(O)cc6)c7ccccc7)c2c1	L1W	~{n}-[3-[1-[[4-[5-[(4-hydroxyphenyl)methyl]-6-oxidanylidene-2-phenyl-1~{h}-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{h}-benzimidazol-5-yl]propanamide
Cn1ncc2cc(Oc3ccc(NC(=O)C4=CC=C(C)N(C4=O)c5ccc(F)cc5)cc3F)c(cc12)c6c[nH]nc6	L1X	n-(3-fluoro-4-{[1-methyl-6-(1h-pyrazol-4-yl)-1h-indazol-5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
OC(=O)C[C@H]1CCC[C@@H]1C(=O)c2ccc(cc2)C(O)=O	L1Y	4-[(1s,2r)-2-(carboxymethyl)cyclopentane-1-carbonyl]benzoic acid
CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)C5=C(N=C(C)C(=O)N5)c6ccccc6)c2c1	L1Z	~{n}-[3-[1-[[4-(5-methyl-6-oxidanylidene-3-phenyl-1~{h}-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{h}-benzimidazol-5-yl]propanamide
Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3	L20	(2s)-1-(1h-indol-3-yl)-3-{[5-(3-methyl-1h-indazol-5-yl)pyridin-3-yl]oxy}propan-2-amine
CC(C)=CCn1cnc(N)c2ncnc12	L21	3-(3-methylbut-2-en-1-yl)-3h-purin-6-amine
Nc1scc(n1)c2ccnc(N)n2	L22	4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine
Cc1nc(cn1Cc2c(Cl)cccc2Cl)c3ccnc(N)n3	L23	4-[1-(2,6-dichlorobenzyl)-2-methyl-1h-imidazol-4-yl]pyrimidin-2-amine
Nc1nc(O)c2C[C@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2n1	L24	[[[2-amino-5,6,7,8-tetrahydro-4-hydroxy-pyrido[2,3-d]pyrimidin-6-yl]-ethyl]-phenyl]-carbonyl-glutamic acid
COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CCOCC4	L25	~{n}-(2-methoxy-5-morpholin-4-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{h}-cyclohepta[c]pyrrole-1-carboxamide
CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cccc(OCC(N)=O)c2	L26	4-acetyl-n-[3-(2-amino-2-oxoethoxy)phenyl]-3-ethyl-5-methyl-1h-pyrrole-2-carboxamide
O[C@@H](C[C@]1(Cc2ccccc2)NC=C([C@@H]3CNC(=O)c4ccccc34)C1=O)[C@H](Cc5ccccc5)NC(=O)O[C@H]6CCOC6	L27	{1-benzyl-3-[2-benzyl-3-oxo-4-(1-oxo-1,2,3,4-tetrahydro-isoquinolin-4-yl)-2,3-dihydro-1h-pyrrol-2-yl]-2-hydroxy-propyl}-carbamic acid tetrahydro-furan-3-yl ester
CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(N)=O)c2CC)c1	L28	n~2~-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1h-pyrrole-2,4-dicarboxamide
CC(C)[C@@H](N(CCNC(=O)c1cccc(c1)C(=O)NCCN([C@H](C(C)C)C(=O)NO)[S](=O)(=O)c2ccc(cc2)c3ccccc3)[S](=O)(=O)c4ccc(cc4)c5ccccc5)C(=O)NO	L29	n,n'-bis(2-{(biphenyl-4-ylsulfonyl)[(2r)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino}ethyl)benzene-1,3-dicarboxamide (non-preferred name)
CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@@](C)(N)CCC\C=C\CCC[C@](C)(NC(=O)[C@H](CC(C)C)NC1=O)C(O)=O	L2A	(2s,5s,8s,11s,15e,20s)-20-amino-2-(carboxymethyl)-11,20-dimethyl-5,8-bis(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-ene-11-carboxylic acid
O[C@@H]1C[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O	L2B	3'-deoxyuridine-5'-monophosphate
CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC	L2C	(2s)-3-hydroxy-2-(nonanoyloxy)propyl laurate
O=C1CN|23Cc4ccccn4|[Fe]|5|6|2(O1)OC(=O)CN|5(Cc7ccccn|67)[C@@H]8CCCC[C@@H]38	L2D	{2,2'-[(1r,2r)-cyclohexane-1,2-diylbis{[(pyridin-2-yl-kappan)methyl]imino-kappan}]diacetato-kappao(2-)}iron
CC(C)=CCC\C(C)=C\Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c3ccc(O)c(O)c3	L2E	(2s)-2-(3,4-dihydroxyphenyl)-6-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,3-dihydro-4h-chromen-4-one
CC[C@H](C)[C@H](N[S](=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](CO)Cc3c[nH]c4ccccc34	L2F	n-(1-naphthylsulfonyl)-(l)-isoleucyl-(l)-tryptophanol
COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn([C@H]5CC[C@@H](CC5)N6CCN(CC6)C(C)=O)c7ncnc(N)c47	L2G	n-(4-{1-[4-(4-acetylpiperazin-1-yl)-trans-cyclohexyl]-4-amino-1h-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-1-methyl-1h-indole-2-carboxamide
Cc1oc2nc1c3oc(C)c(n3)c4occ(n4)C(=O)N[C@@H](CCCCN)c5occ(n5)c6occ(n6)c7occ(n7)C(=O)N[C@H]2CCCCN	L2H	(12s,27s)-12,27-bis(4-aminobutyl)-4,30-dimethyl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2. 1.1~2,5~.1~6,9~.1~13,16~.1~17,20~.1~21,24~]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dode caene-10,25-dione
CNCC[C@H](C(=O)Nc1cccnc1)c2ccccc2	L2I	(2s)-4-(methylamino)-2-phenyl-n-(pyridin-3-yl)butanamide
O[C@H]1[C@@H](CCC[C@@H]1N2c3ccccc3Oc4ccccc24)N[S](=O)(=O)c5ccc(OC(F)(F)F)cc5	L2J	n-[(1r,2r,3s)-2-hydroxy-3-(10h-phenoxazin-10-yl)cyclohexyl]-4-(trifluoromethoxy)benzene-1-sulfonamide
Fc1ccc(cc1F)C2=NNC3=NCCN3C2	L2K	3-[3,4-bis(fluoranyl)phenyl]-1,4,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazine
NC[S](O)(=O)=O	L2L	aminomethanesulfonic acid
CN12|[Fe++]|3|4(OC(=O)CN|3(Cc5ccccn|45)[C@H]6CCCC[C@H]16)|n7ccccc7C2	L2M	{(r)-n-[(1s,2s)-2-{methyl[(pyridin-2-yl-kappan)methyl]amino-kappan}cyclohexyl]-n-[(pyridin-2-yl-kappan)methyl]glycinato-kappa~2~n,o}iron(2+)
COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CCN(C)CC4	L2N	~{n}-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{h}-cyclohepta[c]pyrrole-1-carboxamide
CC(C)C[C@@H](N)[C@H](O)C(O)=O	L2O	(2s,3r)-3-amino-2-hydroxy-5-methylhexanoic acid
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	L2P	2,3-di-phytanyl-glycerol
COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]3CCC(=O)[C@@H]4CCCC[C@@H]34)c5cccc(OCCN6CCOCC6)c5)cc1OC	L2Q	[(1~{r})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{s})-1-[[(1~{r},4~{a}~{r},8~{a}~{r})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{h}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate
OC(=O)[C@H](CCCN1C(=S)NN=C1c2ccccc2)N(Cc3c[nH]cn3)Cc4c[nH]cn4	L2R	(2~{s})-2-[bis(1~{h}-imidazol-4-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{h}-1,2,4-triazol-4-yl)pentanoic acid
Cc1ccc(SCC(=O)N2CCCCC2)cc1	L2S	1-{[(4-methylphenyl)sulfanyl]acetyl}piperidine
C[C@@H](O)[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4ccccc4C	L2T	4-(benzyloxy)-n-[(1s,2r)-2-hydroxy-1-({(1s)-1-[(2-methylbenzyl)carbamoyl]-3-phenylpropyl}carbamoyl)propyl]benzamide
CC(C)C[C@H](NC(=O)[C@@H]1C[C@H](N)CN1C(=O)CC[C@@H](N[S](=O)(=O)c2ccc(NC(=O)c3ccc(cc3)C(N)=O)cc2)C(O)=O)C(=O)N(C)[C@@H](CCC(O)=O)C(=O)NCCCCC(N)=O	L2U	(2~{r})-2-[[4-[(4-aminocarbonylphenyl)carbonylamino]phenyl]sulfonylamino]-5-[(2~{s},4~{s})-4-azanyl-2-[[(2~{s})-1-[[(2~{s})-1-[(5-azanyl-5-oxidanylidene-pentyl)amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxidanylidene-pentanoic acid
CCNC(=O)[C@@H](Cc1cccc(c1)C#Cc2ccc3nccnc3c2)NC(=O)c4ccc5nc(C)c(C)nc5c4	L2V	n-[(2r)-1-(ethylamino)-1-oxidanylidene-3-[3-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide
COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CCCCC4	L2W	~{n}-(2-methoxy-5-piperidin-1-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{h}-cyclohepta[c]pyrrole-1-carboxamide
Oc1ccc(CCNC(=O)[C@H]2O[C@@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)NCc4ccccc4)cc1	L2X	(2s,3s)-n3-[2-(4-hydroxyphenyl)ethyl]-n2-[(2s)-1-oxidanylidene-3-phenyl-1-[(phenylmethyl)amino]propan-2-yl]oxirane-2,3-dicarboxamide
CCN(CC)C(C)=N[P@](C)(F)=O	L2Y	(s)-n-[(1e)-1-(diethylamino)ethylidene]-p-methylphosphonamidic fluoride
COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CC5(COC5)C4	L2Z	~{n}-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{h}-cyclohepta[c]pyrrole-1-carboxamide
O=C(Nc1cccc2ccccc12)c3cccnc3	L30	n-(naphthalen-1-yl)pyridine-3-carboxamide
CC(=O)N1CCc2c([nH]c3ccc(C)cc23)[C@H]1c4cccc(O)c4	L31	3-[(1r)-2-acetyl-6-methyl-2,3,4,9-tetrahydro-1h-beta-carbolin-1-yl]phenol
OC(=O)CON=C1c2cc(Br)ccc2c3ccc(Br)cc13	L32	{[(2,7-dibromo-9h-fluoren-9-ylidene)amino]oxy}acetic acid
CCN(CC)[S](=O)(=O)c1cccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2CC)c1	L33	4-acetyl-n-[3-(diethylsulfamoyl)phenyl]-3-ethyl-5-methyl-1h-pyrrole-2-carboxamide
Nc1nc(O)c2N3[C@H](CNc2n1)CN(C3=O)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O	L34	4-(7-amino-9-hydroxy-1-oxo-3,3a,4,5-tetrahydro-2,5,6,8,9b-pentaaza-cyclopenta[a]naphthalen-2-yl)-phenylcarbonyl-glutami c acid
CC(C)(Oc1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(O)=O	L35	2-[4-({[(3,5-dichlorophenyl)amino]carbonyl}amino)phenoxy]-2-methylpropanoic acid
CCCN(Cc1ccc(N)cc1)C(=O)NCC(=O)OCC	L36	ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate
Nc1nc(O)c(N)c(NC(=O)Nc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)n1	L37	[[n'-(2,5-diamino-6-hydroxy-pyrimidin-4-yl)-ureayl]-phen-4-yl]-carbonyl-glutamic acid
C[C@@H](CI)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	L39	(3beta,9beta,25r)-3-hydroxy-26-iodocholest-5-ene-16,22-dione
CC(C)C[C@H](N)[P](O)(=O)C[C@H](C)C(O)=O	L3A	(2r)-3-[(r)-[(1r)-1-amino-3-methylbutyl](hydroxy)phosphoryl]-2-methylpropanoic acid
Cc1ccccc1C2=NC(=S)N=N2	L3B	5-(2-methylphenyl)-3h-1,2,4-triazole-3-thione
OC(=O)c1ccc(CCl)cc1	L3C	4-(chloromethyl)benzoic acid
Cc1nc2ccccc2c(c3ccc4OCCc5ccnc3c45)c1[C@H](OC(C)(C)C)C(O)=O	L3D	(2s)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinolin-3-yl]acetic acid
OC(=O)c1ccc(cc1)N=Cc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]cc4	L3E	4-[(~{e})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{h}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)Cc2ccccc2	L3F	(phenylmethyl) n-[(2s)-3-methyl-1-oxidanylidene-1-[[(2s)-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]carbamate
COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn(C5CCN(CC5)C6CCOCC6)c7ncnc(N)c47	L3G	n-(4-{4-amino-1-[1-(tetrahydro-2h-pyran-4-yl)piperidin-4-yl]-1h-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-1-methyl-1h-indole-2-carboxamide
O=C(Nc1ccccc1)O[C@H]2CCC[NH+](C2)C3Cc4ccccc4C3	L3H	[(3~{s})-1-(2,3-dihydro-1~{h}-inden-2-yl)piperidin-1-ium-3-yl] ~{n}-phenylcarbamate
Cc1ccncc1NC(=O)C(C)(C)c2cccc(Cl)c2	L3I	2-(3-chlorophenyl)-2-methyl-n-(4-methylpyridin-3-yl)propanamide
CCCN(c1cc2CCCCc3cccc(C[C@@H](CN[C@H]([C@H](C)O)C(=O)N=CC(C)C)NC(=O)c(c2)c1)c3)[S](C)(=O)=O	L3J	(e)-n-(2-methylpropylidene)-n~2~-{[(4s)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-d-threoninamide
OC(=O)c1ccc(CCBr)cc1	L3K	4-(2-bromoethyl)benzoic acid
NC(=O)c1cccc2CN(C3CCNCC3)C(=O)c12	L3L	3-oxo-2-piperidin-4-yl-2,3-dihydro-1h-isoindole-4-carboxamide
CCC[C@H](O)[C@H](NC[C@@H]1Cc2cccc(CCCCc3cc(cc(c3)C(=O)N1)N(CCC)[S](C)(=O)=O)c2)C(=O)NCC(C)C	L3M	(3s)-3-hydroxy-n-(2-methylpropyl)-n~2~-{[(4s)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-l-norleucinamide
O=C1NC(=O)c2ccccc2N1	L3N	1~{h}-quinazoline-2,4-dione
CC(C)C[C@H](N)[C@H](O)C(O)=O	L3O	(2s,3s)-3-amino-2-hydroxy-5-methylhexanoic acid
CC(C)CCCC(C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO[P]([O-])(=O)OC[C@H](O)CO[P](O)([O-])=O)OCC[C@H](C)CCC[C@H](C)CCCC(C)CCCC(C)C	L3P	2,3-di-o-phytanly-3-sn-glycero-1-phosphoryl-3'-sn-glycerol-1'-phosphate
O=C1OC[C@@H]2CNCCN12	L3Q	(8~{a}~{s})-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
Cc1ccc(cc1Cc2sc(cc2)c3ccc(F)cc3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O	L3R	(2~{s},3~{r},4~{r},5~{s},6~{r})-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methyl-phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Cc1ccc(c(O)c1)[N+]([O-])=O	L3S	5-methyl-2-nitrophenol
Cc1ccccc1CNC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4ccccc34	L3T	n-(2,2-dimethylpropyl)-n~2~-[1h-indol-3-yl(oxo)acetyl]-l-asparaginyl-n-(2-methylbenzyl)-3-pyridin-4-yl-l-alaninamide
CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)N(C)C2=O	L3U	[(2~{r},3~{s},4~{r},5~{r})-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{n}-[(2~{s})-2-azanyl-4-methyl-pentanoyl]sulfamate
CC(=O)Nc1ccc(CO)cc1	L3V	n-[4-(hydroxymethyl)phenyl]acetamide
NC(=O)\C(O)=C\C=C\N(C=O)[C@@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]1O	L3W	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-[[(1~{e},3~{z})-5-azanyl-4-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-methanoyl-amino]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
NCC(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23	L3X	3'-deoxy-3'-(glycylamino)adenosine 5'-(dihydrogen phosphate)
C[S](=O)(=O)c1ccc(C=O)cc1	L3Y	4-(methylsulfonyl)benzaldehyde
O=C1Nc2nc3ccccc3n2CCCCCOc4ccccc4c5cc1ccn5	L3Z	8-oxa-14,21,23,28-tetraazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one
CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cc(ccc2C)[S](=O)(=O)NC	L40	4-acetyl-3-ethyl-5-methyl-n-[2-methyl-5-(methylsulfamoyl)phenyl]-1h-pyrrole-2-carboxamide
CCCc1c(O)c(ccc1OCCCOc2ccc(OCC(O)=O)cc2)C(C)=O	L41	{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid
OC(=O)c1cccc(c1)c2ccc(cc2)c3[nH]nnn3	L43	3-[4-(1~{h}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC	L44	(2s)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl docosanoate
CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)c1	L45	~{n}-[5-(diethylsulfamoyl)-2-oxidanyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{h}-cyclohepta[c]pyrrole-1-carboxamide
CCc1c([nH]c(C)c1C(C)=O)C(=O)NC	L46	4-acetyl-3-ethyl-n,5-dimethyl-1h-pyrrole-2-carboxamide
CC(=O)N1N=C(C[C@H]1c2cccc(O)c2)c3ccccc3Cl	L47	3-[(5s)-1-acetyl-3-(2-chlorophenyl)-4,5-dihydro-1h-pyrazol-5-yl]phenol
Fc1ccc(cc1)[C@@H](Cn2ccnc2)OC(=O)c3cccc(c3)C(F)(F)F	L49	(1s)-1-(4-fluorophenyl)-2-(1h-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate
OCCc1oc(CCO)c(n1)C(O)=O	L4A	2,5-bis(2-hydroxyethyl)-1,3-oxazole-4-carboxylic acid
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]3(C)[C@H]2CC[C@]4(C)[C@@H]3Cc5c(O)c(O)cc(C(O)=O)c45	L4B	(4~{a}~{r},4~{b}~{s},6~{a}~{r},11~{a}~{r},11~{b}~{s},13~{a}~{r})-1,1,4~{a},6~{a},11~{b}-pentamethyl-9,10-bis(oxidanyl)-3,4,4~{b},5,6,11,11~{a},12,13,13~{a}-decahydro-2~{h}-indeno[2,1-a]phenanthrene-7-carboxylic acid
CC(=O)N[C@@H](CO\N=C(/CCC(O)=O)C(O)=O)C(O)=O	L4C	(2e)-2-{[(2s)-2-(acetylamino)-2-carboxyethoxy]imino}pentanedioic acid
CN12|[Fe++]|3|4(OC(=O)CN|3(CC1)Cc5ccccn|45)|n6ccccc6C2	L4D	{(s)-n-(2-{methyl[(pyridin-2-yl-kappan)methyl]amino-kappan}ethyl)-n-[(pyridin-2-yl-kappan)methyl]glycinato-kappa~2~n,o}iron(2+)
CC(C)=CCCC(/C)=C/CCC(/C)=C/CC\C(C)=C\Cc1cc(cc(O)c1O)C(O)=O	L4E	geranylgeranyl dihydroxybenzoate
NC(=N)Nc1ccc(cc1)C(=O)OCCN2CCN(CC2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCc4ccccc4)CC[S](=O)(=O)c5ccccc5	L4F	2-[4-[[(2~{s})-1-oxidanylidene-3-phenyl-1-[[(3~{s})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate
C[S](=O)(=O)c1ccc(cc1)c2ccc3cc(O)ccc3c2Oc4ccc(OCCN5CCCCC5)cc4	L4G	6-(4-methylsulfonyl-phenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol
CC(C)=CCC\C(C)=C\CCC(/C)=C/Cc1cc(cc(O)c1O)C(O)=O	L4H	farnesyl dihydroxybenzoate
OC(=O)c1ccc(CCCl)cc1	L4I	4-(2-chloroethyl)benzoic acid
CCCC[C@H](NC[C@@H]1Cc2cccc(CCCCc3cc(cc(c3)C(=O)N1)N(CCC)[S](C)(=O)=O)c2)C(=O)NCC(C)C	L4J	n-(2-methylpropyl)-n~2~-{[(4s)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-l-norleucinamide
CCCCCc1ccc(cc1)[S](N)(=O)=O	L4K	4-pentylbenzenesulfonamide
CC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)C(=O)C=C	L4L	[(2~{r},3~{r},4~{s},5~{s},6~{r})-2-[(2~{s})-2-acetamido-3-oxidanylidene-pent-4-enoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate
OC(=O)C[C@@H]1CCC[C@H]1Cc2ccc(cc2)C(O)=O	L4M	4-{[(1s,2s)-2-(carboxymethyl)cyclopentyl]methyl}benzoic acid
Cc1ccncc1NC(=O)[C@@H]2CCC3(CC3)C2	L4N	(5r)-n-(4-methylpyridin-3-yl)spiro[2.4]heptane-5-carboxamide
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2	L4O	tert-butyl (1s,4s)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO[P@@](O)(=O)OC[C@H](O)CO)OCC[C@H](C)CCCC(C)CCCC(C)CCCC(C)C	L4P	3-[glycerolylphosphonyl]-[1,2-di-phytanyl]glycerol
CCCCCCc1ccc(cc1)[S](N)(=O)=O	L4Q	4-hexylbenzenesulfonamide
C[C@@](N)(CCCCCCC=C)C(O)=O	L4R	fmoc-(r)-2-(7-octenyl)alanine
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](Cn3cc(NC(=O)C[C@@H]4CCC[C@H]4C(=O)c5ccccc5O)nn3)O2	L4S	2',5'-dideoxy-5'-[4-({[(1s,2r)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetyl}amino)-1h-1,2,3-triazol-1-yl]cytidine
COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)C(=O)N[C@@]5(C[C@H]5C=C)C(O)=O)cc(nc2c1Br)c6csc(NC(=O)C(C)C)n6	L4T	n-[(cyclopentyloxy)carbonyl]-3-methyl-l-valyl-(4r)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-n-[(1r,2s)-1-carboxy-2-ethenylcyclopropyl]-l-prolinamide
CC(C)[C@@H](C)CC(=O)Nc1cnccc1C	L4U	(3s)-3,4-dimethyl-n-(4-methylpyridin-3-yl)pentanamide
CN1CCC\C=C/CCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O	L4V	13-chloro-14,16-dihydroxy-2-methyl-2,3,4,5,9,10-hexahydrobenz[c][1]azacyclotetradecine-1,11(8h,12h)-dione
CCCCCOc1ccc(cc1)[S](N)(=O)=O	L4W	4-pentoxybenzenesulfonamide
CNC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H](C/C=C/c2ccccc2)NC(=O)CNCc3ccccc3	L4X	nalpha-{(2r,4e)-2-[(n-benzylglycyl)amino]-5-phenylpent-4-enoyl}-n,4-dimethyl-l-phenylalaninamide
C[C@@H]1CCc2n[nH]c(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)c2C1	L4Y	(5r)-5-methyl-n-[(3s)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-4,5,6,7-tetrahydro-2h-indazole-3-carboxamide
Cn1nc(C)cc1CNC(O)=O	L4Z	(2,5-dimethylpyrazol-3-yl)methylcarbamic acid
CN(O)C(=O)C[C@@H](CCCc1ccc(C)cc1)C[P](O)(O)=O	L50	[(2r)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(4-methylphenyl)pentyl]phosphonic acid
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccnc5ccc(N)cc45)c3)C(C)(C)C	L51	1-{3-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]urea
NC[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO	L52	n-[(2s)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide
C[C@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O	L53	4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-n-[(2s,3s)-3-hydroxy-1-nitroso-1-oxobutan-2-yl]benzamide
CN(O)C(=O)C[C@@H](CCCc1ccc(cc1)C(F)(F)F)C[P](O)(O)=O	L54	{(2r)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-[4-(trifluoromethyl)phenyl]pentyl}phosphonic acid
Cn1cc(cn1)C(=O)Nc2cccc(OCc3cccc(NC(=O)CSc4nc(C)cc(C)n4)c3)c2	L55	n-[3-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide
CN(O)C(=O)C[C@@H](CCCc1cccc(C)c1)C[P](O)(O)=O	L56	[(2r)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(3-methylphenyl)pentyl]phosphonic acid
OC(=O)CO\N=C(c1ccccc1)/c2ccc(Cl)c(Cl)c2	L57	({(z)-[(3,4-dichlorophenyl)(phenyl)methylidene]amino}oxy)acetic acid
C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)c2ccc(Br)cc2)C(=O)NO	L58	4'-bromo-n-[(2s,3r)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]biphenyl-4-carboxamide
C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccccc2)C(=O)NO	L59	n-[(2s,3r)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(phenylethynyl)benzamide
OC(=O)C[C@@H]1CCC[C@H]1Cc2ccc(CC(O)=O)cc2	L5A	(4-{[(1s,2s)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid
OC(=O)c1ccc2c(CCCC(=C2c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c5ccc(Cl)cc5Cl)c1	L5B	6-(2,4-dichlorophenyl)-5-[4-[(3~{s})-1-(3-fluoranylpropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7~{h}-benzo[7]annulene-2-carboxylic acid
Cn1cc(cn1)C(=O)Nc2ccc(OCc3cccc(NC(=O)CSc4nc(C)cc(C)n4)c3)cc2	L5C	n-[4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide
Cc1cccc(c1)c2cccc(c2)C(O)=O	L5D	3-(3-methylphenyl)benzoic acid
[NH3+][C@H]1CCc2c(Br)ccc(Br)c2CC1(O)O	L5E	[(7~{s})-1,4-bis(bromanyl)-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium
C[C@H]1[N@@]2Cc3cc(OCCOCCn4nnc5c(C)c(ccc45)[C@@H](CC(O)=O)c6ccc(C)c1c6)ccc3O[S]2(=O)=O	L5F	2-[(1s,2r,8s)-2,4,32-trimethyl-28,28-bis(oxidanylidene)-19,22,27-trioxa-28$l^{6}-thia-1,14,15,16-tetrazahexacyclo[21.5.3.1^{3,7}.1^{9,13}.0^{12,16}.0^{26,30}]tritriaconta-3(33),4,6,9(32),10,12,14,23,25,30-decaen-8-yl]ethanoic acid
COc1ccc2c(OCc3nnc4ccc(nn34)c5ccccc5)ccnc2c1	L5G	7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline
FC(F)(F)c1cc2NC(=O)C(=O)N(NC(=O)c3ccccc3)c2cc1n4ccnc4	L5H	~{n}-[7-imidazol-1-yl-2,3-bis(oxidanylidene)-6-(trifluoromethyl)-4~{h}-quinoxalin-1-yl]benzamide
C[C@H](CC1CC1)C(=O)Nc2cnccc2C	L5I	(2r)-3-cyclopropyl-2-methyl-n-(4-methylpyridin-3-yl)propanamide
OC(=O)C[C@H]1CCC[C@@H]1Cc2ccc(CC(O)=O)cc2	L5J	(4-{[(1r,2r)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid
OC1(CC1)C(=O)Nc2cccc(N[S](=O)(=O)c3ccc4oc5cc(ccc5c4c3)[N+]([O-])=O)c2	L5K	~{n}-[3-[(7-nitrodibenzofuran-2-yl)sulfonylamino]phenyl]-1-oxidanyl-cyclopropane-1-carboxamide
COc1ccc(cc1)[C@H]2NCCc3sccc23	L5L	(4r)-4-(4-methoxyphenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
OC(=O)c1ccc(CN2C(=O)c3cccc(NC(=O)c4sc(Cl)cc4)c3C2=O)cc1	L5N	4-[[4-[(5-chloranylthiophen-2-yl)carbonylamino]-1,3-bis(oxidanylidene)isoindol-2-yl]methyl]benzoic acid
N[C@@H](CCCCNCC(=O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C(O)=O	L5P	(2s)-2-azanyl-6-[[(3r,4r)-3,4-bis(oxidanyl)-2-oxidanylidene-5-phosphonooxy-pentyl]amino]hexanoic acid
Cc1onc(c1)C(=O)NCC(F)(F)F	L5Q	5-methyl-~{n}-[2,2,2-tris(fluoranyl)ethyl]-1,2-oxazole-3-carboxamide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2[C@@H]3C(=C[C@]3(C#Cc4ccccc4)C(=O)NC2=O)c5ccccc5	L5R	[(2r,3s,5r)-5-[(1r,6r)-3,5-bis(oxidanylidene)-8-phenyl-6-(2-phenylethynyl)-2,4-diazabicyclo[4.2.0]oct-7-en-2-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Cc1nnc2CN=C(c3ccccc3)c4ccsc4n12	L5S	13-methyl-7-phenyl-3-thia-1,8,11,12-tetraazatricyclo trideca-2(6),4,7,10,12-pentaene
COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)C(=O)N[C@@]5(C[C@H]5C=C)C(O)=O)cc(nc2c1)c6csc(NC(=O)C(C)C)n6	L5T	n-[(cyclopentyloxy)carbonyl]-3-methyl-l-valyl-(4r)-n-[(1r,2s)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-l-prolinamide
Clc1cncc(n1)c2n[nH]cn2	L5V	2-chloranyl-6-(1h-1,2,4-triazol-3-yl)pyrazine
ONC(=O)C12CCC(CC1)C2	L5W	~{n}-oxidanylbicyclo[2.2.1]heptane-1-carboxamide
C[C@H]1CN=C(Nc2cccc(O)c2)S1	L5X	3-{[(5s)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino}phenol
OCCNc1cc(nc(c1)C(F)(F)F)c2n[nH]c3cnccc23	L5Y	2-{[2-(1h-pyrazolo[3,4-c]pyridin-3-yl)-6-(trifluoromethyl)pyridin-4-yl]amino}ethanol
Fc1cccc(C[C@@H]2C[C@H]2NCCc3ccnc(n3)n4ccnc4)c1	L5Z	(1r,2r)-2-(3-fluorobenzyl)-n-{2-[2-(1h-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine
O=C1NCCCN1	L60	1,3-diazinan-2-one
CC(C)COC(=O)N[C@H](CC=O)c1ccccc1	L61	2-methylpropyl n-[(1r)-3-oxidanylidene-1-phenyl-propyl]carbamate
O=CC[C@@H](NC(=O)OC1CCCC1)c2ccccc2	L62	cyclopentyl n-[(1r)-3-oxidanylidene-1-phenyl-propyl]carbamate
C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)c2ccccc2)C(=O)NO	L63	n-[(2s,3r)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]biphenyl-4-carboxamide
O=C(Nc1ccncc1)Nc2ccc(cc2)c3nc(N4CCOCC4)c5cnn(C6CCN(CC6)C(=O)c7cccnc7)c5n3	L64	1-(4-{4-morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1h-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
COc1ccccc1n2c(cn3c2nc4N(C)C(=O)NC(=O)c34)c5cc(O)ccc5C	L66	7-(5-hydroxy-2-methylphenyl)-8-(2-methoxyphenyl)-1-methyl-1h-imidazo[2,1-f]purine-2,4(3h,8h)-dione
OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccc(CC(O)=O)cc2	L67	{(1s,2r)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetic acid
Cn1cc(cn1)c2ccc(C(O)=O)c(/C=C/C(=O)c3c(F)cc(cc3F)c4c[nH]nc4)c2	L68	2-[3-[2,6-bis(fluoranyl)-4-(1~{h}-pyrazol-4-yl)phenyl]-3-oxidanylidene-prop-1-enyl]-4-(1-methylpyrazol-4-yl)benzoic acid
CC(Oc1ccc(O)cc1)([P](O)(O)=O)[P](O)(O)=O	L69	[1-(4-oxidanylphenoxy)-1-phosphono-ethyl]phosphonic acid
NC(=O)c1cc2c(N)ncnc2cc1c3cccc(CO)c3	L6A	4-azanyl-7-[3-(hydroxymethyl)phenyl]quinazoline-6-carboxamide
COC(=O)C/C=C/NC(=O)C1=CC2=C(CCCC2)NC1=O	L6B	methyl 4-[(2-oxidanylidene-5,6,7,8-tetrahydro-1~{h}-quinolin-3-yl)carbonylamino]but-3-enoate
O=CC[C@@H](NC(=O)Oc1ccccc1)c2ccccc2	L6C	phenyl n-[(1r)-3-oxidanylidene-1-phenyl-propyl]carbamate
Clc1cccc(CC(=O)Nn2cnc3ccccc23)c1	L6D	n-(1h-benzimidazol-1-yl)-2-(3-chlorophenyl)acetamide
CNC(=O)COC(=O)\C=C\CNC(=O)C1=CC2=C(CCCC2)NC1=O	L6E	[2-(methylamino)-2-oxidanylidene-ethyl] (~{e})-4-[(2-oxidanylidene-5,6,7,8-tetrahydro-1~{h}-quinolin-3-yl)carbonylamino]but-2-enoate
Nc1cccc2[C@H](NCCc12)c3ccccc3	L6F	(1r)-1-phenyl-1,2,3,4-tetrahydroisoquinolin-5-amine
CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c3csc(CNC(=O)C[C@H](NC1=O)\C=C\CCS)n3	L6G	(5r,8s,11s)-5-methyl-8-(propan-2-yl)-11-[(1e)-4-sulfanylbut-1-en-1-yl]-3,17-dithia-7,10,14,19,20-pentaazatricyclo[14.2.1.1~2,5~]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
O=C(COC(=O)\C=C\CNC(=O)C1=CC2=C(CCCC2)NC1=O)NCCCNC(=O)O[C@H]3CCC/C=C/CC3	L6H	[2-[3-(cyclooct-4-en-1-yloxycarbonylamino)propylamino]-2-oxidanylidene-ethyl] (~{e})-4-[(2-oxidanylidene-5,6,7,8-tetrahydro-1~{h}-quinolin-3-yl)carbonylamino]but-2-enoate
COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c3ccc(C)c(CN4C[C@@H](C)Oc5ccccc5[S]4(=O)=O)c3	L6I	(3s)-3-(7-methoxy-1-methyl-1h-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-(((r)-4-methyl-1,1-dioxido-3,4-dihydro-2h-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)phenyl)propanoic acid
COc1ccccc1C(=O)[C@@H]2CCC[C@H]2C(C(O)=O)C(O)=O	L6J	[(1r,2r)-2-(2-methoxybenzene-1-carbonyl)cyclopentyl]propanedioic acid
CN[C@@H](Cc1ccc(OCc2coc(CN)c2)cc1)C(O)=O	L6K	(2~{s})-3-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]-2-(methylamino)propanoic acid
CN(C)CCSSCCC(=O)N1CCC(O)(CC1)c2cccc(c2)C(F)(F)F	L6L	3-[2-(dimethylamino)ethyldisulfanyl]-1-[4-oxidanyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CNC(=O)CC[C@H](NC(=O)C[C@@H]3CCC[C@H]3C(=O)c4ccc(CC(O)=O)cc4)C(O)=O)O2	L6M	5'-{[n-({(1s,2r)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetyl)-l-gamma-glutamyl]amino}-2',5'-dideoxycytidine
COC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	L6N	(2~{r},3~{r},4~{s},5~{s},6~{r})-6-(methoxymethyl)oxane-2,3,4,5-tetrol
C[C@@H]1CN=C(Nc2ccc(F)cc2)S1	L6O	(5r)-n-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
OC(=O)C1(CCCCC1)NC(=O)Cc2ccc(C#N)c(c2)C3CC3	L6P	1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid
CCC[C@@H](C(=O)Nc1cnccc1C)c2cccc(Cl)c2	L6R	(2r)-2-(3-chlorophenyl)-n-(4-methylpyridin-3-yl)pentanamide
O[C@@H]1O[C@@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H](O)[C@@H]1O	L6S	6-o-sulfo-alpha-l-galactopyranose
CCCCCCCCCCCCOC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	L6T	alpha-d-glucopyranosyl 6-o-dodecyl-alpha-d-glucopyranoside
CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)CNCc2ccc(OC)cc2OC)c3sccc3	L6U	(2s)-2-{[(2s)-2-({n-[(2,4-dimethoxyphenyl)methyl]glycyl}amino)-2-(thiophen-2-yl)acetyl]amino}-n-methyl-4-phenylbutanamide
O=C(N[S](=O)(=O)Cc1ccc(cc1)C#N)C2(CCCCC2)c3cscc3	L6V	n-{[(4-cyanophenyl)methyl]sulfonyl}-1-(thiophen-3-yl)cyclohexane-1-carboxamide
COc1ccc(cc1O)C(O)=O	L6X	4-methoxy-3-oxidanyl-benzoic acid
ON1C(=O)c2cccc3c(ccc(C1=O)c23)C(=O)c4ccccc4	L6Y	2-oxidanyl-6-(phenylcarbonyl)benzo[de]isoquinoline-1,3-dione
CN(C)CCSSCCNC(=O)[C@H]1CCCN(C1)C(=O)c2cc(Cl)cc(Cl)c2N	L70	(3~{s})-1-[2-azanyl-3,5-bis(chloranyl)phenyl]carbonyl-~{n}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide
CCN1C(=O)C[C@H](C1=O)c2cccc(CN)c2	L71	(3s)-3-[3-(aminomethyl)phenyl]-1-ethylpyrrolidine-2,5-dione
CCCCNCC(=O)N[C@H](Cc1ccc(cc1)C(C)(C)C)C(=O)N[C@@H](Cc2cccc(OC)c2)C(=O)NC	L73	n-butylglycyl-4-tert-butyl-d-phenylalanyl-3-methoxy-n-methyl-l-phenylalaninamide
Clc1ccc(cc1)N2CCN(CC2)Cc3c[nH]c4ncccc34	L74	3-{[4-(4-chlorophenyl)piperazin-1-yl]methyl}-1h-pyrrolo[2,3-b]pyridine
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)Cc5oc6ccccc6c5	L75	n-[2(r)-hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide
C[C@@H](O[C@H]1OCCN(Cc2nn[nH]c2CN(C)C)[C@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F	L76	1-(4-{[(2r,3s)-2-{(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1h-1,2,3-triazol-5-yl)-n,n-dimethylmethanamine
Fc1cccc(Cl)c1C(=O)Nc2ccc3CCN(c3c2)[S](=O)(=O)c4cccc(c4)C(F)(F)F	L77	2-chloro-6-fluoro-n-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}-2,3-dihydro-1h-indol-6-yl)benzamide
CC1(C)CCC(C)(C)c2cc(ccc12)C3=CC=C[C@@H]4O[C@@H](C[C@H]34)\C=C\C(O)=O	L79	(s)-(2e)-3[4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)tetrahydro-1-benzofuran-2-yl]-2-propenoic acid
O=C1NC=C(C=C1NC(=O)c2ccccc2)c3ccncc3	L7A	n-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)benzamide
Fc1ccccc1CCC(=O)N2CC[C@H](C2)C(=O)Nc3ccccn3	L7C	(3r)-1-[3-(2-fluorophenyl)propanoyl]-n-(pyridin-2-yl)pyrrolidine-3-carboxamide
OC(c1ccc(cc1)C2(CCCC2)[S](=O)(=O)c3ccc(F)cc3)(C(F)(F)F)C(F)(F)F	L7D	1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol
Cc1ccncc1NC(=O)C[C@@]23CCC[C@@H]2C3	L7F	2-[(1s,5r)-bicyclo[3.1.0]hexan-1-yl]-n-(4-methylpyridin-3-yl)acetamide
CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c3ccnc(CNC(=O)C[C@H](NC1=O)/C=C/CCS)c3	L7G	(5r,8s,11s)-5-methyl-8-(propan-2-yl)-11-[(1e)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,17,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione
COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(c3)C(F)(F)F)c2cc1O[C@H]4CCOC4	L7H	~{n}-[(1~{r})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3~{s})-oxolan-3-yl]oxy-quinazolin-4-amine
C[S](=O)(=O)N1CC(C1)c2nc(N)ncc2c3ccc(F)cc3	L7I	5-(4-fluorophenyl)-4-[1-(methanesulfonyl)azetidin-3-yl]pyrimidin-2-amine
FC(F)(F)c1cccc(c1)[S](=O)(=O)N2CCc3ccc(OCc4c(Cl)cncc4Cl)cc23	L7J	6-[(3,5-dichloropyridin-4-yl)methoxy]-1-{[3-(trifluoromethyl)phenyl]sulfonyl}-2,3-dihydro-1h-indole
NN[C@H](C1CCCCC1)c2nnnn2CCc3ccccc3	L7K	[(~{r})-cyclohexyl-[1-(2-phenylethyl)-1,2,3,4-tetrazol-5-yl]methyl]diazane
CN(C)CCSSCCNC(=O)[C@H]1CCCN(C1)C(=O)c2cc(Cl)c(O)c(Cl)c2	L7L	(3~{s})-1-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]carbonyl-~{n}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide
COc1ccc2n(c(C)c(CC(=O)NCCCCN[S](=O)(=O)c3cccc4c(cccc34)N(C)C)c2c1)C(=O)c5ccc(Cl)cc5	L7M	2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1h-indol-3-yl]-n-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]acetamide
Cc1ncc(CO[P](O)(O)=O)c(C=[NH+][C@@H]2CONC2=O)c1O	L7N	(~{e})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene-[(4~{r})-3-oxidanylidene-1,2-oxazolidin-4-yl]azanium
CNc1nccc(n1)C2=CNC(=O)C(=C2)NC(=O)c3ccc(cc3)N4CCCCC4	L7O	n-{5-[2-(methylamino)pyrimidin-4-yl]-2-oxo-1,2-dihydropyridin-3-yl}-4-(piperidin-1-yl)benzamide
OC(c1ccc(c(F)c1)c2ccc(CN3CCN(CC3)Cc4ccncc4)cc2)(C(F)(F)F)C(F)(F)F	L7P	1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4'-({4-[(pyridin-4-yl)methyl]piperazin-1-yl}methyl)[1,1'-biphenyl]-4-yl]propan-2-ol
Cc1ccncc1NC(=O)CC(C)(C)c2ccccc2	L7Q	3-methyl-n-(4-methylpyridin-3-yl)-3-phenylbutanamide
CN(C)[S](=O)(=O)N1CC(C1)c2nc(N)ncc2c3ccc(F)cc3	L7R	3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-n,n-dimethylazetidine-1-sulfonamide
CCN1C(=O)C[C@@H](C1=O)c2cccc(c2)C(N)=O	L7S	3-[(3r)-1-ethyl-2,5-dioxopyrrolidin-3-yl]benzamide
N[S](=O)(=O)c1c(F)c(F)c(F)c(F)c1F	L7T	2,3,4,5,6-pentafluorobenzenesulfonamide
COc1ccc2cc(ccc2c1)[C@@H](C)C(=O)N3CCC(CC3)C(=O)NCCSSCCN(C)C	L7U	~{n}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-1-[(2~{r})-2-(6-methoxynaphthalen-2-yl)propanoyl]piperidine-4-carboxamide
O=C(Cc1cccnc1)N2CCC[C@H]2c3noc(n3)C4CC4	L7V	1-[(2s)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
Fc1ccccc1OCC(=O)N2CC[C@@H](C2)C(=O)Nc3ccccn3	L7W	(3s)-1-[(2-fluorophenoxy)acetyl]-n-(pyridin-2-yl)pyrrolidine-3-carboxamide
CC(C)=CCC\C(Br)=C\CO[P](O)(=O)O[P](O)(O)=O	L7X	[(2z)-3-bromanyl-7-methyl-octa-2,6-dienyl] phosphono hydrogen phosphate
Clc1ccc(cc1)C2=CNC(=O)C(=C2)CNc3cccc(c3)C(=O)N4CCOCC4	L7Y	5-(4-chlorophenyl)-3-({[3-(morpholine-4-carbonyl)phenyl]amino}methyl)pyridin-2(1h)-one
Cc1ccc(CC2(C)C(=O)CCC2=O)cc1	L7Z	2-methyl-2-[(4-methylphenyl)methyl]cyclopentane-1,3-dione
O[C@H]1COC[C@H]1N2CC[C@H]([C@H](F)C2)c3cc4nc(Nc5cnn([C@@H]6CC6(F)F)c5Cl)ncc4cc3Cl	L80	(3r,4r)-4-{(3s,4s)-4-[6-chloro-2-({5-chloro-1-[(1r)-2,2-difluorocyclopropyl]-1h-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol
CC1(C)CNc2cc(O)c(cc12)C(=O)N3Cc4ccccc4C3	L81	1,3-dihydroisoindol-2-yl-(6-hydroxy-3,3-dimethyl-1,2-dihydroindol-5-yl)methanone
OC(=O)[C@H](CCCN1C(=S)NN=C1c2ccccc2)N(Cc3ccccn3)Cc4ccccn4	L82	(2~{s})-2-[bis(pyridin-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{h}-1,2,4-triazol-4-yl)pentanoic acid
Cc1ccnc(N)c1NC(=O)Cc2cccc(Cl)c2	L83	n-(2-amino-4-methylpyridin-3-yl)-2-(3-chlorophenyl)acetamide
Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(OCCCN5CCCCC5)cc4)c6ccc(O)cc6	L84	(1s,2r,4s,5s,6s)-5,6-bis(4-hydroxyphenyl)-n-{4-[3-(piperidin-1-yl)propoxy]phenyl}-n-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide
Oc1ccc(cc1)N=Nc2ccc(cc2)[S](O)(=O)=O	L85	4-[(e)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid
ClC1=CN=C2N[C@H](CNCCCNCCc3ccccc3CNC(=O)CN1C2=O)Cc4ccccc4	L86	(11s)-11-benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacycloheni cosine-3,24-dione
CCCCn1c(cn2c1nc3N(C)C(=O)NC(=O)c23)c4ccccc4C	L87	8-butyl-1-methyl-7-(2-methylphenyl)-1h-imidazo[2,1-f]purine-2,4(3h,8h)-dione
OC(=O)CC[C@@H](NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3)C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](CCC(O)=O)NC(=O)CCc4ccc(cc4)c5scc(c5)c6ccccc6	L88	(4r,22r)-5,21-dioxo-4,22-bis({3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}amino)-10,13,16-trioxa-6,20-diazapentacosane-1,25-dioic acid
Nc1ccncc1N	L89	pyridine-3,4-diamine
CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4	L8A	1-(4-{(3r)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one
Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4ocnc4)on1	L8B	(4r)-4-hydroxy-1-[(3-methylisoxazol-5-yl)acetyl]-n-[4-(1,3-oxazol-5-yl)benzyl]-l-prolinamide
CN1CCN(CC1)Cc2ccc(cc2)C(=O)NO	L8C	n-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide
COc1cc2CC[C@H](NC(=O)c3nn4[C@@H](CCc4n3)c5ccccc5)C(=O)N(C)c2cn1	L8D	(5s)-n-[(3s)-7-methoxy-1-methyl-2-oxo-2,3,4,5-tetrahydro-1h-pyrido[3,4-b]azepin-3-yl]-5-phenyl-6,7-dihydro-5h-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CC(=O)NCCc1c[nH]c2c(CN3CCN(CC3)C(C)=O)cccc12	L8F	n-(2-{7-[(4-acetylpiperazin-1-yl)methyl]-1h-indol-3-yl}ethyl)acetamide
CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c3cccc(CNC(=O)C[C@H](NC1=O)\C=C\CCS)n3	L8G	(5r,8s,11s)-5-methyl-8-(propan-2-yl)-11-[(1e)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,20,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione
COc1cc(N)cc2ccccc12	L8H	4-methoxynaphthalen-2-amine
CN1CC2(CNC(=O)c3c4CCc5cnc(cc5c4[nH]c23)c6ccccc6F)C1	L8I	2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'h)-one
O[P](O)(=O)CC1=CC(=O)Nc2cc(Br)cc(Br)c12	L8J	[(5,7-dibromo-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
CCCc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3c12	L8K	3,3-dimethyl-1-{[(9am)-9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one
CCCN1C=C(c2ccc3n(CC4CCNCC4)cc(C)c3c2)c5sc(cc5C1=O)C(=O)NC6CC[S](=O)(=O)CC6	L8L	~{n}-[1,1-bis(oxidanylidene)thian-4-yl]-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxidanylidene-5-propyl-thieno[3,2-c]pyridine-2-carboxamide
C[C@@H]1CNCCN1c2nc(Nc3cc([nH]n3)C(C)(C)C)c4cccc(F)c4n2	L8M	n-(5-tert-butyl-1h-pyrazol-3-yl)-8-fluoro-2-[(2r)-2-methylpiperazin-1-yl]quinazolin-4-amine
N[S](=O)(=O)c1ccc(O[P](O)(=O)c2ccccc2)cc1	L8N	phenyl-(4-sulfamoylphenoxy)phosphinic acid
CC(=O)N1C[C@H](c2cccc(C)c2)c3ccccc3C1	L8O	1-[(4r)-4-(3-methylphenyl)-3,4-dihydroisoquinolin-2(1h)-yl]ethan-1-one
NC1=NC(=O)N(C[C@@H](CO)OC[P](O)(O)=O)C=C1	L8P	({[(2s)-1-(4-amino-2-oxopyrimidin-1(2h)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid
COc1ccc(cc1O)[N+]([O-])=O	L8Q	2-methoxy-5-nitro-phenol
CCCc1csc2CCc3cnc(SCC(=O)C(C)(C)C)nc3c12	L8R	3,3-dimethyl-1-{[(9am)-9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}butan-2-one
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)n2cnc3C(=O)NC(=O)Nc23	L8S	9-{5-o-[(s)-hydroxy{[(r)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-l-arabinofuranosyl}-3,9-dihydro-1h-purine-2,6-dione
CCOC(=O)c1c2CCCCc2sc1NC(=O)C3=C(CCC3)C(O)=O	L8T	2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
Oc1cc(Br)ccc1C(=O)CBr	L8U	2-bromanyl-1-(4-bromanyl-2-oxidanyl-phenyl)ethanone
Nc1cc(Oc2ccc(Nc3ncccc3C(=O)Nc4ccc(F)cc4F)cc2F)ccn1	L8V	2-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}amino)-n-(2,4-difluorophenyl)pyridine-3-carboxamide
[Fe].Cc1sc2n3c(C)nnc3[C@H](CC(=O)NC4C=CC=C4)N=C(c5ccc(Cl)cc5)c2c1C.C6C=CC=C6	L8W	 (+)-jd1
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](N1C(=O)CCl)c4ccc(cc4)C(=O)OC	L8X	methyl (1s,3r)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate
CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc3ccccc3C(N)=O	L8Y	4-[(2-carbamoylphenyl)amino]-6-[(5-fluoropyridin-2-yl)amino]-n-methylpyridine-3-carboxamide
CCCCCCCCCCCCCC(=O)O[C@H](CCC/C=C/CCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](C/C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](O[P](O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCC/C=C/CC)[C@@H](OC(=O)C[C@H](O)C/C=C/CCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@H]1O[P](O)(O)=O	L8Z	(2~{r},4~{r},5~{r},6~{r})-6-[(1~{r})-1,2-bis(oxidanyl)ethyl]-2-[[(2~{r},3~{s},4~{r},5~{r},6~{r})-5-[[(~{e},3~{r})-3-dodecanoyloxytetradec-5-enoyl]amino]-6-[[(2~{r},3~{s},4~{r},5~{r},6~{r})-3-oxidanyl-5-[[(~{e},3~{r})-3-oxidanyltetradec-11-enoyl]amino]-4-[(~{e},3~{r})-3-oxidanyltetradec-5-enoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(~{e},3~{r})-3-tetradecanoyloxytetradec-7-enoyl]oxy-oxan-2-yl]methoxy]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
CCCCn1c(cn2c1nc3N(C)C(=O)NC(=O)c23)c4c(C)ccc5[nH]ncc45	L90	8-butyl-1-methyl-7-(5-methyl-1h-indazol-4-yl)-1h-imidazo[2,1-f]purine-2,4(3h,8h)-dione
CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc3ccccc3[S](C)(=O)=O	L91	6-[(5-fluoropyridin-2-yl)amino]-n-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide
Cc1oc(nc1CCCc2ccc(C[C@H](n3cccc3)C(O)=O)cc2)c4ccccc4	L92	(2s)-3-{4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl}-2-(1h-pyrrol-1-yl)propanoic acid
COc1ccccc1O[C@H](C)CNC(=O)C2=CC(=O)Nc3ccc(F)cc23	L93	6-fluoro-n-[(2r)-2-(2-methoxyphenoxy)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
C[NH+](C)CCC[NH+]=C(N)c1ccc(cc1)C(N)=[NH+]CCC[NH+](C)C	L94	n'-{(z)-amino[4-(amino{[3-(dimethylammonio)propyl]iminio}methyl)phenyl]methylidene}-n,n-dimethylpropane-1,3-diaminium
CC\C=C/[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C[C@@H]1OC(=O)CC[C@H]1C	L95	[(3~{z},5~{s},6~{s},7~{s},8~{r},9~{s},11~{z},13~{s},14~{s},15~{s},16~{z},18~{s})-5,7,9,11,13,15-hexamethyl-19-[(2~{s},3~{r})-3-methyl-6-oxidanylidene-oxan-2-yl]-8,14,18-tris(oxidanyl)nonadeca-3,11,16-trien-6-yl] carbamate
CC(C)Oc1cccc(c1)c2n(CCC(O)=O)c3ccc(cc3c2c4c(C)[nH]nc4C)C5CC5	L96	3-{5-cyclopropyl-3-(3,5-dimethyl-1h-pyrazol-4-yl)-2-[3-(propan-2-yloxy)phenyl]-1h-indol-1-yl}propanoic acid
Nc1cccnc1Cl	L97	2-chloranylpyridin-3-amine
NC(=N)Nc1cccc(c1)[C@@H](CS)C(O)=O	L98	(2r)-2-(3-{[amino(imino)methyl]amino}phenyl)-3-sulfanylpropanoic acid
NNC(=O)c1ccc(N)c(N)c1	L99	3,4-bis(azanyl)benzohydrazide
CNC(=O)c1cnc(NC(=O)C2CC2)cc1Nc3ccccc3[S](C)(=O)=O	L9A	6-[(cyclopropanecarbonyl)amino]-n-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide
N[S](=O)(=O)c1ccc(CCCCO)cc1	L9B	4-(4-oxidanylbutyl)benzenesulfonamide
COc1ccc(cc1Cl)N([C@H](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl	L9C	2-chloro-n-(3-chloro-4-methoxyphenyl)-n-[(1r)-2-oxo-2-[(2-phenylethyl)amino]-1-(thiophen-2-yl)ethyl]acetamide
N[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O	L9D	(1s,2r,3s,4s,5s,6r)-2-amino-3,4,5,6-tetrahydroxycyclohexane-1-carboxylic acid
CN(CCCN)C(=O)c1cccc(N[C@H]2CCN(C2=O)c3ccccc3F)c1	L9E	n-(3-azanylpropyl)-3-[[(3s)-1-(2-fluorophenyl)-2-oxidanylidene-pyrrolidin-3-yl]amino]-n-methyl-benzamide
Clc1cccc(c1)N2C(=O)N[C@H](c3cccnc3)C2=O	L9F	(3p,5r)-3-(3-chlorophenyl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
Cc1ccc(cc1c2nnc3ccc(CCc4ccc(F)cc4F)cn23)C(N)=O	L9G	3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide
CCCCCCCCCCCCCCCCCCOC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC	L9H	[(2~{r})-1-octadecoxy-3-[oxidanyl-[(2~{r},3~{r},5~{s},6~{r})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] octadecanoate
CCOC(=O)C(=N/O)\C(C)=O	L9I	ethyl (2z)-2-hydroxyimino-3-oxidanylidene-butanoate
CC[C@@H]1[C@@H]2C[N@]([C@@H]1C(=O)N[C@@]3(C[C@H]3C(F)F)C(=O)N[S](=O)(=O)C4(C)CC4)C(=O)[C@@H](NC(=O)O[C@@H]5C[C@H]5CCCCCc6nc7ccc(OC)cc7nc6O2)C(C)(C)C	L9J	(1ar,5s,8s,9s,10r,22ar)-5-tert-butyl-n-[(1r,2r)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8h-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide
C[S](=O)(=O)c1ccc(cc1)C2=CNC(=NCc3cccc4occc34)n5cnnc25	L9K	(~{e})-~{n}-(1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-6~{h}-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
N[C@H](CNc1sc(cn1)c2ccc3NC(=O)Cc3c2)Cc4ccc(cc4)C(F)(F)F	L9L	5-[2-({(2s)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl}amino)-1,3-thiazol-5-yl]-1,3-dihydro-2h-indol-2-one
Cc1ccc(C[C@H](N)CNc2sc(nn2)c3ccc4[nH]nc(C)c4c3)cc1	L9M	(2s)-n~1~-[5-(3-methyl-1h-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine
Cc1ccc(C[C@H](N)CNc2sc(nn2)c3ccc4[nH]ncc4c3)cc1	L9N	(2s)-n~1~-[5-(1h-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine
Cc1ccncc1NC(=O)[C@H]2CCC23CCC3	L9O	(1s)-n-(4-methylpyridin-3-yl)spiro[3.3]heptane-1-carboxamide
CC[C@@H]1[C@@H]2C[N@]([C@@H]1C(=O)N[C@@]3(C[C@H]3C(F)F)C(=O)N[S](=O)(=O)C4(C)CC4)C(=O)[C@@H](NC(=O)O[C@@H]5C[C@H]5CCCCC(F)(F)c6nc7ccc(OC)cc7nc6O2)C(C)(C)C	L9P	voxilaprevir
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC	L9Q	(1s)-2-{[(s)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9z)-octadec-9-enoate
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC	L9R	(2s)-3-(octadecanoyloxy)-2-[(9z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate
OCCN1CCN(C[C@H]1c2cccc(NC(=O)Nc3c(F)cccc3N4CCCC4)c2)c5ncnc6[nH]ccc56	L9S	n-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-n'-{3-[(2r)-1-(2-hydroxyethyl)-4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea
Cn1ccc(n1)c2sc(NCc3cccc4OCOc34)nc2C	L9T	n-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine
BrCC(=O)NCc1sccc1	L9U	2-bromo-n-[(thiophen-2-yl)methyl]acetamide
C[S](=O)(=O)c1ccc(cc1)c2cnc(NCc3cccc4OCCc34)n5cnnc25	L9W	n-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CCN1C(=O)C[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C1=O	L9X	l-gamma-glutamyl-s-[(3r)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-l-cysteinylglycine
CCCC[C@]1(Cc2cc(OCCCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3	L9Y	4-{[(2s)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1h-inden-5-yl]oxy}butanoic acid
NC[C@@]1(O)C[C@H](C[C@@H](O)[C@@H]1O)C(O)=O	L9Z	(1~{s},3~{s},4~{s},5~{r})-3-(aminomethyl)-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid
[La+3]	LA	lanthanum (iii) ion
CNC(=O)[C@H](Cc1ccc2ccccc2c1)N3CCC(=O)N(Cc4cnc5ccccc5c4)[C@@H](CC(C)C)C3=O	LA1	(2r)-2-[3-isobutyl-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-n-methyl-3-(2-naphthyl)propanamide
N[C@@H](CCCCNC(=O)CCCC[C@@H](S)CCS)C(O)=O	LA2	n~6~-[(6r)-6,8-disulfanyloctanoyl]-l-lysine
ONC(=O)C[C@@H](Cc1ccc(cc1)c2ccc3OCOc3c2)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45	LA3	(2r)-2-[4-(1,3-benzodioxol-5-yl)benzyl]-n~4~-hydroxy-n~1~-[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]butanediamide
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@H](O)O[C@H](CO)[C@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	LA4	beta-d-glucopyranosyl-(1->3)-beta-d-glucopyranosyl-(1->3)-beta-d-glucopyranosyl-(1->3)-beta-d-glucopyranose
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](O)[C@H](O)O[C@H](CO)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	LA5	beta-d-glucopyranosyl-(1->3)-beta-d-glucopyranosyl-(1->3)-beta-d-glucopyranosyl-(1->3)-beta-d-glucopyranosyl-(1->3)-beta-d-glucopyranose
CC(C)=CCCC(/C)=C(F)\CO[P](O)(=O)O[P](O)(O)=O	LA6	(2e)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate
Cc1ccc(O)c(CO)n1	LA7	2-(hydroxymethyl)-6-methylpyridin-3-ol
Nc1ncnc2n(cnc12)[C@H]3O[C@@H](CO[P](O)(=O)O[P](O)(O)=O)[C@H](O)[C@@H]3O	LA8	l-adenosine-5'-diphosphate
CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](C)[P](O)(=O)C[C@@H](CCc1ccccc1)C(O)=O	LA9	(2s)-2-{[(r)-{(1r)-1-[(n-acetyl-l-leucyl)amino]ethyl}(hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid
N[C@@H]([C@@H](O)C(O)=O)C(N)=O	LAA	(3r)-3-hydroxy-l-alpha-asparagine
C[C@H]\1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]3CSC(=O)N3)OC(=O)\C=C(C)/CC\C=C\1	LAB	latrunculin b
C[C@@H](O)C(O)=O	LAC	lactic acid
NCCCC[C@H](N)C(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	LAD	adenosine-5'-[lysyl-phosphate]
CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O	LAE	3-oxo-octanoic acid (2-oxo-tetrahydro-furan-3-yl)-amide
OC(=O)CCC(=O)CF	LAF	5-fluorolevulinic acid
OC[C@H]1NC(=N\O)/[C@H](O)[C@@H](O)[C@@H]1O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O	LAG	maltosyl-alpha (1,4)-(z,3s,4s,5r,6r)-3,4,5-trihydroxy-6-hydroxymethyl-piperidin-2-one oxime
CC(C)O[P](O)(=O)O[C@H]1[C@H](O)OC[C@H](O)[C@@H]1O	LAH	2-o-[(r)-hydroxy(propan-2-yloxy)phosphoryl]-alpha-l-arabinopyranose
OC[C@H](O)[C@H](O)[C@@H](O)C=O	LAI	l-arabinose
CNC(=O)c1nnc(Nc2ccccn2)cc1Nc3ccccc3[S](C)(=O)=O	LAJ	n-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)amino]pyridazine-3-carboxamide
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	LAK	beta-d-galactopyranosyl-1-6-beta-d-glucopyranose
C[C@H](N(C)C)C(O)=O	LAL	n,n-dimethyl-l-alanine
OCC1OC(Oc2ccc(cc2)[N+]([O-])=O)C(O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](S[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)C1O	LAM	4'-nitrophenyl-s-(beta-d-glucopyranosyl)-(1-3)-(3-thio-beta-d-glucopyranosyl)-(1-3)-beta-d-glucopyranoside
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC3	LAN	lanosterol
O[C@H]1CO[C@@H](O)[C@H](O[P](O)(O)=O)[C@H]1O	LAO	2-o-phosphono-alpha-l-arabinopyranose
CCCCCCCCCCCC(=O)OCC(O)CO[P](O)(=O)OCC[N+](C)(C)C	LAP	[2-((1-oxododecanoxy-(2-hydroxy-3-propanyl))-phosphonate-oxy)-ethyl]-trimethylammonium
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)OC(=O)CCCC[C@@H]4CCSS4)[C@@H](O)[C@H]3O	LAQ	5'-o-[(r)-({5-[(3r)-1,2-dithiolan-3-yl]pentanoyl}oxy)(hydroxy)phosphoryl]adenosine
C[C@H]\1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]3CSC(=O)N3)OC(=O)\C=C(C)/CC\C=C\C=C\1	LAR	latrunculin a
CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C(=O)SCC(NC(C)=O)C(O)=O	LAS	n-acetyl-s-({(2r,3s,4r)-3-hydroxy-2-[(1s)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidin-2-yl}carbonyl)cysteine
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O	LAT	beta-lactose
CCCCCCCCCCCC(O)=O	LAU	dodecanoic acid
CC(C)C[C@H](N)CN[C@@H](C(C)C)C(O)=O	LAV	n-[(2s)-2-amino-4-methylpentyl]-l-valine
NCC[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCOC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56	LAW	~{n}-[[(2~{r},3~{s},4~{r},5~{r})-5-[8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-azanyl-ethanesulfonamide
CCCCC\C=C/C/C=C\C\C=C/CCCCCCC(O)=O	LAX	eicosa-8,11,14-trienoic acid
CC(C)C[C@H](NC(C)=O)C(O)=O	LAY	n-acetyl-l-leucine
OCCNC(=O)c1ccc(Cl)cc1	LAZ	n-(2-aminoethyl)-p-chlorobenzamide
Cc1ccncc1NC(=O)[C@H]2C[C@@H](C2)C3CC3	LB0	(1r,3r)-3-cyclopropyl-n-(4-methylpyridin-3-yl)cyclobutane-1-carboxamide
CN1CCN(CC1)C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(O)=O	LB1	(1s,2r,3s,4r)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	LB2	3-o-beta-d-glucopyranosyl-beta-d-glucopyranose
Nc1ncnc2n3[C@@H]4O[C@@H]([C@@H](O)[C@H]4O)[C@H](CCNc3nc12)c5ccc(F)c(F)c5	LB3	(9r,10r,11s,12r,13r,14r)-4-amino-9-(3,4-difluorophenyl)-6,7,8,9,10,11,12,13-octahydro-10,13-epoxy[1,3]diazecino[1,2-e]purine-11,12-diol
CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc3cccc(C(=O)NCc4ccccn4)c3OC	LB4	6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-n-methylpyridine-3-carboxamide
Cc1ccccc1n2cc(cn2)C(=O)NCc3sc(cn3)C(=O)N[C@@H](CCC4CCCCC4)C(N)=O	LB5	~{n}-[(2~{s})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide
OC(=O)CNC(=O)Cn1ccc2ccc(Br)cc12	LB6	n-[(6-bromo-1h-indol-1-yl)acetyl]glycine
CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3cccc(c4ncn(C)n4)c3OC	LB7	6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1h-1,2,4-triazol-3-yl)phenyl]amino}-n-methylpyridazine-3-carboxamide
Cc1ccc(cc1NC(=O)c2cnn(c3ccccc3)c2C(F)(F)F)C(=O)N[C@@H](CCC4CCCCC4)C(N)=O	LB8	~{n}-[5-[[(2~{s})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
[NH3+]CCCCC[NH3+]	LB9	5-azaniumylpentylazanium
O[C@H](COc1ccc(cc1)c2[nH]c3ccc(cc3n2)C(O)=O)COc4ccc(cc4)c5[nH]c6cc(ccc6n5)C(O)=O	LBA	2-(4-{3-[4-(6-carboxy-1h-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy}phenyl)-1h-benzimidazole-5-carboxylic acid
Cc1ccc(cc1NC(=O)c2cnn(c2)c3ccccc3C)C(=O)N[C@@H](CCC4CCCCC4)C(N)=O	LBB	~{n}-[5-[[(2~{s})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
Cc1ccncc1NC(=O)Cc2cccc(I)c2	LBC	2-(3-iodophenyl)-n-(4-methylpyridin-3-yl)acetamide
C[C@@H]1CNCCN1c2nc(Nc3[nH]nc(c3)C(C)(C)C)c4ccccc4n2	LBD	n-(3-tert-butyl-1h-pyrazol-5-yl)-2-[(2r)-2-methylpiperazin-1-yl]quinazolin-4-amine
Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)NCCCC3CCCCC3)c4ccccc4	LBE	5-azanyl-~{n}-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CCC(/C=C/[C@@H]1OC(=O)C=C[C@@H]1C)=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(/C)=C/C(O)=O	LBF	leptomycin b
COC(=O)c1cc(Cl)c(O)c(c1)[S](=O)(=O)Nc2cc(c(F)cc2F)c3ccccc3	LBG	methyl 3-chloro-5-[(4,6-difluoro[1,1'-biphenyl]-3-yl)sulfamoyl]-4-hydroxybenzoate
Cc1[nH]c2ccccc2c1CCNCc3ccc(/C=C/C(=O)NO)cc3	LBH	panobinostat
COc1cccc2[nH]c(C=O)cc12	LBI	4-methoxy-1h-indole-2-carbaldehyde
COc1ccc2[nH]c3CNCCc3c2c1	LBJ	6-methoxy-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole
COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1OC	LBK	6,7-dimethoxy-~{n}-[(1~{r})-1-phenylethyl]quinazolin-4-amine
OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O	LBL	(2~{r},3~{r},4~{r},5~{r})-4-[(2~{s},3~{r},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5, 6-tetrakis(oxidanyl)hexanal
CC1(C)CCC(=C(C1)c2ccc(Cl)cc2)CN3CCN(CC3)c4ccc(C(=O)N[S](=O)(=O)c5ccc(NCC6CCOCC6)c(c5)[N+]([O-])=O)c(Oc7cnc8[nH]ccc8c7)c4	LBM	4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-n-[(3-nitro-4-{[(oxan-4-yl )methyl]amino}phenyl)sulfonyl]-2-[(1h-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC	LBN	1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine
Cc1ccncc1NC(=O)Cc2cccc(c2)C3CC3	LBO	2-(3-cyclopropylphenyl)-n-(4-methylpyridin-3-yl)acetamide
CCCC[S@](=O)(CC[C@H](N)C(O)=O)=N[P](O)(O)=O	LBP	(2s)-2-amino-4-(s-butyl-n-phosphonosulfonimidoyl)butanoic acid
N[S](=O)(=O)c1ccc(NCc2occc2)cc1	LBQ	4-(furan-2-ylmethylamino)benzenesulfonamide
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCBr	LBR	(2s)-1-[(13-bromotridecanoyl)oxy]-3-hydroxypropan-2-yl tetradecanoate
OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	LBS	6-o-beta-d-fructofuranosyl-beta-d-fructofuranose
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O	LBT	alpha-lactose
COC(=O)[C@@]1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)O	LBU	methyl (2s)-4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2,5-dihydrofuran-2-carboxylate
C/C=C/1[C@H](C)C(=O)NC/1=C/c2[nH]c(/C=C/3[NH+]=C(/C=C/4NC(=O)C(=C/4C)C=C)C(=C/3CCC(O)=O)C)c(CCC(O)=O)c2C	LBV	3-[2-[(z)-[3-(2-carboxyethyl)-5-[(z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(z)-[(3e)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1h-pyrrol-3-yl]propanoic acid
C/C=C/1[C@@H](C)C(=O)NC/1=C/c2[nH]c(/C=C/3[NH+]=C(/C=C/4NC(=O)C(=C/4C)C=C)C(=C/3CCC(O)=O)C)c(CCC(O)=O)c2C	LBW	3-[2-[(z)-[5-[(z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(z)-[(3e,4r)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1h-pyrrol-3-yl]propanoic acid
OCCC(=O)[C@H](N=CCC=O)C(O)=O	LBX	(e)-5-hydroxy-3-oxo-n-(3-oxopropylidene)-l-norvaline
CC(C)(C)OC(=O)NCCCC[C@H](N)C(O)=O	LBY	n~6~-(tert-butoxycarbonyl)-l-lysine
N[C@@H](CCCCNC(=O)c1ccccc1)C(O)=O	LBZ	(2~{s})-2-azanyl-6-benzamido-hexanoic acid
NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](CO[P](O)(O)=O)[C@H](O)[C@@H]2O	LC	l-cytidine-5'-monophosphate
COc1ccc(COc2cnc(COc3nc(cnc3N)c4cnn(C)c4)cc2OC)cc1	LC0	3-({4-methoxy-5-[(4-methoxybenzyl)oxy]pyridin-2-yl}methoxy)-5-(1-methyl-1h-pyrazol-4-yl)pyrazin-2-amine
N[S](=O)(=O)c1ccc2[nH]c(nc2c1)c3cscn3	LC1	2-(1,3-thiazol-4-yl)-1h-benzimidazole-5-sulfonamide
C[C@@H]1[C@H]2C[C@H](O)/C=C/C(=C/C[C@H](O)/C=C/C(=C/[C@@H](NC(=O)C(C)=O)[C@](C)(C(=O)O2)C1=O)C)C	LC2	n-[(1s,2r,3e,5e,7s,9e,11e,13s,15r,19r)-7,13-dihydroxy-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-2-yl]-2-oxopropanamide
OC(=O)c1ccc(cc1)c2cccc3n2nc(C(O)=O)c3CCCOc4cccc5ccccc45	LC3	7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid
OC(=O)CCCCCCCCCCCn1ccnc1	LC4	12-(1h-imidazol-1-yl)dodecanoic acid
CN(O)C(=O)C[C@@H](CCCc1cccc2ccccc12)C[P](O)(O)=O	LC5	[(2r)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(naphthalen-1-yl)pentyl]phosphonic acid
CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(c(C)c3)c4cccc5n4nc(C(O)=O)c5CCCOc6cccc7ccccc67	LC6	7-(4-{[(4-{[(2r)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid
CN(O)C(=O)C[C@@H](CCCc1cccc(F)c1)C[P](O)(O)=O	LC7	[(2r)-5-(3-fluorophenyl)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}pentyl]phosphonic acid
N[S](=O)(=O)c1ccc(NCc2occc2)c(c1)[N+]([O-])=O	LC8	4-(furan-2-ylmethylamino)-3-nitro-benzenesulfonamide
NCc1c[nH]c2ccccc12	LC9	1h-indol-3-ylmethanamine
Nc1ncnc2n(cnc12)[C@@H]3O[C@]4(CO[C@@H]3[C@@H]4O)CO[P](O)(O)=O	LCA	[(1r,3r,4r,7s)-7-hydroxy-3-(adenin-9-yl)-2,5-dioxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
CCc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nc3nc[nH]c13	LCB	4-[(6-ethyl-7~{h}-purin-2-yl)amino]benzenesulfonamide
CC1=CN([C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O)CO[P](O)(O)=O)C(=O)N=C1N	LCC	[(1r,3r,4r,7s)-7-hydroxy-3-(5-methylcytosin-1-yl)-2,5-dioxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
COc1ccc(cc1OC)/C=C/2Oc3cc(OCC(O)=O)ccc3C/2=O	LCD	{[(2z)-2-(3,4-dimethoxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid
CO[C@H]1S[C@H]2[C@@H]([C@H]1C(O)=O)C(=O)C2(Cl)Cl	LCE	(1s,3s,4s,5s)-7,7-dichloro-3-methoxy-2-thiabicyclo[3.2.0]heptan-6-one-4-carboxylic acid
CC1(C)Cn2c(CC(O)=O)c(c3ccc(Cl)cc3)c(c4ccccc4)c2C1	LCF	[6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-dihydro-1h-pyrrolizin-5-yl]acetic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@]4(CO[C@@H]3[C@@H]4O)CO[P](O)(O)=O	LCG	[(1r,3r,4r,7s)-7-hydroxy-3-(guanin-9-yl)-2,5-dioxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
CC1=CN([C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O)CO[P](O)(O)=O)C(=O)N=C1N	LCH	[(1r,3r,4r,7s)-7-hydroxy-3-(5-methylcytosin-1-yl)-2,5-dioxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
Cn1ncc(c1CC2CC2)c3nc(N[C@H]4CC[C@H]([NH3+])CC4)ncc3F	LCI	[4-[[4-[5-(cyclopropylmethyl)-1-methyl-pyrazol-4-yl]-5-fluoranyl-pyrimidin-2-yl]amino]cyclohexyl]azanium
OCCONC(=O)c1ccc2cncn2c1Nc3ccc(I)cc3F	LCJ	5-[(2-fluoro-4-iodophenyl)amino]-n-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-6-carboxamide
CC(CC(O)=O)=NCCCC[C@H](N)C(O)=O	LCK	(z)-n~6~-(2-carboxy-1-methylethylidene)-l-lysine
OC[C@H](NC(=O)C(Cl)Cl)[C@@H](O)c1ccc(cc1)[N+]([O-])=O	LCL	2,2-dichloro-n-[(1s,2s)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
Oc1cccc(C(=O)NCCCCNC(=O)c2cccc(O)c2O)c1O	LCM	n,n'-butane-1,4-diylbis(2,3-dihydroxybenzamide)
OC[C@H]1OC=C(O)[C@@H](O)[C@@H]1O	LCN	1,5-anhydro-d-arabino-hex-1-enitol
[O-][Cl](=O)=O	LCO	chlorate ion
[O-][Cl](=O)(=O)=O	LCP	perchlorate ion
N#Cc1nc(Nc2ccccc2)nc3[nH]cnc13	LCQ	2-phenylazanyl-9~{h}-purine-6-carbonitrile
OC(=O)COCCN1CCN(CC1)[C@H](c2ccccc2)c3ccc(Cl)cc3	LCR	(2-{4-[(r)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid
Cc1ncc(CO[P](O)(O)=O)c(CN=C2CONC2=O)c1O	LCS	[5-hydroxy-6-methyl-4-({[(4e)-3-oxo-1,2-oxazolidin-4-ylidene]amino}methyl)pyridin-3-yl]methyl dihydrogen phosphate
CC(=O)Nc1sc(nn1)c2ccc(cc2)[N+]([O-])=O	LCT	n-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
Cc1ccncc1NC(=O)CC2C[C@@H]3C[C@@H]3C2	LCU	2-[(1r,3s,5s)-bicyclo[3.1.0]hexan-3-yl]-n-(4-methylpyridin-3-yl)acetamide
C[C@@H](C(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[S](O)(=O)=O	LCV	(2~{s})-1-[2-[3-[[(2~{r})-4-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethoxy]-1-oxidanylidene-propane-2-sulfonic acid
NC(=O)Cc1ccc(Nc2nc3[nH]cnc3c(C=C)n2)cc1	LCW	2-[4-[(6-ethenyl-9~{h}-purin-2-yl)amino]phenyl]ethanamide
N[C@H](CO)CCCCNC(O)=O	LCX	carboxylated lysine
CN1C(=O)CCC1=O	LCY	1-methylpyrrolidine-2,5-dione
CC(C)C[C@H](N)C=O	LCZ	(2s)-2-amino-4-methylpentanal
CO/N=C(C(=O)N[C@H](C=O)[C@@H]1N[C@@H]([C@H](CS)CS1)C(O)=O)/c2csc(N)n2	LD0	(2r,4s,5r)-2-[(1r)-1-{[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-(sulfanylmethyl)-1,3-thiazinane-4-carboxylic acid
O=C1COc2ccc(cc2N1)C3=Nn4cnnc4S[C@H]3c5ccccc5	LD1	6-[(7s)-7-phenyl-7h-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2h-1,4-benzoxazin-3(4h)-one
Sc1nncn1/N=C(Cc2ccccc2)/c3ccc4OCC(=O)Nc4c3	LD2	6-[(1e)-2-phenyl-n-(3-sulfanyl-4h-1,2,4-triazol-4-yl)ethanimidoyl]-2h-1,4-benzoxazin-3(4h)-one
N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]5%11%12[B]8%13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%19[B]%11%13([B]47%12%18)[C]%14%16%17%19	LD3	meta-carboran-propylsulfonamid
C1CCCC(CC1)Nc2ncccn2	LD4	n-cycloheptylpyrimidin-2-amine
N[S](=O)(=O)c1ccc(Nc2nc(C=C)c3[nH]cnc3n2)cc1	LD5	4-[(6-ethenyl-7~{h}-purin-2-yl)amino]benzenesulfonamide
CN(C1=C(N)N(Cc2cccc(F)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3	LD6	n-(6-amino-1-(3-fluorobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-n-methylbenzenesulfonamide
CCc1noc(n1)C(=O)NCc2ccc(F)cc2	LD7	3-ethyl-n-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
COc1ccnc(OC)n1	LD8	2,4-dimethoxypyrimidine
OC(=O)Cc1coc2cc(Nc3ccccc3)ccc12	LD9	[6-(phenylamino)-1-benzofuran-3-yl]acetic acid
CCCCCCCCCCCC[N+](C)(C)[O-]	LDA	lauryl dimethylamine-n-oxide
O=C1NC=CC(=S)N1	LDB	4-thiouracil
NC1=NC(=O)N(C=C1)[C@@H]2C[C@@H](O)[C@H](CO)O2	LDC	4-amino-1-(2-deoxy-beta-l-erythro-pentofuranosyl)pyrimidin-2(1h)-one
COc1ccc(cc1)C(=O)N2CCCCCC2	LDD	(azepan-1-yl)(4-methoxyphenyl)methanone
CC(C)C[C@H](N)[P](O)(=O)C[C@H](CCC(O)=O)C(O)=O	LDE	(2r)-2-{[(s)-[(1r)-1-amino-3-methylbutyl](hydroxy)phosphoryl]methyl}pentanedioic acid
COc1cc2C(=O)c3ccccc3C(=O)c2c(OC)c1CNC4=Nc5n(cnc5C(=O)N4)[C@H]6C[C@H](O)[C@@H](CO[P](O)(O)=O)O6	LDG	2'-deoxy-n-[(1,3-dimethoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]guanosine 5'-(dihydrogen phosphate)
CCNCCCC[C@H](N)C(O)=O	LDH	n~6~-ethyl-l-lysine
ONC(=O)C1CCN(CCNCc2ccccc2)CC1	LDI	1-[2-(benzylamino)ethyl]-n-hydroxypiperidine-4-carboxamide
CC(C)C(=O)N=C1NN=C(S1)[C@@H]2CCCO2	LDJ	2-methyl-n-{5-[(2s)-oxolan-2-yl]-1,3,4-thiadiazol-2(3h)-ylidene}propanamide
OC(=O)CC[C@H](N[S](=O)(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O	LDK	(2~{s})-2-[[(2~{s})-1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]sulfamoylamino]pentanedioic acid
NNC(=O)c1ccc(Cn2cc(nn2)c3ccc(cc3)N=C4NCCN4)cc1	LDL	4-[[4-[4-(imidazolidin-2-ylideneamino)phenyl]-1,2,3-triazol-1-yl]methyl]benzohydrazide
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-]	LDM	3-laurylamido-n,n'-dimethylpropylaminoxyde
C1CN(CCN1)c2ccc(cc2)c3cnc4n(c3)ncc4c5ccnc6ccccc56	LDN	4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
N[C@@H](CCCCO)C(O)=O	LDO	6-hydroxy-l-norleucine
NCCc1ccc(O)c(O)c1	LDP	l-dopamine
C[C@@H]1C[C@@H]2[C@H]3CN4C(=O)C=CC=C4[C@@H](CN2C)[C@@H]13	LDQ	hosieine
O=C1Nc2ccccc2c3ccccc13	LDR	phenanthridin-6(5h)-one
CCOc1ccc(NC(=O)c2cnccn2)cc1	LDS	n-(4-ethoxyphenyl)pyrazine-2-carboxamide
OC(=O)COc1cc(F)ccc1C(=S)NCc2ccc(Br)cc2F	LDT	idd594
OC[C@H]1NC[C@@H](O)[C@H]1O	LDU	dideoxy-imino-lyxitol
CC1CCN(CC1)Cc2c[nH]c3ccccc23	LDV	3-[(4-methylpiperidin-1-yl)methyl]-1h-indole
Nc1ccc(Oc2ccc(F)cc2)cn1	LDW	5-(4-fluoranylphenoxy)pyridin-2-amine
Cc1ccncc1NC(=O)CCc2ccccc2F	LDX	3-(2-fluorophenyl)-n-(4-methylpyridin-3-yl)propanamide
O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O	LDY	alpha-d-lyxopyranose
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O	LDZ	n-[(benzyloxy)carbonyl]-l-leucyl-n-[(2s)-4-methyl-1-oxopentan-2-yl]-l-leucinamide
OC(=O)C(Cc1cccc(c1)C(F)(F)F)C(O)=O	LE0	{[3-(trifluoromethyl)phenyl]methyl}propanedioic acid
CC(C)(S)[C@H](N)C(O)=O	LE1	3-sulfanyl-l-valine
S=CNCCc1ccccc1	LE2	n-(2-phenylethyl)thioformamide
C[S@@](=O)CCCCNC=S	LE3	n-{4-[(r)-methylsulfinyl]butyl}thioformamide
OCc1ccnc(NC2CCCCCC2)n1	LE4	[2-(cycloheptylamino)pyrimidin-4-yl]methanol
Clc1ccc(NCC2=CC(=O)n3nc(nc3N2)c4ccccc4)cc1	LE5	(8s)-5-[(4-chloroanilino)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4h)-one
CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1	LE6	(2s,3r,4r,5s,6r)-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CCCc1cc([nH]n1)C(=O)NCc2ccc(F)cc2	LE7	n-[(4-fluorophenyl)methyl]-3-propyl-1h-pyrazole-5-carboxamide
Fc1cccc(F)c1Cc2oc(Nc3ccc(C#N)c(Cl)c3)nc2	LE8	2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile
Nc1n[nH]c(c1Br)C(F)(F)F	LE9	4-bromanyl-5-(trifluoromethyl)-1h-pyrazol-3-amine
CCCCC(O)=O	LEA	pentanoic acid
CNCc1ccc2n(CC(F)(F)F)c3cc(Br)ccc3c2c1	LEB	1-[7-bromanyl-9-[2,2,2-tris(fluoranyl)ethyl]carbazol-3-yl]-~{n}-methyl-methanamine
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2ccc(cc2)[N+]([O-])=O	LEC	4-nitrophenyl 2-acetamido-2-deoxy-beta-d-glucopyranoside
C[C@H](C[C@H](N)C(O)=O)C=O	LED	(4r)-5-oxo-l-leucine
CCCCCCSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	LEE	l-gamma-glutamyl-s-hexyl-l-cysteinylglycine
C[C@H](CF)C[C@H](N)C(O)=O	LEF	(4s)-5-fluoro-l-leucine
CCCCCCc1ccc(cc1)C(=O)C=C	LEG	1-(4-hexylphenyl)prop-2-en-1-one
CC(C)C[C@H](NC(=O)CCCCCCCCCCCn1ccnc1)C(O)=O	LEH	n-[12-(1h-imidazol-1-yl)dodecanoyl]-l-leucine
CC(C)(S)[C@@H](N)C(O)=O	LEI	3-sulfanyl-d-valine
FC(F)n1ccc(n1)C(=O)NCc2ccc(F)cc2	LEJ	1-(difluoromethyl)-n-[(4-fluorophenyl)methyl]-1h-pyrazole-3-carboxamide
CCn1c2ccc(CNC)cc2c3ccc(cc13)c4cscn4	LEK	1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{n}-methyl-methanamine
OC(=O)c1ccnc(c1)c2cn[nH]n2	LEL	2-(2h-1,2,3-triazol-4-yl)pyridine-4-carboxylic acid
CC(C)C[C@H](N)C(C)=O	LEM	(3s)-3-amino-5-methylhexan-2-one
CC(C)CCN	LEN	3-methylbutan-1-amine
CC(=C)[C@@H]1CC[C@]2(C)O[C@@H]2C1	LEO	d-limonene 1,2-epoxide
CC(C)C[C@H](N[P](O)(O)=O)C(N)=O	LEP	n~2~-phosphono-l-leucinamide
CN1C=C(C=CC1=O)C(=O)N2CCc3sccc3C2	LEQ	5-(6,7-dihydro-4~{h}-thieno[3,2-c]pyridin-5-ylcarbonyl)-1-methyl-pyridin-2-one
OC[C@H](O)C(=O)CO	LER	l-erythrulose
C1CC[C@@H](CNC1)Nc2ncccn2	LES	(3s)-n-(pyrimidin-2-yl)azepan-3-amine
N[C@@H](CCCCN=C(CCC(O)=O)COCC(=O)CCC(O)=O)C(O)=O	LET	(z)-n^6-{3-carboxy-1-[(4-carboxy-2-oxobutoxy)methyl]propylidene}-l-lysine
CC(C)C[C@H](N)C(O)=O	LEU	leucine
CC(C)C[C@H]([NH-])C([O-])=O	LEU_LEO2	l-leucine c-terminal deprotonated fragment
CC(C)C[C@H]([NH-])C(O)=O	LEU_LEO2H	l-leucine c-terminal protonated fragment
CC(C)C[C@H](N)C(O)=O	LEU_LFOH	l-leucine free neutral
CC(C)C[C@H]([NH3+])C([O-])=O	LEU_LFZW	l-leucine free zwitterion
CC(C)C[C@H]([NH-])[C-]=O	LEU_LL	l-leucine-linking embedded fragment
CC(C)C[C@H]([NH3+])[C-]=O	LEU_LSN3	l-leucine n-terminal protonated fragment
COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O	LEV	4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxamide
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2cc(nn2)c3cccc4ccccc34	LEW	1-beta-d-glucopyranosyl-4-naphthalen-1-yl-1h-1,2,3-triazole
CC(C)C[C@H](N)C(=O)CO	LEX	(3s)-3-amino-1-hydroxy-5-methylhexan-2-one
CC(C)c1[nH]c(cn1)C(=O)NCc2ccc(F)cc2	LEY	n-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1h-imidazole-5-carboxamide
Clc1cccc(CNC2CCN(CC2)Cc3c[nH]c4ccccc34)c1	LEZ	~{n}-[(3-chlorophenyl)methyl]-1-(1~{h}-indol-3-ylmethyl)piperidin-4-amine
Cc1nc2ccccc2c(c3ccc4OCCCc4c3)c1[C@H](OC(C)(C)C)C(O)=O	LF0	(2s)-tert-butoxy[4-(3,4-dihydro-2h-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid
COc1ccccc1C(=O)Nc2cc3N(C)C(=O)N(C)c3cc2N4CCNC[C@H]4C	LF1	n-[1,3-dimethyl-6-[(2r)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-2-methoxy-benzamide
Cc1nc2ccc(Br)cc2c(c3ccc(Cl)cc3)c1[C@H](OC(C)(C)C)C(O)=O	LF2	(2s)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](tert-butoxy)ethanoic acid
Cc1ccncc1NC(=O)CN2C(=O)COc3ccc(Cl)cc23	LF3	2-(6-chloro-3-oxo-2,3-dihydro-4h-1,4-benzoxazin-4-yl)-n-(4-methylpyridin-3-yl)acetamide
CC(C)c1cc([nH]n1)C(=O)NCc2ccc(F)cc2	LF4	n-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1h-pyrazole-5-carboxamide
CC(C)Oc1ccc(Cl)c2cc(sc12)C(N)=N	LF5	4-chloranyl-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide
CC1=NC(SN1)=N[C@@H]2CCC[C@H]2CO	LF6	{(1r,2r)-2-[(z)-(3-methyl-1,2,4-thiadiazol-5(2h)-ylidene)amino]cyclopentyl}methanol
OC12C[C@H]3C[C@@H](C1)CC(C3)(C2)NCC(=O)N4CCC[C@H]4C=N	LF7	2-{[(1r,3s,5r,7s)-3-hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]amino}-1-{(2s)-2-[(e)-iminomethyl]pyrrolidin-1-yl}ethan-1-o ne
Cc1ccc(cc1C)c2nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c2C)c3ccc(Cl)cc3	LF8	(2s)-tert-butoxy[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethylpyridin-3-yl]ethanoic acid
Cc1nc(c(C)c(c2ccccc2)c1[C@H](OC(C)(C)C)C(O)=O)c3[nH]c4ccc(Cl)cc4n3	LF9	(2s)-tert-butoxy[6-(5-chloro-1h-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid
CCCCCCCCCCCCCCCCCCCC	LFA	eicosane
COc1cccc2cc(sc12)C(N)=N	LFB	7-methoxy-1-benzothiophene-2-carboximidamide
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O	LFC	6-deoxy-l-galactonic acid
Clc1ccc([C@H](Cn2ccnc2)OC(=O)Nc3ccc(cc3)N4CCN(CC4)c5ccc(Cl)c(Cl)c5)c(Cl)c1	LFD	(1r)-1-(2,4-dichlorophenyl)-2-(1h-imidazol-1-yl)ethyl {4-[4-(3,4-dichlorophenyl)piperazin-1-yl]phenyl}carbamate
Cc1sc2n3c(C)nnc3[C@H](CC(=O)N[C@H]4COCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6OCCOCCOC4)c7scnc7C)C(C)(C)C)N[C@@H](c8ccc(Cl)cc8)c2c1C	LFE	~{n}-[(5~{s},7~{r},11~{s},23~{s})-11-~{tert}-butyl-34-(4-methyl-1,3-thiazol-5-yl)-7-oxidanyl-4,10,13-tris(oxidanylidene)-15,18,21,25,28,31-hexaoxa-3,9,12-triazatricyclo[30.4.0.0^{5,9}]hexatriaconta-1(32),33,35-trien-23-yl]-2-[(7~{s},9~{s})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide
CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[P](O)(=O)C[C@@H](Cc2ccccc2)C(O)=O	LFF	(2s)-3-[(r)-{(1r)-1-[(n-acetyl-l-leucyl)amino]-2-phenylethyl}(hydroxy)phosphoryl]-2-benzylpropanoic acid
C1CCCC(CC1)Nc2oc(nn2)C3CC3	LFG	n-cycloheptyl-5-cyclopropyl-1,3,4-oxadiazol-2-amine
S.O=C1[Fe](C#N)(C#[O+])[S-]2CNCS[Fe]12(C#N)C#[O+]	LFH	dicarbonyl[bis(cyanide-kappac)]-mu-(iminodimethanethiolatato-1kappas:2kappas)-mu-(oxomethylidene)diiron(2+) sulphide
BrCCC(=O)N1CN(CN(C1)C(=O)CCBr)C(=O)CCBr	LFI	1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one
CC(=O)N1CCN(CC=C1)C(=O)c2ccc3OCOc3c2	LFJ	1-[4-(2h-1,3-benzodioxole-5-carbonyl)-2,3,4,5-tetrahydro-1h-1,4-diazepin-1-yl]ethan-1-one
OC(=O)c1cccc(OC(=O)c2cccc(O)c2)c1	LFK	3-(3-hydroxyphenyl)carbonyloxybenzoic acid
CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)cc1	LFL	(2s,3r,4r,5s,6r)-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyl-oxane-3,4,5-triol
Fc1ccc(CNC(=O)c2cnn3CCCOc23)cc1	LFM	n-[(4-fluorophenyl)methyl]-6,7-dihydro-5h-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CN1c2cc(C)c(C)cc2N=C3C(=O)NC(=O)N=C13	LFN	lumiflavin
CNC(=O)c1cn(C)c2ccccc12	LFO	n,1-dimethyl-1h-indole-3-carboxamide
Cn1ncc(C(=O)NCc2ccc(F)cc2)c1Cl	LFP	5-chloro-n-[(4-fluorophenyl)methyl]-1-methyl-1h-pyrazole-4-carboxamide
Cc1sc(cc1c2ccccc2)C(N)=N	LFQ	5-methyl-4-phenyl-thiophene-2-carboximidamide
OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O	LFR	beta-l-fructofuranose
CC(C)c1ccc(NC(=O)O[C@H](Cn2ccnc2)c3ccc(F)cc3)cc1	LFS	(1s)-1-(4-fluorophenyl)-2-(1h-imidazol-1-yl)ethyl 4-isopropylphenylcarbamate
CC(C)c1ccc(NC(=O)O[C@H](Cn2ccnc2)c3ccc(Cl)cc3)cc1	LFT	(1s)-1-(4-chlorophenyl)-2-(1h-imidazol-1-yl)ethyl [4-(propan-2-yl)phenyl]carbamate
CC(=O)NCCCN	LFU	~{n}-(3-azanylpropyl)ethanamide
Fc1cc(OCC(F)(F)F)ccc1c2oc(nn2)c3ccc(cc3)C(=O)N[C@@H](Cn4ccnc4)c5ccc(Cl)cc5Cl	LFV	n-[(1r)-1-(2,4-dichlorophenyl)-2-(1h-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide
Cc1ccc2OC(=O)C(=Cc2c1)C(=O)Oc3cccc(I)c3	LFW	(3-iodanylphenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O	LFX	(3s)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7h-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
CCn1cnc(c1)C(=O)NCc2ccc(F)cc2	LFY	1-ethyl-n-[(4-fluorophenyl)methyl]-1h-imidazole-4-carboxamide
OC(=O)Cc1ccc(cc1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F	LFZ	2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethanoic acid
NC1=Nc2n(cnc2C(=O)N1)[C@H]3O[C@@H](CO[P](O)(O)=O)[C@H](O)[C@@H]3O	LG	l-guanosine-5'-monophosphate
COc1ccc(cc1)n2nc(c3CCN(C(=O)c23)c4ccc(cc4)C5(CC5)CN6CCCC6)C(F)(F)F	LG0	1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1h-pyrazolo[3,4-c]pyridin-7(4h)-one
CN1c2ccc(F)cc2c3c4c1cc(C)cc4c5cc(F)ccc5[n+]3C	LG1	3,11-difluoro-6,8,13-trimethyl-8h-quino[4,3,2-kl]acridin-13-ium
Cc1cc2c(cc1C3(CC3)c4ccc(cn4)C(O)=O)C(C)(C)CCC2(C)C	LG2	6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid
Nc1ccnc(N)n1	LG3	pyrimidine-2,4-diamine
Cc1ccc(N)nc1	LG4	5-methylpyridin-2-amine
CN1CC=CC(=C1)N	LG5	1-methyl-1,6-dihydropyridin-3-amine
O[C@@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O	LG6	l-guluronic acid 6-phosphate
O[C@@H]1CCN2[C@@H]1C(=O)N(C2=O)c3ccc(C#N)c4ccccc34	LG7	4-[(7r,7as)-7-hydroxy-1,3-dioxotetrahydro-1h-pyrrolo[1,2-c]imidazol-2(3h)-yl]-1-naphthonitrile
CN(C)C[C@@H]1CC[N+]2=C(C1)\C(c3ccccc23)=C/4C(=O)NC(=O)C/4=C5/C=[N+](C)c6ccccc56	LG8	3-(8-dimethylaminomethyl-6,7,8,9-tetrahydro-pyrido[1,2-a]indol-10-yl)-4-(1-methyl-1h-indol-3-yl)-pyrrole-2,5-dione
OC[C@@H]1[C@@H](O)CN2[C@H](CO)[C@@H](O)[C@H](O)[C@@H]12	LG9	(1r,2r,3r,6r,7r,7ar)-3,7-bis(hydroxymethyl)hexahydro-1h-pyrrolizine-1,2,6-triol
Nc1ncccn1	LGA	pyrimidin-2-amine
Cc1c(Cl)c(ccc1N=C2O[C@H]([C@@H]3[C@@H](O)CCN23)C(F)(F)F)C#N	LGB	2-chloro-4-{[(1r,3z,7s,7as)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1h-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-met hylbenzonitrile
OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O	LGC	d-glucono-1,5-lactone
FC(F)(F)CN(CC(F)(F)F)c1ccc2NC(=O)C=C(c2c1)C(F)(F)F	LGD	6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)quinolin-2(1h)-one
COC(=O)CN1Cc2c(nc(C)c(CN)c2c3ccc(Cl)cc3Cl)C1=O	LGE	methyl [3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5,7-dihydro-6h-pyrrolo[3,4-b]pyridin-6-yl]acetate
COc1nc2[nH]cc(C(=O)C(=O)N3CC[C@@H](O)C3)c2cc1C(=O)N4CCn5c(C4)cnc5c6ccc(F)cc6F	LGF	1-[5-[[3-[2,4-bis(fluoranyl)phenyl]-6,8-dihydro-5~{h}-imidazo[1,5-a]pyrazin-7-yl]carbonyl]-6-methoxy-1~{h}-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3~{r})-3-oxidanylpyrrolidin-1-yl]ethane-1,2-dione
CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)CCC(O)=O	LGG	n-acetyl-l-alpha-glutamyl-l-phenylalanyl-l-glutaminyl-n-[(1s)-4-amino-1-(2-carboxyethyl)-4-oxobutyl]-l-leucinamide
COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O	LGH	[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
C[S](=O)(=O)c1ccccc1c2ccc(NC(=O)c3cc(nn3c4cccc(c4)C5=NNC(=O)N5)C(F)(F)F)c(F)c2	LGJ	n-(3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-1h-pyrazole-5-carboxamide
C[S](=O)(=O)c1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C6=NNC(=O)N6)C3=O	LGK	6-(2'-(methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1h-pyrazolo[3,4-c]pyridin-7(4h)-one
FC(F)(F)c1nn(c2cccc(c2)C3=NNC(=O)N3)c4C(=O)N(CCc14)c5ccc(cc5)c6ccccc6CN7CCCC7	LGL	1-(3-(5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)phenyl)-6-(2'-(pyrrolidin-1-ylmethyl)biphenyl-4-yl)-3-(trifluoromethyl)-5,6-dihydro-1h-pyrazolo[3,4-c]pyridin-7(4h)-one
Cc1nn(c2cccc(c2)C3=NNC(=O)N3)c4C(=O)N(CCc14)c5ccc(cc5)c6ccccc6CN7CCCC7	LGM	3-methyl-1-(3-(5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)phenyl)-6-(2'-(pyrrolidin-1-ylmethyl)biphenyl-4-yl)-5,6-dihydro-1h-pyrazolo[3,4-c]pyridin-7(4h)-one
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC	LGN	n-[(2s,3r,4e)-1-{[alpha-d-galactopyranosyl-(1->3)-beta-d-galactopyranosyl-(1->4)-beta-d-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide
N[S](=O)(=O)c1ccc(NC(=O)Nc2cnn(c3ccc(cc3)[S](N)(=O)=O)c2c4ccccc4)cc1	LGO	4-{5-phenyl-4-[(4-sulfamoylphenyl)carbamamido]-1h-pyrazol-1-yl}benzene-1-sulfonamide
NC1=Nc2n(CO[C@@H](CO)CO[P](O)(O)=O)cnc2C(=O)N1	LGP	n9-1-hydroxy-prop-2-oxymethyl-guanine-3'-monophosphate
Nc1nc(nc2[nH]nc(Nc3ccc(cc3)C(F)(F)F)c12)c4ccccc4	LGQ	6-phenyl-~{n}3-[4-(trifluoromethyl)phenyl]-1~{h}-pyrazolo[3,4-d]pyrimidine-3,4-diamine
CN(C(C)=O)c1ccccc1C(O)=O	LGR	2-[acetyl(methyl)amino]benzoic acid
CCCCCCCCN=C1OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)N12	LGS	(3z,5s,6r,7s,8r,8ar)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O	LGT	l-glucaric acid
O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O	LGU	alpha-l-gulopyranuronic acid
Fc1ccc(cn1)C(=O)NCc2nn3cccc3c(Nc4[nH]nc(c4)C5CC5)n2	LGV	n-({4-[(3-cyclopropyl-1h-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}methyl)-6-fluoropyridine-3-carboxamide
Fc1ccc(cn1)C(=O)N2CCC[C@H]2c3nn4cccc4c(Nc5cc([nH]n5)C6CC6)n3	LGW	n-(5-cyclopropyl-1h-pyrazol-3-yl)-2-{(2s)-1-[(6-fluoropyridin-3-yl)carbonyl]pyrrolidin-2-yl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
Fc1ccc(cn1)C(=O)N2CCC[C@@H]2c3nn4cccc4c(Nc5cc([nH]n5)C6CC6)n3	LGX	n-(5-cyclopropyl-1h-pyrazol-3-yl)-2-{(2r)-1-[(6-fluoropyridin-3-yl)carbonyl]pyrrolidin-2-yl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
N[C@@H](CCCCN=CCCC=O)C(O)=O	LGY	(e)-n~6~-(4-oxobutylidene)-l-lysine
NC(=O)O[C@@H]1Cc2ccccc2[C@@H]1C3=CN[C@](C[C@H](O)[C@H](Cc4ccccc4)NC(=O)O[C@@H]5CCOC5)(Cc6ccccc6)C3=O	LGZ	carbamic acid 1-{5-benzyl-5-[2-hydroxy-4-phenyl-3-(tetrahydro-furan-3-yloxycarbonylamino)-butyl]-4-oxo-4,5-dihydro-1h-pyrrol-3-yl}-indan-2-yl ester
CC(C)C(=O)Nc1sc(cn1)c2cc(nn2c3c(Cl)cccc3Cl)C(F)F	LH0	~{n}-[5-[2-[2,6-bis(chloranyl)phenyl]-5-[bis(fluoranyl)methyl]pyrazol-3-yl]-1,3-thiazol-2-yl]-2-methyl-propanamide
NC(=N)c1ccc(NC[C@@H]2Cc3ccccc3B(O)O2)cc1	LH2	4-[[(3~{s})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide
COC(=O)c1ccc(cc1)c2cccc(c2NNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)c5ccc(cc5)C(=O)OC	LH3	methyl 4-(2-{5-[(3as,4s,6ar)-2-oxo-hexahydro-1h-thieno[3,4-d]imidazolidin-4-yl]pentanehydrazido}-3-[4-(methoxycarbonyl)phenyl]phenyl)benzoate
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NNc3c(cccc3c4ccc(cc4)[S](=O)(=O)N5CCOCC5)c6ccc(cc6)[S](=O)(=O)N7CCOCC7	LH4	5-[(3as,4s,6ar)-2-oxo-hexahydro-1h-thieno[3,4-d]imidazolidin-4-yl]-n'-{2,6-bis[4-(morpholine-4-sulfonyl)phenyl]phenyl}pentanehydrazide
NC(=N)c1ccc(cc1OCc2cccnc2)[C@@H]3Cc4ccccc4B(O)O3	LH5	4-[(3~{s})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
CN[C@@H](Cc1c[nH]c2cccc(/C=C/C(C)=C)c12)C(O)=O	LH6	(2~{s})-2-(methylamino)-3-[4-[(1~{e})-3-methylbuta-1,3-dienyl]-1~{h}-indol-3-yl]propanoic acid
Cc1n(ncc1C(=O)NCc2ccc(F)cc2)[C@H]3CC[S](=O)(=O)C3	LH7	1-[(3s)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-n-[(4-fluorophenyl)methyl]-5-methyl-1h-pyrazole-4-carboxamide
NC(=N)c1ccc(cc1)[C@@H]2Cc3ccccc3B(O)O2	LH8	4-[(3~{s})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide
CCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO	LH9	[(2~{s})-2,3-bis(oxidanyl)propyl] heptadec-9-enoate
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3OCCNCCc5ccccc5)[C@H]1O	LHA	doubly functionalized paromomycin pm-ii-162
COCN1C=C(CNC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N	LHB	5-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]methyl]-4-azanyl-1-(methoxymethyl)pyrimidin-2-one
N[C@@H](CCN1C=CC(=NC1=O)N)C(O)=O	LHC	(2s)-2-amino-4-(4-amino-2-oxopyrimidin-1(2h)-yl)butanoic acid
COCN1C=C(C[NH2+]CC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N	LHD	2-[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]azanium
CCC[C@H](NC[C@@H](O)[C@@H](N)CC(C)C)C(O)=O	LHE	n-[(2r,3s)-3-amino-2-hydroxy-5-methylhexyl]-l-norvaline
NC1=NC(=O)N(CCOc2ccc(Br)cc2)C=C1CNCC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45	LHF	5-[[2-[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethylamino]methyl]-4-azanyl-1-[2-(4-bromanylphenoxy)ethyl]pyrimidin-2-one
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC	LHG	1,2-dipalmitoyl-phosphatidyl-glycerole
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)NC(C)=O	LHH	[(2~{r},3~{r},4~{r},5~{r})-5-(4-acetamido-2-oxidanylidene-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[P](O)(=O)O[P](O)(=O)OC\C=C(C)/CC/C=C(C)/CC/C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC\C=C(C)/CCC=C(C)C)C(=O)NCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34	LHI	[(2r,3r,4r,5s,6r)-4-[(2r)-1-[[(2s)-1-[2-[2-[2-[5-[(3as,4s,6ar)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]oxy-3-acetamido-5-[(2s,3r,4r,5r,6r)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl] [oxidanyl(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy)phosphoryl] hydrogen phosphate
CN1C(=O)C(=Cc2cnn(c3ccc(F)cc3F)c12)c4cc(ccc4C)C(=O)NC5CC5	LHJ	n-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1h-pyrazolo[3,4-b]pyridin-5-yl]-4-methylbenzamide
OC(=O)CC[C@H](N[S](=O)(=O)N[C@@H](CC(O)=O)C(O)=O)C(O)=O	LHK	(2~{s})-2-[[(2~{s})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]sulfamoylamino]pentanedioic acid
CCN(CC)CCOc1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1	LHL	3-(2,6-dichlorophenyl)-7-({4-[2-(diethylamino)ethoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1h)-one
Fc1ccc(CNC(=O)c2cnn3CCCCc23)cc1	LHM	n-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
Cc1ccc2C(=S)N(C=Cc2c1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	LHO	2-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-6-methylisoquinoline-1(2h)-thione
CCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(O)=O)[C@@]4(C)CC[C@H]23)C1	LHP	(3beta,5beta,9beta)-3-(propanoyloxy)cholan-24-oic acid
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC4=CCC=CCO4	LHQ	~{s}-[2-[3-[[(2~{r})-4-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-(2,5-dihydrooxepin-7-yl)ethanethioate
CC(=O)Nc1ccc2cn[nH]c2c1	LHR	n-(1h-indazol-6-yl)acetamide
COCc1onc(n1)C(=O)NCc2ccc(F)cc2	LHS	n-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole-3-carboxamide
C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O)C(O)=O	LHT	hydrolysed ertapenem
O[C@@H]1[C@H](O)[C@H](O[C@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O	LHU	l-uridine-5'-monophosphate
CC(C)[C@H](O)C(O)=O	LHV	(2s)-2-hydroxy-3-methylbutanoic acid
O[Mo]123[O+]4[Mo]56(O)(O)O[Mo]47(O)(O)O[Mo]89(O)(O)O[Mo]%10(O)(O)(O[Mo]%11%12(O)(O)O[Mo](O)(O)(O5)(O[Mo]%13%14(O)(O6)O[Mo]%15(O)(O7)(O8)O[Mo](O)(O%11)(O%10)(O%13)[O++]1%14%15)[O+]2%12)[O+]39	LHW	mo(10)-o(35) cluster
COc1cc(ccc1O)[C@H](O)[C@@H](CO)c2ccc(O)c(OC)c2	LHX	(1r,2r)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol
ONC(=O)N[C@@H](Cc1ccccc1)C(O)=O	LHY	l-[(n-hydroxyamino)carbonyl]phenylalanine
COC[C@H]1Cn2cc(nc2C(=O)N1Cc3ccc(F)c(F)c3)c4nc(Nc5ccnn5C)ncc4C	LHZ	(6~{r})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
[Li+]	LI	lithium ion
COC1(CCN(CC1)c2ccc(cc2)C(=O)N[S](=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c(c3)[N+]([O-])=O)Cc5ccccc5	LI0	4-(4-benzyl-4-methoxypiperidin-1-yl)-n-[(4-{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitrophenyl)sulfonyl]benzamide
CC(C)CCCCCCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C	LI1	1-[2,6,10.14-tetramethyl-hexadecan-16-yl]-2-[2,10,14-trimethylhexadecan-16-yl]glycerol
Fc1cc(cc(c1)C(=O)Nc2ccc3[nH]cc(CCc4ccncc4)c3c2)N5CCOCC5	LI2	3-fluoro-5-morpholin-4-yl-n-[3-(2-pyridin-4-ylethyl)-1h-indol-5-yl]benzamide
Fc1cc(cc(c1)C(=O)Nc2ccc3[nH]ccc3c2)N4CCOCC4	LI3	3-fluoro-n-1h-indol-5-yl-5-morpholin-4-ylbenzamide
Nc1ncccc1OCc2cccc3ccccc23	LI4	3-(1-naphthylmethoxy)pyridin-2-amine
CCC(=O)C(=O)C[C@@H](O)CO[P@@H](O)=O	LI5	2-hydroxy-4,5-dioxoheptyl hydrogen phosphonate
CN1C(=O)C(=C(O)c2ccccc12)O	LI6	3,4-dihydroxy-1-methylquinolin-2(1h)-one
Oc1ccc(cc1)N=C2C(=O)Nc3ccccc23	LI7	(3e)-3-[(4-hydroxyphenyl)imino]-1h-indol-2(3h)-one
CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br	LI8	n-(3-{[5-bromo-2-({3-[(pyrrolidin-1-ylcarbonyl)amino]phenyl}amino)pyrimidin-4-yl]amino}propyl)-2,2-dimethylmalonamide
C[C@H](Nc1nccc(n1)C2=C(C(=O)N(C3CCNCC3)N2C)c4ccc(F)cc4)c5ccccc5	LI9	4-(4-fluorophenyl)-1-methyl-5-(2-{[(1s)-1-phenylethyl]amino}pyrimidin-4-yl)-2-piperidin-4-yl-1,2-dihydro-3h-pyrazol-3-one
COc1ccc(F)c(F)c1C(=O)c2cnc(NC3CCN(CC3)[S](C)(=O)=O)nc2N	LIA	(4-amino-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrimidin-5-yl)(2,3-difluoro-6-methoxyphenyl)methanone
COc1ccc(cc1)N(C(=O)Nc2ccccc2Cl)c3ccnc(N[C@@H](C)C(C)(C)O)n3	LIB	3-(2-chlorophenyl)-1-(2-{[(1s)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea
COc1ccc(cc1)N(C(=O)NCc2ccccc2Cl)c3ccnc(N[C@@H](C)C(C)(C)O)n3	LIC	3-(2-chlorobenzyl)-1-(2-{[(1s)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea
CCn1c(Nc2ccccc2Cl)nc3cnc(Nc4c(F)cccc4F)nc13	LID	8-(2-chlorophenylamino)-2-(2,6-difluorophenylamino)-9-ethyl-9h-purine-1,7-diium
CC(C)n1c(Nc2ccccc2F)nc3cnc(Oc4c(F)cccc4F)nc13	LIE	2-(2,6-difluorophenoxy)-n-(2-fluorophenyl)-9-isopropyl-9h-purin-8-amine
COc1ccc(cc1)c2oc3ncnc(N)c3c2c4ccc(NC(=O)Nc5cc(ccc5F)C(F)(F)F)cc4	LIF	n-{4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl}-n'-[2-fluoro-5-(trifluoromethyl)phenyl]urea
C1c2ccccc2c3n[nH]c(c13)c4ccncc4	LIG	3-pyridin-4-yl-2,4-dihydro-indeno[1,2-.c.]pyrazole
Cc1c(CNc2cccc3ncccc23)cnc4nc(N)nc(N)c14	LIH	6-([5-quinolylamino]methyl)-2,4-diamino-5-methylpyrido[2,3-d]pyrimidine
COc1ccc(OC)c(\C=C/c2cnc3nc(N)nc(N)c3c2C)c1	LII	(z)-6-(2-[2,5-dimethoxyphenyl]ethen-1-yl)-2,4-diamino-5-methylpyrido[2,3-d]pyrimidine
CCCC(CCC)[S](=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3	LIJ	benzyl [(1s)-2-({(1s,2r)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}amino)-2-oxo-1-{[(1-propylbutyl)sulfonyl]methyl}ethyl]carbamate
CCCCC(=C)CCC(=C)CC(O)=O	LIK	3,6-bis(methylene)decanoic acid
CCCCCCCCCCCC[C@@H](CC(O)=O)OC(=O)CCCCCCCCCCCC	LIL	2-tridecanoyloxy-pentadecanoic acid
CCCCCCCCCCCCC(=O)CC(O)=O	LIM	3-oxo-pentadecanoic acid
CC(=O)CC(O)=O	LIN	3-oxo-butyric acid
CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC	LIO	[1-pentadecanoyl-2-decanoyl-glycerol-3-yl]phosphonyl choline
O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[P]([O-])([O-])=O)[C@@H](O)[C@H]1O	LIP	l-myo-inositol-1-phosphate
CCCCC[S](=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cccc(CC)c3	LIQ	n-{(1s)-2-({(1s,2r)-1-(3,5-difluorobenzyl)-3-[(3-ethylbenzyl)amino]-2-hydroxypropyl}amino)-2-oxo-1-[(pentylsulfonyl)methyl]ethyl}nicotinamide
CN1C(=O)c2[nH]c(N3CCC[C@H](N)C3)[n+](Cc4ccccc4C#N)c2C1=O	LIR	2-[(3s)-3-aminopiperidin-1-yl]-1-(2-cyanobenzyl)-5-methyl-4,6-dioxo-3,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-1-ium
N[C@@H](C[C@H]1CO1)C(O)=O	LIS	(2s,4s)-2-amino-4,5-epoxipentanoic acid
OC(=O)CSc1oc(nn1)c2oc(cc2)[N+]([O-])=O	LIT	{[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid
CC1(C)CCN(CC1)c2ccc(cc2)C(=O)N[S](=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c(c3)[N+]([O-])=O	LIU	n-[(4-{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)C[C@H]4N)[C@H](N)[C@@H](O)[C@@H]1O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O	LIV	(2r,3s,4s,5s,6r)-2-((2s,3s,4r,5r,6r)-5-amino-2-(aminomethyl)-6-((2r,3s,4r,5s)-5-((1r,2r,3s,5r,6s)-3,5-diamino-2-((2s,3r ,5s,6r)-3-amino-5-hydroxy-6-(hydroxymethyl)-tetrahydro-2h-pyran-2-yloxy)-6-hydroxycyclohexyloxy)-4-hydroxy-2-(hydroxymet hyl)-tetrahydrofuran-3-yloxy)-4-hydroxy-tetrahydro-2h-pyran-3-yloxy)-6-(hydroxymethyl)-tetrahydro-2h-pyran-3,4,5-triol
CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccccc6	LIW	4-[4-(biphenyl-2-ylmethyl)piperazin-1-yl]-n-[(4-{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitrophenyl)sulfonyl]benzamide
CCc1nc(N)nc(NCCN[S](=O)(=O)c2ccc3ccccc3c2)c1c4ccc5OC(C)(C)C(=O)N(CCCOC)c5c4	LIX	n-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2h-1,4-benzoxazin-6-yl]pyrimidin-4-yl}amino)ethyl]naphthalene-2-sulfonamide
CCc1nc(N)nc(N)c1c2ccc3CC[C@H](N(CCCOC)c3c2)c4ccccc4	LIY	6-ethyl-5-[(2s)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine
OCC(CO)(CO)NC(=S)Nc1ccc(C[C@H](CN(CC(O)=O)[C@H]2CCCC[C@@H]2N(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1	LIZ	n-{(1s,2s)-2-[bis(carboxymethyl)amino]cyclohexyl}-n-{(2r)-2-[bis(carboxymethyl)amino]-3-[4-({[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]carbamothioyl}amino)phenyl]propyl}glycine
Cc1ccncc1NC(=O)C2[C@@H]3CCCC[C@H]23	LJ0	(1r,6s,7r)-n-(4-methylpyridin-3-yl)bicyclo[4.1.0]heptane-7-carboxamide
Cc1cc(\C=C\c2ccccc2)cc(C)c1O	LJ1	2,6-dimethyl-4-[(e)-2-phenylethenyl]phenol
Oc1c(Br)cc(\C=C\c2ccccc2)cc1Br	LJ2	2,6-dibromo-4-[(e)-2-phenylethenyl]phenol
Oc1c(Br)cc(cc1Br)c2ccccc2	LJ3	3,5-dibromobiphenyl-4-ol
Oc1c(Br)cc(Oc2ccccc2)cc1Br	LJ4	2,6-dibromo-4-phenoxyphenol
Oc1c(Br)cc(NC(=O)c2ccccc2)cc1Br	LJ5	n-(3,5-dibromo-4-hydroxyphenyl)benzamide
C[C@H](Cc1c(C)onc1C)C(=O)N(C)C	LJ6	(2r)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-n,n,2-trimethylpropanamide
CC(C)n1ccc(n1)C(=O)NCc2ccc(F)cc2	LJ7	n-[(4-fluorophenyl)methyl]-1-(propan-2-yl)-1h-pyrazole-3-carboxamide
C[C@@H](CCc1ccccc1)CC[P](O)(=O)C[C@@H](CCC(N)=O)C(O)=O	LJ8	(2~{s})-5-azanyl-2-[[[(3~{s})-3-methyl-5-phenyl-pentyl]-oxidanyl-phosphoryl]methyl]-5-oxidanylidene-pentanoic acid
CCc1nn(c2ccccc2)c3cc(ccc13)N4C[C@@H]5CNC[C@@H]5C4	LJ9	3-ethyl-6-[(3ar,6as)-hexahydropyrrolo[3,4-c]pyrrol-2(1h)-yl]-1-phenyl-1h-indazole
CC(=O)Nc1cccc(NC(N)=O)c1	LJA	n-[3-(carbamoylamino)phenyl]acetamide
O[Mo]12[O+]3[Mo]4(O)(O)O[Mo]56(O)(O)O[Mo]78(O)(O)O[Mo]9%10(O)(O)O[Mo]%11(O)(O)(O[Mo]3(O)(O)(O)[O+]%11[Mo](O)([O+]45)([O+]79)[O++]168)[O+]2%10	LJB	mo(8)-o(26) cluster
COc1cc(ccc1O)[C@@H](O)[C@H](CO)c2ccc(O)c(OC)c2	LJC	(1s,2s)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol
Cn1cc(cn1)C(=O)NCc2ccc(Cl)cc2	LJD	n-[(4-chlorophenyl)methyl]-1-methyl-1h-pyrazole-4-carboxamide
Cc1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1Oc3ncccc3c4ccncn4	LJE	n-{3-methyl-4-[(3-pyrimidin-4-ylpyridin-2-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide
Fc1cnc(N=C)nc1c2cccnc2Oc3ccc(NC(=O)c4ccccc4Nc5ccccc5)cc3	LJF	n-[4-({3-[5-fluoro-2-(methylideneamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-2-(phenylamino)benzamide
CC(C)CN(CCNCCN(CC(C)C)[S](=O)(=O)c1ccc(N)cc1)[S](=O)(=O)c2ccc(N)cc2	LJG	n,n'-(iminodiethane-2,1-diyl)bis[4-amino-n-(2-methylpropyl)benzenesulfonamide]
Nc1ccc(cc1)[S](=O)(=O)N(CCNCCN(Cc2ccccc2)[S](=O)(=O)c3ccc(N)cc3)Cc4ccccc4	LJH	n,n'-(iminodiethane-2,1-diyl)bis(4-amino-n-benzylbenzenesulfonamide)
Cc1oc(NC2CCCCCC2)nn1	LJJ	n-cycloheptyl-5-methyl-1,3,4-oxadiazol-2-amine
CCC(C)(C)NC(=O)c1[nH]nc(C)c1	LJK	3-methyl-n-(2-methylbutan-2-yl)-1h-pyrazole-5-carboxamide
COc1cc(ccc1O)[C@H](O)[C@H](CO)c2ccc(O)c(OC)c2	LJL	(1r,2s)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol
CCc1sc(nc1)C(=O)NCc2ccc(F)cc2	LJM	5-ethyl-n-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxamide
CC(=O)NCc1cn(nn1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	LJN	[(2~{r},3~{s},4~{r},5~{r})-5-[4-(acetamidomethyl)-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Cc1ccncc1NC(=O)[C@]2(CCOC2)C#N	LJO	(3r)-3-cyano-n-(4-methylpyridin-3-yl)oxolane-3-carboxamide
CC1(C)Cc2c(sc(NC(=O)c3cc[nH]n3)c2C(N)=O)C(C)(C)O1	LJP	n-(3-carbamoyl-5,5,7,7-tetramethyl-4,7-dihydro-5h-thieno[2,3-c]pyran-2-yl)-1h-pyrazole-3-carboxamide
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC	LJQ	[(2~{s})-1-dodecanoyloxy-3-oxidanyl-propan-2-yl] pentadecanoate
CN[S](=O)(=O)CC1CCCCC1	LJR	1-cyclohexyl-n-methylmethanesulfonamide
CC1=C(O)\C(=C/N=C(\C=C/C[P](O)(O)=O)C(O)=O)C(=CN1)CO[P](O)(O)=O	LJS	(2e,3z)-2-{[(z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1h)-ylidene}methyl]imino}-5-phosphonopent-3-enoic acid
COc1cc2Sc3ccc(Cl)cc3N(CCCN4CCN(CCO)CC4)c2cc1OC	LJT	2-[4-[3-(8-chloranyl-2,3-dimethoxy-phenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
COc1cc(ccc1O)[C@@H](O)[C@@H](CO)c2ccc(O)c(OC)c2	LJU	(1s,2r)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol
Cc1nc(NCC2=Cc3cc(Cl)ccc3NC2=O)ccc1C#N	LJV	6-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methylpyridine-3-carbonitrile
CNc1ccc(OC(C)C)c2sc(cc12)C(N)=N	LJW	4-(methylamino)-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide
CCCCC#Cc1nc(N)c2nc(n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1)c4sccc4	LJX	(2r,3r,4r)-2-[(8p)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9h-purin-9-yl]oxolane-3,4-diol
COc1cc(NCC2=Cc3cc(Cl)ccc3NC2=O)ccc1C#N	LJY	4-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile
Clc1ccccc1NC(=O)CCC(=O)N=NC=C2C=CC(C=C2)=CN=NC(=O)CCC(=O)Nc3ccccc3Cl	LJZ	4,4'-{cyclohexa-2,5-diene-1,4-diylidenebis[(e)methylylidene(e)diazene-2,1-diyl]}bis[n-(2-chlorophenyl)-4-oxobutanamide]
COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccc(cc1)c2cccnc2)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C	LK0	methyl n-[(2s)-1-[[(2s,3s,5s)-5-[[(2s)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-3-oxidanyl-6-phenyl-1-(4-pyridin-3-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
CCCCOc1ccc2cc(ccc2c1)[S](=O)(=O)N[C@@H](CCC(O)=O)C(O)=O	LK1	n-[(6-butoxynaphthalen-2-yl)sulfonyl]-l-glutamic acid
CCCCOc1ccc2cc(ccc2c1)[S](=O)(=O)N[C@H](CCC(O)=O)C(O)=O	LK2	n-[(6-butoxynaphthalen-2-yl)sulfonyl]-d-glutamic acid
CCCCCOc1ccc2cc(ccc2c1)[S](=O)(=O)N[C@H](CCC(O)=O)C(O)=O	LK3	n-{[6-(pentyloxy)naphthalen-2-yl]sulfonyl}-d-glutamic acid
OC(=O)CC[C@@H](N[S](=O)(=O)c1ccc2cc(OCc3ccc(cc3)C#N)ccc2c1)C(O)=O	LK4	n-({6-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-d-glutamic acid
CCCCO[C@@H]1CCC[C@H]2[C@H](NC(=C12)C(O)=O)[C@@H](CC)C=O	LK5	(1s,4r,7ar)-4-butoxy-1-[(1r)-1-formylpropyl]-2,4,5,6,7,7a-hexahydro-1h-isoindole-3-carboxylic acid
C[C@]1(CC[S](=O)(=O)C1)NC(=O)C2CC2	LK6	n-[(3r)-3-methyl-1,1-dioxo-1lambda~6~-thiolan-3-yl]cyclopropanecarboxamide
CO[C@H]1CCC[C@@H]2[C@@H](NC(=C12)C(O)=O)C(=C/C)\C=O	LK7	(1r,4s,7as)-1-(1-formylprop-1-en-1-yl)-4-methoxy-2,4,5,6,7,7a-hexahydro-1h-isoindole-3-carboxylic acid
CNC(=O)[C@@H]1CCCN1C(=O)c2ccc(Cl)c(COc3cccc4c(cc(C)nc34)C(F)(F)F)c2Cl	LK8	(2~{s})-1-[2,4-bis(chloranyl)-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]carbonyl-~{n}-methyl-pyrrolidine-2-carboxamide
Nc1nc2ccc3cc(O)ccc3c2nc1Cc4ccccc4	LK9	3-azanyl-2-(phenylmethyl)benzo[f]quinoxalin-8-ol
N[C@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	LKA	5-thio-alpha-d-mannopyranosylamine
O=C(Nc1c[nH]c2ncc(cc12)c3ccc(cc3)C#N)c4cccnc4	LKB	~{n}-[5-(4-cyanophenyl)-1~{h}-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CC1=CN([C@@H]2O[C@@]3(CO)CO[C@@H]2[C@@H]3O)C(=O)N=C1N	LKC	4-amino-1-[(1s,3r,4r,7s)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]hept-3-yl]-5-methylpyrimidin-2(1h)-one
CN[C@H]1CC[C@@H](CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4Cl	LKD	3-chloro-4,7-difluoro-n-{[2-methoxy-5-(pyridin-4-yl)phenyl]methyl}-n-[trans-4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
NCC1=N\C(=C/c2ccc(cc2)N=[N+]=[N-])C(=O)N1CC(O)=O	LKE	2-[(4~{z})-2-(aminomethyl)-4-[(4-azidophenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
CO[C@@H](C)Cn1cc(cn1)c2n3ccnc(N4CCOCC4)c3nc2C	LKF	4-[3-[1-[(2s)-2-methoxypropyl]pyrazol-4-yl]-2-methyl-imidazo[1,2-a]pyrazin-8-yl]morpholine
Oc1ccc(Cc2nnc3ccc(nn23)c4ccccc4)cc1	LKG	4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol
OC(=O)c1ccc(cc1)\C=N\N2C(=S)NN=C2c3ccc(Cl)cc3	LKH	4-[(~{e})-[3-(4-chlorophenyl)-5-sulfanylidene-1~{h}-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
Cc1ccncc1N[S](=O)(=O)c2cccc(Cl)c2	LKI	3-chloro-n-(4-methylpyridin-3-yl)benzene-1-sulfonamide
OC(=O)[C@H](NC(=O)c1cc(cc(n1)C(=O)N2CCC[C@@H]2Cn3cccc3)c4cc(nc(c4)C(=O)N5CCC[C@@H]5CN6CCCC6)C(=O)NCc7cccc(c7)c8ccccc8)C9CCCCC9	LKJ	(2r)-{[(2'-[(biphenyl-3-ylmethyl)carbamoyl]-6'-{[(2r)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-6-{[(2r)-2-(1h-pyrrol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-4,4'-bipyridin-2-yl)carbonyl]amino}(cyclohexyl)ethanoic acid
CCC(CC)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O	LKK	3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid
CN(CCO)c1ncc(Cl)cc1F	LKL	2-[(5-chloro-3-fluoropyridin-2-yl)(methyl)amino]ethan-1-ol
OC(=O)CC[C@@H](N[S](=O)(=O)c1ccc2cc(OCc3ccc(cc3F)C#N)ccc2c1)C(O)=O	LKM	n-({6-[(4-cyano-2-fluorobenzyl)oxy]naphthalen-2-yl}sulfonyl)-d-glutamic acid
COc1ccc2c(CCc3ccncc3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC	LKO	16,17-dimethoxy-21-(2-pyridin-4-ylethyl)-5,7-dioxa-13$l^{4}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
O[C@H]1CC[C@@H](CC1)[C@H](O)C[C@@H]2n3cncc3c4cccc(F)c24	LKP	trans-4-{(1r)-2-[(5s)-6-fluoro-5h-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl}cyclohexan-1-ol
COc1nn(C)cc1Nc2ncc(C)c(n2)c3c[nH]c4c(NC(=O)c5cccnc5C)cccc34	LKQ	~{n}-[3-[2-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-5-methyl-pyrimidin-4-yl]-1~{h}-indol-7-yl]-2-methyl-pyridine-3-carboxamide
Oc1ccc2C(=O)C(=C(Oc2c1)c3cc(O)c(O)c(O)c3)O	LKR	3,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one
OC[C@H]1S[C@H](NC(=N)Cc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	LKS	n-[(1z)-2-phenylethanimidoyl]-5-thio-alpha-d-mannopyranosylamine
Clc1cccc(N2CC[C@@H](C2)[C@H](CC#N)n3cc(cn3)c4ncnc5[nH]ccc45)c1C#N	LKT	2-chloranyl-6-[(3~{s})-3-[(1~{s})-2-cyano-1-[4-(7~{h}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile
Cc1ccc(NC(=O)c2cccc(F)c2)cc1O	LKU	3-fluoro-n-(3-hydroxy-4-methylphenyl)benzamide
CC(C)[C@H](N1Cc2ccccc2C1=O)C(=O)N[C@@H](C)C(O)=O	LKV	(2~{s})-2-[[(2~{s})-3-methyl-2-(3-oxidanylidene-1~{h}-isoindol-2-yl)butanoyl]amino]propanoic acid
CCc1ccc(cc1)c2[nH]nc3nc(cc(C(O)=O)c23)c4ccc(cc4)C(O)=O	LKW	6-(4-carboxyphenyl)-3-(4-ethylphenyl)-2~{h}-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Clc1cccc(CC(=O)NN2C=NNC2=O)c1	LKX	2-(3-chlorophenyl)-n-(5-oxo-1,5-dihydro-4h-1,2,4-triazol-4-yl)acetamide
C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3cc(F)cc(NC(=O)c4cccc(c4)C#N)c3C	LKY	3-cyano-n-(3-{[(3s)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide
CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC=O	LKZ	3,5,7,9,11-pentakis(oxidanylidene)dodecanal
N[S](=O)(=O)c1ccccc1OC(F)F	LL0	2-(difluoromethoxy)benzene-1-sulfonamide
[nH]1nc(c2ccncc2)c3ccccc13	LL1	3-pyridin-4-yl-1h-indazole
Nc1sc(Cc2ccccc2)cn1	LL2	5-benzyl-1,3-thiazol-2-amine
O=C(Cc1ccccc1)N2CCC(CC2)c3onc(n3)c4sccc4	LL3	2-phenyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
CC(C)CCC(=O)N1CCC(CC1)c2onc(n2)c3sccc3	LL4	4-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one
CC(C)[C@H](N)C(=O)N1CC[C@H](CC1)c2onc(n2)c3sccc3	LL5	(2s)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one
C[C@H](NC(=O)[C@H](Cc1ccccc1)N2Cc3ccccc3C2=O)C(O)=O	LL6	(2~{s})-2-[[(2~{s})-2-(3-oxidanylidene-1~{h}-isoindol-2-yl)-3-phenyl-propanoyl]amino]propanoic acid
COc1cc(NC(=O)CCNC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC	LL7	(2~{s})-~{n}-[3-oxidanylidene-3-[(3,4,5-trimethoxyphenyl)amino]propyl]-1-(phenylmethyl)sulfonyl-piperidine-2-carboxamide
COc1ccc2cc(ccc2c1)C(=O)CC(C)=O	LL8	1-(6-methoxynaphthalen-2-yl)butane-1,3-dione
COc1ccc(CNCC[S](O)(=O)=O)cc1Cl	LL9	2-[(3-chloro-4-methoxybenzyl)amino]ethanesulfonic acid
O[C@@H](Cc1ccccc1)C(O)=O	LLA	l-2-hydroxy-3-phenyl-propionic acid
CC1CCN(CCOc2ccc(cc2)C(=O)c3c(sc4cc(O)ccc34)c5ccc(O)cc5)CC1	LLB	[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl]{4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl}methanone
Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCC5)cc4	LLC	[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
O=C(NCCOC(=O)[C@@H]1CCCCN1[S](=O)(=O)Cc2ccccc2)c3cccnc3	LLD	2-(pyridin-3-ylcarbonylamino)ethyl (2~{s})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate
CC(=O)C/C(O)=C/C(O)=C/C(O)=C/C(=O)C[C@H](O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[PH](O)(O)O	LLE	(2~{r})-3,3-dimethyl-2-oxidanyl-~{n}-[3-oxidanylidene-3-[2-[(1~{r},4~{z},6~{z},8~{z})-1,5,7,9-tetrakis(oxidanyl)-3,11-bis(oxidanylidene)dodeca-4,6,8-trienyl]sulfanylethylamino]propyl]-4-[tris(oxidanyl)-$l^{5}-phosphanyl]oxy-butanamide
Cc1ncc(CO[P](O)(O)=O)c(C=NCC(F)F)c1O	LLF	(4-{(e)-[(2,2-difluoroethyl)imino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
NCCOC(=O)Cc1cccc2ccccc12	LLG	2-aminoethyl naphthalen-1-ylacetate
ONC(=O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O	LLH	(2r,3s,4r)-2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentanoic acid
COc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35	LLI	(4~{a}~{s},8~{a}~{r})-2-cycloheptyl-4-[4-methoxy-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
C1COCC[NH2+]Cc2ccc3ccc(C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(C[NH2+]1)cc5c4)cc3c2	LLJ	6,22-dioxa-3,9,19,25-tetraazoniapentacyclo[25.5.3.3~11,17~.0~14,37~.0~30,34~]octatriaconta-1(33),11(38),12,14(37),15,17(36),27,29,31,34-decaene
COc1ccc2cc(ccc2c1)C(=O)/C=C/C	LLK	(2e)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one
CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]2O	LLL	(2r,3r,4r,5r)-2-((1s,2s,3r,4s,6r)-4,6-diamino-3-((2r,3r,6s)-3-amino-6-(aminomethyl)-tetrahydro-2h-pyran-2-yloxy)-2-hydr oxycyclohexyloxy)-5-methyl-4-(methylamino)-tetrahydro-2h-pyran-3,5-diol
C[C@@H]1C[C@@H]2CC=C[C@@H](C\C=C/C(=O)O[C@@H](C[C@@H]3O[C@H]3[C@@H](O)CC(=C)C1)[C@@H](O)/C=C/[C@@H]4CC(=CCO4)C)O2	LLM	laulimalide
OCCOc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35	LLN	(4~{a}~{s},8~{a}~{r})-2-cycloheptyl-4-[4-(2-hydroxyethyloxy)-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
C[C@@H](CC(C)(C)O)NCCCC[C@H](N)C(O)=O	LLO	n~6~-[(1s)-3-hydroxy-1,3-dimethylbutyl]-l-lysine
Cc1ncc(CO[P](O)(O)=O)c(C=NCCCC[C@H](N)C(O)=O)c1O	LLP	(2s)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid
OC[C@H](O)C[S](O)(=O)=O	LLQ	(2~{s})-2,3-bis(oxidanyl)propane-1-sulfonic acid
CCN(CC)c1ccc(CNN[C@H](N)S)cc1Br	LLR	(~{s})-azanyl-[2-[[3-bromanyl-4-(diethylamino)phenyl]methyl]hydrazinyl]methanethiol
Cc1nn(c(O)c1[C@H]2OC(=O)c3ccccc23)c4[nH]c5ccc(Cl)c(Cl)c5n4	LLS	(3~{s})-3-[1-[4,5-bis(chloranyl)-1~{h}-benzimidazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]-3~{h}-2-benzofuran-1-one
CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O	LLT	l-deoxythymidine
C[C@H](Oc1ccccc1F)C(O)=O	LLU	(2s)-2-(2-fluorophenoxy)propanoic acid
C[C@H](NC(=O)[C@H](Cc1ccc(cc1)c2cc(ccc2F)C(C)=O)N3Cc4cc(Br)ccc4C3=O)C(O)=O	LLV	(2s)-2-[[(2s)-2-(6-bromanyl-3-oxidanylidene-1h-isoindol-2-yl)-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]propanoyl]amino]propanoic acid
Nc1ccc(cc1NC(=O)c2ccccc2)c3ccccc3	LLX	n-(4-aminobiphenyl-3-yl)benzamide
N[C@@H](CCCCNC(C(O)=O)C(O)=O)C(O)=O	LLY	nz-(dicarboxymethyl)lysine
COc1ccc2cc(ccc2c1)C(=O)C[C@H](C)NCCCC[C@H](N)C(O)=O	LLZ	n~6~-[(1s)-3-(6-methoxynaphthalen-2-yl)-1-methyl-3-oxopropyl]-l-lysine
CC(=O)NNC(=O)[C@@H]1Cc2ccccc2CN1C(C)=O	LM0	(3s)-n',2-diacetyl-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@@H]3[C@@H](CO)NC(=N\O)/[C@H](O)[C@H]3O	LM2	4'-o-methyl-maltosyl-alpha (1,4)-(z, 3s,4s,5r,6r)-3,4,5-trihydroxy-6-hydroxymethyl-piperidin-2-one
CN(C)c1cc(c2ccncc2)c(nn1)c3cccc4ccccc34	LM3	n,n-dimethyl-6-(naphthalen-1-yl)-5-(pyridin-4-yl)pyridazin-3-amine
CN(C)c1cc(c2ccncc2)c(nn1)c3ccc4ccccc4c3	LM4	n,n-dimethyl-6-(naphthalen-2-yl)-5-(pyridin-4-yl)pyridazin-3-amine
C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)C(=O)NCc2ccccc2	LM5	(3s,4r,5s)-n-benzyl-3,4-dihydroxy-5-methyl-d-prolinamide
CCn1nccc1CNC	LM6	1-(1-ethyl-1h-pyrazol-5-yl)-n-methylmethanamine
Oc1ccc(cc1[N+]([O-])=O)N2C(=O)NC(=O)c3ccccc23	LM7	1-(4-hydroxy-3-nitrophenyl)quinazoline-2,4(1h,3h)-dione
CCCCC\C=C/[C@H](C)/C=C\C\C=C/C\C=C/CCCC(O)=O	LM8	(5z,8z,11z,13s,14z)-13-methylicosa-5,8,11,14-tetraenoic acid
Clc1ccc(Oc2ccccc2c3n[nH]nn3)c(Cl)c1	LM9	(5p)-5-[2-(2,4-dichlorophenoxy)phenyl]-2h-tetrazole
CO[C@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(O)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC)[C@H](OC(C)=O)[C@H](C)O3)[C@@H]2C)[C@H](C)[C@@H](C)O)[C@@H]1C	LMA	lankamycin
CCC(/C=C/[C@H](O)[C@@H](C)CCC(O)=O)=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(/C)=C/C(O)=O	LMB	leptomycin b, bound form
CN1c2ccccc2C(C)(C)/C1=C\C=C\C(/C)=C/C=O	LMC	(2e,4e,6e)-3-methyl-6-(1,3,3-trimethyl-1,3-dihydro-2h-indol-2-ylidene)hexa-2,4-dienal
CCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	LMD	tetradecyl 4-o-alpha-d-glucopyranosyl-beta-d-glucopyranoside
C[C@H](CC(O)=O)[C@H](N)C(O)=O	LME	(2s,3r)-2-azanyl-3-methyl-pentanedioic acid
CNC(=S)NCCCCC(N)C(O)=O	LMF	nz(n-methyl thioformamide) lysine
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC	LMG	1,2-distearoyl-monogalactosyl-diglyceride
C[C@H](CCO[P](O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC\C=C(C)/CC\C=C(C)/CC\C=C(C)\CCC=C(C)C	LMH	glucosyl-dolichol phosphate
CC(C)(C)OC(=O)NCCC(=O)NCc1ccc(cc1)C(=O)NO	LMI	tert-butyl n-[3-[[4-(oxidanylcarbamoyl)phenyl]methylamino]-3-oxidanylidene-propyl]carbamate
CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c1[nH]c6cc(Br)c(Cl)cc56)NC4=O	LMJ	(5as,12as,13as)-9-bromo-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1h,5h,6h-5a,13a-(epiminomethano)indolizino[7 ,6-b]carbazol-14-one
CCCCCCCCCCCCCCCCC[C@H](O)OC[C@H](COCC[C@H](C(O)=O)[N+](C)(C)C)O[C@H](O)CCCCCCCCCCCCCCCCC	LMK	trimethyl-[(2~{r})-1-oxidanyl-1-oxidanylidene-4-[(2~{s})-2-[(1~{s})-1-oxidanyloctadecoxy]-3-[(1~{r})-1-oxidanyloctadecoxy]propoxy]butan-2-yl]azanium
CC(C)CC(C(O)=O)C(O)=O	LML	isobutyl malonic acid
C[C@H](Nc1nc(Nc2cn(C)cn2)c3scc(C)c3n1)c4ncc(F)cn4	LMM	n2-[(1s)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-n4-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine
CCCCCCCCCCC(CCCCCCCCCC)(CO[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)CO[C@H]3O[C@@H](CO)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O	LMN	lauryl maltose neopentyl glycol
CCCCCCCCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	LMO	dodecyl 6-o-alpha-d-galactopyranosyl-beta-d-glucopyranoside
C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O)C(O)=O	LMP	(2~{s},3~{r},4~{s})-2-[(2~{s},3~{r})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{s},5~{s})-5-(dimethylcarbamoy l)pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{h}-pyrrole-5-carboxylic acid
C[C@@H](CC(N)=O)[C@H](N)C(O)=O	LMQ	(3s)-3-methyl-l-glutamine
O[C@@H](CC(O)=O)C(O)=O	LMR	(2s)-2-hydroxybutanedioic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](N)(=O)=O)[C@@H](O)[C@H]3O	LMS	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl sulfamate
CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	LMT	dodecyl-beta-d-maltoside
CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	LMU	dodecyl-alpha-d-maltoside
CC(C)C[S](=O)(=O)NC(=O)c1ccc2O[C@H](CN(CC3CCC3)c2c1)c4ccc(Cl)cc4Cl	LMV	(2~{s})-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-~{n}-(2-methylpropylsulfonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CCN(CCO)c1ccc(N)cc1	LMW	2-[(4-aminophenyl)(ethyl)amino]ethan-1-ol
CNc1nc(NC2CCN(CC2)Cc3ccc4n(CC56CC(C5)(C6)NC=O)c(cc4c3C)C#N)c7cc(CC(F)(F)F)sc7n1	LMY	~{n}-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]methanamide
OC[C@@H](O)[C@@H](O)[C@@H](O)CNC1=C(N=O)C(=O)NC(=O)N1	LMZ	5-nitroso-6-ribityl-amino-2,4(1h,3h)-pyrimidinedione
CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C(C)=O	LN0	methyl 6,8-dideoxy-6-{[(4r)-1-methyl-4-propyl-l-prolyl]amino}-1-thio-d-glycero-alpha-d-galacto-octopyranosid-7-ulose
C[C@](COC(=O)Cc1ccc(O)c(O)c1)([C@@H](Nc2n3ccccc3cc2C=O)C(O)=O)[S@](O)=O	LN1	(3r)-4-{[(3,4-dihydroxyphenyl)acetyl]oxy}-n-(2-formylindolizin-3-yl)-3-sulfino-d-valine
C[C@H](NC(=O)[C@H](Cc1ccc(cc1)c2cc(ccc2F)C(C)=O)N3Cc4ccccc4C3=O)C(O)=O	LN2	(2~{s})-2-[[(2~{s})-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]-2-(3-oxidanylidene-1~{h}-isoindol-2-yl)propanoyl]amino]propanoic acid
OC(=O)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCCCCCCCCCCN(CC(O)=O)C(=O)CCC(=O)Nc1sc(cn1)c2ccc(cc2)C(O)=O)C(O)=O	LN3	(2~{s})-2-[[(2~{s})-2-[[(2~{s})-2-[12-[[4-[[5-(4-carboxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxidanylidene-butanoyl]-(2-hydroxy-2-oxoethyl)amino]dodecanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]butanedioic acid
CN(c1ccc(NC(=O)Nc2cc(ccc2F)C(F)(F)F)cc1)c3ccnc(Nc4cccc(c4)[S](N)(=O)=O)n3	LN4	1-[2-fluoranyl-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CCC(=N)NCCC[C@H](N)C(O)=O	LN5	n5-(1-iminopropyl)-l-ornithine
CCCCC(=N)NCCC[C@H](N)C(O)=O	LN6	n~5~-[(1e)-pentanimidoyl]-l-ornithine
CCCC[C@@H](N)NCCC[C@H](N)C(O)=O	LN7	n~5~-[(1s)-1-aminopentyl]-l-ornithine
NC1CCC(N)CC1.Cl[Pt]Cl	LN8	kiteplatin
OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]1O	LN9	1-[2-[(2s,3r,4s,5s,6r)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,6-bis(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
CCCCC\C=C/CC(=C/CCCCCCCC(O)=O)\[N+]([O-])=O	LNA	(9e,12z)-10-nitrooctadeca-9,12-dienoic acid
CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O	LNB	(9z,12e)-12-nitrooctadeca-9,12-dienoic acid
NC(=O)c1cc(CC[C@H](O)C(O)=O)c[n+](c1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P]([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	LNC	(3s)-5-(3-carboxy-3-hydroxypropyl) nicotinamide-adenine-dinucleotide
NC(=O)c1cc[n+](CCCn2ccnc2\C=N\O)cc1	LND	4-carbamoyl-1-(3-{2-[(e)-(hydroxyimino)methyl]-1h-imidazol-1-yl}propyl)pyridin-1-ium
CCNC(=O)[C@@H](N)CC(C)C	LNE	n-ethyl-l-leucinamide
CC[NH+](CC)CCCNC(=O)c1ccc(cc1)c2c3[nH]c4c(C)cccc4c3[n+](C)c5c(C)cccc25	LNF	diethyl-[3-[[4-(4,5,9-trimethyl-10h-indolo[3,2-b]quinolin-5-ium-11-yl)phenyl]carbonylamino]propyl]azanium
CC(C)CCCCCCC\C=C/CC(O)=O	LNG	delta-3isotetradecenoic acid
CC(=O)Nc1ccc2n(CCC(O)=O)cc(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1	LNH	3-{5-(acetylamino)-3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1h-indol-1-yl}propanoic acid
C[S+](C)(=O)CCC(O)=O	LNI	3-[dimethyl(oxidanyl)-$l^{4}-sulfanyl]propanoic acid
COc1ccc(Cc2ccc(cc2)c3csc(N)n3)cc1	LNJ	4-{4-[(4-methoxyphenyl)methyl]phenyl}-1,3-thiazol-2-amine
CCCCC	LNK	pentane
CC\C=C/C/C=C\C\C=C/CCCCCCCC(O)=O	LNL	alpha-linolenic acid
CNC(=O)[C@@H](N)CC(C)C	LNM	n-methyl-l-leucinamide
OC(=O)Cc1ccc(O)c(c1)c2ccccc2	LNN	(6-hydroxybiphenyl-3-yl)acetic acid
CC(C)C[C@H](N)C(=O)NO	LNO	l-leucyl-hydroxylamine
CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C=C3CC3)C4=CC[C@@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]12C	LNP	(3alpha,9beta,10alpha,13alpha)-30-cyclopropylidenelanost-7-en-3-ol
CCCOCCOCCOCCCNC1=C(N)C(=O)C1=O	LNQ	3-amino-4-{3-[2-(2-propoxy-ethoxy)-ethoxy]-propylamino}-cyclobut-3-ene-1,2-dione
NC[C@H](O)c1ccc(O)c(O)c1	LNR	l-norepinephrine
CNC(=O)c1cccc(n1)C(O)=O	LNS	6-(methylcarbamoyl)pyridine-2-carboxylic acid
CC(C)C[C@H](N)C(O)(O)N[C@@H]([C@@H](C)O)C(O)=O	LNT	n-[(2s)-2-amino-1,1-dihydroxy-4-methylpentyl]-l-threonine
CCOC(=O)c1cc2CCCc3cnoc3c2n1Cc4cc(OC)cc(OC)c4	LNU	ethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.0^{2,6}]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
CO[C@H]([C@H](O)CO)[C@@H]1OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O	LNV	5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-o-methyl-d-glycero-d-galacto-non-2-enonic acid
OC(=O)Cc1cc(CC(O)=O)cc(c1)c2ccccc2	LNW	2,2'-biphenyl-3,5-diyldiacetic acid
OC(=O)Cc1cc(CC(O)=O)cc(c1)c2sccc2	LNX	2,2'-(5-(thiophen-2-yl)-1,3-phenylene)diacetic acid
OCC#Cc1sc(cc1)c2cc(CC(O)=O)cc(CC(O)=O)c2	LNY	2,2'-(5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-1,3-phenylene)diacetic acid
COc1cc(C)c(cc1c2sc(cc2)C#CCO)C(=O)N[S](C)(=O)=O	LNZ	5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-4-methoxy-2-methyl-n-(methylsulfonyl)benzamide
COc1ccccc1OCCNC(=O)C2=CC=NC(=O)C2	LO0	n-[2-(2-methoxyphenoxy)ethyl]-2-oxo-2,3-dihydropyridine-4-carboxamide
NCc1ccc(NC(=O)C(O)=O)cc1	LO1	[[4-(aminomethyl)phenyl]amino]oxo-acetic acid,
CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F	LO2	2-{4-[butyl(3-chloro-4,5-dimethoxybenzyl)amino]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol
CO[C@@H]1C[C@H](C)O[C@@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)\C=C\C(=C\[C@@H](O)[C@@H](C[C@H]3O[C@@H](CC=C3)C[C@H](OC)[C@@]4(CO4)[C@H](C[C@@H](OC)[C@@H]2C)OC)OC)C)C1	LO3	(1s,3s,4s,5s,7r,8s,9r,12e,14e,16r,17r,19r)-16-hydroxy-9-{(1s,2s,3s)-2-hydroxy-5-[(2s,4r,6s)-4-methoxy-6-methyltetrahydro-2h-pyran-2-yl]-1,3-dimethylpentyl}-3,5,7,17-tetramethoxy-8,14-dimethyl-11h-spiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxiran]-11-one
CC1(CCCCC1)COc2ccc(CC3=[SH]C(=O)NC3=O)cc2	LO4	ciglitazone
C1CO[C@H](C1)CNCc2ccc3OCOc3c2	LO5	1-(1,3-benzodioxol-5-yl)-~{n}-[[(2~{r})-oxolan-2-yl]methyl]methanamine
C[C@@H]1CN(C[C@H](C)O1)C(=O)COC(F)F	LO6	2-(difluoromethoxy)-1-[(2r,6s)-2,6-dimethylmorpholin-4-yl]ethan-1-one
CCc1ccc(nc1)C(=O)COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2	LO7	mitoglitazone
C[C@]1(CN(CCN1)C2COC2)C(=O)NCc3ccccc3	LO8	(2~{s})-2-methyl-4-(oxetan-3-yl)-~{n}-(phenylmethyl)piperazine-2-carboxamide
COc1cc(Cn2cc3ccc4cnoc4c3c2)cc(OC)c1	LO9	7-[(3,5-dimethoxyphenyl)methyl]pyrrolo[3,4-g][1,2]benzoxazole
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O	LOA	(3beta,5beta,9beta)-3-(acetyloxy)cholan-24-oic acid
CN1[C@H](CCC[C@H]1CC(=O)c2ccccc2)C[C@@H](O)c3ccccc3	LOB	lobeline
COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(C)=O	LOC	n-[(7s)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5h-benzo[d]heptalen-7-yl]ethanamide
OC(=O)c1ccc2OC[C@]3(CCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1	LOD	(3s)-5'-chloro-5-(cyclobutylmethyl)-2',3',4,5-tetrahydro-2h-spiro[1,5-benzoxazepine-3,1'-indene]-7-carboxylic acid
C1CCN(CC1)C[C@H]2COC3(CCCCC3)O2	LOE	1-[[(3~{s})-1,4-dioxaspiro[4.5]decan-3-yl]methyl]piperidine
O[C@@H](Cc1ccccc1)C(O)=O	LOF	3-phenyl-lactic acid
CC(=O)N[C@@H]\1[C@@H](O)[C@H](O)[C@@H](CO)OC\1=N\O	LOG	n-acetylglucosaminono-1,5-lactone (z)-oxime
NCC[C@H](O)[C@@H](O)[C@H](N)C(O)=O	LOH	3,4-dihydroxylysine
CNc1ccc(Sc2nncn2C)cc1C(=O)Nc3scc(C)n3	LOI	2-(methylamino)-n-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4h-1,2,4-triazol-3-yl)sulfanyl]benzamide
OC(=O)c1ccc2OC[C@H](CN(CC3CCC3)c2c1)c4ccc(Cl)cc4Cl	LOJ	(3s)-5-(cyclobutylmethyl)-3-(2,4-dichlorophenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylic acid
COC(=O)Nc1cccc(NC(=O)OC)c1	LOK	methyl ~{n}-[3-(methoxycarbonylamino)phenyl]carbamate
CC(C)C[C@H](N)C(O)O	LOL	(2s)-2-amino-4-methylpentane-1,1-diol
s1ccnc1	LOM	thiazole
CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13	LON	(7s)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5h-benzo[a]heptalen-9-one
Cc1cc(CN2C(=O)CN(C2=O)c3ccc(cc3)C(F)(F)F)cc(C)c1OC(C)(C)C(O)=O	LOO	2-[4-[[2,5-bis(oxidanylidene)-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]-2,6-dimethyl-phenoxy]-2-methyl-propanoic acid
CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC	LOP	(1r)-2-{[(r)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(dodecanoyloxy)methyl]ethyl (9z)-octadec-9-enoate
Cc1ccc(cc1)N2C(=O)CCC2=O	LOQ	1-(4-methylphenyl)pyrrolidine-2,5-dione
N[C@@H](C(=O)N[C@H](C=O)[C@H]1CCC(=C(N1)C(O)=O)Cl)c2ccccc2	LOR	loracabef (open form)
[Os++]|1|2(|n3ccccc3c4ccccn|14)(|n5ccccc5c6ccccn|26)n7ccnc7	LOS	lambda-bis(2,2'-bipyridine)imidazole osmium (ii)
N[S](=O)(=O)c1ccc(nc1)N2C(=O)CCC2=O	LOT	6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide
N[C@@H](C[C@]12CC[C@H](O1)[C@@H]3[C@H]2C(=O)N(CC(O)=O)C3=O)C(O)=O	LOU	3-[(3ar,4s,7s,7as)-2-(carboxymethyl)-1,3-dioxooctahydro-4h-4,7-epoxyisoindol-4-yl]-l-alanine
CC(C)C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(O)=O	LOV	5-amino-4-hydroxy-2-isopropyl-7-methyl-octanoic acid
NC12C[C@@H]3C[C@H](C1)CC(O)(C3)C2	LOW	(5~{s},7~{r})-3-azanyladamantan-1-ol
O/N=C/1NC[C@@H](O)[C@H](O)[C@H]/1O	LOX	(2z,3s,4s,5r)-2-hydroxyiminopiperidine-3,4,5-triol
CC(C)(CO[P](=O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@H]4CCCN4	LOY	5'-deoxy-5'-[({(2r)-2-({2-[(n-{(2r)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2r)-pyrrolidin-2-yl]ethyl}sulfonyl)amino]adenosine
NCCCC(=O)N[C@@H]1Cc2ccccc2[C@@H]1Cc3ccc4OCOc4c3C(O)=O	LOZ	5-[[(1s,2r)-2-(4-azanylbutanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
CC(C)(O\N=C(/C(=O)NCB(O)O[P](O)(O)=O)c1csc(N)n1)C(O)=O	LP0	(7z)-7-(2-amino-1,3-thiazol-4-yl)-1,1,3-trihydroxy-10,10-dimethyl-1,6-dioxo-2,9-dioxa-5,8-diaza-1lambda~5~-phospha-3-boraundec-7-en-11-oic acid
CC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc3cccc4ccccc34)C(N)=O	LP1	4-[2-(2-acetylamino-3-naphtalen-1-yl-propionylamino)-4-methyl-pentanoylamino]-3-hydroxy-6-methyl-heptanoic acid [1-(1-carbamoyl-2-naphthalen-1-yl-ethylcarbamoyl)-propyl]-amide
CC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc3cccc4ccccc34)C(N)=O	LP2	n2-[[[3-naphtyl-n-methylcarbonyl-alaninyl-valinyl]-amino-[1-[2-methyl-propanyl]-2-hydroxy-propan-3-yl]-carbonyl]-3-methyl-alanyl]-3-naphtyl-alanyl-amine
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](O)(=O)OCC[N+](C)(C)C	LP3	(7r)-4,7-dihydroxy-n,n,n-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide
CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC	LP4	2-deoxy-3-o-[(3r)-3-hydroxytetradecanoyl]-2-{[(3r)-3-hydroxytetradecanoyl]amino}-4-o-phosphono-beta-d-glucopyranose
CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)O[P](O)(O)=O	LP5	(r)-((2r,3s,4r,5r,6r)-3-hydroxy-2-(hydroxymethyl)-5-((r)-3-hydroxytetradecanamido)-6-(phosphonooxy)tetrahydro-2h-pyran-4-yl) 3-hydroxytetradecanoate
N[C@@H](CCCCN1CCCCC1)C(O)=O	LP6	6-piperidin-1-yl-l-norleucine
CCOC(=O)[C@H]1[C@@H](O)c2cccnc2N(O)C1=O	LP7	ethyl 1,4-dihydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate
ON1C(=O)C(=C(O)c2cccnc12)C3CCCC3	LP8	3-cyclopentyl-1,4-dihydroxy-1,8-naphthyridin-2(1h)-one
CCOC(=O)C1=C(O)c2cc(Oc3ccc(cc3)N(CC)CC)cnc2N(O)C1=O	LP9	3-[4-(diethylamino)phenoxy]-6-(ethoxycarbonyl)-5,8-dihydroxy-7-oxo-7,8-dihydro-1,8-naphthyridin-1-ium
OC(=O)CCCC[C@@H]1CCSS1	LPA	lipoic acid
OC(=O)CCCC[C@H]1CCSS1	LPB	5-[(3s)-1,2-dithiolan-3-yl]pentanoic acid
CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](O)(=O)OCC[N+](C)(C)C	LPC	[1-myristoyl-glycerol-3-yl]phosphonylcholine
NC(=O)[C@@H]1CCCN1	LPD	l-prolinamide
CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@](O)(=O)OCC[N+](C)(C)C	LPE	1-o-octadecyl-sn-glycero-3-phosphocholine
CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F	LPF	1,1,1-trifluoro-3-((n-acetyl)-l-leucylamido)-4-phenyl-butan-2-one(n-acetyl-l-leucyl-l-phenylalanyl trifluoromethyl ketone)
N[C@@H](C#C)C(O)=O	LPG	(2s)-2-aminobut-3-ynoic acid
N[C@@H](CC#C)C(O)=O	LPH	l-propargylglycine
CSCC[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	LPI	n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-l-methionine
S1[Fe]S[Fe](S[Fe]1)S[Fe]2S[Fe]S[Fe]S2	LPJ	fe(6)-s(7) cluster
OC[C@H](O)[C@H](O)[C@H](O)C(=O)CO	LPK	l-psicose
CC(C)C[C@H](N)[C@@H](O)C[C@@H](CC(C)C)C(O)=O	LPL	leu-hydroxyethylene-leu
NC(=O)CCCC[C@@H](S)CCS	LPM	6,8-dimercapto-octanoic acid amide
COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)c1	LPN	(3r,4s)-n-[2-chloro-5-(3-methoxypropyl)benzyl]-n-cyclopropyl-4-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}piperidine-3-carboxamide
COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@]3(O)c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)nc4)c1	LPO	(3s,4r)-n-[2-chloro-5-(2-methoxyethyl)benzyl]-n-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}-4-hydroxypiperidine-3-carboxamide
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCCCCCCCCCCC	LPP	2-(hexadecanoyloxy)-1-[(phosphonooxy)methyl]ethyl hexadecanoate
Cc1cc(Cl)c(OCCOc2ccc(cn2)[C@H]3CCNC[C@@H]3C(=O)N(Cc4cc(CNC5CC5)ccc4Cl)C6CC6)c(Cl)c1	LPQ	(3r,4s)-n-{2-chloro-5-[(cyclopropylamino)methyl]benzyl}-n-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}piperidine-3-carboxamide
NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O	LPR	[n2-[(s)-1-carboxy-3-phenylpropyl]-l-lysyl-l-proline
CCCCCCCCCCCCCC[C@H](O)OC[C@@H](O)CO[P@@](O)(=O)OC[C@H](N)C(O)=O	LPS	o-{hydroxy[((2r)-2-hydroxy-3-{[(1s)-1-hydroxypentadecyl]oxy}propyl)oxy]phosphoryl}-l-serine
N.[Pt++].NC1CCCCC1	LPT	cis-(ammine)(cyclohexylamine)platinum(ii) complex
C[S](=O)(=O)N1CCC(O)CC1	LPU	1-(methanesulfonyl)piperidin-4-ol
CCCCc1ccc(OCC[C@@H](Cc2ccccc2)NC(=O)[C@H](O)[C@H](C)N)cc1	LPV	(2~{r},3~{s})-3-azanyl-~{n}-[(2~{r})-4-(4-butylphenoxy)-1-phenyl-butan-2-yl]-2-oxidanyl-butanamide
COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3CC(=O)NO	LPW	2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]-~{n}-oxidanyl-ethanamide
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](O)(=O)OCCN	LPX	(2s)-3-{[(r)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate
CCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	LPY	(2r)-2-hydroxy-3-{[(s)-hydroxy{[(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl tridecanoate
C[NH+]1CCN(CC1)C(=O)COc2ccc(C)cc2	LPZ	2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone
Cc1ccncc1NC(=O)Cn2ccc3ccc(Cl)cc23	LQ0	2-(6-chloro-1h-indol-1-yl)-n-(4-methylpyridin-3-yl)acetamide
NC(=O)c1ccc(cc1)C(O)=O	LQ2	4-aminocarbonylbenzoic acid
FC(F)O[C@H]1C=CC(=O)N=C1	LQ3	(5s)-5-(difluoromethoxy)pyridin-2(5h)-one
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC	LQ4	piperlongumine
CN1CCN(CC1)Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F	LQ5	1-[4-(2-azanylpyrimidin-4-yl)oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
Clc1ccc(cc1Cl)N2CCN(C[C@H]2C(=O)NCc3sccc3)C(=O)C4=CC(=O)NC(=O)N4	LQ6	(2~{s})-4-[[2,4-bis(oxidanylidene)-1~{h}-pyrimidin-6-yl]carbonyl]-1-(3,4-dichlorophenyl)-~{n}-(thiophen-2-ylmethyl)piperazine-2-carboxamide
Cc1cccc(COc2ccccc2C(=O)N(CCCN)Cc3sccc3)c1	LQ7	n-(3-aminopropyl)-2-[(3-methylphenyl)methoxy]-n-[(thiophen-2-yl)methyl]benzamide
OCCOc1cccc2[C@@H](CN3C(=O)c4ccccc4C3=O)N(CCc12)C(=O)[C@@H]5CCCC[C@@H]5C(O)=O	LQ8	(1~{s},2~{r})-2-[[(1~{s})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{h}-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid
COc1cc(ccn1)c2noc(n2)[C@H](C)NC(=O)c3cc(nn3C)C(F)(F)F	LQ9	~{n}-[(1~{s})-1-[3-(2-methoxypyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
COc1cc(ccc1OC(C)C)C2=C(C#N)C(=N)N3CCc4cc5OCOc5cc4C3=C2	LQA	4-azanylidene-2-(3-methoxy-4-propan-2-yloxy-phenyl)-6,7-dihydro-[1,3]benzodioxolo[6,5-a]quinolizine-3-carbonitrile
Cc1cc(C)n(n1)c2cc(ccc2[N+]([O-])=O)N3CCc4ccccc4C3	LQB	2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitro-phenyl]-3,4-dihydro-1h-isoquinoline
COc1ccccc1CN2C[C@@H]([C@H](C2)c3cn(C)c4ccccc34)N(C)C	LQD	(3r,4s)-1-[(2-methoxyphenyl)methyl]-n,n-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine
COc1cccc(C[C@H]2C[C@H]3Cc4c(C[C@@H]3N(C)C2)cccc4OC)c1	LQE	(3r,4as,10as)-6-methoxy-3-[(3-methoxyphenyl)methyl]-1-methyl-3,4,4a,5,10,10a-hexahydro-2h-benzo[g]quinoline
N#Cc1c2CCN(Cc3ccccc3)Cc2c4nncn4c1NCc5occc5	LQF	5-(furan-2-ylmethylamino)-9-(phenylmethyl)-8,10-dihydro-7h-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile
N#Cc1ccc2nncn2c1NCc3occc3	LQG	5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
Fc1ccccc1C2=Cc3ccccc3C4=NCCN24	LQH	5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline
CC1CCN(CC1)C(=O)c2oc3ccccc3c2	LQI	(1-benzofuran-2-yl)(4-methylpiperidin-1-yl)methanone
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O[P](O)(=O)OC[C@@H]4O[C@@H]([C@H]5O[P](O)(=O)O[C@@H]45)n6cnc7c(N)ncnc67)[C@H]3O	LQJ	3'-o-[(r)-{[(2s,3as,4s,6s,6as)-6-(6-amino-9h-purin-9-yl)-2-hydroxy-2-oxotetrahydro-2h-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]adenosine
NC(=O)[C@H]1CC[C@H]1C(=O)N2CCc3c(OCCO)cccc3[C@H]2CN4C(=O)c5ccccc5C4=O	LQK	(1~{s},2~{r})-2-[[(1~{s})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{h}-isoquinolin-2-yl]carbonyl]cyclobutane-1-carboxamide
Clc1ccc(cc1Cl)N2CCN(C[C@H]2C(=O)NCc3sccc3)C(=O)c4cccnc4	LQL	(2~{s})-1-(3,4-dichlorophenyl)-4-pyridin-3-ylcarbonyl-~{n}-(thiophen-2-ylmethyl)piperazine-2-carboxamide
FC(F)(F)c1ccc(cc1)c2cccc(NC(=O)c3ccccc3[SeH])c2	LQN	2-selanyl-~{n}-[3-[4-(trifluoromethyl)phenyl]phenyl]benzamide
COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1	LQO	lacosamide
FC(F)OCC(=O)N1C[C@H]2CCC[C@H]2C1	LQP	2-(difluoromethoxy)-1-[(3ar,6as)-hexahydrocyclopenta[c]pyrrol-2(1h)-yl]ethan-1-one
CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O	LQQ	6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7(8h)-one
CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(N)=O	LQT	2-[[[2-[2-(dimethylamino)ethyl-ethyl-amino]-2-oxidanylidene-ethyl]amino]methyl]pyridine-4-carboxamide
CC(=O)N1C[C@H](c2cccc(c2)C#N)c3ccccc3C1	LQU	3-[(4r)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzonitrile
Cc1ccc(NC(=O)[C@@H]2CCCO2)nc1	LQV	(2s)-n-(5-methylpyridin-2-yl)oxolane-2-carboxamide
Clc1ccc(CNC(=O)c2ccccc2[SeH])cc1	LQW	~{n}-[(4-chlorophenyl)methyl]-2-selanyl-benzamide
Cn1nc(C)cc1CN2C(=O)N(Cc3sc(C)nc3)C(=O)c4cc(ccc24)[S](=O)(=O)NC5(C)CC5	LQX	1-[(2,5-dimethylpyrazol-3-yl)methyl]-n-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide
COc1ccc(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35	LQY	n-(2-amino-2-oxoethyl)-5'-[(4ar,8as)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2'-methoxy[1,1'-biphenyl]-4-carboxamide
CCN(CC)CC(=O)Nc1c(C)cccc1C	LQZ	2-(diethylamino)-n-(2,6-dimethylphenyl)ethanamide
CC(=O)Nc1ccncc1NC(=O)[C@@H]2Cc3ccc(F)cc23	LR0	(7r)-n-(4-acetamidopyridin-3-yl)-4-fluorobicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NCc2ccc(Br)cc2	LR1	(1r,2s,3s,4r,5r)-4-[(4-bromophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2,3-triol
[SeH]c1ccccc1C(=O)Nc2ccccn2	LR2	~{n}-pyridin-2-yl-2-selanyl-benzamide
C[C@H]1CN(C)CCN1c2cccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45	LR4	(4~{s})-2-azanyl-4-[3-[6-[(2~{s})-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{h}-1-benzothiophene-3-carbonitrile
NC(=O)c1ccc(cc1)C(F)(F)F	LR5	4-(trifluoromethyl)benzamide
CNC(=NC(C)(C)C)N1C[C@]2(CO[P](O)(O)=O)O[C@H]([C@H]1[C@@H]2O)N3C=C(C)C(=O)NC3=O	LR6	[(1r,3r,4r,7s)-5-(n'-tert-butyl-n-methyl-carbamimidoyl)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-oxidanyl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate
OC[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(=O)CCCC#C)[C@@H](O)[C@H]1O	LR7	[[(2~{r},3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{r},4~{r},5~{r},6~{r})-3-(hex-5-ynoylamino)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] hydrogen phosphate
NC(=O)c1ccc(nc1)N2CCOCC2	LR8	6-morpholin-4-ylpyridine-3-carboxamide
CCN(C)C(=O)c1cccc(N)c1	LR9	3-amino-n-ethyl-n-methylbenzamide
Oc1cccc(c1)[C@H]2OC(=O)C(=C2c3ccc(Br)cc3)O	LRA	(2r)-3-(4-bromophenyl)-2-(3-hydroxyphenyl)-4-oxidanyl-2h-furan-5-one
CC1=CC2=C3C=C(CCCCCCCCC(=O)NC4C5CC6CC(C5)CC4C6)C=CN3[Ru++]78(N9C=CC=CC9=C%10C=CC=CN7%10)(N%11C=CC=CC%11=C%12C=CC=CN8%12)N2C=C1	LRB	lambda-bis(2,2'-bipyridine)-(5-methyl-2-2'-bipyridine)-c9-adamantane ruthenium (ii)
Cc1ccncc1NC(=O)Cc2cncc(Cl)c2	LRC	2-(5-chloropyridin-3-yl)-n-(4-methylpyridin-3-yl)acetamide
Oc1ccc(cc1Cl)C(=C\2C=CC(=O)C(=C\2)Cl)/c3ccccc3[S](O)(=O)=O	LRD	2-[(e)-(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
CN(CC(N)=O)c1snc(C)c1C#N	LRF	n~2~-(4-cyano-3-methyl-1,2-thiazol-5-yl)-n~2~-methylglycinamide
OC(=O)[C@H](Cc1ccccc1)Oc2ccc(cc2)c3ccccc3	LRG	(2s)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid
C[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O	LRH	6-deoxy-beta-l-fructofuranose
Nc1nc(Cl)cc(n1)N(Cc2sccc2)C3CC3	LRI	6-chloro-n~4~-cyclopropyl-n~4~-[(thiophen-2-yl)methyl]pyrimidine-2,4-diamine
N[C@@H](CCCCN[C@H](CO)C(=O)[C@H](O)CO[P](O)(O)=O)C(O)=O	LRK	(2s)-2-azanyl-6-[[(2r,4r)-1,4-bis(oxidanyl)-3-oxidanylidene-5-phosphonooxy-pentan-2-yl]amino]hexanoic acid
O=[S](=O)(NC[C@@H]1CC[C@@H](N1)c2ccc(cc2)c3cccnc3)c4cccc5cnccc45	LRL	~{n}-[[(2~{s},5~{r})-5-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[C@@H]2[C@@H](CO[P](O)(=O)O[C@@H]3[C@@H](CO[P](O)(=O)O[C@@H]4[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6c[n+](C)c7C(=O)N=C(N)Nc67)O[C@H]([C@@H]4OC)n8cnc9c(ncnc89)N(C)C)O[C@H]([C@@H]3OC)n%10cnc%11c(N)ncnc%10%11)O[C@H]([C@@H]2OC)N%12C=CC(=NC%12=O)N)O[C@H]1N%13C=CC(=O)N(C)C%13=O	LRM	2-amino-9-[(2r,3r,4s,5r)-5-({[(r)-{[(r)-{[(s)-({(2r,3r,4r,5r)-3-{[(r)-{[(2r,3r,4r,5r)-3-{[(s)-{[(2r,3r,4r,5r)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-3-{[(s)-hydroxy{[(2r,3r,4r,5r)-3-hydroxy-4-methoxy-5-(3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)tetrahydrofuran-2-yl]methoxy}phosphoryl]oxy}-4-methoxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-5-(6-amino-9h-purin-9-yl)-4-methoxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-5-[6-(dimethylamino)-9h-purin-9-yl]-4-methoxytetrahydrofuran-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-7-methyl-6-oxo-6,9-dihydro-3h-purin-7-ium
CC(=O)N1CCC[C@H](C1)N(CC2CCCCC2)[C@H]3CC[C@H](O)CC3	LRN	1-[(3r)-3-{(cyclohexylmethyl)[(1r,4r)-4-hydroxycyclohexyl]amino}piperidin-1-yl]ethan-1-one
Cc1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1	LRO	5-[2-(4-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3c[n+](C)c4C(=O)NC(=Nc34)N)O[C@H]1n5cnc6c(ncnc56)N(C)C	LRP	2-amino-9-[(2r,3r,4s,5r)-5-({[(r)-{[(s)-{[(r)-({(2r,3r,4r,5r)-5-[6-(dimethylamino)-9h-purin-9-yl]-3-hydroxy-4-methoxytetrahydrofuran-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-7-methyl-6-oxo-6,9-dihydro-1h-purin-7-ium
CC(C)(F)CN1[C@@H]2CCC[C@]1(c3[nH]c4ccccc4c3C2)c5c(F)cc(/C=C/C(O)=O)cc5F	LRQ	bridged tetracyclic indole
O=C(CCCc1ccccc1)N2CCOCC2	LRR	1-(morpholin-4-yl)-4-phenylbutan-1-one
Cn1c2cc(NC(=O)c3cnn4cccnc34)c(cc2nc1N5CCOCC5)N6CCC(CO)CC6	LRS	n-{5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-(morpholin-4-yl)-1h-benzimidazol-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
Nc1nccc2c1cccc2[S](=O)(=O)N3CCCNCC3	LRT	5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine
[Ru++]|1|2(|n3ccccc3c4ccccn|14)(|n5ccccc5c6ccccn|26)n7ccnc7	LRU	lambda-bis(2,2'-bipyridine)imidazole ruthenium (ii)
C[C@@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(O)=O)[C@@H]2CC[C@@]1(C3)O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H]5O[C@@H]7O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]7O	LRV	(8alpha,9beta,10alpha,13alpha)-13-{[alpha-l-allopyranosyl-(1->2)-[beta-d-mannopyranosyl-(1->3)]-beta-d-allopyranosyl]oxy}kauran-18-oic acid
OC(=O)/C=C/c1cccc(c1)C(F)(F)F	LRW	(~{e})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
CCOC(=O)N1CCC(CC1)NC2=C(NCCN3CCN(CC3)c4cccc(c4)C(F)(F)F)C(=O)C2=O	LRX	squarunkin a
CC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	LRY	n-acetylmannosamine-6-phosphate
COC(=O)c1cc(O)c2cc(NC(=O)NCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1	LRZ	methyl 6-[3-[[~{n}-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
Cc1ccncc1NC(=O)Cn2ccc3ccc(F)cc23	LS0	2-(6-fluoro-1h-indol-1-yl)-n-(4-methylpyridin-3-yl)acetamide
CN[S](=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1	LS1	n-methyl-4-{[(2-oxo-1,2-dihydro-3h-indol-3-ylidene)methyl]amino}benzenesulfonamide
CN[S](=O)(=O)Cc1ccc(N\N=C2/C(=O)Nc3ccc4ncsc4c23)cc1	LS2	n-methyl-{4-[2-(7-oxo-6,7-dihydro-8h-[1,3]thiazolo[5,4-e]indol-8-ylidene)hydrazino]phenyl}methanesulfonamide
O=C\1Nc2ccc(cc2C\1=C/Nc3ccc4C[S](=O)(=O)Cc4c3)c5ocnc5	LS3	3-{[(2,2-dioxido-1,3-dihydro-2-benzothien-5-yl)amino]methylene}-5-(1,3-oxazol-5-yl)-1,3-dihydro-2h-indol-2-one
O=C\1Nc2ccccc2C\1=C/Nc3ccc(cc3)[S](=O)(=O)Nc4sccn4	LS4	4-{[(2-oxo-1,2-dihydro-3h-indol-3-ylidene)methyl]amino}-n-(1,3-thiazol-2-yl)benzenesulfonamide
NC(=N)N[S](=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1	LS5	3-{[4-([amino(imino)methyl]aminosulfonyl)anilino]methylene}-2-oxo-2,3-dihydro-1h-indole
ONC(=O)/C=C/C1CCN(CC1)CCc2ccccc2	LS6	(2e)-n-hydroxy-3-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2O1)N5CCOCC5	LS7	n-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
COc1cc(ccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)C(=Cc3c2)C)C#N	LS8	4-cyano-~{n}-(1,3-dimethyl-2-oxidanylidene-quinolin-6-yl)-2-methoxy-benzenesulfonamide
OB(O)c1cccnc1	LS9	pyridin-3-ylboronic acid
O=C1N[S](=O)(=O)c2ccccc12	LSA	1,2-benzisothiazol-3(2h)-one 1,1-dioxide
CC[C@H]([C@@H](O)[C@@H](C)C[C@@]1(CC)O[C@@H]1CC[C@@]2(CC)O[C@@H]2C)C(=O)N3[C@H](C)[C@@H](OC3=O)c4ccccc4	LSB	(4r,5s)-3-((2r,3s,4s)-2-ethyl-5-((2r,3r)-2-ethyl-3-(2-((2r,3r)-2-ethyl-3-methyloxiran-2-yl)ethyl)oxiran-2-yl)-3-hydroxy-4-methylpentanoyl)-4-methyl-5-phenyloxazolidin-2-one
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OCC[N+](C)(C)C	LSC	(4r,7r,18e)-4,7-dihydroxy-n,n,n-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]2CC[C@](O)(CC)[C@H](C)O2)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc3ccc(C)c(O)c3C(O)=O	LSD	lasalocid a
C[Se]C[C@H]1O[C@@H](OCC[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O	LSE	2-(trimethylsilyl)ethyl 4-o-beta-d-galactopyranosyl-6-se-methyl-6-seleno-beta-d-glucopyranoside
Cc1ccncc1NC(=O)Cc2cccc(O[C@@H]3CC(=O)N3)c2	LSF	n-(4-methylpyridin-3-yl)-2-(3-{[(2r)-4-oxoazetidin-2-yl]oxy}phenyl)acetamide
Cn1c(Nc2ccc(I)cc2F)c(cc1C(C)=O)C(=O)NOCCO	LSG	5-acetyl-2-[(2-fluoro-4-iodophenyl)amino]-n-(2-hydroxyethoxy)-1-methyl-1h-pyrrole-3-carboxamide
CC1=CN([C@@H]2O[C@@]3(CO[P](O)(O)=O)C[S](=O)(=O)N[C@@H]2[C@@H]3O)C(=O)NC1=O	LSH	[(1r,5r,7r,8s)-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate
[Ru].CC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC(=O)C3CCCC3)C2=O)C(O)=O.C4CCCC4	LSI	ruthenocenyl-7-aminodesacetoxycephalosporanic acid
CCC(\c1cccc(N[S](C)(=O)=O)c1)=C2/c3ccccc3OCc4cccc(OC)c24	LSJ	n-{3-[(1z)-1-(10-methoxydibenzo[b,e]oxepin-11(6h)-ylidene)propyl]phenyl}methanesulfonamide
COC(=O)c1cc(O)c2cc(NC(=O)NCCCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1	LSK	methyl 6-[5-[[~{n}-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]pentylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
ONC(=O)c1ccc(CNCc2cscc2)cc1	LSL	n-hydroxy-4-({[(thiophen-3-yl)methyl]amino}methyl)benzamide
CCCCCCCCCCCC[Se][C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	LSM	dodecyl 4-o-alpha-d-glucopyranosyl-1-seleno-beta-d-glucopyranoside
CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4	LSN	[2-butyl-5-chloranyl-3-[[4-[2-(2h-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
N[C@@H](CCCCN=C(CCC(O)=O)C[S](=O)(=O)CC(=O)CCC(O)=O)C(O)=O	LSO	(z)-n~6~-(3-carboxy-1-{[(4-carboxy-2-oxobutyl)sulfonyl]methyl}propylidene)-l-lysine
CC(=O)OC[C@H](O)CO[P@](O)(=O)OCC[NH3+]	LSP	(7s)-4,7-dihydroxy-10-oxo-3,5,9-trioxa-4-phosphaundecan-1-aminium 4-oxide
OC(=O)CCc1cccc(Cl)c1	LSQ	3-(3-chlorophenyl)propanoic acid
C\C=C(C)\C=C\C1=C(C)CCCC1(C)C	LSR	1,3,3-trimethyl-2-[(1e,3e)-3-methylpenta-1,3-dien-1-yl]cyclohexene
CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	LSS	5'-o-(l-leucylsulfamoyl)adenosine
CN1[C@@H]2[C@H](O)[C@](CO[P](O)(O)=O)(C[S]1(=O)=O)O[C@H]2N3C=C(C)C(=O)NC3=O	LST	[(1r,5r,7r,8s)-2-methyl-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate
CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O	LSU	5'-o-(n-(l-leucyl)-sulfamoyl)uridine
C[C@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2O1)N5CCOCC5	LSV	n-[(2r)-2-(hydroxymethyl)-2-methyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O	LSW	n~2~-[(1s)-1-carboxy-3-phenylpropyl]-l-lysyl-l-tryptophan
COc1ccc(cc1)[C@H](CCC(=O)N(C)O)[P](O)(O)=O	LSX	[(1s)-4-[hydroxy(methyl)amino]-1-(4-methoxyphenyl)-4-oxobutyl]phosphonic acid
CN(C)C(=O)NNC(=O)N(C)C	LSY	n~1~,n~1~,n~2~,n~2~-tetramethylhydrazine-1,2-dicarboxamide
CCOc1ccc(cc1NC(=O)c2cc(NC(=O)c3oc(CN4CCN(C)CC4)cc3)cc(c2)c5ccn(C)n5)C(C)=O	LSZ	~{n}-[3-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-5-(1-methylpyrazol-3-yl)phenyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(O)=O	LT0	d-tryptophyl-l-serine
ClCCCc1ccccc1	LT1	(3-chloropropyl)benzene
O[C@@H]1CNC2=CC(=O)C(=O)C=C12	LT2	(3s)-3-hydroxy-2,3-dihydro-1h-indole-5,6-dione
N[C@H]1[C@H]2CC[C@@H]1c3c2cccc3C(F)(F)F	LT3	(1s,4r,9s)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine
NC[C@H](O)c1ccc(O)c(O)c1	LT4	norepinephrine
NC[C@H](O)c1cccc(c1)C(F)(F)F	LT5	(1r)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol
CCCCN(C)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc2ccccc2	LT6	2-(2-{[(1s)-1-benzyl-2-hydroxyethyl]amino}-2-oxoethoxy)-n-butyl-6-fluoro-n-methylbenzamide
CC(C)NCc1onc(n1)c2ccc(C)cc2	LT7	~{n}-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
OC(=O)c1ccccc1n2cccn2	LT8	2-pyrazol-1-ylbenzoic acid
Cc1ccncc1NC(=O)C2(CC(=O)C2)c3cccc(Cl)c3	LT9	1-(3-chlorophenyl)-n-(4-methylpyridin-3-yl)-3-oxocyclobutane-1-carboxamide
CCOC(=O)C[C@H](O)[C@@H](N)CCCCN	LTA	4,8-diamino-3-hydroxy-octanoic acid ethyl ester
CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O	LTB	leukotriene b4
CCCCCCC\C=C/CCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](C)[C@H](N)[C@H](O)[C@H]2NC(C)=O)[C@H]1O)COC(=O)CCCCCC	LTC	(2s)-1-({3-o-[2-(acetylamino)-4-amino-2,4,6-trideoxy-beta-d-galactopyranosyl]-alpha-d-glucopyranosyl}oxy)-3-(heptanoyloxy)propan-2-yl (7z)-pentadec-7-enoate
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O	LTD	(5~{s},6~{r},7~{e},9~{e},11~{z},14~{z})-6-[(2~{r})-2-azanyl-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid
N[C@@H](CCCNC(=N)NCCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O	LTE	1-[3-[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]-3-[(4~{s})-4-azanyl-5-oxidanylidene-pentyl]guanidine
CCCc1cc(cc(OC)c1OC)C2=N[C@H](CO2)C(=O)NO	LTF	(4r)-2-(3,4-dimethoxy-5-propylphenyl)-n-hydroxy-4,5-dihydro-1,3-oxazole-4-carboxamide
OC[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO	LTG	l-tagatose
OC[C@H](O)[C@@H](O)C(O)=O	LTH	(2r,3s)-2,3,4-trihydroxybutanoic acid
NC(=O)N=C1SNC(=C1C(N)=O)S[C@@H]2CCCCc3ccccc23	LTI	(5z)-5-(carbamoylimino)-3-[(5r)-6,7,8,9-tetrahydro-5h-benzo[7]annulen-5-ylsulfanyl]-2,5-dihydroisothiazole-4-carboxamide
C/C=C/C(=O)N[C@H]1CCCN(C1)c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23	LTJ	4-[(3s)-3-{[(2e)-but-2-enoyl]amino}piperidin-1-yl]-5-fluoro-2,3-dimethyl-1h-indole-7-carboxamide
Cc1c2cc(Cl)ccc2sc1[S](=O)(=O)Nc3cccc(CN)c3	LTK	~{n}-[3-(aminomethyl)phenyl]-5-chloranyl-3-methyl-1-benzothiophene-2-sulfonamide
CCC(=O)CCC(C)(C)O	LTL	6-hydroxy-6-methyl-heptan-3-one
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)NC1=O	LTM	n-acetyl gluconolactam
N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	LTN	l-tryptophanamide
ONC(=O)\C=C\C1CCN(CC1)CCc2c[nH]c3ccccc23	LTO	(2e)-n-hydroxy-3-{1-[2-(1h-indol-3-yl)ethyl]piperidin-4-yl}prop-2-enamide
NC1=NC(=O)N(C=C1)[C@@H]2C[C@@H](O)[C@H](CO[P](O)(=O)O[P](O)(O)=O)O2	LTP	4-amino-1-{2-deoxy-5-o-[(r)-hydroxy(phosphonooxy)phosphoryl]-beta-l-erythro-pentofuranosyl}pyrimidin-2(1h)-one
Cc1cc(ccc1N2CCN(CC2)[S](=O)(=O)N3CSC[C@@H]3C(=O)NO)C#N	LTQ	(4s)-3-{[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonyl}-n-hydroxy-1,3-thiazolidine-4-carboxamide
N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	LTR	l-tryptophan
FC(F)(F)Oc1cccc(c1)[S](=O)(=O)c2ccc(CNC(Nc3ccncc3)=NC#N)cc2	LTS	2-cyano-1-pyridin-4-yl-3-(4-{[3-(trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine
NC1=NC(=O)N(C=C1)[C@@H]2CO[C@H](CO)O2	LTT	4-amino-1-[(2s,4s)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2(1h)-one
CC(C)([C@H]1CO1)n2cc([C@@H](O)[C@H](N)C(O)=O)c3ccccc23	LTU	2-amino-3-hydroxy-3-[1-[2-(oxiran-2-yl)propan-2-yl]indol-3-yl]propanoic acid
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC	LTV	2-hydroxy-3-(octadecanoyloxy)propyl pentacosanoate
Cn1ccc(n1)c2cc(NC(=O)c3occc3)cc(c2)C(=O)Nc4cc(ccc4OCCN5CC6(COC6)C5)C(C)=O	LTW	~{n}-[3-[[5-ethanoyl-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]carbamoyl]-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O	LTX	(5~{s},6~{r},7~{e},9~{e},11~{z},14~{z})-6-[(2~{r})-2-[[(4~{s})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-( 2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid
NCC1CCN(CC1)c2cc3ncccc3cc2NC(=O)c4cnn5cccnc45	LTY	n-{7-[4-(aminomethyl)piperidin-1-yl]quinolin-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
CC[C@@H]1CC[C@H](N1C(=O)C2=C(C(C)C)N3[C@H](c4ccc(Cl)cc4)[C@@](C)(N=C3S2)c5ccc(Cl)cc5)C(=O)N6CCN([C@H](C)C6)C(C)=O	LTZ	(5r,6s)-2-[((2s,5r)-2-{[(3r)-4-acetyl-3-methylpiperazin-1-yl]carbonyl}-5-ethylpyrrolidin-1-yl)carbonyl]-5,6-bis(4-chlorophenyl)-3-isopropyl-6-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole
[Lu+3]	LU	lutetium (iii) ion
CC(C)C[C@H](N[S](N)(=O)=O)C(O)=O	LU0	sulphamoil leucine
Cc1ncnc2n(cnc12)[C@@H]3O[C@@H](C[C@H]3O)\C=C\CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5	LU1	4'-fluoro-4,5-dihydroxy-n-{(2e)-3-[(2s,4r,5r)-4-hydroxy-5-(6-methyl-9h-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide
Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3	LU2	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-chromen-4-one
NCc1sccn1	LU3	1,3-thiazol-2-ylmethanamine
CC(=O)Nc1cc(NC(=O)c2occc2)cc(c1)C(=O)Nc3cccc4nnc(C)cc34	LU5	~{n}-[3-acetamido-5-[(3-methylcinnolin-5-yl)carbamoyl]phenyl]furan-2-carboxamide
N[C@@H](CCCNC(N)=N)C(=O)NCCCNCCCNCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O	LU7	n~1~-{5-[(3-{[3-(l-arginylamino)propyl]amino}propyl)amino]pentyl}-n~2~-[(2,4-dihydroxyphenyl)acetyl]-l-aspartamide
COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)C4CCN(C)CC4	LU8	4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine
CCCCCCCCCCC[C@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O[P]([O-])([O-])=O)[C@H](OC(=O)CCOC(=O)CCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@H](O[P]([O-])([O-])=O)[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCC	LU9	[(2r,3s,4r,5r,6r)-2-[[(2r,4r,5r,6r)-6-[(1r)-1,2-bis(oxidanyl)ethyl]-4-[(2r,4r,5r,6r)-6-[(1r)-1,2-bis(oxidanyl)ethyl]-2-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-carboxy-5-oxidanyl-oxan-2-yl]oxymethyl]-5-[[(3r)-3-dodecanoyloxytetradecanoyl]amino]-4-(3-nonanoyloxypropanoyloxy)-6-[[(2r,3s,4r,5r,6r)-3-oxidanyl-4-[(3s)-3-oxidanyltetradecanoyl]oxy-5-[[(3r)-3-oxidanyltridecanoyl]amino]-6-phosphonatooxy-oxan-2-yl]methoxy]oxan-3-yl] phosphate
CCC[C@@H]1OCC(=C1C(O)=O)CO	LUB	4-(hydroxymethyl)-2-propylfuran-3-carboxylic acid
Cc1ccncc1NC(=O)Cc2cc(Cl)cc(O[C@@H]3CC(=O)N3)c2	LUC	2-(3-chloro-5-{[(2r)-4-oxoazetidin-2-yl]oxy}phenyl)-n-(4-methylpyridin-3-yl)acetamide
NC1=NC2=C(N3[C@H](CN2)CN(C3=O)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1	LUD	n-{4-[(6ar)-3-amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9h)-yl]benzene-1-carbonyl}-l-glutamic acid
CN(C)Cc1cc(nn1C)c2ccnc(Nc3ccn4c(C)nc(c5oc(C)nn5)c4c3)n2	LUE	~{n}-[4-[5-[(dimethylamino)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-yl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)imidazo[1,5-a]pyridin-7-amine
C\C(CC\C=C(C)\CCC1=C(C)CCCC1(C)C)=C/CCC2=CC(=O)O[C@@H]2O	LUF	(5s)-4-[(3e,7e)-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxyfuran-2(5h)-one
NCCNc1oc(nn1)c2ccc(F)c(F)c2Nc3ccc(I)cc3F	LUG	n-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine
Cc1ncc(CO[P](O)(O)=O)c(\C=N/OC[C@@H]2NC(=O)[C@H](CON)NC2=O)c1O	LUH	[4-[(~{z})-[(2~{s},5~{s})-5-(azanyloxymethyl)-3,6-bis(oxidanylidene)piperazin-2-yl]methoxyiminomethyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
CC(C)CN1C(=O)c2ccc(OCC(N)=O)cc2C(=C1CN)c3ccccc3	LUI	2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenyl-1,2-dihydroisoquinolin-6-yl]oxy}acetamide
CCC[C@H]1[C@H](O)[C@@H](N)[C@H](O[C@@H]1CO)O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O	LUJ	(1r,2r,3s,4r,6s)-4,6-diamino-2-{[3-o-(2,6-diamino-2,6-dideoxy-beta-l-idopyranosyl)-beta-d-ribofuranosyl]oxy}-3-hydroxyc yclohexyl 2-amino-2,4-dideoxy-4-propyl-alpha-d-glucopyranoside
Cc1ncc(CO[P](O)(O)=O)c(\C=N/OC[C@H]2NC(=O)[C@@H](CON)NC2=O)c1O	LUK	[4-[(~{z})-[(2~{r},5~{r})-5-(azanyloxymethyl)-3,6-bis(oxidanylidene)piperazin-2-yl]methoxyiminomethyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
Cc1cc2nc3NC(=O)NC(=O)c3nc2cc1C	LUM	lumichrome
Fc1ccc2[nH]c(cc2c1)C(=O)N3C[C@]4(CCN(C4)[C@@H]5CCCNC5)c6ccccc36	LUN	(5-fluoro-1h-indol-2-yl)[(3r)-1'-[(3r)-piperidin-3-yl]spiro[indole-3,3'-pyrrolidin]-1(2h)-yl]methanone
COc1ccc(NC(=O)[C@H](C)NC2=Nc3n(ncc3C(=O)N2)c4ccccc4C)cc1	LUO	n-(4-methoxyphenyl)-n~2~-[1-(2-methylphenyl)-4-oxo-4,5-dihydro-1h-pyrazolo[3,4-d]pyrimidin-6-yl]-l-alaninamide
FC(F)(F)CCCN[C@H]1CC[C@@H](CC1)C[S](=O)(=O)N2CC[C@@H](CC2)NC(=O)c3cc(on3)C4CC4	LUP	5-cyclopropyl-n-{1-[({trans-4-[(4,4,4-trifluorobutyl)amino]cyclohexyl}methyl)sulfonyl]piperidin-4-yl}-1,2-oxazole-3-carboxamide
NC(=O)CNCC[S](O)(=O)=O	LUQ	n-(2-acetamido)-2-aminoethanesulfonic acid
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1	LUR	{2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid
CC[C@H]1CC[C@@H](CC1)N2CCOCC2	LUS	4-(4-ethylcyclohexyl)morpholine
CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)\C=C\C=C(C)\C=C\[C@H]2C(=C[C@H](O)CC2(C)C)C	LUT	(3r,3'r,6s)-4,5-didehydro-5,6-dihydro-beta,beta-carotene-3,3'-diol
NCc1ccc2[nH]ccc2c1	LUU	1~{h}-indol-5-ylmethanamine
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNC(=O)c3c(cccc3c4ccccc4)c5ccccc5	LUV	(3as,4s,6ar)-2-oxo-hexahydro-1h-thieno[3,4-d]imidazolidin-4-yl]-n-{2-[(2,6-diphenylphenyl)formamido]ethyl}pentanamide
Oc1nc(ncc1C(=O)NCc2ccc(Oc3ccccc3)cc2)n4cccn4	LUW	4-oxidanyl-~{n}-[(4-phenoxyphenyl)methyl]-2-pyrazol-1-yl-pyrimidine-5-carboxamide
C[C@@H](CCCC[C@@H](C)CCC[C@@H](C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)CCC[C@@H](C)CC[C@H]2C(=C[C@@H](O)CC2(C)C)C	LUX	(3r,3'r,6's,9r,9'r,13r,13's)-4',5'-didehydro-5',6',7',8',9,9',10,10',11,11',12,12',13,13',14,14',15,15'-octadecahydro-beta,beta-carotene-3,3'-diol
C(Cc1ccccc1)Nc2[nH]c3ccccc3n2	LUY	~{n}-(2-phenylethyl)-1~{h}-benzimidazol-2-amine
O=C1NC(=O)c2nccnc2N1	LUZ	pteridine-2,4(1h,3h)-dione
O[C@@H]([C@@H](Cc1ccccc1)NC(=O)c2ccccc2)C(=O)NCc3sccn3	LV0	~{n}-[(2~{r},3~{s})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide
Oc1cccc(NC(=O)Nc2ccc(F)cc2)c1	LV1	1-(4-fluorophenyl)-3-(3-hydroxyphenyl)urea
CN(C)C1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	LV2	[(2~{r},3~{s},4~{r},5~{r})-5-[4-(dimethylamino)-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
NC(=S)Nc1ccccc1OC(F)(F)F	LV4	1-[2-(trifluoromethyloxy)phenyl]thiourea
Nc1ccc(Cl)c(Cl)c1	LV5	3,4-dichloroaniline
CC(=O)Nc1ccccc1C(=O)NN	LV7	~{n}-[2-(aminocarbamoyl)phenyl]ethanamide
CC(=O)NC[C@H](N)C(O)=O	LV8	(2~{s})-3-acetamido-2-azanyl-propanoic acid
O=C(Nc1cccnc1)NC2(CCOCC2)Cc3ccccc3	LV9	n-(4-benzyloxan-4-yl)-n'-(pyridin-3-yl)urea
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12	LVA	(3r,5r)-7-((1r,2r,6s,8r,8as)-2,6-dimethyl-8-{[(2r)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)-3,5-dihydroxyheptanoic acid
Cc1ccc(cc1)C(=O)c2ccc(O)c(c2)[N+]([O-])=O	LVB	3-deoxytolcapone
CC(=O)Cc1ccc(cc1)C(O)=O	LVC	4-(2-oxopropyl)benzoic acid
NC(=O)NOCc1ccccc1	LVD	1-phenylmethoxyurea
COc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2ccc(C)cc2	LVE	3-o-methyltolcapone
Clc1ccc2[nH]cc(CC#N)c2c1	LVF	2-(5-chloranyl-1h-indol-3-yl)ethanenitrile
N[C@@H](C=C)C(O)=O	LVG	l-vinylglycine
C[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)(N1CC(C)(C)F)c4c(F)cc(/C=C/C(O)=O)cc4F	LVH	(~{e})-3-[3,5-bis(fluoranyl)-4-[(1~{r},3~{r})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{h}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc3cc(C(=O)NCC(F)(F)F)c(OCC(C)(C)O)cc13	LVJ	2-[[2,6-bis(chloranyl)-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]amino]-1-methyl-6-(2-methyl-2-oxidanyl-propoxy)-n-[2,2,2-tris(fluoranyl)ethyl]benzimidazole-5-carboxamide
CCC(=O)c1ccc(cc1)C(O)=O	LVK	4-propanoylbenzoic acid
FC(F)(F)c1ccc2[nH]cc(CC#N)c2c1	LVL	2-[5-(trifluoromethyl)-1h-indol-3-yl]ethanenitrile
Cc1ccncc1NC(=O)CC2CC3(CC3)C2	LVM	n-(4-methylpyridin-3-yl)-2-(spiro[2.3]hexan-5-yl)acetamide
C[C@H](C=O)[C@H](N)C(O)=O	LVN	(3s)-4-oxo-l-valine
CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O	LVO	5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-o-methyl-9-o-octanoyl-d-glycero-d-galacto-non-2-enonic acid
Fc1ccccc1NNC(=O)c2oncc2	LVP	~{n}'-(2-fluorophenyl)-1,2-oxazole-5-carbohydrazide
C[As-](C)(O)OC1=[O+][Na]2345OC(=O)C[O+]2c6c7Cc8cc(cc(Cc9cc(cc(Cc%10cc(cc(Cc6cc(c7)[S](O)(=O)=O)c%10[O+]3CC(O)=O)[S](O)(=O)=O)c9[O+]4C1)[S](O)(=O)=O)c8[O+]5CC(O)=O)[S](O)(=O)=O	LVQ	octa-anionic calixarene
NCCNc1ccc(NCCNCC[C@H](O)[C@@H](O)CO[P](O)(O)=O)c2C(=O)c3cnccc3C(=O)c12	LVR	1-{[2-({6-[(2-aminoethyl)amino]-5,10-dioxo-5,10-dihydrobenzo[g]isoquinolin-9-yl}amino)ethyl]amino}-1,2-dideoxy-5-o-(dihydroxyphosphanyl)-l-threo-pentitol
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O)\C=C/[S](C)(=O)=O	LVS	4-iodo-3-nitrophenyl acetyl-leucinyl-leucinyl-leucinyl-vinylsulfone
OC(=O)COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5OCC(O)=O)[S](O)(=O)=O)c4OCC(O)=O)[S](O)(=O)=O)c3OCC(O)=O)[S](O)(=O)=O	LVT	octa-anionic calix[4]arene
Brc1cc2[nH]nc(CC#N)c2cc1Br	LVU	2-[5,6-bis(bromanyl)-1h-indazol-3-yl]ethanenitrile
Cc1ccc(CN2CC[S](=O)(=O)CC2)cc1	LVV	4-[(4-methylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
O[C@@H](C[SeH])COCC=C	LVW	(2~{r})-1-prop-2-enoxy-3-selanyl-propan-2-ol
COC[C@@H](NC(=O)[C@@H]1CCCC(F)(F)C1)C(=O)N[C@H](Cc2ccccc2)[C@H](O)C(=O)NCc3sccn3	LVX	(1~{r})-3,3-bis(fluoranyl)-~{n}-[(2~{r})-3-methoxy-1-oxidanylidene-1-[[(2~{r},3~{s})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]amino]propan-2-yl]cyclohexane-1-carboxamide
Nc1cccc2C(=O)N(Cc12)[C@H]3CCC(=O)NC3=O	LVY	s-lenalidomide
CC(C)O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O	LVZ	propan-2-yl 2-deoxy-6-o-sulfo-2-(sulfoamino)-alpha-d-glucopyranoside
Fc1cccc(c1)C(=O)N[C@@H]2C[C@H](c3[nH]nnn3)c4ccccc24	LW0	3-fluoro-n-[(1r,3s)-3-(1h-tetrazol-5-yl)-2,3-dihydro-1h-inden-1-yl]benzamide
O=Cc1sccc1	LW1	thiophene-2-carbaldehyde
CC(=O)[C@@H](O)[C@H](O)c1sccc1	LW2	(3s,4s)-3,4-dihydroxy-4-(thiophen-2-yl)butan-2-one
Clc1cc2[nH]nc(CC#N)c2cc1Br	LW3	2-(5-bromanyl-6-chloranyl-1h-indazol-3-yl)ethanenitrile
CN1CCN(CC1)c2nc3ccccc3c(n2)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56	LW4	3-(1h-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1h-pyrrole-2,5-dione
C[C@H](Oc1cc(cc(F)c1NC(C)=O)C(=O)N[C@H]2CC[C@H](O)CC2)c3ccccc3	LW5	4-acetamido-3-fluoranyl-~{n}-(4-oxidanylcyclohexyl)-5-[(1~{s})-1-phenylethoxy]benzamide
O=Cc1cccc2[nH]ccc12	LW6	1h-indole-4-carbaldehyde
C1Cc2ccccc2C(=N1)CCc3ccccc3	LW7	1-(2-phenylethyl)-3,4-dihydroisoquinoline
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(O)=O	LW8	trimethyl-[(2s)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium
CCCCC(CC)CC	LW9	3-ethylheptane
NC(=O)c1ccc(NC(=O)[C@@H]2CCCO2)cc1	LWA	(2~{s})-~{n}-(4-aminocarbonylphenyl)oxolane-2-carboxamide
COCc1nc2cnc3cc(c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c5ccccc5)c6c(C)onc6C	LWB	4-[2-(methoxymethyl)-1-[(1~{r})-1-phenylethyl]-8-[[(3~{s})-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
O=C(Nc1ccc2ncccc2c1)c3ccccc3	LWD	~{n}-quinolin-6-ylbenzamide
CC(C)[C@H]1CC[C@H](C)CC1=O	LWE	(+)-menthone
OC(=O)[C@@H]1CCCC(F)(F)C1	LWF	(1~{r})-3,3-bis(fluoranyl)cyclohexane-1-carboxylic acid
Clc1ccc(Cl)c2c1sc3C(=O)NC=Nc23	LWG	6,9-dichloro[1]benzothieno[3,2-d]pyrimidin-4(3h)-one
Oc1ccc(cc1c2nc(N[C@H]3CCNC3)c4ccccc4n2)c5[nH]ncc5	LWH	4-(1h-pyrazol-5-yl)-2-{4-[(3s)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol
NCc1ccccc1C[C@H](N)C(O)=O	LWI	2-(aminomethyl)-l-phenylalanine
Cc1[nH]c2cc(ccc2n1)n3ncc(c3N)C(=O)c4[nH]c5ccccc5c4	LWJ	[5-amino-1-(2-methyl-1h-benzimidazol-6-yl)-1h-pyrazol-4-yl](1h-indol-2-yl)methanone
O=C1CC[C@H](N2Cc3cc(ccc3C2=O)C4CCN(CC4)Cc5ccccc5)C(=O)N1	LWK	(3s)-3-[5-(1-benzylpiperidin-4-yl)-1-oxo-1,3-dihydro-2h-isoindol-2-yl]piperidine-2,6-dione
C[N+](C)(C)CC(=O)N/N=C/c1ccccn1	LWL	n,n,n-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium
NC1=NC(=C(NC=O)C(=O)N1)N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2	LWM	[(1r,2s,4r)-4-{[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]amino}-2-hydroxycyclopentyl]methyl dihydrogen phosphate
COC(=O)CNc1nc(Nc2ccc(F)c(F)c2)nc3n(C)ncc13	LWN	methyl 2-[[6-[[3,4-bis(fluoranyl)phenyl]amino]-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanoate
CNc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34	LWO	2-(1h-benzotriazol-1-yl)-n-[4-(methylamino)phenyl]-n-[(thiophen-3-yl)methyl]acetamide
C[n+]1cc(NC(=O)c2cccc(n2)C(=O)Nc3cc4ccccc4[n+](C)c3)cc5ccccc15	LWQ	~{n}2,~{n}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide
CCO\N=C/1C[C@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]3(O)O[C@@H](CC[C@H]3C)C[C@H](OC)C(=C\C=C\C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(=C/[C@H]/1C)C)\C)[C@H](C)C[C@@H]4CC[C@@H](O)[C@@H](C4)OC	LWR	(3s,5z,6r,7e,9r,10r,12r,14s,15e,17e,19e,21s,23s,26r,27r,30r,34as)-5-(ethoxyimino)-9,27-dihydroxy-3-{(2r)-1-[(1s,3r,4r)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3h-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4h,31h)-tetrone
Cn1cccc1c2cc(F)c3NC(=O)C(C)(C)c3c2	LWS	7-fluoranyl-3,3-dimethyl-5-(1-methylpyrrol-2-yl)-1h-indol-2-one
N[S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CCC[C@@H]3c2c1)c4ccccc4Cl	LWT	4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3h-cyclopenta[c]quinoline-8-sulfonamide
OC(O)c1cc(CNNC(=O)C[n+]2ccccc2)nc(n1)c3ccccc3	LWU	1-(2-(2-((6-(dihydroxymethyl)-2-phenylpyrimidin-4-yl)methylene)hydrazineyl)-2-oxoethyl)pyridin-1-ium
Nc1ccccc1N2CCOCC2	LWV	2-morpholin-4-ylaniline
O=C(NCc1ccc(cc1)[S](=O)(=O)c2ccccc2)c3[nH]c4ccncc4c3	LWW	n-(4-(phenylsulfonyl)benzyl)-1h-pyrrolo[3,2-c]pyridine-2-carboxamide
CN1CCN(CC1)c2ccc(Nc3ncc4C=C(C(=O)N(C[C@@H]5CCCO5)c4n3)c6ccccc6Br)cc2C	LWX	6-(2-bromophenyl)-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[[(2s)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
C[P](O)(=O)N1CCC[C@H]1C(O)=O	LWY	1-[(r)-hydroxy(methyl)phosphoryl]-l-proline
SC(S)CC(=O)NCc1c[nH]nn1	LWZ	3,3-bis(sulfanyl)-~{n}-(1~{h}-1,2,3-triazol-4-ylmethyl)propanamide
C[C@@H](Nc1nc(N)nc(n1)c2ccc(C[C@H](N)C(O)=O)cc2)c3ccc4ccccc4c3	LX0	4-(4-amino-6-{[(1r)-1-naphthalen-2-ylethyl]amino}-1,3,5-triazin-2-yl)-l-phenylalanine
C[C@@H](O)[C@H](O)[C@@H](O)CO[P](O)(O)=O	LX1	l-xylulose 5-phosphate
OC(=O)Cn1ccc2c(OCCCN(CC(c3ccccc3)c4ccccc4)Cc5cccc(c5Cl)C(F)(F)F)cccc12	LX2	[4-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)-1h-indol-1-yl]acetic acid
CCCC\C(=C/C=C\1C[C@@H](O)C[C@H](O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2	LX3	(1~{r},3~{s},5~{z})-4-methylidene-5-[(~{e})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hept-2-enylidene]cyclohexane-1,3-diol
O=C1CN(CCN1)C(=O)C2CCCC2	LX4	4-cyclopentylcarbonylpiperazin-2-one
OC[C@H]1[C@H](O)[C@@H](O)C[C@@H]1O[S](O)(=O)=O	LX5	[(1~{s},2~{s},3~{s},4~{s})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl] hydrogen sulfate
Nc1sc2CCCCc2c1C#N	LX6	2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
NC(=S)Nc1ccc(OC(F)(F)F)cc1	LX7	1-[4-(trifluoromethyloxy)phenyl]thiourea
CC(=O)OC(C)(C)[C@@H]1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C	LX8	2-[(2s)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydro-7h-furo[3,2-g]chromen-2-yl]propan-2-yl acetate
Nc1nn(cc1c2ccc3C(=O)NCCc3c2)c4cccc(c4)c5ccc6cc[nH]c6c5	LX9	6-{3-amino-1-[3-(1h-indol-6-yl)phenyl]-1h-pyrazol-4-yl}-3,4-dihydroisoquinolin-1(2h)-one
COCC(=O)NCc1[nH]c2ccccc2n1	LXA	~{n}-(1~{h}-benzimidazol-2-ylmethyl)-2-methoxy-ethanamide
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@H]1O	LXB	2-acetamido-2-deoxy-beta-d-gulopyranose
O[C@H]1CO[C@H](O)[C@@H](O)[C@@H]1O	LXC	beta-l-xylopyranose
C[C@H]1CN(C)CCN1c2cc(cc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45)N6CCN(CC6)C(=O)C=C	LXD	(4~{s})-2-azanyl-4-[3-[6-[(2~{s})-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{h}-1-benzothiophene-3-carbonitrile
[NH3+][C@H]1C[C@H](O)[C@@H](O)[C@@H]1CO	LXE	[(1~{s},2~{s},3~{s},4~{s})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl]azanium
CC(=O)Nc1sc2cccc(c2n1)[S](=O)(=O)NCCc3ccccc3	LXF	n-{4-[(2-phenylethyl)sulfamoyl]-1,3-benzothiazol-2-yl}acetamide
CN(C)CC1=Nc2c(sc3ccc(/C=C/C4CC4)cc23)C(=O)N1	LXG	8-[(e)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][1]benzothieno[3,2-d]pyrimidin-4(3h)-one
COC(=O)[C@@H](C)c1ccccc1	LXH	methyl (2~{s})-2-phenylpropanoate
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](S)(=O)n4ccnc4N)[C@@H](O)[C@H]3O	LXI	5'-o-[(r)-(2-amino-1h-imidazol-1-yl)(sulfanyl)phosphoryl]guanosine
O=C1NC[C@H]2C=CN(CC[C@H]12)C(=O)c3ccccc3	LXJ	(3~{a}~{s},8~{a}~{s})-6-(phenylcarbonyl)-2,3,3~{a},7,8,8~{a}-hexahydropyrrolo[3,4-d]azepin-1-one
CC1(C)CCCc2sc(N)c(C#N)c12	LXK	2-azanyl-4,4-dimethyl-6,7-dihydro-5~{h}-1-benzothiophene-3-carbonitrile
CCC[C@H](Nc1nc(ncc1C)c2ccc(NC(=O)NCC)c(OC)c2)c3cccnc3	LXL	1-ethyl-3-[2-methoxy-4-(5-methyl-4-{[(1s)-1-(pyridin-3-yl)butyl]amino}pyrimidin-2-yl)phenyl]urea
OC[C@@H]1CN([C@@H]2[C@H]1Oc3ccccc23)C(=O)c4ccccc4	LXM	[(3~{s},3~{a}~{s},8~{b}~{s})-3-(hydroxymethyl)-2,3,3~{a},8~{b}-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-phenyl-methanone
O=C1NC(=O)C(=O)C(=O)N1	LXN	alloxan
OC(=O)CCCNc1ccncc1	LXO	4-(pyridin-4-ylamino)butanoic acid
OC[C@@H](O)[C@H](O)[C@@H](O)CO[P](O)(O)=O	LXP	l-xylitol 5-phosphate
CC(=O)N1CC[C@H](C1)C(O)=O	LXQ	(3~{r})-1-ethanoylpyrrolidine-3-carboxylic acid
Nc1nccn1[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	LXR	5'-o-[(s)-(2-amino-1h-imidazol-1-yl)(hydroxy)phosphoryl]adenosine
CCN1C(=O)CN([C@H]2[C@H](O)[C@@H]3O[C@H]2c4ccccc34)C1=O	LXS	3-ethyl-1-[(1~{r},8~{s},9~{s},10~{s})-10-oxidanyl-11-oxatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-9-yl]imidazolidine-2,4-dione
Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc3ccccc3)NC(=O)[C@@H](N)CCc4ccccc4)cc1	LXT	(2s)-2-amino-n-[(1s)-1-({(1s)-1-[(4-methylbenzyl)carbamoyl]-3-phenylpropyl}carbamoyl)-3-phenylpropyl]-4-phenylbutanamide
C[C@@]1(CCCc2sc(N)c(C#N)c12)c3onc(n3)c4ccc(N)cc4	LXU	(4~{s})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{h}-1-benzothiophene-3-carbonitrile
C[C@H]1C[C@H](CN1C=N)N[S](=O)(=O)c2cc(Br)ccc2Br	LXV	2,5-dibromo-n-{(3r,5s)-1-[(z)-iminomethyl]-5-methylpyrrolidin-3-yl}benzenesulfonamide
N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4ccncc4	LXW	(2~{s})-1-[(2~{r})-2-azanyl-3,3-diphenyl-propanoyl]-~{n}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
[nH]1ncc2cc(cnc12)c3ccc4nccc(c5ccncc5)c4c3	LXX	6-(1h-pyrazolo[3,4-b]pyridin-5-yl)-4-pyridin-4-ylquinoline
C[C@H]1[C@H](F)C[C@H](N1[S](=O)(=O)c2ccc(F)cc2)C(=O)NCc3cc(ncc3C(F)(F)F)c4cnc(nc4)C(F)(F)F	LXY	(4r,5s)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-n-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-l-prolinamide
CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@H]1O	LXZ	2-acetamido-2-deoxy-alpha-d-idopyranose
C[C@H](N)[P](O)(=O)C[C@H](C)C(O)=O	LY0	(2r)-3-[(r)-[(1r)-1-aminoethyl](hydroxy)phosphoryl]-2-methylpropanoic acid
Clc1ccc2CCCNCc2c1Cl	LY1	8,9-dichloro-2,3,4,5-tetrahydro-1h-benzo[c]azepine
O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4	LY2	2-morpholin-4-yl-7-phenyl-4h-chromen-4-one
NC1=Nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCc4n[nH]nn4)C(O)=O)c2C(=O)N1	LY3	2-{4-[2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoylamino}-4-(2h-tetrazol-5-yl)-butyric acid
CN(C)C[C@@H]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5cn(CCO1)c6ccccc56	LY4	(9r)-9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-9h,18h-5,21:12,17-dimethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadia zacyclohexadecine-18,20-dione
OC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)CN3CC(F)(F)C[C@H]3C(O)=O	LY5	(3s,4ar,6s,8ar)-6-{[(2s)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl}decahydroisoquinoline-3-carboxylic acid
CC(C)[S](=O)(=O)NC[C@@H](C)c1ccc(cc1)c2ccc(cc2)C#N	LY7	n-[(2s)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide
COC(=O)[C@H](C)c1ccccc1	LY8	methyl (2~{r})-2-phenylpropanoate
O[C@@H]([C@@H](O)C(O)=O)[C@@H](O)C(O)=O	LY9	l-arabinaric acid
NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2N1	LYA	2-{4-[2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoylamino}-pentanedioic acid
NC1=Nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)c2C(=O)N1	LYB	2-{4-[4-(4-{4-[2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoylamino}-4-carboxy-butyrylamin o)-4-carboxy-butyrylamino}-pentanedioic acid
CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C	LYC	lycopene
CC(C)[C@H](NC(=O)c1ccc(CCc2c[nH]c3N=C(N)NC(=O)c23)cc1)C(O)=O	LYD	2-{4-[2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoylamino}-3-methyl-butyric acid
Oc1c(Br)cc(cc1Br)C(=C2C=C(Br)C(=O)C(=C2)Br)c3ccccc3[S](O)(=O)=O	LYE	bromophenol blue
N[C@@H](CCCCN=C(C[C@@H](O)CCC(O)=O)C(O)=O)C(O)=O	LYF	(2e,4s)-2-{[(5s)-5-amino-5-carboxypentyl]imino}-4-hydroxyheptanedioic acid
O[C@H]1CCN(C1)CC2=Nc3c(sc4ccc(Cl)cc34)C(=O)N2	LYG	8-chloro-2-{[(3s)-3-hydroxypyrrolidin-1-yl]methyl}[1]benzothieno[3,2-d]pyrimidin-4(3h)-one
NCC/C=C/[C@H](N)C(O)=O	LYH	3,4 ene-lysine
CCCCCCCCCCCCCCCCCCOC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C/C=C\C\C=C/C\C=C/CCCCC	LYI	[(2~{r})-1-octadecoxy-3-[oxidanyl-[(2~{r},3~{r},5~{s},6~{r})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (5~{z},8~{z},11~{z},14~{z})-icosa-5,8,11,14-tetraenoate
NCCCC[C@H](N)CO	LYJ	(2s)-2,6-diaminohexan-1-ol
NCCCC[C@H](N)C(O)O	LYK	(2s)-2,6-diaminohexane-1,1-diol
Cc1cccc(CC=C)c1O	LYL	2-allyl-6-methyl-phenol
CC(=O)[C@@H](N)CCCCN	LYM	deoxy-methyl-lysine
N[C@@H](CCCC[NH3+])C(N)=O	LYN	2,6-diamino-hexanoic acid amide
NCC[C@H](O)C[C@H](N)C(O)=O	LYO	4-hydroxy-lysine
CCCN(C)CCCC[C@H](N)C(O)=O	LYP	n~6~-methyl-n~6~-propyl-l-lysine
N[S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CCC[C@@H]3c2c1)c4ccc(O)cc4Cl	LYQ	(3~{a}~{r},4~{s},9~{b}~{s})-4-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,5,9~{b}-hexahydro-1~{h}-cyclopenta[c]quinoline-8-sulfonamide
CC1=C(\C=C\C(C)=C\C=C/C(C)=C/CNCCCC[C@H](N)C(O)=O)C(C)(C)CCC1	LYR	n~6~-[(2z,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenyl]lysine
N[C@@H](CCCC[NH3+])C(O)=O	LYS	lysine
[NH3+]CCCC[C@H]([NH-])C([O-])=O	LYS_LEO2	l-lysine c-terminal deprotonated fragment
[NH3+]CCCC[C@H]([NH-])C(O)=O	LYS_LEO2H	l-lysine c-terminal protonated fragment
NCCCC[C@H]([NH-])C(O)=O	LYS_LEO2H_DHZ3	l-lysine-c-terminal protonated fragment/with side chain deprotonated nz
NCCCC[C@H]([NH-])C([O-])=O	LYS_LEO2_DHZ3	l-lysine-c-terminal deprotonated fragment/with side chain deprotonated nz
N[C@@H](CCCC[NH3+])C(O)=O	LYS_LFOH	l-lysine free neutral
NCCCC[C@H](N)C(O)=O	LYS_LFOH_DHZ3	l-lysine-free neutral/with side chain deprotonated nz
[NH3+]CCCC[C@H]([NH3+])C([O-])=O	LYS_LFZW	l-lysine free zwitterion
NCCCC[C@H]([NH3+])C([O-])=O	LYS_LFZW_DHZ3	l-lysine-free zwitterion/with side chain deprotonated nz
[NH3+]CCCC[C@H]([NH-])[C-]=O	LYS_LL	l-lysine-linking embedded fragment
NCCCC[C@H]([NH-])[C-]=O	LYS_LL_DHZ3	l-lysine-linking embedded fragment/with side chain deprotonated nz
[NH3+]CCCC[C@H]([NH3+])[C-]=O	LYS_LSN3	l-lysine n-terminal protonated fragment
NCCCC[C@H]([NH3+])[C-]=O	LYS_LSN3_DHZ3	l-lysine-n-terminal protonated fragment/with side chain deprotonated nz
CCCCN	LYT	butylamine
CC(C)CCCNCCCC[C@H](N)C(O)=O	LYU	n~6~-(4-methylpentyl)-l-lysine
N[C@@H](CCNC(=O)CNC(=O)[C@@H](N)CO[P](O)(O)=O)C(O)=O	LYV	o-phosphono-l-seryl-n-[(3s)-3-amino-3-carboxypropyl]glycinamide
CCCC[C@H](N)C=O	LYW	1-amino-1-carbonyl pentane
C[C@H](SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(=O)NCCCC[C@H](N)C(O)=O	LYX	n''-(2-coenzyme a)-propanoyl-lysine
O[C@@H]1COC[C@@H](O)[C@@H]1O	LYY	1,5-anhydro-d-arabinitol
NC[C@H](O)CC[C@H](N)C(O)=O	LYZ	5-hydroxylysine
C[C@@H]1O[C@@H](OCc2cnnn2CC=O)[C@@H](O)[C@H](O)[C@@H]1O	LZ0	[1-(2-oxoethyl)-1h-1,2,3-triazol-5-yl]methyl 6-deoxy-alpha-l-galactopyranoside
[nH]1ncc2ccccc12	LZ1	1h-indazole
N[S](=O)(=O)c1cccc2c(O)cccc12	LZ2	5-hydroxynaphthalene-1-sulfonamide
N[S](=O)(=O)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1	LZ3	n-(4-sulfamoylphenyl)-1h-indazole-3-carboxamide
N[S](=O)(=O)c1ccc(Nc2cncc(Cl)n2)cc1	LZ4	4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide
O=C(Nc1ccccc1)c2cc[nH]n2	LZ5	n-phenyl-1h-pyrazole-3-carboxamide
N[C@@H](CCC(=O)N[C@@H](CSCCN(CCCl)c1ccc(CCCC(O)=O)cc1)C(=O)NCC(O)=O)C(O)=O	LZ6	l-gamma-glutamyl-s-(2-{[4-(3-carboxypropyl)phenyl](2-chloroethyl)amino}ethyl)-l-cysteinylglycine
CC(=O)Nc1c[nH]nc1C(=O)Nc2ccc(F)cc2	LZ7	4-(acetylamino)-n-(4-fluorophenyl)-1h-pyrazole-3-carboxamide
Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c3ccccc3)cc1	LZ8	n-(4-fluorophenyl)-4-[(phenylcarbonyl)amino]-1h-pyrazole-3-carboxamide
Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c3c(F)cccc3F)cc1	LZ9	{[(2,6-difluorophenyl)carbonyl]amino}-n-(4-fluorophenyl)-1h-pyrazole-3-carboxamide
Fc1cccc(F)c1C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3	LZA	{[(2,6-difluorophenyl)carbonyl]amino}-n-piperidin-4-yl-1h-pyrazole-3-carboxamide
CC(C)Nc1cc(Cl)nc2n1ncc2C#N	LZB	5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CC(C)Nc1cc(N[C@H]2CC[C@H](N)CC2)nc3n1ncc3C#N	LZC	5-[(4-aminocyclohexyl)amino]-7-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Fc1cccc(F)c1C(=O)Nc2c[nH]nc2C(=O)N[C@H]3CCCNC3	LZD	4-{[(2,6-difluorophenyl)carbonyl]amino}-n-[(3s)-piperidin-3-yl]-1h-pyrazole-3-carboxamide
Clc1cccc(Cl)c1C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3	LZE	4-{[(2,6-dichlorophenyl)carbonyl]amino}-n-piperidin-4-yl-1h-pyrazole-3-carboxamide
CO[C@H]1CN(C[C@@H]1NC(=O)c2sc(Cl)cc2)CC(=O)Nc3ccc(cc3F)N4C=CC=CC4=O	LZF	5-chloro-n-[(3s,4s)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2h)-yl)phenyl]amino}-2-oxoethyl)-4-methoxypyrrolidin-3-yl]thiophene-2-carboxamide
F[C@H]1CN(C[C@@H]1NC(=O)c2sc(Cl)cc2)CC(=O)Nc3ccc(cc3F)N4C=CC=CC4=O	LZG	5-chloro-thiophene-2-carboxylic acid ((3s,4s)-4-fluoro-1-{[2-fluoro-4-(2-oxo-2h-pyridin-1-yl)-phenylcarbamoyl]-methyl}-pyrrolidin-3-yl)-amide
OC[C@@H]1C[C@H](CN1CC(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)NC(=O)c4sc(Cl)cc4	LZH	5-chloro-thiophene-2-carboxylic acid ((3r,5s)-1-{[2-fluoro-4-(2-oxo-pyridin-1-yl)-phenylcarbamoyl]-methyl}-5-hydroxymethyl-pyrrolidin-3-yl)-amide
Fc1cc(ccc1NC(=O)CN2C[C@@H](C[C@H]2C(=O)NCC3CC3)NC(=O)c4sc(Cl)cc4)N5C=CC=CC5=O	LZI	(4r)-4-{[(5-chlorothiophen-2-yl)carbonyl]amino}-n-(cyclopropylmethyl)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2h)-yl)phenyl]amino}-2-oxoethyl)-l-prolinamide
Nc1ncc2cc(c(N)nc2n1)c3c(Br)cccc3Br	LZJ	6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
COc1cccc(OC)c1c2cc3cnc(N)nc3nc2N	LZK	6-(2,6-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
Nc1ncc2cc(c3ccccc3)c(nc2n1)N4CC=CC4	LZL	7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimidin-2-amine
N#Cc1cnn2cccnc12	LZM	pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3nccc(c4ncn(C)n4)c3OC	LZN	6-[(cyclopropanecarbonyl)amino]-4-{[(4m)-3-methoxy-4-(1-methyl-1h-1,2,4-triazol-3-yl)pyridin-2-yl]amino}-n-methylpyridazine-3-carboxamide
OC(=O)CCCCc1sc(cc1)c2cccc(O)c2	LZO	5-(5-(3-hydroxyphenyl)thiophen-2-yl)pentanoic acid
O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(=O)N3CCN(CC3)C(=O)C(=O)CC(=O)c4cccc(OCc5ccccc5)c4	LZP	4,4'-piperazine-1,4-diylbis{1-[3-(benzyloxy)phenyl]-4-oxobutane-1,3-dione}
OC(=O)C(=O)CC(=O)c1cccc(c1)N(Cc2ccccc2)Cc3ccccc3	LZQ	4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid
COc1cc2N=C(NC(=O)c2cc1OCC3C=C3)N4CCC5=C(C4)C=CN(CC6CC6)C5=O	LZR	6-(cycloprop-2-en-1-ylmethoxy)-2-[6-(cyclopropylmethyl)-5-oxo-3,4,5,6-tetrahydro-2,6-naphthyridin-2(1h)-yl]-7-methoxyquinazolin-4(3h)-one
COc1cc2nc(nc(N[S](=O)(=O)CC(F)(F)F)c2cc1OCC3CC3)N4CCC5=C(C4)C=CN(CC(C)C)C5=O	LZS	n-{6-(cyclopropylmethoxy)-7-methoxy-2-[6-(2-methylpropyl)-5-oxo-3,4,5,6-tetrahydro-2,6-naphthyridin-2(1h)-yl]quinazolin-4-yl}-2,2,2-trifluoroethanesulfonamide
COc1ccc2C(=O)C[C@@H](CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4ccc(C)cc4)c2c1	LZT	n~2~-{[(1s)-6-methoxy-3-oxo-2,3-dihydro-1h-inden-1-yl]acetyl}-n-{(1s)-1-[(4-methylbenzyl)carbamoyl]-3-phenylpropyl}-l-threoninamide
CSc1ccc2Sc3ccccc3N(CC[C@@H]4CCCCN4C)c2c1	LZU	10-{2-[(2s)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10h-phenothiazine
CCOC(=O)[C@@H]1CN2N(CCC2=O)C13CCCC3	LZV	ethyl (6~{r})-3-oxidanylidenespiro[1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-7,1'-cyclopentane]-6-carboxylate
N[S](=O)(=O)c1ccc2N[C@H](C3=C(CCC3)c2c1)c4ccc(O)cc4	LZW	(4~{s})-4-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{h}-cyclopenta[c]quinoline-8-sulfonamide
C[S](=O)(=O)NCC[C@@H](C(=O)Nc1cccnc1)c2ccccc2	LZX	(2r)-4-[(methanesulfonyl)amino]-2-phenyl-n-(pyridin-3-yl)butanamide
CN1Cc2cc(F)ccc2NCCC1=O	LZY	8-fluoranyl-5-methyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	LZZ	(3alpha,8alpha)-3,17-dihydroxypregn-5-en-20-one
CC[C@@H](CO)NC(=O)CCC1=Nc2ccccc2C(=O)N1	M00	n-[(2s)-1-hydroxybutan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
NCC1CCN(CC1)c2ncnc3[nH]cnc23	M01	1-[1-(9h-purin-6-yl)piperidin-4-yl]methanamine
NC1CCN(CC1)c2ncnc3[nH]cnc23	M02	1-(9h-purin-6-yl)piperidin-4-amine
NCC1(CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4	M03	1-[4-(4-chlorophenyl)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
NCC1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4	M04	1-[4-(4-chlorobenzyl)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
[NH3+]C1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4	M05	4-(4-chlorobenzyl)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
CC1=C(Oc2cc(Cl)cc(c2)C#N)C(=O)N(Cc3[nH]nc4ncccc34)C=C1	M06	3-chloro-5-{[4-methyl-2-oxo-1-(2h-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile
COc1ccc(cc1)C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O	M07	(5r,7r,8s,9s,10r)-7-(hydroxymethyl)-3-(4-methoxyphenyl)-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol
OC[C@H]1O[C@@]2(CC(=NO2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O	M08	(5r,7r,8s,9s,10r)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol
OC[C@H]1O[C@@]2(C[C@H](NO2)c3ccc(cc3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O	M09	(3s,5r,7r,8s,9s,10r)-7-(hydroxymethyl)-3-(4-nitrophenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
CCCCc1nc2c(N)nc3ccccc3c2n1Cc4cccc(CN)c4	M0A	1-[[3-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine
CC(C)Oc1nn(c(C)c1Oc2c(F)cccc2F)c3ncc(cc3F)C4CC4	M0B	2-[4-[2,6-bis(fluoranyl)phenoxy]-5-methyl-3-propan-2-yloxy-pyrazol-1-yl]-5-cyclopropyl-3-fluoranyl-pyridine
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)N4CCC4)C2(C)C	M0C	(1r,2s,5s)-n-{(2s,3r)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
NC(=O)CN1C[C@H](O)[C@H]2C[C@@H]1Cc3c2[nH]c4ccccc34	M0D	2-[(2r,5r,6s)-5-hydroxy-1,2,4,5,6,7-hexahydro-3h-2,6-methanoazocino[5,4-b]indol-3-yl]acetamide
C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]4[C@H](O[C@H](C(N)=O)[C@@](C)(O)[C@@H]4OC(N)=O)O[P@](O)(=O)OC[C@@H](OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)C(=O)NC6=C(O)C=CC6=O	M0E	moenomycin
OC(=O)c1ccc(Cc2coc3cc(O)ccc23)cc1	M0F	4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid
CC[C@@](O)(C(=O)Nc1cnccc1C)c2cccc(Cl)c2	M0G	(2s)-2-(3-chlorophenyl)-2-hydroxy-n-(4-methylpyridin-3-yl)butanamide
N[C@@H](CSCO)C(O)=O	M0H	s-(hydroxymethyl)-l-cysteine
CN(C)c1ccc(cc1)C(=O)N(CC(=O)NCc2ccccc2)Cc3ccc(cc3F)C(=O)NO	M0I	4-({n-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)benzamido}methyl)-3-fluoro-n-hydroxybenzamide
C[C@H](O)CNC(=O)Nc1ccccc1	M0J	n-[(2s)-2-hydroxypropyl]-n'-phenylurea
OC(=O)COc1cc(F)ccc1C(=O)NCC2CC2	M0K	2-[2-(cyclopropylmethylcarbamoyl)-5-fluoranyl-phenoxy]ethanoic acid
COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3=C)c4ccc(Cl)cc4)c5ccc(Cl)cc5	M0L	4-[[(4~{s},5~{r})-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]-3-methylidene-piperazin-2-one
CN1C(=O)N(C)C2=C(N[C@@H](N2)SCCN3CCOCC3)C1=S	M0M	(8s)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2h-purin-2-one
OC(Cc1cnc2ccccn12)([P](O)(O)=O)[P](O)(O)=O	M0N	(1-hydroxy-2-imidazo[1,2-a]pyridin-3-ylethane-1,1-diyl)bis(phosphonic acid)
C[C@@H](CC[C@@H](O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)O)[C@H]4CC[C@@]5(C)[C@@H]6CC=C7[C@@H](CC[C@H](O[C@@H]8O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C7(C)C)[C@]6(C)[C@@H](O)C[C@]45C	M0O	(2s,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[[(2s,3s,4s,5r,6s)-5-[(2s,3r,4s,5s,6s)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(3r,6s)-6-[(3s,8s,9r,10r,11s,13r,14s,17r)-3-[(2s,3r,4s,5s,6s)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-oxidanyl-heptan-3-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CCOCC3	M0P	1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1h-purine-2,6-dione
CNc1ccnc2ccncc12	M0Q	~{n}-methyl-1,6-naphthyridin-4-amine
COc1cc2ncnc3Nc4cc(Cl)ccc4OCCOCCOCCOc1cc23	M0R	19-chloro-22-methoxy-8,9,11,12,14,15-hexahydro-21h-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine
CN1C(=O)N(C)c2[nH]c(SCCN3CCCC3)nc2C1=S	M0S	1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2h-purin-2-one
CC[C@@H](NC(=O)c1ccc2n(Cc3ccc(Cl)c(Cl)c3)c(C)nc2c1)c4ccccc4	M0T	1-(3,4-dichlorobenzyl)-2-methyl-n-[(1r)-1-phenylpropyl]-1h-benzimidazole-5-carboxamide
CCNC(=O)c1nnn(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CNCC4CCCCC4)cc3	M0U	1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{n}-ethyl-1,2,3-triazole-4-carboxamide
CN1C(=O)N(C)c2ncn(C[C@@H](O)CN3CCOCC3)c2C1=O	M0V	7-[(2s)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione
CNc1ncnc2ccccc12	M0W	~{n}-methylquinazolin-4-amine
CN(C)c1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34	M0X	2-(1h-benzotriazol-1-yl)-n-[4-(dimethylamino)phenyl]-n-[(thiophen-3-yl)methyl]acetamide
NC(=O)Nc1cn(nc1C(N)=O)c2cccc3ccccc23	M0Y	4-(carbamoylamino)-1-(naphthalen-1-yl)-1h-pyrazole-3-carboxamide
COc1ccc2cccc(n3cc(NC(N)=O)c(n3)C(N)=O)c2c1	M0Z	4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1h-pyrazole-3-carboxamide
[O-][Mo]|12([O-])([O-])O[Mo]3([O-])([O-])([O-])O|1[Mo]([O-])([O-])(=O)(O2)O3	M10	(mu3-oxo)-tris(mu2-oxo)-nonakisoxo-trimolybdenum (vi)
CC(C)[C@@H](OC(=O)[C@@H](NC(=O)CCC[C@H](N)C(O)=O)[C@H](C)S)C(O)=O	M11	n^6^-[(1r,2s)-1-({[(1r)-1-carboxy-2-methylpropyl]oxy}carbonyl)-2-sulfanylpropyl]-6-oxo-l-lysine
CC(C)CCCCCCCCC(O)=O	M12	10-methylundecanoic acid
N[S](=O)(=O)c1ccc(NC(=O)COc2cc(Cl)cc(Oc3cc(Cl)cc(c3)C#N)c2)c(Cl)c1	M14	2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-n-(2-chloro-4-sulfamoylphenyl)acetamide
OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(I)cc2F	M15	{5-chloro-2-[(2-fluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid
Cc1cc(N)nc2cc(ccc12)c3ccc(CCN)cc3	M16	7-[4-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine
COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(CC=C)cc1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc2ccc(cc2)c3ccccc3)C(C)(C)C	M17	methyl {(2s)-1-[2-(biphenyl-4-ylmethyl)-2-{(4r)-4-hydroxy-5-{[(2s)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1COC(=O)Cc2cccc(Cl)c2	M18	{(2s)-1-[n-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl}methyl (3-chlorophenyl)acetate
COc1cc2ncnc(Nc3cc(Cl)c(F)cc3O)c2cc1O	M19	4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol
C[n+]1cnc2[nH]cnc2c1N	M1A	6-amino-1-methylpurine
NC(=N)c1cccc(c1)c2ccc(cc2)c3[nH]c4ccc(cc4n3)C(N)=N	M1B	2-{3'-[amino(imino)methyl]biphenyl-4-yl}-1h-benzimidazole-5-carboximidamide
CCCC[C@H](N)C(O)(O)CNC1CC1	M1C	(3s)-3-amino-1-(cyclopropylamino)heptane-2,2-diol
CN1C(=O)N(C)c2ncn(CCCC(O)=O)c2C1=O	M1D	4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)butanoic acid
CNc1ncnc2ccsc12	M1E	~{n}-methylthieno[3,2-d]pyrimidin-4-amine
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	M1F	alpha-maltose 1-phosphate
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)N4C=CC=NC4=Nc23	M1G	3-(2-deoxy-beta-d-ribofuranosyl)-pyrido[5,6-a]-purine-10-one-5'-monophosphate
CNc1ccnc2CCCCc12	M1H	~{n}-methyl-5,6,7,8-tetrahydroquinolin-4-amine
COc1cc(ccc1C2(CC2)N3CCN(C)CC3)C4=CN(C)C(=O)C(=C4C)C	M1I	5-[3-methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethyl-pyridin-2-one
C[C@H]1COCCN1c2nc(nc(n2)c3cnc(N)cc3C(F)F)N4CCOCC4	M1J	4-(difluoromethyl)-5-{4-[(3s)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine
C[C@@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)O)[C@H]4CC[C@@]5(C)[C@@H]6CC=C7[C@@H](CC[C@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)C7(C)C)[C@]6(C)[C@H](O)C[C@]45C	M1K	(2s,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[[(2r,3s,4s,5r,6r)-6-[[(3s,8s,9r,10r,11r,13r,14s,17r)-17-[(2s,5r)-5-[(2s,3r,4s,5s,6r)-3-[(2r,3r,4s,5s,6s)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[(2r,3r,4s,5s,6s)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-6-oxidanyl-heptan-2-yl]-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
CN1CCc2c(C1)c3NC(=O)C(=N/O[C@@H](CCO)C(O)=O)/c3cc2c4ccc(cc4)[S](O)(O)N(C)C	M1L	2-({[(3e)-5-{4-[(dimethylamino)(dihydroxy)-lambda~4~-sulfanyl]phenyl}-8-methyl-2-oxo-6,7,8,9-tetrahydro-1h-pyrrolo[3,2-h]isoquinolin-3(2h)-ylidene]amino}oxy)-4-hydroxybutanoic acid
C[S](=O)(=O)SCS[S](C)(=O)=O	M1M	1,1-methanediyl bismethanethiosulfonate
CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)N3CCOCC3)B(O)O	M1N	(1r)-3-methyl-1-{[n-(morpholin-4-ylcarbonyl)-3-(1-naphthyl)-d-alanyl]amino}butylboronic acid
COc1cc2ncnc3Nc4cc(Cl)c(F)cc4OCCOCCOCCOc1cc23	M1O	19-chloro-18-fluoro-22-methoxy-8,9,11,12,14,15-hexahydro-21h-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine
OC[C@H]1O[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O	M1P	1-o-phosphono-alpha-d-mannopyranose
O=C1NC(=O)[C@H]2CCCCC2=N1	M1Q	5,6,7,8-tetrahydro-4~{a}~{h}-quinazoline-2,4-dione
CCC(=O)N1CCN(CC1)c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6ccccc56	M1R	1-{4-[2-{[(2s)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
Oc1cc(O)c2C(=O)OCC/C=C/CCCCCC(=O)Cc2c1Cl	M1S	(5e)-14-chloro-15,17-dihydroxy-4,7,8,9,10,11-hexahydro-2-benzoxacyclopentadecine-1,12(3h,13h)-dione
COCC(=O)CCCC(O)O	M1T	6,6-dihydroxy-1-methoxyhexan-2-one
CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](Cl)C1	M1U	(1~{s},2~{s},4~{r})-2-chloranyl-1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol
CCC1=C(C)\C(NC1=O)=C\C2=NC(=C\c3[nH]c(\C=C4/NC(=O)C(=C4CC)C)c(C)c3CCC(O)=O)/C(=C2C)CCC(O)=O	M1V	mesobiliverdin ix(alpha)
COCCCNC(=O)c1onc(n1)c2cccc3[nH]ccc23	M1W	3-(1h-indol-4-yl)-n-(3-methoxypropyl)-1,2,4-oxadiazole-5-carboxamide
C[C@H](F)C(=O)N1CCN(C[C@@H]1CC#N)c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(Cl)c56	M1X	{(2s)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2s)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2s)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile
CN1C=C([C@@H]2O[C@H](CO[P](O)(O)=O)[C@H](O)[C@H]2O)C(=O)NC1=O	M1Y	(1s)-1,4-anhydro-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-o-phosphono-d-xylitol
O=C1CC(=NC(=O)N1)N2CCCC2	M1Z	6-pyrrolidin-1-yl-5~{h}-pyrimidine-2,4-dione
C\C=C/C=C/CCCCCCCCCO	M21	(10e,12z)-tetradeca-10,12-dien-1-ol
Clc1cc(Oc2cc(OCc3n[nH]c4ccccc34)ccc2Cl)cc(c1)C#N	M22	3-chloro-5-[2-chloro-5-(1h-indazol-3-ylmethoxy)phenoxy]benzonitrile
CCOc1ccc(Br)cc1c2cc3nc(N)nc(N)c3cc2C	M23	7-(5-bromo-2-ethoxyphenyl)-6-methylquinazoline-2,4-diamine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)c4cccc(c4)c5noc(n5)c6ccccc6F)[C@@H](O)[C@H]3O	M24	5'-o-[(r)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine
CC(=O)NCCc1ccc(cc1)[S](N)(=O)=O	M25	n-{2-[4-(aminosulfonyl)phenyl]ethyl}acetamide
COC[C@H](NC(=O)C[C@@H]1C(=O)Nc2ccc(F)cc12)c3cccc(Br)c3	M26	n-[(1r)-1-(3-bromophenyl)-2-methoxyethyl]-2-[(3s)-5-fluoro-2-oxo-2,3-dihydro-1h-indol-3-yl]acetamide
[O-][Mo]1([O-])([O-])([O-])O[Mo]([O-])([O-])([O-])([O-])O1	M27	bis(mu2-oxo)-octaoxo-dimolybdenum (vi)
N[S](=O)(=O)c1ccc(CCC(O)=O)cc1	M28	3-[4-(aminosulfonyl)phenyl]propanoic acid
CCOC(=O)CCc1ccc(cc1)[S](N)(=O)=O	M29	ethyl 3-[4-(aminosulfonyl)phenyl]propanoate
CNc1ccccc1C(=O)O[C@@H]2[C@H](O)[C@H](CO[P](O)(=O)O[P](O)(O)=O)O[C@H]2n3cnc4c(N)ncnc34	M2A	[(2~{r},3~{r},4~{r},5~{s})-2-(6-aminopurin-9-yl)-4-oxidanyl-5-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
NC(=O)c1cnn(c2ccccc2)c1N	M2B	5-amino-1-phenylpyrazole-4-carboxamide
CSCC[C@H](N)C(O)(O)c1ccccn1	M2C	(2s)-2-amino-4-(methylsulfanyl)-1-pyridin-2-ylbutane-1,1-diol
CC(C)[C@H]1OC(=O)[C@@H](C)NC(=O)c2coc(C[C@@H](O)C[C@H](O)/C=C(C)/C=C\CNC(=O)/C=C/[C@H]1C)n2	M2D	madumycin ii
O[C@H]1CCCN(C1)C(=O)c2ccc(Cl)cc2	M2E	(4-chlorophenyl)-[(3~{s})-3-oxidanylpiperidin-1-yl]methanone
OC[C@H]1O[C@@H](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[C@@H](F)[C@@H](O)[C@@H]1O	M2F	2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-d-mannopyranoside
CN(C)C1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	M2G	n2-dimethylguanosine-5'-monophosphate
Cc1[nH]c(C#N)c(C)c1	M2H	3,5-dimethyl-1~{h}-pyrrole-2-carbonitrile
FC(F)(F)c1cccc(c1)C(=O)N2C[C@@H](c3[nH]nnn3)c4ccccc24	M2I	[(3s)-3-(1h-tetrazol-5-yl)-2,3-dihydro-1h-indol-1-yl][3-(trifluoromethyl)phenyl]methanone
OC(=O)c1[nH]nc2CCCCc12	M2K	4,5,6,7-tetrahydro-2~{h}-indazole-3-carboxylic acid
CN(C)CCSC[C@H](N)C(O)=O	M2L	(2r)-2-amino-3-(2-dimethylaminoethylsulfanyl)propanoic acid
COCCOCCOC	M2M	1-methoxy-2-(2-methoxyethoxy)ethane
Nc1nc(N)c2c([nH]c(c3ccccc3)c2c4ccccc4)n1	M2N	5,6-diphenyl-7h-pyrrolo[2,3-d]pyrimidine-2,4-diamine
COc1cc(cc(OC)c1C[NH+](C)C)C2=C(C)N(C)C(=O)C(=C2)C	M2O	[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxidanylidene-pyridin-3-yl)phenyl]methyl-dimethyl-azanium
O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	M2P	d-mannitol-1,6-diphosphate
C[C@@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@@H]3CC[C@@]4(C)[C@@H]5CC=C6[C@@H](CC[C@H](O[C@@H]7O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C6(C)C)[C@]5(C)[C@@H](O)C[C@]34C	M2Q	(2s,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[[(2r,3s,4s,5r,6s)-6-[(3r,6s)-6-[(3s,8s,9r,10r,11s,13r,14s,17s)-3-[(2r,3r,4s,5s,6s)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-oxidanyl-heptan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C/C=C\C\C=C/CCCCC	M2R	[(2~{r})-1-hexadecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] (5~{z},8~{z},11~{z},14~{z})-icosa-5,8,11,14-tetraenoate
C[S@@](=O)CC(C)(C)[C@H](N)C(O)=O	M2S	3-{[(r)-methylsulfinyl]methyl}-l-valine
C[SH](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	M2T	5'-deoxy-5'-(dimethyl-lambda~4~-sulfanyl)adenosine
CN[S](=O)(=O)c1cnn(c1C)c2ccccc2	M2U	~{n},5-dimethyl-1-phenyl-pyrazole-4-sulfonamide
Cc1ccc(cc1Cl)c2sc3ncnc(N[C@@H](Cc4ccccc4)[P](O)(O)=O)c3c2	M2V	[(1r)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
CO[C@@H](C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O	M2W	delta-(l-alpha-aminoadipoyl)-l-cysteinyl-o-methyl-d-threonine
COc1ccc(Br)cc1[C@@H](N)C(=O)Nc2cnccc2C	M2X	(2r)-2-amino-2-(5-bromo-2-methoxyphenyl)-n-(4-methylpyridin-3-yl)acetamide
Cc1ccc(cc1Cl)c2sc3ncnc(N[C@H](Cc4ccccc4)[P](O)(O)=O)c3c2	M2Y	[(1s)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)N4CCNCC4	M2Z	1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine
OC(=O)CNC1CCCCC1	M30	n-cyclohexylglycine
NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3	M31	n-(benzylsulfonyl)glycyl-n-[2-(aminomethyl)-5-chlorobenzyl]-l-prolinamide
C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN	M32	n-(benzylsulfonyl)-d-alanyl-n-[2-(aminomethyl)-5-chlorobenzyl]-l-prolinamide
C[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	M33	5'-o-[(s)-hydroxy{[(s)-hydroxy(methyl)phosphoryl]oxy}phosphoryl]adenosine
CC(C)C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN	M34	n-(benzylsulfonyl)-d-leucyl-n-[2-(aminomethyl)-5-chlorobenzyl]-l-prolinamide
C[S](=O)(=O)c1ccccc1c2ccc(NC(=O)c3cc(nn3c4cccc(CN)c4)C(F)(F)F)c(F)c2	M35	1-[3-(aminomethyl)phenyl]-n-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1h-pyrazole-5-carboxamide
COc1c(CC=C(C)C)c2C(=O)c3c(O)c4C=CC(C)(C)Oc4cc3Oc2cc1OCCCCCCC(O)=O	M36	7-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-9-yl]oxyheptanoic acid
NCc1ccccc1n2nc(cc2C(=O)Nc3ccc(cc3F)c4ccccc4[S](N)(=O)=O)C(F)(F)F	M37	1-[2-(aminomethyl)phenyl]-n-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-3-(trifluoromethyl)-1h-pyrazole-5-carboxamide
OC(=O)CCCN1C(=O)c2ccccc2C3=C1c4ccccc4C3=O	M38	4-(5,11-dioxo-5h-indeno[1,2-c]isoquinolin-6(11h)-yl)butanoate
Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(F)c4	M39	6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccccc3	M3A	5-amino-3-[(4-cyanophenyl)amino]-n-phenyl-1h-1,2,4-triazole-1-carboxamide
COCCN[C@@H](N)NCCCCN	M3B	(1~{s})-~{n}'-(4-azanylbutyl)-~{n}"-(2-methoxyethyl)methanetriamine
CSCC[C@H](N)C(O)(O)c1sccn1	M3C	(2s)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butane-1,1-diol
Oc1ccc(cc1C#N)c2ccc3c(Oc4ccccc4C=C3C(=O)NCCN5CCOCC5)c2	M3D	7-(3-cyano-4-hydroxyphenyl)-n-[2-(morpholin-4-yl)ethyl]dibenzo[b,f]oxepine-10-carboxamide
O=C1NC(=O)C=C(N1)c2ccccc2	M3E	6-phenyl-1~{h}-pyrimidine-2,4-dione
Cc1cc(nc2NC(=O)c3ccccc3c12)C(F)(F)F	M3F	1-methyl-3-(trifluoromethyl)benzo[c][1,8]naphthyridin-6(5h)-one
C1CN=C(N1)c2ccccc2	M3H	2-phenyl-4,5-dihydro-1~{h}-imidazole
Cc1onc(N)c1	M3I	5-methyl-1,2-oxazol-3-amine
Nc1nc(Nc2ccccc2)nc3ccc(Br)cc13	M3J	6-bromo-n~2~-phenylquinazoline-2,4-diamine
NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[C@@H](O)CO	M3K	2-([3r-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide
C[N+](C)(C)CCCC[C@H](N)C(O)=O	M3L	n-trimethyllysine
OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	M3M	3-o-alpha-d-mannopyranosyl-alpha-d-mannopyranose
OC[C@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)n2cc(CO)nn2	M3N	4-(hydroxymethyl)-1-(alpha-d-mannopyranosyl)-1h-1,2,3-triazole
CSCC[C@H](NC=O)C(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23	M3O	3'-o-(n-formyl-l-methionyl)adenosine 5'-(dihydrogen phosphate)
CC(=O)\C=C\C=C(O)/C(O)=O	M3P	(2e,4e)-2-hydroxy-6-oxohepta-2,4-dienoic acid
O[P](O)(=O)Cc1cccc2cccnc12	M3Q	[(quinolin-8-yl)methyl]phosphonic acid
C[P@](O)(=O)N[C@@H](CCCNC(N)=N)C(O)=O	M3R	methyl phosphonated l-arginine
CC(=O)Oc1c(C)cccc1C(O)=O	M3S	2-(acetyloxy)-3-methylbenzoic acid
Cc1cccc(S)c1	M3T	3-methylbenzenethiol
CNC(=O)[C@H]1C[C@@H](CN1C(=O)c2cnc3c[nH]nc3c2)OC(F)F	M3U	(2~{r},4~{s})-4-[bis(fluoranyl)methoxy]-~{n}-methyl-1-(2~{h}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide
C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(cc2)C#N)/C(=O)N1CC(O)=O	M3V	{(4z)-2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-[(4-cyanophenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
Cc1ccc(cc1)C2=Nc3c(C)cccc3C(=O)N2	M3W	8-methyl-2-(4-methylphenyl)-3,4-dihydroquinazolin-4-one
N[C@@H](CCCCNc1nc(N)cc[n+]1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(O)=O	M3X	(2~{s})-2-azanyl-6-[[4-azanyl-1-[(2~{r},3~{r},4~{s},5~{r})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-yl]amino]hexanoic acid
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3ccccc3	M3Y	5-amino-n-phenyl-3-[(4-sulfamoylphenyl)amino]-1h-1,2,4-triazole-1-carboxamide
CN(CC1=NC(=O)NC(=O)C1)Cc2ccccc2	M3Z	6-[[methyl-(phenylmethyl)amino]methyl]-5~{h}-pyrimidine-2,4-dione
OC([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc3ccccc3)[S](O)(=O)=O	M40	(1r,2s)-2-({n-[(benzyloxy)carbonyl]-3-cyclohexyl-l-alanyl}amino)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN	M41	n-(benzylsulfonyl)-d-valyl-n-[2-(aminomethyl)-5-chlorobenzyl]-l-prolinamide
CC1=CC(=O)Nc2c3OCOc3ccc12	M42	6-methyl[1,3]dioxolo[4,5-h]quinolin-8(9h)-one
CS[C@H]1C[C@H]2[C@H](CC(O)=O)[C@H]3CC4=N5|[Ni+]|67|N3=C2C(=C8[C@@H](CCC(O)=O)[C@H](CC(O)=O)C(=CC9=N|6[C@@]%10(C[C@H]5[C@@H](CCC(O)=O)[C@]4(C)CC(N)=O)NC(=O)C[C@@]%10(C)[C@@H]9CCC(O)=O)[N@]78)C1=O	M43	(17[2]s)-17[2]-methylthio-coenzyme f43
CC(C)N[P](O)(=O)NC(C)C	M44	n,n'-bis(1-methylethyl)phosphorodiamidic acid
C1CN[C@H](C1)Nc2[nH]ncn2	M45	~{n}-[(2~{s})-pyrrolidin-2-yl]-1~{h}-1,2,4-triazol-5-amine
Nc1ccc2ccc(CCNCCCc3cccc(F)c3)cc2n1	M46	7-[2-[3-(3-fluorophenyl)propylamino]ethyl]quinolin-2-amine
Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1	M48	7-[2-[2-(3-fluorophenyl)ethylamino]ethyl]quinolin-2-amine
CC(=O)NCC[C@H]1C(=O)Nc2ccc(NC(C)=O)cc12	M49	n-{(3r)-3-[2-(acetylamino)ethyl]-2-oxo-2,3-dihydro-1h-indol-5-yl}acetamide
Cc1cc(N)c2ccccc2n1	M4A	2-methylquinolin-4-amine
CC1=C(C(=NC(=O)N1)c2ccccc2)[N+]([O-])=O	M4B	6-methyl-5-nitro-4-phenyl-1~{h}-pyrimidin-2-one
CNC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OC	M4C	n-methyl-2'-o-methylcytidine 5'-(dihydrogen phosphate)
CCCCCc1cc2c(CCCCN)cccc2nc1N	M4D	5-(4-azanylbutyl)-3-pentyl-quinolin-2-amine
CNC(=O)c1n[nH]c2ccccc12	M4E	~{n}-methyl-2~{h}-indazole-3-carboxamide
OC(=O)c1ccc(OC(F)(F)F)cc1	M4F	4-(trifluoromethoxy)benzoic acid
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3ccc(OCC(O)=O)cc3	M4G	[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1h-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
OC(=O)C1=CN(CC2(CCCC2)n3ccc4cccnc34)C=C(O)C1=O	M4H	5-oxidanyl-4-oxidanylidene-1-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]pyridine-3-carboxylic acid
CNC(=O)c1cncc2[nH]nc(C(C)C)c12	M4I	~{n}-methyl-3-propan-2-yl-1~{h}-pyrazolo[3,4-c]pyridine-4-carboxamide
NCC(=O)Nc1ccc(cc1)n2nc(cc2c3ccc4c(ccc5ccccc45)c3)C(F)(F)F	M4J	n-{4-[5-(phenanthren-2-yl)-3-(trifluoromethyl)-1h-pyrazol-1-yl]phenyl}glycinamide
O=C1CC(=NC(=O)N1)CN(Cc2ccccc2)C3CC3	M4K	6-[[cyclopropyl-(phenylmethyl)amino]methyl]-5~{h}-pyrimidine-2,4-dione
COc1ccncc1NC(=O)[C@@H](O)c2cccc(Br)c2	M4L	(2s)-2-(3-bromophenyl)-2-hydroxy-n-(4-methoxypyridin-3-yl)acetamide
Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4ccc(cc4)[S](N)(=O)=O)cc1[S](O)(=O)=O	M4M	1-amino-9,10-dioxo-4-[(4-sulfamoylphenyl)amino]-9,10-dihydroanthracene-2-sulfonic acid
CNC(=O)c1[nH]nc(c1)c2ccccc2	M4N	~{n}-methyl-3-phenyl-1~{h}-pyrazole-5-carboxamide
C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]4[C@H](O[C@H](C(N)=O)[C@@](C)(O)[C@@H]4OC(N)=O)O[P](O)(=O)OC[C@@H](OC\C=C(C)/CCC=C(C)C)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)C(N)=O	M4O	(2r)-3-{[(s)-{[(2r,3r,4r,5s,6s)-3-{[(2s,3r,4r,5s,6r)-3-(acetylamino)-5-{[(2s,3r,4r,5s,6r)-3-(acetylamino)-5-{[(2r,3r,4s,5r,6s)-6-carbamoyl-3,4,5-trihydroxytetrahydro-2h-pyran-2-yl]oxy}-4-hydroxy-6-methyltetrahydro-2h-pyran-2-yl]oxy}-4-hydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]oxy}methyl)tetrahydro-2h-pyran-2-yl]oxy}-6-carbamoyl-4-(carbamoyloxy)-5-hydroxy-5-methyltetrahydro-2h-pyran-2-yl]oxy}(hydroxy)phosphoryl]oxy}-2-{[(2z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}propanoic acid
Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccc(OCC(O)=O)cc3	M4P	[4-({5-amino-3-[(4-cyanophenyl)amino]-1h-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
CN(CC1=NC(=O)NC(=O)C1)Cc2cscc2	M4Q	6-[[methyl(thiophen-3-ylmethyl)amino]methyl]-5~{h}-pyrimidine-2,4-dione
CN[C@H](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N	M4R	3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2r)-2-(methylamino)propyl]benzonitrile
COc1ccc(cc1)[S](N)(=O)=O	M4S	4-methoxybenzenesulfonamide
CC(=O)Nc1cccnc1	M4T	~{n}-pyridin-3-ylethanamide
COc1cc(CN2CCc3c(cc(Cn4ccnc4C)cc3c5cn(C)nc5C(F)(F)F)C2=O)cc(OC)c1	M4U	(5p)-2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methyl-1h-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1h-pyrazol-4-yl]-3,4-dihydroisoquinolin-1(2h)-one
NC1=Nc2[nH]c(c3ccc(Br)cc3)c(c4ccccc4)c2C(=O)N1	M4V	2-amino-6-(4-bromophenyl)-5-phenyl-3h-pyrrolo[2,3-d]pyrimidin-4(7h)-one
CNC(=O)c1cnn2ccc(cc12)C#N	M4X	5-cyano-~{n}-methyl-pyrazolo[1,5-a]pyridine-3-carboxamide
C\C1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1	M4Y	parthenolide
CCNC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N	M4Z	(2s)-n-[(4-carbamimidoylphenyl)methyl]-1-[(2r)-2-cyclohexyl-2-[[2-(ethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide
Cc1cnncc1NC(=O)Cc2cccc(Cl)c2	M50	2-(3-chlorophenyl)-n-(5-methylpyridazin-4-yl)acetamide
Cc1cc(N2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)n(n1)c5ccccc5	M51	{(2s,4s)-4-[4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone
COc1ccc(NC(=O)CN(C)[S](=O)(=O)c2cc(Br)cnc2N)cc1	M52	n~2~-[(2-amino-5-bromopyridin-3-yl)sulfonyl]-n-(4-methoxyphenyl)-n~2~-methylglycinamide
CC(C)(C)OC(=O)N[C@]1(CN(C(=O)c2cccc(c2)C(F)(F)F)c3ccccc13)C(=O)Nc4[nH]nnn4	M53	tert-butyl {(3r)-3-[(1h-tetrazol-5-yl)carbamoyl]-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1h-indol-3-yl}carbamate
NCCCc1cc2C(=CNC(=O)c2c3cc(ccc13)c4c[nH]nc4)c5cccc(O)c5	M54	6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1h-pyrazol-4-yl)benzo[h]isoquinolin-1(2h)-one
O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)OCc2ccccc2	M55	benzyl alpha-d-glucopyranuronate
CNC(=O)c1ccc2ncsc2c1	M56	~{n}-methyl-1,3-benzothiazole-6-carboxamide
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3ccc(cc3)c4occ(n4)C(O)=O	M57	2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1h-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid
N[C@H](S)c1cccnc1	M58	(~{r})-azanyl(pyridin-3-yl)methanethiol
Nc1ncnc2n(cnc12)[C@H]3C[C@]4(CO)CC[C@H]3C4	M59	[(1s,3s,4s)-3-(6-amino-9h-purin-9-yl)bicyclo[2.2.1]hept-1-yl]methanol
C[C@H](C(O)=O)c1ccc(cc1)C(=O)c2sccc2	M5A	(2s)-2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid
O=[S](=O)(Nc1[nH]ccn1)c2sccc2	M5B	~{n}-(1~{h}-imidazol-2-yl)thiophene-2-sulfonamide
COC(=O)[C@H]1C[C@H](O)[C@H](C[C@@H]1C(=O)OC)OCCN	M5C	dimethyl(1s,2s,4s,5s)-4-(2-aminoethoxy)-5-hydroxycyclohexane-1,2-dicarboxylate
C[C@@H]1C[C@H]1C(=O)N2CCN(C[C@H]2C)c3cnc(C#N)c(n3)c4cnn(C)c4	M5D	5-{(3r)-3-methyl-4-[(1r,2r)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1h-pyrazol-4-yl)pyrazine-2-carbonitrile
O[C@H]([C@@H]1CCCN1)c2ccccc2	M5E	(~{s})-phenyl-[(2~{s})-pyrrolidin-2-yl]methanol
NC[C@H](N)CN1C=C(F)C(=O)NC1=O	M5F	1-[(2s)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1h,3h)-dione
C1CNC(N1)c2[nH]nc3ccccc23	M5H	3-imidazolidin-2-yl-2~{h}-indazole
Cc1ccncc1CC(=O)Nc2cccc(Cl)c2	M5I	n-(3-chlorophenyl)-2-(4-methylpyridin-3-yl)acetamide
CC(C)(C)C(=O)N1CCC[C@H]1c2cccc(F)c2	M5J	1-[(2s)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
Cc1cc(N)nc2ccccc12	M5K	4-methylquinolin-2-amine
Cc1cc(N)nc(CCCN2CCC(F)(F)CC2)c1	M5L	6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine
CC(=O)N[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N	M5M	2'-(n-acetamide)-cytidine-5'-monophosphate
CC(C)C1=NC(=O)N=C2CCCC[C@H]12	M5N	4-propan-2-yl-5,6,7,8-tetrahydro-4~{a}~{h}-quinazolin-2-one
O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c3ccc(O)c(O)c3	M5O	(2~{s},3~{r})-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2~{h}-chromene-3,5,7-triol
OC(=O)[C@@H](CS)CCCc1ccccc1	M5P	(s)-2-(mercaptomethyl)-5-phenylpentanoic acid
CO[C@@H]1[C@H](O)[C@H](O[C@H]1N2C=CC(=NC2=O)N)[C@H](C)O[P](O)(O)=O	M5Q	[(1s)-1-[(2s,3r,4r,5r)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]ethyl] dihydrogen phosphate
CC(C)CCN[C@@H]1CCc2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2C1	M5R	5-{(7r)-1-fluoro-3-hydroxy-7-[(3-methylbutyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl}-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
CC1=CN([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O	M5T	5-methyluridine triphosphate
COC(=O)[C@@H]([C@@H](O)\C=C\C)[C@@H]1C\C=C/C=C/C=C/c2occ(n2)C(=O)O[C@@H](C\C=C/C=C/C=C/c3occ(n3)C(=O)O1)[C@H]([C@@H](O)\C=C\C)C(=O)OC	M5U	dimethyl 2,2'-((12z,122z,4s,6z,8e,10e,15s,17z,19e,21e)-2,13-dioxo-3,14-dioxa-1(4,2),12(2,4)-dioxazolacyclodocosaphane-6,8,10,17,19,21-hexaene-4,15-diyl)(2s,2's,3s,3's,4e,4'e)-bis(3-hydroxyhex-4-enoate)
Clc1cccc(c1)N2C[C@@H]3C[C@H]2CN3c4nc(ncc4C#N)c5cccnc5	M5V	4-[(1s,4s)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile
COc1cccc(c1)c2nn(c(N)c2C(N)=O)C(C)(C)C	M5W	5-amino-1-~{tert}-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxamide
N[S](=O)(=O)c1ccc2NC(=O)[C@@H](O)c2c1	M5X	(3s)-3-hydroxy-2-oxo-2,3-dihydro-1h-indole-5-sulfonamide
NCc1ccc(F)cc1F	M5Y	1-(2,4-difluorophenyl)methanamine
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@@H]5CO[C@@H](CCc6ccccc6)O[C@H]5[C@H](O)[C@H]4N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	M5Z	(1r,2r,3s,4r,6s)-4,6-diamino-2-{[3-o-(2,6-diamino-2,6-dideoxy-beta-l-idopyranosyl)-beta-d-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-4,6-o-[(1r)-3-phenylpropylidene]-alpha-d-glucopyranoside
CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)C[C@H](O)C(=O)NCCc2ccccc2	M60	(4s)-5-[[(2s)-1-[2-(carboxymethyl)-2-[(3s)-3-hydroxy-4-oxo-4-(phenethylamino)butanoyl]hydrazinyl]-3-methyl-1-oxo-butan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CN(C[C@@H]1COCCO1)[S](=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(=O)c3c2)c5cnn(c5)C6CCNCC6	M61	n-[(2r)-1,4-dioxan-2-ylmethyl]-n-methyl-n'-{5-oxo-3-[1-(piperidin-4-yl)-1h-pyrazol-4-yl]-5h-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}sulfuric diamide
Nc1ccc2ccc(CNc3cccc(F)c3)cc2n1	M62	7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine
NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc5ccc(C[C@@H](N[S](=O)(=O)c6cccc(Cl)c6)C(=O)N2)cc5)cc3)cc1	M63	(6s,9r,19s,22r)-n-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide
C[C@H]1CCCCN1C(=O)C[C@H](N)C(O)=O	M64	(2s)-2-amino-4-[(2s)-2-methylpiperidin-1-yl]-4-oxobutanoic acid
CCOC(=O)CCCCCCn1ccnc1	M65	ethyl 7-imidazol-1-ylheptanoate
CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN3CCCCC3=O)C(C)(C)C)C4Cc5ccccc5C4)C2(C)C)C(=O)C(=O)NCC=C	M66	(1r,2s,5s)-3-{(2s)-2-(2,3-dihydro-1h-inden-2-yl)-2-[({(1s)-2,2-dimethyl-1-[(2-oxopiperidin-1-yl)methyl]propyl}carbamoyl)amino]acetyl}-6,6-dimethyl-n-{(1s)-1-[oxo(prop-2-en-1-ylamino)acetyl]butyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
CCCNC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N	M67	(2s)-n-(4-carbamimidoylbenzyl)-1-[(2r)-2-cyclohexyl-2-{[2-oxo-2-(propylamino)ethyl]amino}acetyl]azetidine-2-carboxamide
Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1	M68	7-[2-[2-(3-chlorophenyl)ethylamino]ethyl]quinolin-2-amine
O[CH]=[C@@]1C(=O)C[CH](CC1=O)c2ccc(Cl)cc2	M69	5-(4-chlorophenyl)-2-(hydroxymethylene)cyclohexane-1,3-dione
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O	M6A	(1r,2r,3r,6r,7s,8s,9r,10r,12r,13s,17s)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {2-[n'-(methylcarbamoyl)carbamimidamido]ethyl}carbamate
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O	M6B	(1r,2r,3r,6r,7s,8s,9r,10r,12r,13s,17s)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {3-[n'-(methylcarbamoyl)carbamimidamido]propyl}carbamate
O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O	M6D	6-o-phosphono-beta-d-mannopyranose
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O	M6E	(1r,2r,3r,6r,7s,8s,9r,10r,12r,13s,17s)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {7-[n'-(methylcarbamoyl)carbamimidamido]heptyl}carbamate 
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O	M6F	(3r,4s,5s,6r,7r,9r,10s,11s,12r,13s,14r)-14-ethyl-7,10,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-6-(prop-2-yn-1-yloxy)oxacyclotetradecan-4-yl {3-[n'-(methylcarbamoyl)carbamimidamido]propyl}carbamate
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O	M6G	(1r,2r,3r,6r,7s,8s,9r,10r,12r,13s,17s)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {5-[n'-(methylcarbamoyl)carbamimidamido]pentyl}carbamate
C1CNC(Cc2ccccc2)N1	M6H	2-(phenylmethyl)imidazolidine
Clc1cccc(NC(=O)Nc2cccnc2)c1	M6I	n-(3-chlorophenyl)-n'-(pyridin-3-yl)urea
N[C@@H](CC(=O)N1CCC[C@@H]1c2ccccc2)C(O)=O	M6J	(2s)-2-amino-4-oxo-4-[(2r)-2-phenylpyrrolidin-1-yl]butanoic acid
NC(=N)c1ccc(cc1)C2=NO[C@H](CN3CCN(CC3)CC(O)=O)C2	M6K	(4-{[(5s)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)NCc2ccccn2	M6L	(phenylmethyl) ~{n}-[(2~{s})-4-methyl-1-oxidanylidene-1-[[(2~{s},3~{s})-2-oxidanyl-1-oxidanylidene-1-(pyridin-2-ylmethylamino)hexan-3-yl]amino]pentan-2-yl]carbamate
C[C@H]1CCCCN1C(=O)C[C@H](NC(=O)c2cc(C)on2)C(=O)N[C@@H](C)C(=O)NCc3ccc(F)cc3F	M6M	n-{(2s)-1-({(2s)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-4-[(2s)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
CC1=Nc2cnccc2C(=O)N1	M6N	2-methyl-3~{h}-pyrido[3,4-d]pyrimidin-4-one
O.O.O.O.O.O.O.O.O.O.O.O.CCCCCCCCCCCC(=O)N[C@]12C[O]34[Mo]5O[Mo]36O[Mo]7O[Mo]89O[Mo]%10(O8)O[Mo]%11(O5)O[Al]4(O6)([O]79C1)[O]%10%11C2	M6O	lauric acid functionalized hexamolybdoaluminate
O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O	M6P	6-o-phosphono-alpha-d-mannopyranose
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccnc(N)c3	M6Q	(2~{s})-1-[(2~{r})-2-azanyl-3-phenyl-propanoyl]-~{n}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide
N[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	M6R	5-amino-5-deoxy-1-o-phosphono-d-mannitol
CNC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N	M6S	(2s)-n-[(4-carbamimidoylphenyl)methyl]-1-[(2r)-2-cyclohexyl-2-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide
Cc1nc(C)c(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1	M6T	6'-methyl-thiamin diphosphate
CCc1ccncc1NC(=O)Cc2cccc(n2)C(F)(F)F	M6U	n-(4-ethylpyridin-3-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]acetamide
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O	M6V	(1r,2r,3r,6r,7s,8s,9r,10r,12r,13s,17s)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {4-[n'-(methylcarbamoyl)carbamimidamido]butyl}carbamate
CNC(=O)[C@H]1CCNC1	M6W	(3~{s})-~{n}-methylpyrrolidine-3-carboxamide
ONC(=O)CCN(Cc1ccc2OCOc2c1)Cc3ccc4OCOc4c3	M6X	n~3~,n~3~-bis[(2h-1,3-benzodioxol-5-yl)methyl]-n-hydroxy-beta-alaninamide
C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c2ccccc2)NC(=O)c3cc(C)on3)C(=O)NCc4ccc(F)cc4F	M6Y	n-{(2s)-1-({(2s)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2r)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
CNC(=O)c1n[nH]c2ccc(I)cc12	M6Z	5-iodanyl-~{n}-methyl-1~{h}-indazole-3-carboxamide
N[C@@H](CC1CCN(CC1)C(N)=N)C(O)=O	M70	(2s)-2-azanyl-3-(1-carbamimidoylpiperidin-4-yl)propanoic acid
CO[C@@H]([C@@H](O)C(O)=O)c1ccccc1	M72	(2r,3r)-2-hydroxy-3-methoxy-3-phenylpropanoic acid
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@H](C)C(=O)OC)[S](=O)(=O)c2ccc(OC)cc2	M73	methyl (2s)-3-({[(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2s)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamoyl}oxy)-2-methylpropanoate
O[C@@H]([C@H](O)c1ccccc1)C(O)=O	M74	(2s,3r)-2,3-dihydroxy-3-phenylpropanoic acid
O=[S](=O)(NC1CC1)c2c[nH]cn2	M75	~{n}-cyclopropyl-1~{h}-imidazole-4-sulfonamide
ON1C(=C(C(=O)NCc2ccc(F)cc2)c3ccccc3C1=O)O	M76	n-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
O=[S](=O)(N1CCCNCC1)c2cccc3cnccc23	M77	5-(1,4-diazepan-1-sulfonyl)isoquinoline
CNC(=O)c1ccc2[nH]c(C)c(C)c2c1	M78	~{n},2,3-trimethyl-1~{h}-indole-5-carboxamide
CC(C)(Nc1ccccc1)C(=O)N2CCC(CC2)CNC(=O)CCl	M79	2-chloranyl-n-[[1-(2-methyl-2-phenylazanyl-propanoyl)piperidin-4-yl]methyl]ethanamide
CN1CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c3ncnc(N)c13	M7A	7-methyl, adenosine-5'-monophosphate
O[C@H](CO[P](O)(O)=O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	M7B	7-o-phosphono-d-glycero-beta-d-manno-heptopyranose
OC[C@H]1O[C@@]2(SC(NC2=O)=NC(=O)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O	M7C	n-[(2z,5r,7r,8s,9s,10r)-8,9,10-trihydroxy-7-(hydroxymethyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]benzamide
C[C@]1(Cn2cccc2C(=N1)N)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F	M7D	n-{3-[(3r)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
C[C@H](CCC[C++]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C+]3%15%18[B]47%14%16)[C@H]%20CC[C@H]%21\C(CCC[C@]%20%21C)=C\C=C/%22C[C@@H](O)C[C@H](O)C/%22=C	M7E	1-alpha-hydroxy-27-nor-25-o-carbonyl-vitamin d3
C[C@@H](CC[C@@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)O)[C@@H]3CC[C@@]4(C)[C@@H]5CC=C6[C@H](CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C6(C)C)[C@]5(C)[C@@H](O)C[C@]34C	M7F	(2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[[(3s,8s,9r,10s,11s,13r,14s,17s)-17-[(2s,5r)-5-[(2s,3r,4s,5r,6s)-6-(hydroxymethyl)-3-[(2s,3r,4s,5s,6r)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-6-oxidanyl-heptan-2-yl]-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
C[n+]1cn([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13	M7G	7n-methyl-8-hydroguanosine-5'-diphosphate
COc1ccc(cc1)c2cnc3n(C)c(cc3n2)C4CCN(CC4)C(C)=O	M7H	1-[4-[2-(4-methoxyphenyl)-5-methyl-pyrrolo[2,3-b]pyrazin-6-yl]piperidin-1-yl]ethanone
FC(F)(F)c1ccc(CCC2=CNC(=O)C(=O)N2)cc1	M7I	5-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,4-dihydropyrazine-2,3-dione
Nc1ccc2ccc(CCNCc3cccc(F)c3)cc2n1	M7K	7-{2-[(3-fluorobenzyl)amino]ethyl}quinolin-2-amine
Cc1ncc(CO[P](O)(O)=O)c(CN=C(CON)C(O)=O)c1O	M7L	3-azanyloxy-2-[(~{e})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid
CN(C)C1=NC(=O)C2=C(N1)N(CN2C)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	M7M	n,n,7-trimethylguanosine 5'-(trihydrogen diphosphate)
CCN(CC)Cc1ccc(CNC(=O)N2CCN(CC2)c3ncccn3)cc1	M7N	~{n}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide
OC(=O)c1ccccc1NC(=O)NCc2ccccc2	M7O	2-[(phenylmethyl)carbamoylamino]benzoic acid
O[C@H](CO[P](O)(O)=O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	M7P	7-o-phosphono-d-glycero-alpha-d-manno-heptopyranose
CCCOc1ccc(C[C@@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)[C]45C[CH]6[CH2]C([CH2][CH](C6)C4)C5	M7R	(2r)-2-benzyl-3-(4-propoxy-3-{[({4-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid
CCCOc1ccc(C[C@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)[C]45C[CH]6[CH2]C([CH2][CH](C6)C4)C5	M7S	(2s)-2-benzyl-3-(4-propoxy-3-{[({4-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid
O=C(NCc1ccc(CN2CCCC2)cc1)N3CCN(CC3)C(=O)c4sccc4	M7T	~{n}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)CO[P](O)(O)=O	M7U	(2r)-2-(hexadecanoyloxy)-3-{[(10r)-10-methyloctadecanoyl]oxy}propyl phosphate
CCCC[C@@]1(C[C@H]1[C@H](N)C(O)=O)C(O)=O	M7V	(1s,2r)-2-[(s)-amino(carboxy)methyl]-1-butylcyclopropane-1-carboxylic acid
COc1ccc(CNC(=O)N2CCN(CC2)c3ccc(cc3)C(C)=O)cn1	M7W	4-(4-ethanoylphenyl)-~{n}-[(6-methoxypyridin-3-yl)methyl]piperazine-1-carboxamide
Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1	M7X	2-(3-chlorophenyl)-n-(5-methylpyridin-3-yl)acetamide
CC1(C)CN(C2CCCC2)C(=O)N1c3ccccc3/C=C/C(=O)NO	M7Y	(2e)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-n-hydroxyprop-2-enamide
Clc1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2	M7Z	4-chloranyl-~{n}-[2-(piperidin-1-ylmethyl)-3~{h}-benzimidazol-5-yl]benzamide
OC(=O)CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3)cc1	M80	3-[4-({n-[(benzyloxy)carbonyl]-l-phenylalanyl}amino)phenyl]propanoic acid
OC(=O)c1cc(n(Cc2ccccc2Cl)n1)C(O)=O	M81	1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
Ic1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2	M82	4-iodanyl-~{n}-[2-(piperidin-1-ylmethyl)-3~{h}-benzimidazol-5-yl]benzamide
OC(=O)c1oc(cc1)c2cccc(c2)C#N	M83	5-(3-cyanophenyl)furan-2-carboxylic acid
OC(=O)CCc1ccc(NC(=O)c2ccccc2)cc1	M84	3-{4-[(phenylcarbonyl)amino]phenyl}propanoic acid
CNCc1cccc(OCc2ccc3ccc(N)nc3c2)c1	M85	7-[[3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN2CCNC2=O)[S](=O)(=O)c3ccc(OC)cc3	M86	2-(2-oxoimidazolidin-1-yl)ethyl [(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2s)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
Nc1ccc2ccc(CNCCc3cccc(F)c3)cc2n1	M87	7-[[2-(3-fluorophenyl)ethylamino]methyl]quinolin-2-amine
CCCCCCC\C=C/CCCCCCC(=O)OC[C@@H](O)CO	M88	1-(8z-hexadecenoyl)-sn-glycerol
O=C1NC=C(NC1=O)[C@@H]2COc3cc(ccc3S2)C#N	M89	(3r)-3-(5,6-dioxo-1,4,5,6-tetrahydropyrazin-2-yl)-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile
O=CCCc1ccc(NC(=O)[C@H]2CCCN2C(=O)OCc3ccccc3)cc1	M8A	benzyl (2r)-2-{[4-(3-oxopropyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate
COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O)C(C)(C)C)cc2)Cc3ccc(Br)cc3)C(C)(C)C	M8B	methyl n-[(2s)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3z,8s,11r)-8-tert-butyl-11-oxidanyl-7,10-bis(oxidanylidene)-6,9-diazabicyclo[11.2.2]heptadeca-1(15),3,13,16-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
COC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	M8C	methyl alpha-d-galactopyranuronate
CCCCCc1cc2c(Cc3cccc(CN)c3)cccc2nc1N	M8D	5-[[3-(aminomethyl)phenyl]methyl]-3-pentyl-quinolin-2-amine
CN(CCCCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C=C)nc3c(N)ncnc23	M8E	5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine
CSCC[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O	M8F	n-[(5s)-5-amino-5-carboxypentanoyl]-l-cysteinyl-d-methionine
ONC(=O)/C=C/c1ccccc1NC(=O)c2ccccc2Oc3ccccc3	M8G	n-{2-[(1e)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide
NC(=O)c1ccc(cc1)n2c(CCC(O)=O)ccc2c3ccc(F)cc3	M8I	3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)-1h-pyrrol-2-yl]propanoic acid
N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1	M8J	2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-n-(4-sulfamoylphenyl)acetamide
O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c4ccc(cc4)C#N	M8K	4-cyano-~{n}-[2-(piperidin-1-ylmethyl)-1~{h}-benzimidazol-5-yl]benzamide
CN(CCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)ncnc23	M8M	5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyladenosine
CC(C)CCc1ccc(NCNO)c(C)c1	M8N	~{n}-[[[2-methyl-4-(3-methylbutyl)phenyl]amino]methyl]hydroxylamine
OC(=O)CC(=O)CC(=O)\C=C/C(O)=O	M8O	4-maleylacetoacetic acid
OC[C@H]1O[C@@]2(SC(NC2=O)=NC(=O)c3ccc4ccccc4c3)[C@H](O)[C@@H](O)[C@@H]1O	M8P	n-[(2z,5r,7r,8s,9s,10r)-8,9,10-trihydroxy-7-(hydroxymethyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]naphthalene-2-carboxamide
C[S](=O)(=O)NCc1cccc(c1)c2cccc(c2)C(O)=O	M8Q	3-[3-(methylsulfonylaminomethyl)phenyl]benzoic acid
OC(=O)[C@H](CC1=NC(=O)CC=N1)NC(=O)OCC2c3ccccc3c4ccccc24	M8R	(2~{s})-2-(9~{h}-fluoren-9-ylmethoxycarbonylamino)-3-(4-oxidanylidene-5~{h}-pyrimidin-2-yl)propanoic acid
N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1	M8S	2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-n-(4-sulfamoylphenyl)acetamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3F)n6cnc7c(N)ncnc67	M8T	2'-fluoro-,3',3'-c-di-amp
N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1	M8V	2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-n-(4-sulfamoylphenyl)acetamide
CN(CCC1CCCCCC1)Cc2c[nH]c3c(O)cccc23	M8X	3-[[2-cycloheptylethyl(methyl)amino]methyl]-1~{h}-indol-7-ol
COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O)C(C)C)cc2)Cc3ccc(Br)cc3)C(C)(C)C	M8Y	methyl n-[(2s)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3z,8s,11r)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[C@H](N)C3)cc(c1)C(C)(C)C#N	M8Z	2-[(3~{s})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide
CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N2CC[C@@H](N)CC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)COc4ccncc4	M90	(2s)-1-{[(2r)-1-{[(2s,3r)-1-cyclohexyl-3-hydroxy-4-(pyridin-4-yloxy)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate
CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N2CC[C@@H](N)CC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)CN4C=CC=CC4=O	M91	(2s)-1-{[(2r)-1-{[(2s,3s)-1-cyclohexyl-3-hydroxy-4-(2-oxopyridin-1(2h)-yl)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate
CC(C)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[C@H](N)C3)cc(n1)C(C)C	M92	2-[(3~{s})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide
OCc1ccncc1NC(=O)[C@@H]2CCOc3ccc(Cl)cc23	M93	(4r)-6-chloro-n-[4-(hydroxymethyl)pyridin-3-yl]-3,4-dihydro-2h-1-benzopyran-4-carboxamide
CNCCc1cccc(OCc2ccc3ccc(N)nc3c2)c1	M94	7-[[3-[2-(methylamino)ethyl]phenoxy]methyl]quinolin-2-amine
OC[C@H](Cc1ccccc1)NC(=O)/C=C/C2=NC(=O)c3ccccc3N2	M95	(2e)-n-[(2s)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide
OC[C@H]1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	M96	(1~{s},2~{r},3~{s},4~{r},5~{r})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
O=C1NC(=O)[C@H]([C@@H]1c2c[nH]c3ccccc23)C4=C[n+]5cccc6cccc4c56	M97	1-[(3r,4r)-4-(1h-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]pyrrolo[3,2,1-ij]quinolinium
OC(c1sc(nc1)[C@@H](Cc2ccc[n+]([O-])c2)c3ccc(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F	M98	(s)-3-(2-(3-cyclopropoxy-4-(difluoromethoxy)phenyl)-2-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiazol-2-yl)ethy l)pyridine 1-oxide
OC(c1sc(nc1)[C@H](Cc2ccc[n+]([O-])c2)c3ccc(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F	M99	(r)-3-(2-(3-cyclopropoxy-4-(difluoromethoxy)phenyl)-2-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiazol-2-yl)ethyl)pyridine 1-oxide
Fc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c4ccc(cc4c1)C#N	M9A	5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C	M9B	1-alpha-hydroxy-vitamin d3
C[C@H](N)c1[nH]c(cn1)c2ccccc2F	M9D	(1s)-1-[5-(2-fluorophenyl)-1h-imidazol-2-yl]ethan-1-amine
CNCC(=O)NCc1ccc(CNC(=O)CNC)cc1	M9E	2-(methylamino)-~{n}-[[4-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide
CS[C@@H](C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O	M9F	(2s)-2-amino-6-[[(2r)-1-[[(2s)-1-hydroxy-3-methylsulfanyl-1-oxo-butan-2-yl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid
C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c2ccccc2)NC(=O)c3cc(C)on3)c4[nH]c(cn4)c5ccccc5F	M9G	n-{(2s)-1-({(1s)-1-[5-(2-fluorophenyl)-1h-imidazol-2-yl]ethyl}amino)-1,4-dioxo-4-[(2r)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide
CNCC(=O)NCc1cccc(CNC(=O)CNC)c1	M9H	2-(methylamino)-~{n}-[[3-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide
C[C@@H]1O[C@@H](NC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	M9I	n-(alpha-l-fucopyranosyl)benzamide
C1CCC(CC1)(N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c5ccc6n(C[C@@H]7CCCN7)ccc6c5	M9J	n-(cyclobutylmethyl)-3-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-2-(1-{[(2s)-pyrrolidin-2-yl]methyl}-1h-indol-5-yl)-1,3-thiazol-4-yl}prop-2-yn-1-amine
OC(=O)CSc1ncnc2c1sc(Cl)c2C3CC3	M9K	2-(6-chloranyl-7-cyclopropyl-thieno[3,2-d]pyrimidin-4-yl)sulfanylethanoic acid
NC(=O)N[C@@H](C(O)=O)c1ccc(O)cc1	M9L	(2~{r})-2-(aminocarbonylamino)-2-(4-hydroxyphenyl)ethanoic acid
CN1CCC(CCCCc2ccc3N(Cc4cc(C)on4)C(=O)COc3c2)CC1	M9M	4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-2h-1,4-benzoxazin-3(4h)-one
Cc1sc2NCN[C@@H](SCC(O)=O)c2c1Cl	M9N	2-[[(4~{s})-5-chloranyl-6-methyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-4-yl]sulfanyl]ethanoic acid
N[C@@H](CCCNC(N)=[NH2+])[C@H](O)C(F)(F)F	M9P	amino{[(4s,5s)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]amino}methaniminium
CCOC(=O)\C=C/C1(CC1)[C@H](O)\C=C\[C@@H](C)[C@H]2CC[C@H]3/C(CCC[C@]23C)=C/C=C\4C[C@@H](O)C[C@H](O)C\4=C	M9Q	ethyl (~{z})-3-[1-[(~{e},1~{r},4~{r})-4-[(1~{r},3~{a}~{s},4~{e},7~{a}~{r})-7~{a}-methyl-4-[(2~{z})-2-[(3~{s},5~{r})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-1-yl]-1-oxidanyl-pent-2-enyl]cyclopropyl]prop-2-enoate
OC(=O)c1ccc(N2CCN(CC2)c3cccc(c3)C(F)(F)F)c(NC(=O)c4ccc(F)cc4)c1	M9R	3-[(4-fluorophenyl)carbonylamino]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid
C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(C[C@@H]6CCCN6)ccc5c4	M9S	5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2s)-pyrrolidin-2-yl]methyl}-1h-indole
COc1ccc(Nc2ncc3N(C)C(=O)N([C@H]4CC[C@H](O)CC4)c3n2)c(C)c1	M9T	2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one
Clc1ccc2OCC[C@H](C(=O)Nc3nncn3C4CC4)c2c1	M9U	(4s)-6-chloro-n-(4-cyclopropyl-4h-1,2,4-triazol-3-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
C[n+]1ccn(C[C@@](C)([C@@H](N\C=C\C(O)=O)C(O)=O)[S](O)=O)n1	M9W	enmetazobactam derived trans-enamine adduct
CC(C)(C)OC(=O)NC1=CC=CN([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)NC4CC4)C1=O	M9X	tert-butyl n-[1-[(2s)-3-cyclopropyl-1-[[(2s,3r)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3s)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
FC(F)(F)CNCC#Cc1nc(sc1C2(CCCCC2)N3CCCC3)c4ccc5n(CCC6CCNCC6)ccc5c4	M9Y	3-(2-{1-[2-(piperidin-4-yl)ethyl]-1h-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-n-(2,2,2-trifluoroethyl)prop-2-yn-1-amine
CN(C1=C(NCCCn2cc(CN)nn2)N(Cc3ccccc3)C(=O)NC1=O)[S](=O)(=O)c4ccccc4	M9Z	~{n}-[6-[3-[4-(aminomethyl)-1,2,3-triazol-1-yl]propylamino]-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-~{n}-methyl-benzenesulfonamide
COC(=O)[C@H](C)N	MA	methyl l-alaninate
C[N+](=C/C=C)\[C@@H]1CCc2ccc(O)cc12	MA0	(1r)-6-hydroxy-n-methyl-n-[(1z)-prop-2-en-1-ylidene]indan-1-aminium
OC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1S	MA1	1,4-dithio-alpha-d-glucopyranose
CS[C@@H]1[C@@H](CO)O[C@H](O)[C@H](O)[C@H]1O	MA2	4-s-methyl-4-thio-alpha-d-glucopyranose
CO[C@H]1O[C@H](CO)[C@@H](S)[C@H](O)[C@H]1O	MA3	methyl 4-thio-alpha-d-glucopyranoside
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	MA4	cyclohexyl-hexyl-beta-d-maltoside
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	MA5	2-(6-(2-cyclohexylethoxy)-tetrahydro-4,5-dihydroxy-2(hydroxymethyl)-2h-pyran-3-yloxy)-tetrahydro-6(hydroxymethyl)-2h-py ran-3,4,5-triol
CN(C)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	MA6	6n-dimethyladenosine-5'-monophoshate
C[n+]1cnc2n(cnc2c1N)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	MA7	1n-methyladenosine-5'-monophosphate
N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O	MA8	(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl 2-(l-cysteinylamino)-2-deoxy-alpha-d-glucopyranoside
C[S](=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC[C@@H]([C@@H](N)C3)c4cc(F)c(F)cc4F	MA9	(3r,4r)-1-{6-[3-(methylsulfonyl)phenyl]pyrimidin-4-yl}-4-(2,4,5-trifluorophenyl)piperidin-3-amine
CN[C@@H](C)C(O)=O	MAA	n-methyl-l-alanine
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O	MAB	mannobiose
CC(=O)O[Hg+]	MAC	mercury acetate ion
CN1C=Nc2n(cnc2C1=N)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	MAD	6-hydro-1-methyladenosine-5'-monophosphate
OC(=O)\C=C/C(O)=O	MAE	maleic acid
OC[C@H]1O[C@H](O)[C@@H](F)[C@@H](O)[C@@H]1O	MAF	2-deoxy-2-fluoro-alpha-d-mannopyranose
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	MAG	methyl 2-acetamido-2-deoxy-beta-d-glucopyranoside
CC(O)(CC(O)=O)CC(O)=O	MAH	3-hydroxy-3-methyl-glutaric acid
C[C@@H](O)[C@@H](N)CCCNC(N)=N	MAI	deoxo-methylarginine
N[S](=O)(=O)c1ccc2CCCc2c1	MAJ	indane-5-sulfonamide
OC(=O)C(=O)C(O)=O	MAK	alpha-ketomalonic acid
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	MAL	maltose
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	MAM	1-o-methyl-alpha-d-mannose
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	MAN	alpha-d-mannopyranose
CN(CCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	MAO	5'-deoxy-5'-[n-methyl-n-(2-aminooxyethyl) amino]adenosine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](=O)(O[Mg])O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O	MAP	magnesium-5'-adenyly-imido-triphosphate
Cc1cccc2C(=O)N=C(N)Nc12	MAQ	2-amino-8-methylquinazolin-4(3h)-one
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O[C@H]6C[C@H](O)[C@@H](O)[C@H](C)O6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O	MAR	4'-epi-4'-(2-deoxyfucose)daunomycin
CN(C)[S](O)(=O)=O	MAS	dimethylsulfamic acid
CO[C@H]1C[C@H](O)OC[C@@H]1NC(C)C	MAT	2,4-dideoxy-3-o-methyl-4-(propan-2-ylamino)-alpha-l-threo-pentopyranose
CC[C@H](C(=O)NC/C=C/C=C(C)/[C@@H](OC)[C@@H](C)[C@@H]1O[C@H](/C=C/C=C/C=C(C)/C(=O)C2=C(O)C=CN(C)C2=O)[C@H](O)[C@@H]1O)[C@@]3(O)O[C@@H](\C=C\C=C/C)C(C)(C)[C@@H](O)[C@H]3O	MAU	n-methyl kirromycin
O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O	MAV	alpha-d-mannopyranuronic acid
O[C@@H]1OC(=C[C@H](O)[C@@H]1O)C(O)=O	MAW	4-deoxy-alpha-l-erythro-hex-4-enopyranuronic acid
COc1cc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O	MAX	matairesinol
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC[P@](F)(=O)OC	MAY	methyl arachidonyl fluorophosphonate
Nc1cccc(COC(O)=O)c1	MAZ	formic acid 3-amino-benzyl ester
CN1CCC2(CC1)NC(=O)c3n(C)c4c(Cl)c(Cl)ccc4c3[C@H]2C#N	MB0	(4r)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
N[S](=O)(=O)c1cc(ccc1Cl)[N+]([O-])=O	MB1	2-chloro-5-nitrobenzenesulfonamide
N[S](=O)(=O)c1ccc(NC(=O)N[S](=O)(=O)c2ccc(F)cc2)cn1	MB2	5-({[(4-fluorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide
CN1CCCC1=O	MB3	1-methylpyrrolidin-2-one
Cc1ccccc1[S](=O)(=O)NC(=O)Nc2ccc(nc2)[S](N)(=O)=O	MB4	5-({[(2-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide
CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c6ccc(Cl)cc6[nH]c15)NC4=O	MB5	(5as,12as,13as)-9-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1h,5h,6h-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
N[S](=O)(=O)c1ccc(NC(=O)N[S](=O)(=O)c2ccc(Cl)cc2)cn1	MB6	5-({[(4-chlorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide
Cc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2ccc(nc2)[S](N)(=O)=O	MB7	5-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide
C\C=C(C)/C(O)=O	MB8	(2z)-2-methylbut-2-enoic acid
Cn1c2cc(Cl)ccc2c3[C@@H](C#N)C4(CCNCC4)NC(=O)c13	MB9	(4r)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
CC[C@H](C)CN	MBA	2-methylbutylamine
CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(cc6C)N(C)C	MBB	2'-(3-methyl-4-dimethylaminophenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-benzimidazole
NC(=N)c1ccc(cc1)c2oc(cc2)c3[nH]c4ccc(cc4n3)C(N)=N	MBC	2-(5-{4-[amino(imino)methyl]phenyl}-2-furyl)-1h-benzimidazole-5-carboximidamide
Cc1cccc(O)c1O	MBD	3-methylcatechol
OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O	MBE	4-nitrophenyl beta-d-mannopyranoside
OC[C@H]1O[C@@H](O)[C@@H](F)[C@@H](O)[C@@H]1O	MBF	2-deoxy-2-fluoro-beta-d-mannopyranose
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	MBG	methyl beta-d-galactopyranoside
C[N@+](N)(CC(O)=O)Cc1ccccc1	MBH	(1r)-1-benzyl-1-(carboxymethyl)-1-methyldiazanium
Cc1ccc(Cl)cc1N2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(Br)cc4)C(O)=O	MBI	3-[(4-bromophenyl)carbonylamino]-4-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]benzoic acid
CN(C1=C(NCCCCN)N(Cc2ccc(Br)cc2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3	MBK	~{n}-[6-(4-azanylbutylamino)-1-[(4-bromophenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-~{n}-methyl-benzenesulfonamide
CCCCCn1cc(nc1N)c2ccccc2	MBL	1-pentyl-4-phenyl-imidazol-2-amine
Cc1oc2ccc(cc2c1)N=C(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c5cccnc5	MBM	n-{n'-(2-methyl-1-benzofuran-5-yl)-n-[(3s)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide
Cc1ccccc1	MBN	toluene
OC(=O)c1ccc([Hg])cc1	MBO	mercuribenzoic acid
CC(C)C(=O)COc1nc(N)nc2nc[nH]c12	MBP	1-[(2-amino-6,9-dihydro-1h-purin-6-yl)oxy]-3-methyl-2-butanol
Cc1ccc(OCC(/Nc2cc(C[C@H](N)C(O)=O)c(O)cc2O)=C\C=O)cc1	MBQ	2-hydroxy-5-({1-[(4-methylphenoxy)methyl]-3-oxoprop-1-enyl}amino)-l-tyrosine
BrC(Br)Br	MBR	tribromomethane
COCC#CC[C@@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(OC)cc2)C(O)=O	MBS	r-2-{[4'-methoxy-(1,1'-biphenyl)-4-yl]-sulfonyl}-amino-6-methoxy-hex-4-ynoic acid
CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C	MBT	3,7-bis(dimethylamino)phenothiazin-5-ium
CCn1cc(c2cc(Cn3ccnc3C)cc4C(=O)N(CCc24)[C@@H](C5CC5)c6cc(C)ccn6)c(n1)C(F)(F)F	MBU	(5p)-2-[(s)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1h-pyrazol-4-yl]-7-[(2-methyl-1h-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2h)-one
CCC1=C(C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4CC)C)C(=C3C)CCC(O)=O)c(C)c2CCC(O)=O	MBV	mesobiliverdin iv alpha
CN1C(=O)N(C2CCOCC2)c3nc(Nc4cn5ncnc5cc4C)ncc13	MBW	7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
C[C@H]1CN(C[C@H](C)O1)c2nc(SCCc3ccc(NC(=O)C=C)cc3)c(C#N)c4CC(C)(C)OCc24	MBX	~{n}-[4-[2-[[5-cyano-8-[(2~{s},6~{s})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide
OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2csc3c(O)ncnc23	MBY	(2r,3r,4s)-2-(hydroxymethyl)-1-[(4-hydroxythieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-3,4-diol
Cc1cccc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	MBZ	1-[2-deoxyribofuranosyl]-4-methyl-benzoimidazole-5'-monophosphate
CC1=C(N)C(=O)c2c(COC(N)=O)c3[C@@H](O)[C@@H](N)Cn3c2C1=O	MC	1,2-cis-1-hydroxy-2,7-diamino-mitosene
C[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	MC0	(s)-methylmalonyl-coenzyme a
COc1cccc(OC)c1C(=O)N[C@@H]([C@@H]2N[C@@H](C([O-])=O)C(C)(C)S2)C(=O)OC[C@H](N)C([O-])=O	MC1	methicillin acyl-serine
N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)Nc2ccc3ccccc3c2	MC2	n2-(l-phenylalanyl)-n1-(naphthalenyl)-l-arigninamide
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	MC3	1,2-dimyristoyl-rac-glycero-3-phosphocholine
CC(=O)/C(C)=C(/[O-])SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	MC4	2-methylacetoacetyl coa
Fc1ccccc1COc2ccc3cc(C[C@@H]4SC(=O)NC4=O)ccc3c2	MC5	(5s)-5-({6-[(2-fluorobenzyl)oxy]naphthalen-2-yl}methyl)-1,3-thiazolidine-2,4-dione
CC(C)(O\N=C(/C(=O)N[C@@H](CN=C1N[S@@](O)(OO1)N2N=C(N(C[C@@H](O)CO)C2=O)c3cc(O)c(O)cn3)C=O)c4csc(N)n4)C(O)=O	MC8	2-({[(1z)-1-(2-amino-1,3-thiazol-4-yl)-2-{[(1s)-2-{[(3r,5z)-3-{4-[(2r)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl}-3-hydroxy-1,2,3lambda~4~,4-dioxathiazolidin-5-ylidene]amino}-1-formylethyl]amino}-2-oxoethylidene]amino}oxy)-2-methylpropanoic acid
C[C@H](\C=C\[C@@H](O)C1CC1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C	MC9	calcipotriol
C[C@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	MCA	methylmalonyl-coenzyme a
CC=O	MCB	methylene carbonyl group
C[C@H](C(O)=O)C(=O)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	MCD	methylmalonyl(carbadethia)-coenzyme a
CCCl	MCE	chloroethyl group
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23	MCF	(8r)-3-(5-s-methyl-5-thio-beta-d-ribofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol
C[C@@](N)(C(O)=O)c1ccc(cc1)C(O)=O	MCG	(s)-(alpha)-methyl-4-carboxyphenylglycine
ClC(Cl)Cl	MCH	trichloromethane
OC(=O)C(=NC(=O)[C@@H](CS)CCc1ccccc1)c2sc(Cn3cnnn3)cc2	MCI	(2-mercaptomethyl-4-phenyl-butyrylimino)-(5-tetrazol-1-ylmethyl-thiophen-2-yl)-acetic acid
OC[C@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c2cccc(O)c2O)C(=O)OC[C@@H](NC(=O)c3cccc(O)c3O)C(O)=O	MCJ	n-[(2,3-dihydroxyphenyl)carbonyl]-o-[(2s)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-({n-[(2,3-dihydroxyphenyl)carbonyl]-l-seryl}oxy)propanoyl]-d-serine
N[C@@H](CO)C(=O)OC[C@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c2cccc(O)c2O)C(O)=O	MCK	n-[(2,3-dihydroxyphenyl)carbonyl]-o-[(2s)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-(l-seryloxy)propanoyl]-l-serine
CC(=NCCCC[C@H](N)C(O)=O)C(O)=O	MCL	nz-(1-carboxyethyl)-lysine
CC1=CC(=O)Oc2cc(N)ccc12	MCM	7-amino-4-methyl-chromen-2-one
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3Oc4nc5nc(N)nc(O)c5nc4C(=C3S)S)[C@@H](O)[C@H]2O	MCN	pterin cytosine dinucleotide
C[C@H](CS)C(=O)N1CCC[C@@H]1C(O)=O	MCO	1-(3-mercapto-2-methyl-propionyl)-pyrrolidine-2-carboxylic acid
C[C@@H]1CCN[C@H](C1)C(O)=O	MCP	2-carboxy-4-methylpiperidine
CSCC[C@@H](N)C1=N[C@H]([C@@H](SCCO)c2ccc(O)cc2)C(=O)N1CC(O)=O	MCQ	{(4s)-2-[(1r)-1-amino-3-(methylsulfanyl)propyl]-4-[(s)-[(2-hydroxyethyl)sulfanyl](4-hydroxyphenyl)methyl]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
OC(=O)CS	MCR	sulfanylacetic acid
N[C@@H](CSC(=O)CC(O)=O)C(O)=O	MCS	malonyl cysteine
Cc1ccc(O)c(O)c1	MCT	4-methylcatechol
CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)OC	MCU	methyl 4-o-methyl-beta-d-glucopyranuronate
COc1ccc(OC)c(CCc2csc3nc(N)nc(N)c23)c1	MCV	5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine
COC1=CC(=O)C=CC1=O	MCW	2-methoxycyclohexa-2,5-diene-1,4-dione
CC(C)(C)[C@H](NC(=O)NC1(C)CCCCC1)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](CC4CCC4)[C@@H](O)C(N)=O)C3(C)C	MCX	(1r,2s,5s)-n-[(2s,3r)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-n-[(1-methylcyclohexyl)c arbamoyl]-l-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1N	MCY	5-methyl-2'-deoxycytidine
C[C@H](OCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C	MCZ	(1s,3r,5z,7e,14beta,17alpha,20s)-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol
C[C@H](CCN)[C@@H](N)C(O)=O	MD0	5-amino-d-isoleucine
NC1=NC2=C(N[C@H](C=N2)C(\S)=C(S)/[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)NC(=Nc45)N)C(=O)N1	MD1	phosphoric acid 4-(2-amino-4-oxo-3,4,5,6,-tetrahydro-pteridin-6-yl)-2-hydroxy-3,4-dimercapto-but-3-en-yl ester guanylate ester
[CH2]=[C]=[CH]CNCCCCNC[CH]=[C]=[CH2]	MD2	n,n'-bis(2,3-butadienyl)-1,4-butane-diamine
OC(=O)[C@H](CSCc1ccc2ccccc2c1)NC(=O)C(O)=O	MD3	n-(carboxycarbonyl)-s-(naphthalen-2-ylmethyl)-l-cysteine
C[N+]1(C)[C@@H]2CC[C@H]1CC(C2)n3cc(nn3)c4ccncc4	MD4	(3-exo)-8,8-dimethyl-3-[4-(pyridin-4-yl)-1h-1,2,3-triazol-1-yl]-8-azoniabicyclo[3.2.1]octane
OC(=O)[C@H](CSCc1cccc(c1)[N+]([O-])=O)NC(=O)C(O)=O	MD5	n-(carboxycarbonyl)-s-(3-nitrobenzyl)-l-cysteine
OC(=O)CNC(=O)c1ncccc1O	MD6	n-[(3-hydroxypyridin-2-yl)carbonyl]glycine
OC(/C1CC1)=C(/C#N)C(=O)Nc2ccc(cc2)c3ccccc3	MD7	(2z)-n-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(O)cc3	MD8	(2~{s})-1-[(2~{r})-2-azanyl-3-phenyl-propanoyl]-~{n}-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
CC1=CC2=Cc3n4[Mg][N@@]5C(=CC1=N2)C=C(C)C5=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O	MD9	magnesium deuteroporphyrin ix
C[C@H]1O[C@@H](O)C[C@](C)(O)[C@@H]1O	MDA	2,6-dideoxy-3-c-methyl-beta-d-ribo-hexopyranose
COc1ccccc1NC(=O)N[C@H](C(=O)N(CC2CCCC2)CC(=O)NO)C(C)(C)C	MDB	(s)-n-(cyclopentylmethyl)-n-(2-(hydroxyamino)-2-oxoethyl)-2-(3-(2-methoxyphenyl)ureido)-3,3-dimethylbutanamide
CCN(CC)c1ccc2C=C(C(=O)N\C=C/N3C(=O)CCC3=O)C(=O)Oc2c1	MDC	n-[2-(1-maleimidyl)ethyl]-7-diethylaminocoumarin-3-carboxamide
O=CCC=O	MDD	malonaldehyde
CCCCC[C@@H](C/C=C/C(=O)SCCNC(=O)CCN[C@H](O)C(=O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)[n+]2c[nH]c3c(N)ncnc23)SCC=O	MDE	5-mercaptoethanol-2-decenoyl-coenzyme a
COC(=O)[C@@H](N)c1cc(O)cc(O)c1	MDF	meta, meta'-di-hydroxy-phenylalanine
CN1CN([C@@H]2O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)N	MDG	7n-methyl-8-hydroguanosine-5'-diphosphate
CN\C(=C/C)C(O)=O	MDH	n-methyldehydrobutyrine
CN([C@@H]1CCCc2c(ccc(C)c12)c3ccc4c(C)n[nH]c4c3)C(=O)c5ncccc5C(F)F	MDI	3-[bis(fluoranyl)methyl]-~{n}-methyl-~{n}-[(1~{r})-8-methyl-5-(3-methyl-1~{h}-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide
NC1=C(CO)C(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	MDJ	4-amino-1-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-3-(hydroxymethyl)pyridin-2(1h)-one
CC1=C(N)C=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C1=O	MDK	4-amino-1-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-3-methylpyridin-2(1h)-one
CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)C(F)(F)C(F)(F)F	MDL	[dehydroxy-n-methyl-tyrosyl-prolinyl]-[4,4,5,5,5-pentafluoro-3-oxy-1-[3-indolyl]-pent-2-yl]amine
O[P](O)(=O)C[P](O)(O)=O	MDN	methylenediphosphonic acid
C[C@H](N)C1=NC(=C)C(=O)N1CC(O)=O	MDO	{2-[(1s)-1-aminoethyl]-4-methylidene-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1N(C)C(O)=O)C(O)=O	MDP	n-carboxyl-n-methyl-beta-muramic acid
NC1=[N+](C[O-])C(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	MDQ	2'-deoxy-3-(oxidomethyl)cytidine 5'-(dihydrogen phosphate)
Cc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3	MDR	9-(2-deoxy-beta-d-ribofuranosyl)-6-methylpurine
CSCC[C@H](N)C(=O)N[S](=O)(=O)NCC1OC(C(O)C1O)n2cnc3c(N)ncnc23	MDS	n-[methionyl]-n'-[adenosyl]-diaminosulfone
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N(CO)C1=O	MDU	3-(hydroxymethyl)thymidine 5'-(dihydrogen phosphate)
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c2N=CN4[C@@H](O)[C@H](O)N=C34	MDV	(7s,8s)-3-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-7,8-dihydro-3h-imidazo[2,1-i]purine-7,8-diol
COc1ccc(cc1)[S](=O)(=O)N2CCc3cc(O)c(OC)cc3[C@@H]2C(=O)NO	MDW	(1r)-n,6-dihydroxy-7-methoxy-2-[(4-methoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
OC(=O)CCCCCCCCCCS	MDX	11-mercaptoundecanoic acid
COc1ccccc1c2ccc(NC(=O)\C(C#N)=C(\C)O)c(Cl)c2	MDY	(2z)-n-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide
CC(C)[C@@H](OC(=O)[C@@H](NC(=O)CCC[C@H](N)C(O)=O)[C@@H](C)S)C(O)=O	MDZ	n~6~-methyl-6-oxo-l-lysine-2-[(3-mercaptobutanoyl)oxy]-3-methylbutanoic acid
N[C@@H](CCSCO)C(O)=O	ME0	hydroxy-l-methionine
Clc1sc(cc1)C(=O)NCCNC(=O)c2ccc(cc2)N3C=CC=CC3=O	ME1	5-chloro-n-(2-(4-(2-oxopyridin-1(2h)-yl)benzamido)ethyl)thiophene-2-carboxamide
CCOCCOCCOC	ME2	1-ethoxy-2-(2-methoxyethoxy)ethane
CCOC(=O)C1CCCC1.Oc2ccc3n([Ru])c4c5ncccc5c6C(=O)NC(=O)c6c4c3c2.C#[O]	ME3	ruthenium-pyridocarbazole-3
Clc1c[nH]c2cc(ccc12)C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c4ccc(cc4)N5C=CC=CC5=O	ME4	3-chloro-n-((1r,2s)-2-(4-(2-oxopyridin-1(2h)-yl)benzamido)cyclohexyl)-1h-indole-6-carboxamide
Clc1sc(cc1)C(=O)N[C@@H]2CCC[C@@H]2NC(=O)c3ccc(cc3)N4C=CC=CC4=O	ME5	5-chloro-n-((1r,2s)-2-(4-(2-oxopyridin-1(2h)-yl)benzamido) cyclopentyl)thiophene-2-carboxamide
C[N+]1=C(N)C=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C1=O	ME6	[(2r,3s,5r)-5-(4-azanyl-3-methyl-2-oxo-pyrimidin-3-ium-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate
O=C1C=CC(=O)N1CCN2C(=O)C=CC2=O	ME7	1,1'-ethane-1,2-diylbis(1h-pyrrole-2,5-dione)
CSCC[C@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	ME8	[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] (2s)-2-azanyl-4-methylsulfanyl-butanoate
O=C1C=CC(=O)N1CCCCN2C(=O)C=CC2=O	ME9	1,1'-butane-1,4-diylbis(1h-pyrrole-2,5-dione)
CN[C@@H](Cc1ccccc1)C(O)=O	MEA	n-methylphenylalanine
CC(C)=C	MEB	2-methylprop-1-ene
CCNC(=O)OC	MEC	ethyl-carbamic acid methyl ester
CSCC[C@@H](N)C(O)=O	MED	d-methionine
CS	MEE	methanethiol
NC1=NC2=C(N3CN(C[C@H]3CN2)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1	MEF	n-({4-[(6ar)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9h)-yl]phenyl}carbonyl)-l-glutamic acid
C[C@@H](CC(O)=O)[C@H](N)C(O)=O	MEG	(2s,3s)-2-azanyl-3-methyl-pentanedioic acid
COC(C)(C)CCC[C@H](C)C\C=C\C(C)=C\C(O)=O	MEI	(2e,4e)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid
C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccc3	MEJ	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-n-[(1s)-1-phenylethyl]propanamide
OCCOCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F	MEK	3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-n-(2-hydroxyethoxy)-5-[(2-hydroxyethoxy)methyl]benzamide
NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C3CCCCC3)cc1	MEL	[((1r)-2-{(2s)-2-[({4-[amino(imino)methyl]benzyl}amino)carbonyl]azetidinyl}-1-cyclohexyl-2-oxoethyl)amino]acetic acid
C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(O)=O)S[C@@H]3CN[C@@H](C3)C(=O)N(C)C	MEM	(4r,5s,6s)-3-{[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CNC(=O)C[C@H](N)C(O)=O	MEN	n-methyl asparagine
O.O	MEO	oxygens bound to met sd
CO[C@@H]1[C@H](C)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O	MEP	phosphoric acid mono-[4-methoxy-3-methyl-5-(5-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethyl] ester
CNC(=O)CC[C@H](N)C(O)=O	MEQ	n5-methylglutamine
C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O	MER	(4r,5s)-3-{[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2s,3r)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1h-pyrrole-2-carboxylic acid
[O-][S](=O)(=O)CC[NH+]1CCOCC1	MES	2-(n-morpholino)-ethanesulfonic acid
CSCC[C@H](N)C(O)=O	MET	methionine
CSCC[C@H]([NH-])C([O-])=O	MET_LEO2	l-methionine c-terminal deprotonated fragment
CSCC[C@H]([NH-])C(O)=O	MET_LEO2H	l-methionine c-terminal protonated fragment
CSCC[C@H](N)C(O)=O	MET_LFOH	l-methionine free neutral
CSCC[C@H]([NH3+])C([O-])=O	MET_LFZW	l-methionine free zwitterion
CSCC[C@H]([NH-])[C-]=O	MET_LL	l-methionine-linking embedded fragment
CSCC[C@H]([NH3+])[C-]=O	MET_LSN3	l-methionine n-terminal protonated fragment
COC(=O)CN	MEU	o-methyl-glycine
C[C@@](O)(CCO)CC([O-])=O	MEV	(r)-mevalonate
CC1=Nc2ccccc2C(=O)N1	MEW	2-methylquinazolin-4(3h)-one
Oc1ccc(N2C(=O)Nc3ccccc23)c(O)c1	MEX	1-(2,4-dihydroxyphenyl)-1,3-dihydro-2h-benzimidazol-2-one
Oc1cc(O)c(cc1Cl)N2C(=O)Nc3cc(CN[S](=O)(=O)c4cccc5ccccc45)ccc23	MEY	n-{[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-2,3-dihydro-1h-benzimidazol-5-yl]methyl}naphthalene-1-sulfonamide
CC(=C\C(O)=O)/C(O)=O	MEZ	(2e)-2-methylbut-2-enedioic acid
C[C@@H](C(=O)Nc1cnccc1C)c2cncc(Cl)c2	MF0	(2r)-2-(5-chloropyridin-3-yl)-n-(4-methylpyridin-3-yl)propanamide
CCCCCCCCCCCCCCCCCCO[C@H](c1cccc2ccccc12)[P](O)(O)=O	MF1	[(s)-(naphthalen-1-yl)(octadecyloxy)methyl]phosphonic acid
C[C@@H]1CN(CCCCCCCCNC=O)C[C@H](C)O1	MF2	cis-2,6-dimethylmorpholinooctylcarbamyleseroline
N[C@@H](CCSC(F)(F)F)C(O)=O	MF3	2-amino-4-trifluoromethylsulfanyl-butyric acid
F[Mg--](F)(F)F	MF4	tetrafluoromagnesate(2-)
C[n+]1ccccc1/C=N/OCc2c(F)c(F)c(F)c(F)c2F	MF5	1-(1-methylpyridin-1-ium-2-yl)-n-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]methoxy]methanimine
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@@H](O[C@@H]3[C@@H]4O)[C@H](O)[C@@H]5O	MF6	(1s,3r,4r,6r,9s,11r,14r,15s,16r,18r)-4-(6-amino-9h-purin-9-yl)-9,11,15,16,18-pentahydroxy-2,5,8,10,12,17-hexaoxa-9lambda~5~,11lambda~5~-diphosphatricyclo[12.2.1.1~3,6~]octadecane-9,11-dione
CN(C=O)c1c(O)nc(N)nc1N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	MF7	n-{2-amino-5-[formyl(methyl)amino]-6-hydroxypyrimidin-4-yl}-2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosylamine
CN(C)C(=N)NC(N)=N	MF8	metformin
C[C@@H](CC(O)=O)Sc1ccc(Cl)cc1	MF9	(3s)-3-[(4-chlorophenyl)sulfanyl]butanoic acid
CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	MFA	alpha-l-1-methyl-fucose
CO[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	MFB	methyl beta-l-fucopyranoside
C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(O)c(F)c2)C(=O)N1CC(O)=O	MFC	5-[1-(3-fluoro-4-hydroxy-phenyl)-meth-(z)-ylidene]-3,5-dihydro-imidazol-4-one
CO[C@H](Cc1ccccc1)[C@H](C)\C=C(C)\C=C\[C@H](N)[C@H](C)C(O)=O	MFD	(2s,3s,8s,9s)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
Clc1ccc(CNc2ncnc3ccccc23)cc1	MFE	~{n}-[(4-chlorophenyl)methyl]quinazolin-4-amine
COC(=O)C[C@@H](N)C[C@@H](O)\C=C\C(C)=C/[C@H](C)CC(/C)=C/C=C/[C@H](N)[C@@H]1C[C@@H](O)[C@H](C)[C@@H](O1)/C=C/C	MFF	methyl (3~{s},5~{r},6~{e},8~{z},10~{r},12~{e},14~{e},16~{s})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{s},4~{r},5~{s},6~{s})-5-methyl-4-oxidanyl-6-[(~{e})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoate
Fc1ccc(CCC(=C)C=N)cc1	MFG	(1z)-4-(4-fluorophenyl)-2-methylidenebutan-1-imine
N[C@H](CNC(O)=O)Cc1ccc(O)cc1	MFH	[(2~{s})-2-azanyl-3-(4-hydroxyphenyl)propyl]carbamic acid
CCC\C=C/CC\C=C/C=C/CO[C@@H](c1cccc2ccccc12)[P](O)(O)=O	MFJ	[(r)-{[(2e,4z,8z)-dodeca-2,4,8-trien-1-yl]oxy}(naphthalen-1-yl)methyl]phosphonic acid
CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	MFK	decanoyl-coa
CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(NC(=O)OC(C)(C)C)C3=O	MFL	tert-butyl n-[1-[(2s)-3-cyclopropyl-1-[[(2s,3r)-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3s)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
OC(=O)CCN1C(=S)SC(=C/c2oc(cc2)c3ccc(Cl)cc3)/C1=O	MFM	(e)-3-(5((5-(4-chlorophenyl)furan-2-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid
OC(=O)CCC([C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)NCCc1ccc(OCc2coc(CNC=O)c2)cc1)C(O)=O)C(O)=O)C(O)=O)C(O)=O	MFN	n-[4,5,7-tricarboxyheptanoyl]-l-gamma-glutamyl-n-{2-[4-({5-[(formylamino)methyl]-3-furyl}methoxy)phenyl]ethyl}-d-glutamine
CC(=O)N(c1ccc2ccccc2c1)c3nc4C(=O)N=C(N)Nc4n3[C@H]5C[C@H](O)[C@@H](CO[P](O)(O)=O)O5	MFO	[(2~{r},3~{s},5~{r})-5-[2-azanyl-8-[ethanoyl(naphthalen-2-yl)amino]-6-oxidanylidene-3~{h}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
CN(C)C[C@@H](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3ccc(C)cc3Br)cc1	MFP	((2-bromo-4-methylphenyl){6-[(4-{[(2r)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino)acetonitrile
CN(C)C[C@H](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3ccc(C)cc3Br)cc1	MFQ	((2-bromo-4-methylphenyl){6-[(4-{[(2s)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino)acetonitrile
COc1ccnc2[nH]cc(c3ccnc(N)n3)c12	MFR	4-(4-methoxy-1h-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CN1C(=O)N(C=C(C)C1=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	MFT	3-methylthymidine 5'-(dihydrogen phosphate)
CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	MFU	methyl alpha-l-fucopyranoside
C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(O)c(C)c2)C(=O)N1CC(O)=O	MFV	{(4z)-2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-methylphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
O=C1CCCC1	MFW	cyclopentanone
COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(O)=O	MFX	1-cyclopropyl-6-fluoro-8-methoxy-7-[(4as,7as)-octahydro-6h-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
O[S](=O)(=O)CCNCc1ccc(Cl)cc1	MFY	2-[(4-chlorobenzyl)amino]ethanesulfonic acid
OCC#Cc1c[nH]c2c(Cl)ccc(Cl)c12	MFZ	3-(4,7-dichloro-1h-indol-3-yl)prop-2-yn-1-ol
[Mg++]	MG	magnesium ion
Nc1ccc(cn1)[S](=O)(=O)N2CCN(CC2)c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F	MG0	2-(4-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CN1C(=Nc2n(cnc2C1=O)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)N	MG1	2'-deoxy-1-methylguanosine 5'-(dihydrogen phosphate)
FC(F)(F)c1ccccc1[S](=O)(=O)[C@H]2CN[C@@H](C2)C(=O)NC3(CC3)C=N	MG2	(2s,4r)-n-[1-(iminomethyl)cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonyl-pyrrolidine-2-carboxamide
CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc4c(Cl)ccc(Cl)c4Sc5ncccc5CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1=O	MG3	(7s,10s,13s)-10-(4-aminobutyl)-7-(3-aminopropyl)-17,20-dichloro-13-[(1h-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5h)-trione
CCC(=O)O[C@H]1[C@H](O)O[C@H](CO[S](N)(=O)=O)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC	MG5	2,3,4-tri-o-propanoyl-6-o-sulfamoyl-beta-d-glucopyranose
C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13	MG7	7-methylguanosine
CCCCCCCC(=O)N(C)CC(O)C(O)C(O)C(O)CO	MG8	n-octanoyl-n-methylglucamine
CC#C[C@H]1CN(CCN1c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3	MG9	2-{4-[(2s)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	MGA	beta-methyl-d-galactoside
CC(/C=N/NC(N)=N)=N\NC(N)=N	MGB	methylglyoxal bis-(guanylhydrazone)
CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	MGC	methyl 2-acetamido-2-deoxy-alpha-d-galactopyranoside
NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)C(=C3S)S)C(=O)N1	MGD	2-amino-5,6-dimercapto-7-methyl-3,7,8a,9-tetrahydro-8-oxa-1,3,9,10-tetraaza-anthracen-4-one guanosine dinucleotide
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)COC(=O)CCCCCCCCCCCC	MGE	(1s)-2-(alpha-l-allopyranosyloxy)-1-[(tridecanoyloxy)methyl]ethyl palmitate
F[Mg-](F)F	MGF	trifluoromagnesate
NC(=[NH2+])NCCC[C@@H](NC(=O)CC(O)=O)C(O)=O	MGG	2-(2-carboxy-acetylamino)-5-guanidino-pentanoic acid
COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CN(CC(O)=O)C(=O)CCc2ccccc2	MGH	methyl n-(carboxymethyl)-n-(3-phenylpropanoyl)glycyl-d-histidinate
COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2O)cc1O	MGI	methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate
CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc2ccccc2)CC(O)=O	MGJ	n-(carboxymethyl)-n-(3-phenylpropyl)glycyl-n-methyl-l-histidinamide
COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CCCc2ccccc2)CC(O)=O	MGK	methyl n-(carboxymethyl)-n-(3-phenylpropyl)glycyl-l-histidinate
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	MGL	methyl beta-d-glucopyranoside
CN(CCO[P@@](O)(=O)O[P](O)(O)=O)CC/C=C(C)/CC\C=C(/C)CCC=C(C)C	MGM	2-[methyl-(5-geranyl-4-methyl-pent-3-enyl)-amino]-ethyl-diphosphate
C[C@](N)(CCC(N)=O)C(O)=O	MGN	2-methyl-glutamine
C[n+]1cn([C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)c3C=C(N)NC(=O)c13	MGO	[[(2r,3s,4r,5r)-5-(6-amino-3-methyl-4-oxo-5h-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
C[n+]1cn([C@@H]2O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13	MGP	7-methyl-guanosine-5'-triphosphate
NC1=Nc2n(c[n+](Cc3ccccc3)c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O	MGQ	7-benzyl guanine monophosphate
CN(C)c1ccc(cc1)C(c2ccccc2)=C3C=CC(C=C3)=[N+](C)C	MGR	malachite green
CO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1OC	MGS	methyl 4,6-dideoxy-4-{[(2r)-2,4-dihydroxybutanoyl]amino}-2-o-methyl-alpha-d-mannopyranoside
CN1CN([C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)N	MGT	7n-methyl-8-hydroguanosine-5'-triphosphate
NC1=Nc2n(c[n+](Cc3ccc(F)cc3)c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O	MGV	p-fluoro-7-benzyl guanine monophosphate
COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CCc2ccccc2)CC(O)=O	MGW	methyl n-(carboxymethyl)-n-(2-phenylethyl)glycyl-l-histidinate
CNC(N)=N	MGX	1-methylguanidine
CNCC(O)=O	MGY	n-methylglycine
OC(=O)[C@H](Oc1cccc(c1)C(F)(F)F)c2ccc(Cl)cc2	MGZ	(2r)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid
[Fe]|1|2|3|N4=C5C=C6N|1=C(C=C7N|2=C(C=C8N|3=C(C=C4C(=C5CC)C)C(=C8CCC(O)=O)C)C(=C7C)CCC(O)=O)C(=C6C)CC	MH0	mesoheme
Cn1cnc(C[C@H](N)C(O)=O)c1	MH1	1-methyl-l-histidine
O[Mn++]	MH2	manganese ion, 1 hydroxyl coordinated
O[Mn+3]	MH3	manganese ion, 1 hydroxyl coordinated
CN1CCN(CC1)c2ccc(Nc3ncc4CCc5c(nn(C)c5c4n3)C(=O)NCc6ccnc(C)c6)cc2	MH4	1-methyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-n-[(2-methylpyridin-4-yl)methyl]-4,5-dihydro-1h-pyrazolo[4,3-h]quinazoline-3-carboxamide
Cc1sc(CNc2cccc(c2)C(O)=O)cc1	MH5	3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
OCC(=N)C(O)=O	MH6	3-hydroxy-2-iminopropanoic acid
CCCCNc1ncc(C(=O)N(C)CCCC)c(N[C@@H]2CC[C@@H](O)CC2)n1	MH7	n-butyl-2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-n-methylpyrimidine-5-carboxamide
C[C@](N)(CCCC=C)C(O)=O	MH8	(2s)-2-amino-2-methylhept-6-enoic acid
CCCCCCC/C=C/C=C/C(O)=O	MH9	(2e,4e)-dodeca-2,4-dienoic acid
NC(=O)CN(CC(O)=O)CC(O)=O	MHA	(carbamoylmethyl-carboxymethyl-amino)-acetic acid
Cc1cc(ccc1O)N=Nc2ccccc2C(O)=O	MHB	2-((3'-methyl-4'-hydroxyphenyl)azo)benzoic acid
SCCC(=O)N1CCc2c(C1)[nH]c3ccccc23	MHC	3-mercapto-1-(1,3,4,9-tetrahydro-b-carbolin-2-yl)-propan-1-one
Cn1cc(O)c2ccccc12	MHD	1-methyl-1h-indol-3-ol
CC(C)(C)CCC(=O)C(O)=O	MHE	5,5-dimethyl-2-oxohexanoic acid
NC1=NC(=O)C2=C(NC[C@@H]3CN(CN23)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1	MHF	5,10-methenyl-6,7,8-trihydrofolic acid
CC[C@H](C)CCN1CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)NC	MHG	2-methyl, 7-(3-methyl-pentane), guanosine-5'-monophosphate
CCCCCC[P@](O)(=O)OC	MHH	methyl hydrogen (r)-hexylphosphonate
C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O	MHI	l-ala-gamma-d-glu-meso-diaminopimelic acid
N[S](=O)(=O)c1cccc2ccccc12	MHK	naphthalene-1-sulfonamide
CN[C@@H](CC(C)(C)O)C(O)=O	MHL	n-methyl-4-hydroxy-leucine
CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Fe@]46N2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C	MHM	[7,12-diethyl-3,8,13,17-tetramethyl-21h,23h-porphine-2,18-diporpanoto-(2)-n21,n22,n23,n24,]iron
CC(C)CCCCCO	MHN	6-methylheptan-1-ol
C[S@](=O)CC[C@H](N)C(O)=O	MHO	s-oxymethionine
C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	MHQ	desmosterol
CCCOc1ccnc2[nH]cc(c3ccnc(N)n3)c12	MHR	4-(4-propoxy-1h-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
Cn1cncc1C[C@H](N)C(O)=O	MHS	n1-methylated histidine
CS[C@@H]1CN2CCC1CC2	MHT	(3s)-3-(methylsulfanyl)-1-azabicyclo[2.2.2]octane
CN[C@@H](Cc1ccc(cc1)N(C)C)C(O)=O	MHU	4-n,n-(dimethylamino)-l-phenylalanine
OC(=O)[C@@H]1CC(=O)CCN1	MHV	4-oxo-l-pipecolic acid
OC(=O)c1ncccc1O	MHW	3-hydroxypicolinic acid
[Fe+]C(=O)[Fe+]1SCNCS1.[C-]#N.[C-]#N.[C-]#[O+].[C-]#[O+].[C-]#[O+]	MHX	binuclear [fefe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-co form)
C[C@@H](O)[C@H](N)C1=N\C(=C/c2cc(F)c(O)c(F)c2)C(=O)N1CC(O)=O	MHY	{(4z)-2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
CN(CCCNN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	MHZ	5'-deoxy-5'-[(3-hydrazinopropyl)methylamino]adenosine
CNC(=O)C(F)(F)[C@H](O)[C@@H](N)CC1CCCCC1	MI0	(3r,4s)-4-azanyl-5-cyclohexyl-2,2-difluoro-3-hydroxy-n-methyl-pentanamide
C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N	MI1	3-{(3r,4r)-4-methyl-3-[methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile
Cc1ccccc1c2[nH]c3ccc(cc3c2)C(N)=N	MI2	2-(2-methylphenyl)-1h-indole-5-carboximidamide
CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC=Nc34	MI3	3'-o-{[2-(methylamino)phenyl]carbonyl}inosine 5'-(tetrahydrogen triphosphate)
C[C@@H](/C=C/C[C@@H](O)CC12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5\C(CCC[C@]45C)=C\C=C6/C[C@@H](O)C(=C)[C@H](O)C6	MI4	(1r,3r,7e,17beta)-17-{(1s,2e,5r)-5-hydroxy-1-methyl-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
Cn1cc(cn1)c2cnn3c(Nc4snc(C)c4)cc(nc23)[C@@H]5CCCNC5	MI5	n-(3-methylisothiazol-5-yl)-3-(1-methyl-1h-pyrazol-4-yl)-5-[(3r)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CC(C)(C)C[C@H]1N[C@H]([C@@H](c2cccc(Cl)c2F)[C@]13C(=O)Nc4cc(Cl)ccc34)C(=O)NCCN5CCOCC5	MI6	(2'r,3r,4'r,5'r)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-n-(2-morpholin-4-ylethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
COc1cccc2cn[nH]c12	MI7	7-methoxy-1h-indazole
COC(=O)C[C@@H](N)C[C@@H](O)/C=C/C(C)=C\[C@H](C)C/C(C)=C/C=C/[C@@H](N)[C@@H]1C[C@@H](O)[C@H](C)[C@@H](O1)\C=C\C	MI8	methyl (3~{s},5~{r},6~{e},8~{z},10~{r},12~{e},14~{e},16~{r})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{s},4~{r},5~{s},6~{s})-5-methyl-4-oxidanyl-6-[(~{e})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoate
CCC1=C(C)C2=NC1=Cc3n4c(C=C5N=C(C=C6[N@](C(=C2)C(=C6CCC(O)=O)C)[Mo]4=O)C(=C5C)CCC(O)=O)c(CC)c3C	MI9	oxomolybdenum mesoporphyrin ix
CSc1nc(NCC=C(C)C)c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1	MIA	2-methylthio-n6-isopentenyl-adenosine-5'-monophosphate
Cn1cc(/C=C/C(C)=O)c2ccccc12	MIB	(3e)-4-(1-methyl-1h-indol-3-yl)but-3-en-2-one
C[C@@](O)([C@H](CC(O)=O)C(O)=O)C(O)=O	MIC	alpha-methylisocitric acid
NC(=N)c1ccc(C[C@@H](NC(=O)CN[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCCC4)cc1	MID	1-[n-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-d-phenylalanyl]piperidine
CC(=O)C=O	MIE	methylglyoxal
OC[C@H]1O[C@@]2(SC(=N)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O	MIF	(5r,7r,8s,9s,10r)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-imino-6-oxa-1-thia-3-azaspiro[4.5]decan-4-one
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	MIG	(2r,3r,4r,5s)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
[O-][n+]1ccc2c(cc(nc2c1c3c(Cl)cccc3Cl)C4CCNCC4)c5ccc(F)cc5F	MIH	8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperidin-4-yl-1,7-naphthyridine 7-oxide
COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O	MII	methicillin
CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(NC(=O)Cc4ccccc4)C3=O	MIJ	(2~{r},3~{s})-3-[[(2~{s})-3-cyclopropyl-2-[2-oxidanylidene-3-(2-phenylethanoylamino)pyridin-1-yl]propanoyl]amino]-~{n}-methyl-2-oxidanyl-4-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]butanamide
N[C@@H](CCCCN=C(N)c1ccncc1)C(O)=O	MIK	methyl isonicotinimidate lysine
CC1=C(C=C(C#N)C(=O)N1)c2ccncc2	MIL	milrinone
Cc1nccn1CCCCc2ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3)cc2	MIM	[cyclohexylethyl]-[[[[4-[2-methyl-1-imidazolyl-butyl]phenyl]acetyl]-seryl]-lysinyl]-amine
CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NC[C@@H]3CC[C@@H](N)CC3	MIN	methyl-phe-pro-amino-cyclohexylglycine
Cc1cc(N)on1	MIO	3-methyl-1,2-oxazol-5-amine
CC(C)O[P](O)(O)=O	MIP	monoisopropyl ester phosphonic acid
O=C1CC[C@H](N2C(=O)c3ccc(cc3C2=O)N4CCOCC4)C(=O)N1	MIQ	2-[(3s)-2,6-dioxopiperidin-3-yl]-5-(morpholin-4-yl)-1h-isoindole-1,3(2h)-dione
CCO[P@@](O)(=O)OC[C@H](N)C(O)=O	MIR	monoethylphosphorylserine
CC(C)O[P@@](O)(=O)OC[C@H](N)C(O)=O	MIS	monoisopropylphosphorylserine
C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=[NH2+])N[S](=O)(=O)c2cccc3C[C@@H](C)CNc23	MIT	amino{[(4s)-5-[(2r,4r)-2-carboxy-4-methylpiperidin-1-yl]-4-({[(3r)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}amino)-5-oxopentyl]amino}methaniminium
NCCCN1CCN(CC1)C(=O)[C@H](CCCN=C(N)N)N[S](=O)(=O)c2cccc(c2)C(F)(F)F	MIU	n-{(1s)-1-{[4-(3-aminopropyl)piperazin-1-yl]carbonyl}-4-[(diaminomethylene)amino]butyl}-3-(trifluoromethyl)benzenesulfonamide
CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC	MIV	mycinamicin iv
CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c2sc3ccc(cc3c2)C(F)(F)[P](O)(O)=O)C(C)(C)C)c4ccc5scnc5c4	MIW	n-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-l-valyl-l-prolyl-n~3~-(1,3-benzothiazol-5-yl)-n,n-dimethyl-beta-alaninamide
OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12	MIX	1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-anthracenedione
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)N(C)C	MIY	(4s,4as,5ar,12as)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
Cc1cc(C)[n+](CCc2c[nH]cn2)c(C)c1	MIZ	1-[2-(1h-imidazol-4-yl)ethyl]-2,4,6-trimethylpyridinium
CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(NC(=O)CCc4ccccc4)C3=O	MJ0	(2r,3s)-3-[[(2s)-3-cyclopropyl-2-[2-oxidanylidene-3-(3-phenylpropanoylamino)pyridin-1-yl]propanoyl]amino]-n-methyl-2-oxidanyl-4-[(3s)-2-oxidanylidenepyrrolidin-3-yl]butanamide
C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(O)c(F)c2F)/C(=O)N1CC(O)=O	MJ1	{(4z)-2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-[(2,3-difluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
Cc1cc(C)cc(c1)[S](N)(=O)=O	MJ2	3,5-dimethylbenzenesulfonamide
CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H]1NC(C)=O)C(O)=O	MJ3	(2~{s},3~{s},4~{r},5~{s},6~{r})-4,5-diacetamido-6-[[[(2~{r},3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxane-2-carboxylic acid
C[C@@H](O)CNCc1sc(C)cc1	MJ4	(2r)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol
Cc1ccc(Oc2ccccc2)c(O)c1	MJ5	5-methyl-2-phenoxyphenol
CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c2sc3ccc(cc3c2)C(F)(F)[P](O)(O)=O)C(C)(C)C)c4ccc(Br)cc4	MJ6	n-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-l-valyl-l-prolyl-n~3~-(4-bromophenyl)-n,n-dimethyl-beta-alaninamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCCNCc4cccc(c4)c5ccc(Cl)cc5)[C@@H](O)[C@H]3O	MJ7	5'-s-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@H](CN)C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	MJ8	5'-({[(2r)-3-amino-2-{[2-({n-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}propyl]sulfonyl}amino)-5'-deoxyadenosine
C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H](C)C=CC2=C1	MJA	(3r,5r)-3,5-dihydroxy-7-[(1s,2s,6r,8s,8ar)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid
OCCN1CCNCC1	MJB	2-piperazin-1-ylethanol
C[C@@H](CCO[P](O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC/C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C	MJC	dolichyl phosphate mannose
CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5	MJD	(3s,3ar,5r,7as,8s)-hexahydro-4h-3,5-methanofuro[2,3-b]pyran-8-yl {(2s,3r)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
Cc1sc2c(c1)n(nc2c3ccc(cc3)C(O)=O)C(=O)c4c(Cl)cccc4Cl	MJE	4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid
OC(=O)C([C@@H](CC(=O)c1ccc(Cl)cc1)c2ccccc2)C(O)=O	MJF	[(1r)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
COc1cc(C)c(Sc2sc(NC(=O)c3ccc(CN[C@@H](C)C(C)(C)C)cc3)nc2)cc1C(=O)N4CCN(CC4)C(C)=O	MJG	n-[5-({5-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-2-methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-({[(1s)-1,2,2-trimethylpropyl]amino}methyl)benzamide
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCCc3c[nH]cn3	MJH	(2~{s})-1-[(2~{r})-2-azanyl-3-phenyl-propanoyl]-~{n}-[2-(1~{h}-imidazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CCCCCCCCCCCCCCCCOC[C@H](COCC(F)(F)F)O[P@@](O)(=O)OC	MJI	1-hexadecyl-3-trifluoroethyl-sn-glycero-2-phosphate methane
CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)COC(C)=O)C(O)=O	MJJ	methyl 9-o-acetyl-5-acetamido-3,5-dideoxy-d-glycero-alpha-d-galacto-non-2-ulopyranosidonic acid
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3sc(Br)cc3	MJK	(2~{s})-1-[(2~{r})-2-azanyl-3-phenyl-propanoyl]-~{n}-[(5-bromanylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(O)=O	MJL	(2~{s},3~{s},4~{r},5~{r},6~{r})-4,5-diacetamido-6-[[[(2~{r},3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxane-2-carboxylic acid
CC1=C(C(=O)[C@H]2CCCCC2=N1)c3ccc(Oc4ccccc4)cc3	MJM	(4as)-2-methyl-3-(4-phenoxyphenyl)-5,6,7,8-tetrahydroquinolin-4(4ah)-one
CNC(=O)[C@@H](CC1CCN(CC1)C(=O)Cc2ccc3NC(=O)C=C(C)c3c2)NC(=O)c4ccc(cn4)c5ccccc5	MJN	n-[(2r)-1-(methylamino)-3-{1-[(4-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetyl]piperidin-4-yl}-1-oxopropan-2-yl]-5-phenylpyridine-2-carboxamide
C[C@@H]1O[C@H](NC(=O)c2cccc(c2)c3ccccc3)[C@@H](O)[C@H](O)[C@@H]1O	MJO	n-(beta-l-fucopyranosyl)-biphenyl-3-carboxamide
NCC(=O)Nc1ccc(Oc2ccc3[nH]cc(C#N)c3c2)cc1	MJP	2-azanyl-n-[4-[(3-cyano-1h-indol-5-yl)oxy]phenyl]ethanamide
CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(Cc3ccccc3)C(=O)c4ccc(Cl)cc4O2	MJQ	n-(3-azanylpropyl)-n-[(1r)-1-[7-chloranyl-4-oxidanylidene-3-(phenylmethyl)chromen-2-yl]-2-methyl-propyl]-4-methyl-benzamide
Cc1n[nH]cc1NC(=O)Cc2cccc(Cl)c2	MJR	2-(3-chlorophenyl)-n-(3-methyl-1h-pyrazol-4-yl)acetamide
COB(O)[C@@H](N)CCCC[NH3+]	MJS	(5r)-5-amino-5-[hydroxy(methoxy)boranyl]pentan-1-aminium
N[S](=O)(=O)c1c2ccccc2cc3ccccc13	MJT	anthracene-9-sulfonamide
N[C@H]1CCN(C1)c2nc(Sc3cnc4nccnc4c3)nc5[nH]c6ccccc6c25	MJU	(3s)-1-[2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-9h-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-amine
Fc1ccc(cc1)C(=O)NCCN2CCC(CC2)N3C(=O)Nc4cc(Cl)ccc34	MJV	n-{2-[4-(5-chloro-2-oxo-2,3-dihydro-1h-benzimidazol-1-yl)piperidin-1-yl]ethyl}-4-fluorobenzamide
Nc1ccccc1OCc2ccccc2	MJW	2-phenylmethoxyaniline
NC(=N)c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(O)=O	MJX	{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid
C[C@@H](CN1CCC2(CC1)N(CNC2=O)c3cccc(F)c3)NC(=O)c4ccc(Br)cc4	MJY	4-bromo-n-{(2s)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide
CC(=O)N[C@@H]1[C@@H](N)[C@H](O)[C@H](O[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(O)=O	MJZ	(2s,3s,4r,5r,6r)-5-(acetylamino)-4-amino-6-{[(r)-{[(r)-{[(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxytetrahydro-2h-pyran-2-carboxylic acid
CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO[P](O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	MK0	1-o-[(s)-hydroxy{[(4s,8s,16s,20s)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-beta-d-mannopyranose
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)Cc5cccnc5	MK1	n-[2(r)-hydroxy-1(s)-indanyl]-5-[(2(s)-tertiary butylaminocarbonyl)-4(3-pyridylmethyl)piperazino]-4(s)-hydroxy-2(r)-phenylmethylpentanamide
Nc1nccc(Nc2cc3cn[nH]c3c(c2)c4oc5ccccc5c4)n1	MK2	n~4~-[7-(1-benzofuran-2-yl)-1h-indazol-5-yl]pyrimidine-2,4-diamine
Nc1nccc(Nc2ccc(O)c(c2)c3ccc4cc(sc4c3)C(=O)N=C)n1	MK3	6-{5-[(2-aminopyrimidin-4-yl)amino]-2-hydroxyphenyl}-n-methylidene-1-benzothiophene-2-carboxamide
OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(Br)cc(Br)cc2Br	MK4	{5-chloro-2-[(2,4,6-tribromobenzyl)carbamoyl]phenoxy}acetic acid
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)[S](=O)(=O)c2ccc(OC)cc2	MK5	2-[(dichloroacetyl)amino]ethyl [(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2s)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
Cc1cc(OCCC[S](C)(=O)=O)cc(C)c1c2cccc(COc3cc4C[C@H]5[C@@H]([C@H]5c4cn3)C(O)=O)c2	MK6	(5ar,6s,6as)-3-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl}methoxy)-5,5a,6,6a-tetrahydrocyclopropa[4,5]cyclopenta[1,2-c]pyridine-6-carboxylic acid
O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NC2CCNCC2	MK7	(2s,5r)-1-formyl-n-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide
CCCC[C@](C)(N)C(O)=O	MK8	2-methyl-l-norleucine
CCN(CC)CCCCNc1ncc2CN(C(=O)N(Cc3cccc(NC(=O)C=C)c3)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl	MK9	n-(3-{[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-{[4-(diethylamino)butyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2h)-yl]methyl}phenyl)prop-2-enamide
C[C@@H](CN1CCC(CC1)N2C(=O)Nc3ccccc23)NC(=O)c4ccc(F)cc4	MKA	4-fluoro-n-{(2s)-1-[4-(2-oxo-2,3-dihydro-1h-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl}benzamide
O=C1Nc2ccc(cc2O1)[S](=O)(=O)N3CCN(CC3)C(=O)c4ccc5[nH]ccc5c4	MKB	6-[4-(1~{h}-indol-5-ylcarbonyl)piperazin-1-yl]sulfonyl-3~{h}-1,3-benzoxazol-2-one
CCOCN1C(=O)NC(=O)C(=C1Cc2ccccc2)C(C)C	MKC	6-benzyl-1-ethoxymethyl-5-isopropyl uracil
CCCCCC[C@](C)(N)C(O)=O	MKD	(2s)-2-amino-2-methyloctanoic acid
CC(=O)[C@@H](N)CCC(O)=O	MKE	(4s)-4-amino-5-oxohexanoic acid
CN(C)C(=O)OC[C@H](N)C(O)=O	MKF	(2~{s})-2-azanyl-3-(dimethylcarbamoyloxy)propanoic acid
C[C@@H](CN1CCC2(CC1)OC(=O)NC[C@H]2c3cccc(F)c3)NC(=O)c4ccc(F)cc4	MKG	4-fluoro-n-{(2s)-1-[(5r)-5-(3-fluorophenyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}benzamide
OC([C@H]1CCCN1[S](=O)(=O)CCCN2C=CC(=O)NC2=O)(c3ccccc3)c4ccccc4	MKH	1-[3-({(2r)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl}sulfonyl)propyl]pyrimidine-2,4(1h,3h)-dione
CN(C(=O)Cc1cccc(Cl)c1)c2cnccc2C	MKI	2-(3-chlorophenyl)-n-methyl-n-(4-methylpyridin-3-yl)acetamide
CC(=O)N1CCN(CCC[C@]2(CN(N=C2C(C)=O)c3cc(C)ccc3F)c4ccccc4)CC1	MKK	1-[(4r)-4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-4,5-dihydro-1h-pyrazol-3-yl]ethanone
CCN(CC)CCO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1	MKM	3beta-(2-diethylaminoethoxy)androst-5-en-17-one
[nH]1ccc(n1)c2sc(cc2)c3sccc3	MKN	3-(5-thiophen-2-ylthiophen-2-yl)-1~{h}-pyrazole
Cc1[o+]ccc2O[V]3([O-])([O-])(Oc4cc[o+]c(C)c4O3)Oc12	MKO	8,8-bis($l^{1}-oxidanyl)-2,2'-dimethyl-8,8'-spirobi[3$l^{4},7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1(6),2,4-triene]
Cc1ccc(cc1c2cnc3N(C(=O)Nc3c2)C(C)(C)C)C(=O)Nc4ccon4	MKP	3-(3-tert-butyl-2-oxo-2,3-dihydro-1h-imidazo[4,5-b]pyridin-6-yl)-4-methyl-n-(1,2-oxazol-3-yl)benzamide
N[S](=O)(=O)c1cc(cc(c1)c2ccccc2)c3ccccc3	MKQ	3,5-diphenylbenzenesulfonamide
CC(=O)N1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2C(C)=O)c5ccccc5)CC1	MKR	1-{(3r,3ar)-3-[3-(4-acetylpiperazin-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydro-3h-pyrazolo[5,1-c][1,4]benzoxazin-2-yl}ethanone
COc1c(O)cc2Oc3cc(O)c(CC=C(C)C)c(O)c3C(=O)c2c1CC=C(C)C	MKS	1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9h-xanthen-9-one
CC(C)=CCc1c(O)cc2Oc3cc(O)c(O)c(CC=C(C)C)c3C(=O)c2c1O	MKT	1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9h-xanthen-9-one
COc1c(O)cc2Oc3cc4OC(C)(C)CCc4c(O)c3C(=O)c2c1CC=C(C)C	MKU	5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2h,6h-pyrano[3,2-b]xanthen-6-one
Brc1[nH]cc(Br)c1Br	MKV	2,3,4-tribromo-1h-pyrrole
CCC(=O)N1CCN2[C@@H](COc3cnc4cc(c(Cl)cc4c23)c5c(C)ccc6n[nH]cc56)C1	MKW	1-[(7r)-16-chloro-15-(5-methyl-1h-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one
C[C@@H](O)[C@@H]1NC(=O)N(C1=O)c2ncnc3n(cnc23)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O	MKX	[(2~{r},3~{s},4~{r},5~{r})-3,4-bis(oxidanyl)-5-[6-[(4~{s})-4-[(1~{r})-1-oxidanylethyl]-2,5-bis(oxidanylidene)imidazolidin-1-yl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CCOC(=O)CN1C(Sc2cc(O)ccc12)=NC(N)=N	MKY	ethyl [(2z)-2-(carbamimidoylimino)-6-hydroxy-1,3-benzothiazol-3(2h)-yl]acetate
CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4c(C)ccc5[nH]ncc45	MKZ	1-[4-[6-chloranyl-7-(5-methyl-1~{h}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
N[C@@H](Cc1ccc(cc1)c2cc(O[C@H](c3ccc(cc3)c4cccc(F)c4)C(F)(F)F)nc(N)n2)C(O)=O	ML0	4-{2-amino-6-[(1r)-2,2,2-trifluoro-1-(3'-fluorobiphenyl-4-yl)ethoxy]pyrimidin-4-yl}-l-phenylalanine
COc1ccc2[nH]cc(CCNC(C)=O)c2c1	ML1	n-[2-(5-methoxy-1h-indol-3-yl)ethyl]acetamide
COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1	ML2	n-[2-(2-iodo-5-methoxy-1h-indol-3-yl)ethyl]acetamide
C[N+](C)(C)CCSC[C@H](N)C(O)=O	ML3	2-{[(2r)-2-amino-2-carboxyethyl]sulfanyl}-n,n,n-trimethylethanaminium
Cc1ccccc1c2ccccc2CNc3cnc(cn3)c4ccc(C[C@H](N)C(O)=O)cc4	ML4	4-(5-{[(2'-methylbiphenyl-2-yl)methyl]amino}pyrazin-2-yl)-l-phenylalanine
CCCCCCc1cccc(NC(=O)[C@H](N)CC[P](O)(O)=O)c1	ML5	{(3r)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonic acid
Nc1ccc2ccc(CNCCCc3cccc(F)c3)cc2n1	ML6	7-({[3-(3-fluorophenyl)propyl]amino}methyl)quinolin-2-amine
O=C(NN[S](=O)(=O)c1ccccc1)c2cccc(c2)c3ccccc3	ML7	n'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
CNc1nc(C)c2C=C(C(=O)N(C3CCCC3)c2n1)c4cccc(CO)c4	ML8	8-cyclopentyl-6-[3-(hydroxymethyl)phenyl]-4-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8h)-one
COc1ccc(cn1)C2=Cc3c(C)nc(N)nc3N([C@H]4CC[C@@H](CC4)OCCO)C2=O	ML9	2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8h)-one
OC(=O)CC(O)=O	MLA	malonic acid
OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	MLB	6-o-alpha-d-galactopyranosyl-alpha-d-glucopyranose
CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O	MLC	malonyl-coenzyme a
C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H]2OC[C@@H](O2)[C@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)C(O)=O)C(O)=O	MLD	glcnac(beta1-4)-murnac(1,6-anhydro)-l-ala-gamma-d-glu-meso-a2pm-d-ala
CN[C@@H](CC(C)C)C(O)=O	MLE	n-methylleucine
CN(CCCOc1ccc(Cl)cc1Cl)CC#C	MLG	n-[3-(2,4-dichlorophenoxy)propyl]-n-methyl-n-prop-2-ynylamine
CCOC(=O)c1c(CN(C)C)n(c2ccccc2)c3cc(Br)c(O)cc13	MLH	ethyl 6-bromanyl-2-[(dimethylamino)methyl]-5-oxidanyl-1-phenyl-indole-3-carboxylate
[O-]C(=O)CC([O-])=O	MLI	malonate ion
FC(F)(F)Oc1ccc(cc1)C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc23	MLJ	~{n}-[3-oxidanylidene-3-[[(1~{r})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethyloxy)benzamide
CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@](O)([C@H]5[C@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14)OC)COC(=O)c7ccccc7N8C(=O)C[C@H](C)C8=O	MLK	methyllycaconitine
COC(=O)[C@@H](N)CC(C)C	MLL	methyl l-leucinate
NC(=O)CC(O)=O	MLM	3-amino-3-oxopropanoic acid
CCCC[C@H](O[P](O)(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(cc1)[N+]([O-])=O	MLN	(s)-2-(phosphonoxy)caproyl-l-leucyl-p-nitroanilide
Oc1ccc(CC=C)cc1c2cc(CC=C)ccc2O	MLO	5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol
NC1(CC1)[P](O)([O-])=O	MLP	1-aminocyclopropylphosphonate
CCCCCC[C@@H](Sc1sc2cc(N[S](=O)(=O)c3ccc(Cl)cc3Cl)ccc2n1)C(O)=O	MLQ	(2~{r})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1O	MLR	maltotriose
Cc1cccc(C(=O)NN[S](=O)(=O)c2ccc3ccccc3c2)c1F	MLS	2-fluoro-3-methyl-n'-[(naphthalen-2-yl)sulfonyl]benzohydrazide
O[C@H](CC(O)=O)C(O)=O	MLT	d-malate
CN[C@H](CC(C)C)C(O)=O	MLU	n-methyl-d-leucine
Fc1c(cccc1c2ccccc2)C(=O)NN[S](=O)(=O)c3ccccc3	MLV	2-fluoro-n'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
Clc1cccc2c1[nH]c3C=CC=CC(=O)c23	MLW	4-chloranyl-5~{h}-cyclohepta[b]indol-10-one
[O-][N+](=O)c1ccc(cc1)N(CCCNC(=O)C(F)(F)F)C(=O)CCl	MLX	n-{3-[(2-chloro-acetyl)-(4-nitro-phenyl)-amino]-propyl}-2,2,2-trifluoro-acetamide
CN(C)CCCC[C@H](N)C(O)=O	MLY	n-dimethyl-lysine
CNCCCC[C@H](N)C(O)=O	MLZ	n-methyl-lysine
CCCNCc1ccc2nc3c(ccc4nc5ccc(CNCCC)cc5cc34)cc2c1	MM0	n,n'-(dibenzo[b,j][1,7]phenanthroline-2,10-diyldimethanediyl)dipropan-1-amine
[Cu]|1|2|3|N4CCCN|1CCN|2CCCN|3CC4	MM1	1,4,8,11-tetraaza-cyclotetradecane cu(ii)
[Cu].[Cu].C1CNCCNCCCN(CCNC1)Cc2ccc(CN3CCCNCCNCCCNCC3)cc2	MM2	1,1'-[1,4-phenylenebis(methylene)]bis[1,4,8,11-tetraaza-cyclotetradecane]cu(ii)2
COc1ccc(cc1)[S](=O)(=O)N2CCCSC(C)(C)[C@H]2C(=O)NO	MM3	n-hydroxy-4-[(4-methoxylphenyl)sulfonyl]-2,2-dimethyl-hexahydro-1,4-thiazepine-3(s)-carboxamide
O=[Mo]=O	MM4	molybdenum (iv) oxide
C1CN(CCN2CCCN3CCN(C1)[Ni]23)Cc4ccc(CN5CCCN6CCN7CCCN(CC5)[Ni]67)cc4	MM5	1,1'-[1,4-phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane]ni(ii)
C1CN2CCN3CCCN4CCN(C1)[Ni]234	MM6	nickel(ii)(1,4,8,11-tetraazacyclotetradecane)
COc1cc(C)ccc1[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	MM7	(1r)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-o-phosphono-d-erythro-pentitol
COc1cc(ccc1C(N)=O)c2cncc(c2C)c3ccc(cc3)N4CCNCC4	MM8	2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide
CN(C)C(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N	MM9	(2s)-n-[(4-carbamimidoylphenyl)methyl]-1-[(2r)-2-cyclohexyl-2-[[2-(dimethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	MMA	methyl alpha-d-mannopyranoside
CCCO/N=C(C)/[C@@H](Cc1ccc(OCc2nc(oc2C)c3ccccc3)cc1)C(O)=O	MMB	(2r,3e)-2-{4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]benzyl}-3-(propoxyimino)butanoic acid
C[Hg+]	MMC	methyl mercury ion
C[S](=O)(=O)N1CCc2c1nc(nc2c3cnc(N)nc3)N4CCOCC4	MMD	5-(7-methanesulfonyl-2-morpholin-4-yl-6,7-dihydro-5h-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine
CN[C@@H](CCSC)C(O)=O	MME	n-methyl methionine
CN[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@@H]1O	MMF	dtdp-3-n-methylamino-3,6-dideoxygalactose
OC(=O)c1ccc(cc1)c2c[nH]c3ncc(cc23)c4ccccc4	MMG	4-(5-phenyl-1h-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
COc1ccc(cc1)/C=N/Nc2[nH]nc(C)c2C(=O)Nc3cccc(NC(C)=O)c3	MMH	n-[3-(acetylamino)phenyl]-5-{(2e)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1h-pyrazole-4-carboxamide
CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccccc2	MMI	n-[(4s,5s,7r)-8-({(s)-1-[(benzylamino)oxomethyl]-2-methylpropyl}amino)-5-hydroxy-2,7-dimethyl-8-oxo-oct-4-yl]-(4s,7s)-4-isopropyl-2,5,9-trioxo-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide
CNCc1sc(nc1C)c2ccccc2	MMJ	n-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine
CCN(\C=C\N(C)C)C(=O)CNCc1cc(ccn1)C(O)=O	MMK	2-{[(2-{[(e)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid
CC(C)c1ccc(C)cc1	MML	1-methyl-4-(1-methylethyl)benzene
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@](C)(CO)C(O)=O)c1O	MMM	(s,e)-3-hydroxy-2-((3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl)methyleneamino)-2-methylpropanoic acid
C[C@H](O)N[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO	MMN	5-deoxy-5-{[(1s)-1-hydroxyethyl]amino}-d-glucitol
CN[C@@H](CCCNC(N)=N)C(O)=O	MMO	n~2~-methyl-l-arginine
CCc1c(C)c2cc3n(C)c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3CC	MMP	n-methylmesoporphyrin
[O-][P]([O-])(=O)CS	MMQ	mercaptomethyl phosphonate
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(O)=O)[C@H]1NC(C)=O	MMR	methyl 2-(acetylamino)-3-o-[(1r)-1-carboxyethyl]-2-deoxy-beta-d-glucopyranoside
N[C@@H](CN1C=CC(=O)C(=C1)O)C(O)=O	MMS	mimosine
CN(C)OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C)C(=O)NC2=O	MMT	5'-o-(dimethylamino)-thymidine
CNC(=O)NC	MMU	1,3-dimethylurea
CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(O)=O	MMV	3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
N[C@H]1CCCN(C1)c2ncc(C(N)=O)c(Nc3cccc(c3)C(F)(F)F)n2	MMW	2-[(3~{s})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-carboxamide
CCN1[C@H](N)CCN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O	MMX	3-ethyl-3,4,5,6-tetrahydrocytidine 5'-(dihydrogen phosphate)
Nc1ncc(cn1)c2nc(nc3N(CCc23)c4cccnc4)N5CCOCC5	MMY	5-(2-morpholin-4-yl-7-pyridin-3-yl-6,7-dihydro-5h-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine
CN1C=CNC1=S	MMZ	1-methyl-1,3-dihydro-2h-imidazole-2-thione
[Mn++]	MN	manganese (ii) ion
CO[C@@]1(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O	MN0	methyl 3,5-dideoxy-5-[(hydroxyacetyl)amino]-d-glycero-alpha-d-galacto-non-2-ulopyranosidonic acid
OC(=O)C1CCNCC1	MN1	4-carboxypiperidine
[NH3+]Cc1ccc(CNCCC(O)=O)cc1	MN2	1-carboxyethylaminomethyl-4-aminomethylbenzene
[Mn+3]	MN3	manganese (iii) ion
O|[Mn++](|O)(|O)(|O)|O	MN5	manganese ion, 5 waters coordinated
O|[Mn](|O)(|O)(|O)(|O)|O	MN6	manganese ion, 6 waters coordinated
CC(C)CNCc1ccc(cc1)C(O)=O	MN7	1-carboxy-4-isobutylaminomethylbenzene
CC(C)c1sc(nc1C(O)=O)[C@@H]2Cc3ccccc3CN2	MN8	2-(4-carcoxy-5-isopropylthiazolyl)benzopiperidine
CC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	MN9	2-(acetylamino)-2-deoxy-d-mannose
CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O	MNA	2-o-methyl-5-n-acetyl-alpha-d-neuraminic acid
OC(=O)c1cc(S)ccc1[N+]([O-])=O	MNB	5-mercapto-2-nitro-benzoic acid
C[N+]#[C-]	MNC	methyl isocyanide
CNC(=O)C[C@@H](N)C(O)=O	MND	n-methyl-d-asparagine
CO[C@@H]1C[C@](C)(O)Cc2cc3C(=O)c4c5O[C@@H]6O[C@@](C)([C@H](O)[C@H]([C@@H]6O)N(C)C)c5cc(O)c4C(=O)c3c(O)c12	MNG	menogaril
CC1=C(CCC(O)=O)C2=CC3=[N@+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N@+]7[Mn@@++]46[N@]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C	MNH	manganese protoporphyrin ix
CN(C)c1ccc(cc1)C(=O)NC[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O	MNI	n-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl}-4-(dimethylamino)benzamide
Fc1ccc(cc1C(=O)NN[S](=O)(=O)c2ccccc2)c3ccccc3	MNJ	4-fluoro-n'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
CC(=C)[C@H]1CCC2=C(O)C(=O)C(=CC(=C2C1)C)O	MNK	(2s)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6h-benzo[7]annulen-6-one
CC[C@@H](C)C[C@H](NC)C(O)=O	MNL	4,n-dimethylnorleucine
OC[C@H]1CN[C@@H](O)[C@@H](O)[C@@H]1O	MNM	(2s,3s,4r,5r)-2,3,4-trihydroxy-5-hydroxymethyl-piperidine
O[C@H](C#N)c1ccccc1	MNN	(s)-mandelic acid nitrile
CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)N[S](C)(=O)=O)C=O	MNO	(3s)-n-methanesulfonyl-3-({1-[n-(2-naphtoyl)-l-valyl]-l-prolyl}amino)-4-oxobutanamide
OC(=O)Cc1cccc(c1)[N+]([O-])=O	MNP	2-(3-nitrophenyl)acetic acid
O[P@](=O)(OCCNc1cccc(c1)[N+]([O-])=O)O[P@@](O)(=O)O[Be-](F)(F)F	MNQ	m-nitrophenyl aminoethyldiphosphate beryllium trifluoride
CC1=C(CCC(O)=O)C2=CC3=[N@@+]4C(=Cc5n6c(C=C7C(=C(C=C)C8=[N@@+]7[Mn+3]46[N@@]2C1=C8)C)c(C=C)c5C)C(=C3CCC(O)=O)C	MNR	protoporphyrin ix containing mn
CN(C)c1cccc2c1cccc2[S](N)(=O)=O	MNS	5-(dimethylamino)-1-naphthalenesulfonamide
CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@@](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34	MNT	2'(3')-o-n-methylanthraniloyl-adenosine-5'-diphosphate
CNCC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O	MNU	(2r,4s)-1-[(4r)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(methylamino)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-diol-5'-mon ophosphate
CN[C@@H](C(C)C)C(N)=O	MNV	n-methyl-c-amino valine
Cc1[o+]ccc2O[V](O)(O)(O)(O)Oc12	MNW	8,8,8,8-tetrakis($l^{1}-oxidanyl)-2-methyl-3,7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1,5-diene
Oc1cccc2Oc3c(c(O)ccc3[N+]([O-])=O)C(=O)c12	MNX	1,8-di-hydroxy-4-nitro-xanthen-9-one
Nc1ccc(N)c2C(=O)c3c(O)ccc(O)c3C(=O)c12	MNY	5,8-di-amino-1,4-dihydroxy-anthraquinone
C[C@@H]1C[C@H](O)[C@]2(C)[C@H](CCC=C2C(O)=O)[C@@]1(C)CCc3cocc3	MNZ	(4~{a}~{r},5~{s},6~{r},8~{s},8~{a}~{r})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-8-oxidanyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid
[Mo]	MO	molybdenum atom
NC(=O)CC[C@H](NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O	MO0	mannopine
O|[Mg++]	MO1	magnesium ion, 1 water coordinated
O|[Mg++]|O	MO2	magnesium ion, 2 waters coordinated
O|[Mg++](|O)|O	MO3	magnesium ion, 3 waters coordinated
O|[Mg++](|O)(|O)|O	MO4	magnesium ion, 4 waters coordinated
O|[Mg++](|O)(|O)(|O)|O	MO5	magnesium ion, 5 waters coordinated
O|[Mg++](|O)(|O)(|O)(|O)|O	MO6	magnesium ion, 6 waters coordinated
[O-][Mo]123(=O)|O4[Mo]|5678O[Mo]9([O-])(=O)(O1)O[Mo]%10([O-])(=O)(O|5[Mo]%11([O-])(=O)(O[Mo]%12([O-])(=O)(O6)O[Mo]4([O-])(=O)(O2)[O]7%11%12)O%10)[O]389	MO7	bis(mu4-oxo)-bis(mu3-oxo)-octakis(mu2-oxo)-dodecaoxo-heptamolybdenum (vi)
Cc1nc(N)nc2CCSCc12	MO8	4-methyl-7,8-dihydro-5h-thiopyrano[4,3-d]pyrimidin-2-amine
FC(F)Oc1ccccc1C[S](=O)(=O)C[C@H](OC(=O)N2CCOCC2)C(=O)NCC#N	MO9	(1r)-2-[(cyanomethyl)amino]-1-({[2-(difluoromethoxy)benzyl]sulfonyl}methyl)-2-oxoethyl morpholine-4-carboxylate
COc1c(C)c2COC(=O)c2c(O)c1C\C=C(C)\CCC(O)=O	MOA	mycophenolic acid
COc1cc(cc(OC)c1O)N=Nc2ccccc2C(O)=O	MOB	2-((3',5'-dimethoxy-4'-hydroxyphenyl)azo)benzoic acid
CC1=C(N)C(=O)c2c(COC(N)=O)c3C[C@@H](N)Cn3c2C1=O	MOC	carbamic acid 2,6-diamino-5-methyl-4,7-dioxo-2,3,4,7-tetrahydro-1h-3a-aza-cyclopenta[a]inden-8-ylmethyl ester
CSCC[C@H](N)CO[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C(N)NC=N[C@@H]23	MOD	l-methionyl adenylate
COCC[O-]	MOE	methoxy-ethoxyl
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c5occc5)C(=O)CCl	MOF	mometasone furoate
Cc1oc2N=C(N)NC(=O)c2n1	MOG	5-amino-2-methyl-6h-oxazolo[5,4-d]pyrimidin-7-one
CO	MOH	methanol
CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35	MOI	(7r,7as,12bs)-3-methyl-2,3,4,4a,7,7a-hexahydro-1h-4,12-methano[1]benzofuro[3,2-e]isoquinoline-7,9-diol
Cc1nc(N)nc2C[C@@H](C\C(=N/O)c12)c3ccc(F)cc3c4cccnc4	MOJ	(5e,7s)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6h)-one oxime
Cc1onc(c2ccccc2)c1C(O)=O	MOK	5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid
N[C@]1(CCN2CC[C@@H](C=O)N2C1=O)Cc3ccccc3	MOL	3-amino-3-benzyl-[4.3.0]bicyclo-1,6-diazanonan-2-one
O[Mo](=O)=O	MOM	hydroxy(dioxo)molybdenum
Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N4CCNCC4)cc1	MON	4-(2-{[4-{[3-(4-chlorophenyl)propyl]sulfanyl}-6-(1-piperazinyl)-1,3,5-triazin-2-yl]amino}ethyl)phenol
[O-][Mo]([O-])(=O)=O	MOO	molybdate ion
CC(C)CCC=O	MOP	4-methylpentanal
OC(=O)N1CCOCC1	MOR	morpholine-4-carboxylic acid
S[Mo](=O)=O	MOS	dioxothiomolybdenum(vi) ion
CN(Cc1coc2nc(N)nc(N)c12)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O	MOT	n-[4-[(2,4-diaminofuro[2,3d]pyrimidin-5-yl)methyl]methylamino]-benzoyl]-l-glutamate
CO[C@@H]1[C@@H](C)O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]5(C[C@@H]2C=C(C(C)C)[C@@]35C(O)=O)C=O)[C@@H](O)[C@]16O[C@@H](CCCCCCCC(O)=O)C(=O)O6	MOU	(1s,4r,5r,9s,11s)-2-({[(2s,5r,6r,7r,9s,10r)-2-(7-carboxyheptyl)-6-hydroxy-10-methoxy-9-methyl-3-oxo-1,4,8-trioxaspiro[4 .5]dec-7-yl]oxy}methyl)-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04.8]tridec-12-ene-1-carboxylic acid
CCC(=O)N1CCN([C@@H](C)C1)C2=NC(=O)N(c3nc(c(F)cc23)c4c(O)cccc4F)c5c(C)ccnc5C(C)C	MOV	amg 510 (bound form)
S[Mo]=O	MOW	oxo(sulfanyl)molybdenum(iv) ion
CO[C@@](NC(=O)[C@@H](C(O)=O)c1ccc(O)cc1)(C=O)[C@H]2OCC(=C)C(=N2)C(O)=O	MOX	(2r)-2-[(1r)-1-{[(2s)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2h-1,3-oxazine-4-carboxylic acid
CN1C(=C([C@H](NC1=S)c2cccc(O)c2)C(=O)c3ccccc3)C	MOY	[(4r)-4-(3-hydroxyphenyl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl](phenyl)methanone
CC(/O)=C(/N)C(O)=O	MOZ	(2z)-2-amino-3-hydroxybut-2-enoic acid
CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@@H](N)CC1CCCCC1	MP0	(2r,4s,5s)-5-amino-6-cyclohexyl-4-hydroxy-n-methyl-2-(2-methylpropyl)hexanamide
CCC1=C(C)C2=Cc3n(C)c(C=C4N=C(C=C5[N@]([Cu])C(=CC1=N2)C(=C5CCC(O)=O)C)C(=C4C)CCC(O)=O)c(C)c3CC	MP1	n-methylmesoporphyrin containing copper
OC(=O)CNC(=O)[C@H](CS)NC(=O)OCc1ccccc1	MP2	n-[(benzyloxy)carbonyl]-l-cysteinylglycine
O[C@H](CO[P](O)(O)=O)C(O)=O	MP3	3-phosphoglyceric acid
Cc1c(O)cc(cc1O)[C@H](N)C(O)=O	MP4	(2s)-amino(3,5-dihydroxy-4-methylphenyl)ethanoic acid
Cc1ncc(CO[P](O)(O)=O)c(N)n1	MP5	(4-amino-2-methylpyrimidin-5-yl)methyl dihydrogen phosphate
C[C@@H](Nc1nc2\C(=C\CC3CC3)C=NC(=O)c2c4cc(ccc14)c5c[nH]nc5)C(C)(C)C	MP6	4-(2-cyclopropylethylidene)-9-(1h-pyrazol-4-yl)-6-{[(1r)-1,2,2-trimethylpropyl]amino}benzo[c][1,6]naphthyridin-1(4h)-one
Fc1ccc(CN2C=CC=C(C(=O)N[C@@H](COc3ccc4NC(=O)Nc4c3)c5ccccc5)C2=O)cc1F	MP7	1-(3,4-difluorobenzyl)-2-oxo-n-{(1r)-2-[(2-oxo-2,3-dihydro-1h-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide
C[C@H]1CN[C@@H](C1)C(O)=O	MP8	(4r)-4-methyl-l-proline
N[C@@H](Cc1c(O)noc1c2nnn(Cc3ccccc3)n2)C(O)=O	MP9	2-amino-3-[3-hydroxy-5-(2-benzyl-2h-5-tetrazolyl)-4-isoxazolyl]-propionic acid
CCCCCC[P@@](O)(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C	MPA	(1r)-menthyl hexyl phosphonate group
COC(=O)c1ccc(O)cc1	MPB	4-hydroxy-benzoic acid methyl ester
CCCCCC[P@@](O)(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C	MPC	(1s)-menthyl hexyl phosphonate group
C[C@H](O)CC(C)(C)O	MPD	(4s)-2-methyl-2,4-pentanediol
OC(=O)[C@H](NOCCS)c1c[nH]c2ccccc12	MPE	(1h-indol-3-yl)-(2-mercapto-ethoxyimino)-acetic acid
CCCCCCCC\C=C/CCCCCCCCOC(=O)[C@H](O)CO	MPG	[(z)-octadec-9-enyl] (2r)-2,3-bis(oxidanyl)propanoate
CSCC[C@H](N)[P](O)(O)=O	MPH	(1-amino-3-methylsulfanyl-propyl)-phosphonic acid
[nH]1cc[n+]2ccccc12	MPI	imidazo[1,2-a]pyridine
CSCC[C@H](N)[P@@H](O)=O	MPJ	(1-amino-3-methylsulfanyl-propyl)-phosphinic acid
Cc1onc(c1CO)c2ccccc2	MPK	(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanol
Cc1c(O)c(C=O)c(CO[P](O)(O)=O)c[n+]1C	MPL	n-methyl-pyridoxal-5'-phosphate
CC[C@](C)(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O	MPM	(1r)-1-[((1e)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylene)amino]-1-methylpropylphosphonic acid
NC1=NC(=O)C2=C(N[C@@H]3O[C@H](CO[P](O)(O)=O)C(=S)C(=S)[C@@H]3N2)N1	MPN	phosphoric acid mono-(2-amino-4-oxo-5,6-dithioxo-1,5,6,7,8a,9,10,10a-octahydro-4h-8-oxa-1,3,9,10-tetraaza-anthracen-7-ylmethyl) ester
O[S](=O)(=O)CCCN1CCOCC1	MPO	3[n-morpholino]propane sulfonic acid
COc1ccc(CCC(O)=O)cc1OC	MPP	3-(3,4-dimethoxyphenyl)propionic acid
CN[C@H](C(O)=O)c1ccccc1	MPQ	n-methyl-alpha-phenyl-glycine
SCCC=O	MPR	2-mercapto-propion aldehyde
C[P@@H](O)=O	MPS	methylphosphinic acid
OC(=O)CCS	MPT	beta-mercaptopropionic acid
NC1=Nc2ncc(nc2C(=O)N1)[C@H](O)[C@@H](O)CO	MPU	d-monapterin
Cn1nc(cc1N)c2sccc2	MPV	1-methyl-3-(thiophen-2-yl)-1h-pyrazol-5-amine
COc1ccnc(CCc2[nH]c3ncccc3n2)c1	MPW	2-[2-(4-methoxypyridin-2-yl)ethyl]-3h-imidazo[4,5-b]pyridine
CN1CCN(CC1)NC(=S)Nc2ccc(cc2)[S](N)(=O)=O	MPX	4-({[(4-methylpiperazin-1-yl)amino]carbonothioyl}amino)benzenesulfonamide
CCc1cccc(CC)c1NC(=O)n2cc3N=NC(=NC(=O)c4ccc(cc4)N5CCN(C)CC5)c3c2	MPY	(3e)-n-(2,6-diethylphenyl)-3-{[4-(4-methylpiperazin-1-yl)benzoyl]imino}pyrrolo[3,4-c]pyrazole-5(3h)-carboxamide
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3cccc(Nc4nccc(n4)c5cccnc5)c3	MPZ	4-[(4-methylpiperazin-1-yl)methyl]-n-{3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide
N#Cc1nnc2ccccc2c1NCCC(c3ccccc3)c4ccccc4	MQ0	4-(3,3-diphenylpropylamino)cinnoline-3-carbonitrile
COc1ccc(Oc2cccc3nc(N)nc(N)c23)cc1	MQ1	5-(4-methoxyphenoxy)-2,4-quinazolinediamine
CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3ccc(Br)cc3)c1	MQ2	~{n}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide
C[C@H](C1CCCCC1)C(=O)Nc2cnccc2C	MQ3	(2r)-2-cyclohexyl-n-(4-methylpyridin-3-yl)propanamide
NC1=C(C[C@@H](C1)C(O)=O)[C@@H](C=O)C(F)(F)F	MQ4	(1s)-3-amino-4-[(2s)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid
COC(=O)C[C@@](O)(CCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN5CCC[C@]25C=C1OC	MQ6	harringtonine
CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O	MQ7	menaquinone-7
CC(C)=CCC/C(C)=C/CCC(/C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O	MQ8	menaquinone 8
CC(C)=CCCC(/C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O	MQ9	menaquinone-9
COC1=C(C)C(=O)C2=C([C@@H](COC(N)=O)[C@@]3(OC)[C@H]4N[C@H]4CN23)C1=O	MQA	[(1as,8s,8ar,8bs)-6,8a-dimethoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate
OC(=O)Cc1coc2ccccc12	MQB	2-(1-benzofuran-3-yl)ethanoic acid
COc1cccc(Nc2cc(C)nc3ccc(cc23)C(N)=N)c1	MQC	4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide
C[C@H](O)C[C@](C)(O)CO	MQD	2-methylpentane-1,2,4-triol
CC(C)=CCC/C(C)=C/CC\C(C)=C\CC/C(C)=C/CC\C(C)=C\CC/C(C)=C/CC\C(C)=C\CC/C(C)=C/CC\C(C)=C\CC\C(C)=C\CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O	MQE	2-methyl-3-[(2e,6e,10e,14e,18e,22e,26e,30e,34e,38e)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,1 4,18,22,26,30,34,38,42-undecaen-1-yl]naphthalene-1,4-dione
OC(=O)c1cc(C2CCCCC2)c(OCC(F)(F)F)nc1C(F)(F)F	MQF	5-cyclohexyl-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
C[P](O)(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	MQG	2-deoxy-2-{[(s)-hydroxy(methyl)phosphoryl]amino}-beta-d-glucopyranose
COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c3ccccc3)c4sccn4	MQH	bottromycin a2
Cc1cnc2c(cccc2[SH](=O)=O)c1	MQI	8-hydrosulfonyl-2-methylquinoline
Fc1ccccc1C(=O)NN[S](=O)(=O)c2ccc3ccccc3c2	MQJ	2-fluoro-n'-[(naphthalen-2-yl)sulfonyl]benzohydrazide
NC[C@@H]1CCN(C1)c2nc3nc(N)ncc3cc2c4c(Cl)cccc4Cl	MQM	7-[(3s)-3-(aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine
Cc1ccc2cc(N)ccc2n1	MQN	2-methylquinolin-6-amine
COc1cc(C)cc2C(=O)C=CNc12	MQO	8-methoxy-6-methylquinolin-4(1h)-one
[Fe]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5	MQP	[5,10,15,20-tetraphenylporphyrinato(2-)-kappa~4~n~21~,n~22~,n~23~,n~24~]iron
O=C(N[C@@H](CCc1ccccc1)CC[S](=O)(=O)c2ccccc2)[C@H](CC[S](=O)(=O)c3ccccc3)NC(=O)N4CCOCC4	MQQ	n-[(1s)-1-[({(1s)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}amino)carbonyl]-3-(phenylsulfonyl)propyl]morpholine-4-carboxamide
C[C@@H]1CCCN(C1)C(=O)c2ccc3nccnc3c2	MQR	[(3r)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone
C[C@H]1CCCN(C1)C(=O)c2ccc3nccnc3c2	MQS	[(3s)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O	MQT	methyl 2-o-acetyl-3-o-(4-methylbenzoyl)-beta-d-talopyranoside
COCC(COC)n1ccc2c1ccc3nc(N)nc(N)c23	MQU	7-[2-methoxy-1-(methoxymethyl)ethyl]-7h-pyrrolo[3,2-f] quinazoline-1,3-diamine
NC1[C@H]2CN(C[C@@H]12)c3nc4nc(N)ncc4cc3c5c(Cl)cccc5c6cccnc6	MQV	7-[(1r,5s,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-[2-chloro-6-(pyridin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine
CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CN=C(N[C@@H](C(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CC(O)=O)C4=N[C@@H](CS4)C(O)=O)[C@@H](NC1=O)C(C)C	MQW	(4~{r})-2-[(1~{r})-1-[[(2~{s})-2-[[(2~{s})-3-methyl-2-[[(4~{z},6~{s},9~{s},12~{s})-2,8,11-tris(oxidanylidene)-6,9-di(propan-2-yl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-3-oxidanylidene-propyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c2sc3ccc(cc3c2)C(F)(F)[P](O)(O)=O)C(C)(C)C)c4ccc5occc5c4	MQX	n-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-l-valyl-l-prolyl-n~3~-(1-benzofuran-5-yl)-n,n-dimethyl-beta-alaninamide
C[C@@H]1N(Cc2ccnc3ccccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=O)(=O)C(F)(F)F	MQY	(5s)-5-methyl-1-(quinolin-4-ylmethyl)-3-{4-[(trifluoromethyl)sulfonyl]phenyl}imidazolidine-2,4-dione
COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](CC[S@@](C)=O)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c3ccccc3)c4sccn4	MQZ	bottromycin a2 derivative
CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cccc(OC)c3)C(N)=O	MR0	n~3~-{(1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-n~1~,n~1~-dipropylbenzene-1,3,5-tricarboxamide
NCc1ccc2OCOc2c1	MR1	1-(1,3-benzodioxol-5-yl)methanamine
Oc1ccc(cc1)C2(OC(=O)c3cccc4c3c2ccc4[N+]([O-])=O)c5ccc(O)cc5	MR2	3-diphenol-6-nitro-3h-benzo[de]isochromen-1-one
Cn1cccc1	MR3	1-methyl-1h-pyrrole
Cc1cc(cc(C)c1O)c2oc3ccccc3n2	MR4	4-(1,3-benzoxazol-2-yl)-2,6-dimethylphenol
Oc1c(Br)cc(cc1Br)c2oc3ccccc3n2	MR5	4-(1,3-benzoxazol-2-yl)-2,6-dibromophenol
Cc1cc(C)cc(c1)c2oc3ccccc3n2	MR6	2-(3,5-dimethylphenyl)-1,3-benzoxazole
CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](OC)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC	MR8	28-o-methylrapamycin
CNc1nccc(n1)c2cccnc2Oc3cc(ccc3C)C(=O)Nc4cc(ccc4N5CCOCC5)C(F)(F)F	MR9	4-methyl-3-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)-n-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
OCCONC(=O)c1ccc(F)c(F)c1Nc2ccc(cc2F)C#C	MRA	2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-n-(2-hydroxyethoxy)benzamide
COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](CCSC)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c3ccccc3)c4sccn4	MRB	bottromycin a2 derivative
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]2CO[C@@H](C/C(C)=C/C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]2O	MRC	mupirocin
C[C@@H](O)CC(C)(C)O	MRD	(4r)-2-methylpentane-2,4-diol
CN(C)c1ccc(cc1)N=Nc2ccccc2C(O)=O	MRE	2-(4-dimethylaminophenyl)diazenylbenzoic acid
ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCNCC2)Oc3ccc(Cl)cc3	MRF	2-chloranyl-~{n}-[[1-[4-(4-chloranylphenoxy)piperidin-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)NCCCS	MRG	n2-(3-mercaptopropyl)-2'-deoxyguanosine-5'-monophosphate
C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	MRH	4-acetamido-4,6-dideoxy-alpha-d-mannopyranose
Oc1ccc(c(O)c1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2	MRI	2-[2,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)chromen-4-one
CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	MRJ	n-[2-(dodecanoylamino)ethyl]-n~3~-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Cn1ccnc1Sc2cc(c(N)cc2F)C(=O)Nc3sccn3	MRK	2-amino-4-fluoro-5-[(1-methyl-1h-imidazol-2-yl)sulfanyl]-n-(1,3-thiazol-2-yl)benzamide
NC1CCN(CC1)C(O)=O	MRM	4-aminopiperidine-1-carboxylic acid
CC(C)Oc1cccc(NC(=O)c2ccccc2C)c1	MRN	2-methyl-n-[3-(1-methylethoxy)phenyl]benzamide
OC(=O)C1=C(CCc2ccccc2)C(=O)NC(=O)N1	MRO	2,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O	MRP	3-o-methyl-alpha-l-rhamnopyranose
NC(=N)NCCC[C@@H]1NC(=O)Cc2cccn2C(=O)CN(Cc3occc3)Cc4ccccc4CSC[C@H](NC1=O)C(N)=O	MRQ	(14s,17r)-14-(3-carbamimidamidopropyl)-3-(furan-2-ylmethyl)-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide
CCCCCCCCCCCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	MRR	(r)-2-methylmyristoyl-coenzyme a
CCCCCCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	MRS	(s)-2-methylmyristoyl-coenzyme a
CC(C)C[C@H](NCC(=O)[C@H](N(C)C(=O)OCC1c2ccccc2c3ccccc13)c4ccccc4)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C5CCCCC5)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc6ccccc6)C(O)=O	MRT	(5r,9s,12s,15s,18s,21s)-21-benzyl-12,18-bis(carboxymethyl)-15-cyclohexyl-1-(9h-fluoren-9-yl)-4-methyl-9-(2-methylpropyl)-3,6,10,13,16,19-hexaoxo-5-phenyl-2-oxa-4,8,11,14,17,20-hexaazadocosan-22-oic acid
CSC[C@@H](O)[C@@H](O)C(=O)CO[P](O)(O)=O	MRU	5-s-methyl-1-o-phosphono-5-thio-d-ribulose
CC(C)c1nnc(C)n1C2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5ccccc5	MRV	4,4-difluoro-n-[(1s)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4h-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide
Oc1ccnc2cc(Cl)ccc12	MRW	7-chloroquinolin-4-ol
NC(=O)c1[nH]c2ccc(Br)cc2c1[S](=O)(=O)N3CCCC3	MRX	5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1h-indole-2-carboxamide
OC[C@@H](O)[C@@H](O)CO	MRY	meso-erythritol
NC(=N)N1CCCCC1	MRZ	piperidine-1-carboximidamide
COc1ccc2c(CC(O)=O)coc2c1	MS0	(6-methoxy-1-benzofuran-3-yl)acetic acid
NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1/C=C/C(=O)N(Cc3ccc4N=C(N)NC(=O)c4n3)c5ccc(cc5)C(=O)N[C@@H](CCC(O)=O)C(O)=O	MS1	2-[4-((2-amino-4-oxo-3,4-dihydro-pyrido[3,2-d]pyrimidin-6-ylmethyl)-{3-[5-carbamoyl-3-(3,4-dihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-yl)-3h-imidazol-4-yl]-acryloyl}-amino)-benzoylamino]-pentanedioic acid
C[C@@H](NC(=O)[C@@]1([C@@H](C)C1(Cl)Cl)[S@](C)=O)c2ccc(Br)cc2	MS2	2,2-dichloro-1-methanesulfinyl-3-methyl-cyclopropanecarboxylic acid [1-(4-bromo-phenyl)-ethyl]-amide
CC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)NCc3ccccn3)C(=O)NCc4ccccn4	MS3	n,n-[2,5-o-dibenzyl-glucaryl]-di-[valinyl-aminomethanyl-pyridine]
N[S](=O)(=O)Oc1ccc(cc1Cl)c2cc(Cn3cncn3)ccc2C#N	MS4	3-chloro-2'-cyano-5'-(1h-1,2,4-triazol-1-ylmethyl)biphenyl-4-yl sulfamate
COc1cccc(CN2CCc3cc(O[S](N)(=O)=O)c(OC)cc3C2)c1	MS5	7-methoxy-2-(3-methoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-yl sulfamate
CSCC[C@H](N)C(O)=S	MS6	(2s)-2-amino-4-(methylsulfanyl)butane-1-thiol
CNC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1	MS7	o-benzyl-n-methyl-l-tyrosinamide
N[C@@H](C[C@@]1(C[C@H]2OCCC[C@H]2O1)C(O)=O)C(O)=O	MS8	(2r,3ar,7ar)-2-[(2s)-2-amino-3-hydroxy-3-oxo-propyl]-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid
COC(=O)c1ccc(Cl)cc1N	MS9	methyl 2-amino-4-chlorobenzoate
CN[C@H](SC)C(O)=O	MSA	(2-s-methyl) sarcosine
COc1ccc(cc1)[SH](=O)=O	MSB	1-methyloxy-4-sulfone-benzene
O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H](OCc4ccccc4)C(=O)NCc5c(F)cccc5Cl	MSC	2,5-dibenzyloxy-3,4-dihydroxy-hexanedioic acid 2-chloro-6-fluoro-benzylamide (2-hydroxy-indan-1-yl)-amide
COc1ccc(C(C)=O)c(O)c1[C@H]2C[C@H]2NC(=S)Nc3ccc(cn3)C#N	MSD	1-[2-(3-acetyl-2-hydroxy-6-methoxy-phenyl)-cyclopropyl]-3-(5-cyano-pyridin-2-yl)-thiourea
C[Se]CC[C@H](N)C(O)=O	MSE	selenomethionine
C[Se]CC([O-])=O	MSF	[methylseleno]acetate
C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3nc(N)nc([S-])c13	MSG	7-methyl-6-thio-guanosine
CCC[C@@H](CC)[S](C)(=O)=O	MSH	3-methanesulfonyl-hexane
CN1C(=O)C(=O)c2cc(ccc12)[S](=O)(=O)N3CCC[C@H]3COc4ccccc4	MSI	1-methyl-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1h-indole-2,3-dione
CC(C)(CCCOCN1C=CC(=O)NC1=O)N[S](=O)(=O)c2ccccc2	MSJ	n-{5-[(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)methoxy]-2-methylpentan-2-yl}benzenesulfonamide
[Fe][S+]1[Fe]2S[Fe]3S[Fe]1[S+]23	MSK	broken fe4s4 cluster
C[S](=N)(=O)CC[C@H](N)C(O)=O	MSL	(2s)-2-amino-4-(methylsulfonimidoyl)butanoic acid
CSC	MSM	(methylsulfanyl)methane
CS[C@@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O	MSN	(1r,2r,3r,4s,5r)-4-amino-5-(methylthio)cyclopentane-1,2,3-triol
C[Se](=O)CC[C@H](N)C(O)=O	MSO	selenomethionine selenoxide
CSCC[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C(N)NC=N[C@H]23	MSP	5'-o-[(l-methionyl)-sulphamoyl]adenosine
COc1cc2ncnc(Nc3cccc(SC)c3)c2cc1OC	MSQ	4-[3-methylsulfanylanilino]-6,7-dimethoxyquinazoline
Oc1ccc(cc1)n2ccnc2	MSR	4-(1h-imidazol-1-yl)phenol
NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=O)C4=C3S[Mo](=O)S4)C(=O)N1	MSS	(molybdopterin-s,s)-oxo-molybdenum
CCNc1nc(NC(C)(C)C)nc(SC)n1	MST	2-t-butylamino-4-ethylamino-6-methylthio-s-triazine
COC(=O)CCC(O)=O	MSU	succinic acid monomethyl ester
CCC[P](O)(=O)O[C@H](CNC(=O)OC)c1ccccc1	MSW	[(1s)-2-(methoxycarbonylamino)-1-phenyl-ethoxy]-propyl-phosphinic acid
CS[C@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@@H]1O	MSX	methyl 1,6-dithio-alpha-d-mannopyranoside
CC1=NN(C(=O)C1)c2cccc(c2)[S](N)(=O)=O	MSY	3-(3-methyl-5-oxo-4,5-dihydro-1h-pyrazol-1-yl)benzenesulfonamide
OC(=O)[C@@H](Oc1cccc(c1)C(F)(F)F)c2ccc(Cl)cc2	MSZ	(2s)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid
Cc1nnc(Cl)c2ccccc12	MT0	1-chloro-4-methylphthalazine
CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O	MT1	n-(4-{[(2,4-diaminopteridin-1-ium-6-yl)methyl](methyl)amino}benzoyl)-l-glutamic acid
CC[S@@+](C)CC[C@H](N)C(O)=O	MT2	[(3s)-3-amino-3-carboxypropyl](ethyl)methylsulfonium
COc1cc2nccc(Oc3ccc(cc3F)C4=CN=C(Cc5ccccc5)N(C)C4=O)c2cc1OC	MT3	2-benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methylpyrimidin-4(3h)-one
COc1cc2nccc(Oc3ccc(cc3F)C4=CN=C(Nc5ccc(F)cc5)N(C)C4=O)c2cc1OC	MT4	5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(4-fluorophenyl)amino]-3-methylpyrimidin-4(3h)-one
CCCCCCCC[NH+]=C1NC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12	MT5	n-[(3e,5r,6r,7s,8r,8ar)-5,6,7,8-tetrahydroxyhexahydroimidazo[1,5-a]pyridin-3(2h)-ylidene]octan-1-aminium
COC(=O)c1cccc(c1)c2oc3C=CNC(=O)c3c2	MT6	methyl 3-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)benzoate
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H](O)[C@H](O)O[C@@H]7CO)[C@H](O)[C@@H](O)[C@@H]1O	MT7	alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-beta-d-glucopyranose
C[C@@]1(O)CCN2C(=O)CCc3cccc1c23	MT8	(1r)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1h,5h-pyrido[3,2,1-ij]quinolin-5-one
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O	MT9	(3r,4s,5s,7r,9e,11s,12r)-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-d-xylo-hexopyranoside
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	MTA	5'-deoxy-5'-methylthioadenosine
CC(C)(C)c1cc(ccc1O)N=Nc2ccccc2C(O)=O	MTB	2-((3'-tertbutyl-4'-hydroxyphenyl)azo)benzoic acid
COC(=O)NC1=C2CC#C\C=C/C#C[C@](O)(CC1=O)\C2=C\CSSSC	MTC	[1,8-dihydroxy-11-oxo-13-(2-methyltrithio-ethylidene)-bicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl]-carbamic acid methyl ester
C[Te]CC([O-])=O	MTD	[methyltelluro]acetate
NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=O)C(=C3S)S)C(=O)N1	MTE	phosphonic acidmono-(2-amino-5,6-dimercapto-4-oxo-3,7,8a,9,10,10a-hexahydro-4h-8-oxa-1,3,9,10-tetraaza-anthracen-7-ylmethyl)ester
CNC=S	MTF	n-methylthioformamide
CSCC([O-])=O	MTG	[methylthio]acetate
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ccc3c(N)ncnc23	MTH	2-(4-amino-pyrrolo[2,3-d]pyrimidin-7-yl)-5-methylsulfanylmethyl-tetrahydro-furan-3,4-diol
CSC[C@H]1[NH2+][C@H]([C@H](O)[C@@H]1O)c2c[nH]c3C(=O)NC=Nc23	MTI	3,4-dihydroxy-2-[(methylsulfanyl)methyl]-5-(4-oxo-4,5-dihydro-3h-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidinium
CN[C@@H](Cc1ccc(OC)cc1)C(O)=O	MTJ	n,o-dimethyl-l-tyrosine
CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC2)CC(O)=O)c3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3	MTK	montelukast
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	MTL	d-mannitol
CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3[C@H](N)NC=Nc23	MTM	(3s,4r)-2-(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol
CC1(C)C=C(CS[S](C)(=O)=O)C(C)(C)N1[O]	MTN	s-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1h-pyrrol-3-yl)methyl] methanesulfonothioate
O	MTO	bound water
CSc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	MTP	2-hydroxymethyl-5-(6-methylsulfanyl-purin-9-yl)-tetrahydro-furan-3,4-diol
NC1=NC(=O)C2=NC3=C4S[Mo](=O)(=O)SC4=C(CO[P](O)(O)=O)O[C@H]3NC2=N1	MTQ	(molybdopterin-s,s)-dioxo-thio-molybdenum(vi)
CC1=CC(=CNC1=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	MTR	(5-methyl-6-oxo-1,6-dihydro-pyridin-3-yl)-1,2-dideoxy-ribofuranose-5-monophosphate
CN[C@H]1C[C@H](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O	MTS	(4s-trans)-4-(methylamino)-5,6-dihydro-6-methyl-4h-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]1O	MTT	maltotetraose
Nc1ncc2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1	MTU	9-beta-d-ribofuranosyl-9h-purin-2-amine
NC1=NC(=O)C2=NC3=C4S[Mo-](O)(=O)SC4=C(CO[P](O)(O)=O)O[C@H]3NC2=N1	MTV	(molybdopterin-s,s)-dioxo-thio-molybdenum(iv)
[O-][N+](=O)c1cccc(c1)N=C2N=CCC(=N2)c3cccc(Cn4cncn4)c3	MTW	hydroxy(oxo)(3-{[(2z)-4-[3-(1h-1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2(5h)-ylidene]amino}phenyl)ammonium
CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O	MTX	methotrexate
N[C@@H](Cc1cccc(O)c1)C(O)=O	MTY	meta-tyrosine
Cc1nc(N)sc1C2=NC(N=CC2)=Nc3ccc(cc3)N4CCOCC4	MTZ	4-methyl-5-{(2e)-2-[(4-morpholin-4-ylphenyl)imino]-2,5-dihydropyrimidin-4-yl}-1,3-thiazol-2-amine
CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4ccccc4)Cc5ccccc5	MU0	(5s)-n-[(1s,2s,4s)-1-benzyl-2-hydroxy-4-{[(2s)-3-methyl-2-(2-oxotetrahydropyrimidin-1(2h)-yl)butanoyl]amino}-5-phenylpentyl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide
CC(C)[C@H](NC(C)=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(C)=O)Cc4ccccc4	MU1	n~2~-acetyl-n-[(1s,3s,4s)-4-({[(5s)-3-(3-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]carbonyl}amino)-1-benzyl-3-hydroxy-5-phenylpentyl]-l-valinamide
C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(N)=O)C(O)=O	MU2	n-acetylmuramyl-l-alanyl-d-isoglutamine
O=C(Nc1nncn1C2CC2)[C@@H]3CCOc4ccccc34	MU3	(4r)-n-(4-cyclopropyl-4h-1,2,4-triazol-3-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	MU4	n-[2-(hexadecanoylamino)ethyl]-n~3~-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
O=C(Nc1nccnc1C(=O)NC2Cc3ccccc3C2)N4CCCCC4	MU5	~{n}-(2,3-dihydro-1~{h}-inden-2-yl)-3-(piperidin-1-ylcarbonylamino)pyrazine-2-carboxamide
CC(C)(C(O)=O)C(O)=O	MU6	dimethylpropanedioic acid
COc1ccc(OC)c2C=C(CCNC(=O)c3ccccc3I)C(=O)Nc12	MU7	n-[2-(5,8-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]-2-iodobenzamide
N[C@@H]1COc2cc(ccc12)C(=O)N3C[C@H](C[C@H]3C(=O)Nc4cccc(Cl)c4)c5ccccc5	MU8	(2~{s},4~{r})-1-[[(3~{s})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{n}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide
FC1(F)CCC(CC1)(Nc2ccc(Cl)cc2)C(=O)N3CCC(CC3)CNC(=O)CCl	MU9	2-chloranyl-~{n}-[[1-[1-[(4-chlorophenyl)amino]-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
CN1C(=O)NC2=C1NC(=O)NC2=O	MUA	9-methyl uric acid
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O	MUB	n-acetyl-alpha-muramic acid
OC(=O)C[C@@H]1OC(=O)C=C1	MUC	[(2s)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid
CSC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O	MUD	n-{[(1r)-1-carboxy-2-(methylsulfanyl)ethyl]carbamoyl}-l-glutamic acid
N[S](=O)(=O)c1ccc2ccccc2c1	MUE	naphthalene-2-sulfonamide
C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@]34C)C(O)=O)[C@@H]1CC[C@@H]2C(=O)c5ccc(O)cc5	MUF	(8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid
CC1=CC(=O)Oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12	MUG	4-methylumbelliferyl-alpha-d-glucose
Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1Nc3ncccc3c4ccncn4	MUH	n-{4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4ccc(cc4)C(C)=O	MUI	(5s)-3-(4-acetylphenyl)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide
COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1	MUJ	5-{3-methoxy-4-[(4-methoxybenzyl)oxy]benzyl}pyrimidine-2,4-diamine
Cc1cc(C)nc(Nc2ccccc2)n1	MUK	4,6-dimethyl-~{n}-phenyl-pyrimidin-2-amine
CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@@]23CC[C@@H](C)[C@]1(C)[C@@H]2C(=O)CC3	MUL	tiamulin
C[C@@H]1CN([C@@H]2O[C@H](COP(O)O)[C@@H](O)[C@H]2O)C(=O)NC1=O	MUM	5'-o-(dihydroxyphosphanyl)-5-methyl-5,6-dihydrouridine
CCCCCCCC/C=C/C(=O)OC[C@@H](O)CO	MUN	[(2~{s})-2,3-bis(oxidanyl)propyl] (~{e})-undec-2-enoate
CSc1ccc(cc1)C(=O)/C=C/c2cc(C)c(OC(C)(C)C(O)=O)c(C)c2	MUO	2-[2,6-dimethyl-4-[(~{e})-3-(4-methylsulfanylphenyl)-3-oxidanylidene-prop-1-enyl]phenoxy]-2-methyl-propanoic acid
CCCCCCCCCCC[P@@](O)(=O)OC	MUP	methoxyundecylphosphinic acid
CNC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(OC)cc4O	MUQ	4-[(2~{s})-3-(3-carbamimidoylphenyl)-2-[[3-(4-methoxy-2-oxidanyl-phenyl)phenyl]sulfonylamino]propanoyl]-~{n}-methyl-piperazine-1-carboxamide
C[C@@H](O[C@@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(O)=O	MUR	beta-muramic acid
CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(Oc2ccc3C(=CC(=O)Oc3c2)C)C(O)=O	MUS	4-methyl-2-oxo-2h-chromen-7-yl 5-(acetylamino)-3,5-dideoxy-l-erythro-non-2-ulopyranosidonic acid
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4cccc(c4)C(C)=O	MUT	(5s)-3-(3-acetylphenyl)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC2CC2)[S](=O)(=O)c3cccc(OC)c3	MUU	n-[(1s,2r)-1-benzyl-3-{(cyclopropylmethyl)[(3-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl]-n'-methylsuccinamide
CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC2CC2)[S](=O)(=O)c3occc3	MUV	n-{(1s,2r)-1-benzyl-3-[(cyclopropylmethyl)(2-furylsulfonyl)amino]-2-hydroxypropyl}-n'-methylsuccinamide
COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)NCCCC[C@@H](CO)N(CC(C)C)[S](=O)(=O)c3ccc(CN)cc3	MUW	n-{(5s)-5-[{[4-(aminomethyl)phenyl]sulfonyl}(isobutyl)amino]-6-hydroxyhexyl}-nalpha-(methoxycarbonyl)-beta-phenyl-l-phenylalaninamide
CC1=CC(=O)Oc2cc(O[S](O)(=O)=O)ccc12	MUX	(4-methyl-2-oxidanylidene-chromen-7-yl) hydrogen sulfate
C[P](O)(=O)[C@H](N1C[C@H](NC(=O)[C@H](N)c2ccc(O)cc2)C1=O)c3ccc(O)cc3	MUY	(r)-[(s)-[(3s)-3-{[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoazetidin-1-yl](4-hydroxyphenyl)methyl]methylphosphinic acid
NC(=N)c1ccc(cc1)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4)[P@](O)Oc5ccccc5	MUZ	[(~{r})-(4-carbamimidoylphenyl)-[[(2~{s})-1-[(2~{r})-3-cyclohexyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]methyl]-phenoxy-phosphinous acid
COc1ccc(C(C)=O)c2OCC(=O)c12	MV0	7-acetyl-4-methoxy-1-benzofuran-3(2h)-one
CCCCCCCCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO	MV1	(2s)-2,4-dihydroxy-3,3-dimethyl-n-[3-(nonylamino)-3-oxopropyl]butanamide
CC(C)(CO)[C@H](O)C(=O)NCCCO	MV2	(2s)-2,4-dihydroxy-n-(3-hydroxypropyl)-3,3-dimethylbutanamide
ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCCC2)Nc3ccc(Cl)cc3	MV3	2-chloranyl-n-[[1-[1-[(4-chlorophenyl)amino]cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
N[C@@H]1CCN(C1)c2nc3nc(N)ncc3cc2c4cccc5ccccc45	MV4	7-[(3r)-3-aminopyrrolidin-1-yl]-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine
N[C@@H](CSSC[C@H](N)C(N)=O)C=O	MV5	(2~{r})-2-azanyl-3-[[(2~{r})-2-azanyl-3-oxidanylidene-propyl]disulfanyl]propanamide
CSCC[C@H](N)C(O)=S	MV6	(2s)-2-amino-4-(methylsulfanyl)butanethioic o-acid
COCCO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc4ccccc4	MV7	n-[(2s,3s,5r)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-methoxyethoxy)-6-[[(2s)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-n'-[(1r)-1-phenylethyl]benzene-1,3-dicarboxamide
NC(=N)c1ccc(cc1)N2C[C@@H](CN3CCN(CC3)CC(O)=O)OC2=O	MV8	(4-{[(5r)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetic acid
CN[C@H](C(C)C)C(O)=O	MV9	(2~{r})-3-methyl-2-(methylamino)butanoic acid
CN[C@@H](C(C)C)C(O)=O	MVA	n-methylvaline
C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@H]3C[C@@H](O)CC(=O)O3	MVB	(1s,7s,8s,8ar)-1,2,3,7,8,8a-hexahydro-7-methyl-8-[2-[(2r,4r)-tetrahydro-4-hy droxy-6-oxo-2h-pyran-2-yl]ethyl]-1-naphthalenol
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](O)CO	MVC	monovaccenin
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)[C@H](C)[C@H](O)C3=C	MVD	2alpha-methyl-1alpha,25-dihydroxy-vitamin d3
CCOC1(CCN(CC1)C(C)C)c2ccc(nc2)c3cn4nccc(N5CCN(CC5)C(=O)C6CC6)c4c3	MVE	cyclopropyl-[4-[6-[5-(4-ethoxy-1-propan-2-yl-piperidin-4-yl)pyridin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone
NC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N	MVF	(2s)-1-[(2r)-2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-cyclohexyl-ethanoyl]-n-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide
CC(C)Nc1ccc2cnn(c3cncc(n3)c4ccc(cc4)C(O)=O)c2c1	MVG	4-{6-[6-(propan-2-ylamino)-1h-indazol-1-yl]pyrazin-2-yl}benzoic acid
CNC(=O)/C=C(C)/O[P](O)(=O)OC	MVH	methyl [4-(methylamino)-4-oxidanylidene-but-2-en-2-yl] hydrogen phosphate
CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@H]3O	MVI	mycinamicin vi
O=C1Nc2ccc(cc2C13CCOCC3)C4CCCCC4	MVJ	5-cyclohexylspiro[1h-indole-3,4'-oxane]-2-one
Cc1cc(C)c2[nH]ccc2c1CN3CCCC[C@H]3c4ccc(cc4)C(O)=O	MVK	4-[(2~{s})-1-[(5,7-dimethyl-1~{h}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn12	MVL	(5r,6r,7s,8r)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
Clc1cccnc1N([C@@H]2CCCNC2)C(=O)c3ccc(cc3)n4nnc5cccnc45	MVM	n-(3-chloropyridin-2-yl)-n-[(3r)-piperidin-3-yl]-4-(3h-[1,2,3]triazolo[4,5-b]pyridin-3-yl)benzamide
CC1=CC(=O)Nc2ccc(Cl)cc12	MVN	6-chloro-4-methyl-1h-quinolin-2-one
ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCOCC2)Nc3ccc(Cl)cc3	MVO	2-chloranyl-n-[[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](C[P](O)(O)=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	MVP	(1s)-1,5-anhydro-4-o-alpha-d-glucopyranosyl-1-(phosphonomethyl)-d-glucitol
CN1C(=O)c2nc(sc2N=C1C3CCOCC3)N4CCC[C@@H]4C(=O)NCc5ccccc5	MVQ	(2~{r})-1-[6-methyl-5-(oxan-4-yl)-7-oxidanylidene-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-~{n}-(phenylmethyl)pyrrolidine-2-carboxamide
Cn1ccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4ccccn4)n1	MVR	n-[(1-methyl-1h-pyrazol-3-yl)methyl]-2-(pyridin-3-yl)-n-[4-(pyridin-2-yl)phenyl]acetamide
COc1cc(Nc2ccnc3cc(ccc23)C#N)cc(OC)c1OC	MVS	4-[(3,4,5-trimethoxyphenyl)amino]quinoline-7-carbonitrile
CC(C)[C@@H](Cc1sc(N[S](=O)(=O)c2cc(F)cc(F)c2)nn1)c3cccc(F)c3	MVT	3,5-bis(fluoranyl)-~{n}-[5-[(2~{r})-2-(3-fluorophenyl)-3-methyl-butyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCCC2)Nc3ccccc3	MVU	2-chloranyl-n-[[1-(1-phenylazanylcyclohexyl)carbonylpiperidin-4-yl]methyl]ethanamide
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC	MVV	(2r)-1-(alpha-d-glucopyranosyloxy)-3-(octadecanoyloxy)propan-2-yl (9z)-octadec-9-enoate
Cc1cc(C)c2[nH]ccc2c1CN3CCCC[C@H]3c4ccccc4	MVW	5,7-dimethyl-4-[[(2~{s})-2-phenylpiperidin-1-yl]methyl]-1~{h}-indole
Clc1ccc2OC[C@@H](C(=O)Nc3nncn3C4CC4)c2c1	MVX	(3s)-5-chloro-n-(4-cyclopropyl-4h-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
COC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2	MVY	methyl (3s)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
Cc1cc(Br)c(Nc2[nH]ccn2)c3c(Cl)c[nH]c13	MVZ	5-bromanyl-3-chloranyl-~{n}-(1~{h}-imidazol-2-yl)-7-methyl-1~{h}-indol-4-amine
Cc1oc(CO)cc1	MW0	(5-methylfuran-2-yl)methanol
O|[Mn++]	MW1	manganese ion, 1 water coordinated
O|[Mn++]|O	MW2	manganese dihydrate ion
O|[Mn++](|O)|O	MW3	manganese ion, 3 waters coordinated
CCOC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2	MW4	ethyl (3s)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
ClC1=C(Cc2ccccc2)C(=O)N3N=CNC3=N1	MW5	6-benzyl-5-chloro[1,2,4]triazolo[1,5-a]pyrimidin-7(3h)-one
Nc1cccc(SC[C@H]2CCC(=O)NC2=O)c1	MW6	(3s)-3-[(3-aminophenyl)sulfanylmethyl]piperidine-2,6-dione
OC(=O)c1ccc(C=C)cc1	MW7	4-ethenylbenzoic acid
Brc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5	MW8	5-(4-bromophenyl)-~{n}-(4-piperazin-1-ylphenyl)-~{n}-(pyridin-2-ylmethyl)furan-2-carboxamide
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC	MW9	(21r,24r,27s)-24,27,28-trihydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaoctacosan-21-yl (9z)-octadec-9-enoate
C[S](=O)(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2	MWA	(3s)-n-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide
C1CN=C(N1)Nc2ccc(Nc3ccc(NC4=NCCN4)cc3)cc2	MWB	n1-(4,5-dihydro-1h-imidazol-2-yl)-n4-(4-((4,5-dihydro-1h-imidazol-2-yl)amino)phenyl)benzene-1,4-diamine
Cc1oc(CON(O)O)cc1	MWC	dihydroxy[(5-methylfuran-2-yl)methoxy]amine
CCCNC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2	MWD	(3s)-n~3~-(4-chloro-3-fluorophenyl)-n~1~-propylpiperidine-1,3-dicarboxamide
C[C@@H](Nc1ccc2c(OCCn3cc(nc23)N4[C@@H](COC4=O)C(F)F)c1)C(N)=O	MWF	(2r)-2-[[2-[(4s)-4-[bis(fluoranyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
C[C@](CCC=C(CF)CF)(O[P](O)(=O)O[P](O)(O)=O)C=C	MWG	(3r)-8-fluoro-7-(fluoromethyl)-3-methylocta-1,6-dien-3-yl trihydrogen diphosphate
[O-][N+](=O)c1cc(ccc1NCC2CCOCC2)[S](=O)(=O)NC(=O)c3ccc(cc3Oc4cnc5[nH]ccc5c4)c6ccc(cc6)N7CCC[C@H]7c8ccccc8Cl	MWH	4-[4-[(2~{s})-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-~{n}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{h}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CN1Cc2cc(ccc2N[C@@H](CC(O)=O)C1=O)C(=O)N3CCC(CC3)C4CCNCC4	MWI	lotrafiban
Cc1cc(Br)ccc1O	MWJ	4-bromo-2-methylphenol
C1CN(CCN1c2cc(c3ccncc3)c(nn2)c4ccccc4)c5ncccn5	MWL	3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine
Cc1cc(F)ccc1O	MWM	4-fluoro-2-methylphenol
COC(=O)c1cc(Br)cc2[C@@H](O)C(=O)Nc12	MWN	methyl (3r)-5-bromo-3-hydroxy-2-oxo-2,3-dihydro-1h-indole-7-carboxylate
OC(=O)CN1CCN(CC1)C[C@@H]2CC(=NO2)C3CCNCC3	MWO	(4-{[(5s)-3-(piperidin-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
Nc1ccc2C=C[S](=O)(=O)c2c1	MWP	1-benzothiophen-6-amine 1,1-dioxide
OC(=O)CCc1[nH]cnc1	MWQ	3-(1~{h}-imidazol-5-yl)propanoic acid
OC1=CC(=O)N(Cc2ccc(Cl)c(Oc3ccccc3)c2)C=C1	MWR	1-[(4-chloro-3-phenoxyphenyl)methyl]-4-hydroxypyridin-2(1h)-one
C\C(CC[C@H](O)C(C)(C)O)=C\COc1c2ccoc2cc3OC(=O)C=Cc13	MWS	4-{[(2z,6s)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7h-furo[3,2-g][1]benzopyran-7-one
C[n+]1nn(cc1CCCCN)c2ccc(c(OCCN3CCNC3=O)c2)c4scc(CCc5ccccc5)n4	MWT	1-[2-[5-[4-(4-azanylbutyl)-3-methyl-1,2,3-triazol-3-ium-1-yl]-2-[4-(2-phenylethyl)-1,3-thiazol-2-yl]phenoxy]ethyl]imidazolidin-2-one
C=CC(=O)Nc1ccccn1	MWU	~{n}-pyridin-2-ylprop-2-enamide
COCC(=O)O[C@]1(CCN(C)CCCc2[nH]c3ccccc3n2)CCc4cc(F)ccc4[C@@H]1C(C)C	MWV	(1s,2s)-2-(2-{[3-(1h-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate
NCCCCc1cn(nn1)c2ccc(c(OCCC3CCNCC3)c2)c4scc(CCc5ccccc5)n4	MWW	4-[1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-4-yl]butan-1-amine
NC(=N)c1ccc(cc1)c2ccc(OC[C@@H]3C[C@@H](CC(O)=O)C(=O)N3)cc2	MWX	fradafiban
CC[C@]1(C)C[C@@H](OC(=O)CSc2n[nH]c(N)n2)[C@]3(C)[C@H](C)CC[C@]4(CCC(=O)[C@@H]34)[C@@H](C)[C@@H]1O	MWY	(3as,4r,5s,6r,8r,9r,9ar,10r)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1h-1,2,4-triazol-3-yl)sulfanyl]acetate
C[n+]1nn(cc1CCCCN)c2ccc(c(OCCC3CCNCC3)c2)c4scc(CCc5ccccc5)n4	MWZ	4-[3-methyl-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-3-ium-4-yl]butan-1-amine
CO[C@]1(NC(=O)[C@@H](C)C(O)=O)[C@H]2OCC(=C(N2C1=O)C(O)=O)C	MX0	(1r,6r,7r)-7-[(2r)-2-carboxypropanamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CO[C@](NC(=O)[C@H](C(O)=O)c1ccc(O)cc1)([C@H]2OCC(=C)C(=N2)C(O)=O)C(O)=O	MX1	(2r)-2-((r)-carboxy{[carboxy(4-hydroxyphenyl)acetyl]amino}methoxymethyl)-5-methylene-5,6-dihydro-2h-1,3-oxazine-4-carbo xylic acid
CN(Cc1ccccc1)C(=O)CCC(=O)N(N)CC(O)=O	MX3	(1-{4-[benzyl(methyl)amino]-4-oxobutanoyl}hydrazino)acetic acid
NN(CC(O)=O)C(=O)CCC(=O)OCc1ccccc1	MX4	{1-[4-(benzyloxy)-4-oxobutanoyl]hydrazino}acetic acid
NN(CC(O)=O)C(=O)CCC(=O)N1CCCc2ccccc12	MX5	{1-[4-(3,4-dihydroquinolin-1(2h)-yl)-4-oxobutanoyl]hydrazino}acetic acid
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC	MX7	(2r)-3-(phosphonooxy)propane-1,2-diyl (9z,9'z)bis-octadec-9-enoate
CCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O)NO	MX8	4-hexoxy-~{n}-[(2~{s})-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide
Cc1cccc(COC(=O)c2cccc3[C@@H](O)C(=O)Nc23)c1	MX9	(3-methylphenyl)methyl (3r)-3-hydroxy-2-oxo-2,3-dihydro-1h-indole-7-carboxylate
COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1	MXA	6-(2,5-dimethoxy-benzyl)-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine
Cc1nccn1Cc2cn(CC[C@@H](NC(=O)\C=N\O)c3ccccc3)nn2	MXB	(r,e)-2-(hydroxyimino)-n-(3-(4-((2-methyl-1h-imidazol-1-yl)methyl)-1h-1,2,3-triazol-1-yl)-1-phenylpropyl)acetamide
C[C@](COC(N)=O)([C@@H](Nc1n2ccc(cc2cc1C=O)C(N)=O)C(O)=O)[S@@](O)=O	MXC	(2s,3r)-2-[(7-aminocarbonyl-2-methanoyl-indolizin-3-yl)amino]-4-aminocarbonyloxy-3-methyl-3-sulfino-butanoic acid
Nc1cc(nc(N)[n+]1[O-])N2CCCCC2	MXD	6-piperidin-1-ylpyrimidine-2,4-diamine 3-oxide
COCCO	MXE	2-methoxyethanol
C[C@](COC(=O)NCCN)([C@@H](Nc1n2ccccc2cc1C=O)C(O)=O)[S](O)=O	MXF	(2s,3r)-4-(2-aminoethylcarbamoyloxy)-2-[(2-methanoylindolizin-3-yl)amino]-3-methyl-3-sulfino-butanoic acid
C[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)[C@H]1SCC(=C)C(=N1)C(O)=O)C(O)=O	MXG	2-(1-{2-[4-(2-acetylamino-propionylamino)-4-carboxy-butyrylamino]-6-amino-hexanoylamino}-2-oxo-ethyl)-5-methylene-5,6-dihydro-2h-[1,3]thiazine-4-carboxylic acid
CC(C)(C)NC(=O)NC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(CO)c(F)c4	MXH	1-~{tert}-butyl-3-[1-[(2~{s})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea
COc1ccc2cc(ccc2c1)c3nc([nH]c3c4ccnc(N)c4)C(C)(C)C	MXI	4-(2-tert-butyl-4-(6-methoxynaphthalen-2-yl)-3h-imidazol-4-yl)pyridin-2-amine
CCCNC(=O)N1C[C@H](N)C[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2	MXJ	(3s,5r)-5-amino-n~3~-(4-chloro-3-fluorophenyl)-n~1~-propylpiperidine-1,3-dicarboxamide
Cc1nccn1Cc2cn(CC[C@H](NC(=O)\C=N\O)c3ccccc3)nn2	MXK	(2~{e})-2-hydroxyimino-~{n}-[(1~{s})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamid e
CO[C@]1(NC(=O)[C@H](C(O)=O)c2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(O)=O)CSc4nnnn4C	MXL	moxalactam
CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3sc(C)cn3	MXM	4-hydroxy-2-methyl-n-(5-methyl-1,3-thiazol-2-yl)-2h-1,2-benzothiazine-3-carboxamide 1,1-dioxide
O[C@@H](C#N)c1ccccc1	MXN	(2r)-hydroxy(phenyl)ethanenitrile
C[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1	MXO	n-(4-{2-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide
CCCC/C(C)=C/C=C(C)/C(=O)C1=C(O)C=C(CCC\C=C\NC(=O)OC)OC1=O	MXP	myxopyronin b
OCCCC1=CC=C2[C@H]3CNC[C@H](C3)CN2C1=O	MXQ	(1~{r},9~{s})-5-(3-oxidanylpropyl)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@@H](S[C@@H]2CN[C@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O	MXR	(2s,3r,4s)-4-{[(3s,5r)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2s,3r)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid
COC(=O)Nc1ccn2c(N[C@@H](C(O)=O)C(C)(C)[S@@](O)=O)c(C=O)cc2c1	MXS	(2s)-2-[[2-methanoyl-7-(methoxycarbonylamino)indolizin-3-yl]amino]-3-methyl-3-sulfino-butanoic acid
CC1(C)CC(CC(C)(C)N1O)N2C(=O)CCC2=O	MXT	1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2,5-dione
CC(C)(C)OC(=O)NC1=CC=CN([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C1=O	MXU	~{tert}-butyl ~{n}-[1-[(2~{s})-1-[[(2~{s},3~{r})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
COc1cc(cc(OC)c1OC)c2nccc3[nH]c(nc23)c4cccc5n(C)ccc45	MXV	2-(1-methylindol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1~{h}-imidazo[4,5-c]pyridine
C[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1	MXW	n-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide
COc1ccc(OC)c2C(=CC(=O)N(C)c12)C	MXX	5,8-dimethoxy-1,4-dimethylquinolin-2(1h)-one
CO[C@@H]1[C@@H](O)O[C@@H](C)[C@@H](O)[C@H]1O	MXY	2-o-methyl-beta-l-fucopyranose
CO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](O)[C@H]1O	MXZ	2-o-methyl-alpha-l-fucopyranose
NN(CC(O)=O)C(=O)C[C@H](O)C(O)=O	MY0	(2s)-4-[1-(carboxymethyl)hydrazinyl]-2-hydroxy-4-oxobutanoic acid
NN(CC(O)=O)C(=O)C[C@H](O)C(=O)N(Cc1ccccc1)Cc2ccccc2	MY1	[n-(3-dibenzylcarbamoyl-oxiranecarbonyl)-hydrazino]-acetic acid
NN(CC(O)=O)C(=O)C[C@H](O)C(=O)OCc1ccccc1	MY2	{1-[(3s)-4-(benzyloxy)-3-hydroxy-4-oxobutanoyl]hydrazino}acetic acid
NN(CC(O)=O)C(=O)C[C@H](O)C(=O)NCc1ccccc1	MY3	[n-(3-benzylcarbamoyl-oxiranecarbonyl)-hydrazino]-acetic acid
NN(CC(O)=O)C(=O)C[C@H](O)C(=O)NCCc1ccccc1	MY4	(1-{(3s)-3-hydroxy-4-oxo-4-[(2-phenylethyl)amino]butanoyl}hydrazino)acetic acid
C[C@H](NC(=O)[C@@H](O)CC(=O)N(N)CC(O)=O)C(=O)NCc1ccccc1	MY5	{1-[(3s)-4-{[(1s)-2-(benzylamino)-1-methyl-2-oxoethyl]amino}-3-hydroxy-4-oxobutanoyl]hydrazino}acetic acid
Cn1cnc2N=C(N)NC(=O)c12	MY6	2-amino-7-methyl-1,7-dihydro-6h-purin-6-one
CC1=NN(C(=O)[C@@H]1c2ccccc2)c3[nH]c4cc(ccc4n3)C(O)=O	MY7	2-(3-methyl-5-oxidanylidene-4-phenyl-4~{h}-pyrazol-1-yl)-3~{h}-benzimidazole-5-carboxylic acid
CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)[C@H](O)/C=C/C=C/[C@@H]1C	MY8	mycinamicin viii
C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]3NC(C)(C)N(C)C3=O)N(C)[S](C)(=O)=O)c4ccc(F)cc4	MY9	n-{(1s,2s)-1-benzyl-2-hydroxy-2-[(4s)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]ethyl}-n'-[(1r)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide
CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	MYA	tetradecanoyl-coa
CCCCCCC(=O)CCCCCC\C=C\C[C@@H](O)[C@H](O)[C@@H](N)CO	MYB	decarboxylated myriocin
Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3cc(O)c(O)c(O)c3)O	MYC	3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4h-chromen-4-one
COc1c(C)c2COC(=O)c2c(O)c1CCO[P@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45	MYD	{[5-(6-amino-purin-7-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]-hydroxy-phosphorylmethyl}-phosphonic acid mono-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-isobenzofuran-5-yl)-ethyl] ester
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(Br)cc1)C=O	MYE	n2-({[(4-bromophenyl)methyl]oxy}carbonyl)-n1-[(1s)-1-formylpentyl]-l-leucinamide
Oc1cc(O)c2C(=O)C=C(Oc2c1)c3cc(O)c(O)c(O)c3	MYF	5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4h-chromen-4-one
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]2[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O	MYG	(1r,2r,3r,4r,5r,6s)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-alpha-d-glucopyranoside
COc1ccc2[nH]cc(CC(O)=O)c2c1	MYI	(5-methoxy-1h-indol-3-yl)acetic acid
Cc1cc(ccc1O)[N](=O)=O	MYJ	2-methyl-4-nitrophenol
CCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(O)=O	MYK	n~6~-tetradecanoyl-l-lysine
CO[C@@H]1[C@H]2OCO[C@@H](NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](C[C@H](O)CO)C1(C)C	MYL	mycalamide a
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1C[C@@H](O)[C@@]34CC[C@@H](C[C@@H]23)C(=C)C4	MYM	s-[2-({n-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (5beta,7alpha,8alpha,10alpha,12alpha)-7-hydroxyatis-16-ene-18-thioate
N[C@@H]([C@H]1CCNC(=N1)N)C(O)=O	MYN	(2s)-amino[(4r)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]ethanoic acid
Nc1c([nH]nc1C(O)=O)C(O)=O	MYO	4-azanyl-1~{h}-pyrazole-3,5-dicarboxylic acid
CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CC[C@@H](CC2)N3CCOCC3)/C=C/[S](=O)(=O)c4ccccc4	MYP	4-morpholin-4-yl-piperidine-1-carboxylic acid [1-(3-benzenesulfonyl-1-propyl-allylcarbamoyl)-2-phenylethyl]-amide
OC(=O)C[C@H](S[Au])C(O)=O	MYQ	(s)-(1,2-dicarboxyethylthio)gold
CCCCCCCCCCCCCC(O)=O	MYR	myristic acid
CCCCCCCCCCCCCCC	MYS	pentadecane
CC(C)(c1cccnc1)C(=O)c2cccnc2	MYT	metyrapone
Oc1ccc(cc1O)C2=C(O)C(=O)c3c(O)c(O)c(O)cc3O2	MYU	3,5,6,7-tetrahydroxy-2-(3,4-dihydroxyphenyl)-4h-chromen-4-one
CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@]1(O)CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC	MYV	mycinamicin v
N[S](=O)(=O)CCC[C+]123[B]45[B+]67[B-]89[C@]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15	MYW	 nidocarborane
CO[C@@H](\C=C\c1csc(n1)c2csc(n2)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)C(\OC)=C/C(N)=O	MYX	(2z,6e)-7-{2'-[(2e,4e)-1,6-dimethylhepta-2,4-dienyl]-2,4'-bi-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienamid e
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCCCCCCCCC	MYY	(2r)-3-(phosphonooxy)-2-(tetradecanoyloxy)propyl palmitate
CCCC\C=C/CCCCCCCC(O)=O	MYZ	myristoleic acid
OCc1[nH]cnc1	MZ0	1h-imidazol-5-ylmethanol
C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc2sccc2)[S](=O)(=O)c3cc(F)c(F)cc3F	MZ1	n~2~-acetyl-n-[(1s,2r)-1-benzyl-2-hydroxy-3-{(2-thienylmethyl)[(2,4,5-trifluorophenyl)sulfonyl]amino}propyl]-l-alaninamide
CC(=C\C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc2sccc2)[S](=O)(=O)c3cc(F)c(F)cc3F)/C(F)(F)F	MZ2	(2e)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-{(2-thienylmethyl)[(2,4,5-trifluorophenyl)sulfonyl]amino}propyl]-4,4,4-trifluoro-3-methylbut-2-enamide
COc1cccc(c1)[S](=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cccc(F)c3C)Cc4sccc4	MZ3	n-[(1s,2r)-1-benzyl-2-hydroxy-3-{[(3-methoxyphenyl)sulfonyl](2-thienylmethyl)amino}propyl]-3-fluoro-2-methylbenzamide
COc1cccc(c1)[S](=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3ccc(O)c(O)c3)Cc4sccc4	MZ4	n-[(1s,2r)-1-benzyl-2-hydroxy-3-{[(3-methoxyphenyl)sulfonyl](2-thienylmethyl)amino}propyl]-3,4-dihydroxybenzamide
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2	MZ5	(2s)-n-[(1s,2r)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2s)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]-2-hydroxy-3-methylbutanamide
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3ccc4ncsc4c3	MZ6	n-[(1s,2r)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2s)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]-3-hydroxybenzamide
CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2	MZ7	n~2~-acetyl-n-{(1s,2r)-3-[(1,3-benzothiazol-6-ylsulfonyl)(pentyl)amino]-1-benzyl-2-hydroxypropyl}-l-valinamide
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3ccc4ncsc4c3	MZ8	n-{(1s,2r)-3-[(1,3-benzothiazol-6-ylsulfonyl)(isobutyl)amino]-1-benzyl-2-hydroxypropyl}-3-hydroxybenzamide
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CC)[S](=O)(=O)c2ccc(OC)cc2	MZ9	n-[(1s,2r)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2s)-2-methylbutyl]amino}propyl]-4-oxohexanamide
Fc1c2CCNCc2ccc1N3CC[C@H](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O	MZA	6-chloro-n-[(3s)-1-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-pyrrolidin-3-yl]naphthalene-2-sulfonamide
C[S@@](=O)[C@@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O	MZB	(1r,2r,3r,4s,5r)-4-amino-5-[(r)-methylsulfinyl]cyclopentane-1,2,3-triol
COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1	MZC	methyl {3-[2-(acetylamino)ethyl]-1h-indol-5-yl}carbamate
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1C[C@@H](O)[C@]34C[C@H]5C[C@H](O[C@@]5(C)C3)[C@@H]24	MZD	s-[2-({n-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (5beta,7alpha,8alpha,10alpha,11alpha,13alpha)-7-hydroxy-11,16-epoxykaurane-18-thioate
CC(C)(C)NC(=O)NC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4cccc(c4)C(N)=N	MZE	1-~{tert}-butyl-3-[1-[(2~{s})-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea
O[C@H]1C(=O)N(Cc2nocn2)c3ccc(Br)cc13	MZF	(3r)-5-bromo-3-hydroxy-1-[(1,2,4-oxadiazol-3-yl)methyl]-1,3-dihydro-2h-indol-2-one
Cc1cc(Cl)ccc1O	MZG	4-chloro-2-methylphenol
O=C1CCC(=O)N1COCN2C(=O)CCC2=O	MZH	1,1'-(oxydimethanediyl)dipyrrolidine-2,5-dione
CC(=O)OCC(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1	MZI	2-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}anilino)-2-oxoethyl acetate
Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1c3ccc(Oc4ccccc4)cc3	MZJ	1-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one
FC(F)(F)c1ccc(cc1)c2ccc3NC(=O)CCc3c2	MZK	6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{h}-quinolin-2-one
CCc1cc(nn1c2ccc(NC(=O)c3cccnc3)cc2)c4cccnc4	MZL	n-[4-(5-ethyl-3-pyridin-3-yl-1h-pyrazol-1-yl)phenyl]pyridine-3-carboxamide
CN1N=C(SC1=NC(C)=O)[S](N)(=O)=O	MZM	n-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3h)-ylidene)acetamide
CCC(=O)N1CC[C@H](C1)C2=NC(=O)c3cc(ncc3C2)c4c(O)cccc4F	MZN	7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{r})-1-propanoylpyrrolidin-3-yl]-4~{h}-2,6-naphthyridin-1-one
COc1cccc(Nc2ncnc3[nH]cnc23)c1	MZO	n-(3-methoxyphenyl)-9h-purin-6-amine
NC(=O)c1[nH+]cn([C@@H]2O[C@H](CO[P]([O-])([O-])=O)[C@@H](O)[C@H]2O)c1[O-]	MZP	4-carbamoyl-1-beta-d-ribofuranosyl-imidazolium-5-olate-5'-phosphate
CCC(=O)N1CC[C@H](C1)C2=NC(=O)c3cc(ccc3C2)c4ccc(F)cc4F	MZQ	7-[2,4-bis(fluoranyl)phenyl]-3-[(3~{r})-1-propanoylpyrrolidin-3-yl]-4~{h}-isoquinolin-1-one
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O	MZR	5-hydroxy-1-(beta-d-ribofuranosyl)-1h-imidazole-4-carboxamide
OC(=O)c1cc(n(Cc2ccc(F)cc2)n1)C(O)=O	MZS	1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
C[C@H](CCC(O)=O)[N+](C)(C)C	MZT	4-(trimethylammonio)pentanoic acid
Nc1c([nH]nc1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(O)=O	MZU	4-azanyl-3-[(2~{s},3~{r},4~{s},5~{r})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-1~{h}-pyrazole-5-carboxylic acid
FC(F)(F)c1cc(cc(c1)c2ccccn2)C(=O)Nc3cccc(c3)c4[nH]nnn4	MZV	3-(pyridin-2-yl)-n-[3-(1h-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
CCc1sc(N)nn1	MZW	5-ethyl-1,3,4-thiadiazol-2-amine
COc1ccc(OC)c2C(=CC(=O)Nc12)C	MZX	5,8-dimethoxy-4-methylquinolin-2(1h)-one
S=C1NC=CN1	MZY	1,3-dihydroimidazole-2-thione
Nc1ccc(cc1)C(=O)n2ccnc2	MZZ	(4-aminophenyl)-imidazol-1-yl-methanone
O[C@H]1CO[C@H](CO[P](O)(O)=O)[C@H]1O	N	any 5'-monophosphate nucleotide
C[C@@H](C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc23)c1C	N00	(2r)-2-(6-chloro-1-methyl-9h-carbazol-2-yl)propanoic acid
CC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]3O[C@H]([C@H](O[P]([O-])([O-])=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	N01	3-acetylpyridine adenine dinucleotide
CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	N02	(1s,2s)-2-{[n-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(=O)c1c(C)[nH]c(c2[nH]c3ccc(N)cc3n2)c1c4ccccc4	N03	1-[5-(5-azanyl-1h-benzimidazol-2-yl)-2-methyl-4-phenyl-1h-pyrrol-3-yl]ethanone
OC(=O)CC[C@@H](NC(=O)c1cccc(COc2cccc(c2)\C=C3/SC(=O)NC3=O)c1)C(O)=O	N04	(2r)-2-[[3-[[3-[(z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]carbonylamino]pentanedioic acid
CC(C)[C@]1(c2cc(F)cc(c2)N3CCC(CC3)CCC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N	N05	3-[1-[3-[(4~{s})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{h}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]propanoic acid
CN(C)c1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1	N06	1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one
Cc1oc(nn1)c2cccc(c2)c3cccc(c3)C(=O)N4CCCCC4	N07	[3'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-3-yl](piperidin-1-yl)methanone
Fc1ccc(CCNC(=O)c2occc2)cc1	N08	~{n}-[2-(4-fluorophenyl)ethyl]furan-2-carboxamide
COc1cc(NC(=O)Cn2ncc3C(=O)Oc4ccccc4c23)ccc1Cl	N09	n-(4-chloro-3-methoxyphenyl)-2-(4-oxochromeno[4,3-c]pyrazol-1(4h)-yl)acetamide
N[C@@H](Cc1cccc(F)c1)C(O)=O	N0A	3-fluoro-l-phenylalanine
N[C@H](CCCCNC(=O)OC[C@H]1C[C@@H]2C[C@H]1C=C2)C(=O)O[P](O)(=O)OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)n4cnc5c(N)ncnc45	N0B	adenylated norbornene
C[N+](C)(C)CC(=O)NNCc1cc(\C=N\NC(=O)C[N+](C)(C)C)nc(n1)c2ccccc2	N0C	~{n}-[(~{e})-[2-phenyl-6-[[2-[2-(trimethyl-$l^{4}-azanyl)ethanoyl]hydrazinyl]methyl]pyrimidin-4-yl]methylideneamino]-2-(trimethyl-$l^{4}-azanyl)ethanamide
Cc1ccc(O)c(C)c1	N0D	2,4-dimethylphenol
Oc1ccc(NC(=O)CCc2ccccc2)cc1	N0E	~{n}-(4-hydroxyphenyl)-3-phenyl-propanamide
Cc1ccncc1NC(=O)C[C@@H](N2CCC(O)CC2)c3cscc3	N0F	(3r)-3-(4-hydroxypiperidin-1-yl)-n-(4-methylpyridin-3-yl)-3-(thiophen-3-yl)propanamide
C[C@H](NC(=O)c1ccccc1N=Cc2c(O)ccc3ccccc23)c4ccccc4	N0G	2-{(z)-[(2-hydroxynaphthalen-1-yl)methylidene]amino}-n-[(1s)-1-phenylethyl]benzamide
Oc1ccccc1NC(=O)COc2ccccc2	N0H	~{n}-(2-hydroxyphenyl)-2-phenoxy-ethanamide
CN(c1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1)[S](C)(=O)=O	N0I	n-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)-n-methylmethanesulfonamide
CC[C@@H]1CC\C=C\[C@H](O)[C@@H]2CC[C@H]2C[N@@]3C[C@@]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N[S]1(=O)=O	N0J	(4s,7ar,9ar,10s,11e,15r)-6'-chloro-15-ethyl-10-hydroxy-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'h,3h,5h-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7h,17h)-trione
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCN[C@H]3C[C@@H](O)[C@@H](O)[C@H]3CO	N0K	5-[ethyl(methyl)amino]-~{n}-[6-[[(1~{s},2~{r},3~{s},4~{r})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl]amino]hexyl]naphthalene-1-sulfonamide
ClCC(=O)NCCCC1CCN(CC1)C(=O)C2(CCOCC2)Nc3ccc(Cl)cc3	N0L	2-chloranyl-n-[3-[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]propyl]ethanamide
C[C@@H]1CCCC[C@H](O)[C@@H]2CC[C@H]2C[N@@]3C[C@@]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N[S]1(=O)=O	N0M	(4s,7ar,9ar,10s,15r)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,11,12,13,14,15-dodecahydro-2'h,3h,5h-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7h,17h)-trione
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCN[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@H]3CO	N0N	5-(dimethylamino)-~{n}-[6-[[(1~{r},2~{r},3~{s},4~{s},5~{s})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclopentyl]amino]hexyl]naphthalene-1-sulfonamide
Clc1ccc2OC[C@@H](C(=O)Nc3nncn3c4ccccc4)c2c1	N0O	(3s)-5-chloro-n-(4-phenyl-4h-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
Clc1ccc2c(CC[C@]23COc4ccc5cc4[N@](CCCCCCOCC[S](=O)(=O)NC5=O)C3)c1	N0P	(4s)-5'-chloro-2',3',7,8,9,10,11,12-octahydro-3h,5h,14h-spiro[1,19-etheno-16lambda~6~-[1,4]oxazepino[3,4-i][1,4,5,10]oxathiadiazacyclohexadecine-4,1'-indene]-16,16,18(15h,17h)-trione
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCC[C@H]3NC[C@@H](O)[C@@H](O)[C@H]3CO	N0Q	5-(dimethylamino)-~{n}-[6-[(2~{r},3~{r},4~{s},5~{r})-3-(hydroxymethyl)-4,5-bis(oxidanyl)piperidin-2-yl]hexyl]naphthalene-1-sulfonamide
OCC(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1	N0R	n-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)-2-hydroxyacetamide
C[C@@H]1CC\C=C\[C@H](O)[C@@H]2CC[C@H]2C[N@@]3C[C@@]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N[S]1(=O)=O	N0S	(4s,7ar,9ar,10s,11e,15r)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'h,3h,5h-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7h,17h)-trione
CCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO	N0T	(1~{s},2~{s},3~{s},4~{r},5~{r})-4-(hydroxymethyl)-5-(octylamino)cyclopentane-1,2,3-triol
CN([C@@H]1CCCc2c(ccc(C)c12)c3ccc4c(C)n[nH]c4c3)C(=O)c5ncccc5C(F)F	N0U	3-[bis(fluoranyl)methyl]-~{n}-methyl-~{n}-[(1~{r})-8-methyl-5-(3-methyl-1~{h}-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide
COC[C@]1(CCN(CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncccn4)C1)C(=O)Nc5ccc6[nH]nc(c7ccnc(c7)C8CC8)c6c5	N0V	(3r)-n-[3-(2-cyclopropylpyridin-4-yl)-1h-indazol-5-yl]-3-(methoxymethyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]-3,6-dihydropyridin-1(2h)-yl}ethyl)pyrrolidine-3-carboxamide
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCC[C@@H]3NC[C@@H](O)[C@@H](O)[C@H]3CO	N0W	5-(dimethylamino)-~{n}-[6-[(2~{s},3~{r},4~{s},5~{r})-3-(hydroxymethyl)-4,5-bis(oxidanyl)piperidin-2-yl]hexyl]naphthalene-1-sulfonamide
C[C@]1(CCOc2ccccc12)C(=O)Nc3nncn3C4CC4	N0X	(4r)-n-(4-cyclopropyl-4h-1,2,4-triazol-3-yl)-4-methyl-3,4-dihydro-2h-1-benzopyran-4-carboxamide
COc1ccc(Cc2ccccc2)cc1	N0Y	1-benzyl-4-methoxybenzene
Nc1nc(N)c2c([nH]c3ccc(O)cc23)n1	N0Z	2,4-bis(azanyl)-9~{h}-pyrimido[4,5-b]indol-6-ol
CCCCCCNC(=O)OC[C@H](N)C(O)=O	N10	o-[(hexylamino)carbonyl]-l-serine
OCCCCCCSc1ccc(c2nonc12)[N+]([O-])=O	N11	6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexan-1-ol
NC(=N)c1ccc(CNC(=O)C2(CCCC2)NC(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cn1	N12	n-[(1r)-2-[(1-{[({6-[amino(imino)methyl]pyridin-3-yl}methyl)amino]carbonyl}cyclopentyl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]glycine
Fc1cccc(NC(=O)Cc2[nH]nc(c2)c3ccc4c([nH]nc4c5[nH]c6ccccc6n5)c3)c1	N13	2-{3-[3-(1h-benzimidazol-2-yl)-1h-indazol-6-yl]-1h-pyrazol-5-yl}-n-(3-fluorophenyl)acetamide
C[C@H]1CCCCn2ncc(c3nc(Nc4ccc(cn4)N5CCN(C)CC5)ncc3F)c12	N14	5-fluoro-n-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4s)-4-methyl-5,6,7,8-tetrahydro-4h-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
CC(C)CCNC(=O)Cn1cc(cn1)c2ccc3c([nH]nc3c4[nH]c5ccccc5n4)c2	N15	2-{4-[3-(1h-benzimidazol-2-yl)-1h-indazol-6-yl]-1h-pyrazol-1-yl}-n-(3-methylbutyl)acetamide
C\C(Nc1ccccc1)=C/2C(=O)N[C@@H](Cc3ccccc3)C/2=O	N16	(3z,5s)-5-benzyl-3-[1-(phenylamino)ethylidene]pyrrolidine-2,4-dione
Cc1cn(cn1)c2cccc(c2)C(=O)Nc3ccc(Oc4ccncc4)cc3	N17	3-(4-methyl-1h-imidazol-1-yl)-n-[4-(pyridin-4-yloxy)phenyl]benzamide
COC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1	N18	methyl n-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alaninate
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN[C@@H](C2)Cc3ccccc3	N19	4-[(3~{r})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
C[C@@H]1CCCCn2ncc(c3nc(Nc4ccc(cn4)N5CCN(C)CC5)ncc3F)c12	N1A	5-fluoro-n-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4r)-4-methyl-5,6,7,8-tetrahydro-4h-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
COC(=O)Cc1c(C)n(C(=O)[C+]234[B-]56[B+]78[B-]9%10[C@@]2%11[B]9%12%13[B]7%10%14[B]58%15[B]36%16[B]%12%14%15[B]4%11%13%16)c%17ccc(OC)cc1%17	N1B	(s)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1h-indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecaborate
O[C@H]1[C@@H](O)[C@H]2O[C@@H]1CO[P](O)(=O)O[P](O)(=O)OC[C@@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)[N@]2C=Nc45	N1C	n1-cyclic inosine 5'-diphosphoribose
COc1ccc(cc1OC)C2=CN(C)C(=O)c3cc(sc23)C(=O)N4CCN(CC4)[S](C)(=O)=O	N1D	7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one
COC(=O)c1ccc2ncccc2c1	N1E	methyl quinoline-6-carboxylate
CC(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1	N1F	n-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)acetamide
O=C(Nc1[nH]nnn1)c2cc(n(n2)c3ccccc3)c4ccccc4	N1G	1,5-diphenyl-n-(1h-tetrazol-5-yl)-1h-pyrazole-3-carboxamide
Nc1ccc2[nH]c(cc2n1)c3cc(CC(O)=O)cc(c3O)c4cccc(c4)[N+]([O-])=O	N1H	{5-(5-amino-1h-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-biphenyl-3-yl]-acetic acid
OC(=O)CCn1nnc(n1)c2cc(Cl)cc(Cl)c2	N1I	3-[5-(3,5-dichlorophenyl)-2h-tetrazol-2-yl]propanoic acid
CCN1CC2(C1)CN(C2)c3ccc(Nc4ncc(F)c(n4)c5cnn6CCCC[C@@H](C)c56)nc3	N1J	n-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4r)-4-methyl-5,6,7,8-tetrahydro-4h-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
CCCCCn1ccc2c(ccnc12)C(=O)Nc3nnnn3C	N1K	n-(1-methyl-1,2,3,4-tetrazol-5-yl)-1-pentyl-pyrrolo[2,3-b]pyridine-4-carboxamide
N[C@H]1[C@H](O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	N1L	2-amino-2-deoxy-beta-d-glucopyranuronic acid
CNC(=O)c1ccccc1I	N1M	2-iodo-n-methylbenzamide
Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCc4ccccc4)c3n2)C(O)=O)c(Cl)c1Cl	N1N	2-[[3,4-bis(chloranyl)-5-methyl-1~{h}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic acid
CCC[N+]([O-])=O	N1P	1-nitropropane
COCCN1CCC(CC1)CNC(=O)c2n[nH]c3ccc(cc23)c4cccc(F)c4F	N1Q	5-[2,3-bis(fluoranyl)phenyl]-~{n}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1~{h}-indazole-3-carboxamide
CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC(CCCNC(=O)CCl)CC2	N1R	2-chloranyl-n-[3-[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]propyl]ethanamide
CC(C)=CCC\C(C)=C\CC\C(C)=C/CO	N1S	(2z,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Cc1ccc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1	N1T	1'-deazo-thiamin diphosphate
COc1ccc(CN2C(=O)[C@@H](O)c3cc(Br)cc(C)c23)cc1OC	N1U	(3s)-5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-1,3-dihydro-2h-indol-2-one
CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](O[S](N)(=O)=O)[C@@H]3C1)C(=C)c4ccccc4	N1V	(8beta,11alpha,12alpha)-8-(1-phenylethenyl)-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraen-11-yl sulfamate
CC(C)[C@H](NC(=O)[C@@H](NC(=O)N[C@H](Cc1ccc(O)cc1)C(O)=O)[C@@H]2CCN=C(N)N2)C(=O)N[C@H](CO)Cc3ccccc3	N1W	(2~{r})-2-[[(1~{s})-1-[(6~{s})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{s})-3-methyl-1-oxidanylidene-1-[[(2~{s})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
Cc1oc(cc1)[C@@H]2CCCCO2	N1X	(2s)-2-(5-methylfuran-2-yl)oxane
[O-][N+](=O)\C=C\1NCCN\1Cc2ccc(Cl)nc2	N1Y	2-chloro-5-{[(2e)-2-(nitromethylidene)imidazolidin-1-yl]methyl}pyridine
CCCCCCCC[n+]1ccn(C[C@@](O)([P](O)(O)=O)[P](O)([O-])=O)c1	N1Z	hydrogen [(1s)-1-hydroxy-2-(3-octyl-1h-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate
Oc1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1	N20	6-cyclohexylmethyloxy-2-(4'-hydroxyanilino)purine
OC(=O)CC[C@@H](N[S](=O)(=O)c1ccc(COc2ccc(cc2)\C=C3/SC(=O)NC3=O)cc1)C(O)=O	N21	(2r)-2-[[4-[[4-[(z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]sulfonylamino]pentanedioic acid
CCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC	N22	5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
Cc1[nH]c2ccccc2c1CCNC(=O)c3sccc3	N23	n-[2-(2-methyl-1h-indol-3-yl)ethyl]thiophene-2-carboxamide
Oc1ccc(Cl)cc1N2[C@@H](SCC2=O)c3cccc(Br)c3	N24	(2s)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one
COc1ccc(cc1)[S](=O)(=O)N2CC(C)(C)CN(C2C(=O)NO)[S](=O)(=O)c3ccc(OC)cc3	N25	1,3-bis-(4-methoxy-benzenesulfonyl)-5,5-dimethyl-hexahydro-pyrimidine-2-carboxylic acid hydroxyamide
O[P](O)(=O)Oc1ccc2cc(O[P](O)(O)=O)ccc2c1	N26	naphthalene-2,6-diyl bis[dihydrogen (phosphate)]
CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](NC(C)=O)[C@@H]3C1)C(=C)c4ccccc4	N27	n-[(1s,3ar,6ar)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]acetamide
NCc1ccc(NC(=O)N(CCCCO)Cc2ccc(cc2)C(=O)NO)cc1	N28	4-[[[4-(aminomethyl)phenyl]carbamoyl-(4-oxidanylbutyl)amino]methyl]-~{n}-oxidanyl-benzamide
CCC(=O)Nc1cc(C)on1	N29	~{n}-(5-methyl-1,2-oxazol-3-yl)propanamide
CN1C(=O)N(C2CCN(CCCN3C=NC=C(C3=O)c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)CC2)c6cc(Cl)ccc16	N2A	n-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1h-benzimidazol-1-yl)piperidin-1-yl]propyl}-6-oxo-1,6-dihydropyrimidin-5-yl)benzyl]-4-fluorobenzamide
CCc1ccccc1	N2B	ethylbenzene
CN[C@@H](CSC)C(O)=O	N2C	n,s-dimethylcysteine
CN1C(=O)N(C2CCN(CCCN3N=C(C=CC3=O)c4ccc(Cl)c(CNC(=O)c5ccccc5)c4)CC2)c6cc(Cl)ccc16	N2D	n-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1h-benzimidazol-1-yl)piperidin-1-yl]propyl}-6-oxo-1,6-dihydropyridazin-3-yl)benzyl]benzamide
Cc1oc(c(C)n1)C(=O)Nc2ccc(F)c(c2)c3nn4cc(cnc4n3)c5ncccc5C	N2E	~{n}-[4-fluoranyl-3-[6-(3-methylpyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
Cc1ccc(cc1)[S](=O)(=O)c2oc(cc2)[N+]([O-])=O	N2F	2-[(4-methylphenyl)sulfonyl]-5-nitrofuran
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)NCc4cccc5ccccc45	N2G	2'-deoxy-n-(naphthalen-1-ylmethyl)guanosine 5'-(dihydrogen phosphate)
NCCCCNC(O)O	N2H	(4-azanylbutylamino)methanediol
C=Nc1ccc2ccccc2c1	N2I	n-(naphthalen-2-yl)methanimine
CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](N[S](N)(=O)=O)[C@@H]3C1)C(=C)c4ccccc4	N2J	n-[(1s,3ar,6ar)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]sulfuric diamide
CCN(CC)CCN[S](=O)(=O)Cc1ccc(cc1)C(F)(F)F	N2K	~{n}-[2-(diethylamino)ethyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
[O-][N+](=O)c1cc(ccc1NCC2CCOCC2)[S](=O)(=O)NC(=O)c3ccc(cc3Oc4cnc5[nH]ccc5c4)N6CCC7(CC6)CC(C7)N8CCC[C@H]8c9ccccc9C%10CC%10	N2L	4-[2-[(2~{s})-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-~{n}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{h}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
Nc1cccc2cc(ccc12)[S](O)(=O)=O	N2M	5-amino-naphtalene-2-monosulfonate
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](NC(=O)CC[C@H]4N|[Pt](|NC4)(Cl)Cl)c5cc6OCOc6cc25	N2N	dichloro{4,5-di(amino-kappan)-n-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2h-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
[O-][N+]#N	N2O	nitrous oxide
NCCCCCN	N2P	pentane-1,5-diamine
Cc1oc(cc1)c2[nH]ncc2	N2Q	(5p)-5-(5-methylfuran-2-yl)-1h-pyrazole
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](NC(=O)CC[C@@H]4N|[Pt](|NC4)(Cl)Cl)c5cc6OCOc6cc25	N2R	dichloro{4,5-di(amino-kappan)-n-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2h-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
COc1cc(cc(OC)c1O)[C@H]2[C@H]3[C@H](COC3=O)[C@H](NC(=O)CC[C@@H]4N|[Pt](|NC4)Cl)c5cc6OCOc6cc25	N2S	chloro{4,5-di(amino-kappan)-n-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2h-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
CN(C1CCNCC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(F)ccc4F	N2T	(2s)-4-(2,5-difluorophenyl)-n-methyl-2-phenyl-n-piperidin-4-yl-2,5-dihydro-1h-pyrrole-1-carboxamide
CCOC(=O)C1=CC[C@](N[C@@H]1C(=O)OC(C)(C)C)(C(=O)OC)c2cc3ccccc3n2C	N2U	o2-tert-butyl o3-ethyl o6-methyl (2s,6r)-6-(1-methylindol-2-yl)-2,5-dihydro-1h-pyridine-2,3,6-tricarboxylate
CC[C@H](N1Cc2cc3O[C@H](COc3cc2C[C@H]1C(=O)N[C@@H](Cc4ccc(cc4)c5ccnc(C)c5C)C(O)=O)c6ccc(OCc7ccc(Cl)c(Cl)c7)cc6)c8ccccc8	N2V	n-{(3s,8s)-3-{4-[(3,4-dichlorophenyl)methoxy]phenyl}-7-[(1s)-1-phenylpropyl]-2,3,6,7,8,9-hexahydro[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl}-4-(2,3-dimethylpyridin-4-yl)-l-phenylalanine
COc1cc(cc(OC)c1O)[C@H]2[C@H]3[C@H](COC3=O)[C@H](NC(=O)CC[C@H]4N|[Pt](|NC4)Cl)c5cc6OCOc6cc25	N2W	chloro{4,5-di(amino-kappan)-n-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2h-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
CCOc1ccccc1CN2C(=O)[C@@H](O)c3cc(Br)ccc23	N2X	(3s)-5-bromo-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-1,3-dihydro-2h-indol-2-one
Clc1ccc(CN2CCNC2=N)cn1	N2Y	(2z)-1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-imine
Clc1ccccc1c2[nH]cnn2	N2Z	3-(2-chlorophenyl)-4~{h}-1,2,4-triazole
NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)[C@@H]1O	N30	(1r,2r,3s,4r,6s)-4,6-diamino-2-[(5-amino-5-deoxy-beta-d-ribofuranosyl)oxy]-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-d-glucopyranoside
C[C@]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[C@@H]3C[C@@H]4CC[C@]3(CC4=C)C=CC1=O	N32	2,4-dihydroxy-3-({3-[(2s,4as,8s,8ar)-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2h-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid
N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OCO[C@@H]3[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]3O)[C@H]2N)[C@H](O)[C@H]1O	N33	(2s,3r,4r,5s,6r)-3-amino-4-({[(2s,3r,4r,5s,6r)-3-amino-2-{[(1r,2r,3s,4r,6s)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-4-yl]oxy}methoxy)-6-(hydroxymethyl)tetrahydro-2h-pyran-2,5-diol
CC(C)(C)CCN1N2CCC[C@H]2C(=C(C1=O)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O	N34	n-{3-[1-(3,3-dimethyl-butyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro-1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide
CC(C)CCN1N=C(N2CCCC2)C(=C(C1=O)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O	N35	n-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2h-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
CCOc1cc(C=O)ccc1O	N36	3-ethoxy-4-hydroxybenzaldehyde
N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C#Cc4cccc(c4)C(N)=O)C(O)=O	N37	9-{9-amino-6-[(3-carbamoylphenyl)ethynyl]-5,6,7,8,9-pentadeoxy-d-glycero-alpha-l-talo-decofuranuronosyl}-9h-purin-6-amine
COc1ccc(OCCC[S](=O)(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)cc1	N38	3-cyclohexyl-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-n~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-l-alaninamide
CCOC(=O)C1=CC[C@](N([C@@H]1C(=O)OC(C)(C)C)[S](=O)(=O)c2ccc(C)cc2)(C(=O)OC)c3cc4ccccc4n3C	N39	o1-tert-butyl o2-ethyl o5-methyl (e,5r)-5-(1-methylindol-2-yl)-5-[(4-methylphenyl)sulfonylamino]pent-2-ene-1,2,5-tricarboxylate
C[C@]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[C@@H]3C[C@@H]4C[C@@H](O)[C@]3(CC4=C)C=CC1=O	N3A	2,4-dihydroxy-3-({3-[(2r,4ar,8s,8ar,9r)-9-hydroxy-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2h-2,4a-ethanonap hthalen-8-yl]propanoyl}amino)benzoic acid
[O-][N+](=O)c1cc(ccc1NCCSc2ccccc2)[S](=O)(=O)NC(=O)c3ccc(cc3)c4ccc(F)cc4	N3B	n-[(4'-fluoro-1,1'-biphenyl-4-yl)carbonyl]-3-nitro-4-{[2-(phenylsulfanyl)ethyl]amino}benzenesulfonamide
CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6	N3C	4-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-n-{[4-({(1r)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl}amino)-3-nitrophenyl]sulfonyl}benzamide
CNCCCN	N3D	n-methylpropane-1,3-diamine
OC[C@H]1O[C@H]([C@@H](O)[C@@H]1N2CC[C@H](CC2)C(O)=O)N3C=CC(=O)NC3=O	N3E	1-[3-(4-carboxypiperidin-1-yl)-3-deoxy-beta-d-arabinofuranosyl]pyrimidine-2,4(1h,3h)-dione
Nc1ccccc1Nc2ccc(cc2)C(=O)c3ccccc3	N3F	{4-[(2-aminophenyl)amino]phenyl}(phenyl)methanone
Nc1ncnc2n(CCCCN[S](=O)(=O)NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cnc12	N3G	n-{[4-(6-amino-9h-purin-9-yl)butyl]sulfamoyl}-5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanamide
CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(N[S](C)(=O)=O)cc3[S](=O)(=O)N2)O)c4sccc4	N3H	n-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2h-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1	N3I	2-(3-chloro-5-methoxyphenyl)-n-(4-methylpyridin-3-yl)acetamide
CC1(C)[C@H]2C[C@]34CCCN3C[C@@]2(Cc5c1[nH]c6ccccc56)NC4=O	N3L	penicimutamide e 
CC(=O)Nc1cccc(N)c1	N3M	n-(3-aminophenyl)acetamide
CCC(=O)Nc1cnc2onc(C)c2c1	N3O	~{n}-(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)propanamide
O[P](O)(=O)Oc1cc2ccccc2cc1C(=O)Nc3ccc(Cl)cc3	N3P	n-(4-chlorophenyl)-3-(phosphonooxy)naphthalene-2-carboxamide
OCCN(CCO)c1cc(Cl)c(c(Cl)c1)c2[nH]cnn2	N3Q	2-[[3,5-bis(chloranyl)-4-(4~{h}-1,2,4-triazol-3-yl)phenyl]-(2-hydroxyethyl)amino]ethanol
COc1ccccc1OCCNC(=O)C2=CC(=O)Nc3cccc(F)c23	N3R	5-fluoro-n-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
Cc1cc(N)c(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)([O-])=O)c2C)cn1	N3T	3'-deazo-thiamin diphosphate
OCC(=O)[C@H](O)[C@@H](O)CO[P](O)(O)=O	N3U	l-xylulose-5-phosphate
Nc1cccc(c1Cl)c2[nH]cnn2	N3W	2-chloranyl-3-(4~{h}-1,2,4-triazol-3-yl)aniline
CCC(=O)NCc1ccc2cnn(C)c2c1	N3X	~{n}-[(1-methylindazol-6-yl)methyl]propanamide
COc1cc2CC[C@H](NC(C)=O)c3cc4OCC(=C)c4cc3c2c(OC)c1OC	N3Z	~{n}-[(10~{s})-3,4,5-trimethoxy-16-methylidene-14-oxatetracyclo[9.7.0.0^{2,7}.0^{13,17}]octadeca-1(18),2,4,6,11,13(17)-hexaen-10-yl]ethanamide
CCCCCCCC[S](=O)(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	N40	3-cyclohexyl-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-n~2~-(octylsulfonyl)-l-alaninamide
NC(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1	N41	4-(6-cyclohexylmethoxy-9h-purin-2-ylamino)--benzamide
CN1C=C(C=C(Nc2ccc(C(=O)N3CCOCC3)c(NC(=O)C=C)c2)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C	N42	n-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide
COc1ccccc1OCCNC(=O)C2=CC(=O)Nc3cccc(OC)c23	N43	5-methoxy-n-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
[O-]C(=O)c1c(CN(CC=C)Cc2ccccc2C(=O)NCc3ccccc3)ccc4OCOc14	N44	5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}methyl)-1,3-benzodioxole-4-carboxylate
CC1=C2N(C(=O)C(=C1)Nc3cc(N)ncn3)C4(CCCCC4)NC2=O	N45	6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2'h-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione
CC(=O)C(=O)[C@H](O)CO[P](O)(O)=O	N46	(2r)-2-hydroxy-3,4-dioxopentyl dihydrogen phosphate
CNc1cc(C)nc(Nc2ccc(OC)c(OCCCN3CCCC3)c2)n1	N47	n~2~-{4-methoxy-3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-n~4~,6-dimethylpyrimidine-2,4-diamine
COc1cc2N(C)C(=O)C=C(C)c2cc1N[S](=O)(=O)c3ccc(cc3)C#N	N48	4-cyano-n-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide
CC[S](=O)(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(c1)C3=CN(C)C(=O)c4ccccc34	N49	n-[4-(4-chlorophenoxy)-3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide
NC(=N)c1ccc(Oc2ccc(N[S](=O)(=O)c3ccc4ccccc4c3)c(Oc5ccc(cc5)C(N)=N)n2)cc1	N4A	4,4'-[{3-[(naphthalen-2-ylsulfonyl)amino]pyridine-2,6-diyl}bis(oxy)]dibenzenecarboximidamide
CCCCc1ccccc1	N4B	n-butylbenzene
N[C@@H]1CC[C@H](CC1)NC(=O)c2cc(Oc3ccc(cc3)C(N)=N)nc(Oc4ccc(cc4)C(N)=N)c2	N4C	n-(trans-4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide
CNC(=O)c1ccc(C)c(Nc2ncnc3n(ncc23)c4ccccc4)c1	N4D	n,4-dimethyl-3-[(1-phenyl-1h-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
CCOc1ccc(NC(C)=O)cc1	N4E	n-(4-ethoxyphenyl)acetamide
CCC(=O)N1CCc2ncsc2C1	N4F	1-(6,7-dihydro-4~{h}-[1,3]thiazolo[5,4-c]pyridin-5-yl)propan-1-one
NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[C@H]3CNC[C@@H]3NCc4cccc(O)c4	N4I	4-({(3s,4s)-4-[(3-hydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
Cn1c2ccsc2cc1c3nc(cn3CCOc4ccc(OC5CCNCC5)cc4)C6CCC6	N4K	5-[4-cyclobutyl-1-[2-(4-piperidin-4-yloxyphenoxy)ethyl]imidazol-2-yl]-4-methyl-thieno[3,2-b]pyrrole
COc1ccccc1OCCNC(=O)C2=CC(=O)Nc3cccc(C)c23	N4L	n-[2-(2-methoxyphenoxy)ethyl]-5-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
C[C@@H](Nc1ccc(C[C@H](O)[C@@H](O)[C@H](O)CO[C@H]2O[C@H](CO[P](O)(=O)O[C@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)[C@@H]3NC4=C(N[C@H]3C)NC(=NC4=O)N	N4M	1-[4-({(1r)-1-[(6s,7s)-2-amino-7-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-1-deoxy-5-o-{5-o-[(r)-{[(1r)-1,3-dicarboxypropyl]oxy}(hydroxy)phosphoryl]-alpha-d-ribofuranosyl}-d-xylitol
OC(=O)c1cccc(Nc2scc(n2)c3ccccn3)c1	N4N	3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]benzoic acid
CC(=O)[C@H](O)CO[P](O)(O)=O	N4O	(2r)-2-hydroxy-3-oxobutyl dihydrogen phosphate
NCCCCN(CCCN)CCCN	N4P	n,n-bis(3-aminopropyl)butane-1,4-diamine
COc1ccc(cc1)c2cn3cc(ccc3n2)c4cc(OC)cc(OC)c4	N4Q	6-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine
CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc2ccccc2	N4R	nexturastat a
NCCCNCCCCNCCCNC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	N4S	n-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2'-deoxycytidine 5'-(dihydrogen phosphate)
N[C@@H](C1CC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(F)ccc4F	N4T	(1s)-1-cyclopropyl-2-[(2s)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1h-pyrrol-1-yl]-2-oxoethanamine
CCC(=O)Nc1cnc(C)nc1	N4U	~{n}-(2-methylpyrimidin-5-yl)propanamide
C[S](=O)(=O)c1ccc(N[C@@H](c2cccc(Cl)c2)c3ccccn3)c(Nc4ncccn4)c1	N4W	~{n}1-[(~{s})-(3-chlorophenyl)-pyridin-2-yl-methyl]-4-methylsulfonyl-~{n}2-pyrimidin-2-yl-benzene-1,2-diamine
CC1(C)CN(C(N)=O)c2ccccc2N1Cc3ccccc3	N4X	3,3-dimethyl-4-(phenylmethyl)-2~{h}-quinoxaline-1-carboxamide
COc1nc(Nc2cc(ccc2N[C@@H](c3cccc4OC(F)(F)Oc34)c5ncccc5Cl)[S](C)(=O)=O)nc(n1)N6CCNCC6	N4Z	~{n}1-[(~{s})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]-~{n}2-(4-methoxy-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-methylsulfonyl-benzene-1,2-diamine
COc1nc(OC)c(C)c(C=C(CO)CO)n1	N50	2-[(2,6-dimethoxy-5-methylpyrimidin-4-yl)methylidene]propane-1,3-diol
CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc2cccc(Nc3cc(ncn3)c4c[nH]c5ccccc45)c2	N51	4-{[(2e)-4-(dimethylamino)but-2-enoyl]amino}-n-(3-{[6-(1h-indol-3-yl)pyrimidin-4-yl]amino}phenyl)benzamide
CC(=O)[C@@](O)(CO[P](O)(O)=O)C(O)O	N52	(2r)-2-(dihydroxymethyl)-2-hydroxy-3-oxobutyl dihydrogen phosphate
CN1CCN([C@H](C1)Cc2ccccc2)C(=O)N3Cc4c([nH]nc4C3(C)C)NC(=O)c5cccc(Oc6ccccc6)c5	N53	n-[6,6-dimethyl-5-[(2s)-4-methyl-2-(phenylmethyl)piperazin-1-yl]carbonyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-3-phenoxy-benzamide
Oc1ccc(cc1Cl)c2ccc(cc2)[C@@H](C=C)n3ccnc3	N55	2-chloranyl-4-[4-[(1~{r})-1-imidazol-1-ylprop-2-enyl]phenyl]phenol
Clc1cc(Cl)cc(CN[C@H]2CCCN(C2)c3[nH]c4ccc(Cl)nc4n3)c1	N56	(3s)-1-(5-chloro-1h-imidazo[4,5-b]pyridin-2-yl)-n-[(3,5-dichlorophenyl)methyl]piperidin-3-amine
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	N57	(2s,3s,4r)-2-amino-3,4-dihydroxyoctadecyl alpha-d-galactopyranoside
Cn1nc(cc1NC(=O)Nc2ccc(Sc3ccncc3)cc2)C(C)(C)C	N58	1-(3-tert-butyl-1-methyl-1h-pyrazol-5-yl)-3-[4-(pyridin-4-ylsulfanyl)phenyl]urea
OC(=O)c1ccc(N2CCN(CC2)c3cccc(Cl)c3)c(N[S](=O)(=O)c4cccc(F)c4)c1	N59	4-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid
NCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	N5A	5'-n-[(2-amino)ethyl carboxamido] adenosine
O=C(Nc1[nH]nc(c1)C2CC2)c3ccccc3	N5B	n-(5-cyclopropyl-1h-pyrazol-3-yl)benzamide
NC1=NC(=O)N(C=C1[N+]([O-])=O)[C@@H]2O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O	N5C	5-nitrocytidine 5'-(tetrahydrogen triphosphate)
Cc1onc(NC(=O)Nc2cnn(CC(=O)NC3CC3)c2)c1	N5D	n-cyclopropyl-2-(4-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}-1h-pyrazol-1-yl)acetamide
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCCC(O)=O)C(O)=O)c1O	N5F	(2s)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanedioic acid
N[C@H]1N[C@H](O)[C@@H]2[C@@H](NC[C@H](CN[C@@H]3CC[C@H](CC3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2CO[P](O)(O)=O)N1	N5G	n-({trans-4-[({(2r,4r,4as,6s,8as)-2-amino-4-hydroxy-5-[(phosphonooxy)methyl]decahydropteridin-6-yl}methyl)amino]cyclohexyl}carbonyl)-l-glutamic acid
C[C@@H](C/C=C/C=C/CCC(=C)C[C@@H](C)C\C(C)=C\C(O)=O)CC(=O)C[C@@H](O)CNC(=O)[C@H](C)[C@@H](C)OC(N)=O	N5H	(2~{e},5~{r},10~{e},12~{e},15~{s},19~{r})-20-[[(2~{r},3~{r})-3-aminocarbonyloxy-2-methyl-butanoyl]amino]-3,5,15-trimethyl-7-methylidene-19-oxidanyl-17-oxidanylidene-icosa-2,10,12-trienoic acid
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2ccc3cc(ccc23)[N+]([O-])=O	N5I	1-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-5-nitro-1h-indole
O=C1NC=Nc2cnccc12	N5J	3h-pyrido[3,4-d]pyrimidin-4-one
COc1nc(N)nc(Nc2cc(ccc2N[C@@H](c3cccc4OC(F)(F)Oc34)c5ncccc5Cl)[S](N)(=O)=O)n1	N5K	3-[(4-azanyl-6-methoxy-1,3,5-triazin-2-yl)amino]-4-[[(~{s})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]amino]benzenesulfonamide
Cc1c(N)cncc1NC(=O)Cc2cccc(Cl)c2	N5L	n-(5-amino-4-methylpyridin-3-yl)-2-(3-chlorophenyl)acetamide
NC1=NC(=O)N(C=C1[N+]([O-])=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	N5M	5-nitrocytidine 5'-(dihydrogen phosphate)
NC(=N)N1CCC[C@@H](CNC(=O)C[C@H](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)C4CC4)C1	N5N	2-[[(2s)-4-[[(3s)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl]-cyclopropyl-amino]ethanoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCCO	N5O	5'-n-(2-hydroxyl)ethyl carboxyamido adenosine
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2ccc3cc(ccc23)[N+]([O-])=O	N5P	1-{2-deoxy-5-o-[(r)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-d-erythro-pentofuranosyl}-5-nitro-1h-indole
OC(=O)c1ccc(Nc2scc(n2)c3ccc4ccccc4c3)cc1O	N5Q	4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxidanyl-benzoic acid
O[S](=O)(=O)c1cccc2cccc(Nc3ccc(Cl)cc3)c12	N5R	8-(4-chloroanilino)naphthalene-1-sulfonic acid
Cc1onc(NC(=O)NCC[C@](O)(c2oc(C)cc2)C(F)(F)F)c1	N5S	n-(5-methyl-1,2-oxazol-3-yl)-n'-[(3s)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]urea
CN(C)C(=O)N1CC(=C[C@H]1c2ccccc2)c3cc(F)ccc3F	N5T	(2s)-4-(2,5-difluorophenyl)-n,n-dimethyl-2-phenyl-2,5-dihydro-1h-pyrrole-1-carboxamide
CCC(=O)N1CCCC[C@@H]1c2cncn2C	N5U	1-[(2~{r})-2-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one
CCNC(=O)Nc1sccn1	N5V	n-ethyl-n'-1,3-thiazol-2-ylurea
FC(F)(F)c1ccc(cc1)c2ccc(Cn3ccnc3)cc2	N5W	1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole
Cc1ccc(C)c(c1)N2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(Cl)cc4)C(O)=O	N5X	3-[(4-chlorophenyl)carbonylamino]-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid
CN(C(=O)c1ccccc1)C2=C(N)N(Cc3ccccc3)C(=O)NC2=O	N5Y	n-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-n-methylbenzamide
Fc1ccc(cc1)c2ccc(\C=C\Cn3ccnc3)cc2	N5Z	1-[(~{e})-3-[4-(4-fluorophenyl)phenyl]prop-2-enyl]imidazole
CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2c3ccccc13	N60	2,2-dimethyl-n-[(7s)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-n'-(2,2,3,3,3-pentafluoropropyl)propanediamide
Cn1nc(cc1NC(=O)Nc2ccc(Oc3ccncc3)cc2)C(C)(C)C	N61	1-(3-tert-butyl-1-methyl-1h-pyrazol-5-yl)-3-[4-(pyridin-4-yloxy)phenyl]urea
OC[C@H]1O[C@@H](CNC(=O)c2ccc(F)c3ccccc23)[C@H](O)[C@@H](OCC4=Cc5c(F)c(F)ccc5OC4=O)[C@H]1O	N62	~{n}-[[(2~{s},3~{s},4~{r},5~{s},6~{r})-4-[[5,6-bis(fluoranyl)-2-oxidanylidene-chromen-3-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]methyl]-4-fluoranyl-naphthalene-1-carboxamide
CC(C)C[C@H](NC(=O)OCc1cccc(c1)C(F)(F)F)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	N63	(1s,2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]-2-{[n-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-l-leucyl]amino}propane-1-sulfonic acid
Cc1onc(NC(=O)NCCCN2CCN(CC2)c3ccccc3)c1	N64	n-(5-methyl-1,2-oxazol-3-yl)-n'-[3-(4-phenylpiperazin-1-yl)propyl]urea
CCCC(C)=NCCCC[C@H](N)C(O)=O	N65	(2~{s})-2-azanyl-6-[(~{e})-pentan-2-ylideneamino]hexanal
CCc1cccc(CC)c1NC(=O)c2ccn3c2CCc4cnc(Nc5ccc(cc5OC)N6CCN(C)CC6)nc34	N66	~{n}-(2,6-diethylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CN[S](=O)(=O)c1sc(CNC(=O)Nc2cc(C)on2)cc1	N67	n-methyl-5-({[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}methyl)thiophene-2-sulfonamide
NCCCCCCO[P](O)(O)=O	N68	6-aminohexyl dihydrogen phosphate
CC(C)c1[nH]c2nc(N)nc(OCC3CCCCC3)c2n1	N69	6-(cyclohexylmethoxy)-8-isopropyl-9h-purin-2-amine
CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3	N6A	n-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-n-methylbenzenesulfonamide
OC[C@H]1O[C@@H](CNC(=O)c2ccc(F)c3ccccc23)[C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5cc(F)c(F)c(F)c5	N6B	4-fluoranyl-~{n}-[[(2~{s},3~{r},4~{r},5~{r},6~{r})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]methyl]naphthalene-1-carboxamide
CCCCCC[N+]([O-])=O	N6C	1-nitrohexane
COCc1cccc(NC(=O)Nc2cc(C)on2)c1	N6D	n-[3-(methoxymethyl)phenyl]-n'-(5-methyl-1,2-oxazol-3-yl)urea
CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	N6E	n6-methyladenosine 5'-triphosphate
C[C@H](C(=O)Nc1cnccc1NC(C)=O)c2cccc(Cl)c2	N6F	(2s)-n-(4-acetamidopyridin-3-yl)-2-(3-chlorophenyl)propanamide
Nc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1	N6G	((2r,3s,4r,5s)-5-(2,6-diamino-9h-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methyl dihydrogen phosphate
COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N4CCOC(C)(C)C4	N6H	[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-(2,2-dimethylmorpholin-4-yl)methanone
Cc1cc(cc2[nH]c(nc12)C3=C(NC[C@@H](O)c4cccc(Cl)c4)C=CNC3=O)N5CCOCC5	N6I	(3m)-4-{[(2s)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1h-benzimidazol-2-yl]pyridin-2(1h)-one
Cc1onc(NC(=O)Nc2cnn(Cc3cn4ccccc4n3)c2)c1	N6J	n-{1-[(imidazo[1,2-a]pyridin-2-yl)methyl]-1h-pyrazol-4-yl}-n'-(5-methyl-1,2-oxazol-3-yl)urea
CC[S](=O)(=O)NCc1ccc2[nH]ncc2c1	N6K	~{n}-(1~{h}-indazol-5-ylmethyl)ethanesulfonamide
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3Cl	N6L	d-phenylalanyl-n-(2,5-dichlorobenzyl)-l-prolinamide
CNc1ncnc2[nH]cnc12	N6M	n-methyl-9h-purin-6-amine
Brc1cccc(c1)C2=NNC(=S)N2	N6N	3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione
NC(=O)C[C@H](NC(=O)c1c[nH]nc1c2ccccc2F)c3cccc(Cl)c3	N6O	(3p)-n-[(1s)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-(2-fluorophenyl)-1h-pyrazole-4-carboxamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c2ncnc3c4ccc5ccccc5c4	N6P	6-(naphthalen-2-yl)-9-(5-o-phosphono-beta-d-ribofuranosyl)-9h-purine
CC(C)CCCC(=C)C=C	N6Q	7-methyl-3-methylidene-oct-1-ene
C[C@H](Cc1ccccc1)Nc2ncnc3n(cnc23)[C@@H]4O[C@H]5CO[P@](O)(=O)O[C@@H]5[C@H]4O	N6R	(2r)-n6-(1-methyl-2-phenylethyl)adenosine-3',5'-cyclic monophosphate
C[C@@H](Cc1ccccc1)Nc2ncnc3n(cnc23)[C@@H]4O[C@H]5CO[P@@](O)(=O)O[C@@H]5[C@H]4O	N6S	(2s)-n6-(1-methyl-2-phenylethyl)adenosine-3',5'-cyclic monophosphate
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)C[P](O)(=O)N[P](O)(O)=O)O2)C(=O)NC1=O	N6T	2'-deoxy-5'-o-[(s)-hydroxy{[(s)-hydroxy(phosphonoamino)phosphoryl]methyl}phosphoryl]-3,4-dihydrothymidine
CC[S](=O)(=O)Nc1ccnc2[nH]ccc12	N6U	~{n}-(1~{h}-pyrrolo[2,3-b]pyridin-4-yl)ethanesulfonamide
CCN(CC)CCn1ccc2cc(NC(=O)Nc3cc(C)on3)ccc12	N6V	n-{1-[2-(diethylamino)ethyl]-1h-indol-5-yl}-n'-(5-methyl-1,2-oxazol-3-yl)urea
NC(=O)N1c2ccccc2C=Cc3ccccc13	N6W	benzo[b][1]benzazepine-11-carboxamide
Cc1c(N)cncc1NC(=O)Cc2cccc(c2)C#N	N6X	n-(5-amino-4-methylpyridin-3-yl)-2-(3-cyanophenyl)acetamide
Nc1cccc(c1)c2cccnc2	N6Y	3-(pyridin-3-yl)aniline
CCC(=O)N(C)CCOc1c(N)ncnc1c2cc(F)cc(NC(=O)c3ccc(cc3F)C4CC4)c2C	N6Z	~{n}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide
Cc1cc(Nc2ccc(O)cc2)nc(Nc3ccc(O)cc3)n1	N70	4-[[2-[(4-hydroxyphenyl)amino]-6-methyl-pyrimidin-4-yl]amino]phenol
Cc1onc(NC(=O)NCC[S](=O)(=O)c2ccccc2)c1	N71	n-(5-methyl-1,2-oxazol-3-yl)-n'-[2-(phenylsulfonyl)ethyl]urea
OC[C@H](O)[C@@H](O)[C@@H](O)C(=O)CN[C@H](CCC(O)=O)C(O)=O	N72	(2~{r})-2-[[(3~{r},4~{r},5~{s})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid
CC(C)ON([C@H](C(C)C)C(=O)N=O)[S](=O)(=O)c1ccc(cc1)c2ccccc2	N73	(2~{r})-3-methyl-~{n}-oxidanylidene-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butanamide
Cc1onc(NC(=O)Nc2cnn(Cc3ccccc3)c2)c1	N74	n-(1-benzyl-1h-pyrazol-4-yl)-n'-(5-methyl-1,2-oxazol-3-yl)urea
OC(=O)c1cc2c(oc(c3ccc(OCC(=O)NC4CC4)cc3)c2C#Cc5cccc(Cl)c5)cc1O	N75	3-[(3-chlorophenyl)ethynyl]-2-{4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl}-6-hydroxy-1-benzofuran-5-carboxylic acid
N[S](=O)(=O)c1cccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)c1	N76	3-(6-cyclohexylmethoxy-9h-purin-2-ylamino)-benzenesulfonamide
ONc1cc(cc2c1sc(C(=O)NCc3cccnc3)[n+]2[O-])C(F)(F)F	N77	7-(hydroxyamino)-n-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide
CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23	N78	~{n}-[5-[4-[[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]amino]-7~{h}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethyloxy)phenyl]propanamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[B-]5(OCc6ccccc56)O[C@@H]34	N79	[(1s,5r,6r,8r)-6-(6-aminopurin-9-yl)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate
N[S](=O)(=O)c1ccc(NC(=O)NCCCCO)cc1	N7A	4-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4ccc5n(Cc6ccccc6)ncc5c4)c23	N7B	~{n}-[2-(2-hydroxyethyloxy)-5-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{h}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
Cn1cnc2c(NC(=O)C=C)cccc12	N7C	~{n}-(1-methylbenzimidazol-4-yl)prop-2-enamide
N[S](=O)(=O)c1cccc(NC(=O)NCCCCO)c1	N7D	3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
COCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	N7E	n~3~-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-n-(5-methoxypentyl)-beta-alaninamide
N[C@H]1CCCN(C1)c2n(Cc3ccccc3)c4C(=O)N(Cc5ccnc6ccccc56)C=Nc4c2C#N	N7F	6-[(3s)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-4-ylmethyl)-4,5-dihydro-3h-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
COCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C	N7G	(2r)-2-hydroxy-n-{3-[(5-methoxypentyl)amino]-3-oxopropyl}-3,3-dimethylbutanamide
Cc1c2C=C3C(=C(C)C4=[N@@+]3[Fe@@]56n2c(C=C7C(=C(CCC([O-])=O)C(=[N@@+]57)C=C8[N@]6C(=C4[N+]([O-])=O)C(=C8CCC([O-])=O)C)C)c1C=C)C=C	N7H	delta-meso nitroheme
COc1cc(\C=C\CO)ccc1O	N7I	4-[(1e)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol
N[S](=O)(=O)c1ccc2OC(\Nc2c1)=N/O	N7J	(2z)-2-(hydroxyimino)-2,3-dihydro-1,3-benzoxazole-5-sulfonamide
CCC(=O)Nc1cccc(c1)c2c[nH]c3ncnc(Nc4ccc5n(Cc6ccccc6)ncc5c4)c23	N7K	~{n}-[3-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{h}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
Cc1ccncc1NC(=O)[C@@H]2C[C@H]2CF	N7L	(1r,2r)-2-(fluoromethyl)-n-(4-methylpyridin-3-yl)cyclopropane-1-carboxamide
N[S](=O)(=O)c1ccc(NC(=O)NCCO)cc1	N7M	4-{[(2-hydroxyethyl)carbamoyl]amino}benzene-1-sulfonamide
OC[C@H](CC(O)=O)NC(=O)[C@@H]1CC[C@@H]2CCCC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N12	N7N	(3~{s})-3-[[(3~{s},6~{s},10~{a}~{s})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{h}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid
C[P](O)(=O)[C@H](C(=O)N/C=C/c1ccc(F)c(F)c1)c2csc3ccc(Cl)cc23	N7O	(s)-[(1s)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(e)-2-(3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphosphinic acid
CC(=O)N1CCC[C@H]1C(O)=O	N7P	1-acetyl-l-proline
CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23	N7Q	~{n}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{h}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethyloxy)phenyl]propanamide
Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CC[C@@H](CC3)N4C(=O)Nc5ncccc45)C(=O)N(C2)CC(F)(F)F)c1F	N7R	n-[(3r,6s)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1h-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
N[S](=O)(=O)c1ccc(O)c(NC(=O)NCCCCO)c1	N7S	4-hydroxy-3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CN[C@@H](CCC(O)=O)C(O)=O	N7T	(2~{s})-2-[[(3~{s},4~{r},5~{r})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid
O[P](O)(=O)c1ccc(Nc2n3ccccc3nc2c4ccccc4)cc1	N7U	(4-{[(4s)-2-phenylimidazo[1,2-a]pyridin-3-yl]amino}phenyl)phosphonic acid
C[C@H](N1C(=O)Oc2ccc(cc12)[S](N)(=O)=O)c3ccc(cc3)[N+]([O-])=O	N7V	3-[(1s)-1-(4-nitrophenyl)ethyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide
CCC(=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23	N7W	~{n}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{h}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethoxy]phenyl]propanamide
COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=S)O[C@H]1N2C=C(C)C(=NC2=O)N	N7X	5'-o-[(r)-hydroxy(sulfanylidene)-lambda~5~-phosphanyl]-2'-o-(2-methoxyethyl)-5-methylcytidine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@H]3O	N7Y	adenosine 3',5'-bis(trihydrogen diphosphate)
CCC(=O)Nc1cc(ccc1OCCCO)c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23	N7Z	~{n}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{h}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(3-oxidanylpropoxy)phenyl]propanamide
OC(=O)[C@@H]1CCCN1C=C	N80	1-ethenyl-l-proline
O[C@@H]([C@H](CC(O)=O)C(O)=O)C(O)=O	N81	3-carboxy-2,3-dideoxy-d-erythro-pentaric acid
CCC(=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23	N82	~{n}-[5-[4-[[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]amino]-7~{h}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethoxy]phenyl]propanamide
C=CC(=O)Nc1cccnc1	N83	~{n}-pyridin-3-ylprop-2-enamide
N[S](=O)(=O)c1ccc(O)c(NC(=O)NCc2ccncc2)c1	N84	4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sulfonamide
OC[C@H]1O[C@@H](NC(=O)NC(=O)c2[nH]c3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	N85	n-[(1h-indol-2-ylcarbonyl)carbamoyl]-beta-d-glucopyranosylamine
C=CC(=O)Nc1ccc2cccnc2c1	N86	~{n}-quinolin-7-ylprop-2-enamide
O[C@@H]1C[C@@](O)(C=C([C@H]1O)c2cccc(c2)C(=O)c3ccccc3)C(O)=O	N87	(1r,4r,5r)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid
CC(C)(C)NC(=O)C1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O	N88	(1r,4r,5r)-3-(tert-butylcarbamoyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
N[S](=O)(=O)c1ccc(O)c(NC(=O)NCCc2ccccn2)c1	N8A	4-hydroxy-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}amino)benzene-1-sulfonamide
CCCCCCCC[N+]([O-])=O	N8C	1-nitrooctane
CCCCCCCCOCCOCCOCCOCCOCCO	N8E	3,6,9,12,15-pentaoxatricosan-1-ol
O=C1CC[C@H](C[S](=O)(=O)c2ccccc2)C(=O)N1	N8F	(3~{s})-3-(phenylsulfonylmethyl)piperidine-2,6-dione
NC1=NC(=O)N(C=C1F)[C@H]2CS[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2	N8G	[[(2~{s},5~{r})-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
O[P](O)(=O)Cc1ccc(Nc2n3ccc(cc3nc2c4ccccc4)c5ccccc5)cc1	N8I	[(4-{[(4s)-2,7-diphenylimidazo[1,2-a]pyridin-3-yl]amino}phenyl)methyl]phosphonic acid
Clc1ccc([C@H]2CN(CC3CCC3)c4cc(ccc4O2)C(=O)N[S](=O)(=O)Cc5ccccc5)c(Cl)c1	N8J	(2s)-n-(benzylsulfonyl)-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-3,4-dihydro-2h-1,4-benzoxazine-6-carboxamide
CCOc1ccc(nc1)c2nnc([C@H]3C[C@@H](C3)NC(=O)c4ccccn4)n2c5ccccc5F	N8K	~{n}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide
CCC(=O)N1CCC[C@H]1c2c(C)[nH]nc2c3ccncc3	N8L	1-[(2~{s})-2-(5-methyl-3-pyridin-4-yl-1~{h}-pyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)ncnc23	N8M	5'-deoxy-5'-(dimethylamino)-8-methyladenosine
Clc1cccc(c1)N2[C@@H](SCC2=O)c3ccccn3	N8N	(2s)-3-(3-chlorophenyl)-2-(pyridin-2-yl)-1,3-thiazolidin-4-one
CN(C)c1cc(NC(=O)C=C)nc2cc(C)nn12	N8O	~{n}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-2-enamide
CC(=O)N1CCC[C@@H]1C(O)=O	N8P	n-acetyl-d-proline
S=C1NN=C(N1C[C@@H]2CCCO2)c3cccnc3	N8Q	4-[[(2~{s})-oxolan-2-yl]methyl]-3-pyridin-3-yl-1~{h}-1,2,4-triazole-5-thione
CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2	N8R	dyclonine
Cn1cc(c(C)n1)c2cc3c(N)ncnc3c(c2)C(=O)Nc4c(Cl)ccc(N[S](=O)(=O)c5ccccc5F)c4F	N8S	4-amino-n-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1h-pyrazol-4-yl)quinazoline-8-carboxamide
C(CCCCSc1c2CCCCc2nc3ccccc13)CCCNc4c5CCCCc5nc6ccccc46	N8T	n-[8-(1,2,3,4-tetrahydroacridin-9-ylthio)octyl]-1,2,3,4-tetrahydroacridin-9-amine
CC[S](=O)(=O)Nc1ccc2[nH]ncc2c1	N8U	~{n}-(1~{h}-indazol-5-yl)ethanesulfonamide
CCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O	N8V	(1s,2s,3s,6r)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
CC(=O)N[C@H]1CN2[C@H](COC2=O)[C@H](O)[C@@H]1O	N8W	~{n}-[(6~{s},7~{r},8~{s},8~{a}~{r})-7,8-bis(oxidanyl)-3-oxidanylidene-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]ethanamide
Cn1cnnc1NC(=O)Cc2cc(C)cc(C)c2	N8X	2-(3,5-dimethylphenyl)-n-(4-methyl-4h-1,2,4-triazol-3-yl)acetamide
COc1ccc2ncnc(N)c2c1	N8Y	6-methoxyquinazolin-4-amine
CCn1c(S)nnc1c2nn(C)c(C)c2Cl	N8Z	5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol
C1CN(CCN1C/C=C/c2ccccc2)C(c3ccccc3)c4ccccc4	N90	1-(diphenylmethyl)-4-[(2e)-3-phenylprop-2-en-1-yl]piperazine
Cn1cnc2cc(NC(C)=O)ccc12	N91	n-(1-methylbenzimidazol-5-yl)acetamide
OC(=O)c1ccc(Nc2scc(n2)c3ccc(Cl)cc3)cc1O	N92	4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxidanyl-benzoic acid
CN(CCNCc1cc(Cl)cc(Cl)c1)c2[nH]c3ccc(Cl)nc3n2	N93	5-chloro-n-(2-{[(3,5-dichlorophenyl)methyl]amino}ethyl)-n-methyl-3h-imidazo[4,5-b]pyridin-2-amine
Nc1ncnc2c1cccc2C(=O)Nc3c(Cl)ccc(N[S](=O)(=O)N4CCCC4)c3F	N94	4-amino-n-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide
OB(O)c1cnn(c1)c2cc(Cl)ncn2	N95	[1-(6-chloropyrimidin-4-yl)-1h-pyrazol-4-yl]boronic acid
CCC(=O)Nc1sc2COCCc2n1	N96	~{n}-(6,7-dihydro-4~{h}-pyrano[4,3-d][1,3]thiazol-2-yl)propanamide
N[C@@H]1CC[C@H](CC1)Nc2ncnc3c2scc3C(=O)Nc4c(F)c(N[S](=O)(=O)c5cc(F)ccc5F)ccc4Cl	N97	4-[(trans-4-aminocyclohexyl)amino]-n-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide
COC(=O)c1cc(nc2cc(nn12)c3ccccc3)c4ccc5OCOc5c4	N98	methyl 5-(1,3-benzodioxol-5-yl)-2-phenyl-pyrazolo[1,5-a]pyrimidine-7-carboxylate
C=CC(=O)Nc1cc2ccccn2n1	N99	~{n}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide
CCc1cccc(c1)N2N[C@@H](C[C@@H]2C[C@@H](N)C(O)=O)C(O)=O	N9A	(3s,5s)-5-[(2r)-2-amino-2-carboxyethyl]-1-(3-ethylphenyl)pyrazolidine-3-carboxylic acid
COC1=CC=C2C(=CC1=O)C(=C)Cc3cc(OC)c(OC)c(OC)c23	N9B	1,2,3,9-tetramethoxy-6-methylidene-5~{h}-cyclohepta[a]naphthalen-8-one
C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2c3ccccc13	N9C	4,4,4-tris(fluoranyl)-n-[(2s)-1-[[(7s)-5-(2-hydroxyethyl)-6-oxidanylidene-7h-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxidanylidene-propan-2-yl]butanamide
CCCc1ccc(cc1)N2N[C@H](C[C@@H]2C[C@@H](N)C(O)=O)C(O)=O	N9D	(3r,5s)-5-[(2r)-2-amino-2-carboxyethyl]-1-(4-propylphenyl)pyrazolidine-3-carboxylic acid
CC(=O)NCc1ccc2[nH]ncc2c1	N9F	~{n}-(1~{h}-indazol-5-ylmethyl)ethanamide
CN(C)C(=O)c1ccc(Nc2cc(ccn2)N3CC[C@@](C#N)(C4CC4)C3=O)nc1	N9G	6-({4-[(3s)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]pyridin-2-yl}amino)-n,n-dimethylpyridine-3-carboxamide
CCNC(=O)N1N=C(C[C@@]1(CCCN)c2ccccc2)c3cc(F)ccc3F	N9H	(5s)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-n-ethyl-5-phenyl-4,5-dihydro-1h-pyrazole-1-carboxamide
Cc1ccncc1CC(=O)Nc2cccc3CCNCc23	N9I	2-(4-methylpyridin-3-yl)-n-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetamide
ONC(=O)OCc1ccccc1	N9J	benzyl hydroxycarbamate
CN[C@@H](Cc1ccc(O)cc1)C(O)=O	N9K	(2~{s})-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid
C=CC(=O)Nc1cc(ccn1)c2ccccc2	N9L	~{n}-(4-phenylpyridin-2-yl)prop-2-enamide
OC(=O)ONC(=O)OCc1ccccc1	N9M	benzyl (carboxyoxy)carbamate
Oc1ccc(cc1)C(=O)c2ccc(O)c(O)c2O	N9N	(4-hydroxyphenyl)-[2,3,4-tris(oxidanyl)phenyl]methanone
CN(C)c1ccc2C(=O)N(CCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)C(=O)c5cccc1c25	N9O	5-[(3~{a}~{s},4~{s},6~{a}~{r})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{n}-[2-[6-(dimethylamino)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]pentanamide
N[C@@H](Cc1ccncc1)C(O)=O	N9P	3-pyridin-4-yl-l-alanine
OC(=O)CCC(=O)N[C@@H](CC(O)=O)Cc1ccc(cc1)c2cccc(Cl)c2	N9Q	4-[[(2~{r})-1-[4-(3-chlorophenyl)phenyl]-4-oxidanyl-4-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid
Cn1cc(c2cc(NC(=O)C=C)ncn2)c3ccccc13	N9R	~{n}-[6-(1-methylindol-3-yl)pyrimidin-4-yl]prop-2-enamide
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	N9S	4-o-alpha-d-glucopyranosyl-beta-d-glucopyranose
COc1cc2OC(=O)C(=Cc2cc1OC)NC(=O)[C@@H]3CCC[C@@H](C3)NCc4ccccc4	N9T	(1~{r},3~{s})-~{n}-(6,7-dimethoxy-2-oxidanylidene-chromen-3-yl)-3-[(phenylmethyl)amino]cyclohexane-1-carboxamide
CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(=NO1)c2ccc(cc2)C(N)=N)C(O)=O	N9U	roxifiban
CC[C@@H](C(O)=O)C(=O)SCCNC(=O)/C=C/NC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	N9V	5'-o-[(s)-{[(s)-[(3r)-4-({(1e)-3-[(2-{[(2s)-2-carboxybutanoyl]sulfanyl}ethyl)amino]-3-oxoprop-1-en-1-yl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
CN1CCc2n(Cc3ccc(cc3)C(=O)NO)c4ccccc4c2C1	N9W	4-[(2-methyl-3,4-dihydro-1~{h}-pyrido[4,3-b]indol-5-yl)methyl]-~{n}-oxidanyl-benzamide
C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@H](S[C@@H]2CN[C@H](C2)C(=O)Nc3ccc(cc3)C(O)=O)[C@@H]1C)C(O)=O	N9X	ertapenem
ON(C[C@@H](CC1CCCC1)C(=O)N2NCCC[C@H]2C(=O)Nc3ccccn3)C=O	N9Y	(3s)-2-{(2r)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl}-n-(pyridin-2-yl)hexahydropyridazine-3-carboxamide
Cn1cc(Nc2nc(NC3(C)CC3)c4nc(CC#N)ccc4n2)cn1	N9Z	2-[4-[(1-methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile
[Na+]	NA	sodium ion
CC(=O)c1ccc[n+](c1)[C@@H]2O[C@@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	NA0	3-acetylpyridine adenine dinucleotide phosphate
COC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@H](O)[C@@H]1O	NA1	2-acetamido-2-deoxy-6-o-methyl-alpha-d-allopyranose
[OH2-][Na+][OH2-]	NA2	sodium ion, 2 water coordinated
OC(=O)C[C@H](NC(=O)c1cncc(Br)c1)C=O	NA3	(3s)-3-{[(5-bromopyridin-3-yl)carbonyl]amino}-4-oxobutanoic acid
OC(=O)C[C@H](NC(=O)c1cncc(c1)c2ccc(cc2)C(O)=O)C=O	NA4	4-[5-(2-carboxy-1-formyl-ethylcarbamoyl)-pyridin-3-yl]-benzoic acid
[OH2-][Na+]([OH2-])([OH2-])([OH2-])[OH2-]	NA5	sodium ion, 5 waters coordinated
[OH2-][Na+]([OH2-])([OH2-])([OH2-])([OH2-])[OH2-]	NA6	sodium ion, 6 waters coordinated
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]4OC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O[P](O)(O)=O	NA7	[(2r,3r,4r,5r)-5-(6-amino-9h-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]methyl [(2r,3s,4s)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
[NH3+][C@@H](Cc1ccc2ccccc2c1)C(O)=O	NA8	(1s)-1-carboxy-2-naphthalen-2-ylethanaminium
C[C@H](N(C)C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)NCc2ccc(nc2)C(N)=N	NA9	n-(carboxymethyl)-3-cyclohexyl-d-alanyl-n-({6-[amino(imino)methyl]pyridin-3-yl}methyl)-n~2~-methyl-l-alaninamide
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@H]1O	NAA	2-acetamido-2-deoxy-beta-d-allopyranose
OC(=O)c1ccccc1N=Nc2ccc(O)c3ccccc23	NAB	2-((4'-hydroxynaphthyl)-azo)benzoic acid
CC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	NAC	3-acetyl pyridine adenine dinucleotide
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	NAD	nicotinamide-adenine-dinucleotide
CC(=O)Cc1cc[n+](cc1C(N)=O)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	NAE	nicotinamide adenine dinucleotide acetone adduct
C[N+](C)(C)c1cccc(c1)C(O)(O)C(F)(F)F	NAF	m-(n,n,n-trimethylammonio)-2,2,2-trifluoro-1,1-dihydroxyethylbenzene
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	NAG	2-acetamido-2-deoxy-beta-d-glucopyranose
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	NAH	nicotinamide-adenine-dinucleotide
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	NAI	1,4-dihydronicotinamide adenine dinucleotide
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)[nH+]cnc45)[C@@H](O)[C@H]2O	NAJ	nicotinamide-adenine-dinucleotide (acidic form)
CC(=[NH2+])C([O-])=O	NAK	amino-acrylate
N[C@@H](Cc1ccc2ccccc2c1)C(O)=O	NAL	beta-(2-naphthyl)-alanine
N[C@@H](Cc1cccc2ccccc12)C(N)=O	NAM	nam napthylaminoalanine
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	NAN	5-n-acetyl-alpha-d-neuraminic acid
[OH2-][Na+]	NAO	sodium ion, 1 water coordinated
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	NAP	nadp nicotinamide-adenine-dinucleotide phosphate
CCC(=O)[C@@H](C)c1cc[n+](cc1C(N)=O)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	NAQ	nicotinamide adenine dinucleotide 3-pentanone adduct
Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2	NAR	naringenin
O[S](=O)(=O)c1ccc2ccccc2c1	NAS	2-naphthalenesulfonic acid
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c2cccc(O)c2	NAT	ethyl 4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)(O)CCC(O)=O	NAU	4,4,6,7,8,9-hexahydroxy-5-methylcarboxamidononanoic acid
CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCC(O)=O	NAV	6,7,8,9-tetrahydroxy-5-methylcarboxamido-4-oxononanoic acid
[OH2-][Na+]([OH2-])[OH2-]	NAW	sodium ion, 3 waters coordinated
NC(=O)C1=CN([C@@H](O)CC1)[C@@H]2O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	NAX	beta-6-hydroxy-1,4,5,6-tetrhydronicotinamide adenine dinucleotide
CC(=O)N[C@H](CCC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO	NAY	6,7,8,9-tetrahydroxy-5-methylcarboxamido-2-oxononanoic acid
Cc1ccc2ccc(NC(=O)CCNCCC(=O)NCc3ccc4C=CC(=O)Nc4n3)nc2n1	NAZ	n~3~-{3-[(7-methyl-1,8-naphthyridin-2-yl)amino]-3-oxopropyl}-n~1~-[(7-oxo-7,8-dihydro-1,8-naphthyridin-2-yl)methyl]-bet a-alaninamide
Fc1ccccc1N2CCN(CC2)C(=O)C3=CC(=O)Nc4ccccc34	NB0	4-[4-(2-fluorophenyl)piperazine-1-carbonyl]quinolin-2(1h)-one
CCCC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1	NB1	(3ar,5r,6s,7r,7ar)-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydro-3ah-pyrano[3,2-d][1,3]thiazole-6,7-diol
CC(C)(C)[C@H](NC(=O)NC1(CCCCC1)C[S](=O)(=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N)C3(C)C	NB2	(1r,2s,5s)-n-{(1z,2s)-1-imino-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-n-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CCC(=O)NCc1nn(C)c2ccccc12	NB3	~{n}-[(1-methylindazol-3-yl)methyl]propanamide
Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)CO)c(F)c(n1)N3CCN4CCOC[C@@H]4C3	NB4	(2r)-2-(cyclopentylmethyl)-n'-{5-fluoro-6-[(9as)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1h)-yl]-2-methylpyrimidin-4-yl}-3-[hydroxy(hydroxymethyl)amino]propanehydrazide
CN1CC2(CC(C2)n3cc(Nc4nc(OC5(C)CC5)c6nc(c(F)cc6n4)c7cnc(C)nc7)cn3)C1	NB5	7-fluoranyl-~{n}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine
Cc1ccncc1NC(=O)Cc2cccc(Br)c2	NB6	2-(3-bromophenyl)-n-(4-methylpyridin-3-yl)acetamide
Fc1ccccc1[S](=O)(=O)NNC(=O)c2ccccc2	NB7	n'-[(2-fluorophenyl)sulfonyl]benzohydrazide
N[C@@H](CC(=O)NO)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	NB8	5'-o-[(r)-{[(2s)-2-amino-4-(hydroxyamino)-4-oxobutanoyl]oxy}(hydroxy)phosphoryl]adenosine
NC(=N)c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N3CCC(CC3)OCC(O)=O	NB9	lamifiban
CNCCCNCCCNCCC(O)O	NBA	3-[(3-{[3-(methylamino)propyl]amino}propyl)amino]propane-1,1-diol
CCCCN[S](=O)(=O)c1ccccc1	NBB	n-butyl-benzenesulfonamide
CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+]([O-])=O	NBC	s-4-nitrobutyryl-coa
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(NCc6ccccc6)ncnc45)[C@@H](O)[C@H]2O	NBD	n6-benzyl-nicotinamide-adenine-dinucleotide
O=Nc1ccccc1	NBE	nitrosobenzene
CCOc1ccc2ccccc2c1C(=O)NCB(O)O	NBF	[(2-ethoxy-1-naphthoyl)amino]methylboronic acid
CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NBG	n-acetyl-beta-d-glucopyranosylamine
CCCN(Cc1ccccc1)Cc2ccc(NC(=O)Cc3ccc(cc3)[S](=O)(=O)CC)cc2	NBH	n-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsulfonyl)phenyl]acetamide
[O-][N+](=O)c1ccccc1C(=O)Nc2ccccc2	NBI	2-nitro-n-phenylbenzamide
Fc1ccccc1[S](=O)(=O)NNC(=O)c2cccc(I)c2	NBJ	n'-[(2-fluorophenyl)sulfonyl]-3-iodobenzohydrazide
CN1CCC(CC1)n2cc(Nc3nc(OC4(C)CC4)c5nc(c(F)cc5n3)c6cnc(C)nc6)cn2	NBK	7-fluoranyl-4-(1-methylcyclopropyl)oxy-~{n}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]2CCN(C2)C#N	NBL	n2-[(benzyloxy)carbonyl]-n1-[(3s)-1-cyanopyrrolidin-3-yl]-l-leucinamide
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(SCc4ccc(cc4)[N+]([O-])=O)ncnc23	NBM	6-{[(4-nitrophenyl)methyl]sulfanyl}-9-beta-d-ribofuranosyl-9h-purine
CCCC[N+]#[C-]	NBN	n-butyl isocyanide
COc1ccc2cc(CCC(C)=O)ccc2c1	NBO	nabumetone
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4c(Br)nc5c(N)ncnc45)[C@@H](O)[C@H]2O	NBP	nicotinamide 8-bromo-adenine dinucleotide phosphate
N[C@@H](Cc1cc(N\C(COc2ccc3ccccc3c2)=C\C=O)c(O)cc1O)C(O)=O	NBQ	2-hydroxy-5-({1-[(2-naphthyloxy)methyl]-3-oxoprop-1-enyl}amino)tyrosine
CN(C)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(cc4)N(C)C)cc3)cc2)cc1	NBR	1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-n,n-dimethyl-pyridin-4-amine
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P](O)(O)=O)n2cnc3c(NCc4ccccc4)ncnc23	NBS	n6-benzyl adenosine-5'-diphosphate
CC[C@H](C)[N+]([O-])=O	NBT	(2s)-2-nitrobutane
CCCC	NBU	n-butane
CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	NBV	(2r,3r,4r,5s)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CN1CCC(CC1)n2cc(Nc3nc(OC4(C)CC4)c5nc(ccc5n3)C(=O)N(C)C)cn2	NBW	~{n},~{n}-dimethyl-4-(1-methylcyclopropyl)oxy-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[3,2-d]pyrimidine-6-carboxamide
Nc1ccc(cc1)C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	NBX	n-{[(4-aminophenyl)carbonyl]carbamoyl}-beta-d-glucopyranosylamine
OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O	NBY	n-{[(4-nitrophenyl)carbonyl]carbamoyl}-beta-d-glucopyranosylamine
[O-][N+](=O)c1ccccc1	NBZ	nitrobenzene
CN	NC	methylamine group
OC(=O)c1ccccc1NC(=O)N2CCc3ccccc23	NC0	2-[(2,3-dihydro-1h-indole-1-carbonyl)amino]benzoic acid
N[C@@H](COC(=O)[C@@H](NC(=O)Cc1sccc1)[C@@H]2NC(=C(CS2)\C=C\c3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)C([O-])=O)C([O-])=O	NC1	nitrocefin acyl-serine
N[C@@H](COC(=O)[C@@H](NC(=O)Cc1sccc1)[C@@H]2NC(=C(CS2)\C=C\c3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)C(O)=O)C(O)=O	NC2	nitrocefin acyl-serine
OC(=O)CNC(=O)NC1CCCCC1	NC3	n-[(cyclohexylamino)carbonyl]glycine
OC(=O)CCCNC(=O)NC1CCCCC1	NC4	4-{[(cyclohexylamino)carbonyl]amino}butanoic acid
CC[C@@H]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[C@@H]5CC)cc4nc3c2	NC5	3-[(2r)-2-ethylpiperidin-1-yl]-n-[6-({3-[(2s)-2-ethylpiperidin-1-yl]propanoyl}amino)acridin-3-yl]propanamide
OC(=O)CCCCCNC(=O)NC1CCCCC1	NC6	6-{[(cyclohexylamino)carbonyl]amino}hexanoic acid
OC(=O)CCCCCCNC(=O)NC1CCCCC1	NC7	7-{[(cyclohexylamino)carbonyl]amino}heptanoic acid
Nc1ccc(CN(C[C@H]2C[NH2+]CC=C(COC(=O)c3ccc(Br)cc3)C2)C(=O)Cc4ccc(N)cc4)cc1	NC8	(3r)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1h-azepinium
Nc1ccc(CN(C[C@H]2C[NH2+]CC=C(CO)C2)C(=O)Cc3ccc(N)cc3)cc1	NC9	(3r)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1h-azepinium
NC(=O)c1cccnc1	NCA	nicotinamide
C[C@@H](NC(N)=O)C(O)=O	NCB	n-carbamoyl-alanine
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]1[C@H](O)[C@H](O)CO)(O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N)C(O)=O	NCC	cytidine-5'-monophosphate-5-n-acetylneuraminic acid
NC(=O)N[C@@H](CC(O)=O)C(O)=O	NCD	n-carbamoyl-l-aspartate
O=C(CCN1CCOCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCOCC5)cc4nc3c2	NCE	3,6-bis[(3-morpholinopropionamido)] acridine
OC(=O)[C@@H](NC(=O)Cc1sccc1)[C@H]2SCCC(=N2)C(O)=O	NCF	(2r)-2-{(1r)-2-oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)c5cc6c(C=C[C@]6(O)[C@H]7COC(=O)O7)cc25	NCG	[(r)-4-((1,3-dioxolane-2-oxy)-4-(s)-yl)-4-hydroxy]-(r)-10-(2-methylamino-5-methyl-2,6-dideoxygalactopyranosyl-oxy)-(r)-11-(2-hydroxy-5-methyl-7-methoxy-1-naphthoyl-oxy)-(r)-12-s-glutathionyl-4,10,11,12-tetrahydroindacene
C[N+](C)(C)CCO[P@@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O	NCH	p-nitrophenyl-phosphocholine
CC[C@@H]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[C@H]5CC)cc4nc3c2	NCI	3,6-bis{3-[(2r)-(2-ethylpiperidino)]propionamido}acridine
C[C@@H]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[C@H]5C)cc4nc3c2	NCJ	3,6-bis{3-[(2r)-2-methylpiperidino)]propionamido}acridine
CC1CCN(CC1)CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC(C)CC5)cc4nc3c2	NCK	3,6-bis[3-(4-methylpiperidino)propionamido]acridine
C[C@@H]1CCCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC[C@@H](C)C5)cc4nc3c2)C1	NCL	3,6-bis{3-(3-[(3r)-methylpiperidino)]propionamido}acridine
O=C1C[C@H]2CC[C@@H]1C2	NCM	norcamphor
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)([O-])=O)[n+]2cccc(c2)C(O)=O	NCN	nicotinate mononucleotide
N.N.N.N.N.N.[Co+3]	NCO	cobalt hexammine(iii)
N[Pt](N)(Cl)Cl	NCP	cis-diaminodichloroplatinum
O=C(CCN1CCCCCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCCCCC5)cc4nc3c2	NCQ	3,6-bis[3-(azepan-1-yl)propionamido]acridine
Cc1ccc(O)c(c1)[N+]([O-])=O	NCR	2-nitro-p-cresol
C[NH2+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@@H]3OC(=O)[C@]4([C@@H]3c5cc6c(C=C[C@]6(O)[C@H]7COC(=O)O7)cc25)C(=O)C=Cc8c(C)cc(OC)cc48	NCS	spiro[[7-methoxy-5-methyl-1,2-dihydro-naphthalene]-3,1'-[5-hydroxy-9-[2-methylamino-2,6-dideoxygalactopyranosyl-oxy]-5-(2-oxo-[1,3]dioxolan-4-yl)-3a,5,9,9a-tetrahydro-3h-1-oxa-cyclopenta[a]-s-indacen-2-one]]
CN1CCC[C@H]1c2cccnc2	NCT	(s)-3-(1-methylpyrrolidin-2-yl)pyridine
CN1C[C@]2(CO[P](O)(O)=O)O[C@H]([C@H](O1)[C@@H]2O)N3C=C(C)C(=NC3=O)N	NCU	[(1r,5r,7r,8s)-7-(4-amino-5-methyl-2-oxopyrimidin-1(2h)-yl)-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]oct-5-yl]methyl dihydrogen phosphate
CN1C(=O)NC(=O)C(=C1CC(CO)CO)C	NCV	n-methyl-6-(1,3-dihydroxy-isobutyl)thymine
CCCCCCCCNC(=S)N1[C@H]2CO[C@@H]1[C@H](O)[C@@H](O)[C@@H]2O	NCW	(1s,2r,3s,4r,5r)-2,3,4-trihydroxy-n-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
NC(=O)c1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c3ccc(cc13)[N+]([O-])=O	NCX	1-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-5-nitro-1h-indole-3-carboxamide
CN[C@@H](CS)C(O)=O	NCY	n-methylcysteine
COc1cc(C)c2ccc(O)c(C(=O)O[C@H]3[C@H](O)C=C[C@@H]3O)c2c1	NCZ	2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carboxylic acid meso-2,5-dihydroxy-cyclopent-3-enyl ester
[Nd+3]	ND	neodymium ion
FC(F)(F)c1ccccc1C(=O)c2c[nH]c(c2)C(=O)Nc3ccc(cc3)c4scnc4	ND0	n-[4-(1,3-thiazol-5-yl)phenyl]-4-[2-(trifluoromethyl)phenyl]carbonyl-1h-pyrrole-2-carboxamide
CN(C)C(=O)\C=C/CNCCOc1ccc(cn1)/C(=C(/CC(F)(F)F)c2ccccc2)c3ccc4n[nH]c(F)c4c3	ND1	(2z)-n,n-dimethyl-4-{[2-({5-[(1z)-4,4,4-trifluoro-1-(3-fluoro-2h-indazol-5-yl)-2-phenylbut-1-en-1-yl]pyridin-2-yl}oxy)ethyl]amino}but-2-enamide
CN1CCC(CC1)n2cc(Nc3nc(OC4(C)CC4)c5nc(ccc5n3)c6cnn(C)c6)cn2	ND2	4-(1-methylcyclopropyl)oxy-~{n}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-amine
CC1(C)C(=O)[C@@H](O)[C@H](O)C[C@]1(O)C(O)=O	ND3	2,2-dimethyl-3-dehydroquinic acid
[N+]([2H])([2H])([2H])[2H]	ND4	ammonium cation with d
OC(=O)CCO\N=C\c1cc(Br)cc(Br)c1O	ND5	3-[(~{e})-[3,5-bis(bromanyl)-2-oxidanyl-phenyl]methylideneamino]oxypropanoic acid
C[C@@H](CO)c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1	ND6	6-[4-({4-[(2r)-1-hydroxypropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](N)(O)=O)[C@@H](O)[C@H]3O	ND7	5'-o-[(s)-amino(hydroxy)phosphoryl]adenosine
OC(=O)c1sc2ccccc2c1	ND8	benzothiophene 2 carboxylic acid
N[C@@H]1CC[C@](CC1)(Oc2ccccc2)C(=O)N3CC[C@H](CC3)CNC(=O)CCl	ND9	n-[[1-(4-azanyl-1-phenoxy-cyclohexyl)carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide
NCc1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	NDA	3-aminomethyl-pyridinium-adenine-dinucleotide
C[N+](C)(CCO)CCC[S](O)(=O)=O	NDB	n-(2-hydroxyethyl)-n,n-dimethyl-3-sulfopropan-1-aminium
NC(=O)c1c[n+](ccc1[C@@H]2CCCCC2=O)[C@@H]3O[C@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O	NDC	nicotinamide adenine dinucleotide cyclohexanone
OC(=O)c1ccc2cc(ccc2c1)C(O)=O	NDD	2,6-dicarboxynaphthalene
NC(=O)c1c[n+](ccc1[C@@H](O)C(=O)CO[P](O)(O)=O)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	NDE	adenosine 5'-(trihydrogen diphosphate) p'-5'-ester with 3-(aminocarbonyl)-4-(1-hydroxyl-2-oxo-3-phosphonooxy-propyl)-1-beta-d-ribofuranosylpyridinium inner salt
OC(=O)[C@@H](Cc1ccccc1)NC(=O)C(O)=O	NDF	n-(carboxycarbonyl)-d-phenylalanine
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	NDG	2-acetamido-2-deoxy-alpha-d-glucopyranose
O[C@H]1C=Cc2ccccc2[C@H]1O	NDH	(1r, 2s)-cis 1,2 dihydroxy-1,2-dihydronaphthalene
CC(=O)N1CCN(CC1)CC(=O)Nc2cnccc2C	NDI	2-(4-acetylpiperazin-1-yl)-n-(4-methylpyridin-3-yl)acetamide
CCCCNC(=S)N1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO	NDJ	(2r,3s,4r,5s)-n-butyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide
CC(C)c1ncc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1F	NDK	6-(4-{[5-fluoro-6-(propan-2-yl)pyridin-3-yl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile
Cn1c[n+](C)c2[C@H](O)N[C@H](N)Nc12	NDM	7,9-dimethylguanine
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NC2=O)[N+]([O-])=O	NDN	2'-deoxy-5-nitrouridine 5'-(dihydrogen phosphate)
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(O)ncnc45)[C@@H](O)[C@H]2O	NDO	nicotinamide-(6-deamino-6-hydroxy-adenine)-dinucleotide phosphate
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	NDP	nadph dihydro-nicotinamide-adenine-dinucleotide phosphate
COc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1	NDQ	2-[3-[(4-azanyl-2-methoxy-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C	NDR	(14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one
CC[N+](C)(C)CCC[S]([O-])(=O)=O	NDS	ethyl dimethyl ammonio propane sulfonate
Cc1ccc(cc1)[S](=O)(=O)N2N=Cc3ccccc3B2O	NDT	2-(toluene-4-sulfonyl)-2h-benzo[d][1,2,3]diazaborinin-1-ol
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C[C@H](C(=O)NC2=O)[N+]([O-])=O	NDU	2'-deoxy-5-nitrouridine 5'-monophosphate
CC1(C)S[C@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccccc2)C=O	NDV	(2s,4s)-2-[(1r)-1-{[(2r)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
NC(=O)C1=CN(C=CC1)[C@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	NDW	alpha-nadph
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)[C@H]5C=CN(C=C5C(N)=O)[C@@H]6O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]7O[C@H]([C@H](O[P](O)(O)=O)[C@@H]7O)n8cnc9c(N)ncnc89)[C@@H](O)[C@H]6O	NDX	[[(2~{r},3~{s},4~{r},5~{r})-5-[4-[(1~{s},3~{a}~{s},3~{b}~{s},5~{a}~{r},8~{s},9~{a}~{r},9~{b}~{s},11~{a}~{s})-1-(~{tert}-butylcarbamoyl)-9~{a},11~{a}-dimethyl-7-oxidanylidene-1,2,3,3~{a},3~{b},4,5,5~{a},6,8,9,9~{b},10,11-tetradecahydroindeno[5,4-f]quinolin-8-yl]-3-aminocarbonyl-4~{h}-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{r},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
O[C@@H]1C[C@@](O)(C=C([C@H](O)Cc2ccccc2)[C@H]1O)C(O)=O	NDY	(1r,4r,5r)-1,4,5-trihydroxy-3-[(1r)-1-hydroxy-2-phenyl]ethylcyclohex-2-ene-1-carboxylic acid
N[C@@H](C[C@@]1(C[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O1)C(O)=O)C(O)=O	NDZ	(2r,3ar,6r,7r,7ar)-2-[(2s)-2-amino-2-carboxyethyl]-6,7-dihydroxyhexahydro-2h-furo[3,2-b]pyran-2-carboxylic acid
O[C@@H]1[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]([C@@H]1O[P](O)(O)=O)N2C=CC(=O)NC2=O	NE0	[[(2r,3r,4r,5r)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Oc1c(Cl)cc(cc1Cl)c2ccc(Cl)c(Cl)c2Cl	NE1	2',3,3',4',5-pentachlorobiphenyl-4-ol
Oc1c(Cl)cc(cc1Cl)c2ccc(Cl)c(Cl)c2	NE2	3,3',4',5-tetrachlorobiphenyl-4-ol
Fc1cc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)ccc1C4CC4	NE3	6-{4-[(4-cyclopropyl-3-fluorophenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile
C[C@@]12CCC[C@](C)([C@H]1CC[C@@]34C[C@@H](CC[C@@H]23)C(=C)C4)C(O)=O	NE4	(8alpha,9beta,10alpha,13alpha)-kaur-16-en-18-oic acid
OC(=O)c1cc(ccc1O)N2[C@H](c3ccc(cc3)[N+]([O-])=O)C(=C(O)C2=O)C(=O)c4ccccc4	NE5	5-[(2r)-3-benzoyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-2-hydroxybenzoic acid
CCCC(/C)=C/C=C(C)/C(=O)[C@H]1C(=O)OC(=CC1=O)[C@H](C)CCCC=NC(=O)OC	NE6	methyl [(1e,5r)-5-{(3s)-3-[(2e,4e)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2h-pyran-6-yl}hexylidene]carbamate
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@@H](C)O	NE7	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-3-hydroxy-4-{({4-[(1r)-1-hydroxyethyl]phenyl}sulfonyl)[(2s)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
NC1=Nc2c(CCc3ccccc3)c4nc[nH]c4cc2C(=O)N1	NE8	6-amino-4-(2-phenylethyl)-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
ClCC(=O)NC1CC2(CCN(CC2)C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C1	NE9	2-chloranyl-n-[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-7-azaspiro[3.5]nonan-2-yl]ethanamide
NCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	NEA	5'-deoxy-5'-[2-(amino)ethylthio]adenosine
N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O	NEB	2-deoxy-d-streptamine
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	NEC	n-ethyl-5'-carboxamido adenosine
[NH3+]C[C@@H]1O[C@H](O)[C@H]([NH3+])[C@@H](O)[C@@H]1O	NED	2,6-diamino-2,6-dideoxy-alpha-d-glucopyranose
Cc1cc(Oc2cccc(Cn3ccnc3)c2)cc(C)c1Cl	NEE	1-[3-(4-chloro-3,5-dimethylphenoxy)benzyl]-1h-imidazole
OC(=O)[C@@H](NC(=O)Cc1sccc1)[C@@H]2NC(=C(CS2)\C=C\c3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)C(O)=O	NEF	nitrocefin-open form
CN(CC(O)=O)NC(=O)C[C@H](N)C[C@@H](O)CN	NEG	negamycin
CCN	NEH	ethanamine
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(I)nc23	NEI	(2s,3s,4r,5r)-5-(6-amino-2-iodo-9h-purin-9-yl)-n-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@H](C)O	NEJ	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-3-hydroxy-4-{({4-[(1s)-1-hydroxyethyl]phenyl}sulfonyl)[(2s)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
OC(=O)CCO\N=C\c1ccc(O)cc1	NEK	3-[(~{e})-(4-hydroxyphenyl)methylideneamino]oxypropanoic acid
Clc1cccc(CC(=O)Nc2cccc3[nH]ncc23)c1	NEL	2-(3-chlorophenyl)-n-(1h-indazol-4-yl)acetamide
Cn1cnc(C[C@H](N)C(O)=O)c1	NEM	ne2-methylated histidine
CCN1C(=O)CCC1=O	NEN	1-ethyl-pyrrolidine-2,5-dione
NC1=Nc2ncc(nc2C(=O)N1)[C@@H](O)[C@H](O)CO	NEO	neopterin
N[C@@H](Cc1cn(cn1)[P](O)(O)=O)C(O)=O	NEP	n1-phosphonohistidine
CCN1C(=O)C=CC1=O	NEQ	n-ethylmaleimide
CCCCCCCC\C=C/CCCCCCCCCCCCCC(O)=O	NER	(15e)-tetracos-15-enoic acid
OCC(CO)(CO)NCC[S](O)(=O)=O	NES	2-(2-hydroxy-1,1-dihydroxymethyl-ethylamino)-ethanesulfonic acid
CC[N+](CC)(CC)CC	NET	tetraethylammonium ion
NC1=Nc2ncc(nc2C(=O)N1)[C@H](O)[C@H](O)CO	NEU	l-neopterin
Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12	NEV	nevirapine
Oc1c(Cl)cc(cc1Cl)c2cc(Cl)c(O)c(Cl)c2	NEW	3,3',5,5'-tetrachlorobiphenyl-4,4'-diol
CC(=C/C=C/C=C(C)/C=C/C=C(C)/[CH]=[C@@]=[C]1C(C)(C)C[C@H](O)C[C@@]1(C)O)\C=C\C=C(C)/C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C	NEX	(1r,3r)-6-{(3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4r,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene}-1,5,5-trimethylcyclohexane-1,3-diol
Cc1ccc(CCc2c3nc[nH]c3cc4C(=O)NC(=Nc24)N)cc1	NEZ	6-amino-4-[2-(4-methylphenyl)ethyl]-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
O=C1N(CC[NH2+]CCC[NH2+]CCN2C(=O)c3cccc4cccc(C2=O)c34)C(=O)c5cccc6cccc1c56	NF	n,n'-(3,7-diazanonylene)-bis-naphthalimide
CCCCOC(=O)c1cc(O)c(O)c(O)c1	NF0	butyl 3,4,5-tris(oxidanyl)benzoate
Cc1sc(CNCCN2C(=O)c3cccc4cccc(C2=O)c34)nn1	NF1	2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1h-benzo[de]isoquinoline-1,3(2h)-dione
Cc1cc([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c(F)cc1F	NF2	(1s)-1,4-anhydro-1-(2,4-difluoro-5-methylphenyl)-5-o-phosphono-d-ribitol
CCOC(=O)\C=C/C(O)=O	NF3	(~{z})-4-ethoxy-4-oxidanylidene-but-2-enoic acid
CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@H](C)O	NF4	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-4-[(2-ethylbutyl)({4-[(1s)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
Brc1ccc(cc1)C(=O)Nc2ccc3CCNCCc3c2	NF5	4-bromo-n-(2,3,4,5-tetrahydro-1h-3-benzazepin-7-yl)benzamide
CN(C)c1ccc2C(=O)N(CCNCc3sc(C)nn3)C(=O)c4cccc1c24	NF6	6-(dimethylamino)-2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1h-benzo[de]isoquinoline-1,3(2h)-dione
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@@H](O)CO	NF7	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-4-[({4-[(1r)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
OC[C@H]1OC[C@H](F)[C@@H](O)[C@@H]1O	NF8	(2~{r},3~{s},4~{s},5~{s})-5-fluoranyl-2-(hydroxymethyl)oxane-3,4-diol
ClCC(=O)NCCC1CCN(CC1)C(=O)C2(CCOCC2)Nc3ccc(Cl)cc3	NF9	2-chloranyl-n-[2-[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]ethyl]ethanamide
N[C@@H](Cc1ccccc1)C(N)=O	NFA	phenylalanine amide
[Ni]O[Fe@](C=O)(C=O)C#N	NFB	ni-fe active center b-form
[Ni][O](=O)[Fe@](C=O)(C=O)C#N	NFC	ni-fe active center a-form
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)nc(F)nc45)[C@@H](O)[C@H]2O	NFD	nicotinamide 2-fluoro-adenine dinucleotide
OS[Fe@](S[Ni])(=C=O)=C=O	NFE	ni-fe active center
CCOc1ccc2ccccc2c1C(=O)N[C@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3	NFF	(2r,4s)-2-[(1r)-1-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OC[C@H]1O[C@@H](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[C@H](F)[C@@H](O)[C@@H]1O	NFG	2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-d-glucopyranoside
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)CN(O)C=O)C(C)(C)C	NFH	n~2~-[(2r)-2-{[formyl(hydroxy)amino]methyl}-4-methylpentanoyl]-n,3-dimethyl-l-valinamide
Cc1c(oc2ccc(NC(=O)CCC(=O)c3ccccc3)cc12)C(O)=O	NFI	3-methyl-5-[(4-oxidanylidene-4-phenyl-butanoyl)amino]-1-benzofuran-2-carboxylic acid
CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@@H](C)O	NFJ	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-4-[(2-ethylbutyl)({4-[(1r)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
N[C@@H](CC(=O)c1ccccc1NC=O)C(O)=O	NFK	n'-formylkynurenine
OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F	NFL	2-{[3-(trifluoromethyl)phenyl]amino}nicotinic acid
Cc1ncc(CNC=O)c(N)n1	NFM	n-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamide
CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C([O-])=O	NFN	6-[[(2-ethoxy-1-naphthalenyl)carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
[Ni]O[Fe@](C=O)(C=O)C#N	NFO	ni-fe oxidized active center
N[C@@H](CCc1ccccc1)/C=C/[S](=O)(=O)c2ccccc2	NFP	(1e,3s)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-amine
OC(=O)C[C@H](NC=N)C(O)=O	NFQ	n-[(e)-iminomethyl]-l-aspartic acid
[Ni]|[Fe](C=O)(C=O)C#N	NFR	ni-fe reduced active center
[Ni]S[Fe]S[Fe]1S[Fe]S[Fe]S1	NFS	fe(4)-ni(1)-s(5) cluster
CC(C)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](N)(=O)=O)C(F)(F)F)C(=O)NCCN	NFT	n-(2-aminoethyl)-n~2~-{(1s)-1-[4'-(aminosulfonyl)biphenyl-4-yl]-2,2,2-trifluoroethyl}-l-leucinamide
[Ni]|[Fe](C=O)(C#N)C#N	NFU	formyl[bis(hydrocyanato-1kappac)]ironnickel(fe-ni)
[Ni]O[Fe](|[C-]#[O+])(C#N)C#N	NFV	ni-fe oxidized active center
CN(Cc1ccccc1C(=O)NCc2occc2)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O	NFW	(2s)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
N[C@@H]1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2Cl)C(O)=O	NFX	7-[(3r)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
NC(=O)N\N=C\c1oc(cc1)[N+]([O-])=O	NFZ	nitrofurazone
C[C@H]1CN(CC[C@@]1(C)c2cccc(O)c2)C[C@H](Cc3ccccc3)C(=O)NCC(O)=O	NG0	n-[(2s)-2-{[(3r,4r)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl}-3-phenylpropanoyl]glycine
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[P](O)(O)=O	NG1	2-acetamido-2-deoxy-1-o-phosphono-alpha-d-galactopyranose
CCN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F	NG2	n-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-(1h-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide
N[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=C(N)Nc23	NG3	3'-amino-2',3'-dideoxyguanosine 5'-(tetrahydrogen triphosphate)
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@H](O)CO	NG4	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-4-[({4-[(1s)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
CCOc1ccc(nc1)c2nnc([C@H]3C[C@@H](C3)NC(=O)c4ccnc5cccnc45)n2c6ccccc6F	NG5	~{n}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
CC(=O)N[C@H]1[C@H](O)O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@@H]1O	NG6	2-acetamido-2-deoxy-6-o-sulfo-beta-d-galactopyranose
CCN1CCN(CC1)Cc2ccc(NC(=O)c3cccc(c3)c4ccc5nc(NC(=O)C6CC6)sc5n4)cc2C(F)(F)F	NG7	3-{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-n-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromet hyl)phenyl}benzamide
CCNC(=O)CCc1ccc2Cc3n(c(C)cc3C)[B-](F)(F)n12	NG8	3-[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]-~{n}-ethyl-propanamide
CC1(C)CC(CC(C)(C)O1)(Nc2ccc(Cl)cc2)C(=O)N3CCC(CC3)CNC(=O)CCl	NG9	2-chloranyl-n-[[1-[4-[(4-chlorophenyl)amino]-2,2,6,6-tetramethyl-oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	NGA	2-acetamido-2-deoxy-beta-d-galactopyranose
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	NGB	4-nitrophenyl 6-o-beta-d-glucopyranosyl-beta-d-glucopyranoside
OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O	NGC	n-glycolyl-alpha-neuraminic acid
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)NC(=Nc45)N)[C@@H](O)[C@H]2O	NGD	3-(aminocarbonyl)-1-[(2r,3r,4s,5r)-5-({[(s)-{[(s)-{[(2r,3s,4r,5r)-5-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-3,4-dihyd roxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]pyridinium
OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O	NGE	n-glycolyl-beta-neuraminic acid
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](NC(=O)CO)[C@@H](O)CC(=O)C(O)=O	NGF	3,5-dideoxy-5-[(hydroxyacetyl)amino]-d-glycero-d-galacto-non-2-ulosonic acid
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)CC(=O)NO	NGH	n-isobutyl-n-[4-methoxyphenylsulfonyl]glycyl hydroxamic acid
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(NCCc4ccc(CCC(O)=O)cc4)nc23	NGI	2-[p-(2-carboxyethyl)phenylethyl-amino]-5'-n-ethylcarboxamido adenosine
CCC1=Cc2c(N)cccc2C(=O)N1	NGJ	5-amino-3-ethylisoquinolin-1(2h)-one
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O[S](O)(=O)=O)[C@@H]1O	NGK	2-acetamido-2-deoxy-4-o-sulfo-alpha-d-galactopyranose
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O[S](O)(=O)=O)[C@@H]1O	NGL	acetylgalactosamine-4-sulfate
CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)c3cc4C(=O)c5c6O[C@@H]7O[C@@](C)([C@H](O)[C@H]([C@@H]7O)N(C)C)c6cc(O)c5C(=O)c4c(O)c23)[C@H](OC)[C@]1(C)OC	NGM	nogalamycin
[N]	NGN	nitrogen
CC1=[NH+][C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O1	NGO	2-methyl-4,5-dihydro-(1,2-dideoxy-alpha-d-glucopyranoso)[2,1-d]-1,3-oxazole
CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)C3=C[C@@H]4C(=O)c5c6O[C@@H]7O[C@@](C)([C@H](O)[C@H]([C@@H]7O)[NH+](C)C)c6cc(O)c5C(=O)C4=C(O)[C@H]23)[C@H](OC)[C@]1(C)OC	NGP	nogalamycin (protonated form)
NC(=N)N[C@@H](CCC(O)=O)C(O)=O	NGQ	n-carbamimidoyl-l-glutamic acid
OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	NGR	3-o-alpha-d-glucopyranosyl-alpha-d-glucopyranose
CC(=O)N[C@H]1[C@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1O	NGS	2-acetamido-2-deoxy-6-o-sulfo-beta-d-glucopyranose
CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1	NGT	3ar,5r,6s,7r,7ar-5-hydroxymethyl-2-methyl-5,6,7,7a-tetrahydro-3ah-pyrano[3,2-d]thiazole-6,7-diol
CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)c3cc4C(=O)c5c6O[C@@H]7O[C@@](C)([C@H](O)[C@H]([C@@H]7O)N(C)CO)c6cc(O)c5C(=O)c4c(O)c23)[C@H](OC)[C@]1(C)OC	NGU	u-58872, hydroxy derivative of nogalamycin
COC(=O)C1=C(C)CC(=O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc12	NGV	methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3,4,6,11-tetrahydrotetracene-1-carboxylate
C[C@H]1N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1	NGW	(2s,3ar,5r,6s,7r,7ar)-5-(hydroxymethyl)-2-methyl-2,3a,5,6,7,7a-hexahydro-1h-pyrano[3,2-d][1,3]thiazole-6,7-diol
O[C@H](Cn1cncn1)Cc2cccc(Cl)c2	NGX	(2s)-1-(3-chlorophenyl)-3-(1h-1,2,4-triazol-1-yl)propan-2-ol
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1O	NGY	2-acetamido-2-deoxy-6-o-sulfo-alpha-d-glucopyranose
CC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@H](O)[C@H]1O	NGZ	2-acetamido-2-deoxy-alpha-l-glucopyranose
[NH]	NH	amino substitution group
CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2ccncc2)Cc3ccccc3	NH0	tert-butyl [(2s)-1-{[(2r)-1-oxo-3-phenyl-1-{[2-(pyridin-4-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
Cc1cc(SC2=C(O)C[C@](CCc3ccc(O)cc3)(OC2=O)C4CCCC4)c(cc1N)C(C)(C)C	NH1	3-(4-amino-2-tert-butyl-5-methyl-phenylsulfanyl)-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-5,6-dihydro-pyran-2-one
[NH2]	NH2	amino group
N	NH3	ammonia
[NH4+]	NH4	ammonium ion
Oc1ccc(CCNCCN(C2CCCCC2)C(=O)CCNCCc3ccc(Cl)c(Cl)c3)c4OCC(=O)Nc14	NH5	n-cyclohexyl-n~3~-[2-(3,4-dichlorophenyl)ethyl]-n-(2-{[2-(5-hydroxy-3-oxo-3,4-dihydro-2h-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide
Clc1ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)NCc4ccccc4)cc1	NH6	~{n}1-[(4-chlorophenyl)methyl]-~{n}1-cyclopentyl-~{n}4-(phenylmethyl)benzene-1,4-disulfonamide
Cn1cncc1[C@](O)(c2oc3c(cc(cc3c4ccccc4)C(=O)NN5CCOCC5)c2)c6ccc(Cl)cc6	NH7	2-[(s)-(4-chlorophenyl)(hydroxy)(1-methyl-1h-imidazol-5-yl)methyl]-n-morpholin-4-yl-7-phenyl-1-benzofuran-5-carboxamide
Cn1cncc1[C@](O)(c2oc3c(c2)cc(cc3c4cccc(c4)C#N)[N+]([O-])=O)c5ccc(cc5)C#N	NH8	3-{2-[(s)-(4-cyanophenyl)(hydroxy)(1-methyl-1h-imidazol-5-yl)methyl]-5-nitro-1-benzofuran-7-yl}benzonitrile
C[C@@H](N[C@@H]1[C@@H](C)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@H]1O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O[P](O)(O)=O)n5cnc6c(N)ncnc56	NH9	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3r)-4-({3-[(2-{[(1s)-1-{[(2r,3s,4s,5r,6r)-4,5-dihydroxy-6-{[(r)-hydroxy{[(r)-hydroxy{[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)oxolan-2-yl]methoxy}phosphoryl]oxy}phosphoryl]oxy}-2-methyloxan-3-yl]amino}ethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)
NC(CC(N)=O)C(N)=O	NHA	c-dehydroxy-c-amino-asparagine
CN(c1ccc(cc1)C(=O)NO)[S](=O)(=O)c2sc(cc2)c3ccccn3	NHB	n-hydroxy-4-(methyl{[5-(2-pyridinyl)-2-thienyl]sulfonyl}amino)benzamide
C[C@]1([C@H]2CC[C@H](O2)[C@]1(C)C(O)=O)C(O)=O	NHC	(1r,2s,3r,4s)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(O)ncnc45)[C@@H](O)[C@H]2O	NHD	nicotinamide purin-6-ol-dinucleotide
O[S](=O)(=O)CCNC1CCCCC1	NHE	2-[n-cyclohexylamino]ethane sulfonic acid
OC[C@H]1OCC(=O)[C@@H](O)[C@@H]1O	NHF	1,5-anhydro-d-fructose
C[C@@]12CCN[C@@H]1Nc3ccc(O)cc23	NHG	bis-noreseroline
NC(N)=N\N=C1\CC\C(CC1)=N/N=C(N)N	NHH	n'-{4-[2-(diaminomethylidene)hydrazono]cyclohexyliden}aminomethanehydrazonamide
OC(=O)c1ccc(Nc2ccnc(Nc3ccc(cc3)C(O)=O)n2)cc1	NHI	4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid
NC(=O)c1ccc(Nc2nccc(Nc3cccc(c3)C(F)(F)F)n2)cc1	NHJ	4-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzamide
COc1ccc(cc1)[S](=O)(=O)N(CCO)CC(=O)NO	NHK	n-hydroxy-n~2~-(2-hydroxyethyl)-n~2~-[(4-methoxyphenyl)sulfonyl]glycinamide
N[C@H](C[C@H](Cc1ccc2ccccc2c1)C(O)=O)C(O)=O	NHL	(4s)-4-(2-naphthylmethyl)-d-glutamic acid
CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	NHM	s-(2-oxo)pentadecylcoa
CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)CCc3cccc(OCCO2)c3)C4CCCCC4)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c5ccccc5	NHN	(6r,8s,11s)-11-cyclohexyl-n-(1-{[(2-{[(1s)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino](oxo)acetyl}butyl)-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[14.3.1.1~6,9~]henicosa-1(20),16,18-triene-8-carboxamide
N[C@@H](CC(=O)[C@@H](O)c1cc[n+](cc1C(N)=O)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O)C(O)=O	NHO	nicotinamide-adenine-dinucleotide-5-hydroxy-4-oxonorvaline
Nc1ccccc1SCCCC[P](O)(O)=O	NHP	4-(2-aminophenylthio)-butylphosphonic acid
CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCCNCCCN	NHQ	(3r)-27-amino-3-hydroxy-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15,19,24-pentaazaheptacos-1-yl [(2s,3r,4s,5s)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
Nc1nc(O)c2cc(C[C@@H](C(O)=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1	NHR	2-{4-[2-(2-amino-4-hydroxy-quinazolin-6-yl)-1-carboxy-ethyl]-benzoylamino}-pentanedioic acid
NC1=Nc2ccc(C[C@H](C(O)=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1	NHS	10-formyl-5,8,10-trideazafolic acid
CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1	NHT	(3ar,5r,6s,7r,7ar)-2-(ethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3ah-pyrano[3,2-d][1,3]thiazole-6,7-diol
NC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(N)=O)n2)cc1	NHU	2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide
OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2[nH]c(CNc3ccccc3)c[n+]12	NHV	(5r,6r,7s,8r)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5,6,7,8-tetrahydro-1h-imidazo[1,2-a]pyridin-4-ium
CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	NHW	2-oxopentadecyl-coa
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(N)=O	NHX	n-{(2r)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-naphthalen-2-yl-l-alanyl-l-alaninamide
NC(=O)NO	NHY	n-hydroxyurea
[Ni++]	NI	nickel (ii) ion
CCCOc1ccc(cc1C2=NC(=C(CC)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3	NI0	5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3h)-one
O|[Ni++]	NI1	nickel ion, 1 water coordinated
O|[Ni++]|O	NI2	nickel (ii) ion, 2 waters coordinated
O|[Ni++](|O)|O	NI3	nickel (ii) ion, 3 waters coordinated
CN(CCO)c1ccc(cc1)\C=C2/N=C(/C=C/c3ccccc3)N(C)C2=O	NI4	(5~{z})-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-2-[(~{e})-2-phenylethenyl]imidazol-4-one
CCCOc1ccc(cc1C2=NC3=C(CCC3)C(=O)N2)[S](=O)(=O)N4CCN(C)CC4	NI5	2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4h-cyclopenta[d]pyrimidin-4-one
CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2ccncc2)Cc3ccccc3	NI6	tert-butyl [(2s)-1-{[(2r)-1-oxo-3-phenyl-1-{[3-(pyridin-4-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
Oc1cccc(CN2[C@H]3CNC[C@@H]3N(Cc4cccc(O)c4)C(=O)C2=O)c1	NI7	(4as,7as)-1,4-bis(3-hydroxybenzyl)hexahydro-1h-pyrrolo[3,4-b]pyrazine-2,3-dione
OCc1cccc(CN2[C@H]3CNC[C@@H]3N(Cc4cccc(CO)c4)C(=O)C2=O)c1	NI8	(4as,7as)-1,4-bis[3-(hydroxymethyl)benzyl]hexahydro-1h-pyrrolo[3,4-b]pyrazine-2,3-dione
OC(C[n+]1cccc(F)c1)([P](O)(O)=O)[P](O)(O)=O	NI9	3-fluoro-1-(2-hydroxy-2,2-diphosphonoethyl)pyridinium
Nc1n(cnc1[N+]([O-])=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	NIA	((2r,3s,4r,5r)-5-(5-amino-4-nitro-1h-imidazol-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate
ClCC(=O)N1CCC2(CC1)CC(C2)NC(=O)C3(CCOCC3)Nc4ccc(Cl)cc4	NIB	n-[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]-4-[(4-chlorophenyl)amino]oxane-4-carboxamide
O[C@H]([C@H](CC(O)=O)[N+]([O-])=O)C(O)=O	NIC	nitroisocitric acid
[O-][N+](=O)c1cccc2C(=O)C=Cc12	NID	4-nitro-inden-1-one
CC[N+]([O-])=O	NIE	nitroethane
CCC1=NN2C(=O)C=C(N=C2S1)N3CCNCC3	NIF	2-ethyl-7-piperazin-1-yl-5h-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
OC(=O)CC[C@H](NC=N)C(O)=O	NIG	n-(iminomethyl)-l-glutamic acid
ONC(=O)C1=CN=C(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)NC1=O	NIH	2-{[3,5-bis(trifluoromethyl)benzyl]amino}-n-hydroxy-6-oxo-1,6-dihydropyrimidine-5-carboxamide
CN(C)CCCN1C(=O)c2cc(NCCCO)c3C(=O)N(CCCN(C)C)C(=O)c4cc(NCCCO)c(C1=O)c2c34	NII	2,7-bis[3-(dimethylamino)propyl]-4,9-bis[(3-hydroxypropyl)amino]benzo[lmn][3,8]phenanthroline-1,3,6,8(2h,7h)-tetrone
Cc1ccncc1NC(=O)CCc2cccc(F)c2	NIJ	3-(3-fluorophenyl)-n-(4-methylpyridin-3-yl)propanamide
O|[Ni++](|O)(|O)(|O)|O	NIK	pentaaquanickel
Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F	NIL	nilotinib
C[S](=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+]([O-])=O	NIM	4-nitro-2-phenoxymethanesulfonanilide
[O-][N+](=O)c1cccc(c1)[N+]([O-])=O	NIN	dinitrophenylene
OC(=O)c1cccnc1	NIO	nicotinic acid
Oc1c(I)cc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O	NIP	4-hydroxy-5-iodo-3-nitrophenylacetyl-epsilon-aminocaproic acid anion
CCCCN1C(=O)NC(=O)C(=C1N)NC2CCCC2	NIQ	6-amino-1-butyl-5-(cyclopentylamino)pyrimidine-2,4(1h,3h)-dione
C[C@H]1O[C@@H]([C@H](O)[C@@H]1O)N2CC=C[C@@H](C2)C(N)=O	NIR	3-(aminocarbonyl)-1-[(3r,4s,5r)-3,4-dihydroxy-5-methyltetrahydro-2-furanyl]pyridinium
CC(C)[N+]([O-])=O	NIS	2-nitropropane
Nc1ccc(cc1)[N+]([O-])=O	NIT	4-nitroaniline
CC[C@@H](c1ccccc1)C2=C(O)C3=C(CCCCC3)OC2=O	NIU	6,7,8,9-tetrahydro-4-hydroxy-3-(1-phenylpropyl)cyclohepta[b]pyran-2-one
Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12	NIV	nevirapine
COCCOC(=O)c1c(C)nc(C)c(C(=O)OC(C)C)c1c2cccc(c2)[N+]([O-])=O	NIW	2-methoxyethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CCN1C=C(C(O)=O)C(=O)c2ccc(C)nc12	NIX	nalidixic acid
N[C@@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O	NIY	meta-nitro-tyrosine
NNC(=O)c1ccncc1	NIZ	pyridine-4-carbohydrazide
O=C(Cc1cccnc1)N[C@H](CS[C@H](Cc2ccccc2)C(=O)NCc3cccnc3)Cc4ccccc4	NJ0	(2r)-3-phenyl-2-({(2s)-3-phenyl-2-[2-(pyridin-3-yl)acetamido]propyl}sulfanyl)-n-[(pyridin-3-yl)methyl]propanamide
CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@@H](O)CO	NJ1	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-4-[({4-[(1r)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
CCOc1ccc(nc1)c2nnc([C@H]3C[C@@H](C3)NC(=O)c4ccc5cnccc5n4)n2c6ccccc6F	NJ2	~{n}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,6-naphthyridine-2-carboxamide
C[C@H]1CC(C[C@@H](C)O1)(Nc2ccc(Cl)cc2)C(=O)N3CCC4(CCN(CC4)C(=O)CCl)CC3	NJ3	2-chloranyl-1-[3-[(2r,6s)-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxan-4-yl]carbonyl-3,9-diazaspiro[5.5]undecan-9-yl]ethanone
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@@H](C)O	NJ4	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-3-hydroxy-4-[({4-[(1r)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
CCCC(=O)NCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	NJ5	[[(2~{r},3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{r},4~{r},5~{s},6~{r})-3-[6-(butanoylamino)hexanoylamino]-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] hydrogen phosphate
CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](N)CC3)nc2n1C4CCCC4	NJ6	2-[(4-azanylcyclohexyl)amino]-7-cyclopentyl-~{n},~{n}-dimethyl-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@H](O)CO	NJ7	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-4-{({4-[(1s)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2s)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CCCc1ccc(Oc2ccc(cc2Cl)C#N)c(O)c1	NJ8	3-chloro-4-(2-hydroxy-4-propylphenoxy)benzonitrile
NC(=N)c1ccc(cc1)N2C[C@H](CN3CCN(CC3)CCC(O)=O)OC2=O	NJ9	3-(4-{[(5s)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)propanoic acid
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@H](C)O	NJA	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-3-hydroxy-4-[({4-[(1s)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
CCOc1ccc(nc1)c2nnc([C@@H]3C[C@H](C3)NC(=O)c4ccnc5cccnc45)n2c6ccccc6Cl	NJB	~{n}-[3-[4-(2-chlorophenyl)-5-(5-ethoxypyridin-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
C[C@@H]1CC(C[C@H](C)O1)(Nc2ccc(Cl)cc2)C(=O)NCC3CC4(CCN(CC4)C(=O)CCl)C3	NJC	(2s,6r)-n-[[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]methyl]-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxane-4-carboxamide
COc1nc(NCCc2c[nH]c3ccccc23)nc(Nc4ccc5[nH]ncc5c4)n1	NJD	n-(1h-indazol-5-yl)-n'-[2-(1h-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine
Cc1ccncc1NC(=O)CN2CCCCC2	NJE	n-(4-methylpyridin-3-yl)-2-(piperidin-1-yl)acetamide
NC(=N)c1ccc(cc1)C2=NO[C@H](CN3CCC(CC3)CC(O)=O)C2	NJF	(1-{[(5s)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperidin-4-yl)acetic acid
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@@H](O)CO	NJG	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-4-{({4-[(1r)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2s)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
Clc1ccccc1n2c(nnc2C34CC(C3)(C4)NC(=O)c5ccccn5)c6ccncn6	NJH	~{n}-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide
ClCC(=O)N1CC2(CCN(CC2)C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C1	NJI	2-chloranyl-1-[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@H](O)CO	NJJ	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-4-[({4-[(1s)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
CCOc1ccc(nc1)c2nnc([C@H]3C[C@@H](C3)NC(=O)c4ccc5ncccc5n4)n2c6ccccc6F	NJK	~{n}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-2-carboxamide
CN1C(=O)/C(=C/c2cc(F)c(O)c(F)c2)N=C1/C=C/c3ccc(O)cc3	NJL	(5~{z})-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-[(~{e})-2-(4-hydroxyphenyl)ethenyl]-3-methyl-imidazol-4-one
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(CO)cc4	NJM	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
CCOc1ccc(nc1)c2nnc([C@@H]3C[C@H](C3)NC(=O)c4ccnc5cccnc45)n2c6ccccc6	NJN	~{n}-[3-[5-(5-ethoxypyridin-2-yl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
O=C(CCc1cccnc1)N[C@H](CS[C@H](Cc2ccccc2)C(=O)NCCc3cccnc3)Cc4ccccc4	NJO	(2r)-3-phenyl-2-({(2s)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-n-[2-(pyridin-3-yl)ethyl]propanamide
NC(=O)c1cc(O)c[n+](c1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	NJP	5-hydroxy-nicotinamide-adenine-dinucleotide phosphate
OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc4ccccc4)c1	NJQ	3-benzyl-4-({[6-(cyclohexylmethyl)pyridin-2-yl]carbonyl}amino)benzoic acid
CC(C)(Nc1ccc(Cl)cc1)C(=O)N2CCC(CC2)CNC(=O)CCl	NJR	2-chloranyl-n-[[1-[2-[(4-chlorophenyl)amino]-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide
C/C(=C/C(=O)SCCN[C@@H](O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(O)=O	NJS	itaconyl coenzyme a
CCCN1C(=O)c2ccc(Cl)cc2Nc3ncccc13	NJT	9-chloranyl-5-propyl-11~{h}-pyrido[2,3-b][1,4]benzodiazepin-6-one
Clc1cccc(CC(=O)Nc2cncc3CCCCc23)c1	NJU	2-(3-chlorophenyl)-n-(5,6,7,8-tetrahydroisoquinolin-4-yl)acetamide
CC(C)n1cnnc1c2cccc(NC(=O)c3cc(n4cnc(c4)C5CC5)c(C)cc3F)n2	NJV	5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-4-methyl-n-{6-[4-(propan-2-yl)-4h-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide
NC(/c1ccccc1)=C2/[C@H](N(c3ccc(O)c(c3)C(O)=O)C(=O)C2=O)c4ccc(cc4)[N+]([O-])=O	NJW	5-[(2~{s},3~{r})-3-[(~{r})-azanyl(phenyl)methyl]-2-(4-nitrophenyl)-4,5-bis(oxidanylidene)pyrrolidin-1-yl]-2-oxidanyl-benzoic acid
CN1C(=O)N(CC#C[Si](C)(C)C)C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O	NJX	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione
CC(C)CN(C[C@@H](O)[C@H](Cc1cccc(F)c1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5	NJY	(3s,3ar,5r,7as,8s)-hexahydro-4h-3,5-methanofuro[2,3-b]pyran-8-yl {(2s,3r)-1-(3-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
NC(=N)SCc1cc(Br)cc(CSC(N)=N)c1	NJZ	[3-bromanyl-5-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate
Oc1ccccc1C=O	NK	salicylaldehyde
Cc1ccc(cc1Nc2ncnn3cc(c(C)c23)C(=O)c4ccccc4)C(=O)NC5CC5	NK0	3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-n-cyclopropyl-4-methylbenzamide
O[C@H]1CCC[S@+]2C[C@@H](O)[C@@H](O)[C@H]12	NK1	(1r,5s,6s,7r,8s)-1-thioniabicyclo[4.3.0]nonan-5,7,8-triol
O[C@@H]1C[S@@+]2CCCC[C@H]2[C@@H]1O	NK2	(1r,6s,7r,8s)-1-thioniabicyclo[4.3.0]nonan-7,8-diol
C[C@@H](CN(C)C)c1ccc(cc1)c2c(O)cc(C)c3NC(=O)c4sccc4c23	NK3	ots964
CCCCCCCCCCCCCCCCC[C@H]1CN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)C(=O)N(C)[C@@H]1C(O)=O	NK4	(5s)-5'-o-(5-amino-5-deoxy-beta-d-ribofuranosyl)-5'-c-[(2s,5s,6s)-5-carboxy-6-heptadecyl-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]uridine
ONC(=O)c1cn(nn1)c2ccccc2	NK5	~{n}-oxidanyl-1-phenyl-1,2,3-triazole-4-carboxamide
N[C@H]1CC[C@@](CC1)(Nc2ccc(Cl)cc2)C(=O)N3CC[C@H](CC3)CNC(=O)CCl	NK6	n-[[1-[4-azanyl-1-[(4-chlorophenyl)amino]cyclohexyl]carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide
NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[C@H]3CNC[C@@H]3NCc4ccc(cc4)C(F)(F)F	NK7	4-{[4-(trifluoromethyl)benzyl][(3s,4s)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide
NC(=O)c1ccc(CN[C@H]2CNC[C@@H]2N(Cc3ccc(cc3)C(F)(F)F)[S](=O)(=O)c4ccc(cc4)C(N)=O)cc1	NK8	4-({(3s,4s)-4-[(4-carbamoylbenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[C@H]3CNC[C@@H]3NCc4cc(O)cc(O)c4	NK9	4-({(3s,4s)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5	NKA	(3s,3ar,5r,7as,8s)-hexahydro-4h-3,5-methanofuro[2,3-b]pyran-8-yl {(2s,3r)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
Brc1cc2nn[nH]c2c(Br)c1Br	NKB	5,6,7-tris(bromanyl)-1~{h}-benzotriazole
CSCC[C@H](NC(=O)N[C@@H](Cc1cccc(O)c1)C(O)=O)C(=O)N[C@@H]([C@H](C)N(C)C(=O)[C@@H](N)Cc2cccc(O)c2)C(=O)N\C=C\3O[C@H]([C@H](O)[C@@H]\3O)N4C=CC(=O)NC4=O	NKD	(2~{s})-2-[[(2~{s})-1-[[(2~{s},3~{s})-3-[[(2~{s})-2-azanyl-3-(3-hydroxyphenyl)propanoyl]-methyl-amino]-1-[[(~{z})-[(3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-ylidene]methyl]amino]-1-oxidanylidene-butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
Brc1ccc(Br)c2nn[nH]c12	NKE	4,7-bis(bromanyl)-1~{h}-benzotriazole
C[C@@H](Nc1nnc(C)c2cnc(cc12)N3CCOCC3)c4cccc(C#N)c4C	NKF	2-methyl-3-[(1r)-1-{[4-methyl-7-(morpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino}ethyl]benzonitrile
OC(=O)CNC(=O)c1nc(ccc1O)c2cccc3ccccc23	NKG	n-{[3-hydroxy-6-(naphthalen-1-yl)pyridin-2-yl]carbonyl}glycine
COc1cc(NC(=O)c2cccc3cccnc23)c(OC)cc1Cl	NKH	n-(4-chloro-2,5-dimethoxyphenyl)quinoline-8-carboxamide
Clc1ccc(cc1)[C@@H]2NC(=O)c3ccccc3N2	NKI	(2s)-2-(4-chlorophenyl)-2,3-dihydro-1h-quinazolin-4-one
C[C@H]1CCCOc2ccccc2C(=O)Nc3cccc(n3)c4nncn14	NKJ	(19s)-19-methyl-16,17,18,19-tetrahydro-8,4-(azeno)[1,2,4]triazolo[4,3-f][1,6,13]benzoxadiazacyclohexadecin-10(9h)-one
NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C=O	NKK	n~2~-(naphthalen-2-ylcarbonyl)-l-lysyl-n-[(1s)-4-carbamimidamido-1-formylbutyl]-l-lysinamide
ClCC(=O)N1CCC2(CC1)CN(C2)C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4	NKL	2-chloranyl-1-[2-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
CO[C@H]1[C@@H](O)[C@@H](O[C@@H]1[C@@H](O[C@H]2OC(=C[C@H](O)[C@@H]2O)C(=O)N[C@H]3CCCCNC3=O)C(N)=O)N4C=CC(=O)NC4=O	NKM	(2~{s},3~{s},4~{s})-2-[(1~{r})-2-azanyl-1-[(2~{s},3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-methoxy-4-oxidanyl-oxolan-2-yl]-2-oxidanylidene-ethoxy]-3,4-bis(oxidanyl)-~{n}-[(3~{s})-2-oxidanylideneazepan-3-yl]-3,4-dihydro-2~{h}-pyran-6-carboxamide
CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(O)=O	NKN	(2r)-2-hydroxy-3-(phosphonooxy)propyl tetradecanoate
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(O)=O	NKO	(2r)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(O)=O	NKP	(2r)-2-hydroxy-3-(phosphonooxy)propyl (9e)-octadec-9-enoate
CC/C=C\C\C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(O)=O	NKQ	(2r)-2-hydroxy-3-(phosphonooxy)propyl (9e,12z,15z)-octadeca-9,12,15-trienoate
CC/C=C\C\C=C/C/C=C\C\C=C\C\C=C\C\C=C/CCC(=O)OC[C@@H](O)CO[P](O)(O)=O	NKR	(2r)-2-hydroxy-3-(phosphonooxy)propyl (4z,7e,10e,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoate
Cc1ccc(OC(=O)N(CC(O)=O)Cc2cccc(OCc3nc(oc3C)c4ccc(Cl)cc4)c2)cc1	NKS	n-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-n-[(4-methylphenoxy)carbonyl]glycine
Brc1ccc2nn[nH]c2c1Br	NKT	6,7-bis(bromanyl)-1~{h}-benzotriazole
CN(Cc1cccc(Cl)c1)C(=O)Cn2nnc3ccccc23	NKU	2-(1h-benzotriazol-1-yl)-n-[(3-chlorophenyl)methyl]-n-methylacetamide
CC(C)C(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	NKV	n-(2-methylpropanoyl)adenosine
Brc1ccc2nn[nH]c2c1	NKW	6-bromanyl-1~{h}-benzotriazole
CCN([C@H]1C[C@H](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O)C(=O)OC[C@@H](CO[N+]([O-])=O)O[N+]([O-])=O	NKX	(2s)-2,3-bis(nitrooxy)propyl ethyl[(4s,6s)-6-methyl-7,7-dioxido-2-sulfamoyl-5,6-dihydro-4h-thieno[2,3-b]thiopyran-4-yl]carbamate
CNC(=O)c1cccc(Nc2nn(c(N)n2)C(=O)c3c(F)cccc3OC)c1	NKY	3-{[5-amino-1-(2-fluoro-6-methoxybenzene-1-carbonyl)-1h-1,2,4-triazol-3-yl]amino}-n-methylbenzamide
Brc1cccc2nn[nH]c12	NKZ	7-bromanyl-1~{h}-benzotriazole
C[C@@H](Nc1nnc(C)c2ccc(cc12)N3CCNCC3)c4cccc(c4C)C(F)(F)F	NL0	4-methyl-n-{(1r)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}-7-(piperazin-1-yl)phthalazin-1-amine
NC(=O)c1cnc2n(CC(=O)NC3CCNCC3)ccc2c1	NL1	1-[2-oxidanylidene-2-(piperidin-4-ylamino)ethyl]pyrrolo[2,3-b]pyridine-5-carboxamide
Brc1cc(Br)c2[nH]nnc2c1	NL2	5,7-bis(bromanyl)-1~{h}-benzotriazole
OC(=O)c1[nH]nc(Cn2ccc3ccc(cc23)c4sc5c(Cl)cccc5c4)c1	NL3	3-{[6-(7-chloro-1-benzothiophen-2-yl)-1h-indol-1-yl]methyl}-1h-pyrazole-5-carboxylic acid
CN(C)C(=O)c1cccc(Cn2cc(cn2)c3c(Cl)cnc4nc([nH]c34)c5cn(C)nc5C)c1	NL4	3-((4-(6-chloro-2-(1,3-dimethyl-1h-pyrazol-4-yl)-3h-imidazo[4,5-b]pyridin-7-yl)-1h-pyrazol-1-yl)methyl)-n,n-dimethylbenzamide
CC(C)OCc1[nH]nnc1CC[S](=O)(=O)c2ccccc2	NL5	4-[2-(phenylsulfonyl)ethyl]-5-(propan-2-yloxymethyl)-1~{h}-1,2,3-triazole
COc1cncc(N[S](=O)(=O)c2ccc(cc2)[S](O)(=O)=O)c1	NL7	4-[(5-methoxypyridin-3-yl)sulfamoyl]benzene-1-sulfonic acid
CN(C(=O)c1ccc(O)cc1O)c2ccc(cc2)C(N)=O	NL8	~{n}-(4-aminocarbonylphenyl)-~{n}-methyl-2,4-bis(oxidanyl)benzamide
OB(O)c1cnn(c1)c2cccc(Cl)c2	NL9	[1-(3-chlorophenyl)-1h-pyrazol-4-yl]boronic acid
OC(=O)Cc1cccc2ccccc12	NLA	naphthalen-1-yl-acetic acid
N[C@@H](CCCCOCc1ccccc1)C(O)=O	NLB	6-(benzyloxy)-l-norleucine
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	NLC	2-(acetylamino)-2-deoxy-4-o-beta-d-galactopyranosyl-alpha-d-glucopyranose
CCNC(=O)CCC(=O)OC[C@@H]1CCN(C)[C@H]1c2cccnc2	NLD	nicotine-11-yl-methyl-(4-ethylamino-4-oxo)-butanoate
CCCC[C@H](N)C(O)=O	NLE	norleucine
OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=O	NLF	n-formyl-l-tryptophan
CC(=O)N[C@@H](CCC(O)=O)C(O)=O	NLG	n-acetyl-l-glutamate
CCCC[C@H](N)C(O)(O)C[C@@H](CCCC)C(O)=O	NLH	(2r,5s)-5-amino-2-butyl-4,4-dihydroxynonanoic acid
CC1=CN=C(NCC(F)(F)c2ccccc2)C(=O)N1CC(=O)NCCONC(N)=N	NLI	n-[2-(carbamimidamidooxy)ethyl]-2-{3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1(2h)-yl}acetamide
COc1ncccc1N[S](=O)(=O)c2ccc(cc2)[S](O)(=O)=O	NLJ	4-[(2-methoxypyridin-3-yl)sulfamoyl]benzene-1-sulfonic acid
CCCC[C@H](N)C(=O)C[C@@H](CCCC)C(O)=O	NLK	(2r,5s)-5-amino-2-butyl-4-oxononanoic acid
NCc1ccc(Cn2ccc3cc(cnc23)C(N)=O)cc1	NLL	1-[[4-(aminomethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide
O[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2ncccc2Cl	NLM	4-[(3-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid
CCCC[C@H](N)C(N)=O	NLN	norleucine amide
CCCC[C@H](N)C(=O)OC	NLO	o-methyl-l-norleucine
CCCC[C@H](N)[P](O)(O)=O	NLP	(1-amino-pentyl)-phosphonic acid
CC(=O)N[C@@H](CCC(N)=O)C(O)=O	NLQ	n~2~-acetyl-l-glutamine
O[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc(F)n2	NLS	4-[(6-fluoropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid
CCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	NLT	n-dodecanoyl-l-tyrosine
O[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc(Cl)n2	NLV	4-[(6-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid
CC(C)C[C@H](N)C(N)=O	NLW	l-leucinamide
C[N@+]1(CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35)CC=C	NLX	(5a,17r)-4,5-epoxy-3,14-dihydroxy-17-methyl-6-oxo-17-(2-propenyl)-morphinanium
NCCCCNCC(O)=O	NLY	n-(4-aminobutyl)glycine
NC(=O)c1ccc(O)cc1O	NLZ	2,4-bis(oxidanyl)benzamide
Clc1cccc(CC(=O)Nc2cnc3ccccn23)c1	NM0	2-(3-chlorophenyl)-n-[(4r)-imidazo[1,2-a]pyridin-3-yl]acetamide
CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc4ccccc4)N(Cc5ccccc5)[S]2(=O)=O)c1	NM1	3-(7-benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis-phenoxymethyl-1l6-[1,2,7]thiadiazepan-2-ylmethyl)-n-methyl-benzamide
C[N+](C)(C)CCCC(O)=O	NM2	3-carboxy-n,n,n-trimethylpropan-1-aminium
CC[N+](C)(C)CCCC(O)=O	NM3	ethyl-dimethyl-(4-oxidanyl-4-oxidanylidene-butyl)azanium
COc1cc(OC)c(cc1Cl)c2cn3ccc(cc3n2)N4CC[C@@H](C4)NCc5ccncc5	NM4	(3s)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-n-[(pyridin-4-yl)methyl]pyrrolidin-3-amine
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(N)=O	NM6	2-acetamido-3-o-[(2r)-1-amino-1-oxopropan-2-yl]-2-deoxy-beta-d-glucopyranose
NC(=O)Nc1sc(cc1C(N)=O)c2ccc(F)cc2	NM7	2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxamide
CCN1CCN(CC1)Cc2cc(NC(=O)c3cccc4cc(ccc34)c5oc(cc5)/C=C/6SC(=O)NC/6=O)cc(c2)C(F)(F)F	NM8	6-{5-[(z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}-n-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}naphthalene-1-carboxamide
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(N)=O)[C@H]1NC(C)=O	NM9	methyl 2-acetamido-3-o-[(2r)-1-amino-1-oxopropan-2-yl]-2-deoxy-beta-d-glucopyranoside
Cc1ncc(CO[P](O)(O)=O)c(CNC(C)(C)C(O)=O)c1O	NMA	n-[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl]-2-methylalanine
O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc3ccccc3)[S](=O)(=O)N(Cc4ccccc4)[C@@H]1COc5ccccc5	NMB	2,7-dibenzyl-1,1-dioxo-3,6-bis-phenoxymethyl-[1,2,7]thiadiazepane-4,5-diol
OC(=O)CNCC1CC1	NMC	n-cyclopropylmethyl glycine
COc1cc(OC)cc(c1)C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n3cnc4c(NCc5cccc6ccccc56)ncnc34	NMD	n-naphthalen-1-ylmethyl-2'-[3,5-dimethoxybenzamido]-2'-deoxy-adenosine
CN	NME	methylamine
CN1C(=O)NC(=O)C(=C1C[C@H](CO)CF)C	NMF	6-[(2r)-2-(fluoromethyl)-3-hydroxy-propyl]-1,5-dimethyl-pyrimidine-2,4-dione
NC(=N)NCC(O)=O	NMG	guanidino acetate
CCCCC[C@@H](C)NC=O	NMH	(r)-n-(1-methyl-hexyl)-formamide
Cn1cc(CCC(O)=O)c2ccccc12	NMI	3-(1-methyl-1h-indol-3-yl)propanoic acid
OC(=O)c1cncc(Cl)n1	NMJ	6-chloropyrazine-2-carboxylic acid
CN[C@@H](CCCC[NH3+])C(O)=O	NMK	n-methyl lysine
CNC(C)=O	NML	n-methylacetamide
CNC(=N)NCCC[C@H](N)C(O)=O	NMM	(2s)-2-amino-5-[(n-methylcarbamimidoyl)amino]pentanoic acid
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	NMN	beta-nicotinamide ribose monophosphate
[N]=O	NMO	nitrogen monoxide
C[C@H](NC(=O)CNC(=O)[C@H](NC(N)=N)C1CCCCC1)C(=O)NCCCS	NMP	2-[2-(2-cyclohexyl-2-guanidino-acetylamino)-acetylamino]-n-(3-mercapto-propyl)-propionamide
CN(CCO[P@](O)(=O)O[P@@](O)(=O)O[Be-](F)(F)F)c1ccccc1[N+]([O-])=O	NMQ	n-methyl o-nitrophenyl aminoethyldiphosphate beryllium trifluoride
O[B](=O)c1cc(Cl)cc(Cl)c1	NMR	[3,5-bis(chloranyl)phenyl]-oxidanyl-oxidanylidene-boron
CNC(=O)CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O	NMS	1-(o2-(2-methylamino-2-oxo-ethyl)-o5-hydroxyphosphinyl-beta-d-ribofuranosyl)thymine
CN[C@@H](O)O[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O	NMT	1-(o2-(methylcarbamoyl)-o5-hydroxyphosphinyl-beta-d-ribofuranosyl)thymine
CNC(N)=O	NMU	n-methylurea
NCc1ccc(CNc2ccc(cn2)C(N)=O)cc1	NMV	6-[[4-(aminomethyl)phenyl]methylamino]pyridine-3-carboxamide
COc1cc2CCN([C@H](c3cccnc3)c2cc1OC)C(=O)c4ccc(O)cc4O	NMW	[2,4-bis(oxidanyl)phenyl]-[(1~{s})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{h}-isoquinolin-2-yl]methanone
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCC[N+]([O-])=O	NMX	nitromethyldethia coenzyme a
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O	NMY	neomycin
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@H](F)[C@H](O)[C@H]2N)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@H]1O	NMZ	(2s)-4-amino-n-{(1r,2s,3r,4r,5s)-5-amino-3-{[3-o-(2,6-diamino-2,6-dideoxy-beta-l-idopyranosyl)-beta-d-ribofuranosyl]oxy }-4-[(2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-d-galactopyranosyl)oxy]-2-hydroxycyclohexyl}-2-hydroxybutanamide
CN1C(=O)N(C2CCCC2)C(=O)c3cc(Cl)c(cc13)C(=O)C4=C(O)C=CCC4=O	NN0	6-chloranyl-3-cyclopentyl-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexa-1,3-dien-1-yl)carbonyl-quinazoline-2,4-dione
CC(C)(Oc1ccc(F)cc1Cl)C(=O)NC2[C@H]3CC4C[C@@H]2CC(C4)(C3)[S](C)(=O)=O	NN1	2-(2-chloro-4-fluorophenoxy)-2-methyl-n-[(1r,2s,3s,5s,7s)-5-(methylsulfonyl)-2-adamantyl]propanamide
OC1=C(C(=O)N(CCC2CC2)c3ccc(F)cc13)C4=Nc5ccccc5[S](=O)(=O)N4	NN2	1-(2-cyclopropylethyl)-3-(1,1-dioxido-2h-1,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2(1h)-one
CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c2cc(sc2C(O)=O)c3ccccc3	NN3	3-{isopropyl[(trans-4-methylcyclohexyl)carbonyl]amino}-5-phenylthiophene-2-carboxylic acid
COc1ccc(OC(C)(C)C(=O)NC2[C@H]3CC4C[C@@H]2CC(C4)(C3)C(N)=O)cc1	NN4	(1s,3r,4s,5s,7s)-4-{[2-(4-methoxyphenoxy)-2-methylpropanoyl]amino}adamantane-1-carboxamide
Cc1cc(cc(C)c1O)c2ccc3nc(Nc4ccc(cc4)C(=O)N5CCOCC5)nn3c2	NN5	[4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone
NC(N)=NC(=O)N1CCc2c(F)ccc(c2C1)c3c(F)cc(F)cc3F	NN6	~{n}-[azanyl(azanylidene)methylidene]-5-fluoranyl-8-[2,4,6-tris(fluoranyl)phenyl]-3,4-dihydro-1~{h}-isoquinoline-2-carboxamide
C[C@@H](CNc1cccc2n(ncc12)c3ccc(F)cc3)N[S](=O)(=O)c4c(C)cc(C)cc4C	NN7	n-[(2s)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethyl-benzenesulfonamide
COc1cc2CCN([C@@H](c3cccnc3)c2cc1OC)C(=O)c4ccc(O)cc4O	NN8	[2,4-bis(oxidanyl)phenyl]-[(1~{r})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{h}-isoquinolin-2-yl]methanone
NCc1cccc(CNc2ccc(cn2)C(N)=O)c1	NN9	6-[[3-(aminomethyl)phenyl]methylamino]pyridine-3-carboxamide
CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC3(CCCCC3)C[S](=O)(=O)C(C)(C)C)C(C)(C)C)C2(C)C)[C@@H](O)C(=O)NC4CC4	NNA	(1r,2s,5s)-3-[n-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-l-valyl]-n-{(1s)-1-[(1r)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Brc1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1	NNB	o-[2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate
Clc1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1	NNC	o-[2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)ethyl] (4-chlorophenyl)thiocarbamate
CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	NND	(2r,3r,4r,5s)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol
CCC(=C)C(=O)c1ccc(OCC(=O)NCCCCNC(=O)COc2ccc(c(Cl)c2Cl)C(=O)C(=C)CC)c(Cl)c1Cl	NNE	n,n'-(butane-1,4-diyl)bis{2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide}
CC1=CC(=O)NC(=N1)N2CCN(CC2)c3ccc(F)cc3	NNF	2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4(3h)-one
C[P@@](O)(=O)N[C@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O	NNG	2-deoxy-2-{[(s)-hydroxy(methyl)phosphoryl]amino}-6-o-phosphono-alpha-d-glucopyranose
N[C@@H](CCNC(=N)NO)C(O)=O	NNH	nor-n-omega-hydroxy-l-arginine
Ic1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1	NNI	o-[2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)ethyl] (4-iodophenyl)thiocarbamate
C[n+]1cccc(CN)c1	NNJ	3-(aminomethyl)-1-methylpyridinium
C[n+]1ccc(CN)cc1	NNK	4-(aminomethyl)-1-methylpyridinium
Cc1cc(NCCc2ccc(Cl)cc2)c3nncn3n1	NNL	n-[2-(4-chlorophenyl)ethyl]-6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-amine
C[C@H](CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(C)=C)CCO[P](O)(O)=O	NNM	(3r)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-en-1-yl dihydrogen phosphate
CC[C@H](CO)Nc1nc(NCc2ccccc2)n3ncc(C(C)C)c3n1	NNN	(2r)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol
OC(=O)c1ccc(O)[n+]([O-])c1	NNO	6-hydroxyisonicotinic acid n-oxide
CCCCCCCCCC1=CC(=O)c2ccccc2N1	NNQ	2-nonylquinolin-4(1h)-one
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O	NNR	nicotinamide riboside
CC(=O)Nc1ccc(O)cc1	NNS	4-acetyl-aminophenol
C[n+]1ccc(Cl)c(CN)c1	NNT	3-(aminomethyl)-4-chloro-1-methylpyridinium
NCc1cnccc1Cl	NNU	1-(4-chloropyridin-3-yl)methanamine
OC(=O)[C@@H]1CC=CC2=NC3=C(N[C@@H]12)C=CC[C@H]3C(O)=O	NNV	(1r,5as,6r)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid
NCc1ccncc1	NNW	1-(pyridin-4-yl)methanamine
C[n+]1ccc(Cl)cc1CN	NNX	2-(aminomethyl)-4-chloro-1-methylpyridinium
NCc1cc(Cl)ccn1	NNY	1-(4-chloropyridin-2-yl)methanamine
C[n+]1ccccc1CN	NNZ	2-(aminomethyl)-1-methylpyridinium
[N]=O	NO	nitric oxide
O=C(Cc1cccc(c1)C#C)Nc2cncc3ccccc23	NO0	2-(3-ethynylphenyl)-n-(isoquinolin-4-yl)acetamide
Cc1c([nH]c2cccc(CO)c12)C(O)=O	NO1	4-(hydroxymethyl)-3-methyl-1h-indole-2-carboxylic acid
[O-]N=O	NO2	nitrite ion
[O-][N+]([O-])=O	NO3	nitrate ion
C1CCC(=CC1)CCNCc2ccccc2	NO4	n-benzyl-2-(cyclohex-1-en-1-yl)ethan-1-amine
CC(C)[C@H](N[S](N)(=O)=O)C(O)=O	NO5	(2~{s})-3-methyl-2-(sulfamoylamino)butanoic acid
N[C@@H](CSCc1ccccn1)C(O)=O	NO6	s-[(pyridin-2-yl)methyl]-l-cysteine
O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3c(NCC#C)ncnc23	NO7	9-{5-o-[(s)-hydroxy(phosphonooxy)phosphoryl]-alpha-d-ribofuranosyl}-n-(prop-2-yn-1-yl)-9h-purin-6-amine
C[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(N)=O	NO8	(2~{s})-~{n}-[2-[[(2~{s})-1-[[(2~{s},3~{r})-3-[(2~{s},3~{r},4~{r},5~{r},6~{r})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-[[(2~{s})-1-[(2~{s})-2-aminocarbonylpyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-1-[(2~{s})-2-azanylpropanoyl]pyrrolidine-2-carboxamide
Cc1oc(C)c(c1C(O)=O)[S](N)(=O)=O	NO9	2,5-dimethyl-4-sulfamoyl-furan-3-carboxylic acid
OC(=O)COc1cccc2ccccc12	NOA	naphthyloxyacetic acid
[Li]OB(O)OB(O)O	NOB	(dihydroxyboranyloxy-hydroxy-boranyl)oxylithium
Nc1ncnc2n(cnc12)[C@@H]3C[C@@H](CO)[C@H](O)[C@H]3O	NOC	3-(6-amino-purin-9-yl)-5-hydroxymethyl-cyclopentane-1,2-diol
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H](NCCO)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO	NOD	n-ethylhydroxy-doxorubicin
CCN=O	NOE	nitrosoethane
CC1C(C)C(C)C(C)C1C.CC(C)(C)OC(=O)N2[Ir](Cl)[n+]3cccc4c(NC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)ccc2c34	NOF	tert-butyl 7'-[5-[(3as,4s,6ar)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-chloranyl-2,3,4,5,6-pentamethyl-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,2'-3-aza-1-azonia-2$l^{8}-iridatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaene]-3'-carboxylate
CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C	NOG	13-beta-ethyl-17-alpha-ethynyl-17-beta-hydroxygon-4-en-3-one
ONC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	NOH	2'-deoxy-n-hydroxycytidine 5'-(dihydrogen phosphate)
Cn1cncc1NC(=O)Cc2cccc(Cl)c2	NOI	2-(3-chlorophenyl)-n-(1-methyl-1h-imidazol-5-yl)acetamide
OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	NOJ	1-deoxynojirimycin
CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O	NOK	2-acetamido-1,2-dideoxynojirmycin
C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O	NOL	n-[(benzyloxy)carbonyl]-o-(tert-butyl)-l-threonyl-3-cyclohexyl-n-[(1s)-2-hydroxy-1-{[(3s)-2-oxopyrrolidin-3-yl]methyl}ethyl]-l-alaninamide
C[C@@H]1O[C@H]2CC(=O)O[C@@H]2C3=C1C(=O)c4c(O)cccc4C3=O	NOM	7-hydroxy-5-methyl-3,3a,5,11b-tetrahydro-1,4-dioxa-cyclopenta[a]anthracene-2,6,11-trione
CCCCCCCCC(=O)OC	NON	methyl nonanoate (ester)
CCCCCCCC(=O)NC1=CC(=O)CCC1	NOO	n-(3-oxocyclohex-1-en-1-yl)octanamide
Cc1c(O)c(C=O)c(CO[P](O)(O)=O)c[n+]1[O-]	NOP	pyridoxal-5'-phosphate-n-oxide
COc1ccc(cc1)[S](=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCCN	NOQ	(1r,2r)-n-(2-aminoethyl)-2-{[(4-methoxyphenyl)sulfonyl]methyl}cyclohexanecarboxamide
CC(C)OC(=O)[C@H](O)[C@@H](N)CC1CCCCC1	NOR	cyclohexyl-norstatine
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23	NOS	inosine
N[C@@H](CCCCN=[N+]=[N-])C(O)=O	NOT	6-azido-l-lysine
N[C@@H](CCNc1ccccn1)C(O)=O	NOU	(2s)-2-amino-4-[(pyridin-2-yl)amino]butanoic acid
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)O)OC1(C)C	NOV	novobiocin
Cn1nc(cc1C(=O)N[C@@H](Cc2cccc(C)c2)C(=O)NCC=N)C(C)(C)C	NOW	nalpha-[(3-tert-butyl-1-methyl-1h-pyrazol-5-yl)carbonyl]-n-[(2z)-2-iminoethyl]-3-methyl-l-phenylalaninamide
OC(=O)CCCC(=O)Nc1ccc(CC[N+]2([O-])CCCCC2)cc1	NOX	n-(para-glutaramidophenyl-ethyl)-piperidinium-n-oxide
OC[C@H]1CN[C@H](O)[C@@H](O)[C@@H]1O	NOY	(2r,3s,4r,5r)-5-(hydroxymethyl)piperidine-2,3,4-triol
OC[C@H]1CN[C@@H](O)[C@@H](O)[C@@H]1O	NOZ	(2s,3s,4r,5r)-5-(hydroxymethyl)piperidine-2,3,4-triol
OC(=O)CCCCCNC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O	NP	4-hydroxy-3-nitrophenylacetyl-epsilon-aminocaproic acid
CCCNO	NP0	n-hydroxypropan-1-amine
Cc1ccc(NCCCN)c(c1)[N+]([O-])=O	NP1	n-(3-aminopropyl)-4-methyl-2-nitrobenzenamine
NCCCNc1ccccc1[N+]([O-])=O	NP2	n-(3-aminopropyl)-2-nitrobenzenamine
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2ccc(c2)[N+]([O-])=O	NP3	1-[2-deoxy-ribofuranosyl]-1h-[3-nitro-pyrrol]-5'-phosphate
Oc1cc(O)c2C(=O)OCC\C=C/CCCC(=O)Cc2c1Cl	NP4	(5z)-12-chloro-13,15-dihydroxy-4,7,8,9-tetrahydro-2-benzoxacyclotridecine-1,10(3h,11h)-dione
Oc1cc(O)c2C(=O)OCC/C=C/CCCC(=O)Cc2c1Cl	NP5	(5e)-12-chloro-13,15-dihydroxy-4,7,8,9-tetrahydro-2-benzoxacyclotridecine-1,10(3h,11h)-dione
CCCC(=O)N[C@@H]\1[C@@H](O)[C@H](O)[C@@H](CO)OC\1=N\OC(=O)Nc2ccccc2	NP6	[[(3r,4r,5s,6r)-3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] n-phenylcarbamate
CN1CCN(CC1)c2ccc(cc2NC(=O)c3ccccc3Cl)[N+]([O-])=O	NP7	2-chloro-n-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
COc1cncc(c1)c2cnc(NC3CCNCC3)c4NC(=O)C(=Cc24)C	NP8	5-(5-methoxypyridin-3-yl)-3-methyl-8-[(piperidin-4-yl)amino]-1,2-dihydro-1,7-naphthyridin-2-one
OC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O	NPA	2-(4-hydroxy-3-nitrophenyl)acetic acid
OB(O)c1cccc(c1)[N+]([O-])=O	NPB	3-nitrophenylboronic acid
Oc1ccc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O	NPC	4-hydroxy-3-nitrophenylacetyl-epsilon-aminocaproic acid anion
C[C@@H](Cc1cccc2ccccc12)C=O	NPD	2-methyl-3-naphthalen-1-yl-propionaldehyde
OC(=O)CCCC[P]([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O	NPE	5-(para-nitrophenyl phosphonate)-pentanoic acid
C[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O	NPF	2-nitrophenyl beta-d-fucopyranoside
OC(=O)CCC(=O)N[C@@H](C(O)=O)c1ccccc1	NPG	n-succinyl phenylglycine
N[C@@H](CSCC(=O)Nc1cc2cccnc2c3ncccc13)C(O)=O	NPH	cysteine-methylene-carbamoyl-1,10-phenanthroline
N[C@@H](CCCCC(O)=O)C(O)=O	NPI	(2s)-2-aminoheptanedioic acid
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)Oc3ccc(cc3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O	NPJ	4-nitrophenyl 4-o-alpha-d-glucopyranosyl-alpha-d-galactopyranoside
C[C@@H](OC(=O)N1[C@H]2CS[C@H](CCCCC(O)=O)[C@H]2NC1=O)c3cc4OCOc4cc3[N+]([O-])=O	NPK	5-[(3as,4r,6ar)-1-{[(1r)-1-(6-nitro-1,3-benzodioxol-5-yl)ethoxy]carbonyl}-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoic acid
Cc1c(O)c(CN)c(CO[P](O)(O)=O)c[n+]1C	NPL	n-methyl-4-deoxy-4-amino-pyridoxal-5-phosphate
C(c1ccc(cc1)N=Cc2ccccn2)c3ccc(cc3)N=Cc4ccccn4	NPM	n-[(1e)-pyridin-2-ylmethylene]-n-[4-(4-{[(1e)-pyridin-2-ylmethylene]amino}benzyl)phenyl]amine
CCC[N+]#[C-]	NPN	n-propyl isocyanide
Oc1ccc(cc1)[N+]([O-])=O	NPO	p-nitrophenol
CC1(C)CC(CC(C)(C)N1[O-])Nc2cc(NCCN)c(cc2[N+]([O-])=O)[N+]([O-])=O	NPP	n-(2-amino-ethyl)-4,6-dinitro-n'-(2,2,6,6-tetramethyl-1-oxy-piperidin-4-yl)-benzene-1,3-diamine
CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(O)=O	NPQ	n-acetyl naphthylalanine
NC1=NC(=O)C2=C(NCC(=N2)[C@H](O)[C@@H](O)CO)N1	NPR	2-amino-7,8-dihydro-6-(1,2,3-trihydroxypropyl)-4(1h)-pteridinone
COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O	NPS	(2s)-2-(6-methoxynaphthalen-2-yl)propanoic acid
CC(C)(C)CN	NPT	neopentylamine
C[C@@H](N)[C@H](O)c1ccccc1	NPU	(1r,2r)-2-amino-1-phenylpropan-1-ol
OC(=O)c1ccc(cc1)c2cc3cccnc3c(n2)c4cccc(c4)[N+]([O-])=O	NPV	4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid
NC(=O)C1=CN([C@@H](O)CC1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	NPW	beta-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide phosphate
COc1ccc2cc(ccc2c1)[C@@H](C)C(O)=O	NPX	(2r)-2-(6-methoxynaphthalen-2-yl)propanoic acid
c1ccc2ccccc2c1	NPY	naphthalene
Cn1nc(c2ccc3ccccc3c2)c4c(N)ncnc14	NPZ	1-methyl-3-naphthalen-2-yl-1h-pyrazolo[3,4-d]pyrimidin-4-amine
OC1=CC(=O)c2ccccc2C1=O	NQ	2-hydroxynaphthoquinone
ClCC(=O)NCC1CCN(CC1)C(=O)C2(CC2)Nc3ccc(Cl)cc3	NQ0	2-chloranyl-n-[[1-[1-[(4-chlorophenyl)amino]cyclopropyl]carbonylpiperidin-4-yl]methyl]ethanamide
Fc1ccc2Nc3ccccc3C(=O)N(Cc4ccccc4)c2c1	NQ1	10-benzyl-8-fluoro-5,10-dihydro-11h-dibenzo[b,e][1,4]diazepin-11-one
COc1ncc(cc1N[S](C)(=O)=O)c2cc3COCc3c(OCCN4CCC(CC4)C(C)(C)O)c2	NQ2	~{n}-[2-methoxy-5-[7-[2-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]methanesulfonamide
Cc1ccncc1N2C=CN(c3cccc(Cl)c3)C2=O	NQ3	(1m,3p)-1-(3-chlorophenyl)-3-(4-methylpyridin-3-yl)-1,3-dihydro-2h-imidazol-2-one
NC1=NC(=O)N(C=C1)[C@@H]2CC[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2	NQ4	[[(2~{r},5~{s})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
COCC[S](=O)(=O)Nc1cc(cnc1OC)c2cc3COCc3c(OC[C@H]4CN(CCO4)C5COC5)c2	NQ5	2-methoxy-~{n}-[2-methoxy-5-[7-[[(2~{r})-4-(oxetan-3-yl)morpholin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]ethanesulfonamide
N[C@@H](CC(=O)Nc1ccccn1)C(O)=O	NQ6	n-(pyridin-2-yl)-l-asparagine
C[C@@H]([C@@H]1OC(=NC1=O)N)c2c[nH]c3ccccc23	NQ7	(5s)-2-amino-5-[(1r)-1-(1h-indol-3-yl)ethyl]-1,3-oxazol-4(5h)-one
C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC2	NQ8	(5~{s},8~{s},9~{s},10~{s},13~{s},14~{s})-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
N[C@H]1CC[C@](CC1)(Oc2ccc(Cl)cc2)C(=O)N3CC[C@@H](CC3)CNC(=O)CCl	NQ9	n-[[1-[4-azanyl-1-(4-chloranylphenoxy)cyclohexyl]carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)NC5CC5	NQB	n-cyclopropyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]benzamide
CN1C(=O)N(CCc2cccc(Cl)c2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)C=CCC4=O	NQC	3-[2-(3-chlorophenyl)ethyl]-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexa-1,3-dien-1-yl)carbonyl-quinazoline-2,4-dione
C\C(CC\C=C(\C)C(O)=O)=C/CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1	NQD	(2z,6e,10e)-13-[(2r)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2h-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid
CN1C(=O)N(C)c2cc(Nc3ncccc3C#N)ccc12	NQE	2-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile
CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c3cnc4NC(=O)[C@H](N)CCc4c3	NQF	(2e)-3-[(7r)-7-amino-8-oxo-6,7,8,9-tetrahydro-5h-pyrido[2,3-b]azepin-3-yl]-n-methyl-n-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CCOC(=O)C[C@H](O)C(=O)N[C@@H](CCC#N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	NQG	5-azanylidyne-n-[(2s)-4-ethoxy-2-hydroxy-4-oxobutanoyl]-l-norvalyl-l-arginyl-l-tryptophanamide
Clc1nccc(NCC2CC2)c1C#N	NQH	2-chloranyl-4-(cyclopropylmethylamino)pyridine-3-carbonitrile
CCOC(=O)C[C@@H](O)C(=O)N[C@@H](CC=C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	NQI	n~2~-[(2s)-2-{[(2r)-4-ethoxy-2-hydroxy-4-oxobutanoyl]amino}pent-4-enoyl]-l-arginyl-l-tryptophanamide
COC(=O)[C@@H](Cc1ccccc1)NC(=O)c2sc(c(C)c2)[S](=O)(=O)Nc3cc(ccc3Cl)C(F)(F)F	NQJ	methyl n-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-d-phenylalaninate
CN1C(=O)N(C)c2cc(Nc3ccnc(Cl)c3C#N)ccc12	NQK	2-chloranyl-4-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile
ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCNCC2)Nc3ccccc3	NQL	2-chloranyl-n-[[1-(4-phenylazanylpiperidin-4-yl)carbonylpiperidin-4-yl]methyl]ethanamide
OC(=O)\C=C(CC(=O)C(O)=O)\C(O)=O	NQM	(1e)-4-oxobut-1-ene-1,2,4-tricarboxylic acid
C[C@@H](O)CCN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12	NQN	2-chloranyl-4-[[1-methyl-3-[(3~{r})-3-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile
Cc1ccnnc1NC(=O)Cc2cccc(Cl)c2	NQO	2-(3-chlorophenyl)-n-(4-methylpyridazin-3-yl)acetamide
COc1cc(ccc1Nc2ccc3N(CCC=C)C(=O)[C@@H](C)N(C4CCOCC4)c3n2)C(=O)NC5CCN(C)CC5	NQP	4-{[(3r)-1-(but-3-en-1-yl)-3-methyl-4-(oxan-4-yl)-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-3-methoxy-n-(1-methylpiperidin-4-yl)benzamide
CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3ccnc(Cl)c3C#N)ccc12	NQQ	2-chloranyl-4-[[1-methyl-3-(3-methyl-3-oxidanyl-butyl)-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile
Cc1nc2ccccc2c3oc(cc13)C(=O)N4CCCCC4	NQR	(4-methylfuro[3,2-c]quinolin-2-yl)(piperidin-1-yl)methanone
OCCSC1=CC(=O)c2ccccc2C1=O	NQS	2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione
CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)n4nc(C)cc4C)ccc12	NQT	5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one
ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCCC2)Oc3ccc(Cl)cc3	NQU	2-chloranyl-n-[[1-[1-(4-chloranylphenoxy)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
CC(C)Oc1cc(ccc1Nc2ccc3N(C)C(=O)[C@@H](C)N(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5	NQV	4-{[(3r)-4-cyclopentyl-1,3-dimethyl-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-n-(1-methylpiperidin-4-yl)-3-[(propan-2-yl)oxy]benzamide
C[C@@H]1CN(C[C@H](C)O1)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)N(CCC(C)(C)O)c4c3)n2	NQW	5-[[5-chloranyl-2-[(2~{s},6~{r})-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one
CN1C(=O)N(C(=O)c2c(C)c(ccc12)[C@H](O)C3[C@H](O)CCC[C@H]3O)c4nc(C)cc(C)n4	NQX	6-[(r)-[(2r,6r)-2,6-bis(oxidanyl)cyclohexyl]-oxidanyl-methyl]-3-(4,6-dimethylpyrimidin-2-yl)-1,5-dimethyl-quinazoline-2,4-dione
COc1cc(ccc1Nc2ccc3N(C)C(=O)[C@H]4CCCCN4c3n2)C(=O)NC5CCN(C)CC5	NQY	3-methoxy-4-{[(6ar)-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5h-dipyrido[1,2-a:3',2'-e]pyrazin-2-yl]amino}-n-(1-methylpiperidin-4-yl)benzamide
C[C@@H]1CN(C[C@H](C)C1(F)F)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)N(CCC(C)(C)O)c4c3)n2	NQZ	5-[[2-[(3~{s},5~{r})-4,4-bis(fluoranyl)-3,5-dimethyl-piperidin-1-yl]-5-chloranyl-pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one
N[C@H]1COC[C@@H]1N(CC(O)=O)C(=O)Cn2cnc3c(N)ncnc23	NR0	n-[(3r,4r)-4-aminooxolan-3-yl]-2-(6-amino-9h-purin-9-yl)-n-(2-oxoethyl)acetamide
O[C@H]1C[NH2+]C[C@@H]1CO[P](O)(O)=O	NR1	(3r,4r)-3-hydroxy-4-[(phosphonooxy)methyl]pyrrolidinium
Cc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2ccc(cc2)[S](N)(=O)=O	NR2	n-({[4-(aminosulfonyl)phenyl]amino}carbonyl)-4-methylbenzenesulfonamide
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O[S]([O-])(=O)=O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	NR3	(1s,2r,3s,4s)-1-{(1s)-2-[(2r,3s,4s)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl}-2,3,4,5-tetrahydroxypentyl sulfate
OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[S]([O-])(=O)=O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	NR4	(1s,2r,3s,4r)-1-{(1s)-2-[(2r,3s,4s)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl}-2,3,4,5-tetrahydroxypentyl sulfate
CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)N4CC(C)(C)OC(C)(C)C4)ccc12	NR5	5-[[5-chloranyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one
ClCC(=O)NCC1CCN(CC1)C(=O)C2(CC2)Oc3ccc(Cl)cc3	NR6	2-chloranyl-n-[[1-[1-(4-chloranylphenoxy)cyclopropyl]carbonylpiperidin-4-yl]methyl]ethanamide
COC(=O)Nc1ccc2c(NC(=O)CC/C=C/C[C@H](N3CC[C@@H](CC3=O)c4cccc(Cl)c4)c5[nH]cc2n5)c1	NR7	methyl [(5e,8s)-8-[(4s)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2h-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
CC[C@H](O)CN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12	NR8	2-chloranyl-4-[[1-methyl-3-[(2~{s})-2-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile
O=C\1N=C(NCc2sccc2)SC\1=C\c3ccc4ncccc4c3	NR9	(5z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5h)-one
Oc1cc(O)c2C(=O)c3cc(O)c(O)cc3Oc2c1	NRA	norathyriol
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C	NRB	narbomycin
COC(=O)[C@@H](C(=O)Nc1cnccc1C)c2cccc(Cl)c2	NRC	methyl (2r)-2-(3-chlorophenyl)-3-[(4-methylpyridin-3-yl)amino]-3-oxopropanoate
NCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O	NRD	(6-azanyl-1-oxidanyl-1-phosphono-hexyl)phosphonic acid
COc1c(F)cccc1C(=O)N2C[C@@H](C)CC[C@H]2CNc3ccc(Br)cn3	NRE	[(2~{s},5~{s})-2-[[(5-bromanylpyridin-2-yl)amino]methyl]-5-methyl-piperidin-1-yl]-(3-fluoranyl-2-methoxy-phenyl)methanone
CNC1=C(Cl)C(=O)N(N=C1)c2cccc(c2)C(F)(F)F	NRF	norflurazon
N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(O)=O	NRG	n-omega-nitro-l-arginine
[nH]1c2ccccc2c3ccncc13	NRH	norharmane
O[C@H]1CNC[C@@H]1CO[P](O)(O)=O	NRI	phosphoric acid mono-(4-hydroxy-pyrrolidin-3-ylmethyl) ester
COC(=O)Nc1ccc2c(NC(=O)CC/C=C/C[C@H](N3CC[C@@H](OC3=O)c4cccc(Cl)c4)c5[nH]cc2n5)c1	NRJ	methyl [(5e,8s)-8-[(6r)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2h-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4cccc(F)c4)c(C)n1	NRK	(1~{r},2~{s})-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-~{n}-(5-fluoranylpyridin-2-yl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide
N[C@H]1COC[C@@H]1N(CC(O)=O)C(=O)CN2C=CC(=NC2=O)N	NRL	n-[(3r,4r)-4-aminooxolan-3-yl]-n-[(4-amino-2-oxopyrimidin-1(2h)-yl)acetyl]glycine
Cc1cc(Nc2nccn3c(cnc23)c4c[nH]nc4)sn1	NRM	n-(3-methylisothiazol-5-yl)-3-(1h-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine
Nc1ncnc2n(cnc12)[C@@H]3C[C@H](O)[C@@H](O)[C@H]3O	NRN	(1s,2r,3s,4r)-4-(6-aminopurin-9-yl)cyclopentane-1,2,3-triol
CCC\C(=C\c1oc(cc1)c2cccc(c2)C(O)=O)[N+]([O-])=O	NRO	3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid
CC(C)CC(=N)C1=NC(=C/c2ccc(O)cc2)/C(=O)N1CC(O)=O	NRP	{4-[(4-hydroxyphenyl)methylidene]-2-[(1e)-3-methylbutanimidoyl]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
CSCCC(=N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O	NRQ	{(4z)-4-(4-hydroxybenzylidene)-2-[3-(methylthio)propanimidoyl]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
CN(C)\C=C/C(=O)c1ccc2[nH]c3ncc(cc3c2c1)c4ccc(cc4)N5CCN(C)CC5	NRR	3-(dimethylamino)-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-9~{h}-pyrido[2,3-b]indol-6-yl]prop-2-en-1-one
CN(c1ccc2ccccc2c1)[S](=O)(=O)c3ccc4NC(=O)C(=O)Nc4c3	NRS	n-methyl-n-(naphthalen-2-yl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
Nc1nc2[nH]cnc2c(OC[C@@H]3CCCO3)n1	NRT	6-(tetrahydro-2-furanylmethoxy)-9h-purin-2-amine
N.N.N.N.N.N.[Ru+3]	NRU	ruthenium (iii) hexaamine ion
CCN(CC)CCSc1nnc2c3cc(F)ccc3n(C)c2n1	NRV	n,n-diethyl-2-[(8-fluoro-5-methyl-5h-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethan-1-amine
CN(Cc1cccnc1)C(=O)c2onc(C)c2	NRW	n,3-dimethyl-n-[(pyridin-3-yl)methyl]-1,2-oxazole-5-carboxamide
Clc1cccc(CC(=O)Nc2ncn3ccccc23)c1	NRX	2-(3-chlorophenyl)-n-[(4s)-imidazo[1,5-a]pyridin-1-yl]acetamide
Fc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(F)cc4	NRY	1-(4-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium
COc1ccc(cc1)[S](=O)(=O)N2CCC[C@H]2C(=O)Nc3cc(C)cc(C)c3	NRZ	(2~{s})-~{n}-(3,5-dimethylphenyl)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carboxamide
CC(C)CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C	NS0	all-trans-1,2-dihydroneurosporene
CC(C)CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C	NS1	15-trans-1,2-dihydroneurosporene
COc1ccc(n2nccn2)c(c1)C(=O)N3CCC[C@@]3(C)c4[nH]c5c(C)c(Cl)ccc5n4	NS2	[(2~{s})-2-(6-chloranyl-7-methyl-1~{h}-benzimidazol-2-yl)-2-methyl-pyrrolidin-1-yl]-[5-methoxy-2-(1,2,3-triazol-2-yl)phenyl]methanone
CN1CCN(CC1)[S](=O)(=O)c2cc3c(N[C@@H](N[S]3(=O)=O)C4CCCC4)cc2C	NS3	(3s)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2h-1,2,4-benzothiadiazine 1,1-dioxide
C[S](=O)(=O)Nc1ccc(cc1OC2CCCCC2)[N+]([O-])=O	NS4	n-[2-(cyclohexyloxy)-4-nitrophenyl]methanesulfonamide
CC(C)CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C	NS5	15-cis-1,2-dihydroneurosporene
CN1CCN(CC1)[S](=O)(=O)c2ccc3C[C@@H](N[S](=O)(=O)c3c2)C4CCCC4	NS6	(3r)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2h-1,2-benzothiazine 1,1-dioxide
CN1CCN(CC1)[S](=O)(=O)c2cc3c(C[C@@H](N[S]3(=O)=O)C4CCCC4)cc2C	NS7	(3r)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2h-1,2-benzothiazine 1,1-dioxide
[O-][N+](=O)/C=C/c1ccccc1	NS8	trans beta nitrostyrene
CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12	NS9	(2s,3s)-3-{[7-(benzylamino)-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino}butane-1,2,4-triol
ClC(Cl)C(=O)Nc1ccccc1	NSA	2,2-dichloro-n-phenyl-acetamide
C[N+](C)(C)CCC[S](O)(=O)=O	NSB	n,n,n-trimethyl-3-sulfopropan-1-aminium
Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1	NSC	n,n'-bis(4-amino-2-methylquinolin-6-yl)urea
NCCCNCCCN	NSD	n-(3-aminopropyl)propane-1,3-diamine
N#Cc1cccc(c1)c2onc(n2)c3cccnc3	NSE	3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
N[C@H]1COC[C@@H]1N(CC(O)=O)C(=O)CN2C=C(I)C(=O)NC2=O	NSF	n-[(3r,4r)-4-aminooxolan-3-yl]-n-[(5-iodo-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)acetyl]glycine
C[C@H]1N[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2S1	NSG	(2s,3ar,5r,6r,7r,7ar)-5-(hydroxymethyl)-2-methyl-2,3a,5,6,7,7a-hexahydro-1h-pyrano[3,2-d][1,3]thiazole-6,7-diol
COc1ccc(cc1)c2c3ccccc3n(Cc4cccc(c4)C(F)(F)F)c2C(=O)N[S](=O)(=O)c5ccccc5	NSI	3-(4-methoxyphenyl)-n-(phenylsulfonyl)-1-[3-(trifluoromethyl)benzyl]-1h-indole-2-carboxamide
Oc1cccc(CN2CCSCC2)c1	NSJ	3-[(thiomorpholin-4-yl)methyl]phenol
NCCCC[C@H](NC(=O)CCC(O)=O)C(O)=O	NSK	n-succinyl lysine
Oc1ccc(cc1)N=Nc2ccccc2	NSL	4-hydroxyazobenzene
CN=O	NSM	nitrosomethane
CC(=[NH+][C@@H](CC([O-])=O)C(N)=O)C(N)=O	NSN	n~2~-(2-amino-1-methyl-2-oxoethylidene)asparaginate
CN1CCN(CC1)c2ccc(Nc3nc(Nc4cccc(NC(=O)C=C)c4)c5cc(F)ccc5n3)cc2	NSO	~{n}-[3-[[6-fluoranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide
Cc1ncc(CN)c(N)n1	NSP	5-(aminomethyl)-2-methylpyrimidin-4-amine
O[C@H]1[C@H](O)[C@@H](C[S](O)(=O)=O)O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H]1O	NSQ	4-nitrophenyl alpha-d-6-sulfoquinovoside
Clc1ccc2OCC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1	NSR	(4r)-6-chloro-n-(isoquinolin-4-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
NC(=O)C[C@H]([NH3+])C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	NSS	5'-o-[n-(l-asparaginyl)sulfamoyl]adenosine
OC(=O)c1sccc1[S](=O)(=O)Nc2cccc(c2)[N+]([O-])=O	NST	3-{[(3-nitroaniline]sulfonyl}thiophene-2-carboxylic acid
CC1=CN(CC(=O)N(CC(O)=O)[C@H]2COC[C@@H]2N)C(=O)NC1=O	NSU	n-[(3r,4r)-4-aminooxolan-3-yl]-n-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)acetyl]glycine
Cc1sc(CN2CCNCC2)cn1	NSV	1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine
Oc1ccc(CN2Nc3c(Cc4ccccc4)nc(c[n+]3C2=O)c5ccc(O)cc5)cc1	NSW	3-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-5-(phenylmethyl)-1$l^{4},4,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
NC(=N)NCCC[C@@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(cc1)c2ccccc2)NC(=O)Cc3ccc(cc3)c4ccccc4)C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)NCCc6ccccc6	NSX	n~2~,n~6~-bis(biphenyl-4-ylacetyl)-l-lysyl-d-arginyl-n-(2-phenylethyl)-l-tyrosinamide
NC(=N)NCCC[C@@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(cc1)c2ccccc2)NC(=O)Cc3ccc(cc3)c4ccccc4)C(=O)N[C@@H](Cc5ccccc5)C(=O)NCCc6ccccc6	NSY	n~2~,n~6~-bis(biphenyl-4-ylacetyl)-l-lysyl-d-arginyl-n-(2-phenylethyl)-l-phenylalaninamide
CSC[C@H](NC(=O)Cc1ccc(cc1)c2ccccc2)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCc4ccccc4	NSZ	n-(biphenyl-4-ylacetyl)-s-methyl-l-cysteinyl-d-arginyl-n-(2-phenylethyl)-l-phenylalaninamide
Cn1cc(NC(=O)c2cc(NC(=O)CNC(N)=N)cn2C)cc1C(=O)NCCC(N)=N	NT	netropsin
O=C(Cc1occc1)Nc2ncc(nc2Cc3ccccc3)c4ccccc4	NT0	n-(3-benzyl-5-phenylpyrazin-2-yl)-2-(furan-2-yl)acetamide
COC[C@@H]1C[C@H](OC)[C@@H](OC)[C@H](O1)O[C@@H]2[C@@H](COC)O[C@@H](O[C@@H]3[C@@H](CO[S](O)(=O)=O)O[C@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]4C(O)O)O[C@@H]5[C@@H](CO[S](O)(=O)=O)O[C@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6C(O)O)O[C@@H]7[C@@H](CO[S](O)(=O)=O)OC[C@H](O[S](O)(=O)=O)[C@H]7OC)[C@H](O[S](O)(=O)=O)[C@H]5O[S](O)(=O)=O)[C@H](OC)[C@H]3OC)[C@H](OC)[C@H]2OC	NT1	heparin heptasaccharide
O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O	NT2	2,3,4,6-tetra-o-sulfohexopyranose
[Fe++].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.N#[OH+]	NT3	nitroprusside ion
N[C@H]1CC[C@@H](CC1)NC(=O)c2cc(Oc3ccc(cc3)C(N)=N)cc(Oc4ccc(cc4)C(N)=N)c2	NT4	n-(trans-4-aminocyclohexyl)-3,5-bis(4-carbamimidoylphenoxy)benzamide
C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)ccc3c4ncccn4	NT5	[(2~{r},5~{r})-5-[(5-fluoranylpyridin-2-yl)oxymethyl]-2-methyl-piperidin-1-yl]-(5-methyl-2-pyrimidin-2-yl-phenyl)methanone
Clc1cnc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1Cl	NT6	(3s,5s,7s)-n-(4,5-dichloropyridin-2-yl)adamantane-1-carboxamide
Cc1cccc(NC(=O)CN2CCOCC2)c1C	NT7	n-(2,3-dimethylphenyl)-2-(morpholin-4-yl)acetamide
CCCCCCCCCC(N)([P](O)(O)=O)[P](O)(O)=O	NT8	(1-azanyl-1-phosphono-decyl)phosphonic acid
CNCc1ccc(cc1)c2sccc2	NT9	~{n}-methyl-1-(4-thiophen-2-ylphenyl)methanamine
OC(=O)CN(CC(O)=O)CC(O)=O	NTA	nitrilotriacetic acid
CC(C)(C)N	NTB	tertiary-butylamine
OC(=O)C[C@@](O)(C[N+]([O-])=O)C(O)=O	NTC	2-hydroxy-2-nitromethyl succinic acid
OC(c1ccc(cc1[N+]([O-])=O)C(F)(F)F)=C2C(=O)CCCC2=O	NTD	2-{hydroxy[2-nitro-4-(trifluoromethyl)phenyl]methylene}cyclohexane-1,3-dione
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8\C=C\[N+]([O-])=O)C)c(C)c7C=C	NTE	[3,3'-{7-ethenyl-3,8,13,17-tetramethyl-12-[(e)-2-nitroethenyl]porphyrin-2,18-diyl-kappa~4~n~21~,n~22~,n~23~,n~24~}dipro panoato(2-)]iron
OC[C@H]1O[C@@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O	NTF	n-(trifluoroacetyl)-beta-d-glucopyranosylamine
N#Cc1ccc(cn1)N2CCCOCC2	NTG	5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@H]2OC(=O)CCC(O)=O	NTH	succinic acid mono-(13-methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl) ester
CC(=O)Oc1ccccc1C(=O)Nc2sc(cn2)[N+]([O-])=O	NTI	2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate
CCO[P@H](=O)N(C)C	NTJ	r-ethyl n,n-dimethylphosphonamidate
CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC	NTK	2,3-di(butanoyloxy)propyl butanoate
CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(=CC[C@H]2NC(C)=O)CN)[C@H](O)[C@H]1O[C@H]3OC[C@](C)(O)[C@@H](NC)[C@H]3O	NTL	n-[(2s,3r)-2-{[(1r,2s,3s,4r,6s)-6-amino-3-{[3-deoxy-4-c-methyl-3-(methylamino)-beta-l-lyxopyranosyl]oxy}-4-(ethylamino)-2-hydroxycyclohexyl]oxy}-6-(aminomethyl)-3,4-dihydro-2h-pyran-3-yl]acetamide
OC(=O)c1cccnc1C(O)=O	NTM	quinolinic acid
NC(=N)c1ccncc1	NTN	isonicotinamidine
CO[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](CO[S](O)(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]5N[S](O)(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](O[S](O)(=O)=O)[C@H]3N[S](O)(=O)=O)[C@H](O)[C@H]2O[S](O)(=O)=O)C(O)=O)[C@H](O)[C@H]1N[S](O)(=O)=O	NTO	trisulfoamino heparin pentasaccharide
CO[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](CO[S](O)(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](CO[S](O)(=O)=O)[C@@H](OC)[C@H](OC)[C@H]5O[S](O)(=O)=O)[C@H](OC)[C@H]4OC)C(O)=O)[C@H](O[S](O)(=O)=O)[C@H]3O[S](O)(=O)=O)[C@H](OC)[C@H]2O[S](O)(=O)=O)C(O)=O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O	NTP	heparin pentasaccharide
Cc1[nH]nc2NC(=O)C=C([C@@H]3CC[C@H](CC3)NC(=O)[C@@H]4CC4(F)F)c12	NTQ	(1~{s})-2,2-bis(fluoranyl)-~{n}-[4-(3-methyl-6-oxidanylidene-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]cyclopropane-1-carboxamide
N[C@@H](C(O)=O)c1ccc(O)c(O)c1	NTR	meta-hydroxy beta nor-tyrosine
[O-][S](=O)(=O)c1ccc2c(c1)cc(cc2[S]([O-])(=O)=O)[S]([O-])(=O)=O	NTS	naphthalene trisulfonate
CN1C[C@]2(CO[P](O)(O)=O)O[C@H]([C@H](O1)[C@@H]2O)N3C=C(C)C(=O)NC3=O	NTT	[(1r,5r,7r,8s)-8-hydroxy-3-methyl-7-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-2,6-dioxa-3-azabicyclo[3.2.1]oct-5-yl]methyl dihydrogen phosphate
CSC(N)=NCCCCCCCCCCCCCCN=C(N)SC	NTU	n1,n14-bis((s-methyl)isothioureido)tetradecane
Cc1c(Cl)cccc1NC(=O)[C@@H]2CCCO2	NTV	(2s)-n-(3-chloro-2-methylphenyl)oxolane-2-carboxamide
Cc1n[nH]c2NC(=O)C=C([C@H]3CC[C@@H](CC3)CC#N)c12	NTW	2-[4-(3-methyl-6-oxidanylidene-1,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]ethanenitrile
N[C@H]1CC[C@@H](CC1)NC(=O)c2cc(OCc3cccc(c3)C(N)=N)cc(OCc4cccc(c4)C(N)=N)c2	NTX	n-(trans-4-aminocyclohexyl)-3,5-bis[(3-carbamimidoylbenzyl)oxy]benzamide
N[C@@H](C(O)=O)c1ccc(O)cc1	NTY	beta nor-tyrosine
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nnnn12	NTZ	nojirimycine tetrazole
Clc1cccc(CC(=O)Nc2cncc3ccncc23)c1	NU0	2-(3-chlorophenyl)-n-(2,6-naphthyridin-4-yl)acetamide
CC1=Nc2c(O)cccc2C(=O)N1	NU1	8-hydroxy-2-methyl-3-hydro-quinazolin-4-one
CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)c3coc(C)n3)C(=O)[C@H](NC1=O)C4Cc5ccccc5C4	NU2	(3~{r},6~{r})-6-[(2~{s})-butan-2-yl]-3-(2,3-dihydro-1~{h}-inden-2-yl)-1-[(1~{r})-1-(2-methyl-1,3-oxazol-4-yl)-2-morpholin-4-yl-2-oxidanylidene-ethyl]piperazine-2,5-dione
NC(=O)c1cccc2[nH]c(nc12)c3ccc(O)cc3	NU3	2-(4-hydroxyphenyl)-1h-benzimidazole-4-carboxamide
Cc1occc1C(=O)Nc2ccncc2	NU4	2-methyl-n-(pyridin-4-yl)furan-3-carboxamide
OCCCNCC[S](=O)(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1	NU5	3-({2-[(4-{[6-(cyclohexylmethoxy)-9h-purin-2-yl]amino}phenyl)sulfonyl]ethyl}amino)propan-1-ol
NC(=O)c1cccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)c1	NU6	3-[[6-(cyclohexylmethoxy)-9~{h}-purin-2-yl]amino]benzamide
CN1CCC(CC1)(CNC(=O)c2cccc(c2)c3noc(n3)C(F)(F)F)c4scc(n4)c5ccccc5	NU7	n-{[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
COc1cc(cnc1OC)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4ncccc4[S]2(=O)=O	NU8	2-(5,6-dimethoxypyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one
FC(F)(F)c1onc(n1)c2cccc(c2)C(=O)NCC3(CCOCC3)c4scc(n4)c5ccccc5	NU9	n-{[4-(4-phenyl-1,3-thiazol-2-yl)tetrahydro-2h-pyran-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CCn1cc(NC(=O)C2CCC2)cn1	NUA	n-(1-ethyl-1h-pyrazol-4-yl)cyclobutanecarboxamide
CN1C=C(C=C(C)C1=O)c2nc3ccccc3n2CC4CCOCC4	NUB	1,3-dimethyl-5-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]pyridin-2-one
CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c3cnc4NC(=O)[C@@H](N)CCc4c3	NUC	(2e)-3-[(7s)-7-amino-8-oxo-6,7,8,9-tetrahydro-5h-pyrido[2,3-b]azepin-3-yl]-n-methyl-n-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
Cc1cc(N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)c(N)cc1O	NUD	4-[(e)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-n-(pyridin-2-yl)benzenesulfonamide
Cc1cc(N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)c(N)c(C)c1O	NUE	4-[(e)-(2-amino-4-hydroxy-3,5-dimethylphenyl)diazenyl]-n-(pyridin-2-yl)benzenesulfonamide
Fc1cc2N|3=Cc4ccc(OCCN5CCCCC5)cc4O[Ni]|6|3Oc7cc(OCCN8CCCCC8)ccc7C=N|6c2cc1F	NUF	[2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappan)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappa o}(2-)]nickel (ii)
OC1CCN(CC1)CC2=CCSC2	NUG	1-[(2,5-dihydrothiophen-3-yl)methyl]piperidin-4-ol
COc1cccc(c1)C2=CN(C)C(=O)C=C2	NUH	5-(3-methoxyphenyl)-1-methyl-pyridin-2-one
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCC(=O)Nc3cc4CS[Fe@]56[S-]7[Fe@]89SCc%10cc(CS[Fe@@+]%11([S-]58)[S-]6[Fe@@+]7(SCc(c4)c3)[S-]9%11)cc(NC(=O)CNC(=O)CCCC[C@@H]%12SC[C@@H]%13NC(=O)N[C@H]%12%13)c%10	NUI	5-[(3~{a}~{s},4~{s},6~{a}~{r})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{n}-[2-[[20-[2-[5-[(3~{a}~{s},4~{s},6~{a}~{r})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethanoylamino]-2$l^{3},4,12,14$l^{3},16,24,25$l^{3},27$l^{3}-octathia-1$l^{4},3$l^{4},13$l^{4},15$l^{4}-tetraferranonacyclo[11.11.1.1^{1,13}.1^{6,10}.1^{18,22}.0^{2,15}.0^{3,14}.0^{3,25}.0^{15,27}]octacosa-6(28),7,9,18,20,22(26)-hexaen-8-yl]amino]-2-oxidanylidene-ethyl]pentanamide
CN([C@@H]1C[C@@H](O)C1)c2cc(C)nc(C)n2	NUJ	trans-3-[(2,6-dimethylpyrimidin-4-yl)(methyl)amino]cyclobutan-1-ol
OC(=O)c1sc2ccsc2c1	NUK	thieno[3,2-b]thiophene-5-carboxylic acid
COc1nc2c(C)cccc2cc1[C@@H](O)[C@@H]3[C@H](O)C=CC(C)(C)[C@H]3O	NUL	(1s,2r,3r)-2-[(s)-(2-methoxy-8-methyl-quinolin-3-yl)-oxidanyl-methyl]-6,6-dimethyl-cyclohex-4-ene-1,3-diol
Oc1ccc(CCNC(=O)c2ccccn2)cc1	NUM	n-[2-(4-hydroxyphenyl)ethyl]pyridine-2-carboxamide
CC(C)(C)C(=O)CSc1ncc2ccc3ccccc3c2n1	NUN	1-[(benzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCC2)Nc3ccccc3	NUO	2-chloranyl-~{n}-[[1-(1-phenylazanylcyclobutyl)carbonylpiperidin-4-yl]methyl]ethanamide
NC1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	NUP	6-aminouridine 5'-monophosphate
CN1C=C(C=CC1=O)c2nc[nH]c2c3ccc(F)cc3	NUQ	5-[5-(4-fluorophenyl)-1~{h}-imidazol-4-yl]-1-methyl-pyridin-2-one
CN(C(=O)Cc1cccc(Cl)c1)c2cncc3ccccc23	NUR	2-(3-chlorophenyl)-n-(isoquinolin-4-yl)-n-methylacetamide
COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5ccc(Cl)cc5	NUT	4-({(4s,5r)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1h-imidazol-1-yl}carbonyl)piperazin-2-one
CC(C)(C)C(=O)CSc1ncc2CCc3ncccc3c2n1	NUU	1-{[(10ap)-5,6-dihydropyrido[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one
CNC(=O)c1ccc2n(CC3CCN(CC3)C(C)=O)c(nc2c1)c4cc(C)c(O)c(C)c4	NUW	2-(3,5-dimethyl-4-oxidanyl-phenyl)-1-[(1-ethanoylpiperidin-4-yl)methyl]-~{n}-methyl-benzimidazole-5-carboxamide
CCC(F)(F)C(=O)C[S@@](=O)c1ccc(cc1Cl)C(=O)N2CCN([C@@H](C)[C@@H]2C)c3cccc(Cl)c3	NUX	1-[(~{r})-[2-chloranyl-4-[(2~{s},3~{s})-4-(3-chlorophenyl)-2,3-dimethyl-piperazin-1-yl]carbonyl-phenyl]sulfinyl]-3,3-bis(fluoranyl)pentan-2-one
CC(C)N1CCN(CC1)C(=O)c2sccc2	NUY	[4-(propan-2-yl)piperazin-1-yl](thiophen-2-yl)methanone
Cc1onc(c2ccccc2)c1C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O	NUZ	[4-(2-chloro-4-nitrophenyl)piperazin-1-yl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CCCN1C(=O)N(C)c2ccc(c(C)c2C1=O)C(=O)C3=C(O)CCCC3=O	NV0	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-propyl-quinazoline-2,4-dione
CC(C)N(C(=O)CN)c1c(C)cccc1C	NV1	2-azanyl-~{n}-(2,6-dimethylphenyl)-~{n}-propan-2-yl-ethanamide
COCC(COC)n1c2ccc(cc2nc1C3=CN(C)C(=O)C(=C3)C)N4CCOCC4	NV2	5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one
CC(C)(C)C(=O)CSc1ncc2ccc3ccc(Cl)cc3c2n1	NV3	1-[(9-chlorobenzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@@H](COC3=O)[C@@H](Sc4[nH]cnn4)c5cc6OCOc6cc25	NV4	(5r,5ar,8as,9r)-9-[(4h-1,2,4-triazol-3-yl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydro-2h-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5ah)-one
Cn1c2ccccc2c3nnc(SCC(=O)Nc4ccc(Oc5ccccn5)cc4)nc13	NV5	2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-~{n}-(4-pyridin-2-yloxyphenyl)ethanamide
NC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	NV6	(2~{s})-2-(aminocarbonylamino)-3-(4-hydroxyphenyl)propanoic acid
C[S](=O)(=O)N1CCN(CC1)Cc2occc2	NV7	1-[(furan-2-yl)methyl]-4-(methylsulfonyl)piperazine
O=[S](=O)(N1CCCC12CCN(CC2)c3oc4ccccc4n3)c5ccccc5	NV8	2-[1-(phenylsulfonyl)-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzoxazole
Clc1cccc(CC(=O)Nc2cnccc2c3ccccc3)c1	NV9	2-(3-chlorophenyl)-n-(4-phenylpyridin-3-yl)acetamide
CCC[C@H](N)C(O)=O	NVA	norvaline
CN[S](=O)(=O)c1ccc(cc1)c2cccc3ncc(nc23)c4cc(OC)c(OC)c(OC)c4	NVB	n-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]benzenesulfonamide
CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c2oc3ccccc3n2	NVC	n-[(2r)-2-{[(2s)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-n-hydroxyformamide
CN(C)c1ccc(CNn2cnnc2)cc1	NVD	n-{[4-(dimethylamino)phenyl]methyl}-4h-1,2,4-triazol-4-amine
CCO[P](=O)(COc1ccc(CCc2cnc3N(CC)c4ncccc4N(C)C(=O)c3c2)cc1)OCC	NVE	diethyl ({4-[2-(11-ethyl-5-methyl-6-oxo-6,11-dihydro-5h-dipyrido[3,2-b:2',3'-e][1,4]diazepin-8-yl)ethyl]phenoxy}methyl)phosphonate
CC(C)(C)C(=O)CSc1ncc2CCc3sccc3c2n1	NVF	1-{[(9am)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one
NC1=NC(=O)N(C=C1)[C@@H]2O[C@@H](CNC(=O)CCc3[nH]c4ccccc4n3)[C@@H](O)[C@H]2O	NVG	4-amino-1-(5-{[3-(1h-benzimidazol-2-yl)propanoyl]amino}-5-deoxy-alpha-l-lyxofuranosyl)pyrimidin-2(1h)-one
C[S](=O)(=O)c1cncc(c1)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4ncccc4[S]2(=O)=O	NVH	2-(5-methylsulfonylpyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one
C=C[n+]1c[nH]cc1	NVI	1-vinylimidazole
CCOC(=O)NCc1ccccc1	NVJ	ethyl benzylcarbamate
Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1	NVK	1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea
C[C@H]1CCN(C=CC1)C(=O)c2cscn2	NVM	[(4r)-4-methyl-2,3,4,5-tetrahydro-1h-azepin-1-yl](1,3-thiazol-4-yl)methanone
CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1	NVN	1-[6,8-bis(fluoranyl)-2-methyl-quinolin-4-yl]-3-[4-(dimethylamino)phenyl]urea
Clc1cccc(CC(=O)Nc2nncc3ccccc23)c1	NVO	2-(3-chlorophenyl)-n-(phthalazin-1-yl)acetamide
Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12	NVP	11-cyclopropyl-5,11-dihydro-4-methyl-6h-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
CNCCCNC1=C(N(C)[S](=O)(=O)c2ccccc2)C(=O)NC(=O)N1Cc3ccc(Br)cc3	NVQ	~{n}-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-~{n}-methyl-benzenesulfonamide
OC1=C2N=C(NC1=O)c3cccc(OC\C=C/COc4cccc(CCNC2=O)c4)c3	NVR	(1p,18z)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione
COc1ccc(cc1)N2Cc3ccc(O)cc3OC2=O	NVS	7-hydroxy-3-(4-methoxyphenyl)-3,4-dihydro-2h-1,3-benzoxazin-2-one
OC(=O)Cc1noc2ccccc12	NVU	2-(1,2-benzoxazol-3-yl)ethanoic acid
Ic1cccc(c1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3	NVV	7-[(3s,4r)-4-(3-iodanylphenyl)carbonylpyrrolidin-3-yl]-3h-quinazolin-4-one
CC(C)(C)NC(=O)Cc1ccc(Nc2nc(nc3CCC[S](=O)(=O)c23)c4ccccc4)cc1	NVW	n-tert-butyl-2-{4-[(5,5-dioxido-2-phenyl-7,8-dihydro-6h-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl}acetamide
Clc1cccc(c1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3	NVX	7-[(3s,4r)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3h-quinazolin-4-one
CCN1CCC(CC1)Nc2ccccc2F	NVY	1-ethyl-n-(2-fluorophenyl)piperidin-4-amine
CC(=O)N1[C@H]2CS[C@@H](CCCCC(O)=O)[C@H]2NC1=O	NVZ	5-[(3as,4s,6ar)-1-acetyl-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoic acid
Cc1ccncc1NC(=O)CCc2cccc(Cl)c2	NW0	3-(3-chlorophenyl)-n-(4-methylpyridin-3-yl)propanamide
Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1	NW1	6-cyclohexylmethyloxy-5-nitroso-pyrimidine-2,4-diamine
COc1cccc(C(O)=O)c1OCCc2cc(cc(c2)c3ccc4OC[C@@H](N)c4c3)C(C)C	NW2	2-[2-[3-[(3~{s})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid
CC1(C)S[C@H](N[C@H]1C(O)=O)[C@@H](NC(=O)[C@@H](N)c2ccccc2)C=O	NW3	(2s,4s)-2-[(1s)-1-{[(2s)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
O=C(CCC1CCCCC1)N2CCOCC2	NW4	3-cyclohexyl-1-(morpholin-4-yl)propan-1-one
CC(C)(C#N)c1cc(COc2ccccc2CC(O)=O)cc(c1)c3ccc4OC[C@@H](N)c4c3	NW5	2-[2-[[3-[(3~{s})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid
COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)c3sccc3	NW6	nocodazole
CCc1noc(C)c1C(=O)Nc2cc(C)on2	NW7	3-ethyl-5-methyl-n-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carboxamide
Clc1ccc(cc1)c2cccn3cc(nc23)c4ccccc4	NW8	8-(4-chlorophenyl)-2-phenyl-imidazo[1,2-a]pyridine
CN1C(=O)N(Cc2occc2)C(=O)c3c(C)c(ccc13)[C@H](O)C4[C@H](O)CCC[C@H]4O	NW9	6-[(r)-[(2r,6r)-2,6-bis(oxidanyl)cyclohexyl]-oxidanyl-methyl]-3-(furan-2-ylmethyl)-1,5-dimethyl-quinazoline-2,4-dione
CC(O)(O)CCC[N+](C)(C)C	NWA	4,4-dihydroxy-n,n,n-trimethylpentan-1-aminium
CC(=O)CCC[N+](C)(C)C	NWB	n,n,n-trimethyl-4-oxopentan-1-aminium
N[C@@H](CN1C=C(C(=O)NC1=O)[N+]([O-])=O)C(O)=O	NWD	3-(5-nitro-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-l-alanine
OC(=O)Cc1ccccc1OCc2cccc(c2)c3ccc4CCNCc4c3	NWE	2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid
Clc1sc(cc1)C(=O)NC[C@H]2NC(=O)CCSCc3ccc(CSCC4CN(C4)C(=O)[C@H]5CCC[N@@](C5)C2=O)cc3	NWF	5-chloranyl-~{n}-[[(9~{s},15~{r})-8,14,17-tris(oxidanylidene)-3,20-dithia-7,13,16-triazatetracyclo[20.2.2.1^{5,7}.1^{9,13}]octacosa-1(25),22(26),23-trien-15-yl]methyl]thiophene-2-carboxamide
NC(N)=NCCCC(=O)C(O)=O	NWG	5-[(diaminomethylidene)amino]-2-oxopentanoic acid
CCCCC[C@H](C)NC=O	NWH	n-[(2s)-heptan-2-yl]formamide
Clc1cccc(CC(=O)Nc2cncc3cccnc23)c1	NWI	2-(3-chlorophenyl)-n-(1,6-naphthyridin-8-yl)acetamide
Nc1nc2[nH]c(c3cccc(C=O)c3)c(C#N)c2c(n1)N4CCCC4	NWJ	2-amino-6-(3-formylphenyl)-4-(pyrrolidin-1-yl)-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCCN4CCOCC4)c3n2)C(O)=O)c(Cl)c1Cl	NWK	2-[[3,4-bis(chloranyl)-5-methyl-1~{h}-pyrrol-2-yl]carbonylamino]-4-(2-morpholin-4-ylethoxy)-1,3-benzothiazole-6-carboxylic acid
CCNC1=C(N)N(Cc2ccccc2)C(=O)NC1=O	NWL	6-amino-1-benzyl-5-(ethylamino)pyrimidine-2,4(1h,3h)-dione
CCC(=O)O[C@H](CCOCc1ccccc1)[C@@H](C)[C@H](O)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)CCN(C)C=O	NWM	(3r,4s,5r,6s,10r,11r,12r)-11-(acetyloxy)-1-(benzyloxy)-14-[formyl(methyl)amino]-5-hydroxy-4,6,10,12-tetramethyl-9-oxotetradecan-3-yl propanoate
[Ni++][H-][Fe](CO)(C#N)C#N	NWN	hydrido[hydridonickel(2+)]bis(hydrocyanato-1kappac)(hydroxymethyl)iron
C[C@H]1CCC[C@H](O)C1	NWO	(1s,3s)-3-methylcyclohexan-1-ol
CC(C)N(C)[S](=O)(=O)N1CCO[C@H](C)C1	NWP	(2r)-n,2-dimethyl-n-(propan-2-yl)morpholine-4-sulfonamide
CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	NWQ	(2~{s},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-~{n}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide
Clc1ccc(C[C@@H]2NC(=O)CCSCc3ccc(CSC/C=C/CNC(=O)[C@H]4CCC[N@@](C4)C2=O)cc3)cc1	NWR	(8~{s},14~{s},18~{e})-8-[(4-chlorophenyl)methyl]-3,21-dithia-7,10,16-triazatricyclo[21.2.2.1^{10,14}]octacosa-1(26),18,23(27),24-tetraene-6,9,15-trione
NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C7=C3S[Mo](O)(O)(=O)S7)C(=O)N1	NWS	moco-amp
CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]4CCCCN4C(=O)[C@@H]5CCCN5C2=O	NWT	n-[(2s)-3-(3,5-difluorophenyl)-1-[[(3s,9s,13s,15r,19s,22s)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]heptanamide
Cn1cc(CNC(=O)c2occc2)cn1	NWV	n-[(1-methyl-1h-pyrazol-4-yl)methyl]furan-2-carboxamide
NC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	NWW	(2~{s},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolane-2-carboxamide
Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C#N	NWX	[[(2~{r},3~{s},4~{r},5~{r})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Cc1ccc(CNC(=O)C2CCC2)cn1	NWY	n-[(6-methylpyridin-3-yl)methyl]cyclobutanecarboxamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NC4CCNCC4	NWZ	(2~{s},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{n}-piperidin-4-yl-oxolane-2-carboxamide
CCC(=O)N1CCOc2ncccc12	NX0	1-(2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)propan-1-one
OC(=O)c1sccc1SCc2ccc(Cl)c(Br)c2	NX1	3-[(3-bromo-4-chlorobenzyl)sulfanyl]thiophene-2-carboxylic acid
C[S](=O)(=O)NC(=O)c1sccc1SCc2ccc(Cl)c(Cl)c2	NX2	3-[(3,4-dichlorobenzyl)sulfanyl]-n-(methylsulfonyl)thiophene-2-carboxamide
Nc1cccc(c1)[S](=O)(=O)NC(=O)c2sccc2SCc3ccc(Cl)c(Cl)c3	NX3	n-[(3-aminophenyl)sulfonyl]-3-[(3,4-dichlorobenzyl)sulfanyl]thiophene-2-carboxamide
COc1ccc(cc1C(O)=O)[S](=O)(=O)NC(=O)c2sccc2SCc3ccc(Cl)c(Cl)c3	NX4	5-[({3-[(3,4-dichlorobenzyl)sulfanyl]thiophen-2-yl}carbonyl)sulfamoyl]-2-methoxybenzoic acid
OC(=O)c1ccccc1SCc2ccc(Cl)c(Cl)c2	NX5	2-[(3,4-dichlorobenzyl)sulfanyl]benzoic acid
OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(O)=O	NX6	n-[(benzyloxy)carbonyl]-l-aspartic acid
Fc1cccc(F)c1C(=O)N2CCCC2	NX7	(2,6-difluorophenyl)(pyrrolidin-1-yl)methanone
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC4CCNCC4	NX8	(2~{s},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{n}-(piperidin-4-ylmethyl)oxolane-2-carboxamide
Clc1cccc(CC(=O)Nc2c[nH]nc2)c1	NX9	2-(3-chlorophenyl)-n-(1h-pyrazol-4-yl)acetamide
C[C@H](NC(O)=O)C(O)=O	NXA	n-carboxyalanine
N[C@@H]1CO[C@H](Cn2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O	NXB	(2~{r},3~{r},4~{r},5~{r})-2-[(6-aminopurin-9-yl)methyl]-5-azanyl-oxane-3,4-diol
CCO[P@@](=O)(CCCc1cc2CN(C)(C)|[Pt]3(Cl)|N(C)(C)Cc(c1)c23)Oc4ccc(cc4)[N+]([O-])=O	NXC	(2,6-bis[(dimethylamino-kappan)methyl]-4-{3-[(s)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}phenyl-kappac~1~)(chloro)platinum(2+)
CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CNC(=O)C(N)=O)C(O)=O	NXD	methyl 5-acetamido-9-{[amino(oxo)acetyl]amino}-3,5,9-trideoxy-d-glycero-alpha-d-galacto-non-2-ulopyranosidonic acid
CC(=O)Nc1onc(c1)C(F)(F)F	NXE	~{n}-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethanamide
Cn1ncc(c2cc([C@H]3CCCO3)c4C(=O)NN=C(CN)c4c2)c1c5sc6ccccc6c5C#N	NXF	(2m)-2-[(4m)-4-{4-(aminomethyl)-1-oxo-8-[(2r)-oxolan-2-yl]-1,2-dihydrophthalazin-6-yl}-1-methyl-1h-pyrazol-5-yl]-1-benzothiophene-3-carbonitrile
CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCO	NXG	2-{[4-(diethylamino)piperidin-1-yl]methyl}-4-(3-hydroxyprop-1-yn-1-yl)-6-iodophenol
CC(C)NC(=O)Nc1ccncc1	NXH	1-propan-2-yl-3-pyridin-4-yl-urea
CCC(=O)NCc1ccc2[nH]ncc2c1	NXI	~{n}-(1~{h}-indazol-5-ylmethyl)propanamide
CN(C(=O)[C@H]1CC1(C)C)c2cccnc2	NXJ	(1s)-n,2,2-trimethyl-n-(pyridin-3-yl)cyclopropane-1-carboxamide
OB(O)c1cccc(CNC(=O)c2ccc(F)cc2OCC(O)=O)c1	NXK	2-(2-((3-boronobenzyl)carbamoyl)-5-fluorophenoxy)acetic acid
NC(=O)[C@@H]1CC[C@H](CN1C=O)NO[S](O)(=O)=O	NXL	(2s,5r)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide
C1CC(CCN1)Cc2onc(n2)C3CC3	NXM	4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
SCCNC(=O)COc1ccc(Cl)cc1Cl	NXN	2-(2,4-dichloro-phenoxy)-n-(2-mercapto-ethyl)-acetamide
Fc1ccccc1c2ccc(cc2)c3cccc4CN[S](=O)(=O)Oc34	NXO	8-[4-(2-fluorophenyl)phenyl]-3,4-dihydro-1,2$l^{6},3-benzoxathiazine 2,2-dioxide
CC(=N\NC(N)=N)/c1ccc(NC(=O)c2c[nH]c3ccccc23)cc1	NXP	n-{4-[(1e)-n-carbamimidoylethanehydrazonoyl]phenyl}-1h-indole-3-carboxamide
C[S@-](O)c1cccc(CNC(=O)c2ccc(F)cc2OCC(O)=O)c1	NXQ	2-[5-fluoranyl-2-[[3-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]methylcarbamoyl]phenoxy]ethanoic acid
O=C(NCCCc1cccnc1)[C@@H](Cc2ccccc2)SC[C@H](Cc3ccccc3)NC(=O)c4cccnc4	NXR	n-[(2s)-1-{[(2r)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]pyridine-3-carboxamide
OCC1CCN(CC1)c2ncccn2	NXS	[1-(pyrimidin-2-yl)piperidin-4-yl]methanol
OC(=O)c1coc2CCCCc12	NXT	4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@@H](CO)NC(=O)c2c(O)ccc3ccccc23	NXU	(2r,4s)-2-[(1r)-2-hydroxy-1-{[(2-hydroxynaphthalen-1-yl)carbonyl]amino}ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OCCC#Cc1ccc(C(O)=O)c(SCc2ccc(Cl)c(Cl)c2)c1	NXV	2-[(3,4-dichlorobenzyl)sulfanyl]-4-(4-hydroxybut-1-yn-1-yl)benzoic acid
CNCCNCC(=O)Nc1cccc(c1)C#Cc2ccc(C(O)=O)c(SCc3ccc(Cl)c(Cl)c3)c2	NXW	2-[(3,4-dichlorobenzyl)sulfanyl]-4-{[3-({n-[2-(methylamino)ethyl]glycyl}amino)phenyl]ethynyl}benzoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(O)=O)[C@@H](O)[C@H]3O	NXX	1-[(2r,3r,4s,5r)-5-({[(r)-{[(r)-{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-3-carboxypyridinium
OC(=O)c1sccc1SCc2ccc(Cl)c(Cl)c2	NXY	3-[(3,4-dichlorobenzyl)sulfanyl]thiophene-2-carboxylic acid
N[C@H]1CN(C[C@@H]1N2CCCCC2=O)c3cc(ncn3)c4ccccc4	NXZ	1-[(3s,4s)-4-amino-1-(6-phenylpyrimidin-4-yl)pyrrolidin-3-yl]piperidin-2-one
CCC(=O)N1CC(=Nc2ccccc12)O	NY0	1-(3-oxidanyl-2~{h}-quinoxalin-1-yl)propan-1-one
Cc1scc(CC(=O)N2CCOCC2)n1	NY1	2-(2-methyl-1,3-thiazol-4-yl)-1-(morpholin-4-yl)ethan-1-one
[O-][N+](=O)c1c[nH]nc1C2=CN3NC(=O)C(=C3N=C2)Br	NY2	3-bromo-6-(4-nitro-1h-pyrazol-3-yl)pyrazolo[1,5-a]pyrimidin-2(1h)-one
CCN(CC)c1ccc2C(=C(CCOC(=O)NCc3cccc(c3)c4[nH]cnc4)C(=O)Oc2c1)C	NY3	2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl ~{n}-[[3-(1~{h}-imidazol-5-yl)phenyl]methyl]carbamate
C[C@H](N)c1ccc(NC(=O)C2CC2)cc1	NY4	n-{4-[(1s)-1-aminoethyl]phenyl}cyclopropanecarboxamide
OC(=O)c1ccc2CCCCc2c1	NY5	5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CCN(CC)c1ccc2C(=C(CCN3C(=O)NC4(CCN(CC4)C(=O)c5[nH]cnc5)C3=O)C(=O)Oc2c1)C	NY6	3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-8-(1~{h}-imidazol-5-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
COc1ccc(C)cc1NC(=O)CN	NY7	n-(2-methoxy-5-methylphenyl)glycinamide
COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CC3)Cc4ccc5ccccc5c4)c2cc1OC	NY8	~{n}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{n}4-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]quinazoline-2,4-diamine
CCN(CC)c1ccc2C(=C(CCNC(=O)NCc3cccnc3)C(=O)Oc2c1)C	NY9	n-{2-[7-(diethylamino)-4-methyl-2-oxo-2h-1-benzopyran-3-yl]ethyl}-n'-[(pyridin-3-yl)methyl]urea
C[C@H](/C=C/[C@@H](O)C12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5\C(CCC[C@]45C)=C\C=C/6C[C@@H](O)C(=C)[C@H](O)C/6	NYA	(1r,3r,7e,17beta)-17-{(1r,2e,4r)-4-hydroxy-1-methyl-4-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]but-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
CC[C@@H](C)SC[C@H](NC)C(O)=O	NYB	n-methyl-s-[(1r)-1-methylpropyl]-l-cysteine
C[C@@H](O)[C@H](N)C1=N\C(=C/c2c[nH]c3ccccc23)C(=O)N1CC(O)=O	NYC	[(4e)-2-[(1r,2s)-1-amino-2-hydroxypropyl]-4-(1h-indol-3-ylmethylene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
Nc1cc2ccccc2cc1C(O)=O	NYE	3-azanylnaphthalene-2-carboxylic acid
O=C(CNC(=O)c1cccnc1)N[C@H](CS[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3)Cc4ccccc4	NYF	n-(2-oxo-2-{[(2s)-1-{[(2r)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]amino}ethyl)pyridine-3-carboxamide
N[C@@H](CC(N)=O)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O	NYG	[(4z)-2-[(1s)-1,3-diamino-3-oxopropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
[O-][N+](=O)C1=CCCCC1	NYH	1-nitrocyclohexene
C=CC(=O)N1CC(=O)Nc2ccccc12	NYI	4-prop-2-enoyl-1,3-dihydroquinoxalin-2-one
Cc1cccc2C(=O)NC(=C(C)c12)c3ccccc3	NYJ	4,5-dimethyl-3-phenylisoquinolin-1(2h)-one
O=C1Nc2ccccc2[C@@H]1CC#N	NYK	[(3s)-2-oxo-2,3-dihydro-1h-indol-3-yl]acetonitrile
C=CCNc1ccccc1	NYL	n-allyl-aniline
CC1=CN([C@H]2C[C@H](N)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	NYM	3'-deoxy-3'-aminothymidine monophosphate
C1C[N-][Ru]23([N-]1)[S-]4CC[S-]2CC[S-]3CC4	NYN	chlorido(1,2-diaminoethane-k2n,n')(1,4,7-trithiacyclononane-k3s,s',s'')ruthenium(ii) trifluoromethanesulfonate
CCN(CC)c1ccc2C(=C(CCN3C(=O)N[C@@]4(CCN(C4)C(=O)c5c[nH]cn5)C3=O)C(=O)Oc2c1)C	NYO	(5~{r})-3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-7-(1~{h}-imidazol-4-ylcarbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
C\[N+](C[C@H]1CCC=CC1)=C/C=C	NYP	n-[(e)-methyl](phenyl)-n-[(e)-2-propenylidene]methanaminium
Brc1ccc2NC(=O)Cc2c1	NYQ	5-bromanyl-1,3-dihydroindol-2-one
Cc1n[nH]cc1CC(=O)Nc2cccc(Cl)c2	NYR	n-(3-chlorophenyl)-2-(3-methyl-1h-pyrazol-4-yl)acetamide
NC[C@H](O)c1cc(O)c(O)c(SC[C@H](N)C(O)=O)c1	NYS	s-{5-[(1r)-2-amino-1-hydroxyethyl]-2,3-dihydroxyphenyl}-l-cysteine
OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	NYT	beta-d-fructofuranosyl-(2->1)-beta-d-fructofuranosyl-(2->1)-beta-d-fructofuranosyl alpha-d-glucopyranoside
CN(C)CCOc1ccc(cc1)[C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]24	NYU	11alpha-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1(10),2,4-triene-3,17beta-diol
CC(C)n1cnc(c1)[S](N)(=O)=O	NYV	1-(propan-2-yl)-1h-imidazole-4-sulfonamide
Nc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1	NYW	[[(2~{r},3~{s},4~{r},5~{r})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
ClCC(=O)NCc1ccc2[nH]ncc2c1	NYX	2-chloranyl-~{n}-(1~{h}-indazol-5-ylmethyl)ethanamide
NC1=NC(=O)Nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O	NYZ	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-azanyl-2-oxidanylidene-3~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
N[S](=O)(=O)c1nccc(c2ccc(CO)cc2)c1c3n[nH]nn3	NZ0	(3p)-4-[4-(hydroxymethyl)phenyl]-3-(2h-tetrazol-5-yl)pyridine-2-sulfonamide
COc1ccc2sc(N)nc2c1	NZ1	5-methoxy-1,3-benzothiazol-2-amine
C[C@H](N(c1ccccc1)[S](C)(=O)=O)C(O)=O	NZ2	n-(methylsulfonyl)-n-phenyl-l-alanine
C[C@@H](N(c1ccccc1)[S](C)(=O)=O)C(O)=O	NZ3	n-(methylsulfonyl)-n-phenyl-d-alanine
CC(=O)c1cccc(NC(=O)N2CCOCC2)c1	NZ4	n-(3-acetylphenyl)morpholine-4-carboxamide
CC[C@@H](O)CO	NZ5	(2~{r})-butane-1,2-diol
CCC(=O)N1CC2(CC(C2)n3nc(c4ccccc4)c(c3C)c5c(Cl)c(C)cc6[nH]ncc56)C1	NZ6	1-[6-[4-(5-chloranyl-6-methyl-1~{h}-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one
CN(C)C(=O)N1CCOC[C@]12CCOC2	NZ7	(5r)-n,n-dimethyl-2,9-dioxa-6-azaspiro[4.5]decane-6-carboxamide
FC(F)(F)c1cc(NC(=O)Nc2ccc3N(C(=O)c4cccnc4Oc3c2)c5ccncc5)ccc1Cl	NZ8	1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-(5-oxidanylidene-6-pyridin-4-yl-pyrido[2,3-b][1,5]benzoxazepin-9-yl)urea
OC(=O)c1sccc1[S](=O)(=O)NC2CC2	NZ9	3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid
OC(=O)c1n(Cc2ccc(Cl)cc2)c3ccc(Cl)cc3c1Sc4ccccc4	NZA	5-chloro-1-(4-chlorobenzyl)-3-(phenylthio)-1h-indole-2-carboxylic acid
CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4cccnc4	NZB	[(5-{4-fluoro-2-[2-(pyridin-3-yl)ethoxy]phenyl}-1h-indazol-3-yl)methyl]dimethylamine
CN[C@@H]([C@@H](C)O)C(O)=O	NZC	n-methylidene-l-threonine
CN1CCN(CC1)C(=O)Nc2ccccc2	NZD	4-methyl-n-phenylpiperazine-1-carboxamide
CN(C)Cc1n[nH]c2ccc(cc12)c3ccc(F)cc3OCCn4ccnc4	NZE	[(5-{4-fluoro-2-[2-(1h-imidazol-1-yl)ethoxy]phenyl}-1h-indazol-3-yl)methyl]dimethylamine
COc1cc(Nc2nccc(n2)N3CCC[C@@H](C3)C(=O)NCc4cccc(OC(F)(F)F)c4)cc(OC)c1OC	NZF	(3s)-n-[3-(trifluoromethoxy)benzyl]-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide
CC(=O)Nc1cc(ccc1F)C(O)=O	NZG	3-(acetylamino)-4-fluorobenzoic acid
N[C@@H](Cc1cn(cn1)c2[nH]nnn2)C=O	NZH	(2s)-2-amino-3-[1-(1h-tetraazol-5-yl)-1h-imidazol-4-yl]propanal
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C(=O)Nc3ccccc23	NZI	[(2~{r},3~{s},5~{r})-3-oxidanyl-5-(2-oxidanylidene-3~{h}-benzimidazol-1-yl)oxolan-2-yl]methyl [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
Cc1cccc(c1)C(=O)N2CCC(CC2)C(N)=O	NZJ	1-(3-methylbenzene-1-carbonyl)piperidine-4-carboxamide
CC(=O)N1CCN(CC1)CC(=O)Nc2cncc3ccccc23	NZK	2-(4-acetylpiperazin-1-yl)-n-(isoquinolin-4-yl)acetamide
NCCCCCC(=O)N[C@H]1Cc2ccccc2[C@@H]1Cc3ccc4OCOc4c3C(O)=O	NZL	5-[[(1s,2s)-2-(6-azanylhexanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
Nc1scc(n1)/C(=N/OCC(O)=O)C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)C=C)C(O)=O	NZM	cefixime, bound form
CCNC(=O)CCC(=O)NC1=CC(=O)NN1C2CCCCCC2	NZN	n-ethyl 4-((1-cycloheptyl-1,2-dihydropyrazol-3-one-5-yl)-amino)-4-oxo-butanamide
COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3sccc3	NZO	nocodazole
NC(=O)C1=CN([C@@H](O)[C@@H](O)C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	NZQ	5,6-dihydroxy-nadp
Cc1ccc(cc1)c2cccc(c2c3n[nH]nn3)[S](N)(=O)=O	NZR	(2m)-4'-methyl-2-(2h-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide
COc1cccc(Nc2nc(nc3n(C)ncc23)N4CC[S](=O)(=O)CC4)c1	NZS	6-(1,1-dioxidothiomorpholin-4-yl)-n-(3-methoxyphenyl)-1-methyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine
O=C(N1CCN(CC1)c2cnccn2)c3ccc(N[S](=O)(=O)c4cccc5cccnc45)cc3	NZT	n-(4-{[4-(pyrazin-2-yl)piperazin-1-yl]carbonyl}phenyl)quinoline-8-sulfonamide
Cn1ncc2c(NCCC[S](C)(=O)=O)nc(nc12)c3cccc4n[nH]cc34	NZU	6-(2h-indazol-4-yl)-1-methyl-n-[3-(methylsulfonyl)propyl]-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CO\N=C(/C(=O)N[C@@H]([C@@H]1NC(=C(CS1)CSC2=NC(=O)C(=O)NN2C)C(O)=O)C(O)=O)c3csc(N)n3	NZV	ceftriaxone, bound form
COc1ccc(cc1)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)c3ccc4ccccc4n3	NZW	~{n}-[2-[(2~{s})-2-[[(1~{s})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-carboxamide
CCC(=O)N1CC2(CC(C2)n3nc(C4CCCCC4)c(c3C)c5c(C)ccc6[nH]ncc56)C1	NZX	1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1~{h}-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one
CC(=O)N[C@H]1CO[C@H](COC[C@]2(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	NZY	n-[(3s,4r,5s,6r)-4,5-dihydroxy-6-({[(2s,3s,4s,5r)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxy}methyl)tetrahydro-2h-pyran-3-yl]acetamide (non-preferred name)
CC(C)=CCC\C(C)=C/CO	NZZ	(2z)-3,7-dimethylocta-2,6-dien-1-ol
[O]	O	oxygen atom
CN1C(=O)/C(=C/c2cc(F)c(O)c(F)c2)N=C1\C=C\c3ccccc3	O00	(5~{z})-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-3-methyl-2-[(~{e})-2-phenylethenyl]imidazol-4-one
Cc1sc(c(C)n1)c2cc(CN)[nH]n2	O01	[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1h-pyrazol-3-yl]methanamine
NNc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1	O02	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-azanyl-2-diazanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
NC(=N)c1ccc(cc1)/C=N/O[C@H]2CCCCO2	O04	(e)-4-((tetrahydro-2h-pyran-2-yloxyimino)methyl)benzimidamide
Nc1nc(nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)N4CC[NH2+]CC4	O05	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-azanyl-2-piperazin-4-ium-1-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
Cn1c(CCC(C)(C)O)nc2cc(c(NC(=O)c3cccc(n3)C(F)(F)F)cc12)C(C)(C)O	O06	~{n}-[3-methyl-2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
COc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)c3ccc4cc(F)ccc4n3)c(Cl)c1	O08	~{n}-[2-[(2~{s},4~{r})-2-[[(1~{s})-1-(2-chloranyl-4-methoxy-phenyl)ethyl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-6-fluoranyl-quinoline-2-carboxamide
NC(=N)c1ccc(cc1)/C=N/OCC(O)=O	O09	(e)-2-(4-carbamimidoylbenzylideneaminooxy)acetic acid
Cc1ccc(cc1)[C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)Nc4n(nc(C)c24)c5ccccc5	O0A	3-methyl-n-[(4s,5s)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-b]pyridin-5-yl]benzamide
C[C@@H](CC(F)(F)F)[C@H](N)C(O)=O	O0B	(2~{s},3~{s})-2-azanyl-5,5,5-tris(fluoranyl)-3-methyl-pentanal
Clc1cccc(CC(=O)Nc2cncc3cnccc23)c1	O0C	2-(3-chlorophenyl)-n-(2,7-naphthyridin-4-yl)acetamide
C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(O)=O	O0D	(2r)-2-{4-[(3,5-dichloropyridin-2-yl)oxy]phenoxy}propanoic acid
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2c[nH]cn2)NC(=O)c3cc4ccccc4cc3N)C(N)=O	O0E	(2~{s})-1-[(2~{s})-2-[(3-azanylnaphthalen-2-yl)carbonylamino]-3-(1~{h}-imidazol-4-yl)propanoyl]-~{n}-[(2~{s})-1-azanyl-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide
Nc1cc(c(cc1[S](N)(=O)=O)[S](N)(=O)=O)c2n[nH]nn2	O0F	(6p)-4-amino-6-(2h-tetrazol-5-yl)benzene-1,3-disulfonamide
C[C@@H](CO)Nc1ncc(Cl)cc1F	O0G	(2s)-2-[(5-chloro-3-fluoropyridin-2-yl)amino]propan-1-ol
CCOc1cc2nn(CC(=O)N3CCN(C)CC3)cc2cc1NC(=O)c4cccc(n4)C(F)(F)F	O0H	~{n}-[6-ethoxy-2-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CC(=O)Nc1ccc(cc1)c2csc(N)n2	O0J	n-[4-(2-amino-1,3-thiazol-4-yl)phenyl]acetamide
OCc1ccc(cc1)c2cccc(O)c2c3[nH]nnn3	O0L	(2m)-4'-(hydroxymethyl)-2-(1h-tetrazol-5-yl)[1,1'-biphenyl]-3-ol
CC(C)c1ccc(CN2CCC(O)CC2)cc1	O0M	1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-ol
ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCNCC2)Nc3ccc(Cl)cc3	O0O	2-chloranyl-~{n}-[[1-[4-[(4-chlorophenyl)amino]piperidin-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
CN(Cc1cccc(F)c1)[S](N)(=O)=O	O0P	n-[(3-fluorophenyl)methyl]-n-methylsulfuric diamide
O=C(NCCn1ccnn1)C23C4C5C6C4C2C6C35	O0Q	~{n}-[2-(1,2,3-triazol-1-yl)ethyl]cubane-1-carboxamide
Clc1cccc(CC(=O)Nc2cnccc2C3CC3)c1	O0R	2-(3-chlorophenyl)-n-(4-cyclopropylpyridin-3-yl)acetamide
CC(=O)Nc1ccc(Oc2ncccn2)cc1	O0S	n-{4-[(pyrimidin-2-yl)oxy]phenyl}acetamide
CCc1ccc(cc1)c2oc3ccc(NC(=O)c4cc(ccc4Cl)[N](=O)=O)cc3n2	O0U	2-chloranyl-~{n}-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
C[C@@H](CO)N(C)c1ncccc1F	O0V	(2s)-2-[(3-fluoropyridin-2-yl)(methyl)amino]propan-1-ol
CN1C=C(c2cc(C)c3nn(cc3c2)C4CCNCC4)c5occc5C1=O	O0W	5-methyl-7-(7-methyl-2-piperidin-4-yl-indazol-5-yl)furo[3,2-c]pyridin-4-one
Clc1cccc(CC(=O)Nc2cncc3ncccc23)c1	O0X	2-(3-chlorophenyl)-n-(1,7-naphthyridin-5-yl)acetamide
CCN(CC)c1cccc(O)c1	O0Y	3-(diethylamino)phenol
CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@H]3CCCN(CC3)Cc4ccccc4	O0Z	(2~{s})-2-(butylamino)-3-(1~{h}-indol-3-yl)-~{n}-[2-[(4~{r})-1-(phenylmethyl)azepan-4-yl]ethyl]propanamide
Clc1ncc(Br)c(n1)n2ccc3ncncc23	O10	(5m)-5-(5-bromo-2-chloropyrimidin-4-yl)-5h-pyrrolo[3,2-d]pyrimidine
CCC(CC)(c1ccc(OC[C@@H](O)CO)cc1)c2ccc(OC[C@H](O)C(C)(C)C)cc2	O11	(2s)-3-{4-[3-(4-{[(2r)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)pentan-3-yl]phenoxy}propane-1,2-diol
CCCCCCCCCCCC(=O)NCCC[C@H](N)C(O)=O	O12	n~5~-dodecanoyl-l-ornithine
CN1CCC[C@H](C1)O\N=C\c2ccc(cc2)C(N)=N	O13	(e)-4-((1-methylpiperidin-3-yloxyimino)methyl)benzimidamide
CN1CCC(CC1)O\N=C\c2ccc(cc2)C(N)=N	O14	(e)-4-((1-methylpiperidin-4-yloxyimino)methyl)benzimidamide
CC(C)(O/N=C/c1ccc(cc1)C(N)=N)C(O)=O	O15	(e)-2-(4-carbamimidoylbenzylideneaminooxy)-2-methylpropanoic acid
O=C1NNC(=O)c2cc(ccc12)[n+]3nc(\C=C\c4ccccc4)nn3c5sc6ccccc6n5	O16	3-(1,3-benzothiazol-2-yl)-2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-yl)-5-[(e)-2-phenylvinyl]-3h-tetraazol-2-ium
COCCNC(=O)/C=C/c1ccc(Nc2cc(N)c(C#N)c(NC34CC5CC(CC(C5)C3)C4)n2)cc1OCC#N	O17	(2e)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-n-(2-methoxyethyl)prop-2-enamide
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](N)C(O)=O	O18	o-palmitoleoyl serine
O=C(Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2)[C@H]5CCCN5	O19	(2r)-n-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CN1CCN(CC1)c2ccc(NC(C)=O)cc2	O1A	n-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
NCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	O1B	(2r,3r,4s)-5-((2-aminoethyl)amino)-2,3,4-trihydroxy-5-oxopentyl dihydrogen phosphate
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)[C@H](CCCO)[C@H](O)C/3=C	O1C	2alpha-(3-hydroxypropyl)-1alpha,25-dihydroxyvitamin d3
Nc1cccc(OCc2ccccc2)c1	O1D	3-(benzyloxy)aniline
CCc1sc(NCc2ccc3[nH]ccc3c2)nn1	O1E	5-ethyl-n-(1h-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine
COc1cc(\C=C2/SC(=S)NC2=O)c(OC)cc1O	O1F	(5~{z})-5-[(2,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@H]2O)c1O	O1G	3-deoxy-3-[(e)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-o-phosphono-alpha-d-gluco pyranose
Clc1cc(cc2n(nnc12)c3ccc4cn[nH]c4c3)c5ccnn5Cc6ccc(cc6)C#N	O1H	4-[[5-[7-chloranyl-3-(1~{h}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile
Cc1ccncc1NC(=O)[C@H](CO)c2cccc(Cl)c2	O1I	(2s)-2-(3-chlorophenyl)-3-hydroxy-n-(4-methylpyridin-3-yl)propanamide
OC(=O)COCc1ccccc1	O1J	(benzyloxy)acetic acid
Clc1ncc(Cl)c(n1)n2ccc3ncncc23	O1K	(5m)-5-(2,5-dichloropyrimidin-4-yl)-5h-pyrrolo[3,2-d]pyrimidine
OC1=C(C\C=C\c2ccccc2)C(=O)N(Cc3ccc(Cl)cc3Cl)C=C1	O1L	1-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3-[(2e)-3-phenylprop-2-en-1-yl]pyridin-2(1h)-one
NC(=O)N1CCN(CC1)c2ccc(F)cc2	O1M	4-(4-fluorophenyl)piperazine-1-carboxamide
CC(C)[C@@]12CC[C@@](C)(CC1)[Os]2(Cl)(Cl)c3n(C)c4ccccc4[n]3C	O1N	dichlorido(1,3-dimethylbenzimidazol-2-ylidene)(eta6-p-cymene)osmium(ii)
CN1C(=O)N(C(=O)C=C1C(F)(F)F)c2c(C)c(ccc2[S](C)(=O)=O)C(=O)C3=C(O)CCCC3=O	O1O	1-methyl-3-[2-methyl-6-methylsulfonyl-3-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
Cc1cccc(c1)n2nccc2c3cc(Cl)c4nnn(c5ccc6cn[nH]c6c5)c4c3	O1Q	4-chloranyl-1-(1~{h}-indazol-6-yl)-6-[2-(3-methylphenyl)pyrazol-3-yl]benzotriazole
Clc1ccc(C#N)c(n1)n2ccc3ncncc23	O1R	(2m)-6-chloro-2-(5h-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile
Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)CN4CCCC4	O1S	6-(5-methyl-1h-pyrazol-4-yl)-2-[(pyrrolidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4(3h)-one
C[C@H](Nc1cc(Cl)nc2n(ncc12)[C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)c4ccc(F)cc4	O1T	[[(2~{r},3~{s},4~{r},5~{r})-5-[6-chloranyl-4-[[(1~{s})-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
CC(=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)\C=C\C=C(C)\C#CC2=C(C)C[C@@H](O)CC2(C)C	O1U	(2~{z},4~{e},6~{e},8~{e},10~{e},12~{e},14~{e},16~{e})-4,8,13,17-tetramethyl-3-oxidanyl-19-[(4~{r})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]-1-[(1~{r},4~{s})-1,2,2-trimethyl-4-oxidanyl-cyclopentyl]nonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one
Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)[C@@H]4CC5CCN4CC5	O1V	2-[(2s)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1h-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3h)-one
COC[C@H](C)n1c2cc(ncc2nc1c3cn4c(C)nnc4c(NC(C)C)n3)N5CCOC[C@@H]5C	O1W	6-[1-[(2~{s})-1-methoxypropan-2-yl]-6-[(3~{s})-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-~{n}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
C[C@H](OC(F)F)C(=O)Nc1cnccc1C	O1X	(2s)-2-(difluoromethoxy)-n-(4-methylpyridin-3-yl)propanamide
COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3nn(CCO)cc3NC(=O)C=C)ncn2)c1Cl	O1Y	n-{3-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-1-(2-hydroxyethyl)-1h-pyrazol-4-yl}prop-2-enamide
Nc1nc(NC2CCCCC2)sc1C(=O)c3ccc4ccccc4c3	O1Z	[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](naphthalen-2-yl)methanone
O=O	O2	oxygen molecule
Cc1cccc(Cl)c1CN2CCc3cc(ccc3C2)c4cnc(C)c([C@H](OC(C)(C)C)C(O)=O)c4N5CCC(C)(C)CC5	O20	(2s)-tert-butoxy[(5m)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid
COc1cc(OC)c(Cl)c(NC(=O)N(CCCN2CCN(C)CC2)c3cc(Nc4ccccc4NC(=O)C=C)ncn3)c1Cl	O21	n-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
CCOc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N	O22	4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide
O=C(NC1CC1)c2ccc(cc2)c3cnc4n3ccnc4NCc5sccc5	O23	n-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide
CCNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(F)(F)F	O25	2-[({4-[(ethylamino)methyl]-3-(trifluoromethyl)-1h-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(C)(C)C	O26	2-[({3-tert-butyl-4-[(methylamino)methyl]-1h-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
FC(F)(F)c1nn(CC(=O)Nc2sc3CCCCc3c2C(=O)N[C@@H]4CCNC4)c5CCCCc15	O27	n-[(3r)-pyrrolidin-3-yl]-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1h-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
NC(=O)c1c(NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc14	O28	2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1h-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CN(C)CCNC(=O)c1c(NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc14	O29	n-[2-(dimethylamino)ethyl]-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1h-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CNC(=O)c1cccc2cc[nH]c12	O2A	n-methyl-1h-indole-7-carboxamide
CC(C)Nc1nc(cn2c(C)nnc12)c3nc4cnc(cc4n3[C@@H](C)c5ccccc5)N6CCOC[C@@H]6C	O2B	3-methyl-6-[6-[(3~{s})-3-methylmorpholin-4-yl]-1-[(1~{s})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]-~{n}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)C[C@H]2O	O2C	3'-deoxy-cytidine-5'-monophosphate
O=C(CC1CCCCC1)Nn2cnnc2	O2D	2-cyclohexyl-n-(4h-1,2,4-triazol-4-yl)acetamide
C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O)C(=O)OC[C@@H](N)C=O	O2E	(2~{s},3~{r})-2-[(2~{s},3~{r})-1-[(2~{r})-2-azanyl-3-oxidanylidene-propoxy]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3~{s},5~{s})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{h}-pyrrole-5-carboxylic acid
C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@H](S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O	O2F	(2s,3r,4r)-4-[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2s,3r)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2h-pyrrole-5-carboxylic acid
CN(C)C1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	O2G	2'-deoxy-n,n-dimethyl-5'-o-[oxido(oxo)phosphonio]guanosine
CCCC1=Nc2ccc(NC(=O)Cc3ncc(Oc4ccnc5cc(OC)ccc45)cc3OC)cc2C(C)(C)O1	O2H	~{n}-(4,4-dimethyl-2-propyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
CN1C(=O)/C(=C/c2cc(F)c(O)c(F)c2)N=C1/C=C/c3ccc(cc3)C#N	O2I	4-[(~{e})-2-[(4~{z})-4-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-1-methyl-5-oxidanylidene-imidazol-2-yl]ethenyl]benzenecarbonitrile
COC[C@H]1CN(CCO1)c2ccccn2	O2J	(2r)-2-(methoxymethyl)-4-(pyridin-2-yl)morpholine
CCC(=O)NCc1cc(C)cc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)ccc34)cc2OC)c1	O2K	~{n}-[[3-[2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanoylamino]-5-methyl-phenyl]methyl]propanamide
CC(C)N(Cc1ccc(cc1)C(=O)NO)[S](=O)(=O)c2cc(F)c(F)c(F)c2F	O2L	n-hydroxy-4-{[(propan-2-yl)(2,3,4,5-tetrafluorobenzene-1-sulfonyl)amino]methyl}benzamide
Cc1csc(CNC(=O)c2[nH]ncc2)n1	O2M	n-[(4-methyl-1,3-thiazol-2-yl)methyl]-1h-pyrazole-5-carboxamide
COc1ccc(cc1)C(NC(=O)c2ccccc2CN(CC=C)Cc3ccc4OCOc4c3C(O)=O)c5ccc(OC)cc5	O2N	5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid
Cc1cccc(c1)c2oc3ccc(NC(=O)c4cc(ccc4Cl)[N+]([O-])=O)cc3n2	O2O	2-chloranyl-~{n}-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
Cc1ccc(NC(=O)c2ccccc2C)c(O)c1	O2P	n-(2-hydroxy-4-methylphenyl)-2-methylbenzamide
CN(Cc1ccc(F)c(F)c1)c2ccc3nnc(C)n3n2	O2Q	~{n}-[[3,4-bis(fluoranyl)phenyl]methyl]-~{n},3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CCCCOc1ccc(Cl)cc1CC(=O)Nc2cnccc2C	O2R	2-(2-butoxy-5-chlorophenyl)-n-(4-methylpyridin-3-yl)acetamide
CC(C)C[C@@H]([C@H](C)S)C(O)=O	O2S	(2~{r})-4-methyl-2-[(1~{s})-1-sulfanylethyl]pentanoic acid
Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)([O-])=O)sc2C(O)(O)C(O)=O)c(N)n1	O2T	[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[1,1,2-tris(oxidanyl)-2-oxidanylidene-ethyl]-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] hydrogen phosphate
ON1C(=O)C[C@@H](CC(O)=O)C1=O	O2U	[(3s)-1-hydroxy-2,5-dioxopyrrolidin-3-yl]acetic acid
CC(C)C[C@H]([C@@H](C)S)C(O)=O	O2V	(2s)-4-methyl-2-[(1r)-1-sulfanylethyl]pentanoic acid
COC(=O)COC(=O)NC12CCC(CC1)[C@@H]3[C@H]2C(=O)N(C3=O)c4ccc(N)cc4	O2W	methyl ({[(3ar,4r,7r,7ar)-2-(4-aminophenyl)-1,3-dioxooctahydro-4h-4,7-ethanoisoindol-4-yl]carbamoyl}oxy)acetate
ClCC(=O)N1CCC2(CC1)CC(CNC(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C2	O2X	~{n}-[[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]methyl]-4-[(4-chlorophenyl)amino]oxane-4-carboxamide
OC(=O)CSc1cccnc1C(O)=O	O2Y	3-[(carboxymethyl)sulfanyl]pyridine-2-carboxylic acid
NNc1nc(N)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	O2Z	[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-diazanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxyphosphinic acid
NCCCNC(=O)c1c(NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc14	O30	n-(3-aminopropyl)-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1h-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c3nc4ccccc4nc3O[C@@H]5C[C@H]([N@](C5)C1=O)C(=O)N[C@@]6(C[C@H]6C(F)F)C(=O)N[S](=O)(=O)C7(C)CC7	O31	glecaprevir
C[C@@H](Oc1cc(cc2ncccc12)c3ccc4nnc(C)n4c3)[C@H]5CNC(=O)C5	O32	(4~{r})-4-[(1~{r})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N4CSC(C)(C)[C@H]4C(=O)N[C@@H]5[C@H](O)Cc6ccccc56	O33	(4r)-n-[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-3-[(2s,3s)-2-hydroxy-3-({n-[(isoquinolin-5-yloxy)acetyl]-s-methyl-l-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CC(C)([C@H](O)[C@@H]1CS[C@@H](N1)[C@H]2CSC(=N2)c3ccccc3O)C4=N[C@](C)(CS4)C(O)=O	O34	yersiniabactin
COc1ccc2c(Oc3cnc(CC(=O)Nc4cc(C)cc(CN(C)C)c4)c(OC)c3)ccnc2c1	O35	~{n}-[3-[(dimethylamino)methyl]-5-methyl-phenyl]-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
CN1C(=O)N(CC#C)C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O	O36	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-prop-2-ynyl-quinazoline-2,4-dione
CCN1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c3ccc(F)cc3)c4c(C)nn([C@H]5CCC=CC5)c14	O37	n-[(4s,5s)-1-[(1s)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide
Cn1cc(cn1)c2ccc(Nc3ccc(C#N)c(NC4CCCCC4)n3)cc2OCC#N	O38	6-{[3-(cyanomethoxy)-4-(1-methyl-1h-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile
O=C(CCSCc1cccnc1)NCc2ccc(nc2)c3ccccn3.[Ir](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8	O39	(n-[([2,2'-bipyridin]-5-yl-kappa~2~n~1~,n~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(quinolin-2-yl-kappan)phenyl-kappac~1~]iridium
CN(C(=O)[C@H]1CCNC1)c2ccccc2	O3A	(3s)-n-methyl-n-phenylpyrrolidine-3-carboxamide
N[S](=O)(=O)c1ccc(cc1)B(O)O	O3B	(4-sulfamoylphenyl)boronic acid
O=[S]1(=O)CCN(CC1)Cc2occc2	O3D	4-[(furan-2-yl)methyl]-1lambda~6~,4-thiazinane-1,1-dione
COc1ccc2c(Oc3cnc(CC(=O)Nc4ccc5N=C(OC(C)(C)c5c4)C#CC)c(OC)c3)ccnc2c1	O3E	~{n}-(4,4-dimethyl-2-prop-1-ynyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
ClCC(=O)NCC1CC2(CCN(CC2)C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C1	O3F	2-chloranyl-~{n}-[[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-7-azaspiro[3.5]nonan-2-yl]methyl]ethanamide
Fc1ccc(CNCc2ccccc2)cc1	O3G	n-benzyl-1-(4-fluorophenyl)methanamine
O=C1NC(=Nc2ccccc12)SCCN3CCN(CC3)c4ccccn4	O3H	2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{h}-quinazolin-4-one
Cc1ccc(c(F)c1F)c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2	O3I	2-[(1m)-5-chloro-2',3'-difluoro-4'-methyl[1,1'-biphenyl]-3-yl]-n-(4-methylpyridin-3-yl)acetamide
CC(=O)N1CCN(CCCc2ccccc2)CC1	O3J	1-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one
CCCCCCCCCCNC(=O)CBr	O3K	2-bromanyl-n-decyl-ethanamide
O=C(CCSCc1cccnc1)NCc2ccc(nc2)c3ccccn3.[Ir](c4ccccc4c5ccccn5)c6ccccc6c7ccccn7	O3L	(n-[([2,2'-bipyridin]-5-yl-kappa~2~n~1~,n~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(pyridin-2-yl-kappan)phenyl-kappac~1~]iridium
Oc1ccc(CN2CCc3ccccc3C2)cc1	O3M	4-[(3,4-dihydroisoquinolin-2(1h)-yl)methyl]phenol
OC(=O)CC[C@H]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCC4CCCCC4)c2C(O)=O	O3N	(2s)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ClCC(=O)NCCC1CCN(CC1)C(=O)C2(CCNCC2)Nc3ccc(Cl)cc3	O3O	2-chloranyl-~{n}-[2-[1-[4-[(4-chlorophenyl)amino]piperidin-4-yl]carbonylpiperidin-4-yl]ethyl]ethanamide
CN(CCN)Cc1c[nH]cc1c2cccc(NC(=O)C=C)c2	O3P	n-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1h-pyrrol-3-yl)phenyl]prop-2-enamide
CCCCN1N=Nc2ccc(c(C)c2C1=O)C(=O)C3=CNN(C)C3=O	O3Q	3-butyl-5-methyl-6-[(2-methyl-3-oxidanylidene-1h-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one
CN(Cc1ccc(Cl)c(Cl)c1)c2ccc(cn2)[S](N)(=O)=O	O3R	6-{[(3,4-dichlorophenyl)methyl](methyl)amino}pyridine-3-sulfonamide
CCC(=O)Nc1cccc(c1)c2c[nH]cc2CN(C)CCN	O3S	n-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1h-pyrrol-3-yl)phenyl]propanamide
FC1(F)CCC(CC1)(Oc2ccc(Cl)cc2)C(=O)N3CCC(CC3)CNC(=O)CCl	O3T	2-chloranyl-~{n}-[[1-[1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
CSC1=C(C#N)C2(CCCCC2)[C@H](C#N)C(=N1)NC(C)=O	O3U	n-[(1r)-1,5-dicyano-4-(methylsulfanyl)-3-azaspiro[5.5]undeca-2,4-dien-2-yl]acetamide
CC1(C)CC(=O)c2c(C1)nc3nn(c(O)c3c2c4sccc4)c5ccccc5	O3V	3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5h-pyrazolo[3,4-b]quinolin-5-one
CN(CCS)C(=O)c1ccccc1	O3W	~{n}-methyl-~{n}-(2-sulfanylethyl)benzamide
CC1(C)CC(=O)c2c(C1)nc3nn(c(O)c3c2c4ccccc4Cl)c5ccccc5	O3Y	4-(2-chlorophenyl)-3-hydroxy-7,7-dimethyl-2-phenyl-2,6,7,8-tetrahydro-5h-pyrazolo[3,4-b]quinolin-5-one
Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CO)C(O)=O)c1O	O3Z	(2~{r})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-propanoic acid
CCCc1c(OCCCN(C)C(=O)Nc2ccc(cc2)C(O)=O)ccc3c1onc3C(F)(F)F	O40	4-{[methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid
C[S](=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3	O41	5-cyclopropyl-n-[1-(methylsulfonyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)c3ccccc3	O42	4-[4-(phenylcarbonyl)piperazin-1-yl]carbonylbenzenesulfonamide
O=C(NC1CC1)c2ccc(cc2)c3cnc4n3nc(NC5CCCCC5)cc4NCC6CCOCC6	O43	4-{6-(cyclohexylamino)-8-[(tetrahydro-2h-pyran-4-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}-n-cyclopropylbenzamide
F[S](=O)(=O)c1ccc(CN2CCN(CC2)c3nc(Nc4[nH]nc(c4)C5CC5)cc(n3)C(=O)NCC#C)cc1	O44	4-[(4-{4-[(3-cyclopropyl-1h-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-yl)carbamoyl]pyrimidin-2-yl}piperazin-1-yl)methyl]benzene-1-sulfonyl fluoride
CC(=C)CONC(=O)C(O)=O	O45	2-(2-methylprop-2-enoxyamino)-2-oxidanylidene-ethanoic acid
Oc1cccc(CC(=O)NC2(CCOCC2)c3cccc(F)c3)c1	O46	n-[4-(3-fluorophenyl)oxan-4-yl]-2-(3-hydroxyphenyl)acetamide
CCCc1cc(nc(C=N)n1)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)C	O47	3-{2-[(e)-iminomethyl]-6-propylpyrimidin-4-yl}-n,n-dimethyl-5-(trifluoromethyl)benzamide
CCCCCCCCCCO[S](N)(=O)=O	O48	decyl sulfamate
ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCOCC2)Oc3ccc(Cl)cc3	O49	2-chloranyl-~{n}-[[1-[4-(4-chloranylphenoxy)oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
Cc1ccc2OCc3cnn(CC(=O)Nc4ccc5OCCOc5c4)c3c2c1	O4A	n-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(8-methyl[1]benzopyrano[4,3-c]pyrazol-1(4h)-yl)acetamide
C1COCCOCCOCCOCCOCCO1	O4B	1,4,7,10,13,16-hexaoxacyclooctadecane
CC(C)N1N=Nc2ccc(c(C)c2C1=O)C(=O)C3=CNN(C)C3=O	O4C	5-methyl-6-[(2-methyl-3-oxidanylidene-1h-pyrazol-4-yl)carbonyl]-3-propan-2-yl-1,2,3-benzotriazin-4-one
Cc1cc(C)c2c(n1)n(CC(=O)NCCCN3CCOCC3)nc2n4cccc4	O4D	2-[4,6-dimethyl-3-(1h-pyrrol-1-yl)-1h-pyrazolo[3,4-b]pyridin-1-yl]-n-[3-(morpholin-4-yl)propyl]acetamide
CN(CCS)C(=O)c1cccc(Br)c1	O4E	3-bromanyl-~{n}-methyl-~{n}-(2-sulfanylethyl)benzamide
Cc1cnccc1N2CCC(CC2)C(=O)NC3(CC3)C#N	O4F	n-(1-cyanocyclopropyl)-1-(3-methylpyridin-4-yl)piperidine-4-carboxamide
O=C(Nc1cccc(NC(=O)c2ccc3OCCOc3c2)c1)c4occc4	O4G	n-{3-[(furan-2-carbonyl)amino]phenyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC(CC2)CNC(=O)CCl	O4I	2-chloranyl-~{n}-[[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide
CC(=O)c1cc(C)n(NC(=O)C2=NNC(=O)c3ccccc23)c1C	O4L	n-(3-acetyl-2,5-dimethyl-1h-pyrrol-1-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
O|[Mn++](|O)(|O)|O	O4M	manganese tetrahydrate ion
CCC[C@H](NC(=O)c1ccccc1CN(CC=C)Cc2ccc3OCOc3c2C(O)=O)c4ccc(OC)cc4	O4N	5-[[[2-[[(1s)-1-(4-methoxyphenyl)butyl]carbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
CN1C(=O)N(CC2CCOCC2)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O	O4O	1,4-dimethyl-3-(oxan-4-ylmethyl)-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-benzimidazol-2-one
COc1ccccc1OCC(=O)N(C)[C@@H](c2sccc2)c3c[nH]c4ccccc34	O4P	n-[(r)-(1h-indol-3-yl)(thiophen-2-yl)methyl]-2-(2-methoxyphenoxy)-n-methylacetamide
CC(/CC(O)=O)=C\Cl	O4Q	(~{e})-4-chloranyl-3-methyl-but-3-enal
ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCC2)Oc3ccccc3	O4R	2-chloranyl-~{n}-[[1-(1-phenoxycyclopentyl)carbonylpiperidin-4-yl]methyl]ethanamide
CCc1ccc(CNC(=O)CN2C(=O)[C@H]3CCCCN3c4ccc(cc24)C(=O)N5CCCC5)cc1	O4S	n-[(4-ethylphenyl)methyl]-2-[(6ar)-6-oxo-3-(pyrrolidine-1-carbonyl)-6,6a,7,8,9,10-hexahydro-5h-pyrido[1,2-a]quinoxalin-5-yl]acetamide
C[C@@H](N[S](C)(=O)=O)c1cncc(c1)N2C(=O)c3ccc(Cl)cc3C2(C)C	O4T	~{n}-[(1~{r})-1-[5-(6-chloranyl-1,1-dimethyl-3-oxidanylidene-isoindol-2-yl)pyridin-3-yl]ethyl]methanesulfonamide
CNC(=O)c1ccc2n(cnc2c1)c3ccc(CNC(=O)c4cc(Cc5ccccc5)n(C)n4)cc3	O4U	~{n}-methyl-1-[4-[[[1-methyl-5-(phenylmethyl)pyrazol-3-yl]carbonylamino]methyl]phenyl]benzimidazole-5-carboxamide
CCOc1ccccc1n2nnc(c2N)[S](=O)(=O)c3ccc(C)cc3	O4V	1-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfonyl]-1h-1,2,3-triazol-5-amine
Cn1cc(cn1)C(=O)N2CC(C2)Oc3cncc(c3)N4C(=O)c5ccc(Cl)cc5C4(C)C	O4W	5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylazetidin-3-yl]oxypyridin-3-yl]isoindol-1-one
C[C@@H](N1C=Nc2ccccc2C1=O)C(O)=O	O4Y	(2r)-2-(4-oxoquinazolin-3(4h)-yl)propanoic acid
N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccccc2F)cc1	O4Z	1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
Cc1cc(ccn1)c2ncc(CC(=O)Nc3ccc(cn3)c4cnccn4)cc2C	O50	2-[(2p)-2',3-dimethyl[2,4'-bipyridin]-5-yl]-n-[(5p)-5-(pyrazin-2-yl)pyridin-2-yl]acetamide
NCCNC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2	O51	(3s)-n~1~-(2-aminoethyl)-n~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
CC(C)c1ccc(cc1)[C@@H]2NC(=O)c3cccnc3N2	O53	(2s)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1h-pyrido[2,3-d]pyrimidin-4-one
CCNC(=O)Nc1cc2c(cn1)c(C)ccc2c3ccnc(C)c3	O54	1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea
N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(Br)cc2O)cc1	O55	1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
CN(C)CCSSCCC(=O)N1CCC(O)(CC1)c2ccc(Cl)c(c2)C(F)(F)F	O56	1-[4-[4-chloranyl-3-(trifluoromethyl)phenyl]-4-oxidanyl-piperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one
Fc1ccc2Nc3ccccc3N(Cc4ccccc4)C(=O)c2c1	O57	10-benzyl-2-fluoro-5,10-dihydro-11h-dibenzo[b,e][1,4]diazepin-11-one
OC(=O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CCc3cc(Cl)ccc3n4cnnn4)cc1	O58	{4-[(n-{3-[5-chloro-2-(1h-tetrazol-1-yl)phenyl]propanoyl}-l-phenylalanyl)amino]phenyl}acetic acid
N[S](=O)(=O)OCCCCCCCCO[S](N)(=O)=O	O59	octane-1,8-diyl disulfamate
OC(=O)[C@@H]1CC[C@H](CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4	O5A	trans-4-{(3r)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid
OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc(ccc34)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5	O5B	trans-4-[(3ar,9br)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3h-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
CC(=O)c1c(C)c(n2ccccc12)C(=O)c3ccc(F)cc3	O5C	1-[(4s)-3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethan-1-one
COc1cccc(Cl)c1C[C@@H]2COCCN2C(=O)c3[nH]nc(c3)c4cc(C)c(N)cn4	O5D	[3-(5-amino-4-methylpyridin-2-yl)-1h-pyrazol-5-yl]{(3r)-3-[(2-chloro-6-methoxyphenyl)methyl]morpholin-4-yl}methanone
O=C(Nc1[nH]nnn1)[C@H](Nc2ccccc2)c3ccccc3	O5E	(2r)-2-phenyl-2-(phenylamino)-n-(1h-tetrazol-5-yl)acetamide
CNC(=O)CCCn1c(nc2cccc(C(=O)N[C@@H](C)c3ccc4ccccc4c3)c12)c5cncc6ccccc56	O5F	(2p)-2-(isoquinolin-4-yl)-1-[4-(methylamino)-4-oxobutyl]-n-[(1s)-1-(naphthalen-2-yl)ethyl]-1h-benzimidazole-7-carboxamide
COc1ccccc1C[C@@H]2COCCN2C(=O)c3[nH]nc(c3)c4cc(C)ccn4	O5G	{(3r)-3-[(2-methoxyphenyl)methyl]morpholin-4-yl}[3-(4-methylpyridin-2-yl)-1h-pyrazol-5-yl]methanone
N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccccc2)c1	O5H	1-[2-[(phenylmethyl)amino]ethyl]-3-(3-sulfamoylphenyl)urea
ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCC2)Nc3ccc(Cl)cc3	O5I	2-chloranyl-~{n}-[[1-[1-[(4-chlorophenyl)amino]cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide
COc1ccc(cc1)C(=O)CN2C(=O)NC(C2=O)(c3ccccc3)c4ccccc4	O5J	3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione
N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(F)cc2)cc1	O5K	1-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
NC(=O)c1ccc(cc1)C(=O)NOCc2ccc(Sc3ccc(N)cc3)c(c2)C(F)(F)F	O5L	n1-[[4-(4-aminophenyl)sulfanyl-3-(trifluoromethyl)phenyl]methoxy]benzene-1,4-dicarboxamide
Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOC[C@H]3Cc4ccccc4F	O5M	{(3r)-3-[(2-fluorophenyl)methyl]morpholin-4-yl}[3-(4-methylpyridin-2-yl)-1h-pyrazol-5-yl]methanone
N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccccc2F)c1	O5N	1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea
CCC[C@H](NC(=O)c1cccc2nc(n([C@H]3C[C@H](C3)C(=O)NC)c12)c4cncc5ccccc45)c6ccc(cc6)C(F)(F)F	O5O	(2p)-2-(isoquinolin-4-yl)-1-[(1s,3r)-3-(methylcarbamoyl)cyclobutyl]-n-{(1s)-1-[4-(trifluoromethyl)phenyl]butyl}-1h-benzimidazole-7-carboxamide
Cc1ccnc(c1)c2[nH]nc(c2)C(=O)N3CCOC[C@H]3Cc4ccccc4	O5P	[(3r)-3-benzylmorpholin-4-yl][5-(4-methylpyridin-2-yl)-1h-pyrazol-3-yl]methanone
CCCCCCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O	O5R	(2~{r},3~{s},4~{s},5~{s},6~{r})-2-[(2~{s},3~{r},4~{r},5~{s},6~{r})-5-[(2~{r},3~{r},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-methyl-6-octoxy-3-oxidanyl-oxan-4-yl]oxy-6-methyl-oxane-3,4,5-triol
CCC(=O)N1CC(C1)NC(=O)Cn2c(C3CC3)c(C(=O)N4CCc5c(C4)cccc5OC)c6cc(Cl)cc(C)c26	O5S	2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1h)-carbonyl)-7-methyl-1h-indol-1-yl]-n-(1-propanoylazetidin-3-yl)acetamide
N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccc(Br)cc2O)c1	O5T	1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea
NCCCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc3ccc4O[C@H](CCC(O)=O)COc4c3C(O)=O	O5U	(2r)-6-[[(1r,2s)-2-(6-azanylhexanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2C(=O)N3CC=C(C3)c4ccccc4	O5V	2-[4-bromo-2-(3-phenyl-2,5-dihydro-1h-pyrrole-1-carbonyl)phenoxy]-n-(1-propanoylazetidin-3-yl)acetamide
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P-](=O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO[P-](O)(=O)=O)n4cnc5c(N)[n+](C)cnc45)O2)C(=O)NC1=O	O5W	[(3~{s},5~{r})-5-(6-azanyl-1-methyl-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2~{r},3~{s},5~{r})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate
CN(C)CCC#Cc1cc(C)cc(N)n1	O5X	6-[4-(dimethylamino)but-1-yn-1-yl]-4-methylpyridin-2-amine
CCC(=O)N1CC(C1)NC(=O)Cn2cc(C(=O)N3CCc4c(C3)cccc4OC)c5cc(Br)ccc25	O5Y	2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1h)-carbonyl)-1h-indol-1-yl]-n-(1-propanoylazetidin-3-yl)acetamide
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3oc(Br)cc3	O5Z	(2~{s})-1-[(2~{r})-2-azanyl-3-phenyl-propanoyl]-~{n}-[(5-bromanylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
N[S](=O)(=O)OCCCCCCCCCCO[S](N)(=O)=O	O60	decane-1,10-diyl disulfamate
Clc1ccc(n2cnnn2)c(CCNC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccc5NC(=O)CSc5c4)c1	O61	n-[(2s)-1-({2-[5-chloro-2-(1h-tetrazol-1-yl)phenyl]ethyl}amino)-1-oxo-3-phenylpropan-2-yl]-3-oxo-3,4-dihydro-2h-1,4-benzothiazine-7-carboxamide
CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c(cccc4C(O)=O)c3)c5c(Cl)cccc5Cl	O62	6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid
CC[C@H](NC(=O)c1cccc(c1Cl)C(F)(F)F)C=O	O64	2-chloro-n-[(1s)-1-formylpropyl]-3-(trifluoromethyl)benzamide
Cc1c(CO)cc(cc1CO)C(O)=O	O65	3,5-bis(hydroxymethyl)-4-methyl-benzaldehyde
OC(=O)CC[C@H]1N=CNC1=O	O66	3-[(4~{r})-5-oxidanylidene-1,4-dihydroimidazol-4-yl]propanoic acid
CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2NC(=O)c3onc(C)c3	O67	n-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide
CN(CCS)C(=O)c1ccc(F)cc1	O68	4-fluoranyl-~{n}-methyl-~{n}-(2-sulfanylethyl)benzamide
CNC(=O)[C@@H]1C[C@@H](C1)n2c(nc3cccc(C(=O)N[C@@H](C)c4ccc5ccccc5c4)c23)c6cncc7ccccc67	O69	(2p)-2-(isoquinolin-4-yl)-1-[(1s,3r)-3-(methylcarbamoyl)cyclobutyl]-n-[(1s)-1-(naphthalen-2-yl)ethyl]-1h-benzimidazole-7-carboxamide
NCc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)NC(=O)c3cc(on3)C4CC4	O6A	n-(1-{[4-(aminomethyl)phenyl]sulfonyl}piperidin-4-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
CN(C)CCSSCCNC(=O)C1CCN(CC1)C(=O)C(C)(C)Oc2ccc(Cl)cc2	O6C	1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{n}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide
COC([C@H](Oc1nc(C)cc(n1)c2ccc(C)c(N)c2)C(O)=O)(c3ccccc3)c4ccccc4	O6D	(2s)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid
CC[C@@H]\1[C@@H](C)C(=O)NC\1=C\c2[nH]c(\C=C3/N=C(/C=C/4NC(=O)C(=C/4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C	O6E	3-[5-[[(3~{r},4~{r})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{h}-pyrrol-2-yl]methyl]-4-methyl-1~{h}-pyrrol-3-yl]propanoic acid
CCN(C(=O)c1nc(c2sccc2)c3n1CCc4cc(OC)c(OC(C)C)cc34)C(C)(C)C	O6F	n-tert-butyl-n-ethyl-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
CCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1	O6G	n-(2-cyano-3-methyl-1h-indol-5-yl)butane-1-sulfonamide
Cc1cc(C)c(C[C@H](N)C(O)=O)c(C)c1	O6H	2,4,6-trimethyl-l-phenylalanine
CN(C)CCCCc1cc(C)cc(N)n1	O6I	6-[4-(dimethylamino)butyl]-4-methylpyridin-2-amine
CCCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1	O6J	n-(2-cyano-3-methyl-1h-indol-5-yl)pentane-1-sulfonamide
CC(C)(C)OC(=O)NC1=CC=CN([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)NCc4ccccc4)C1=O	O6K	~{tert}-butyl ~{n}-[1-[(2~{s})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{s},3~{r})-3-oxidanyl-4-oxidanylidene-1-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCC2)Oc3ccc(Cl)cc3	O6L	2-chloranyl-~{n}-[[1-[1-(4-chloranylphenoxy)cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide
Cc1ccc(N[S](=O)(=O)c2cccc(c2)C#N)c3[nH]cc(C#N)c13	O6M	3-cyano-n-(3-cyano-4-methyl-1h-indol-7-yl)benzene-1-sulfonamide
O=C1C=C(Oc2c1cccc2c3ccc4OCCOc4c3)N5CCOCC5	O6O	(8m)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4h-1-benzopyran-4-one
C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(O)=O)S[C@@H]3CN[C@H](CN[S](N)(=O)=O)C3	O6P	doripenem
Clc1ccc(CN2CC(=O)N[S]2(=O)=O)cc1Cl	O6Q	5-[(3,4-dichlorophenyl)methyl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
CN1NC=C(C1=O)C(=O)c2ccc3N=NN(Cc4ccc(F)cc4)C(=O)c3c2C	O6R	3-[(4-fluorophenyl)methyl]-5-methyl-6-[(2-methyl-3-oxidanylidene-1h-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one
O=C(CCN1C(=O)COc2ccccc12)OCC3=Nc4scc(c5ccccc5)c4C(=O)N3	O6S	(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxo-2,3-dihydro-4h-1,4-benzoxazin-4-yl)propanoate
CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Fe@@]234)C(=O)NCCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67	O6T	biotc4-1 cofactor
CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc3cn(cn3)C(C)(C)CNCC(C)(C)C	O6U	nirogacestat
C[C@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C3=Nc4scc(c5ccccc5)c4C(=O)N3	O6V	(1s)-1-(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl [(2s)-3-oxo-3,4-dihydro-2h-1,4-benzothiazin-2-yl]acetate
FC(F)(F)CCC[S](=O)(=O)Nc1ccc2cnccc2c1	O6W	4,4,4-tris(fluoranyl)-~{n}-isoquinolin-6-yl-butane-1-sulfonamide
COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c4cccc(n4)[C@@H](O)C(F)(F)F	O6X	~{n}-[6-methoxy-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indazol-5-yl]-6-[(1~{r})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]pyridine-2-carboxamide
Cc1cc(Oc2ccc(CC(=O)N3CCOCC3)cc2)ccc1C#N	O6Y	2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile
CCCC[S](=O)(=O)Nc1ccc2[nH]ncc2c1	O6Z	~{n}-(1~{h}-indazol-5-yl)butane-1-sulfonamide
CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc3OCOc3c(c2)c4ccc(CC(O)=O)cc4	O71	(4-{6-[(2s)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2h-1,3-benzodioxol-4-yl}phenyl)acetic acid
Nc1nccc2cccnc12	O72	1,7-naphthyridin-8-amine
Cn1c(C)c(COc2ccc(cc2)[N+]([O-])=O)c3C(=O)C(=CC(=O)c13)NCCCCN	O73	5-[(4-aminobutyl)amino]-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]-1h-indole-4,7-dione
Clc1ccccc1NC2=N\C(Nc3ccccc23)=C4/C=CC=CC4=O	O74	6-[4-(2-chloroanilino)-1h-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one
CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(=O)N(CCN(C)C)Cc3ccccc3	O75	n-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-n-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide
CCOC(=O)C1=Nc2ccc(c(C)c2C(=O)N1c3ccccc3)C(=O)C4=CNN(C)C4=O	O76	ethyl 5-methyl-6-[(2-methyl-3-oxidanylidene-1h-pyrazol-4-yl)carbonyl]-4-oxidanylidene-3-phenyl-quinazoline-2-carboxylate
N[C@@H](CCN[C@@H](Cc1[nH]cnc1)C(O)=O)C(O)=O	O77	n-[(3s)-3-amino-3-carboxypropyl]-l-histidine
OC(=O)C1=CC(=N)CCC1	O78	(3z)-3-iminocyclohex-1-ene-1-carboxylic acid
CN[C@@H]([C@H](C)O)C(O)=O	O7A	n-methyl-l-allothreonine
O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]4CN5CCC4CC5	O7B	(3~{a}~{s})-2-[(3~{s})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{h}-benzo[de]isoquinolin-1-one
CN1C(=O)N(Cc2ccccc2)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O	O7C	1,4-dimethyl-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)benzimidazol-2-one
CN[C@@H](Cc1c[nH]c2cccc(OC)c12)C(O)=O	O7D	4-methoxy-n-methyl-l-tryptophan
CCOC(=O)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	O7E	6-(ethoxycarbonyl)uridine 5'-(dihydrogen phosphate)
Nc1cccc(c1)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc(O)c(O)c3	O7F	4-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol
CC(C)[C@H](N(C)C)C(O)=O	O7G	n,n-dimethyl-l-valine
CCOc1ccc2c(c1)ncnc2c3ccc(C(O)=O)c(c3)C4CCCC4	O7I	(4m)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid
OC(=O)CC[C@H](N[C@@H](CCN[C@@H](Cc1[nH]cnc1)C(O)=O)C(O)=O)C(O)=O	O7J	n-[(1s)-1-carboxy-3-{[(1s)-1-carboxy-2-(1h-imidazol-5-yl)ethyl]amino}propyl]-l-glutamic acid
CCC(=O)N1C[C@H]2N(C[C@H]1C)c3c(cnc4c(F)c(c(Cl)cc34)c5c(O)cccc5F)N(C)C2=O	O7K	pyrazinoquinolinone
CC(=O)c1sc(cc1)C#N	O7L	5-ethanoylthiophene-2-carbonitrile
COC(=O)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	O7M	6-(methoxycarbonyl)uridine 5'-(dihydrogen phosphate)
NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC1=O)NC(N)=N)c2	O7N	1-[(8~{r},15~{s},18~{s})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
OC(=O)CSc1nc(Cl)cc(Nc2cccc3CCCCc23)n1	O7O	2-[4-chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid
CN1CCN(CC1=O)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2	O7P	2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile
CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Fe]234)C(=O)NCCCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67	O7Q	biotc5-1 cofactor
CC(=O)c1ccc2OCCc2c1	O7R	1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1CC=C)n3	O7S	(3r,4r,5e,10e,12e,14s,16r,26ar)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1h,7h,22h-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione
C1CC(CCN1)[C@@H](COc2ccc(cc2)c3nc4ccccc4n3Cc5ccccc5)n6c7ccccc7nc6c8ccccc8	O7T	deltarasin
N[P@@]1(=O)NC(=O)NC=C1	O7U	(2r)-2-amino-2,5-dihydro-1,5,2-diazaphosphinin-6(1h)-one 2-oxide
C[C@H](COC(=O)Nc1cc2ccccc2cn1)[C@H]3OC(=O)[C@H]4CCCN4C(=O)c5coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]3C)n5	O7V	(2r)-2-[(3s,4r,5e,10e,12e,14s,16r,26ar)-16-fluoro-14-hydroxy-4,12-dimethyl-1,7,22-trioxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1h,3h,22h-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate
CCc1ccc(CN(C)C(=O)CCc2oc(CCc3c[nH]c4ccccc34)nn2)cc1	O7W	~{n}-[(4-ethylphenyl)methyl]-3-[5-[2-(1~{h}-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]-~{n}-methyl-propanamide
Oc1cccc(c1)[S](=O)(=O)c2ccc(CN[S](=O)(=O)c3cc(O)c(O)cc3c4ccc(O)c(O)c4)cc2	O7X	(1p)-3',4,4',5-tetrahydroxy-n-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide
C[C@H](COC(=O)Nc1cc2ccccc2cn1)[C@H]3OC(=O)[C@H]4CCCN4C(=O)c5coc(CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]3C)n5	O7Y	(2r)-2-[(3s,4r,5e,10e,12e,14s,26ar)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1h,3h,22h-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate
CC1(Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3	O7Z	2-[[6,7-bis(chloranyl)-2-cyclopentyl-2-methyl-1-oxidanylidene-3~{h}-inden-5-yl]oxy]ethanoic acid
CN(C)Cc1ccc2n(CC(F)(F)F)c3ccccc3c2c1	O80	n,n-dimethyl-1-[9-(2,2,2-trifluoroethyl)-9h-carbazol-3-yl]methanamine
O[P](O)(=O)O[C@@H]1[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O	O81	(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
CNCc1ccc2n(CCF)c3ccccc3c2c1	O82	1-[9-(2-fluoroethyl)-9h-carbazol-3-yl]-n-methylmethanamine
CNCc1ccc2n(CC(F)F)c3ccccc3c2c1	O83	1-[9-(2,2-difluoroethyl)-9h-carbazol-3-yl]-n-methylmethanamine
O[P](O)(=O)C\C=C\C1=CN([C@H]2C[C@H]3O[C@](OC[C@H]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)NC1=O	O84	[(2~{r},4~{a}~{r},6~{r},7~{a}~{r})-6-[2,4-bis(oxidanylidene)-5-[(~{e})-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4~{a},6,7,7~{a}-tetrahydro-4~{h}-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid
CN(CCS)C(=O)c1cccc(F)c1	O85	3-fluoranyl-~{n}-methyl-~{n}-(2-sulfanylethyl)benzamide
OC(=O)CSc1nc(Cl)cc(Nc2cccc(OCCc3ccccc3)c2)n1	O86	2-[4-chloranyl-6-[[3-(2-phenylethoxy)phenyl]amino]pyrimidin-2-yl]sulfanylethanoic acid
FC(F)(F)c1cccc(c1)N2CCN(CC2)C(=O)C3=CC(=O)Nc4ccccc34	O87	4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}quinolin-2(1h)-one
Oc1ccc(cc1O)[S](=O)(=O)NCc2ccc(cc2)[S](=O)(=O)c3ccc(O)c(O)c3	O88	n-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3,4-dihydroxybenzene-1-sulfonamide
CN(C)c1ccc(cc1)C=Nc2sc3cc(C)ccc3[n+]2C	O89	4-[(~{e})-(3,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-~{n},~{n}-dimethyl-aniline
Cc1nc2cc(OC(F)(F)F)ccc2n1c3sc(cc3)C(=O)NC4CC4	O8A	n-cyclopropyl-5-[2-methyl-5-(trifluoromethoxy)-1h-benzimidazol-1-yl]thiophene-2-carboxamide
Cc1ccc(cc1)n2nc3ccc(NC(=O)COc4ccccc4C)cc3n2	O8B	2-(2-methylphenoxy)-n-[2-(4-methylphenyl)-2h-benzotriazol-5-yl]acetamide
COc1ccc(cc1)C#N	O8C	4-methoxybenzenecarbonitrile
CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1CC=C)n3	O8D	(3r,4r,5e,10e,12e,14s,26ar)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1h,3h,22h-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4h,17h)-tetrone
Oc1ccc(cc1O)c2cc(O)c(O)cc2[S](=O)(=O)NCc3ccc(cc3)[S](=O)(=O)c4ccc(O)c(O)c4	O8F	(1p)-n-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide
[N-]=[N+]=NCC(=O)N1CCC(CC1)c2onc(n2)c3sccc3	O8G	1-(azidoacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine
Ic1ccc(cc1)[S](=O)(=O)NCc2cn(CC(=O)N3CCC(CC3)c4onc(n4)c5sccc5)nn2	O8H	4-iodo-n-[(1-{2-oxo-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl}-1h-1,2,3-triazol-4-yl)methyl]benzenesulfonamide
CCOC(=O)\C(=N/O)C(=O)CC	O8I	ethyl (2~{z})-2-hydroxyimino-3-oxidanylidene-pentanoate
CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1C)n3	O8J	(3r,4r,5e,10e,12e,14s,26ar)-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-8,9,14,15,24,25,26,26a-octahydro-1h,3h,22h-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4h,17h)-tetrone
CO[C@H]1\C=C\CCCCC(=O)CCC(=C\[C@@H](C)[C@@H]1O)/C	O8K	(4z,6r,7s,8s,9e)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-one
C[C@H](C(=O)Nc1cnccc1C)c2cc(Cl)cc(O[C@@H]3CC(=O)N3)c2	O8L	(2s)-2-(3-chloro-5-{[(2r)-4-oxoazetidin-2-yl]oxy}phenyl)-n-(4-methylpyridin-3-yl)propanamide
CN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)ncnc23)CC(N)=O	O8M	2-[{[(2r,3s,4r,5r)-5-(6-amino-8-methyl-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]acetamide
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO	O8N	octacosan-1-ol
Oc1ccc(cc1O)[S](=O)(=O)c2ccc(CN3c4cc(O)c(O)cc4c5cc(O)c(O)cc5[S]3(=O)=O)cc2	O8O	(10ap)-6-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6h)-dione
C[C@H](COC(=O)Nc1ccnc(Br)c1)[C@H]2OC(=O)[C@H]3CCCN3C(=O)c4coc(CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]2C)n4	O8P	(2r)-2-[(3s,4r,5e,10e,12e,14s,26ar)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1h,3h,22h-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl (2-bromopyridin-4-yl)carbamate
Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)NCCc4ccc(Cl)cc4)c5ccccc5	O8Q	5-azanyl-~{n}-[[4-[[(2~{s})-1-[2-(4-chlorophenyl)ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
COCCOC(=O)\C(=N/O)C(C)=O	O8R	2-methoxyethyl (2~{z})-2-hydroxyimino-3-oxidanylidene-butanoate
C[C@H](COC(=O)Nc1ccc(cc1)C(F)(F)F)[C@H]2OC(=O)[C@H]3CCCN3C(=O)c4coc(CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]2C)n4	O8S	(2r)-2-[(3s,4r,5e,10e,12e,14s,26ar)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1h,3h,22h-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl [4-(trifluoromethyl)phenyl]carbamate
Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)NC4CCCCC4)c5ccccc5	O8T	5-azanyl-~{n}-[[4-[[(2~{s})-4-cyclohexyl-1-(cyclohexylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
COc1ccc(N)cc1	O8U	4-methoxyaniline
C[C@@H](COC(=O)Nc1cc2ccccc2cn1)[C@H]3OC(=O)[C@H]4CCCN4C(=O)c5coc(CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]3C)n5	O8V	(2s)-2-[(3s,4r,5e,10e,12e,14s,26ar)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1h,3h,22h-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate
CC[C@H](C)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2	O8W	5-azanyl-~{n}-[[4-[[(2~{s})-1-[[(2~{s})-butan-2-yl]amino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Oc1cccc(c1)[S](=O)(=O)c2ccc(CCN[S](=O)(=O)c3ccc(O)c(O)c3)cc2	O8X	3,4-dihydroxy-n-{2-[4-(3-hydroxybenzene-1-sulfonyl)phenyl]ethyl}benzene-1-sulfonamide
CCCCCC=O	O8Y	hexanal
CC(C)CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2	O8Z	5-azanyl-~{n}-[[4-[[(2~{s})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc3c1onc3C(F)(F)F	O90	{3-chloro-4-[(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)sulfanyl]phenyl}acetic acid
COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3ccc(C)cc3	O91	[2-(4-methylphenyl)-1h-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
CNC(=O)c1nc(cnc1N)c2ccc(Cl)c(c2)[S](=O)(=O)Nc3cccc(F)c3F	O92	3-amino-6-{4-chloro-3-[(2,3-difluorophenyl)sulfamoyl]phenyl}-n-methylpyrazine-2-carboxamide
CN(C)C[C@@H]1CC[C@@H](CC[B](O)(O)[OH2+])C[C@]1(N)C(O)=O	O93	2-[(1~{r},3~{r},4~{s})-3-azanyl-3-carboxy-4-[(dimethylamino)methyl]cyclohexyl]ethyl-$l^{3}-oxidanyl-bis(oxidanyl)boron
Oc1ccc2c([nH]nc2[C@H]3CCCN(C3)C(=O)Cc4ccc(F)cc4)n1	O94	2-(4-fluorophenyl)-1-[(3~{s})-3-(6-oxidanyl-1~{h}-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]ethanone
Cc1c(NO)c2sc(nc2cc1C(F)(F)F)C3=N[C@@H](CO3)C(=O)N4CCCC4	O95	{(4s)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone
CC[C@H](NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O	O96	n-[(1s)-3-amino-1-ethyl-2,3-dioxopropyl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide
NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NC4CC4)c2c1	O97	4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxamide
CCC(CC)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2	O98	5-azanyl-~{n}-[[4-[[(2~{s})-4-cyclohexyl-1-oxidanylidene-1-(pentan-3-ylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Oc1cccc(c1)[S](=O)(=O)c2ccc(CN[S](=O)(=O)c3ccc(O)c(O)c3)cc2	O99	3,4-dihydroxy-n-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}benzene-1-sulfonamide
CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccc3ccccc3c2	O9A	5-ethoxy-2-fluoro-3-methyl-n'-[(naphthalen-2-yl)sulfonyl]benzohydrazide
CN1CCCC[C@@H]1C(O)=O	O9B	(2~{r})-1-methylpiperidine-2-carboxylic acid
C1CN(CCO1)c2cnc3ccc4nc(oc4c3n2)c5cccnc5	O9C	8-morpholin-4-yl-2-pyridin-3-yl-[1,3]oxazolo[5,4-f]quinoxaline
CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2	O9D	5-ethoxy-2-fluoro-3-methyl-n'-(phenylsulfonyl)benzohydrazide
CCCn1cc(CN(C)C(=O)c2sc(C)c(c2)C3=C(CCC3)c4cc(sc4C)C(=O)N(C)Cc5cn(CC)nn5)nn1	O9E	~{n}-[(1-ethyl-1,2,3-triazol-4-yl)methyl]-~{n},5-dimethyl-4-[2-[2-methyl-5-[methyl-[(1-propyl-1,2,3-triazol-4-yl)methyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carboxamide
COc1ccc(cc1)C(C)=O	O9F	1-(4-methoxyphenyl)ethanone
Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)n3cccn3	O9G	2-fluoro-3-methyl-n'-(phenylsulfonyl)-5-(1h-pyrazol-1-yl)benzohydrazide
C[NH2+][C@H](C[C@@H](OC(C)=O)[C@H]1NC(=C(CCOCc2ccccc2)S1)C=O)C(C)C	O9H	[(1~{r},3~{r})-1-acetyloxy-1-[4-methanoyl-5-(2-phenylmethoxyethyl)-2,3-dihydro-1,3-thiazol-2-yl]-4-methyl-pentan-3-yl]-methyl-azanium
Oc1ccc(cc1)c2cc(O)c(O)cc2[S](=O)(=O)NCc3ccc(cc3)[S](=O)(=O)c4ccc(O)c(O)c4	O9I	n-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-4,4',5-trihydroxy[1,1'-biphenyl]-2-sulfonamide
Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)c3ccccn3	O9J	2-fluoro-3-methyl-n'-(phenylsulfonyl)-5-(pyridin-2-yl)benzohydrazide
CN[C@H](C[C@@H](OC(C)=O)c1scc(C=O)n1)C(C)C	O9K	[(1~{r},3~{r})-1-(4-methanoyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] ethanoate
C1CN(CCS1)c2cnc3ccc4nc(oc4c3n2)c5cccnc5	O9L	2-pyridin-3-yl-8-thiomorpholin-4-yl-[1,3]oxazolo[5,4-f]quinoxaline
Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)c3ncccn3	O9M	2-fluoro-3-methyl-n'-(phenylsulfonyl)-5-(pyrimidin-2-yl)benzohydrazide
COC(=O)[C@@H](N)C[C@@H](N)Cc1ccccc1	O9N	methyl (2~{s},4~{s})-2,4-bis(azanyl)-5-phenyl-pentanoate
COc1cccc(Oc2cc(Cl)cc(NC(=O)Cc3cncc4ccccc34)c2)n1	O9O	n-{3-chloro-5-[(6-methoxypyridin-2-yl)oxy]phenyl}-2-(isoquinolin-4-yl)acetamide
Cc1cc(OCC=C)cc(c1F)C(=O)NN[S](=O)(=O)c2ccccc2	O9P	2-fluoro-3-methyl-n'-(phenylsulfonyl)-5-[(prop-2-en-1-yl)oxy]benzohydrazide
Cc1cccc(c1)C2=CC(=O)c3c(O)cc(O)cc3O2	O9Q	2-(3-methylphenyl)-5,7-bis(oxidanyl)chromen-4-one
Oc1ccc(cc1)c2cc(O)c(O)cc2[S](=O)(=O)NCc3ccc(cc3)[S](=O)(=O)c4cccc(O)c4	O9R	4,4',5-trihydroxy-n-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide
CC(C)Oc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2	O9S	2-fluoro-3-methyl-n'-(phenylsulfonyl)-5-[(propan-2-yl)oxy]benzohydrazide
Cc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2	O9T	2-(4-methylphenyl)-5,7-bis(oxidanyl)chromen-4-one
OC1=CC(=O)N(CC1)Cc2ccc(Cl)cc2c3ccccc3	O9U	1-[(5-chloro[1,1'-biphenyl]-2-yl)methyl]-4-hydroxy-5,6-dihydropyridin-2(1h)-one
CCCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2	O9V	2-fluoro-3-methyl-n'-(phenylsulfonyl)-5-propoxybenzohydrazide
C[C@@H]1CN(CCN1C(=O)/C=C/c2ccc(Cl)cc2Cn3nnc(C)n3)Cc4ccc(F)cc4	O9W	(~{e})-3-[4-chloranyl-2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]phenyl]-1-[(2~{r})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]prop-2-en-1-one
C[C@@H](OC(F)F)C(=O)Nc1cnccc1C	O9X	(2r)-2-(difluoromethoxy)-n-(4-methylpyridin-3-yl)propanamide
Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)n3nccn3	O9Y	2-fluoro-3-methyl-n'-(phenylsulfonyl)-5-(2h-1,2,3-triazol-2-yl)benzohydrazide
Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(F)cc3	O9Z	2-(4-fluorophenyl)-5,7-bis(oxidanyl)chromen-4-one
Oc1ccc2c(O[S](=O)(=O)c3cc(O)c(O)cc23)c1	OA0	(10am)-3,8,9-trihydroxy-6h-6lambda~6~-dibenzo[c,e][1,2]oxathiine-6,6-dione
Nc1oc(cn1)C(=O)c2cccc(Br)c2	OA1	(2-amino-1,3-oxazol-5-yl)-(3-bromophenyl)methanone
Nc1oc(cn1)C(=O)N(Cc2ccccc2)Cc3ccccc3	OA2	2-amino-n,n-bis(phenylmethyl)-1,3-oxazole-5-carboxamide
CC1(C)CC(=O)c2c(N)ncnc2C1	OA3	4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6h)-one
Cc1c(ccc2nc(N)nc(N)c12)c3ccccc3	OA4	5-methyl-6-phenylquinazoline-2,4-diamine
Nc1nc(N)nc(OCCOc2ccccc2)n1	OA5	6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine
OC(=O)c1ccc(O)nc1	OA7	6-hydroxypyridine-3-carboxylic acid
CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](OC(C)=O)[C@@H]1O	OA8	{[(2r,3s,4r,5s,6s)-3-(acetyloxy)-5-acetamido-4,6-dihydroxyoxan-2-yl]methoxy}phosphonic acid
C\C(=C/C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	OA9	mesaconyl coenzme a
OC(=O)C(=O)CC([O-])=O	OAA	oxaloacetate ion
CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1OC(C)=O	OAB	{[(2r,3s,4r,5s,6s)-5-acetamido-3,6-dihydroxy-4-(2-oxopropyl)oxan-2-yl]methoxy}phosphonic acid
C[C@H](Cc1ccccc1O)C(O)=O	OAC	trans-o-hydroxy-alpha-methyl cinnamate
CC(=O)O[C@H]1[C@@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O	OAD	2'-o-acetyl adenosine-5-diphosphoribose
CC1(C)S[C@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccccc2)C(O)=O	OAE	(2s,4s)-2-[(r)-{[(2r)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OC(=O)C(O)(O)C(F)(F)C(O)=O	OAF	2,2-difluoro-3,3-dihydroxybutanedioic acid
Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1	OAG	6-{[(2,5-dichlorophenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine
Nc1ncnc2n(cnc12)[C@@H]3C[C@@H](O)[C@@H](CO[P](O)(O)=O)O3	OAH	9-(2-deoxy-5-o-phosphono-alpha-d-threo-pentofuranosyl)-9h-purin-6-amine
OC(=O)C(=O)Nc1cc2[nH]ccc2cc1C(O)=O	OAI	6-(oxalyl-amino)-1h-indole-5-carboxylic acid
Cc1cc(Oc2ccc(CC(=O)N3CCOC[C@@H]3C(O)=O)cc2)ccc1C#N	OAJ	(3r)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid
OC[C@H]1O[C@@H](NC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	OAK	n-(phenylcarbonyl)-beta-d-glucopyranosylamine
OC(=O)Cc1ccc2C(=O)c3cccc(O)c3C(=O)c2c1O	OAL	(1,8-dihydroxy-9,10-dioxo-9,10-dihydro-anthracen-2-yl)-acetic acid
Cn1ncc(c1N)c2nnc(C)n2CCCn3ccnc3	OAM	4-{4-[3-(1h-imidazol-1-yl)propyl]-5-methyl-4h-1,2,4-triazol-3-yl}-1-methyl-1h-pyrazol-5-amine
CC(=O)N[C@@H]\1[C@@H](O)[C@H](O)[C@@H](CO)OC\1=N\OC(=O)Nc2ccccc2	OAN	o-(2-acetamido-2-deoxy d-glucopyranosylidene) amino-n-phenylcarbamate
Cc1noc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n1	OAO	2-{3-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl}-n-(4-methylpyridin-3-yl)acetamide
OC(=O)CC[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc3ccccc3	OAP	4-(s)-[(1-oxo-7-phenylheptyl)amino]-5-[4-(phenylmethyl)phenylthio]pentanoic acid
CC(C)NC[C@@H]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O	OAQ	{(2s)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol
N[C@H](CO)CCCNC(N)=N	OAR	n-(4-amino-5-hydroxy-pentyl)-guanidine
CC(=O)OC[C@H](N)C(O)=O	OAS	o-acetylserine
Oc1ccc(cc1O)N(Cc2ccc(cc2)[S](=O)(=O)c3ccc(O)c(O)c3)[S](=O)(=O)c4ccc(O)c(O)c4	OAT	n-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-n-(3,4-dihydroxyphenyl)-3,4-dihydroxybenzene-1-sulfonamide
CC(=C)[C@H]1CC[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]1c2c[nH]c3ccccc23	OAU	3-[(1~{s},2~{r},3~{s},6~{s})-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-yl-cyclohexyl]-1~{h}-indole
CCN(CCn1cccn1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2	OAV	2-[4-(4-cyano-3-methylphenoxy)phenyl]-n-ethyl-n-[2-(1h-pyrazol-1-yl)ethyl]acetamide
CC(C)N1C(=O)C(=Nc2c(C)nc(N)nc12)c3c[nH]nc3	OAW	2-amino-4-methyl-8-(1-methylethyl)-6-(1h-pyrazol-4-yl)pteridin-7(8h)-one
Clc1ccc(cc1)C(=O)NCN(CC2CC2)C=O	OAX	4-chloranyl-n-[[cyclopropylmethyl(methanoyl)amino]methyl]benzamide
CN1NC(=C(C1=O)C(=O)c2ccc3N(C)C(=O)N(CC4CC4)C(=O)c3c2C)C5CC5	OAY	3-(cyclopropylmethyl)-6-[(5-cyclopropyl-2-methyl-3-oxidanylidene-1h-pyrazol-4-yl)carbonyl]-1,5-dimethyl-quinazoline-2,4-dione
OC(=O)OCc1ccccc1N=[N+]=[N-]	OAZ	(2-azidophenyl)methyl hydrogen carbonate
Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc(O)c(O)c3	OB0	4-[4-(4-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol
Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Nc4ccccc4)c5ccc(O)cc5	OB1	(1s,2r,4s)-5,6-bis(4-hydroxyphenyl)-n-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
CN(c1ccccc1)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5	OB2	(1s,2r,4s)-5,6-bis(4-hydroxyphenyl)-n-methyl-n-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
CN(c1ccccc1Cl)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5	OB3	(1s,2r,4s)-n-(2-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-n-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
CCN(c1ccc(OC)cc1)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5	OB4	(1s,2r,4s)-n-ethyl-5,6-bis(4-hydroxyphenyl)-n-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
CCN(c1ccc(OC)cc1)[S](=O)(=O)[C@H]2C[C@H]3O[C@@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5	OB5	(1r,2s,4r)-n-ethyl-5,6-bis(4-hydroxyphenyl)-n-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
CCN(c1ccc(Cl)cc1)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5	OB6	(1s,2r,4s)-n-(4-chlorophenyl)-n-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
CCN(c1ccc(Cl)cc1)[S](=O)(=O)[C@H]2C[C@H]3O[C@@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5	OB7	(1r,2s,4r)-n-(4-chlorophenyl)-n-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
CCN(c1ccc2ccccc2c1)[S](=O)(=O)[C@@H]3C[C@@H]4O[C@H]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6	OB8	(1s,2r,4s)-n-ethyl-5,6-bis(4-hydroxyphenyl)-n-(naphthalen-2-yl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)N(CC(F)(F)F)c4ccccc4)c5ccc(O)cc5	OB9	(1s,2r,4s)-5,6-bis(4-hydroxyphenyl)-n-phenyl-n-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OC(=O)C(=O)Nc1ccccc1C(O)=O	OBA	2-(oxalyl-amino)-benzoic acid
Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4cccc(Br)c4)c5ccc(O)cc5	OBB	3-bromophenyl (1s,2r,4s)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccccc4F)c5ccc(O)cc5	OBC	2-fluorophenyl (1s,2r,4s)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@H](CC(=O)N=O)Cc3ccc4ccccc4c3	OBD	4-methyl-n-({1-[(2s)-1-(naphthalen-2-yl)-4-nitroso-4-oxobutan-2-yl]-1h-1,2,3-triazol-4-yl}methyl)benzamide
C[NH+]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3cccc(O)c3)C([O-])=O	OBE	3-(3-hydroxy-benzoyloxy)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid
N[C@@H](CC(F)F)C(O)=O	OBF	(2s)-2-amino-4,4-difluorobutanoic acid
Nc1nc2[nH]cnc2c(OCc3ccccc3)n1	OBG	6-(benzyloxy)-9h-purin-2-amine
Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)OC4C=CCC=C4)c5ccc(O)cc5	OBH	cyclohexa-2,5-dien-1-yl (1s,2r,4s)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
O\N=C\c1cc[n+](COC[n+]2ccc(cc2)\C=N\O)cc1	OBI	1,1'-(oxydimethylene)bis(4-formylpyridinium)dioxime
SCCNC(=O)COc1ccc(Cl)c(Cl)c1	OBJ	2-(3,4-dichlorophenoxy)-n-(2-sulfanylethyl)acetamide
CCOC(=O)CCCCCC(O)=O	OBK	7-ethoxy-7-oxidanylidene-heptanoic acid
COc1ccc2n(cnc2c1)[C@H]3O[C@H](CO)[C@@H](O[P](O)(=O)OCCNC(=O)CC[C@]4(C)[C@@H](CC(N)=O)[C@H]5[N@@+]6=C4C(=C7[C@@H](CCC(N)=O)C(C)(C)C8=[N@+]7[Co]69[N@@]%10C(=C(C)C%11=[N@+]9C(=C8)[C@@H](CCC(N)=O)[C@]%11(C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]5%10C)C)[C@H]3O	OBL	5-methoxybenzimidazolyl-norcobamide
Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5	OBM	4-bromophenyl (1s,2r,4s)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O	OBN	ouabain
Clc1cccc(CC(=O)Nc2cncc3nc[nH]c23)c1	OBO	2-(3-chlorophenyl)-n-(1h-imidazo[4,5-c]pyridin-7-yl)acetamide
Oc1ccccc1c2ccccc2[S](O)=O	OBP	2'-hydroxy-1,1'-biphenyl-2-sulfinic acid
COc1ccc2[C@H](OC(=O)c2c1N)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34	OBQ	(3~{s})-7-azanyl-6-methoxy-3-[(5~{r})-4-methoxy-6-methyl-7,8-dihydro-5~{h}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3~{h}-2-benzofuran-1-one
Cc1cc(Nc2ccc(cc2)[S](F)(F)(F)(F)F)n3ccnc3n1	OBR	(4r)-7-methyl-n-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]imidazo[1,2-a]pyrimidin-5-amine
N[C@@H](CCCCN=C1C[S@@](=O)C[C@@H](CCC(O)=O)[C@H]1CC(O)=O)C(O)=O	OBS	(z)-n^6-[(4s,5r)-5-(2-carboxyethyl)-4-(carboxymethyl)-1-hydroxydihydro-2h-thiopyranium-3(4h)-ylidene]-l-lysine
Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(Cl)cc4)c5ccc(O)cc5	OBT	(1s,2r,4s)-n-(4-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-n-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Fe]56N7C(=CC8=[N+]5C(=Cc1n26)[C@H](CCC(O)=O)[C@]8(C)CC(O)=O)[C@H](CCC(O)=O)[C@](C)(CC(O)=O)C7=C4)CCC(O)=O	OBV	12,18-didecarboxy-siroheme
OC(=O)CSc1ncnc2cc(sc12)c3sc4ccccc4c3	OBW	2-[6-(1-benzothiophen-2-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
NC(=N)NCCCCNc1nc(N)cc[n+]1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	OBX	[(2~{r},3~{s},4~{r},5~{r})-5-[4-azanyl-2-(4-carbamimidamidobutylamino)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
CC(=O)Nc1sc2cccc(c3sc(cc3)C(=O)NC4CC4)c2c1	OBY	5-[2-(acetylamino)-1-benzothiophen-4-yl]-n-cyclopropylthiophene-2-carboxamide
NOCc1ccccc1	OBZ	o-benzylhydroxylamine
Nc1sc(SCC(=O)N[C@@H](Cn2cc(nn2)C(O)=O)[B-](O)(O)O)nn1	OC0	[(1~{r})-1-[2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanoylamino]-2-(4-carboxy-1,2,3-triazol-1-yl)ethyl]-$l^{3}-oxidanyl-bis(oxidanyl)boron
O|[Ca++]	OC1	calcium ion, 1 water coordinated
O|[Ca++]|O	OC2	calcium ion, 2 waters coordinated
O|[Ca++](|O)|O	OC3	calcium ion, 3 waters coordinated
O|[Ca++](|O)(|O)|O	OC4	calcium ion, 4 waters coordinated
O|[Ca++](|O)(|O)(|O)|O	OC5	calcium ion, 5 waters coordinated
O|[Ca++](|O)(|O)(|O)(|O)|O	OC6	calcium ion, 6 waters coordinated
O|[Ca++](|O)(|O)(|O)(|O)(|O)|O	OC7	calcium ion, 7 waters coordinated
O|[Ca++](|O)(|O)(|O)(|O)(|O)(|O)|O	OC8	calcium ion, 8 waters coordinated
CCCCCCCCO	OC9	octan-1-ol
CCCCCCCC(O)=O	OCA	octanoic acid (caprylic acid)
CCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C	OCB	octanoylcarnitine
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)[C@H](OCCCO)[C@H](O)C/3=C	OCC	2alpha-(3-hydroxypropoxy)-1alpha,25-dihydroxyvitamin d3
CCCCCCCCCCCCCCCCCC=O	OCD	octadecanal
OC(=O)CCCCCCC(O)=O	OCE	octanedioic acid
Cc1ncc(CO[P](O)(O)=O)c(\C=N\OCCC(O)=O)c1O	OCF	3-[(~{e})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxypropanoic acid
Cc1ccc(cc1NC(=O)c2cnn(c2N)c3ccccc3)C(=O)Nc4ccon4	OCG	5-amino-n-[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]-1-phenyl-1h-pyrazole-4-carboxamide
O=C1Nc2ccccc2C=C1	OCH	quinolin-2(1h)-one
Cc1ccncc1NC(=O)Cc2cc(Cl)cc(N[S](N)(=O)=O)c2	OCI	2-(3-chloro-5-sulfamamidophenyl)-n-(4-methylpyridin-3-yl)acetamide
NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4cccc(N)c4)c2c1	OCJ	4-(5-{[(3-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
CCC[C@@]1(C)N(CC)C(=O)c2ccccc2NC1=O	OCK	(3~{r})-4-ethyl-3-methyl-3-propyl-1~{h}-1,4-benzodiazepine-2,5-dione
O|[Co++]	OCL	cobalt ion, 1 water coordinated
O|[Co++](|O)|O	OCM	cobalt ion, 3 waters coordinated
O|[Co++]|O	OCN	cobalt ion, 2 waters coordinated
O|[Co+3](|O)(|O)(|O)(|O)|O	OCO	cobalt ion,6 waters coordinated
CCCCCCCCNC(=O)OC[C@H](CO[P@](O)(=O)CCCCCCCC)OC(=O)NCCCCCCCC	OCP	octyl-phosphinic acid 1,2-bis-octylcarbamoyloxy-ethyl ester
N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO	OCQ	(3s)-3-[(2s)-2-amino-4-hydroxy-3-oxobutyl]pyrrolidin-2-one
CCCCCC(=O)\C=C\C=C/C/C=C/C/C=C/CCCC(O)=O	OCR	(5e,8e,11z,13e)-15-oxoicosa-5,8,11,13-tetraenoic acid
N[C@@H](C[S](O)(=O)=O)C(O)=O	OCS	cysteinesulfonic acid
CCCCCCCC	OCT	n-octane
Nc1cccc(c1)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3cc(O)c(O)cc3c4ccc(O)c(O)c4	OCU	(1m)-6-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl][1,1'-biphenyl]-3,3',4,4'-tetrol
CC(C)[C@@H](OC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O	OCV	n6-[(1r)-2-{[(1r)-1-carboxy-2-methylpropyl]oxy}-1-(mercaptomethyl)-2-oxoethyl]-6-oxo-d-lysine
COC(=O)c1c(C)c2c(O)c3C(=O)[C@]4(OC)C(=O)C=C(OC)[C@@H](O)[C@]4(O)C(=O)c3cc2cc1OC	OCW	tetracenomycin x
CCCCC\C=C\C\C=C\C=C\C(=O)C\C=C\CCCC(O)=O	OCX	(5e,11e,14e)-8-oxoicosa-5,9,11,14-tetraenoic acid
N[C@@H](CSCCO)C(O)=O	OCY	hydroxyethylcysteine
NC(=O)[C@H]1CCCc2c1[nH]c3ccc(Cl)cc23	OCZ	(1s)-6-chloro-2,3,4,9-tetrahydro-1h-carbazole-1-carboxamide
O[C@H]1C=C[C@H](F)[C@@H](O)[C@@H]1O	OD0	(1~{s},2~{r},3~{s},6~{s})-6-fluoranylcyclohex-4-ene-1,2,3-triol
NCCCNC(=O)c1sc(cc1)c2cccc3sc(cc23)C(N)=O	OD1	4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxamide
CSc1ccc(cc1)c2sc3c(SCC(O)=O)ncnc3c2	OD2	2-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
O=C1CSC(=O)N1	OD3	1,3-thiazolidine-2,4-dione
NCCCNC(=O)c1sc(cc1)c2cccc3sc(cc23)C(O)=O	OD4	4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxylic acid
Oc1ccc(cc1O)[S](=O)(=O)c2ccc(O)c(O)c2	OD5	4,4'-sulfonyldi(benzene-1,2-diol)
Nc1[se]cc(n1)c2ccc(Cc3ccccc3)cc2	OD6	4-[4-(phenylmethyl)phenyl]-1,3-selenazol-2-amine
COc1ccc2nnn(CC(=O)N(Cc3ccccn3)c4ccc(cc4)C5CCNCC5)c2c1	OD7	2-(6-methoxy-1h-benzotriazol-1-yl)-n-[4-(piperidin-4-yl)phenyl]-n-[(pyridin-2-yl)methyl]acetamide
COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4[C@@H](CC[C@]4(C)C[C@H]12)C(C)C	OD8	(2~{r},3~{s},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-[[(1~{s},3~{r},6~{s},7~{s},8~{r},9~{r},10~{r},11~{r},14~{s})-14-(me thoxymethyl)-3,10-dimethyl-9-oxidanyl-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradecanyl]oxy]oxane-3,4,5-triol
Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3cc(O)c(O)cc3c4ccc(O)c(O)c4)cc2)cc1O	OD9	(1m)-n-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide
N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(O)=O	ODA	9-amino-6,10-dioxo-octahydro-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid
NC(=N)NCCC[C@@H]1NC(=O)C[C@@H]2CCCN2C(=O)CN(Cc3ccccc3CO)Cc4ccccc4CSC[C@H](NC1=O)C(N)=O	ODB	(10s,14s,17r)-14-(3-carbamimidamidopropyl)-3-[[2-(hydroxymethyl)phenyl]methyl]-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(21),22,24-triene-17-carboxamide
CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC(CCNC(=O)CCl)CC2	ODC	2-chloranyl-~{n}-[2-[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]ethyl]ethanamide
CCCCC\C=C/C=C/CCCCCCCCC(O)=O	ODD	(10e,12z)-octadeca-10,12-dienoic acid
CCOC(=O)[C@@H]1[C@H]2O[C@@H]([C@@H]1C(=O)OCC)C(=C2c3ccc(O)cc3)c4ccc(O)cc4	ODE	diethyl (1r,2s,3r,4s)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
OC1=CNC(=O)NC1=O	ODF	5-oxidanyl-1~{h}-pyrimidine-2,4-dione
O=C(Cc1ccc(cc1)C2CC2)N3CCN(CC3)c4ccc(nn4)C#N	ODG	6-{4-[(4-cyclopropylphenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile
O=C(NCc1occc1)c2ccc3nccnc3c2	ODH	n-(furan-2-ylmethyl)quinoxaline-6-carboxamide
OCCCCCCCCO	ODI	octane-1,8-diol
COc1ccc2n(c1)ncc2C(=O)Nc3ccc(NC(=O)c4nn(C)c5ccccc45)cc3C	ODJ	n-{4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl}-1-methyl-1h-indazole-3-carboxamide
OC(=O)c1[nH]nc(c1)c2ccccn2	ODK	3-pyridin-2-yl-1h-pyrazole-5-carboxylic acid
Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3ccccc3)cc2)cc1O	ODL	n-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)benzenesulfonamide
C[C@@H](CCO)CCC=C(C)C	ODM	(3r)-3,7-dimethyloct-6-en-1-ol
C[C@@H]1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](O)[C@@H]4C(C)(C)CC[C@@H]5O)[C@]3([C@@H]2O)C1=O	ODN	(1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14r,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one
C\C(=N/O)c1ccc(O)cc1O	ODO	4-[(e)-c-methyl-n-oxidanyl-carbonimidoyl]benzene-1,3-diol
NC(=O)[C@H]1C=[N+](C=CC1=O)[C@@H]2O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	ODP	4-oxo-nicotinamide-adenine dinucleotide phosphate
CCC[C@@]1(C)N(C)C(=O)c2ccccc2NC1=O	ODQ	(3~{r})-3,4-dimethyl-3-propyl-1~{h}-1,4-benzodiazepine-2,5-dione
CCOc1cc(cc(c1)c2c(C)onc2C)[C@@H](C)O	ODR	(1r)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]ethanol
CN1CCN(CC1)C(O)=O	ODS	4-methylpiperazine-1-carboxylic acid
CC\C=C/C=C/C=C/CCCCCCCCCC(O)=O	ODT	(11e,13e,15z)-octadeca-11,13,15-trienoic acid
O[Ru--](N=O)([N+]([O-])=O)([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O	ODU	tetranitro-nitroso-oxidanyl-ruthenium(2-)
NC[C@H](O)[P](O)(O)=O	ODV	[(1r)-2-amino-1-hydroxyethyl]phosphonic acid
OC[C@@H]1[C@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2	ODW	(1~{r},2~{s},3~{s},4~{r},5~{r})-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1,2,3-triol
Cc1ccncc1NC(=O)Cc2cc(Cl)cc(N[C@H]3CCC[C@@H]3O)c2	ODX	2-(3-chloro-5-{[(1s,2s)-2-hydroxycyclopentyl]amino}phenyl)-n-(4-methylpyridin-3-yl)acetamide
CC1=C([C@@H](Oc2c(O)cccc12)c3ccc(OCCN4CC(CF)C4)cc3)c5cccc(O)c5	ODY	(2s)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2h-1-benzopyran-8-ol
C[C@@](CC(O)=C)(NC(=O)Cc1ccc(O)cc1)C=O	ODZ	2-(4-hydroxyphenyl)-~{n}-[(2~{s})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]ethanamide
Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3ccc(O)c(O)c3)cc2)cc1O	OE0	n-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3,4-dihydroxybenzene-1-sulfonamide
CCCN(CCC)[S](=O)(=O)c1ccc2[nH]c(nc2c1)c3ccccc3	OE1	2-phenyl-n,n-dipropyl-1h-benzimidazole-5-sulfonamide
N[S](=O)(=O)CCNC(=O)\C(Cc1ccc(O)c(Br)c1)=N\O	OE2	psammaplin c
CCN1C(=O)C=C(C)c2cc(CN[S](=O)(=O)c3ccccc3)ccc12	OE3	~{n}-[(1-ethyl-4-methyl-2-oxidanylidene-quinolin-6-yl)methyl]benzenesulfonamide
O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N4CC(C4)c5cccnc5	OE4	n-{4-[(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)methyl]phenyl}-3-(pyridin-3-yl)azetidine-1-carboxamide
Cc1ccc(cc1)n2nc(cc2NC(=O)c3ccc(CNC(=O)c4cnn(c4N)c5ccccc5)cc3)C(C)(C)C	OE5	5-azanyl-~{n}-[[4-[[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Clc1cccc(CC(=O)Nn2nnc3ccccc23)c1	OE6	n-(1h-benzotriazol-1-yl)-2-(3-chlorophenyl)acetamide
NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(Cl)ccc4C(O)=O)c2C(=O)N1	OE7	2-({4-[(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-chlorobenzoic acid
Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)Nc4ccc(F)cc4)c5ccccc5	OE8	5-azanyl-~{n}-[[4-[[(2~{s})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CCC1=C(C)C2=Cc3n4[Zn][N@@]5C(=CC1=N2)C(=C6C(=O)[C@H](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[C@@H](C)[C@H]7CCC(=O)OC)C	OE9	[methyl 9-ethenyl-14-ethyl-3-(3-methoxy-3-oxopropyl)-4,8,13,18-tetramethyl-20-oxophorbine-21-carboxylatato(2-)-kappa~4~n~23~,n~24~,n~25~,n~26~]zinc
COc1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4N=C(N)NC(=O)c34)cc2)c1	OEA	2-({4-[(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxybenzoic acid
Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)NCc4ccncc4)c5ccccc5	OEB	5-azanyl-~{n}-[[4-[[(2~{s})-4-cyclohexyl-1-oxidanylidene-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
[Mn][O]12[Mn]O[Mn]O[Ca]1O[Mn]2	OEC	oxygen evolving system
COc1ccc(CC(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4N=C(N)NC(=O)c34)cc2)c1	OED	[2-({4-[(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxyphenyl]acetic acid
CC(C)(C)OC(=O)N[C@@](C)(CC(O)=C)C=O	OEE	~{tert}-butyl ~{n}-[(2~{s})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]carbamate
CC(C)c1cc(Oc2c(Br)cc(CCC(O)=O)cc2Br)ccc1O	OEF	3,5-dibromo-4-(3-isopropyl-phenoxy)benzoic acid
OC(=O)COCC(O)=O	OEG	2,2'-oxydiacetic acid
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCCCl)=[N+](C)C)c1	OEH	[9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
OCCNCc1ccccc1	OEI	2-[(phenylmethyl)amino]ethanol
NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4C(O)=O)C(O)=O)c2C(=O)N1	OEJ	2-({4-[(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzene-1,4-dicarboxylic acid
CN(C)c1ccc2c(c1)C(C)(C)C3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCCCl)=[N+](C)C	OEK	4-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)-10,10-dimethyl-anthracen-9-yl]benzoic acid
CC(C)C(=O)N[C@H]1[C@@H](O[C@@H]([C@@H](F)[C@@H]1N=[N+]=N)C(O)=O)C(=O)[C@@H](O)CO	OEL	(6r)-2,6-anhydro-3,4,5-trideoxy-6-[(2s)-2,3-dihydroxypropanoyl]-3-fluoro-5-[(2-methylpropanoyl)amino]-4-triaza-1,2-dien-2-ium-1-yl-l-gulonic acid
CN[C@H](CC(O)=O)C(O)=O	OEM	n-methyl-d-aspartic acid
C[C@@H](O)[C@@H](C(O)=O)C1=N[C@@H]([C@@H](S[C@H]2Cn3cnc[n+]3C2)[C@@H]1C)C(O)=O	OEN	 biapenem imine hydrolysis product
CN(C)c1ccc(cc1)N(Cc2cscc2)C(=O)Cc3cncc4ccccc34	OEO	n-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)-n-[(thiophen-3-yl)methyl]acetamide
NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4CC(O)=O)C(O)=O)c2C(=O)N1	OEP	3-({4-[(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-(carboxymethyl)benzoic acid
C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@@H]2Cn3cnc[n+]3C2)[C@@H]1C)C(O)=O)C(O)=O	OEQ	biapenem enamine hydrolysis product
O1[Mn][O-]2|3[Mn]4|O5[Sr++]2|O6[Mn]1|3[O+]4[Mn]56	OER	sr-mn4-o5 cluster
CCCCCCCC[S@@](=O)CCO	OES	n-octyl-2-hydroxyethyl sulfoxide
[CH2]C	OET	ethyl group
C[C@@H](O)[C@H](NC(=O)CCc1ccccc1C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc3ccccc3Cl	OEU	n-{(2s)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-n~2~-[3-(2-methylphenyl)propanoyl]-l-threoninamide
CCCCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	OEV	(1s,2s,3r,6r)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
CC(C)(C)OC(=O)NC1=CC=CN([C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CC=NC3=O)[C@@H](O)C(=O)NC4CC4)C1=O	OEW	~{tert}-butyl ~{n}-[1-[(2~{s})-3-cyclohexyl-1-[[(2~{s},3~{r})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{r})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
O12|[Ca]3O4|[Mn]1O5|[Mn]2[O]36[Mn]O[Mn@]456	OEX	ca-mn4-o5 cluster
O1[Mn]O[O]23[Ca]O[Mn@]2(O[Mn]1)O[Mn]3	OEY	ca-mn4-o6 cluster
COc1ccc(cc1c2cc(n3cccnc23)C(C)=O)C(=O)NC4CCC4	OEZ	~{n}-cyclobutyl-3-(6-ethanoylpyrrolo[1,2-a]pyrimidin-8-yl)-4-methoxy-benzamide
O|[Fe++]	OF1	ferrous ion, 1 water coordinated
[Fe+3]O[Fe+3]	OF2	2 ferric ion, 1 bridging oxygen
O|[Fe+3]	OF3	ferric ion, 1 water coordinated
NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)NCc4ccccc4C(O)=O)c2C(=O)N1	OF4	2-[({4-[(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)methyl]benzoic acid
COc1ccc(OC)c(c1)c2cc(n3cccnc23)C(C)=O	OF5	1-[8-(2,5-dimethoxyphenyl)pyrrolo[1,2-a]pyrimidin-6-yl]ethanone
CNCc1csc(n1)c2cccc(Cl)c2	OF6	1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-~{n}-methyl-methanamine
NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4ccccc4CC(O)=O)c2C(=O)N1	OF7	[2-({4-[(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]acetic acid
CC(=O)c1cc(c2ccccn2)c3ncccn13	OF8	1-(8-pyridin-2-ylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone
O[C@@H]([C@@H](Cc1ccccc1)NC(=O)[C@H]2CC(F)(F)CN2C(=O)C3CCC(F)(F)CC3)C(=O)NCc4ccccn4	OF9	(2~{r})-1-[4,4-bis(fluoranyl)cyclohexyl]carbonyl-4,4-bis(fluoranyl)-~{n}-[(2~{r},3~{s})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]pyrrolidine-2-carboxamide
Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4cccc(F)c4)c5ccc(O)cc5	OFB	3-fluorophenyl (1s,2r,4s)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](CO[P](O)(O)=O)[C@H](O)[C@@H]2F	OFC	4-amino-1-(2-deoxy-2-fluoro-5-o-phosphono-beta-l-ribofuranosyl)pyrimidin-2(1h)-one
NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4CC(O)=O)C#N)c2C(=O)N1	OFD	[2-({4-[(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanophenyl]acetic acid
O=[Fe]	OFE	iron(ii) oxide
OC(=O)C[C@H](OC(=O)/C=C/c1ccc(O)cc1)[C@@H](OC(=O)\C=C\c2ccc(O)cc2)C(O)=O	OFF	2-deoxy-3,4-bis-o-[3-(4-hydroxyphenyl)propanoyl]-l-threo-pentaric acid
C[C@@H](Oc1cc(cnc1N)c2c[nH]nc2C)c3cc(F)ccc3n4nccn4	OFG	3-[(1r)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]-5-(3-methyl-1h-pyrazol-4-yl)pyridin-2-amine
C[C@H](Oc1ccc(c(Cl)c1)[S](=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3(CC3)C(F)(F)F)C(=O)NC4(CC4)C=N)C(F)(F)F	OFH	(4r)-4-[(2-chloro-4-{[(2s)-1,1,1-trifluoropropan-2-yl]oxy}phenyl)sulfonyl]-n-{1-[(e)-iminomethyl]cyclopropyl}-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-l-prolinamide
CCCC(=O)Nc1n[nH]c2cc(ccc12)c3ccc(O)cc3	OFI	n-[6-(4-hydroxyphenyl)-1h-indazol-3-yl]butanamide
NC(=O)c1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4N=C(N)NC(=O)c34)cc2)c1	OFJ	2-({4-[(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-carbamoylbenzoic acid
CC(=O)c1cc(c2ccccc2)c3ncccn13	OFK	1-(8-phenylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone
OC(=O)c1ccccc1Nc2ccccc2C(F)(F)F	OFL	o-trifluoromethylphenyl anthranilic acid
C[C@H]1O[C@@](O)(N=C1C2=N\C(=C/c3ccc(O)cc3)C(=O)N2CC(O)=O)[C@@H](N)Cc4ccccc4	OFM	[(4z)-2-{(2r,5r)-2-[(1s)-1-amino-2-phenylethyl]-2-hydroxy-5-methyl-2,5-dihydro-1,3-oxazol-4-yl}-4-(4-hydroxybenzylidene )-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	OFN	~{s}-[2-[3-[[(2~{r})-4-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylideneicosanethioate
O[Fe]O[Fe]	OFO	hydroxy diiron-oxo moiety
NC1(CO)C2CC3CC(C2)CC1C3	OFQ	(2-azanyl-2-adamantyl)methanol
CCN1C(=O)NC(=O)C2=C1NC(=C([C@H]2c3ccc(C)cc3)C(=O)OCC=C)C	OFR	prop-2-en-1-yl (5s)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate
CCN(CC)[S](=O)(=O)c1ccc2NC(=O)C(=C/3Nc4ccccc4C/3=N/O)/c2c1	OFT	(3z)-n,n-diethyl-3-[(3e)-3-(hydroxyimino)-1,3-dihydro-2h-indol-2-ylidene]-2-oxo-2,3-dihydro-1h-indole-5-sulfonamide
C[C@H](Oc1ccnc(n1)c2noc(n2)[C@@]3(C)CCCc4sc(N)c(C#N)c34)[C@@H]5CCC[NH+]5C	OFU	(4s)-2-azanyl-4-methyl-4-[3-[4-[(1s)-1-[(2s)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5h-1-benzothiophene-3-carbonitrile
C[C@@]1(CN(CCO1)[S](=O)(=O)c2ccc(nc2)N3C(=O)CCC3=O)C(=O)NCC4(N)C5CC6CC(C5)CC4C6	OFW	(2~{r})-~{n}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonyl-2-methyl-morpholine-2-carboxamide
CN(C)c1ccc(cc1)N(Cc2[nH]ncc2)C(=O)Cn3nnc4ccccc34	OFX	2-(1h-benzotriazol-1-yl)-n-[4-(dimethylamino)phenyl]-n-[(1h-pyrazol-5-yl)methyl]acetamide
CCNC(=N)NCC1C2CC3CC(C2)CC1C3	OFZ	1-(2-adamantylmethyl)-3-ethyl-guanidine
CNC(=O)c1ccc(Nc2ncc3cc(n(C4CCCC4)c3n2)C(=O)N(C)C)cc1	OG0	7-cyclopentyl-n,n-dimethyl-2-[4-(methylcarbamoyl)anilino]-7h-pyrrolo[2,3-d]pyrimidine-6-carboxamide
NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4C(O)=O)C#N)c2C(=O)N1	OG1	2-({4-[(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanobenzoic acid
CCNC(=N)NC12CC3CC(CC(C3)C1)C2	OG2	1-(1-adamantyl)-3-ethyl-guanidine
C[C@@H](N)c1ccc(Cl)cc1	OG3	(1~{r})-1-(4-chlorophenyl)ethanamine
NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4ccccc4CCC(O)=O)c2C(=O)N1	OG4	3-[2-({4-[(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]propanoic acid
NC1(CNC(=O)C[C@@H](N[S](=O)(=O)c2ccc(nc2)N3C(=O)CCC3=O)c4ccccc4)C5CC6CC(C5)CC1C6	OG5	(3~{r})-~{n}-[(2-azanyl-2-adamantyl)methyl]-3-[[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonylamino]-3-phenyl-propanamide
OC(O)C1=CC(=O)NC(=O)N1	OG6	6-[bis(oxidanyl)methyl]-5~{h}-pyrimidine-2,4-dione
NC1=NC(=O)c2c(Cc3ccc(cc3)C(=O)Nc4ccccc4C(O)=O)c[nH]c2N1	OG7	2-({4-[(2-amino-4-oxo-4,7-dihydro-1h-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzoic acid
NC(=N)NCC12CC3CC(CC(C3)C1)C2	OG8	1-(1-adamantylmethyl)guanidine
OC(=O)Cc1ccc2ccc3cccc4ccc1c2c34	OG9	(pyren-1-yl)acetic acid
OC(=O)CNC(=O)C(O)=O	OGA	n-oxalylglycine
COC(=O)c1cccc2cnccc12	OGB	methyl isoquinoline-5-carboxylate
Cn1cncc1[C@@H](O)[C@@H](N)C(O)=O	OGC	gamma-n-methyl-beta-oh-histidine
OCCNC(=O)Nc1ccc(Br)cn1	OGE	1-(5-bromanylpyridin-2-yl)-3-(2-hydroxyethyl)urea
CNC(=O)Nc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34	OGF	2-(1h-benzotriazol-1-yl)-n-[4-(methylcarbamamido)phenyl]-n-[(thiophen-3-yl)methyl]acetamide
NC(=O)COCCOCC(N)=O	OGG	2-(2-carbamoylmethoxy-ethoxy)-acetamide
CNc1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[C@H]6C(N)[C@H]6C5)c23	OGH	4-[(1~{s},5~{r})-6-azanyl-3-azabicyclo[3.1.0]hexan-3-yl]-6-fluoranyl-~{n}-methyl-2-(2-methylpyrimidin-5-yl)oxy-9~{h}-pyrimido[4,5-b]indol-8-amine
CC1=C([C@@H](Oc2ccc(O)cc12)c3ccc(OCCN4CC(CF)C4)cc3)c5cccc(O)c5	OGJ	(2s)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2h-1-benzopyran-6-ol
CC[C@@H]1C[C@H]2[C@H](CCC2=O)[C@H](C1)C(=O)N[C@]3(C[C@@H]3CC)C(O)=O	OGK	(1s,2s)-2-ethyl-1-({[(3as,4s,6r,7as)-6-ethyl-1-oxooctahydro-1h-inden-4-yl]carbonyl}amino)cyclopropanecarboxylic acid
COC(=O)NCCCCc1[nH]c(CO)cn1	OGM	methyl {4-[5-(hydroxymethyl)-1h-imidazol-2-yl]butyl}carbamate
CC(=O)N[C@@H]\1[C@@H](O)[C@@H](O)[C@@H](CO)OC\1=N\OC(=O)Nc2ccccc2	OGN	[(z)-[(3r,4r,5r,6r)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-ylidene]amino] n-phenylcarbamate
COc1ccccc1OC2CN(C2)C(=O)C3=CC(=O)Nc4ccccc34	OGO	4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]quinolin-2(1h)-one
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCc5ccc(C)cc5)=[N+](C)C)c1	OGQ	[9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
CNC(=O)c1ccc(Nc2ncc3cc(n(C4CCCC4)c3n2)C(=O)N(C)C)nc1	OGR	7-cyclopentyl-n,n-dimethyl-2-{[5-(methylcarbamoyl)pyridin-2-yl]amino}-7h-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CCCCCCCCc1ccc(O[C@H]2O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)cc1	OGS	4-octylphenyl 6-o-sulfo-alpha-d-glucopyranoside
CCOC1OC(CO)C(O)C(O)C1O	OGT	2-ethoxy-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol
C[C@H](O)[C@@H](O)C(O)=O	OGU	2,3-dioh-butyric acid
Clc1cccc(CC(=O)Nc2nnc3ccccn23)c1	OGV	2-(3-chlorophenyl)-n-[(4s)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetamide
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)NCCS)O3)C(=O)N1	OGX	2'-deoxy-5'-o-{(s)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}-8-oxoguanosine
OCc1c[nH]c(CCCc2ccccc2)n1	OGY	[2-(3-phenylpropyl)-1h-imidazol-4-yl]methanol
NCc1cccc(c1)C(F)(F)F	OGZ	[3-(trifluoromethyl)phenyl]methanamine
[OH-]	OH	hydroxide ion
CCCCCCC(=O)N(O)CCC(O)=O	OH0	n-heptanoyl-n-hydroxy-beta-alanine
OCc1c[nH]c(CCCCNC(=O)c2ccccc2)n1	OH1	n-{4-[4-(hydroxymethyl)-1h-imidazol-2-yl]butyl}benzamide
CO[C@@H](CCc1[nH]cc(CO)n1)c2ccccc2	OH4	{2-[(3s)-3-methoxy-3-phenylpropyl]-1h-imidazol-4-yl}methanol
C[C@@H](C[C@@H](N)Cc1ccccc1)C(O)=O	OH5	(2~{s},4~{r})-4-azanyl-2-methyl-5-phenyl-pentanoic acid
CCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	OH6	~{s}-[2-[3-[[(2~{r})-4-[[[(2~{r},3~{r},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (~{z})-hexadec-9-enethioate
CC(=O)NCCCCc1[nH]cc(CO)n1	OH7	n-{4-[4-(hydroxymethyl)-1h-imidazol-2-yl]butyl}acetamide
COCCN1CCC(CC1)CNC(=O)c2n[nH]c3ccc(cc23)c4cncc(OC(C)C)c4	OH8	~{n}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-(5-propan-2-yloxypyridin-3-yl)-1~{h}-indazole-3-carboxamide
CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	OH9	beta-methyl-adenosine diphosphate
CCCCCCC(=O)CCCCCCCCC(O)=O	OHA	10-oxohexadecanoic acid
NC(=O)c1ccccc1O	OHB	salicylamide
CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1	OHC	2-[3-(acetamidomethyl)-5-chlorophenyl]-n-(4-methylpyridin-3-yl)acetamide
C[C@H](N)C1=N\C(=C/c2ccc(O)c(Cl)c2)C(=O)N1CC(O)=O	OHD	{(4z)-2-[(1s)-1-aminoethyl]-4-[(3-chloro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
CCO	OHE	hydroxyethyl group
OCCc1ncccc1C(=O)N2CCOC[C@H]2COc3cccc(O)c3C=O	OHF	2-hydroxy-6-({(3s)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl}methoxy)benzaldehyde
Cc1[nH]cc(CO)n1	OHG	(2-methyl-1h-imidazol-4-yl)methanol
CN(C1CCN(CC1)C(=O)c2ccc3ccccc3c2)C(=O)c4cc5ccccc5cc4C(=O)[C@@H](c6cccc7ccccc67)[P](O)(O)=O	OHH	2-[3-({methyl[1-(2-naphthoyl)piperidin-4-yl]amino}carbonyl)-2-naphthyl]-1-(1-naphthyl)-2-oxoethylphosphonic acid
N[C@@H](CC1=NC(=O)N=C1)C(O)=O	OHI	3-(2-oxo-2h-imidazol-4-yl)-l-alanine
CCCCc1[nH]cc(CO)n1	OHJ	(2-butyl-1h-imidazol-4-yl)methanol
CC(C)Oc1cncc(c1)c2ccc3cnc(n3c2)C(=O)NCC4CCOCC4	OHK	~{n}-(oxan-4-ylmethyl)-6-(5-propan-2-yloxypyridin-3-yl)imidazo[1,5-a]pyridine-3-carboxamide
COc1ccc(cc1)[S](=O)(=O)N(CC(=O)NO)Cc2ccncc2	OHL	n-hydroxy-n~2~-[(4-methoxyphenyl)sulfonyl]-n~2~-(pyridin-4-ylmethyl)glycinamide
CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O	OHM	3-oxo-n-[(3s)-2-oxopyrrolidin-3-yl]dodecanamide
CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O	OHN	n-3-oxo-dodecanoyl-l-homoserine lactone
OC(=O)NC1CCCCC1	OHO	cyclohexane aminocarboxylic acid
OC(=O)Cc1ccccc1O	OHP	(2-hydroxyphenyl)acetic acid
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)O3	OHR	2'-deoxyadenosine 5'-diphosphoribose
N[C@H](CC(=O)OSC(O)=O)C(O)=O	OHS	o-(carboxysulfanyl)-4-oxo-l-homoserine
CC\C(c1ccccc1)=C(/c2ccc(O)cc2)c3ccc(OCCN(C)C)cc3	OHT	4-hydroxytamoxifen
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(O)C(=O)NC2=O	OHU	2'-deoxy-5-hydroxyuridine 5'-(dihydrogen phosphate)
OCc1[nH]c(CCCCNC(=O)OCc2ccccc2)nc1	OHV	benzyl {4-[5-(hydroxymethyl)-1h-imidazol-2-yl]butyl}carbamate
CCCc1c([nH]c2cc(OC(F)(F)F)ccc12)[C@H]3CCCCN3CCN4CCOCC4	OHW	4-[2-[(2~{r})-2-[3-propyl-6-(trifluoromethyloxy)-1~{h}-indol-2-yl]piperidin-1-yl]ethyl]morpholine
N[Os](N)(N)(N)(N)N	OHX	osmium (iii) hexammine
CCC(=O)N1CCN(CC1)C2=NC(=O)N(c3ccccc3C(C)C)c4cc(c(Cl)cc24)c5c(O)cccc5F	OHY	6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1h)-one
OCCc1ccccc1NC(=O)Nc2cc(Cl)cc(OC(F)(F)F)c2	OHZ	1-(3-chloro-5-trifluoromethoxy-phenyl)-3-[2-(2-hydroxy-ethyl)-phenyl]-urea
CCC[C@@H](C(=O)NCCc1ccc(O)cc1)[N+]2=C([O-])[C@@H]3Cc4ccccc4CN3C(=O)[C@@H]2Cc5ccc(O)cc5	OI1	3-(4-hydroxybenzyl)-2-[1-({[2-(4-hydroxyphenyl)ethyl]amino}carbonyl)butyl]-4-oxo-3,6,11,11a-tetrahydro-4h-pyrazino[1,2-b]isoquinolin-2-ium-1-olate
CC[C@H](C)C1=C(CCC(C)C)C(/CCC1)=C/C(C)=C\C=C\C(C)=C\C(O)=O	OI2	(2e,4e,6z,8e)-8-{3-[(2s)-butan-2-yl]-2-(3-methylbutyl)cyclohex-2-en-1-ylidene}-3,7-dimethylocta-2,4,6-trienoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3F	OI3	2'-deoxyadenosine 5'-fluoro-diphosphoribose
Cc1ccncc1NC(=O)[C@@H]2CCOc3ccc(Cl)cc23	OI4	(4r)-6-chloro-n-(4-methylpyridin-3-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
CCCC1=C(CCC(C)C)/C(CCC1)=C/C(C)=C\C=C\C(C)=C\C(O)=O	OI5	(2e,4e,6z,8e)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid
Nc1ncnc2n([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c(Br)nc12	OI6	8-bromoadenosine 5'-diphosphoribose
O[C@H](CO[P](O)(O)=O)[C@H]1O[C@](O)(CO[P](O)(O)=O)[C@@H](O)[C@@H]1O	OI7	1,7-di-o-phosphono-beta-d-altro-hept-2-ulofuranose
NCCC[C@H](N)CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1NC2=N[C@H]3[C@H](N2)[C@H](O)CNC3=O	OI9	streptothricin f
OC(=O)C[C@@H]1C(=O)Nc2ccccc12	OIA	[(3s)-2-oxo-2,3-dihydro-1h-indol-3-yl]acetic acid
CO[C@@H](CN)[C@H](O)[C@H](O)C(O)=O	OIB	hydroxylated gamma-amino valeroyl moiety
OC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1	OIC	octahydroindole-2-carboxylic acid
OC(=O)CCCCCCCCCn1ccnc1	OID	10-(1h-imidazol-1-yl)decanoic acid
Clc1ccnc(CC(=O)Nc2cncc3ccccc23)c1	OIE	2-(4-chloropyridin-2-yl)-n-(isoquinolin-4-yl)acetamide
O[S](=O)(=O)CC(=O)Nc1sc2ccccc2n1	OIF	2-[(1,3-benzothiazol-2-yl)amino]-2-oxoethane-1-sulfonic acid
CCO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	OIG	beta-ethyl-adenosine diphosphate
CC(C)CN(C1CCCCC1)c2ccc(cc2NC(=O)Nc3ccc(Cl)cc3F)n4cccc4C(O)=O	OIH	1-[3-[(4-chloranyl-2-fluoranyl-phenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid
OC1CCN(CC1)c2nccc3n2nc(c4ccc(F)cc4)c3c5ccc6NC(=O)Cc6c5	OIJ	5-[2-(4-fluorophenyl)-7-(4-oxidanylpiperidin-1-yl)pyrazolo[1,5-c]pyrimidin-3-yl]-1,3-dihydroindol-2-one
O=C(N1CCN(CC1)c2ccccc2)c3cncc4ccccc34	OIK	(isoquinolin-4-yl)(4-phenylpiperazin-1-yl)methanone
CC[C@H](C)[C@H](O)C(O)=O	OIL	(2s,3s)-2-hydroxy-3-methylpentanoic acid
CC[C@H](C)[C@H](N)[C@@]1(O)O[C@H](C)C(=N1)C2=N\C(=C/c3ccc(O)cc3)C(=O)N2CC(O)=O	OIM	[(4z)-2-{(2r,5r)-2-[(1s,2s)-1-amino-2-methylbutyl]-2-hydroxy-5-methyl-2,5-dihydro-1,3-oxazol-4-yl}-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3	OIN	(1r,5s)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2r)-3-hydroxy-2-phenylpropanoate
OC(=O)CCCCCCCn1ccnc1	OIO	8-(1h-imidazol-1-yl)octanoic acid
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23	OIP	2'-deoxy-inosinic acid
CNC(=NC)N1C[C@]2(CO[P](O)(O)=O)O[C@H]([C@H]1[C@@H]2O)N3C=C(C)C(=O)NC3=O	OIQ	[(1r,3r,4r,7s)-5-[(e)-n,n'-dimethylcarbamimidoyl]-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-oxidanyl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](S)Cc2ccccc2)C(O)=O	OIR	n-(3-phenyl-2-sulfanylpropanoyl)phenylalanylalanine
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N2CCN(Cc3csc(C)n3)C2=O)[S](=O)(=O)c4ccc(cc4)/C=N/O	OIS	(s)-n-((2s,3r)-3-hydroxy-4-(4-((e)-(hydroxyimino)methyl)-n-isobutylphenylsulfonamido)-1-phenylbutan-2-yl)-3-methyl-2-(3-((2-methylthiazol-4-yl)methyl)-2-oxoimidazolidin-1-yl)butanamide
NCCCCCCNC(=O)c1ccc2nc(oc2c1)c3cc(Cl)cc(Cl)c3	OIT	~{n}-(6-azanylhexyl)-2-[3,5-bis(chloranyl)phenyl]-1,3-benzoxazole-6-carboxamide
O[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O	OIW	(2~{s},3~{s},4~{r})-cyclohex-5-ene-1,2,3,4-tetrol
COc1ccccc1OCCNC(=O)c2cncc3ccccc23	OIX	n-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1NC2=N[C@H]3[C@H](N2)[C@H](O)CNC3=O	OIY	streptothricin d
O[C@H]1C=C[C@H](Cl)[C@@H](O)[C@@H]1O	OIZ	(1~{s},2~{r},3~{s},6~{s})-6-chloranylcyclohex-4-ene-1,2,3-triol
CCCCN1CCCC[C@H]1C(=O)Nc2c(C)cccc2C	OJ0	levobupivacaine
CCC(=O)N1CCN(CC1)c2nnc(c3ccccc3)c4cc(c(Cl)cc24)c5c(O)cccc5F	OJ1	1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one
OCCc1ccccc1NC(=O)Nc2cccc(OC(F)(F)F)c2	OJ2	1-[2-(2-hydroxy-ethyl)-phenyl]-3-(3-trifluoromethoxy-phenyl)-urea
C[C@](O)(CCCc1ccccc1)c2cc(ccc2O)C(=O)N3Cc4ccc(F)cc4C3	OJ3	(5-fluoro-1,3-dihydro-2h-isoindol-2-yl){4-hydroxy-3-[(2s)-2-hydroxy-5-phenylpentan-2-yl]phenyl}methanone
N[S](=O)(=O)c1ccc(OC[C@H](O)C[Te]C[C@H](O)COc2ccc(cc2)[S](N)(=O)=O)cc1	OJ4	4-[(2s)-2-hydroxy-3-{[(2r)-2-hydroxy-3-(4-sulfamoylphenoxy)propyl]tellanyl}propoxy]benzene-1-sulfonamide
Clc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23	OJ5	4-[5-(3-chlorophenyl)-7~{h}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
O[C@@H]1CC[C@H](O)[C@H](O)[C@H]1O	OJ6	(1~{s},2~{s},3~{s},4~{r})-cyclohexane-1,2,3,4-tetrol
Cc1[nH]c2ccccc2c1c3ncc(cc3Cl)C(F)(F)F	OJ7	3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-methyl-1h-indole
O[C@@H]([C@H]1CCc2cc(Oc3ccccc3)ccc2C1)c4oc(cn4)c5ccccn5	OJ8	(s)-[(2s)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl](5-pyridin-2-yl-1,3-oxazol-2-yl)methanol
Clc1cc(CC(=O)Nc2cncc3ccccc23)c4occc4c1	OJ9	2-(5-chloro-1-benzofuran-7-yl)-n-(isoquinolin-4-yl)acetamide
CC(C)N1CCN(CCNC2CCN(CC2)c3cccc(c3)c4[nH]c5ccc(F)cc5c4)CC1	OJA	1-(3-(5-fluoro-1h-indol-2-yl)phenyl)piperidin-4-yl)(2-(4-isopropyl-piperazin1-yl)ethyl)-carbamate
CCC(=O)NCCCNC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	OJB	5-[(2~{r},3~{r},4~{r},5~{r},6~{r})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-~{n}-[3-(propanoylamino)propyl]pentanamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@@H](O[C@H]4[C@H]3O)[C@H](O)[C@@H]5O	OJC	(2r,3r,3as,5s,6r,7s,8r,11r,13s,15ar)-2-(6-amino-9h-purin-9-yl)-3,6,7,11,13-pentahydroxyoctahydro-2h,5h,11h,13h-5,8-epoxy-11lambda~5~,13lambda~5~-furo[2,3-g][1,3,5,9,2,4]tetraoxadiphosphacyclotetradecine-11,13-dione
O=C1C[C@@H](CCc2ccccc2)CN1	OJD	(4r)-4-(2-phenylethyl)pyrrolidin-2-one
CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CCCCNC(=O)c1ccccc1N)C(N)=O	OJF	[(2~{r})-3-[(2~{r})-3-[[(2~{r})-1-[[(2~{r})-1-[[(2~{r})-6-[(2-aminophenyl)carbonylamino]-1-azanyl-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-(hexadecanoylamino)-3-oxidanylidene-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate
OCc1[nH]c(CCCCNC(=O)Cc2ccccc2)nc1	OJG	n-{4-[5-(hydroxymethyl)-1h-imidazol-2-yl]butyl}-2-phenylacetamide
C[C@H]1CCN(C1)[S](=O)(=O)c2cc(NC(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)ccc2Br	OJH	~{n}-[4-bromanyl-3-[(3~{s})-3-methylpyrrolidin-1-yl]sulfonyl-phenyl]-2-[(4~{r})-4-cyclopropyl-4-methyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide
Nc1ncc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	OJI	(2r,3r,4s,5r)-2-(2-azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
COC(=O)N(CCCCc1[nH]cc(CO)n1)Cc2ccccc2	OJJ	methyl benzyl{4-[4-(hydroxymethyl)-1h-imidazol-2-yl]butyl}carbamate
NCc1cc(O)c(Cl)cc1O	OJK	2-(aminomethyl)-5-chloranyl-benzene-1,4-diol
CCN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F	OJL	3-[(6,7-dimethoxyquinazolin-4-yl)oxy]-n-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methylbenzamide
CCOC(=O)CCc1[nH]cc(CO)n1	OJM	ethyl 3-[4-(hydroxymethyl)-1h-imidazol-2-yl]propanoate
COc1ccc(CN2CCc3n(CCN)nc(C(=O)NCc4ccc(SC)cc4)c3C2)c5ccccc15	OJN	1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{n}-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4~{h}-pyrazolo[4,3-c]pyridine-3-carboxamide
CC(=O)N1CCN(CC1)Cc2cc(O)cc(Cl)c2	OJO	1-{4-[(3-chloro-5-hydroxyphenyl)methyl]piperazin-1-yl}ethan-1-one
OCc1c[nH]c(CCCCNC(=O)C=C)n1	OJP	n-{4-[4-(hydroxymethyl)-1h-imidazol-2-yl]butyl}prop-2-enamide
Cc1ncc(CO[P](O)(O)=O)c(C[NH2+]c2conc2O)c1O	OJQ	[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl-(3-oxidanyl-1,2-oxazol-4-yl)azanium
N[S](=O)(=O)c1c(CC2CCNCC2)ccc(c3ccc(cc3)C4CCNCC4)c1c5[nH]nnn5	OJR	(2p)-4'-(piperidin-4-yl)-4-[(piperidin-4-yl)methyl]-2-(1h-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide
COc1ccccc1C[C@@H](Oc2ncnc3sc(c4cccc(Cl)c4)c(c5ccc(OCCN6CCN(C)CC6)c(Cl)c5C)c23)C(O)=O	OJT	(2~{r})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid
C[N+](C)(CCCNC(=O)CCl)CCO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O)N2C=CC(=NC2=O)N	OJU	2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxyethyl-[3-(2-chloranylethanoylamino)propyl]-dimethyl-azanium
CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc4ncnc(O[C@H](Cc5ccccc5OCc6ccnn6C)C(O)=O)c34)c7oc(F)cc7)CC1	OJW	(2~{r})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methylpyrazol-3-yl)methoxy]phenyl]propanoic acid
Cc1cnc(c[n+]1O)C(O)=O	OJX	5-methyl-4-oxidanyl-pyrazin-4-ium-2-carboxylic acid
N[C@@H](CCCc1[nH]c(CO)cn1)C(O)=O	OJY	5-[5-(hydroxymethyl)-1h-imidazol-2-yl]-l-norvaline
N[S](=O)(=O)c1c(ccc(c2ccc(cc2)C3CCNCC3)c1c4[nH]nnn4)C(F)(F)F	OK0	(2m)-4'-(piperidin-4-yl)-2-(1h-tetrazol-5-yl)-4-(trifluoromethyl)[1,1'-biphenyl]-3-sulfonamide
OC(=O)CCN1C(=O)Oc2cc(OCC3CCC3)c(Cl)cc12	OK1	3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc4ncnc(O[C@H](Cc5ccccc5OCc6cnccn6)C(O)=O)c34)c7ccc(F)cc7)CC1	OK2	(2~{r})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid
NCc1ccc(cc1)C(=O)N[C@H]2Cc3cccc(C(O)=O)c3O[B-]2(O)O	OK3	(4~{r})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
CC(C)[C@H](NC(=O)[C@H](CCCc1[nH]c(CO)cn1)NC(=O)[C@H](C)NC(C)=O)C(N)=O	OK4	n-acetyl-l-alanyl-5-[5-(hydroxymethyl)-1h-imidazol-2-yl]-l-norvalyl-l-valinamide
COc1ccccc1c2nccc(COc3ccccc3C[C@@H](Oc4ncnc5sc(c6ccc(F)cc6)c(c7ccc(OCCN8CCN(C)CC8)c(Cl)c7C)c45)C(O)=O)n2	OK5	(2~{r})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@H]4O)n6cc(c7ccccc7)c8c(N)ncnc68	OK6	2-azanyl-9-[(1~{r},6~{r},8~{r},9~{r},10~{s},15~{r},17~{r},18~{r})-8-(4-azanyl-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{h}-purin-6-one
CC(=O)Nc1sccc1	OK7	n-(thiophen-2-yl)acetamide
Nc1n(cnc1C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	OK8	(2~{s})-2-[[5-azanyl-1-[(2~{r},3~{r},4~{s},5~{r})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]car bonylamino]butanedioic acid
O=CC(/NC(=O)c1sccc1)=C/c2sc(cc2)N3CCOCC3	OK9	n-{(1z)-1-[5-(morpholin-4-yl)thiophen-2-yl]-3-oxoprop-1-en-2-yl}thiophene-2-carboxamide
C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@H](O)[C@H]3O[C@@H]4CC[C@@]5(CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O[C@@H](CC[C@H]7O)C[C@@](C)(O)C(O)=O)O6)C)O[C@H]4[C@H](O)C3=C	OKA	okadaic acid
N[S](=O)(=O)c1cccc(c2ccc(cc2)C3CCNCC3)c1c4[nH]nnn4	OKC	(2m)-4'-(piperidin-4-yl)-2-(1h-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide
COCCOCCOCCOCCOCc1cn(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)nn1	OKD	n-({(1s)-1-carboxy-5-[4-(2,5,8,11,14-pentaoxapentadec-1-yl)-1h-1,2,3-triazol-1-yl]pentyl}carbamoyl)-l-glutamic acid
COc1cccc(CO)c1O	OKE	2-(hydroxymethyl)-6-methoxy-phenol
Cc1ccc2n(CCC(O)=O)c(c3ccccc3)c(c4ccccc4)c2c1	OKF	3-(5-methyl-2,3-diphenyl-1h-indol-1-yl)propanoic acid
OC(=O)CCC(=O)O[O-]	OKG	4-peroxy-4-oxobutanoic acid
OC(=O)c1ccc2nc(n([C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c2c1)c5ccc(Cl)cc5	OKH	2-(4-chlorophenyl)-1-[(1s)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-1h-benzimidazole-6-carboxylic acid
Clc1ccc(cc1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5	OKI	(2s)-2-[2-(4-chlorophenyl)-1h-benzimidazol-1-yl]-n,2-dicyclohexylethanamide
N[C@@H](Cc1ccc(O)cc1)[C@H](O)C=O	OKJ	(2s,3s)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butanal
CCCCCN1C(=O)NC(=O)c2[nH]c(Cl)nc12	OKL	8-chloranyl-3-pentyl-7h-purine-2,6-dione
CCNc1nc(O)nc(NC(C)C)n1	OKM	4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(S)=O)O2)C(=O)N=C1N	OKN	5'-methyl-2'-deoxycytidine-5'-phosphorothioate
COc1ncc(cc1N[S](C)(=O)=O)c2cc3[nH]ncc3c(c2)c4oc(CN5C[C@@H](C)O[C@@H](C)C5)cn4	OKO	n-[5-[4-(5-{[(2r,6s)-2,6-dimethyl-4-morpholinyl]methyl}-1,3-oxazol-2-yl)-1h-indazol-6-yl]-2-(methyloxy)-3-pyridinyl]methanesulfonamide
NCCCNCCCCCB(O)O	OKP	{5-[(3-aminopropyl)amino]pentyl}boronic acid
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(S)=O)O[C@H]1N2C=CC(=NC2=O)N	OKQ	2'-o-methylcytidine-5'-phosphorothioate
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[C@@H]4[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]4n5cnc6C(=O)NC(=Nc56)N)[C@@H](O)[C@H]3O	OKR	[[(2~{r},3~{r},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
NCCCCCCCC(=O)NO	OKS	8-amino-n-hydroxyoctanamide
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(S)=O)O[C@H]1N2C=CC(=O)NC2=O	OKT	2'-o-methyluridine-5'-phosphorothioate
CN1CCOCCOC/C=C/c2cnc3NC(=O)[C@@]4(Cc5ccc(cc5C4)C(=O)N[C@H](Cc6cc(C)c7n[nH]cc7c6)C1=O)c3c2	OKU	(1~{r},10~{r},20~{e})-12-methyl-10-[(7-methyl-2~{h}-indazol-5-yl)methyl]-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3,5,7(30),20,22,24,28-heptaene-8,11,27-trione
CC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F	OKV	1-[5-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)-2,3-dihydro-1h-indol-1-yl]ethan-1-one
Clc1cccc(CC(=O)Nc2cncc3CCCc23)c1	OKW	2-(3-chlorophenyl)-n-(6,7-dihydro-5h-cyclopenta[c]pyridin-4-yl)acetamide
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56	OKX	[(2~{r},3~{r},4~{r},5~{r})-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid
CC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC3)c4cc(Cl)cc(c4)C(F)(F)F	OKY	1-[5-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)-2,3-dihydro-1h-indol-1-yl]ethan-1-one
CCCN[S](=O)(=O)c1ccc(cc1)N2C(=O)C=CC2=O	OKZ	4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{n}-propyl-benzenesulfonamide
CN1CCOCCOC/C=C/c2cnc3NC(=O)[C@]4(Cc5ccc(cc5C4)C(=O)N[C@H](Cc6cc(C)c7n(C)ncc7c6)C1=O)c3c2	OL0	(1~{s},10~{r},20~{e})-10-[(1,7-dimethylindazol-5-yl)methyl]-12-methyl-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione
OC(O)(CCCCCCc1ccccc1)c2oc(cn2)c3ccccn3	OL1	7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol
CCOc1cc(ccc1C(O)=O)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3	OL2	4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-ethoxybenzoic acid
O.O.O.CC1O[Co]2O[Co](O1)O[Co]3OC(CCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)O[Co](O2)O3.c6ccncc6.c7ccncc7.c8ccncc8.c9ccncc9	OL3	n-biotin-c-co4(mu3-o)4(oac)(py)4(h2o)3-beta-alanine
O.O.O.O.O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCC3O[Co]4O[Co]O[Co]O[Co](O3)O4.c5ccncc5.c6ccncc6.c7ccncc7	OL4	n-biotin-c-co4(mu3-o)4(py)3(h2o)4-beta-alanine
O.O.O.CC1O[Co]2O[Co](O1)O[Co]3OC(CCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)O[Co](O2)O3.c6ccncc6.c7ccncc7.c8ccncc8	OL5	n-biotin-c-co4(mu3-o)4(oac)(py)3(h2o)3-beta-alanine
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)COc2cccc3ccccc23)C(O)=O	OL6	(2r,4s)-5,5-dimethyl-2-[(1r)-1-(2-naphthalen-1-yloxyethanoylamino)-2-oxidanyl-2-oxidanylidene-ethyl]-1,3-thiazolidine-4-carboxylic acid
COC(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCCC\C=C/[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)Oc5nc6cc(OC)ccc6nc5C)C(=O)N[S](=O)(=O)C7(C)CC7	OL7	methyl [(1s)-1-cyclohexyl-2-{[(2r,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]amino}-2-oxoethyl]carbamate
O=C(Nc1cccc(c1)N2C(=O)C=CC2=O)c3occc3	OL8	~{n}-[3-[2,5-bis(oxidanylidene)pyrrol-1-yl]phenyl]furan-2-carboxamide
OC(=O)CC[C@@H]1CC[C@](CC1)(c2cc(F)ccc2F)[S](=O)(=O)c3ccc(Cl)cc3	OL9	mk-0752
CCCCCCCC\C=C/CCCCCCCC(O)=O	OLA	oleic acid
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO	OLB	(2s)-2,3-dihydroxypropyl (9z)-octadec-9-enoate
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](O)CO	OLC	(2r)-2,3-dihydroxypropyl (9z)-octadec-9-enoate
N[C@@H](Cc1cncn1CC(=O)c2ccc(Br)cc2)C(O)=O	OLD	3-[2-(4-bromophenyl)-2-oxoethyl]-l-histidine
CC(C)C[C@H](O)C(O)=O	OLE	2-hydroxy-4-methyl-pentanoic acid
Cc1cc(ccc1NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)C(O)=O	OLF	4-({(2s)-2-[2-(4-chlorophenyl)-5,6-difluoro-1h-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-methylbenzoic acid
CCCCCCCC\C=C/CCCCCCCC(O)=O	OLI	oleic acid
COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7C[C@H]8C[C@H]8C7)nc2c1	OLJ	(1r,3r,5s)-bicyclo[3.1.0]hexan-3-yl [(2r,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(O)=O)C(C)(C)O	OLM	olmesartan
CC(=O)N[C@@H](CCCNC(N)=O)C(O)=O	OLN	(s)-2-acetamido-5-ureidopentanoic acid
Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12	OLO	olomoucine
CC(C)n1cnc2c1NC(=NC2=Nc3cccc(Cl)c3)NCCO	OLP	2-(2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine
COc1ccc(F)c(C(N)=O)c1F	OLQ	2,6-difluoro-3-methoxybenzamide
C[C@@H](c1ccc2NC(=O)Sc2c1)c3ccn(n3)c4ccc(OCCO)cn4	OLR	6-[(1~{s})-1-[1-[5-(2-hydroxyethyloxy)pyridin-2-yl]pyrazol-3-yl]ethyl]-3~{h}-1,3-benzothiazol-2-one
O.O.O.O.O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCC3O[Co]4O[Co]O[Co]O[Co](O3)O4.c5ccncc5.c6ccncc6.c7ccncc7.c8ccncc8	OLS	n-biotin-c-co4(mu3-o)4(py)4(h2o)4-beta-alanine
CO[C@H](C)[C@H](N)C(O)=O	OLT	o-methyl-l-threonine
Oc1ccc2nc(sc2c1)C3=NC(=O)CS3	OLU	2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4(5h)-one
COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7CCCCC7)nc2c1	OLV	cyclohexyl [(2r,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5, 16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
N#Cc1cccc(CNCCc2ccnc(n2)n3ccnc3)c1	OLW	3-[({2-[2-(1h-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile
CCc1ccc2N(CC(O)=O)C(=O)[C@H](O)c2c1	OLX	[(3r)-5-ethyl-3-hydroxy-2-oxo-2,3-dihydro-1h-indol-1-yl]acetic acid
COC(=O)NC1(CCCC1)C(=O)N[C@H]2CCCCC\C=C/[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)Oc5nc6CC(=CCc6nc5C)OC)C(=O)N[S](=O)(=O)C7(C)CC7	OLY	methyl (1-{[(2r,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methyl-5,8-dihydroquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamoyl}cyclopentyl)carbamate
NCCOC[C@H](N)C(O)=O	OLZ	o-(2-aminoethyl)-l-serine
OCC1=C(Br)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	OM0	(1r,2s,3r,4r)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
COc1ccc(CNC(=O)c2ccccc2C[NH2+]Cc3ccc4OCOc4c3C(O)=O)cc1	OM1	(4-carboxy-1,3-benzodioxol-5-yl)methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]azanium
CC[C@H](C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3OCOc3c2C(O)=O	OM2	(r)-[2-[[(2s)-butan-2-yl]carbamoyl]phenyl]methyl-[(4-carboxy-1,3-benzodioxol-5-yl)methyl]-methyl-azanium
C[NH+](Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4OCOc4c3C(O)=O	OM3	(r)-(4-carboxy-1,3-benzodioxol-5-yl)methyl-[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl]-methyl-azanium
COc1ccc(cc1Cl)c2ccc(Cl)c(Cl)c2	OM4	1,2-bis(chloranyl)-4-(3-chloranyl-4-methoxy-phenyl)benzene
Oc1ccc2C(=O)[C@H](Oc2c1)C3CCCCC3	OM6	(2s)-2-cyclohexyl-6-hydroxy-1-benzofuran-3(2h)-one
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)Oc4nc5cc(OC)ccc5nc4C)C(=O)N[S](=O)(=O)C6(C)CC6	OM7	(2r,6s,12z,13as,14ar,16as)-6-[(n-acetyl-l-isoleucyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-n-[(1-methylcyclo propyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacycl opentadecine-14a(5h)-carboxamide
NC(=O)c1c(F)ccc(OCc2cccc(Cl)c2)c1F	OM8	3-[(3-chlorophenyl)methoxy]-2,6-bis(fluoranyl)benzamide
CCC/C=C/C[C@H]1C[C@H]1CCCCCCCCCC(O)=O	OMA	10-{(1r,2r)-2-[(2e)-hex-2-en-1-yl]cyclopropyl}decanoic acid
[CH2][O]	OMB	oxymethylene bridging group
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N	OMC	o2'-methylycytidine-5'-monophosphate
OC(=O)Cc1cc(O)ccc1O	OMD	2-(3,6-dihydroxyphenyl)acetic acid
C[O]	OME	methoxy group
COc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2	OMF	1,2,3-tris(chloranyl)-5-(3-chloranyl-4-methoxy-phenyl)benzene
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N	OMG	o2'-methylguanosine-5'-monophosphate
CO[P@@](O)(=O)OC[C@H](N)C(O)=O	OMH	o-[(s)-hydroxy(methoxy)phosphoryl]-l-serine
CN1CC(=O)c2ccccc12	OMI	1-methyl-1,2-dihydro-3h-indol-3-one
Cc1cc(Oc2ccc(CC(=O)N3CCOC[C@H]3C(O)=O)cc2)ccc1C#N	OMJ	(3s)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid
Cc1ccccc1NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5	OMK	(2s)-2-[2-(4-chlorophenyl)-5,6-difluoro-1h-benzimidazol-1-yl]-2-cyclohexyl-n-(2-methylphenyl)ethanamide
OCC1=C(F)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	OML	(1r,2s,3r,4r)-5-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1	OMM	4-({(2s)-2-[2-(4-chlorophenyl)-5,6-difluoro-1h-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-fluorobenzoic acid
Cn1nc(c(Br)c1C(F)(F)F)c2cc(C(O)=O)c(Cl)cc2F	OMN	4-bromo-3-(5'-carboxy-4'-chloro-2'-fluorophenyl)-1-methyl-5-trifluoromethyl-pyrazol
O[Mo+6](O)=O	OMO	mo(vi)(=o)(oh)2 cluster
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)NC(=O)C=C2C(O)=O	OMP	orotidine-5'-monophosphate
CCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O	OMR	[(2s,3r,4r,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] tetradecanoate
COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7(C)CCC7)nc2c1	OMS	1-methylcyclobutyl [(2r,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
C[S](=O)(=O)CC[C@H](N)C(O)=O	OMT	s-dioxymethionine
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O	OMU	o2'-methyluridine 5'-monophosphate
CCC1(CCCC1)OC(=O)N[C@H]2CCCCC\C=C/[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)Oc5nc6cc(OC)ccc6nc5C)C(=O)N[S](=O)(=O)C7(C)CC7	OMV	1-ethylcyclopentyl [(2r,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
NC(=O)c1c(F)ccc(OCc2cccc(c2)C(F)(F)F)c1F	OMW	2,6-bis(fluoranyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]benzamide
N[C@@H]([C@H](O)c1ccc(O)cc1)C(O)=O	OMX	(betar)-beta-hydroxy-l-tyrosine
N[C@@H]([C@H](O)c1ccc(O)c(Cl)c1)C(O)=O	OMY	(betar)-3-chloro-beta-hydroxy-l-tyrosine
N[C@H]([C@H](O)c1ccc(O)c(Cl)c1)C(O)=O	OMZ	(betar)-3-chloro-beta-hydroxy-d-tyrosine
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@@H]5CO[C@H](O[C@H]5[C@H](O)[C@H]4N)c6ccccc6)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	ON0	(1r,2r,3s,4r,6s)-4,6-diamino-2-{[3-o-(2,6-diamino-2,6-dideoxy-beta-l-idopyranosyl)-beta-d-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-4,6-o-benzylidene-2-deoxy-alpha-d-glucopyranoside
OC(=O)c1nc(Cc2ccc(Cl)c(Cl)c2)nc(O)c1O	ON1	2-(3,4-dichlorobenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid
Cc1[nH]c(C(=O)Nc2sc3cc(NC(=O)CCN)ccc3n2)c(Cl)c1Cl	ON2	n-[6-(3-azanylpropanoylamino)-1,3-benzothiazol-2-yl]-3,4-bis(chloranyl)-5-methyl-1h-pyrrole-2-carboxamide
COc1cc(cc(OC)c1C)[C@@H](O)[C@H](COc2ccc(cc2)C3(CC3)C(O)=O)OC4Cc5ccccc5C4	ON3	1-(4-{[(2s,3r)-2-(2,3-dihydro-1h-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]oxy}phenyl)cyclopropan ecarboxylic acid
COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7(C)CC7)nc2c1	ON4	1-methylcyclopropyl [(2r,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H](Cl)[C@@H]1C\C=C/CCCC(O)=O	ON5	(z)-7-[(1r,2r,3r,5r)-5-chloranyl-3-oxidanyl-2-[(e,3s)-3-oxidanyloct-1-enyl]cyclopentyl]hept-5-enoic acid
Oc1ccc(\C=C2/Sc3ccc(cc3NC2=O)[S](=O)(=O)Cc4c(Cl)cccc4Cl)cc1[N+]([O-])=O	ON6	(2z)-6-[(2,6-dichlorophenyl)methanesulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-2h-1,4-benzothiazin-3(4h)-one
COC(=O)c1cn(C[C@H](CC2Cc3ccccc3C2)[C@H](O)c4cc(OC)c(C)c(OC)c4)cc1CC(O)=O	ON7	{1-[(2s,3s)-2-(2,3-dihydro-1h-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1 h-pyrrol-3-yl}acetic acid
N[C@@H](CCONC(N)=N)C=O	ON8	1-[(3~{s})-3-azanyl-4-oxidanylidene-butoxy]guanidine
COC(=O)c1cn(C[C@H](CC2Cc3ccccc3C2)[C@H](O)c4cc(OC)c(C(C)=O)c(OC)c4)cc1CCC(O)=O	ON9	3-{1-[(2s,3s)-3-(4-acetyl-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1h-inden-2-ylmethyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1h-pyrrol-3-yl}propanoic acid
CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34	ONA	3'-o-[2-(methylamino)benzoyl]adenosine 5'-(tetrahydrogen triphosphate)
N1c2ccccc2C=Cc3ccccc13	ONB	5h-dibenzo[b,f]azepine
Cc1ccccc1CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)n5ccnc25	ONC	7-benzyl-4-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(4h)-one
NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4ccccc4N)c2c1	OND	4-(5-{[(2-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)C=C2	ONE	1-(beta-d-ribofuranosyl)-pyridin-4-one-5'-phosphate
OC(=O)CCCCCCCCCC(=O)c1[nH]ccc1	ONF	11-oxidanylidene-11-(1~{h}-pyrrol-2-yl)undecanoic acid
Oc1ccc(cc1Sc2ccc3OCCOc3c2)C(=O)N4Cc5ccccc5C4	ONG	{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-hydroxyphenyl}(1,3-dihydro-2h-isoindol-2-yl)methanone
N[C@@H](CCCNO)C(O)=O	ONH	n~5~-hydroxy-l-ornithine
Cc1ccc(Sc2cc(ccc2O)C(=O)N3Cc4ccccc4C3)cc1C	ONJ	(1,3-dihydro-2h-isoindol-2-yl){3-[(3,4-dimethylphenyl)sulfanyl]-4-hydroxyphenyl}methanone
CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(C)=C	ONK	n-hexanoyl-l-valyl-n~1~-[(3s,4s)-3-hydroxy-2,6-dimethylhept-1-en-4-yl]-n~5~,n~5~-dimethyl-l-glutamamide
CC(=O)CC[C@H](N)C(O)=O	ONL	5-oxo-l-norleucine
CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N	ONM	3'-o-(n-methylanthraniloyl)-guanosine-5'-triphosphate
N[C@H]1CCSSC[C@H](NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)NCc3ccccc3CC(O)=O	ONN	2-[2-[[[(4~{r},8~{s},11~{s})-11-azanyl-8-[(4-hydroxyphenyl)methyl]-6,10-bis(oxidanylidene)-1,2-dithia-5,9-diazacyclotridec-4-yl]carbonylamino]methyl]phenyl]ethanoic acid
COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[C@H](C=O)C(C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)N	ONO	2-[2-({[4-(diaminomethyl)phenyl]amino}carbonyl)-6-methoxypyridin-3-yl]-5-{[(1-formyl-2,2-dimethylpropyl)amino]carbonyl}benzoic acid
O[P@](=O)(OCCNc1ccccc1[N+]([O-])=O)O[P@@](O)(=O)O[Be-](F)(F)F	ONP	o-nitrophenyl aminoethyldiphosphate beryllium trifluoride
COc1ccc(cc1)C(=O)NCC(N)=O	ONQ	~{n}-(2-azanyl-2-oxidanylidene-ethyl)-4-methoxy-benzamide
Oc1ccc(Cl)cc1c2oncc2	ONR	4-chloro-2-isoxazol-5-yl-phenol
Cn1c(cc2c(Cl)c(Cl)ccc12)C(=O)NC3(COC3)c4ccc(cc4)[C@H](C(O)=O)c5cccnc5	ONS	(2s)-(4-{3-[(4,5-dichloro-1-methyl-1h-indole-2-carbonyl)amino]oxetan-3-yl}phenyl)(pyridin-3-yl)acetic acid
COCCOC[C@H](C)N	ONT	(2~{s})-1-(2-methoxyethoxy)propan-2-amine
COc1ccccc1NC2CN(C2)C(=O)C3=CC(=O)Nc4ccccc34	ONU	4-[3-(2-methoxyanilino)azetidine-1-carbonyl]quinolin-2(1h)-one
OC[C@@H](NC(=O)c1[nH]c2cc(OC[C@@H]3CNC(=O)O3)c(Cl)cc2c1)c4ccc(cc4)C(O)=O	ONV	4-{(1s)-1-[(5-chloro-6-{[(5s)-2-oxo-1,3-oxazolidin-5-yl]methoxy}-1h-indole-2-carbonyl)amino]-2-hydroxyethyl}benzoic acid
COCCOC[C@@H](C)OC[C@@H](C)N	ONW	(2~{r})-1-[(2~{r})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine
CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C)[C@@H](O)/C=C/CCCCCCCCCCCCCCC	ONX	n-[(2r,3s)-3-oxidanylicos-4-en-2-yl]icosanamide
CN(CCc1noc(C)n1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2	ONY	2-[4-(4-cyano-3-methylphenoxy)phenyl]-n-methyl-n-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
OC(=O)CNC(=O)c1cccc2OCOc12	ONZ	2-(1,3-benzodioxol-4-ylcarbonylamino)ethanoic acid
N[C@@H](C[S@](=O)CC=C)C(O)=O	OO0	alliin
Cc1ccc(NC(O)=O)cc1	OO1	(4-methylphenyl)carbamic acid
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COC[P](O)(O)=O)n2cnc3c(NC4CCCC4)nc(Cl)nc23	OO2	[(2~{r},3~{s},4~{r},5~{r})-5-[2-chloranyl-6-(cyclopentylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid
COC(=O)N[C@@H](C1CC1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45	OO4	methyl [(1s)-1-cyclopropyl-2-({(2s,3s,5s)-5-[({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COC[P](O)(O)=O)n2ncc3c(NC4CCCC4)nc(Cl)nc23	OO5	[(2~{r},3~{s},4~{r},5~{r})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid
C[C@@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc3cncc4ccccc34	OO6	(3s,4r)-6-chloro-n-(isoquinolin-4-yl)-3-methyl-3,4-dihydro-2h-1-benzopyran-4-carboxamide
COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2n3ccnc(C)c3nc2c4ccccc4)c1	OO7	n-{[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl}-n'-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)urea
O[P](O)(=O)c1ccccc1OCC(=O)NCc2ccccc2	OO8	[2-[2-oxidanylidene-2-[(phenylmethyl)amino]ethoxy]phenyl]phosphonic acid
OO[P](O)(O)=O	OO9	oxidanyl dihydrogen phosphate
CCCCCC(=O)CC(O)=O	OOA	3-oxooctanoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)c4ccccc4)[C@@H](O)[C@H]3O	OOB	5'-o-[(r)-(benzoyloxy)(hydroxy)phosphoryl]adenosine
CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	OOC	octyl 4-o-beta-d-allopyranosyl-1-thio-beta-d-altropyranoside
CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(cc2)n3cnnn3)n(n1)c4ccccc4	OOD	2-[(3-tert-butyl-1-phenyl-1h-pyrazol-5-yl)amino]-2-oxoethyl 4-(1h-tetrazol-1-yl)benzoate
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3F)n6cnc7c(N)ncnc67	OOE	2',2'-difluoro-3',3'-cgamp
OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)cc1	OOF	4-({(2s)-2-[2-(4-chlorophenyl)-5,6-difluoro-1h-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid
OC(=O)CCCC(=O)C(O)=O	OOG	2-oxoadipic acid
CCCCC(=O)C1=C(O)C(=O)c2c(O)c(O)cc(O)c2C1=O	OOH	3,5,6,8-tetrakis(oxidanyl)-2-pentanoyl-naphthalene-1,4-dione
OC(=O)c1ccc(F)cc1O	OOI	4-fluorosalicyclic acid
CC1=CN2C(=O)C=C(CSc3sc(NC(=O)Nc4cccc(c4)C(F)(F)F)nn3)N=C2C=C1	OOJ	n-(5-{[(7-methyl-4-oxo-4h-pyrido[1,2-a]pyrimidin-2-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-n'-[3-(trifluoromethyl)phenyl]urea
OC(=O)c1cc(F)c(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1	OOK	4-({(2s)-2-[2-(4-chlorophenyl)-5,6-difluoro-1h-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3,5-difluorobenzoic acid
COc1cc(OC)nc(C=N)n1	OOL	(e)-1-(4,6-dimethoxypyrimidin-2-yl)methanimine
CC(C)(C)c1cc(NC(=O)CSc2nnnn2c3ccc(O)cc3)n(n1)c4ccccc4	OOM	n-(3-tert-butyl-1-phenyl-1h-pyrazol-5-yl)-2-{[1-(4-hydroxyphenyl)-1h-tetrazol-5-yl]sulfanyl}acetamide
CCOC(=O)[C@H](CC(C)C)N[C@H]1CC[C@H](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25	OOO	ethyl (2~{s})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate
Cc1cc2N[C@@]3([C@H](CO)C(=C)CCO[P](O)(=O)O[P](O)(O)=O)C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C	OOP	1-deoxy-1-[(4ar)-4a-[(2r)-1-hydroxy-5-{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylidenepentan-2-yl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2h)-yl]-5-o-phosphono-d-ribitol
CC(C)C[C@H]([NH2+][C@@H]1CC[C@@H](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25)C([O-])=O	OOQ	(2~{s})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]azaniumyl]-4-methyl-pentanoate
CC(C)C[C@H](N[C@H]1CC[C@@H](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25)C(N)=O	OOS	(2~{s})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanamide
CNC(=O)[C@H](CC(C)C)N[C@H]1CC[C@@H](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25	OOU	(2~{s})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{n},4-dimethyl-pentanamide
CC(C)C[C@H](N[C@H]1CC[C@@H](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25)C(=O)N(C)C	OOV	(2~{s})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{n},~{n},4-trimethyl-pentanamide
CC(=O)N[C@@H]1[C@H](O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1OC(C)=O)O[P](O)(O)=O	OOW	{[(2r,3s,4r,5s,6r)-5-acetamido-3-hydroxy-4-(2-oxopropyl)-6-(phosphonooxy)oxan-2-yl]methoxy}phosphonic acid
COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O	OOX	14-hydroxy-3-methoxy-17-methyl-5beta-4,5-epoxymorphinan-6-one
O=C(Nc1ccc(cc1N2CCOCC2)N3CCOCC3)c4cccc(Oc5ccccc5)c4	OOY	n-[2,4-bis(morpholin-4-yl)phenyl]-3-phenoxybenzamide
CC[C@@H]1/C=C(C)/C[C@H](C)C[C@H](O)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(/C)=C/[C@@H]4CC[C@@H](O)[C@@H](C4)OC	OOZ	(1~{r},9~{s},12~{s},13~{r},14~{s},17~{r},18~{e},21~{s},23~{s},24~{r},25~{s},27~{r})-17-ethyl-25-methoxy-12-[(~{e})-1-[(1~{r},3~{r},4~{r})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14,23-tris(oxidanyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone
NCCONC(=O)[C@@H]1CC[C@H](CN1C=O)NO[S](O)(=O)=O	OP0	(2s,5r)-n-(2-aminoethoxy)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide
NC(=N)NCCC[C@H](N1[C@H](CCC1=O)C(O)=O)C(O)=O	OP1	1-[(1s)-4-carbamimidamido-1-carboxybutyl]-5-oxo-d-proline
OCCOCCOCCOCCOCCOCC(O)=O	OP2	2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanoic acid
COC(=O)CCCCCC(O)=O	OP3	7-methoxy-7-oxidanylidene-heptanoic acid
CC(C)N(C(C)C)C(=O)c1cc(F)ccc1Oc2cncnc2N3CC4(CCN(CC4)C[C@@H]5CC[C@H](CC5)N[S](C)(=O)=O)C3	OP4	5-fluoro-2-({4-[7-({trans-4-[(methylsulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-n,n-di(propan-2-yl)benzamide
CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CC(C)=O)C(=O)C[C@H](O)[C@H]2C)C)OC)[C@H](C[C@H]4C)OC	OP5	(1~{r},9~{s},12~{s},13~{r},14~{s},17~{r},18~{e},21~{s},23~{s},24~{r},25~{s},27~{r})-23,25-dimethoxy-12-[(~{e})-1-[(1~{r},3~{r},4~{r})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-17-(2-oxidanylidenepropyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone
COCCOCCOCC[n+]1ccc(/C=C/c2ccc3cc(ccc3c2)N(C)C)cc1	OP6	6-[(~{e})-2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-~{n},~{n}-dimethyl-naphthalen-2-amine
COC(=O)N[C@@H](C1CCCC1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45	OP7	methyl [(1s)-1-cyclopentyl-2-({(2s,3s,5s)-5-[({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate
CC[C@@H]1[C@H]2O[C@]2(C)C[C@H](C)C[C@H](OC)[C@H]3O[C@](O)([C@H](C)C[C@@H]3OC)C(=O)C(=O)N4CCCC[C@H]4C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(/C)=C/[C@@H]5CC[C@@H](O)[C@@H](C5)OC	OP8	(1ar,3r,5s,6r,7s,9r,10r,17as,20s,21r,22s,25r,25ar)-25-ethyl-10,22-dihydroxy-20-{(1e)-1-[(1r,3r,4r)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-5,7-dimethoxy-1a,3,9,21-tetramethyloctadecahydro-2h-6,10-epoxyoxireno[p]pyrido[2,1-c][1,4]oxazacyclotricosine-11,12,18,24(1ah,14h)-tetrone
CN1CCOCCOC/C=C/c2cnc3NC(=O)[C@]4(Cc5ccc(cc5C4)C(=O)N[C@H](Cc6cc(C)c7n[nH]cc7c6)C1=O)c3c2	OP9	(1~{s},10~{r},20~{e})-12-methyl-10-[(7-methyl-2~{h}-indazol-5-yl)methyl]-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione
OC(=O)C(=O)Nc1sc2COCCc2c1C(O)=O	OPA	2-(oxalyl-amino)-4,7-dihydro-5h-thieno[2,3-c]pyran-3-carboxylic acid
CCCC[C@H]1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3	OPB	4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
CCCCCCCCC\C=C/CCCCCCC(=O)OC[C@](C)(CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C/CCCCCCCCC	OPC	(7r,17e)-4-hydroxy-n,n,n,7-tetramethyl-7-[(8e)-octadec-8-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-17-en-1-aminium 4-oxide
CCC=CC[C@@H]1[C@H](CCCCCCCC(O)=O)C=CC1=O	OPD	9r,13r-12-oxophytodienoic acid
NCCO[P](O)(O)=O	OPE	phosphoric acid mono-(2-amino-ethyl) ester
CCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(O)=O	OPF	(2s)-2-[[(2s)-1-heptanoylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
OC[C@@]12O[C@@H]1C[C@H](O)[C@@H](O)[C@@H]2O	OPG	oxiranpseudoglucose
COC(=O)[C@@H](O)Cc1ccccc1	OPH	2-hydroxy-3-phenyl-propionic acid methyl ester
CC(C)(C)C(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCO	OPI	pantothenyl-aminoethanol-11-pivalic acid
COC(=O)NC1(CCCC1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45	OPJ	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,4s,5s)-4-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate
CC(C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccc(cc1)[N+]([O-])=O)C(O)=O	OPK	(2~{s})-2-[[(2~{s})-2-azanyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]amino]-3-methyl-butanoic acid
C[C@@H](C(O)O)[C@@H](O)C=O	OPL	(2r,3r)-2,4,4-trihydroxy-3-methylbutanal
CCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	OPM	pentyl alpha-d-mannopyranoside
[NH3+]CCN(CC(O)=O)C(=O)CC1=Cc2cccnc2NC1=O	OPN	{(2-amino-ethyl)-[2-(2-oxo-1,2-dihydro-[1,8]naphthyridin-3-yl)-acetyl]-amino}-acetic acid
Oc1ccccc1[N+]([O-])=O	OPO	o-nitrophenol
O=C1C=CC(=O)N1COCN2C(=O)C=CC2=O	OPP	1-[pyrrol-1-yl-2,5-dione-methoxymethyl]-pyrrole-2,5-dione
CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC	OPQ	((3s,4s)-4-((2s,3s)-2-(2-(napthalen-6-yl)acetamido)-3-methylpentanamido)-n-butyl-3-hydroxy-6-methylheptanamide)
N[C@@H](CCCNC(N)=N)C(=O)CCC(O)=O	OPR	(5s)-5-amino-8-carbamimidamido-4-oxooctanoic acid
[S-]CCC(=O)SCCC=O	OPS	3-oxo-3-[(3-oxopropyl)sulfanyl]propane-1-thiolate
NC(N)NCCC[C@@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)Cc2ccc(cc2)c3ccccc3)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)NCCc5ccccc5	OPT	s-benzyl-n-(biphenyl-4-ylacetyl)-l-cysteinyl-n~5~-(diaminomethyl)-d-ornithyl-n-(2-phenylethyl)-l-tyrosinamide
Cc1ccn2cnnc2c1NC(=O)[C@@H]3CCOc4ccc(Cl)cc34	OPU	(4r)-6-chloro-n-[(4s)-7-methyl[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,4-dihydro-2h-1-benzopyran-4-carboxamide
C[C@@H]1ON(CCc2c[nH]cn2)C(=O)[C@H]1NC(=O)c3cccc(O)c3O	OPV	~{n}-[(4~{s},5~{s})-2-[2-(1~{h}-imidazol-4-yl)ethyl]-5-methyl-3-oxidanylidene-1,2-oxazolidin-4-yl]-2,3-bis(oxidanyl)benzamide
COc1ccc2sc(nc2c1)c3cncc(NC(C)=O)c3	OPW	~{n}-[5-(5-methoxy-1,3-benzothiazol-2-yl)pyridin-3-yl]ethanamide
O[C@@H]1C[C@](CNC2CCCCC2)(C[C@@H]1O)[S](O)(=O)=O	OPX	(1s,3r,4s)-1-[(cyclohexylamino)methyl]-3,4-dihydroxycyclopentanesulfonic acid
NCC[C@H](N)C(=O)N1CCCCC1	OPY	(3s)-4-oxo-4-piperidin-1-ylbutane-1,3-diamine
C[C@H]1ON(CCc2c[nH]cn2)C(=O)[C@H]1NC(=O)c3cccc(O)c3O	OPZ	~{n}-[(4~{s},5~{r})-2-[2-(1~{h}-imidazol-4-yl)ethyl]-5-methyl-3-oxidanylidene-1,2-oxazolidin-4-yl]-2,3-bis(oxidanyl)benzamide
CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2S1)C(F)F	OQ1	(3ar,5s,6s,7r,7ar)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3ah-pyrano[3,2-d][1,3]thiazole-6,7-diol
CCN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc(N[C@@H]5CCN(C5)C(=O)CC)n4)c3)cc2C(F)(F)F	OQ2	~{n}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{r})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide
CN(CCS)C(=O)c1cc(Br)cc(C=O)c1	OQ3	3-bromanyl-5-methanoyl-~{n}-methyl-~{n}-(2-sulfanylethyl)benzamide
CCN(C(C)C)C(=O)c1cc(F)ccc1Oc2cncnc2N3CC4(CCN(CC4)C[C@H]5CC[C@@H](CC5)N[S](=O)(=O)CC)C3	OQ4	2-({4-[7-({(1r,4r)-4-[(ethanesulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-n-ethyl-5-fluoro-n-(propan-2-yl)benzamide
CCN(CC)C(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)C(O)=O	OQ5	20-[[(2~{s})-5-[2-[2-[2-[2-[2-[2-(diethylamino)-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-20-oxidanylidene-icosanoic acid
COC(=O)Nc1ccc(cc1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5cc(Cl)ccc5n6cnnn6	OQ6	methyl ~{n}-[4-[1-[(1~{r})-1-[5-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate
COC(=O)N[C@@H](C1CCCC1)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)Cc5ccccc5	OQ7	methyl [(1s)-1-cyclopentyl-2-({(2s,4s,5s)-5-[({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate
CCN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc(N[C@H]5CCN(C5)C(=O)CC)n4)c3)cc2C(F)(F)F	OQ8	~{n}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{s})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide
CN(CCS)C(=O)c1ccc(C=O)cc1	OQ9	4-methanoyl-~{n}-methyl-~{n}-(2-sulfanylethyl)benzamide
CC[C@@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34	OQA	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,4s,5s)-4-hydroxy-5-{[n-(methoxycarbonyl)-l-alloisoleucyl]amino}-1,6-diphenylhexan-2-yl]carbamate
OC(=O)C[C@H](NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)nc1)C=O	OQB	4-oxo-3-[(6-{[4-(quinoxalin-2-ylamino)-benzoylamino]-methyl}-pyridine-3-carbonyl)-amino]-butyric acid
NCc1ccc(c(Cl)c1)c2cocc2	OQC	[3-chloranyl-4-(furan-3-yl)phenyl]methanamine
CC[C@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34	OQD	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,4s,5s)-4-hydroxy-5-{[n-(methoxycarbonyl)-l-isoleucyl]amino}-1,6-diphenylhexan-2-yl]carbamate
O[P](O)(=O)c1ccccc1OCC(=O)NCCc2ccccc2	OQE	[2-[2-oxidanylidene-2-(2-phenylethylamino)ethoxy]phenyl]phosphonic acid
CN(C)c1ccc(cc1)N(Cc2cscn2)C(=O)Cn3nnc4ccccc34	OQF	2-(1h-benzotriazol-1-yl)-n-[4-(dimethylamino)phenyl]-n-[(1,3-thiazol-4-yl)methyl]acetamide
COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34	OQG	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,4s,5s)-4-hydroxy-5-{[n-(methoxycarbonyl)-l-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate
CCNC(=O)CCC(=O)c1ccccc1	OQH	~{n}-ethyl-4-oxidanylidene-4-phenyl-butanamide
COC(=O)Nc1ccc(cc1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6	OQI	methyl ~{n}-[4-[1-[(1~{r})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate
COc1ccc(Cl)cc1NC(=O)Nc2ccc3nc(NC(=O)c4ccccc4)sc3c2	OQJ	n-(6-{[(5-chloro-2-methoxyphenyl)carbamoyl]amino}-1,3-benzothiazol-2-yl)benzamide
OC(=O)c1ccccc1/C=N/n2c(S)nnc2c3ccc(cc3)C(F)(F)F	OQK	2-[(~{e})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
Clc1ccc2NCC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1	OQL	(4r)-6-chloro-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
Cc1nc2nc(nn2c(C)c1CC(=O)Nc3cccc(c3)C(F)(F)F)c4cccnc4	OQM	2-[5,7-dimethyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-n-[3-(trifluoromethyl)phenyl]acetamide
CNc1[nH]c2c(CCc3ccccc3)c4N=C(N)NC(=O)c4cc2n1	OQN	6-amino-2-(methylamino)-4-phenethyl-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
Cc1nc(N)ccc1c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6	OQO	5-[1-[(1~{r})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-methyl-pyridin-2-amine
COC(=O)NC1(CCCC1)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)Cc5ccccc5	OQP	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,3s,5s)-3-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate
CNc1[nH]c2cc3C(=O)N=C(N)Nc3c(CCc4ccc(cc4)C(F)(F)F)c2n1	OQQ	6-amino-2-(methylamino)-4-(4-(trifluoromethyl)phenethyl)-3,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
CC(C)NC[C@H]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O	OQR	{(2r)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol
COc1ccc(cc1)n2ncc3C(=O)N(CC(=O)Nc4cc(ccc4Cl)C(F)(F)F)C=Nc23	OQS	n-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)-4-oxo-1,4-dihydro-5h-pyrazolo[3,4-d]pyrimidin-5-yl]acetamide
N[S](=O)(=O)c1c(F)c(F)cc(F)c1N[C@H]2C=CCc3ccccc23	OQT	2-[(1s)-1,2,3,4-tetrahydronapthalen-1-ylamino)-3,5,6-trifluorobenzenesulfonamide
FC(F)(F)c1nnc(S)n1/N=C/c2cccc(Br)c2	OQU	4-[(~{e})-(3-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol
COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)Cc4ccccc4)C(C)(C)C	OQV	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,3s,5s)-3-hydroxy-5-{[n-(methoxycarbonyl)-3-methyl-l-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate
N[S](=O)(=O)c1c(F)c(F)cc(F)c1NC2CCCCCCC2	OQW	2-(cyclooctylamino)-3,5,6-trifluorobenzenesulfonamide
COc1ccc(cc1)N(Cc2cccc(Cl)c2)C(=O)Cn3nnc4ccccc34	OQX	2-(1h-benzotriazol-1-yl)-n-[(3-chlorophenyl)methyl]-n-(4-methoxyphenyl)acetamide
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)C(C)(C)C	OQY	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,4s,5s)-4-hydroxy-5-{[n-(methoxycarbonyl)-3-methyl-l-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3sc(Cl)cc3	OQZ	(2~{s})-1-[(2~{r})-2-azanyl-3-phenyl-propanoyl]-~{n}-[(5-chloranylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
Nc1ccc(c(F)n1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6	OR0	5-[1-[(1~{r})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-fluoranyl-pyridin-2-amine
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45	OR1	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,4s,5s)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
OC(=O)Cc1coc2cc(OCc3ccccc3)ccc12	OR4	[6-(benzyloxy)-1-benzofuran-3-yl]acetic acid
OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	OR5	open form of ribofuranose-5'-phosphate
CCCC[C@H](C(O)=O)C(=C)C(O)=O	OR6	(2~{s})-2-butyl-3-methylidene-butanedioic acid
COCCN(C)[S](=O)(=O)c1cc(NC(=O)CCl)ccc1Cl	OR7	2-chloro-n-{4-chloro-3-[(2-methoxyethyl)(methyl)sulfamoyl]phenyl}acetamide
Cn1nc(C)c(c1Cl)[S](=O)(=O)NCc2ccc(cc2)c3c(C)onc3C	OR8	2-chloro-n-[[4-(3,5-dimethylisoxazol-4-yl)phenyl]methyl]-1,4-dimethyl-1h-pyrazole-4-sulfonamide
CN1CCc2cccc3c2[C@H]1Cc4ccc(O)c(O)c34	OR9	(6ar)-6-methyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinoline-10,11-diol
Oc1ccc2cc(cc(c2c1N=Nc3ccccc3)[S](O)(=O)=O)[S](O)(=O)=O	ORA	7-hydroxy-8-[(e)-phenyldiazenyl]naphthalene-1,3-disulfonic acid
C[C@@H](N[S](=O)(=O)c1c(C)onc1C)c2ccc(cc2)c3cc(F)cnc3Cl	ORB	n-{(1r)-1-[4-(2-chloro-5-fluoropyridin-3-yl)phenyl]ethyl}-3,5-dimethylisoxazole-4-sulfonamide
C[C@@H](N[S](=O)(=O)c1c(C)onc1C)c2ccc(cc2)c3c(C)onc3C	ORC	(r)-n-[1-[4-(3,5-dimethylisoxazol-4-yl)phenyl]ethyl]-3,5-dimethylisoxazole-4-sulfonamide
NCCC[C@@H](N)C(O)=O	ORD	d-ornithine
OC(=O)c1ccc(c(c1)C(O)=O)C2=C3C=C(F)C(=O)C=C3Oc4cc(O)c(F)cc24	ORE	4-(2,7-difluoro-6-hydroxy-3-oxo-3h-xanthen-9-yl)isophthalic acid
[O-][n+]1cc(ccc1[C@@H](CC2CC2)n3cc(cn3)c4c(F)cncc4Cl)c5c(F)c(Cl)ccc5n6cnnn6	ORF	3-chloranyl-4-[1-[(1~{r})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-5-fluoranyl-pyridine
N#Cc1nc(NC2CCCCC2)nc(n1)N3CCNCC3	ORG	4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile
FC(F)(F)c1cccc(c1)N2N=C(C#N)C(=O)N(CCCN3CCCCC3)C2=O	ORH	3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
Oc1ccc(N=Nc2ccc(cc2)[S](O)(=O)=O)c3ccccc13	ORI	4-[(e)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid
CNC(=O)Cc1ccc(Oc2sc3cc(F)ccc3n2)cc1O	ORJ	2-{4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2-hydroxyphenyl}-n-methylacetamide
CC(C)C[C@H](N[P](O)(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(O)=O	ORK	(2~{s})-2-[[(2~{s})-4-methyl-2-[[oxidanyl-[(1~{s})-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]pentanoyl]amino]propanoic acid
OC(=O)c1cccc(/C=N/n2c(S)nnc2c3ccc(cc3)C(F)(F)F)c1	ORL	3-[(~{e})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CC(C)N[S](=O)(=O)c1cc(NC(=O)CCl)ccc1Cl	ORM	2-chloro-n-{4-chloro-3-[(propan-2-yl)sulfamoyl]phenyl}acetamide
NCCC[C@H](N)C(O)=O	ORN	l-ornithine
OC(=O)C1=CC(=O)NC(=O)N1	ORO	orotic acid
O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)O1	ORP	2-deoxy-5-phosphono-ribose
CC(=O)NCCC[C@H](N)C(O)=O	ORQ	n~5~-acetyl-l-ornithine
Nc1cncc2N(CCCc12)C(=O)Cc3cccc(Cl)c3	ORR	1-(5-amino-3,4-dihydro-1,7-naphthyridin-1(2h)-yl)-2-(3-chlorophenyl)ethan-1-one
CC1C(C)C(C)C(C)C1C.Cl[Rh]Cl	ORS	dichloro[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]rhodium
NNC(=O)CC[C@H](N)C(O)=O	ORT	(4~{s})-4-azanyl-5-oxidanylidene-pentanehydrazide
[O-][n+]1cc(ccc1[C@@H](CC2CC2)n3cc(cn3)c4scnc4)c5c(F)c(Cl)ccc5n6cnnn6	ORU	5-[1-[(1~{r})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-1,3-thiazole
COC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34	ORV	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,4s,5s)-4-hydroxy-5-{[n-(methoxycarbonyl)-l-alanyl]amino}-1,6-diphenylhexan-2-yl]carbamate
CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N(C)N(C)C=N	ORW	1-[(2~{s})-1-[[iminomethyl(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-(phenylmethyl)urea
Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CCCN)C(O)=O)c1O	ORX	n~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-d-ornithine
COC(=O)[C@@]1(COC(C)=O)[C@H]\2CC[N@+](=CC\2=C/C)CCc3c1[nH]c4ccccc34	ORZ	precondylocarpine acetate
[Os+3]	OS	osmium ion
O[C@H]1NC(=O)NC=C1	OS0	4-oxidanyl-3,4-dihydro-1h-pyrimidin-2-one
Nc1cn2|[Ru]|3(Cl)(|[C-]#[O+])(NCc4ccccn|34)n5c6ccccc6c7c5c2c(c1)c8C(=O)NC(=O)c78	OS1	ruthenium octasporine
Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCC#C)C3)c[nH]c12	OS2	(3r,4s)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(prop-2-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol
Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCCCC#C)C3)c[nH]c12	OS3	(3r,4s)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(pent-4-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol
[Os+4]	OS4	osmium 4+ ion
Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCCCc4cn(Cc5ccccc5)nn4)C3)c[nH]c12	OS5	(3r,4s)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-benzyl-1h-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol
CCCCn1cc(CCCSC[C@H]2CN(C[C@@H]2O)Cc3c[nH]c4c(N)ncnc34)nn1	OS6	(3r,4s)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-butyl-1h-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol
Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccccn4)c(CN)c3	OS7	7-{3-(aminomethyl)-4-[(pyridin-2-yl)methoxy]phenyl}-4-methylquinolin-2-amine
COc1ccc2CCCN(CCCNC(=O)c3cccc4NC(=O)C[C@@H](C)Nc34)c2c1	OS8	(4~{r})-~{n}-[3-(7-methoxy-3,4-dihydro-2~{h}-quinolin-1-yl)propyl]-4-methyl-2-oxidanylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
COc1ccccc1Oc2cccc(CN3CCC4(CC3)N(CCc5ccccc5)CNC4=O)c2	OS9	8-[[3-(2-methoxyphenoxy)phenyl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-4-one
Nc1ccc2c(O)c(N=Nc3ccc4c(O)cc(cc4c3)[S](O)(=O)=O)c(cc2c1)[S](O)(=O)=O	OSA	7-amino-4-hydroxy-3-[(e)-(5-hydroxy-7-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
OC(=O)CCC(=O)c1ccccc1C(O)=O	OSB	2-succinylbenzoate
NC(=N)N1CC=C(CCNC(=O)[C@@H]2C[C@@H]3CC[C@@H](O)C[C@@H]3N2C(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](O)Cc5ccccc5)C1	OSC	(2r,3as,6r,7as)-n-(2-{1-[amino(imino)methyl]-2,5-dihydro-1h-pyrrol-3-yl}ethyl)-6-hydroxy-1-{n-[(2s)-2-hydroxy-3-phenylpropanoyl]phenylalanyl}octahydro-1h-indole-2-carboxamide
CC(C)Oc1ccc(cc1CN)c2ccc3c(C)cc(N)nc3c2	OSD	7-{3-(aminomethyl)-4-[(propan-2-yl)oxy]phenyl}-4-methylquinolin-2-amine
N[C@@H](CO[S](O)(=O)=O)C(O)=O	OSE	o-sulfo-l-serine
CCCCCCCCO[S]([O-])(=O)=O	OSF	octyl sulfate
CCCOc1ccc(cc1CN)c2ccc3c(C)cc(N)nc3c2	OSG	7-[3-(aminomethyl)-4-propoxyphenyl]-4-methylquinolin-2-amine
C[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34	OSI	(4r)-6-chloro-n-(isoquinolin-4-yl)-4-methyl-3,4-dihydro-2h-1-benzopyran-4-carboxamide
CCOc1ccc(cc1CN)c2ccc3c(C)cc(N)nc3c2	OSJ	7-[3-(aminomethyl)-4-ethoxyphenyl]-4-methylquinolin-2-amine
O[C@H](CO[S](O)(=O)=O)C(O)=O	OSL	(2r)-2-hydroxy-3-(sulfooxy)propanoic acid
NC[S@H]=O	OSM	1-(oxidosulfanyl)methanamine
COc1ccc2CCCN(CCC/C=C/c3cccc4NC(=O)C[C@@H](C)Nc34)c2c1	OSN	(4~{r})-6-[(~{e})-5-(7-methoxy-3,4-dihydro-2~{h}-quinolin-1-yl)pent-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
COC(=O)[C@@]1(COC(C)=O)[C@H]2CC[N@@H+](CCc3c1[nH]c4ccccc34)C\C2=C\C	OSO	stemmadenine acetate
N[S](=O)(=O)c1ccc(cc1)N2CCCC[S]2(=O)=O	OSP	sulthiame
C[C@H]1Nc2c(NC1=O)cccc2C(=O)NCC(F)(F)CN3CCCc4ccccc34	OSQ	(3~{r})-~{n}-[3-(3,4-dihydro-2~{h}-quinolin-1-yl)-2,2-bis(fluoranyl)propyl]-3-methyl-2-oxidanylidene-3,4-dihydro-1~{h}-quinoxaline-5-carboxamide
CC[C@H](C)[C@@H]1N2[C@H](CN(Cc3ccc(OC)c4ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccc(Br)cc5	OSR	(6s,9as)-n-[(4-bromophenyl)methyl]-6-[(2s)-butan-2-yl]-8-[(4-methoxynaphthalen-1-yl)methyl]-4,7-bis(oxidanylidene)-3,6,9,9a-tetrahydro-2h-pyrazino[1,2-a]pyrimidine-1-carboxamide
NCSCC[C@H](CCCCC(O)=O)SSCCO	OSS	6-(hydroxyethyldithio)-8-(aminomethylthio)octanoic acid
CO/C=C(/C(=O)OC)c1ccccc1\C=C\c2ccccc2	OST	methyl (2z)-3-methoxy-2-{2-[(e)-2-phenylvinyl]phenyl}acrylate
CCCCCCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	OSU	n-octanoylsucrose
CC(C)Oc1ccc2N3C4=C5N(C=C(F)C=C5[C@@H]6C(=O)NC(=O)C6=C4c2c1)[Ru]378(NC#[SH])[SH]9CC[SH]7CC[SH]8CC9	OSV	ruthenium octasporine 4
N[S](=O)(=O)CCC[C++]123[C+]45[B]678[B]149[B]6%10%11[B]7%12%13[B]58%14[B]%12%15%16[B]%10%13%17[B]29%11[B]3%15%17[Co]%14%16%18%19[B]%20%21%22[C+]%23%24[B]%20%25%26[B]%23%27%28[B]%25%29%30[B]%21%26%31[B]%29%32%33[B]%27%30%34[B]%18%32([B]%19%22%31%33)[C++]%24%28%34CCC[S](N)(=O)=O	OSW	metala-carborane di-propyl-sulfonamide
Cc1ncsc1c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6	OSX	5-[1-[(1~{r})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole
Cc1cc(N)nc2cc(ccc12)c3ccc(CN)cc3	OSY	7-[4-(aminomethyl)phenyl]-4-methylquinolin-2-amine
Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)N4CCNCC4)c5ccccc5	OSZ	5-azanyl-~{n}-[[4-[[(2~{s})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
C[C@@H]1C[C@@](C[C@H](C)O1)(Nc2ccc(Cl)cc2)C(=O)N3CC[C@@H](CC3)CNC(=O)CCl	OT0	2-chloranyl-~{n}-[[1-[(2~{s},6~{r})-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
CC1C(C)C(C)C(C)C1C.Cn2c([Ir]Cl)[n](C)c3ccccc23	OT1	2-(1-chloranyl-2,3,4,5,6-pentamethyl-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexan-1-yl)-1,3-dimethyl-benzimidazole
O[S](=O)(=O)c1cc2C=CC(=O)[C@H](NNc3ccc(c4ccccc34)[S](O)(=O)=O)c2c(c1)[S](O)(=O)=O	OT2	7-oxidanylidene-8-[2-(4-sulfonaphthalen-1-yl)hydrazinyl]-8~{h}-naphthalene-1,3-disulfonic acid
Cc1cc(N)nc2cc(ccc12)c3cccc(CCN)c3	OT4	7-[3-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine
CN(C)C[C@@H]1CC[C@H](CC1)Nc2c(cnc3ccc(nc23)c4cc(Cl)c(O)c(Cl)c4)C(C)=O	OT5	1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-({trans-4-[(dimethylamino)methyl]cyclohexyl}amino)-1,5-naphthyridin-3-yl]ethanone
Cc1ccncc1NC(=O)Cc2cc(Cl)cc(NCC(C)(C)C#N)c2	OT6	2-{3-chloro-5-[(2-cyano-2-methylpropyl)amino]phenyl}-n-(4-methylpyridin-3-yl)acetamide
Cn1nccc1c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6	OT7	5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{r})-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine
FC(F)(F)c1cc(NCc2cn(nn2)c3ccc(Oc4ccccc4)cc3)ccn1	OT8	~{n}-[[1-(4-phenoxyphenyl)-1,2,3-triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
COc1cccc(CCCC2=C(O)[C@@H](CCc3ccccc3)OC2=O)c1	OT9	(5r)-4-hydroxy-3-[3-(3-methoxyphenyl)propyl]-5-(2-phenylethyl)furan-2(5h)-one
OC(=O)C(=O)Nc1sc2CNCCc2c1C(O)=O	OTA	2-(oxalyl-amino)-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylic acid
CC(C)(C)OC(O)=O	OTB	tertiary-butoxyformic acid
CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)cccc4[C@@]3(C)O	OTC	oxytetracycline
OC(=O)[C@@H]1NC(=O)NC(=C1)C(O)=O	OTD	2-oxo-1,2,3,6-tetrahydropyrimidine-4,6-dicarboxylic acid
CCCCCCCCOCCOCCOCCOCCO	OTE	2-{2-[2-(2-octyloxy-ethoxy)-ethoxyl]-ethoxy}ethanol
ONC(=O)[C@]1(F)[C@@H]([C@H]1c2ccc(cc2)c3ncc(F)cn3)c4ccccc4	OTF	(1s,2s,3s)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-n-oxidanyl-3-phenyl-cyclopropane-1-carboxamide
Cc1ccccc1C(=O)N[C@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O	OTG	2-deoxy-2-{[(2-methylphenyl)carbonyl]amino}-alpha-d-glucopyranose
CN[C@@H]([C@@H](C)OC)C(O)=O	OTH	n,o-dimethyl-l-threonine
CCOC(=O)C1=C(CN2CCN3[C@@H](C2)CN(CC(C)(C)C(O)=O)C3=O)NC(=N[C@H]1c4cccc(F)c4C)c5sccn5	OTI	3-[(8~{a}~{s})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{h}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid
COC(=O)Nc1ccc(cc1)c2nc(CNC(=O)CCc3cc(Cl)ccc3N4NNN=C4)[nH]c2Cl	OTJ	methyl n-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1h-imidazol-4-yl]phenyl]carbamate
CCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2C[C@@H](OC(=O)\C(C)=C/C)[C@H](C)[C@H]2[C@@H]3OC(=O)[C@@](C)(O)[C@@]13O	OTK	(3s,3ar,4s,6s,6as,8r,9r,9ar,9bs)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2-oxododecahydroazuleno[4,5-b]furan-8-yl (2z)-2-methylbut-2-enoate
Cn1cncc1c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6	OTL	5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{r})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine
Clc1ccc(n2cnnn2)c(/C=C/C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc4ccc(cc4)c5[nH]nnn5)c1	OTM	(2s)-2-[[(e)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-n-[4-(1h-1,2,3,4-tetrazol-5-yl)phenyl]propanamide
OC[C@H]1O[C@@H](Sc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O	OTN	2-nitrophenyl 1-thio-beta-d-galactopyranoside
O=C(C1CC1)n2nc(C#N)c3cnccc23	OTO	1-cyclopropylcarbonylpyrazolo[4,3-c]pyridine-3-carbonitrile
CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CO[P@@](O)(=O)O[P](O)(O)=O	OTP	(2e,6e,10e,14e,18e,22e,26e)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl trihydrogen diphosphate
[O-][N+](=O)c1oc(cc1)[C@H]2NC(=O)c3c(N2)sc4CCCCc34	OTQ	(2~{s})-2-(5-nitrofuran-2-yl)-2,3,5,6,7,8-hexahydro-1~{h}-[1]benzothiolo[2,3-d]pyrimidin-4-one
NC[C@H](O)c1ccc(O)cc1	OTR	4-(2r-amino-1-hydroxyethyl)phenol
NC[C@@H](O)c1ccc(O)cc1	OTS	4-(2s-amino-1-hydroxyethyl)phenol
C/C=C/C=C/C=C/C(O)=O	OTT	(2e,4e,6e)-octa-2,4,6-trienoic acid
OC[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO	OTU	3-o-alpha-d-glucopyranosyl-d-fructose
Cc1ccncc1NC(=O)Cc2cc(Cl)cc(N[C@H]3C[C@H]3C(F)(F)F)c2	OTV	2-(3-chloro-5-{[(1s,2r)-2-(trifluoromethyl)cyclopropyl]amino}phenyl)-n-(4-methylpyridin-3-yl)acetamide
Cc1cc(N)nc2ccc(N)cc12	OTW	4-methylquinoline-2,6-diamine
Cn1nncc1c2cnn(c2)[C@H](CCOC(F)F)c3ccc(c[n+]3[O-])c4c(F)c(Cl)ccc4n5cc(Cl)nn5	OTX	2-[(1~{r})-3-[bis(fluoranyl)methoxy]-1-[4-(3-methyl-1,2,3-triazol-4-yl)pyrazol-1-yl]propyl]-5-[3-chloranyl-6-(4-chloranyl-1,2,3-triazol-1-yl)-2-fluoranyl-phenyl]-1-oxidanyl-pyridine
N[C@@H](Cc1ccc(O)cc1O)C(O)=O	OTY	2-hydroxy-l-tyrosine
NCc1occ(n1)c2scc(n2)C(O)=O	OTZ	2-[2-(aminomethyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylic acid
CC(C)C1=CC(=O)ON1C(=O)C2CC2	OU0	2-cyclopropylcarbonyl-3-propan-2-yl-1,2-oxazol-5-one
Cc1cc(N)nc2cc(ccc12)c3ccc(OCC4CC4)c(CN)c3	OU1	7-[3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl]-4-methylquinolin-2-amine
CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2	OU2	5-azanyl-~{n}-[[4-[[(2~{s})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CC(C)CC1=Nc2cc(O)c(O)c(O)c2C(=O)N1c3ccc(F)c(C)c3	OU3	3-(4-fluoranyl-3-methyl-phenyl)-2-(2-methylpropyl)-5,6,7-tris(oxidanyl)quinazolin-4-one
Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4cocn4)c(CN)c3	OU4	7-{3-(aminomethyl)-4-[(1,3-oxazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine
C[C@H]1CN(CCN1c2cc(F)cc(F)c2)C(=O)CC[C@]3(NC(=O)NC3=O)C4CC4	OU5	(5~{s})-5-[3-[(3~{s})-4-[3,5-bis(fluoranyl)phenyl]-3-methyl-piperazin-1-yl]-3-oxidanylidene-propyl]-5-cyclopropyl-imidazolidine-2,4-dione
CN(CC(=O)Nc1ccc2N(CCOc2c1)C3COC3)[S](=O)(=O)c4cc(C)cc5cc([nH]c45)C#N	OU6	n~2~-(2-cyano-5-methyl-1h-indole-7-sulfonyl)-n~2~-methyl-n-[4-(oxetan-3-yl)-3,4-dihydro-2h-1,4-benzoxazin-7-yl]glycinamide
Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4scnc4)c(CN)c3	OU7	7-{3-(aminomethyl)-4-[(1,3-thiazol-5-yl)methoxy]phenyl}-4-methylquinolin-2-amine
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)CO[P](O)(=O)OCCN	OU9	[(2~{s})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-oxidanyl-propan-2-yl] (~{z})-octadec-9-enoate
Cc1cc(N)nc2cc(ccc12)c3cncc(CN)c3	OUA	7-[5-(aminomethyl)pyridin-3-yl]-4-methylquinolin-2-amine
N[C@@H](CN1C(=O)NC(=O)c2cocc12)C(O)=O	OUB	(s)-1-(2'-amino-2'-carboxyethyl)furo[3,4-d]pyrimidin-2,4-dione
Cc1cc(O)cc(C)c1C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O	OUC	(3~{s},6~{s})-3-[(2,6-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
N[C@H](CNC(O)=O)CC(O)=O	OUD	(3~{s})-3-azanyl-4-(carboxyamino)butanoic acid
N[C@@H](CCC(O)=O)CNC(O)=O	OUE	(4~{s})-4-azanyl-5-(carboxyamino)pentanoic acid
CC(C)OCCCN(Cc1occc1)C(=O)NC2=CN(C)C(=O)c3ccccc23	OUF	n-[(furan-2-yl)methyl]-n'-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-n-{3-[(propan-2-yl)oxy]propyl}urea
Cc1cc(N)nc2cc(ccc12)c3cccc(CN)c3	OUG	7-[3-(aminomethyl)phenyl]-4-methylquinolin-2-amine
N[C@H](CNC(O)=O)Cc1[nH]cnc1	OUH	[(2~{s})-2-azanyl-3-(1~{h}-imidazol-5-yl)propyl]carbamic acid
CC[C@H](C)[C@H](N)CNC(O)=O	OUI	[(2~{s},3~{s})-2-azanyl-3-methyl-pentyl]carbamic acid
Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4cscn4)c(CN)c3	OUJ	7-{3-(aminomethyl)-4-[(1,3-thiazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine
N[C@@H](CCCC[NH3+])CNC(O)=O	OUK	[(5~{s})-5-azanyl-6-(carboxyamino)hexyl]azanium
NC(=O)c1ccc(Oc2ccc(cc2)C(N)=O)cc1	OUL	4-(4-aminocarbonylphenoxy)benzamide
Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccc(cc4)C#N)c(CN)c3	OUM	4-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile
OC[C@@H](CCC(O)=O)C(O)=O	OUO	(2r)-2-(hydroxymethyl)pentanedioic acid
Cc1cc(N)nc2cc(ccc12)c3ccc(OCC4CCC4)c(CN)c3	OUP	7-[3-(aminomethyl)-4-(cyclobutylmethoxy)phenyl]-4-methylquinolin-2-amine
CC1(C)CO[C@@H](CN1)c2cccc(F)c2	OUQ	(2~{r})-2-(3-fluorophenyl)-5,5-dimethyl-morpholine
N[C@@H](CCCNC(N)=[NH2+])CNC(O)=O	OUR	[azanyl-[[(4~{s})-4-azanyl-5-(carboxyamino)pentyl]amino]methylidene]azanium
Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4cccnc4)c(CN)c3	OUS	7-{3-(aminomethyl)-4-[(pyridin-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine
NC(O)=O	OUT	carbamic acid
CC(=O)NCCO[C@H]1[C@H](O)[C@@H](O)C[C@H](O)[C@@H]1C(O)=O	OUU	(1~{s},2~{r},3~{r},4~{s},6~{s})-2-(2-acetamidoethoxy)-3,4,6-tris(oxidanyl)cyclohexane-1-carboxylic acid
CNC(=O)c1cc(NC)ccn1	OUW	~{n}-methyl-4-(methylamino)pyridine-2-carboxamide
COC(=O)CCc1cnc2N(O)C(=O)C(=C(N)c2c1)C(=O)NCc3ccc(F)cc3F	OUY	methyl 3-[5-azanyl-6-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-8-oxidanyl-7-oxidanylidene-1,8-naphthyridin-3-yl]propanoate
CCNCCN1C[C@@H](OC[C@H]1C)c2ccccc2	OUZ	~{n}-ethyl-2-[(2~{s},5~{r})-5-methyl-2-phenyl-morpholin-4-yl]ethanamine
Fc1cccc(F)c1c2cc(Nc3ccc(cc3)C(=O)N4CCCC4)c5C(=O)N=Cc5n2	OV0	2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5h-pyrrolo[3,4-b]pyridin-5-one
CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC[S@@](C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CO	OV1	n-[(2s)-1-({(2s)-1-{[(2r,3s,4s)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino}-4-[(r)-methylsulfinyl]-1-oxobutan-2-yl}amino)-3-methyl-1-oxobutan-2-yl]hexanamide
CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CO	OV2	n-hexanoyl-l-valyl-n~1~-[(2r,3s,4s)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-n~5~,n~5~-dimethyl-l-glutamamide
O[C@H]1C[C@H](O)[C@@H]([C@@H](OCCNC(=O)C(F)(F)F)[C@@H]1O)C(O)=O	OV3	(1~{s},2~{r},3~{r},4~{s},6~{s})-3,4,6-tris(oxidanyl)-2-[2-[2,2,2-tris(fluoranyl)ethanoylamino]ethoxy]cyclohexane-1-carboxylic acid
CN(C)c1ccc(cc1)N(Cc2ccccc2)C(=O)Cn3nnc4ccccc34	OV4	2-(1h-benzotriazol-1-yl)-n-benzyl-n-[4-(dimethylamino)phenyl]acetamide
CCNC(=O)c1ccc(Nc2cc(nc3C=NC(=O)c23)c4c(F)cccc4Cl)nc1	OV5	6-{[(2m)-2-(2-chloro-6-fluorophenyl)-5-oxo-5h-pyrrolo[3,4-b]pyridin-4-yl]amino}-n-ethylpyridine-3-carboxamide
CCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(C)nn3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O	OV6	~{n}-[(2~{r},3~{r},4~{r},5~{s},6~{r})-6-(hydroxymethyl)-5-[(2~{s},3~{r},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-4-[(1-methyl-1,2,3-triazol-4-yl)methoxy]-3,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide
N[C@H](SCC(O)=O)C(O)=O	OV7	(2r)-amino[(carboxymethyl)sulfanyl]acetic acid
CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CN)nn2)[C@H](O)[C@@H]1O	OV8	[(2~{r},3~{s},4~{s},5~{r})-5-[3-[4-(aminomethyl)-1,2,3-triazol-1-yl]propyl]-3,4-bis(oxidanyl)oxan-2-yl]methyl ~{n}-[(2~{s})-2-azanyl-4-methyl-pentanoyl]sulfamate
NC1=Nc2nc(cnc2C(=O)N1)C(O)=O	OV9	2-azanyl-4-oxidanylidene-3~{h}-pteridine-7-carboxylic acid
CO[C@@H]1C(=O)CC[C@@](C)(O)[C@@]1(O)[C@@]2(C)O[C@@H]2CC=C(C)C	OVA	3,4-dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone
CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(nn2)c3ccc(OC(F)(F)F)cc3)[C@H](O)[C@@H]1O	OVB	[(2~{r},3~{s},4~{s},5~{r})-3,4-bis(oxidanyl)-5-[3-[4-[4-(trifluoromethyloxy)phenyl]-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{n}-[(2~{s})-2-azanyl-4-methyl-pentanoyl]sulfamate
COc1ccc(Nc2nc(nc3C=NC(=O)c23)c4c(F)cccc4F)cc1	OVC	2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5h-pyrrolo[3,4-d]pyrimidin-5-one
CCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3c[nH]nn3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O	OVD	~{n}-[(2~{r},3~{r},4~{r},5~{s},6~{r})-6-(hydroxymethyl)-5-[(2~{s},3~{r},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(1~{h}-1,2,3-triazol-4-ylmethoxy)oxan-2-yl]oxy-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P](O)(S)=O	OVE	2'-o-(sulfidophosphinato)adenosine
CN(C)c1ccc(cc1)N(Cc2cccc(Cl)c2)C(=O)Cn3nnc4ccccc34	OVF	2-(1h-benzotriazol-1-yl)-n-[(3-chlorophenyl)methyl]-n-[4-(dimethylamino)phenyl]acetamide
CCCCOc1ccc2c(CC(O)=O)coc2c1	OVG	(6-butoxy-1-benzofuran-3-yl)acetic acid
CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(nn2)c3ccccc3)[C@H](O)[C@@H]1O	OVH	[(2~{r},3~{s},4~{s},5~{r})-3,4-bis(oxidanyl)-5-[3-(4-phenyl-1,2,3-triazol-1-yl)propyl]oxan-2-yl]methyl ~{n}-[(2~{s})-2-azanyl-4-methyl-pentanoyl]sulfamate
CCNC(=O)Cc1ccc(Nc2nc(nc3C=NC(=O)c23)c4c(F)cccc4F)cc1	OVI	2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5h-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-n-ethylacetamide
COc1ccc(Nc2ccc3c(CC(O)=O)coc3c2)cc1	OVJ	{6-[(4-methoxyphenyl)amino]-1-benzofuran-3-yl}acetic acid
CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@@H](CCn2nnc(n2)c3ccccc3)[C@H](O)[C@@H]1O	OVK	[(2~{r},3~{s},4~{r},5~{s})-3,4-bis(oxidanyl)-5-[2-(5-phenyl-1,2,3,4-tetrazol-2-yl)ethyl]oxolan-2-yl]methyl ~{n}-[(2~{s})-2-azanyl-4-methyl-pentanoyl]sulfamate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN4CC#Cc5nc6c(N)ncnc6n5[C@@H]7O[C@H](CNC(=O)NCCCNC(=O)C4)[C@@H](O)[C@H]7O)[C@@H](O)[C@H]3O	OVL	(1~{r},25~{r},26~{s},27~{r})-14-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-26,27-bis(oxidanyl)-28-oxa-2,4,6,9,14,17,21,23-octazatetracyclo[23.2.1.0^{2,10}.0^{3,8}]octacosa-3(8),4,6,9-tetraen-11-yne-16,22-dione
COc1cccc(c1)C(O)=O	OVM	3-methoxybenzoic acid
CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CCCCO)nn2)[C@H](O)[C@@H]1O	OVN	[(2~{r},3~{s},4~{s},5~{r})-3,4-bis(oxidanyl)-5-[3-[4-(4-oxidanylbutyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{n}-[(2~{s})-2-azanyl-4-methyl-pentanoyl]sulfamate
Nc1occ(n1)c2ccc(Cc3ccccc3)cc2	OVO	4-[4-(phenylmethyl)phenyl]-1,3-oxazol-2-amine
CSc1cccc(c1)C(O)=O	OVP	3-(methylsulfanyl)benzoic acid
CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(nn2)c3cccnc3)[C@H](O)[C@@H]1O	OVQ	[(2~{r},3~{s},4~{s},5~{r})-3,4-bis(oxidanyl)-5-[3-(4-pyridin-3-yl-1,2,3-triazol-1-yl)propyl]oxan-2-yl]methyl ~{n}-[(2~{s})-2-azanyl-4-methyl-pentanoyl]sulfamate
CN1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3	OVR	(1r,3s,5r,6s)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2s)-3-hydroxy-2-phenylpropanoate
OC(=O)Cc1coc2cc(Oc3ccccc3)ccc12	OVS	(6-phenoxy-1-benzofuran-3-yl)acetic acid
CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CCc3ccccc3)nn2)[C@H](O)[C@@H]1O	OVT	[(2~{r},3~{s},4~{s},5~{r})-3,4-bis(oxidanyl)-5-[3-[4-(2-phenylethyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{n}-[(2~{s})-2-azanyl-4-methyl-pentanoyl]sulfamate
O[C@@H]1C[C@@](O)([C@H]2O[C@H]2[C@H]1O)C(O)=O	OVU	(1~{s},2~{r},4~{r},5~{s},6~{s})-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
Cc1cccc(c1)C(O)=O	OVV	3-methylbenzoic acid
CCCCCCCCc1cn(CCC[C@@H]2CO[C@H](CO[S](=O)(=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H]2O)nn1	OVW	[(2~{r},3~{s},4~{s},5~{r})-5-[3-(4-octyl-1,2,3-triazol-1-yl)propyl]-3,4-bis(oxidanyl)oxan-2-yl]methyl ~{n}-[(2~{s})-2-azanyl-4-methyl-pentanoyl]sulfamate
Clc1cccc(c1)N2CCN(CC2=O)C(=O)c3cncc4ccccc34	OVX	1-(3-chlorophenyl)-4-(isoquinoline-4-carbonyl)piperazin-2-one
CC(=O)N[C@H]([C@@H](O)C\C(=N/O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO	OVY	(2e,4s,5r,6r,7s,8r)-5-(acetylamino)-4,6,7,8,9-pentahydroxy-2-(hydroxyimino)nonanoic acid (non-preferred name)
CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CNCc3ccccc3)nn2)[C@H](O)[C@@H]1O	OVZ	[(2~{r},3~{s},4~{s},5~{r})-3,4-bis(oxidanyl)-5-[3-[4-[[(phenylmethyl)amino]methyl]-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{n}-[(2~{s})-2-azanyl-4-methyl-pentanoyl]sulfamate
CN1[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4	OW0	(1r,2r,4s,5s,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-yl (2s)-3-hydroxy-2-phenylpropanoate
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=C)C2(C)C	OW1	nirmatrelvir (reacted form)
CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CNC(=O)NCc3ccccc3)nn2)[C@H](O)[C@@H]1O	OW2	[(2~{r},3~{s},4~{s},5~{r})-3,4-bis(oxidanyl)-5-[3-[4-[[(phenylmethyl)carbamoylamino]methyl]-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{n}-[(2~{s})-2-azanyl-4-methyl-pentanoyl]sulfamate
CNc1cccc(c1)C(O)=O	OW4	3-(methylamino)benzoic acid
CCCCCc1ccc(cc1)c2cn(CCC[C@@H]3CO[C@H](CO[S](=O)(=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H]3O)nn2	OW5	[(2~{r},3~{s},4~{s},5~{r})-3,4-bis(oxidanyl)-5-[3-[4-(4-pentylphenyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{n}-[(2~{s})-2-azanyl-4-methyl-pentanoyl]sulfamate
COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c2cc(C(O)=O)c3cc(\C=C\c4ccc(Cl)cc4)ccc3n2	OW6	6-[(e)-2-(4-chlorophenyl)ethenyl]-2-{[(2r)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid
CCOc1cccc(c1)C(O)=O	OW7	3-ethoxybenzoic acid
CNC(=O)c1n[nH]c2CCCc12	OW8	~{n}-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide
Cc1cccc(c1)C(=O)n2cc(C#N)c3cnccc23	OW9	1-(3-methylphenyl)carbonylpyrrolo[3,2-c]pyridine-3-carbonitrile
COC(=O)C[C@@H]1CN(C)C(=O)C1	OWA	methyl [(3r)-1-methyl-5-oxopyrrolidin-3-yl]acetate
CC(=O)Nc1cccc(Oc2cc(nc(n2)c3ccncc3)[C@@H]4CCCNC4)c1	OWB	~{n}-[3-[6-[(3~{r})-piperidin-3-yl]-2-pyridin-4-yl-pyrimidin-4-yl]oxyphenyl]ethanamide
Clc1cccc(c1)[C@@H]2CCCN(C2=O)c3cncc4ccccc34	OWC	(3s)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)piperidin-2-one
OC(=O)Cc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1	OWD	{4-[(6-chloroquinoxalin-2-yl)oxy]phenyl}acetic acid
N[C@H]([C@H](O)C(N)=O)C(O)=O	OWF	(3s)-3-hydroxy-d-asparagine
COc1ccc(cc1)[C@@H]2N(NCc3cc(OC)c(OC)cc23)C(=O)CCc4cc(Cc5cnc(N)nc5N)cc(OC)c4OC	OWG	3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1s)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydrophthalazin-2(1h)-yl]propan-1-one
CNC(=S)c1cccnc1	OWH	~{n}-methylpyridine-3-carbothioamide
CN(C)c1ccc(cc1)[S](=O)(=O)N2CCCN(CCCN(CC(=C)C2)[S](=O)(=O)c3ccc(C)cc3)CC4CCCCC4	OWI	4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-~{n},~{n}-dimethyl-aniline
COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3c5cc(C)cc(C)c5)c1OC	OWJ	(2e)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1s)-1-(3,5-dimethylphenyl)phthalazin-2(1h)-yl]prop-2-en-1-one
C[C++]1(CC[S](N)(=O)=O)[B]23B4B5B6[B]247[B-]38[B]679B%10[B]189[Co]5%10%11%12B%13[C++]%14(C[B]%11%15%16B%17B%18[B][B-]%14%18B%19[B]%15%17[B]%12%13%16%19)CC[S](N)(=O)=O	OWK	metala-carborane di-ethyl-sulfonamide
[nH]1ccnc1Nc2ccc(Nc3ccc(Nc4[nH]ccn4)cc3)cc2	OWL	n-1h-imidazol-2-yl-n'-[4-(1h-imidazol-2-ylamino)phenyl]benzene-1,4-diamine
COc1cc2C=NN([C@H](C3CC3)c2cc1OC)C(=O)\C=C\c4cc(Cc5cnc(N)nc5N)cc(OC)c4OC	OWM	(2e)-1-[(1r)-1-cyclopropyl-6,7-dimethoxyphthalazin-2(1h)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one
COC(=O)c1ccc2N(CCN(CC3CC3)c2c1)C(=O)C=C	OWN	methyl 4-(cyclopropylmethyl)-1-prop-2-enoyl-2,3-dihydroquinoxaline-6-carboxylate
Cn1nc(C)c(c1C)c2cccc(c2F)c3ccnc4nc[nH]c34	OWO	7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{h}-imidazo[4,5-b]pyridine
COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3NCc4ccccc4[C@@H]3Cc5ccccc5)c1OC	OWP	(2e)-1-[(1s)-1-benzylphthalazin-2(1h)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one
COc1ccc(cc1)n2nnc3cnc(N[C@@H]4CCN(C4)c5ccncc5)nc23	OWQ	3-(4-methoxyphenyl)-~{n}-[(3~{r})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3cc4ccccc4cc23	OWR	1-[2-deoxy-5-o-(dihydroxyphosphanyl)-beta-d-erythro-pentofuranosyl]-1h-naphtho[2,3-d]imidazole
COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3c5ccc(C)cc5)c1OC	OWS	(2e)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1s)-1-(4-methylphenyl)phthalazin-2(1h)-yl]prop-2-en-1-one
CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)COCCOCCn4cc(CNC(=O)[C@H](CCCCNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(O)c6O)nn4)c(F)c2	OWT	~{n}-[(5~{s})-6-azanyl-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN4CC#Cc5nc6c(N)ncnc6n5[C@@H]7O[C@H](CN[S](=O)(=O)CCNC(=O)C4)[C@@H](O)[C@H]7O)[C@@H](O)[C@H]3O	OWU	(1~{r},23~{r},24~{s},25~{r})-14-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-20,20-bis(oxidanylidene)-26-oxa-20$l^{6}-thia-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3,5,7,9-tetraen-11-yn-16-one
CCC(CC)[C@@H]1N(NCc2ccccc12)C(=O)/C=C/c3cc(Cc4cnc(N)nc4N)cc(OC)c3OC	OWV	(2e)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1s)-1-(pentan-3-yl)-3,4-dihydrophthalazin-2(1h)-yl]prop-2-en-1-one
C[C@H](C#Cc1cccc(c1)C(=O)NCC[C@@H](c2ccccc2)c3ccc(OC(F)(F)F)cc3)N(O)C(N)=O	OWW	3-[(3~{r})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{n}-[(3~{s})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide
Clc1cccc(CC(=O)Nc2cncc3NCCCc23)c1	OWX	2-(3-chlorophenyl)-n-(1,2,3,4-tetrahydro-1,7-naphthyridin-5-yl)acetamide
CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2C[C@@H](C)N(C[C@@H]2C)Cc3ccccc3)c4cccc(O)c4	OWY	4-[(r)-[(2s,5r)-4-benzyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphenyl)methyl]-n,n-diethylbenzamide
C[C@H]1CO[C@@H](CN1)c2ccccc2Cl	OWZ	(2~{r},5~{s})-2-(2-chlorophenyl)-5-methyl-morpholine
[O]	OX	bound oxygen
Clc1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(c4)C#C)C3)N5CCN=C25)cc1	OX0	(10r)-4-[(4-chlorophenyl)methyl]-7-[(3-ethynylphenyl)methyl]-2,4,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(1h)-one
C[C@@]12OO[C@@](CCC(O)=O)(c3ccccc13)c4ccccc24	OX1	[2'-carboxylethyl]-10-methyl-anthracene endoperoxide
Cc1oc(nn1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	OX2	(1r)-1,5-anhydro-1-(5-methyl-1,3,4-oxadiazol-2-yl)-d-glucitol
Oc1ccc(cc1)\C=N\OC(=O)C2CCCCC2	OX3	4-hydroxybenzaldehyde o-(cyclohexylcarbonyl)oxime
Oc1ccc(\C=N\OC(=O)C2CCCCC2)cc1F	OX4	3-fluoro-4-hydroxybenzaldehyde o-(cyclohexylcarbonyl)oxime
CC(C)(C)CC(=O)O/N=C/c1ccc(O)cc1	OX5	4-hydroxybenzaldehyde o-(3,3-dimethylbutanoyl)oxime
CC(C)[C@@H](NC(=O)OC(C)(C)C)c1ocnn1	OX6	tert-butyl [(1r)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate
CC(C)[C@H](NC(=O)OC(C)(C)C)c1ocnn1	OX7	tert-butyl [(1s)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate
ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O	OX8	1,12-bis(oxidanyl)-1,6,12,17-tetrazacyclodocosane-2,5,13,16-tetrone
Oc1c(I)cc(I)cc1C(=O)Nc2ccc(Oc3ccc(Cl)cc3)c(Cl)c2	OX9	~{n}-[3-chloranyl-4-(4-chloranylphenoxy)phenyl]-3,5-bis(iodanyl)-2-oxidanyl-benzamide
CC[O]	OXA	oxydimethylene group
C[C@H]1CO[C@@H](CN1CCC[S](N)(=O)=O)c2cc(C)ccc2C	OXB	3-[(2~{r},5~{s})-2-(2,5-dimethylphenyl)-5-methyl-morpholin-4-yl]propane-1-sulfonamide
OC(=O)C1NC(=O)NC(=O)N1	OXC	oxonic acid
OC(=O)C(O)=O	OXD	oxalic acid
Cc1ccccc1C	OXE	ortho-xylene
OCCOCCN1CCN(CC1)Cc2cccc(Oc3ccccc3)c2	OXF	2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol
NC1=NC2=NC(=O)N=C2C(=O)N1	OXG	8-oxoguanine
CCN1C=C(C(O)=O)C(=O)c2cc3OCOc3cc12	OXI	oxolinic acid
CNCc1cc(cc(c1)C(F)(F)F)C(F)(F)F	OXJ	1-[3,5-bis(trifluoromethyl)phenyl]-n-methylmethanamine
CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)=O	OXK	oxalyl-coenzyme a
[O-]C(=O)C([O-])=O	OXL	oxalate ion
NC(=O)C(O)=O	OXM	oxamic acid
CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1	OXN	oxtoxynol-10
[O]	OXO	oxo group
C\C=C/C(=O)C(O)=O	OXP	2-oxo-3-pentenoic acid
OC(=O)c1nonc1O	OXQ	4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid
CC(=C\CO)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C	OXR	4-oxoretinol
OC(=O)C[C@H](C(O)=O)C(=O)C(O)=O	OXS	2-oxalosuccinic acid
Cc1ncc(C[n+]2c(C)c(CCO[P@](O)(=O)O[P](O)(O)=O)sc2[C@H](O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[P](O)(O)=O)n4cnc5c(N)ncnc45)c(N)n1	OXT	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1r,11r,15s,17r)-19-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-1,11,15,17-tetrahydroxy-12,12-dimethyl-15,17-dioxido-6,10-dioxo-14,16,18-trioxa-2-thia-5,9-diaza-15,17-diphosphanonadec-1-yl}-5-(2-{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium 
NCCBr	OXU	2-bromanylethanamine
CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n]1c(Cc2cc[n](C)c3ccccc23)sc4ccccc14	OXV	~{n}-[2-[2-[2-[2-[2-[2-[(1-methylquinolin-4-yl)methyl]-1,3-benzothiazol-3-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CN1CCC(CC1)n2cc(Nc3ncc4nnn(c5ccc(F)cc5C#N)c4n3)cn2	OXW	5-fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile
N[C@@H](CC(=O)OC(=O)C([O-])=O)C(O)=O	OXX	oxalyl-aspartyl anhydride
O=O	OXY	oxygen molecule
OC[C@H]1ONC[C@@H](O)[C@@H]1O	OXZ	tetrahydrooxazine
CCC[C@H](C(=O)Nc1ccc(cc1)[S](N)(=O)=O)C(C)(C)C	OY0	(2s)-2-tert-butyl-n-(4-sulfamoylphenyl)pentanamide
CCN1CCN(C(=O)CC)c2ccc(cc12)C(=O)OC	OY2	methyl 4-ethyl-1-propanoyl-2,3-dihydroquinoxaline-6-carboxylate
CC1=C([O-])\C(=C/[NH+]=C(Cc2cccc(Br)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O	OY3	(4z)-4-({[(1e)-2-(3-bromophenyl)-1-carboxyethylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate
CC(=O)NCCSc1nonc1/C(N[C@H]2Cc3ccc(F)cc23)=N/O	OY4	n-{2-[(4-{n-[(7s)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-n'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide
N[S](=O)(=O)CC[C++]123[C+]45[B]678[B]149[B]6%10%11[B]7%12%13[B]58%14[B]%12%15%16[B]%10%13%17[B]29%11[B]3%15%17[Co]%14%16%18%19[B]%20%21%22[C+]%23%24[B]%20%25%26[B]%23%27%28[B]%25%29%30[B]%21%26%31[B]%29%32%33[B]%27%30%34[B]%18%32([B]%19%22%31%33)[C++]%24%28%34CC[S](N)(=O)=O	OY5	ca ix mimic
COc1ccccc1NC(=O)c2ccc(NC(=O)N(CCC3=Nc4ccccc4C(=O)N3)Cc5sccc5)cc2	OY6	~{n}-(2-methoxyphenyl)-4-[[2-(4-oxidanylidene-3~{h}-quinazolin-2-yl)ethyl-(thiophen-2-ylmethyl)carbamoyl]amino]benzamide
CC(=O)c1ccc(cc1)B(O)O	OY7	(4-ethanoylphenyl)boronic acid
N[S](=O)(=O)CC[C++]123[C+]45[B]678[B]149[B]6%10%11[B]7%12%13[B]58%14[B]%12%15%16[B]%10%13%17[B]29%11[B]3%15%17[Co]%14%16%18%19[B]%20%21%22[C+]%23%24[B]%20%25%26[B]%23%27%28[B]%25%29%30[B]%21%26%31[B]%29%32%33[B]%27%30%34[B]%18%32([B]%19%22%31%33)[C++]%24%28%34CC[S](N)(=O)=O	OY8	metala-carborane di-ethyl-sulfonamide
Clc1ccc(CN2C=NC3=C(CN(CC3)Cc4cccc(c4)C#N)C2=O)cc1	OY9	3-({3-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4h)-yl}methyl)benzonitrile
CCCCCCCC=O	OYA	octanal
COc1ccc(cc1)n2nnc3cnc(N[C@H]4CC[C@H](N)CC4)nc23	OYB	~{n}4-[3-(4-methoxyphenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine
CCC=NC1=C(NCCCCCO)NC(=O)NC1=O	OYD	6-[(5-hydroxypentyl)amino]-5-[(e)-propylideneamino]pyrimidine-2,4(1h,3h)-dione
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5c[n+](Cc6ccccc6)c7C(=O)N=C(N)Nc57)[C@@H](O)[C@H]3O	OYE	bn7gpppg mrna 5' cap analog
Clc1ccc2OCC[C@@H](C(=O)Nc3cncc4cnccc34)c2c1	OYF	(4r)-6-chloro-n-(2,7-naphthyridin-4-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
CC(=O)/C=C/C1=C(C)NC(=O)NC1=O	OYG	6-methyl-5-[(1e)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1h,3h)-dione
OC(=O)c1ccc(Nc2n3ccc(cc3nc2c4ccccc4)c5ccccc5)cc1C(O)=O	OYH	4-{[(4s)-2,7-diphenylimidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid
CN(CCS)C(=O)c1ccc(C=O)c(F)c1	OYI	3-fluoranyl-4-methanoyl-~{n}-methyl-~{n}-(2-sulfanylethyl)benzamide
C[S](=O)(=O)N1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)c(F)c4	OYJ	(3r,4r)-1-methanesulfonyl-pyrrolidine-3,4-dicarboxylic acid 3-[(4-chloro-3-fluoro-phenyl)-amide] 4-{[2-fluoro-4-(2-oxo-2h-pyridin-1-yl)-phenyl]-amide}
CNc1ncnc2n(C)cnc12	OYK	~{n},9-dimethylpurin-6-amine
CCn1cnc(C[C@H](N)C(O)=O)c1	OYL	1-ethyl-l-histidine
CNc1nc(Cl)nc2[nH]cnc12	OYN	2-chloranyl-~{n}-methyl-9~{h}-purin-6-amine
CC1(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O1	OYO	(3~{a}~{s},5~{r},6~{r},6~{a}~{s})-5-(hydroxymethyl)-2,2-dimethyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CCCCCCCCCCC#CCOCc1ccc(CCC(O)=O)cc1	OYP	3-{4-[(tridec-2-yn-1-yloxy)methyl]phenyl}propanoic acid
CC[C@H](C)CCC(=O)Nc1ccc(cc1)[S](N)(=O)=O	OYQ	(4s)-4-methyl-n-(4-sulfamoylphenyl)hexanamide
OC(=O)c1ccc(Nc2n3ccc(cc3nc2c4ccc(CCOCc5ccc(cc5)c6ccccn6)cc4)c7ccccc7)cc1C(O)=O	OYR	4-({(4r)-7-phenyl-2-[4-(2-{[4-(pyridin-2-yl)phenyl]methoxy}ethyl)phenyl]imidazo[1,2-a]pyridin-3-yl}amino)benzene-1,2-dicarboxylic acid
N[S](=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1	OYS	2-phenyl-n-(4-sulfamoylphenyl)acetamide
CNc1ncnc2n(cnc12)C3CC3	OYT	9-cyclopropyl-~{n}-methyl-purin-6-amine
CC(C)(C)OC(=O)NCCO	OYU	~{tert}-butyl ~{n}-(2-hydroxyethyl)carbamate
CC(=O)/C=C/C1=C(CC[C@H](O)[C@H](O)[C@H](O)CO)NC(=O)NC1=O	OYV	1,2-dideoxy-1-{2,6-dioxo-5-[(1e)-3-oxobut-1-en-1-yl]-1,2,3,6-tetrahydropyrimidin-4-yl}-d-ribo-hexitol
NC1=Nc2n(cnc2C(=O)N1)C3OC(CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5c[n+](Cc6ccc(Cl)cc6)c7C(=O)NC(=Nc57)N)C(O)C3O	OYW	4-cl-bn7gpppg mrna 5' cap analog
O=C(Cc1cncc2ccccc12)N(CCC3CCCCC3)Cc4sccc4	OYX	n-(2-cyclohexylethyl)-2-(isoquinolin-4-yl)-n-[(thiophen-2-yl)methyl]acetamide
CCOc1ccccc1c2ccc(cc2)c3nc4CN=CCc4c(N[C@H](C)C(O)=O)c3C#N	OYZ	(2~{r})-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-5,8-dihydro-1,7-naphthyridin-4-yl]amino]propanoic acid
CC[C@@H](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)B(O)O	OZ0	3-({[(1s)-1-boronopropyl]sulfamoyl}methyl)benzoic acid
NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CCCCCCO)cc13	OZ1	4-amino-n-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(6-hydroxyhexyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@@H](O)CO)OC(=O)CCCC\C=C/CCCCCC	OZ2	(2r)-3-{[(r)-{[(2s)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-[(6z)-tridec-6-enoyloxy]propyl (9z)-octadec-9-enoate
NCc1ccc2C(=[NH+]Cc2c1)N	OZ3	5-(aminomethyl)-3~{h}-isoindol-2-ium-1-amine
C[C@H]1CCN2C[C@]34Cc5c([nH]c6c5ccc7OC(C)(C)C=Cc67)C(C)(C)[C@@H]3C[C@]12C(=O)N4	OZ4	(7as,12s,12ar,13as)-3,3,12,14,14-pentamethyl-3,7,11,12,13,13a,14,15-octahydro-8h,10h-7a,12a-(epiminomethano)indolizino[6,7-h]pyrano[3,2-a]carbazol-16-one
CC[C@@H](Nc1c2ccncc2nc(c3ccc(cc3)c4cccc(C)c4F)c1C#N)C(O)=O	OZ5	(2~{r})-2-[[3-cyano-2-[4-(2-fluoranyl-3-methyl-phenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O)C2(C)C)C(C)(C)C	OZ6	(1r,2s,5s)-3-[(2s)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-n-[(2s)-1-oxidanylidene-3-[(3s)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
C[C@H]1CCN2C[C@]34Cc5c([nH]c6c7OC=CC(C)(C)Oc7ccc56)C(C)(C)[C@@H]3C[C@]12C(=O)N4	OZ7	(8as,13s,13ar,14as)-4,4,13,15,15-pentamethyl-12,13,14,14a,15,16-hexahydro-4h,8h,9h,11h-8a,13a-(epiminomethano)[1,4]dioxepino[2,3-a]indolizino[6,7-h]carbazol-17-one
O=C1NC(=CC(=C1)N2CCOCC2)N3CCC[C@@H]3Cc4ccccc4	OZ8	4-morpholin-4-yl-6-[(2~{r})-2-(phenylmethyl)pyrrolidin-1-yl]-1~{h}-pyridin-2-one
CC[C@H](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)B(O)O	OZ9	3-({[(1r)-1-boronopropyl]sulfamoyl}methyl)benzoic acid
CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c6ccc(Br)cc6[nH]c15)NC4=O	OZA	(5as,12as,13as)-9-bromo-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1h,5h,6h-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
CC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N2CC3(C[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C#N)SCCS3	OZB	(8s)-n-[(1s)-1-cyano-2-[(3s)-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2s)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
Clc1ccc(cc1)[C@@H]2CCCN(C2=O)c3cncc4ccccc34	OZC	(3s)-3-(4-chlorophenyl)-1-(isoquinolin-4-yl)piperidin-2-one
CC(=O)C=NC1=C(NCCO)NC(=O)NC1=O	OZD	6-[(2-hydroxyethyl)amino]-5-[(e)-(2-oxopropylidene)amino]pyrimidine-2,4(1h,3h)-dione
CC(C)C[C@H](NC(=O)CN[P](O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(O)=O	OZE	(((r)-1-(((benzyloxy)carbonyl)amino)-2-phenylethyl)oxidophosphoryl)glycyl-l-leucinate
CC[C@@H](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)B(O)O[P](O)(O)=O	OZF	3-[(4s)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid
COc1cccc(Oc2ccc3c(CC(O)=O)coc3c2)c1	OZG	[6-(3-methoxyphenoxy)-1-benzofuran-3-yl]acetic acid
CC(C)C[C@H](NC(=O)CN[P](O)(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(O)=O	OZH	(2~{s})-4-methyl-2-[2-[[oxidanyl-[(1~{s})-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]ethanoylamino]pentanoic acid
ClCC(=O)N1CCN([C@@H](C1)C(=O)NCc2sccc2)c3ccc(Cl)c(Cl)c3	OZI	(2~{s})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{n}-(thiophen-2-ylmethyl)piperazine-2-carboxamide
Nc1nc(N)c2c([nH]c(c3cccc(C=O)c3)c2C#N)n1	OZJ	2,4-diamino-6-(3-formylphenyl)-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CC(C)(N)CC(=O)N[C@@H]1COc2ccccc2N(Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)C1=O	OZK	3-azanyl-3-methyl-~{n}-[(3~{r})-4-oxidanylidene-5-[[4-[2-(1~{h}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]butanamide
CC(C)(C)NC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)SCCS2)C(C)(C)C	OZL	(8~{s})-7-[(2~{s})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{n}-[(1~{s})-1-cyano-2-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
OC(=O)Cc1coc2cc(Cc3ccccc3)ccc12	OZM	(6-benzyl-1-benzofuran-3-yl)acetic acid
CN(C)C(=O)CN1CCC(CC1)n2nc(C)c(Nc3ncc(Cl)c(n3)c4cnn5ccccc45)c2C	OZN	2-[4-[4-[[(6z)-5-chloranyl-6-pyrazolo[1,5-a]pyridin-3-ylidene-1h-pyrimidin-2-yl]amino]-3,5-dimethyl-pyrazol-1-yl]piperidin-1-yl]-n,n-dimethyl-ethanamide
CC[C@H](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)B(O)O[P](O)(O)=O	OZO	3-[(4r)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid
N[C@@H](CCN(CCCc1cccc(c1)C(N)=O)C[C@H]2O[C@@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O	OZP	9-(5-{[(3s)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)propyl]amino}-5-deoxy-alpha-d-ribofuranosyl)-9h-purin-6-amine
CCc1cccc(CC)c1N[S](=O)(=O)c2ccc(cc2C)c3occ(c3)C(O)=O	OZQ	5-[4-[(2,6-diethylphenyl)sulfamoyl]-3-methyl-phenyl]furan-3-carboxylic acid
O[C@H]1CO[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)[N+]([O-])=O)[C@H]1O	OZR	n-[(e)-3-[(2r,3s,4s)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1\C=C\CNC(=O)c2cc(cc(O)c2O)[N+]([O-])=O)n3cnc(c3)C(F)(F)F	OZS	n-[(e)-3-[(2r,3s,4r,5r)-3,4-dihydroxy-5-[4-(trifluoromethyl)imidazol-1-yl]oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
C[C@H]1OC(=O)N[C@@H]1C(O)=O	OZT	(4s,5r)-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CCC(=O)Nc1cccnc1	OZU	~{n}-pyridin-3-ylpropanamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P]4(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O4)[C@@H](O)[C@H]3O	OZV	5'-o-[(r)-hydroxy{[(4r,8s)-4,6,8-trihydroxy-2,4,6,8-tetraoxo-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocan-2-yl]oxy}phosphoryl]adenosine
N[C@@H](Cc1ccc(NNc2ccccc2)cc1)C(O)=O	OZW	phenylhydrazinyl phenylalanine
Clc1cccc(CC(=O)Nc2cncc3ccccc23)n1	OZX	2-(6-chloropyridin-2-yl)-n-(isoquinolin-4-yl)acetamide
Cc1ncc(CO[P](O)(O)=O)c(CNC[C@H]2O[C@H](O[C@H]3[C@@H](O)[C@@H](O[C@@H]3CO)O[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@H]5O[C@H](CN)[C@@H](O)[C@H](O)[C@H]5N)[C@H](N)[C@@H](O)[C@@H]2O)c1O	OZY	(1r,2r,3s,4r,6s)-4,6-diamino-2-[(3-o-{2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-d-glucopyranosyl}-beta-d-ribofuranosyl)oxy]-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-d-glucopyranoside
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1\C=C\CNC(=O)c2cc(cc(O)c2O)[N+]([O-])=O)N3C=CC(=O)C=C3	OZZ	n-[(e)-3-[(2r,3s,4r,5r)-3,4-dihydroxy-5-(4-oxopyridin-1-yl)oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)N4CCCNC4=Nc23	P	2'-deoxy-n1,n2-propano guanosine monophosphate
Cc1ncc(CO[P](O)(O)=O)c(\C=N\OCC[C@H](N)C(O)=O)c1O	P00	(2s)-2-azanyl-4-[(e)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxy-butanoic acid
CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1	P01	2-({6-[(3-chlorophenyl)amino]-9-isopropyl-9h-purin-2-yl}amino)-3-methylbutan-1-ol
CCN(C)[S](=O)(=O)Nc1cccc(c1F)c2nc(sc2c3ccnc(N)n3)C(C)(C)C	P02	n'-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-n-ethyl-n-methylsulfuric diamide
OCCOCCCOCCCOCCO	P03	2-[3-[3-(2-hydroxyethoxy)propoxy]propoxy]ethanol
O=C1CCCCc2cnn3c(NC4CC4)nc(Nc5cccc(N1)c5)nc23	P04	19-(cyclopropylamino)-4,6,7,15-tetrahydro-5h-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9h)-one
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccncc3	P05	d-phenylalanyl-n-(pyridin-4-ylmethyl)-l-prolinamide
CC(C)(C)c1sc(c2ccnc(N)n2)c(n1)c3cccc(N[S](=O)(=O)c4c(F)cccc4F)c3F	P06	dabrafenib
CCn1nnc2c3ccccc3c4n(CC)nnc4c5ccccc5c12	P07	1,8-diethyl-1,8-dihydrodibenzo[3,4:7,8][1,2,3]triazolo[4',5':5,6]cycloocta[1,2-d][1,2,3]triazole
C[C@H](Nc1ccccc1)c2cc(C)cc3C(=O)C=C(Oc23)N4CCOCC4	P08	pik-108
Cc1ccc(Oc2ccc(NC(=O)c3ccccc3C(O)=O)cc2)cc1C	P09	2-{[4-(3,4-dimethylphenoxy)phenyl]carbamoyl}benzoic acid
N[C@H](CCCCC(O)=O)C(O)=O	P0A	(2r)-2-aminoheptanedioic acid
CN(CC1=CC(=O)NC(=O)N1)Cc2c(F)cccc2Cl	P0B	6-[[(2-chloranyl-6-fluoranyl-phenyl)methyl-methyl-amino]methyl]-1~{h}-pyrimidine-2,4-dione
CC1=CC2=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)N=C2N1	P0C	6-methyl-3-(beta-d-ribofuranosyl)-3,7-dihydro-2h-pyrrolo[2,3-d]pyrimidin-2-one
C[C@H](N)[P@](=O)(C[C@@H](Cc1ccccc1)C(O)=O)O[P](O)(O)=O	P0D	(2s)-3-[(s)-[(1r)-1-aminoethyl](phosphonooxy)phosphoryl]-2-benzylpropanoic acid
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO[P@@](O)(=O)OCCO)OC(=O)CCCCCCC\C=C/CCCCCC	P0E	phosphatidyl ethanol
Oc1cccc(c1)c2[nH]c(NCc3c(F)cccc3Cl)nn2	P0F	3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4h-1,2,4-triazol-3-yl)phenol
Cc1ccccc1CC(C)(C)NC[C@H](O)c2ccc(O)c3NC(=O)COc23	P0G	8-[(1r)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2h-1,4-benzoxazin-3(4h)-one
OC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc2ccccc2	P0H	n-[(benzyloxy)carbonyl]glycyl-l-proline
O=C(Nc1ccccc1)N2CCN(CC2)C(=O)c3cccc(OCCC4CCCCC4)c3	P0I	4-[3-(2-cyclohexylethoxy)benzoyl]-n-phenylpiperazine-1-carboxamide
O[P]1(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O1	P0J	2,4,6,8-tetrahydroxy-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocane-2,4,6,8-tetrone
CN(CC1=NC(=O)NC(=O)C1)Cc2occc2	P0K	6-[[furan-2-ylmethyl(methyl)amino]methyl]-5~{h}-pyrimidine-2,4-dione
CC(C)C[C@H](N)[P](O)(=O)O[C@@H](Cc1ccccc1)C(O)=O	P0L	(2s)-2-{[(s)-[(1r)-1-amino-3-methylbutyl](hydroxy)phosphoryl]oxy}-3-phenylpropanoic acid
N[C@@H](CC1=CC(=O)Oc2cc(O)ccc12)C(O)=O	P0M	(2~{s})-2-azanyl-3-(7-oxidanyl-2-oxidanylidene-chromen-4-yl)propanoic acid
CC1(C)CO[C@@H](CN1)c2ccccc2Cl	P0N	(2~{r})-2-(2-chlorophenyl)-5,5-dimethyl-morpholine
CC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C	P0O	(1r,2s,5s)-3-[(2s)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-n-[(2s)-5-oxidanylidene-1-[(3s)-2-oxidanylidenepyrrolidin-3-yl]hex-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Cc1ncc(CO[P](O)(O)=O)c(C(O)O)c1O	P0P	[4-(dihydroxymethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate
C[C@H]1NC(C)(C)CO[C@@H]1c2cccc(Cl)c2	P0Q	(2~{r},3~{r})-2-(3-chlorophenyl)-3,5,5-trimethyl-morpholine
O[P]1(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O1	P0S	2,4,6,8,10,12-hexahydroxy-2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~,10lambda~5~,12lambda~5~-cyclohexaphosphoxane-2,4,6,8,10,12-hexone
CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1	P0T	cannabidiol
COc1cc2C=CN(C)C(=O)[C@H](C)c2cc1OC	P0U	(1~{r})-7,8-dimethoxy-1,3-dimethyl-1~{h}-3-benzazepin-2-one
N[C@H](CCN(CC#Cc1cccc(c1)C(N)=O)C[C@H]2O[C@@H]([C@@H](O)[C@H]2O)n3cnc4c(N)ncnc34)C(O)=O	P0V	9-(5-{[(3r)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)prop-2-yn-1-yl]amino}-5-deoxy-alpha-d-lyxofuranosyl)-9h-purin-6-amine
CN(CC1=CC(=O)NC(=O)N1)Cc2ccn(n2)c3ccccc3	P0W	6-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]-1~{h}-pyrimidine-2,4-dione
Clc1cccc(c1)N2CCN(CC2=O)C(=O)C3=CC(=O)Nc4ccccc34	P0X	4-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]quinolin-2(1h)-one
N[C@@H](Cc1ccccc1)[C@H](O)CN2CC[C@H](C[C@H]2C(O)=O)SCc3cccnc3	P0Y	(2s,4r)-1-[(2r,3s)-3-amino-2-hydroxy-4-phenylbutyl]-4-[(pyridin-3-ylmethyl)sulfanyl]piperidine-2-carboxylic acid
CNC(=O)NC(=O)CCN1C[C@H](OCC1(C)C)c2ccccc2	P0Z	3-[(2~{r})-5,5-dimethyl-2-phenyl-morpholin-4-yl]-~{n}-(methylcarbamoyl)propanamide
OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3cccnc3	P10	[1-(3-hydroxy-2-oxo-1-phenethyl-propylcarbamoyl)2-phenyl-ethyl]-carbamic acid pyridin-4-ylmethyl ester
Cn1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)NCCC(=O)Nc3cn(C)c(n3)C(=O)NCCC(=O)Nc4cn(C)c(n4)C(=O)Nc5cn(C)c(c5)C(=O)NCCC(=O)NCCC[NH+](C)C	P11	imidazole-pyrrole-beta alanine-imidazole-beta alanine-imidazole-pyrrole-beta alanine-dimethylamino propylamide
COc1ccc(OCCC[NH3+])c(C[NH+]2CCN(CC2)C(N)=N)c1	P12	4-[amino(imino)methyl]-1-[2-(3-ammoniopropoxy)-5-methoxybenzyl]piperazin-1-ium
NCCCOc1ccc(cc1CNCCN2CCNCC2)c3ccc4[nH]ccc4c3	P13	n-[2-(3-aminopropoxy)-5-(1h-indol-5-yl)benzyl]-n-(2-piperazin-1-ylethyl)amine
COc1ccc(OCCNC(N)=[NH2+])c(CNCCCCNC(N)=[NH2+])c1	P14	n-[2-(2-{[(4-{[amino(imino)methyl]amino}butyl)amino]methyl}-4-methoxyphenoxy)ethyl]guanidine
COCCOCCOCCOCCOCCOCCO	P15	2,5,8,11,14,17-hexaoxanonadecan-19-ol
CN1C(=O)C(=Cc2cnc(Nc3cccc(CO)c3)nc12)c4c(Cl)cccc4Cl	P16	6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7(8h)-one
CSc1cccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)c1	P17	6-(2,6-dichloro-phenyl)-8-methyl-2-(3-methylsulfanyl-phenylamino)-8h-pyrido[2,3-d]pyrimidin-7-one
OCCC(=O)c1ccccc1	P18	3-hydroxy-1-phenylpropan-1-one
N(c1ccccc1)c2nc(Nc3ccccc3)n4nccc4n2	P19	n,n'-diphenylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	P1A	2,3,14,20,22-pentahydroxycholest-7-en-6-one
CCc1ccc(CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc1	P1B	(5r)-5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione
CC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O	P1C	deacetoxycephalosporin-c
OC[C@H]1O[C@H]([C@@H]2O[C@H](C[P](O)(O)=O)O[C@H]12)c3c[nH]c4C(=O)NC=Nc34	P1D	((2s,3as,4r,6s)-4-(hydroxymethyl)-6-(4-oxo-4,5-dihydro-3h-pyrrolo[3,2-d]pyrimidin-7-yl)-tetrahydrofuro[3,4-d][1,3]dioxo l-2-yl)methylphosphonic acid
CN[S](=O)(=O)c1ccc(Nc2ncc(c(N[C@@H]3CCC[C@H]3N(C)C)n2)C(F)(F)F)cc1	P1E	4-{[4-{[(1r,2r)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-n-methylbenzenesulfonamide
CCCCCCc1ccc(Oc2ccccc2N)c(O)c1	P1F	2-(2-azanylphenoxy)-5-hexyl-phenol
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@H]4O[C@@H](C[P](O)(O)=O)O[C@@H]34	P1G	((2r,4r,6r,6as)-4-(2-amino-6-oxo-1,6-dihydropurin-9-yl)-6-(hydroxymethyl)-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl)methylphosphonic acid
CCCc1cc(ccn1)C(=O)[C@H]2C=CN(C=C2C(N)=O)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O	P1H	{(2r,3s,4r,5r)-5-[(4s)-3-(aminocarbonyl)-4-(2-propylisonicotinoyl)pyridin-1(4h)-yl]-3,4-dihydroxytetrahydrofuran-2-yl}m ethyl [(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
OC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1	P1J	n-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alanine
OB(Cn1cc(CN[S](=O)(=O)CC(F)(F)F)nn1)O[P](O)(O)=O	P1K	phosphonooxy-[[4-[[2,2,2-tris(fluoranyl)ethylsulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl]borinic acid
CCCCCCCCCCCCCCCC(=O)SC[C@H](N)C(O)=O	P1L	s-palmitoyl-l-cysteine
CN1[C@@H]2CCC[C@H]1C[C@H](C2)Nc3ccccc3Br	P1M	(3-endo)-n-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC	P1O	1,2-didecanoyl-sn-glycero-3-phosphocholine
[O-]CCCO[P+]([O-])=O	P1P	3-{[oxido(oxo)phosphino]oxy}propan-1-olate
COCC(O)CN1C[C@H](OC[C@@H]1C)c2cccc(Cl)c2	P1Q	1-[(2~{r},5~{s})-2-(3-chlorophenyl)-5-methyl-morpholin-4-yl]-3-methoxy-propan-2-ol
c1cncnc1	P1R	pyrimidine
OCc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@@]3(O)COc2c1	P1S	(6ar,12ar)-3-(hydroxymethyl)-6h-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-6a(12ah)-ol
Cc1ncc(CO[P](O)(O)=O)c(CNC(=C)C(O)=O)c1O	P1T	2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]acrylic acid
OC(=O)c1oc(cc1)c2ccc(Cl)cc2	P1U	5-(4-chlorophenyl)furan-2-carboxylic acid
Cc1[nH]nc(CCCC[C@H](N)C(O)=O)n1	P1V	(2~{s})-2-azanyl-6-(5-methyl-1~{h}-1,2,4-triazol-3-yl)hexanoic acid
CC(C)=CCO	P1W	3-methylbut-2-en-1-ol
OC(=O)CNC(=O)c1ncc(cc1O)c2cn(CCCc3ccc(Cl)cc3)nn2	P1X	2-[[5-[1-[3-(4-chlorophenyl)propyl]-1,2,3-triazol-4-yl]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid
COc1ccc(Cc2nc(O)c(O)c(n2)C(O)=O)cc1Br	P1Y	2-(3-bromo-4-methoxybenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid
CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3	P1Z	4-butyl-1,2-diphenyl-pyrazolidine-3,5-dione
NC(=N)Nc1ccc(Cl)c(c1)[C@@H](CS)C(O)=O	P20	2-(5-{[amino(imino)methyl]amino}-2-chlorophenyl)-3-sulfanylpropanoic acid
COCCCN([C@H]1CCCN(CCc2ccccc2)C1)C(=O)c3ccc(Cl)cc3	P21	4-chloro-n-(3-methoxypropyl)-n-[(3s)-1-(2-phenylethyl)piperidin-3-yl]benzamide
CCO[P@@](O)(=O)O[P](O)(O)=O	P22	ethyl dihydrogen diphosphate
CCCO[P@](O)(=O)O[P](O)(O)=O	P23	propyl trihydrogen diphosphate
NCCCCNCCN	P24	1-(aminoethyl)amino-4-aminobutane
CCCCCO[P@](O)(=O)O[P](O)(O)=O	P25	pentyl trihydrogen diphosphate
CC1(C)CC(C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C(O)=O	P26	4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1h-inden-5-yl)-1,3-dioxolan-2-yl]benzoic acid
O[P](O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)(n3nnc4ccccc34)c5ccc(F)c(F)c5)cc1	P27	{[2-(1h-1,2,3-benzotriazol-1-yl)-2-(3,4-difluorophenyl)propane-1,3-diyl]bis[4,1-phenylene(difluoromethylene)]}bis(phosphonic acid)
CC(=O)N[C@@H](Cc1ccc(Oc2cc(c(O)c(c2)[N+]([O-])=O)[N+]([O-])=O)cc1)C(O)=O	P28	3',5'-dinitro-n-acetyl-l-thyronine
N#Cc1cnn2c(NCCc3[nH]cnc3)nc(Nc4ccccc4)nc12	P29	4-(2-(1h-imidazol-4-yl)ethylamino)-2-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
CC(=O)OC[C@H](CO[P](O)(O)=O)OC(C)=O	P2A	1,2-diethanoyl-sn-glycero-3-phosphate
Oc1cccc(c1)c2cc(Nc3cccnc3)nc(n2)N4CCOCC4	P2B	3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol
OOOc1c(Cl)cc(Nc2ccccc2C(O)=O)cc1Cl	P2C	2-[(3,5-dichloro-4-trioxidanylphenyl)amino]benzoic acid
CC(=O)CC(C)=O	P2D	pentane-2,4-dione
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O	P2E	(z)-7-[(1r,2r,3r)-3-hydroxy-2-[(e,3s)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid
CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c3cccc(OC)c3)N4CCCC[S]4(=O)=O	P2F	5-[1,1-bis(oxidanylidene)-1,2-thiazinan-2-yl]-n3-[(2s,3r)-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-butan-2-yl]-n1,n1-dipropyl-benzene-1,3-dicarboxamide
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@H]4O[C@@H](O[C@@H]34)[P](O)(O)=O	P2G	(2s,4r,6r,6as)-4-(2-amino-6-oxo-1,6-dihydropurin-9-yl)-6-(hydroxymethyl)-tetrahydrofuro[3,4-d][1,3]dioxol-2-ylphosphoni c acid
OC(C[n+]1cccc(c1)c2ccccc2)([P](O)(O)=O)[P](O)(O)=O	P2H	1-(2-hydroxy-2,2-diphosphonoethyl)-3-phenylpyridinium
CC(=O)OC[C@@H](CO[P]([O-])(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(C)=O	P2I	1,2-diacetoyl-sn-glycero-3-phosphoinositol
CCCCCN(CC[C@H](N)C(O)=O)C[C@@H]1O[C@@H]([C@H](O)[C@H]1O)n2cnc3c(N)ncnc23	P2J	9-(5-{[(3s)-3-amino-3-carboxypropyl](pentyl)amino}-5-deoxy-beta-l-arabinofuranosyl)-9h-purin-6-amine
OCCOCCOCCOCCOCCOCCO	P2K	polyethylene glycol peg2000
CN1CCC[C@H](C1)NC2=C(Cl)C(=O)N(C)N=C2	P2L	4-chlorol-2-methyl-5-[[(3~{r})-1-methylpiperidin-3-yl]amino]pyridazin-3-one
O=[S](=O)(NCc1ccccn1)c2cccc3ccccc23	P2M	n-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide
Oc1cc(O)c2C(=O)OCC/C=C/CCCCC(=O)Cc2c1Cl	P2N	(5z)-13-chloro-14,16-dihydroxy-3,4,7,8,9,10-hexahydro-1h-2-benzoxacyclotetradecine-1,11(12h)-dione
O=C1OCCN1CC#C	P2O	3-prop-2-yn-1-yl-1,3-oxazolidin-2-one
O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3nc(O)ncc23	P2P	n7-(5'-phospho-alpha-ribosyl)-2-hydroxypurine
N[C@@H](Cc1cc(N[C@H](C=O)\C=C\COc2ccccc2)c(O)cc1O)C(O)=O	P2Q	2-hydroxy-5-{[(1s,2e)-1-formyl-4-phenoxybut-2-en-1yl]amino}-l-tyrosine
Nc1ccc2ccc(CNC(=O)c3ccc4n(CCO)c5CCCCc5c4c3)cc2n1	P2R	n-[(2-aminoquinolin-7-yl)methyl]-9-(2-hydroxyethyl)-2,3,4,9-tetrahydro-1h-carbazole-6-carboxamide
CC[C@H](C[S](=O)(CC[C@H](N)C(O)=O)=N[P](O)(O)=O)C(O)=O	P2S	(2s)-2-amino-4-[[(2r)-2-carboxybutyl](phosphono)sulfonimidoyl]butanoic acid
CCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O	P2T	2'-o-propyl thymidine-5-monophosphate
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O	P2U	2'-deoxy-pseudouridine-5'monophosphate
CC(C)c1[nH]nc2c(NCc3ccccc3c4ccccc4)nc(SC5CCNCC5)nc12	P2V	~{n}-[(2-phenylphenyl)methyl]-5-piperidin-4-ylsulfanyl-3-propan-2-yl-2~{h}-pyrazolo[4,3-d]pyrimidin-7-amine
CC(C)n1nc(c2[nH]c3ccc(O)cc3c2)c4c(N)ncnc14	P2X	2-[4-amino-1-(propan-2-yl)-1h-pyrazolo[3,4-d]pyrimidin-3-yl]-1h-indol-5-ol
NC[C@@H]1CCCN1	P2Y	(2s)-pyrrolidin-2-ylmethylamine
CN(C)CCCN1c2ccccc2Sc3ccccc13	P2Z	promazine
CC(C)(C)c1onc(NC(=O)Nc2ccc(cc2)c3cn4c(sc5cc(OCCN6CCOCC6)ccc45)n3)c1	P30	1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-{7-[2-(morpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl}phenyl)urea
FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1	P31	5-[(5-chloro-1h-pyrrolo[2,3-b]pyridin-3-yl)methyl]-n-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine
CC(C)(C)NC[C@H](O)COc1cccc2N=C(Cc12)C#N	P32	cyanopindolol
OCCOCCOCCOCCOCCOCCOCCO	P33	3,6,9,12,15,18-hexaoxaicosane-1,20-diol
CN(C)CC(=O)Nc1ccc2NC(=O)c3ccccc3c2c1	P34	n~2~,n~2~-dimethyl-n~1~-(6-oxo-5,6-dihydrophenanthridin-2-yl)glycinamide
Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3ccc(NC4CCNCC4)cc3C2	P35	4-({5-[(piperidin-4-yl)amino]-1,3-dihydro-2h-isoindol-2-yl}sulfonyl)benzene-1,3-diol
BrC1=C(OCc2ccccc2)C=CN(Cc3ccccc3)C1=O	P36	1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1h)-one
CN1C(=O)C=C(Nc2cc(ccc2C)C(=O)NC3CC3)c4cnn(c5ccc(F)cc5F)c14	P37	n-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1h-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide
Cc1ccc(NC(=O)c2ccnc(c2)N3CCOCC3)cc1Nc4ncnn5cc(C(=O)NC(=C)c6ccccc6)c(C)c45	P38	5-methyl-4-[(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)amino]-n-(1-phenylethenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
C[C@H](NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(c4)N5CCOCC5)ccc3C)c2c1C)c6ccccc6	P39	5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbonyl]amino}phenyl)amino]-n-[(1s)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OC[C@H](O)CO[P]([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC	P3A	phosphatidylglycerol-phosphoglycerol
CC1=C(O)C(=C/N=C2C=C(C[C@@H](O)[C@@H]2O)C(O)=O)\C(=CN1)CO[P](O)(O)=O	P3B	(3e,4r,5r)-4,5-dihydroxy-3-{[(z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1h)-ylidene}methyl]imino}cyclohex-1-ene-1-carboxylic acid
Cl[Pt-](Cl)Cl	P3C	trichloroplatinate
Cc1ncc(CO[P](O)(O)=O)c(C=NCCCCCN)c1O	P3D	(4-{(e)-[(5-aminopentyl)imino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Cc1cccc(Cn2c[n+]([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)[C@@H](O)[C@H]3O)c7N=C(N)NC(=O)c27)c1	P3E	[[(2~{r},3~{s},4~{r},5~{r})-5-[2-azanyl-7-[(3-methylphenyl)methyl]-6-oxidanylidene-1~{h}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
Cc1ncc(CO[P](O)(O)=O)c(\C=N\NC(=O)CNC(=O)c2ccccc2C(F)(F)F)c1O	P3F	phosphoric acid mono-(5-hydroxy-6-methyl-4-{[2-(2-trifluoromethyl-benzoylamino)-acetyl]-hydrazonomethyl}-pyridin-3-ylmethyl)ester
CCOCCOCCOCCOCCOCC	P3G	3,6,9,12,15-pentaoxaheptadecane
CCCCCCCC\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCC)CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	P3H	[(2~{r})-1-nonanoyloxy-3-[oxidanyl-[(2~{r},3~{s},5~{r},6~{r})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (5~{z},8~{z})-heptadeca-5,8-dienoate
CN(C1=C(N)N(Cc2ccccc2Br)C(=O)NC1=O)[S](=O)(=O)c3ccccc3	P3I	n-(6-amino-1-(2-bromobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-n-methylbenzenesulfonamide
Nc1[nH]nc(c1)c2cccnc2	P3J	3-(pyridin-3-yl)-1h-pyrazol-5-amine
Oc1cccc(C#N)c1O	P3K	2,3-bis(oxidanyl)benzenecarbonitrile
Clc1ccc2OCC[C@@H](C(=O)N[C@@H]3CCNC(=O)C3)c2c1	P3L	(4r)-6-chloro-n-[(4r)-2-oxopiperidin-4-yl]-3,4-dihydro-2h-1-benzopyran-4-carboxamide
Cc1onc(c1)C(=O)N[C@@H](Cc2onc(n2)C(C)(C)C)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4ccc(C)cc4	P3N	n-[(2s)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-({(2s)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CN1C(=O)N(Cc2ccc(Cl)cc2)C(=O)C3=C1CCN(Cc4cccc(c4)C#N)C3	P3O	3-({3-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-1,3,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-6(2h)-yl}methyl)benzonitrile
C[P@](=O)(CC[C@H](N)C(O)=O)O[P](O)(O)=O	P3P	(2s)-2-amino-4-[methyl(phosphonooxy)phosphoryl]butanoic acid
N[C@@H](Cc1cc(NC(/CCCc2ccccc2)=C/C=O)c(O)cc1O)C(O)=O	P3Q	2-hydroxy-5-{[(1e)-1-(2-oxoethylidene)-4-phenylbutyl]amino}-l-tyrosine
COc1cc2CCN(C)C(=O)[C@H](C)c2cc1OC	P3R	(5~{r})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{h}-3-benzazepin-4-one
C[S](=O)(CC[C@H](N)C(O)=O)=N[P](O)(O)=O	P3S	l-methionine-s-sulfoximine phosphate
Cc1ncc(CO[P](O)(O)=O)c(CNCCCCN)c1O	P3T	(4-{[(4-aminobutyl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
CC(C)Cc1nn(C)c(C)c1N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4	P3U	2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-n-(1,5-dimethyl,3-isobutyl-1h-pyrazol-4-yl)benzenesulfonamide
CC(C)CN(CC(O)(O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4	P3V	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3,3-dihydroxy-1-phenylbutan-2-yl]carbamate
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCC)CO[P](O)(=O)OCCN	P3X	(5e,17r,20s)-23-amino-20-hydroxy-14,20-dioxo-15,19,21-trioxa-20lambda~5~-phosphatricos-5-en-17-yl hexadecanoate
COc1ccccc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C	P3Y	5-[3-(2-methoxyphenyl)-1h-pyrrolo[2,3-b]pyridin-5-yl]-n,n-dimethylpyridine-3-carboxamide
COc1ccc(cc1)[C@@](O)(C2CC2)c3cncnc3	P3Z	(s)-cyclopropyl(4-methoxyphenyl)pyrimidin-5-ylmethanol
Cc1ccc(cc1c2ccc3nc(NCCN4CCOCC4)ncc3c2)C(=O)NC5CC5	P40	n-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide
CC(C)Nc1sc2cc(ccc2n1)c3ocnc3c4ccccc4F	P41	6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-n-(1-methylethyl)-1,3-benzothiazol-2-amine
CCCCCCCCCCCCCCCCC[C@H](O)OC[C@@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)O[C@@H](O)CCCCCCCCCCCCCCC	P42	(2s)-2-{[(1r)-1-hydroxyhexadecyl]oxy}-3-{[(1r)-1-hydroxyoctadecyl]oxy}propyl 2-(trimethylammonio)ethyl phosphate
NCc1cccc(c1)C2CCN(CC2)C(=O)c3oc(cc3)C#Cc4ccccc4F	P43	1-{3-[1-({5-[(2-fluorophenyl)ethynyl]furan-2-yl}carbonyl)piperidin-4-yl]phenyl}methanamine
N#Cc1cnn2c(Nc3ccccc3)nc(NCC4CCCCC4)nc12	P44	2-(cyclohexylmethylamino)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
Clc1ccc(CNc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)cc1	P45	2-(4-chlorobenzylamino)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
N[C@@H](CC(N)=O)C(=O)N1CCC(CC1)Nc2ccc3cn(cc3c2)[S](=O)(=O)c4ccc(O)cc4O	P46	(3s)-3-amino-4-[4-({2-[(2,4-dihydroxyphenyl)sulfonyl]-2h-isoindol-5-yl}amino)piperidin-1-yl]-4-oxobutanamide
OC(=O)\C=C(CCc1ccc(Cl)cc1)/c2ccccc2	P47	(2z)-5-(4-chlorophenyl)-3-phenylpent-2-enoic acid
CNC(=O)c1nn(C)c2c3nc(Nc4ccc(cc4)N5CCN(C)CC5)ncc3CC(C)(C)c12	P48	n,1,4,4-tetramethyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-4,5-dihydro-1h-pyrazolo[4,3-h]quinazoline-3-carboxamide
Cn1nc(C(O)=O)c2CCc3cnc(Nc4ccccc4)nc3c12	P49	1-methyl-8-(phenylamino)-4,5-dihydro-1h-pyrazolo[4,3-h]quinazoline-3-carboxylic acid
COc1ccc(cc1)c2c(C)[nH]nc2c3ccc(O)cc3O	P4A	4-[4-(4-methoxyphenyl)-5-methyl-1h-pyrazol-3-yl]benzene-1,3-diol
C[C@H](O)N[C@H](CCN)C(O)=O	P4B	(2~{r})-4-azanyl-2-[[(1~{s})-1-oxidanylethyl]amino]butanoic acid
OCCOCCOCCOCCOCCOCCOCC=O	P4C	o-acetaldehydyl-hexaethylene glycol
N[C@@H](Cc1ccc(O)cc1)[P](O)(=O)C[C@H](CC(O)=O)C(O)=O	P4D	(2r)-2-{[(s)-[(1r)-1-amino-2-(4-hydroxyphenyl)ethyl](hydroxy)phosphoryl]methyl}butanedioic acid
N[C@@H](C\C=C\c1ccccc1)C(O)=O	P4E	(2s,4e)-2-amino-5-phenylpent-4-enoic acid
N[C@H](CC(=O)C(F)(F)[P](O)(O)=O)C(O)=O	P4F	5,5-difluoro-4-oxo-5-phosphono-d-norvaline
CCOCCOCCOCC	P4G	1-ethoxy-2-(2-ethoxyethoxy)ethane
Oc1ccc(c(O)c1)C(=O)c2ccc(O)c(O)c2	P4H	[2,4-bis(oxidanyl)phenyl]-[3,4-bis(oxidanyl)phenyl]methanone
Brc1ccc(CN2C=NC3=C(CN(CC3)Cc4cccc(c4)C#N)C2=O)cc1	P4I	3-({3-[(4-bromophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4h)-yl}methyl)benzonitrile
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[V]O[V]OC[C@@H]1O[C@H]([C@H](O[V])[C@@H]1O[V]O[V]O[V])n2ccnc2	P4J	[(2~{r},3~{r},4~{r},5~{s})-2-(5-azanylimidazol-1-yl)-4-[[bis(oxidanyl)-[tris(oxidanyl)vanadiooxy]vanadio]oxy-bis(oxidanyl)vanadio]oxy-5-[[bis(oxidanyl)-[tris(oxidanyl)vanadiooxy]vanadio]oxymethyl]oxolan-3-yl]oxy-tris(oxidanyl)vanadium
CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	P4K	polyethylene glycol
Oc1nc(nc2CCSCc12)c3ccccn3	P4L	2-pyridin-2-yl-7,8-dihydro-5h-thiopyrano[4,3-d]pyrimidin-4-ol
COc1cc2CC(=O)N(C)C=Cc2cc1OC	P4M	7,8-dimethoxy-3-methyl-1~{h}-3-benzazepin-2-one
C[S](=O)(=O)c1cccc(CNc2nc(Nc3ccc4NC(=O)CCc4c3)ncc2C(F)(F)F)c1	P4N	6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1~{h}-quinolin-2-one
O=C1NCCc2[nH]c(cc12)c3ccnc(c3)c4cnc5ccccc5c4	P4O	2-(2-quinolin-3-ylpyridin-4-yl)-1,5,6,7-tetrahydro-4h-pyrrolo[3,2-c]pyridin-4-one
c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4	P4P	tetraphenylphosphonium
Nc1ncnc2cccnc12	P4Q	pyrido[3,2-d]pyrimidin-4-amine
Clc1ccc2OCC[C@]3(NC(=O)N(C3=O)c4cncc5ccccc45)c2c1	P4R	(1'm,4s)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,4'-imidazolidine]-2',5'-dione
C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](C[C@H]5O[C@@]345)C6=COC(=O)C=C6	P4S	(3beta,5beta,14alpha,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide
CC(=O)c1sc(Nc2ccccc2)nc1C	P4T	2-phenylamino-4-methyl-5-acetyl thiazole
CCCOC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	P4U	4-propyl, uridine-5'-monophosphate
COc1cc2CCN3Cc4c(C[C@@H]3c2cc1OC)ccc(OC)c4OC	P4V	rotundine
CN(C)[S](=O)(=O)c1cccc2cnccc12	P4W	~{n},~{n}-dimethylisoquinoline-5-sulfonamide
C[C@H]1C(=O)N(C)C=C(c2cnn(C)c2)c3cc(ccc13)[C@@H](O)CO	P4X	(1~{r})-7-[(1~{r})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{h}-3-benzazepin-2-one
OC(=O)c1nc(Cc2c([nH]c3ccccc23)c4ccccc4)nc(O)c1O	P4Y	5,6-dihydroxy-2-[(2-phenyl-1h-indol-3-yl)methyl]pyrimidine-4-carboxylic acid
CC[C@@H](Nc1c2ccncc2nc(c3ccc(cc3)c4cccc(Cl)c4F)c1C#N)C(N)=O	P4Z	(2~{r})-2-[[2-[4-(3-chloranyl-2-fluoranyl-phenyl)phenyl]-3-cyano-1,7-naphthyridin-4-yl]amino]butanamide
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@@H](N)C=O)OC(=O)CCCCCCC\C=C/CCCCCCCC	P50	(19s,22s,25r)-25-amino-22-hydroxy-16,22,26-trioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9z)-octadec-9-enoate
CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCOc3ccccc3	P51	2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3-phenoxyprop-1-yn-1-yl)phenol
CC(C)C[C@H](C[P](O)(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O	P52	nalpha-[(2s)-2-{[[(1r)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]methyl}-4-methylpentanoyl]-l-tryptophanamide
OCc1ccccc1O[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O	P53	2-(hydroxymethyl)phenyl 6-o-phosphono-beta-d-glucopyranoside
Cc1ccc(Sc2nc3n(CCCC#C)cnc(N)c3n2)c(C)c1	P54	8-[(2,4-dimethylphenyl)sulfanyl]-3-pent-4-yn-1-yl-3h-purin-6-amine
CCN1CCN(CC1)c2nc(Nc3ccccc3)n4ncc(C#N)c4n2	P55	2-(4-ethylpiperazin-1-yl)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
C(n1ccnc1)c2c([nH]c3ccccc23)c4ccccc4	P57	3-[(1h-imidazol-1-yl)methyl]-2-phenyl-1h-indole
CN(Cc1ccccc1)C(S)=S	P58	benzyl(methyl)carbamodithioic acid
Fc1ccccc1[C@@H]2Nc3ccccc3C(=O)N2c4ccccc4	P59	(2r)-2-(2-fluorophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)[C@@H]4CCCN4)[C@@H](O)[C@H]3O	P5A	'5'-o-(n-(l-prolyl)-sulfamoyl)adenosine
CC[S](=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N	P5B	n-(ethylsulfonyl)tryptophyl-n~1~-{4-[amino(imino)methyl]benzyl}glutamamide
Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1	P5C	2-{[(1r,2s)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide
N[C@@H](Cc1ccccc1)[P](O)(=O)C[C@H](CC(O)=O)C(O)=O	P5D	(2r)-2-{[(s)-[(1r)-1-amino-2-phenylethyl](hydroxy)phosphoryl]methyl}butanedioic acid
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@@](S)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O	P5E	[[(2~{r},3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl] phosphono hydrogen phosphate
Cc1cc2c(cc1C)n(\C=C\C=NCC(O)=O)c3C(=O)NC(=O)Nc3n2C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56	P5F	n-propargylglycine-modified flavin adenine dinucleotide
COc1cc(C[C@H]2COC[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O	P5G	4,4'-[(3r,4r)-oxolane-3,4-diylbis(methylene)]bis(2-methoxyphenol)
CC1=NC(=O)[C@@H](C=C1)C(=O)NCCN[S](C)(=O)=O	P5H	6-methyl-~{n}-[2-(methylsulfonylamino)ethyl]-2-oxidanylidene-3~{h}-pyridine-3-carboxamide
OC(=O)CNC(=O)c1ncc(cc1O)c2onc(c2)c3cccc(Cl)c3	P5I	2-[[5-[3-(3-chlorophenyl)-1,2-oxazol-5-yl]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid
Cc1ncc(cn1)c2ccn3ncc(c4ccc5NC(=O)[C@@](C)(Cc6ccccc6)c5c4)c3n2	P5J	(3s)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2h-indol-2-one
CC(C)(C)c1sc(NC(=O)Nc2cccc3ccccc23)c(c1)C(=O)N4CC[S](=O)(=O)CC4	P5K	1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea
CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O)C[N@@]2C[C@@H]1NC[C@H]3O[C@@H](O[C@H]([C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=CC(=O)NC5=O)[C@H]2C(O)=O)[C@H](O)[C@@H]3O	P5L	(1s,4r,5s,6r,7s,9s,10s,11s,13s,14r)-9-[(2s,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxyoxolan-2-yl]-14-(hexadecanoyloxy)-5,6,13-trihydroxy-8,16-dioxa-2,11-diazatricyclo[9.3.1.1~4,7~]hexadecane-10-carboxylic acid
COc1cc(cc(O)c1O)c2[o+]c3cc(O)cc(O)c3cc2O	P5M	2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium
O=Cc1ccc(cc1)n2ccnc2	P5N	1-(4-methylphenyl)imidazole
COc1cc(ccc1O)/C=C/c2cc(O)cc(O)c2	P5O	5-[(~{e})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]benzene-1,3-diol
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3cncnc23	P5P	purine riboside-5'-monophosphate
Cc1ccc(cc1)n2cncn2	P5Q	1-(4-methylphenyl)-1,2,4-triazole
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	P5R	2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCCCC	P5S	o-[(r)-{[(2r)-2,3-bis(octadecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-l-serine
N[S](=O)(=O)CCC[C+]123[B]45[B-]67[C@@]89[B]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15	P5T	meta-nidocarborane propyl-sulfonamide
N[C@@H](CO[S](=O)(=O)c1ccc(cc1)C#N)C(O)=O	P5U	o-[(4-cyanophenyl)sulfonyl]-l-serine
O=C1Nc2ccc(cc2[C@@]13CCCN3C(=O)C4CC4)c5ccc6nccnc6c5	P5V	(3s)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1h)-one
OC(=O)c1ccc(Nc2scc(n2)c3ccccc3)cc1	P5W	4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CN(C)c1ccc(cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4ccccc34	P5X	n-[(4-chlorothiophen-2-yl)methyl]-n-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)acetamide
ONC(=O)c1ccc(CN(Cc2nnnn2Cc3ccccc3)C(=O)c4ccccc4C(F)(F)F)cc1	P5Y	n-[(1-benzyl-1h-tetrazol-5-yl)methyl]-n-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)benzamide
Cc1nc2ccc(Cl)cc2c(Oc3ccccc3Cl)c1C(O)=O	P5Z	6-chloro-4-(2-chlorophenoxy)-2-methylquinoline-3-carboxylic acid
OC(=O)c1ncoc1c2ccccc2F	P60	5-(2-fluorophenyl)-1,3-oxazole-4-carboxylic acid
CC1=C(O)\C(=C/N=C(Cc2ccc(O)c(F)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O	P61	(2e)-3-(3-fluoro-4-hydroxyphenyl)-2-{[(z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1h)-ylidene}methyl]imino}propanoic acid
CN(C)CCNCC1=C(Cc2ccc(Cl)cc2)C(=NC(=S)N1)O	P62	5-[(4-chlorophenyl)methyl]-6-[[2-(dimethylamino)ethylamino]methyl]-4-oxidanyl-1~{h}-pyrimidine-2-thione
CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)c1	P63	n-(3-(8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-ylamino)phenyl)acetamide
CN(C)c1ccc(CCNCc2ccc3ccc(N)nc3c2)cc1	P64	7-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-amine
Cc1nc(N)nc(N)c1OCCCOc2cc(Cl)c(Cl)cc2Cl	P65	2,4-diamino-6-methyl-5-[3-(2,4,5-trichlorophenoxy)propyloxy]pyrimidine
Fc1cccc(F)c1n2ncc3c(Nc4cc(ccc4Cl)C(=O)NC5CC5)nncc23	P66	4-chloro-n-cyclopropyl-3-{[1-(2,6-difluorophenyl)-1h-pyrazolo[3,4-d]pyridazin-4-yl]amino}benzamide
CC(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)cc2	P68	1-(4-bromophenyl)-3-(2-{3-[(1e)-n-hydroxyethanimidoyl]phenyl}propan-2-yl)urea
Fc1ccccc1[C@H]2Nc3ccccc3C(=O)N2c4ccccc4	P69	(2s)-2-(2-fluorophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
Cc1onc(c2oc(Cl)cc2)c1c3ccccc3	P6A	3-(5-chlorofuran-2-yl)-5-methyl-4-phenyl-1,2-oxazole
O[C@H]1CCN(C1)Cc2onc(n2)c3ccccc3	P6B	(3s)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
CC(C)c1nc(N)nc2ncc(nc12)C(O)=O	P6C	2-amino-4-isopropyl-pteridine-6-carboxylic acid
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2N=[N+]=[NH-]	P6D	2'-azidocytidine
N[S](=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc3cccc(Cl)c3	P6E	n-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-ethanamide
O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)C(=O)CO[P](O)(O)=O	P6F	1,6-di-o-phosphono-d-fructose
OCCOCCOCCOCCOCCOCCO	P6G	hexaethylene glycol
C[S](=O)(=O)c1ccccc1CO	P6H	(2-methylsulfonylphenyl)methanol
CSc1ccc(cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4ccccc34	P6I	n-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-n-[4-(methylsulfanyl)phenyl]acetamide
COC[C@]12C[C@H]1[C@](C)(N=C(N)S2)c3cc(NC(=O)c4cnc(OCC#C)cn4)cc(F)c3F	P6J	n-{3-[(1s,5s,6s)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl}-5-[(prop-2-yn-1-yl)oxy]pyrazine-2-carboxamide
CCCCCCCCC/C=C/CCCCCCC(=O)OC[C@@H](CO[P@@](O)(=O)OC[C@H](O)CO)OC(=O)CCCC\C=C/CCCCCCCCC	P6L	(2s)-3-{[{[(2s)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-[(6e)-hexadec-6-enoyloxy]propyl (8e)-octadec-8-enoate
C[C@@H]1C[C@](C)(N=C(N)S1)c2cc(CNC3(CC3)C(F)(F)F)c(F)cc2F	P6M	(4s,6r)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4,6-dimethyl-5,6-dihydro-4h-1,3-thiazin-2-amine
C[C@H]1CCc2ccccc2C1=O	P6N	(2~{s})-2-methyl-3,4-dihydro-2~{h}-naphthalen-1-one
O[C@]1(CC(=O)Nc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34	P6O	(4s)-6-chloro-4-hydroxy-n-(isoquinolin-4-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
OC[C@]1(O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O	P6P	6-o-phosphono-alpha-d-fructofuranose
N[S](=O)(=O)CCC[C]123B4[B-]15[B+]67B8[B+]9%10B6[C+]57%11B%12[B-]9([B-]2%11%12)[B]348%10	P6Q	meta-carborane propyl-sulfonamide
CC(C)(C)c1ccc(cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4ccccc34	P6R	n-(4-tert-butylphenyl)-n-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)acetamide
OC(=O)OCc1ccccc1	P6S	benzyl hydrogen carbonate
O[C@H](CO[P](O)(O)=O)[C@H](O)[C@H](O)C(=O)CO[P](O)(O)=O	P6T	1,6-di-o-phosphono-d-tagatose
C[C@]1(CCSC(=N1)N)c2cc(CNC3(CC3)C(F)(F)F)c(F)cc2F	P6U	(4s)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4h-1,3-thiazin-2-amine
NCc1ccc(cc1)C(=O)NO	P6V	4-(aminomethyl)-n-hydroxybenzamide
NC(=O)CCCC(N)=O	P6W	pentanediamide
Oc1cnnc(SCc2ccc(Cl)c(Cl)c2)n1	P6X	3-{[(3,4-dichlorophenyl)methyl]sulfanyl}-1,2,4-triazin-5-ol
ONC(=O)c1ccc(CNC(=O)c2cccnc2C(F)(F)F)cc1	P6Y	n-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)pyridine-3-carboxamide
O=Cc1cccc(c1)n2ccnc2	P6Z	3-imidazol-1-ylbenzaldehyde
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](Cc2ccccc2)C(O)=O)c1O	P70	(e)-n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-l-phenylalanine
CC1=C(O)\C(=C/N=C(Cc2ccccc2)C(O)=O)C(=CN1)CO[P](O)(O)=O	P71	(2e)-2-{[(z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1h)-ylidene}methyl]imino}-3-phenylpropanoic acid
NC(=N)c1ccc(O)cc1	P72	4-oxidanylbenzenecarboximidamide
CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1	P73	1-[2,6-bis(bromanyl)-4-propan-2-yl-phenyl]-3-pyridin-3-yl-urea
CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNC(=O)OC(C)(C)C	P74	tert-butyl [3-(3-{[4-(diethylamino)piperidin-1-yl]methyl}-4-hydroxy-5-iodophenyl)prop-2-yn-1-yl]carbamate
CC1=CN([C@H]2C[C@@H]([C@@H](CO)O2)n3cc(COc4ccc(cc4)[S](N)(=O)=O)nn3)C(=O)NC1=O	P75	4-[[1-[(2~{s},3~{s},5~{r})-2-(hydroxymethyl)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]-1,2,3-triazol-4-yl]methoxy]benzenesulfonamide
C[C@@H](O)[C@H](NC(=O)N1CC[C@H](CC1)c2ccc(cc2)C#Cc3ccccc3)C(=O)NO	P76	n-[(1s,2r)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-[4-(phenylethynyl)phenyl]piperidine-1-carboxamide
CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1	P77	2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10h-phenothiazine
CC(C)(C)c1sc(NC(=O)Nc2ccc3ccccc3c2)c(c1)C(=O)N4CC[S](=O)(=O)CC4	P78	1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-2-ylurea
CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3c2)n(CC(=O)N4CC[S](=O)(=O)CC4)n1	P79	1-{3-tert-butyl-1-[2-(1,1-dioxidothiomorpholin-4-yl)-2-oxoethyl]-1h-pyrazol-5-yl}-3-naphthalen-2-ylurea
CC(C)(C)c1sc(N2CC[S](=O)(=O)CC2)c(NC(=O)Nc3cccc4ccccc34)c1	P7A	1-[5-tert-butyl-2-(1,1-dioxidothiomorpholin-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea
CC(C)(C)c1sc(NC(=O)Nc2cccc3ccccc23)c(c1)C(=O)N4CCNC(=O)CC4	P7B	1-{5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea
CN(C)CCN1CCN(CCC1=O)C(=O)c2cc(sc2NC(=O)Nc3cccc(Cl)c3Cl)C(C)(C)C	P7C	1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
CN(C)Cc1ccc(cc1)[S](=O)(=O)n2ccc(\C=C\C(=O)NO)c2	P7D	resminostat
CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2	P7E	4-(4-ethanoylpiperazin-1-yl)sulfonylbenzaldehyde
CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c3oc4ccccc4n3)c1)C(O)=O	P7F	(2~{r})-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid
CCCN1CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C3=C1C(=O)N=C(N)N3	P7G	7-propyl, guanosine-5'-monophosphate
N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]5%11%12[B]8%13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%19[B]47%11[B]%12%13%18[C]%14%16%17%19CCC[S](N)(=O)=O	P7H	meta-carborane di-propyl-sulfonamide
NCC[P](O)(O)=O	P7I	(2-aminoethyl)phosphonic acid
CC1(C)[C@@H]2CC[C@@H](CNCc3ccc(cc3)C(=O)NO)[C@H]1C2	P7J	4-[({[(1r,2r,5r)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}amino)methyl]-n-hydroxybenzamide
COc1cccc2C(=O)c3c(ccc4C[C@@](C)(O)CC(=O)c34)C(=O)c12	P7K	(3~{r})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
COc1ccc(cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4ccccc34	P7L	n-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-n-(4-methoxyphenyl)acetamide
Clc1ccc(c(Cl)c1)C(=O)N[S](=O)(=O)c2sc(Br)cc2	P7M	n-[(5-bromothiophen-2-yl)sulfonyl]-2,4-dichlorobenzamide
CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)CCc4c3)ncc2C(F)(F)F)[S](C)(=O)=O	P7N	~{n}-methyl-~{n}-[3-[[[2-[(2-oxidanylidene-3,4-dihydro-1~{h}-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide
COc1cccc2C(=O)c3c4C(=O)C[C@](C)(O)Cc4cc(O)c3C(=O)c12	P7Q	(3~{r})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CN1C(=O)Nc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc34)c12	P7R	(4r)-6-chloro-n-(1-methyl-2-oxo-2,3-dihydro-1h-imidazo[4,5-c]pyridin-7-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(O)=O)C=O	P7S	n-(4-amino-3-chlorobenzene-1-carbonyl)-3-methyl-l-valyl-n-[(2s)-1-carboxy-3-oxopropan-2-yl]-l-prolinamide
C[C@H]1CN(C[C@@H](C)O1)[S](=O)(=O)c2ccc(C=O)cc2	P7T	4-[(2~{r},6~{s})-2,6-dimethylmorpholin-4-yl]sulfonylbenzaldehyde
C[C@H](O)C(O)(O)C(=O)N1CCN(C[C@@H]1CC#N)c2nc(OCC34CCCN3CCC4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67	P7U	{(2s)-4-[(7p)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4r,7as)-tetrahydro-1h-pyrrolizin-7a(5h)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-1-[(3s)-2,2,3-trihydroxybutanoyl]piperazin-2-yl}acetonitrile
ONC(=O)c1coc(n1)c2ccc(Br)cc2	P7V	2-(4-bromophenyl)-n-hydroxy-1,3-oxazole-4-carboxamide
OC(=O)CCC(CCC(O)=O)C(O)=O	P7W	pentane-1,3,5-tricarboxylic acid
Oc1ccccc1\C=C\[N+]([O-])=O	P7Y	2-[(e)-2-nitroethenyl]phenol
N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18(CCC[S](N)(=O)=O)[B]47%14%16	P7Z	ortho-carborane di-propyl-sulfonamide
Oc1cccc(/C=C/[N+]([O-])=O)c1	P80	3-[(e)-2-nitroethenyl]phenol
Oc1ccc(cc1)/C=C/[N+]([O-])=O	P81	4-[(e)-2-nitroethenyl]phenol
N[S](=O)(=O)CCC[C]1234[B]567[B]189[B]2%10%11[B]3%12%13[B]45%14[B]6%15%16[B]78%17[B]9%10%18[B]%11%12%19[B]%13%14%15[C]%16%17%18%19CCC[S](N)(=O)=O	P82	para-carborane di-propyl-sulfonamide
CCn1c2ccccc2c3cc(CNC)ccc13	P83	1-(9-ethyl-9h-carbazol-3-yl)-n-methylmethanamine
CN1CCC(CC1)N(C)Cc2cc(I)cc(I)c2O	P84	2,4-bis(iodanyl)-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol
C[C@@H](N1CC[C@@H](CC1)C(=O)NCc2ccc(F)cc2)c3cccc4ccccc34	P85	n-[(4-fluorophenyl)methyl]-1-[(1r)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
CCN(CC)C1CCN(CC1)Cc2cc(I)cc(I)c2O	P86	2-{[4-(diethylamino)piperidin-1-yl]methyl}-4,6-diiodophenol
O=C(CC[C@H]1CCOC1)N2CCCC2	P87	3-[(3s)-oxolan-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
CC(C)c1onc(c1COc2ccc(cc2)c3ccc4cc(ncc4c3)C(O)=O)c5c(C)cccc5C	P88	7-(4-{[3-(2,6-dimethylphenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid
CCCCCCCCCC(=O)CN=Cc1c(O)c(C)ncc1CO[P](O)(O)=O	P89	[6-methyl-5-oxidanyl-4-[(~{e})-2-oxidanylideneundecyliminomethyl]pyridin-3-yl]methyl dihydrogen phosphate
CCCCc1[nH]nc(c1)C(O)=O	P8A	5-butyl-1~{h}-pyrazole-3-carboxylic acid
N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]5%11%12[B]%13%14%15[B]%16%17%18[B]8%19([B]169[B]2%16%19[B]3%13%17[B]47%11%14)[C]%10%12%15%18	P8B	para-carborane propyl-sulfonamide
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]1C2CCC(F)(F)CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S+](O)(O)=O	P8C	[(1~{s},2~{r})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{n}-[(2~{s})-1-[[(1~{r},2~{s})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
C[C@H](N)[P](O)(=O)C[C@H](CC(O)=O)C(O)=O	P8D	phosphinate pseudodipeptide l-ala-d-asp
C[C@H](O)[C@H](N)[C@@H]1O[C@@](O)(C[C@H](O)[C@@H]1N)C(O)=O	P8E	5,7-diamino-3,5,7,9-tetradeoxy-l-glycero-alpha-l-manno-non-2-ulopyranosonic acid
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4cc5ccc(CN6CC(F)C6)cc5c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O	P8F	pentacycline
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn(nn2)[C@@H]3O[C@H](CO)[C@H](O)[C@H](OCc4cn(nn4)[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]3O)[C@H]1O	P8G	(2~{r},3~{r},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-6-[4-[[(2~{r},3~{s},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-6-[4-[[(2~{r},3~{s},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]oxane-3,4,5-triol
Brc1cncc(c1)C(=O)N2CCC(CC2)N3CCCC3	P8H	3-bromo-5-[(4-pyrrolidin-1-ylpiperidin-1-yl)carbonyl]pyridine
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn(nn2)[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]1O	P8J	methyl 3-o-[(1-beta-d-galactopyranosyl-1h-1,2,3-triazol-4-yl)methyl]-beta-d-galactopyranoside
CCCCCCCCO[P](O)(=O)CCCCCC	P8K	hexyl(octoxy)phosphinic acid
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]1C2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S+](O)(O)=O	P8L	[(1~{s},2~{r})-2-cyclohexylcyclopropyl]methyl ~{n}-[(2~{s})-1-[[(1~{r},2~{s})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc(F)c(c4)C#CC5CCCC5)c6scc(n6)C(O)=O)cc1F	P8M	2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1h-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCc4ccc(/C=C/C(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C	P8N	(~{e})-3-[4-[[2-[(9~{s})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6 ),4,7,10,12-pentaen-9-yl]ethanoylamino]methyl]phenyl]-~{n}-oxidanyl-prop-2-enamide
N[C@@H]1c2ccccc2CC13CCN(CC3)c4[nH]c5nc(Sc6cccnc6C(F)(F)F)cnc5n4	P8O	(1~{s})-1'-[5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-3~{h}-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[P](O)(O)=O)OC(=O)CCCCCCC	P8P	(2r)-3-{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}propane-1,2-diyl dioctanoate
Cc1sc2n3c(C)nnc3[C@H](CC(=O)Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C	P8Q	(s)-n1-(4-(2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)phenyl)-n8-hydroxyoctanediamide
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC	P8R	1-methoxy-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethane
O[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	P8S	heptadecafluoro-1-octanesulfonic acid
Cc1sc2n3c(C)nnc3[C@H](CC(=O)Nc4ccc(cc4)C(=O)Nc5ccccc5N)N=C(c6ccc(Cl)cc6)c2c1C	P8T	~{n}-(2-aminophenyl)-4-[2-[(9~{s})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]t rideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]benzamide
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]1C2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S+](O)(O)=O	P8U	[(1~{s},2~{r})-2-cyclohexylcyclopropyl]methyl ~{n}-[(2~{s})-1-[[(1~{s},2~{s})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Cc1sc(cc1)C#Cc2cccc(c2)c3nn(c4scc(n4)C(O)=O)c(CC5CC5)c3Cc6ccc(c(F)c6)[S](N)(=O)=O	P8V	2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1h-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CN1N=CC(=C(C)C1=O)NCc2ccccc2c3ccccc3	P8W	2,4-dimethyl-5-[(2-phenylphenyl)methylamino]pyridazin-3-one
C[C@@H]1C2=C(CCC(O)=O)C(C)(C)C(=N2)/C=C/3N=C(/C=C/4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=O)[C@H]5CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]/4CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]/3CCC(O)=O	P8X	desmethyl-hba
CC(C)CCC[S](=O)(=O)C[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O	P8Y	(2s,3s,4s,5r)-2-{[(4-methylpentyl)sulfonyl]methyl}piperidine-3,4,5-triol
CN1CCN(CC1)c2ccccc2CNC3=C(C)C(=O)N(C)N=C3	P8Z	2,4-dimethyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-one
O[P](O)(=O)C(F)(F)c1ccc(C[C@@](C\C=C\c2ccccc2)(n3nnc4ccccc34)c5sc6ccccc6n5)cc1	P90	{4-[(2s,4e)-2-(1,3-benzothiazol-2-yl)-2-(1h-1,2,3-benzotriazol-1-yl)-5-phenylpent-4-enyl]phenyl}(difluoro)methylphosphonic acid
Cn1c2cc(c3ccccc3Cl)c4C(=O)NC(=O)c4c2c(Br)c1C(=O)NCCO	P91	8-bromo-4-(2-chlorophenyl)-n-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carboxamide
S=C1Nc2ccccc2O1	P92	3~{h}-1,3-benzoxazole-2-thione
O=C(NCc1cocc1)N2CCCC2	P93	n-[(furan-3-yl)methyl]pyrrolidine-1-carboxamide
Nc1ccc2ccc(CNCCc3ccc(cc3)C#N)cc2n1	P94	4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile
O=C(Nc1sccc1C(=O)Nc2ncccn2)c3sc4ccncc4n3	P95	~{n}-[3-(pyrimidin-2-ylcarbamoyl)thiophen-2-yl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNc3ccccc3	P96	2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-[3-(phenylamino)prop-1-yn-1-yl]phenol
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cnccc3Cl	P97	d-phenylalanyl-n-[(4-chloropyridin-3-yl)methyl]-l-prolinamide
CC(C)c1nc2ccc(OCc3ccc4ccccc4n3)cc2n1c5ccccc5	P98	2-({[1-phenyl-2-(propan-2-yl)-1h-benzimidazol-6-yl]oxy}methyl)quinoline
NC(=O)COc1c(F)cc(SCCN[S](=O)(=O)c2ccccc2)cc1F	P99	2-[2,6-difluoro-4-({2-[(phenylsulfonyl)amino]ethyl}sulfanyl)phenoxy]acetamide
C[C@]12C[C@@]34CCC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(O)=O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2	P9A	3-({3-[(1s,4as,6s,7s,9s,9ar)-1,6-dimethyl-2-oxodecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid
N[S](=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1	P9B	4-{[(pentafluorophenyl)carbamoyl]amino}benzenesulfonamide
C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc5c(O)ccc(C(O)=O)c5O)C(=O)C[C@@H]4c6ccccc6	P9C	3-({3-[(1s,4s,4as,6s,7s,9s,9ar)-1,6-dimethyl-2-oxo-4-phenyldecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid
CC(C)(C)c1csc(NC(=O)C2=CC3=NC(=C(\C=C\c4[nH]nnn4)C(=O)N3C=C2)N5CCC[C@H](C5)OC(=O)NCC[N+](C)(C)CC([O-])=O)n1	P9D	[{2-[({[(3r)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(e)-2-(1h-tetrazol-5-yl)ethenyl]-4h-pyrido[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)amino]ethyl}(dimethyl)ammonio]acetate
N[S](=O)(=O)c1ccc2OC(=S)Nc2c1	P9E	2-sulfanylidene-3~{h}-1,3-benzoxazole-5-sulfonamide
OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC2CCCCC2)NC(=O)Oc3ccc(Cl)cc3	P9F	(2s)-2-[[(2s)-2-[(4-chloranylphenoxy)carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid
N[Pt](N)(|n1cc2ccccc2c3ccccc13)|n4cn([C@H]5C[C@H](O)[C@@H](CO[P](O)(O)=O)O5)c6nc(N)[nH]c(=O)c46	P9G	diamino(2'-deoxy-5'-guanylic acid-kappan~8~)(phenanthridine)platinum
N[C@@H](CCC(=O)N[C@@H](CS[C@H](CC=O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O	P9H	(2~{s})-2-azanyl-5-[[(2~{r})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-[(1~{r})-3-oxidanylidene-1-phenyl-propyl]sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
CC(/O)=C/1C=C(c2ccccn2)c3cccc[n+]/13	P9I	1-[1-(pyridin-2-yl)indolizin-3-yl]ethan-1-one
Cc1[nH]nc(NC2=NN(c3ccccc3)C(=O)c4ccccc24)c1	P9J	4-[(5-methyl-1h-pyrazol-3-yl)amino]-2-phenylphthalazin-1(2h)-one
CN(c1ccccc1C=Nc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O	P9K	n-methyl-n-(2-{[2-(2-oxo-2,3-dihydro-1h-indol-5-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-phenyl)-methanesulfonamide
CN1Cc2cc(ccc2N(C)C1=O)[S](=O)(=O)N3CCOCC3	P9L	1,3-dimethyl-6-(morpholin-4-ylsulfonyl)-3,4-dihydroquinazolin-2(1h)-one
Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3CCCC3	P9M	n-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)-2-methylbenzenesulfonamide
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	P9N	pregnanolone
Clc1ccc2OCC[C@@H](C(=O)Nc3cncc4CCNCc34)c2c1	P9O	(4r)-6-chloro-n-(5,6,7,8-tetrahydro-2,6-naphthyridin-4-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
Oc1ccc(cc1Cl)[N](=O)=O	P9P	2-chloranyl-4-nitro-phenol
NCCCCCCCCN[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	P9Q	(1~{s},2~{r},3~{r},4~{r},5~{r})-5-(8-azanyloctylamino)-4-(hydroxymethyl)cyclohexane-1,2,3-triol
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]1CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CC=NC3=O)[C@H](O)[S+](O)(O)=O	P9R	[(1~{s},2~{s})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{n}-[(2~{s})-1-[[(2~{s})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{r})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
N[C@@H](CSC[C@H](O)CO)C(O)=O	P9S	dihydroxypropylcysteine
O[P](O)(=O)CC1=CC(=O)Oc2cc(F)cc(F)c12	P9T	[(5,7-difluoro-2-oxo-2h-1-benzopyran-4-yl)methyl]phosphonic acid
OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC2CCCCC2)NC(=O)Oc3ccc(NC(=O)C(Cc4ccccc4)Cc5ccccc5)c(Cl)c3	P9U	(2s)-2-[[(2s)-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid
CSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O	P9V	(2r,3s,4s,5r)-2-[2-(methylsulfanyl)ethyl]piperidine-3,4,5-triol
C[C@]1(OC(=CC1=O)C(O)=O)c2ccccc2	P9X	(5~{s})-5-methyl-4-oxidanylidene-5-phenyl-furan-2-carboxylic acid
Clc1ccc(OCCCn2ccnc2)cc1	P9Y	1-[3-(4-chlorophenoxy)propyl]-1h-imidazole
O=[As]c1ccccc1	PA0	phenylarsine oxide
N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	PA1	2-amino-2-deoxy-alpha-d-glucopyranose
N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)C1	PA2	paromomycin (ring 2)
OC[C@@H]1C[C@@H](O)CO1	PA3	paromomycin (ring 3)
NC[C@@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O	PA4	paromomycin (ring 4)
O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)C(O)=O	PA5	5-phosphoarabinonic acid
CCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC=O	PA6	(r)-2-(formyloxy)-3-(phosphonooxy)propyl pentanoate
CCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	PA7	n-propyl carboxyamido adenosine
CCCCCCCC(=O)OC[C@H](CO[P](O)([O-])=O)OC(=O)CCCCCCC	PA8	1,2-dioctanoyl-sn-glycero-3-phosphate
CC(=O)N[C@@H](CCCNC(=O)C[P](O)(O)=O)C(O)=O	PA9	n~2~-acetyl-n~5~-(phosphonoacetyl)-l-ornithine
Nc1ccc(cc1)C(O)=O	PAB	4-aminobenzoic acid
OC(=O)Cc1ccccc1	PAC	2-phenylacetic acid
NC(=O)c1cccc([nH+]1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	PAD	5-beta-d-ribofuranosylpicolinamide adenine-dinucleotide
OC(=O)C[P](O)(O)=O	PAE	phosphonoacetic acid
CC(C)(CO)[C@@H](O)C([O-])=O	PAF	pantoate
OC[C@@H](O[P](O)(O)=O)C(O)=O	PAG	2-phospho-d-glyceric acid
ONC(=O)C[P](O)(O)=O	PAH	phosphonoacetohydroxamic acid
OC(O)CN(C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C[P](O)(O)=O	PAI	{[(2,2-dihydroxy-ethyl)-(2,3,4,5-tetrahydroxy-6-phosphonooxy-hexyl)-amino]-methyl}-phosphonic acid
CC(C)(CO)[C@@H](O)C(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	PAJ	pantoyl adenylate
O=C1Cc2c([nH]c3ccc(cc23)C#N)c4ccccc4N1	PAK	9-cyano paullone
OC(=O)C[C@H](NC(=O)C[P](O)(O)=O)C(O)=O	PAL	n-(phosphonacetyl)-l-aspartic acid
CCCCCC\C=C/CCCCCCCC(O)=O	PAM	palmitoleic acid
ONC(=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	PAN	5-phospho-d-arabinohydroxamic acid
N[C@@H](CCCNC(=O)C[P](O)(O)=O)C(O)=O	PAO	n-(phosphonoacetyl)-l-ornithine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O	PAP	3'-phosphate-adenosine-5'-diphosphate
N[C@@H](C[C@@H]1C=C(NNc2ccccn2)C(=CC1=O)O)C(O)=O	PAQ	2-oxy-4-hydroxy-5-(2-hydrazinopyridine)phenylalanine
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)[C@H](N)[C@@H](O)[C@@H]1O	PAR	paromomycin
N[C@@H](CC(=O)O[P](O)(O)=O)C(O)=O	PAS	2-amino-4-oxo-4-phosphonooxy-butyric acid
N[C@@](Cc1c[nH]c2ccccc12)(C(O)=O)[P](O)(O)=O	PAT	alpha-phosphono-tryptophan
CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O	PAU	pantothenoic acid
C[C@@]1(O)OC[C@H](O)C1(O)O	PAV	(2r,4s)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran
NCCNCCNCCNCCN	PAW	n-(2-aminoethyl)-n'-{2-[(2-aminoethyl)amino]ethyl}ethane-1,2-diamine
CC1=CN([C@H]2C[C@H](O[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[P](O)(O)=O)n4cnc5c(N)ncnc45)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	PAX	5'-phosphothymidine (3'-5')-pyrophosphate adenosine 3'-phosphate
C[C@@H](C[C@H](C[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O	PAY	octane-1,3,5,7-tetracarboxylic acid
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O	PAZ	n-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine
[Pb++]	PB	lead (ii) ion
CCCO[C@H]1CN[C@H](C1)[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc3ccccc3)N4CC[C@@](CC(C)C)(NC(C)=O)C4=O	PB0	(2s)-2-[(3r)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-n-{(1r,2s)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2r,4r)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide
NCC[C@H](CC(O)=O)[C@@H](CN)CCC(O)=O	PB1	3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid
C(n1ccnc1)c2ccc(cc2)c3ccccc3	PB2	1-(biphenyl-4-ylmethyl)-1h-imidazole
Cc1cccc(CNC(=O)c2cc(ncn2)C(=O)NCc3cccc(C)c3)c1	PB3	n,n'-bis(3-methylbenzyl)pyrimidine-4,6-dicarboxamide
Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(F)c(C)c3)ccc1F	PB4	n,n'-bis(4-fluoro-3-methylbenzyl)pyrimidine-4,6-dicarboxamide
O=C(NCc1cccnc1)c2cc(ncn2)C(=O)NCc3cccnc3	PB5	n,n'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide
CC/C=C/c1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1	PB6	3-[(1e)-but-1-en-1-yl]-1-(2,2-diphosphonoethyl)pyridinium
CC[C@H](C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(OC)c4)C1=O)NC(C)=O	PB7	(2s)-2-{(3s)-3-(acetylamino)-3-[(2s)-butan-2-yl]-2-oxopyrrolidin-1-yl}-n-{(2s,3r)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide
CC(C)C[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)[C@H]4Cc5ccccc5CN4)C1=O)NC(C)=O	PB8	(2s)-2-[(3r)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-n-{(1r,2s)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3r)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide
COC(=O)N1CCC(CC1)CN([C@@H]2CN(Cc3cncn3C)c4ccc(cc4C2)C#N)[S](=O)(=O)c5ccccn5	PB9	methyl 4-{[{(3s)-6-cyano-1-[(1-methyl-1h-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}(pyridin-2-ylsulfonyl)amino]methyl}piperidine-1-carboxylate
OB(O)CCc1ccccc1	PBA	phenylethane boronic acid
N[C@@H](CSCc1ccc(Br)cc1)C(O)=O	PBB	s-(4-bromobenzyl)cysteine
OB(O)c1ccccc1	PBC	phenyl boronic acid
COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC	PBD	1-(3,4-dimethoxyphenyl)-3-[3-(1h-imidazol-1-yl)propyl]thiourea
C[N+]1(C)CCC[C@H]1C(O)=O	PBE	1,1-dimethyl-prolinium
N[C@@H](Cc1ccc(cc1)C(=O)c2ccccc2)C(O)=O	PBF	para-(benzoyl)-phenylalanine
NCc1[nH]cc(CCC(O)=O)c1CC(O)=O	PBG	3-[5-(aminomethyl)-4-(carboxymethyl)-1h-pyrrol-3-yl]propanoic acid
COc1cc2C(=O)N3CCC[C@H]3CNc2cc1OCCCOc4ccc(cc4)c5[nH]c6cc(ccc6n5)N7CCN(C)CC7	PBH	(11as)-7-methoxy-8-(3-{4-[6-(4-methylpiperazin-1-yl)-1h-benzimidazol-2-yl]phenoxy}propoxy)-1,2,3,10,11,11a-hexahydro-5h-pyrrolo[2,1-c][1,4]benzodiazepin-5-one
NCC1=N[C@@H](CC2C=CC(=O)C=C2)C(=O)N1CC=O	PBI	[2-aminomethyl-5-oxo-4-(4-oxo-cyclohexa-2,5-dienylmethyl)-4,5-dihydro-imidazol-1-yl]-acetaldehyde
CCCCCCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	PBK	5'-o-[(r)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine
CC(O)(O)CC(C)(O)O	PBL	pentane-2,2,4,4-tetrol
C[Pb+](C)C	PBM	trimethyl lead ion
NCCCCc1ccccc1	PBN	4-phenylbutylamine
CCCC(=O)c1cccnc1	PBO	1-pyridin-3-ylbutan-1-one
BrCC(=O)c1ccc(Br)cc1	PBP	p-bromophenacyl bromide
Oc1c(Br)cc(Br)cc1c2[nH]c(Br)c(Br)c2Br	PBQ	pentabromopseudilin
Oc1c(Br)c(Br)c(Br)c(Br)c1Br	PBR	pentabromophenol
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC	PBS	(2s,3s,4r)-n-octanoyl-1-[(alpha-d-galactopyranosyl)oxy]-2-amino-octadecane-3,4-diol
C[C@@H]1CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	PBT	[3-hydroxy-5-(5-methyl-2,4-dioxotetrahydro-1(2h)-pyrimidinyl)tetrahydro-2-furanyl]methyl dihydrogen phosphate
CCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC	PBU	(2r)-3-{[(r)-hydroxy{[(1r,2r,3s,4r,5r,6s)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1 ,2-diyl dibutanoate
CCc1cccc(N)n1	PBV	6-ethylpyridin-2-amine
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	PBW	(1~{s},4~{s},5~{r})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol
Oc1ccc(Br)c(O)c1O	PBX	4-bromobenzene-1,2,3-triol
Nc1cc(Nc2cccc(Cl)c2)ncn1	PBY	n~4~-(3-chlorophenyl)pyrimidine-4,6-diamine
NC(=[NH2+])c1ccc(N)cc1	PBZ	p-amino benzamidine
C[N+](C)(C)CCO[P](O)(O)=O	PC	phosphocholine
CCOc1ccnc(CCNC(=S)Nc2ccc(C)cn2)c1F	PC0	1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-3-(5-methylpyridin-2-yl)thiourea
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	PC1	1,2-diacyl-sn-glycero-3-phosphocholine
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	PC2	di-stearoyl-3-sn-phosphatidylcholine
Cc1c(CCC(O)=O)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Co]468)C(=C7C)CCC(O)=O)c(CCC(O)=O)c5C)C(=C3C)CCC(O)=O	PC3	coproporphyrin i containing co(iii)
Cl[Pt--](Cl)(Cl)Cl	PC4	tetrachloroplatinate(ii)
CCCCC(=O)OC[C@H](CO[P]([S-])(=S)OCC[N+](C)(C)C)OC(=O)CCCC	PC5	1,2-di-n-pentanoyl-sn-glycero-3-dithiophosphocholine
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO[P]([O-])(=O)OCC[N+](C)(C)C	PC6	7-[(dodecanoyloxy)methyl]-4-hydroxy-n,n,n-trimethyl-9-oxo-3,5,8-trioxa-4-phosphadotriacontan-1-aminium 4-oxide
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](O)(=O)OCC[N+](C)(C)C	PC7	(7s)-4-hydroxy-n,n,n-trimethyl-9-oxo-7-[(palmitoyloxy)methyl]-3,5,8-trioxa-4-phosphahexacosan-1-aminium 4-oxide
CCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC	PC8	1,2-dioctanoyl-sn-glycero-3-phosphocholine
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCC[C@H](Br)[C@@H](Br)CCCCCCCCCCC	PC9	(7r,14s)-14,15-dibromo-4-hydroxy-n,n,n-trimethyl-9-oxo-7-[(palmitoyloxy)methyl]-3,5,8-trioxa-4-phosphahexacosan-1-aminium 4-oxide
OC(=O)[C@@H]1CCC(=O)N1	PCA	pyroglutamic acid
C[S](=O)(=O)c1cc(Cl)c(cc1Cl)c2cc(Cl)c(cc2Cl)[S](C)(=O)=O	PCB	4,4'-bis([h]methylsulfonyl)-2,2',5,5'-tetrachlorobiphenyl
OC(=O)[C@@H]1CCC(=O)N1	PCC	5-oxoproline
O.NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]4Nc5nc(N)nc(O)c5N[C@H]4C6=C3S[Mo](=O)(=O)S6)[C@@H](O)[C@H]2O	PCD	(molybdopterin-cytosine dinucleotide-s,s)-dioxo-aqua-molybdenum(v)
N[C@@H](CC1CCCCC1)[C@H](O)C[C@@H](CC#C)C(O)=O	PCE	2-(3-amino-4-cyclohexyl-2-hydroxy-butyl)-pent-4-ynoic acid
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	PCF	1,2-diacyl-sn-glycero-3-phoshocholine
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O	PCG	cyclic guanosine monophosphate
N[C@@H](CC1CCCCC1)[C@@H](O)COc2ccncc2	PCH	3-amino-4-cyclohexyl-1-(pyridin-4-yloxy)butan-2-ol
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	PCI	pentachlorophenol
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	PCJ	(2r)-3-{[(2s)-3-hydroxy-2-(palmitoylamino)propyl]thio}propane-1,2-diyl dihexadecanoate
CCCCCCCC[C@@H](Br)[C@@H](Br)CCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC[C@H](Br)[C@@H](Br)CCCCCCCC	PCK	(7r,18s,19r)-18,19-dibromo-7-{[(9s,10s)-9,10-dibromooctadecanoyl]oxy}-4-hydroxy-n,n,n-trimethyl-10-oxo-3,5,9-trioxa-4-p hosphaheptacosan-1-aminium 4-oxide
Cl[Pt]Cl	PCL	platinum(ii) di-chloride
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]2CN(CC2=O)C(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3	PCM	1-[n[(phenylmethoxy)carbonyl]-l-leucyl-4-[[n/n-[(phenylmethoxy)carbonyl]-/nl-leucyl]amino]-3-pyrrolidinone/n
CO\N=C(/C(=O)N[C@H](C=O)[C@@H]1N[C@@H](C(O)=O)C(C)(C)S1)c2csc(N)n2	PCN	2-{1-[2-(2-amino-thiazol-4-yl)-2-methoxyimino-acetylamino]-2-oxo-ethyl}-5,5-dimethyl-thiazolidine-4-carboxylic acid
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N\C=C/S	PCO	2,4-dihydroxy-n-[2-(2-mercapto-vinylcarbamoyl)-ethyl]-3,3-dimethyl-butyramide
O[C@H]1[C@@H](O)[C@H](C[C@@H]1CO[P](O)(O)=O)O[P@@](O)(=O)O[P](O)(O)=O	PCP	1-alpha-pyrophosphoryl-2-alpha,3-alpha-dihydroxy-4-beta-cyclopentane-methanol-5-phosphate
Oc1c(Cl)cc(cc1Cl)c2cc(Cl)c(O)c(Cl)c2	PCQ	3,5,3',5'-tetrachloro-biphenyl-4,4'-diol
Cc1ccc(O)cc1	PCR	p-cresol
N[C@@H](Cc1ccccc1)C(=O)CCl	PCS	phenylalanylmethylchloride
NC(=O)C[P](O)(O)=O	PCT	phosphonoacetamide
CN1C=CC(C=C1)=C2c3ccc4n3[Cu]56n7c2ccc7C(=C8C=CN(C)C=C8)c9ccc(n59)C(=C%10C=CN(C)C=C%10)c%11ccc(n6%11)C4=C%12C=CN(C)C=C%12	PCU	cu(ii)meso(4-n-tetramethylpyridyl)porphyrin
NCC[C@@H](O)[C@H](N1CCC1=O)C(O)=O	PCV	5-amino-3-hydroxy-2-(2-oxo-azetidin-1-yl)-pentanoic acid
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC	PCW	1,2-dioleoyl-sn-glycero-3-phosphocholine
NC(=N)NCCC[C@H](N1CCC1=O)C(O)=O	PCX	deoxyguanidinoproclavaminic acid
C[C@H](O)[C@]1(NC(=O)N(C)C)[C@@H](N)[C@H](Nc2cccc(c2)C(C)=O)[C@](O)(COC(=O)c3c(C)cccc3O)[C@]1(C)O	PCY	pactamycin
CO\N=C(/C(=O)N[C@H](C=O)[C@H]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2	PCZ	(2r)-2-[(1r)-1-{[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-methylidene-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
[Pd++]	PD	palladium ion
CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3	PD1	1-tert-butyl-3-[6-(3,5-dimethoxy-phenyl)-2-(4-diethylamino-butylamino)-pyrido[2,3-d]pyrimidin-7-yl]-urea
OC(=O)c1ccnc(c1)C(O)=O	PD2	pyridine-2,4-dicarboxylic acid
Nc1ncnc2n(nc(Cc3cccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c3)c12)C5CCCC5	PD3	1-{3-[(4-amino-1-cyclopentyl-1h-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
CCCOCCN1C(=O)C(=Nc2ccc(nc12)c3ccc(OC)nc3)NCCN4CCOCC4	PD4	6-(6-methoxypyridin-3-yl)-2-[(2-morpholin-4-ylethyl)amino]-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4h)-one
CC(C)n1nc(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4c(N)ncnc14	PD5	1-{4-[4-amino-1-(1-methylethyl)-1h-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
CCCCN1C=CC(=O)c2c(N)nc(cc12)c3ccccc3	PD6	5-amino-1-butyl-7-phenyl-1,6-naphthyridin-4(1h)-one
CCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCC	PD7	(2r)-3-(phosphonooxy)propane-1,2-diyl diheptanoate
NC1=Nc2ncc(CNc3ccc(cc3)C(=O)O[P](O)(O)=O)nc2C(=O)N1	PD8	phosphorylated dihydropteroate
CCN(CC)C(=O)C(=C/c1cc(O)c(O)c(c1)[N+]([O-])=O)/C#N	PD9	(~{e})-2-cyano-~{n},~{n}-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide
C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	PDA	2-[(3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl)-amino]-propionic acid
C[C@H](CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F	PDB	1-(2-chlorophenyl)-6-[(2r)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
OC(=O)c1cccc(n1)C(O)=O	PDC	pyridine-2,6-dicarboxylic acid
C[C@@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	PDD	n-(5'-phosphopyridoxyl)-d-alanine
C[C@H](NC(=O)CCC[P@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O	PDE	para-nitrophenyl phosphonobutanoyl d-alanine
OC(=O)[C@@H]1CC(F)(F)CN1	PDF	4,4-difluoro-l-proline
Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CCC(O)=O)C(O)=O)c1O	PDG	n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-d-glutamic acid
N[C@@H](CO)Cc1ccccc1	PDH	(2s)-2-amino-3-phenyl-1-propanol
OCCCO[P](O)(O)=O	PDI	phosphoric acid mono-(3-hydroxy-propyl) ester
CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)CO)OC(=O)CCCCCCCCCCCCCCC	PDJ	(2r)-3-{[(2r)-2-amino-3-hydroxypropyl]thio}propane-1,2-diyl dihexadecanoate
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCNC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)OC(=O)CCCCCCCCCCCCC	PDK	(10s,13r)-3-{2-[{2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino]ethyl}-10-hydroxy-5,16-dioxo-13-(tetradecanoyloxy)-9,11,15-trioxa-3,6-diaza-10-phosphanonacosan-1-oic acid 10-oxide
C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	PDL	n-(5'-phosphopyridoxyl)-l-alanine
O[C@@H](CCC(O)=O)Nc1ccc(cc1)N2C(=O)CCC2=O	PDM	4-[4-(2,5-dioxo-pyrrolidin-1-yl)-phenylamino]-4-hydroxy-butyric acid
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)\C(O)=C\O	PDN	17,21-dihydroxypregna-1,4-diene-3,11,20-trione
OCCCO	PDO	1,3-propandiol
Cc1ncc(CO[P@@](O)(=O)O[P](O)(O)=O)c(C=O)c1O	PDP	pyridoxal-5'-diphosphate
C[C@H](N)[C@@H]1CCN(C1)c2c(C)c3N(C4CC4)C(=O)N(N)C(=O)c3cc2F	PDQ	3-amino-7-{(3r)-3-[(1s)-1-aminoethyl]pyrrolidin-1-yl}-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4(1h,3h)-dione
COc1cc2n(C)cc(c3[nH]c4nccc(Cl)c4c3)c2nc1OC	PDR	3-(4-chloro-1h-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methyl-1h-pyrrolo[3,2-b]pyridine
CN(C)CCCn1c(C)c(c2ccccc12)C3=C(C(=O)NC3=O)c4c(C)[nH]c5ccccc45	PDS	3-{1-[3-(dimethylamino)propyl]-2-methyl-1h-indol-3-yl}-4-(2-methyl-1h-indol-3-yl)-1h-pyrrole-2,5-dione
SCCCS	PDT	1,3-propanedithiol
CC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	PDU	5(1-propynyl)-2'-deoxyuridine-5-monophosphate
O[V]1([O-])([O-])O[V]([O-])([O-])O1	PDV	divanadate ion
COC(=O)[C@H]1CCCN1	PDW	methyl d-prolinate
OC[C@H]1O[C@H](O)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]1O	PDX	2,3-di-o-sulfo-alpha-d-glucopyranose
CCOc1ccc(Nc2n3nccc3nc(N[C@H]4CCCNC4)c2C)cc1	PDY	n~7~-(4-ethoxyphenyl)-6-methyl-n~5~-[(3s)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
Fc1c(CC2=NNC(=O)C=C2)ccc(Cl)c1Oc3ccccc3	PDZ	6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2h)-one
NC1=Nc2nccnc2C(=O)N1	PE0	pterine
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCCCN)C(O)=O)c1O	PE1	n~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-l-lysine
NC1=Nc2n(CCC(CO)CO)cnc2C(=O)N1	PE2	9-(4-hydroxy-3-(hydroxymethyl)but-1-yl)guanine
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	PE3	3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxahentetracontane-1,41-diol
CCOCCOCCOCCOCCOCCOCCOCCO	PE4	2-{2-[2-(2-{2-[2-(2-ethoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethanol
CCOCCOCCOCCOCCOCCOCCOCCOCCO	PE5	3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol
OCCOCCOCCOCCOCCOCCO[P](O)(O)=O	PE6	phosphoryl-hexaethylene glycol
OCCOCCOCCOCCOCCOCCOCCS	PE7	1-deoxy-1-thio-heptaethylene glycol
OCCOCCOCCOCCOCCOCCOCCOCCO	PE8	3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol
CCCCCO	PE9	pentan-1-ol
[NH3+]CCc1ccccc1	PEA	2-phenylethylamine
CC[C@@H]1[C@@H](C)C(=O)N\C1=C/C2=N\C(=C/c3[nH]c(C[C@H]4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O	PEB	phycoerythrobilin
CCCCCSSC[C@H](N)C(O)=O	PEC	s,s-pentylthiocysteine
CC[C@H](O)[C@H](O)CO[P](O)(O)=O	PED	pentane-3,4-diol-5-phosphate
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC	PEE	1,2-dioleoyl-sn-glycero-3-phosphoethanolamine
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC	PEF	di-palmitoyl-3-sn-phosphatidylethanolamine
OCCOCCO	PEG	di(hydroxyethyl)ether
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC	PEH	di-stearoyl-3-sn-phosphatidylethanolamine
CCCCC(O)=O	PEI	pentanoic acid
[O-][I](=O)(=O)=O	PEJ	periodate
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCCN)OC(=O)CCC\C=C/C/C=C\C\C=C/C/C=C\CCCCC	PEK	(1s)-2-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(stearoyloxy)methyl]ethyl (5e,8e,11e,14e)-icosa-5,8,11,14-tetraenoate
OCCc1ccccc1	PEL	2-phenyl-ethanol
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O	PEM	2-[p-[2-p-chlorobenzamido)ethyl]phenoxy]-2-methylpropionic acid
OO	PEO	hydrogen peroxide
OC(=O)C(=C)O[P](O)(O)=O	PEP	phosphoenolpyruvate
C[C@H](O[P](O)(O)=O)C(O)=O	PEQ	l-phospholactate
[O-][O-]	PER	peroxide ion
NC(=N)c1ccc(OCCOCCOc2ccc(cc2)C(N)=N)cc1	PET	1,5-di(4-amidinophenoxy)-3-oxa-pentane
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	PEU	2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-heptacosaoxadooctacontan-82-ol
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](O)(=O)OCCN	PEV	(1s)-2-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(palmitoyloxy)methyl]ethyl stearate
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCC[C@H](Br)[C@@H](Br)CCCCCCCC	PEW	(1r)-2-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(palmitoyloxy)methyl]ethyl (9s,10s)-9,10-dibromooctadecanoate
CCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCCN)OC(=O)CCCCCCCCC	PEX	1,2-didecanoyl-sn-glycero-3-phosphoethanolamine
c1ccc2c(c1)ccc3ccccc23	PEY	phenanthrene
CC[C@@H](O[P](O)(O)=O)C(O)=O	PEZ	2-(phosphonooxy)butanoic acid
Nc1ccc2cc3ccc(N)cc3[nH+]c2c1	PF	proflavine
Cc1c(O)cccc1C(O)=O	PF0	3-hydroxy-2-methylbenzoic acid
Cc1ncc(CN(CCO)C=O)c(N)n1	PF1	n-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-(2-hydroxyethyl)formamide
FC1(F)CCN(C1)C(=O)[C@@H]2C[C@@H](CN2)N3CCN(CC3)c4ncccn4	PF2	2-(4-{(3s,5s)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl}piperazin-1-yl)pyrimidine
OC(=O)C[C@@H](NC(=O)c1scc(c1)c2ccc(cc2)c3ccncc3)c4ccccc4	PF3	(2r)-3-({[4-[(pyridin-4-yl)phenyl]-thien-2-yl}carboxamido)(phenyl)propanoic acid
COc1ccc(cc1)c2[nH]c(nc2c3ccc(OC)cc3)c4sccc4	PF4	4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1h-imidazole
N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(O)=O	PF5	2,3,4,5,6-pentafluoro-l-phenylalanine
C(Oc1ccc(cc1)c2n[nH]cc2Cc3ccncc3)c4ccc5ccccc5n4	PF6	2-({4-[4-(pyridin-4-ylmethyl)-1h-pyrazol-3-yl]phenoxy}methyl)quinoline
OC(=O)N1CCC(CC1)Cc2cnc3ccccc3c2	PF7	4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid
C(Oc1ccc(cc1)c2n[nH]cc2c3ccncc3)c4ccc5ccccc5n4	PF8	2-{[4-(4-pyridin-4-yl-1h-pyrazol-3-yl)phenoxy]methyl}quinoline
Cn1cc(c2ccncc2)c(n1)c3ccc(OCc4ccc5ccccc5n4)cc3	PF9	2-{[4-(1-methyl-4-pyridin-4-yl-1h-pyrazol-3-yl)phenoxy]methyl}quinoline
CC(C)c1cc(Oc2c(C)cc(cc2C)N3N=CC(=O)NC3=O)ccc1O	PFA	[4-(4-hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-6-azauracil
OCc1c(F)c(F)c(F)c(F)c1F	PFB	2,3,4,5,6-pentafluorobenzyl alcohol
CC(=O)[N@@]1CCC[C@@H]2NC(=O)CNC(=O)[C@@H](Cc3ccccc3)NC(=O)CNC(=O)[C@@H]4CCC[N@@](O[Fe](O1)O[N@](CCC[C@H](NC2=O)C(=O)N4)C(=O)C)C(=O)C	PFC	phenylferricrocin-iron
CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O	PFD	5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]pyrimidine-2,4,6(1h,3h,5h)-trione
CCOc1cc2ncnc(Nc3cccc(c3)c4csc(CO)n4)c2cc1OCC	PFE	{4-[3-(6,7-diethoxy-quinazolin-4-ylamino)-phenyl]-thiazol-2-yl}-methanol
N[C@@H](Cc1ccc(F)cc1)C(O)=O	PFF	4-fluoro-l-phenylalanine
NC1=NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)ccc2N1	PFG	10-parpargyl-5,8-dideazafolate-4-glutamic acid
COc1cc2ncnc(N3CC[C@H](C3)Oc4ccc5ccccc5c4)c2cc1OC	PFH	6,7-dimethoxy-4-[(3r)-3-(2-naphthyloxy)pyrrolidin-1-yl]quinazoline
CC(C)Oc1ccc(CC[C@]2(CC(=CC(=O)O2)O)C3CCCC3)cc1F	PFI	(6s)-6-cyclopentyl-6-[2-(3-fluoro-4-isopropoxyphenyl)ethyl]-4-hydroxy-5,6-dihydro-2h-pyran-2-one
COc1cc2ncnc(N3CC[C@H](C3)Oc4cnc5ccccc5n4)c2cc1OC	PFJ	6,7-dimethoxy-4-[(3r)-3-(quinoxalin-2-yloxy)pyrrolidin-1-yl]quinazoline
COc1cc2cncnc2cc1OCCc3ccc4ccccc4n3	PFK	6-methoxy-7-[2-(quinolin-2-yl)ethoxy]quinazoline
CC(C)c1cccc(C(C)C)c1O	PFL	2,6-bis(1-methylethyl)phenol
Cc1ncc(CO[P](O)(O)=O)c(/C=C/C(O)=C/C[C@H](N)C(O)=O)c1O	PFM	1-amino-7-(2-methyl-3-oxido-5-((phosphonoxy)methyl)-4-pyridoxal-5-oxo-6-heptenate
C[C@@H](C(O)=O)c1cccc(Oc2ccccc2)c1	PFN	fenoprofen
Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCN(CC4)Cc5ccon5	PFO	4-{4-(4-fluorophenyl)-1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1h-imidazol-5-yl}pyrimidin-2-amine
COc1ccc(cc1)c2oc3ncnc(NCCO)c3c2c4ccc(OC)cc4	PFP	2-[5,6-bis-(4-methoxy-phenyl)-furo[2,3-d]pyrimidin-4-ylamino]-ethanol
OCCNc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12	PFQ	2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethanol
COc1cc2ncnc(N3CCC[C@H](C3)c4ccccc4)c2cc1OCCc5ccccn5	PFR	7-methoxy-4-[(3s)-3-phenylpiperidin-1-yl]-6-[2-(pyridin-2-yl)ethoxy]quinazoline
CCCCCCCCCCCCCCCCOC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(C)=O	PFS	(2r)-2-(acetyloxy)-3-(hexadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate
Oc1ccc(c(O)c1)C(=O)N2Cc3ccccc3C2	PFT	4-(1,3-dihydro-2h-isoindol-2-ylcarbonyl)benzene-1,3-diol
NC(=O)c1[nH]nc([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1O	PFU	(1s)-1,4-anhydro-1-(5-carbamoyl-4-hydroxy-1h-pyrazol-3-yl)-5-o-phosphono-d-ribitol
CC(C)(O/N=C(C(=O)N[C@H](C=O)[C@@H](CNC(=O)NCC1=CC(=O)C(=CN1O)O)N[S](O)(=O)=O)/c2csc(N)n2)C(O)=O	PFV	(6r,7s,10z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid
COc1cc2ncnc(N3CCC[C@H](C3)c4ccccc4)c2cc1OCCc5ccc6ccccc6n5	PFW	7-methoxy-4-[(3s)-3-phenylpiperidin-1-yl]-6-[2-(quinolin-2-yl)ethoxy]quinazoline
NCCOCCOCC(O)=O	PFX	2-[2-(2-azanylethoxy)ethoxy]ethanoic acid
Cc1[nH]c(\C=C2/C(=O)Nc3ccc(cc23)[S](=O)(=O)Cc4c(Cl)cccc4Cl)c(C)c1C(=O)N5CCC[C@H]5CN6CCCC6	PFY	(3z)-5-[(2,6-dichlorobenzyl)sulfonyl]-3-[(3,5-dimethyl-4-{[(2s)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-1h-pyrrol-2-yl)methylidene]-1,3-dihydro-2h-indol-2-one
CCCCCC[C@](O)(Cn1ccnc1)c2ccc(Cl)cc2Cl	PFZ	1-(n-imidazolyl)-2-hydroxy-2-(2,3-dichlorophenyl)octane
COCCOCCO	PG0	2-(2-methoxyethoxy)ethanol
CC1(C)S[C@@H](N[C@H]1C([O-])=O)[C@H](NC(=O)Cc2ccccc2)C(=O)OC[C@H](N)C([O-])=O	PG1	penicillin g acyl-serine
CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O	PG2	prostaglandin d2
NC(=[NH2+])NCCCO	PG3	guanidine-3-propanol
OCCOCCOCCOCCO	PG4	tetraethylene glycol
COCCOCCOCCOC	PG5	1-methoxy-2-[2-(2-methoxy-ethoxy]-ethane
COCCOCCOCCOCCOCCOC	PG6	1-(2-methoxy-ethoxy)-2-{2-[2-(2-methoxy-ethoxy]-ethoxy}-ethane
Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c2n1	PG7	((2r,3r,5r)-5-(2-amino-6-hydroxy-9h-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl)methyl dihydrogen phosphate
CCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OC[C@H](O)CO)OC(=O)CCCCCCC	PG8	1,2-dioctanoyl-sn-glycero-3-[phospho-rac-(1-glycerol)
N[C@@H](C(O)=O)c1ccccc1	PG9	d-phenylglycine
OC(=O)CO[P](O)(O)=O	PGA	2-phosphoglycolic acid
ONC(=O)CO[P](O)(O)=O	PGC	o-phosphoglycolohydroxamate
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]5NC6=NC(=NC(=O)C6=N[C@H]5C(=C4S)S)N)[C@@H](O)[C@H]3O	PGD	2-amino-5,6-dimercapto-7-methyl-3,7,8a,9-tetrahydro-8-oxa-1,3,9,10-tetraaza-anthracen-4-one guanosine dinucleotide
OCCOCCOCCO	PGE	triethylene glycol
CCOCCOCCOCCOC	PGF	2,5,8,11-tetraoxatridecane
OC(=O)CNC(=O)CCC[P@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O	PGG	para-nitrophenylphosphonobutanoyl-glycine
ONC(=O)CO[P](O)(O)=O	PGH	phosphoglycolohydroxamic acid
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]c(CCc3ccccc3)c[n+]12	PGI	(5r,6r,7s,8s)-5-(hydroxymethyl)-2-(2-phenylethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-6,7,8-triol
CCOCN1OC(=O)C(=C1c2ccnc(Oc3ccccc3O)n2)c4ccc(F)cc4	PGJ	2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]isoxazol-5(2h)-one
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC[C@H](Br)[C@@H](Br)CCCCCCCC	PGK	(1r)-2-{[{[(2r)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(palmitoyloxy)methyl]ethyl (9s,10s)-9,10-dibromooctadecanoate
NC[P](O)(O)=O	PGL	(aminomethyl)phosphonic acid
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P]([O-])(=O)OC[C@@H](O)CO	PGM	1-myristoyl-2-hydroxy-sn-glycero-3-[phospho-rac-(1-glycerol)]
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O[P](O)(O)=O)[C@@H](CO[P](O)(O)=O)O3	PGN	2'-deoxyguanosine-3',5'-diphosphate
C[C@H](O)CO	PGO	s-1,2-propanediol
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O	PGP	guanosine-3',5'-diphosphate
C[C@H](O)CO	PGQ	s-1,2-propanediol
C[C@@H](O)CO	PGR	r-1,2-propanediol
O[C@@H]1[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]1O)n2cnc3c(S[P](O)(O)=O)[nH+]cnc23	PGS	2-deazo-6-thiophosphate guanosine-5'-monophosphate
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](O)(=O)OC[C@H](O)CO	PGT	(1s)-2-{[{[(2r)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(palmitoyloxy)methyl]ethyl stearate
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCC(O)=O)C(O)=O)c1O	PGU	n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-l-glutamic acid
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC\C=C/CCCCCC	PGV	(1r)-2-{[{[(2s)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(palmitoyloxy)methyl]ethyl (11e)-octadec-11-enoate
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC	PGW	(1r)-2-{[(s)-{[(2s)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9z)-octadec-9-enoate
CCCCC[C@H](OO)/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O	PGX	7-[6-(3-hydroperoxy-oct-1-enyl)-2,3-dioxa-bicyclo[2.2.1]hept-5-yl]-hept-5-enoic acid
N[C@@H](C(O)=O)c1ccccc1	PGY	phenylglycine
CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@H]1O[P](O)(=O)OCc3ccccc3	PGZ	methyl 2-o-[(s)-(benzyloxy)(hydroxy)phosphoryl]-3-deoxy-3-{[(4-methylphenyl)carbonyl]amino}-1-thio-beta-d-galactopyranoside
N[C@@H](Cc1ccccc1)[P@@](O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)C(O)=O	PH0	n-{(2s)-3-[(r)-[(1r)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-l-phenylalanine
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC[C@@H](C)OCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C	PH1	1,2-[di-2,6,10,14-tetramethyl-hexadecan-16-oxy]-propane
NC1=NC2=C(N=C(CO)CN2)C(=O)N1	PH2	2-amino-6-hydroxymethyl-7,8-dihydro-3h-pteridin-4-one
ONC(=N)Nc1ccc(Cl)cc1	PH3	n-(chlorophenyl)-n'-hydroxyguanidine
ON(CCCO[P](O)(O)=O)C(=O)CO[P](O)(O)=O	PH4	3-{hydroxy[(phosphonooxy)acetyl]amino}propyl dihydrogen phosphate
CCC(=O)N[C@@H]1[C@@H](O)C[C@@](OCc2ccccc2)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	PH5	benzyl 3,5-dideoxy-5-(propanoylamino)-d-glycero-alpha-d-galacto-non-2-ulopyranosidonic acid
OC(=O)[C@@H]1C[C@H](CN1)C2CCCCC2	PH6	(4s)-4-cyclohexyl-l-proline
OC(=O)C(/NC(=O)c1ccccc1)=C/c2ccc(Oc3ccccc3Br)cc2	PH7	(2z)-2-(benzoylamino)-3-[4-(2-bromophenoxy)phenyl]-2-propenoic acid
N[C@@H](CCCc1ccccc1)C(O)=O	PH8	5-phenyl-l-norvaline
OC(=O)[C@@H](Cc1ccc(Oc2ccccc2Br)cc1)NC(=O)C34CC5CC(CC(C5)C3)C4	PH9	(2z)-2-[(1-adamantylcarbonyl)amino]-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid
N[C@@H](Cc1ccccc1)C=O	PHA	phenylalaninal
OC(=O)c1ccc(O)cc1	PHB	p-hydroxybenzoic acid
C[C@H](N(C)C=O)c1ccccc1	PHC	n-methyl-n-(methylbenzyl)formamide
N[C@@H](CC(=O)O[P](O)(O)=O)C(O)=O	PHD	aspartyl phosphate
N[C@@H](Cc1ccccc1)C(O)=O	PHE	phenylalanine
[NH-][C@@H](Cc1ccccc1)C([O-])=O	PHE_LEO2	l-phenylalanine c-terminal deprotonated fragment
[NH-][C@@H](Cc1ccccc1)C(O)=O	PHE_LEO2H	l-phenylalanine c-terminal protonated fragment
N[C@@H](Cc1ccccc1)C(O)=O	PHE_LFOH	l-phenylalanine free neutral
[NH3+][C@@H](Cc1ccccc1)C([O-])=O	PHE_LFZW	l-phenylalanine free zwitterion
[NH-][C@@H](Cc1ccccc1)[C-]=O	PHE_LL	l-phenylalanine-linking embedded fragment
[NH3+][C@@H](Cc1ccccc1)[C-]=O	PHE_LSN3	l-phenylalanine n-terminal protonated fragment
O[Hf]123O[P@@]4(=O)O[Hf]5(O)(O)(O)(O1)O[Hf]67(O)(O4)(O[Hf]8(O)(O)(O)O[Hf](O)(O)(O)(O2)(O6)[O]378)O5	PHF	hf-oxo-phosphate cluster phf
[Hg]c1ccccc1	PHG	phenylmercury
Clc1c(Cl)c(Cl)c2C(=O)OCc2c1Cl	PHH	4,5,6,7-tetrachloro-phthalide
N[C@@H](Cc1ccc(I)cc1)C(O)=O	PHI	iodo-phenylalanine
NOC(=O)Nc1ccccc1	PHJ	n-[(aminooxy)carbonyl]-n-phenylamine
N[C@@H](Cc1ccccc1)[C@@H](O)CCl	PHK	(2r,3s)-3-amino-1-chloro-4-phenyl-butan-2-ol
N[C@H](CO)Cc1ccccc1	PHL	l-phenylalaninol
N[C@@H](Cc1ccccc1)C(=O)CCl	PHM	(3s)-3-amino-1-chloro-4-phenylbutan-2-one
c1cnc2c(c1)ccc3cccnc23	PHN	1,10-phenanthroline
CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c5[C@@H](C(=O)OC)C(=O)c6c(C)c([nH]c56)cc1n2)c(C)c3C=C	PHO	pheophytin a
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[P@@](O)(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)OCc4ccccc4)C(C)C	PHP	(2-phenyl-1-carbobenzyl-oxyvalyl-amino)-ethyl-phosphinic acid
ClC(=O)OCc1ccccc1	PHQ	benzyl chlorocarbonate
OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)N(CCCCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O	PHR	3-(1,3,7-trihydro-9-d-ribityl-2,6,8-purinetrione-7-yl ) hexane 1-phosphate
O[PH](O)=O	PHS	phosphonic acid
OC(=O)c1ccccc1C(O)=O	PHT	phthalic acid
NC(=O)Nc1ccccc1	PHU	1-phenylurea
COCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)[P](O)(O)=O	PHV	n-[(benzyloxy)carbonyl]-beta-phenyl-d-phenylalanyl-n-[(1s)-4-methoxy-1-phosphonobutyl]-l-prolinamide
CO\C=C\C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)[P](O)(O)(Oc5ccccc5)Oc6ccccc6	PHW	n-[(benzyloxy)carbonyl]-beta-phenyl-d-phenylalanyl-n-{(1s,3e)-1-[dihydroxy(diphenoxy)-lambda~5~-phosphanyl]-4-methoxybut-3-en-1-yl}-l-prolinamide
OC(=O)CCCN\C=C1/N=C(OC1=O)c2ccccc2	PHX	4-{[(z)-(5-oxo-2-phenyl-1,3-oxazol-4(5h)-ylidene)methyl]amino}butanoic acid
C[C@@H](N)[P@@](=O)(C[C@H](C)C(O)=O)O[P](O)(O)=O	PHY	1(s)-aminoethyl-(2-carboxypropyl)phosphoryl-phosphinic acid
NNc1ccccc1	PHZ	1-phenylhydrazine
O[P]([O-])([O-])=O	PI	hydrogenphosphate ion
CC[C@@H](C)[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc2ccc(cc2)C(N)=N	PI0	(2s)-n-[(4-carbamimidoylphenyl)methyl]-2-[[(2r,3r)-3-methyl-2-(phenylmethylsulfonylamino)pentanoyl]amino]pentanediamide
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@@H]2Cc3ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N2)cc3)C(=O)N[C@@H](C(C)C)C(N)=O	PI1	1-[2-(8-carbamoylmethyl-6,9-dioxo-2-oxa-7,10-diaza-bicyclo[11.2.2] heptadeca-1(16),13(17),14-trien-11-yl)-2-hydroxy-ethyl]-pyrrolidine-2-carboxylic acid [1-(1-carbamoyl-2-methyl-propylcarbamoyl)-2-methyl-butyl]-amide
CC(C)CCNC[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2	PI2	2-{11-[1-hydroxy-2-(3-methyl-butylamino)-ethyl]-6,9-dioxo-2-oxa-7,10-diaza-bicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-8-yl}-acetamide
CC(C)CCNC[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2	PI3	11-[1-hydroxy-2-(3-methyl-butylamino)-ethyl]-8-isopropyl-2-oxa-7,10-diaza-bicyclo[11.2.2]heptadeca-1(16),13(17),14-triene-6,9-dione
CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@@H]2Cc3ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N2)cc3	PI4	1-[2-(8-carbamoylmethyl-6,9-dioxo-2-oxa-7,10-diaza-bicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-11-yl)-2-hydroxy-ethyl]-piperidine-2-carboxylic acid tert-butylamide
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](C(C)C)N4CCCC4=O	PI5	n-[3-(8-sec-butyl-7,10-dioxo-2-oxa-6,9-diaza-bicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-11-ylamino)-2-hydroxy-1-(4-hydroxy-benzyl)-propyl]-3-methyl-2-(2-oxo-pyrrolidin-1-yl)-butyramide
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C	PI6	[1-benzyl-3-(8-sec-butyl-7,10-dioxo-2-oxa-6,9-diaza-bicyclo[11.2.2] heptadeca-1(16),13(17),14-trien-11-ylamino)-2-hydroxy-propyl]-carbamic acid tert-butyl ester
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)CC)C(C)C	PI7	n-[3-(8-sec-butyl-7,10-dioxo-2-oxa-6,9-diaza-bicyclo[11.2.2] heptadeca-1(16),13(17),14-trien-11-yamino)-2-hydroxy-1-(4-hydroxy-benzyl)-propyl]-3-methyl-2-propionylamino-butyramide
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCCCNC1=O)cc2)NC[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45	PI8	n-13-[(10s,13s)-9,12-dioxo-10-(2-butyl)-2-oxa-8,11-diazabicyclo [13.2.2] nonadeca-15,17,18-triene] (2r)-benzyl-(4s)-hydroxy-5-aminopentanoic (1r)-hydroxy-(2s)-indaneamide
CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)[S](=O)(=O)c3ccc(N)cc3	PI9	(10s,13s,1'r)-13-[1'-hydroxy-2'-(n-p-aminobenzenesulfonyl-1''-amino-3''-methylbutyl)ethyl]-8,11-dioxo-10-isopropyl-2-oxa-9,12-diazabicyclo [13.2.2]nonadeca-15,17,18-triene
C[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O	PIA	[(4z)-2-[(1s)-1-aminoethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
CCCC(=O)OC[C@@H](CO[P@@](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC	PIB	2-(butanoyloxy)-1-{[(hydroxy{[2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]methyl}ethyl butanoate
OC(=O)c1ccc2cc(ccc2c1)C(F)(F)[P](O)(O)=O	PIC	6-(difluoro-phosphono-methyl)-naphthalene-2-carboxylic acid
CC(=O)O[C@H]1CC(C)(C)[C](=[C@]=[CH]/C(C)=C/C=C/C=C/C=C(C)/C=C/2OC(=O)C(=C/2)/C=C/[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)[C@](C)(O)C1	PID	peridinin
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C\CCCCCCCC	PIE	1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoinositol
CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC	PIF	(2r)-3-{[(s)-hydroxy{[(1r,2r,3r,4r,5s,6r)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate
OCCOCCOCCO	PIG	2-[2-(2-hydroxy-ethoxy)-ethoxy]-ethanol
Ic1ccccc1	PIH	iodobenzene
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	PII	2-[(hydroxy{[(2r,3r,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1-[(palmitoyloxy)methyl]ethyl heptadecanoate
CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P](O)(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	PIJ	[(2s)-1-hexadecanoyloxy-3-[hydroxy-[(2s,3r,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] heptadecanoate
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	PIK	(2s)-3-{[(r)-hydroxy{[(1r,2r,3s,4r,5r,6s)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dihexadecanoate
COc1ccc(cc1OC2CCCC2)C(=O)Nc3c(Cl)cncc3Cl	PIL	3-(cyclopentyloxy)-n-(3,5-dichloropyridin-4-yl)-4-methoxybenzamide
[nH]1cncc1c2ccccc2	PIM	4-phenyl-1h-imidazole
O[S](=O)(=O)CCN1CCN(CC1)CC[S](O)(=O)=O	PIN	piperazine-n,n'-bis(2-ethanesulfonic acid)
CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC	PIO	[(2r)-2-octanoyloxy-3-[oxidanyl-[(1r,2r,3s,4r,5r,6s)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate
C1CCNCC1	PIP	piperidine
Cn1c(N)nc2ncc(cc12)c3ccccc3	PIQ	2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine
Nc1ccc(cc1)[C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O	PIR	2-(4-amino-phenyl)-5-hydroxymethyl-pyrrolidine-3,4-diol
O[P](O)(=O)O[P@](O)([S-])=O	PIS	trihydrogen thiodiphosphate
Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1	PIT	piceatannol
Cc1cc(C)[n+](CCc2ccc(cc2)[S](N)(=O)=O)c(C)c1	PIU	1-{2-[4-(aminosulfonyl)phenyl]ethyl}-2,4,6-trimethylpyridinium
CC(C)(C)C(O)=O	PIV	pivalic acid
c1ccc(cc1)n2ccnc2	PIW	1-phenyl-1h-imidazole
OC(=O)N1CCC(CC1)Cc2cccc(Oc3ccc(cn3)C(F)(F)F)c2	PIX	4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid
[nH]1ccnc1c2ccccc2	PIY	2-phenyl-1h-imidazole
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	PIZ	(2s)-3-{[(r)-{[(1s,2s,3r,4s,5s,6s)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl dihexadecanoate
Cc1cc2ncccc2nc1N	PJ0	3-methyl-1,5-naphthyridin-2-amine
CN(C[C@@H](O)Cn1ccnc1)c2ccc(Cl)cc2	PJ1	(2r)-1-[(4-chlorophenyl)(methyl)amino]-3-(1h-imidazol-1-yl)propan-2-ol
CCCCC[C@H](O)C\C=C/1[C@@H](C\C=C/CCCC(O)=O)C=CC/1=O	PJ2	(5z,12z,15s)-15-hydroxy-11-oxoprosta-5,9,12-trien-1-oic acid
CN1CN([C@@H]2O[C@H](CO[P](O)(=O)n3cnc(C[C@H](N)C(O)=O)c3)[C@@H](O)[C@H]2O)C4=C1C(=O)NC(=N4)N	PJ3	(2~{s})-2-azanyl-3-[1-[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-4-yl]propanoic acid
CN1CCN(CC1)[C@H]2N=C(Cl)Cc3ccccc23	PJ4	(1s)-3-chloro-1-(4-methylpiperazin-1-yl)-1,4-dihydroisoquinoline
OC[C@@H]1C[C@H](O)[C@H](O)[C@H]1O	PJ5	(1~{s},2~{s},3~{s},4~{s})-4-(hydroxymethyl)cyclopentane-1,2,3-triol
CO[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34	PJ6	(4s)-6-chloro-n-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2h-1-benzopyran-4-carboxamide
Nc1coc(c1)C(O)=O	PJ7	4-aminofuran-2-carboxylic acid
CCCCCCCCCCCCCCCCC	PJ8	heptadecane
COc1cc(C(O)=O)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C	PJA	4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11h-dibenzo[b,e][1,4]dioxepine-6-carboxylic acid
COc1ccc(O)c(c1)C2=NNC(=S)N2NCc3ccccc3C(O)=O	PJB	2-[[[3-(5-methoxy-2-oxidanyl-phenyl)-5-sulfanylidene-1~{h}-1,2,4-triazol-4-yl]amino]methyl]benzoic acid
FC(F)(F)c1cnc(nc1C2=C(C(=O)NC2=O)c3c[nH]c4ccccc34)N5CCC(=O)CC5	PJC	3-(1h-indol-3-yl)-4-[2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-1h-pyrrole-2,5-dione
C[S](=O)(=O)Cc1c(Cl)cccc1Cl	PJD	1,3-dichloro-2-[(methylsulfonyl)methyl]benzene
N[C@@H](C[C@@H]1CCNC1=O)/C=C/C(O)=O	PJE	(e,4s)-4-azanyl-5-[(3s)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid
Clc1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(c4)C#N)C3)N5CCN=C25)cc1	PJF	3-{[(10r)-4-[(4-chlorophenyl)methyl]-5-oxo-1,2,4,5,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-7(6h)-yl]methyl}benzonitrile
NCCNC12CC3CC(CC(C3)C1)C2	PJG	n~1~-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]ethane-1,2-diamine
CNC(=O)c1cccnc1	PJH	~{n}-methylpyridine-3-carboxamide
CN\1c2ccccc2C(C)(C)C\1=C\C=C\C3=[N+](CCCCCC(=O)NCCOCCOCCCCCCCl)c4ccccc4C3(C)C	PJI	~{n}-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-6-[3,3-dimethyl-2-[(~{e})-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]indol-1-ium-1-yl]hexanamide
N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc2ccccc2)C(O)=O	PJJ	(2r,4s,5s)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoic acid
OC(=O)[C@H]1CCN(C1)c2ccc(Cl)c(c2)C(F)(F)F	PJK	(3~{s})-1-[4-chloranyl-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
O\C=C\C(=O)N=CCC(O)=O	PJL	(3~{e})-3-[(~{e})-3-oxidanylprop-2-enoyl]iminopropanoic acid
Fc1ccc(cc1)c2ccc([C@H](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)c6cc(F)cc(c6)c7ncncc7F)c(Cl)c2	PJM	n-[(1r)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1h-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide
Oc1ccccc1N2[C@H](c3ccc(cc3)[N+]([O-])=O)C(=C(O)C2=O)C(=O)c4ccccc4	PJN	(5r)-4-benzoyl-3-hydroxy-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)-1,5-dihydro-2h-pyrrol-2-one
CCc1oc2ccccc2c1C(=O)c3cc(I)c(O)c(I)c3	PJO	benziodarone
CCN(CC)[S](=O)(=O)c1ccc(C)cc1	PJP	n,n-diethyl-4-methylbenzene-1-sulfonamide
CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4cccc(OC(F)(F)F)c4)nc12	PJQ	7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]1C2CCC(F)(F)CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S+](O)(O)=O	PJR	[(1~{s},2~{r})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{n}-[(2~{s})-1-[[(1~{s},2~{s})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
CN(Cc1c(F)cccc1Cl)C(=O)c2ccnc(C)n2	PJS	n-[(2-chloro-6-fluorophenyl)methyl]-n,2-dimethylpyrimidine-4-carboxamide
Cc1sc2N=C3N(CC[C@@]3(O)C(=O)c2c1)c4ccc(cc4)N5CCOCC5	PJT	(9~{s})-5-methyl-12-(4-morpholin-4-ylphenyl)-9-oxidanyl-4-thia-2,12-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5-trien-8-one
Nc1nc(Cl)cc(n1)c2nn(cc2Cc3ccccc3OCCN4CCOC[C@H]4CO)C(F)F	PJU	[(3~{r})-4-[2-[2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-[bis(fluoranyl)methyl]pyrazol-4-yl]methyl]phenoxy]ethyl]morpholin-3-yl]methanol
Brc1ccccc1Oc2cccnn2	PJV	3-(2-bromophenoxy)pyridazine
[I]1c2ccccc2c3ccccc13	PJW	benzo[b][1]benziodole
CN1CC[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc14	PJX	(4r)-6-chloro-n-(isoquinolin-4-yl)-1-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide
CSc1ncccc1C(=O)N(C)C	PJY	n,n-dimethyl-2-(methylsulfanyl)pyridine-3-carboxamide
CCCCCCCCCCCC(=O)O[C@H](C)COC(=O)CC\C=C\C=C\C=C\C=C\C=C\CC	PJZ	(2r)-2-(dodecanoyloxy)propyl (4e,6e,8e,10e,12e)-pentadeca-4,6,8,10,12-pentaenoate
CN1C(=O)N(c2ccc(C#N)c(c2)C(F)(F)F)C(=O)[C@@]1(C)c3ccc(O)cc3	PK0	4-[(4r)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CN1C(=S)N(C(=O)[C@@]1(C)c2ccc(O)cc2)c3ccc(Cl)c(Cl)c3	PK1	(5r)-3-(3,4-dichlorophenyl)-5-(4-hydroxyphenyl)-1,5-dimethyl-2-thioxoimidazolidin-4-one
CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC4CCCCC4)c2n1)N	PK2	6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
CNc1[nH]c2c(CCO)c3N=C(N)NC(=O)c3cc2n1	PK3	6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
CN[S](=O)(=O)c1cccc(C)c1F	PK4	2-fluoro-n,3-dimethylbenzene-1-sulfonamide
CCC1NC2CCC(Cl)CN2C1C(=O)NCc3ccc(cc3)N4CCC(CC4)N5C=C(C)C(=O)NC5=O	PK5	2-ethyl-~{n}-[[4-[4-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]phenyl]methyl]-1,2,3,5,6,7,8,8~{a}-octahydroimidazo[1,2-a]pyridine-3-carboxamide
CN[S](=O)(=O)c1sccc1	PK6	n-methyl-2-thiophenesulfonamide
NCc1ccc(F)c(Cl)c1	PK7	1-(3-chloro-4-fluorophenyl)methanamine
O1[Zn]Sc2cccc[n+]12	PK8	9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene
CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1	PK9	tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate
CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl	PKA	n-[(2r)-butan-2-yl]-1-(2-chlorophenyl)-n-methylisoquinoline-3-carboxamide
CCOc1ccc2n(ncc2c3ccnc(Nc4cc(OC)cc(c4)C(F)(F)F)n3)n1	PKB	4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{n}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
NC[C@@H](O)[C@@H](N)Cc1ccccc1	PKC	(2r,3s)-1,3-diamino-4-phenylbutan-2-ol
OC(=O)[C@H]1CSCN1C(=O)c2ccc(Cl)cc2	PKD	(4s)-3-(4-chlorobenzene-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CN(c1ncccc1CNc2ccnc(Nc3ccc4NC(=O)Cc4c3)n2)[S](C)(=O)=O	PKE	~{n}-methyl-~{n}-[3-[[[2-[(2-oxidanylidene-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide
COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N[P@@](O)(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]3CCCN3C(=O)OCc4ccccc4	PKF	carbobenzoxy-pro-lys-phe-y(po2)-ala-pro-ome
CCn1nnc2c(C)c(ccc12)[C@@H](CC(O)=O)c3ccc4CCN(Cc4c3)C(=O)c5ccccc5	PKG	(3s)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1h-benzotriazol-5-yl)propanoic acid
N\C(S)=[N+]1\[C@H]2CC[C@@H]1[C@@H](C2)NC(=O)c3ccc(cc3Cl)c4cncc(n4)C5CC5	PKH	~{n}-[(1~{r},2~{r},4~{s},7~{e})-7-[azanyl(sulfanyl)methylidene]-7$l^{4}-azabicyclo[2.2.1]heptan-2-yl]-2-chloranyl-4-(6-cyclopropylpyrazin-2-yl)benzamide
Cc1ccc(cc1)c2csc3nnc(SCC(=O)Nc4ccc5OCOc5c4)n23	PKJ	n-(1,3-benzodioxol-5-yl)-2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl}acetamide
CCc1oc2cc(O)ccc2c1C(=O)c3cc(I)c(O)c(I)c3	PKK	[3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone
Cc1ccc(cc1)c2csc3ncc(n23)C(=O)NCCc4cccc(Cl)c4	PKL	n-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
CC(=O)N[C@@H]1[C@H](C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)OC(C)=O	PKM	4-o-acetyl-5-acetamido-3,5-dideoxy-d-glycero-alpha-d-galacto-non-2-ulopyranosonic acid
OC(=O)c1c[nH]cc1	PKN	1h-pyrrole-3-carboxylic acid
CC1(C)CC(=C(C(=O)C1)c2ccc(Oc3sc4cc(Cl)ccc4n3)cc2)O	PKP	4'-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-6-hydroxy-4,4-dimethyl-4,5-dihydro[1,1'-biphenyl]-2(3h)-one
CCc1oc2cc(O)ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3	PKQ	[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone
CN1CCC[C@H]1C(O)=O	PKR	(2s)-1-methylpyrrolidine-2-carbaldehyde
COc1cc(O)c(C)c(C/C=C(C)/C/C=C/C(C)=C/[C@@H](C)[C@@H](O)/C(C)=C/C)n1	PKS	2-[(2e,5e,7e,9r,10r,11e)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl]-6-methoxy-3-methylpyridin-4-ol
CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc2c[nH]c3ccccc23	PKT	tert-butyl [(2s)-1-(1h-indol-3-yl)-3-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)propan-2-yl]carbamate
CNC(=O)c1[nH]cc(Br)c1	PKU	4-bromanyl-~{n}-methyl-1~{h}-pyrrole-2-carboxamide
Cc1ccc(cc1)[S](=O)(=O)NCc2cn(CB(O)O[P](O)(O)=O)nn2	PKV	[4-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid
Cn1cnc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc34)c12	PKW	(4r)-6-chloro-n-(1-methyl-1h-imidazo[4,5-c]pyridin-7-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
COc1cc2nc(NC3CCN(CC3)Cc4ccc(cc4)C(N)=O)nc(Oc5c(C)cc(cc5C)C#N)c2cc1OC	PKX	4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dimethoxyquinazolin-2-yl]amino}piperidin-1-yl)methyl]benzamide
NC(=O)c1cccc(c1)c2cn(CB(O)O[P](O)(O)=O)nn2	PKY	[4-(3-aminocarbonylphenyl)-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid
CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	PKZ	palmitoyl-coa
NC(=N)Nc1ccccc1	PL0	1-phenylguanidine
C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1c(C)c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)[n+]1[Co]OO)[C@@H](O)c2c[nH]cn2)C(=O)NCCc3scc(n3)c4scc(n4)C(=O)NCCCN[C@@H](C)c5ccccc5	PL1	cobalt (iii)-deglycopepleomycin
Cc1ncc(CO[P](O)(O)=O)c(CNCCCCNC(N)=N)c1O	PL2	(4-{[(4-{[amino(imino)methyl]amino}butyl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
CCCCCCCCCCCCCCCCO	PL3	hexadecan-1-ol
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCC[C@H](N)C(O)=O)C(O)=O)c1O	PL4	(2s,6s)-2-amino-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]heptanedioic acid
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O)c1O	PL5	(2s,6s)-2-amino-6-{[(1e)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}heptanedioic acid
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CCC(O)=O)C(O)=O)c1O	PL6	(e)-n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-l-glutamic acid
OC(=O)CC\C(=N/OC[C@H](NC(=O)COc1ccccc1)C(O)=O)C(O)=O	PL7	(2e)-2-({(2s)-2-carboxy-2-[(phenoxyacetyl)amino]ethoxy}imino)pentanedioic acid
Cc1ncc(CO[P](O)(O)=O)c(CNC2=CC=C(CCCO)NC2=O)c1O	PL8	[5-hydroxy-4-({[6-(3-hydroxypropyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(=C(C)C1=O)C	PL9	2,3-dimethyl-5-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl-2,5-cyclohexadiene-1,4-dione-2,3-dimethyl-5-solanesyl-1,4-benzoquinone
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@](C)(CC(O)=O)C(O)=O)c1O	PLA	2-[(3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl)-amino]-2-methyl-succinic acid
OC(=O)c1cc(Oc2ncccn2)ccc1NC(=O)c3ccc(Cl)cc3Cl	PLB	2-[(2,4-dichlorobenzoyl)amino]-5-(pyrimidin-2-yloxy)benzoic acid
CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC	PLC	diundecyl phosphatidyl choline
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC	PLD	di-heneicosanoyl phosphatidyl choline
CC(C)C[C@H](N)[P](O)(O)=O	PLE	[(1r)-1-amino-3-methylbutyl]phosphonic acid
C[C@H](n1cc(nn1)[C@@H]2CCCN2)C(O)=O	PLF	2-[5-(1-amino-2-methyl-butyl)-[1,2,3]triazol-1-yl]-propionic acid
Cc1ncc(CO[P](O)(O)=O)c(CNCC(O)=O)c1O	PLG	n-glycine-[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-yl-methane]
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)CC(=O)NO	PLH	methylamino-phenylalanyl-leucyl-hydroxamic acid
CC1=C(O)C(=C\N=C(C)C(O)=O)/C(=CN1)CO[P](O)(O)=O	PLI	(2e)-2-{[(z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1h)-ylidene}methyl]imino}propanoic acid
COC(=O)[C@@H]1CCCN1	PLJ	methyl l-prolinate
CC(C)C[C@H](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O	PLK	(3r)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-5-methylhexanoic acid
[Pd].CCC	PLL	palladium(ii) allyl complex
CCCCCCCCCCCCCCCC(O)=O	PLM	palmitic acid
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	PLO	(3beta)-3-hydroxypregn-5-en-20-one
Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O	PLP	pyridoxal-5'-phosphate
O=C1C=CC(=O)C=C1	PLQ	1,4-benzoquinone
Cc1ncc(CO[P](O)(O)=O)c(C)c1O	PLR	(5-hydroxy-4,6-dimethylpyridin-3-yl)methyl dihydrogen phosphate
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CO)C(O)=O)c1O	PLS	[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl]-serine
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O)c1O	PLT	[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl]-l-tryptophane
CC(C)C[C@H](N)[P](O)(O)=O	PLU	leucine phosphonic acid
COC[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	PLV	n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-o-methyl-l-serine
CC[C@H](C)[C@H](N)c1cnnn1[C@@H](C)C(O)=O	PLW	(2s)-2-[5-(1s,2s)-(1-amino-2-methyl-butyl)-[1,2,3]triazol-1-yl]-propionic acid
CCCCCCCCCCCCCCCCC[C@@H](O)O[C@H](CO[C@H](O)CCCCCCCCCCCCCCC)CO[P@@](O)(=O)OCC[N+](C)(C)C	PLX	(9r,11s)-9-({[(1s)-1-hydroxyhexadecyl]oxy}methyl)-2,2-dimethyl-5,7,10-trioxa-2lambda~5~-aza-6lambda~5~-phosphaoctacosane-6,6,11-triol
CCCCCCCCCCCCCCCC=O	PLY	palmitoyl
Cc1ncc(CO[P](O)(O)=O)c(CNCCCC(O)=O)c1O	PLZ	4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]butanoic acid
CO[C@H]1[C@@H]2Cc3cc4cc(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)c(C)c(O)c4c(O)c3C(=O)[C@]2(O[C@H]7C[C@@H](O[C@H]8C[C@@H](O[C@H]9C[C@](C)(O)[C@H](O)[C@@H](C)O9)[C@@H](O)[C@@H](C)O8)[C@H](O)[C@@H](C)O7)C(=O)C(=C1O)C(C)=O	PM0	premithramycin b
Nc1nc2ccc(cn2c1C(=O)c3ccccc3)C(=O)c4c(F)cccc4F	PM1	[2-amino-6-(2,6-difluoro-benzoyl)-imidazo[1,2-a]pyridin-3-yl]-phenyl-methanone
NCc1cccc(c1)C2CCN(CC2)C(=O)c3cncc(CCc4ccccc4)c3	PM2	1-[3-(1-{[5-(2-phenylethyl)pyridin-3-yl]carbonyl}piperidin-4-yl)phenyl]methanamine
N[C@@H](Cc1ccc(C[P](O)(O)=O)cc1)C(O)=O	PM3	2-amino-3-(4-phosphonomethyl-phenyl)-propionic acid
CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[PH](O)=O	PM4	s-(2-{[n-(2-hydroxy-4-{[hydroxy(oxido)phosphino]oxy}-3,3-dimethylbutanoyl)-beta-alanyl]amino}ethyl) hexanethioate
CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[PH](O)=O	PM5	s-(2-{[n-(2-hydroxy-4-{[hydroxy(oxido)phosphino]oxy}-3,3-dimethylbutanoyl)-beta-alanyl]amino}ethyl) heptanethioate
Sc1ncnc2[nH]cnc12	PM6	9h-purine-6-thiol
CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c1[nH]c6ccccc56)NC4=O	PM7	(5as,12as,13as)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1h,5h,6h-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[PH](O)=O	PM8	s-(2-{[n-(2-hydroxy-4-{[hydroxy(oxido)phosphino]oxy}-3,3-dimethylbutanoyl)-beta-alanyl]amino}ethyl) decanethioate
CSCCC(=N\C=C1/C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O	PM9	(2e)-2-{[(z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1h)-ylidene}methyl]imino}-4-(methylsulfanyl)butanoic acid
OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(O)=O	PMA	pyromellitic acid
O[S](=O)(=O)c1ccc([Hg])cc1	PMB	para-mercury-benzenesulfonic acid
OC(=O)c1ncccc1C[P](O)(O)=O	PMC	3-(phosphonomethyl)pyridine-2-carboxylic acid
Nc1nc(N)c2nc(CN3c4ccccc4C=Cc5ccccc35)cnc2n1	PMD	[n-(2,4-diaminopteridin-6-yl)-methyl]-dibenz[b,f]azepine
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O	PME	n-l-alpha-aspartyl l-phenylalanine 1-methyl ester
F[S](=O)(=O)Cc1ccccc1	PMF	phenylmethylsulfonyl fluoride
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@](C)(CCC(O)=O)C(O)=O)c1O	PMG	n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-2-methyl-l-glutamic acid
Cc1ncc(CO[P](O)(O)=O)c(CNc2conc2O)c1O	PMH	(5-hydroxy-4-{[(3-hydroxyisoxazol-4-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
NC1(Cc2ccccc2C1)[P](O)(O)=O	PMI	(2-amino-2,3-dihydro-1h-inden-2-yl)phosphonic acid
NC(=N)NCCC[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C(N)=N	PMJ	n~2~-(benzylsulfonyl)-d-arginyl-n-(4-carbamimidoylbenzyl)glycinamide
CCCCCCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCCO[P](O)(O)=O	PMK	(4r,8s,16s,20r)-4,8,12,16,20-pentamethylheptacosyl dihydrogen phosphate
OC(=O)CCCCCC(O)=O	PML	pimelic acid
NC1=Nc2ncc(CO[P](O)(O)=O)nc2C(=O)N1	PMM	pterin-6-yl-methyl-monophosphate
C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc5c(O)ccc(C(O)=O)c5O)C(=O)C=C4	PMN	platensimycin
COc1ccc2n(cnc2c1)[C@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	PMO	n1-(5'-phospho-alpha-ribosyl)-5-methoxybenzimidazole
Cc1ncc(CO[P](O)(O)=O)c(CN)c1O	PMP	4'-deoxy-4'-aminopyridoxal-5'-phosphate
OC(=O)NCc1ccccc1	PMQ	benzylcarbamic acid
CCC1=C(C)C2=[N@+]3C1=Cc4n5c6C(=C7C(=C(C)C8=[N@+]7[Mg]35[N@]9C(=C8)C(=C(C=C)C9=C2)C)CCC(O)=O)[C@@H](C(=O)OC)C(=O)c6c4C	PMR	protochlorophyllide
O[S](=O)(=O)Cc1ccccc1	PMS	phenylmethanesulfonic acid
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N	PMT	phosphoric acid mono-[3-(3-{[5-(4-amino-2-oxo-2h-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]-hydroxy-phosphoryloxy}-3-oxo-propylcarbamoyl)-3-hydroxy-2,2-dimethyl-propyl] ester
CC(C)c1cc(nc(N)n1)c2cc(ccc2O)N3C[C@H](O)[C@@H](O)C3	PMU	(3s,4s)-1-{3-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]-4-hydroxyphenyl}pyrrolidine-3,4-diol
C[C@@](O)(CCO[P](O)(O)=O)CC(O)=O	PMV	(3r)-3-hydroxy-3-methyl-5-(phosphonooxy)pentanoic acid
CC[C@H]([C@@H]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)OC	PMW	methyl (2r)-2-[(9s)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoate
COC(=O)\C=C\C(=O)N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O	PMX	3-chloro-n-[(2e)-4-methoxy-4-oxobut-2-enoyl]-l-tyrosine
C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O)c2c[nH]cn2)C(=O)NCCc3scc(n3)c4scc(n4)C(=O)NCCCN[C@@H](C)c5ccccc5	PMY	aglycon of peplomycin
CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(C)=O	PMZ	1-[10-(3-dimethylamino-propyl)-10h-phenothiazin-2-yl]-ethanone
CC1(C)SCCN([C@H]1C(=O)NO)[S](=O)(=O)c2ccc(Oc3ccncc3)cc2	PN0	prinomastat
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O	PN1	(2s,6r)-6-{[(2r)-2-amino-2-phenylethanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CC(C)(CO[P@@](O)(=O)OCC(N)=C=O)[C@@H](O)C(=O)NCCC(=O)NCCS	PN2	4'-(3-aminopropionic) phosphopantetheine
CC(C)(C)OC(=O)N[C@H](CN(O)C=O)Cc1ccccc1	PN3	tert-butyl {(2s)-1-[formyl(hydroxy)amino]-3-phenylpropan-2-yl}carbamate
CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	PN4	(2r)-2,4-dihydroxy-3,3-dimethyl-n-[3-oxo-3-(pentylamino)propyl]butanamide
CC(C)(C)C(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS	PN5	(3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate
CC(C)(C)c1[nH]cnc1/C=C/2NC(=O)C(/NC/2=O)=C/c3ccccc3	PN6	(3z,6z)-3-benzylidene-6-[(5-tert-butyl-1h-imidazol-4-yl)methylidene]piperazine-2,5-dione
CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCS	PN7	n~3~-[(2s)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-n-(2-sulfanylethyl)-beta-alaninamide
O[C@H]1C[C@H](O)[C@H](CN[N]#N)[C@@H](O)[C@@H]1O	PN8	(1~{s},2~{r},3~{r},4~{s},5~{s})-4-[[($l^{5}-azanylidyne-$l^{5}-azanyl)amino]methyl]cyclohexane-1,2,3,5-tetrol
CSCCC(=[NH+]\C=C1/C(=C(C)NC=C1CO[P](O)(O)=O)[O-])C(O)=O	PN9	(4z)-4-({[(1e)-1-carboxy-3-(methylsulfanyl)propylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate
OC[C@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O	PNA	4-nitrophenyl alpha-d-mannopyranoside
OC(=O)CNC(=O)CCC[P@@](O)(=O)OCc1ccc(cc1)[N+]([O-])=O	PNB	4-nitro-benzylphosphonobutanoyl-glycine
OC(=O)CNC(=O)CCCC(=O)NCc1ccc(cc1)[N+]([O-])=O	PNC	para-nitrobenzyl glutaryl glycinic acid
NNc1ccc(cc1)[N+]([O-])=O	PND	p-nitrophenylhydrazine
C[C@@H](NC(=O)CCC[P@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O	PNE	para-nitrophenyl phosphonobutanoyl l-alanine
OC(=O)CCCCCNC(=O)CCC[P@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O	PNF	6-{4-[hydroxy-(4-nitro-phenoxy)-phosphoryl]-butyrylamino}-hexanoic acid
OC[C@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O	PNG	4-nitrophenyl alpha-d-glucopyranoside
CCCC(C)=O	PNH	pentan-2-one
CN1C=CC(C=C1)=C2c3ccc4n3[Ni]56n7c2ccc7C(=C8C=CN(C)C=C8)c9ccc(n59)C(=C%10C=CN(C)C=C%10)c%11ccc(n6%11)C4=C%12C=CN(C)C=C%12	PNI	tetra[n-methyl-pyridyl] porphyrin-nickel
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2ccc(cc2)[N+]([O-])=O	PNJ	4-nitrophenyl 2-amino-2-deoxy-beta-d-glucopyranoside
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)Cc2ccccc2)C(O)=O	PNK	(2r,4s)-2-{(r)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CCC=O	PNL	propanal
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)Cc2ccccc2)C=O	PNM	open form-penicillin g
CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O	PNN	penicillin g
C[P@](N)(O)=O	PNO	p-methyl aminophosphinic acid
C[P@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O	PNP	methyl-phosphonic acid mono-(4-nitro-phenyl) ester
O[P@](=O)(OCCNc1ccc(cc1)[N+]([O-])=O)O[P@@](O)(=O)O[Be](F)(F)F	PNQ	p-nitrophenyl aminoethyldiphosphate beryllium trifluoride
CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O	PNR	4-nitrophenyl hexadecanoate
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS	PNS	4'-phosphopantetheine
NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1	PNT	1,5-bis(4-amidinophenoxy)pentane
C[C@H](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2	PNU	6-chloro-2-(1-furo[2,3-c]pyridin-5-yl-ethylsulfanyl)-pyrimidin-4-ylamine
CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(O)=O	PNV	(2s,5r,6r)-3,3-dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O	PNW	4-nitrophenyl beta-d-glucopyranoside
Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12	PNX	3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydro-1h-purine-2,6-dione
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS	PNY	(2r)-2,4-dihydroxy-3,3-dimethyl-n-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide
NCc1ccc(cc1)[N+]([O-])=O	PNZ	p-nitro-benzylamine
CC[C@@H](N)Cc1ccccc1	PO0	1-benzyl-(r)-propylamine
COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O)O[S](N)(=O)=O	PO1	(9beta,13alpha,14beta,17alpha)-2-methoxyestra-1,3,5(10)-triene-3,17-diyl disulfamate
[O-]P=O	PO2	hypophosphite
[O-][P-]([O-])=O	PO3	phosphite ion
[O-][P]([O-])([O-])=O	PO4	phosphate ion
CN(C)C[C@H](O)COc1ccc(Nc2nccc(n2)c3cnn4nc(ccc34)N5CCOCC5)cc1	PO5	(2s)-1-(dimethylamino)-3-(4-{[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol
NC(=O)COc1ccccc1	PO6	2-phenoxyacetamide
CC(C)(C)c1nc[nH]c1\C=C2/NC(=O)\C(NC2=O)=C\c3cc(F)ccc3F	PO7	(6z)-3-[[2,5-bis(fluoranyl)phenyl]methylidene]-6-[(4-tert-butyl-1h-imidazol-5-yl)methylidene]piperazine-2,5-dione
[NH3+][C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	PO8	(1~{r},2~{s},3~{s},4~{s},5~{r},6~{r})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)CO[P](O)(=O)OC[C@@H](O)CO[P](O)(O)=O	PO9	[(2r)-2-hexadecanoyloxy-3-[oxidanyl-[(2s)-2-oxidanyl-3-phosphonooxy-propoxy]phosphoryl]oxy-propyl] (z)-octadec-9-enoate
O[P](O)(=O)CC=O	POA	phosphonoacetaldehyde
CC[C@@H](O[P@@](=O)(O[P](O)(O)=O)[C@@H](C)N)C(O)=O	POB	2-[(1-amino-ethyl)-phosphate-phosphinoyloxy]-butyric acid
C[N+](C)(C)CCO[P](O)(O)=O	POC	phosphocholine
COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24	POD	9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5ah)-one
C[C@]12CC[C@H]3[C@@H](CCc4cc(O[S](N)(=O)=O)ccc34)[C@@H]1CC(=O)N(Cc5cccnc5)C2=O	POF	(4as,4br,10bs,12as)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate
C[C@@H](O)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO	POG	(20s)-2,5,8,11,14,17-hexamethyl-3,6,9,12,15,18-hexaoxahenicosane-1,20-diol
C[n+]1ccc(cc1)c2c3[nH]c(cc3)c(c4cc[n+](C)cc4)c5ccc(n5)c(c6[nH]c(cc6)c(c7cc[n+](C)cc7)c8ccc2n8)c9cc[n+](C)cc9	POH	(1z,4z,9z,15z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CC(=O)N[C@@H](CCCNCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	POI	n~2~-acetyl-n~5~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-l-ornithine
FC(F)(F)c1ccc(NC(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCC[C@H]3CN4CCOCC4)cc1	POJ	n-[4-({(2s)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-n'-[4-(trifluoromethyl)phenyl]urea
N[C@@H](CCCNC(=N)NCC(O)=O)C(O)=O	POK	2-[[~{n}-[(4~{s})-4-azanyl-5-oxidanylidene-pentyl]carbamimidoyl]amino]ethanoic acid
CCCO	POL	n-propanol
C[C@@H]1N[C@@H](CC1=O)C(O)=O	POM	cis-5-methyl-4-oxoproline
O[P@@]([O-])(=N)O[P](O)([O-])=O	PON	imido diphosphate
CN1CCC[C@H](C1)CN(C)C(=O)Cn2c3cc(ccc3c(C4CCCCC4)c2c5ccccc5)C(O)=O	POO	3-cyclohexyl-1-(2-{methyl[(1-methylpiperidin-3-yl)methyl]amino}-2-oxoethyl)-2-phenyl-1h-indole-6-carboxylic acid
O[P]([O-])(=O)O[P](O)([O-])=O	POP	pyrophosphate 2-
CCO[P@](O)(=O)O[C@H]1[C@H](O)O[C@@H](CO[P@@](O)(=O)OC[C@H]2O[C@@H](O)[C@H](O[P@](O)(=O)OCC)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	POQ	bis(((3s,4s,5r,6r)-5-(ethyl(phosphoryloxy))-3,4,6-trihydroxy-tetrahydro-2h-pyran-2-yl)methyl) hydrogen phosphate
[Fe]1n2c3ccc2C=C4C=CC(=N4)C=C5C=CC(=CC6=NC(=C3)C=C6)N15	POR	porphyrin fe(iii)
CC(C)C[C@H](NC(=O)c1ccncc1)C(=O)NC[C@@H](O)CN[S](=O)(=O)c2ccc(Oc3ccccc3)cc2	POS	1-[[(4-phenoxyphenyl)sulfonyl]amino]-3-[[n/n-(4-pyridinylcarbonyl)-l-leucyl]amino]-2-propanol
CC[C@@H](COc1ccccc1)O[P@](C)(Cl)=O	POT	(1s)-1-(phenoxymethyl)propyl methylphosphonochloridoate
CC[C@@H](CO)\C=C(\C)[C@@H]1C[C@H](C[C@H](O)C(C)(C)[C@@]2(O)O[C@@H](C[C@@H](OC)[C@H](O)C(=O)O1)C[C@@H](OC)[C@H]2O)OC	POU	peloruside a
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC	POV	(2s)-3-(hexadecanoyloxy)-2-[(9z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate
O=C(Nc1ccccc1)OC[C@@H](CN2CCCCC2)OC(=O)Nc3ccccc3	POW	diperodon
COCCO/N=C/c1c(N)ncnc1Nc2ccc3n(Cc4cccc(F)c4)ncc3c2	POX	4-amino-6-{[1-(3-fluorobenzyl)-1h-indazol-5-yl]amino}pyrimidine-5-carbaldehyde o-(2-methoxyethyl)oxime
CCCn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12	POY	3-methyl-1-(5-oxohexyl)-7-propyl-3,7-dihydro-1h-purine-2,6-dione
CC[C@@H]([C@H](C)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CC[C@](Cn6cncn6)(O5)c7ccc(F)cc7F)cc4	POZ	2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-6-o-{4-[4-(4-{1-[(1s,2s)-1-ethyl-2-hydroxypropyl]-5-oxo-1,5-dihydro-4h-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenyl}-1-(1h-1,2,4-triazol-1-yl)-d-erythro-hexitol
CCOC(=O)c1n(CC)c(C)c(c1C)C(=O)N2CCN(CC2)Cc3ccccc3	PP0	ethyl 4-[(4-benzylpiperazin-1-yl)carbonyl]-1-ethyl-3,5-dimethyl-1h-pyrrole-2-carboxylate
Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C	PP1	1-ter-butyl-3-p-tolyl-1h-pyrazolo[3,4-d]pyrimidin-4-ylamine
CC(C)(C)n1[nH+]c(c2ccc(Cl)cc2)c3c(N)ncnc13	PP2	1-tert-butyl-3-(4-chloro-phenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-ylamine
C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	PP3	alanyl-pyridoxal-5'-phosphate
COC(=O)[C@H](Cc1ccccc1)O[P]([O-])(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](NC=O)C(C)C	PP4	methyl (2s)-[1-((n-formyl)-l-valyl)amino-2-(2-naphthyl)ethyl)hydroxyphosphinyloxy]-3-phenyl propanoate
COC(=O)[C@H](Cc1ccccc1)O[P]([O-])(=O)CNC(=O)[C@@H](NC(=O)Cc2cccc3ccccc23)C(C)C	PP5	methyl (2s)-[1-((n-(naphthaleneacetyl))-l-valyl)aminomethyl)hydroxyphosphinyloxy]-3-phenyl propanoate
COC(=O)[C@H](Cc1ccccc1)O[P]([O-])(=O)[C@@H]2Cc3ccc4cccc(CC(=O)N[C@@H](C(C)C)C(=O)N2)c4c3	PP6	methyl[cyclo-7[(2r)-((n-valyl)amino)-2-(hydroxyl-(1s)-1-methyloxycarbonyl-2-phenylethoxy)phosphinyloxy-ethyl]-1-naphthaleneacetamide]
COC(=O)[C@@H]1Cc2cccc(CNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[P@](O)(=O)O1)c2	PP7	methyl cyclo[(2s)-2-[[(1r)-1-(n-(l-n-(3-methylbutanoyl)valyl-l-aspartyl)amino)-3-methylbutyl]hydroxyphosphinyloxy]-3-(3-aminomethyl)phenylpropanoate
COC(=O)[C@H](Cc1ccccc1)O[P@](O)(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C	PP8	2-[(1r)-1-(n-(3-methylbutanoyl)-l-valyl-l-asparaginyl)-amino)-3-methylbutyl]hydroxyphosphinyloxy]-3-phenylpropanoic acid methylester
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O	PP9	protoporphyrin ix
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3cccc(c3)C#N)B(O)O	PPB	1-{[1-(2-amino-3-phenyl-propionyl)-pyrrolidine-2-carbonyl]-amino}-2-(3-cyano-phenyl)-ethaneboronic acid
O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(O)=O)O[P@@](O)(=O)C[P](O)(O)=O	PPC	1-o-[(r)-hydroxy(phosphonomethyl)phosphoryl]-5-o-phosphono-alpha-d-ribofuranose
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CC(O)=O)C(O)=O)c1O	PPD	2-[(3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethylene)-amino]-succinic acid
Cc1[nH+]cc(CO[P](O)(O)=O)c(CN[C@@H](CCC(O)=O)C(O)=O)c1O	PPE	4-[(1,3-dicarboxy-propylamino)-methyl]-3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridinium
OC(=O)[P](O)(O)=O	PPF	phosphonoformic acid
Cc1ncc(CO[P](O)(O)=O)c(CN=C(\C=C\OCCN)C(O)=O)c1O	PPG	(2e,3e)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid
N[C@@H](Cc1ccccc1)[P](O)(O)=O	PPH	[(1r)-1-amino-2-phenylethyl]phosphonic acid
CCC(O)=O	PPI	propanoic acid
C[C@H](O)C[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	PPJ	n-(hydroxy{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)norvaline
O[P](O)(=O)N[P@@](O)(=O)O[P](O)(O)=O	PPK	(diphosphono)aminophosphonic acid
CC(C)(C)NC(=O)[C@@H]1CCCCN1	PPL	piperidine-2-carboxylic acid tert-butylamide
C[P](O)(O)=O	PPM	phosphonomethyl group
N[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(O)=O	PPN	para-nitrophenylalanine
Oc1ncnc2CN=Nc12	PPO	3h-pyrazolo[4,3-d]pyrimidin-7-ol
OC[C@@H](O)Cc1ccccc1	PPP	3-phenyl-1,2-propandiol
C[P@](O)(=O)CC[C@H](N)C(O)=O	PPQ	phosphinothricin
OC(=O)C(=O)C[P](O)(O)=O	PPR	phosphonopyruvate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[S](O)(=O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O	PPS	3'-phosphate-adenosine-5'-phosphate sulfate
Cc1ccc(CCC(O)=O)cc1	PPT	3-(p-tolyl)propionic acid
COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(O)=O)n3cnc4c(ncnc34)N(C)C)cc1	PPU	puromycin-5'-monophosphate
O[P](O)(=O)O[P](O)(O)=O	PPV	pyrophosphate
NC1=Nc2n(ncc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	PPW	7-deaza-8-aza-2'-deoxyguanosine-5'-monophosphate
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCCNc3ccncc3	PPX	[phenylalaninyl-prolinyl]-[2-(pyridin-4-ylamino)-ethyl]-amine
OC(=O)C(=O)Cc1ccccc1	PPY	3-phenylpyruvic acid
OCCNc1ncnc2n3ccccc3nc12	PPZ	2-(pyrido[1,2-e]purin-4-yl)amino-ethanol
NC1=Nc2[nH]cc(C#N)c2C(=O)N1	PQ0	2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
NCc1cn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13	PQ1	phosphoric acid mono-[5-(2-amino-5-aminomethyl-4-oxo-3,5-dihydro-4h-pyrido[2,3-d]pyrimidin-8-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl] ester
C[C@]\1(CC(O)=O)[C@H](CCC(O)=O)/C2=C/C3=N\C(=C/c4[nH]c(Cc5[nH]c(/C=C\1N2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O	PQ2	3,3',3'',3'''-[(7s,8s,12s,13s)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,1 2,18-tetrayl]tetrapropanoic acid
C[n+]1cc(NC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)Nc5cc6ccccc6[n+](C)c5)cc7ccccc17	PQ3	n2,n9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide
N\C(=C/c1ccc(O)cc1)C(O)=O	PQ4	(2z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoic acid
OC(=O)c1ccc2cc1OCCOCCNc3ccn4ncc2c4n3	PQ5	7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid
NC[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34	PQ6	(4r)-4-(aminomethyl)-6-chloro-n-(isoquinolin-4-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(cc4)N5CCCC5)cc3)cc2)cc1	PQ7	4-(dimethylamino)-1-{4-[4-(4-{[4-(pyrrolidin-1-yl)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium
CC(C)(C)OC(=O)N(CCOCCO)c1ccn2ncc(c3ccc(C(O)=O)c(O)c3)c2n1	PQ8	4-[5-[2-(2-hydroxyethyloxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxidanyl-benzoic acid
CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=CC(=O)C(=C(C)C1=O)C	PQ9	5-[(2e,6e,10e,14e,18e,22e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-2,3-dimethylbenzo-1,4-quinone
Nc1n(ncc1C(=O)c2cccc(OC3CCNCC3)c2)c4ccc(F)cc4	PQA	[5-amino-1-(4-fluorophenyl)-1h-pyrazol-4-yl][3-(piperidin-4-yloxy)phenyl]methanone
Nc1n(ncc1C(=O)c2cccc(OC[C@@H](O)CO)c2)c3ccc(F)cc3	PQB	[5-amino-1-(4-fluorophenyl)-1h-pyrazol-4-yl](3-{[(2r)-2,3-dihydroxypropyl]oxy}phenyl)methanone
N[S](=O)(=O)c1cccc(Nc2ncc3ccc4sc(cc4c3n2)c5ccccc5)c1	PQC	3-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide
Nc1cccc(Cn2ccc3c2ccc4nc(N)nc(N)c34)c1	PQD	7-[(3-aminophenyl)methyl]-7h-pyrrolo[3,2-f]quinazoline-1,3-diamine
CCCCCCCCCCCCOCCOCCOCCOCCOCCCCCOCCOCCO	PQE	3,6,12,15,18,21,24-heptaoxahexatriacontan-1-ol
Cn1nnc(C)c1c2cnc3c(c2)n([C@@H](C4CCOCC4)c5ccccc5)c6cc(c(F)cc36)C(C)(C)O	PQF	2-{(3m)-3-(1,4-dimethyl-1h-1,2,3-triazol-5-yl)-8-fluoro-5-[(s)-(oxan-4-yl)(phenyl)methyl]-5h-pyrido[3,2-b]indol-7-yl}propan-2-ol
N[C@]1(CC[C@H](CC1)c2ccccc2)C(O)=O	PQG	cis-1-amino-4-phenylcyclohexane-1-carboxylic acid
Cc1[nH]c(cc1C(O)=O)C(F)(F)F	PQH	2-methyl-5-(trifluoromethyl)-1~{h}-pyrrole-3-carboxylic acid
CCC(=O)N1CCN2Cc3ccc(c(Cl)c3OC[C@@H]2C1)c4c(C)ccc5n[nH]cc45	PQI	1-[(4~{a}~{s})-7-chloranyl-8-(5-methyl-2~{h}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one
CCCCCCCCCCCCCCO[P](O)(=O)OCC[N](C)(C)C	PQJ	fos-choline-14
Cc1cc(C(O)=O)c(C)n1C2CC2	PQK	1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylic acid
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2(C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)SCCS2	PQL	(8~{s})-~{n}-[(1~{s})-1-cyano-2-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{s})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
OC(=O)c1ccc(cc1)c2cccnc2	PQM	4-(pyridin-3-yl)benzoic acid
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O	PQN	phylloquinone
NC(=O)C1=C(O)C(=O)C=C(Br)N1	PQO	6-bromo-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxamide
OC(=O)c1ccc(cc1)n2ccnc2	PQP	4-(1h-imidazol-1-yl)benzoic acid
OC(=O)c1[nH]c2c(c1)C(=O)C(=O)c3nc(cc(C(O)=O)c23)C(O)=O	PQQ	pyrroloquinoline quinone
CN(N=O)c1ccc(O)c(O)c1	PQR	4-[methyl(nitroso)amino]benzene-1,2-diol
OC(=O)c1ccc(cc1)c2ccccn2	PQS	4-(pyridin-2-yl)benzoic acid
OC(=O)[C@@H]1CCN(C1)c2ccccc2Cl	PQT	(3~{r})-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
C[C@]1(OC(=O)N(Nc2ccccc2)C1=O)c3ccc(Oc4ccccc4)nc3	PQU	(5s)-3-anilino-5-methyl-5-(6-phenoxypyridin-3-yl)-1,3-oxazolidine-2,4-dione
O/N=C/C(=O)NCCN1CCCCCC1	PQV	(2e)-n-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide
NC(=Nc1ccc(OC[C@@H]2C[C@H](CN2)Oc3cccc(NC(=N)c4sccc4)c3)cc1)c5sccc5	PQW	n'-[4-[[(2s,4r)-4-[3-[(c-thiophen-2-ylcarbonimidoyl)amino]phenoxy]pyrrolidin-2-yl]methoxy]phenyl]thiophene-2-carboximidamide
C[C@@H](N1CCC(CC1)C(O)=O)c2cccc3ccccc23	PQX	1-[(1r)-1-naphthalen-1-ylethyl]piperidine-4-carboxylic acid
O\N=C\C(=O)NCCN1CCCN(CCNC(=O)\C=N\O)CC1	PQY	(2e,2'e)-n,n'-[1,4-diazepane-1,4-diyldi(ethane-2,1-diyl)]bis[2-(hydroxyimino)acetamide]
Cc1cc(C(O)=O)c(C)n1CC2CC2	PQZ	1-(cyclopropylmethyl)-2,5-dimethyl-pyrrole-3-carboxylic acid
[Pr+3]	PR	praseodymium ion
C[C@@H](O)[C@@H](N)Cc1ccccc1	PR0	3(s)-amino-4-phenyl-butan-2(r)-ol
NC(=N)c1ccc(O)c(CN2CC[C@H](N[S](=O)(=O)c3sc4cccnc4c3)C2=O)c1	PR1	4-hydroxy-3-[2-oxo-3-(thieno[3,2-b]pyridine-2-sulfonylamino)-pyrrolidin-1-ylmethyl]-benzamidine
O=C1[C@H](CCN1Cc2[nH]c3cnccc3c2)N[S](=O)(=O)c4sc5cccnc5c4	PR2	thieno[3,2-b]pyridine-2-sulfonic acid [2-oxo-1-(1h-pyrrolo[2,3-c]pyridin-2-ylmethyl)-pyrrolidin-3-yl]-amide
CCCSSC[C@H](N)C=O	PR3	s,s-propylthiocysteine
O[C@H](CN1CCC[C@H]1C(O)=O)C(O)=O	PR4	1-[(2r)-2-carboxy-2-hydroxyethyl]-l-proline
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3cncnc23	PR5	purine riboside-5'-monophosphate
OC(=O)CC(Cl)=O	PR6	3-chloro-3-oxopropanoic acid
O[C@@H](CN1CCC[C@H]1C(O)=O)C(O)=O	PR7	1-[(2s)-2-carboxy-2-hydroxyethyl]-l-proline
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)[C@@H]4CCCN4)[C@@H](O)[C@H]3O	PR8	5'-o-[(r)-hydroxy{[(2s)-pyrrolidin-2-ylcarbonyl]oxy}phosphoryl]adenosine
NC(=O)[C@H]1CCCN1	PR9	d-prolinamide
NCCCc1ccccc1	PRA	3-phenylpropylamine
C[C@@H]1[C@@H](O)[C@]2(OC(C)=O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C	PRB	13-acetylphorbol
Cc1ccc(NC(=O)c2cccnc2)cc1Nc3nccc(n3)c4cccnc4	PRC	n-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-3-pyridinecarboxamide
COc1ccc(OC)c(CN(C)c2cnc3nc(N)nc(N)c3c2)c1	PRD	n6-(2,5-dimethoxy-benzyl)-n6-methyl-pyrido[2,3-d]pyrimidine-2,4,6-triamine
O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O	PRE	prephenic acid
NCc1c[nH]c2N=C(N)NC(=O)c12	PRF	7-deaza-7-aminomethyl-guanine
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c[nH+]c3[C@H](O)NC=Nc23	PRH	6-hydroxy-1,6-dihydro purine nucleoside
O=C[C@@H]1CCCN1	PRI	pyrrolidine-2-carbaldehyde
O[C@@H]1CC[C@H]2C[C@H](N[C@H]2C1)C(O)=O	PRJ	(2s,3as,6r,7as)-6-hydroxyoctahydro-1h-indole-2-carboxylic acid
CCC(=O)NCCCC[C@H](N)C(O)=O	PRK	n~6~-propanoyl-l-lysine
Nc1ccc2cc3ccc(N)cc3nc2c1	PRL	proflavin
CC[N+](C)(CC)CCC[n+]1c2cc(N)ccc2c3ccc(N)cc3c1c4ccccc4	PRM	3,8-diamino-5[3-(diethylmethylammonio)propyl]-6-phenylphenanthridinium
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3cncnc23	PRN	purine 2'-deoxyribo-5'-monophosphate
OC(=O)[C@@H]1CCCN1	PRO	proline
[O-]C(=O)[C@@H]1CCC[N-]1	PRO_LEO2	l-proline c-terminal deprotonated fragment
OC(=O)[C@@H]1CCC[N-]1	PRO_LEO2H	l-proline c-terminal protonated fragment
OC(=O)[C@@H]1CCCN1	PRO_LFOH	l-proline free neutral
[O-]C(=O)[C@@H]1CCC[NH2+]1	PRO_LFZW	l-proline free zwitterion
O=[C-][C@@H]1CCC[N-]1	PRO_LL	l-proline-linking embedded
O=[C-][C@@H]1CCC[NH2+]1	PRO_LSN3	l-proline n-terminal protonated fragment
O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(O)=O)O[P@](O)(=O)O[P](O)(O)=O	PRP	1-o-pyrophosphono-5-o-phosphono-alpha-d-ribofuranose
N[C@@H](CC(O)=O)c1ccccc1[N+]([O-])=O	PRQ	(3s)-3-amino-3-(2-nitrophenyl)propanoic acid
C[n+]1cccc(C[C@H](N)C(O)=O)c1	PRR	3-(methyl-pyridinium)alanine
OC(=O)[C@@H]1CSCN1	PRS	thioproline
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=Nc3n(cnc3C2=N)[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]4O	PRT	 phosphoribosyl atp 
C[C@H](C[C@H](C[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O	PRU	(3r,5r,7r)-octane-1,3,5,7-tetracarboxylic acid
N[C@@H](C(O)=O)c1ccccc1[N+]([O-])=O	PRV	(2r)-amino(2-nitrophenyl)ethanoic acid
NC[C@@H](O)[C@@H](O)C(O)=O	PRW	(2r,3r)-4-amino-2,3-dihydroxybutanoic acid
CCCO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	PRX	adenosine-5'-monophosphate-propyl ester
CCCc1ccccc1N	PRY	2-propyl-aniline
COc1nccnc1CC(C)C	PRZ	2-isobutyl-3-methoxypyrazine
C[C@H](O)[C@@H](N)Cc1ccccc1	PS0	3(s)-amino-4-phenyl-butan-2(s)-ol
CCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCC	PS1	1,2-didecanoyl-sn-glycero-3-[phospho-l-serine]
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC[C@H](Br)[C@@H](Br)CCCCCCCC	PS2	o-[{[(2r)-2-{[(9s,10s)-9,10-dibromooctadecanoyl]oxy}-3-(palmitoyloxy)propyl]oxy}(hydroxy)phosphoryl]-l-serine
C[S](=O)(=O)c1cccc(c1)C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc3cccc(Cl)c3	PS4	n-({(2s)-1-[(3r)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide
[S-]SSS[S-]	PS5	pentasulfide-sulfur
CCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](O)(=O)OC[C@@H](N)C(O)=O)OC(=O)CCCCC	PS6	o-[(s)-{[(2s)-2-(hexanoyloxy)-3-(tetradecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-d-serine
CC(C)=CCCC(/C)=C/CCC(/C)=C/[C@@H]1[C@@H](CO[P](O)(=O)O[P](O)(O)=O)[C@]1(C)CC\C=C(/C)CCC=C(C)C	PS7	{(1r,2r,3r)-2-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(1e,5e)-2,6,10-trimethylundeca-1,5,9-trien-1-yl]cyclopropyl}methyl trihydrogen diphosphate
Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccc(nc3)N4CCNCC4)c1C	PS8	2,6-dichloro-4-(6-piperazin-1-ylpyridin-3-yl)-n-(1,3,5-trimethyl-1h-pyrazol-4-yl)benzenesulfonamide
S1SSSSSSS1	PS9	octathiocane
N[C@@H](Cc1ccccc1)[C@@H](O)CC(O)=O	PSA	3-hydroxy-4-amino-5-phenylpentanoic acid
Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(=O)NCc4ccccc4Sc5ccccc5CO	PSB	3-(5-amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-n-[2-(2-(hydroxymethyl-phenylsulfanyl)-benzyl]-benzamide
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C/C=C/CCCCC	PSC	(7r,17e,20e)-4-hydroxy-n,n,n-trimethyl-9-oxo-7-[(palmitoyloxy)methyl]-3,5,8-trioxa-4-phosphahexacosa-17,20-dien-1-aminium 4-oxide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)NC(=O)[C@@H]4CCCN4)[C@@H](O)[C@H]3O	PSD	5'-o-[n-(prolyl)-sulfamoyl]adenosine
N[C@H](CO)CO[P](O)(O)=O	PSE	o-phosphoethanolamine
CCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCC	PSF	1,2-dicaproyl-sn-phosphatidyl-l-serine
OC[C@H]1O[C@@H](Sc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O	PSG	4-nitrophenyl 1-thio-beta-d-glucopyranoside
N[C@@H](Cc1cn(cn1)[P@@](O)(S)=O)C(O)=O	PSH	1-thiophosphono-l-histidine
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C	PSI	methyl n-{(4s,5s)-5-[(l-alanyl-l-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-l-valyl-l-valinate
OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO	PSJ	d-psicose
CC[C@H](O)[C@@H](C)C(=O)C[P@H](O)=O	PSK	[(3r,4s)-4-hydroxy-3-methyl-2-oxohexyl]phosphonic acid
[O-][S](=O)(=O)O[S]([O-])(=O)=O	PSL	pyrosulfate
CCC[S](=O)(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(cc1)C(N)=N	PSM	n-[dihydroxy(propyl)-lambda~4~-sulfanyl]threonyl-n~1~-{4-[amino(imino)methyl]benzyl}methioninamide
O[P@](=O)(OCc1ccccc1)Oc2ccccc2C=O	PSN	benzyl 2-formylphenyl hydrogen phosphate
Cc1oc2c(C)c3OC(=O)C=C(C)c3cc2c1CO	PSO	4'-hydroxymethyl-4,5',8-trimethylpsoralen
O\N=C\c1cc[n+](CCC[n+]2ccc(cc2)\C=N\O)cc1	PSP	1,3-propylene-bis-n,n'-syn-4-pyridiniumaldoxime
N[C@@H](CCCN[P@@](N)(=O)N[S](O)(=O)=O)C(O)=O	PSQ	ndelta-(n'-sulphodiaminophosphinyl)-l-ornithine
CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O	PSR	thiobutyric acid s-{2-[3-(2-hydroxy-3,3-dimethyl-4-phosphonooxy-butyrylamino)-propionylamino]-ethyl} ester
CCCC[C@H](N1CCN[C@H](Cc2ccccc2)C1=O)C(O)=O	PSS	(2s)-2-[(3r)-3-benzyl-2-oxopiperazin-1-yl]hexanoic acid
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=S)O2)C(=O)NC1=O	PST	thymidine-5'-thiophosphate
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O	PSU	pseudouridine-5'-monophosphate
OC[C@H]1O[C@@](O)(CO)[C@H](O)[C@@H]1O	PSV	alpha-d-psicofuranose
N[C@@H](C[Se]S)C(O)=O	PSW	3-(sulfanylselanyl)-l-alanine
CC[C@H](O)[C@@H](C)[C@H](O)C[P](O)(O)=O	PSX	[(2s,3r,4s)-2,4-dihydroxy-3-methylhexyl]phosphonic acid
C=C[S](=O)(=O)Oc1ccccc1	PSY	phenyl ethenesulfonate
Cc1ncc(CO[P](O)(O)=O)c(CNc2csc(c2)C(O)=O)c1O	PSZ	4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]thiophene-2-carboxylic acid
[Pt++]	PT	platinum (ii) ion
CCOC(=O)C[P](O)(=O)[C@@H](N)CC(C)C	PT0	(r)-[(1r)-1-amino-3-methylbutyl](2-ethoxy-2-oxoethyl)phosphinic acid
Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2n1	PT1	pteroic acid
C1CN[Pt]2(N1)[n+]3cccc4ccc5ccc[n+]2c5c34	PT2	[ethane-1,2-diaminato(2-)-kappa~2~n,n'](1,10-phenanthroline-kappa~2~n~1~,n~10~)platinum(2+)
CCCNC(=O)[C@H](O)[C@@H](O)C(O)=O	PT3	n-propyl-tartramic acid
[Pt+4]	PT4	platinum (iv) ion
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C/C=C/CC=CCCCCC	PT5	[(2r)-1-octadecanoyloxy-3-[oxidanyl-[(1r,2r,3s,4r,5r,6s)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phospho ryl]oxy-propan-2-yl] (8z)-icosa-5,8,11,14-tetraenoate
Cc1c(N)cccc1CN2C=CC(=CC2=O)OCCc3sccc3	PT6	1-(3-amino-2-methylbenzyl)-4-[2-(thiophen-2-yl)ethoxy]pyridin-2(1h)-one
Cl[Pt++]c1ccccc1c2ccccn2.c3ccc(cc3)P(c4ccccc4)c5ccccc5	PT7	chloro[2-(pyridin-2-yl-kappan)phenyl-kappac~1~](triphenyl-lambda~5~-phosphanyl)platinum(2+)
[Pt].N(c1ccccn1)c2cccc(n2)c3cccc(Nc4ccccn4)n3	PT9	[pt(h2bapbpy)] platinum
CC(C)C[C@H](N)[P](O)(=O)CC(O)=O	PTA	[(1-amino-3-methyl-butyl)-hydroxy-phosphinoyl]-acetic acid
CC(C)(C)c1oc(nn1)C(=O)[C@@H]2CCCN2	PTB	(5-tert-butyl-1,3,4-oxadiazol-2-yl)[(2r)-pyrrolidin-2-yl]methanone
CNC(=O)[C@H]1[C@@H]([C@H]1c2ccc(O[P](O)(O)=O)cc2)C(O)=O	PTC	2-methylcarbamoyl-3-(4-phosphonooxy-phenyl)-cyclopropanecarboxylic acid
O=CCCCC=O	PTD	pentanedial
O.O.NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@@H]4CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[C@H]5O[C@H]6NC7=C(N[C@H]6C8=C5S[W]9(SC4=C3S9)S8)C(=O)NC(=N7)N)C(=O)N1	PTE	tungstopterin cofactor
CSCc1ccccc1	PTF	[(methylsulfanyl)methyl]benzene
CCCCC\C=C\C=C/1[C@@H](C\C=C\CCCC(O)=O)C=CC/1=O	PTG	(5e,14e)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid
N[C@@H](Cc1ccc(O[P](O)(O)=O)c(CO)c1)C(O)=O	PTH	ce1-methylene-hydroxy-phosphotyrosine
Oc1ccc2[C@H](N(CCc2c1)c3ccccc3)c4ccc(OCCN5CCCCC5)cc4	PTI	2-phenyl-1-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-1,2,3,4-tetrahydro-isoquinolin-6-ol
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	PTJ	5'-o-[(s)-hydroxy{[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]oxy}phosphoryl]adenosine
O[S](=O)(=O)c1cc(c2ccc3c4c(ccc1c24)c(cc3[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O	PTK	pyrene-1,3,6,8-tetrasulfonic acid
CCCCC=O	PTL	pentanal
C[C@](N)(Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O	PTM	alpha-methyl-o-phosphotyrosine
N.N.N.[Pt++]	PTN	platinum triamine ion
CN1[C@H]2CC[C@@H]1CC(O)C2	PTO	pseudotropine
CC1=CN([C@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	PTP	thymidine-3',5'-diphosphate
OC[C@H]1O[C@@H](SCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	PTQ	2-phenylethyl 1-thio-beta-d-galactopyranoside
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O	PTR	o-phosphotyrosine
C[C@H]1C[C@H](N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=O	PTS	(4s-trans)-4-(amino)-5,6-dihydro-6-methyl-4h-thieno (2,3-b)thiopyran-2-sulfonamide-7,7-dioxide
COc1nc(N)nc2N[C@@H]3O[C@@H]4CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[C@H]5O[C@H]6NC7=C(N[C@H]6C8=C5S[W]9(O)(SC4=C(S9)[C@@H]3Nc12)S8)C(=O)NC(=N7)N	PTT	tungstopterin
CCSC(N)=Nc1ccccc1	PTU	2-ethyl-1-phenyl-isothiourea
O=C(CSc1n[nH]c(n1)c2ccncc2)c3sccc3	PTV	2-[[5-(4-pyridyl)-1h-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone
C1N2CN3CN1CP(C2)C3	PTW	1,3,5-triaza-7-phosphatricyclo[3.3.1.1~3,7~]decane
CO\N=C(/C(=O)NC[P](O)(O)=O)c1csc(N)n1	PTX	{[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)ethanoyl]amino}methylphosphonic acid
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)CO[P@](O)(=O)OCCN	PTY	phosphatidylethanolamine
Cc1sc(N)nc1c2ccccc2	PTZ	5-methyl-4-phenyl-1,3-thiazol-2-amine
COc1ccc(C[C@H](N[P](O)(O)=O)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1	PU	puromycin-n-aminophosphonic acid
CCCCn1c(Cc2cc(OC)ccc2OC)nc3c(N)nc(F)nc13	PU0	9-butyl-8-(2,5-dimethoxy-benzyl)-2-fluoro-9h-purin-6-ylamine
COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC	PU1	8-(2-chloro-3,4,5-trimethoxy-benzyl)-2-fluoro-9-pent-4-ylnyl-9h-purin-6-ylamine
COc1ccc(OC)c(Cc2[nH]c3c(N)nc(F)nc3n2)c1	PU2	8-(2,5-dimethoxy-benzyl)-2-fluoro-9h-purin-6-ylamine
CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc3c(N)ncnc13	PU3	9-butyl-8-(3,4,5-trimethoxybenzyl)-9h-purin-6-amine
CCCCn1c(Cc2ccc(OC)cc2)nc3c(N)ncnc13	PU4	9-butyl-8-(4-methoxybenzyl)-9h-purin-6-amine
CCCCn1c(Cc2cccc(OC)c2)nc3c(N)ncnc13	PU5	9-butyl-8-(3-methoxybenzyl)-9h-purin-6-amine
CCCCn1c(Cc2ccc3OCOc3c2)nc4c(N)ncnc14	PU6	8-benzo[1,3]dioxol-,5-ylmethyl-9-butyl-9h-
CCCCn1c(Cc2cc(OC)ccc2OC)nc3c(N)ncnc13	PU7	9-butyl-8-(2,5-dimethoxy-benzyl)-9h-purin-6-ylamine
CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc3c(N)ncnc13	PU8	9-butyl-8-(2-chloro-3,4,5-trimethoxy-benzyl)-9h-purin-6-ylamine
COc1cc(Cc2nc3c(N)ncnc3n2CCCC#C)c(Cl)c(OC)c1OC	PU9	8-(2-chloro-3,4,5-trimethoxy-benzyl)-9-pent-4-ylnyl-9h-purin-6-ylamine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[C@H]4C[C@@H](O[C@@H]4CO[P](O)(O)=O)N5C=CC(=O)NC5=O)[C@@H](O[P](O)(O)=O)[C@H]3O	PUA	adenylate-3'-phosphate-[[2'-deoxy-uridine-5'-phosphate]-3'-phosphate]
CCC1=C(C)C(=O)N[C@H]1Cc2[nH]c(\C=C3/N=C(C[C@H]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C	PUB	phycourobilin
CCCCC[C@H](O)/C=C/[C@H]1[C@H]2C[C@H](CO2)[C@@H]1C\C=C/CCCC(O)=O	PUC	(5z)-7-{(1r,4s,5s,6r)-6-[(1e,3s)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid
C[C@H](O)[C@H](O)[C@H](O)C(=O)CO	PUD	6-deoxy-l-psicose
OC(=O)[C@@H]1CCN(C1)c2ccccc2	PUE	(3~{r})-1-phenylpyrrolidine-3-carboxylic acid
C[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O	PUF	6-deoxy-alpha-l-psicofuranose
OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)NC2=C1NC(=O)NC2=O	PUG	3-(1,3,7-trihydro-9-d-ribityl-2,6,8-purinetrione-7-yl)
Cc1cc(N)nc2cccnc12	PUI	4-methyl-1,5-naphthyridin-2-amine
CCCCCCOCCOCCNC(=O)c1ccc(C(O)=O)c(c1)C2=C3C=C[C](C=C3[Si](C)(C)c4cc(ccc24)N5CC(F)C5)=[N+]6C[CH](F)C6	PUJ	(1e,3s)-1-{10-[2-carboxy-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5,5-dimethyldibenz o[b,e]silin-3(5h)-ylidene}-3-fluoroazetidin-1-ium
N[C@H](CN[C@@H](Cc1ccccc1)C(O)=O)Cc2ccccc2	PUK	n-[(2s)-2-amino-3-phenylpropyl]-l-phenylalanine
CO[C@H]1[C@@H](C)O[C@@H](O[C@@H](C)[C@@H](O)/C=C/C=C/C=C/C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]2C/C=C/C=C/C=C/[C@H](O)C(=O)\C(=C\C=C\C(=C\[C@@H](O)\C(=C\CC(=O)O2)C)C)C)[C@H](OC)[C@H]1O	PUL	(1s,2s,3e,5e,7e,10s,11s,12s)-12-[(2r,4e,6e,8z,10r,12e,14e,16z,18s,19z)-10,18-dihydroxy-12,16,19-trimethyl-11,22-dioxoox acyclodocosa-4,6,8,12,14,16,19-heptaen-2-yl]-2,11-dihydroxy-1,10-dimethyl-9-oxotrideca-3,5,7-trien-1-yl 6-deoxy-2,4-di-o-methyl-beta-l-galactopyranoside
NC(=N)NCC(=O)N(O)[C@@H](CCC(N)=O)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C2=CNC(=O)NC2=O	PUM	(1s)-1,4-anhydro-5-[(n-carbamimidoylglycyl-n~2~-hydroxy-l-glutaminyl)amino]-5-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-d-ribitol
CC(C)CC(C)(C)CC(C)(C)CC(C)(C)C	PUN	2,2,4,4,6,6,8-heptamethylnonane
CCC(=O)N1CCN2Cc3cc(C#CC)c(c(F)c3OC[C@H]2C1)c4c(O)cccc4Cl	PUO	1-[(4~{a}~{r})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one
OC[C@H]1OC[C@H](O)[C@@H]1O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)N3C=CC(=O)NC3=O	PUP	(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-4-hydroxy-2-({[(s)-hydroxy{[(2r,3s,4s)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy}phosphoryl]oxy}methyl)tetrahydrofuran-3-yl dihydrogen phosphate
OC[C@@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3O[C@H]2c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]1O	PUQ	pelargonidin 3-o-beta-d-glucoside
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c[nH+]c3cncnc23	PUR	purine riboside
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CONC(N)=O)C(O)=O)c1O	PUS	(e)-o-(carbamoylamino)-n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-l-serine
NCCCCN	PUT	1,4-diaminobutane
CC(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc14	PUU	(4r)-1-acetyl-6-chloro-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
COc1cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(C(O)=O)c(F)c4	PUV	2-fluoro-4-{[(1r)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
NCCCCNC(=O)C[P](O)(O)=O	PUW	n-(phosphonoacetyl)-putrescine
CCCCn1c(Cc2ccc3OCOc3c2)nc4c(N)nc(F)nc14	PUX	8-benzo[1,3]dioxol-,5-ylmethyl-9-butyl-2-fluoro-9h-purin-6-ylamine
COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1	PUY	puromycin
COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1	PUZ	8-(2,5-dimethoxy-benzyl)-2-fluoro-9-pent-9h-purin-6-ylamine
Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3cc(O)cc(O)c3C2	PV0	2-[(2,4-dihydroxyphenyl)sulfonyl]-2,3-dihydro-1h-isoindole-4,6-diol
Oc1cc(O)c(cc1Br)C(=O)N2Cc3ccccc3C2	PV1	(5-bromo-2,4-dihydroxyphenyl)(1,3-dihydro-2h-isoindol-2-yl)methanone
Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3ccccc3C2	PV2	4-(isoindolin-2-ylsulfonyl)benzene-1,3-diol
Clc1cccc(COc2ccccc2CNCc3ccncc3)c1	PV3	1-{2-[(3-chlorophenyl)methoxy]phenyl}-n-[(pyridin-4-yl)methyl]methanamine
CCCc1ccc(Oc2ccccc2)c(O)c1	PV4	2-phenoxy-5-propyl-phenol
Cc1ncccc1c2cnc(NCc3c(F)cc(C#N)c4OCCc34)n5cnnc25	PV5	5-fluoranyl-4-[[[8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile
NC(=O)c1ccccc1S	PV6	2-sulfanylbenzamide
COc1cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(cc4)C(O)=O	PV7	4-{[(1r)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3ccc(O)cc3C2	PV8	4-[(5-hydroxy-1,3-dihydro-2h-isoindol-2-yl)sulfonyl]benzene-1,3-diol
O[C@H](C[C@H](O)/C=C/c1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4)CC(O)=O	PV9	pitavastatin
CC(C)[C@H](N)[P](O)(O)=O	PVA	1-amino-2-methyl-propylphosphonic acid
CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c3ncn(C(C)C)c3n1	PVB	purvalanol b
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)\C(O)=C(O)/C(O)=O	PVC	(2e,4r,5s)-2,3,4,5-tetrahydroxy-6-(palmitoyloxy)hex-2-enoic acid
OC(=O)CCC(=O)Nc1cc2cc(O)c(O)cc2[n+]3[C@@H](CCNc13)C(O)=O	PVE	(1s)-1-carboxy-5-[(3-carboxypropanoyl)amino]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium
NCc1cccc(OCc2ccc(Cl)cc2)c1	PVF	1-{3-[(4-chlorophenyl)methoxy]phenyl}methanamine
CCC1=C(C)C(=O)N[C@H]1Cc2[nH]c(\C=C3/N=C(\C=C/4NC(=O)C(=C/4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C	PVG	phycoviolobilin, green light-absorbing form
COC(=O)[C@@H](N)Cc1c[nH]c[nH+]1	PVH	histidine-methyl-ester
N[C@H]1C=C(C[C@@H](O)[C@@H]1O)C(O)=O	PVI	(4r,5r)-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylic acid
C[C@]1(CC(=O)Nc2sccn2)NCCc3cc(OC[C@@H]4CCCCO4)c(Oc5ccc(C(O)=O)c(F)c5)cc13	PVJ	2-fluoro-4-{[(1r)-1-methyl-6-{[(2s)-oxan-2-yl]methoxy}-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
N[C@@H](CN1C(=O)NC(=O)C2=C1COC2)C(O)=O	PVK	(s)-1-(2'-amino-2'-carboxyethyl)-5,7-dihydrofuro[3,4-d]-pyrimidine-2,4(1h,3h)-dione
CC(=O)C=O	PVL	pyruvoyl group
COc1ccc(cc1)N2N=C(C=C(C)C2=O)c3cn(CCOc4cc5CCN[C@](C)(CC(=O)Nc6sccn6)c5cc4Oc7ccc(C(O)=O)c(F)c7)nn3	PVM	2-fluoro-4-{[(1r)-6-(2-{4-[1-(4-methoxyphenyl)-5-methyl-6-oxo-1,6-dihydropyridazin-3-yl]-1h-1,2,3-triazol-1-yl}ethoxy)-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
CCC1=C(C)C(=O)N[C@@H]1Cc2[nH]c(\C=C\3N=C(\C=C/4NC(=O)C(=C/4C)CC)C(=C\3CCC(O)=O)C)c(CCC(O)=O)c2C	PVN	phycoviolobilin
CC(O)(O)C(O)=O	PVO	2,2-bis(oxidanyl)propanoic acid
Cc1nc(nc(N2CCN(CCO)CC2)c1Cl)c3ccccn3	PVP	2-{4-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]piperazin-1-yl}ethanol
N[C@@H](CN1C(=O)NC(=O)C2=C1CNC2)C(O)=O	PVQ	(s)-1-[2'-amino-2'-carboxyethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2,4(1h,3h)-dione
CC(=O)N1CCN(CC1)CC(=O)Nc2cnccc2C3CC3	PVR	2-(4-acetylpiperazin-1-yl)-n-(4-cyclopropylpyridin-3-yl)acetamide
C=C[S](=O)(=O)c1ccccc1	PVS	(ethenylsulfonyl)benzene
FC(F)(F)c1cnc(Nc2ccc3NC(=O)Cc3c2)nc1NCc4cccnc4	PVT	5-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
Clc1cccc(COc2ccccc2CNCc3cccnc3)c1	PVU	1-{2-[(3-chlorophenyl)methoxy]phenyl}-n-[(pyridin-3-yl)methyl]methanamine
COc1cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1OC	PVV	2-[(1r)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]-n-(1,3-thiazol-2-yl)acetamide
COCCN1C(=S)NC(=O)c2[nH]cnc12	PVW	3-(2-methoxyethyl)-2-thioxo-1,2,3,7-tetrahydro-6h-purin-6-one
COc1cc2O[C@H]3O[C@H]([C@H](O)[C@H]3c2c4OC(=O)C5=C(C=CC5=O)c14)N(C=O)C6=C(N[C@H]7C[C@H](O)[C@@H](CO[P](O)(O)=O)O7)N=C(N)NC6=O	PVX	n-(2-amino-5-{formyl[(6as,8r,9r,9ar)-9-hydroxy-4-methoxy-1,11-dioxo-1,6a,8,9,9a,11-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-8-yl]amino}-6-oxo-1,6-dihydropyrimidin-4-yl)-2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosylamine
CCCCCCOCCOCCNC(=O)c1ccc(C(O)=O)c(c1)C2=C3C=CC(C=C3Oc4cc(ccc24)N(C)C)=[N+](C)C	PVY	9-[2-carboxy-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-6-(dimethylamino)-n,n-dimethyl-3h-xanthen-3-iminium
CCCCCCCCCn1cc[n+](CC(O)([P](O)(O)=O)[P](O)(O)=O)c1	PVZ	[1-hydroxy-2-(1-nonyl-1h-3lambda~5~-imidazol-3-yl)ethane-1,1-diyl]bis(phosphonic acid)
Cc1ncc(CO[P](O)(O)=O)c(CN=C(CCC(O)=O)C(O)=O)c1O	PW0	(~{z})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pent-2-enedioic acid
[NH3+]Cc1ccc(F)c(Oc2ccccc2)c1F	PW1	[2,4-bis(fluoranyl)-3-phenoxy-phenyl]methylazanium
COc1ccc2cc(ccc2c1)c3cnc(c(O)c3)C(=O)NCC(O)=O	PW2	2-[[5-(6-methoxynaphthalen-2-yl)-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid
CC(=O)N1CCNC(=O)C1	PW3	4-acetyl-piperazin-2-one
Cc1cc(NC(=O)CCC(O)=O)nc(C)c1Br	PW5	4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid
CC(=O)C(/C)=C/C=C/C=C\C=C\C=C/C=C/C=C/C=C/C=C\C=C\C/C=C/C(O)=O	PW6	(2e,5e,7z,9e,11e,13e,15z,17e,19z,21e,23e)-24-methyl-25-oxohexacosa-2,5,7,9,11,13,15,17,19,21,23-undecaenoic acid
Nc1nccc(n1)C(F)(F)F	PW7	4-(trifluoromethyl)pyrimidin-2-amine
OC(=O)CCC(=O)Nc1cc2c(Br)cccc2cn1	PW8	4-[(5-bromanylisoquinolin-3-yl)amino]-4-oxidanylidene-butanoic acid
[O-][W]123([O-])O[W]45([O-])([O-])O[W]67([O-])([O-])O[W]89([O-])([O-])O[W]%10%11([O-])([O-])O[W]%12([O-])([O-])(O1)O[W]%13%14([O-])(O2)O[W]%15([O-])(O4)(O6)O[W]([O-])(O%10)(O8)(O%13)[O++]%14%15[P-]([O+]35)([O+]%11%12)[O+]79	PW9	trilacunary keggin
Fc1ccc2C(=O)NC=Nc2c1	PWA	7-fluoroquinazolin-4(3h)-one
[NH3+]c1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](S)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3F)n6cnc7c([NH3+])ncnc67	PWB	3',3'-c-[2'fdamp-2'fdam(ps)]
CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)c3ccc(CCN=[N+]=[N-])cc3)[C@]4(C)O[C@H]4[C@H](C)[C@@H]5C[C@@]1(O)NC(=O)O5	PWC	[(1~{s},2~{r},3~{s},5~{s},6~{s},16~{e},18~{e},20~{r},21~{s})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl] 4-[2-(2-azanylhydrazinyl)ethyl]benzoate
Fc1cnc2[nH]ccc2c1	PWD	5-fluoro-1h-pyrrolo[2,3-b]pyridine
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC)CO[P](O)(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O[P](O)(O)=O)[C@H]1O	PWE	(2r)-1-(butanoyloxy)-3-{[(r)-hydroxy{[(1s,2s,3s,4s,5s,6r)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl hexadecanoate
COc1cc(ccc1O)\C=C\C(=O)OCCc2ccccc2	PWF	2-phenylethyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
FC(F)c1nnc2n1cccc2C(F)(F)F	PWG	3-(difluoromethyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine
CC(C)=CCOC(=O)/C=C/c1ccc(O)c(O)c1	PWH	3-methylbut-2-en-1-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CNCC#CCOCc1cc(Cl)ccc1c2ccc(Cl)cc2	PWI	4-[[5-chloranyl-2-(4-chlorophenyl)phenyl]methoxy]-n-methyl-but-2-yn-1-amine
FC(F)(F)c1cn2ccnc2c(Cl)c1C#N	PWJ	8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carbonitrile
COc1cc(C[C@@H](C)[C@H](C)Cc2ccc(O)c(OC)c2)ccc1O	PWK	4,4'-[(2r,3r)-2,3-dimethylbutane-1,4-diyl]bis(2-methoxyphenol)
Nc1nc2cc[nH]c2cc1Br	PWL	6-bromo-1h-pyrrolo[3,2-b]pyridin-5-amine
Fc1cccc2N=CNC(=O)c12	PWM	5-fluoroquinazolin-4(3h)-one
OC(=O)c1ccccc1/C=N/NC(=O)CCC=O	PWN	2-[(~{e})-(4-oxidanylidenebutanoylhydrazinylidene)methyl]benzoic acid
Fc1ccc2N=CNC(=O)c2c1	PWP	6-fluoroquinazolin-4(3h)-one
OC(=O)c1ccc(cc1)/C=N/NC(=O)CCC=O	PWQ	4-[[2-(4-oxidanylidenebutanoyl)hydrazinyl]methyl]benzoic acid
[O-][n+]1cc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc23)c4ccccc4c1	PWR	(4r)-6-chloro-n-(2-oxo-2lambda~5~-isoquinolin-4-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
CSC1=NC(=CC(=O)N1C)C(F)(F)F	PWS	3-methyl-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4(3h)-one
OC(=O)c1ccccc1CNNC(=O)CCCC=O	PWT	2-[[2-(5-oxidanylidenepentanoyl)hydrazinyl]methyl]benzoic acid
CC(C)OC(=O)n1c2cc(Nc3ccc(cc3)c4cnc(C)n4C)ncc2cc1c5cnn(C)c5	PWU	isopropyl 6-((4-(1,2-dimethyl-1h-imidazol-5-yl)phenyl)amino)-2-(1-methyl-1h-pyrazol-4-yl)-1h-pyrrolo[3,2-c]pyridine-1-carboxylate
C[C@H](NC1=CC=C(C#N)N(C)C1=O)C2=Cc3cc(Cl)ccc3NC2=O	PWV	5-{[(1s)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile
OC(=O)c1ccc(cc1)/C=N/NC(=O)CCCC=O	PWW	4-[[(~{e})-5-oxidanylidenepentanoyldiazenyl]methyl]benzoic acid
Cn1c(N)nc2cccc(Cl)c12	PWX	7-chloro-1-methyl-1h-benzimidazol-2-amine
COc1ccc2cc(CC(O)=O)ccc2c1	PWY	(6-methoxynaphthalen-2-yl)acetic acid
CCCCC[C@H](O)/C=C/[C@H]1[C@H]2CO[C@H](C2)[C@@H]1C\C=C\CCCC(O)=O	PWZ	(5e)-7-{(1r,4s,5s,6r)-5-[(1e,3s)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-6-yl}hept-5-enoic acid
CO[C@@H]1\C=C\C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)CCCCCCC\C=C/C(O)=O)[C@]3(C)O[C@H]3[C@H](C)[C@H]4C[C@@]1(O)NC(=O)O4	PX0	(~{z})-11-[[(1~{r},2~{r},3~{s},5~{s},6~{s},16~{e},18~{e},20~{r},21~{s})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-11-oxidanylidene-undec-2-enoic acid
Cc1c(N)cc(C(O)=O)c2N=C3C(=C(C)C(=O)C(=N)C3=C(O)O)Oc12	PX1	(1z)-7-amino-1-(hydroxymethylene)-2-imino-4,6-dimethyl-3-oxo-2,3-dihydro-1h-phenoxazine-9-carbaldehyde
CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)([O-])=O)OC(=O)CCCCCCCCCCC	PX2	1,2-dilauroyl-sn-glycero-3-phosphate
COc1ccc(CNC(=O)c2ccccc2CN(CC=C)Cc3ccc4OCOc4c3C(O)=O)cc1	PX3	5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	PX4	1,2-dimyristoyl-sn-glycero-3-phosphocholine
OC1(C=CC(=O)C=C1)c2sc3ccccc3n2	PX5	4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)([O-])=O)OC(=O)CCCCCCCCCCCCCCC	PX6	1,2-dipalmitoyl-sn-glycero-3-phosphate
CN1C(=O)N[S](=O)(=O)c2ccccc12	PX7	4-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2h,4h)-trione
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC	PX8	1,2-distearoyl-sn-glycero-3-phosphate
CCCCOc1ccc(OCCCN2CCOCC2)cc1	PX9	pramocaine
Cc1cnc(C(O)=O)c2N=C3C(=C(C)C(=O)C(=C3C(O)=O)N)Oc12	PXA	2-amino-1,9-dicarbonyl-4,6-dimethyl-10-dehydro-3-oxo(8-aza)phenoxazine
CCC(=O)N[S](=O)(=O)c1ccc(cc1)c2c(C)onc2c3ccccc3	PXB	parecoxib
OC(=O)c1cccc2nc3c(cccc3C(O)=O)nc12	PXC	phenazine-1,6-dicarboxylic acid
COc1cnc(OC)n2nc(N[S](=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12	PXD	2-(2,2-difluoroethoxy)-n-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
CC(C)C1=C\C(=N/O)C(=CC1=O)C	PXE	2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione 1-oxime
Cc1cc(F)c(C(O)=O)c2N=C3C(=C(C)C(=O)C(=C3C(O)=O)N)Oc12	PXF	2-amino-1,9-dicarbonyl-4,6-dimethyl-10-dehydro-8-fluoro-3-oxophenoxazine
Cc1ncc(CO[P](O)(O)=O)c(CNc2cccc(c2)C(O)=O)c1O	PXG	3-[o-phosphonopyridoxyl]--amino-benzoic acid
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](C=O)[C@H](O)CCc2sccc2	PXH	(2~{r},4~{s})-5,5-dimethyl-2-[(2~{s},3~{r})-3-oxidanyl-1-oxidanylidene-5-thiophen-2-yl-pentan-2-yl]-1,3-thiazolidine-4-carboxylic acid
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@@H](C)C[C@H](C)C(=O)\C=C\[C@H]1C	PXI	4-{[4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2h-pyran-2-yl]oxy}-12-ethyl-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione
Oc1cccc(C(=O)NCCCCCCNC(=O)c2cccc(O)c2O)c1O	PXJ	n,n'-hexane-1,4-diylbis(2,3-dihydroxybenzamide)
CC(C)(C)C#CCc1c[nH]c2ncsc12	PXK	6-(4,4-dimethylpent-2-ynyl)-4~{h}-pyrrolo[2,3-d][1,3]thiazole
Cc1ncc(CO)c(C=O)c1O	PXL	3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde
Cc1ncc(CO)c(CN)c1O	PXM	4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
C[C@@H](O)COC[C@](COC[C@H](C)O)(COC[C@@H](C)O)COC[C@@H](C)O	PXN	(2s)-1-[3-{[(2r)-2-hydroxypropyl]oxy}-2,2-bis({[(2r)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol
CC\C=N/O	PXO	(1z)-propanal oxime
Cc1ncc(CO[P](O)(O)=O)c(CO)c1O	PXP	pyridoxine-5'-phosphate
CC[C@@H]1[C@@H](C)C(=O)N=C1Cc2[nH]c(Cc3[nH]c(\C=C4/NC(=O)C(=C4C)CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C	PXQ	3-[5-[[(3~{r},4~{r})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(~{z})-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{h}-pyrrol-2-yl]methyl]-4-methyl-1~{h}-pyrrol-3-yl]propanoic acid
CNCC1=CC=C(CC1)OCC2=C(OCc3ccccc3)C=CCC2	PXR	n-methyl-1-[4-[(2-phenylmethoxycyclohexa-1,3-dien-1-yl)methoxy]cyclohexa-1,3-dien-1-yl]methanamine
CCCCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCCCCCCCCC	PXS	(2s)-propane-1,2-diyl dihexadecanoate
C[C@@H]\1C[C@@]2(C)CC[C@@H](O2)[C@@]34CC[C@@](C)(C[C@@H](O3)[C@H]5O[C@](C)(CC5=O)[C@@H](O)[C@@H]6CC[C@@]7(CCC[C@H](O7)[C@@H](C)C(=O)O[C@@H]8C[C@H](O[C@@H]8/C=C/C(=C\1)/C)[C@@]9(O)OCCC(=C9O)C)O6)O4	PXT	pectenotoxin-2
OC(=O)[C@]1(O)CCCN1	PXU	2-hydroxy-l-proline
COc1ccc(cc1)C(=O)NCCCCCCCCO	PXV	n-(8-hydroxyoctyl)-4-methoxybenzamide
N\C(S)=[N+]/1[C@H]2CC[C@@H]/1[C@@H](C2)NC(=O)c3ccc(cc3Cl)c4cccc(c4)C5(CC5)C#N	PXW	(1r,2r,4s,7e)-7-[amino(sulfanyl)methylidene]-2-{[(1p)-3-chloro-3'-(1-cyanocyclopropyl)[1,1'-biphenyl]-4-carbonyl]amino}-7-azabicyclo[2.2.1]heptan-7-ium
CC(=O)Nc1cc2cccnc2c3ncccc13	PXX	n-1,10-phenanthrolin-5-ylacetamide
Cc1ccc(C)cc1	PXY	para-xylene
Cc1ccc(C(O)=O)c2N=C3C(=C(C)C(=O)C(=C3C(O)=O)N)Oc12	PXZ	2-amino-1,9-dicarbonyl-4,6-dimethyl-10-dehydro-phenoxazin-3-one
C[C@H](O)[C@@](N)(O)[O-]	PY0	(1s,2s)-1-amino-1,2-dihydroxypropan-1-olate
[nH]1cc(c2ccnc3ccccc23)c(n1)c4ccccn4	PY1	4-(3-pyridin-2-yl-1h-pyrazol-4-yl)quinoline
SCc1cccnc1	PY2	3-(mercaptomethylene)pyridine
CC[C@@H](C)NC(=O)c1cc(N)cc(c1)C2=CN=C(NC(C)C)C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(N)=N	PY3	5-[amino(imino)methyl]-2-[({[6-[3-amino-5-({[(1r)-1-methylpropyl]amino}carbonyl)phenyl]-3-(isopropylamino)-2-oxopyrazin-1(2h)-yl]acetyl}amino)methyl]-n-pyridin-4-ylbenzamide
CC[C@@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	PY4	2-[o-phosphonopyridoxyl]-amino-butyric acid
CCC[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	PY5	2-[o-phosphonopyridoxyl]-amino-pentanoic acid
CCCC[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	PY6	2-[o-phosphonopyridoxyl]-amino-hexanoic acid
OCc1ccncc1	PY7	pyridin-4-ylmethanol
Brc1cnc2Nc3cccc(c3)[S](=O)(=O)NCCCNc1n2	PY8	6-bromo-13-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1~3,7~]nonadeca-1(18),3(19),4,6,14,16-hexaene 13,13-dioxide
Cc1ccccc1[C@H]2CCCN2C(=O)c3ccc(O)cc3O	PY9	4-{[(2r)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
N[C@@H](Cc1ccc2ccc3cccnc3c2n1)C(O)=O	PYA	3-(1,10-phenanthrol-2-yl)-l-alanine
Cn1cc(N)cc1C(O)=O	PYB	4-amino-(1-methylpyrrole)-2-carboxylic acid
[O-]C(=O)c1[nH]ccc1	PYC	pyrrole-2-carboxylate
Cc1ncc(C)c(N)n1	PYD	2,5-dimethyl-pyrimidin-4-ylamine
C1CCOCC1	PYE	tetrahydropyran
OCc1cccnc1	PYF	3-pyridinylcarbinol
Oc1cccc(O)c1O	PYG	benzene-1,2,3-triol
C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(O)=O	PYH	n~6~-{[(2r,3r)-3-methyl-3,4-dihydro-2h-pyrrol-2-yl]carbonyl}-l-lysine
Cc1ncc(C[n+]2cccc(CCO[P@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1	PYI	1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-methylpyridinium
CCc1ccccc1	PYJ	phenylethane
C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(O)=O	PYL	pyrrolysine
CC(=O)C(N)=O	PYM	pyruvamide
O=C(CCN1CCCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC5)cc4nc3c2	PYN	3-pyrrolidin-1-yl-n-[6-(3-pyrrolidin-1-yl-propionylamino)-acridin-3-yl]-propionamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC=NC2=O	PYO	1-(beta-d-ribofuranosyl)-pyrimidin-2-one-5'-phosphate
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)c2ccc3ccc4cccc5ccc2c3c45	PYP	2'-deoxyribofuranosylpyrene-5'-monophosphate
O=C1CCc2cccc3CCN1c23	PYQ	pyroquilon
CC(=O)C(O)=O	PYR	pyruvic acid
Sc1ccccn1	PYS	2-pyridinethiol
NC(=C)C(N)=O	PYT	2-aminoprop-2-enamide
Oc1cc(O)c(c(O)c1)C(=O)n2cccc2	PYU	2-(1h-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol
Brc1ccc(c2ccccc12)[S](=O)(=O)NCc3ccccn3	PYV	4-bromo-n-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide
CCC(\C)=C1/OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3ncccc3O)[C@@H](C)OC1=O	PYW	pyridomycin
Cc1ncc(CSSC[C@H](N)C(O)=O)c(CN)c1O	PYX	s-[s-thiopyridoxaminyl]cysteine
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)c2ccccc2	PYY	d-ribofuranosyl-benzene-5'-monophosphate
Ic1c[nH]nc1	PYZ	4-iodopyrazole
CNCc1ccc(OCc2cc(Cl)ccc2OCc3ccccc3)cc1	PZ0	1-[4-[(5-chloranyl-2-phenylmethoxy-phenyl)methoxy]phenyl]-n-methyl-methanamine
COc1ccccc1COCCCOc2ccc(cc2)N3[C@H](CNCC3=O)COC4=C[C@H]5N(CCCO)C=CC=C5C=C4	PZ1	(6r)-6-({[1-(3-hydroxypropyl)-1,7-dihydroquinolin-7-yl]oxy}methyl)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)piperazin-2-one
Cc1cc(Oc2ccc(Cc3n[nH]c4nnccc34)cc2Br)cc(c1)C#N	PZ2	3-[2-bromo-4-(1h-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile
COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(OC(=O)NCc5ccccc5)cc4)Cc6cncn6C)c7oc(C=O)cc7	PZ3	4-({(3r)-7-(5-formylfuran-2-yl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1h-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1h-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate
CNc1nc(ncc1F)c2c[nH]c3ncncc23	PZ4	5-fluoro-n-methyl-2-(7h-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
Nc1ccc2c3ccc(N)cc3[n+](CCCCCC#C)c(c4ccccc4)c2c1	PZ5	5-hept-6-ynyl-6-phenyl-phenanthridin-5-ium-3,8-diamine
NC[C@@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34	PZ6	(4s)-4-(aminomethyl)-6-chloro-n-(isoquinolin-4-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
C[C@H](N(C)C(=O)NCC(F)(F)F)c1cc[n+](cc1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c6nccn6cnc45)[C@@H](O)[C@H]2O	PZ7	[[(2~{r},3~{s},4~{r},5~{r})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-[4-[(1~{s})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Cc1cc(C(O)=O)c(C)n1c2cccc(Cl)c2	PZ8	1-(3-chlorophenyl)-2,5-dimethyl-pyrrole-3-carboxylic acid
NC(=O)c1cnccn1	PZA	pyrazine-2-carboxamide
Oc1ccc(c(O)c1)c2n[nH]cc2Oc3ccccc3	PZB	4-(4-phenoxy-1h-pyrazol-3-yl)benzene-1,3-diol
CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(=CC[C@H]3NC(C)=O)CNCCO)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN	PZC	(2s)-n-[(1r,2s,3s,4r,5s)-4-{[(2s,3r)-3-(acetylamino)-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2h-pyran-2-yl]oxy}-5-amino-2-{[3-deoxy-4-c-methyl-3-(methylamino)-beta-l-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide
COc1cc2NC[C@@H]3CC(=CN3C(=O)c2cc1OC)c4ccc5ccccc5c4	PZD	(11as)-7,8-dimethoxy-2-naphthalen-2-yl-1,10,11,11a-tetrahydro-5h-pyrrolo[2,1-c][1,4]benzodiazepin-5-one
C1CNCCN1	PZE	piperazine
COc1ccc(cn1)c2cc(ncn2)N3C[C@H](N)[C@H](C3)c4cc(F)c(F)cc4F	PZF	(3r,4s)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
Cc1n[nH]cc1[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N	PZG	[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-(3-methyl-1~{h}-pyrazol-4-yl)phosphinic acid
NCc1ccc(Br)cc1	PZH	1-(4-bromophenyl)methanamine
NC(=O)CN1CCCC1=O	PZI	2-(2-oxopyrrolidin-1-yl)acetamide
O[C@H]1C[S](=O)(=O)C[C@@H]1N2CCN(CC2)c3ccccc3Cl	PZJ	(3r,4r)-4-[4-(2-chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
Nc1ncnc(c2cnn(Cc3cccc(F)c3)c2)c1C#N	PZK	4-azanyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc4cc(Cl)cc(c4)C#N	PZL	3-[6-bromo-2-fluoro-3-(1h-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile
COc1ccc(CN)cc1	PZM	1-(4-methoxyphenyl)methanamine
CCCCCCN(C)CC(=O)[C@H](CC([O-])=O)NC(=O)[C@H](CC)N1C=C(N=C(NCc2nonc2C)C1=O)C(C)(C)C	PZN	3-(2-{5-tert-butyl-3-[(4-methyl-furazan-3-ylmethyl)-amino]-2-oxo-2h-pyrazin-1-yl}-butyrylamino)-5-(hexyl-methyl-amino)-4-oxo-pentanoic acid anion
[nH]1cccn1	PZO	pyrazole
Cc1ncc(CO[P](O)(O)=O)c(C=N)c1O	PZP	[5-hydroxy-4-(iminomethyl)-6-methyl-pyridin-3-yl]methyl dihydrogen phosphate
O=C1CN(C[C@@H]2N1CCc3ccccc23)C(=O)C4CCCCC4	PZQ	praziquantel
[nH]1ncc2cnccc12	PZR	1h-pyrazolo[4,3-c]pyridine
CCCC\C=C\C1=C(C)C(=O)[C@@]2(O1)[C@@H](O)[C@](NC2=O)(OC)C(=O)c3ccccc3	PZS	(5~{s},8~{s},9~{r})-2-[(~{e})-hex-1-enyl]-8-methoxy-3-methyl-9-oxidanyl-8-(phenylcarbonyl)-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
C[C@H]1O[C@H](O)[C@H](O)C[C@@H]1O	PZU	alpha-d-paratopyranose
CN[S](=O)(=O)c1ccc2N(CCc2c1)C(=O)c3ccccc3F	PZV	1-(2-fluorobenzene-1-carbonyl)-n-methyl-2,3-dihydro-1h-indole-5-sulfonamide
C[C@H]1N2C(=NNC1=O)COc3cc(C)c(NC4CNC4)cc23	PZW	(1r)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1h)-one
Cc1[nH]nc(c1)C(=O)OCc2cccnc2	PZX	pyridin-3-ylmethyl 5-methyl-1h-pyrazole-3-carboxylate
CC(C)(C)c1ccc(CN2CCN(CC2)[S](=O)(=O)Nc3ccc(SCCc4ccccc4)cc3C(O)=O)cc1	PZY	2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid
CN(C)Cc1c[nH]c2c(CCCO)cccc12	PZZ	3-{3-[(dimethylamino)methyl]-1h-indol-7-yl}propan-1-ol
N[C@H](CCN[C@@H](Cc1ccccc1)C(O)=O)Cc2ccccc2	Q00	n-[(3s)-3-amino-4-phenylbutyl]-l-phenylalanine
CC(C)(C)c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)Nc3ccc(SCCC(=O)Nc4ccccc4)cc3C(O)=O	Q01	2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid
N[C@@H](c1ccccc1)[P](O)(O)=O	Q02	[(r)-amino(phenyl)methyl]phosphonic acid
N[C@@H](C1CCCCC1)[P](O)(O)=O	Q03	[(r)-amino(cyclohexyl)methyl]phosphonic acid
N[C@@H](CC1CCCCC1)[P](O)(O)=O	Q04	[(1r)-1-amino-2-cyclohexylethyl]phosphonic acid
Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c2)c1	Q05	6-{[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenoxy]methyl}-4-methylpyridin-2-amine
N[C@@H](CCC1CCCC1)[P](O)(O)=O	Q06	[(1r)-1-amino-3-cyclopentylpropyl]phosphonic acid
CCC[C@H](C)[C@H](N)[P](O)(O)=O	Q07	[(1r,2s)-1-amino-2-methylpentyl]phosphonic acid
CCCC(CCC)[C@H](N)[P](O)(O)=O	Q08	[(1r)-1-amino-2-propylpentyl]phosphonic acid
CCOc1ccc(cc1)c2cc(C(=O)NCCCN3CCCC[C@H]3C)c4ccccc4n2	Q09	2-(4-ethoxyphenyl)-n-[3-[(2r)-2-methylpiperidin-1-yl]propyl]quinoline-4-carboxamide
OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3CCN(CC3)Cc4ccc(F)cc4	Q0A	2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid
CCOCCCNC(=O)c1c(N)n(c2ccccc2Cl)c3nc4ccccc4nc13	Q0B	2-amino-1-(2-chlorophenyl)-n-(3-ethoxypropyl)-1h-pyrrolo[2,3-b]quinoxaline-3-carboxamide
Cc1c([nH]nc1c2ccncc2)NC(=O)CCc3ccc(Cl)cc3	Q0C	3-(4-chlorophenyl)-n-[4-methyl-3-(pyridin-4-yl)-1h-pyrazol-5-yl]propanamide
OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)c3ccc4ccccc4c3	Q0D	2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid
Nc1ncnc(c2cnn(Cc3cccnc3)c2)c1C#N	Q0E	4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)CCC=C)[C@]3(C)O[C@H]3[C@H](C)[C@H]4C[C@@]1(O)NC(=O)O4	Q0F	[(1~{r},2~{r},3~{s},5~{s},6~{s},16~{e},18~{e},20~{r},21~{s})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl] pent-4-enoate
OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3CCN(CC3)c4ccccc4	Q0G	5-[(2-phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid
Nc1ncnc(c2cnn(Cc3ccc(F)c(F)c3)c2)c1C#N	Q0H	4-azanyl-6-[1-[[3,4-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
CCC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc12)c3cncc4ccccc34	Q0I	(4r)-6-chloro-n-(isoquinolin-4-yl)-n-propanoyl-3,4-dihydro-2h-1-benzopyran-4-carboxamide
Cc1ccc2n(c1)nc(c3ccc(F)cc3)c2c4ccncc4	Q0J	2-(4-fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
Cc1ccc(cc1)c2c[nH]c3N=C(N)NC(=O)c23	Q0K	2-amino-5-(p-tolyl)-3h-pyrrolo[2,3-d]pyrimidin-4(7h)-one
Cc1c(NC(=O)CCc2ccc(Cl)cc2)n[nH]c1c3cc[n+](cc3)[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)[C@@H](O)[C@H]4O	Q0L	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r})-5-[4-[3-[3-(4-chlorophenyl)propanoylamino]-4-methyl-1~{h}-pyrazol-5-yl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
CNC(=O)c1cc(cc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)c1O)C3(CCC3)C#N	Q0M	3-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-5-(1-cyanocyclobutyl)-2-hydroxy-n-methylbenzamide
Nc1ncnc(c2cnn(CCN3CCOCC3)c2)c1C#N	Q0N	4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
OC1=CC(=O)O[C@@H](C1)C=C2c3ccccc3c4ccccc24	Q0O	(6s)-6-{[(4am)-9h-fluoren-9-ylidene]methyl}-4-hydroxy-5,6-dihydro-2h-pyran-2-one
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CC(=O)c2ccccc2N)C(O)=O)c1O	Q0P	(2s)-4-(2-aminophenyl)-2-[(e)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxobutanoic acid
C[C@@H](n1cc(cn1)c2ncnc(N)c2C#N)c3ccccc3	Q0Q	4-azanyl-6-[1-[(1~{r})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
Fc1ccc(F)c(c1)[C@H]2CCCN2	Q0R	2-[2,5-bis(fluoranyl)phenyl]pyrrolidine
C[S](=O)(=O)c1cc(N[S](=O)(=O)c2cc(Br)ccc2O)cc(c1)[S](F)(F)(F)(F)F	Q0S	5-bromo-2-hydroxy-n-[3-(methylsulfonyl)-5-(pentafluoro-lambda~6~-sulfanyl)phenyl]benzene-1-sulfonamide
CCOC(=O)Cn1cc(cn1)c2ncnc(N)c2C#N	Q0T	ethyl 2-[4-(6-azanyl-5-cyano-pyrimidin-4-yl)pyrazol-1-yl]ethanoate
CN(Cc1cc[n+](cc1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O)C(=O)NCC(F)(F)F	Q0U	[[(3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-[4-[[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]methyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
CCn1cc(cn1)c2ncnc(N)c2C#N	Q0W	4-azanyl-6-(1-ethylpyrazol-4-yl)pyrimidine-5-carbonitrile
Oc1cc(O)c(c(O)c1)C(=O)/C(O)=C/c2ccc(O)c(O)c2	Q0X	(z)-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-1-[2,4,6-tris(oxidanyl)phenyl]prop-2-en-1-one
COc1ccc(Br)cc1[S](=O)(=O)Nc2cc(Cl)ccc2O	Q0Y	5-bromo-n-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide
Nc1ncnc(c1Cl)c2cnn(Cc3cccc(F)c3)c2	Q0Z	5-chloranyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-amine
Cc1cc(N)nc(COc2cccc(OCCCN)c2)c1	Q10	6-{[3-(3-aminopropoxy)phenoxy]methyl}-4-methylpyridin-2-amine
COc1ccccc1c2ccc3c(N)nc(N)nc3c2	Q11	7-(2-methoxyphenyl)quinazoline-2,4-diamine
COc1ccc(cc1OC)c2cc3nc(N)nc(N)c3cc2C	Q12	7-(3,4-dimethoxyphenyl)-6-methylquinazoline-2,4-diamine
C[C@H](OCc1cc(C)cc(N)n1)[C@@H](N)COCc2cc(C)cc(N)n2	Q13	6,6'-{[(2s,3s)-2-aminobutane-1,3-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
Cc1cc(N)nc(COCC[C@@H](CN)OCc2cc(C)cc(N)n2)c1	Q14	6-[({(2s)-1-amino-4-[(6-amino-4-methylpyridin-2-yl)methoxy]butan-2-yl}oxy)methyl]-4-methylpyridin-2-amine
Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1	Q15	4-methyl-6-{[3-(piperidin-4-ylmethoxy)phenoxy]methyl}pyridin-2-amine
Cc1cc(N)nc(COC[C@H]2C[C@@H](CN2)OCc3cc(C)cc(N)n3)c1	Q16	6-((((3s, 5r)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-3-yl)oxy)methyl)-4-methylpyridin-2-amine
NCCCNc1nc(nc2ccccc12)c3ccccc3O	Q17	2-{4-[(3-aminopropyl)amino]quinazolin-2-yl}phenol
Oc1ccc2C(=O)C(/Oc2c1CN3CCCCCC3)=C/c4c[nH]c5ccccc45	Q18	(2z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1h-indol-3-ylmethylidene)-1-benzofuran-3(2h)-one
CC(=O)c1cccc(c1)c2cc3nc(N)nc(N)c3cc2C	Q19	1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone
CC(C)(C)c1onc(NC(=O)Nc2ccc(cc2)c3cccc4c(N)nccc34)c1	Q1A	1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
FC(F)(F)Oc1ccc2NC(=O)Cc2c1	Q1B	5-(trifluoromethyloxy)-1,3-dihydroindol-2-one
CC1CCN(CC1)CC(=O)Nc2cnccc2C	Q1C	2-(4-methylpiperidin-1-yl)-n-(4-methylpyridin-3-yl)acetamide
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc(cc5)B(O)O	Q1D	{4-[{(2r,3s)-3-[({[(3s,3ar,5r,7as,8s)-hexahydro-4h-3,5-methanofuro[2,3-b]pyran-8-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid
CNC(=O)CC[S](=O)(=O)N1CCN(CC1)c2ccc3nncn3n2	Q1E	~{n}-methyl-3-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]sulfonyl-propanamide
C[C@H](N(C)C(=O)NCC(F)(F)F)c1cc[n+](cc1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	Q1F	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-[4-[(1~{s})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Oc1ccc(cc1N[S](=O)(=O)c2cc(Br)ccc2O)C3(CCC3)C#N	Q1G	5-bromo-n-[5-(1-cyanocyclobutyl)-2-hydroxyphenyl]-2-hydroxybenzene-1-sulfonamide
Nc1nc2cc(ccc2n1Cc3occc3)C(F)(F)F	Q1H	1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-amine
CC(C)N(C)c1nc(C2CCCC2)c(C)c(c3ccccc3)c1c4[nH]nnn4	Q1I	(3p)-6-cyclopentyl-n,5-dimethyl-4-phenyl-n-(propan-2-yl)-3-(1h-tetrazol-5-yl)pyridin-2-amine
COc1ccc(Br)cc1[S](=O)(=O)Nc2cc(ccc2O)c3ccccc3	Q1J	5-bromo-n-(4-hydroxy[1,1'-biphenyl]-3-yl)-2-methoxybenzene-1-sulfonamide
C[S](=O)(=O)N1CCN(CC1)c2ccc3nncn3n2	Q1K	6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
Cc1sc2cc(ccc2n1)n3ncnc3[C@@H]4O[C@H](CO)[C@H](O)[C@@H]([C@H]4O)n5cc(nn5)c6cc(F)c(F)c(F)c6	Q1L	 (2r,3r,4r,5r,6s)-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
COc1ccc(Br)cc1[S](=O)(=O)Nc2cc(Cl)cc(C(O)=O)c2O	Q1M	3-{[(5-bromo-2-methoxyphenyl)sulfonyl]amino}-5-chloro-2-hydroxybenzoic acid
Cc1cc(CC(=O)N[C@@H](C[S](=O)(=O)N2CCN(CC2)c3ccccn3)C(=O)NCC=N)on1	Q1N	(2~{r})-~{n}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide
C[C@H](N(C)C(=O)NCC(F)(F)F)c1cc[n+](cc1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)N=C(N)Nc45)[C@@H](O)[C@H]2O	Q1O	[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-3~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-[4-[(1~{s})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
OC(=O)c1c(O)c(N[S](=O)(=O)c2cc(Br)ccc2O)cc(C3CC3)c1F	Q1P	3-{[(5-bromo-2-hydroxyphenyl)sulfonyl]amino}-5-cyclopropyl-6-fluoro-2-hydroxybenzoic acid
N[C@@H]1CCc2nc(ncc2C1)c3ccccc3	Q1Q	(6~{r})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine
Clc1cc(cc(c1)C(=O)Nc2ccccc2)C(=O)NCc3ccccc3	Q1R	5-chloranyl-~{n}3-phenyl-~{n}1-(phenylmethyl)benzene-1,3-dicarboxamide
CN1CCN(CC1)c2ccc(cc2Nc3nccc4ccccc34)[N+]([O-])=O	Q1S	n-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]isoquinolin-1-amine
CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N	Q1T	3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)-5-(methyl(2-(methylamino)ethyl)amino)benzonitrile
COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1	Q1U	2-(3-chlorophenyl)-n-(6-methoxyisoquinolin-4-yl)acetamide
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3OC[C@H](O[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)O[C@H]5CO[C@H]([C@@H]5O)n6cnc7C(=O)NC(=Nc67)N)[C@H]3O	Q1V	2-amino-3-[(r)-{[(3s,4r,5r)-5-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1-[(s)-{[(3s,4r,5r)-5-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1h-imidazol-3-ium
CC(C)(CC(=O)C(O)=O)C(O)=O	Q1W	2,2-dimethyl-4-oxidanylidene-pentanedioic acid
C[C@H](N(C)C(=O)NCC(F)(F)F)c1cc[n+](cc1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	Q1X	[[(2~{r},3~{r},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-[4-[(1~{s})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Fc1ccc(cc1C(=O)NCc2[nH]nc3ccccc23)[C@@H]4CCNC[C@H]4COc5ccc6OCOc6c5	Q1Y	5-[(3s,4r)-3-{[(2h-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-n-[(2h-indazol-3-yl)methyl]benzamide
C[C@H](CC(O)=O)C(=O)C(O)=O	Q1Z	(3~{r})-3-methyl-2-oxidanylidene-pentanedioic acid
CCOc1ccc(C=O)cc1c2cc3nc(N)nc(N)c3cc2C	Q20	3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde
C[C@H](Oc1cccc2ccccc12)C(=O)Nc3ccc4oc(nc4c3)c5ccncc5	Q21	(2s)-2-(naphthalen-1-yloxy)-n-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]propanamide
Nc1nc(N)c2nc(CN3[C@H]4C=CCC=C4C=Cc5cc(O)ccc35)cnc2n1	Q22	(4as)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2h-dibenzo[b,f]azepin-8-ol
O=[S]1(=O)C[C@H](O[S](=O)(=O)c2ccccc2)C=C1	Q23	(3r)-1,1-dioxido-2,3-dihydrothiophen-3-yl benzenesulfonate
Nc1nc(N)c2ccccc2n1	Q24	quinazoline-2,4-diamine
CCCCCCc1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1	Q25	6-chloranyl-3-[(2-hexyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one
CCOc1ccc(cc1c2ccc3c(N)nc(N)nc3c2)c4cccc(N[S](C)(=O)=O)c4	Q26	n-[3'-(2,4-diaminoquinazolin-7-yl)-4'-ethoxybiphenyl-3-yl]methanesulfonamide
CCOc1ccc2ccccc2c1c3cc4nc(N)nc(N)c4cc3C	Q27	7-(2-ethoxynaphthalen-1-yl)-6-methylquinazoline-2,4-diamine
Cc1cccc2C(=O)NC(=Nc12)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5cccnc45	Q28	4-[3-(8-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanamido]-n-(quinolin-8-yl)benzamide
OC(=O)[C@@H]1CCCC[C@@H]1COc2ccc(Cl)c(Cl)c2	Q29	(1r,2s)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid
Nc1ncnc2n(C[C@H]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc6cc5I)nc12	Q2A	3-{[(3s)-3-({6-amino-8-[(6-iodo-2h-1,3-benzodioxol-5-yl)sulfanyl]-9h-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
[O-][N+](=O)C[C@@H](c1occc1)c2c([nH]c3ccccc23)c4ccccc4	Q2B	3-[(1s)-1-(furan-2-yl)-2-nitro-ethyl]-2-phenyl-1h-indole
COCCO[C@H]1CC[C@H](CC1)NC2=CC(=O)N(C)c3ccc(cc23)c4sc[n+](c4)[C@@H]5O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)[C@@H](O)[C@H]5O	Q2C	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-[5-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]-1,3-thiazol-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Nc1ncnc2n(C[C@@H]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc6cc5I)nc12	Q2D	3-{[(3r)-3-({6-amino-8-[(6-iodo-2h-1,3-benzodioxol-5-yl)sulfanyl]-9h-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
CSc1[nH]c2ccccc2c1C[C@H](N)C(O)=O	Q2E	(2~{s})-2-azanyl-3-(2-methylsulfanyl-1~{h}-indol-3-yl)propanal
CCn1cnc2N(C[C@@H]3CC[C@H](CC3)CN[S](=O)(=O)c4ccc(OC5CCOCC5)c(F)c4)C(=O)NC(=O)c12	Q2F	~{n}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]cyclohexyl]methyl]-3-fluoranyl-4-(oxan-4-yloxy)benzenesulfonamide
Cc1ccncc1NC(=O)Nc2cccc(Cl)c2	Q2G	n-(3-chlorophenyl)-n'-(4-methylpyridin-3-yl)urea
CN(c1ncccc1C=Nc2nc(Nc3ccccc3)ncc2C(F)(F)F)[S](C)(=O)=O	Q2H	~{n}-methyl-~{n}-[3-[(~{e})-[2-phenylazanyl-5-(trifluoromethyl)pyrimidin-4-yl]iminomethyl]pyridin-2-yl]methanesulfonamide
Cn1nccc1CN	Q2I	1-(1-methyl-1h-pyrazol-5-yl)methanamine
Nc1ncnc2n(CCCNCc3cccc(c3)[S](O)=O)c(Sc4cc5OCOc5cc4I)nc12	Q2J	3-{[(3-{6-amino-8-[(6-iodo-2h-1,3-benzodioxol-5-yl)sulfanyl]-9h-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid
CSCCC(=N)C1=NC(=O)C(=O)N1CC(O)=O	Q2K	2-[2-(3-methylsulfanylpropanimidoyl)-4,5-bis(oxidanylidene)imidazol-1-yl]ethanoic acid
COc1ccccc1[C@H](C[N+]([O-])=O)c2c([nH]c3ccccc23)c4ccccc4	Q2L	3-[(1r)-1-(2-methoxyphenyl)-2-nitro-ethyl]-2-phenyl-1h-indole
N[C@@H](CCN(CC1CN(C1)Cc2sccc2)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O	Q2M	5'-{[(3s)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine
Fc1ccc(CC(=O)Nc2scc(n2)c3ccccn3)cc1	Q2N	2-(4-fluorophenyl)-~{n}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide
Cn1nccc1N	Q2O	1-methyl-1h-pyrazol-5-amine
N[C@@H](CCN(CC1CN(C1)Cc2cccc(Cl)c2)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O	Q2P	5'-{[(3s)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine
FC(F)(F)c1nn2C(=O)CC(=Nc2c1c3ccccc3)c4ccccc4	Q2Q	3,5-diphenyl-2-(trifluoromethyl)-6~{h}-pyrazolo[1,5-a]pyrimidin-7-one
COC(=O)c1ccccc1c2cccc(c2)C(O)=O	Q2R	3-(2-methoxycarbonylphenyl)benzoic acid
OC(=O)c1cccc(c1)c2ccc3[nH]ccc3c2	Q2S	3-(1~{h}-indol-5-yl)benzoic acid
CCCCOc1cncc(c1)c2nnc3n2c4cc(CN5CCOCC5)ccc4nc3C	Q2T	1-(5-butoxypyridin-3-yl)-4-methyl-8-(morpholin-4-ylmethyl)[1,2,4]triazolo[4,3-a]quinoxaline
COc1ccccc1OCCNC(=O)C2=CC(=O)Nc3ccccc23	Q2U	n-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
N[C@@H](CCN(CC1CN(CCC(c2ccccc2)c3ccccc3)C1)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(O)=O	Q2V	5'-([(3s)-3-amino-3-carboxypropyl]{[1-(3,3-diphenylpropyl)azetidin-3-yl]methyl}amino)-5'-deoxyadenosine
Clc1ccc(cc1C(=O)Nc2ccccc2)C(=O)NCc3ccccc3	Q2X	4-chloranyl-~{n}3-phenyl-~{n}1-(phenylmethyl)benzene-1,3-dicarboxamide
CC(=O)[C@H](CC(O)=O)NC(=O)Cc1sc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cc1	Q2Y	4-oxo-3-[2-(5-{[4-(quinoxalin-2-ylamino)-benzoylamino]-methyl}-thiophen-2-yl)-acetylamino]-pentanoic acid
N[S](=O)(=O)CC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16	Q2Z	carborane ethyl-sulfonamide
C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5	Q30	3-[(3s,5s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-3,5,14-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2h-furan-5-one
CC(C)C[C@H](CNC(=O)Cc1c[nH]cn1)Cc2ccc3OCOc3c2C(O)=O	Q31	5-[(2s)-2-[[2-(1h-imidazol-4-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid
Clc1cc(cc(C(=O)Nc2ccccc2)c1Cl)C(=O)NCc3ccccc3	Q33	4,5-bis(chloranyl)-~{n}3-phenyl-~{n}1-(phenylmethyl)benzene-1,3-dicarboxamide
N[C@@H](CCN(CC1CN(C1)Cc2ccc(Cl)cc2)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O	Q34	5'-{[(3s)-3-amino-3-carboxypropyl]({1-[(4-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine
CC[C@@H](OC(=O)N(Cc1ccccc1)C(=O)Nc2cc(OC)cc(OC)c2)c3onc(c3)c4ccc(OC(C)(C)C(O)=O)cc4	Q35	2-[4-[5-[(1~{r})-1-[(3,5-dimethoxyphenyl)carbamoyl-(phenylmethyl)carbamoyl]oxypropyl]-1,2-oxazol-3-yl]phenoxy]-2-methyl-propanoic acid
C[C@@H](C(=O)Nc1cnccc1C)c2cccc(c2)C#N	Q36	(2r)-2-(3-cyanophenyl)-n-(4-methylpyridin-3-yl)propanamide
N[S](=O)(=O)CCCCC[C+]123[B-]45[B+]67[B-]89[C@]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15	Q38	carborane nido-pentyl-sulfonamide
Cc1sc(CCC(=O)N2CCC(CC2)C(N)=O)c(n1)c3sccc3	Q39	1-[3-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)propanoyl]piperidine-4-carboxamide
Cc1ccc(c(C)n1)c2cnc(NCc3c(F)ccc4OCCc34)n5cnc(c25)[S](C)(=O)=O	Q3A	8-(2,6-dimethylpyridin-3-yl)-n-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine
COc1ccc(NC(=O)Nc2cccc(c2)c3ncn(C[C@@H]4CCCO4)c3c5sc6ncnc(N)c6n5)cc1	Q3B	1-[3-[5-(7-aminothiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2s)-tetrahydrofuran-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea
OC(=O)c1cnc2ccccc2c1	Q3C	quinoline-3-carboxylic acid
C[S](=O)(=O)c1ncn2c(NCc3c(F)ccc4OCCc34)ncc(c5ccc(nc5)C6CC6)c12	Q3D	8-(6-cyclopropylpyridin-3-yl)-n-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine
N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16	Q3E	carborane propyl-sulfonamide
Cn1cc(N)cn1	Q3F	1-methyl-1h-pyrazol-4-amine
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC	Q3G	o-[(r)-[(2s)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl]-d-serine
N[S](=O)(=O)CCCCCC[C+]123[B-]45[B-]67[B+]89[C@@]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15	Q3H	carborane nido-hexyl-sulfonamide
CCN(CC)c1ccc2C=C3C(=O)N(C)C(=[N+]3[B-](F)(F)c2c1)C	Q3J	12-(diethylamino)-2,2-bis(fluoranyl)-4,5-dimethyl-5-aza-3-azonia-2-boranuidatricyclo[7.4.0.0^{3,7}]trideca-1(13),3,7,9,11-pentaen-6-one
N[S](=O)(=O)CCCCCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16	Q3K	carborane closo-hexyl-sulfonamide
C[C@@H](O)[C@@H](N)[C@H]1O[C@@H](Sc2[nH]c(C[C@@H](C(O)=O)[N+](C)(C)C)cn2)[C@H](O)[C@@H](O)[C@H]1O	Q3L	(2~{s})-3-[2-[(2~{s},3~{r},4~{s},5~{r},6~{r})-6-[(1~{r},2~{r})-1-azanyl-2-oxidanyl-propyl]-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-1~{h}-imidazol-5-yl]-2-(trimethyl-$l^{4}-azanyl)propanoic acid
CS[C@H]1C[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	Q3M	methyl 2-(acetylamino)-2-deoxy-1-thio-alpha-d-galactopyranose
N[S](=O)(=O)CCCCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16	Q3N	carborane closo-pentyl-sulfonamide
OC(=O)C1=C(O)C(=O)C=CN1	Q3O	3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
NCC(=O)NCCCC[C@H](N)C(O)=O	Q3P	n~6~-glycyl-l-lysine
N[S](=O)(=O)CCCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16	Q3Q	carborane closo-butyl-sulfonamide
CN1CCN(CC1)c2ccc(cc2NC(=O)c3cnc(O)cc3C(F)(F)F)c4ccc(cc4)C(=O)NCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C	Q3R	~{n}-[5-[4-[[4-[[(2~{s})-3,3-dimethyl-1-[(2~{s},4~{r})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butyl]carbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanyl-4-(trifluoromethyl)pyridine-3-carboxamide
C[C@H](N)[C@@H](N)C(O)=O	Q3S	(2r,3s)-2,3-diaminobutanoic acid
N[S](=O)(=O)C[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16	Q3T	carborane methyl-sulfonamide
Nc1cncc(NC(=O)Nc2cccc(Cl)c2)c1	Q3U	n-(5-aminopyridin-3-yl)-n'-(3-chlorophenyl)urea
CC(/CO)=C\CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	Q3V	n-[(2e)-4-hydroxy-3-methylbut-2-en-1-yl]adenosine
N[S](=O)(=O)CCCC[C+]123[B-]45[B-]67[B+]89[C@@]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15	Q3W	carborane nido-butyl-sulfonamide
CN1CCN(CC1)c2ccc(cc2NC(=O)c3cnc(O)cc3C(F)(F)F)c4ccc(cc4)C(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C	Q3X	~{n}-[5-[4-[2-[2-[2-[2-[3-[[3,3-dimethyl-1-[(2~{s},4~{r})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanylidene-4-(trifluoromethyl)-3~{h}-pyridine-3-carboxamide
O[C@@H]1CN(CC[C@H]1C(O)=O)c2nn(C(=O)c3c(Cl)cccc3C4CC4)c5cccc(F)c25	Q3Y	(3s,4r)-1-[1-(2-chloro-6-cyclopropylbenzene-1-carbonyl)-4-fluoro-1h-indazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
N.N.[Pt].O=C1NC(=O)c2ccc3C(=O)N(Cc4ccncc4)C(=O)c5ccc1c2c35	Q3Z	pt(nh3)2(2-(pyridin-4-ylmethyl)benzo-[lmn][3,8]phenanthroline-1,3,6,8(2h,7h)-tetraone)
NC(=O)C1CCN(CC1)CCc2ccccc2	Q40	1-(2-phenylethyl)piperidine-4-carboxamide
COc1cc(CN2CCc3c(cc(C[n+]4ccn(C)c4N)cc3c5ccc(F)cc5C)C2=O)cc(OC)c1	Q41	2-amino-3-{[(5p)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1h-imidazol-3-ium
OC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1	Q42	(2s,3ar,7as)-2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylic acid
CN1CCN(CC1)c2ccc(cc2NC(=O)c3cnc(O)cc3C(F)(F)F)c4ccc(cc4)C(=O)NCc5ccc(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C)cc5	Q43	~{n}-[5-[4-[[4-[2-[[(2~{s})-3,3-dimethyl-1-[(2~{s},4~{r})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]phenyl]methylcarbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanyl-4-(trifluoromethyl)pyridine-3-carboxamide
CC(=O)NC1=NC(=O)c2nc[nH]c2N1	Q44	n-(6-oxo-6,9-dihydro-3h-purin-2-yl)acetamide
C[S](=O)(=O)NCC[C@@H]1CCCCN1CC(=O)Nc2cccnc2	Q45	2-[(2s)-2-{2-[(methanesulfonyl)amino]ethyl}piperidin-1-yl]-n-(pyridin-3-yl)acetamide
S[Fe]12[S+]3[Fe]4[S+]5[Fe]3[S+]1[Fe]5[S+]24	Q46	fe4 h s5
Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(Br)c3)NC2=O)cc1	Q47	3-bromo dicyclotyrosine
CN1CC[C@H](Oc2cccc(F)c2)C1=O	Q49	(3s)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
COc1cc2nc(nc(NC3CCN(CC3)Cc4ccccc4)c2cc1OC)N5CCCN(C)CC5	Q4A	n-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
N[S](=O)(=O)CCCCC[C+]123[B-]45[B-]67[B+]89[C@@]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15	Q4B	carborane nido-pentyl-sulfonamide
Cc1cc(cnc1NC(=O)c2cc(c(F)cc2Cl)C(=O)NCc3ccc(F)c(F)c3)N4CCOCC4	Q4C	~{n}1-[[3,4-bis(fluoranyl)phenyl]methyl]-4-chloranyl-6-fluoranyl-~{n}3-(3-methyl-5-morpholin-4-yl-pyridin-2-yl)benzene-1,3-dicarboxamide
CN(C)[S](=O)(=O)NC(=O)[C@@]1(O)CC(=O)N(C)CC/C=C/[C@H](OCCN2CC(F)(F)C2)[C@@H]3CC[C@H]3CN4C[C@@]5(CCCc6cc(Cl)ccc56)COc7ccc1cc47	Q4D	(4s,7ar,9ar,10s,11e,18r)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-n-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'h,3h,5h-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide
CC(C)(C)c1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1	Q4E	3-[(2-~{tert}-butyl-1,3-thiazol-4-yl)methyl]-6-chloranyl-quinazolin-4-one
CC(=O)N1C[C@@H]2C[C@H]1CN2Cc3cccc(Cl)c3	Q4F	1-{(1s,4s)-5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl}ethan-1-one
OC(=O)c1cccc(c1)c2cccc(F)c2	Q4G	3-(3-fluorophenyl)benzoic acid
Nc1ncncc1C#N	Q4H	4-azanylpyrimidine-5-carbonitrile
CC(C)COc1cc(nc2c(NC(=O)NCCCCOc3cccc(CNC(=O)c4ccc(cc4)[S](N)(=O)=O)c3)cccc12)C(=O)Nc5cccc6c(O)cc(nc56)C(=O)Nc7cccc8c(OCCCN)cc(nc78)C(=O)Nc9cccc%10c(OCC(O)=O)cc(nc9%10)C(O)=O	Q4I	8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid
CO[C@]1(CC[C@@H](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2)C(=O)N[C@@H](C)c4ccc(nc4)n5cc(F)cn5	Q4J	pralsetinib
CCOC(=O)[C@@H](F)[C@H](O)c1ccc(Br)cn1	Q4K	ethyl (2~{s},3~{r})-3-(5-bromanylpyridin-2-yl)-2-fluoranyl-3-oxidanyl-propanoate
COC(=O)N1CCN(CC1)c2ccc(F)cc2	Q4L	methyl 4-(4-fluorophenyl)piperazine-1-carboxylate
COc1ccc2[nH]c(cc2c1)C(=O)N3C[C@@H](CCl)c4c3ccc5[nH]ccc45	Q4M	[(1s)-1-(chloromethyl)-1,6-dihydropyrrolo[3,2-e]indol-3(2h)-yl](5-methoxy-1h-indol-2-yl)methanone
COc1ccccc1CNC(=O)c2cc(C(=O)Nc3ccc(OC(F)F)c(F)c3)c(Cl)cc2F	Q4O	~{n}3-[4-[bis(fluoranyl)methoxy]-3-fluoranyl-phenyl]-4-chloranyl-6-fluoranyl-~{n}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
Fc1ccc2[nH]c(cc2c1)C(=O)N3C[C@@H](CCl)c4c3ccc5occc45	Q4P	[(8s)-8-(chloromethyl)-7,8-dihydro-6h-furo[3,2-e]indol-6-yl](5-fluoro-1h-indol-2-yl)methanone
CCN(CC)CCN[S](=O)(=O)Cc1ccc(C)cc1	Q4Q	n-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulfonamide
CN(CC(=O)Nc1cnccc1C)[S](=O)(=O)c2cccc3cccnc23	Q4R	n~2~-methyl-n-(4-methylpyridin-3-yl)-n~2~-(quinoline-8-sulfonyl)glycinamide
CO[C@H]1\C=C\CCN(C)C(=O)C[C@](O)(C(=O)N[S](=O)(=O)N(C)C)c2ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C[C@@H]6CC[C@@H]16)c3c2	Q4S	(4s,7ar,9ar,10s,11e,18r)-6'-chloro-n-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'h,3h,5h-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide
OC(=O)Cc1cc(F)ccc1NC(=O)c2cccc(c2F)c3cc(O[C@@H]4CCCNC4)c(Cl)cc3F	Q4T	2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{r})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid
CCN(CC)C(=O)c1onc(C)c1	Q4U	n,n-diethyl-3-methyl-1,2-oxazole-5-carboxamide
CN1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN3C[C@@]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)[C@](O)(CC1=O)C(O)=O	Q4V	(4s,7ar,9ar,10s,11e,18r)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'h,3h,5h-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid
CC(C)[C@H]1NC(=CS1)CN2C=Nc3ccc(Cl)cc3C2=O	Q4W	6-chloranyl-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one
OC(=O)C1=C(COCC1)C(=O)Nc2sc3CC(F)(F)CCc3c2c4onc(n4)C5CC5	Q4X	5-{[(3m)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2h-pyran-4-carboxylic acid
CN1C/C=C/CCCC[N@@]2C[C@@]3(CCCc4cc(Cl)ccc34)COc5ccc(cc25)[C@](O)(CC1=O)C(O)=O	Q4Y	(4s,11e,17r)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'h,3h,5h,7h-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid
CC1=[NH+][C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[S]([O-])(=O)=O)O[C@@H]2O1	Q4Z	[(3~{a}~{r},5~{r},6~{s},7~{r},7~{a}~{r})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{h}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O	Q50	{(1s)-1-benzyl-4-[3-carbamoyl-1-(1-carbamoyl-2-phenyl-ethylcarbamoyl)-(s)-propylcarbamoyl]-2-oxo-5-phenyl-pentyl}-carbamic acid tert-butyl ester
C[C@H]1C/C=C/[C@H](O)[C@@H]2CC[C@H]2C[N@@]3C[C@@]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N[S](=O)(=O)[C@@H]1C	Q51	(4s,7ar,9ar,10s,11e,14s,15r)-6'-chloro-10-hydroxy-14,15-dimethyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'h,3h,5h-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7h,17h)-trione
COc1ccc2nccc(CCN3CCC(CC3)NCc4ccc(Cl)cc4)c2n1	Q52	~{n}-[(4-chlorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine
CC1=C(N[C@H](SC1)[C@H](NC(=O)[C@H](N)c2ccccc2)C(O)=O)C(O)=O	Q53	 (r)-2-((r)-((r)-2-amino-2-phenylacetamido)(carboxy)methyl)-5-methyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
OC(=O)c1ccc2OC[C@]3(CCCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1	Q54	(3s)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2h,2'h-spiro[1,5-benzoxazepine-3,1'-naphthalene]-7-carboxylic acid
COc1ncccc1Nc2nccc(n2)c3cc(C#N)c4NC[C@@](C)(CO)c4c3	Q55	4s/3694
CC(C)C[C@H](NC(=O)OCc1ccc2ccccc2c1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	Q56	n~2~-{[(naphthalen-2-yl)methoxy]carbonyl}-n-{(2s)-1-oxo-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-leucinamide
O[C@@H](C(O)=O)c1ccc2OC[C@]3(CCCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1	Q57	(2r)-[(3s)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2h,2'h-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid
COc1cc(ccc1Nc2nccc(n2)c3cnc4NC[C@](C)(CO)c4c3)C(=O)NC5CCOCC5	Q58	desf-3r/4076
CN(Cc1ccc(F)cc1)C(=O)N2CCC(CC2)C(=O)Nc3scc(C)n3	Q5A	n~1~-[(4-fluorophenyl)methyl]-n~1~-methyl-n~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](O)(CC(O)=O)C(O)=O	Q5B	(3s)-citryl-coenzyme a
Cc1ccncc1NC(=O)CNC(=O)Cc2cccnc2	Q5C	n-(4-methylpyridin-3-yl)-n~2~-[(pyridin-3-yl)acetyl]glycinamide
O=C(N(Cc1sccc1)C2CC2)c3ccc(cc3)C#N	Q5D	4-cyano-n-cyclopropyl-n-[(thiophen-2-yl)methyl]benzamide
OC(=O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)Cl)Cl	Q5E	1,7,8,9,10,10-hexachloro-4-carboxypentyl-4-aza-tricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione
Cc1cc(Cl)ccc1OCCNC(=O)c2sccc2	Q5F	n-[2-(4-chloro-2-methylphenoxy)ethyl]thiophene-2-carboxamide
NC(=O)[C@H]1CN(C(=O)CSCCC(O)=O)c2ccccc2O1	Q5G	3-({2-[(2r)-2-carbamoyl-2,3-dihydro-4h-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid
CC(=O)Nc1cccc(C(O)=O)c1C	Q5H	3-acetamido-2-methylbenzoic acid
Cc1ccc(N[S](=O)(=O)c2ccc(CN)cc2)c3[nH]cc(C#N)c13	Q5J	4-(aminomethyl)-n-(3-cyano-4-methyl-1h-indol-7-yl)benzene-1-sulfonamide
O[C@H](C(=O)Nc1ccccc1N[S](=O)(=O)c2ccc(F)cc2)c3cccnc3	Q5K	(2s)-n-{2-[(4-fluorobenzene-1-sulfonyl)amino]phenyl}-2-hydroxy-2-(pyridin-3-yl)acetamide
CC(C)NC(=O)c1cc[nH]n1	Q5L	n-(propan-2-yl)-1h-pyrazole-3-carboxamide
OC(=O)CCC(=O)c1cccc2ccccc12	Q5M	4-(naphthalen-1-yl)-4-oxobutanoic acid
CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)OCn4cc(CNC(=O)[C@H](CCCCNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(O)c6O)nn4)c(F)c2	Q5N	bcv-l6
Cc1cc(OC(F)F)ccc1NC(=O)c2cc(c(F)cc2Cl)C(=O)NCc3ccc(F)cc3	Q5O	~{n}3-[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]-4-chloranyl-6-fluoranyl-~{n}1-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
Cc1ccc2[nH]c3c(O)cc(Br)c(Br)c3c2c1	Q5Q	3,6-dibromo-1-(hydroxymethyl)carbazole
O=C1Nc2ccccc2C(=C1)C(=O)N3CCN(CC3)c4ccccc4	Q5R	4-(4-phenylpiperazine-1-carbonyl)quinolin-2(1h)-one
CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	Q5S	2-(acetylamino)-2-deoxy-1-o-[(s)-hydroxy{[(s)-hydroxy{[(2z,6z,10z,14z,18z,22z,26z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]oxy}phosphoryl]oxy}phosphoryl]-alpha-d-glucopyranose
CC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]1[SH]=C[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)CC[S](C)(=O)=O)C(C)(C)C	Q5T	(4~{s})-4-[[(2~{s})-2-[[(2~{s})-2-[[(2~{s})-2-[3-[2-[2-[2-[2-[5-[(3~{a}~{s},4~{r},6~{a}~{r})-2-oxidanylidene-3,3~{a},4,6~{a}-tetrahydro-1~{h}-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3,3-dimethyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-methylsulfonyl-hexanamide
CNC[C@H]1COc2ccccc2O1	Q5U	1-[(2s)-2,3-dihydro-1,4-benzodioxin-2-yl]-n-methylmethanamine
COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ncc(N(CC(F)(F)F)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24	Q5V	n-[(4-methoxyphenyl)sulfonyl]-n-(4-{[(4-methoxyphenyl)sulfonyl](2,2,2-trifluoroethyl)amino}isoquinolin-1-yl)glycine
COC(=O)\C(C)=C/c1ccc2cc(ccc2c1)C#C	Q5W	methyl (~{z})-3-(6-ethynylnaphthalen-2-yl)-2-methyl-prop-2-enoate
COc1ccccc1CNC(=O)c2cc(C(=O)Nc3ccc(cc3F)C4COC4)c(Cl)cc2F	Q5X	4-chloranyl-6-fluoranyl-~{n}3-[2-fluoranyl-4-(oxetan-3-yl)phenyl]-~{n}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
COc1ccc(cc1)[S](=O)(=O)Nc2ccc(N(CC(O)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24	Q5Y	n-[(4-methoxyphenyl)sulfonyl]-n-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine
COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)C4CCNCC4	Q5Z	4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine
Cn1cc(CNC(=O)N(CCc2ccccc2)Cc3cccnc3)nn1	Q60	n'-[(1-methyl-1h-1,2,3-triazol-4-yl)methyl]-n-(2-phenylethyl)-n-[(pyridin-3-yl)methyl]urea
O.NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[V](=O)O[C@@H]34	Q61	guanosine-5'-monophosphate-2',3'-vanadate
Oc1cccc(C(=O)NCCCC[C@H](NC(=O)c2cccc(O)c2O)C(=O)NCC#C)c1O	Q62	~{n}-[(5~{s})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-6-(prop-2-ynylamino)hexyl]-2,3-bis(oxidanyl)benzamide
CCOC(=O)[C@@H](F)[C@H](O)c1cc(C)on1	Q63	ethyl (2r,3s)-2-fluoro-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)propanoate
CC(=O)\C(=C\c1ccccc1)C(=O)Nc2ccc(cc2)[S](N)(=O)=O	Q64	(2z)-2-benzylidene-3-oxo-n-(4-sulfamoylphenyl)butanamide
C[C@@H]1CC(=C2[C@@H](CCCCc3cn(C[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@@H]5O[C@H]45)nn3)c6n(c(C)cc6C)[B](F)(F)N12)C	Q65	(1~{s},2~{r},3~{s},4~{r},5~{r},6~{r})-5-[[4-[4-[(12~{r})-2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9-trien-8-yl]butyl]-1,2,3-triazol-1-yl]methyl]-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
C[C@H](Nc1cccc(Cl)c1Cl)C(=O)Nc2ccc3oc(nc3c2)c4ccncc4	Q67	n~2~-(2,3-dichlorophenyl)-n-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-l-alaninamide
CCCCCCN[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1Cn2cc(CNC(C)=O)nn2	Q68	~{n}-[[1-[[(1~{s},2~{r},3~{r},4~{s},6~{s})-6-(hexylamino)-2,3,4-tris(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]ethanamide
CC(=O)N[C@@H](CO)c1cccc(Cl)c1	Q69	n-[(1r)-1-(3-chlorophenyl)-2-hydroxyethyl]acetamide
COc1ccc(cc1)/C=C(/C(C)=O)C(=O)Nc2ccc(cc2)[S](N)(=O)=O	Q6A	(2z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-n-(4-sulfamoylphenyl)butanamide
C[C@@H](O)C[C@@H](O)[C@H](C)\C=C(C)/C[C@H](C)[C@H]1C\C=C(C)/C[C@H](C)[C@H](CCCC(=O)O1)OC(=O)/C=C/C(C)=C/C(C)=C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O	Q6B	[(6~{s},7~{s},9~{z},12~{r})-12-[(~{z},2~{s},6~{r},7~{r},9~{r})-4,6-dimethyl-7,9-bis(oxidanyl)dec-4-en-2-yl]-7,9-dimethyl-2-oxidanylidene-1-oxacyclododec-9-en-6-yl] (2~{e},4~{e},6~{e},8~{e},10~{e},12~{s},13~{s},15~{s})-4,6,10-trimethyl-12,13,15-tris(oxidanyl)hexadeca-2,4,6,8,10-pentaenoate
CCOC(=O)[C@@H](F)[C@H](O)c1cc(Cl)ccn1	Q6C	ethyl (2r,3s)-3-(4-chloropyridin-2-yl)-2-fluoro-3-hydroxypropanoate
CC(=O)\C(=C\c1sccc1)C(=O)Nc2ccc(cc2)[S](N)(=O)=O	Q6D	(2z)-3-oxo-n-(4-sulfamoylphenyl)-2-[(thiophen-2-yl)methylidene]butanamide
CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc2cc(c(Cl)cn2)c3cnn4CC(C)(C)Cc34	Q6E	(1~{s},3~{r})-3-acetamido-~{n}-[5-chloranyl-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide
C[S](=O)(=O)Nc1ccc(cc1)C(=O)NCc2ccc(Cl)cc2Cl	Q6F	n-[(2,4-dichlorophenyl)methyl]-4-[(methylsulfonyl)amino]benzamide
COc1ccc(CN2[C@H]3C[C@@H]2CN(C3)c4ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn1	Q6G	selpercatinib
Fc1ccc([SeH])c(c1)C(=O)Nc2cccc(c2)C(=O)N3CCOCC3	Q6H	5-fluoranyl-~{n}-(3-morpholin-4-ylcarbonylphenyl)-2-selanyl-benzamide
Brc1cccc(c1)C(=O)N2CCCCSC2=Nc3ccccc3	Q6I	(3-bromophenyl)[(2z)-2-(phenylimino)-1,3-thiazepan-3-yl]methanone
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CC[C@@H]2O	Q6J	5alpha-dihydronandrolone
CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C	Q6K	~{n}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
CC(/CCC1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]2C(=C[C@H](O)CC2(C)C)C	Q6L	(1~{s})-3,5,5-trimethyl-4-[(3~{e},5~{e},7~{e},9~{e},11~{e},13~{e},15~{e},17~{e})-3,7,12,16-tetramethyl-18-[(1~{r},4~{r})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]cyclohex-3-en-1-ol
CC(O)(O)CCCCCNCCCN	Q6M	7-[(3-aminopropyl)amino]heptane-2,2-diol
COc1cccc(OC)c1c2cc(nn2c3ccc(cc3C(C)C)C(=O)N(C)CCCN(C)C)C(=O)NC4(C5CC6CC(C5)CC4C6)C(O)=O	Q6N	2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-carbamoyl]-2-propan-2-yl-phenyl]pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid
COc1cc(NC(C)=O)c(OC)cc1Cl	Q6O	n-(4-chloro-2,5-dimethoxyphenyl)acetamide
COCC(O)(O)CCCCCNCCCN	Q6P	7-[(3-aminopropyl)amino]-1-methoxyheptane-2,2-diol
COc1cccc(OC)c1c2cc(nn2c3ccnc4cc(Cl)ccc34)C(=O)NC5(C6CC7CC(C6)CC5C7)C(O)=O	Q6Q	2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid
N[C@@H](C(=O)N[C@@H]([C@@H]1NC(=C(Cl)CS1)C(O)=O)C(O)=O)c2ccccc2	Q6R	(r)-2-((r)-((r)-2-amino-2-phenylacetamido)(carboxy)methyl)-5-chloro-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
COc1cc(CNC(=O)c2cc(CN3C=CN(C)C3=N)cc(c2)c4ccc(F)cc4C)cc(OC)c1	Q6S	n-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2e)-2-imino-3-methyl-2,3-dihydro-1h-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide
OC(=O)c1cccc2OCOc12	Q6T	1,3-benzodioxole-4-carboxylic acid
CC(=O)N1CCN(CC1)CC#C	Q6U	1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one
O=C(CCc1ccc2C=Cc3ncc(cc3C(=O)c2c1)c4cnn(c4)C5CCNCC5)NCc6ccccn6	Q6W	3-{5-oxo-3-[1-(piperidin-4-yl)-1h-pyrazol-4-yl]-5h-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-n-(pyridin-2-ylmethyl)propanamide
CN(CC(O)=O)C(=O)c1ccc(F)cc1	Q6X	n-(4-fluorobenzoyl)-n-methylglycine
C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3c(C)c(NC(=O)c4cnc(C)nc4)cn5ccnc35	Q6Y	~{n}-[8-[[(3~{s})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide
C[C@H]1CCC[C@@H](O)[C@@H]1O	Q6Z	(1r,2r,3s)-3-methylcyclohexane-1,2-diol
CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c3ccccc13	Q70	osugacestat
Fc1ccc2NC(=O)N[S](=O)(=O)c2c1	Q71	7-fluoro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2h,4h)-trione
CC(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](=O)(=O)N[C@@H](Cc2cccc(c2)C(N)=N)C(=O)N3CCN(CC3)C(=O)C4CCN(CC4)C(N)=N	Q72	(s)-4-(4-(3-(3-carbamimidoylphenyl)-2-(2,4,6-triisopropylphenylsulfonamido)propanoyl)piperazine-1-carbonyl)piperidine-1-carboximidamide
C/C=C/[C@@H]1O[C@@H](C[C@@H](O)[C@@H]1C)[C@@H](N)\C=C\C=C(C)\C[C@@H](C)\C=C(C)/C=C/[C@H](O)C[C@H](N)CC(O)=O	Q73	(3~{s},5~{r},6~{e},8~{z},10~{r},12~{e},14~{e},16~{s})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{s},4~{r},5~{s},6~{s})-5-methyl-4-oxidanyl-6-[(~{e})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoic acid
OC(=O)Cn1cc(Cc2sc3c(F)cc(F)c(F)c3n2)c4cccnc14	Q74	2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1h-pyrrolo[2,3-b]pyridin-1-yl)acetic acid
N[C@@H](Cc1scnc1)C(O)=O	Q75	thiazole-histidine
C[C@H](N)C(=O)Nc1[nH]nc(c1)C(F)(F)F	Q76	n-[3-(trifluoromethyl)-1h-pyrazol-5-yl]-l-alaninamide
Cc1cc(C)c2NC(=O)N[S](=O)(=O)c2c1	Q77	5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2h,4h)-trione
N[C@@H](Cc1cscc1)C(O)=O	Q78	l-3-thienylalanine
Clc1cccc2c1NC(=O)N[S]2(=O)=O	Q7A	5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2h,4h)-trione
Cc1ccc(C[C@]2(C[C@H]2c3ccccc3)C(O)=O)cc1	Q7B	(1~{s},2~{s})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid
CC(=O)N(CCC(N)=O)[C@H]1CC[S](=O)(=O)C1	Q7C	n~3~-acetyl-n~3~-[(3s)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-beta-alaninamide
C[C@@H](O)CCn1cccn1	Q7E	(2r)-4-(1h-pyrazol-1-yl)butan-2-ol
CN(Cc1sccc1C)Cc2nc(N)nc(Nc3ccccc3)n2	Q7F	6-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-~{n}4-phenyl-1,3,5-triazine-2,4-diamine
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)OCC[C@@H](CO[C@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)CO[C@H]9O[C@H](CO)[C@@H](O[C@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O	Q7G	2-{[(4-o-alpha-d-glucopyranosyl-alpha-d-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25r)-spirost-5-en-3-yl]oxy}butyl 4-o-alpha-d-glucopyranosyl-alpha-d-glucopyranoside
CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)c34)ccc2O[C@H]5CCOC=C5	Q7H	11,15-dimethyl-6-(oxan-4-yloxy)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
CC(=O)C=NC1=C(NC[C@H](O)[C@H](O)CCO)NC(=O)NC1=O	Q7J	1,4-dideoxy-1-({2,6-dioxo-5-[(e)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-d-erythro-pentitol
CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)c34)ccc2OC5CCOCC5	Q7K	11,15-dimethyl-6-(oxan-4-yloxy)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one 
C1Oc2ccc(cc2O1)c3cc[nH]n3	Q7L	(3p)-3-(2h-1,3-benzodioxol-5-yl)-1h-pyrazole
NC(=O)c1c(N)n(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4nc5ccccc5nc14	Q7M	2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1h-pyrrolo[2,3-b]quinoxaline-3-carboxamide
COc1cccc(CNC(=O)c2ccccc2[SeH])c1	Q7N	~{n}-[(3-methoxyphenyl)methyl]-2-selanyl-benzamide
C[C@@H](O)[C@H]([C@H]1C[C@@H](SCCNC=N)C(=N1)C(O)=O)C(O)=O	Q7O	(2r,4r)-2-[(2s,3r)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-3,4-dihydro-2h-pyrrole-5-carboxylic acid
CC(=O)C=NC1=C(NCCCCO)NC(=O)NC1=O	Q7P	6-[(4-hydroxybutyl)amino]-5-[(e)-(2-oxopropylidene)amino]pyrimidine-2,4(1h,3h)-dione
COCCOc1ccc2Nc3ncnc4[nH]cc(CNCCCN(C)C(=O)COc1c2)c34	Q7Q	6-(2-methoxyethoxy)-11-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one 
CC(=O)N1CCN(CC1)C(c2ccccc2)c3ccccc3	Q7R	1-[4-(diphenylmethyl)piperazin-1-yl]ethan-1-one
CC(=O)C=NC1=C(NCCCO)NC(=O)NC1=O	Q7S	6-[(3-hydroxypropyl)amino]-5-[(e)-(2-oxopropylidene)amino]pyrimidine-2,4(1h,3h)-dione
[SeH]c1ccccc1C(=O)NCc2ccccc2	Q7T	~{n}-(phenylmethyl)-2-selanyl-benzamide
Cn1c(NC(=O)Nc2ccccc2Cl)nc3ccccc13	Q7U	1-(2-chlorophenyl)-3-(1-methylbenzimidazol-2-yl)urea
NCCCNCCCCC[B+](O)(O)O	Q7V	5-(3-azanylpropylamino)pentyl-$l^{3}-oxidanyl-bis(oxidanyl)boron
Clc1cccc(CNC(=O)c2ccccc2[SeH])c1	Q7W	~{n}-[(3-chlorophenyl)methyl]-2-selanyl-benzamide
C[C@H]1CN(C(C)=O)c2cccc(F)c2O1	Q7X	1-[(2r)-8-fluoro-2-methyl-2,3-dihydro-4h-1,4-benzoxazin-4-yl]ethan-1-one
NCCCNCCCCCC(=O)CS	Q7Y	7-[(3-aminopropyl)amino]-1-sulfanylheptan-2-one
COCCOc1ccc2Nc3ncnc4[nH]cc(CN(C)CCCN(C)C(=O)COc1c2)c34	Q7Z	6-(2-methoxyethoxy)-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one 
FC(F)(F)c1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)nc1	Q80	2-({[(2r,4s)-2-[2-(4-chlorophenyl)ethyl]-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine
CC(=O)C=NC1=C(NC[C@H](O)C[C@H](O)CO)NC(=O)NC1=O	Q81	1,3-dideoxy-1-({2,6-dioxo-5-[(e)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-d-erythro-pentitol
OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=NC#N)cc1	Q82	{[4-r(-4-alpha,5-alpha,6-beta,7-beta)]-hexahydro-5,6-bis(hydroxy)-1,3-bis(4-hydroxymethyl)methyl]-4,7-bis(phenylmethyl)-2h-1,3-diazepin-2-ylidene]cyanamide}
OC(=O)CCCCCC(=O)N1CCc2ccc(cc12)[N+]([O-])=O	Q83	7-(6-nitro-2,3-dihydroindol-1-yl)-7-oxidanyidene-heptanoic acid
CC(=O)C=NC1=C(NCC[C@H](O)[C@H](O)CO)NC(=O)NC1=O	Q84	1,2-dideoxy-1-({2,6-dioxo-5-[(e)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-d-erythro-pentitol
COc1ccc(CNC(=O)c2ccccc2[SeH])cc1	Q85	~{n}-[(4-methoxyphenyl)methyl]-2-selanyl-benzamide
O=C(CCc1ccccc1)Cn2cncn2	Q86	4-phenyl-1-(1h-1,2,4-triazol-1-yl)butan-2-one
CC(=O)C=NC1=C(NC[C@H](O)[C@H](O)[C@H](O)CO)NC(=O)NC1=O	Q87	1-deoxy-1-({2,6-dioxo-5-[(e)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-d-ribitol
Nc1[nH]c2ncnc(N)c2n1	Q88	9h-purine-6,8-diamine
Nc1cccc2cccnc12	Q8A	quinolin-8-amine
CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)c34)ccc2OCC(=O)NC5CCCC5	Q8B	n-cyclopentyl-2-[(11,15-dimethyl-10-oxo-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-6-yl)oxy]acetamide 
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccccc4)ncnc23	Q8C	n-benzyladenosine
OC(=O)c1ccc2n(nnc2c1)C3CCCCC3	Q8D	1-cyclohexyl-1h-benzotriazole-5-carboxylic acid
COc1ccc(CNC(=O)c2ccccc2[SeH])cn1	Q8E	~{n}-[(6-methoxypyridin-3-yl)methyl]-2-selanyl-benzamide
COCCOCc1cc(F)ccc1CNC(=O)c2cc(C(=O)Nc3ccc(cc3C)C(F)(F)F)c(Cl)cc2F	Q8F	4-chloranyl-6-fluoranyl-~{n}1-[[4-fluoranyl-2-(2-methoxyethoxymethyl)phenyl]methyl]-~{n}3-[2-methyl-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
OC(=O)c1ccc2n(cnc2c1)C3CCCCC3	Q8G	1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
[SeH]c1ccccc1C(=O)NCc2cccnc2	Q8H	~{n}-(pyridin-3-ylmethyl)-2-selanyl-benzamide
CNCc1c[nH]c2ccc(F)cc12	Q8I	1-(5-fluoro-1h-indol-3-yl)-n-methylmethanamine
CCN1CCN(CC1)C(=O)Nc2cc(ccn2)c3cn(C4CCOCC4)c5cnccc35	Q8J	4-ethyl-n-{4-[1-(oxan-4-yl)-1h-pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl}piperazine-1-carboxamide
OCCN1/C=C/N(CCNC(=O)c2cccc(c2)c3cnn4ccc1nc34)C5CC5	Q8K	11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one 
CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(I)c4)ncnc23	Q8L	piclidenoson
Oc1c(Cl)cc(Br)cc1[S](=O)(=O)Nc2cn(cn2)C3CCCC3	Q8M	5-bromo-3-chloro-n-(1-cyclopentyl-1h-imidazol-4-yl)-2-hydroxybenzene-1-sulfonamide
Cn1ccnc1SCc2nc(N)nc(Nc3cccc(C)c3)n2	Q8N	6-[(1-methylimidazol-2-yl)sulfanylmethyl]-~{n}4-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
Cc1ccncc1NC(=O)Cc2ccc3nc[nH]c3c2	Q8O	2-(1h-benzimidazol-6-yl)-n-(4-methylpyridin-3-yl)acetamide
CNC(=O)c1nc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C3CCCC3	Q8P	4-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-1-cyclopentyl-n-methyl-1h-imidazole-2-carboxamide
CN1CCNC(=O)c2cccc(c2)c3cnn4C=CC(=Nc34)NCC1	Q8Q	11-methyl-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one 
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCCc4ccccc4)ncnc23	Q8R	n-(2-phenylethyl)adenosine
Cc1nc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C3CCCC3	Q8S	5-bromo-3-chloro-n-(1-cyclopentyl-2-methyl-1h-imidazol-4-yl)-2-hydroxybenzene-1-sulfonamide
CN1CCN(CC1)c2ccc3Nc4ncnc5[nH]cc(CN(C)CCCN(C)C(=O)COc2c3)c45	Q8T	11,15-dimethyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
Nc1nc(Nc2ccc3CC[C@@H](CCc3c2)N4CCCC4)nn1c5cc6CCCc7ccccc7c6nn5	Q8U	1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{n}3-[(7~{s})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{h}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
CCOC(=O)/C(C#N)=C(N)/c1ccccc1	Q8V	ethyl (2z)-3-amino-2-cyano-3-phenylprop-2-enoate
C1CN(CCN2CCOCC2)/C=C/Oc3cccc(c3)c4cnn5C=CC(=Nc45)N1	Q8W	10-(2-morpholin-4-ylethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
N[C@@H](CSCc1ccc(nc1)c2ccccn2)C(O)=O	Q8X	(2~{r})-2-azanyl-3-[(6-pyridin-2-ylpyridin-3-yl)methylsulfanyl]propanal
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCCCc4ccccc4)ncnc23	Q8Y	n-(3-phenylpropyl)adenosine
CON(C)[S](=O)(=O)c1ccccc1	Q8Z	~{n}-methoxy-~{n}-methyl-benzenesulfonamide
OC(=O)COc1cc(Cl)ccc1c2ccc(C(O)=O)c(N[S](=O)(=O)c3ccc(cc3)c4ccccc4)c2	Q90	4-[4-chloranyl-2-(2-hydroxy-2-oxoethyloxy)phenyl]-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
OC(=O)c1cccc(c1)c2ccc3ncccc3c2	Q92	3-quinolin-6-ylbenzoic acid
OC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)N3CCN(CC3)c4ccc(F)cc4	Q93	(1r,2r,3s,4s)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CC(=O)Nc1sc(N[C@@H]2CCN(C2)c3sc(NC(C)=O)nn3)nn1	Q94	n-{5-[(3r)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
Cc1ccccc1Sc2ccccc2CN	Q95	[2-(2-methylphenyl)sulfanylphenyl]methanamine
CNc1ccc(cc1N)[S](=O)(=O)NC	Q96	3-azanyl-~{n}-methyl-4-(methylamino)benzenesulfonamide
CCOc1ccc(cc1)C(=C(/CC)c2ccc(O)cc2)/c3ccc(O)cc3	Q97	4,4'-[(1z)-1-(4-ethoxyphenyl)but-1-ene-1,2-diyl]diphenol
O=C1NCCOCCNc2ccn3ncc(c4cccc1c4)c3n2	Q98	11-oxa-8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-7-one
Clc1cc(OCCNC(=O)C2=CC(=O)Nc3ccccc23)cc(O[C@H]4CC(=O)N4)c1	Q99	n-[2-(3-chloro-5-{[(2s)-4-oxoazetidin-2-yl]oxy}phenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
CC(=O)Nc1sc(N[C@H]2CCN(C2)c3sc(NC(C)=O)nn3)nn1	Q9A	n-{5-[(3s)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
O=C1NCCCCCNc2ccn3ncc(c4cccc1c4)c3n2	Q9B	8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-7-one
CC(=O)NCCCCNCCCN	Q9C	n-{4-[(3-aminopropyl)amino]butyl}acetamide
CC(=O)[C@H](Cc1cccc(c1)[N+]([O-])=O)NC(=O)OCc2ccccc2	Q9D	benzyl [(2s)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate
CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]3CCCN3C(C)=O)C(=O)N1	Q9E	(5s,8r)-8-[[(2s)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-n,n-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
OC(=O)c1c(O)cc(cc1N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c4ccc(Cl)cc4	Q9F	4-(4-chlorophenyl)-2-oxidanyl-6-[(4-phenylphenyl)sulfonylamino]benzoic acid
Cc1ccc(F)cc1c2nc3[nH]nc(N)c3c4CCCCc24	Q9G	5-(5-fluoro-2-methylphenyl)-6,7,8,9-tetrahydro-3h-pyrazolo[3,4-c]isoquinolin-1-amine
NCCNc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O	Q9H	(2~{r},3~{r},4~{s},5~{r})-2-[6-azanyl-8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-[6-(2-azanylethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CON(C)[S](=O)(=O)c1ccc(Cl)cc1	Q9I	4-chloranyl-~{n}-methoxy-~{n}-methyl-benzenesulfonamide
NC(=O)c1c2N[C@H]3C[C@H](C[C@@H]3O)Cn2nc1c4ccc5scnc5c4	Q9J	(5s,6s,8r)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide
NCCCN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56	Q9K	(2~{r},3~{r},4~{s},5~{r})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{r},3~{r},4~{s},5~{r})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-(3-azanylpropyl)amino]methyl]oxolane-3,4-diol
OC(=O)c1ccc(cc1N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c4ccc(Cl)cc4	Q9L	4-(4-chlorophenyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
O=C(Cc1ccccc1)Nc2sc(OC3CN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2	Q9M	2-phenyl-n-{5-[(1-{5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}azetidin-3-yl)oxy]-1,3,4-thiadiazol-2-yl}acetamide
NCCCC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCOC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56	Q9N	~{n}-[[(2~{r},3~{s},4~{r},5~{r})-5-[8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-azanyl-butanamide
CN(C)Cc1ccccc1Sc2ccc(O)cc2O	Q9O	4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol
Oc1n2ncnc2nc(Cl)c1Cc3ccccc3	Q9P	azolopyrimidine
C[C@@H]1O[C@@H](SCc2ccc(OCc3cn(CCOCCOCCOCCO)nn3)cc2)[C@@H](O)[C@H](O)[C@@H]1O	Q9Q	4-((1-(2-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)ethyl)-1h-1,2,3-triazol-4-yl)methoxy)benzyl-a-l-thiofucoside
OC(=O)c1cc(cc(N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c1O)c4ccc(F)c(Cl)c4	Q9R	5-(3-chloranyl-4-fluoranyl-phenyl)-2-oxidanyl-3-[(4-phenylphenyl)sulfonylamino]benzoic acid
Nc1sc(OC2CCN(CC2)c3sc(N)nn3)nn1	Q9S	5-{4-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]piperidin-1-yl}-1,3,4-thiadiazol-2-amine
Oc1c(Br)cc(Br)cc1c2onc(c2)C(F)(F)F	Q9T	2,4-bis(bromanyl)-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenol
Cc1[nH]c(c2CC(C)(C)CC(=O)c12)c3csc(N=C(N)N)n3	Q9U	2-[4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-2~{h}-isoindol-1-yl)-1,3-thiazol-2-yl]guanidine
CC(=O)Nc1sc(OC2CCN(CC2)c3sc(NC(C)=O)nn3)nn1	Q9V	n-[5-(4-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]oxy}piperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCCCCc4ccccc4)ncnc23	Q9W	n-(4-phenylbutyl)adenosine
CN(Cc1sc(Br)cc1)Cc2nc(N)nc(Nc3ccc(C)cc3)n2	Q9X	6-[[(5-bromanylthiophen-2-yl)methyl-methyl-amino]methyl]-~{n}4-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CNC(=O)c1n(CCC(C)C)nnc1O	Q9Y	~{n}-methyl-3-(3-methylbutyl)-5-oxidanyl-1,2,3-triazole-4-carboxamide
CC(C)CCN1CC(=O)N=N1	Q9Z	3-(3-methylbutyl)-4~{h}-1,2,3-triazol-5-one
OC(=O)c1cc(cc(N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c1C(O)=O)c4ccc(Cl)cc4	QA0	5-(4-chlorophenyl)-3-[(4-phenylphenyl)sulfonylamino]phthalic acid
C[C@]12Cc3cnoc3C=C1CC[C@@H]4[C@@H]2CC[C@@]5(C)[C@H]4CC[C@@]5(O)C#C	QA1	danazol
Nc1ccc(CCNc2ncnc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1	QA2	n-[2-(4-aminophenyl)ethyl]adenosine
OC(=O)c1ccc(cc1N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c4ccc(Cl)cc4O	QA3	4-(4-chloranyl-2-oxidanyl-phenyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
O=C(CC1CC1)Nc2sc(OC3CCN(CC3)c4sc(NC(=O)CC5CC5)nn4)nn2	QA4	2-cyclopropyl-n-{5-[4-({5-[(cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(N=C(N)N)n2	QA5	2-[4-[4-ethanoyl-5-methyl-3-(3-methylbutyl)-1~{h}-pyrrol-2-yl]-1,3-thiazol-2-yl]guanidine
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCCCc4ccc(O)cc4)ncnc23	QA6	n-[3-(4-hydroxyphenyl)propyl]adenosine
CC(C)CC(=O)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	QA7	5'-o-{(s)-hydroxy[(4-methyl-2-oxopentanoyl)oxy]phosphoryl}adenosine
CC[C@H](CC(O)=O)C(=O)C(O)=O	QA8	(3~{r})-3-ethyl-2-oxidanylidene-pentanedioic acid
NC(=N)N[S](=O)(=O)c1ccc(N)cc1	QA9	1-(4-aminophenyl)sulfonylguanidine
O=C(Cc1ccccc1)Nc2ccc(OC3CCN(CC3)c4ccc(NC(=O)Cc5ccccc5)nn4)nn2	QAA	2-phenyl-n-{6-[4-({6-[(phenylacetyl)amino]pyridazin-3-yl}oxy)piperidin-1-yl]pyridazin-3-yl}acetamide
Nc1sc2CCCCc2c1C(O)=O	QAB	2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
OCc1ccc(cc1)C(=O)NCCC(O)=O	QAC	n-[4-(hydroxymethyl)benzoyl]-beta-alanine
COc1cc2sc(cc2cc1OC)C(=O)CCC(O)=O	QAD	4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CCCCCc1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1	QAE	6-chloranyl-3-[(2-pentyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one
CCCCC#Cc1ccc[n+](CC([P]([O-])([O-])=O)[P]([O-])([O-])=O)c1	QAF	{2-[3-(hex-1-yn-1-yl)pyridinium-1-yl]ethane-1,1-diyl}bis(phosphonate)
Cc1cc(/C=C/C#N)cc(C)c1Oc2nc(Nc3ccc(C#N)c(F)c3)nc4ccsc24	QAG	4-[(4-{4-[(e)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile
OC[C@H]1O[C@@H](OCC(=N)[C@@H](O)C=C)[C@H](O)[C@@H](O[S](O)(=O)=O)[C@H]1O	QAH	[(2~{r},3~{r},4~{s},5~{s},6~{r})-2-[(3~{s})-2-azanylidene-3-oxidanyl-pent-4-enoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate
OC(=O)c1sc(cc1N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c4ccc(Cl)cc4	QAI	5-(4-chlorophenyl)-3-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboxylic acid
O=C(Cc1cccnc1)Nc2sc(NC3CCN(CC3)c4sc(NC(=O)Cc5cccnc5)nn4)nn2	QAJ	2-(pyridin-3-yl)-n-(5-{4-[(5-{[(pyridin-3-yl)acetyl]amino}-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl}-1,3,4-thiadiazol-2-yl)acetamide
CC(C)C\C=C\[C@@H](C)C\C=C\[C@@H](C)CCC[C@H](C)CCCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)(C)O	QAK	(6~{r},10~{s},14~{r},19~{r},23~{s},24~{e},27~{s},28~{e})-2,6,10,14,19,23,27,31-octamethyldotriaconta-24,28-dien-2-ol
Nc1sc(nn1)N2CCC(CC2)Oc3sc(NC(=O)Cc4ccccc4)nn3	QAM	n-(5-{[1-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy}-1,3,4-thiadiazol-2-yl)-2-phenylacetamide
CN1CC[C@@H](Nc2ncc(c3occc3)c4C=C(C)C(=O)Nc24)[C@@H](C1)C(=O)NC5CCCCC5	QAN	(3~{r},4~{r})-~{n}-cyclohexyl-4-[[5-(furan-2-yl)-3-methyl-2-oxidanylidene-1~{h}-1,7-naphthyridin-8-yl]amino]-1-methyl-piperidine-3-carboxamide
Fc1cccc(CCNC(=O)[C@H](N(C(=O)C(Cl)Cl)c2ccc(cc2)[S](F)(F)(F)(F)F)c3cccnc3)c1	QAO	2-chloro-n-[(1r)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-n-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]acetamide
Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O	QAP	2-phenylethyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Oc1cccc(Nc2nc3ccccc3n2c4ncnc(NCC#N)n4)c1	QAQ	[(4-{2-[(3-hydroxyphenyl)amino]-1h-benzimidazol-1-yl}-1,3,5-triazin-2-yl)amino]acetonitrile
Cc1nc(N)nc(n1)n2c(Nc3cc[nH]n3)nc4ccccc24	QAR	1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-n-(1h-pyrazol-3-yl)-1h-benzimidazol-2-amine
OC(=O)c1ccc(S)nc1C(O)=O	QAS	 6-mercaptopyridine-2,3-dicarboxylic acid
OC(=O)C1=C(N=CC(=S)C1)C(O)=O	QAT	5-mercaptopyridine-2,3-dicarboxylic acid
N[S](=O)(=O)c1cccc(O)c1	QAU	3-oxidanylbenzenesulfonamide
COc1cc2sc(cc2cc1CCCc3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O	QAV	4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid)
COc1cc2c(O)ncnc2cc1OCCCN3CCCCC3	QAX	6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-ol
NCCc1cnn(c1)c2nccc3C(=O)NC=Nc23	QAY	8-[4-(2-azanylethyl)pyrazol-1-yl]-3h-pyrido[3,4-d]pyrimidin-4-one
CC1=Cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)NC4CCCCC4)c2NC1=O	QAZ	(3r,4r)-n-cyclohexyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)piperidine-3-carboxamide
SC(=S)N[S](=O)(=O)c1ccccc1	QB0	phenylsulfonylcarbamodithioic acid
COc1cc2sc(cc2cc1OCCCOc3cc4sc(cc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O	QB1	4-[6-(3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](OCC(O)=O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4	QB2	2-[(2r,3r,4s,5r,6r)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-yl]oxyethanoic acid
COc1cc2c(O)ncnc2cc1OCC3CCN(C)CC3	QB3	6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-ol
C[C@H]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)cc14)nn(C)c3C#N	QB4	(10r)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2h-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile
CC(=O)Nc1ccc(cc1OCc2ccccc2)C(=O)NCCc3c[nH]cn3	QB5	n-(2-(1h-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide
Nc1cc(ccc1O)[S](N)(=O)=O	QB6	3-azanyl-4-oxidanyl-benzenesulfonamide
COc1cc2cc(sc2cc1OCCCOc3c(F)c4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O	QB7	4-[6-(3-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CC(=O)Nc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1	QB8	~{n}-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]ethanamide
NC1=NC(=O)NC=C1C#CCN[S](=O)(=O)C2CC2	QB9	~{n}-[3-(4-azanyl-2-oxidanylidene-1~{h}-pyrimidin-5-yl)prop-2-ynyl]cyclopropanesulfonamide
COc1cc2cc(sc2cc1OCCCOc3cc4sc(cc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O	QBA	4,4'-{propane-1,3-diylbis[oxy(5-methoxy-1-benzothiene-6,2-diyl)]}bis(4-oxobutanoic acid)
Fc1ccc(cc1)C(=O)Nc2ccc3CCNCc3c2	QBB	4-fluoro-n-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
Nc1ccnc2cc(Cl)ccc12	QBC	7-chloroquinolin-4-amine
COc1cc(CCCc2cc3sc(cc3cc2OC)C(=O)CCC(O)=O)c4cc(sc4c1)C(=O)CCC(O)=O	QBD	4-(6-{3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl}-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C	QBE	~{n}-[5-[[3-cyano-7-(cyclopropylamino)-3~{h}-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]propanamide
COc1cc(CCCO)cc(OC)c1O	QBF	2,6-dimethoxy-4-(3-oxidanylpropyl)phenol
COc1cc2sc(cc2cc1OCCOc3c(F)c4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O	QBG	4-[5-(2-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}ethoxy)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CCCN1[C@H](COC1=O)Cc2cc(C[C@@H]3C[S](=O)(=O)C[C@H](NCc4cccc(c4)C(C)C)[C@H]3O)ccc2O	QBH	(4s)-4-(2-hydroxy-5-{[(3s,4s,5r)-4-hydroxy-1,1-dioxido-5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2h-thiopyran-3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one
NC1=NC(=O)NC=C1C#CCN[S](=O)(=O)C2CCCC2	QBI	~{n}-[3-(4-azanyl-2-oxidanylidene-1~{h}-pyrimidin-5-yl)prop-2-ynyl]cyclopentanesulfonamide
COc1cc2sc(cc2cc1OC\C=C/c3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O	QBJ	4-{5-[(1z)-3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}prop-1-en-1-yl]-6-methoxy-1-benzothiophen-2-yl}-4-oxobutanoic acid
NC1=NC(=O)C2=NC(=O)SC2=N1	QBK	5-azanyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione
Clc1cc2CCCN(C3CNC3)c2c(c1)c4ccnc5cc(CN6C(=O)CCC6=O)sc45	QBL	1-({(7m)-7-[1-(azetidin-3-yl)-6-chloro-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl}methyl)pyrrolidine-2,5-dione
CCCSc1nnc(C)c(O)n1	QBM	6-methyl-3-(propylsulfanyl)-1,2,4-triazin-5-ol
CCC(\c1ccccc1)=C(/c2ccccc2)c3ccc(OCCNC)cc3	QBN	2-[4-[(~{z})-1,2-diphenylbut-1-enyl]phenoxy]-~{n}-methyl-ethanamine
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3Cc5nnnn5[C@]12C	QBO	(4~{r})-4-[(1~{r},2~{s},5~{r},6~{r},13~{s},14~{s},17~{r},19~{r})-6,14-dimethyl-17-oxidanyl-7,8,9,10-tetrazapentacyclo[11.8.0.0^{2,6}.0^{7,11}.0^{14,19}]henicosa-8,10-dien-5-yl]pentanoic acid
FC(F)(F)c1ccc(cc1)c2[nH]nnn2	QBP	5-[4-(trifluoromethyl)phenyl]-1h-tetrazole
NC1=Nc2n(ccc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	QBQ	7-deaza-gtp
CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NCCc2cccc(F)c2)c3cccnc3)C(=O)c4occc4	QBR	n-(4-tert-butylphenyl)-n-[(1r)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]furan-2-carboxamide
CC(=O)[C@@H](C#N)c1ccc(Cl)cc1	QBS	(2r)-2-(4-chlorophenyl)-3-oxobutanenitrile
C[C@H]1CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	QBT	[(2r,3s,5r)-3-hydroxy-5-[(5s)-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCCCCCc4ccccc4)ncnc23	QBU	n-(5-phenylpentyl)adenosine
OC(=O)/C=C/c1ccc(O)c(Br)c1	QBV	(2e)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid
Oc1ccc(CCNCc2ccccc2)cc1O	QBW	4-[2-[(phenylmethyl)amino]ethyl]benzene-1,2-diol
OC(=O)CS[C@@H]1Cc2cc(Cl)ccc2Sc3ccccc13	QBX	{[(10r)-2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl]sulfanyl}acetic acid
CCSc1c(cnc2ccc(OCc3ccccc3)cc12)C(=O)N4CCOCC4	QBY	6-(benzyloxy)-4-(ethylsulfanyl)-3-[(morpholin-4-yl)
C[C@](Cn1ccnn1)([C@@H](N=CCC(O)=O)C(O)=O)[S-](=O)=O	QBZ	(2~{s},3~{s})-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-3-methyl-2-[(~{e})-3-oxidanylidenepropylideneamino]-4-(1,2,3-triaz ol-1-yl)butanoic acid
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cocc5)ccc4C	QC0	n-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]phenyl]furan-3-carboxamide
OC(=O)c1ccncc1NCc2ccc(F)cc2	QC1	3-{[(4-fluorophenyl)methyl]amino}pyridine-4-carboxylic acid
Oc1cccc(c1)c2ccnn2c3cc(ccn3)C(O)=O	QC2	2-[5-(3-hydroxyphenyl)-1h-pyrazol-1-yl]pyridine-4-carboxylic acid
Clc1cccc(c1)[C@@H]2CCN(C2=O)c3cncc4ccccc34	QC3	(3s)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)pyrrolidin-2-one
C[C@@H](O)[C@H](N)C1=N\C(=C/c2cc(F)c(O)c(F)c2F)C(=O)N1CC(O)=O	QC4	{(4z)-2-[(1r,2r)-1-amino-2-hydroxypropyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1h-imidazol-1-yl}acetic acid
CN(C)CCn1cc(c2ccc(F)cc2)c(n1)n3cccc3	QC5	2-(4-(4-fluorophenyl)-5-(1h-pyrrol-1-yl)-1h-pyrazol-1-yl)-n,n-dimethylethanamine
Cc1cc(N)c2cccc(F)c2n1	QC6	8-fluoro-2-methylquinolin-4-amine
C[C@H](CCC(C)=O)[C@@H](C)[C@@]1(C)CC[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]1C	QC7	(5r,6r)-6-[(1s,2r,4as,4bs,7r,8as,10r,10as)-7,10-dihydroxy-1,2,4b-trimethyltetradecahydrophenanthren-2-yl]-5-methylheptan-2-one
CNC(=O)c1cc(cc2[C@@H]([C@@H](CF)Oc12)c3ccccc3)C(=O)NC4[C@@H]5COC[C@H]45	QC8	(2~{s},3~{s})-2-(fluoranylmethyl)-~{n}7-methyl-~{n}5-[(1~{r},5~{s})-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
OCC[C@H](O)[C@H](O)[C@@H](O)C[S](O)(=O)=O	QC9	(2~{r},3~{s},4~{s})-2,3,4,6-tetrakis(oxidanyl)hexane-1-sulfonic acid
C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(O)c(c2)[N](=O)=O)C(=O)N1CC(O)=O	QCA	{(4z)-2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
C[C@@H](O)[C@H](NC(=O)C[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O	QCB	(2~{s},3~{r})-2-[2-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]ethanoylamino]-3-oxidanyl-butanoic acid
Cc1ccncc1NC(=O)Cc2cc(Cl)cc(O[C@H]3CC(=O)N3)c2	QCC	2-(3-chloro-5-{[(2s)-4-oxoazetidin-2-yl]oxy}phenyl)-n-(4-methylpyridin-3-yl)acetamide
COc1cc(ccc1O)\C=C2/N=C([C@@H](N)[C@@H](C)O)N(CC(O)=O)C2=O	QCD	{(4z)-2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl }acetic acid
CNC(=O)CN1C(=O)N(C=C(C)C1=O)[C@H]2C[C@H](O)[C@@H](COP(O)O)O2	QCE	n3-(n-(1-amino-4-methyl-1-oxopentan-2-yl)-2-amino-2-oxo-ethyl)-2'-deoxythymidine
CN(C)CCC(=O)c1sccc1	QCF	3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one
Cc1nc2cc(nn2c(c3cc(F)c4OCCCc4c3C)c1[C@H](OC(C)(C)C)C(O)=O)c5ccccc5	QCG	(2s)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2h-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O	QCH	(2s)-6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
N[C@H]1CCC(=O)NC1=O	QCI	l-2-aminoglutarimide
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N(Cc3[nH]nnc3)C1=O	QCK	(4-methyltriazole)-thymidine-5'-monophosphate
CCC(CC)COc1cc(nc2c(N)cccc12)C(O)=O	QCL	8-azanyl-4-(2-ethylbutoxy)quinoline-2-carbaldehyde
CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(cc3)C(=O)NO)ccc2c1	QCM	givinostat
CC(C)(C)c1cc(C[C@H](N)C(O)=O)ccc1O	QCN	(2~{s})-2-azanyl-3-(3-~{tert}-butyl-4-oxidanyl-phenyl)propanal
CC(C)Oc1ccc(cc1)N([C@@H](C(=O)NCCc2cccc(F)c2)c3cccnc3)C(=O)c4c[nH]cn4	QCO	n-[(1r)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-n-{4-[(propan-2-yl)oxy]phenyl}-1h-imidazole-4-carboxamide
CC(C)[C@H](C(=O)Nc1ccc(cc1)C(=O)NO)c2ccccc2	QCP	ar-42
O[C@H]1[C@H](F)[C@@H](O[C@@H]1CO[P](O)(=O)C[P](O)(O)=O)n2cnc3c(NCc4ccccc4)nc(Cl)nc23	QCQ	[[(2~{r},3~{r},4~{s},5~{r})-5-[2-chloranyl-6-[(phenylmethyl)amino]purin-9-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
CNc1nnc(C(C)C)c2cc(Nc3ccnc(n3)N4CC[C@@H](O)[C@@H](F)C4)ncc12	QCR	(3s,4r)-3-fluoro-1-(4-{[4-(methylamino)-1-(propan-2-yl)pyrido[3,4-d]pyridazin-7-yl]amino}pyrimidin-2-yl)piperidin-4-ol
N[C@@H](CSC(N)=O)C(O)=O	QCS	s-carbamoyl-l-cysteine
C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O	QCT	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4h-chromen-3-yl 6-deoxy-alpha-l-mannopyranoside
CN1C(=O)N(C)c2ccccc12	QCU	1,3-dimethylbenzimidazol-2-one
C=Nc1ccc(cc1)[N](=O)=O	QCV	n-(4-nitrophenyl)methanimine
CNC(=O)C1=CC=CN(Cc2ccccc2)C1=O	QCW	~{n}-methyl-2-oxidanylidene-1-(phenylmethyl)pyridine-3-carboxamide
CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12	QCX	(3s)-3-({5-amino-1-[(2-methoxy-4-{[(oxan-4-yl)amino]methyl}phenyl)methyl]-1h-pyrazolo[4,3-d]pyrimidin-7-yl}amino)hexan-1-ol
C[n+]1c(sc2ccccc12)/C=C/c3ccc(O)c(/C=C/c4sc5ccccc5[n+]4C)c3	QCY	2,2'-{(4-hydroxy-1,3-phenylene)di[(e)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)
CNC(=O)C1=CC(=CN(Cc2ccccc2)C1=O)C(=O)NC3CC3	QCZ	~{n}5-cyclopropyl-~{n}3-methyl-2-oxidanylidene-1-(phenylmethyl)pyridine-3,5-dicarboxamide
CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc2onc(C)c2	QD0	(2s,4r)-n-methyl-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Nc1ccnc2ccc(Cl)cc12	QD1	6-chloroquinolin-4-amine
CN[S](=O)(=O)c1cc(cnc1OC)N2CCOc3ccc(cc23)C(=O)NC4CCN(C)CC4	QD2	4-[6-methoxy-5-(methylsulfamoyl)pyridin-3-yl]-~{n}-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
OC(=O)CCCn1nc(c2CCCCCc12)C(F)(F)F	QD3	4-[3-(trifluoromethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-1(4h)-yl]butanoic acid
NC(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc14	QD4	(4r)-6-chloro-n~4~-(isoquinolin-4-yl)-3,4-dihydroquinoline-1,4(2h)-dicarboxamide
CNC(=O)C1=CC(=CN(Cc2cccc3[nH]ccc23)C1=O)C(=O)NC4CC4	QD5	~{n}5-cyclopropyl-1-(1~{h}-indol-4-ylmethyl)-~{n}3-methyl-2-oxidanylidene-pyridine-3,5-dicarboxamide
Cn1cc(Cn2c(C)cc3c2nc(C)c([C@H](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1	QD6	(2s)-tert-butoxy{4-(4-chlorophenyl)-2,6-dimethyl-1-[(1-methyl-1h-pyrazol-4-yl)methyl]-1h-pyrrolo[2,3-b]pyridin-5-yl}acetic acid
C[P](O)(=O)CCCN	QD7	(r)-(3-aminopropyl)methylphosphinic acid
CCCC[C@@H](CC(O)=O)C(=O)C(O)=O	QD8	(s)-3-butyl-2-oxopentanedioic acid
CN(C)c1ccc(nc1)N(Cc2cccc(Cl)c2)C(=O)Cc3cncc4ccccc34	QD9	n-[(3-chlorophenyl)methyl]-n-[5-(dimethylamino)pyridin-2-yl]-2-(isoquinolin-4-yl)acetamide
CSc1nc(NC2CCCC2)c(c(NC3CCCC3)n1)[N+]([O-])=O	QDA	n~4~,n~6~-dicyclopentyl-2-(methylsulfanyl)-5-nitropyrimidine-4,6-diamine
OC(=O)c1ccc(cc1)C(=O)c2ccccc2	QDB	4-benzoylbenzoic acid
CCCC[C@H](CC(O)=O)C(=O)C(O)=O	QDC	(r)-3-butyl-2-oxopentanedioic acid
Nc1cccc2c(CC(O)=O)cc(nc12)C(O)=O	QDD	2-(8-azanyl-2-methanoyl-quinolin-4-yl)ethanoic acid
COc1ncc(cc1N[S](C)(=O)=O)N2CCOc3ccc(CN(C)C)cc23	QDE	~{n}-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide
Clc1ccc2NC(=O)C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1	QDF	(4r)-6-chloro-n-(isoquinolin-4-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
CC[C@H](C)N1N=CN(C1=O)c2ccc(N3CCN(CC3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4)c(Br)c2	QDG	4-(3-bromo-4-{4-[4-({(2r,4s)-2-(2,4-dichlorophenyl)-2-[(1h-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]piperazin-1-yl}phenyl)-2-[(2s)-butan-2-yl]-2,4-dihydro-3h-1,2,4-triazol-3-one
C[C@H](Nc1cc(Cl)nc2n(ncc12)[C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)c4ccccc4F	QDH	[[(2~{r},3~{s},4~{r},5~{r})-5-[6-chloranyl-4-[[(1~{s})-1-(2-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
Nc1ccnc2ccc(F)cc12	QDI	6-fluoroquinolin-4-amine
CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1cccc2ccccc12)C(=O)NCc3cccnc3)Cc4cccc5ccccc45	QDJ	tert-butyl [(2r)-1-(naphthalen-1-yl)-3-{[(2s)-3-(naphthalen-1-yl)-1-oxo-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
OC[C@H](O)[C@H](O)C(=O)CO	QDK	l-ribulose
CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1	QDL	antheraxanthin
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@H]([C@@H]1O)N(C)C	QDM	tdp-3,6-dideoxy-3-n,n-dimethylglucose
COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)c2c1	QDN	quinidine
[O-][n+]1c(CBr)c(CBr)[n+]([O-])c2ccccc12	QDO	2,3-bis(bromomethyl)quinoxaline 1,4-dioxide
CC(C)(C)OC(=O)N[C@H](CS[C@@H](Cc1cccc2ccccc12)C(=O)N=CCc3cccnc3)Cc4cccc5ccccc45	QDP	tert-butyl [(2s)-1-(naphthalen-1-yl)-3-{[(2s)-3-(naphthalen-1-yl)-1-oxo-1-{(e)-[2-(pyridin-3-yl)ethylidene]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)COCCOCCn4cc(CNC(=O)[C@H](CNC(=O)[C@H](CNC(=O)CNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(O)c6O)NC(=O)c7cccc(O)c7O)nn4)c(F)c2	QDQ	~{n}-[2-[[(2~{s})-3-[[(2~{s})-3-[[1-[2-[2-[2-[4-[4-[5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazin-1-yl]-2-oxidanylidene-ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methylamino]-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-propyl]amino]-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2,3-bis(oxidanyl)benzamide
Cc1cccc2C(=O)NC(=Nc12)CSc3[nH]nc(N)n3	QDR	2-{[(3-amino-1h-1,2,4-triazol-5-yl)sulfanyl]methyl}-8-methylquinazolin-4(3h)-one
OC[C@@H](NC(=O)c1cnc2ccccc2n1)C(O)=O	QDS	n-(quinoxalin-2-ylcarbonyl)-d-serine
COc1ccc(n2nc(nc12)C3(CC3)C(=O)OCC(C)C)c4ccc5C(=O)OCc5c4	QDT	2-methylpropyl 1-[8-methoxy-5-(1-oxidanylidene-3~{h}-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate
Fc1ccc(F)c(CC(=O)Nc2cncc3ccccc23)c1	QDU	2-(2,5-difluorophenyl)-n-(isoquinolin-4-yl)acetamide
CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34	QDV	tert-butyl [(2s)-1-(1h-indol-3-yl)-3-{[(2r)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
COc1ncc2cc1N[S](=O)(=O)CCN(C)Cc3ccc4OCCN2c4c3	QDW	methoxymethyloxathiatetraazatetracyclodocosahexaenedione
NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)NCCCCCCNC(=O)c4ccc(C(O)=O)c(c4)C5=C6C=CC(=O)C=C6Oc7cc(O)ccc57)N=C(N)N2CCC3(O)O	QDX	(2p)-4-({6-[({[(3as,4r,7r,10as)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3h,8h-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)amino]hexyl}carbamoyl)-2-{[4ap,9(9a)p]-6-hydroxy-3-oxo-3h-xanthen-9-yl}benzoic acid
CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3cccc4ccccc34	QDY	tert-butyl [(2r)-1-(naphthalen-1-yl)-3-{[(2s)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
CN(C)Cc1cnn(c1)c2ccnc3[nH]c(nc23)c4cccc5n(C)ccc45	QDZ	~{n},~{n}-dimethyl-1-[1-[2-(1-methylindol-4-yl)-3~{h}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methanamine
COCCOc1cc(Cl)ccc1[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)c3onc(C)c3	QE0	(2~{s},4~{r})-~{n}-[(1~{s})-1-[4-chloranyl-2-(2-methoxyethoxy)phenyl]ethyl]-1-[(2~{r})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
OC(=O)c1cc(F)ccc1N[S](=O)(=O)c2ccc3CCCCc3c2	QE2	5-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
Clc1ccc(CC(=O)Nc2cncc3ccccc23)nc1	QE3	2-(5-chloropyridin-2-yl)-n-(isoquinolin-4-yl)acetamide
CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3cccc4ccccc34	QE4	tert-butyl [(2s)-1-(naphthalen-1-yl)-3-{[(2r)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
Cc1ccc(cc1C)[S](=O)(=O)Nc2ccc(F)cc2C(O)=O	QE5	2-[(3,4-dimethylphenyl)sulfonylamino]-5-fluoranyl-benzoic acid
OC[C@H]1C[C@H](OC[C@H]2[C@H](O)C[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	QE8	(1~{r},2~{r},3~{r},4~{s},5~{r})-4-[[(1~{s},2~{s},3~{s},4~{r},5~{r})-5-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclohexyl]oxymethyl]cyclohexane-1,2,3,5-tetrol
COCCOc1cc(ccc1CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)c3onc(C)c3)c4scnc4C	QE9	(2~{s},4~{r})-~{n}-[[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{r})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34	QEA	tert-butyl [(2r)-1-(1h-indol-3-yl)-3-{[(2s)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
O1[Re]O[Re]1.O2[Re]O[Re]2	QEB	[re4(mu3-oh)4(co)12]
CCCCNc1nc(N)nc2cn(Cc3ccc(CNC4CCC4)cc3OC)nc12	QEC	n~7~-butyl-2-({4-[(cyclobutylamino)methyl]-2-methoxyphenyl}methyl)-2h-pyrazolo[4,3-d]pyrimidine-5,7-diamine
ON1C(=O)C=CC=C1C(=O)NCCN(CCNC(=O)C2=CC=CC(=O)N2O)CCNC(=O)c3cccc(O)c3O	QED	n,n'-{[(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)imino]diethane-2,1-diyl}bis(1-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxamide)
CC(C)(C)OC(=O)c1ccc(nc1)n2ncc(n3ccnn3)c2O	QEE	~{tert}-butyl 6-[5-oxidanyl-4-(1,2,3-triazol-1-yl)pyrazol-1-yl]pyridine-3-carboxylate
Cc1cc(N)c2cc(F)ccc2n1	QEF	6-fluoro-2-methylquinolin-4-amine
NC(=O)CC[C@H](NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3)C(=O)N[C@@H](CCC(O)=O)C(N)=O	QEG	n~2~-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-l-glutaminyl-l-alpha-glutamine
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](O)(=O)OCC[N+](C)(C)C	QEH	(7r)-4,7-dihydroxy-n,n,n-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide
NC1=Nc2[nH]cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2C(=O)N1	QEI	2-amino-5-({[(1s,4s,5r)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-one
N#C[C@@H]1CCCN1	QEJ	(2s)-pyrrolidine-2-carbonitrile
Cc1ccc(N[S](=O)(=O)c2ccc(CNC(=O)c3n[nH]c4ccccc34)c(Cl)c2)c(c1)C(O)=O	QEK	2-[[3-chloranyl-4-[(1~{h}-indazol-3-ylcarbonylamino)methyl]phenyl]sulfonylamino]-5-methyl-benzoic acid
C[C@@H]([C@H](O)c1ccc(O)cc1)N2CC[C@@H](CC2)Cc3ccccc3	QEL	4-[(1r,2s)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol
C[C@@H](CN1CC[C@H](CC1)Cc2ccccc2)[C@@H](O)c3ccc(O)cc3	QEM	4-[(1r,2s)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc3ccccc3c2	QEN	5-bromanyl-2-(naphthalen-2-ylsulfonylamino)benzoic acid
NC1=Nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2C(=O)N1)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O	QEO	2-amino-5-({[(1s,4s,5r)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-beta-d-ribofuranosyl-3,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-one
CC(C)(C)OC(=O)N[C@H](CSC[C@H](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3cccc4ccccc34	QEP	tert-butyl [(2s)-1-(naphthalen-1-yl)-3-{[(2r)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
Oc1n(ncc1n2ccnn2)c3cc(ncn3)N4CCOCC4	QEQ	2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol
Fc1cccc(CC(=O)Nc2cncc3ccccc23)c1	QER	2-(3-fluorophenyl)-n-(isoquinolin-4-yl)acetamide
CC(C)(C)OC(=O)N[C@@H](CSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34	QES	tert-butyl [(2r)-1-(1h-indol-3-yl)-3-{[(2s)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
C[S](=O)(=O)c1ccc(OCC(F)(F)C(F)(F)F)c(c1)C(=O)N2Cc3cc(F)c(OC4CCOCC4)cc3C2	QET	[5-fluoranyl-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[2,2,3,3,3-pentakis(fluoranyl)propoxy]phenyl]methanone
COc1cc2ncnc(N3CCN(CCCCO)CC3)c2cc1OC	QEU	4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]butan-1-ol
COC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3ncn(c3C)c4cccc(Cl)c4F)c5cc2ccn5)c1	QEV	methyl [(3r,7s)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1h-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1h-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
COc1cc2ccncc2cc1c3ccc4nc(NC(=O)NCC=O)sc4c3	QEW	1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea
Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1	QEX	n-(isoquinolin-4-yl)-2-(3-methylphenyl)acetamide
COC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3cnn(c3N)c4cccc(Cl)c4F)c5cc2ccn5)c1	QEY	methyl [(3r,7s)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1h-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1h-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc3CCCCc3c2	QEZ	5-bromanyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
N[C@H](CC(O)=O)Cc1ccc2ccccc2c1	QF0	(3s)-3-amino-4-(naphthalen-2-yl)butanoic acid
C[S](=O)(=O)c1nc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C3CCCC3	QF1	5-bromo-3-chloro-n-[1-cyclopentyl-2-(methylsulfonyl)-1h-imidazol-4-yl]-2-hydroxybenzene-1-sulfonamide
COc1cc(CN(CC2=CC(=O)NC(=O)N2)C3CC3)cc4OCOc14	QF2	6-[[cyclopropyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]methyl]-1~{h}-pyrimidine-2,4-dione
COCCOc1cc(ccc1[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)c3onc(C)c3)c4scnc4C	QF3	(2~{s},4~{r})-~{n}-[(1~{s})-1-[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{r})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
NC(=O)C1CCN(CC1)[S@@](F)(=O)=Nc2cccc(C[C@H](NC(=O)OCc3ccccc3)C#N)c2	QF4	benzyl [(1s)-2-(3-{[(4-carbamoylpiperidin-1-yl)(fluoro)oxo-lambda~6~-sulfanylidene]amino}phenyl)-1-cyanoethyl]carbamate
O=C(Cc1ccccc1)Nc2cncc3ccccc23	QF5	n-(isoquinolin-4-yl)-2-phenylacetamide
COc1cccc2c(N)ccnc12	QF6	8-methoxyquinolin-4-amine
CNC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3)c4scnc4C	QF7	(2~{s},4~{r})-1-[(2~{s})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{n}-[(1~{s})-3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)n4cc(N[C@@H]5CCNC5)c(C)n4)cc12	QF8	~{n},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{r})-pyrrolidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
Clc1cc(CC(=O)Nc2cncc3ccccc23)cc(c1)C#N	QF9	2-(3-chloro-5-cyanophenyl)-n-(isoquinolin-4-yl)acetamide
CNC(=O)c1nc(C)n2ccc(Nc3nccc(n3)n4cc(N[C@@H]5CCOC[C@@H]5N)cn4)cc12	QFB	7-[[4-[4-[[(3~{r},4~{r})-3-azanyloxan-4-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{n},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide
Fc1cc(ccc1N2CCN(CC2)Cc3ccc(COc4cccc5C(=O)N(Cc45)[C@H]6CCC(=O)NC6=O)cc3)C#N	QFC	mezigdomide
OCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1	QFD	(3s,6s)-3-{[4-(hydroxymethoxy)phenyl]methyl}-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Cn1ccc2c1cccc2c3[nH]c4nccc(n5cc(N[C@@H]6CCOC[C@@H]6N)cn5)c4n3	QFE	(3~{r},4~{r})-~{n}4-[1-[2-(1-methylindol-4-yl)-3~{h}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]oxane-3,4-diamine
CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NOc2ccc(cc2)c3scnc3C)c4onc(C)c4	QFF	(2~{s},4~{r})-1-[(2~{r})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-~{n}-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]-4-oxidanyl-pyrrolidine-2-carboxamide
NC(=O)CCC(=N)C1=NC(=C/c2ccccc2)/C(=O)N1CC(O)=O	QFG	{(4e)-2-[(1e)-4-amino-4-oxobutanimidoyl]-4-benzylidene-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
C[C@H](O)[C@](C)(O)C(O)=O	QFH	(2s,3s)-2,3-dihydroxy-2-methylbutanoic acid
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OC[P](O)(O)=O)cc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34	QFI	({4-[(2s,3r)-2-({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}butyl]phenoxy}methyl)phosphonic acid
CCC(=O)SCC[N+](C)(C)C	QFJ	propionylthiocholine
CNC(=O)c1nc(C)n2ccc(Nc3nccc(n3)n4cc(CN(C)C)cn4)cc12	QFK	7-[[4-[4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{n},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide
Fc1ccc(CC(=O)Nc2cncc3ccccc23)cc1	QFL	2-(4-fluorophenyl)-n-(isoquinolin-4-yl)acetamide
Clc1ccccc1CSC2=NCCN2	QFM	2-((2-chlorobenzyl)thio)-4,5-dihydro-1h-imidazole
CN1C=C(C=C(C)C1=O)N2[C@H](c3ccc(Cl)cc3)c4c(C)nn(C5CC5)c4C2=O	QFN	(4~{r})-4-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)-3-methyl-4~{h}-pyrrolo[3,4-c]pyrazol-6-one
CC(C)c1cnc(N2CC(C2)C[S](C)(=O)=O)c3cnc(Nc4ccnc(n4)N5CC[C@@H](O)[C@@](C)(F)C5)cc13	QFO	(3s,4r)-3-fluoro-1-(4-{[8-{3-[(methanesulfonyl)methyl]azetidin-1-yl}-5-(propan-2-yl)-2,7-naphthyridin-3-yl]amino}pyrimidin-2-yl)-3-methylpiperidin-4-ol
OCCOB(O)c1ccccc1	QFP	2-hydroxyethyl hydrogen phenylboronate
CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)n4cc(N[C@@H]5CCCNC5)c(C)n4)cc12	QFQ	~{n},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{r})-piperidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C2=NO[C@@](C)(N2)c3ccc(cc3)c4scnc4C)c5onc(C)c5	QFR	(2~{r})-3-methyl-1-[(2~{s},4~{r})-2-[(5~{r})-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-4~{h}-1,2,4-oxadiazol-3-yl]-4-oxidanyl-pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
COc1cccc(c1)B(O)OCCO	QFS	2-hydroxyethyl hydrogen (3-methoxyphenyl)boronate
Oc1cc(ccc1F)[N+]([O-])=O	QFT	2-fluoranyl-5-nitro-phenol
O=C(Cc1cccc(c1)C#N)Nc2cncc3ccccc23	QFU	2-(3-cyanophenyl)-n-(isoquinolin-4-yl)acetamide
Cc1ccc2c(N[S](=O)(=O)c3ccccc3Cl)cccc2c1Oc4ncccc4c5ccnc(N[C@H]6CCCNC6)n5	QFV	2-chloro-n-(6-methyl-5-{[3-(2-{[(3s)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide
CCCOc1ccc2cc(ccc2c1)[S](=O)(=O)Nc3ccc(cc3)C(O)=O	QFW	4-[(6-propoxynaphthalen-2-yl)sulfonylamino]benzoic acid
Clc1nnc2ccc(Oc3ccccc3c4ccccc4)nn12	QFX	(4s)-6-[([1,1'-biphenyl]-2-yl)oxy]-3-chloro[1,2,4]triazolo[4,3-b]pyridazine
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN3Cc4cccc[n+]4[Fe][n+]5ccccc5C3	QFY	{n-(2-{bis[(pyridin-2-yl-kappan)methyl]amino-kappan}ethyl)-5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)
Oc1c(F)c(F)c(F)c(F)c1F	QFZ	2,3,4,5,6-pentakis(fluoranyl)phenol
CCn1c(S)nnc1CNc2ccccc2Cl	QG0	5-[(2-chloroanilino)methyl]-4-ethyl-4h-1,2,4-triazole-3-thiol
[Fe][n+]1ccccc1CN(CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)Cc4ccccn4	QG1	{5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]-n-(2-{[(pyridin-2-yl)methyl][(pyridin-2-yl-kappan)methyl]amino-kappan}ethyl)pentanamide}iron(2+)
CC1=CC(=O)Oc2cc(O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]4N[S](O)(=O)=O)[C@H](O)[C@H]3O)C(O)=O)ccc12	QG2	(2~{s},3~{s},4~{r},5~{r},6~{s})-3-[(2~{r},3~{r},4~{r},5~{s},6~{r})-4,5-bis(oxidanyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid
Fc1cc(F)cc(CC(=O)Nc2cncc3ccccc23)c1	QG3	2-(3,5-difluorophenyl)-n-(isoquinolin-4-yl)acetamide
N=[N+]=N[Fe]1[n+]2ccccc2CN(CCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)Cc5cccc[n+]15	QG4	{n-(2-{bis[(pyridin-2-yl-kappan)methyl]amino-kappan}ethyl)-5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanamide}(triaza-1,2-dien-2-ium-1-ide-kappan~1~)iron(4+)
Cc1ccc(O)cc1n2c(N)c(C(N)=O)c3nc4ccccc4nc23	QG5	(1m)-2-amino-1-(5-hydroxy-2-methylphenyl)-1h-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CCC[C@@H](C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(O)=O	QG6	(1~{s},2~{r})-2-[(4~{r})-4-methylheptoxy]carbonylcyclohexane-1-carboxylic acid
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(Cc3ccccn3)Cc4ccccn4	QG7	n-(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)-5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanamide
COC(=O)N[C@H](C(=O)NN(CCC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]3[C@H](O)Cc4ccccc34)C1=O)Cc5ccc(cc5)c6ccccc6)C(C)(C)C	QG8	methyl ((s)-1-(2-([1,1'-biphenyl]-4-ylmethyl)-2-(3-((3s,4s)-3-benzyl-4-hydroxy-1-((1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl)-2-oxopyrrolidin-3-yl)propyl)hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl)carbamate
COC(=O)N[C@H](C(=O)NN(CCC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]3[C@H](O)Cc4ccccc34)C1=O)Cc5ccc(cc5)c6ccncc6)C(C)(C)C	QG9	methyl ((s)-1-(2-(3-((3s,4s)-3-benzyl-4-hydroxy-1-((1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl)-2-oxopyrrolidin-3-yl)propyl)-2-(4-(pyridin-4-yl)benzyl)hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl)carbamate
OCCN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)CCC1CCCCC1	QGA	1-[(3-cyclohexylpropanoyl)(2-hydroxyethyl)amino]-1-deoxy-d-allitol
C[C@H]1CN(C2CCN(CC2)c3[nH]nc(N)n3)[C@H](CO1)Cc4ccc(Cl)cc4	QGB	5-(4-((2s,5s)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-4h-1,2,4-triazol-3-amine
Clc1ccc2N(CC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)Cc5[nH]cnn5	QGC	(4r)-6-chloro-n-(isoquinolin-4-yl)-1-[(4h-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
CCCCCCCCCCCCCCCCCCCCOC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCC	QGD	o-{(r)-hydroxy[(2r)-3-(icosyloxy)-2-(tetradecanoyloxy)propoxy]phosphoryl}-l-serine
CCCc1cc2C(=O)C(=COc2cc1OC(C)=O)c3scc(C)n3	QGE	[3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate
C[C@@H](C[C@@](C)(C[S](=O)(=O)N1CC[C@@H](CC1)OCc2ccc(Cl)cc2Cl)N(O)C=O)c3ncc(F)cn3	QGF	n-[(2s,4s)-1-({4-[(2,4-dichlorobenzyl)oxy]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-n-hydroxyformamide
NC(N)=Nc1ncc(Cl)c2ccc(cc12)[S](=O)(=O)N3CCC[C@@H]3C(O)=O	QGG	1-({4-chloro-1-[(diaminomethylidene)amino]isoquinolin-7-yl}sulfonyl)-d-proline
C[C@H]1NCCc2c1[nH]c3ccccc23	QGH	(1~{r})-1-methyl-2,3,4,9-tetrahydro-1~{h}-pyrido[3,4-b]indole
Cc1cc2c(nc1C)n(c(N)c2C(N)=O)c3c(C)ccc(O)c3C	QGI	(1p)-2-amino-1-(3-hydroxy-2,6-dimethylphenyl)-5,6-dimethyl-1h-pyrrolo[2,3-b]pyridine-3-carboxamide
O[C@@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NCCCc3ccccc3)C(=O)NC2=O	QGJ	1-(2-deoxy-5-o-phosphono-beta-d-threo-pentofuranosyl)-2,4-dioxo-n-(3-phenylpropyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
C[C@@H]1NCCc2c1[nH]c3ccccc23	QGK	(1~{s})-1-methyl-2,3,4,9-tetrahydro-1~{h}-pyrido[3,4-b]indole
CCCC[C@H](CC)COC(=O)c1ccccc1C(O)=O	QGL	2-[(2~{s})-2-ethylhexoxy]carbonylbenzoic acid
OC(=O)[C@H]1C[C@H](NC(=O)Nc2ccccc2)c3c(Cl)cc(Cl)cc3N1	QGM	(2r,4s)-5,7-dichloro-4-[(phenylcarbamoyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
Cc1nnc2[nH]nc(N)c2c1C	QGN	4,5-dimethyl-1~{h}-pyrazolo[3,4-c]pyridazin-3-amine
CN(C)C(=O)C[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34	QGO	(4s)-6-chloro-4-[2-(dimethylamino)-2-oxoethyl]-n-(isoquinolin-4-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
N[C@@H](Cc1cc(cc(C[P](O)(O)=O)c1O)c2ccc(Cl)cc2Cl)C(O)=O	QGP	(2s)-2-amino-3-[2',4'-dichloro-4-hydroxy-5-(phosphonomethyl)biphenyl-3-yl]propanoic acid
Cc1onc(C)c1CSc2cc(C)ncn2	QGQ	3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole
Cc1ccc(O)c(C)c1n2c(N)c(C(N)=O)c3nc4cc(Br)ccc4nc23	QGR	(1p)-2-amino-6-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1h-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CC(C)c1cc(cc(c1)c2ccc3OC[C@@H](N)c3c2)[C@H](O)Cn4ccc5cccc(C(O)=O)c45	QGS	1-[(2s)-2-{3-[(3s)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1h-indole-7-carboxylic acid
CCCCCCCCCCCCCNC=S	QGT	~{n}-tridecylmethanethioamide
Cc1nn(c2ccccn2)c3ncc(cc13)C(=O)c4ccccc4O	QGV	(2-hydroxyphenyl)[3-methyl-1-(pyridin-2-yl)-1h-pyrazolo[3,4-b]pyridin-5-yl]methanone
CCCc1cc2C(=O)C(=C(C)Oc2cc1OC(C)=O)c3scc(C)n3	QGW	[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate
N[C@@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3	QGX	(2r)-2-amino-2-(3,4-dichlorophenyl)-n-(isoquinolin-4-yl)acetamide
Cc1ccc(O)c(C)c1n2c(N)c(C(N)=O)c3nc4c(Br)cccc4nc23	QGY	(1p)-2-amino-5-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1h-pyrrolo[2,3-b]quinoxaline-3-carboxamide
OC(=O)c1cnn(c2cccc(N[S](=O)(=O)c3ccccc3)c2)c1C4CC4	QGZ	5-cyclopropyl-1-[3-(phenylsulfonylamino)phenyl]pyrazole-4-carboxylic acid
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC[N+]([O-])=O)C[C@H]2CCNC2=O	QH0	(phenylmethyl) n-[(2s)-4-methyl-1-[[(2s)-4-nitro-1-[(3r)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate
CCC[S](=O)(=O)Nc1ccc(F)c(n2cc(c3cncnc3)c4nc(ccc24)N(C)C5CCN(CC5)C(C)=O)c1F	QH1	n-(3-{5-[(1-acetylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1h-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide
OC(=O)CN(c1cccc(c1)n2ncc(C(O)=O)c2[C@H]3C[C@@H]3c4ccccc4)[S](=O)(=O)c5ccccc5	QH2	1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]-5-[(1~{s},2~{s})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
NC(=N)SCc1ccc(Cl)c(Cl)c1	QH3	3,4-dichlorobenzyl carbamimidothioate
CCC(=O)N1CCN(C[C@@H]1CC#N)c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6ccccc56	QH4	{(2s)-4-[2-{[(2s)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile
O=[S](=O)(Nc1cccc(c1)n2ncc(c3n[nH]nn3)c2C4CC4)c5ccccc5	QH5	~{n}-[3-[5-cyclopropyl-4-(2~{h}-1,2,3,4-tetrazol-5-yl)pyrazol-1-yl]phenyl]benzenesulfonamide
Fc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl	QH6	2-(3-chloro-4-fluorophenyl)-n-(isoquinolin-4-yl)acetamide
ONC(=O)c1c(F)ccc(F)c1F	QH7	2,3,6-trifluoro-n-hydroxybenzamide
CCCCc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4	QH8	1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
COc1cc2ccncc2cc1c3c[nH]c4ncc(cc34)c5cncc(c5)C(=O)N(C)CC#C	QH9	5-[3-(6-methoxyisoquinolin-7-yl)-1h-pyrrolo[2,3-b]pyridin-5-yl]-n-methyl-n-prop-2-ynyl-pyridine-3-carboxamide
CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OC[C@H](OCC(F)=C)[C@@H]45	QHA	(3r,3as,4r,6ar)-4-[(2-fluoroprop-2-en-1-yl)oxy]hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
COc1cccc2nn[nH]c12	QHB	7-methoxy-1~{h}-benzotriazole
CCC(=O)N[C@@H]1CCCc2c1cncc2c3ccc(Cl)c(F)c3	QHC	n-[(8r)-4-(4-chloro-3-fluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@@H]([C@@H](O)[C@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS[C@@](O)(C[C@](O)(CC(O)=O)C(O)=O)O[P](O)(O)=O	QHD	(2~{r})-2-[(2~{r})-2-[2-[3-[[(2~{r})-4-[[[(2~{r},3~{r},4~{s},5~{s})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxidanyl-2-phosphonooxy-ethyl]-2-oxidanyl-butanedioic acid
CCc1nnc2scc(n12)c3ccccc3	QHE	3-ethyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
C[C@@H](C[C@@](C)(C[S](=O)(=O)N1CC[C@@H](CC1)CCc2c(C)onc2C)N(O)C=O)c3ncc(F)cn3	QHF	n-[(2s,4s)-1-({4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-n-hydroxyformamide
CC(C)CN1CCc2cc(O)ccc2[C@H]1c3ccc(\C=C\C(O)=O)cc3	QHG	(e)-3-[4-[(1r)-6-hydroxy-2-isobutyl-3,4-dihydro-1h-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CCCC[C@H]1CCCN1C(=O)[C@H]2CCC[C@H](C2)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5	QHH	1-[3-[(1~{r},3~{s})-3-[(2~{s})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
Clc1cc(Cl)c2OCC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1	QHI	(4r)-6,8-dichloro-n-(isoquinolin-4-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
Cc1ccc(CN(C(=O)N[C@@H](C[S](=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1	QHJ	(r)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
OC(=O)CN(c1cccc(c1)n2ncc(C(O)=O)c2C3CC3)[S](=O)(=O)c4ccccc4	QHK	5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]pyrazole-4-carboxylic acid
N#Cc1ccc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9ccnc%10ccc%11ncc[n+]7c%11c9%10)[n+]%12ccnc%13ccc%14ncc[n+]8c%14c%12%13)c3nc2c1	QHL	delta-[ru(tap2-dppz-cn)]2+
CCN(CC)CCNc1ccc(CO)c2Sc3ccccc3C(=O)c12	QHM	hycanthone
OC(=O)c1cnn(c2ccccc2)c1C3CC3	QHN	5-cyclopropyl-1-phenyl-pyrazole-4-carboxylic acid
ONC(=O)c1cc(F)cc(F)c1F	QHO	2,3,5-trifluoro-n-hydroxybenzamide
Cc1ccc(CN(C(=O)N[C@@H](C[S](=O)(=O)CC23CC4CC(CC(C4)C2)C3)C(O)=O)C(=O)c5ccc(cc5)c6ccccc6)cc1	QHP	(r)-2-(3-([1,1'-biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3r,5r,7r)-adamantan-1-ylmethyl)sulfonyl)propanoic acid
COc1cccc(c1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4	QHQ	5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid
Cn1nc(COc2ccc3ccncc3c2)c(c1C)c4cccc5c(CCCOc6cccc7ccccc67)c([nH]c45)C(O)=O	QHR	7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1h-indole-2-carboxylic acid
Cc1ccc(CN(C(=O)N[C@@H](C[S](=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc(cc3)c4ccccc4)cc1	QHS	(r)-2-(3-([1,1'-biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
Cc1cc(C)c(C)c(c1C)[S](=O)(=O)Nc2cccc(c2)n3ncc(C(O)=O)c3C4CC4	QHT	5-cyclopropyl-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
Clc1cc2OCC[C@@H](C(=O)Nc3cncc4ccccc34)c2cc1Cl	QHU	(4r)-6,7-dichloro-n-(isoquinolin-4-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
Cc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4cccc(c4)c5ccccc5c6ccc(Cl)cc6)cc1	QHV	(r)-3-(benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
Cc1cc(C)c(C)c(c1C)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4	QHW	5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid
ONC(=O)c1cc(F)cc(F)c1	QHX	3,5-difluoro-n-hydroxybenzamide
CCOc1ccccc1N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(O)=O	QHY	1-{4-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl}piperidine-4-carboxylic acid
COc1cccc(c1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3[C@H]4C[C@@H]4c5ccccc5	QHZ	1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]-5-[(1~{s},2~{s})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
Cc1onc(c1COc2ccc(cn2)C(=O)N3CC[S](=O)(=O)CC3)c4ccc(F)cc4	QI0	basmisanil
ONC(=O)CCCN(Cc1ccc(Cl)cc1)Cc2ccc(Cl)cc2	QI1	4-[bis(4-chlorobenzyl)amino]-n-hydroxybutanamide
CO[C@H](C[C@H](CCN(C)CCCc1ccc(F)c(C)c1)C(=O)NO)c2ccc(F)cc2	QI2	(2s,4r)-2-(2-{[3-(4-fluoro-3-methylphenyl)propyl](methyl)amino}ethyl)-4-(4-fluorophenyl)-n-hydroxy-4-methoxybutanamide
ONC(=O)[C@@H]1C[C@H](CN1[S](=O)(=O)c2ccc(Cl)cc2)Oc3ccc(Cl)cc3	QI3	(4r)-4-(4-chlorophenoxy)-1-[(4-chlorophenyl)sulfonyl]-n-hydroxy-l-prolinamide
C[C@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3	QI4	(2s)-2-(3,4-dichlorophenyl)-n-(isoquinolin-4-yl)propanamide
ONC(=O)c1c(F)c(F)c(F)c(F)c1F	QI5	2,3,4,5,6-pentafluoro-n-hydroxybenzamide
Nc1nn2nccc2c3ccccc13	QI6	pyrazolo[5,1-a]phthalazin-6-amine
Clc1ccc2N(CC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)Cc5[nH]ccn5	QI7	(4r)-6-chloro-1-[(1h-imidazol-2-yl)methyl]-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
ONC(=O)c1c(F)c(F)cc(F)c1F	QI8	2,3,5,6-tetrafluoro-n-hydroxybenzamide
COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)c2c1	QI9	quinine
OC(=O)c1ccc2c(c1)nc(NCc3ccccc3)c4ncncc24	QIA	5-[(phenylmethyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid
O[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34	QIB	(4s)-6-chloro-4-hydroxy-n-(isoquinolin-4-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O	QIC	(1s,3r,4s,5r)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
ON1C(=O)Nc2ccc(cc2C1=O)[S](=O)(=O)c3ccccc3	QID	3-hydroxy-6-(phenylsulfonyl)quinazoline-2,4(1h,3h)-dione
Brc1cccc(NC(=O)[C@@H]2CCCN2C(=O)Cc3cccc(c3)C#N)n1	QIE	n-(6-bromopyridin-2-yl)-1-[(3-cyanophenyl)acetyl]-l-prolinamide
C[C@]1(O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O	QIF	1-deoxy-7-o-phosphono-alpha-d-gluco-hept-2-ulopyranose
Cc1cccc(n1)c2nc(Nc3ccc4[nH]ncc4c3)c5ccccc5n2	QIG	n-1h-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine
CCN1CCN(CC1)c2ccc(Nc3cc(Nc4cccc5CCN(C(C)=O)c45)ccn3)cc2	QIH	1-[7-[[2-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyridin-4-yl]amino]-2,3-dihydroindol-1-yl]ethanone
N[C@@H](CCN(CC[C@H]1CCCN1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O	QII	(2~{s})-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-[(2~{r})-pyrrolidin-2-yl]ethyl]amino]-2-azanyl-butanoic acid
CN1C(=O)C=NC2=C1NC(=O)N=C2N	QIJ	4-amino-8-methylpteridine-2,7(1h,8h)-dione
CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CC(=O)NCCCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c4c(C)c(C)sc4n5c(C)nnc25)c6ccc(cc6)c7scnc7C)c8onc(C)c8	QIK	(2~{s},4~{r})-~{n}-[(1~{s})-3-[4-[2-[(9~{s})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{r})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CC[C@H](C)[C@H](NC=O)C(O)=O	QIL	n-formyl-l-isoleucine
C[S](=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc34)c2c1	QIM	(4r)-6-chloro-n-[6-(methanesulfonyl)isoquinolin-4-yl]-3,4-dihydro-2h-1-benzopyran-4-carboxamide
CCCC[C@H](N)[C@H](Cc1cscc1)NC(=O)c2cc(NC[C@H]3C[C@@H]3C)nc(c2)N(C)[S](C)(=O)=O	QIN	n-[(1s,2s)-2-amino-1-(3-thienylmethyl)hexyl]-2-({[(1s,2s)-2-methylcyclopropyl]methyl}amino)-6-[methyl(methylsulfonyl)amino]isonicotinamide
O[C@H]([C@@H]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23)C(O)=O	QIO	(2r)-[(3r)-1-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid
CSCCC(=N)[C@]1(O)NC(=O)CN1C(=O)C(N)=O	QIP	2-[(2~{s})-2-(3-methylsulfanylpropanimidoyl)-2-oxidanyl-4-oxidanylidene-imidazolidin-1-yl]-2-oxidanylidene-ethanamide
Clc1cncc(CC(=O)Nc2cncc3ccccc23)c1	QIQ	2-(5-chloropyridin-3-yl)-n-(isoquinolin-4-yl)acetamide
O[C@@H]([C@@H]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23)C(O)=O	QIR	(2s)-[(3r)-1-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid
CN[C@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3	QIT	(2s)-2-(3,4-dichlorophenyl)-n-(isoquinolin-4-yl)-2-(methylamino)acetamide
CC(=O)NCCc1cccc(c1)c2cccc(c2)C(O)=O	QIU	3-[3-(2-acetamidoethyl)phenyl]benzoic acid
CC(=O)Nc1sc2ccc(O)cc2n1	QIV	n-(5-oxidanyl-1,3-benzothiazol-2-yl)ethanamide
CCc1c[nH]c2ncc(cc12)c3n(C)nc(C)c3C(O)=O	QIW	(5m)-5-(3-ethyl-1h-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dimethyl-1h-pyrazole-4-carboxylic acid
NC(=N)NCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)NCC(=O)NCC(N)=O	QIX	n~2~-[(2r)-4-(hydroxyamino)-2-(2-naphthylmethyl)-4-oxobutanoyl]-l-arginylglycylglycinamide
CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CC(=O)NCCOCCOCCOCCNC(=O)C[C@@H]2[NH2]=C(c3ccc(Cl)cc3)c4c(C)c(C)sc4n5c(C)nnc25)c6ccc(Cl)cc6)c7onc(C)c7	QIY	(2s,4r)-n-[(1s)-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9s)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2r)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Fc1cc2OCC[C@@H](C(=O)Nc3cncc4ccccc34)c2cc1Cl	QIZ	(4r)-6-chloro-7-fluoro-n-(isoquinolin-4-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
Brc1cnc2[nH]cc(C(=O)CSc3[nH]nnn3)c2c1	QJ0	1-(5-bromo-1h-pyrrolo[2,3-b]pyridin-3-yl)-2-[(1h-tetrazol-5-yl)sulfanyl]ethan-1-one
COC(=O)N1CCS[C@@H](CC1)c2sccc2	QJ1	methyl (7s)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
Cc1cc(N)nc(CCCCCc2cc(C)cc(N)n2)c1	QJ2	6,6'-pentane-1,5-diylbis(4-methylpyridin-2-amine)
Cc1cc(N)nc(CCCCCCCc2cc(C)cc(N)n2)c1	QJ4	6,6'-heptane-1,7-diylbis(4-methylpyridin-2-amine)
CCCc1ccc(cc1)[S](=O)(=O)Nc2cccc(c2)n3ncc(C(O)=O)c3C4CC4	QJ5	5-cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
CO[C@@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3	QJ6	(2r)-2-(3,4-dichlorophenyl)-n-(isoquinolin-4-yl)-2-methoxyacetamide
Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1	QJ7	6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
Cc1cc(N)nc(COC[C@@H]2C[C@H](CN2)OCc3cc(C)cc(N)n3)c1	QJ8	6-({[(3r,5s)-5-{[(6-amino-4-methylpyridin-2-yl)methoxy]methyl}pyrrolidin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
CCN1C(=O)N([C@H]2CCCN(C2)c3nccc(n3)c4oc5ccccc5c4)c6ccccc16	QJ9	1-{(3s)-1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl}-3-ethyl-1,3-dihydro-2h-benzimidazol-2-one
CC(=O)N1CC[C@H](SC=C1)c2sccc2	QJA	1-[(7s)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5h)-yl]ethan-1-one
C[C@@H]1O[C@H]2Oc3ccc(CC(=O)NCCCO)cc3S[C@H]2[C@H](O)[C@@H]1O	QJB	2-[(2~{s},3~{s},4~{r},4~{a}~{s},10~{a}~{s})-2-methyl-3,4-bis(oxidanyl)-3,4,4~{a},10~{a}-tetrahydro-2~{h}-pyrano[2,3-b][1,4]benzoxathiin-7-yl]-~{n}-(3-oxidanylpropyl)ethanamide
OC(=O)[C@]1(CF)CCN(C1)C(=O)C2=CC(=O)NN=C2	QJC	(3s)-3-(fluoromethyl)-1-(6-oxo-1,6-dihydropyridazine-4-carbonyl)pyrrolidine-3-carboxylic acid
OC(=O)Cc1ccc(N2CCCCC2)c(c1)c3ccccc3	QJD	[6-(piperidin-1-yl)[1,1'-biphenyl]-3-yl]acetic acid
NCCOCCOCCOCCOCCOCCOCCCO	QJE	3-[2-[2-[2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-1-ol
COc1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc34)c2c1	QJF	(4r)-6-chloro-n-(6-methoxyisoquinolin-4-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
C[C@H]1C[C@H](N1C(=O)c2cc(O)nc3ccc(F)cc23)C(O)=O	QJG	(2s,4s)-1-(6-fluoro-2-hydroxyquinoline-4-carbonyl)-4-methylazetidine-2-carboxylic acid
Clc1ccccc1NC(=O)c2cnc3ccc(cn23)C4CCNCC4	QJI	~{n}-(2-chlorophenyl)-6-piperidin-4-yl-imidazo[1,2-a]pyridine-3-carboxamide
NC1=N[C@]2(COC[C@H]2CS1)[C@H]3C[C@@H]3NC(=O)c4ccc(F)cn4	QJJ	n-{(1s,2s)-2-[(4as,7ar)-2-amino-4a,5-dihydro-4h-furo[3,4-d][1,3]thiazin-7a(7h)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide
OC(=O)c1cc(ccc1O)N2[C@H](c3ccc(cc3)[N](=O)=O)C(=C(O)C2=O)C(=O)c4ccc(Cl)cc4	QJK	5-[(2~{r})-3-(4-chlorophenyl)carbonyl-2-(4-nitrophenyl)-4-oxidanyl-5-oxidanylidene-2~{h}-pyrrol-1-yl]-2-oxidanyl-benzoic acid
CN(C)CC(=O)NC[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34	QJL	(4r)-6-chloro-4-{[(n,n-dimethylglycyl)amino]methyl}-n-(isoquinolin-4-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
NC1=N[C@]2(COC[C@H]2CS1)[C@@H]3C[C@H]3NC(=O)c4ccc(F)cn4	QJM	n-{(1r,2r)-2-[(4as,7ar)-2-amino-4a,5-dihydro-4h-furo[3,4-d][1,3]thiazin-7a(7h)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide
CCCCCCCO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)C[C@@H](O)[C@@H]2CO	QJN	(1~{r},2~{s},4~{r},5~{s},6~{r})-6-[(2~{s},3~{r},4~{r},5~{s},6~{r})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol
Nc1ncc(cn1)[S](=O)(=O)N2CC(F)(F)C[C@H]2C(O)=O	QJO	1-(2-aminopyrimidine-5-sulfonyl)-4,4-difluoro-l-proline
C[C@@H]1C[C@H]1CNC(=O)[C@@H]2C[C@H]2[C@]34COC[C@H]3CSC(=N4)N	QJP	(1r,2r)-2-[(4as,7ar)-2-amino-4a,5-dihydro-4h-furo[3,4-d][1,3]thiazin-7a(7h)-yl]-n-{[(1r,2r)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide
Cc1csc(n1)c2c(NC(=O)C3=C(CCCC3)C(O)=O)sc4CC(F)(F)CCc24	QJQ	2-{[(3m)-6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid
Clc1ccc(CC(=O)Nc2cncc3cnccc23)cc1Cl	QJR	2-(3,4-dichlorophenyl)-n-(2,7-naphthyridin-4-yl)acetamide
OC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H]3C[C@@H]3c4ccccc4	QJS	5-fluoranyl-3-[[(1~{s},2~{s})-2-phenylcyclopropyl]carbonylamino]-1~{h}-indole-2-carboxylic acid
CCCCC1CCN(CCCN2C(=O)CCc3ccccc23)CC1	QJT	1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-one
Cc1noc(C[C@H]2CCCN(C2)c3ncnc4[nH]c5cc(F)ccc5c34)n1	QJU	7-fluoro-4-{(3r)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-9h-pyrimido[4,5-b]indole
CCCCNC(=O)[C@@H]1C[C@H]1[C@]23COC[C@H]2CSC(=N3)N	QJV	(1r,2r)-2-[(4as,7ar)-2-amino-4a,5-dihydro-4h-furo[3,4-d][1,3]thiazin-7a(7h)-yl]-n-butylcyclopropane-1-carboxamide
N[C@@H]([C@H](OCc1ccccc1[N+]([O-])=O)C(O)=O)C(O)=O	QJW	(3s)-3-[(2-nitrophenyl)methoxy]-l-aspartic acid
CCN(CC)c1nc2CCCCCc2c(c3ccncc3)c1c4[nH]nnn4	QJX	(3m)-n,n-diethyl-4-(pyridin-4-yl)-3-(1h-tetrazol-5-yl)-6,7,8,9-tetrahydro-5h-cyclohepta[b]pyridin-2-amine
CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2CCO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5nc(NC(C)C)sc5c4	QJY	(3as,4s,7ar)-hexahydro-4h-furo[2,3-b]pyran-4-yl {(2s,3r)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
CSc1nccc(n1)c2ccc3nc(NC(C)=O)sc3c2	QJZ	n-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide
CC(=O)Nc1sc2cc(ccc2n1)c3cnc(Cl)c(N[S](=O)(=O)c4ccc(F)cc4)c3	QK0	n-[6-(6-chloro-5-{[(4-fluorophenyl)sulfonyl]amino}pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]2CCO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5nc(NC(C)C)sc5c4	QK1	(3as,4s,7ar)-hexahydro-4h-furo[2,3-b]pyran-4-yl {(2s,3r)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
Cc1cc(F)c2NC(=O)N(C3CCN(CC3)C4CCOCC4)c2c1	QK2	7-fluoranyl-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1~{h}-benzimidazol-2-one
Clc1ccc2OCC[C@@](CNC(=O)Cn3ccnc3)(C(=O)Nc4cncc5ccccc45)c2c1	QK3	(4r)-6-chloro-4-{[2-(1h-imidazol-1-yl)acetamido]methyl}-n-(isoquinolin-4-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
Cc1n(CC#N)c2ncccc2c1[C@H]3CCCN(C3)c4nccc(n4)c5sc6ccccc6c5	QK5	(3-{(3r)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl}-2-methyl-1h-pyrrolo[2,3-b]pyridin-1-yl)acetonitrile
OC(=O)C[C@@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23	QK6	[(2r)-4-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
C[C@@H]1C[C@H]1COC(C)(C)[C@@H]2C[C@H]2[C@]34CN(C[C@H]3CSC(=N4)N)c5ncccn5	QK7	(4ar,7ar)-7a-[(1r,2r)-2-(2-{[(1r,2r)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
CCOC(=O)N1CCC[C@@H](CC1)N2CCC(CC2)C(=O)NC3(C)CCC3	QK8	ethyl (4~{s})-4-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylate
FC(F)c1ncn2c1Cn3ncnc3c4cc(Br)ccc24	QK9	5-[bis(fluoranyl)methyl]-15-bromanyl-2,4,8,9,11-pentazatetracyclo[11.4.0.0^{2,6}.0^{8,12}]heptadeca-1(13),3,5,9,11,14,16-heptaene
C[C@@H]1C[C@H]1CNC(=O)[C@@H]2C[C@H]2[C@]34CN(C[C@H]3CSC(=N4)N)c5ncccn5	QKA	(1r,2r)-2-[(4ar,7ar)-2-amino-6-(pyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4h)-yl]-n-{[(1r,2r)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide
Fc1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc34)c2c1	QKB	(4r)-6-chloro-n-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
C[S](=O)(=O)[C@@H]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23	QKC	7-fluoro-4-[(3r)-3-(methanesulfonyl)piperidin-1-yl]-9h-pyrimido[4,5-b]indole
CCOC(=O)N1CCS[C@@H](CC1)c2sccc2	QKD	ethyl (7s)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3oc(Cl)cc3	QKE	(2~{s})-1-[(2~{r})-2-azanyl-3-phenyl-propanoyl]-~{n}-[(5-chloranylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
Cc1onc(c1COc2ccc(cn2)C(=O)N3CC[S](=O)(=O)CC3)c4ccc(C)nc4	QKF	[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone
COc1ccc2c(c1)n(CCCC(N)=O)c3c(C)nccc23	QKG	4-(7-methoxy-1-methyl-9h-beta-carbolin-9-yl)butanamide
COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](OC)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]8[C@H](O)[C@@H](OC)[C@H](O[C@@H]8CO)O[C@H]1[C@H](O)[C@H]2OC)[C@H](OC)[C@H]7OC)[C@H](O)[C@H]6OC	QKH	methyl-cyclo-hepta-amylose
O[C@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3	QKI	(2s)-2-(3,4-dichlorophenyl)-2-hydroxy-n-(isoquinolin-4-yl)acetamide
CCc1nc(N)nc(N)c1OCCCOc2cccc(CCC(O)=O)c2	QKJ	3-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
NC(=N)NNC(=O)Nc1c(F)cc(cc1F)[S](=O)(=O)Nc2scnc2C(O)=O	QKK	5-[[4-(carbamimidamidocarbamoylamino)-3,5-bis(fluoranyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
OC(=O)[C@H]1Cc2ccccc2[C@@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3	QKL	(1r,2s)-1-[4-(cyclopropylcarbamamido)benzamido]-2,3-dihydro-1h-indene-2-carboxylic acid
C[C@@H](c1scc(n1)c2ccc(cc2)C#N)[C@](O)(Cn3cncn3)c4cc(F)ccc4F	QKM	4-{2-[(2r,3r)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1h-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile
N[S](=O)(=O)c1ccc(NC(=S)N[C@@H]2CCN(C2)c3cccc(n3)[N+]([O-])=O)cc1	QKO	1-[(3~{r})-1-(6-nitropyridin-2-yl)pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)thiourea
COc1cc(OC)c2C(=O)C=C(Oc2c1)c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3	QKP	2-{4-[(2r)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl}-5,7-dimethoxy-4h-1-benzopyran-4-one
COc1ccc(cc1)c2cncc3ccc(nc23)C(=O)NCCCn4ccnc4	QKQ	~{n}-(3-imidazol-1-ylpropyl)-8-(4-methoxyphenyl)-1,6-naphthyridine-2-carboxamide
FC(F)(C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3	QKR	2-(3,4-dichlorophenyl)-2,2-difluoro-n-(isoquinolin-4-yl)acetamide
O=C(Nc1ccccc1)OC[C@H](CN2CCCCC2)OC(=O)Nc3ccccc3	QKT	diperodon (s-enantiomer)
OCc1cccc(c1)c2cccc(c2)C(O)=O	QKU	3-[3-(hydroxymethyl)phenyl]benzoic acid
OCN1CCC2(CC1)OCc3cc(Br)ccc3O2	QKV	(6-bromo-1'h,4h-spiro[1,3-benzodioxine-2,4'-piperidin]-1'-yl)methanol
Clc1ccc(COC(=O)c2cccnc2)cc1	QKW	(4-chlorophenyl)methyl pyridine-3-carboxylate
OC(=O)[C@H]1Cc2ccccc2[C@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3	QKX	(1s,2s)-1-[4-(cyclopropylcarbamamido)benzamido]-2,3-dihydro-1h-indene-2-carboxylic acid
CN1C(=N[C@@](CCC2CCCCC2)(C1=O)c3ccccc3)N	QKY	(5r)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-phenyl-3,5-dihydro-4h-imidazol-4-one
Clc1ccc(CC(=O)Nc2ncccn2)cc1	QKZ	2-(4-chlorophenyl)-~{n}-pyrimidin-2-yl-ethanamide
CN(CCS)C(=O)c1cccc(C=O)c1	QL0	3-methanoyl-~{n}-methyl-~{n}-(2-sulfanylethyl)benzamide
COc1ccc(cc1)[C@]2(N=C(N)N(C)C2=O)C34CC5CC(CC(C5)C3)C4	QL1	(5r)-2-amino-5-(4-methoxyphenyl)-3-methyl-5-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]-3,5-dihydro-4h-imidazol-4-one
CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N	QL2	6-[(3,5-difluorophenyl)amino]-9-ethyl-9h-purine-2-carbonitrile
CC(=O)Nc1ccc(cn1)N(Cc2cccc(Cl)c2)C(=O)Cc3cncc4ccccc34	QL3	n-(6-acetamidopyridin-3-yl)-n-[(3-chlorophenyl)methyl]-2-(isoquinolin-4-yl)acetamide
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CCC(O)=O)COc2ccccc2)c1O	QL4	(4s)-4-[(e)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-5-phenoxypentanoic acid
Cc1ccc(C)c(OC(=O)c2ccncc2)c1	QL5	(2,5-dimethylphenyl) pyridine-4-carboxylate
OC(=O)c1[nH]c2ccccc2c1CNC(=O)c3ccc(NC(=O)NC4CC4)cc3	QL6	3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1h-indole-2-carboxylic acid
CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2C1=O)N5CCOCC5	QL7	n-{2-[(2r)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1h-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCC#Cc4ccc(OCCCc5sc(nc5C(O)=O)N6CCc7cccc(C(=O)Nc8sc9ccccc9n8)c7C6)cc4)C(C)(C)C)cc2	QL8	2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1~{h}-isoquinolin-2-yl]-5-[3-[4-[3-[2-[2-[2-[2-[2-[3-[[(2~{s})-3,3-dimethyl-1-[(2~{s},4~{r})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
CN(CCS)C(=O)c1ccc(C=O)c(Br)c1	QL9	3-bromanyl-4-methanoyl-~{n}-methyl-~{n}-(2-sulfanylethyl)benzamide
OC1=C(Nc2ccc(F)cc2)C(=O)c3ccccc3C1=O	QLA	2-[(4-fluorophenyl)amino]-3-hydroxynaphthalene-1,4-dione
CCCCCCCCOCCOCCOCCO	QLB	2-[2-(2-octoxyethoxy)ethoxy]ethanol
COCCO[C@@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3	QLC	(2r)-2-(3,4-dichlorophenyl)-n-(isoquinolin-4-yl)-2-(2-methoxyethoxy)acetamide
CCOC(=O)[C@H]1CCCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2n3cnnn3)c4[nH]cc(n4)c5ccc(NC(=O)OC)cc5N1	QLD	ethyl (2r,7s)-7-({(2e)-3-[5-chloro-2-(1h-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCN(C)C)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C	QLE	[(3r,4s,5s,7r,9e,11r,12r)-12-ethyl-3,5,7,11-tetramethyl-2,8-bis(oxidanylidene)-1-oxacyclododec-9-en-4-yl] 3-(dimethylamino)propanoate
OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3cnc4NCCCc4c3	QLF	(1s,2s)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1h-indene-2-carboxylic acid
CC(C)\C=C/1N=C(N(CC(O)=O)C/1=O)C(=N)CCC(N)=O	QLG	[(4z)-2-[(1z)-4-amino-4-oxobutanimidoyl]-4-(2-methylpropylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
N[C@@H]1C[C@@H](CN(C1)c2ccc(C#N)c3ncccc23)C(F)(F)F	QLH	5-[(3~{r},5~{s})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
N[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O	QLI	(5s,6s)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid
CCOC(=O)[C@H]1CCCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2n3cnnn3)c4cc(ccn4)c5ccc(NC(=O)OC)cc5N1	QLJ	ethyl (2r,7s)-7-({(2e)-3-[5-chloro-2-(1h-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1h-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate
CSc1cnc(SCc2n[nH]c3cccc(OCc4ccccc4)c23)nc1O	QLL	2-({[4-(benzyloxy)-1h-indazol-3-yl]methyl}sulfanyl)-5-(methylsulfanyl)pyrimidin-4-ol
COC(=O)Nc1ccc2c(N[C@H](CCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]c2cn5)C(=O)OC)c1	QLM	methyl (2r,7s)-7-({(2e)-3-[5-chloro-2-(1h-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1h-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate
OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2\C=C\c4ccc(cc4)C#C	QLN	3-[2-[(~{e})-2-(4-ethynylphenyl)ethenyl]-4-oxidanylidene-quinazolin-3-yl]benzoic acid
CNC(=O)C[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34	QLO	(4s)-6-chloro-n-(isoquinolin-4-yl)-4-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2h-1-benzopyran-4-carboxamide
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCC(N)=O)C(O)=O)c1O	QLP	n~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-l-glutamine
Cc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc4ncccc34)C(=O)N[C@@H](CC5CCNCC5)C(=O)N6CCN(CC6)c7ccncc7)cc8c[nH]nc18	QLQ	~{n}-[(2~{r})-3-(7-methyl-2~{h}-indazol-5-yl)-1-oxidanylidene-1-[[(2~{s})-1-oxidanylidene-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxidanylidene-spiro[1~{h}-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
CC[C@@H](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2	QLR	6-methyl-5-[(3r)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine
COC(=O)Nc1ccc2c(N[C@H](CCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]c2cn5)C(F)(F)F)c1	QLS	methyl [(2r,7s)-7-({(2e)-3-[5-chloro-2-(1h-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1h-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate
CC[Sn](Br)(CC)CC	QLT	triethyltin bromide
OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3cnc4NCCCc4c3	QLU	(1r,2r)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1h-indene-2-carboxylic acid
COc1ncc(N[S](C)(=O)=O)cc1/C=C/C2CCC(F)(F)CC2	QLV	n-{5-[(e)-2-(4,4-difluorocyclohexyl)ethenyl]-6-methoxypyridin-3-yl}methanesulfonamide
CN(C)c1cc[n+](Cc2ccc(CCc3ccccc3)cc2)cc1	QLW	n,n-dimethyl-1-[[4-(2-phenylethyl)phenyl]methyl]pyridin-1-ium-4-amine
CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CC(=O)NCCOCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c4c(C)c(C)sc4n5c(C)nnc25)c6ccc(cc6)c7scnc7C)c8onc(C)c8	QLX	(2~{s},4~{r})-~{n}-[(1~{s})-3-[2-[2-[2-[2-[2-[(9~{s})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{r})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CCCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC	QLZ	5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-propylpyrimidine-2,4-diamine
OC(=O)Cc1cccnc1C(O)=O	QM1	3-(carboxymethyl)pyridine-2-carboxylic acid
OC(=O)CSc1ncnc2cc(sc12)c3ccc(cc3)C4CC4	QM2	2-[6-(4-cyclopropylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
Clc1ccc2OCC[C@]3(CC(=O)N(C3=O)c4cncc5ccccc45)c2c1	QM3	(1'p,3's)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-pyrrolidine]-2',5'-dione
OC(=O)CCc1ccc2c(ccc3cc(ccc23)C(=O)N4CCN[C@H]([C@H]4C(O)=O)C(O)=O)c1	QM4	(2s,3r)-1-[7-(2-carboxyethyl)phenanthrene-2-carbonyl]piperazine-2,3-dicarboxylic acid
COc1ccc(NNc2ccc(CO[C@@H]([C@H](N)C(O)=O)C(O)=O)cc2)cc1	QM5	(2~{s},3~{s})-2-azanyl-3-[[4-[2-(4-methoxyphenyl)hydrazinyl]phenyl]methoxy]butanedioic acid
OC(=O)c1oc2ccccc2c1CNC(=O)c3ccc(NC(=O)NC4CC4)cc3	QM6	3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1-benzofuran-2-carboxylic acid
CCC[C@@H](CO)NC(=O)c1ccc(OCc2c(C)onc2c3ccc(C)nc3)nc1	QM7	6-[[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy]-~{n}-[(2~{s})-1-oxidanylpentan-2-yl]pyridine-3-carboxamide
N[C@@H](CCCCS)C(O)=O	QM8	6-sulfanyl-l-norleucine
N[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34	QM9	(4s)-4-amino-6-chloro-n-(isoquinolin-4-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
COc1ccc2c(ccc(O)c2C=O)c1	QMA	2-hydroxy-6-methoxynaphthalene-1-carbaldehyde
N[C@@H](CCCS)C(O)=O	QMB	5-mercapto-norvaline
O[C@H](CO[P](O)(=O)OC(=C)C(O)=O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13	QMD	2-[oxidanyl-[(2~{r},3~{s},4~{s})-2,3,4-tris(oxidanyl)-5-[2,4,8-tris(oxidanylidene)-1,9-dihydropyrimido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxyprop-2-enoic acid
C1CC[C@@H](NC1)c2[nH]c3ccccc3c2	QME	2-[(2~{r})-piperidin-2-yl]-1~{h}-indole
OC(=O)c1sc2ccccc2c1CNC(=O)c3ccc(NC(=O)NC4CC4)cc3	QMF	3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1-benzothiophene-2-carboxylic acid
CC(=O)c1cc(c2ncccn12)c3cc(ccc3C)C(=O)NC4CC4	QMG	3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-n-cyclopropyl-4-methylbenzamide
CCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(O)=O	QMH	(2~{s})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid
Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(Br)cc2Cl)c1C	QMI	4-bromo-2,6-dichloro-n-(1,3,5-trimethyl-1h-pyrazol-4-yl)benzenesulfonamide
CCOC(=O)c1ncn2c3ccc(OC)cc3C(=O)N4CCC[C@H]4c12	QMJ	ethyl (7~{s})-15-methoxy-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CC(=O)NCCc1cn(nn1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	QMK	~{n}-[2-[1-[(2~{r},3~{r},4~{s},5~{r})-3,4-bis(oxidanyl)-5-[[tris(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]oxolan-2-yl]-1,2,3-triazol-4-yl]ethyl]ethanamide
CCC(=O)N(C(=O)[C@@H]1COc2ccc(Cl)cc12)c3cncc4ccccc34	QML	(3s)-5-chloro-n-(isoquinolin-4-yl)-n-propanoyl-2,3-dihydro-1-benzofuran-3-carboxamide
CN(C)C(=O)CC[C@H](N)C(O)=O	QMM	n,n-dimethyl-l-glutamine
CCOC(=O)c1[nH]cc2[C@H](c3cccc(Oc4[nH]c5ccccc5n4)c3)C6=C(CCCC6=O)Nc12	QMN	ethyl (9s)-9-[3-(1h-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2h-pyrrolo[3,4-b]quinoline-3-carboxylate
CC(C)NC(=O)Nc1ccc(cc1)C(=O)N[C@@H]2[C@@H](Cc3c(O)cccc23)C(O)=O	QMO	(1r,2r)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1h-indene-2-carboxylic acid
C[P](O)(=O)OC1CCCCC1	QMP	cyclohexyl methylphosphonate
CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(Cn4cnc5c(N)ncnc45)cc3)cc2)cc1	QMQ	1-(4-(4-(4-((6-amino-9h-purin-9-yl)methyl)phenyl)butyl)benzyl)-4-(dimethylamino)pyridinium
C1NC[C@@H]2C[C@H]1c3cc4nccnc4cc23	QMR	varenicline
C[S](=O)(=O)Nc1cccc2cccnc12	QMS	n-(quinolin-8-yl)methanesulfonamide
Nc1nnc(cc1N2CCC[C@H](C2)Oc3ccccc3)c4ccccc4O	QMT	2-[6-azanyl-5-[(3~{r})-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol
CC(C)(C)OC(=O)c1ncn2c3cccc(Br)c3C(=O)N4CCC[C@H]4c12	QMU	bretazenil
OCCn1cnc(c2ccc(F)c(Cl)c2)c1c3ccc4ncc(C#N)n4n3	QMV	6-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1h-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
Nc1nnc(cc1N2CCC(O)CC2)c3ccccc3O	QMW	1-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-ol
Cn1ccc(CNC[C@]2(CCOc3ccc(Cl)cc23)C(=O)Nc4cncc5ccccc45)n1	QMX	(4r)-6-chloro-n-(isoquinolin-4-yl)-4-({[(1-methyl-1h-pyrazol-3-yl)methyl]amino}methyl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
Cc1cccc(n1)c2ncn(CC(F)F)c2c3ccc4nccn4c3	QMY	6-[1-(2,2-difluoroethyl)-4-(6-methylpyridin-2-yl)-1h-imidazol-5-yl]imidazo[1,2-a]pyridine
COc1cc(cc(OC)c1OC)C(=O)N2CCC[C@@H](C2)c3ccnc4ncnn34	QMZ	[(3~{s})-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CC(C)NC(=O)Nc1ccc(cc1)C(=O)N[C@H]2[C@H](Cc3c(O)cccc23)C(O)=O	QN0	(1s,2s)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1h-indene-2-carboxylic acid
NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[C@H]3CNC[C@@H]3N(Cc4ccc(cc4)C(F)(F)F)[S](=O)(=O)c5ccc(cc5)C(N)=O	QN1	4,4'-[(3s,4s)-pyrrolidine-3,4-diylbis({[4-(trifluoromethyl)benzyl]imino}sulfonyl)]dibenzamide
Ic1ccc(CN([C@H]2CNC[C@@H]2N(Cc3ccc(I)cc3)[S](=O)(=O)c4ccccc4)[S](=O)(=O)c5ccccc5)cc1	QN2	n,n'-(3s,4s)-pyrrolidine-3,4-diylbis[n-(4-iodobenzyl)benzenesulfonamide]
Clc1ccccc1[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5ccccc5Cl	QN3	n,n'-(3s,4s)-pyrrolidine-3,4-diylbis(n-benzyl-2-chlorobenzenesulfonamide)
Cc1ccc(NC(=O)CN2N=CC=C(Cl)C2=O)cc1[S](N)(=O)=O	QN4	2-(5-chloro-6-oxopyridazin-1(6h)-yl)-n-(4-methyl-3-sulfamoylphenyl)acetamide
Cc1[nH]c2ccccc2c1CC(O)=O	QN5	2-(2-methyl-1~{h}-indol-3-yl)ethanoic acid
CC(C)Cc1c2CCCCCc2nc(c3ccccc3)c1c4[nH]nnn4	QN6	(3m)-4-(2-methylpropyl)-2-phenyl-3-(1h-tetrazol-5-yl)-6,7,8,9-tetrahydro-5h-cyclohepta[b]pyridine
COc1cccc(c1F)c2cccc(c2)[C@]3(N=C(N)N4CC(F)(F)CN=C34)c5ccncc5	QN7	(8s)-3,3-difluoro-8-(2'-fluoro-3'-methoxybiphenyl-3-yl)-8-pyridin-4-yl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
C[C@H]1N2CCC(CC2)C1=O	QN8	(2~{r})-2-methyl-1-azabicyclo[2.2.2]octan-3-one
OCCCN1CCN(CC1)C(=O)C[C@]2(CCOc3ccc(Cl)cc23)C(=O)Nc4cncc5ccccc45	QN9	(4s)-6-chloro-4-{2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl}-n-(isoquinolin-4-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
OC(=O)c1c(F)ccc2[C@H]3C[C@H]3[B-](O)(O)Oc12	QNA	(1~{a}~{r},7~{b}~{s})-5-fluoranyl-2,2-bis(oxidanyl)-1~{a},7~{b}-dihydro-1~{h}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
OC(C(=O)O[C@H]1CN2CCC1CC2)(c3ccccc3)c4ccccc4	QNB	(3r)-1-azabicyclo[2.2.2]oct-3-yl hydroxy(diphenyl)acetate
OC(=O)c1ccc2ccccc2n1	QNC	quinoline-2-carboxylic acid
OC(=O)c1ccc2ccccc2n1	QND	quinaldic acid
COc1cc(NC2CN(CCCF)C2)ccc1[C@H]3N(CC4(F)CC4)[C@H](C)Cc5c3ccc6n[nH]cc56	QNE	~{n}-[4-[(6~{s},8~{r})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxy-phenyl]-1-(3-fluoranylpropyl)azetidin-3-amine
OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc4NC(=O)COc4c3	QNF	(1r,2r)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2h-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1h-indene-2-carboxylic acid
CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn3nc(c4[C@H]5C[C@H]5C(F)(F)c34)C(F)(F)F)c6ccc(Cl)c7c(N[S](C)(=O)=O)nn(CC(F)(F)F)c67)[S](C)(=O)=O	QNG	lenacapavir
CCCN1CC(C1)Nc2ccc(nc2)[C@H]3N(CC(F)(F)F)[C@H](C)Cc4c3ccc5[nH]ncc45	QNH	6-[(6~{s},8~{r})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{n}-(1-propylazetidin-3-yl)pyridin-3-amine
C1CN(CC2(C1)CCNCC2)c3ncnc4[nH]cnc34	QNI	6-(2,9-diazaspiro[5.5]undecan-2-yl)-9h-purine
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	QNJ	(3beta,5beta,14beta,17alpha)-cholestan-3-ol
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@H](N1CC4(F)CC4)c5ccc(NC6CN(CCCF)C6)cn5	QNK	6-[(6~{s},8~{r})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{n}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine
CC(C)COc1cc(C=O)nc2c(NC(C)=O)cccc12	QNL	~{n}-[2-methanoyl-4-(2-methylpropoxy)quinolin-8-yl]ethanamide
CN1C(=C(C(=O)NCC(O)=O)C(=O)c2ccccc12)O	QNM	2-[(1-methyl-2-oxidanyl-4-oxidanylidene-quinolin-3-yl)carbonylamino]ethanoic acid
C[C@@H]1N2CCC(CC2)C1=O	QNN	(2~{s})-2-methyl-1-azabicyclo[2.2.2]octan-3-one
CCCCCCCCCc1cc(O)c2ccccc2[n+]1[O-]	QNO	2-nonyl-4-hydroxyquinoline n-oxide
CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC)CO[P](O)(O)=O	QNP	(2s)-1-(nonanoyloxy)-3-(phosphonooxy)propan-2-yl tetradecanoate
Cc1ccc(O)c(O)c1SC[C@H](N)C(O)=O	QNQ	4-methylcatechol cysteine
Nc1nc2[nH]ccc2c3ccccc13	QNR	3~{h}-pyrrolo[2,3-c]isoquinolin-5-amine
COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4occc4)cc3Cl	QNS	n-[3-chloranyl-4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]furan-2-carboxamide
Cc1cc(SC[C@H](N)C(O)=O)c(C)c(O)c1O	QNT	3,6-dimethylcatechol cysteine
Clc1ccc2CNC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1	QNU	(4s)-6-chloro-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc4NC(=O)COc4c3	QNV	(1s,2s)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2h-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1h-indene-2-carboxylic acid
Cc1ccc(SC[C@H](N)C(O)=O)c(O)c1O	QNW	3-methylcatechol cysteine
Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CO[P](O)(O)=O)Cc2c[nH]cn2)c1O	QNX	[(2~{s})-3-(1~{h}-imidazol-4-yl)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propyl] dihydrogen phosphate
C[C@@H](OC(O)(O)C[C@H](N)C(O)=O)[C@H](N)C(O)=O	QNY	o-[(3s)-3-amino-3-carboxy-1,1-dihydroxypropyl]-l-threonine
OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2/C=C/c4ccc(cc4)C#N	QNZ	(e)-3-(2-(4-cyanostyryl)-4-oxoquinazolin-3(4h)-yl)benzoic acid
CO[C@]1(CCOc2cc(Cl)c(Cl)cc12)C(=O)Nc3cncc4ccccc34	QO0	(4s)-6,7-dichloro-n-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2h-1-benzopyran-4-carboxamide
C[S](=O)(=O)NCC#Cc1ccc(cc1)N2[C@@H]([C@@H](CC[C@H](O)c3ccc(F)cc3)C2=O)c4ccc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)cc4	QO1	4-[(2s,3r)-3-[(3s)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-{3-[(methylsulfonyl)amino]prop-1-yn-1-yl}phenyl)-4-oxoazetidin-2-yl]phenyl beta-d-glucopyranosiduronic acid
Cc1cc(O)c(O)c(SC[C@H](N)C(O)=O)c1C	QO2	4,5-dimethylcatechol cysteine
OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NCC4CC4)nc3	QO3	(1r,2r)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1h-indene-2-carboxylic acid
C[C@@H](COCCC(=O)N1CCN(CC1)c2ncc(cn2)C(F)(F)F)NC3=C(C(=O)NN=C3)C(F)(F)F	QO4	5-{[(2s)-1-(3-oxo-3-{4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propoxy)propan-2-yl]amino}-4-(trifluoromethyl)pyridazin-3(2h)-one
Cc1cc(C)c(SC[C@H](N)C(O)=O)c(O)c1O	QO5	3,5-dimethylcatechol cysteine
CC(=O)Nc1ccc2CCCc2c1	QO6	n-(2,3-dihydro-1h-inden-5-yl)acetamide
Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(cc12)C(=O)NOCCO	QO7	5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-n-(2-hydroxyethoxy)-1-methyl-1h-benzimidazole-6-carboxamide
Cc1cc(SC[C@H](N)C(O)O)c(O)c(O)c1C	QO8	3,4-dimethylcatechol cysteine
CC1=CN([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(O[S](=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)C(=O)NC1=O	QO9	1-[(5r,6r,8r,9r)-4-amino-9-{[tert-butyl(dimethyl)silyl]oxy}-6-({[tert-butyl(dimethyl)silyl]oxy}methyl)-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4(1h,3h)-dione
OC[C@@H](O)CNC(=O)c1ccncc1Nc2ccc(I)cc2F	QOA	n-[(2s)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide
C[C@@H](O)[C@H](NC(=O)CCCCc1ccccc1)C(=O)N[C@H]2C[C@@H](O)CCNC(=O)CC[C@H](C)NC2=O	QOB	~{n}-[(2~{s},3~{r})-1-[[(5~{s},8~{s},10~{s})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-5-phenyl-pentanamide
Clc1ccc(cc1Cl)[C@H]2CCCN(C2=O)c3cncc4ccccc34	QOC	(3r)-3-(3,4-dichlorophenyl)-1-(isoquinolin-4-yl)piperidin-2-one
CCCCCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCC(C)C	QOD	(3r)-n-[(2s,3r)-1-(alpha-d-galactopyranosyloxy)-3-hydroxy-15-methylhexadecan-2-yl]-3-hydroxyheptadecanamide
C[C@@H](O)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@H]2C[C@@H](O)CCNC(=O)CC[C@H](C)NC2=O	QOE	(2~{s},3~{r})-~{n}-[(5~{s},8~{s},10~{s})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-2-(3-phenylpropanoylamino)butanamide
OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NCC4CC4)nc3	QOF	(1s,2s)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1h-indene-2-carboxylic acid
CC(C)NC(=O)Nc1sc(nn1)[S](N)(=O)=O	QOG	5-{[(propan-2-yl)carbamoyl]amino}-1,3,4-thiadiazole-2-sulfonamide
CC(C)CCCCCCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1C[C@@H](O)CCNC(=O)CC[C@H](C)NC1=O	QOH	11-methyl-~{n}-[(2~{s},3~{r})-1-[[(5~{s},8~{s},10~{s})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]dodecanamide
Oc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1	QOI	1,3,8-tris(oxidanyl)anthracene-9,10-dione
Nc1c2CCCc2[n+](CCCCCCCCCC[n+]3c4CCCc4c(N)c5ccccc35)c6ccccc16	QOJ	4,4'-(decane-1,10-diyl)bis(9-amino-2,3-dihydro-1h-cyclopenta[b]quinolin-4-ium)
COCCOCn1cnc2N(C)C(=O)N(C)C(=O)c12	QOK	7-(2-methoxyethoxymethyl)-1,3-dimethyl-purine-2,6-dione
Nc1cccc2c(OCC(CO)CO)cc(nc12)C(O)=O	QOL	8-azanyl-4-[2-(hydroxymethyl)-3-oxidanyl-propoxy]quinoline-2-carbaldehyde
CN1C(=O)C(=C2N(C(=O)N(C3CC3)C(=O)C2=C1Nc4ccc(I)cc4F)c5cccc(NC(C)=O)c5)C	QOM	trametinib
ClCC(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3	QON	n-[1-(2-chloroacetyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CC[S](=O)(=O)N1CCN(CC1)c2cc(Cl)cc(CC(=O)Nc3cncc4ccccc34)c2	QOO	2-{3-chloro-5-[4-(ethanesulfonyl)piperazin-1-yl]phenyl}-n-(isoquinolin-4-yl)acetamide
C[C@@H](NC(=O)c1ncnc(N)c1Cl)c2sc(cn2)C(=O)Nc3cc(c(Cl)cn3)C(F)(F)F	QOP	6-amino-5-chloro-n-[(1r)-1-(5-{[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl}-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide
Cc1cc(CN2CCC[C@@H](C2)c3cc(nc4ncnn34)C(F)F)cc(Cl)n1	QOQ	5-[bis(fluoranyl)methyl]-7-[(3~{s})-1-[(2-chloranyl-6-methyl-pyridin-4-yl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3cnc(NC4CCOCC4)cn3	QOR	(1r,2r)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1h-indene-2-carboxylic acid
CC1=CNC(=O)C(=N1)C	QOS	3,5-dimethylpyrazin-2(1h)-one
COc1cc(O)c2C(=O)c3c(OC)cccc3C(=O)c2c1	QOT	3,8-dimethoxy-1-oxidanyl-anthracene-9,10-dione
COCC[C@]1(CCNc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34	QOU	(4s)-6-chloro-n-(isoquinolin-4-yl)-4-(2-methoxyethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
COc1ccc(Cl)cc1[S](=O)(=O)Nc2cccn3nc(C)nc23	QOV	5-chloro-2-methoxy-n-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide
[O-][n+]1cccc2ccccc12	QOX	1-oxo-1lambda~5~-quinoline
COc1ccc(Cl)cc1[S](=O)(=O)Nc2cccn3ncnc23	QOY	5-chloro-2-methoxy-n-([1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide
N[S](=O)(=O)c1ccc(NC(=O)CN2CCN(CC2)C(c3ccccc3)c4ccccc4)cc1	QOZ	2-[4-(diphenylmethyl)piperazin-1-yl]-~{n}-(4-sulfamoylphenyl)ethanamide
C[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc3cncc4ccccc34	QP0	(3r,4r)-6-chloro-n-(isoquinolin-4-yl)-3-methyl-3,4-dihydro-2h-1-benzopyran-4-carboxamide
CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SCCOC)nc3c4ccc(F)cc4)c1	QP1	n-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1h-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide
C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@@H]2CN[C@H](CNC(N)(O)O)C2)[C@@H]1C)C(O)=O)C(O)=O	QP2	(4r,5s)-3-{[(3s,5s)-5-({[amino(dihydroxy)methyl]amino}methyl)pyrrolidin-3-yl]sulfanyl}-5-[(1s,2r)-1-carboxy-2-hydroxypropyl]-4-methyl-4,5-dihydro-1h-pyrrole-2-carboxylic acid
COc1cc(OC)c2C(=O)c3c(O)cccc3C(=O)c2c1	QP3	1,3-dimethoxy-8-oxidanyl-anthracene-9,10-dione
COCCCc1[nH]c(c2ccnc3N=C(Cc23)c4ccccc4)c(n1)c5ccc(F)cc5	QP4	4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1h-imidazol-5-yl]-2-phenyl-3h-pyrrolo[2,3-b]pyridine
CO[C@]1(CCOc2c(F)cc(F)cc12)C(=O)Nc3cncc4ccccc34	QP6	(4s)-6,8-difluoro-n-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2h-1-benzopyran-4-carboxamide
OCCCc1[nH]c(c2ccnc3[nH]c(cc23)c4ccccc4)c(n1)c5ccc(F)cc5	QP7	3-[4-(4-fluorophenyl)-5-(2-phenyl-1h-pyrrolo[2,3-b]pyridin-4-yl)-1h-imidazol-2-yl]propan-1-ol
CC(C)(C)OC(=O)N1CCN(CC1)c2cc(nnc2N)c3ccccc3O	QP8	 tert-butyl 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate
OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3cnc(NC4CCOCC4)cn3	QP9	(1s,2s)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1h-indene-2-carboxylic acid
C[C@](O[P](O)(O)=O)(SC[C@H](N)C(O)=O)C(O)=O	QPA	s-[(1s)-1-carboxy-1-(phosphonooxy)ethyl]-l-cysteine
COC(=O)\C(C)=C/c1ccc(O)cc1	QPB	methyl (~{z})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoate
CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(ncc2C(N)=O)c3ccccc3)cc1	QPC	4-[(4-{2-[(2,2-dimethylpropyl)amino]-2-oxoethyl}phenyl)amino]-2-phenylpyrimidine-5-carboxamide
NC(=O)[C@H](NNC(=O)c1c[nH]c2ccccc12)c3ccccc3	QPD	(2r)-2-[2-(1h-indole-3-carbonyl)hydrazinyl]-2-phenylacetamide
COC(=O)\C(C)=C/c1ccccc1	QPE	methyl (~{z})-2-methyl-3-phenyl-prop-2-enoate
COc1cc(O)cc2C(=O)c3cccc(O)c3C(=O)c12	QPF	1-methoxy-3,8-bis(oxidanyl)anthracene-9,10-dione
OC(=O)[C@H](Cc1ccccc1)NC=O	QPH	n-formyl-l-phenylalanine
Oc1cc(O)c2ccccc2c1	QPI	naphthalene-1,3-diol
OCC[C@H](O[P](O)(O)=O)[C@H](O)CO[P](O)(O)=O	QPJ	2-deoxy-3,5-di-o-phosphono-d-erythro-pentitol
Oc1c(F)ccc(Cl)c1F	QPK	3-chloranyl-2,6-bis(fluoranyl)phenol
OCc1[nH]c2ccc(cc2n1)C(=O)N[C@@H]3[C@@H](Cc4c(O)cccc34)C(O)=O	QPL	(1r,2r)-4-hydroxy-1-{[2-(hydroxymethyl)-1h-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1h-indene-2-carboxylic acid
CC1(C)CC(N)CC(C)(C)N1[O-]	QPM	4-amino-2,2,6,6-tetramethylpiperidin-1-ol
CCC(=O)N1CCc2n(ncc2C1)c3cccc(F)c3	QPN	1-[1-(3-fluorophenyl)-6,7-dihydro-4~{h}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
COc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1	QPO	3-methoxy-1,8-bis(oxidanyl)anthracene-9,10-dione
Cc1[nH]nc(Nc2nc(nc3ccccc23)c4ccccc4)c1	QPP	n-(5-methyl-1h-pyrazol-3-yl)-2-phenylquinazolin-4-amine
CO[C@]1(CCOc2cc(F)c(Cl)cc12)C(=O)Nc3cncc4ccccc34	QPQ	(4s)-6-chloro-7-fluoro-n-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2h-1-benzopyran-4-carboxamide
Cn1cc(C(C)=O)c2ccccc12	QPR	1-(1-methylindol-3-yl)ethanone
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4C=C(CO)[C@@H](O)[C@H](O)[C@H]4O	QPS	beta-acarbose
N|[Pt]1(|N)OC(=O)C2(CCC2)C(=O)O1	QPT	carboplatin
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)CO[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]3[C@H](O)[C@H](C)[C@@H](O)[C@H](O)[C@H]3O	QPU	1,5-anhydro-4-o-(4,6-dideoxy-4-{[(1s,2s,3s,4r,5s,6r)-2,3,4,6-tetrahydroxy-5-methylcyclohexyl]amino}-alpha-d-glucopyranosyl)-d-glucitol
CCCNC(=O)C1(CCC1)c2ccc(NC(=O)c3cccc(Cl)c3)cc2	QPV	3-chloro-n-{4-[1-(propylcarbamoyl)cyclobutyl]phenyl}benzamide
CCCN(C[C@@H]1CCOC1)C(=O)c2cc(OC)c3oc(NCc4cccc(Cl)c4)nc3c2	QPW	2-[(3-chlorophenyl)methylamino]-7-methoxy-~{n}-[[(3~{s})-oxolan-3-yl]methyl]-~{n}-propyl-1,3-benzoxazole-5-carboxamide
OCc1[nH]c2ccc(cc2n1)C(=O)N[C@H]3[C@H](Cc4c(O)cccc34)C(O)=O	QPX	(1s,2s)-4-hydroxy-1-{[2-(hydroxymethyl)-1h-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1h-indene-2-carboxylic acid
Nc1ncnc2n(CCNC(=O)C3=C(O)C(=O)NC(=N3)[C@@H]4CCCN4C(=O)OCc5ccccc5)cnc12	QPY	benzyl (2s)-2-(4-{[2-(6-amino-9h-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)pyrrolidine-1-carboxylate
CN1C(=O)C=C(C)c2cc(ccc12)[S](=O)(=O)NCc3ccccc3	QPZ	1,4-dimethyl-2-oxidanylidene-~{n}-(phenylmethyl)quinoline-6-sulfonamide
CN(CCS)[S](=O)(=O)c1ccc(C=O)cc1	QQ0	4-methanoyl-~{n}-methyl-~{n}-(2-sulfanylethyl)benzenesulfonamide
Nc1ncnc2sc(nc12)c3n(CC4CCCCC4)cnc3c5ccccc5	QQ1	2-[3-(cyclohexylmethyl)-5-phenyl-imidazol-4-yl]-[1,3]thiazolo[4,5-e]pyrimidin-7-amine
CN(C)C[C@@H](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3cc(C)ccc3Cl)cc1	QQ2	[(2-chloro-5-methylphenyl){6-[(4-{[(2r)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino]acetonitrile
CCC[C@H](CC(O)=O)N1C(=O)c2c(C)nc3ccccc3c2C1=O	QQ3	(3r)-3-(4-methyl-1,3-dioxo-1,3-dihydro-2h-pyrrolo[3,4-c]quinolin-2-yl)hexanoic acid
C[C@H](C[C@@H](C[C@H](C[C@@H](C[C@@H](CCN1CCCC1=O)N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=O)N6CCCC6=O	QQ4	hexa vinylpyrrolidone k15
COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N4CC[C@@H](O)[C@H](C)C4	QQ5	[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-[(3~{r},4~{r})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone
Clc1ccc2SCC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1	QQ6	(4r)-6-chloro-n-(isoquinolin-4-yl)-3,4-dihydro-2h-1-benzothiopyran-4-carboxamide
O=C1[N@@]2C[N@]3C4C5[N@](C[N@]6C7C8[N@](C[N@]9C%10C%11[N@](C[N@]%12C%13C%14[N@](C[N@]%15C%16C%17[N@](C[N@]%18C%19C%20[N@](C[N@]1C%21C2N%22CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN%21C%22=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O	QQ7	cucurbit[7]uril
N[C@@H](CCC(N)=O)CNC(O)=O	QQ8	(4~{s})-4-azanyl-5-formamido-pentanamide
OC(=O)[C@@H]1CCCN(C1)C(=O)c2ccnc3[nH]ccc23	QQ9	(3r)-1-(1h-pyrrolo[2,3-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid
CN1CCN(C(=O)C1)c2ccc(NCCNc3ccc(c(N)n3)[N+]([O-])=O)nc2c4ccc(Cl)cc4Cl	QQA	1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one
N[C@H](CNC(O)=O)Cc1cccc2ccccc12	QQB	~{n}-[(2~{s})-2-azanyl-3-naphthalen-1-yl-propyl]methanamide
Cc1[nH]nc(Nc2cc(CN3CCOCC3)c4nc(C)c(Cc5ccc(Cl)cc5F)n4n2)c1	QQC	3-[(4-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-~{n}-(5-methyl-1~{h}-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CC1(C)[C@H](N(Cc2ccc(cc2)C(=O)NO)c3ccccc13)c4cccnc4	QQD	4-{[(2s)-3,3-dimethyl-2-(pyridin-3-yl)-2,3-dihydro-1h-indol-1-yl]methyl}-n-hydroxybenzamide
COc1cc(cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12)C(=O)N4C[C@H](C)OC[C@@H]4CCO	QQE	[2-[[(1~{r})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{s},5~{s})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
COCC(=O)N[C@@](C)(C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3	QQF	2-(3,4-dichlorophenyl)-n-(isoquinolin-4-yl)-n~2~-(methoxyacetyl)-l-alaninamide
CN1CC2(CCN(CC2)Cc3ccc(cc3)C(=O)NO)c4ccccc14	QQG	n-hydroxy-4-[(1-methyl-1,2-dihydro-1'h-spiro[indole-3,4'-piperidin]-1'-yl)methyl]benzamide
C[NH+](C)C1=C2SC[C@H](N2C(=O)C=C1Cc3cccc(C)c3C)C(O)=O	QQH	[(3~{r})-3-carboxy-7-[(2,3-dimethylphenyl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC(=O)NC4CC4)nc3	QQI	(1r,2r)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1h-indene-2-carboxylic acid
CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SC)nc3c4ccc(F)cc4)c1	QQJ	n-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1h-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
CC[C@@H]1CO[C@@](C)(CCO)CN1C(=O)c2cc(OC)c3oc(N[C@H](C)c4cccc(Cl)c4)nc3c2	QQK	[2-[[(1~{r})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{s},5~{r})-5-ethyl-2-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC[N+]([O-])=O)C[C@@H]3CCNC3=O	QQL	4-methoxy-~{n}-[(2~{s})-4-methyl-1-[[(2~{s})-4-nitro-1-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-1~{h}-indole-2-carboxamide
CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(CCCO)nc3c4ccc(F)cc4)c1	QQM	n-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1h-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
COc1cc(cc2oc(NCc3cccc(Cl)c3)nc12)C(=O)N4CC[C@@H](O)[C@H](C)C4	QQN	[2-[(3-chlorophenyl)methylamino]-4-methoxy-1,3-benzoxazol-6-yl]-[(3~{r},4~{r})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone
CC(C)N1CCO[C@H](C1)C(=O)N[C@@](C)(C(=O)Nc2cncc3ccccc23)c4ccc(Cl)c(Cl)c4	QQO	(2r)-n-{(2r)-2-(3,4-dichlorophenyl)-1-[(isoquinolin-4-yl)amino]-1-oxopropan-2-yl}-4-(propan-2-yl)morpholine-2-carboxamide
Nc1ncnc2n(CCNC(=O)C3=C(O)C(=O)NC(=N3)c4ccccc4C(F)(F)F)cnc12	QQP	n-[2-(6-amino-9h-purin-9-yl)ethyl]-5-hydroxy-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
CC(C)n1c2ccccc2nc1[S](O)(=O)=O	QQQ	1-(1-methylethyl)-1h-benzimidazole-2-sulfonic acid
OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O)NC4CC4)nc3	QQR	(1s,2s)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1h-indene-2-carboxylic acid
COc1cc2c(cc1OCCCN3CCCC3)nc(nc2N(C)C4CCN(CC4)C(C)C)C5CCCCC5	QQS	2-cyclohexyl-6-methoxy-~{n}-methyl-~{n}-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N4C[C@H](C)OC[C@@H]4CCO	QQT	[2-[[(1~{s})-1-(3-chlorophenyl)-2-fluoranyl-ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{s},5~{s})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
Clc1ccc2OCC[C@@](CC(=O)N3CCCC[C@@H]3c4c[nH]nc4)(C(=O)Nc5cncc6ccccc56)c2c1	QQU	(4s)-6-chloro-n-(isoquinolin-4-yl)-4-{2-oxo-2-[(2r)-2-(1h-pyrazol-4-yl)piperidin-1-yl]ethyl}-3,4-dihydro-2h-1-benzopyran-4-carboxamide
N=CCNC(=O)[C@@H]1C[C@H](C[C@H]1C(=O)N2CCOCC2)[S](=O)(=O)c3ccccc3	QQV	(1r,2r,4r)-n-(2-azanylideneethyl)-2-morpholin-4-ylcarbonyl-4-(phenylsulfonyl)cyclopentane-1-carboxamide
COc1cc(cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12)C(=O)N4C[C@@H](C)OC[C@H]4CCO	QQW	[2-[[(1~{r})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{r},5~{r})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]4O[P@](O)(=S)O[C@@H]34	QQX	[(3ar,4r,6r,6ar)-4-(6-aminopurin-9-yl)-2-oxidanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]4O[P@](S)(=O)O[C@@H]34	QQY	[(3ar,4r,6r,6ar)-4-(6-aminopurin-9-yl)-2-oxidanylidene-2-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
OB(CN[S](=O)(=O)c1ccc(nc1)c2[nH]nnn2)O[P](O)(O)=O	QQZ	phosphonooxy-[[[6-(1~{h}-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]sulfonylamino]methyl]borinic acid
OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(Nn4ccnc4)cc3	QR0	(1s,2s)-4-hydroxy-1-{4-[(1h-imidazol-1-yl)amino]benzamido}-2,3-dihydro-1h-indene-2-carboxylic acid
[NH3+][C@]1(C[C@H]2C[NH2+]C[C@H]2[C@@H]1CCC[B-](O)(O)O)C(O)=O	QR1	{3-[(3ar,4s,5s,6ar)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-)
FC(F)(F)c1cc(ccc1Cl)C2=NNC(=O)O2	QR2	5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{h}-1,3,4-oxadiazol-2-one
Cc1onc(c1CN2N=CC(=CC2=O)N3CC4(CCCCO4)C3)c5ccc(C)nn5	QR3	2-[[5-methyl-3-(6-methylpyridazin-3-yl)-1,2-oxazol-4-yl]methyl]-5-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazin-3-one
[NH3+][C@@]1([C@@H](CCC[B-](O)(O)O)C[C@H]2[NH2+]CC[C@@H]12)C(O)=O	QR4	{3-[(3ar,4r,5s,6ar)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-)
C[C@](NC(=O)CN1CCN(C2CC2)C1=O)(C(=O)Nc3cncc4ccccc34)c5ccc(Cl)c(Cl)c5	QR5	(2r)-2-[2-(3-cyclopropyl-2-oxoimidazolidin-1-yl)acetamido]-2-(3,4-dichlorophenyl)-n-(isoquinolin-4-yl)propanamide
OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3Cl	QR6	(1s,2s)-1-[2-chloro-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1h-indene-2-carboxylic acid
CN1CCOCCNC(=O)c2cn(C)c3ccc(Nc4nccc(n4)n5cc(C1)c(C)n5)cc23	QR7	10,13,23-trimethyl-16-oxa-2,4,8,9,13,19,23,30-octazapentacyclo[19.5.2.1^{3,7}.1^{8,11}.0^{24,28}]triaconta-1(27),3,5,7(30),9,11(29),21,24(28),25-nonaen-20-one
C[C@H]1C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1O	QR8	(3~{r},4~{s},5~{r},6~{s},7~{s},9~{s},11~{r},12~{s},13~{r},14~{r})-3,5,7,9,11,13,14-heptamethyl-4,6,12-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione
CC(=O)N1C[C@H]2C[C@@H]1CN2C(=O)C[C@]3(CCOc4ccc(Cl)cc34)C(=O)Nc5cncc6ccccc56	QR9	(4s)-4-{2-[(1r,4r)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-6-chloro-n-(isoquinolin-4-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
N[C@]1(C[C@]2(CCCN2)C[C@@H]1CCC[B-](O)(O)O)C(O)=O	QRA	3-[(5~{s},7~{s},8~{s})-8-azanyl-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
NC(=O)c1ccc2N(CCCc2c1)Cc3ccc(cc3)C(=O)NO	QRB	1-[[4-(oxidanylcarbamoyl)phenyl]methyl]-3,4-dihydro-2~{h}-quinoline-6-carboxamide
CNC(=O)Nc1ccc(cc1)C(=O)N[C@H]2[C@H](Cc3c(O)cccc23)C(O)=O	QRC	(1s,2s)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1h-indene-2-carboxylic acid
CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3cc(ccc3Cl)C(F)(F)F	QRD	8-(4-azanylbutyl)-6-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
OC(=O)CCCCCNC(=S)Nc1ccc([C@H]2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O	QRE	2-[3,6-bis(oxidanyl)-9~{h}-xanthen-9-yl]-5-[(6-oxidanyl-6-oxidanylidene-hexyl)carbamothioylamino]benzoic acid
Clc1cc(CC(=O)Nc2cncc3ccccc23)cc(c1)N4CCN(CC4)C(=O)c5occc5	QRF	2-{3-chloro-5-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl}-n-(isoquinolin-4-yl)acetamide
CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(O)=O	QRG	n-acetyl-l-alpha-aspartyl-l-methionine
O=C(NCCCCCC[PH](c1ccccc1)(c2ccccc2)c3ccccc3)/C=C/C=C/c4ccc5OCOc5c4	QRH	(2~{e},4~{e})-5-(1,3-benzodioxol-5-yl)-~{n}-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide
CNC(=O)Nc1ccc(cc1)C(=O)N[C@@H]2[C@@H](Cc3c(O)cccc23)C(O)=O	QRI	(1r,2r)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1h-indene-2-carboxylic acid
[NH3+][C@]1(C[C@]2(CC[NH2+]C2)C[C@@H]1CCC[B-](O)(O)O)C(O)=O	QRJ	{3-[(5r,7s,8s)-8-azaniumyl-8-carboxy-2-azaspiro[4.4]nonan-2-ium-7-yl]propyl}(trihydroxy)borate(1-)
CCCCCC(=O)SC	QRL	s-methyl hexanethioate
NC1=CCCC(=C1)C(O)=O	QRM	3-aminocyclohexa-1,3-diene-1-carboxylic acid
COc1ccc(CCc2sc3ccccc3n2)cc1O	QRN	5-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-phenol
OC(=O)C1=C(CCc2ccc(F)c(F)c2)C(=O)NC(=O)N1	QRO	5-[2-(3,4-difluorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N4CCC[C@@H]14	QRP	(3s,8as)-3-(1h-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
COc1cc(CCc2sc3ccccc3n2)cc(OC)c1OC	QRQ	2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole
CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3ccccc3Cl	QRR	8-(4-azanylbutyl)-6-(2-chlorophenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
CN1CC[C@@H](C1)C(=O)N[C@@](C)(C(=O)Nc2cncc3ccccc23)c4ccc(Cl)c(Cl)c4	QRS	(3s)-n-{(2r)-2-(3,4-dichlorophenyl)-1-[(isoquinolin-4-yl)amino]-1-oxopropan-2-yl}-1-methylpyrrolidine-3-carboxamide
NC(=O)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	QRT	[(2~{r},3~{s},4~{r},5~{r})-5-[6-aminocarbonyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3	QRU	(1r,2r)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1h-indene-2-carboxylic acid
NC1=Nc2n(c[n+](CCN(CCO)c3ccccc3)c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]4F	QRV	2-amino-9-(2-deoxy-2-fluoro-5-o-phosphono-beta-d-arabinofuranosyl)-7-{2-[(2-hydroxyethyl)(phenyl)amino]ethyl}-6-oxo-6,9-dihydro-1h-purin-7-ium
Cn1c(CNc2cccc(c2)C(=O)NCc3ccccc3C(F)(F)F)nnc1c4ccncc4	QRW	3-({[4-methyl-5-(pyridin-4-yl)-4h-1,2,4-triazol-3-yl]methyl}amino)-n-[2-(trifluoromethyl)benzyl]benzamide
CCCn1c(CNc2cccc(c2)C(=O)NCc3c(F)cccc3F)nnc1c4ccncn4	QRX	n-(2,6-difluorobenzyl)-3-({[4-propyl-5-(pyrimidin-4-yl)-4h-1,2,4-triazol-3-yl]methyl}amino)benzamide
N[S](=O)(=O)c1ccc(CCN[C@@H](C(=O)c2c[nH]c3ccccc23)c4ccccc4)cc1	QRY	4-(2-{[(1r)-2-(1h-indol-3-yl)-2-oxo-1-phenylethyl]amino}ethyl)benzene-1-sulfonamide
NC(=S)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	QRZ	[(2~{r},3~{s},4~{r},5~{r})-5-[6-carbamothioyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
COc1cc(ccc1Nc2nccc(n2)c3cn(C)c4cnccc34)N5CCN(C)CC5	QS0	n-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
C[C@H](CN[C@@H](C(=O)Nc1ccc(cn1)c2cnn(C)c2)c3ccccc3)c4ccc(cc4)C#N	QS1	(2r)-2-{[(2s)-2-(4-cyanophenyl)propyl]amino}-n-[5-(1-methyl-1h-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide
COC(C)(C)CCC(=O)C(/C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\c1ccc(C)c(C)c1C	QS2	9-cis-okenone
CN1C(=O)N(C(=O)[C@@]12CCOc3ccc(Cl)cc23)c4cncc5ccccc45	QS3	(1'm,4s)-6-chloro-1'-(isoquinolin-4-yl)-3'-methyl-2,3-dihydrospiro[[1]benzopyran-4,4'-imidazolidine]-2',5'-dione
C[C@@H]1CCCCN1CC(=O)c2c(C)[nH]c3ccccc23	QS4	1-(2-methyl-1h-indol-3-yl)-2-[(2r)-2-methylpiperidin-1-yl]ethan-1-one
COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4oc(C)cc4)cc3	QS5	n-(4-(((4-(4-methoxyphenyl)oxan-4-yl)methyl)carbamoyl)phenyl)-5-methylfuran-2-carboxamide
O[C@@H]1CC[C@@H](C1)Nc2ncnc3[nH]ccc23	QS6	(1r,3s)-3-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol
COc1cc(OC)c(Cl)c(c1Cl)C2=Cc3cnc(N[C@@H]4COC[C@@H]4NC(=O)C=C)nc3N(C)C2=O	QS7	n-[(3r,4s)-4-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}oxolan-3-yl]prop-2-enamide
O[S](=O)(=O)ON[C@@H]1CC[C@@H](F)N(C1)C=O	QS8	[[(3~{r},6~{r})-6-fluoranyl-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
CNC(=O)C[n+]1c(sc2ccccc12)\C=C3/C=CN(C)c4ccccc34	QSA	~{n}-methyl-2-[2-[(~{e})-(1-methylquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-yl]ethanamide
OC(=O)c1ccc(O)c(Br)c1	QSB	3 bromo 4 hydroxybenzoic acid
C[C@@H](N)c1ccccc1	QSC	(1r)-1-phenylethanamine
Cn1cc(cn1)c2ccc(NC(=O)[C@H](NCCc3ccc(cc3)C#N)c4ccccc4)nc2	QSD	(2r)-2-{[2-(4-cyanophenyl)ethyl]amino}-n-[5-(1-methyl-1h-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide
COC(C)(C)CCC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c1ccc(C)c(C)c1C	QSE	all-trans okenone
C[C@]1(C(=O)Nc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34	QSF	(3s)-5-chloro-n-(isoquinolin-4-yl)-3-methyl-2-oxo-2,3-dihydro-1h-indole-3-carboxamide
OC[C@H]1O[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)NCc2cn(nn2)[C@H]3CO[C@@H]4[C@H](CO[C@H]34)n5cc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O)nn5)[C@H](O)[C@@H](O)[C@H]1O	QSG	(2r,3r)-n-[(1-{(3s,3ar,6s,6ar)-6-[4-({[(2r,3r)-2,3-dihydroxy-4-oxo-4-{[(2r,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]amino}butanoyl]amino}methyl)-1h-1,2,3-triazol-1-yl]hexahydrofuro[3,2-b]furan-3-yl}-1h-1,2,3-triazol-4-yl)methyl]-2,3-dihydroxy-n'-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]butanediamide (non-preferred name)
OC(=O)c1cc(Br)c(O)c(Br)c1	QSH	3,5-bis(bromanyl)-4-oxidanyl-benzoic acid
N[C@@H](CCC(N)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	QSI	5'-o-[n-(l-glutaminyl)-sulfamoyl]adenosine
COc1c(C)cc(cc1/C=C/c2ccc(Cl)cc2)N3C[C@@H](O)[C@@H](O)C3=O	QSJ	(3r,4r)-1-{3-[(e)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methylphenyl}-3,4-dihydroxypyrrolidin-2-one
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[PH](O)=O)[C@@H](O)[C@H]2OC(F)(F)F	QSK	[(2~{r},3~{r},4~{r},5~{r})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methoxyphosphinic acid
O=[S]1(=O)CC(CNc2ncnc3[nH]ccc23)C1	QSL	3-{[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione
COc1ccc(cc1OC)c2[nH]c3ccc(cc3c2C(C)C)C4CCNCC4	QSM	2-(3,4-dimethoxyphenyl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1h-indole
C[S](=O)(=O)NN1C(=O)Nc2cc(c(cc2C1=O)n3ccnc3)[N+]([O-])=O	QSN	n-[6-(1h-imidazol-1-yl)-7-nitro-2,4-dioxo-1,4-dihydroquinazolin-3(2h)-yl]methanesulfonamide
COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O	QSO	5,7-dihydroxy-3-(4-methoxyphenyl)-4h-chromen-4-one
Cc1ncc(CN2[C@H](SC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)[C@](O)(CCC(O)=O)[P](O)(O)=O)c(N)n1	QSP	(4~{s})-4-[(2~{r})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{h}-1,3-thiazol-2-yl]-4-oxidanyl-4-phosphono-butanoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)O)[C@@H](O)[C@H]3OC(F)(F)F	QSQ	[(2~{r},3~{r},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methyl dihydrogen phosphite
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@@H](O)CO[P](O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC	QSR	(9z,21r,24r,30r,33r,44z)-24,27,30-trihydroxy-18,24,30,36-tetraoxo-19,23,25,29,31,35-hexaoxa-24lambda~5~,30lambda~5~-dip hosphatripentaconta-9,44-diene-21,33-diyl (9z,9'z)di-octadec-9-enoate
CN1CCN(CC1)c2ccccc2N	QSS	2-(4-methylpiperazin-1-yl)aniline
CCOC(=O)[C@]1(CS)N[C@@H](C(O)=O)C(C)(C)S1	QST	(2~{s},4~{s})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
CNC(=N)N\N=C(/C)c1ccc2sc3ccc(cc3c2c1)\C(C)=N\NC(=N)NC	QSV	(2e,2'e)-2,2'-{dibenzo[b,d]thiene-2,8-diyldi[(1e)eth-1-yl-1-ylidene]}bis(n-methylhydrazine-1-carboximidamide)
Fc1ccc2[C@H](CC[S](=O)(=O)c2c1)C3CC3	QSW	(4~{r})-4-cyclopropyl-7-fluoranyl-3,4-dihydro-2~{h}-thiochromene 1,1-dioxide
CN1C[C@@H]2C[C@H]1CN2C(=O)C[C@]3(CCOc4ccc(Cl)cc34)C(=O)Nc5cncc6ccccc56	QSX	(4s)-6-chloro-n-(isoquinolin-4-yl)-4-{2-[(1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-3,4-dihydro-2h-1-benzopyran-4-carboxamide
COc1ccc2[nH]c3C(=O)N(CCC[NH+](C)C4CCCCC4)C=Nc3c2c1	QSY	n-[3-(8-methoxy-4-oxo-4,5-dihydro-3h-pyrimido[5,4-b]indol-3-yl)propyl]-n-methylcyclohexanaminium
Fc1ccc2[C@@H](CC[S](=O)(=O)c2c1)C3CC3	QSZ	(4~{s})-4-cyclopropyl-7-fluoranyl-3,4-dihydro-2~{h}-thiochromene 1,1-dioxide
Fc1ccc2c([nH]c3ncnc(N4CCC[C@H](C4)C5=NNC(=O)O5)c23)c1	QT0	5-[(3r)-1-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3h)-one
Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C#N)nc(nc12)c5cccnc5	QT1	~{n}-(3-cyanophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
CCOC(=O)[C@]1(CS)N[C@H](C(O)=O)C(C)(C)S1	QT2	(2~{s},4~{r})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
CN1CCc2ccc(Cl)cc2[C@@H]1C(=O)Nc3cncc4ccccc34	QT3	(1r)-7-chloro-n-(isoquinolin-4-yl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CC(=O)NCc1ccc2Cc3n(c(C)cc3C)[B](F)(F)n12	QT4	~{n}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]methyl]ethanamide
Cc1nccn1c2cccc(CN)c2	QT5	[3-(2-methylimidazol-1-yl)phenyl]methanamine
OC(=O)CC[C@@H]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23	QT6	3-[(3s)-1-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]propanoic acid
CC(C)(C)CN([C@@H]1CC[S](=O)(=O)C1)C(=O)CCl	QT7	2-chloro-n-(2,2-dimethylpropyl)-n-[(3r)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide
CCC(=O)CC(O)=O	QT8	3-oxidanylidenepentanoic acid
COc1ccccc1N2N(c3cccc(n3)C(C)(C)O)c4nc(Nc5ccc(cc5)N6CCN(C)CC6)ncc4C2=O	QT9	2-(2-methoxyphenyl)-6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-3-one
N[S](=O)(=O)c1cccc(c1)[S](=O)(=O)c2ccccc2	QTA	3-(phenylsulfonyl)benzene-1-sulfonamide
C[C@@H]1CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=O	QTB	(3~{e},5~{e},7~{e})-6-methyl-8-[(6~{r})-2,2,6-trimethylcyclohexyl]octa-3,5,7-trien-2-one
CCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1	QTC	2-(3-chloro-5-ethylphenyl)-n-(isoquinolin-4-yl)acetamide
N[S](=O)(=O)c1ccc(Oc2ccccc2)cc1	QTD	4-phenoxybenzene-1-sulfonamide
CC1CCCCC1	QTE	methylcyclohexane
OC(=O)[C@]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34	QTF	(8r)-8-fluoro-6-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
CCCN[S](=O)(=O)c1ccc(F)cc1C	QTG	4-fluoro-2-methyl-n-propylbenzene-1-sulfonamide
C1CCN(C1)c2cc[n+](Cc3ccc(cc3)c4ccccc4)cc2	QTH	1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine
N[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N2CCN(CC2)Cc3sc(cc3)c4ccccc4F	QTI	3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonylbenzenesulfonamide
N[S](=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)cc1	QTJ	4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide
C1CCN(C1)c2cc[n+](Cc3ccccc3)cc2	QTK	1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium
Clc1ccc2CCN[C@@H](C(=O)Nc3cncc4ccccc34)c2c1	QTL	(1r)-7-chloro-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
NCCc1cc(ccc1Oc2ccc(F)c(Cl)c2)[S](N)(=O)=O	QTM	3-(2-aminoethyl)-4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide
C[S](C)(O)Nc1ccc(cc1)c2ccc(cc2)c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl	QTN	(3~{r},3~{a}~{r},6~{r},6~{a}~{r})-6-[[6-chloranyl-5-[4-[4-[[dimethyl(oxidanyl)-$l^{4}-sulfanyl]amino]phenyl]phenyl]-3~{h}-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-ol
OC(=O)[C@@]1(F)CN(CC12CCC2)c3cc(Nc4ccccc4)ncn3	QTO	(8s)-6-(6-anilinopyrimidin-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
Cc1ccnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3	QTP	3-{2-deoxy-5-o-[(r)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-d-erythro-pentofuranosyl}-7-methyl-3h-imidazo[4,5-b]pyridine
O[C@H]1C[S](=O)(=O)C[C@@H]1O	QTQ	(3~{r},4~{r})-1,1-bis(oxidanylidene)thiolane-3,4-diol
[O]	QTR	oxygen of quinone
Nc1nc2ccccc2n1Cc3ccc(Cl)cc3	QTS	1-[(4-chlorophenyl)methyl]-1h-benzimidazol-2-amine
CN(Cc1cccc(C)n1)[C@H]2CCCC[C@@H]2N(CC(O)=O)Cc3cccc(C)n3	QTT	2-[[(1~{s},2~{s})-2-[methyl-[(6-methylpyridin-2-yl)methyl]amino]cyclohexyl]-[(6-methylpyridin-2-yl)methyl]amino]ethanoic acid
OC(=O)CCc1sccc1	QTU	3-(thiophen-2-yl)propanoic acid
Cc1nc(cn1Cc2ccc(F)cc2)[N+]([O-])=O	QTV	1-[(4-fluorophenyl)methyl]-2-methyl-4-nitro-1h-imidazole
CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CNC(=O)c3ccccc3)nn2)[C@H](O)[C@@H]1O	QTW	[(2~{r},3~{s},4~{s},5~{r})-3,4-bis(oxidanyl)-5-[3-[4-[(~{e})-phenylcarbonyliminomethyl]-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{n}-[(2~{s})-2-azanyl-4-methyl-pentanoyl]sulfamate
Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(Cl)cc(Cl)c4)nc(nc12)c5cccnc5	QTX	~{n}-[3,5-bis(chloranyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
OC[C@H]1O[C@@H](NC(=O)CCC(=O)NCc2cn(nn2)[C@H]3CO[C@@H]4[C@H](CO[C@H]34)n5cc(CNC(=O)CCC(=O)N[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)[C@H](O)[C@@H](O)[C@H]1O	QTY	n-[[1-[(3s,3ar,6s,6ar)-6-[4-[[[4-[[(2r,3r,4s,5r,6r)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-4-oxidanylidene-butanoyl]amino]methyl]-1,2,3-triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1,2,3-triazol-4-yl]methyl]-n'-[(2r,3r,4s,5r,6r)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]butanediamide
CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]3O[C@@H]3[C@]1(O)CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC	QTZ	mycinamicin ii
CCC(C)(C)c1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2ccccc2)[C@@H](O)Cc3onc(n3)N(C)C	QU0	n-{(2s,3s)-4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-3-hydroxy-1-phenylbutan-2-yl}-4-(2-methylbutan-2-yl)benzene-1-sulfonamide
CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]3O[C@@H]3[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC	QU2	mycinamicin i
CN[S](=O)(=O)c1occ(c1)C(=O)N2CCc3nc(N)ncc3C2	QU3	4-(2-amino-7,8-dihydropyrido[4,3-d]pyrimidine-6(5h)-carbonyl)-n-methylfuran-2-sulfonamide
OC(=O)c1cc(ccc1O)C(\c2ccc(O)c(c2)C(O)=O)=C3/C=CC(=O)C(=C3)C(O)=O	QU4	3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid)
CO[C@H]1C=C[C@@H](S)C=C1	QU5	4-methoxycyclohexa-2,5-diene-1-thione
COc1cccc(NC(=O)c2ccc(C)c(Nc3nc(nc4n(C)ncc34)c5cccnc5)c2)c1	QU6	~{n}-(3-methoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
CCCCCCC1=C(c2ccccc2)[C@]3(CC[C@H](O)[C@H]3C1)C(=C)c4ccccc4	QU7	(1s,3as,6as)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
COc1ccc(NC=O)cc1	QU8	~{n}-(4-methoxyphenyl)methanamide
Clc1ccc2OCC[C@@](CC(=O)N3CCC[C@@H]3Cn4ccnc4)(C(=O)Nc5cncc6ccccc56)c2c1	QU9	(4s)-6-chloro-4-(2-{(2r)-2-[(1h-imidazol-1-yl)methyl]pyrrolidin-1-yl}-2-oxoethyl)-n-(isoquinolin-4-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
C[C@H](O)c1cc(nc2[C@@H](O)CC=Cc12)C(O)=O	QUA	8-hydroxy-4-(1-hydroxyethyl)quinoline-2-carboxylic acid
C=CCO\N=C\c1ccnc2ccccc12	QUB	(e)-n-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine
C[C@@H]1[C@H](CCCN1[S](=O)(=O)c2c[nH]c3ncc(Cl)cc23)C(O)=O	QUC	(2r,3s)-1-(5-chloro-1h-pyrrolo[2,3-b]pyridine-3-sulfonyl)-2-methylpiperidine-3-carboxylic acid
Nc1nc2ccc(Oc3ccccc3)cc2c[n+]1[C@@H](CNC(=O)C4CCCCC4)C5CCCCC5	QUD	2-amino-3-{(1r)-1-cyclohexyl-2-[(cyclohexylcarbonyl)amino]ethyl}-6-phenoxyquinazolin-3-ium
Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O	QUE	3,5,7,3',4'-pentahydroxyflavone
Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(cc(c4)C(F)(F)F)C(F)(F)F)nc(nc12)c5cccnc5	QUF	~{n}-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
NC1=NC(=O)c2c(CN[C@H]3C=C[C@H](O)[C@H]3O)c[nH]c2N1	QUG	2-amino-5-({[(1s,4s,5s)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-1,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-one
C[C@@H](O)CC(=O)N[C@H]1[C@H](O)[C@@H](C)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@@H]1O	QUH	[[(2~{r},3~{s},5~{r})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{r},4~{s},5~{s},6~{r})-6-methyl-3,5-bis(oxidanyl)-4-[[(3~{r})-3-oxidanylbutanoyl]amino]oxan-2-yl] hydrogen phosphate
OC(=O)c1cnc2ccccc2n1	QUI	2-carboxyquinoxaline
CC(C)COc1cc(nc2c(N)cccc12)C(O)=O	QUJ	8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid
NCCCOc1cc(nc2c(N)cccc12)C(O)=O	QUK	8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid
CCN(CC)CCNc1c2[nH]c3ccccc3c2nc4ccccc14	QUL	n,n-diethyl-n'-(10h-indolo[3,2-b]quinolin-11-yl)ethane-1,2-diamine
COc1ccc2Nc3cc(Cl)ccc3C(=N[C@@H](C)CCCN(CCCl)CCCl)c2c1	QUM	quinacrine mustard
CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13	QUN	quinacrine
NC1=Nc2n(cc(CN[C@@H]3CC[C@@H](O)[C@H]3O)c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O	QUO	2-amino-7-deaza-(2'',3''-dihydroxy-cyclopentylamino)-guanosine-5'-monophosphate
Cc1ccc(Cl)cc1n2cc(cc2C(N)=O)c3ncnn4cccc34	QUP	1-(5-chloro-2-methylphenyl)-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yl)-1h-pyrrole-2-carboxamide
CC(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1	QUQ	(4s)-2-acetyl-6-chloro-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
C[C@H]1CN(C[C@@H]1C(O)=O)C(=O)c2cccc3NC(=O)Oc23	QUR	(3r,4r)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid
N[C@@H](CN1OC(=O)NC1=O)C(O)=O	QUS	(s)-2-amino-3-(3,5-dioxo-[1,2,4]oxadiazolidin-2-yl)-propionic acid
Cn1ncc2c(Nc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)nc(nc12)c5cccnc5	QUU	~{n}-[4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CNC(=O)Nc2cccc3ccccc23)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	QUV	n-[(2s,3s,4r)-1-({6-deoxy-6-[(naphthalen-1-ylcarbamoyl)amino]-alpha-d-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CCCCCO)cc13	QUW	4-azanyl-n-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	QUX	n-[(3s,4s,5r)-4,5-dihydroxy-1-[(2r,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)NCc2ccccc2)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	QUY	(2s,3r,4s,5r,6s)-6-[(2s,3s,4r)-2-(hexacosanoylamino)-3,4-dihydroxy-octadecoxy]-3,4,5-trihydroxy-n-(phenylmethyl)oxane-2-carboxamide
c1ccc2ncncc2c1	QUZ	quinazoline
Clc1ccc2OCC[C@]3(CCCN(C3=O)c4cncc5ccccc45)c2c1	QV0	(3'r)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-piperidin]-2'-one
C[C@@H]1CN(C[C@H]1C(O)=O)C(=O)c2cccc3NC(=O)Oc23	QV1	(3s,4s)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid
O=C1CCCC2=C1C3(CCCC3)N=C(N2)Nc4oc5ccccc5n4	QV2	2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
CC[C@H](N1C=C(OC)C(=CC1=O)c2cc(Cl)ccc2n3cc(nn3)C(F)(F)F)C(=O)Nc4ccc(C(N)=O)c(F)c4	QV3	4-[[(2~{s})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide
C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]2C=C(CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O	QV4	4,6-dideoxy-4-{[(1s,4r,5r,6s)-4-{[alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranosyl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-d-glucopyranose
CC(C)Oc1cc(ccc1c2c([nH]c3cc(F)c(Cl)cc23)C(N)=O)N4CCNCC4	QV5	5-chloranyl-6-fluoranyl-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{h}-indole-2-carboxamide
Cc1cc(C)c(cc1Nc2ccc(Nc3c(C)cc(C)c(c3C)[S](O)(=O)=O)c4C(=O)c5ccccc5C(=O)c24)[S](O)(=O)=O	QV6	3-({4-[(2,4-dimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzenesulfonic acid
Oc1c(cc2cc(ccc2c1N=Nc3ccc(cc3[S](O)(=O)=O)N=Nc4ccc(cc4)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O	QV7	3-hydroxy-4-[(e)-{2-sulfo-4-[(e)-(4-sulfophenyl)diazenyl]phenyl}diazenyl]naphthalene-2,7-disulfonic acid
O[S](=O)(=O)c1cc(Nc2ccccc2)c3C(=O)c4ccccc4C(=O)c3c1	QV8	9,10-dioxo-4-(phenylamino)-9,10-dihydroanthracene-2-sulfonic acid
Clc1cccc(c1)[C@H]2CCN(C2=O)c3cncc4ccccc34	QV9	(3r)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)pyrrolidin-2-one
N[C@@H](CS[C@@H]([C@H](O)C(O)=O)C(O)=O)C(O)=O	QVA	(2s,3r)-2-{[(2r)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxybutanedioic acid
CC(C)Oc1ccccc1c2c([nH]c3cc(F)c(Cl)cc23)C(N)=O	QVB	5-chloranyl-6-fluoranyl-3-(2-propan-2-yloxyphenyl)-1~{h}-indole-2-carboxamide
Cc1noc(n1)c2ccnc(c2)c3ccnc4[nH]ccc34	QVC	(4p)-4-[(4m)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1h-pyrrolo[2,3-b]pyridine
Nc1cccc2c(OCC(O)=O)cc(nc12)C(O)=O	QVE	8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid
Fc1ccc2cncc(NC(=O)[C@@H]3CCOc4cc(F)c(Cl)cc34)c2c1	QVG	(4r)-6-chloro-7-fluoro-n-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2h-1-benzopyran-4-carboxamide
NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc3ccc(cc3)c4[nH]nnn4	QVI	4-(aminomethyl)-~{n}-[(2~{s})-1-oxidanylidene-3-phenyl-1-[[4-(1~{h}-1,2,3,4-tetrazol-5-yl)phenyl]amino]propan-2-yl]cyclohexane-1-carboxamide
CNC(=O)COC[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34	QVJ	(4r)-6-chloro-n-(isoquinolin-4-yl)-4-{[2-(methylamino)-2-oxoethoxy]methyl}-3,4-dihydro-2h-1-benzopyran-4-carboxamide
NC(=O)c1[nH]c2ccc(Cl)cc2c1c3ccccc3	QVK	5-chloranyl-3-phenyl-1~{h}-indole-2-carboxamide
CN(C(=O)c1cnc2[nH]cc(C)c2c1)c3[nH]nnn3	QVL	n,3-dimethyl-n-(1h-tetrazol-5-yl)-1h-pyrrolo[2,3-b]pyridine-5-carboxamide
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=O)C(C)(C)C[C@H](O)C1	QVM	(2e,4e,6e,8e,10e)-11-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal
OC(=O)[C@@H](CCCc1ccccc1)CC(=O)C(O)=O	QVN	3-(3-phenylpropyl)-2-oxoglutarate
Clc1cccc(c1)C2=CC(=O)N(CC(=O)Nc3ccc(cc3)c4[nH]nnn4)C5=C2C(=O)N=C5	QVO	2-[4-(3-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-1-yl]-~{n}-[4-(1~{h}-1,2,3,4-tetrazol-5-yl)phenyl]ethanamide
OC(=O)c1sc(CCCc2ccccc2)nc1c3ccccc3	QVP	4-phenyl-2-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid
OC(=O)[C@@H]1CC[C@@H](C1)C(=O)C(O)=O	QVQ	3-(carboxycarbonyl)cyclopentane-1-carboxylic acid
C/C=C/[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	QVR	(2~{r},3~{r},4~{s},5~{r})-2-(6-aminopurin-9-yl)-5-[(~{e})-prop-1-enyl]oxolane-3,4-diol
Nc1cccc2c(O)cc(nc12)C(O)=O	QVS	8-azanyl-4-oxidanyl-quinoline-2-carboxylic acid
CC[C@@H](CC(=O)C(O)=O)C(O)=O	QVT	4-ethyl-2-oxoglutarate
Clc1cc2NCC[C@@H](C(=O)Nc3cncc4cnccc34)c2cc1Cl	QVU	(4r)-6,7-dichloro-n-(2,7-naphthyridin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
CC(C)(NC(=O)OCc1ccccc1)C2=NC(=C(O)C(=O)N2)C(=O)NCCn3cnc4c(N)ncnc34	QVV	benzyl [2-(4-{[2-(6-amino-9h-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate
CCC[C@@H](CC(O)=O)C(=O)C(O)=O	QVW	3-propyl-2-oxoglutarate
OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(Nc4cccnc4)cc3	QVX	(1s,2s)-4-hydroxy-1-{4-[(pyridin-3-yl)amino]benzamido}-2,3-dihydro-1h-indene-2-carboxylic acid
O[C@@H]1COCC[C@H]1[C@@H]2n3cncc3c4ccccc24	QVY	1,5-anhydro-2,3-dideoxy-3-[(5s)-5h-imidazo[5,1-a]isoindol-5-yl]-d-threo-pentitol
CC1(C)c2ccccc2c3ccc(C[C@@H](CC(O)=O)C(=O)C(O)=O)cc13	QVZ	3-((9,9-dimethyl-9h-fluoren-2-yl)methyl)-2-oxoglutarate
Nc1n[nH]c2cc(ccc12)c3[nH]c(CNC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5)nc3Cl	QW0	(~{e})-~{n}-[[5-(3-azanyl-1~{h}-indazol-6-yl)-4-chloranyl-1~{h}-imidazol-2-yl]methyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide
NC(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1	QW1	(4s)-6-chloro-n~4~-(isoquinolin-4-yl)-3,4-dihydroisoquinoline-2,4(1h)-dicarboxamide
CCC[C@@H](CC(=O)C(O)=O)C(O)=O	QW2	(4~{s})-2-oxidanylidene-4-propyl-pentanedioic acid
OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3O	QW3	(1r,2r)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-4-hydroxy-2,3-dihydro-1h-indene-2-carboxylic acid
CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(C)=O)c4ccccc14	QW4	2-[(e)-(1-methylquinolin-4(1h)-ylidene)methyl]-3-(2-oxopropyl)-1,3-benzothiazol-3-ium
COc1cccc(c1)c2c([nH]c3ccc(Cl)cc23)C(N)=O	QW5	5-chloranyl-3-(3-methoxyphenyl)-1~{h}-indole-2-carboxamide
COC1=C(CC(=O)N(C1)[C@@H](C[C@@H]2CCCCO2)C(=O)Nc3ccc(cc3)C(O)=O)c4cc(Cl)ccc4C#N	QW6	4-[[(2~{s})-2-[4-(5-chloranyl-2-cyano-phenyl)-3-methoxy-6-oxidanylidene-2,5-dihydropyridin-1-yl]-3-[(2~{s})-oxan-2-yl]propanoyl]amino]benzoic acid
COc1ccc(Cl)c([C@@H](C)n2cnc3ccc(cc23)c4ccccc4[C@H]5CCCCN5)c1Cl	QW7	1-[(1r)-1-(2,6-dichloro-3-methoxyphenyl)ethyl]-6-{2-[(2r)-piperidin-2-yl]phenyl}-1h-benzimidazole
Oc1cc(O)c2c(O)cc(O)cc2c1	QW8	naphthalene-1,3,6,8-tetrol
COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[nH]c4cccc(C)c34	QW9	[2-(4-methyl-1h-indol-3-yl)-1h-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone
C(n1ccnc1)c2c[nH]c3ccccc23	QWB	3-(imidazol-1-ylmethyl)-1~{h}-indole
OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3O	QWC	(1s,2s)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-4-hydroxy-2,3-dihydro-1h-indene-2-carboxylic acid
CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N3CCCC[C@@H]3CCC(=O)c4sccn4	QWE	amino{[(4s)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-oxo-5-{(2r)-2-[3-oxo-3-(1,3-thiazol-2-yl)propyl]pip eridin-1-yl}pentyl]amino}methaniminium
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](C\C=C\c1ccccc1)NC(=O)[C@H]2CC[C@@H](CC2)CNC(=O)CN3CCN(CCN(CCN(CC3)CC(O)=O)CC(O)=O)CC(O)=O)C(O)=O)C(O)=O	QWF	(2~{s})-2-[[(2~{s})-1-oxidanyl-1-oxidanylidene-6-[[(~{e},2~{s})-5-phenyl-2-[[4-[[2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]pent-4-enoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid
CO[C@H]1O[C@H](Cn2cc(CSC[C@H]3O[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)nn2)[C@@H](O)[C@H](O)[C@H]1O	QWG	(2r,3r,4s,5r,6s)-2-(hydroxymethyl)-6-{[(2s,3r,4s,5s,6s)-3,4,5-trihydroxy-6-({[(1-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-methoxytetrahydro-2h-pyran-2-yl]methyl}-1h-1,2,3-triazol-4-yl)methyl]sulfanyl}methyl)tetrahydro-2h-pyran-2-yl]sulfanyl}tetrahydro-2h-pyran-3,4,5-triol (non-preferred name)
CCC(=O)Nc1cc(C)nc(C)c1Br	QWH	~{n}-(3-bromanyl-2,6-dimethyl-pyridin-4-yl)propanamide
C1C[C@H](CC2(CCN(CC2)c3ncnc4[nH]cnc34)N1)c5ccccc5	QWI	6-(4-phenyl-1,9-diazaspiro[5.5]undecan-9-yl)-9h-purine
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CSCC#C)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	QWJ	6-s-(prop-2-yn-1-yl)-6-thio-beta-d-glucopyranosyl 1-thio-beta-d-galactopyranoside
CCC(=O)Nc1ncc2CN(CCc2n1)Cc3ccccc3	QWK	~{n}-[6-(phenylmethyl)-7,8-dihydro-5~{h}-pyrido[4,3-d]pyrimidin-2-yl]propanamide
Fc1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc34)c2c1	QWL	(4r)-6,7-dichloro-n-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)c3cccc(n3)C(F)(F)F)C4CC4	QWM	n~2~,n~4~-bis[(1r)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine
Clc1nc2nn[nH]c2cc1Br	QWN	6-bromanyl-5-chloranyl-1~{h}-[1,2,3]triazolo[4,5-b]pyridine
OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O)NC4CC4)c5ncsc35	QWO	(1s,2s)-1-{[4-(cyclopropylcarbamamido)-1,3-benzothiazole-7-carbonyl]amino}-4-hydroxy-2,3-dihydro-1h-indene-2-carboxylic acid
CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)O	QWP	mithramycin
COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(CN4CCCC4)cc3	QWQ	4-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine
CC1(C)CCN(CC1)Cc2ccc3nc(Cn4cc(nn4)c5cc(Br)cc6n[nH]cc56)cn3c2	QWR	2-[[4-(6-bromanyl-2~{h}-indazol-4-yl)-1,2,3-triazol-1-yl]methyl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridine
CC(C)Oc1ccc2cccc(n3cc(NC(N)=O)c(n3)C(N)=O)c2c1	QWS	4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1h-pyrazole-3-carboxamide
COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C5CCCCCC5)C(=O)C4(C)C	QWT	1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1h-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4,4-dimethyl-4,5-dihydro-1h-pyrazol-5-one
C[C@]1(CNc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34	QWU	(3s)-5-chloro-n-(isoquinolin-4-yl)-3-methyl-2,3-dihydro-1h-indole-3-carboxamide
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)CCc2ccccc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	QWV	n-[(2s,3r)-3-hydroxy-1-{[6-o-(3-phenylpropanoyl)-alpha-d-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
Brc1nc2nn[nH]c2c(Br)c1Br	QWW	5,6,7-tris(bromanyl)-1~{h}-[1,2,3]triazolo[4,5-b]pyridine
Nc1cc(NC(=O)NC2CC2)ccc1C(=O)N[C@@H]3[C@@H](Cc4c(O)cccc34)C(O)=O	QWX	(1r,2r)-1-[2-amino-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1h-indene-2-carboxylic acid
Nc1c(sc2nc3CCCCCc3cc12)C(=O)Nc4sc(nn4)c5ccccc5	QWY	3-amino-n-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7,8,9-tetrahydro-5h-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide
COc1ccc(CCOc2cc(ccc2OC)C3=NN(C4CCCCCC4)C(=O)C3(C)C)cc1	QWZ	1-cycloheptyl-3-{4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl}-4,4-dimethyl-4,5-dihydro-1h-pyrazol-5-one
OC(=O)c1cnc2ccccc2n1	QX	quinoxaline-2-carboxylic acid
OC(=O)c1ccccc1Nc2cccc(c2)C#N	QX0	2-(3-cyanoanilino)benzoic acid
COc1ccc(cc1OC)c2cnn3c(N)c(c(NC4CCN(C)CC4)nc23)c5ccccc5	QX1	3-(3,4-dimethoxyphenyl)-n~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
Brc1nc2nc[nH]c2c(Br)c1Br	QX2	5,6,7-tris(bromanyl)-1~{h}-imidazo[4,5-b]pyridine
Clc1cc2NCC[C@@H](C(=O)Nc3cnccc3C4CC4)c2cc1Cl	QX3	(4r)-6,7-dichloro-n-(4-cyclopropylpyridin-3-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
Cc1ccc2OC(=O)C=C(O)c2c1	QX4	4-hydroxy-6-methyl-2h-1-benzopyran-2-one
Nc1cc(NC(=O)NC2CC2)ccc1C(=O)N[C@H]3[C@H](Cc4c(O)cccc34)C(O)=O	QX5	(1s,2s)-1-[2-amino-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1h-indene-2-carboxylic acid
CC(=O)N[C@@H](CNC(=O)c1cc(ccc1C)[S](F)(=O)=O)C(O)=O	QX7	n-acetyl-3-{[5-(fluorosulfonyl)-2-methylbenzene-1-carbonyl]amino}-l-alanine
Brc1ccc(CN2CCN(CC2)Cc3cccc(c3)N4CCC4=O)cc1	QX8	1-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]azetidin-2-one
Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1	QX9	2-(3-chlorophenyl)-n-(6-methylisoquinolin-4-yl)acetamide
O=[S]1(=O)CCCC1	QXB	sulfolane
C(Nc1ncnc2[nH]ccc12)c3ccccn3	QXC	n-[(pyridin-2-yl)methyl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4cccc(O)c4	QXD	5'-deoxy-5'-({[(2r)-2-{[2-({n-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-2-(3-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
O[C@@H]1CC[S](=O)(=O)C1	QXE	3-hydroxythietane-1,1-dioxide
C[S](=O)(=O)N(Cc1ccc(cn1)C(=O)NN)c2cccc(Cl)c2	QXF	~{n}-[[5-(aminocarbamoyl)pyridin-2-yl]methyl]-~{n}-(3-chlorophenyl)methanesulfonamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=O)c4cccc(O)c4N)[C@@H](O)[C@H]3O	QXG	5'-{[(2-amino-3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}-5'-deoxyadenosine
CCC(CC)(C=O)C(=O)Nc1cc(CN2CCN(CC2)Cc3ccc(Br)cc3)cc(CN4CCN(CC4)Cc5ccc(Br)cc5)c1	QXH	~{n}-[3,5-bis[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide
C[C@@H]1N(CCn2cnnc12)C(=O)C[C@]3(CCOc4ccc(Cl)cc34)C(=O)Nc5cncc6ccccc56	QXI	(4s)-6-chloro-n-(isoquinolin-4-yl)-4-{2-[(4r,8s)-8-methyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-2-oxoethyl}-3,4-dihydro-2h-1-benzopyran-4-carboxamide
CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3cccc4ccccc34)c1	QXK	2-ethyl-2-methanoyl-~{n}-[3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide
O=[S]1(=O)CCC[C@H](C1)Nc2ncnc3[nH]ccc23	QXL	(3r)-3-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1lambda~6~-thiane-1,1-dione
[O-]C(=O)C1=CC=C[C@]2(OO[Fe++]O2)C1=N	QXM	(5r,6z)-5-(hydroperoxy-kappao)-5-(hydroxy-kappao)-6-iminocyclohexa-1,3-diene-1-carboxylato(2-)iron
CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(C)CC2)c1	QXN	2-ethyl-2-methanoyl-~{n}-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide
OC(=O)Cn1ccc2ccc(F)cc12	QXO	2-(6-fluoranylindol-1-yl)ethanoic acid
Nc1ccccc1C(=O)N[S](=O)(=O)NC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	QXP	5'-{[(benzenecarbonyl)sulfamoyl]amino}-5'-deoxyadenosine
CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCc3cc4OCOc4cc3C2)c1	QXQ	~{n}-[3-(7,8-dihydro-5~{h}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-2-ethyl-2-methanoyl-butanamide
CC(C)(C)Oc1ccncc1NC(=O)Cc2cccc(Cl)c2	QXR	n-(4-tert-butoxypyridin-3-yl)-2-(3-chlorophenyl)acetamide
O[C@H]1CCCC[C@H]1Nc2ncnc3[nH]ccc23	QXS	(1s,2r)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
CCC1(CC)C(=O)N(C1=O)c2cccc(CN3CCc4cc5OCOc5cc4C3)c2	QXT	1-[3-(7,8-dihydro-5~{h}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-3,3-diethyl-azetidine-2,4-dione
CC(=O)[C@H]1O[C@@H]1c2ccccc2	QXU	1-[(2~{s},3~{r})-3-phenyloxiran-2-yl]ethanone
CSCC[C@@H](N)C(N)=O	QXV	d-methioninamide
Brc1cc2[nH]nnc2nc1Br	QXW	 5,6-dibromo-1h-triazolo[4,5-b]pyridine
FC(F)(F)c1ccncc1NC(=O)Cc2cccc(Cl)c2	QXX	2-(3-chlorophenyl)-n-[4-(trifluoromethyl)pyridin-3-yl]acetamide
CCN1CCN(CC1)C(=O)c2ccc(Cn3nc(C)cc3C)cc2	QXY	{4-[(3,5-dimethyl-1h-pyrazol-1-yl)methyl]phenyl}(4-ethylpiperazin-1-yl)methanone
COc1cc(Nc2ncc3n(n2)c(nc3C)c4[nH]c5ccccc5c4)cc(OC)c1OC	QXZ	7-(1~{h}-indol-2-yl)-5-methyl-~{n}-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
O[C@@H]1CCCC[C@@H]1Nc2ncnc3[nH]ccc23	QY0	(1r,2s)-2-[(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
OC(=O)[C@H](C1CCCC1)c2ccc(OCc3ccc4ccccc4n3)cc2	QY1	(2r)-cyclopentyl{4-[(quinolin-2-yl)methoxy]phenyl}acetic acid
CO\N=C1\NC(=O)C(=[SH]1)Cc2ccc3ncccc3c2	QY2	2-methoxyimino-5-(quinolin-6-ylmethyl)-1,3-thiazol-4-one
Nc1ccc(cc1[S](N)(=O)=O)[S](=O)(=O)N2CCN(CC2)Cc3sc(cc3)c4ccccc4F	QY3	2-azanyl-5-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonyl-benzenesulfonamide
CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](N[S](N)(=O)=O)[C@@H]3C1)CN(C)c4ccccc4	QY4	n-[(8beta,11alpha,12alpha)-8-{[methyl(phenyl)amino]methyl}-1,6:7,14-dicycloprosta-1(6),2,4,7(14)-tetraen-11-yl]sulfuric diamide
CCC(=O)N(CCC(=O)Nc1ccnc(n2ccnc2C)c1Br)c3ccnc(n4ccnc4C)c3Br	QY5	~{n}-[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-3-[[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-propanoyl-amino]propanamide
Clc1ccc2NCC[C@]3(CCCN(C3=O)c4cncc5ccccc45)c2c1	QY6	(3r)-6'-chloro-1-(isoquinolin-4-yl)-2',3'-dihydro-1'h-spiro[piperidine-3,4'-quinolin]-2-one
CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1	QY7	3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1h-indol-2-yl]-2,2-dimethylpropanoic acid
NC1=Nc2[nH]ccc2C(=O)N1	QY8	2-amino-3h,4h,7h-pyrrolo[2,3-d]pyrimidin-4-one
CC(=O)Oc1ccccc1	QY9	phenyl acetate
N[S](=O)(=O)c1ccc(NC(=O)CN2C=CC(=O)NC2=O)cc1	QYA	2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-n-(4-sulfamoylphenyl)acetamide
O=C1NC=Nc2n[nH]c(c3ccccc3)c12	QYB	3-phenyl-1h,4h,5h-pyrazolo[3,4-d]pyrimidin-4-one
OC(=O)[C@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3	QYC	(1r,2s)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1h-indene-2-carboxylic acid
[O-][N+](=O)c1ccc(NC(=O)N2CCS[C@H](C2)c3ccccc3)cc1	QYD	n-(4-nitrophenyl)-2-phenyl-thiomorpholine-4-carboxamide
Nc1ncc(Cl)c2sccc12	QYE	7-chlorothieno[3,2-c]pyridin-4-amine
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]3CC[C@H](CC3)CNC(=O)CN\4CCN(CCN(CCN(CC(O)=O)\C=C\4)CC(O)=O)CC(O)=O)C(O)=O)C(O)=O	QYF	(2~{s})-2-[[(2~{s})-6-[[(2~{s})-3-naphthalen-2-yl-2-[[4-[[2-[(11~{z})-4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid
N[C@@H](CCC(N)=O)C1=NC(=C/c2ccc(O)cc2)/C(=O)N1CC(O)=O	QYG	{(4e)-2-[(1s)-1,4-diamino-4-oxobutyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid
COc1ccc(cc1)c2cc(N)nc(N)n2	QYH	6-(4-methoxyphenyl)pyrimidine-2,4-diamine
CO[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccc(F)cc34	QYI	(4s)-6-chloro-n-(6-fluoroisoquinolin-4-yl)-4-methoxy-3,4-dihydro-2h-1-benzopyran-4-carboxamide
OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3	QYJ	(1s,2s)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1h-indene-2-carboxylic acid
Cn1c(Br)c(C#N)c2c(N)ncnc12	QYK	4-azanyl-6-bromanyl-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CN(C)CCOc1ccc(cc1)[C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]24	QYM	(9beta,11beta,17beta)-11-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1,3,5(10)-triene-3,17-diol
Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)c5[nH]ccn5	QYN	(4s)-6-chloro-2-(1h-imidazole-2-sulfonyl)-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
O[C@H]1CC[C@H](C1)Nc2ncnc3[nH]c4cc(F)ccc4c23	QYO	(1s,3r)-3-[(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol
CCCCCC[C@@]1(CC(=O)Nc2ccc(Br)cc12)C(O)=O	QYP	(4s)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
CO[C@@H](C)c1n2nc(Cl)cc2ncc1Nc3ccc(cc3)[C@H](N(C)C(=O)C4CC[S](=O)(=O)CC4)C(F)(F)F	QYQ	~{n}-[(1~{s})-1-[4-[[2-chloranyl-7-[(1~{s})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-tris(fluoranyl)ethyl]-~{n}-methyl-1,1-bis(oxidanylidene)thiane-4-carboxamide
Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)C5CC5	QYR	(4s)-6-chloro-2-(cyclopropanesulfonyl)-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	QYS	(1s,2s)-2-[(n-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-l-leucyl)amino]-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
O=C1NC(=O)/C(S1)=C/c2ccc3nccnc3c2	QYT	(5e)-5-(quinoxalin-6-ylmethylene)-1,3-thiazolidine-2,4-dione
O[C@@H]1CC[C@@H](C1)Nc2ncnc3[nH]c4cc(F)ccc4c23	QYU	(1r,3s)-3-[(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol
CCNC(=O)c1[nH]c2C(=O)N(C)C=C(c3cc(ccc3Oc4ccc(F)cc4F)[S](C)(=O)=O)c2c1	QYV	4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-n-ethyl-6-methyl-7-oxo-6,7-dihydro-1h-pyrrolo[2,3-c]pyridine-2-carboxamide
Cc1nc(N)c2c([nH]c(c3cccnc3)c2C#N)n1	QYW	4-azanyl-2-methyl-6-pyridin-3-yl-7~{h}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CSCCC(=N)C1=[N+](CC(O)=O)C(=O)C(=N1)Cc2ccc(O)cc2	QYX	2-[4-[(4-hydroxyphenyl)methyl]-2-(3-methylsulfanylpropanimidoyl)-5-oxidanylidene-imidazol-1-ium-1-yl]ethanoic acid
CCNC(=O)c1[nH]c2C(=O)N(C)C=C(c2c1)c3cc(ccc3Oc4c(C)cccc4C)[S](=O)(=O)CC	QYY	4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-n-ethyl-6-methyl-7-oxo-6,7-dihydro-1h-pyrrolo[2,3-c]pyridine-2-carboxamide
Cc1oc(cc1)/C=C2/C(=O)Nc3ccccc23	QYZ	(3~{e})-3-[(5-methylfuran-2-yl)methylidene]-1~{h}-indol-2-one
CN(C)C(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1	QZ0	(4s)-6-chloro-n~4~-(isoquinolin-4-yl)-n~2~,n~2~-dimethyl-3,4-dihydroisoquinoline-2,4(1h)-dicarboxamide
CCCCCCc1cccc(Nc2cccc(F)c2C(O)=O)c1	QZ1	2-fluoro-6-[(3-hexylphenyl)amino]benzoic acid
Cn1cc(cn1)c2cc([nH]n2)C(O)=O	QZ2	3-(1-methylpyrazol-4-yl)-1~{h}-pyrazole-5-carboxylic acid
CCc1cc2NC(=O)C(=C(c3ccc(N[S](C)(=O)=O)cc3)c2c(C)n1)C#N	QZ3	n-[4-(3-cyano-7-ethyl-5-methyl-2-oxo-1h-1,6-naphthyridin-4-yl)phenyl]methanesulfonamide
OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OC3CCC(F)(F)CC3	QZ4	4,4-difluorocyclohexyl [(2s)-3-cyclohexyl-1-({(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
Fc1ccc2c([nH]c3ncnc(NC[C@H]4CC[S]4(=O)=O)c23)c1	QZ6	(2r)-2-{[(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione
CC(C)C[C@H](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	QZ7	n~2~-{[(4,4-difluorocyclohexyl)oxy]carbonyl}-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-leucinamide
Cc1[nH]nc2NC(=O)C=C(c3ccccc3)c12	QZ8	3-methyl-4-phenyl-2,7-dihydropyrazolo[3,4-b]pyridin-6-one
C[C@H](N)[C@@H](O)CCl	QZA	(2r,3s)-3-amino-1-chlorobutan-2-ol
CN(C)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1	QZC	(4s)-6-chloro-2-(dimethylsulfamoyl)-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CCC1(COCOC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	QZD	n~2~-{[(5-ethyl-1,3-dioxan-5-yl)oxy]carbonyl}-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-leucinamide
OC(=O)c1ccc(cc1)C2=C(C#N)C(=O)NC3=C2CCc4c(cccc34)c5c[nH]nc5	QZE	4-[3-cyano-2-oxo-7-(1h-pyrazol-4-yl)-5,6-dihydro-1h-benzo[h]quinolin-4-yl]benzoic acid
OC(=O)[C@]1(F)CN(CC12CCC2)c3ncnc4[nH]c5ccccc5c34	QZF	(8r)-8-fluoro-6-(9h-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
CC(C)C[C@H](NC(=O)O[C@H]1CC[C@@H](CC1)C(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	QZG	n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-n~2~-({[trans-4-(propan-2-yl)cyclohexyl]oxy}carbonyl)-l-leucinamide
C[C@@H](O)[C@H]([C@H]1SC(=C\CCCO)/C(=N1)C(O)=O)C(O)=O	QZH	(5~{z})-2-[1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-(4-oxidanylbutylidene)-2~{h}-1,3-thiazole-4-carboxylic acid
CC(C)(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(O)=O	QZI	2-methyl-2-(pentachlorophenoxy)propanoic acid
CC[C@H]1CC[C@@H](CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	QZJ	n~2~-{[(trans-4-ethylcyclohexyl)oxy]carbonyl}-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-leucinamide
O[P](O)(=O)C(N[S](=O)(=O)c1ccc(cc1)c2ccccc2)[P](O)(O)=O	QZK	{[(biphenyl-4-ylsulfonyl)amino]methanediyl}bis(phosphonic acid)
C[C@@H]1CCN(C1)[S](=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2	QZL	(4s)-6-chloro-n-(isoquinolin-4-yl)-2-[(3r)-3-methylpyrrolidine-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)C(C)(C)NC(=O)OCc3ccccc3)ccc1O	QZM	2-[2-[(cyclohexylmethyl-$l^{3}-oxidanyl)carbonylamino]propan-2-yl]-~{n}-[2-(5-methoxy-4-oxidanyl-cyclohexa-1,3,5-trien-1-yl)ethyl]-5-oxidanyl-6-oxidanylidene-pyrimidine-4-carboxamide
CCCCCCCCCC1=Nc2cc(Cl)ccc2C(=O)N1N	QZN	3-amino-7-chloro-2-nonylquinazolin-4(3h)-one
OC(=O)[C@H]1[C@@H]2CCN(C[C@H]12)c3ncnc4[nH]c5cc(F)ccc5c34	QZO	(1s,6r,7s)-3-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CC(C)Cc1ccc(cc1)C(O)=O	QZP	4-(2-methylpropyl)benzoic acid
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C[C@H](O)C(C)(C)[C@H]5CC[C@@]34C)[C@@H]12)C(O)=O	QZQ	betulinic acid
Cc1sc2ncnc(Nc3ccc(cc3)[S](C)(=O)=O)c2c1	QZR	6-methyl-~{n}-(4-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-amine
Nc1cccc2c(OCCc3cn(CCCOc4cccc(CNC(=O)c5ccc(cc5)[S](N)(=O)=O)c4)nn3)cc(C=O)nc12	QZS	~{n}-[[3-[3-[4-[2-(8-azanyl-2-methanoyl-quinolin-4-yl)oxyethyl]-1,2,3-triazol-1-yl]propoxy]phenyl]methyl]-4-sulfamoyl-benzamide
O=[S]1CCCC1	QZT	thiolane 1-oxide
Clc1ccc2OCC[C@@](CNC(=O)C=C)(C(=O)Nc3cncc4ccccc34)c2c1	QZU	(4r)-6-chloro-n-(isoquinolin-4-yl)-4-[(prop-2-enamido)methyl]-3,4-dihydro-2h-1-benzopyran-4-carboxamide
Cc1ccc2oc(C#Cc3ccc(cc3)C(=O)NCCOCCOCCNC(=O)c4ccc(cc4)C#Cc5oc6ccc(C)cc6c5CC(O)=O)c(CC(O)=O)c2c1	QZV	2,2'-{ethane-1,2-diylbis[oxyethane-2,1-diylcarbamoyl-4,1-phenyleneethyne-2,1-diyl(5-methyl-1-benzofuran-2,3-diyl)]}diacetic acid
Cc1nc2[nH]cc(c3ccnc(N)c3)c2c(OCc4cscc4)n1	QZW	4-[2-methyl-4-(thiophen-3-ylmethoxy)-7~{h}-pyrrolo[2,3-d]pyrimidin-5-yl]pyridin-2-amine
OC(=O)[C@@H]1[C@H]2CCN(C[C@@H]12)c3ncnc4[nH]c5cc(F)ccc5c34	QZX	(1r,6s,7r)-3-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CCN(Cc1ccccc1)C(=O)Nc2cc(sc2C(O)=O)c3ccc(Oc4ccccc4)cc3	QZY	3-{[benzyl(ethyl)carbamoyl]amino}-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid
COc1cccc(c1)C2=CC(=C(C#N)C(=O)N2)c3ccc(cc3)C(O)=O	QZZ	4-[3-cyano-6-(3-methoxyphenyl)-2-oxo-1h-pyridin-4-yl]benzoic acid
OC[C@H](Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c4ccccc4	R	2'-deoxy-n6-(r)styrene oxide adenosine monophosphate
N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc2ccccc2)C(O)=O	R00	n-[(2s,3s)-3-amino-2-hydroxy-4-phenylbutyl]-l-phenylalanine
CN(CC=C)Cc1ccc(cc1)c2ccc(cc2)C(=O)c3ccc(Br)cc3	R01	(4'-{[allyl(methyl)amino]methyl}-1,1'-biphenyl-4-yl)(4-bromophenyl)methanone
Brc1ccc(cc1)C(=O)c2ccc(OC[C@H]3C[C@@H]3CN(CC=C)C4CC4)cc2	R02	{4-[((1s,2s)-2-{[allyl(cyclopropyl)amino]methyl}cyclopropyl)methoxy]phenyl}(4-bromophenyl)methanone
CN(CCCCCCOc1ccc2c(c1)n(C)nc2c3ccc(Br)cc3)CC=C	R03	allyl-{6-[3-(4-bromo-phenyl)-1-methyl-1h-indazol-6-yl]oxy}hexyl)-n-methylamine
CN(CC=C)C\C=C\COc1cc2n(C)nc(c3ccc(Br)cc3)c2cc1F	R04	(2e)-n-allyl-4-{[3-(4-bromophenyl)-5-fluoro-1-methyl-1h-indazol-6-yl]oxy}-n-methyl-2-buten-1-amine
Cc1nc(NCc2c(F)cccc2F)c3c([nH]cc3c4ccnc(N)c4)n1	R05	5-(2-azanylpyridin-4-yl)-~{n}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{h}-pyrrolo[2,3-d]pyrimidin-4-amine
ClCC(=O)N1CN(CN(C1)C(=O)CCl)C(=O)CCl	R06	1-[3,5-bis(2-chloranylethanoyl)-1,3,5-triazinan-1-yl]-2-chloranyl-ethanone
C[C@@H](N1CN([C@H]2c3ccccc3CSc4ccccc24)N5C=CC(=O)C(=C5C1=O)O)C(F)(F)F	R07	1-[(11s)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2r)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1h-pyrido[2,1-f][1,2,4]triazine-4,6-dione
Cn1nccc1C(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2	R08	(4s)-6-chloro-n-(isoquinolin-4-yl)-2-(1-methyl-1h-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
COc1ccc2cc(ccc2c1)c3n(C)c(nc3c4ccncc4)c5ccc(cc5C)[S](C)(=O)=O	R09	4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1h-imidazol-4-yl}pyridine
OC(=O)C[C@H]1CN(CC2(CCC2)O1)c3ncnc4[nH]c5cc(F)ccc5c34	R0A	[(6s)-8-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid
CCCCC1=C(N[C@H](S1)[C@@H]([C@@H](C)O)C(O)=O)C(O)=O	R0B	(2~{r})-2-[(2~{s},3~{r})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-butyl-2,3-dihydro-1,3-thiazole-4-carboxylic acid
CO[C@H](C(=O)Nc1sc(N[C@@H]2CCN(C2)c3cccnn3)nn1)c4ccccc4	R0C	(2~{s})-2-methoxy-2-phenyl-~{n}-[5-[[(3~{r})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide
Clc1ccc2N=CC3(CCN(CC3)C(=O)[C@H]4COc5ccccc5O4)c2c1	R0D	(5-chloro-1'h-spiro[indole-3,4'-piperidin]-1'-yl)[(2r)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone
CC(C)C[C@@H]1C=C[C@H]2CCN[C@@H]2C(=O)N1CC(O)=O	R0E	prom-17
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1	R0F	(4s)-6-chloro-n-(isoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
N[C@@H]1CCCN(C1)[C@@H]2Cc3ccccc3[C@H]2Oc4ccc(cc4)C#N	R0G	4-({(1r,2r)-2-[(3r)-3-aminopiperidin-1-yl]-2,3-dihydro-1h-inden-1-yl}oxy)benzonitrile
COC(=O)[C@]1(CO)CCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23	R0H	methyl (3r)-1-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate
Cn1c(c[n+](C)c1[Pt++]2(C)N3C(=CC=C4C=CC5=CC=C(C)N2C5=C34)C)c6[nH]nnc6.C=C	R0I	1-[1,3-dimethyl-4-(1~{h}-1,2,3-triazol-5-yl)imidazol-1-ium-2-yl]-1,2',11'-trimethyl-spiro[1$l^{6}-platinacycloprop-2-ene-1,15'-1,12-diaza-15$l^{6}-platinatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-2,4,6,8,10,13-hexaene]
FC(F)(F)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)nc5nc(Cl)ccc15	R0J	3-{[5-chloro-1-(4,4,4-trifluorobutyl)-1h-imidazo[4,5-b]pyridin-2-yl]methyl}-1-cyclopropyl-1,3-dihydro-2h-imidazo[4,5-c]pyridin-2-one
N[C@@H](CCC(=O)N[C@@H](CCCC(O)=O)C(O)=O)C(O)=O	R0K	(2~{s})-2-[[(4~{s})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanedioic acid
OC(=O)[C@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23	R0L	(2r)-4-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)morpholine-2-carboxylic acid
CC/C=C/C=C/C(O)=O	R0M	(2e,4e)-hepta-2,4-dienoic acid
C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(cc2)[S@](=N)(=O)C3CC3)ncc1C(F)(F)F	R0N	roniciclib
CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Nc4nc(nc5n(C)ncc45)c6cccnc6)c3)cc2C(F)(F)F	R0O	4-methyl-~{n}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
C[S](=O)(=O)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)cc5cnccc15	R0P	1-cyclopropyl-3-({1-[3-(methylsulfonyl)propyl]-1h-pyrrolo[3,2-c]pyridin-2-yl}methyl)-1,3-dihydro-2h-imidazo[4,5-c]pyridin-2-one
COC(=O)NC[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34	R0Q	methyl ({(4r)-6-chloro-4-[(isoquinolin-4-yl)carbamoyl]-3,4-dihydro-2h-1-benzopyran-4-yl}methyl)carbamate
OC(=O)[C@]1(F)CN(CC12COC2)c3ncnc4[nH]c5cc(F)ccc5c34	R0R	(8r)-8-fluoro-6-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid
COc1ccc(cc1OC)N2C(=O)N(Cc3cc4cc(Cl)ccc4n3CCCC#N)c5cnccc25	R0S	4-(5-chloro-2-{[1-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydro-3h-imidazo[4,5-c]pyridin-3-yl]methyl}-1h-indol-1-yl)butanenitrile
Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(cc(c4)C(F)(F)F)n5cnc(C)c5)nc(nc12)c6cccnc6	R0T	4-methyl-~{n}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
COc1c(O)cc2OC=C(C(=O)c2c1O)c3ccc(O)cc3	R0U	3-(4-hydroxyphenyl)-6-methoxy-5,7-bis(oxidanyl)chromen-4-one
OC(=O)[C@@]1(F)CN(CC12COC2)c3ncnc4[nH]c5cc(F)ccc5c34	R0W	(8s)-8-fluoro-6-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid
COc1cc(NC(=O)c2ccc(C)c(Nc3nc(nc4n(C)ncc34)c5cccnc5)c2)cc(OC)c1	R0X	~{n}-(3,5-dimethoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
COc1cc2C=NN([C@@H](C3CC3)c2cc1OC)C(=O)\C=C\c4cc(Cc5cnc(N)nc5N)cc(OC)c4OC	R0Y	(2e)-1-[(1s)-1-cyclopropyl-6,7-dimethoxy-3,4-dihydrophthalazin-2(1h)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one
COc1cccc2C(=O)c3cccc(C(=O)Nc4ccc(CCN5CCc6cc(OC)c(OC)cc6C5)cc4)c3Nc12	R0Z	elacridar
O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)C(O)=O	R10	5-o-phosphono-d-ribonic acid
Cn1c(CNc2ccc(cc2)C(N)=N)nc3cc(Cn4c(C)nc5ccccc45)ccc13	R11	4-{[1-methyl-5-(2-methyl-benzoimidazol-1-ylmethyl)-1h-benzoimidazol-2-ylmethyl]-amino}-benzamidine
CC(=C/C=C/C(C)=C/C(O)=O)\C=C\c1c(C)cc(O)c(C)c1C	R12	(2e,4e,6e,8e)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CC(/C=C/C=C(C)/c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(O)=O	R13	3-methyl-7-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-octa-2,4,6-trienoic acid
CCN(CC)CCC(=O)Nc1cccc(c1)c2cn(nn2)c3ccc4cc5ccc(cc5nc4c3)n6cc(nn6)c7cccc(NC(=O)CCN(CC)CC)c7	R14	n,n'-[acridine-3,6-diylbis(1h-1,2,3-triazole-1,4-diylbenzene-3,1-diyl)]bis[3-(diethylamino)propanamide]
Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2	R15	n,n'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesulfonamide)
CCCCCCCCCCCCCCCC	R16	hexadecane
CN(CC=C)C\C=C\COc1ccc2c(occ2c3ccc(Br)cc3)c1	R17	allyl-{4-[3-(4-bromo-phenyl)-benzofuran-6-yloxy]-but-2-enyl}-methyl-amine
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C	R18	(17beta)-17-hydroxy-17-methylestra-4,9,11-trien-3-one
CN(CCCCCCOc1ccc2c(occ2c3ccc(Br)cc3)c1)CC=C	R19	allyl-{6-[3-(4-bromo-phenyl)-benzofuran-6-yloxy]-hexyl-}-methyl-amin
CC1(C)C=C(CSSC[C@H](N)C(O)=O)C(C)(C)[N+]1=O	R1A	3-{[(2,2,5,5-tetramethyl-1-oxo-2,5-dihydro-1h-pyrrolium-3-yl)methyl]disulfanyl}-d-alanine
CC1=C(CS[S](C)(=O)=O)C(C)(C)N([O])C1(C)C	R1B	s-[(1-oxyl-2,2,4,5,5-pentamethyl-2,5-dihydro-1h-pyrrol-3-yl)methyl] methanesulfonothioate
c1ccc2c(c1)ccc3c4ccccc4C5=N[Rh]67(N=C5c23)([n+]8ccccc8c9cccc[n+]69)[n+]%10ccccc%10c%11cccc[n+]7%11	R1C	bis(2,2'-bipyridine-kappa~2~n~1~,n~1'~)[chrysene-5,6-diiminato(2-)-kappa~2~n,n']rhodium(4+)
COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C(F)(F)F)ccc1O	R1D	5-hydroxy-n-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
O[C@H]1CC(F)(F)C[C@@H]1O	R1E	trans-4,4-difluorocyclopentane-1,2-diol
CC1(C)N([O])C(C)(C)C(=C1CS[S](C)(=O)=O)c2ccccc2	R1F	s-[(1-oxyl-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1h-pyrrol-3-yl)methyl] methanesulfonothioate
FC(F)(F)Oc1ccc(CN2CCN(CC2)[S](=O)(=O)C=C)cc1	R1G	1-(ethenylsulfonyl)-4-{[4-(trifluoromethoxy)phenyl]methyl}piperazine
COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c5cnc6ccccc6c5)cc3)Cc2cc1OC	R1H	tariquidar
COCCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1	R1I	(4s)-6-chloro-n-(isoquinolin-4-yl)-2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Fc1cc(CN2CCN(C[C@@H]2COCC#C)[S](=O)(=O)C=C)ccc1OC(F)(F)F	R1J	(2r)-4-(ethenylsulfonyl)-1-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}-2-{[(prop-2-yn-1-yl)oxy]methyl}piperazine
CC(C)(\C=C(C#N)\C(=O)N1CCC[C@H](C1)n2nc(c3ccc(Oc4ccccc4)cc3F)c5c(N)ncnc25)N6CCN(CC6)C7COC7	R1L	(2e)-2-{(3r)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
Fc1cc(CN2CCN(CC2)[S](=O)(=O)C=C)ccc1OC(F)(F)F	R1M	1-(ethenylsulfonyl)-4-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}piperazine
CC1C(C)C(C)C(C)C1C.Cn2c([Rh]Cl)[n](C)c3ccccc23	R1N	2-(1-chloranyl-2,3,4,5,6-pentamethyl-1$l^{7}-rhodapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexan-1-yl)-1,3-dimethyl-benzimidazole
Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CCCCN)C(O)=O)c1O	R1O	n~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-d-lysine
OC[C@H]1O[C@H](O[P](O)(O)=O)[C@H](O)[C@@H]1O	R1P	1-o-phosphono-alpha-d-ribofuranose
CC[C@]1(O)C[C@@H]2C[N@](CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1	R1Q	vincristine
CC(C)[C@H]1COC(=O)N1c2nc(N[C@@H](C)c3ccc(cc3)N4CCC(CC4)N[S](=O)(=O)CCSCC(C[N+](C)(C)C)C=O)ncc2F	R1R	[2-[2-[[1-[4-[(1s)-1-[[5-fluoranyl-4-[(4s)-2-oxidanylidene-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperidin-4-yl]sulfamoyl]ethylsulfanylmethyl]-3-oxidanylidene-propyl]-trimethyl-azanium
Clc1ccc2nc(N[S](=O)(=O)c3csc4ccccc34)sc2c1	R1S	n-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-3-sulfonamide
C[C@@H](O)c1sc(CCO[P@@](O)(=O)O[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N	R1T	2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1r)-1-hydroxyethyl]-3-methyl-2-thienyl}ethyl trihydrogen diphosphate
Cn1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c12	R1U	2-(3-chlorophenyl)-n-(1-methyl-1h-pyrazolo[4,3-c]pyridin-7-yl)acetamide
CC(C)=CCC/C(C)=C/CN[C@@H](CCC(O)=O)C(O)=O	R1V	n-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-l-glutamic acid
CCC(=O)Nc1cc(ccc1C)c2c([nH]c3nccc(Cl)c23)c4ccc(cc4)N5CCN(C)CC5	R1W	~{n}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{h}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide
OC[C@H]1OC[C@H](O)[C@@H]1O	R1X	1,4-anhydro-d-ribitol
NC(=N)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O	R1Y	1-beta-d-ribofuranosyl-1h-1,2,4-triazole-3-carboximidamide
[Ru]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccccc6c7ccccn|27)|n8cccc9c8c%10n|3cccc%10c%11nc%12ccccc%12nc9%11	R1Z	delta-[ru(bpy)2dppz]2+
Cc1cccc(c1)c2c[nH]nn2	R20	4-(3-methylphenyl)-1h-1,2,3-triazole
N[S](=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1	R21	2-(3-chloro-4-hydroxyphenyl)-n-[2-(4-sulfamoylphenyl)ethyl]acetamide
CC1=C(CSCc2occc2)C(=C(I)C(=O)N1)Oc3cc(C)cc(C)c3	R22	4-(3,5-dimethylphenoxy)-5-(furan-2-ylmethylsulfanylmethyl)-3-iodo-6-methylpyridin-2(1h)-one
CN([C@H]1CC[C@@H](CC1)c2ccc(CN3CCCCC3)cc2)C(=O)Oc4ccc(Cl)cc4	R23	methyl-[4-(4-piperidine-1-ylmethyl-phenyl)-cyclohexyl]-carbaminic acid-(4-chlorophenyl)-ester
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccnc5ccc(cc45)[N+]([O-])=O)c3)C(C)(C)C	R24	1-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]-3-{3-[(6-nitroquinolin-4-yl)amino]phenyl}urea
COc1cc(ccc1Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)N5CCC(N)CC5	R25	propan-2-yl 2-[[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
OC(=O)c1nc2ccc(cc2nc1NCc3ccc(cc3)C#N)C(F)(F)F	R26	3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C/C(=C/[C@@H](CC=C)C(\C[C@H](O)[C@H]2C)=N/NC(C)=O)C)OC)[C@H](C[C@H]4C)OC	R27	n'-[(3s,4r,5s,8r,9e,12s,14s,15r,16s,18r,19r,26as)-5,19-dihydroxy-3-{(1e)-1-[(1r,3r,4r)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7h-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide
CCC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C	R28	propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
O[B-]1(O)OCc2ccc(NC(=O)NCc3ccccc3)cc12	R29	1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(phenylmethyl)urea
Cc1ccc2oc(C#Cc3cccc(c3)C(=O)NCCN4CCN(CC4)C(=O)c5cccc(c5)C#Cc6oc7ccc(C)cc7c6CC(O)=O)c(CC(O)=O)c2c1	R2A	(2-{[3-(4-{2-[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzene-1-carbonyl)amino]ethyl}piperazine-1-carbonyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid
OC[C@H]1OC=C(O)[C@@H]1O	R2B	1,4-anhydro-d-erythro-pent-1-enitol
COc1ccc(Nc2ccc(Oc3ccccc3)cc2)c(c1)C(O)=O	R2C	5-methoxy-2-[(4-phenoxyphenyl)amino]benzoic acid
OC(=O)Cc1sc2nc3ccccc3n2c1c4ccc(Cl)cc4	R2D	[3-(4-chlorophenyl)[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic acid
CCC(=O)N1CCC(CC1)Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC	R2E	1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one
CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCn5cc(CO[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)nn5	R2F	2-[2-[4-[[(2r,3s,4r,5s,6s)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9h-xanthen-9-yl]benzoate
OC[C@@H]1OC=C[C@H]1O	R2G	2,5-anhydro-4-deoxy-d-erythro-pent-4-enitol
Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(F)c3)NC2=O)cc1	R2H	3-fluoro dicyclotyrosine
Fc1ccc(cc1)N2CN(c3ccc(F)cc3)[Ru]45OCO[Ru]24OCO5	R2I	9,11-bis(4-fluorophenyl)-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane
CNCc1nn(C)c2ccccc12	R2J	n-methyl-1-(1-methyl-1h-indazol-3-yl)methanamine
[Na]OC(=O)CC(=O)O[Na]	R2K	(3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium
CNc1cncc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc23)c1C	R2L	(4r)-6-chloro-n-[4-methyl-5-(methylamino)pyridin-3-yl]-3,4-dihydro-2h-1-benzopyran-4-carboxamide
Cn1c(cc2cc(Br)ccc12)C(O)=O	R2N	5-bromo-1-methyl-1h-indole-2-carboxylic acid
Fc1ccc(NC2=NCCN2)cc1	R2O	n-(4-fluorophenyl)-4,5-dihydro-1h-imidazol-2-amine
N[C@H](Cc1nsnc1O)C(O)=O	R2P	(2r)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-yl)propanoic acid
N#Cc1cccc(c1)c2ccc3nc(cn3c2)c4ccccc4	R2Q	3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile
N[Ru](N)(N)(N)(N)O[Ru](N)(N)(N)(N)O[Ru](N)(N)(N)(N)N	R2R	ruthenium(6+) azanide pentaamino(oxido)ruthenium (1/4/2)
Clc1ccc2nc(N[S](=O)(=O)c3sc4ccccc4c3)sc2c1	R2S	n-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-sulfonamide
N[C@@H]([C@@H](O)[C@H](O)C(N)=O)C(O)=O	R2T	beta,gamma-dihydroxyglutamine
O[Ru](O)(O)[Ru](O)(O)O	R2U	ru2-(oh)6 cluster
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=O)c4cccc(O)c4)[C@@H](O)[C@H]3O	R2V	5'-deoxy-5'-{[(3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}adenosine
N[S](=O)(=O)c1ccc(NC(=S)NCCCOc2ccccc2)cc1	R2W	4-(3-(3-phenoxypropyl)thioureido)benzenesulfonamide
Clc1cccc(c1)[C@@H](NC(=O)[C@@H]2CC[C@@H](O2)C(=O)N3CCCC3)C(=O)Nc4cncc5ccccc45	R2X	(2s,5r)-n-{(1r)-1-(3-chlorophenyl)-2-[(isoquinolin-4-yl)amino]-2-oxoethyl}-5-(pyrrolidine-1-carbonyl)oxolane-2-carboxamide (non-preferred name)
CC(C)C[C@@H](NC1CCCCC1)C(=O)N2CC(F)(F)C[C@H]2C(=O)NCc3ccc4c(N)nccc4c3	R2Y	n-cyclohexyl-d-leucyl-n-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-l-prolinamide
NC(=N)NCCC[C@H](NC(=O)[C@@H]\1CCCC\1=C/[C@H](CO[P](O)(O)=O)NC=O)C(N)=O	R2Z	n~2~-({(1r,2z)-2-[(2r)-2-(formylamino)-3-(phosphonooxy)propylidene]cyclopentyl}carbonyl)-l-argininamide
CCC(=O)Nc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34	R30	n-{4-[(1h-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide
COCCCOc1ccccc1N2CCN(C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)CC2=O	R31	(2s,4s,5s)-5-amino-n-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)C(=O)NCC(C)(C)C(N)=O	R32	(2s,4s,5s)-5-amino-n-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide
CC(=O)[C@H](CCCNC(N)=N)NC(=O)CN	R33	n-[(3s)-6-carbamimidamido-2-oxohexan-3-yl]glycinamide
Cn1ccc2cc(ccc12)c3cc4nc([nH]c4cc3Cl)Oc5ccc(C)c(c5)C(=O)NO	R34	5-{[6-chloro-5-(1-methyl-1h-indol-5-yl)-1h-benzimidazol-2-yl]oxy}-n-hydroxy-2-methylbenzamide
CC(C)(C)[C@@H](CC(O)=O)C(O)=O	R35	(2r)-2-tert-butylbutanedioic acid
CC(C)C[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc2c(C)cccc2C)NC(=O)c3cccc(N)c3	R36	4-amino-n-{4-[2-(2,6-dimethyl-phenoxy)-acetylamino]-3-hydroxy-1-isobutyl-5-phenyl-pentyl}-benzamide
CC(C)C[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc2c(C)cccc2C)NC(=O)c3ccc(N)cc3	R37	3-amino-n-{4-[2-(2,6-dimethyl-phenoxy)-acetylamino]-3-hydroxy-1-isobutyl-5-phenyl-pentyl}-benzamide
C[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O	R38	(2~{r})-3-(1~{h}-indol-3-yl)-2-[[(2~{s})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)cc3)C(C)(C)C	R39	1-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea
CC(C)[C@@H](N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(=O)N3CCOCC3	R3A	1-carbamimidamido-4-chloro-n-[(2r)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide
COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OCCCOc6cccc2c6)c(OC)c5)cc1OC	R3B	(2s,9s,12r)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-24,27-dimethoxy-11,18,22-trioxa-4-azatetracyclo[21.2.2.113,17.04,9]octacosa-1(25),13(28),14,16,23,26-hexaene-3,10-dione
O[Ru](O)(O)O.O[Ru](O)(O)O	R3D	ru2-(oh)8 cluster
COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OCCOC\C=C/COc6cccc2c6)c(OC)c5)cc1OC	R3E	(2s,9s,12r,20z)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-28,31-dimethoxy-11,18,23,26-tetraoxa-4-azatetracyclo[25.2.2.113,17.04,9]dotriaconta-1(29),13(32),14,16,20,27,30-heptaene-3,10-dione
CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCn5cc(CO[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)nn5	R3F	2-[2-[2-[4-[[(2r,3s,4r,5s,6s)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9h-xanthen-9-yl]benzoate
CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCn5cc(CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)nn5	R3G	2-[2-(2-{4-[(alpha-d-glucopyranosyloxy)methyl]-1h-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethyl 2-[3,6-bis(diethylamino)-9h-xanthen-9-yl]benzoate
O[Ti](O)(O)O	R3H	tetrakis(oxidanyl)titanium
Fc1ccc2cncc(N3CC[C@]4(COc5ccc(Cl)cc45)C3=O)c2c1	R3I	(3s)-5-chloro-1'-(6-fluoroisoquinolin-4-yl)-2h-spiro[[1]benzofuran-3,3'-pyrrolidin]-2'-one
COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)C(C)(C)NC(=O)OCc3ccccc3)ccn1	R3J	benzyl [2-(5-hydroxy-4-{[2-(2-methoxypyridin-4-yl)ethyl]carbamoyl}-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate
OC(=O)c1ccc(nc1)C(O)=O	R3K	pyridine-2,5-dicarboxylic acid
Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(C)c4)nc(nc12)c5cccnc5	R3L	4-methyl-~{n}-(3-methylphenyl)-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCn5cc(CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)nn5	R3M	2-[2-(2-{4-[(alpha-d-mannopyranosyloxy)methyl]-1h-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethyl 2-[3,6-bis(diethylamino)-9h-xanthen-9-yl]benzoate
C[C@@H](O)[C@H]([C@H]1S[C@H]([C@H]2CCCO2)C(=N1)C(O)=O)C(O)=O	R3N	(2r,5s)-2-[(1s,2r)-1-carboxy-2-hydroxy-propyl]-5-[(2r)-tetrahydrofuran-2-yl]-2,5-dihydrothiazole-4-carboxylic acid
COC(=O)c1ccccc1C(O)=O	R3O	2-methoxycarbonylbenzoic acid
CC(C)N1CCC(CC1)NC(=O)c2c(Cl)cccc2Cl	R3P	2,6-dichloro-n-[1-(propan-2-yl)piperidin-4-yl]benzamide
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](O)C(=C1C5(C)C)C	R3Q	[(1~{s},2~{s},3~{r},4~{s},7~{r},9~{s},10~{s},12~{r},15~{s})-4,12-diacetyloxy-10,14,16,16-tetramethyl-1,9,15-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
CCC(=O)n1c2ccccc2c3cc(C=O)ccc13	R3R	 9-propanoyl-9h-carbazole-3-carbaldehyde, bound form
Oc1ccc(cc1)/C=C/c2cc(O)cc(O[S](O)(=O)=O)c2	R3S	resveratrol-3-o-sulfate
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)CBr)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C	R3T	[(1~{s},2~{s},3~{r},4~{s},7~{r},9~{s},10~{s},12~{r},15~{s})-4-acetyloxy-15-[(2~{r},3~{s})-3-(2-bromanylethanoylamino)-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
CC[C@H]1[C@@H](O)[C@H]2[C@H]3CC[C@H]([C@H](C)CCC(=O)N[S](=O)(=O)c4ccc(OC(F)(F)F)cc4)[C@@]3(C)CC[C@@H]2[C@@]5(C)CC[C@@H](O)[C@H](F)[C@@H]15	R3U	(4~{r})-4-[(3~{r},4~{r},5~{s},6~{r},7~{r},8~{s},9~{s},10~{r},13~{r},14~{r},17~{r})-6-ethyl-4-fluoranyl-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{h}-cyclopenta[a]phenanthren-17-yl]-~{n}-[4-(trifluoromethyloxy)phenyl]sulfonyl-pentanamide
C[C@H]1CCN(CCOc2ccc(cc2)[C@H]3[C@H](CCc4cc(O)ccc34)c5ccccc5)C1	R3V	(5r,6s)-5-(4-{2-[(3s)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
OC(=O)CCl	R3W	chloroacetic acid
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2	R3X	resveratrol-3-o-glucuronide
Cc1cc(Cl)cc(c1O[C@@H]2CNC[C@@H]2F)c3ccnc4cc(CN5C(=O)CCC5=O)sc34	R3Y	1-{[7-(5-chloro-2-{[(3r,4s)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1h-pyrrole-2,5-dione
ON1C(=O)N(C[C@H]2COc3ccccc3O2)c4ccsc4C1=O	R3Z	1-[(2s)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1h,3h)-dione
NC(=N)NCCC[C@H](NC(=O)OCc1ccccc1)C(O)=O	R40	n~2~-[(benzyloxy)carbonyl]-l-arginine
Nc1cc(ccn1)c2cc(Cl)cc3C[C@@H](Oc23)C(=O)N4CCNCC4	R41	[(2r)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
COC(=O)CC(=C)C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(C)=O)C(=O)[C@H](O)C(=C1C)C2(C)C)c6ccccc6	R42	[(1~{s},2~{s},3~{r},4~{s},7~{r},9~{s},10~{s},12~{r},15~{s})-4-acetyloxy-15-[(2~{r},3~{s})-3-[(4-methoxy-2-methylidene-4-oxidanylidene-butanoyl)amino]-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)N5CC(C5)C#N	R43	(4s)-6-chloro-2-(3-cyanoazetidine-1-sulfonyl)-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Clc1cc2C[C@@H](Oc2c(c1)c3ccnc4cc(CN5C(=O)CCC5=O)sc34)C(=O)N6CCNCC6	R44	1-({7-[(2r)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)-1h-pyrrole-2,5-dione
NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3	R45	n-{(2s)-3-[(s)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-l-alpha-glutamyl-l-al pha-glutamine
CN(CCCCCCOc1ccc(cc1)c2nsc3cc(Br)ccc23)CC=C	R46	n-{6-[4-(6-bromo-1,2-benzisothiazol-3-yl)phenoxy]hexyl}-n-methyl-2-propen-1-amine
NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3)C[P](O)(=O)c4ccc(Br)cc4	R47	n-[(2s)-3-[(s)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-l-alpha-glutamyl-l-alpha-glutamine
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ncnc5ccc(N)cc45)c3)C(C)(C)C	R48	1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]urea
Cc1cccc(c1)n2nc(cc2NC(=O)Nc3ccc(Nc4ccnc5ccc(N)cc45)cc3)C(C)(C)C	R49	1-{4-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1h-pyrazol-5-yl]urea
CN(C)c1cccc(OCCCCC2=CCN3C4=C5N(C=CC=C5C=C[C@H]24)[Ru]367(N8CCCC[C@H]8[C@H]9CCCCN69)N%10CCCC[C@@H]%10[C@@H]%11C=CCCN7%11)c1	R4A	bis[1h,1'h-2,2'-bipyridinato(2-)-kappa~2~n~1~,n~1'~]{3-[4-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~n~1~,n~10~)butoxy]-n,n-dimethylanilinato(2-)}ruthenium
C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3)C[P](O)(=O)c4ccc(Br)cc4)C(N)=O	R4B	n-[(2s)-3-[(r)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-l-a lanyl-l-alaninamide
C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3)C(N)=O	R4C	n-{(2s)-3-[(r)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-l-alanyl-l-alaninamid e
C[C@H](Cc1ccccc1)C(=O)N2CCC(O)(CC2)CN3C=Nc4ccccc4C3=O	R4D	3-({4-hydroxy-1-[(2r)-2-methyl-3-phenylpropanoyl]piperidin-4-yl}methyl)quinazolin-4(3h)-one
CCCCCC1=Cc2c(N)cccc2C(=O)N1	R4E	5-amino-3-pentylisoquinolin-1(2h)-one
CC(C)C(=O)n1cc(C=O)c2ccccc12	R4F	 1-(2-methylprop-2-enoyl)-1h-indole-3-carbaldehyde, bound form
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2ccc(cc2)/C=C/c3cc(O)cc(O)c3	R4G	resveratrol-4'-o-glucuronide
COc1ccc(cc1OCc2ccc(cc2)c3[nH]nnn3)[C@H]4NN(C5CCCCCC5)C(=O)C4(C)C	R4H	2-cycloheptyl-5-[4-methoxy-3-[[4-(1~{h}-1,2,3,4-tetrazol-5-yl)phenyl]methoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one
CCC[C@H]1CN(CC(=O)N2CCc3ccccc23)CC4=C1NC(=O)C(=C4c5ccc(C)cc5)C#N	R4I	(8~{s})-6-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]-4-(4-methylphenyl)-2-oxidanylidene-8-propyl-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
OC[C@@](O)(CCl)c1sc2c(c1)nccc2c3cc(Cl)cc4C[C@@H](Oc34)C(=O)N5CCNCC5	R4J	[(2r)-5-chloro-7-{2-[(2s)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
N[C@@H]([C@@H](O)[C@]1(O)C(=O)Nc2ccccc12)C(O)=O	R4K	(2s,3r)-2-azanyl-3-hydroxy-3-[(3s)-3-hydroxy-2-oxo-1h-indol-3-yl]propanoic acid
COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5CCCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7	R4L	11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one
C[C@@H]1CC\C(=C/C(C)=C\CC/C(C)=C/C(O)=O)c2ccccc12	R4M	(2e,6z,8e)-3,7-dimethyl-8-[(4r)-4-methyl-3,4-dihydronaphthalen-1(2h)-ylidene]octa-2,6-dienoic acid
Clc1cccc(CN2C(=O)CSc3ccc(cc23)C(=O)NC[C@H]4COc5ccccc5O4)c1	R4N	4-[(3-chlorophenyl)methyl]-n-[[(3s)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanylidene-1,4-benzothiazine-6-carboxamide
COC(=O)c1sccc1[S](=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2	R4O	methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate
Cn1nnc2cc(cc(C(O)=O)c12)c3ccc(cc3)c4ccccc4C	R4P	1-methyl-5-(2'-methyl[1,1'-biphenyl]-4-yl)-1h-benzotriazole-7-carboxylic acid
C[C@@H](Oc1ccc2c(OC(=O)C=C2c3ccc(F)cc3Cl)c1)C(=O)N4CCC[C@H](C4)C(O)=O	R4Q	(3~{r})-1-[(2~{r})-2-[4-(2-chloranyl-4-fluoranyl-phenyl)-2-oxidanylidene-chromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CC(C)C(=O)n1cc(C=O)c2c1cccc2c3ccc(cc3)N4CCN(C)CC4	R4R	4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylprop-2-enoyl)-1h-indole-3-carbaldehyde, bound form
OCCn1cc(Nc2ncc(F)c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)C5CC5)cn1	R4S	n-[(1s,5r)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1h-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide
[NH3+]c1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](S)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P@](S)(=O)O[C@H]4[C@H]3F)n6cnc7c([NH3+])ncnc67	R4T	9-[(1~{r},3~{r},6~{r},8~{r},9~{r},10~{r},12~{r},15~{r},17~{r},18~{r})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine
Nc1nc(NC2CCCCC2)c3c[nH]nc3n1	R4U	~{n}4-cyclohexyl-2~{h}-pyrazolo[3,4-d]pyrimidine-4,6-diamine
C[C@@H]1[C@@H]2CN(C[C@]12NC(=O)[C@@H]3CC3(F)F)c4nc(Nc5cnn(C)c5)ncc4F	R4V	(1s)-2,2-difluoro-n-[(1s,5r,6r)-3-{5-fluoro-2-[(1-methyl-1h-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
CC[S](C)(=O)=O	R4W	1-methylsulfonylethane
Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)N5CCC5	R4X	(4s)-2-(azetidine-1-sulfonyl)-6-chloro-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OCCn1cc(Nc2ncc(F)c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)[C@H]5C[C@@H]5C#N)cn1	R4Y	(1s,2s)-2-cyano-n-[(1s,5r)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1h-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
CCc1cc(C(O)=O)c2C=CC(=O)c2c1	R4Z	6-ethyl-1-oxidanylidene-indene-4-carboxylic acid
CC(C)C(=O)n1cc(C)c2c1cncc2c3ccc4CN(C)CCc4c3	R50	 2-methyl-1-[(4p)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1h-pyrrolo[2,3-c]pyridin-1-yl]prop-2-en-1-one, bound form
O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)C=O	R51	5-o-phosphono-d-ribose
O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)C=O	R52	5-o-phosphono-d-ribose
Cc1[nH]c(C(=O)Nc2sc3cc(cc(N4CCOCC4)c3n2)C(O)=O)c(Cl)c1Cl	R53	2-[[3,4-bis(chloranyl)-5-methyl-1~{h}-pyrrol-2-yl]carbonylamino]-4-morpholin-4-yl-1,3-benzothiazole-6-carboxylic acid
C[C@H]1CCCN1CCOc2ccc(cc2)[C@H]3[C@H](CCc4cc(O)ccc34)c5ccccc5	R54	(5r,6s)-5-(4-{2-[(2s)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CC1(C)CCN(CC1)c2ccc(O)c(c2)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5	R55	n-[4-({4-[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl}amino)azepan-3-yl]isonicotinamide
NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](N[S](=O)(=O)Cc3ccccc3)C(=O)N12	R56	5-oxo-6-phenylmethanesulfonylamino-hexahydro-thiazolo[3,2-a]pyridine-3-carboxylic acid (3-guanidino-propyl)-amide
COc1ccc(CNc2nc3cc(ccc3nc2C(O)=O)C(F)(F)F)cc1F	R57	3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
CCOc1ccc(CNc2nc3cc(ccc3nc2C(O)=O)C(F)(F)F)cc1	R58	3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
C[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	R59	(2~{s})-3-(1~{h}-indol-3-yl)-2-[[(2~{s})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid
CN(C)c1cccc(OCCCCCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[C@H]8[C@H]9CCCCN69)N%10CCCC[C@@H]%10[C@@H]%11C=CCCN7%11)c1	R5A	ruthenium wire, 5 carbon linker
CN(C)c1cccc(OCCCCCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[C@@H]8[C@@H]9CCCCN69)N%10CCCC[C@@H]%10[C@@H]%11C=CCCN7%11)c1	R5B	ruthenium wire wc5
CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O	R5C	(4-nitrophenyl) butanoate
OCCn1cc(Nc2ncc(F)c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)[C@@H]5C[C@H]5C#N)cn1	R5D	(1r,2r)-2-cyano-n-[(1s,5r)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1h-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
CCCN(CCc1sccc1)[C@H]2CCc3c(O)cccc3C2	R5F	rotigotine
ONC(=O)c1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1	R5G	n-hydroxy-1-{[4-(hydroxycarbamoyl)phenyl]methyl}-1h-indole-6-carboxamide
COC1CN(C1)[S](=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2	R5H	(4s)-6-chloro-n-(isoquinolin-4-yl)-2-(3-methoxyazetidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
O[C@@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC=Nc34)[C@@H](O)[C@H]1O	R5I	inosine diphosphate ribose
NC(=N)NCCCCC(=O)NCCN1C[C@@H](CCC12CCCCC2)NC(=O)C(=O)Nc3ccc(Cl)cc3	R5K	n~1~-{(3r)-1-[2-(5-carbamimidamidopentanamido)ethyl]-1-azaspiro[5.5]undecan-3-yl}-n~2~-(4-chlorophenyl)ethanediamide
O.O.O.O.O.O.O.O.O.O.O.O1[Si@@]23[O]45[W]678O[Ni@]9%10O[W]%11%12O[W]1%13(O9)O[W]%14%15%16O[W]%17(O%10)(O6)O[W]%18(O%14)(O[W]4%19(O7)O[W]5(O%11)(O8)O[W]%20%21(O%12)O[W]%22(O%13)(O%15)O[W](O%20)(O%19)(O%18)[O]2%21%22)[O]3%16%17	R5N	ni-substituted keggin silicotungstate
CO[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccc(N[S](C)(=O)=O)cc34	R5O	(4s)-6-chloro-n-{6-[(methanesulfonyl)amino]isoquinolin-4-yl}-4-methoxy-3,4-dihydro-2h-1-benzopyran-4-carboxamide
O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)C=O	R5P	ribose-5-phosphate
O.O.O.O.O.O.O.O.O.O.O.O1[Si@@]23[O]45[W]678O[Co@@]9%10O[W]%11%12O[W]1%13(O9)O[W]%14%15%16O[W]%17(O%10)(O6)O[W]%18(O%14)(O[W]4%19(O7)O[W]5(O%11)(O8)O[W]%20%21(O%12)O[W]%22(O%13)(O%15)O[W](O%20)(O%19)(O%18)[O]2%21%22)[O]3%16%17	R5Q	co-substituted keggin silicotungstate
CN(C)C(=O)Cc1n2cc(C)ccc2nc1c3ccc(C)cc3	R5R	zolpidem
N#CCCn1cc(cn1)c2nc(Nc3ccc(cc3)C4CCNCC4)nc5NCCc25	R5S	3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl]propanenitrile
CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(cc1)n2cccn2	R5T	tert-butyl {(1s)-2-(hydroxyamino)-2-oxo-1-[4-(1h-pyrazol-1-yl)phenyl]ethyl}carbamate
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(cc1)n2cccn2	R5V	n-{(1r)-2-(hydroxyamino)-2-oxo-1-[4-(1h-pyrazol-1-yl)phenyl]ethyl}-2,2-dimethylpropanamide
Cc1nnc2n1cccc2NC(=O)CCC3(CCC#C)NN3	R5W	3-(3-(but-3-yn-1-yl)-3h-diazirin-3-yl)-n-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide
Nc1cccc(c1)C(=O)N[C@@H](C(=O)NO)c2ccc(cc2)n3cccn3	R5X	3-amino-n-{(1r)-2-(hydroxyamino)-2-oxo-1-[4-(1h-pyrazol-1-yl)phenyl]ethyl}benzamide
C=CCCn1cc(cn1)c2nc(Nc3ccc(cc3)C4CCNCC4)nc5[nH]ccc25	R5Y	4-[1-(but-3-en-1-yl)-1h-pyrazol-4-yl]-n-[4-(piperidin-4-yl)phenyl]-7h-pyrrolo[2,3-d]pyrimidin-2-amine
COc1ccc(cc1O\C=C\c2ccccc2)[C@H]3NN(C4CCCCCC4)C(=O)C3(C)C	R5Z	1-cycloheptyl-3-[4-methoxy-3-(2-phenylethoxy)phenyl]-4,4-dimethyl-4,5-dihydro-1h-pyrazol-5-one
CN(C)C(=O)c1oc2c(F)cccc2c1	R60	7-fluoranyl-~{n},~{n}-dimethyl-1-benzofuran-2-carboxamide
CN1CCC(CC1)c2c(F)cc(Nc3ncc(C)c(Nc4ccc(F)c(c4)N5CCC[S]5(=O)=O)n3)cc2F	R61	2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione
CC1(C)CCC(C)(C)c2nc(cnc12)C#Cc3ccc(cc3)C(O)=O	R62	4-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]benzoic acid
CCc1c(ncc2[nH]c3cc(OC)c(OC)cc3c12)C(=O)OC	R63	methyl 4-ethyl-6,7-dimethoxy-9h-pyrido[3,4-b]indole-3-carboxylate
Cn1ccnc1C(=O)c2oc3cccc(OCCCNCc4cccnc4)c3c2C	R64	(1-methyl-1h-imidazol-2-yl)-(3-methyl-4-{3-[(pyridin-3-ylmethyl)-amino]-propoxy}-benzofuran-2-yl)-methanone
O[C@]1(CCN(C1=O)c2cncc3ccccc23)c4cccc(Cl)c4	R66	(3r)-3-(3-chlorophenyl)-3-hydroxy-1-(isoquinolin-4-yl)pyrrolidin-2-one
C[S](=O)(=O)CC(=O)C(O)=O	R67	3-(methylsulfonyl)-2-oxopropanoic acid
CC1(C)CCCN[C@H]1c2ccc(O)c(c2F)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5	R68	n-{4-[(4-{3-[(2r)-3,3-dimethylpiperidin-2-yl]-2-fluoro-6-hydroxybenzoyl}benzoyl)amino]azepan-3-yl}isonicotinamide
CN(C)c1ccc(O)c(c1)C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4	R69	n-[4-({4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl}amino)azepan-3-yl]isonicotinamide
CN(C)c1cccc(OCCCCCCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[C@@H]8[C@@H]9CCCCN69)N%10CCCC[C@@H]%10[C@H]%11C=CCCN7%11)c1	R6A	ruthenium wire, 6 carbon linker
CC(C)N1CCC(C)(C)c2cc(ccc12)c3ccc(\C=C\C(O)=O)cc3	R6B	(~{e})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid
CC[C@H](CO)Nc1nc(OCc2ccccc2)c3ncn(C(C)C)c3n1	R6C	(2r)-2-{[6-(benzyloxy)-9-isopropyl-9h-purin-2-yl]amino}butan-1-ol
Nc1cncc(n1)c2cn3ccnc3c(Nc4ccc(cc4)N5CCN(CC5)C6COC6)n2	R6D	6-(6-aminopyrazin-2-yl)-n-{4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}imidazo[1,2-a]pyrazin-8-amine
CCCCCC[C@](N)(CC)C(O)=O	R6E	(2~{r})-2-azanyl-2-ethyl-octanoic acid
CN(Cc1cnc2N=C(N)NC(=O)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O	R6F	methopterin
CCN[C@H]1C=C2Oc3cc(NCC)c(C)cc3C(=C2C=C1C)c4ccc(cc4C(O)=O)C(=O)NCCCCCCO	R6G	rhodamine 6g
CCOc1cn(nc1C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)c5ccc(F)cc5C	R6H	~{n}-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoranyl-phenyl]-4-ethoxy-1-(4-fluoranyl-2-methyl-phenyl)pyrazole-3-carboxamide
COc1cc2NN(CC[S](C)(=O)=O)Cc2cc1NC(=O)c3cccc(n3)C(C)(C)O	R6I	~{n}-[6-methoxy-2-(2-methylsulfonylethyl)-1,3-dihydroindazol-5-yl]-6-(2-oxidanylpropan-2-yl)pyridine-2-carboxamide
CN1CCN(CC1)Cc2ccc(cc2)c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c5cc(cnc5N)c6cnn(C)c6)cc3	R6K	2-azanyl-~{n}-[(1~{s},2~{s})-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CN[S](=O)(=O)c1ccc2c(NC(=O)[C@@]3(CCOc4ccc(Cl)cc34)OC)cncc2c1	R6L	(4s)-6-chloro-4-methoxy-n-[7-(methylsulfamoyl)isoquinolin-4-yl]-3,4-dihydro-2h-1-benzopyran-4-carboxamide
CN1CCC(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc(F)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F	R6M	n-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
CCCCNc1ncc2c(n1)n(cc2c3ccc(CN4CCN(C)CC4)cc3)[C@@H]5CC[C@@H](O)CC5	R6N	4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
OC1=C(NC(=CC1=O)Br)C#N	R6O	6-bromo-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carbonitrile
N#CC[C@@H](C1CCCC1)n2cc(cn2)c3nc(Nc4ccc(cc4)C5CCNCC5)nc6[nH]ccc36	R6P	(3s)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl]propanenitrile
FC(F)(F)c1ccc(CCN2CCC3(CC2)OC(=O)Nc4ccccc34)cc1	R6Q	1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1~{h}-3,1-benzoxazine-4,4'-piperidine]-2-one
[O-][N+](=O)c1cccc(c1)C(=O)Nc2ccc3nn(CC(=O)N4CCN(CC4)C(=O)c5ccccc5)cc3c2	R6R	n-{2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-2h-indazol-5-yl}-3-nitrobenzamide
CN1CCC(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc5CCN(c5c4)[S](=O)(=O)C(C)(C)C)n3)cc2F	R6S	n~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1h-indol-6-yl]-n~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
NC(=O)c1cccc2C(=O)c3ccccc3c12	R6T	9-oxo-9h-fluorene-4-carboxamide
Cn1cc[n+](C)c1[Ru](O)(O)O	R6U	(1,3-dimethylimidazol-1-ium-2-yl)-tris(oxidanyl)ruthenium
N#CC[C@H](C1CCCC1)n2cc(cn2)c3nc(Nc4ccc(cc4)C5CCNCC5)nc6[nH]ccc36	R6V	(3r)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl]propanenitrile
Oc1ccc2C(=O)N[C@@H](c2c1)c3c(CNCCCCCCNCc4[nH]c5ccccc5c4[C@H]6NC(=O)c7ccc(O)cc67)[nH]c8ccccc38	R6W	(3~{s})-5-oxidanyl-3-[2-[[6-[[3-[(1~{s})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{h}-indol-2-yl]methylamino]hexylamino]methyl]-1~{h}-indol-3-yl]-2,3-dihydroisoindol-1-one
OC(=O)C1=C(O)C(=O)C=C(Br)N1	R6X	6-bromo-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
FC(F)(F)c1cc(cc(c1)c2[nH]nnn2)C(=O)Nc3cccc(c3)c4[nH]nnn4	R6Z	3-(1h-tetrazol-5-yl)-n-[3-(1h-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
COc1ccccc1C2=C(Nc3ccc(cc3)C(=O)c4ccccc4)C(=O)NC2=O	R70	3-(2-methoxyphenyl)-4-[[4-(phenylcarbonyl)phenyl]amino]pyrrole-2,5-dione
CN(CCCCCCOc1ccc(c(F)c1)C(=O)c2ccc(Br)cc2)CC=C	R71	[4-({6-[allyl(methyl)amino]hexyl}oxy)-2-fluorophenyl](4-bromophenyl)methanone
CC1(C)CCN(CC1)Cc2ccc(c(O)c2)C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4	R72	4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-~{n}-[[(3~{r})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
Cn1c(C)nc2cc(c3[nH]ncc3)c(NC(=O)c4cccc(n4)C(F)(F)F)cc12	R73	~{n}-[2,3-dimethyl-6-(1~{h}-pyrazol-5-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SC[C@H](NC(=O)Cc1ccc2OCOc2c1)C(=O)NCc3ccncc3	R74	n~2~-[(2h-1,3-benzodioxol-5-yl)acetyl]-n-[(pyridin-4-yl)methyl]-l-cysteinamide
CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3	R75	[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1=O	R76	(4s)-6-chloro-n-(isoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CN(O)C(=O)C[C@@H](CCCCc1ccccc1)C[P](O)(O)=O	R77	[(2r)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-6-phenylhexyl]phosphonic acid
CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O	R78	4-{[(7r)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-n-(1-methylpiperidin-4-yl)benzamide
CN(CCCCCCOc1ccc2c(snc2c3ccc(Br)cc3)c1)CC=C	R79	n-(6-{[3-(4-bromophenyl)-1,2-benzisothiazol-6-yl]oxy}hexyl)-n-methylprop-2-en-1-amine
CC1(C)N([O])C(C)(C)C(=C1Br)CS[S](C)(=O)=O	R7A	s-[(4-bromo-1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1h-pyrrol-3-yl)methyl] methanesulfonothioate
O=C1NC=C(C2CCCCC2)c3nccn13	R7B	8-cyclohexyl-6~{h}-imidazo[1,2-c]pyrimidin-5-one
OC1=C(NC(=CC1=O)Br)c2[nH]nnn2	R7C	(2m)-6-bromo-3-hydroxy-2-(1h-tetrazol-5-yl)pyridin-4(1h)-one
O[C@@H](C(=O)N[C@@H](CS)C(=O)NCc1ccccn1)c2ccc(cc2)C(F)(F)F	R7D	n~2~-{(2r)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-n-[(pyridin-2-yl)methyl]-l-cysteinamide
C[C@@H]1O[C@H](NC(=O)c2oc(cc2)c3cccc(CN)c3)[C@@H](O)[C@H](O)[C@@H]1O	R7E	5-[3-(aminomethyl)phenyl]-~{n}-[(2~{s},3~{s},4~{r},5~{s},6~{s})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]furan-2-carboxamide
CC(C)(O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc34)c2c1	R7F	(4r)-6-chloro-n-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
CC(C)(O\N=C(/C(=O)N[C@@H](CN1CC(=C(N1)C(O)=O)C(=O)NCCN2C(=O)c3cc(O)c(O)cc3C2=O)C=O)c4csc(N)n4)C(O)=O	R7G	1-[(2s)-2-{[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1h-pyrazole-3-carboxylic acid
CCOCCn1cc(CSC[C@@H](O)[C@@H](O)[C@@H]2O[C@@H](C[C@H](O)[C@H]2NC(C)=O)C(O)=O)nn1	R7H	(4~{s},5~{r},6~{r})-5-acetamido-6-[(1~{r},2~{s})-3-[[1-(2-ethoxyethyl)-1,2,3-triazol-4-yl]methylsulfanyl]-1,2-bis(oxidanyl)propyl]-4-oxidanyl-oxane-2-carboxylic acid
O[C@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC=Nc34)[C@@H](O)[C@H]1O	R7I	inosine diphosphate ribose
OC(=O)Cc1coc2ccc(cc12)c3cccc(F)c3	R7J	[5-(3-fluorophenyl)-1-benzofuran-3-yl]acetic acid
OCc1ccnc2N(O)C(=O)C(=C(O)c12)C(=O)NCc3ccc(F)cc3F	R7K	~{n}-[[2,4-bis(fluoranyl)phenyl]methyl]-5-(hydroxymethyl)-1,4-bis(oxidanyl)-2-oxidanylidene-1,8-naphthyridine-3-carboxamide
COc1cc(Cn2cccn2)cc3onc(N[S](=O)(=O)c4c(OC)cccc4OC)c13	R7L	2,6-dimethoxy-n-{4-methoxy-6-[(1h-pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl}benzene-1-sulfonamide
COc1ccc2C(=O)C[C@@](O)(Oc2c1)C(F)(F)C(F)(F)F	R7M	(2r)-2-hydroxy-7-methoxy-2-(pentafluoroethyl)-2,3-dihydro-4h-1-benzopyran-4-one
NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CC[S](=O)(=O)CCN4CCOCC4)cc13	R7N	4-azanyl-~{n}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[2-(2-morpholin-4-ylethylsulfonyl)ethyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide
OC[C@H]1O[C@@H](Oc2c(O)cc(O)c3C(=O)C(=C(Oc23)c4ccc(O)c(O)c4)O)[C@H](O)[C@@H](O)[C@@H]1O	R7O	gossypin
COc1cc(ccc1Nc2ncc3NC(=O)Nc4cc(C)ccc4c3n2)N5C[C@H](C)N[C@H](C)C5	R7P	2-({4-[(3r,5s)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl}amino)-9-methyl-5,7-dihydro-6h-pyrimido[5,4-d][1,3]benzodiazepin-6-one
CC(C)C(=O)c1ccc(C)cc1	R7Q	2-methyl-1-(4-methylphenyl)propan-1-one
O[C@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O	R7R	sulfoquinovose
CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC4CC4	R7S	6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-n-[(2r)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
OC(=O)c1ccc(Cc2sccc2)cc1	R7T	4-[(thiophen-2-yl)methyl]benzoic acid
CN(C)c1cccc(OCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[C@@H]8[C@H]9CCCCN69)N%10CCCC[C@H]%10[C@H]%11C=CCCN7%11)c1	R7U	ruthenium wire, 7 carbon linker
C[C@H]1C[C@@H](CC[C@H]1C(=O)N2CC[C@@]3([C@H]2CCc4cc(ccc34)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5)C(O)=O	R7V	(1r,3s,4r)-4-[(3ar,9br)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3h-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
O=C1NC(=O)\C(S1)=C\c2ccc3ncccc3c2	R7W	(5~{z})-5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione
CC(=O)c1cccc(CC(=O)N2CCC[C@H]2C(=O)Nc3cccc(Br)n3)c1	R7X	1-[(3-acetylphenyl)acetyl]-n-(6-bromopyridin-2-yl)-l-prolinamide
CC(=O)N[C@@H]1C[C@H](O)[C@@H](CN)O[C@@H]1O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O	R7Y	(1s,2s,3r,4s,6r)-3-{[2-(acetylamino)-6-amino-2,3,6-trideoxy-alpha-d-ribo-hexopyranosyl]oxy}-4,6-diamino-2-hydroxycycloh exyl 3-amino-3-deoxy-alpha-d-glucopyranoside
CCC[C@@H](NC(=O)c1cccc2NC(=O)Cc12)[C@@H](O)c3cccc(F)c3C	R7Z	~{n}-[(1~{s},2~{r})-1-(3-fluoranyl-2-methyl-phenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-1,3-dihydroindole-4-carboxamide
CC1=CC(=O)N[S](=O)(=O)N1Cc2ccc(Cl)c(Cl)c2	R80	6-[(3,4-dichlorophenyl)methyl]-5-methyl-1lambda~6~,2,6-thiadiazine-1,1,3(2h,6h)-trione
Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C	R81	n,n'-(2,2'-dimethyl[1,1'-biphenyl]-3,3'-diyl)bis(5-{[(2-hydroxyethyl)amino]methyl}pyridine-2-carboxamide)
COc1cc(OC)c(cc1NC(C)=O)[S](=O)(=O)N2[C@H](C)Cc3ccccc23	R82	n-(2,4-dimethoxy-5-{[(2r)-2-methyl-2,3-dihydro-1h-indol-1-yl]sulfonyl}phenyl)acetamide
COc1cc(OC)c(cc1NC(C)=O)[S](=O)(=O)NCc2ccccc2N3CCCCC3	R83	n-{2,4-dimethoxy-5-[(2-piperidin-1-ylbenzyl)sulfamoyl]phenyl}acetamide
COc1cc(OC)c(cc1NC(=O)CCC(O)=O)[S](=O)(=O)NCc2ccccc2N3CCC(CC3)COC(=O)CCC(O)=O	R84	4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethoxyphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]methoxy}-4-oxobutanoic acid
COc1cc(N2CCC(CC2)N(C)C)c(cc1Nc3ncc(Cl)c(Nc4ccccc4[P](C)(C)=O)n3)c5cnn(C)c5	R85	5-chloranyl-~{n}2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-~{n}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
COc1ccc(CCNC(=O)C[C@@H]2CN(CCN2C(=O)C(C)C)c3cc(C)nc(n3)n4ccnc4)cc1	R86	2-{(2r)-4-[2-(1h-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-isobutyrylpiperazin-2-yl}-n-[2-(4-methoxyphenyl)ethyl]acetamide
CO[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4cc(F)ccc34	R87	(4s)-6-chloro-n-(7-fluoroisoquinolin-4-yl)-4-methoxy-3,4-dihydro-2h-1-benzopyran-4-carboxamide
CN(C/C=C/COc1ccc(cc1)C(=O)c2ccc(Br)cc2)C3CC3	R88	(4-bromophenyl)[4-({(2e)-4-[cyclopropyl(methyl)amino]but-2-enyl}oxy)phenyl]methanone
FC(F)(F)c1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(Cl)c4)C3)n5ccnc25)cc1	R89	11-[(3-chlorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5-trien-8-one
Nc1ncccc1CO	R8A	(2-aminopyridin-3-yl)methanol
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2ccc3ccc(cc3n2)C(O)=O)[C@H]1O	R8B	methyl 3-o-((7-carboxy) quinolin-2-yl)-methyl)-beta-d-galactopyranoside
C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2n(ncc2c1)c3ccc(F)cc3)c4ccccc4	R8C	2,2,2-trifluoro-n-[(1r,2s)-1-{[1-(4-fluorophenyl)-1h-indazol-5-yl]oxy}-1-phenylpropan-2-yl]acetamide
Clc1cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)cc(c1)C#N	R8D	3-chloro-5-[2-chloro-5-(1h-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile
Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1	R8E	3-{5-[(6-amino-1h-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile
O=CC1=CO[C@@H]2C[C@H]1C(=CN2c3ncnc4nc[nH]c34)C=O	R8F	(1r,5s)-8-(9h-purin-6-yl)-2-oxa-8-azabicyclo[3.3.1]nona-3,6-diene-4,6-dicarbaldehyde
CN1CCN(CCCNc2cc3C(=O)N(CCCN4CCN(C)CC4)C(=O)c5c(NCCCN6CCN(C)CC6)cc7C(=O)N(CCCN8CCN(C)CC8)C(=O)c2c7c35)CC1	R8G	2,7-bis[3-(4-methylpiperazin-1-yl)propyl]-4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2h,7h)-tetrone
O[C@@H]([C@@H](Cc1ccccc1)NC(=O)[C@H]2CCC(=O)N2Cc3ccccc3)C(=O)NCc4ccccn4	R8H	(2~{r})-5-oxidanylidene-~{n}-[(2~{r},3~{s})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide
Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NCC#N	R8I	(4s)-6-chloro-2-{2-[(cyanomethyl)amino]-2-oxoethyl}-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OC(=O)c1ccc(nc1)N2NC=C(n3ccnn3)C2=O	R8J	6-(5-oxo-4-(1h-1,2,3-triazol-1-yl)-2,5-dihydro-1h-pyrazol-1-yl)nicotinic acid
C[S](=O)(=O)NC(=O)[C@@]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34	R8K	(8s)-8-fluoro-6-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)-n-(methanesulfonyl)-6-azaspiro[3.4]octane-8-carboxamide
CC[C@@H](OC(N)=O)[C@@H]1O[C@@H]1c2ccccc2\C=C\C(O)=O	R8L	(e)-3-[2-[(2r,3s)-3-[(1r)-1-aminocarbonyloxypropyl]oxiran-2-yl]phenyl]prop-2-enoic acid
CN[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F	R8N	2,3,5,6-tetrakis(fluoranyl)-4-(2-hydroxyethylsulfanyl)-~{n}-methyl-benzenesulfonamide
Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NC5CC5	R8O	(4s)-6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
C[C@H](O)c1ccc(cc1)[N+]([O-])=O	R8P	(1s)-1-(4-nitrophenyl)ethan-1-ol
CCCSc1c(F)c(F)c(c(F)c1F)[S](=O)(=O)NC	R8Q	2,3,5,6-tetrakis(fluoranyl)-~{n}-methyl-4-propylsulfanyl-benzenesulfonamide
OC(=O)[C@H]1CN(CCC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34	R8R	(5r)-7-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)-7-azaspiro[3.5]nonane-5-carboxylic acid
COc1ccnc(NN)n1	R8S	2-hydrazinyl-4-methoxypyrimidine
CC(=O)N[C@@H]1[C@@H](O)C[C@@H](C[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	R8T	(3~{s},4~{s},5~{r})-4-acetamido-3-oxidanyl-5-[(1~{s},2~{r})-1,2,3-tris(oxidanyl)propyl]cyclohexane-1-carboxylic acid
C[C@@H]1CN2[C@H]([C@H](C)O1)C3(Cc4cc5c(onc5N6[C@@H](C)COC6=O)c(F)c24)C(=O)NC(=O)NC3=O	R8U	zoliflodacin
CN1[C@@H](O)c2ccccc2C1=O	R8V	(3s)-3-hydroxy-2-methyl-2,3-dihydro-1h-isoindol-1-one
CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(Cn4cncn4)cc3	R8W	7-propan-2-yl-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
COCCN(C)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1	R8X	(4s)-6-chloro-n-(isoquinolin-4-yl)-2-[(2-methoxyethyl)(methyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CCN(CCC(O)=O)C(=O)c1sccc1	R8Y	n-ethyl-n-(thiophene-2-carbonyl)-beta-alanine
CN([C@@H]1CCC[S](=O)(=O)C1)c2ncnc3[nH]c4cc(F)ccc4c23	R8Z	(3r)-3-[(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)(methyl)amino]-1lambda~6~-thiane-1,1-dione
Nc1sc(nn1)N2CC[C@H](C2)Nc3sc(NC(=O)Cc4ccccc4)nn3	R90	~{n}-[5-[[(3~{r})-1-(5-azanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenyl-ethanamide
CC(C)CC(=O)c1ccc(OC(F)F)c(O[C@@H]2CCOC2)c1	R91	1-[4-(difluoromethoxy)-3-{[(3r)-oxolan-3-yl]oxy}phenyl]-3-methylbutan-1-one
C[C@H](NC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O)c2ccccc2O	R92	4-chloranyl-~{n}-[(1~{s})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide
Cc1ccc(Oc2[nH]c3cc(Cl)c(cc3n2)c4ccc(cc4)c5ccccc5O)cc1C(=O)NO	R93	5-{[6-chloro-5-(2'-hydroxy[1,1'-biphenyl]-4-yl)-1h-benzimidazol-2-yl]oxy}-n-hydroxy-2-methylbenzamide
Oc1ccc(cc1C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)N5CCCCC5	R94	n-(4-{[4-(2-hydroxy-5-piperidin-1-ylbenzoyl)benzoyl]amino}azepan-3-yl)isonicotinamide
CN(CC#N)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1	R95	(4s)-6-chloro-2-[(cyanomethyl)(methyl)sulfamoyl]-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CC1(C)CCCN(C1)c2ccc(O)c(c2)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5	R96	n-[4-({4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl}amino)azepan-3-yl]isonicotinamide
Cc1csc(Cc2ccccn2)n1	R97	2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine
CN(Cc1ccccn1)c2ncnc3[nH]c4cc(F)ccc4c23	R98	7-fluoro-n-methyl-n-[(pyridin-2-yl)methyl]-9h-pyrimido[4,5-b]indol-4-amine
CC(C)CCNC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@@H](O)CC(O)=O	R99	n-[3-carboxy-2-hydroxy-propionyl]-d-homophenylalanyl-amino-2-methylbutane
CN(C)c1cccc(OCCCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[C@@H]8[C@H]9CCCCN69)N%10CCCC[C@@H]%10[C@@H]%11C=CCCN7%11)c1	R9A	ruthenium wire, 9 carbon linker
OC1=CC(=O)Nc2ccc(cc12)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC4=CC(=O)Nc5ccc(Cl)cc45	R9B	n-[(1s)-1-benzyl-2-[(6-chloro-2-oxo-1h-quinolin-4-yl)methylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1h-quinoline-6-carbo
Cc1ccc2n(Cc3ccccc3)c4[C@@H](CCCc4c2c1)CC(O)=O	R9C	[(1s)-9-benzyl-6-methyl-2,3,4,9-tetrahydro-1h-carbazol-1-yl]acetic acid
COC(=O)[C@H](N)Cc1ccc(F)cc1	R9D	methyl 4-fluoro-d-phenylalaninate
COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F	R9E	2-(3-chlorophenyl)-n-(7-fluoro-6-methoxyisoquinolin-4-yl)acetamide
Nc1ncnc2[nH]c3cc(F)ccc3c12	R9F	7-fluoro-9h-pyrimido[4,5-b]indol-4-amine
COc1cccc(c1)C(=O)N2CCCC2	R9G	(3-methoxyphenyl)(pyrrolidin-1-yl)methanone
O.O.O.O.O.O.O.O.O.O.O.O.O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC34C[O++]56[Mo]78O[Mo]59O[Mo]%10%11O[Mo]%12%13O[Mo]%14%15O[Mo]%16(O7)[O++]%14(C3)[Mn]6%17%18([O++]%10%12C4)[O++]8%16CC(C[O++]9%11%17)(C[O++]%13%15%18)NC(=O)CC\C=C\[C@@H]%19SC[C@@H]%20NC(=O)N[C@H]%19%20	R9H	anderson-evans polyoxometalate (biotin-functionalised)
COC(=O)CN(C)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1	R9I	methyl n-[(4s)-6-chloro-4-[(isoquinolin-4-yl)carbamoyl]-3,4-dihydroisoquinoline-2(1h)-sulfonyl]-n-methylglycinate
Cc1ccc(NC(C)(C)C(O)=O)cc1	R9J	2-methyl-n-(4-methylphenyl)-l-alanine
Cc1cccc2c1[nH]c(C(O)=O)c2c3ccccc3Cl	R9K	3-(2-chlorophenyl)-7-methyl-1~{h}-indole-2-carboxylic acid
Fc1ccc2c([nH]c3ncnc(NCC4C[S](=O)(=O)C4)c23)c1	R9L	3-{[(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione
OC(=O)CCc1sccn1	R9M	3-(1,3-thiazol-2-yl)propanoic acid
OC(=O)c1csc(COc2ccccc2Cl)n1	R9O	2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
Clc1cc(NCC2CCNCC2)ccc1C3=Nc4c(oc5ccc(Br)cc45)C(=O)N3	R9P	8-bromo-2-{2-chloro-4-[(piperidin-4-ylmethyl)amino]phenyl}[1]benzofuro[3,2-d]pyrimidin-4(3h)-one
CN1C[C@H](Oc2ccccc2C1=O)c3cccc(c3)C#N	R9Q	3-[(2~{r})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile
CC1(C[S](=O)(=O)C1)C[S](=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2	R9R	(4s)-6-chloro-n-(isoquinolin-4-yl)-2-[(3-methyl-1,1-dioxo-1lambda~6~-thietan-3-yl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Cc1ccccc1CC(N)=O	R9S	2-(2-methylphenyl)acetamide
COc1ccc(C[C@H]2NCCc3cc(OC)c(OC)cc23)cc1OC	R9T	(1~{r})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
C[S](=O)(=O)NC(=O)[C@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23	R9U	(2r)-4-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)-n-(methanesulfonyl)morpholine-2-carboxamide
O[C@H]1C[C@H]2CC[C@@H](C1)N2Cc3ccccc3	R9V	(3-endo)-8-benzyl-8-azabicyclo[3.2.1]octan-3-ol
Nc1c2CCCCc2nc3CCCc13	R9W	2,3,5,6,7,8-hexahydro-1~{h}-cyclopenta[b]quinolin-9-amine
CCCCCCCCCC(=O)N[C@@H](c1cccc2ccccc12)[P](O)(O)=O	R9X	[(r)-(decanoylamino)-naphthalen-1-yl-methyl]phosphonic acid
CN1CCCc2cc(CN)ccc12	R9Y	1-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methanamine
COC1(CC1)C[S](=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2	R9Z	(4s)-6-chloro-n-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CCN(c1cccc(CCC(O)=O)c1)c2ccc3ccccc3n2	RA0	3-{3-[ethyl(quinolin-2-yl)amino]phenyl}propanoic acid
N[S](=O)(=O)c1ccc(NC(=O)c2ccc(cc2Cl)[N+]([O-])=O)cc1	RA1	2-chloranyl-4-nitro-~{n}-(4-sulfamoylphenyl)benzamide
CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(O)=O	RA2	1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5'-di(hydroxymethyl)pyrrolidin-2-one
OC[C@H]1CN(C[C@@H](CC(O)=O)O1)c2ncnc3[nH]c4cc(F)ccc4c23	RA3	[(2r,6r)-4-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)-6-(hydroxymethyl)morpholin-2-yl]acetic acid
CC(C)C[C@H](NC(=O)c1ccc(cc1)[N+]([O-])=O)C(=O)N2CCC[C@H]2C(=O)NCCCCNC(N)=N	RA4	n-(4-nitrobenzoyl)-l-leucyl-n-(4-{[amino(imino)methyl]amino}butyl)-l-prolinamide
COc1cccc2C=C(C(=O)Nc3ccc(cc3)[S](N)(=O)=O)C(=O)Oc12	RA5	8-methoxy-2-oxidanylidene-~{n}-(4-sulfamoylphenyl)chromene-3-carboxamide
OCc1sc(nc1)N2CCOCC2	RA7	[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methanol
CC(C)C[C@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCCCCNC(N)=N	RA8	n-(benzylsulfonyl)-l-leucyl-n-(4-{[amino(imino)methyl]amino}butyl)-l-prolinamide
Nc1sc(SCC(=O)Nc2ccc(cc2)[S](N)(=O)=O)nn1	RA9	2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-~{n}-(4-sulfamoylphenyl)ethanamide
C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	RAA	alpha-rhamnose
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O	RAB	2-(6-amino-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
CN(C)C(=O)c1ccccc1NC(=O)OCc2ccc(cc2)C(O)=O	RAC	4-(2-dimethylcarbamoyl-phenylcarbamoyloxymethyl)-benzoic acid
CCO[C@H]\1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C\1C)[C@H](C)C[C@@H]4CC[C@@H](O)[C@@H](C4)OC	RAD	c49-methyl rapamycin
C[C@@H]1O[C@@H](O)C[C@H](O)[C@H]1O	RAE	alpha-l-olivopyranose
OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	RAF	raffinose
O[C@H]1[C@H](O)[C@@](O)(CO[P](O)(O)=O)O[C@@H]1C[S](O)(=O)=O	RAH	[(2~{s},3~{s},4~{s},5~{r})-3,4,5-tris(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid
NC(=N)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(O)=O	RAI	1-(4-carboxy-2-guanidinopentyl)-5,5'-di(hydroxymethyl)pyrrolidin-2-one
CN(C)CCCc1cc(NC(=O)c2ccc(C)c(Nc3ncccc3c4ccncn4)c2)cc(c1)C(F)(F)F	RAJ	n-{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl}-4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzamide
CN[S](=O)(=O)c1c(F)c(F)c(SCCN)c(F)c1F	RAK	4-(2-azanylethylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)-~{n}-methyl-benzenesulfonamide
Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4	RAL	raloxifene
C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	RAM	alpha-l-rhamnopyranose
C[C@@H](O)N[C@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O	RAN	phosphoric acid mono-[3,4,6-trihydroxy-5-(1-hydroxy-ethylamino)-tetrahydro-pyran-2-ylmethyl] ester
CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	RAO	methyl 6-deoxy-alpha-l-rhamnopyranoside
CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC	RAP	rapamycin immunosuppressant drug
Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)CC5CCOCC5	RAQ	(4s)-6-chloro-n-(isoquinolin-4-yl)-2-[(oxan-4-yl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c3cc(Cc4cnc(N)nc4N)cc(OC)c3OC	RAR	5-(3,4-dimethoxy-5-{(1e)-3-oxo-3-[(1s)-1-propylphthalazin-2(1h)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamine
C=CCN[C@@H]1CCc2ccccc12	RAS	(1r)-n-(prop-2-en-1-yl)-2,3-dihydro-1h-inden-1-amine
O[C@@H]([C@H](O)C(O)=O)[C@H](O)C(O)=O	RAT	d-arabinaric acid
C#CCN[C@@H]1CCc2ccccc12	RAU	rasagiline
CCC[C@H](C)C1(CC)C(=O)NC(=O)NC1=O	RAV	5-ethyl-5-[(2s)-pentan-2-yl]pyrimidine-2,4,6(1h,3h,5h)-trione
CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C	RAW	beta,beta-caroten-4-one
Cc1ccccc1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4	RAX	dichloro[(1,2,3,4,5,6-eta)-6-methylbenzene]1,3,5-triaza-7lambda~5~-phosphatricyclo[3.3.1.1~3,7~]dec-7-ylruthenium
COCCOCC(=O)Nc1cccc(F)c1	RAY	n-(3-fluorophenyl)-2-(2-methoxyethoxy)acetamide
C[NH+](CCC=C(C)C)[C@H]1CCC(=CC1)C	RAZ	(1r)-n,4-dimethyl-n-(4-methylpent-3-enyl)cyclohex-3-enaminium
[Rb+]	RB	rubidium ion
OC[C@H](O)[C@H](O)[C@H](O)CO	RB0	d-ribitol
CC(C)(C)n1nc(Cc2cccc(O)c2)c3c(N)ncnc13	RB1	3-[(4-amino-1-tert-butyl-1h-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenol
CO[C@@H](O)[C@H]1C[C@@H](Cl)CC[C@@H]1N[C@@H](O)C(O)O	RB2	2-({4-chloro-2-[hydroxy(methoxy)methyl]cyclohexyl}amino)ethane-1,1,2-triol
COC(=O)C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)C[C@@H](C)O	RB3	(1r)-3-{[(1r)-3-methoxy-1-methyl-3-oxopropyl]oxy}-1-methyl-3-oxopropyl (3r)-3-hydroxybutanoate
CCOC(=O)c1c(NC(=O)CNCCc2c[nH]c3ccccc23)scc1c4ccccc4	RB4	ethyl 2-({n-[2-(1h-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxylate
OC[C@@H](O)[C@@H](O)[C@@H](O)C=O	RB5	d-ribose
Nc1snc(n1)C(=N/O)/C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)CC3=CCN([C@@H]4CCNC4)C3=O)C(O)=O	RB6	(2r)-2-[(1r)-1-{[(2z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino}-2-oxoethyl]-5-({2-oxo-1-[(3r)-pyr rolidin-3-yl]-2,5-dihydro-1h-pyrrol-3-yl}methyl)-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
Cc1cc(CNCC[S](C)(=O)=O)ccc1Br	RB7	n-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine
OC[C@@]1(O)O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@@H]1O	RB8	6-deoxy-6-sulfo-d-fructose
O=C(CNCCc1c[nH]c2ccccc12)Nc3scc(c4ccccc4)c3C(=O)NCc5ccccc5	RB9	n-benzyl-2-({n-[2-(1h-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide
CC1(C)CN(C[C@@H](CC(O)=O)O1)c2ncnc3[nH]c4ccccc4c23	RBB	[(2r)-6,6-dimethyl-4-(9h-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
COC[C@@H]1CNC[C@H](OCc2ccc3ccccc3c2)[C@H]1c4ccc(COC(=O)c5ccccc5Cl)cc4	RBC	4-[(4r,5r)-3-(methoxymethyl)-5-(2-naphthylmethoxy)piperidin-4-yl]benzyl 2-chlorobenzoate
O[C@H]1C[C@@H](O[C@@H]1CO[PH](O)(O)O)n2cnc3c(ncnc23)N4C[C@@H](O)[C@H](O)C4	RBD	(r,r)-n6,n6-(2,3-dihydroxy-1,4-butadiyl)-2'-deoxyadenosine-5'-monophosphate
[O-]C(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c3ccccc3)[NH2+]2	RBE	3-(benzoyloxy)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	RBF	riboflavin
CC(C)(C)NC(=O)[C@H]1CCCCN1	RBG	(2r)-n-tert-butylpiperidine-2-carboxamide
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NC(=O)COCCOCCOCCN=[N+]=N	RBH	~{n}-[(2~{s},3~{s},4~{s},5~{r})-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]-2-oxidanyl-ethanamide
CNCc1ccc(O)cc1	RBJ	4-[(methylamino)methyl]phenol
OC[C@@H](O)[C@@H](O)C(=O)CO	RBL	d-ribulose
CN(CCC#N)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1	RBM	(4s)-6-chloro-2-[(2-cyanoethyl)(methyl)sulfamoyl]-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Cl[Ru]|1|2|3|4|5(Cl)|C6=C|1C|2=C|3C|4=C|56	RBN	benzeneruthenium(ii) chloride
OC(=O)C[C@@H]1CN(CCO1)c2ncnc3[nH]c4ccccc4c23	RBO	[(2r)-4-(9h-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
Brc1ccc(cc1)[C@H]2CCNC[C@@H]2OCc3ccc4ccccc4c3	RBP	(3r,4r)-4-(4-bromophenyl)-3-(2-naphthylmethoxy)piperidine
CC(C)OCCN1[C@@H](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F	RBQ	(8s)-2-(morpholin-4-yl)-9-[2-(propan-2-yloxy)ethyl]-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4h-pyrimido[1,2-a]pyrimidin-4-one
CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N5CCOCC5)[N+]6(CCCC6)CC=C	RBR	rocuronium
C=CC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1	RBS	n-(4-phenylamino-quinazolin-6-yl)-acrylamide
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CC6)CC(C)C)N=C5c4c3C2=O)NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C	RBT	rifabutin
[Ru].[nH]1ccnc1.c2ccc(nc2)c3ccccn3.c4ccc(nc4)c5ccccn5	RBU	ruthemium bis(2,2'-bipyridine)-2-imidazole
NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O	RBV	1-(beta-d-ribofuranosyl)-1h-1,2,4-triazole-3-carboxamide
CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](C)(=O)=O)c(Cl)c3	RBW	3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{h}-indole-2-carboxylic acid
CCN(C)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1	RBX	(4s)-6-chloro-2-[ethyl(methyl)sulfamoyl]-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O	RBY	methylene adp-beta-xylose
Cc1cc2ncn([C@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2cc1C	RBZ	alpha-ribazole-5'-phosphate
Cc1cc(C)n(n1)c2ncc(Cl)c(Nc3ccc(Cl)cc3)n2	RC0	5-chloranyl-~{n}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
C[C@](O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O)(C(O)=O)[P](O)(O)=O	RC1	[3r-[3a,4a,5b(r*)]]-5-(1-carboxy-1-phosphonoethoxy)-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid
NCC(=O)Nc1cccc(c1)C2=NN3C(=O)C=C(N=C3S2)N4CCNCC4	RC2	n-{3-[5-oxo-7-(piperazin-1-yl)-5h-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]phenyl}glycinamide
OC(=O)C[C@H]1CN(CCO1)c2ncnc3[nH]c4ccccc4c23	RC3	[(2s)-4-(9h-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
COc1ccc(C)cc1NC(=O)Nc2ccc3CO[B-](O)(O)c3c2	RC4	1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea
CN(O)C(=O)C[C@@H](CCCc1ccccc1)C[P](O)(O)=O	RC5	[(2r)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-phenylpentyl]phosphonic acid
CC(=O)N1CCc2c(Cl)cccc12	RC6	1-(4-chloranyl-2,3-dihydroindol-1-yl)ethanone
OC(=O)CN1C(=O)C(=C/c2ccc(O)cc2)/N=C1/C=C/c3c[nH]cn3	RC7	2-[(4z)-4-[(4-hydroxyphenyl)methylidene]-2-[(e)-2-(1h-imidazol-4-yl)ethenyl]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
CC[C@H](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1	RC8	(2r)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9h-purin-2-yl}amino)butan-1-ol
Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)CC5(CCC5)C#N	RC9	(4s)-6-chloro-2-[(1-cyanocyclobutyl)methanesulfonyl]-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CC1=C(C[C@]2(C)[C@H](CO)NC(=O)NC2=O)NC(=O)NC1=O	RCA	6-{[4-(hydroxymethyl)-5-methyl-2,6-dioxohexahydropyrimidin-5-yl]methyl}-5-methylpyrimidine-2,4(1h,3h)-dione
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)Oc4ccc(cc4)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O	RCB	4-nitrophenyl beta-d-glucopyranosyl-(1->4)-beta-d-glucopyranosyl-(1->4)-beta-d-glucopyranoside
CCc1c(C)c([nH]c1Cc2[nH]c3\C([C@@H](C(=O)OC)C(=O)c3c2C)=C4/N=C(\C=C5/NC(=O)C(=C5C)C=C)[C@@H](C)[C@@H]4CCC(O)=O)C=O	RCC	3-{(2z,3s,4s)-5-[(z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2h-pyrrol-2-ylidene)methyl]-2-[(5r)-2-[(3-ethyl-5-formyl-4-methyl-1h-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1h)-ylidene]-4-methyl-3,4-dihydro-2h-pyrrol-3-yl}propanoic acid
OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]8CO)O[C@H]9[C@H](O)[C@@H](O)[C@H](O[C@@H]9CO)O[C@H]1[C@H](O)[C@H]2O	RCD	gamma-cyclodextrin
C[C@H]1O[C@@H]2[C@H](O)[C@@]1(CO[P](O)(O)=O)O[C@H]2N3C=CC(=O)NC3=O	RCE	1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-beta-d-gulofuranosyl}pyrimidine-2,4(1h,3h)-dione
C[C@@H](Oc1ccc(Oc2ccc(cc2F)C#N)cc1)C(O)=O	RCF	(2r)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid
COc1ccc(cc1)[C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@@H]([C@H]3c5ccccc5)C(=O)N(C)C	RCG	(1r,2r,3s,3ar,8bs)-6,8-dimethoxy-3a-(4-methoxyphenyl)-n,n-dimethyl-1,8b-bis(oxidanyl)-3-phenyl-2,3-dihydro-1h-cyclopenta[b][1]benzofuran-2-carboxamide
Cc1cc(cc(n1)C#Cc2ccc3c(oc4c3C(=O)c5ccc(N[S](C)(=O)=O)cc5C4(C)C)c2)C(=O)NC(C)(C)C	RCH	n-tert-butyl-2-[2-[6,6-dimethyl-8-(methylsulfonylamino)-11-oxidanylidene-naphtho[2,3-b][1]benzofuran-3-yl]ethynyl]-6-methyl-pyridine-4-carboxamide
C[C@@H](Cl)C(O)=O	RCI	(r)-2-chloropropionic acid
CC(=O)N[C@H]([C@@H](O)C[C@H](O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO	RCJ	(2~{s},4~{s},5~{r},6~{r},7~{s},8~{r})-5-acetamido-2,4,6,7,8,9-hexakis(oxidanyl)nonanoic acid
Fc1ccccc1CNc2nc(SCN3CCOCC3)nc4n(CCc5ccccc5)ncc24	RCK	~{n}-[(2-fluorophenyl)methyl]-6-(morpholin-4-ylmethylsulfanyl)-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CCCCCC[C@@H](O)C/C=C/CCCCCCCC(O)=O	RCL	ricinoleic acid
CN1C(=O)N[C@H](Cc2c[nH]c3c(Cl)cccc23)C1=O	RCM	(5r)-5-[(7-chloro-1h-indol-3-yl)methyl]-3-methylimidazolidine-2,4-dione
Nc1ccc(Cl)cc1c2cn[nH]n2	RCN	4-chloranyl-2-(2~{h}-1,2,3-triazol-4-yl)aniline
Oc1cccc(O)c1	RCO	resorcinol
O=C([C@@H]1CCCN(C1)C2CCN(CC2)C(=O)c3c4ccccc4cc5ccccc35)N6CCOCC6	RCP	(3r)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine
Nc1ccc(Cl)cc1c2[nH]ncn2	RCQ	4-chloranyl-2-(1~{h}-1,2,4-triazol-5-yl)aniline
OC(=O)[C@]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(Br)ccc5c34	RCR	(8r)-6-(7-bromo-9h-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
N[S](=O)(=O)c1ccc(CNC(=O)C23[Re]|4|5|6(|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])|C(=C2|4)C|5=C3|6)cc1	RCS	triscarbonyl-cyclopentadienyl-carboxy-4-aminomethylbenzene-sulfonamide rhenium(i)
Clc1cccc(c2[nH]nnc2)c1CCc3ccccc3	RCT	4-(3-chloro-2-phenethylphenyl)-1h-1,2,3-triazole
CCOC(=O)CCC(=O)N1CCc2c1ccc(Cl)c2C(F)(F)F	RCU	ethyl 4-[5-chloranyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-4-oxidanylidene-butanoate
COC(=O)COc1cccc(CN)c1	RCV	methyl [3-(aminomethyl)phenoxy]acetate
Nc1ccc(Br)cc1c2[nH]cnn2	RCW	4-bromanyl-2-(4~{h}-1,2,4-triazol-3-yl)aniline
C[S](=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3	RCX	rofecoxib
CC1(C)C[C@@H](N2C(=O)CCC2=O)C(C)(C)N1[O]	RCY	(3'r)-1'-oxyl-2',2',5',5'-tetramethyl-1,3'-bipyrrolidine-2,5-dione
[Ru++]|1|2|3(|n4cccc5c4c6n|1cccc6c7nc8cc(Cl)ccc8nc57)(|n9ccnc%10ccc%11nccn|2c%11c9%10)|n%12ccnc%13ccc%14nccn|3c%14c%12%13	RCZ	ru(tap)2(cl-dppz) complex
C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(CCC6CCNCC6)ccc5c4	RD0	1-[2-(piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1h-indole
O[P](O)(=O)Oc1ccc2cc(ccc2c1)C([P](O)(O)=O)[P](O)(O)=O	RD1	{[6-(phosphonooxy)naphthalen-2-yl]methylene}bis(phosphonic acid)
Oc1ccc2cc(ccc2c1)C([P](O)(O)=O)[P](O)(O)=O	RD2	[(6-hydroxynaphthalen-2-yl)methylene]bis(phosphonic acid)
O[P](O)(=O)Oc1ccc(cc1)C([P](O)(O)=O)[P](O)(O)=O	RD3	{[4-(phosphonooxy)phenyl]methylene}bis(phosphonic acid)
CCOc1cccc(c1)C(N)=N	RD4	3-ethoxybenzene-1-carboximidamide
C[S](=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc2cncc3ccccc23	RD5	2-(5-chloro-2-{[(methanesulfonyl)amino]methyl}phenyl)-n-(isoquinolin-4-yl)acetamide
OC(=O)[C@@]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(Br)ccc5c34	RD6	(8s)-6-(7-bromo-9h-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(CCN6CCNCC6)ccc5c4	RD7	1-[2-(piperazin-1-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1h-indole
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F)c2)c3ccc(CNCc4c[nH]nn4)cc3	RD8	radezolid
COC(=O)CCC(=O)N1CCc2c1cccc2C(F)(F)F	RD9	methyl 4-oxidanylidene-4-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]butanoate
COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc2cc(O)c(OC)cc2O	RDA	methyl 3-chloro-2-{3-[(2,5-dihydroxy-4-methoxyphenyl)amino]-3-oxopropyl}-4,6-dihydroxybenzoate
C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1	RDC	radicicol
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(=O)NC(=O)NC2=O	RDD	1-beta-d-ribofuranosyl-1,3,5-triazinane-2,4,6-trione
COc1cc(N)c(OC)c(CCOC(=O)c2cc(Cl)c(O)cc2O)c1OC	RDE	2-(3-amino-2,5,6-trimethoxyphenyl)ethyl 5-chloro-2,4-dihydroxybenzoate
CC(C)C[C@H](N[P@@](O)(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O	RDF	n-alpha-l-rhamnopyranosyloxy(hydroxyphosphinyl)-l-leucyl-l-tryptophan
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)NCc4occc4	RDG	2'-deoxy-n-(furan-2-ylmethyl)guanosine 5'-(dihydrogen phosphate)
OC(=O)C(=C)Oc1cccc(c1)C(O)=O	RDH	3-[(1-carboxyvinyl)oxy]benzoic acid
C[C@@H]1C[C@H]2O[C@@H]2CCCCC(=O)C[C@H]3[C@H](Cl)C(=O)CC(=O)[C@H]3C(=O)O1	RDI	radicicol
CCNC(=O)CSc1oc(nn1)C(C)C	RDJ	n-ethyl-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
C[C@]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34	RDK	(4s)-6-chloro-n-(isoquinolin-4-yl)-4-methyl-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C(=O)C(=O)NC2=C1NC(=O)NC2=O	RDL	6,7-dioxo-5h-8-ribitylaminolumazine
CC(=O)N[C@H](CCc1ccccc1)C(O)=O	RDM	(2r)-2-(acetylamino)-4-phenylbutanoic acid
OC(=O)[C@H]1CN(CC12CCC2)c3ncnc4[nH]c5ccccc5c34	RDN	(8r)-6-(9h-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
CCOC(=O)CCC(=O)N1CCc2c1cccc2C(F)(F)F	RDO	ethyl 4-oxidanylidene-4-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]butanoate
OC[C@H]1O[C@H](O[P](O)(O)=O)[C@H](O)[C@@H]1O	RDP	alpha-d-ribose-1-phosphate
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccc(N[S](C)(=O)=O)cc23)c4cc(Cl)ccc4C1=O	RDQ	(4s)-6-chloro-n-{6-[(methanesulfonyl)amino]isoquinolin-4-yl}-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OCCn1c(CN2CCN(CC2=O)[S](=O)(=O)c3sc4cc(Cl)ccc4c3)cc5cnccc15	RDR	4-[(6-chloro-1-benzothien-2-yl)sulfonyl]-1-{[1-(2-hydroxyethyl)-1h-pyrrolo[3,2-c]pyridin-2-yl]methyl}piperazin-2-one
CC[C@@H](C)Oc1cc(N)nc(Sc2cccc(Cl)c2)n1	RDS	6-sec-butoxy-2-[(3-chlorophenyl)sulfanyl]-4-pyrimidinamine
COc1cc2CCN([C@H](C)c2cc1OC)[S](N)(=O)=O	RDT	(1r)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1h)-sulfonamide
OC[C@H]1CN(CC2(CCC2)O1)c3ncnc4[nH]c5cc(F)ccc5c34	RDU	[(6r)-8-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]methanol
O=C(CCC1CCCC1)N2CCNCC2	RDV	3-cyclopentyl-1-(piperazin-1-yl)propan-1-one
CN(CCO)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1	RDX	(4s)-6-chloro-2-[(2-hydroxyethyl)(methyl)sulfamoyl]-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
C[C@H](N(C)C(=O)OCc1ccccc1)C(O)=O	RDY	n-[(benzyloxy)carbonyl]-n-methyl-l-alanine
CC(C)=CCC\C(C)=C\CO[P](O)(O)=O	RDZ	geranyl phosphate
[Re]	RE	rhenium
N[C@@H](C[C@]1(O)C(=O)Nc2ccccc12)C(O)=O	RE0	3-[(3r)-3-hydroxy-2-oxo-2,3-dihydro-1h-indol-3-yl]-l-alanine
C[C@@H](NC(=O)CCCC[C@H](NC(=O)C[NH3+])C([O-])=O)[P](O)([O-])=O	RE1	glycyl-l-a-aminopimelyl-e-(d-2-aminoethyl)phosphonate
Oc1ccc(CCc2cc(O)cc(O)c2)cc1	RE2	5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol
N[C@@H](C[C@@]1(O)C(=O)Nc2ccccc12)C(O)=O	RE3	3-[(3s)-3-hydroxy-2-oxo-2,3-dihydro-1h-indol-3-yl]-l-alanine
Cc1cc(NCc2cccnc2)nc(N)n1	RE4	6-methyl-n~4~-[(pyridin-3-yl)methyl]pyrimidine-2,4-diamine
C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(=O)N[C@@H](CCC(O)=O)C(O)=O	RE5	l-glutamate tenofovir
CC[C@@H](C)CCCC(O)=O	RE6	(5r)-5-methylheptanoic acid
C[C@@H](NCCn1cccn1)c2ccc(F)cc2	RE7	(1r)-1-(4-fluorophenyl)-n-[2-(1h-pyrazol-1-yl)ethyl]ethan-1-amine
Oc1ccc2ccccc2c1N=Nc3ccc(c4ccccc34)[S](O)(=O)=O	RE8	4-[(e)-(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
CC(/C=C/C[C@]1(C)CC2=C(CCCC2(C)C)C1=C)=C\C(O)=O	RE9	6-(2,3,4,5,6,7-hexahydro-2,4,4-trimethyl-1-metyleneinden-2-yl)-3-methylhexa-2,4-dienoic acid
CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)C(C)(C)CCC1	REA	retinoic acid
N#CCc1ccc(Nc2nccc(Nc3cc([nH]n3)C4CC4)n2)cc1	REB	[4-({4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)phenyl]acetonitrile
N[C@H](CCCCC(=O)N[C@@H]([C@H]1SCC(=C)C(=N1)C(O)=O)C(O)=O)C(O)=O	REC	cephalosporin
OC(=O)CCCC[C@@H](S)CCS	RED	dihydrolipoic acid
C[N+](C)(C)NCCC(O)=O	REE	2-(2-carboxyethyl)-1,1,1-trimethyldiazanium
Oc1cc2C(=O)Oc3c(O)c(O)cc4C(=O)Oc(c1O)c2c34	REF	2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione
O=C(NC[C@@H]1CCCO1)NC2CCCC2	REG	1-cyclopentyl-3-[[(2~{s})-oxolan-2-yl]methyl]urea
CC(=O)N1CC2(CCC2)c3c(F)cccc13	REH	1-(4-fluoranylspiro[2~{h}-indole-3,1'-cyclobutane]-1-yl)ethanone
O|[Re+](|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])|n1c[nH]cc1	REI	tricarbonyl (aqua) (imidazole) rhenium(i)
N1|[Re+](|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])OC(=O)[C@@H]1CO	REJ	tricarbonyl (l-serine) rhenium(i)
C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(=O)N[C@H](CC(O)=O)C(O)=O	REK	d-aspartate tenofovir
O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O	REL	d-glucuronic acid
CC(C)(C)[S](=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2[nH]cnc2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)[C@@H](O)C4CC4	REM	nalpha-[(2s)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-n-[(1s,2r,3s)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-l-histidinamide
COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O	REN	(s)-reticuline
[O-][Re](=O)(=O)=O	REO	perrhenate
[Re].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc3cccnc23	REP	(1,10 phenanthroline)-(tri-carbon monoxide) rhenium (i)
[Re]|1(|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])|n2ccc(C)c3ccc4c(C)ccn|1c4c23	REQ	(1,10 phenanthroline)-(tri-carbon monoxide) rhenium (i)
C[C@@H]1O[C@@H](O)C[C@](C)(N)[C@@H]1O	RER	vancosamine
ONC(=O)[C@H](O)[C@H](O)CO[P](O)(O)=O	RES	4-phospho-d-erythronohydroxamic acid
CC(=C\C=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	RET	retinal
CNC(=O)[C@H](C)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1	REU	(4s)-6-chloro-n-(isoquinolin-4-yl)-2-[(2s)-1-(methylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CC[C@@H](c1ccccc1)c2cc(O)c(OC)c(OC)c2O	REV	2,3-dimethoxy-5-[(1s)-1-phenylpropyl]benzene-1,4-diol
COc1ccc(cc1)N2[C@@H]([C@H](Cc3cccc(OCCc4nc(oc4C)c5ccccc5)c3)C2=O)C(O)=O	REW	(2s,3s)-1-(4-methoxyphenyl)-3-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-4-oxoazetidine-2-carboxylic acid
C[C@@H](NC(=O)[C@@H](C)NC(=O)CCCC[C@H](NC(=O)C[NH3+])C([O-])=O)C(O)=O	REX	glycyl-l-alpha-amino-epsilon-pimelyl-d-alanyl-d-alanine
C[C@@H](NC(=O)CCCC[C@H](NC(=O)C[NH3+])C([O-])=O)C(O)=O	REY	glycyl-l-alpha-amino-epsilon-pimelyl-d-alanine
C[C@@H](NC(=O)CCCC[C@@H](N)C(O)=O)C(O)=O	REZ	(2r)-2-amino-7-{[(1r)-1-carboxyethyl]amino}-7-oxoheptanoic acid
CO[C@@H]1CN(C[C@@H](CO)O1)c2ncnc3[nH]c4cc(F)ccc4c23	RF0	[(2s,6s)-4-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)-6-methoxymorpholin-2-yl]methanol
CC(C)(C)OC(=O)N1CCC(CC1)c2onc(n2)c3sccc3	RF1	tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
Fc1ccc(cc1)c2[nH]c(nn2)c3ccccc3	RF2	3-(4-fluorophenyl)-5-phenyl-4h-1,2,4-triazole
O=C(Cc1sccc1)N2CCC(CC2)c3onc(n3)c4sccc4	RF3	1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine
Cc1cccc(C)c1OCCSc2nc3ccccc3n2CC(O)=O	RF4	(2-{[2-(2,6-dimethylphenoxy)ethyl]sulfanyl}-1h-benzimidazol-1-yl)acetic acid
O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1F	RF5	2-deoxy-2-fluoro-5-o-phosphono-alpha-d-arabinofuranose
CCc1cc(CC)nc(N)n1	RF6	4,6-diethylpyrimidin-2-amine
CN(O)C(=O)C[C@@H](C[P](O)(O)=O)c1ccccc1	RF7	{(2r)-4-[hydroxy(methyl)amino]-4-oxo-2-phenylbutyl}phosphonic acid
OC(=O)CCCCCCCCCCCCCCC(O)=O	RF8	hexadecanedioic acid
C[C@@H](NCCCC[C@H](N)C(O)=O)C(O)=O	RF9	n~6~-[(1r)-1-carboxyethyl]-l-lysine
CC1=C[C@H]2[C@H]3C[C@H](CCN3[Ru++]45(N2CC1)(N6CCCCC6=C7CCCCN47)N8CCC=CC8=C9CCC=CN59)C[C@H]%10[C@H](F)[C@@H](F)[C@H]([C@H](F)[C@@H]%10F)[C@@H]%11[C@@H](F)[C@@H](F)[C@H](N[C@H]%12C%13CC%14CC(C%13)CC%12C%14)[C@@H](F)[C@H]%11F	RFA	delta-bis(2,2'-bipyridine)-(5-methyl-2-2'-bipyridine)-c2-adamantane ruthenium (ii)
CC1=C[C@H]2[C@@H]3C[C@H](CCN3[Ru++]45(N2CC1)(N6CCCCC6=C7CCCCN47)N8CCC=CC8=C9CCC=CN59)C[C@@H]%10[C@@H](F)[C@H](F)[C@H]([C@H](F)[C@H]%10F)[C@@H]%11[C@H](F)[C@@H](F)[C@@H](N[C@H]%12C%13CC%14CC(C%13)CC%12C%14)[C@@H](F)[C@@H]%11F	RFB	lambda-bis(2,2'-bipyridine)-(5-methyl-2-2'-bipyridine)-c2-adamantane ruthenium (ii)
CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)[n+]3c[nH]c4c(N)ncnc34	RFC	(r)-ibuprofenoyl-coenzyme a
CSCC[C@H](N[P](O)(=O)CO[C@H](C)Cn1cnc2c(N)ncnc12)C(O)=O	RFE	l-methionine tenofovir
Cn1ncc2cncc(NC(=O)[C@@H]3CN(Cc4ccc(Cl)cc34)[S](=O)(=O)CC5(CC5)C#N)c12	RFF	(4s)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-n-(1-methyl-1h-pyrazolo[4,3-c]pyridin-7-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
COc1nn(cc1C(=O)Nc2cccc(n2)c3nncn3C(C)C)c4cnccn4	RFG	3-methoxy-n-{6-[4-(propan-2-yl)-4h-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1h-pyrazole-4-carboxamide
CO[C@@H](\C=C\O[C@@]1(C)Oc2c(C)c(O)c3C(=O)C(=C(/C=N/N4CCN(C)CC4)C(=O)c3c2C1=O)O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(C)/C(N)=O	RFH	(1e,3s,4r,5s,6r,7r,8r,9s,10s,11e,13e)-15-amino-1-{[(2s)-5,7-dihydroxy-2,4-dimethyl-8-{(e)-[(4-methylpiperazin-1-yl)imino]methyl}-1,6,9-trioxo-1,2,6,9-tetrahydronaphtho[2,1-b]furan-2-yl]oxy}-7,9-dihydroxy-3-methoxy-4,6,8,10,14-pentamethyl-15-oxopentadeca-1,11,13-trien-5-yl acetate
Fc1ccc2c([nH]c3ncnc(N4CC[C@@H](C4)N5CCOC5=O)c23)c1	RFI	3-[(3s)-1-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=S)O[C@H]1n2cnc3C(=O)NC(=Nc23)N	RFJ	2'-o-methyl-5'-o-thiophosphonoguanosine
CN(C)c1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)C6=Nc2cc1C	RFL	8-demethyl-8-dimethylamino-flavin-adenine-dinucleotide
O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(NC(=O)c5ccccc5)cc4	RFM	n-{4-[(1h-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}benzamide
C[C@@](CCN1C=CC(=CC1=O)c2ccccc2)(C(=O)NO)[S](C)(=O)=O	RFN	(2r)-n-hydroxy-2-methyl-2-(methylsulfonyl)-4-(2-oxo-4-phenylpyridin-1(2h)-yl)butanamide
COCC(=O)n1ccc2c(Cl)cccc12	RFO	1-(4-chloranylindol-1-yl)-2-methoxy-ethanone
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)c(\C=N\N5CCN(C)CC5)c(O)c4c3C2=O	RFP	rifampicin
O[C@H](COc1cccc(NC(=N)c2sccc2)c1)c3cccc(NC(=N)c4sccc4)c3	RFQ	n-{3-[(1s)-2-(3-{(z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccc(N[S](C)(=O)=O)cc23)c4cc(Cl)ccc4C1	RFR	(4s)-6-chloro-n-{6-[(methanesulfonyl)amino]isoquinolin-4-yl}-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Brc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3	RFS	br-paroxetine
CCCCSC(=S)SC(C)(C)C(=O)NCCN1C(=O)CCC1=O	RFT	butyl 1-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-methyl-1-oxopropan-2-yl carbonotrithioate
Fc1ccc2c([nH]c3ncnc(N4CC[C@H](C4)N5CCOC5=O)c23)c1	RFU	3-[(3r)-1-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)cc(O)c4c3[C@H]2O	RFV	rifamycin sv
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO[P]([O-])([O-])=O	RFW	n-acetyl-d-glucosamine-6-phosphate
CNCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2	RFX	(3r)-n-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
Ic1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3	RFY	i-paroxetine
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3cc(Cl)c(Cl)cc23	RFZ	5,6-dichloro-1-beta-d-ribofuranosyl-1h-benzimidazole
CC(=O)N1CCc2c1ccc(Cl)c2C(F)(F)F	RG0	1-[5-chloranyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CC(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	RG1	rhodopin b-d-glucoside
OC(=O)c1nc2ccc(cc2nc1NCc3ccc(Cl)cc3)C(F)(F)F	RG2	3-[(4-chlorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(ccc23)[S](C)(=O)=O)c4cc(Cl)ccc4C1=O	RG3	(4s)-6-chloro-n-[7-(methanesulfonyl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
N#CC[C@@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34	RG4	(3s)-3-cyclopentyl-3-[4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl]propanenitrile
Fc1ccc2c([nH]c3ncnc(N4CCO[C@H](C4)c5[nH]nnn5)c23)c1	RG5	7-fluoro-4-[(2r)-2-(1h-tetrazol-5-yl)morpholin-4-yl]-9h-pyrimido[4,5-b]indole
Oc1c(Cl)cc(SC(F)(F)F)cc1SC(F)(F)F	RG6	2-chloro-4,6-bis[(trifluoromethyl)sulfanyl]phenol
C[C@H](N[S](=O)(=O)c1ccc(c(Cl)c1Cl)c2sc(nc2C(=O)N3CCC(F)CC3)C(=O)NCC(C)(C)O)C(F)(F)F	RG7	5-(2,3-dichloro-4-{[(2s)-1,1,1-trifluoropropan-2-yl]sulfamoyl}phenyl)-4-(4-fluoropiperidine-1-carbonyl)-n-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CC(C)(O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1	RG9	2-(3-chlorophenyl)-n-[7-(2-hydroxypropan-2-yl)isoquinolin-4-yl]acetamide
CO[C@@H]1CC(=C/C=C/C(=O)O[C@@H]([C@@H](C)/C=C/[C@@H](C[C@H](OC)[C@@H](C)/C=C/[C@H](C[C@H](OC)[C@@H](C)[C@H]2CC(=CC(=O)O2)C1)OC)OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC)/C	RGA	reidispongiolide a
CO[C@@H]1CC(=C/C=C/C(=O)O[C@@H]([C@@H](C)/C=C/[C@@H](C[C@H](OC)[C@@H](C)/C=C/[C@H](C[C@H](OC)[C@@H](C)[C@H]2CC(=CC(=O)O2)C1)OC)OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](CCC(O)=O)OC)/C	RGC	reidispongiolide c
OCC[C@@]12CN(C[C@@H]1C[C@@H](CO)O2)C(=O)C3CCC3	RGD	cyclobutyl[(2s,3as,6as)-6a-(2-hydroxyethyl)-2-(hydroxymethyl)hexahydro-5h-furo[2,3-c]pyrrol-5-yl]methanone
C[S@@](=O)CC(=N)NCCC[C@H](N)C(O)=O	RGE	(2s)-2-amino-5-(2-(methylsulfinyl)acetimidamido)pentanoic acid
OC(=O)[C@@H]1CN(CC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34	RGF	(8s)-6-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	RGG	(2r)-2,3-dihydroxypropyl beta-d-galactopyranoside
CNC(O)=O	RGI	methylcarbamic acid
CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc3ccc(Cl)cc3F	RGJ	4-(4-chloro-2-fluoro-anilino)-6,7-dimethoxy-n-methyl-quinoline-3-carboxamide
Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2	RGK	2-(4-aminophenyl)-3,4-dihydroquinazolin-4-one
N[C@@H](CCCNC(N)=[NH2+])C=O	RGL	arginal
CN1[C@H]2C[C@H]3CN(C[C@@]13C(=O)c4c[nH]cc24)C(C)=O	RGM	(3as,8s,9as)-2-acetyl-10-methyl-2,3,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrol-4(1h)-one
O[C@@H]1CC(F)(F)C[C@H]1O	RGN	(1~{r},2~{r})-4,4-bis(fluoranyl)cyclopentane-1,2-diol
FC1(F)C[C@@H]2Cc3ccccc3N2C1=O	RGO	(3~{a}~{s})-2,2-bis(fluoranyl)-3~{a},4-dihydro-3~{h}-pyrrolo[1,2-a]indol-1-one
N[C@H](CCC(=O)O[P](O)(O)=O)C(O)=O	RGP	gamma-glutamyl phosphate
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1	RGQ	(4s)-6-chloro-n-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
N[C@@H](CCNC(=O)[C@@H](CSSC[C@@H](NC(=O)CC(O)=O)C(=O)NCC[C@H](N)C(O)=O)NC(=O)CC(O)=O)C(O)=O	RGS	4n-malonyl-cysteinyl-2,4-diaminobutyrate disulfide
Nc1nc(O[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c3ncn([C@@H]4O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]4O)c3n1	RGT	2-amino-9-{5-o-[(r)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-d-ribofuranosyl}-9h-purin-6-yl 5-o-phosphono-beta-d-ribofuranoside
O=C1CC[C@@H]2Cc3ccccc3N12	RGU	(3~{a}~{r})-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one
CN1[C@H]2C[C@H]3CN(C[C@@]13C(=O)c4c[nH]cc24)C=O	RGV	(3as,8s,9as)-10-methyl-4-oxo-1,4,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrole-2(3h)-carbaldehyde
Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCC45CC6CC(CC(C6)C4)C5)N[C@H](c7ccc(Cl)cc7)c2c1C	RGW	~{n}-(1-adamantylmethyl)-2-[(7~{r},9~{s})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide
Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)NC5CC5	RGX	(4s)-6-chloro-2-(cyclopropylsulfamoyl)-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CN1[C@H]2C[C@H]3CNC[C@@]13[C@H](O)c4c(C)noc24	RGY	(4r,4as,7as,9s)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4h-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c3ccccn3	RGZ	(r)-rosiglitazone
[Rh+]	RH	rhodium
N[C@@H](CC(O)=O)[C@H](O)CSCc1ccccc1	RH0	3-amino-5-s-benzyl-2,3-dideoxy-5-thio-d-erythro-pentonic acid
CC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)CO	RH1	2,5-diaziridin-1-yl-3-(hydroxymethyl)-6-methylcyclohexa-2,5-diene-1,4-dione
NCCCC[C@H](NCc1sc(cc1)c2cccnc2)C(N)=O	RH2	n~2~-{[5-(pyridin-3-yl)thiophen-2-yl]methyl}-l-lysinamide
[Rh+3]	RH3	rhodium(iii) ion
COC(=O)[C@H](Cc1occc1)c2ccncc2	RH4	methyl (2r)-3-(furan-2-yl)-2-(pyridin-4-yl)propanoate
NC(=N)c1ccc(cc1OCc2cccnc2)[C@H]3Cc4ccccc4B(O)O3	RH5	4-[(3~{r})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
CCN(CC)c1ccc2C=C(/C=C/C)C(=O)Oc2c1	RH6	(2e)-3-[7-(diethylamino)-2-oxo-2h-1-benzopyran-3-yl]prop-2-enal, bound form
COC(=O)N1C[C@@H]2C[C@@H]3O[C@@]2(C1)Cc4nccnc34	RH7	methyl (5as,8as,10s)-8,8a,9,10-tetrahydro-5h-5a,10-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-b]pyrazine-7(6h)-carboxylate
CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnn5ncccc45)cc2F	RH8	~{n}-[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
CO[C@@H]\1C[C@H](O)CC(=O)O[C@@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC)C(C)(C)[C@@H](O)Cc2occ(n2)[C@H](C\C=C\C=C\[C@@H](C[C@H](O)CC(=O)O[C@@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC)C(C)(C)[C@@H](O)Cc3occ(n3)[C@H](C/C=C/C=C\1)OC)OC)OC	RH9	rhizopodin
C[C@@H]1O[C@@H](O[P](O)(O)=O)[C@H](O)[C@H](O)[C@H]1O	RHA	6-deoxy-1-o-phosphono-alpha-l-rhamnopyranose
CCN(CC)c1ccc2c(OC3=CC(C=CC3=C2c4ccccc4C(O)=O)=[N+](CC)CC)c1	RHB	n-[9-(2-carboxyphenyl)-6-(diethylamino)-3h-xanthen-3-ylidene]-n-ethylethanaminium
N[C@@H](CCSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O	RHC	(2s)-2-amino-4-[[(2s,3s,4r,5r)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
N.N.N.N.N.N.[Rh+3]	RHD	rhodium hexamine ion
Cl[Re](Cl)(Cl)(Cl)(Cl)Cl	RHE	rhenium (iv) hexachloride
[Rh++]	RHF	rhodium(ii) ion
FC(F)(F)[S](=O)(=O)N1C[C@@H]2C[C@H]3CCNC[C@]2(C1)O3	RHG	(3ar,8s,9as)-2-[(trifluoromethyl)sulfonyl]decahydro-3a,8-epoxypyrrolo[3,4-c]azocine
Cc1nc2ccc(nc2n1CCOc3ccccn3)c4cc(N)nc(N)c4	RHH	4-[2-methyl-3-(2-pyridin-2-yloxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(ccc23)[S](C)(=O)=O)c4cc(Cl)ccc4C1	RHI	(4s)-6-chloro-n-[7-(methanesulfonyl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
O[C@@H]1C[C@@H]2C[C@H]3CN(C[C@]3(O2)[C@@H]1O)C(=O)C4CCC4	RHJ	cyclobutyl[(3as,4r,5r,7s,8as)-4,5-dihydroxyhexahydro-1h-3a,7-epoxycyclohepta[c]pyrrol-2(3h)-yl]methanone
[Rh]|1|n2ccccc2N(C(=O)CCCCCCCCCCC)c3ccccn|13	RHL	[n,n-di(pyridin-2-yl-kappan)dodecanamide]rhodium
C[C@@H]1CNCCN2C[C@@H](C)N[Rh++]23(N1)N=C4c5ccccc5c6ccccc6C4=N3	RHM	delta-alpha-rh[2r,9r-diamino-4,7-diazadecane]9,10-phenanthrenequinone diimine
OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1	RHN	4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
CN(C)C1=CCC2=C(c3ccc(cc3OC2=C1)N(C)C)c4ccc(cc4C(O)=O)N5C(=O)C=CC5=O	RHO	tetramethylrhodamine-5-maleimide
Oc1ccc2CC[C@@H](NCC#C)c2c1	RHP	(3r)-3-(prop-2-ynylamino)indan-5-ol
CCNc1cc2OC3=CC(=[NH+]CC)C(=CC3=C(c4ccccc4C(=O)OCC)c2cc1C)C	RHQ	rhodamine 6g
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCOC[C@@H](CO[P](O)(O)=O)OC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C	RHR	(2s)-3-{[(3r,7s,11s,15s)-3,7,11,15,19-pentamethylicosyl]oxy}-2-{[(2r,6s,10s,14r)-2,6,10,14,18-pentamethylnonadecyl]oxy}propyl dihydrogen phosphate
CCC(CC)NC(=O)C[C@@H](C(N)=O)C(C)(C)C	RHS	3-(carboxyamide(2-carboxyamide-2-tertbutylethyl))pentan
Cn1cnc2ccc(cc12)c3cc(N)nc(N)c3	RHT	4-(3-methylbenzimidazol-5-yl)pyridine-2,6-diamine
Cn1c(S)nnc1C(F)(F)F	RHU	4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiol
CCOC(=O)CNC(=O)[C@H](C)c1cc(C)ccn1	RHV	ethyl n-[(2r)-2-(4-methylpyridin-2-yl)propanoyl]glycinate
Nc1cc(cc(N)n1)c2ccc3occc3c2	RHW	4-(1-benzofuran-5-yl)pyridine-2,6-diamine
[Rh]c1c(cccc1C2=N[C@H](CO2)c3ccccc3)C4=N[C@H](CO4)c5ccccc5	RHX	[2,6-bis(4-phenyl)-1,3-oxazolin-2-yl]rhodium(iii)
CC(=O)N1C[C@@H]2C[C@@H]3O[C@@]2(C1)Cc4[nH]cnc34	RHY	1-[(4as,7as,9s)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazol-6(5h)-yl]ethan-1-one
COc1cc(ccc1Cl)c2ccnc(N)c2	RHZ	4-(4-chloranyl-3-methoxy-phenyl)pyridin-2-amine
Clc1ccc2c(c1)[C@@H](CN[S]2(=O)=O)C(=O)Nc3cncc4ccccc34	RI1	(4s)-6-chloro-n-(isoquinolin-4-yl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(O)=O)O[P](O)(O)=O	RI2	1,5-di-o-phosphono-alpha-d-ribofuranose
OC(=O)[C@]1(F)CN(C[C@H]1C2CC2)c3ncnc4[nH]c5cc(F)ccc5c34	RI3	(3r,4r)-4-cyclopropyl-3-fluoro-1-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)pyrrolidine-3-carboxylic acid
C1CCc2nc([C@H]3CCCO3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5	RI4	(3p)-2-[(2r)-oxolan-2-yl]-4-phenyl-3-(1h-tetrazol-5-yl)-6,7,8,9-tetrahydro-5h-cyclohepta[b]pyridine
CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@]35C	RI5	(1ar,2ar,3s,6r,6as,8as,8br,9r)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c yclopropa[a]azulene-4,8(3h)-dione
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(Cl)ccc23)c4cc(Cl)ccc4C1	RI6	(4s)-6-chloro-n-(7-chloroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
COC(=O)C[C@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23	RI7	methyl [(2s)-4-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate
CCC[S](=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)ncnc23)c1F	RI8	4-amino-n-{2,6-difluoro-3-[(propylsulfonyl)amino]phenyl}thieno[3,2-d]pyrimidine-7-carboxamide
CCC[S](=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NCCO)ncn2)c1F	RI9	n-{2,4-difluoro-3-[({6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}carbamoyl)amino]phenyl}propane-1-sulfonamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O	RIA	2'-o-[(5'-phospho)ribosyl]adenosine-5'-monophosphate
OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O	RIB	alpha-d-ribofuranose
Cc1cc2ncn([C@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2cc1C	RIC	phosphoric acid mono-[5-(5,6-dimethyl-benzoimidazol-1-yl)-3,4-dihydroxy-tetrahydro-furan-2ylmethyl] ester
CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1[S](=O)(=O)N4CCOCC4	RID	(3r,5r)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-4-(morpholin-4-ylsulfonyl)-3-phenyl-1h-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)n(nc1C(=O)N(C)[C@H](C)c2ccccc2)c3ccc(F)cc3	RIE	(3r,5r)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{methyl[(1r)-1-phenylethyl]carbamoyl}-1h-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid
CO[C@H]1\C=C\O[C@@]2(C)OC3=C([C@H]4[C@H](C(=C3C)O)C(=C(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)COC(=O)CC5=CN(C)C=CC5)[C@@H]1C)C)C(=C4O)N6CCOCC6)O)C2=O	RIF	rifamycin cgp 4832
CNC(=O)CN1Cc2ccc(Cl)cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5ccccc45	RIJ	2-[(1'p,3's)-6-chloro-1'-(isoquinolin-4-yl)-2',5'-dioxo-1h-spiro[isoquinoline-4,3'-pyrrolidin]-2(3h)-yl]-n-methylacetamide
OC(=O)CC[C@@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23	RIK	3-[(2r)-4-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]propanoic acid
CC1(C)OC[C@@H](CO[P@](O)(=O)CCCCC=C)O1	RIL	[(4r)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate
C[C@@H](N)C12CC3CC(CC(C3)C1)C2	RIM	rimantadine
N[C@H]1CCCCCCCCCCNC1=O	RIN	3-amino-azacyclotridecan-2-one
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O	RIO	ribostamycin
O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O	RIP	beta-d-ribopyranose
CC(=O)N1CCc2c(Cl)c(Cl)ccc12	RIQ	1-[4,5-bis(chloranyl)-2,3-dihydroindol-1-yl]ethanone
CC1=C(C)C(C)([Ir])C(=C1C)C	RIR	[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienyl]iridium(iii)
OC(Cc1cccnc1)([P](O)(O)=O)[P](O)(O)=O	RIS	1-hydroxy-2-(3-pyridinyl)ethylidene bis-phosphonic acid
CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3scnc3)Cc4ccccc4	RIT	ritonavir
CN(C)CCOc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1	RIU	2-(3-chlorophenyl)-n-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}acetamide
Clc1sc(cc1)C(=O)NC[C@H]2CN(C(=O)O2)c3ccc(cc3)N4CCOCC4=O	RIV	5-chloro-n-({(5s)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide
Fc1ccc2c([nH]c3ncnc(NN4CCCC4=O)c23)c1	RIW	1-[(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one
COC(=O)C(=O)n1ccc2c(Cl)cccc12	RIX	methyl 2-(4-chloranylindol-1-yl)-2-oxidanylidene-ethanoate
CCN[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1	RIY	(4s)-6-chloro-2-(ethylsulfamoyl)-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OC(=O)[C@@H]1CCCC[C@@H]1Nc2ncnc3[nH]c4cc(F)ccc4c23	RIZ	(1r,2s)-2-[(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid
C=CC(=O)N1CCc2ccccc12	RJ0	1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
NC(=N)NC(=N)Nc1cc(ccc1Cl)C(F)(F)F	RJ1	n-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide
C1CN(CCN1)c2cc(ccn2)c3ccc4occc4c3	RJ2	1-[4-(1-benzofuran-5-yl)pyridin-2-yl]piperazine
OC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1	RJ3	4-[2-(3-chlorophenyl)acetamido]isoquinoline-7-carboxylic acid
O=CN1C[C@H]2C[C@H]3O[C@]2(C1)Cc4[nH]cnc34	RJ4	(4ar,7ar,9r)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5h)-carbaldehyde
COc1ccc(cc1)c2ccnc(N)c2	RJ5	4-(4-methoxyphenyl)pyridin-2-amine
COc1cc(NC(=N)NC(N)=N)cc(OC)c1	RJ6	n-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide
CCOC(=O)[C@@H](F)[C@@H](O)c1cccnc1	RJ7	ethyl (2s,3s)-2-fluoro-3-hydroxy-3-(pyridin-3-yl)propanoate
Nc1cc(ccn1)c2ccc3occc3c2	RJ8	4-(1-benzofuran-5-yl)pyridin-2-amine
OC(=O)[C@H]1CCCC[C@H]1Nc2ncnc3[nH]c4cc(F)ccc4c23	RJ9	(1s,2r)-2-[(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid
C\C=C\[C@@H]1O[C@H](C[C@@H](O)[C@@H]1C)[C@H](O)/C=C/C=C(C)/C[C@@H](C)/C=C(C)\C=C\[C@H](O)CCCC(O)=O	RJA	ratjadone a, bound form
OC(=O)CC1(Cc2ccccc2C1)C(=O)NCc3sc4ccccc4n3	RJB	2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]ethanoic acid
CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCNC(=O)N[S](=O)(=O)c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]5(C)CC[C@@H](O)[C@H](F)[C@@H]15	RJC	1-[(3r)-3-[(3r,4r,5s,6r,7r,8s,9s,10r,13r,14s,17r)-6-ethyl-4-fluoranyl-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]butyl]-3-(phenylsulfonyl)urea
C[C@H]1CN[C@@](C)(CN1C(=O)NCC2CC2)C(=O)NC3CC3	RJD	(3s,6s)-n~3~-cyclopropyl-n~1~-(cyclopropylmethyl)-3,6-dimethylpiperazine-1,3-dicarboxamide
CNc1nc(OCCOC)nc2N(Cc3ccccc3)C(=O)Nc12	RJE	2-(2-methoxyethoxy)-6-(methylamino)-9-(phenylmethyl)-7h-purin-8-one
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cccc(C)c23)c4cc(Cl)ccc4C1=O	RJF	(4s)-6-chloro-2-[2-(methylamino)-2-oxoethyl]-n-(5-methylisoquinolin-4-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
O=C1C[C@H]2[C@H]3C[C@@H]4CNC[C@@]14[N@]3Cc5ccccc25	RJG	(3ar,10r,10ar,11ar)-1,2,3,5,10,10a,11,11a-octahydro-3a,10-ethanopyrrolo[3',4':4,5]pyrrolo[1,2-b]isoquinolin-13-one
COC[C@H]1COCCN1c2n3nc(C)cc3ncc2NC(=O)Nc4ccc(OC)c(Cl)c4	RJH	1-(3-chloranyl-4-methoxy-phenyl)-3-[7-[(3~{s})-3-(methoxymethyl)morpholin-4-yl]-2-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]urea
NC(=O)[C@H]1C(=O)NC(=O)N(C1=O)c2ccccc2	RJI	2,4,6-trioxo-1-phenyl-hexahydropyrimidine-5-carboxamide
CC[C@@]1(CCN(C)CCN1)C(=O)NCc2ccccc2	RJJ	(5r)-n-benzyl-5-ethyl-1-methyl-1,4-diazepane-5-carboxamide
NCc1cnn(c1)c2ccc(NC(=O)N[C@H]3COc4ccc(Br)cc4C3)cc2Cl	RJK	1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chloranyl-phenyl]-3-[(3~{r})-6-bromanyl-3,4-dihydro-2~{h}-chromen-3-yl]urea
COc1cncc(c1)C(=O)NCCNC(=O)c2ncccc2O	RJL	3-hydroxy-n-{2-[(5-methoxypyridine-3-carbonyl)amino]ethyl}pyridine-2-carboxamide
CC1(C)[C@H]([C@H]1C(=O)Nc2ccccc2c3ccccc3)C(O)=O	RJM	(1s,3r)-3-[([1,1'-biphenyl]-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
O=C(NCc1ccc(cc1)C2=Nc3ccccc3C(=O)N2)OCc4ccccc4	RJN	benzyl n-{[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]methyl}carbamate
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccc(F)cc23)c4cc(Cl)ccc4C1=O	RJO	(4s)-6-chloro-n-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
O[C@@H]1C[C@@](O)(C=C(CCC(=O)Nc2ccccc2)C1=O)C(O)=O	RJP	(1r,5r)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid
CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@@H]6C=C[C@H]7CC[C@H](N7C(=O)[C@@H]56)C(N)=O	RJQ	(3~{s},7~{r},10~{r},13~{s})-4-[(3~{s},6~{r},8~{a}~{s})-1'-[(2~{s})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxamide
O[C@H]1C[C@H](O)[C@H](Cn2cc(CCCOCC34CC5CC(CC(C5)C3)C4)nn2)[C@@H](O)[C@@H]1O	RJR	(1~{s},2~{r},3~{r},4~{s},5~{s})-4-[[4-[3-(1-adamantylmethoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexane-1,2,3,5-tetrol
Fc1cc(C[S](=O)(=O)NC(=O)c2cnn3ccccc23)ccc1Br	RJS	(8s)-n-[(4-bromo-3-fluorophenyl)methanesulfonyl]pyrazolo[1,5-a]pyridine-3-carboxamide
NC12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo]%16([O-])([O-])(O[Mo]9([O-])([O-])(O%10)[O++]5%16CC(N)(C[O++]6%11%12)C[O++]7%13%14)[O++]8%15C2	RJU	mn-mo(6)-n(2)-o(24)-c(8) cluster
CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@@H](O)[C@@H]3C1)C(=C)c4ccccc4	RJW	(1r,3ar,6ar)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
OC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1	RJX	4-[2-(3-chlorophenyl)acetamido]isoquinoline-6-carboxylic acid
CCOC(=O)c1csc(C)n1	RJY	ethyl 2-methyl-1,3-thiazole-4-carboxylate
Cc1nc2ccc(nc2n1CCOc3cccc(Br)n3)c4cc(N)nc(N)c4	RJZ	4-[3-[2-(6-bromanylpyridin-2-yl)oxyethyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CC(=O)Nc1sc(c(C)n1)[S](=O)(=O)Nc2ccc(C)c(c2)C#N	RK0	n-{5-[(3-cyano-4-methylphenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}acetamide
CCN1CCN=CC[C@]1(CC)C(=O)NCc2ccccc2	RK1	(7r)-n-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1h-1,4-diazepine-7-carboxamide
C[C@H](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4ccccn4	RK2	4-[2-methyl-3-[(2~{r})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
O[C@H]1[C@@H](O)[C@H]2O[C@@H]1CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O2)n4cnc5c6nccn6cnc45	RK3	(1s,3s,4r,5r,7r,15r,16s,17r)-5-imidazo[2,1-f]purin-3-yl-10,12-bis(oxidanyl)-10,12-bis(oxidanylidene)-2,6,9,11,13,18-hexaoxa-10$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{3,7}]octadecane-4,16,17-triol
OC(=O)c1cccc(CN2CCCCC2)c1	RK4	3-[(piperidin-1-yl)methyl]benzoic acid
Cc1oc2ccc(cc2c1C)c3cc(N)nc(N)c3	RK5	4-(2,3-dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine
CNC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1	RK6	4-[2-(3-chlorophenyl)acetamido]-n-methylisoquinoline-7-carboxamide
CCOC(=O)[C@H](F)[C@@H](O)c1ccc(Br)cn1	RK7	ethyl (2r,3s)-3-(5-bromopyridin-2-yl)-2-fluoro-3-hydroxypropanoate
C[C@@H](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4cccc(Br)n4	RK8	4-[3-[(2~{s})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CCC(=O)Nc1sc(c(C)n1)[S](=O)(=O)Nc2cccc(c2)C#N	RK9	n-{5-[(3-cyanophenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}propanamide
N=C(Nc1ccc(cc1)c2[nH]c(cc2)c3ccc(NC(=N)c4ccccc4)cc3)c5ccccc5	RKA	n,n'-(1h-pyrrole-2,5-diyldi-4,1-phenylene)dibenzenecarboximidamide
Clc1ccc2OCC[C@]3(CCN(C3=O)c4cncc5ccccc45)c2c1	RKC	(3'r)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-pyrrolidin]-2'-one
[NH3+]C[C@@](O)(c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3	RKD	(2s)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1h-pyrazol-4-yl)phenyl]ethanaminium
CN[C@]1(CCCCC1=O)c2ccccc2Cl	RKE	(r)-ketamine
COC(=O)N1C[C@@H]2C[C@@H]3O[C@@]2(C1)Cc4[nH]cnc34	RKG	methyl (4as,7as,9s)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5h)-carboxylate
Cc1oc2ccc(cc2c1)c3cc(N)nc(N)c3	RKH	4-(2-methyl-1-benzofuran-5-yl)pyridine-2,6-diamine
OC(=O)Cc1cccc(CNC(=O)c2ncnc3ccsc23)c1	RKI	(3-{[(thieno[3,2-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)acetic acid
CCN1C[C@@H]2C[C@@H]3N(C)[C@@]2(C1)[C@H](O)c4c(C)noc34	RKJ	(4r,4as,7as,9s)-6-ethyl-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4h-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
CCCCn1c(CCCC)nc2ccc(nc12)c3cc(N)nc(N)c3	RKK	4-(2,3-dibutylimidazo[4,5-b]pyridin-5-yl)pyridine-2,6-diamine
[Ru++]|1|2|3(|n4cccc5c4c6n|1cccc6c7nc8ccccc8nc57)(|n9ccnc%10ccc%11nccn|2c%11c9%10)|n%12ccnc%13ccc%14nccn|3c%14c%12%13	RKL	ru(tap)2(dppz) complex
[Ru].Cc1ccc2nc3c4cccnc4c5ncccc5c3nc2c1.c6cnc7c(ccc8nccnc78)n6.c9cncc(cccnccnc)n9	RKM	(11-methyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~n~4~,n~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~n~1~,n~10~)]ruthenium
C[NH2+]Cc1ccc(c(Cl)c1)c2ccccc2	RKN	(3-chloranyl-4-phenyl-phenyl)methyl-methyl-azanium
Clc1ccc(NC(=O)CSc2[nH]c3ccccc3n2)nc1	RKO	2-(1~{h}-benzimidazol-2-ylsulfanyl)-~{n}-(5-chloranylpyridin-2-yl)ethanamide
[Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8ccc9cccn|2c9c78)|n%10cccc%11c%10c%12n|3cccc%12c%13nc%14ccccc%14nc%11%13	RKP	lambda-ru(phen)2(dppz) complex
Cc1nc2ccc(nc2n1CCOc3ccccc3)c4cc(N)nc(N)c4	RKQ	4-[2-methyl-3-(2-phenoxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CN(C)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1	RKR	2-(3-chlorophenyl)-n-[6-(dimethylamino)isoquinolin-4-yl]acetamide
COC(=O)[C@H](CCCCN(O)C(C)=O)NC(=O)[C@@H](CCCCN(O)C(C)=O)NC(=O)c1cccc(O)c1O	RKS	methyl n~6~-acetyl-n~2~-[(2,3-dihydroxyphenyl)carbonyl]-n~6~-hydroxy-d-lysyl-n~6~-acetyl-n~6~-hydroxy-l-lysinate
c1cnc2c(ccc3nccnc23)n1	RKT	pyrazino[2,3-f]quinoxaline
OC(=O)C[C@H](NC(=O)c1cc(F)cc2[nH]cnc12)c3ccc(Br)cc3	RKU	(3s)-3-(4-bromophenyl)-3-[(6-fluoro-1h-benzimidazole-4-carbonyl)amino]propanoic acid
Cn1nc(cc1C(O)=O)c2occc2	RKV	3-(furan-2-yl)-1-methyl-1h-pyrazole-5-carboxylic acid
CNCC(=O)Nc1cc(cc(N)n1)c2ccc3occc3c2	RKW	~{n}-[6-azanyl-4-(1-benzofuran-5-yl)pyridin-2-yl]-2-(methylamino)ethanamide
COc1ccc(cc1)C(N)=N	RKX	4-methoxybenzenecarboximidamide
OC(=O)CCC(=O)c1ccc2OCCCOc2c1	RKY	4-(3,4-dihydro-2h-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid
C[C@H](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4ccccc4	RKZ	4-[2-methyl-3-[(2~{r})-2-phenoxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CN(c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1)[S](C)(=O)=O	RL0	2-(3-chlorophenyl)-n-{6-[(methanesulfonyl)(methyl)amino]isoquinolin-4-yl}acetamide
Oc1cc(O)c(cc1C(=O)N2CCc3ccccc3C2)c4nnc5ccc(Br)cn45	RL1	[5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](3,4-dihydroisoquinolin-2(1h)-yl)methanone
CC(C)CCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](O)CC(O)=O	RL2	n-[3-carboxy-2-hydroxy-propionyl]-l-homophenylalanyl-amino-2-methylbutane
CN1CCN(CC1)C(=O)c2cc(c(O)cc2O)c3nnc4ccc(Br)cn34	RL3	[5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](4-methylpiperazin-1-yl)methanone
C[C@@H]1CCCN1CCOc2ccc(cc2)[C@H]3[C@H](CCc4cc(O)ccc34)c5ccccc5	RL4	(5r,6s)-5-(4-{2-[(2r)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CCNc1sc(cn1)C(=O)NCCn2cnc(c2)C(O)=O	RL5	1-(2-{[2-(ethylamino)-1,3-thiazole-5-carbonyl]amino}ethyl)-1h-imidazole-4-carboxylic acid
CC(=O)n1cc(Cl)c2c(Cl)c(C)ccc12	RL6	1-[3,4-bis(chloranyl)-5-methyl-indol-1-yl]ethanone
Cc1c(Cc2ccc(cc2F)C(F)(F)F)c[nH]c1C(=O)NC3CC3	RL7	n-cyclopropyl-4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-methyl-1h-pyrrole-2-carboxamide
CNC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1	RL8	4-[2-(3-chlorophenyl)acetamido]-n-methylisoquinoline-6-carboxamide
OC(=O)c1ccc(F)c(CNC(=O)c2ccc3[nH]ccc3c2)c1	RL9	4-fluoro-3-{[(1h-indole-5-carbonyl)amino]methyl}benzoic acid
CCOC(=O)c1[nH]c(C)c(Cc2ccc(cc2)C(F)(F)F)c1C	RLA	ethyl 3,5-dimethyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1h-pyrrole-2-carboxylate
[Ru]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccccc6c7ccccn|27)|n8cccc9c8c%10n|3cccc%10c%11nc%12ccccc%12nc9%11	RLB	lambda-[ru(bpy)2dppz]2+
CC[C@H](CO)Nc1nc(NCc2ccc(c(F)c2)c3ccccn3)c4ncn(C(C)C)c4n1	RLC	(2~{r})-2-[[6-[(3-fluoranyl-4-pyridin-2-yl-phenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
CN1C=Cc2cc(ccc2C1=O)c3cnc4ccc(cc4n3)C(=O)N5CCCCC5	RLD	2-methyl-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-1(2h)-one
CN1C[C@H](CC1=O)c2ccccc2	RLG	(4r)-1-methyl-4-phenylpyrrolidin-2-one
Clc1cccc(CC(=O)Nc2cncc3cc(OCCN4CCCC4)ccc23)c1	RLH	2-(3-chlorophenyl)-n-{7-[2-(pyrrolidin-1-yl)ethoxy]isoquinolin-4-yl}acetamide
CCC(=O)Nc1sc(c(C)n1)c2csc(Nc3ccc(cc3)C(O)=O)n2	RLI	4-{[4'-methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid
C[C@](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F	RLJ	(2s)-3-(4-cyanophenoxy)-n-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CN(C)CCC[S](=O)(=O)N1CCN(CC1)c2ccc(Br)c(NC(=O)c3coc(N)n3)c2	RLK	2-azanyl-~{n}-[2-bromanyl-5-[4-[3-(dimethylamino)propylsulfonyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
C[C@](O)(COc1ccc(C#N)c2ccccc12)C(=O)Nc3ccc(C#N)c(c3)C(F)(F)F	RLL	(2s)-3-[(4-cyanonaphthalen-1-yl)oxy]-n-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
Oc1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1	RLM	2,6-bis(chloranyl)-4-[(4-hydroxyphenyl)amino]phenol
OC(=O)Cc1ccc(CNC(=O)c2ccnc3ccsc23)cc1	RLN	(4-{[(thieno[3,2-b]pyridine-7-carbonyl)amino]methyl}phenyl)acetic acid
OC[C@H]1O[C@H](C/C=C/c2ccc3ncccc3c2)[C@@H](O)[C@@H](O)[C@@H]1O	RLO	(2r,3s,4r,5s,6r)-2-(hydroxymethyl)-6-[(e)-3-quinolin-6-ylprop-2-enyl]oxane-3,4,5-triol
OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C(=C(CCC(O)=O)N=C2C(=O)NC(=O)N=C12)O	RLP	3-(7-hydroxy-8-ribityllumazine-6-yl) propionic acid
Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[C@@H]5CCNC5=O	RLR	(4s)-6-chloro-n-(isoquinolin-4-yl)-2-[(3r)-2-oxopyrrolidin-3-yl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CN1C[C@H](CC1=O)c2ccc(cc2)[S](=O)(=O)N3CCCCC3	RLS	(4r)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one
CN1C(=O)C(=C(N=C1C(C)(C)NC(=O)c2oc(C)nn2)C(=O)NCc3ccc(F)cc3)O	RLT	n-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di hydropyrimidine-4-carboxamide
OC(=O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3	RLU	(3r)-3-(4-bromophenyl)-3-[(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
CCCN[S](=O)(=O)c1ccc(cc1)[C@@H]2CN(C)C(=O)C2	RLV	4-[(3r)-1-methyl-5-oxopyrrolidin-3-yl]-n-propylbenzene-1-sulfonamide
COc1ccc(cc1OC2CCCC2)C3=NNC(=O)C3(C)C	RLW	3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-1~{h}-pyrazol-5-one
CCN(CC)[S](=O)(=O)c1ccc([C@H]2CN(C)C(=O)C2)c(c1)c3ccc(OC)c(OC)c3	RLY	n,n-diethyl-3',4'-dimethoxy-6-[(3s)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide
COc1ccc(N=Nc2cc(OC)c(OC)c(OC)c2)c(NC(=O)CCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](C)CC(=C/CC[C@H](C)OC(=O)C[C@@H](NC(=O)[C@@H](Cc4c[nH]c5ccccc45)N(C)C3=O)c6ccc(O)cc6)/C)c1	RLZ	~{n}-[4-[(4~{r},7~{r},10~{s},13~{s},15~{e},19~{s})-4-(4-hydroxyphenyl)-7-(1~{h}-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetrakis(oxidanylidene)-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]-~{n}'-[5-methoxy-2-[(~{z})-(3,4,5-trimethoxyphenyl)diazenyl]phenyl]butanediamide
O\N=C\c1nc(CCCCCN2CCOCC2)ccc1O	RM0	2-[(~{e})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol
CN[C@@H]1CCc2ccccc12	RM1	n-methyl-1(r)-aminoindan
Oc1cccc2[C@@H](CCc12)N=CC=C	RM2	4-hydroxy-n-propargyl-1(r)-aminoindan
CN(C)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1	RM3	2-(3-chlorophenyl)-n-[7-(dimethylamino)isoquinolin-4-yl]acetamide
C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	RM4	beta-l-rhamnopyranose
CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)N[S](=O)(=O)c2occ(c2)C(C)(C)O	RM5	1-[4-chloranyl-2,6-di(propan-2-yl)phenyl]-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea
OC(=O)C[C@@H]1C[C@@H](CNC(=O)c2cc3ccsc3cn2)C1	RM6	[(1r,3r)-3-{[(thieno[2,3-c]pyridine-5-carbonyl)amino]methyl}cyclobutyl]acetic acid
Nc1nc(SCC(=O)NCCN2CCCCC2)nc3sc4CCCCCc4c13	RM7	2-[(4-amino-6,7,8,9-tetrahydro-5h-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-n-[2-(piperidin-1-yl)ethyl]acetamide
Cc1[nH]c2ccccc2c1CN3CCN(CC3)c4ccccn4	RM8	2-methyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1h-indole
OB1Oc2c(ccc(F)c2C(O)=O)[C@H]3C[C@@H]13	RM9	(1ar,7bs)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
CN(CC#C)[C@@H]1CCc2ccccc12	RMA	n-[(1s)-2,3-dihydro-1h-inden-1-yl]-n-methyl-n-prop-2-ynylamine
Cc1ccc2n(cnc2c1)[C@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	RMB	n1-(5'-phospho-alpha-ribosyl)-5-methylbenzimidazole
CC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c3ncn(C(C)C)c3n1	RMC	(2r)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9h-purin-2-yl}amino)butan-1-ol
[Rh]|1|2|3|4|5|6|7(|C8C|1C|2C|3(C|48)CCN9C(=O)CCC9=O)|C%10C|5CCC|6C|7CC%10	RMD	[(1,2,5,6-eta)-cyclooctane-1,2,5,6-tetrayl]{(1,2,3,4,5-eta)-1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]cyclopentadienyl}rhodium
Cc1ccnc(Nc2ccc(c(NCCN3CCOCC3)n2)[N+]([O-])=O)c1	RME	n6-(4-methylpyridin-2-yl)-n2-(2-morpholinoethyl)-3-nitropyridine-2,6-diamine
Cn1cc(cn1)n2cnc3c(NCc4[nH]c5cc(Cl)c(Cl)cc5n4)nc(nc23)N6CCOCC6	RMF	~{n}-[[5,6-bis(chloranyl)-1~{h}-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine
Nc1nc(SCCCN2CCCCC2)nc3sc4CCCCCc4c13	RMG	2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7,8,9-tetrahydro-5h-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amine
CN(C)CCOc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1	RMI	2-(3-chlorophenyl)-n-{7-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}acetamide
Nc1nc(SCC(=O)NCCN2CCCCC2)nc3sc4CCCc4c13	RMJ	2-[(4-amino-6,7-dihydro-5h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-n-[2-(piperidin-1-yl)ethyl]acetamide
CC(C)n1nccc1C(=O)N[C@@H](C(C2CC2)C3CC3)C(=O)Nc4ccc(cc4)c5c(C)[nH]nc5C	RMK	~{n}-[(2~{s})-1,1-dicyclopropyl-3-[[4-(3,5-dimethyl-1~{h}-pyrazol-4-yl)phenyl]amino]-3-oxidanylidene-propan-2-yl]-2-propan-2-yl-pyrazole-3-carboxamide
[Ru++]|1|2|3(|n4cccc5c4c6n|1cccc6c7nc8cc(C)c(C)cc8nc57)(|n9ccnc%10ccc%11nccn|2c%11c9%10)|n%12ccnc%13ccc%14nccn|3c%14c%12%13	RML	(11,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~n~4~,n~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~n~1~,n~10~)]ruthenium(2+)
NC(=O)C(=C/c1cccc(c1)c2c[nH]nc2)/C#N	RMM	(2e)-2-cyano-3-[3-(1h-pyrazol-4-yl)phenyl]prop-2-enamide
O[C@@H](C(O)=O)c1ccccc1	RMN	(r)-mandelic acid
O[As@]1O[Mo](=O)S1	RMO	[arsenothionito(2-)-kappa~2~o,s](oxo)molybdenum
C[P@@](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc23	RMP	2'-deoxy-adenosine-5'-rp-monomethylphosphonate
CC(C)[C@H](NC(=O)COCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)C(F)(F)c3ccccc3)cc1	RMQ	(3~{r})-4-[4-[[(2~{s})-2-[[2,2-bis(fluoranyl)-2-phenyl-ethanoyl]amino]-3-(2-chlorophenyl)propanoyl]amino]phenyl]-3-[[(2~{s})-3-methyl-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethanoylamino]butanoyl]amino]butanoic acid
COc1cc(cc(OC)c1OC)C(=O)NCCc2sccc2	RMR	3,4,5-trimethoxy-~{n}-(2-thiophen-2-ylethyl)benzamide
Nc1nc(SCCCN2CCCCC2)nc3sc4CCCc4c13	RMS	2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7-dihydro-5h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine
Cc1ncc(CO[P](O)(O)=O)c(CN=C2CC(=C[C@H]2C(O)=O)C(O)=O)c1O	RMT	(3r,4e)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid
Cc1oc(cc1[S](=O)(=O)Nc2cnc(Cl)c(c2)C#N)C(N)=O	RMU	4-[(6-chloro-5-cyanopyridin-3-yl)sulfamoyl]-5-methylfuran-2-carboxamide
CCN(CC)CCNC(=O)CSc1nc(N)c2c3CCCc3sc2n1	RMV	2-[(4-amino-6,7-dihydro-5h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-n-[2-(diethylamino)ethyl]acetamide
C[n+]1ccc(C[C@@H](SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)c5cccc6ccccc56)cc1	RMW	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{r})-2,2-dimethyl-4-[[3-[2-[(1~{r})-2-(1-methylpyridin-4-yl)-1-naphthalen-1-yl-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
CC(C)n1cnc2c(NCc3ccc(cc3)c4ccccn4)nc(NCc5n(C)nc(C)c5[S](N)(=O)=O)nc12	RMX	1,3-dimethyl-5-[[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]methyl]pyrazole-4-sulfonamide
CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]1O	RMY	ethyl 3-o-[5-(acetylamino)-3,5-dideoxy-d-glycero-alpha-d-galacto-non-2-ulopyranonosyl]-1-thio-beta-d-galactopyranoside
Cc1ccc(cc1C)N2CCN(CC[C@@H]3NC(=O)c4ccccc34)CC2	RMZ	(3~{s})-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
C[S](=O)(=O)Oc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1	RN0	4-[2-(3-chlorophenyl)acetamido]isoquinolin-6-yl methanesulfonate
OC[C@@H](O)COc1cccc2ccccc12	RN1	(2r)-3-(naphthalen-1-yloxy)propane-1,2-diol
CCCC[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	RN2	calpeptin
COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3c(C)c(sc3n4c(C)nnc14)C(=O)NCCCCCCCCNC(=O)COc5cccc6C(=O)N([C@H]7CCC(=O)NC7=O)C(=O)c56	RN3	methyl {(6s)-4-(4-chlorophenyl)-2-[(8-{[({2-[(3s)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1h-isoindol-4-yl}oxy)acetyl]amino}octyl)carbamoyl]-3,9-dimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl}acetate
Nc1nc(SCCCN2CCCCC2)nc3sc4C[C@H](CCc4c13)c5ccccc5	RN4	(7s)-7-phenyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
C[C@H]1C[C@@H](Nc2ccc3ccsc3c2)c4cc(ccc4N1C(C)=O)c5ccc(cc5)C(O)=O	RN5	4-{(2s, 4r)-1-acetyl-4-[(1-benzothiophen-6-yl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl}benzoic acid
Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCCCCCCCNC(=O)COc4cccc5C(=O)N([C@H]6CCC(=O)NC6=O)C(=O)c45)N=C(c7ccc(Cl)cc7)c2c1C	RN6	2-[(6s)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-n-(8-{[({2-[(3s)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1h-isoindol-4-yl}oxy)acetyl]amino}octyl)acetamide
Nc1nc(SCC(=O)NCCN2CCOCC2)nc3sc4CCCCc4c13	RN7	2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-n-[2-(morpholin-4-yl)ethyl]acetamide
CCc1sc(C(O)=O)c(c2ccc(cc2)c3c(sc(CC)c3C#N)C(O)=O)c1C#N	RN8	3,3'-benzene-1,4-diylbis(4-cyano-5-ethylthiophene-2-carboxylic acid)
Cc1ccc(NC(=O)CCc2cccc(NC3=CC(=O)N([C@H]4CCC(=O)NC4=O)C3=O)c2)cc1Cl	RN9	3-[3-[[1-[(3~{s})-2,6-bis(oxidanylidene)piperidin-3-yl]-2,5-bis(oxidanylidene)pyrrol-3-yl]amino]phenyl]-~{n}-(3-chloranyl-4-methyl-phenyl)propanamide
Cc1oc(cc1)\C=C2/SC(=NC2=O)N[S](=O)(=O)c3ccc(C)cc3	RNA	4-methyl-n-{(5e)-5-[(5-methyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}benzenesulfonamide
CC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O	RNB	3-chloro-5-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde
CNc1cnc(cn1)C(=O)N2CC(C2)c3noc(O)n3	RNC	[3-(5-hydroxy-1,2,4-oxadiazol-3-yl)azetidin-1-yl][5-(methylamino)pyrazin-2-yl]methanone
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccccc45	RND	n-[1-(1h-indol-3-ylmethyl)piperidin-4-yl]-l-tryptophanamide
CC(=C/CN)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C	RNE	(2~{e},4~{e},6~{e},8~{e})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CC[C@H](CO)Nc1nc(NCc2ccc(cc2)c3ccccc3)c4ncn(C(C)C)c4n1	RNF	(2~{r})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
OC(=O)C[C@H]1CCCN2N1C(=O)CCCC2=O	RNG	(6,10-dioxo-octahydro-pyridazino[1,2-a][1,2]diazepin-1-yl)-acetaldehyde fragment
CCCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	RNH	(2r)-n-[3-(heptylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
C[S](=O)(=O)Nc1ccc2c(NC(=O)[C@@H]3CN(Cc4ccc(Cl)cc34)[S](=O)(=O)CC5(CC5)C#N)cncc2c1	RNI	(4s)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-n-{7-[(methanesulfonyl)amino]isoquinolin-4-yl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
C[C@H]1Cc2sc3nc(SCCCN4CCCCC4)nc(N)c3c2C=C1	RNJ	(7s)-7-methyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-7,8-dihydro[1]benzothieno[2,3-d]pyrimidin-4-amine
CN1N=CC(=C(Cl)C1=O)NCc2sccc2C	RNK	4-chloranyl-2-methyl-5-[(3-methylthiophen-2-yl)methylamino]pyridazin-3-one
CN1C=Cn2c(CCNC(=O)[C@H]3C[C@H]3C(O)=O)nnc2C1=O	RNL	(1r,2s)-2-({2-[(4s)-7-methyl-8-oxo-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethyl}carbamoyl)cyclopropane-1-carboxylic acid
C[C@@H]1CCc2c(C1)sc3nc(SC[C@@H]4CCCN(C)C4)nc(N)c23	RNM	(7r)-7-methyl-2-({[(3r)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
CC(C)[S](=O)(=O)NCCc1ccc(CCN[S](=O)(=O)C(C)C)cc1	RNN	n,n'-(benzene-1,4-diyldiethane-2,1-diyl)dipropane-2-sulfonamide
[O-][N+](=O)c1ccc(cc1)[C@@H]2CO2	RNO	(r)-para-nitrostyrene oxide
CC(C)N=C[C@@H](O)COc1cccc2ccccc12	RNP	(1e,2r)-1-(isopropylimino)-3-(1-naphthyloxy)propan-2-ol
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	RNQ	~{n}-[(2~{r},3~{r},4~{r},5~{s},6~{r})-6-(hydroxymethyl)-5-[(2~{s},3~{r},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,4-bis(oxidanyl)oxan-3-yl]ethanamide
F[C@@H]1CCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CC[C@@H](F)C5)cc4nc3c2)C1	RNR	3,6-bis(3-(3'-(r)-fluoropyrrolindino)propionamido)acridine
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O	RNS	l-rhamnose
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	RNT	l-rhamnitol
Cc1oc(cc1)C(=O)N2CSC[C@@H]2C(=O)N[C@@H]3NC=C(C)S3	RNU	~{n}-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)-3-(5-methylfuran-2-yl)carbonyl-1,3-thiazolidine-4-carboxamide
CCN(CC)CCNC(=O)CSc1nc(N)c2c3CCCCc3sc2n1	RNV	2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-n-[2-(diethylamino)ethyl]acetamide
ONC(=O)C[S@@](=O)C(c1ccccc1)c2ccccc2	RNW	2-[(diphenylmethyl)-oxidanyl-$l^{3}-sulfanyl]-~{n}-oxidanyl-ethanamide
C[C@H]1COCCN1c2nc(nc(n2)c3cnc(N)nc3C(F)F)N4CCN(CC4)C(=O)COCC5CCN(CC5)C(=O)C=C	RNX	1-(4-{[2-(4-{(4p)-4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3s)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethoxy]methyl}piperidin-1-yl)prop-2-en-1-one
COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCCC6	RNY	n-(3-{[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino}-4-methylphenyl)-2-morpholin-4-ylpyridine-4-carboxamide
CC(C)(C)C[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(c2ccccc2)c3ccccc3	RNZ	2,2-dimethylpropyl-[(2~{r},3~{s})-3-(2,2-diphenylethanoylamino)-2-oxidanyl-4-phenyl-butyl]azanium
COc1ccc(Cc2ncc(CN3CCC(CC3)c4ccccc4OC)c5cc(OC)c(OC)cc25)cc1OC	RO0	1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-4-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}isoquinoline
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)COc4cccnc4)C(C)(C)[S](C)(=O)=O	RO1	(3s,4as,8as)-n-(tert-butyl)-2-[(3s)-3-({3-(methylsulfonyl)-n-[(pyridin-3-yloxy)acetyl]-l-valyl}amino)-2-oxo-4-phenylbutyl]decahydroisoquinoline-3-carboxamide
CN1CCN(CC1)c2ccc3[nH]c(nc3n2)c4ccc5nc([nH]c5c4)c6cccc(O)c6	RO2	3-[5-[5-(4-methyl-piperazin-1-yl)-1h-imidazo[4,5-b]pyridin-2-yl]-benzimidazol-2-yl]-phenol
Cc1ccc(cc1)[S](=O)(=O)NC(=O)N=C2NC=C(Br)S2	RO3	n-{[(2z)-5-bromo-1,3-thiazol-2(3h)-ylidene]carbamoyl}-4-methylbenzenesulfonamide
CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)CC(=O)NO	RO4	[[1-[n-hydroxy-acetamidyl]-3-methyl-butyl]-carbonyl-leucinyl]-alanine ethyl ester
CCc1cccc(c1)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2	RO5	n-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-ethylbenzenesulfonamide
O[C@@H]1CC[C@H](CC1)Nc2ncc3CN(C(=O)Nc3n2)c4ccccc4Cl	RO6	3-(2-chlorophenyl)-7-[(trans-4-hydroxycyclohexyl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1h)-one
CO[C@@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)c4ccsc14)C(O)=O	RO7	(2s)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid
Clc1cccc(c1)[S](=O)(=O)NC(=O)N=C2NC=C(Br)S2	RO8	n-{[(2z)-5-bromo-1,3-thiazol-2(3h)-ylidene]carbamoyl}-3-chlorobenzenesulfonamide
COc1cccc(c1)c2nc(Nc3cc(C)[nH]n3)cc4ccccc24	RO9	1-(3-methoxyphenyl)-n-(5-methyl-1h-pyrazol-3-yl)isoquinolin-3-amine
OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c(O)c2	ROA	(2r)-3-(3,4-dihydroxyphenyl)-2-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
O[C@H]1CO[C@H](CO[P](O)(O)=O)[C@@H]1O	ROB	1-deoxy-ribofuranose-5'-phosphate
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)c4ccc5ccccc5n4	ROC	(2s)-n-[(2s,3r)-4-[(2s,3s,4as,8as)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-3-hydroxy-1-phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide
OC(=O)C1=C(CCc2ccccc2C(F)(F)F)C(=O)NC(=O)N1	ROD	2,6-dioxo-5-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
COc1ccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc2c1	ROE	5-[2-(6-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
FC(F)Oc1ccc(cc1OCC2CC2)C(=O)Nc3c(Cl)cncc3Cl	ROF	3-(cyclopropylmethoxy)-n-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide
CN1CCC[C@H](CSc2nc(N)c3c(sc4CCCCc34)n2)C1	ROG	2-({[(3s)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
CC1(C)NC2=C(N=C1O)C(=O)NC(=N2)N	ROI	7,8-dihydro-7,7-dimethyl-6-hydroxypterin
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@@H](Cl)[C@@H]4O)[C@@H](O)[C@H]3O	ROJ	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{r},4~{r})-4-chloranyl-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate
Nc1ccc(cc1)[S](=O)(=O)NC(=O)NCCS	ROK	4-amino-n-[(2-sulfanylethyl)carbamoyl]benzenesulfonamide
COc1ccc(cc1OC2CCCC2)[C@@H]3CNC(=O)C3	ROL	rolipram
COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[C@H]3COC(=O)C[C@H]([NH3+])c4cc(O)c(O[C@@H]5c6ccc3cc6C7=CC=C[C@]57O[C@@H]8OC(C)(C)[C@H]([C@@H](O)[C@H]8O)N(C)C)c(Cl)c4	ROM	c-1027 aromatized chromophore
CCC[C@H](N)C(O)=O	RON	norvaline
Cc1oc(CNc2ncnc3[nH]c4ccccc4c23)cc1C(O)=O	ROO	2-methyl-5-{[(9h-pyrimido[4,5-b]indol-4-yl)amino]methyl}furan-3-carboxylic acid
CCC(N)=O	ROP	propionamide
C[C@@H](CC(O)=O)C(=O)C(O)=O	ROQ	(3~{s})-3-methyl-2-oxidanylidene-pentanedioic acid
OC[C@H](O)[C@H](O)[C@H](O)C=O	ROR	l-ribose
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccccc4)=[N+](C)C)c1	ROS	n,n'-tetramethyl-rosamine
OC(=O)C1=C(CCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)NC(=O)N1	ROU	5-{2-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
CC(C)c1cccc(C(C)C)c1NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C	ROV	nevanimibe
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=N\OCOCCOC)/[C@H](C)[C@@H](O)[C@]1(C)O	ROX	roxithromycin
NC(=O)c1cc(Cl)c2c(Cl)c(C3CC3)n(CC4CCNCC4)c2n1	ROY	3,4-dichloro-2-cyclopropyl-1-[(piperidin-4-yl)methyl]-1h-pyrrolo[2,3-b]pyridine-6-carboxamide
NC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1	ROZ	4-[2-(3-chlorophenyl)acetamido]isoquinoline-6-carboxamide
Cc1oc(cc1[S](=O)(=O)Nc2ccc(Br)c(c2)C#N)C(N)=O	RP0	4-[(4-bromo-3-cyanophenyl)sulfamoyl]-5-methylfuran-2-carboxamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@@](O)(=S)O[C@H]4[C@H]3O	RP1	6-(6-amino-purin-9-yl)-2-thioxo-tetrahydro-2-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol
Nc1ncnc2n([C@@H]3O[C@@H]4CO[P@@](O)(=S)O[C@H]4[C@H]3O)c(Br)nc12	RP2	(2r,4ar,6r,7r,7as)-6-(6-amino-8-bromo-9h-purin-9-yl)tetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-sulfide
O[C@@H]1C[C@@H](CO[P](O)(O)=O)O[C@H]1O	RP3	3-deoxy-5-o-phosphono-beta-d-ribofuranose
O[C@@H]1C[C@@](O)(C=C([C@H]1O)c2cccc(Sc3ccccc3)c2)C(O)=O	RP4	(1s,4s,5s)-1,4,5-trihydroxy-3-[3-(phenylthio)phenyl]cyclohex-2-ene-1-carboxylic acid
O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]1O	RP5	5-o-phosphono-beta-d-ribofuranose
CC(=O)N[C@@H]1[C@@H](O)C(=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)CC=C	RP6	5-acetamido-2,6-anhydro-3,5-dideoxy-3-prop-2-en-1-yl-d-glycero-d-galacto-non-2-enonic acid
CN1CC=C[C@H](O)C1	RP7	(3s)-1-methyl-1,2,3,6-tetrahydropyridin-3-ol
NCc1cccc2nc(N)ccc12	RP8	5-(aminomethyl)quinolin-2-amine
Brc1ccc(NC(=O)CCN2C=Nc3ccccc3C2=O)nc1	RP9	~{n}-(5-bromanylpyridin-2-yl)-3-(4-oxidanylidenequinazolin-3-yl)propanamide
CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(CO)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	RPA	rhodopinal glucoside
CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34	RPB	rucaparib
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]2O	RPC	cytidine 3',5'-bis(dihydrogen phosphate)
OCN(O)[C@H](CCCN1C(=O)N[C@@]2(O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O)C(O)=O	RPD	(c8-r)-hydantocidin 5'-phosphate
COc1ccccc1COCCCOc2ccc(cc2)N3[C@@H](CNCC3=O)COc4ccc5CCCNc5c4	RPF	1-{4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl}-6-(1,2,,3,4-tetrahydro-quinolin-7-yloxymethyl)-piperazin-2-one
CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O	RPG	(13e,15s)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid
O[C@@H]1CC[C@H]2C[C@H](N[C@H]2C1)C=O	RPH	6-hydroxo-octahydro-indole-2-carbaldehyde
N[C@@H](CCCNC(=N)N[P](O)(O)=O)C(O)=O	RPI	phospho-arginine
OC(=O)c1cnn(c2ccc(F)cc2)c1OCCCc3c[nH]c4ccccc34	RPJ	1-(4-fluorophenyl)-5-[3-(1h-indol-3-yl)propoxy]-1h-pyrazole-4-carboxylic acid
CC(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1	RPK	n-(6-acetamidoisoquinolin-4-yl)-2-(3-chlorophenyl)acetamide
OCN(O)[C@@H](CCCN1C(=O)N[C@@]2(O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O)C(O)=O	RPL	(c8-s)-hydantocidin 5'-phosphate
Cc1ccc2[nH]cc(CCCOc3n(ncc3C(O)=O)c4ccccc4)c2c1	RPM	5-[3-(5-methyl-1h-indol-3-yl)propoxy]-1-phenyl-1h-pyrazole-4-carboxylic acid
O[C@@H](CN=[N+]=[N-])c1ccc(cc1)[N+]([O-])=O	RPN	(r)-1-para-nitro-phenyl-2-azido-ethanol
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](OCc5ccccc5)[C@H](O)[C@H]4N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	RPO	(1r,2r,3s,4r,6s)-4,6-diamino-2-{[3-o-(2,6-diamino-2,6-dideoxy-beta-l-idopyranosyl)-beta-d-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-4-o-benzyl-2-deoxy-alpha-d-glucopyranoside
Nc1ncnc2N(N[C@H](I)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	RPP	2-ribofuranosyl-3-iodo-2,3-dihydro-1h-pyrazolo[3,4-d]pyrimidin-4-ylamine
C[C@H]1[C@H](O)[C@@H](O)[C@@H](O)c2nnnn12	RPQ	d-rhamnopyranose tetrazole
COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c2ccc(cc2)c3cccc(CN)c3	RPR	3-[(3'-aminomethyl-biphenyl-4-carbonyl)-amino]-2-(3-carbamimidoyl-benzyl)-butyric acid methyl ester
O=C1NC(=O)c2cc(c([Ru]C#[O+])cc12)c3ccccn3.C4CSCCSCCS4	RPS	phtalimide-ruthenium complex
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)c(\C=N\N5CCN(CC5)C6CCCC6)c(O)c4c3C2=O	RPT	rifapentine
C[C@H](Cc1occc1)C(=O)N[C@H](CC(O)=O)c2ccc3OCOc3c2	RPU	(3r)-3-(2h-1,3-benzodioxol-5-yl)-3-[(2r)-3-(furan-2-yl)-2-methylpropanamido]propanoic acid
OC(=O)c1cnn(c2ccccc2)c1NC(=O)CCc3c[nH]c4ccccc34	RPV	5-{[3-(1h-indol-3-yl)propanoyl]amino}-1-phenyl-1h-pyrazole-4-carboxylic acid
Cc1sc(NC(=O)Cc2csc(Nc3cccc(C)n3)n2)nc1	RPW	2-[2-[(6-methylpyridin-2-yl)amino]-1,3-thiazol-4-yl]-~{n}-(5-methyl-1,3-thiazol-2-yl)ethanamide
CCO[C@H]\1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)C[C@H](C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C\1C)[C@H](C)Cc4ccc(O)c(OC)c4	RPX	c16-ethoxy-rapamycin,immunosuppressant drug
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]3(CCN(C3=O)c4cncc5ccccc45)C1	RPZ	2-[(3's)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1h-spiro[isoquinoline-4,3'-pyrrolidin]-2(3h)-yl]-n-methylacetamide
COC1=C(N)C(=O)C(=C(C/C=C(C)/CC/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/CC\C=C(C)\CC/C=C(C)/CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CCC=C(C)C)C1=O)C	RQ0	2-azanyl-5-[(2~{e},6~{e},8~{e},10~{e},12~{e},14~{e},18~{e},22~{e},26~{e},30~{e},34~{e})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,8,10,12,14,18,22,26,30,34,38-dodecaenyl]-3-methoxy-6-methyl-cyclohexa-2,5-diene-1,4-dione
OC(=O)c1cnn(c2ccccc2)c1OCCCCc3c[nH]c4ccccc34	RQ1	5-[4-(1h-indol-3-yl)butoxy]-1-phenyl-1h-pyrazole-4-carboxylic acid
NC1=Nc2n(CO[C@H](CO)CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)cnc2C(=O)N1	RQ2	ganciclovir triphosphate
Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(O)=O)cc2)c1	RQ3	2-{4-[(3,5-dimethylanilino)-carbonyl-methyl]-phenoxy}-2-methylpropionic acid
Cc1nc(c(cc1c2scc(n2)c3ccccc3)C(O)=O)C(F)(F)F	RQ4	6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid
CC[C@H](CO)Nc1nc(NCc2ccc(OCCO)cc2)c3ncn(C(C)C)c3n1	RQ5	2-[[6-[[4-(2-hydroxyethyloxy)phenyl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1=O	RQ6	(4s)-6-chloro-n-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OC(=O)c1nc(ccc1c2cnn(Cc3ccncc3)c2)N4CCc5cccc(C(=O)Nc6sc7ccccc7n6)c5C4	RQ7	6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1h)-yl}-3-{1-[(pyridin-4-yl)methyl]-1h-pyrazol-4-yl}pyridine-2-carboxylic acid
CC(F)(F)c1cncc(c1)C(=O)N[C@@H](Cc2cncc(Br)c2)C(O)=O	RQ8	3-(5-bromopyridin-3-yl)-n-[5-(1,1-difluoroethyl)pyridine-3-carbonyl]-l-alanine
CC[C@H](CO)Nc1nc(NCc2ccn(n2)c3cccc(Cl)c3)c4ncn(C(C)C)c4n1	RQ9	(2~{r})-2-[[6-[[1-(3-chlorophenyl)pyrazol-3-yl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H]2O	RQA	5'-o-sulfocytidine
Cn1cc(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c4ccccc14	RQB	(3s,5s,8as)-3-[(1-methyl-1h-indol-3-yl)methyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Cn1ncc2C(=O)NC(=Nc12)CCC(=O)N3CC[C@H](C3)C(O)=O	RQC	(3r)-1-[3-(1-methyl-4-oxo-4,5-dihydro-1h-pyrazolo[3,4-d]pyrimidin-6-yl)propanoyl]pyrrolidine-3-carboxylic acid
COC(=O)[C@@H](N)Cc1ccc(F)cc1	RQD	methyl 4-fluoro-l-phenylalaninate
Cn1cc(cn1)n2cnc3c(NCc4[nH]c5ccccc5n4)nc(nc23)N6CCOCC6	RQE	~{n}-(1~{h}-benzimidazol-2-ylmethyl)-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine
CCCNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1=O	RQF	(4s)-6-chloro-n-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Cc1ccc2occ(CC(O)=O)c2c1	RQG	(5-methyl-1-benzofuran-3-yl)acetic acid
CC(C)(C)C(=O)[C@H](Oc1ccc(Cl)cc1)n2ccnc2	RQH	(1~{s})-1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one
OC(=O)c1csc(CCNC(=O)c2cc3nc[nH]c3cc2F)n1	RQI	2-{2-[(6-fluoro-1h-benzimidazole-5-carbonyl)amino]ethyl}-1,3-thiazole-4-carboxylic acid
NCCC[C@H](N1CCC1=O)C(O)=O	RQJ	deoxyproclavaminic acid
C[C@H]1C[C@@H]2N(C1)C(=O)C(=C)NC(=O)[C@H](C)N(O)C(=O)[C@H]([C@@H](O)C(N)=O)N(C)C(=O)[C@H](C)OC2=O	RQK	(2~{r})-2-oxidanyl-2-[(6~{s},9~{s},12~{s},15~{s},17~{s})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide
CC[C@H](CO)Nc1nc(NCc2[nH]c3cc(Cl)c(Cl)cc3n2)c4ncn(c5cnn(C)c5)c4n1	RQL	(2~{r})-2-[[6-[[5,6-bis(chloranyl)-1~{h}-benzimidazol-2-yl]methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]amino]butan-1-ol
[Fe]S[Fe].S1[Fe]S[Ni]S[Fe]1	RQM	fe(3)-ni(1)-s(4) cluster
CCc1cc(O)c(Oc2ccc(cc2F)C(N)=O)cc1F	RQN	4-(4-ethyl-5-fluoranyl-2-oxidanyl-phenoxy)-3-fluoranyl-benzamide
CN(C)C(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1	RQO	4-[2-(3-chlorophenyl)acetamido]-n,n-dimethylisoquinoline-6-carboxamide
COCCN1C(=O)N[C@@](CCO)(Cc2ccc(F)cc2)C1=O	RQP	(5r)-5-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-3-(2-methoxyethyl)imidazolidine-2,4-dione
COc1ccc(CNC(=O)c2ccc3nccnc3c2)cc1	RQQ	n-[(4-methoxyphenyl)methyl]quinoxaline-6-carboxamide
OC(=O)[C@H]1C[C@@H](NC(=O)c2ncnc3sccc23)C=C1	RQR	(1s,4r)-4-[(thieno[2,3-d]pyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
O=C(NCc1ccc(cc1)c2ncnc3[nH]ccc23)c4ccccc4	RQS	n-{[4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide
CCC(=O)Nc1cccc(c1)c2c[nH]c3ncccc23	RQT	~{n}-[3-(1~{h}-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanamide
COc1ccccc1CCNC(=O)CNc2nc(NCc3ccc(cc3)c4ccccn4)c5ncn(C(C)C)c5n2	RQU	~{n}-[2-(2-methoxyphenyl)ethyl]-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanamide
CC(=O)Nc1ccc(cc1)c2cc(CN3CCOCC3)c4ccc(cc4n2)C#N	RQV	n-(4-{7-cyano-4-[(morpholin-4-yl)methyl]quinolin-2-yl}phenyl)acetamide
COC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(=O)c4ccc5ncsc5c4	RQW	(1~{s},5~{s},6~{r})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CCCC(/C)=C/CC1=C(C)C(=O)C(=C(OC)C1=O)N	RQX	2-amino-3-methoxy-6-methyl-5-[(2e)-3-methylhex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione
CC(C)c1c([nH]c2ccc(cc12)C3CCNCC3)c4cc(C)nc(C)c4	RQY	2-(2,6-dimethylpyridin-4-yl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1h-indole
CCC(=O)Nc1cccc(c1)c2c[nH]c3ncc(cc23)C(N)=O	RQZ	3-[3-(propanoylamino)phenyl]-1~{h}-pyrrolo[2,3-b]pyridine-5-carboxamide
Fc1ccc2c(NC(=O)C34CC(C3)Oc5ccc(Cl)cc45)cncc2c1	RR0	(2r,4r)-6-chloro-n-(7-fluoroisoquinolin-4-yl)-2,3-dihydro-4h-2,4-methano-1-benzopyran-4-carboxamide
Nc1nc(N)nc(Nc2cc(cc3cc(c(N=Nc4ccccc4[S](O)(=O)=O)c(O)c23)[S](O)(=O)=O)[S](O)(=O)=O)n1	RR1	5-(4,6-diamino-[1,3,5]triazin-2-ylamino)-4-hydroxy-3-(2-sulfo-phenylazo)-naphthalene-2,7-disulfonic acid
[Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8ccc9cccn|2c9c78)|n%10cccc%11c%10c%12n|3cccc%12c%13nc%14cc(ccc%14nc%11%13)c%15ccc%16nc%17c%18cccn%19|[Ru]|%20|%21(|n%22cccc%23ccc%24cccn|%20c%24c%22%23)(|n%25cccc%26ccc%27cccn|%21c%27c%25%26)|n%28cccc(c%28c%18%19)c%17nc%16c%15	RR2	(mu-11,11'-bidipyrido[3,2-a:2',3'-c]phenazine-1kappa~2~n~4~,n~5~:2kappa~2~n~4'~,n~5'~)[tetrakis(1,10-phenanthroline-kappa~2~n~1~,n~10~)]diruthenium
Cn1ncc2ncnc(N[S](=O)(=O)Cc3ccc(CC#N)cc3)c12	RR3	1-[4-(cyanomethyl)phenyl]-n-(1-methyl-1h-pyrazolo[4,3-d]pyrimidin-7-yl)methanesulfonamide
CC[C@H]1CN([C@@H](C)C(O)=O)C(=O)[C@@H]2CCC[C@H]1N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3	RR5	(2~{s})-2-[(1~{s},5~{s},6~{r})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid
Oc1ccc(cc1N=Nc2c(O)c3ccc(Nc4ncnc(Nc5ccc6c(O)c(N=Nc7cc(ccc7O)[S](O)(=O)=O)c(cc6c5[S](O)(=O)=O)[S](O)(=O)=O)n4)c(c3cc2[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O	RR6	3-hydroxy-7-(4-{1-[2-hydroxy-3-(2-hydroxy-5-sulfo-phenylazo)-benzyl]-2-sulfo-ethylamino}-[1,2,5]triazin-2-ylamino)-2-(2-hydroxy-5-sulfo-phenylazo)-napthalene-1,8-disulfonic acid
OC[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O	RR7	2-deoxy-beta-d-arabino-hexopyranose
C[S](=O)(=O)N1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cc4	RR8	(3r,4r)-1-methanesulfonyl-pyrrolidine-3,4-dicarboxylic acid 3-[(4-chloro-phenyl)-amide] 4-{[2-fluoro-4-(2-oxo-2h-pyridin-1-yl)-phenyl]-amide}
CC[C@H](CO)Nc1nc(NCC2=CC=C(C(=O)N2)c3ccccn3)c4ncn(C(C)C)c4n1	RR9	6-[[[2-[[(2~{r})-1-oxidanylbutan-2-yl]amino]-9-propan-2-yl-purin-6-yl]amino]methyl]-3-pyridin-2-yl-1~{h}-pyridin-2-one
NCC#C	RRA	prop-2-yn-1-amine
N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4cc(CO)cc(N)c34	RRB	[(2~{r},3~{s},4~{r},5~{r})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{n}-[(2~{s})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1	RRC	r-roscovitine
Clc1ccc2C(=O)N(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NC5COC5	RRD	(4s)-6-chloro-n-(isoquinolin-4-yl)-2-{2-[(oxetan-3-yl)amino]-2-oxoethyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
O.O.O.[Re+].C=O.C=O.C=O	RRE	fac-tricarbonyl-triaqua rhenium(i)
OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc4[nH]cnc4c3	RRF	(1r,2r)-1-[(1h-benzimidazole-5-carbonyl)amino]-4-hydroxy-2,3-dihydro-1h-indene-2-carboxylic acid
CC(C)c1ccccc1c2ccc(O[C@@H](Cc3ccccc3)C(O)=O)cc2	RRG	(2s)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid
CC(C)c1ccccc1c2ccc(O[C@H](Cc3ccccc3)C(O)=O)cc2	RRH	(2r)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid
CC(=O)N1CCc2ccccc12	RRI	1-indol-1-ylethanone
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1Cl	RRJ	4-chloro-4-deoxy-alpha-d-galactopyranose
N[C@@H]([C@H](N)c1ccccc1)c2ccccc2	RRK	(1r,2r)-1,2-diphenylethane-1,2-diamine
CCCC[C@H]1CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(O)=O)O2)O[C@H]1/C=C/C(C)=C/C(O)=O	RRM	(2e,4s,5s,6e,8e)-10-{(2r,3s,6s,8r,9s)-9-butyl-8-[(1e,3e)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
OC(=O)C1=C(Br)C(=O)NC(=O)N1	RRO	5-bromo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
NC(=N)c1cccc(CN2CCN(CC2=O)[S](=O)(=O)c3sc4cc(Cl)ccc4c3)c1	RRP	3-({4-[(6-chloro-1-benzothien-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)benzenecarboximidamide
CNc1cc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)ccc1C(O)=O	RRQ	4-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sulfamoyl]phenyl]sulfonyl-(piperidin-4-ylmethyl)amino]methyl]-2-(methylamino)benzoic acid
Clc1sc(cc1)/C=C/[S](=O)(=O)N2CCN(Cc3[nH]c4ccncc4c3)C(=O)C2	RRR	4-{[(e)-2-(5-chlorothien-2-yl)vinyl]sulfonyl}-1-(1h-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(CCCCCCNC1=O)c3ccccc23	RRS	n4-hydroxy-2-isobutyl-n1-(9-oxo-1,8-diaza-tricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl)-succinamide
OC(=O)CC(=O)N[C@@H](CS)Cc1ccccc1	RRT	(r)-retro-thiorphan
Clc1ccc2CN(C[C@]3(CCN(C3=O)c4cncc5ccccc45)c2c1)[S](=O)(=O)CC6(CC6)C#N	RRU	1-{[(3's)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1h-spiro[isoquinoline-4,3'-pyrrolidine]-2(3h)-sulfonyl]methyl}cyclopropane-1-carbonitrile
CC(C)(CO)[C@@H](O)C(=O)NCC[C@@H](O)Cc1ccccc1	RRV	(2r)-2,4-dihydroxy-n-[(3s)-3-hydroxy-4-phenylbutyl]-3,3-dimethylbutanamide
CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3cc(CO)cc(N)c23	RRW	[(2~{r},3~{s},4~{r},5~{r})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{n}-[(2~{s})-2-azanyl-4-methyl-pentanoyl]sulfamate
CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C	RRX	(3r)-beta,beta-caroten-3-ol
O[C@H]1[C@H](O)[C@@](O)(CCl)O[C@@H]1CCl	RRY	1,6-dichloro-1,6-dideoxy-beta-d-fructofuranose
OC(=O)CN1C[C@H](C=C)[C@H]2CCC[C@H](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)C1=O	RRZ	2-[(1~{s},5~{s},6~{r})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethanoic acid
OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc4[nH]cnc4c3	RS0	(1s,2s)-1-[(1h-benzimidazole-5-carbonyl)amino]-4-hydroxy-2,3-dihydro-1h-indene-2-carboxylic acid
ONC(=O)C1(CCOCC1)C[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2	RS1	4-[4-(4-chloro-phenoxy)-benzenesulfonylmethyl]-tetrahydro-pyran-4-carboxylic acid hydroxyamide
ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccccc3)cc2	RS2	n-hydroxy-2-[4-(4-phenoxy-benzenesulfonyl)-tetrahydro-pyran-4-yl]-acetamide
CN(C)c1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=Nc2cc1C	RS3	1-deoxy-1-[8-(dimethylamino)-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2h)-yl]-d-ribitol
CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)[C@@](O)(CC)C(=O)OC4	RS4	7-ethyl-10-hydroxycamptothecin
CC(C)c1nn(c2N=C(Cc3ccc(OCCO)cc3)NC(=O)c12)c4c(Cl)cccc4Cl	RS5	1-[2,6-bis(chloranyl)phenyl]-6-[[4-(2-hydroxyethyloxy)phenyl]methyl]-3-propan-2-yl-5h-pyrazolo[3,4-d]pyrimidin-4-one
CC(C)NC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1=O	RS6	(4s)-6-chloro-n-(7-fluoroisoquinolin-4-yl)-1-oxo-2-{2-oxo-2-[(propan-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CCCCCCC#Cc1ccccc1/C=C/C(O)=O	RS7	(2e)-3-(2-oct-1-yn-1-ylphenyl)acrylic acid
NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(O)=O	RS8	n-[(2-amino-4-oxo-1,4-dihydropteridin-7-yl)carbonyl]glycyl-l-phenylalanine
OCc1[nH]c2ccc(cc2n1)C(=O)N[C@@H]3[C@H](Cc4c(O)cccc34)C(O)=O	RS9	(1r,2s)-4-hydroxy-1-{[2-(hydroxymethyl)-1h-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1h-indene-2-carboxylic acid
C#CCN[C@H]1CCc2ccccc12	RSA	n-propargyl-1(s)-aminoindan
COC[C@H]1CN([C@@H](C)c2ccccn2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(=O)c4ccc5ncsc5c4	RSB	(1s,5s,6r)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CO[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@@]1(C)O)O[C@H]2[C@H](OC)[C@@](C)(O)CC3=C2[C@@H](O)C4=C(C3)C(=O)[C@@H]5C=C[C@H]6C(=C5C4=O)O[C@@H]7O[C@@]6(C)[C@@H](O[C@H]8C[C@@](C)([C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@](C)(O)[C@H]9OC)[C@@H](C)O8)[N+]([O-])=O)[C@H]([C@@H]7O)[NH+](C)C	RSD	respinomycin d
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P@@]([SeH])(=O)O[P](O)(O)=O)O[C@H]1n2c[n+](C)c3C(=O)NC(=Nc23)N	RSE	[(2~{r},3~{r},4~{r},5~{r})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{h}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(selanyl)phosphoryl] hydrogen phosphate
O[C@H]1CO[C@H]2OCC[C@@H]12	RSF	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-ol
O[C@@H]1CO[C@@H]2OCC[C@H]12	RSG	(3s,3ar,6as)-hexahydrofuro[2,3-b]furan-3-ol
OC[C@@H](O)[C@H](O)C[C@H](O)C(O)=O	RSH	3-deoxy-d-lyxo-hexonic acid
CC(C)n1cnc2c(NCc3ccc(cc3)c4ccccn4)nc(nc12)N5CCOCC5	RSI	2-morpholin-4-yl-9-propan-2-yl-~{n}-[(4-pyridin-2-ylphenyl)methyl]purin-6-amine
N[C@H]([C@H](N)c1ccccc1)c2ccccc2	RSK	(1s,2r)-1,2-diphenylethane-1,2-diamine
C[S](=O)(=O)Oc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1	RSL	4-[2-(3-chlorophenyl)acetamido]isoquinolin-7-yl methanesulfonate
CNC(=O)[C@H](CC[S@@](C)=O)NC(C)=O	RSM	(2s)-2-(acetylamino)-n-methyl-4-[(r)-methylsulfinyl]butanamide
N[C@@H](CC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3cc(CO)cc(N)c23	RSN	(3~{s})-3-azanyl-4-[[(2~{r},3~{s},4~{r},5~{r})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxysulfonylamino]-4-oxidanylidene-butanoic acid
C1O[C@@H]1c2ccccc2	RSO	r-styrene oxide
NC1=NC(=S)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	RSP	4-amino-1-(5-o-phosphono-beta-d-ribofuranosyl)pyrimidine-2(1h)-thione
NC1=NC(=O)N(C=C1C=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	RSQ	5-formylcytidine 5'-(dihydrogen phosphate)
Nc1nc2[nH]c3cc(F)ccc3c2c(n1)N4CC5(CCC5)[C@@](F)(C4)C(O)=O	RSR	(8r)-6-(2-amino-7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
CC(C)C[C@H](CC(O)=O)C(=O)N[C@H]1Cc2cn(CCCCCCNC1=O)c3ccccc23	RSS	5-methyl-3-(9-oxo-1,8-diaza-tricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-ylcarbamoyl)-hexanoic acid
C[C@@H]1O[C@@H](O)C[C@@H](N)[C@H]1O	RST	3-amino-2,3,6-trideoxy-alpha-l-ribo-hexopyranose
CC[C@H](CO)Nc1nc(NCCCc2ccccc2)c3ncn(C(C)C)c3n1	RSU	(2~{r})-2-[[6-(3-phenylpropylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
Nc1ccc2cc(ccc2n1)c3cscc3	RSV	6-(thiophen-3-yl)quinolin-2-amine
Cc1cc2c3C(=O)NC(=O)c3c4c5ccccc5n6[Ru]|7|8|9|%10|%11(Cl)(|C%12C|7C|8C|9(C|%10C|%11%12)C(O)=O)[n+](c1)c2c46	RSW	[(1,2,3,4,5,6-eta)-(1s,2r,3r,4r,5s,6s)-1-carboxycyclohexane-1,2,3,4,5,6-hexayl](chloro)(3-methyl-5,7-dioxo-6,7-dihydro-5h-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ide-kappa~2~n~1~,n~12~)ruthenium(1+)
O[P](O)(=O)C1(C[C@@H]2CCCN[C@@H]2C1)[P](O)(O)=O	RSX	(4as,7ar)-octahydro-1h-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid)
CC(C)C[C@H](NC(=O)[C@H](CCl)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)c2ccccn2)C(C)C)C(N)=O	RSY	n-[(2r)-1-{[(2s,3s)-5-{[(2r)-1-{[(2s)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-chloro-1-oxopropan-2-yl]amino}-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CC(=O)N[C@H](Cc3ccccc3)C(=O)NCC#C	RSZ	n-[(2s)-1-{[(2s,3s)-3-hydroxy-5-oxo-5-{[(2r)-1-oxo-3-phenyl-1-(prop-2-yn-1-ylamino)propan-2-yl]amino}-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O	RT	ribosylthymine-5'-monophosphate
OC(=O)[C@@H]1C[C@@H](CN1)n2cc(nn2)c3ccc(F)cc3	RT0	(2s,4s)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid
C[C@H](C[P](O)(=O)[C@@H](N)Cc1ccccc1)C(O)=O	RT1	(2s)-3-[(s)-[(1r)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-methylpropanoic acid
CCc1ccc(Cc2ccc3CO[C@]4(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3c2)cc1	RT2	tofogliflozin
Cc1ccc2N(CCCc2c1)C(=O)SCC(=O)Nc3ccc(cc3Cl)[S](N)(=O)=O	RT3	s-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2h)-carbothioate
Clc1ccc2C(=O)N(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NC5CC5	RT4	(4s)-6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]-n-(isoquinolin-4-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Nc1nc2[nH]c3cc(F)ccc3c2c(n1)N4CC5(CCC5)[C@](F)(C4)C(O)=O	RT5	(8s)-6-(2-amino-7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](NC3CCCCC3)C=C2CO)[C@H](O)[C@@H](O)[C@@H]1O	RT6	(1r,4s,5s,6r)-4-(cyclohexylamino)-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl alpha-d-glucopyranoside
N[S](=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)cc(Cl)c23)c(Cl)c1	RT7	s-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6,8-dichloro-3,4-dihydroquinoline-1(2h)-carbothioate
C[C@@H]1CC[C@H](CC1)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4	RT8	nalpha-[(trans-4-methylcyclohexyl)carbonyl]-n-pyridin-4-yl-d-tryptophanamide
COC1(CC1)C[S](=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2=O	RT9	(4s)-6-chloro-n-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
C1CCN2[C@H](C1)[C@@H]3CCC[C@H]4[C@H]5CCCCN5[Ru++]26(N7CCCC[C@H]7[C@@H]8C=CCCN68)N34	RTA	(2,2':6',2''-terpyridine)-(2,2''-bipyridine) ruthenium (ii)
[Ru++].c1ccc(nc1)c2cccc(n2)c3ccccn3.c4cnc5c(c4)ccc6cccnc56	RTB	(2,2':6',2'-terpyridine)-(1,10-phenanthroline) ruthenium (ii)
[Re+].[C-]#[O+].[C-]#[O+].[C-]#[O+]	RTC	rhenium (i) tricarbonyl
OC(=O)[C@H](S)c1ccccc1	RTD	(2r)-phenyl(sulfanyl)ethanoic acid
Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(Cl)c(F)c4)cc13	RTE	3-{[6-(4-chloro-3-fluorophenoxy)-1-methyl-1h-benzimidazol-2-yl]methoxy}benzoic acid
Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ncc(C)cc4C)cc13	RTF	3-[[6-(3,5-dimethylpyridin-2-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
O[C@@H]1O[C@@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O	RTG	6-o-phosphono-alpha-l-idopyranose
CC(C)(C)C#Cc1ccccc1c2ccc3nc(N)ccc3c2	RTH	6-[2-(3,3-dimethylbut-1-yn-1-yl)phenyl]quinolin-2-amine
OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc4[nH]ccc4c3	RTI	(1s,2s)-4-hydroxy-1-[(1h-indole-5-carbonyl)amino]-2,3-dihydro-1h-indene-2-carboxylic acid
C[C@H]1N(CC2CC2)c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O	RTJ	(7r)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5h)-one
C[N+](C)(C)CCC[PH](O)=O	RTK	trimethyl(3-oxidanylphosphonoylpropyl)azanium
CC(=C\CO)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	RTL	retinol
CN(C1CCCCC1)C(=O)CCc2cc3ccccc3nc2N	RTM	3-(2-aminoquinolin-3-yl)-n-cyclohexyl-n-methylpropanamide
Cc1ccccc1c2ccc3nc(N)c(CCC(=O)NC4CCCCC4)cc3c2	RTN	3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-n-cyclohexylpropanamide
CCCN(CCC)[S](=O)(=O)c1ccc(cc1)C(O)=O	RTO	4-(dipropylsulfamoyl)benzoic acid
NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O	RTP	ribavirin triphosphate
COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@H](NC(=O)CNC(=O)COc4cccc2c4)C5CCCCC5)cc1OC	RTQ	(2r,5s,12r)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0-5,10]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
NC(=N)c1ccc(CN2CCN(CC2=O)[S](=O)(=O)c3sc4cc(Cl)ccc4c3)cc1	RTR	4-({4-[(6-chloro-1-benzothien-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)benzenecarboximidamide
CNC(=O)CN1C[C@@](C)(C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4[S]1(=O)=O	RTS	(4s)-6-chloro-n-(isoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@H](NC(=O)C4(CC4)NC(=O)COc5cccc2c5)C6CCCCC6)cc1OC	RTT	(2'r,5's,12'r)-12'-cyclohexyl-2'-[2-(3,4-dimethoxyphenyl)ethyl]-3',19'-dioxa-10',13',16'-triazaspiro[cyclopropane-1,15'-tricyclo[18.3.1.0-5,10]tetracosane]-1'(24'),20',22'-triene-4',11',14',17'-tetrone
OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc4[nH]ccc4c3	RTU	(1r,2r)-4-hydroxy-1-[(1h-indole-5-carbonyl)amino]-2,3-dihydro-1h-indene-2-carboxylic acid
CC(=O)N[C@@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O	RTV	2-(acetylamino)-1,5-anhydro-2-deoxy-d-mannitol
COc1ccccc1c2nc3C(=S)N=C(N)Nc3n2C4CCCCC4	RTW	2-azanyl-9-cyclohexyl-8-(2-methoxyphenyl)-3~{h}-purine-6-thione
CCN(CC)CCCCN1c2ccccc2Oc3ccc(Cl)cc13	RTX	4-(2-chloro-10h-phenoxazin-10-yl)-n,n-diethylbutan-1-amine
N[C@@H](Cc1ccc(OCCCC(O)=O)cc1)[C@@H](O)CBr	RTY	4-{4-[(2s,3r)-2-amino-4-bromo-3-hydroxybutyl]phenoxy}butanoic acid
CSc1ccc2Sc3ccccc3N(CC[C@H]4CCCCN4C)c2c1	RTZ	10-{2-[(2r)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10h-phenothiazine
[Ru+3]	RU	ruthenium ion
CC1=O|[Ru]|234(Cl)|O=C(C)O[Ru]|2(Cl)(|O=C(C)O3)(|O=C(C)O4)O1	RU0	tetrakis(acetato)chloridodiruthenium(ii,iii)
[O+]#C[Ru++]C#[O+]	RU1	bis(oxidaniumylidynemethyl)ruthenium(2+)
[OH2+][Ru]([OH2+])([OH2+])([OH2+])([OH2+])C#[O+]	RU2	pentakis(oxidaniumyl)-(oxidaniumylidynemethyl)ruthenium
N[Ru](N)(N)(N)(OC=O)O[Ru](N)(N)(N)(N)OC=O	RU3	ruthenium(6+) formate azanide tetraamino(formato-kappao)oxidoruthenate(1-) (1/1/4/1)
CCNC(=O)Oc1ccc(cc1)c2csnn2	RU4	4-(1,2,3-thiadiazol-4-yl)phenyl ethylcarbamate
NC(=O)c1ccc2nc([nH]c2c1)c3ccc(Oc4ccc(Cl)cc4)cc3	RU5	2-[4-(4-chlorophenoxy)phenyl]-1h-benzimidazole-6-carboxamide
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]4N(CCCCn5cnc(c5)c6cccnc6)C(=O)O[C@]14C)OC	RU6	(3as,4r,7r,8s,9s,10r,11r,13r,15r,15ar)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-1-[4-(4-pyridin-3-yl-1h-imidazol-1-yl)butyl]-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-d-xylo-hexopyranosyl]oxy}tetradecahydro-2h-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl 2,6-dideoxy-3-c-methyl-3-o-methyl-alpha-l-ribo-hexopyranoside
CC(C)C|12=C3|[Ru]|4|5|6|1(Cl)(Cl)|C(=C2|4)C|5(=C3|6)C	RU7	para-cymene ruthenium chloride
[Ru++]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccccc6c7ccccn|27)|n8cccc9cc(NC(=O)CI)c%10cccn|3c%10c89	RU8	bis(2,2'-bipyridine-kappa~2~n~1~,n~1'~)[2-iodo-n-(1,10-phenanthrolin-5-yl-kappa~2~n~1~,n~10~)acetamide]ruthenium(2+)
NC(=O)c1ccc2nc([nH]c2c1)c3ccc(Oc4cccc(O)c4)cc3	RU9	2-(4-(3-hydroxyphenoxy)phenyl)-1h-benzo[d]imidazole-5-carboxamide
C[C@H]1CCN2[C@@H](C1)[C@@H]3CC(=CCN3[Ru]245(N6CCCC[C@@H]6[C@@H]7CCCCN47)N8CCCC[C@@H]8[C@H]9CCCCN59)C	RUA	(4'-methyl-2,2'bipyridine)bis(2,2'-bipyridine)
O[C@H](CO[P](O)(O)=O)[C@@H](O)C(=O)CO[P](O)(O)=O	RUB	ribulose-1,5-diphosphate
[Ru].C1=CC=CC=C1	RUC	(eta6-benzene)ruthenium
Cc1ccc(CCC(O)=O)cc1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4	RUD	[ethane6-3-(p-tolyl)propanoic acid]ru(1,3,5-triaza-7-phosphaadamantane)cl2
ONC(=O)CN(Cc1cccc(c1)C(O)=O)Cc2cccc(c2)C(O)=O	RUE	3-[[(3-carboxyphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid
CN1C(=O)N(C)c2nc(N3CCNCC3)n(Cc4ccccc4Cl)c2C1=O	RUF	7-(2-chlorobenzyl)-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-1h-purine-2,6-dione
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2cc(CO)nn2	RUG	1-beta-d-glucopyranosyl-4-(hydroxymethyl)-1h-1,2,3-triazole
NCCN.Cl[Ru].C1C=CCC2=C1CC3=C(C2)C=CC=C3	RUH	(ethane6-5,8,9,10-tetrahydroanthracene)ru(ii)(ethylene-diamine)cl
[Ru]|1|2|3|45(|[C-]#[O+])(|C6C|1=C|2C|3=C|46)|n7cccc8ccc9c(=O)[nH]cc5c9c78	RUI	cyclopentadienyl(carbon monoxide)(7-oxo-7,10-dihydro-1,8-phenanthrolin-10-yl-kappa~2~c~10~,n~1~)ruthenium
CN(CCC(O)=O)[N+](C)(C)C	RUJ	3-(1,1,1,2-tetramethylhydrazin-1-ium-2-yl)propanoate
[Ru++]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccccc6c7ccccn|27)|n8cccc9c8c%10n|3cccc%10c%11nc%12c%13cccn%14|[Ru++]|%15|%16(|n%17ccccc%17c%18ccccn|%15%18)(|n%19ccccc%19c%20ccccn|%16%20)|n%21cccc(c%21c%13%14)c%12nc9%11	RUL	tetrakis(2,2'-bipyridine-kappa~2~n~1~,n~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~n~4~,n~5~:2kappa~2~n~13~,n~14~)diruthenium(4+)
N[C@@H]1CCCN(C1)C2=NC=C(Br)C(=O)N2Cc3ccccc3C#N	RUM	2-({2-[(3r)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6h)-yl}methyl)benzonitrile
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@@H](Cc3ccccc3)c4[nH]c(cn4)C(=O)C(C)C	RUN	2-[(1r,3s,4s)-1-benzyl-4-[n-(benzyloxycarbonyl)-l-valyl]amino-3-phenylpentyl]-4(5)-(2-methylpropionyl)imidazole
[Ru][O]([Ru])[Ru]	RUO	oxo-centered triruthenium cluster
NC(=N)c1cccc(C[C@@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C(=O)NCCc5ccccc5)c1	RUP	(r)-2-(3-adamantan-1-yl-ureido)-3-(3-carbamimidoyl-phenyl)-n-phenethyl-propionamide
S[Cu][S+]([Cu])[Cu]	RUQ	(dicuprio-$l^{3}-sulfanyl)-sulfanyl-copper
CCC1=C(C)C2=N3|[Ru]45|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8CC)CCC(O)=O	RUR	[3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~n~21~,n~22~,n~23~,n~24~)dipropanoato(2-)]ruthenium
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)N=C2[SeH]	RUS	1-(5-o-phosphono-beta-d-ribofuranosyl)-2-selanylpyrimidin-4(1h)-one
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	RUT	rutin
OC[C@@]1(O)OC[C@H](O)[C@@H]1O	RUU	alpha-l-ribulofuranose
CC(=O)Nc1ccc(cc1)C(=O)Nn2cnnc2	RUV	4-(acetylamino)-n-(4h-1,2,4-triazol-4-yl)benzamide
CCCCCCCCNc1nc(N[C@H](CC)CO)nc2n(cnc12)C(C)C	RUW	(2~{r})-2-[[6-(octylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
COc1cccc(OC)c1OC(=O)C2([Ru]3(|[C-]#[O+])|n4ccccc4c5cc6c(N)nc(C)nc6cc35)C=CC=C2	RUX	[4-amino-2-methyl-6-(pyridin-2-yl-kappan)quinazolin-7-yl-kappac~7~](carbonyl){1-[(2,6-dimethoxyphenoxy)carbonyl]cyclopenta-2,4-dien-1-yl}ruthenium
Nc1nonc1N2CCCCC2	RUY	4-(piperidin-1-yl)-1,2,5-oxadiazol-3-amine
N[C@@H](CO)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3cc(CO)cc(N)c23	RUZ	[(2~{r},3~{s},4~{r},5~{r})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{n}-[(2~{s})-2-azanyl-3-oxidanyl-propanoyl]sulfamate
CC[C@]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34	RV0	(4s)-6-chloro-4-ethyl-n-(isoquinolin-4-yl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
Nc1ccc(cc1)[S](=O)(=O)NC(=O)C2CC2	RV1	n-[(4-aminophenyl)sulfonyl]cyclopropanecarboxamide
OC(=O)c1cc(Cl)ccc1NC(=O)C(=O)Nc2cccc(c2)c3cocc3	RV2	5-chloro-2-[[2-[3-(furan-3-yl)anilino]-2-oxoacetyl]amino]benzoic acid
OC(=O)c1[nH]c2ccccc2c1CNC(=O)c3ccc4[nH]cnc4c3	RV3	3-{[(1h-benzimidazole-5-carbonyl)amino]methyl}-1h-indole-2-carboxylic acid
CC(=O)Nc1ccc(CN2CCOCC2)cc1	RV4	n-{4-[(morpholin-4-yl)methyl]phenyl}acetamide
O=C(NCC(=O)N1CCCCC1)Nc2ccc3nnsc3c2	RV5	n-1,2,3-benzothiadiazol-6-yl-n'-[2-oxo-2-(1-piperidinyl)ethyl]urea also called unc-2327
CC[C@H](CO)Nc1nc(Nc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1	RV6	(2~{r})-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)amino]purin-2-yl]amino]butan-1-ol
C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N	RV7	4-amino-4,6-dideoxy-alpha-d-glucopyranose
O=C1N(C[C@H]2CO2)C(=O)N(C[C@H]3CO3)C(=O)N1C[C@H]4CO4	RV8	triglycidyl isocyanurate
OC(=O)C(/Oc1cccc(C(O)=O)c1O)=C/c2ccccc2	RVA	3-{[(z)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid
CC(C)\C=C(/Oc1cccc(C(O)=O)c1O)C(O)=O	RVB	3-{[(1z)-1-carboxy-3-methylbut-1-en-1-yl]oxy}-2-hydroxybenzoic acid
OC(=O)C(/Oc1cccc(C(O)=O)c1O)=C/C2CC2	RVC	3-{[(z)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid
CC\C=C(/Oc1cccc(C(O)=O)c1O)C(O)=O	RVD	3-{[(1z)-1-carboxybut-1-en-1-yl]oxy}-2-hydroxybenzoic acid
OC(=O)C(=C)Oc1cccc(C(O)=O)c1O	RVE	3-[(1-carboxyethenyl)oxy]-2-hydroxybenzoic acid
OC(=O)c1[nH]c2ccccc2c1CNC(=O)c3ccc4[nH]c(O)nc4c3	RVF	3-{[(2-hydroxy-1h-benzimidazole-5-carbonyl)amino]methyl}-1h-indole-2-carboxylic acid
CO[C@H]1[C@H](O)O[C@H](C)[C@@H](O)[C@@H]1OC	RVG	6-deoxy-2,3-di-o-methyl-beta-d-glucopyranose
C[C@@H](N1Cc2ccccc2C1=O)C(=O)Nc3[nH]c4ccccc4n3	RVH	(2~{r})-~{n}-(1~{h}-benzimidazol-2-yl)-2-(3-oxidanylidene-1~{h}-isoindol-2-yl)propanamide
CCC[C@H](Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O)NCC4CCCCC4	RVI	(2r)-2-{[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl}-n-(cyclohexylmethyl)pentanamide
NNNC[C@H](N)C(O)=O	RVJ	3-triazan-1-yl-l-alanine
CO[C@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]1O	RVK	adenosine 5'-diphosphoric acid beta-[(3beta,4beta-dihydroxy-5beta-methoxytetrahydrofuran-2alpha-yl)methyl] estere
CNC(=O)C1(CC1)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2=O	RVL	(4s)-6-chloro-n-(isoquinolin-4-yl)-2-[1-(methylcarbamoyl)cyclopropyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CO[C@H]1C[C@@H](C)O[C@H](O)[C@@H]1OC	RVM	4,6-dideoxy-2,3-di-o-methyl-alpha-d-xylo-hexopyranose
OC(=O)c1c(ccc2OCOc12)\C=C3\C(=O)Nc4ccccc34	RVN	5-[(e)-(2-oxidanylidene-1h-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid
Nc1ncnc(N2CC[C@H](C2)Oc3ccncc3)c1Cl	RVO	5-chloro-6-{(3r)-3-[(pyridin-4-yl)oxy]pyrrolidin-1-yl}pyrimidin-4-amine
NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	RVP	ribavirin monophosphate
CC(C)n1cnc2c(NCc3[nH]c4cc(Cl)c(Cl)cc4n3)nc(nc12)N5CCOCC5	RVQ	~{n}-[[5,6-bis(chloranyl)-1~{h}-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-yl-purin-6-amine
Clc1ccc2c(c1)[C@@H](CN[S]2(=O)=O)C(=O)Nc3cncc4CCCCc34	RVR	(4s)-6-chloro-1,1-dioxo-n-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
OC(=O)[C@H]1CCc2ccccc2[C@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3	RVS	(1s,2s)-1-[4-(cyclopropylcarbamamido)benzamido]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
COc1ccc(C)cc1N2C[C@H](CC2=O)C(=O)Nc3[nH]c4ccccc4n3	RVU	~{n}-(1~{h}-benzimidazol-2-yl)-1-(2-methoxy-5-methyl-phenyl)-5-oxidanylidene-pyrrolidine-3-carboxamide
Cc1ccnc(C)c1	RVV	2,4-dimethylpyridine
OC[C@@H]1O[C@@H](S)[C@@H](O)[C@H](O)[C@H]1O	RVW	(2~{s},3~{r},4~{r},5~{s},6~{s})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol
CC(C)CO[P@@](C)(=O)OC[C@H](N)C(O)=O	RVX	o-[methyl(2-methylpropoxy)phosphoryl]-l-serine
C[C@@]1(Cc2cn(nn2)c3ccccc3)NC(=O)CC1=O	RVY	(5s)-5-methyl-5-[(1-phenyl-1h-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione
Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccccc3)c1C#N	RVZ	2-azanyl-6-(1~{h}-imidazol-2-ylmethylsulfanyl)-4-phenyl-pyridine-3,5-dicarbonitrile
CNC(=O)CN1[C@H](C)[C@@H](C(=O)Nc2cncc3cc(ccc23)[S](C)(=O)=O)c4cc(Cl)ccc4C1=O	RW0	(3r,4s)-6-chloro-n-[7-(methanesulfonyl)isoquinolin-4-yl]-3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
c1ccc(cc1)c2ccncn2	RW1	4-phenylpyrimidine
Cc1ncc(CO[P](O)(O)=O)c(CNC2=C(C[C@@H](C2)C(O)=O)C(O)=O)c1O	RW2	(1s)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-3-ene-1,3-dicarboxylic acid
CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(NC(C)=O)sc6c5)c7c(N)ncnc47	RW3	n-[6-(4-amino-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1h-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]acetamide
CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(N)sc6c5)c7c(N)ncnc47	RW4	3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1h-pyrazolo[3,4-d]pyrimidin-4-amine
C[C@H]1CCN([C@@H](C1)c2oc(C)cc2)C(=O)c3ncnc4[nH]ccc34	RW5	[(2s,4s)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7h-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
COc1cc2N=C(CN3CCc4sccc4C3)NC(=O)c2cc1OC	RW6	2-(6,7-dihydro-4~{h}-thieno[3,2-c]pyridin-5-ylmethyl)-6,7-dimethoxy-3~{h}-quinazolin-4-one
CCC[C@]1(C)N(C)C(=O)c2ccccc2NC1=O	RW7	(3s)-3,4-dimethyl-3-propyl-3,4-dihydro-1h-1,4-benzodiazepine-2,5-dione
COC(=O)CCC(=O)N1CCc2ccccc12	RW8	methyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4ccccc34)c5cc(Cl)ccc5C1=O	RW9	2-[(3's)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1h-spiro[isoquinoline-4,3'-pyrrolidin]-2(3h)-yl]-n-methylacetamide
C[C@]1(Cc2cn(nn2)c3ccccc3)NC(=O)C(C)(C)C1=O	RWA	(5r)-3,3,5-trimethyl-5-[(1-phenyl-1h-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	RWB	dodecaethylene glycol monomethyl ether
OC(=O)[C@@H]1CN(C(=O)c2ccc(NC(=O)NC3CC3)cc2)c4ccccc4C1	RWC	(3s)-1-[4-(cyclopropylcarbamamido)benzoyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
C[C@]1(Cc2cn(nn2)c3ccccc3)NC(=O)C[C@@H]1O	RWD	(4s,5r)-4-hydroxy-5-methyl-5-[(1-phenyl-1h-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-one
CC[C@H](CO)Nc1nc(NCc2ccc3ccccc3c2)c4ncn(C(C)C)c4n1	RWE	(2~{r})-2-[[6-(naphthalen-2-ylmethylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
CC(=O)C[C@H](c1ccccc1)C2=C(O)c3ccccc3OC2=O	RWF	r-warfarin
C[C@]1(Cc2cn(nn2)c3ccc(F)cc3)NC(=O)CC1=O	RWG	(5r)-5-{[1-(4-fluorophenyl)-1h-1,2,3-triazol-4-yl]methyl}-5-methylpyrrolidine-2,4-dione
CN(CCc1ccccc1)C(=O)Nc2cccc(c2)[S](N)(=O)=O	RWH	3-(3-methyl-3-phenethylureido)benzenesulfonamide
OC[C@H]1O[C@H](O[C@@H](CC(O)=O)C(O)=O)[C@H](NC(=O)NO)[C@@H](O)[C@@H]1O	RWI	(2s)-2-({2-deoxy-2-[(hydroxycarbamoyl)amino]-alpha-d-glucopyranosyl}oxy)butanedioic acid
NC(=N)NCCC[C@H](NC(=O)C1CCCC1)C(=O)c2sc3ccccc3n2	RWJ	cyclopentanecarboxylic acid [1-(benzothiazole-2-carbonyl)-4-guanidino-butyl]-amide
Nc1nc(N)c2ncn(Cc3csc(Cl)n3)c2n1	RWL	9-[(2-chloro-1,3-thiazol-4-yl)methyl]-9h-purine-2,6-diamine
C[C@@]1(Cc2onc(c2)c3ccccc3)NC(=O)CC1=O	RWM	(5s)-5-methyl-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2,4-dione
CC[C@H](CO)Nc1nc(NCCCc2cccc(C)c2)c3ncn(C(C)C)c3n1	RWN	(2~{r})-2-[[6-[3-(3-methylphenyl)propylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
C[C@@]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4CCCCc34	RWO	(4r)-6-chloro-4-methyl-1,1-dioxo-n-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
COC(=O)c1ccc(NC(=O)C(F)(F)F)cc1	RWP	methyl 4-[(trifluoroacetyl)amino]benzoate
OC[C@@H]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23	RWQ	[(3r)-1-(7-fluoro-9h-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol
Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[C@H](OC(C)(C)C)C(O)=O	RWR	(2s)-2-[3-cyclopropyl-2-(3,4-dihydro-2h-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
Cc1sc(nn1)N2CCCCC2	RWS	1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine
C[C@]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4CCCCc34	RWT	(4s)-6-chloro-4-methyl-1,1-dioxo-n-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
Cc1scc(CN2CCC(CN)CC2)n1	RWV	1-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl}methanamine
CO[C@H]1CN(CC[C@H]1NC(=O)c2[nH]c(C)c(Cl)c2Br)c3sc(C(O)=O)c(n3)c4ncnn4C	RWX	2-[(3s,4r)-4-[(3-bromanyl-4-chloranyl-5-methyl-1h-pyrrol-2-yl)carbonylamino]-3-methoxy-piperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
N#CSCCOc1ccc(Oc2ccccc2)cc1	RWY	2-(4-phenoxyphenoxy)ethyl thiocyanate
CC(C)=CCCC(\C)=C/CNCCNC1C2CC3CC(C2)CC1C3	RWZ	n-[(2z)-3,7-dimethylocta-2,6-dien-1-yl]-n'-[(1r,3s,5r,7r)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine
COCCCC[C@](O)([C@@H]1CCCN(C1)C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)c3ccccc3c4ccccc4	RX0	[(1s,3r,4s)-3-amino-4-hydroxycyclopentyl]{(3r)-3-[(1s)-1-(biphenyl-2-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl}methanone
OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]3CCC[C@H]3[P@@](O)(=O)[C@H](Cc4ccccc4)NC(=O)OCc5ccccc5	RX3	n-({(1s,2r)-2-[(s)-[(1r)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]cyclopentyl}carbonyl)-l-trypt ophan
C[C@H](C[P](O)(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C)C(N)=O	RX4	n~2~-acetyl-n-{(1r)-1-[(s)-[(2s)-3-{[(2s)-1-amino-1-oxopropan-2-yl]amino}-2-methyl-3-oxopropyl](hydroxy)phosphoryl]-2-phenylethyl}-l-alpha-asparagine
CN[C@H](CNC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C[C@H]3CCCOC3	RX5	methyl (2-{(r)-(3-chlorophenyl)[(3r)-1-({(2s)-2-(methylamino)-3-[(3r)-tetrahydro-2h-pyran-3-yl]propyl}carbamoyl)piperidin-3-yl] methoxy}ethyl)carbamate
CNC[C@H](C[C@H]1CCCOC1)NC(=O)N2CCC[C@H](C2)[C@@H](OCCNC(=O)OC)c3cccc(Cl)c3	RX6	methyl (2-{(r)-(3-chlorophenyl)[(3r)-1-({(2s)-1-(methylamino)-3-[(3r)-tetrahydro-2h-pyran-3-yl]propan-2-yl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate
Cc1ccsc1CNC(C)(C)CO	RX7	2-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}propan-1-ol
CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O	RX8	1-[4-amino-2-(ethoxymethyl)-1h-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
CC/C(C)=C(/N)C(O)=O	RX9	dehydroisoleucine
O=C1NC(=O)c2ccccc2C1=O	RXA	isoquinoline-1,3,4(2h)-trione
CC(=O)O[C@H](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3ccccc3	RXB	(1s)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate
CC(=O)O[C@H](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3cccc(Cl)c3	RXC	(1s)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate
FCCOc1cccc(NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2)c1	RXD	n-[3-(2-fluoroethoxy)phenyl]-n'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide
Clc1ccc(CCNC(=O)CCC(=O)NCCCCn2cnc3c(Br)c(Br)c(Br)c(Br)c23)cc1Cl	RXE	~{n}'-[2-(3,4-dichlorophenyl)ethyl]-~{n}-[4-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]butyl]butanediamide
CCOc1nc(NC)nc(NC(=O)N[S](=O)(=O)c2ccccc2C(=O)OC)n1	RXF	methyl 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoate
Fc1ccc(OCC(=O)n2cccc2)cc1	RXG	2-(4-fluorophenoxy)-1-(1h-pyrrol-1-yl)ethan-1-one
COC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1	RXH	naproxen methyl ester
Cc1nnc2CN([C@@H](Cn12)C(O)=O)C(=O)c3ccc(NC(=O)NC4CC4)cc3	RXI	(6~{s})-7-[4-(cyclopropylcarbamoylamino)phenyl]carbonyl-3-methyl-6,8-dihydro-5~{h}-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CN1CCN(CC1)c2ccc(cc2)C#N	RXJ	4-(4-methylpiperazin-1-yl)benzonitrile
OC(=O)C1CCCCC1	RXK	cyclohexanecarboxylic acid
CC(C)=C(N)C(O)=O	RXL	dehydrovaline
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)c5n6ccc(C)cc6nc5c4c3C2=O	RXM	(2s,16z,18e,20s,21s,22r,23r,24r,25s,26r,27s,28e)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-1,1 5-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)furo[2'',3'':7',8']naphtho[1',2':4,5]imidazo[1,2-a]pyridin-2 5-yl acetate
CN1C(=O)[C@H](COc2cc(Cl)ccc12)N3CCc4c(nn(Cc5ccccc5)c4C(N)=O)C3=O	RXN	(s)-2-benzyl-6-(8-chloro-5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-7-oxo-4,5,6,7-tetrahydro-2h-pyrazolo[3,4-c]pyridine-3-carboxamide
Oc1ccc([AsH2])cc1[N+]([O-])=O	RXO	4-arsanyl-2-nitrophenol
NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCc3ccccc3)C[P@@](O)(=O)[C@@H](Cc4ccccc4)NC(=O)OCc5ccccc5	RXP	1-benzyloxycarbonylamino-2-phenyl-ethyl)-{2-[1-carbamoyl-2-(1h-indol-3-yl)-ethylcarbamoyl]-5-phenyl-pentyl}-phosphinic acid
Fc1ccc(N[S](=O)(=O)c2ccccc2)c(F)c1C(=O)c3c[nH]c4ncc(cc34)c5ccc(Cl)cc5	RXQ	n-[3-[5-(4-chlorophenyl)-1h-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide
CC1(C)N([O])C(C)(C)C(=C1CS)CS	RXR	[2,2,5,5-tetramethyl-3,4-bis(sulfanylmethyl)-2,5-dihydro-1h-pyrrol-1-yl]oxidanyl radical
Cc1nccn1Cc2cccc(c2)C#N	RXS	3-[(2-methyl-1h-imidazol-1-yl)methyl]benzonitrile
N#CC[C@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34	RXT	(3r)-3-cyclopentyl-3-[4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl]propanenitrile
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]3(CCN(C3=O)c4cncc5CCCCc45)C1	RXU	2-[(3's)-6-chloro-2'-oxo-1'-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1h-spiro[isoquinoline-4,3'-pyrrolidin]-2(3h)-yl]-n-methylacetamide
COc1ccc2ncc(C#N)c(CCN3CCC(CC3)NCc4cc5SCOc5cn4)c2c1	RXV	6-methoxy-4-(2-{4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)amino]piperidin-1-yl}ethyl)quinoline-3-carbonitrile
Cc1cc2cn[nH]c2cc1B(O)O	RXW	(5-methyl-1h-indazol-6-yl)boronic acid
Cc1oc(cc1)c2scc(Cn3cnc4c(N)nc(N)nc34)n2	RXX	9-{[(2p)-2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl}-9h-purine-2,6-diamine
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)CO[P](O)(=O)OCCN	RXY	(7z,19r,22r)-25-amino-22-hydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphapentacos-7-en-19-yl (9z)-octadec-9-enoate
FC(F)(F)c1ccc(N2CCN(CC2)Cc3ccccn3)c(NC(=O)c4oc(cc4)c5ccncc5)c1	RXZ	sphinx31
NC1=CCN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1	RY	5'-3,6-dihydrocytidylic acid
NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCC3)Oc4ccc(Cl)cc4)c2	RY0	~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclobutane-1-carboxamide
OB(O)c1cccc(c1)c2n[nH]nn2	RY2	(3-(1h-tetrazol-5-yl)phenyl)boronic acid
C[C@@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@H](O)[C@H]1O	RY3	(2s,3r,4r,5r,6s)-2-methyl-6-[4-[oxidanyl(oxidanylidene)-$l^4-azanyl]phenoxy]oxane-3,4,5-triol
C[S](=O)(=O)Nc1ccc(CN)cc1	RY4	n-[4-(aminomethyl)phenyl]methanesulfonamide
Clc1ccc2c(CC[C@]23NC(=O)N(Cc4ccon4)C3=O)c1	RY5	(3~{s})-6-chloranyl-3'-(1,2-oxazol-3-ylmethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
NC(=O)Nc1ccc(cc1)C(=O)N[C@H]2[C@H](Cc3c(O)cccc23)C(O)=O	RY6	(1s,2s)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1h-indene-2-carboxylic acid
C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	RY7	4,6-dideoxy-4-{[(1s,2s,3s,4r,5r)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-d-glucopyranose
Cc1scc(n1)c2ccc(cc2)C(=O)Nc3cc(cc(C)c3C)[S](N)(=O)=O	RY8	n-(2,3-dimethyl-5-sulfamoylphenyl)-4-(2-methylthiazol-4-yl)benzamide
C[C@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O	RYA	(7~{r})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimethyl-8-prop-2-ynyl-7~{h}-pteridin-6-one
CN(C)CCOc1ccc2cncc(N3CC[C@]4(CN(Cc5ccc(Cl)cc45)[S](=O)(=O)CC6(CC6)C#N)C3=O)c2c1	RYB	1-{[(3's)-6-chloro-1'-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}-2'-oxo-1h-spiro[isoquinoline-4,3'-pyrrolidine]-2(3h)-sulfonyl]methyl}cyclopropane-1-carbonitrile
NC(=O)Nc1ccc(cc1)C(=O)N[C@@H]2[C@@H](Cc3c(O)cccc23)C(O)=O	RYC	(1r,2r)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1h-indene-2-carboxylic acid
Cn1nnc2cc(CO)ccc12	RYD	(1-methylbenzotriazol-5-yl)methanol
CC(C)(O\N=C(/C(=O)N[C@@H]([C@@H]1NC(=C(CS1)C[n+]2ccccc2)C(O)=O)C(O)=O)c3csc(N)n3)C(O)=O	RYE	hydrolyzed ceftazidime
Ic1ccc(Nc2ncnc3[nH]ncc23)cc1	RYF	~{n}-(4-iodophenyl)-1~{h}-pyrazolo[3,4-d]pyrimidin-4-amine
O=C1NCCCC[C@H]1NC(=O)c2occc2	RYG	~{n}-[(3~{r})-2-oxidanylideneazepan-3-yl]furan-2-carboxamide
NC(=O)c1ccc(Oc2ccc(cc2)C(O)=O)cc1	RYH	4-(4-aminocarbonylphenoxy)benzoic acid
O=[S]1(=O)CC[C@@]2(CCCN(C2)c3ncnc4[nH]ccc34)C1	RYI	(5r)-7-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione
N[S](=O)(=O)c1ccc(cc1)C(=O)NCC(F)(F)F	RYJ	4-sulfamoyl-n-(2,2,2-trifluoroethyl)benzamide
CCNC(=O)N1CCc2cc3OCOc3c(OC)c2[C@@H]1[C@H]4OCc5c4ccc(OC)c5OC	RYK	(5~{r})-5-[(1~{s})-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-~{n}-ethyl-4-methoxy-7,8-dihydro-5~{h}-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
N#Cc1ccc(Cn2cnc3ccccc23)cc1	RYM	4-(benzimidazol-1-ylmethyl)benzenecarbonitrile
CCNc1nc(NC(C)C)nc(SC)n1	RYN	n-ethyl-n'-(1-methylethyl)-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
CCC/C=C/C=C/C(=O)O[C@H]1\C(C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4CC(/C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C/C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC	RYO	bryostatin-1
CNCc1ccncc1	RYP	~{n}-methyl-1-pyridin-4-yl-methanamine
Cc1scc(Cn2cnc3c(N)nc(N)nc23)n1	RYQ	9-[(2-methyl-1,3-thiazol-4-yl)methyl]-9h-purine-2,6-diamine
CC(C)(Oc1ccc(cc1)C(F)(F)F)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N	RYR	~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanamide
C[C@]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H](O)[C@H](O)C3	RYS	6-[(3~{s},4~{r})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(3~{s})-3-methyl-3-oxidanyl-pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O	RYT	pentadecaphosphate
C[C@@]1(O)\C(Nc2ccccc12)=C3\C(=O)Nc4ccc(cc34)[S](=O)(=O)N5CCC(O)CC5	RYU	(2e,3s)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'h)-one
CCNC(=O)c1ccc(cc1)[S](N)(=O)=O	RYV	n-ethyl-4-sulfamoylbenzamide
COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl	RYW	(2~{r})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{h}-isoindol-2-yl]-~{n}-[(1~{s})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide
N[S](=O)(=O)c1ccc(cc1)C(=O)NCC(F)(F)C(F)(F)F	RYX	n-(2,2,3,3,3-pentafluoropropyl)-4-sulfamoylbenzamide
CCCNC(=O)c1ccc(cc1)[S](N)(=O)=O	RYY	n-propyl-4-sulfamoylbenzamide
N[S](=O)(=O)c1ccc(cc1)C(=O)NCC(F)(F)C(F)(F)C(F)(F)F	RYZ	n-(2,2,3,3,4,4,4-heptafluorobutyl)-4-sulfamoylbenzamide
CCCCNC(=O)c1ccc(cc1)[S](N)(=O)=O	RZ0	n-butyl-4-sulfamoylbenzamide
N[S](=O)(=O)c1ccc(cc1)C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	RZ1	n-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4-sulfamoylbenzamide
CC(C)(C)OC[C@H](N)C(O)=O	RZ4	o-tert-butyl-l-serine
CCCCCNC(=O)c1ccc(cc1)[S](N)(=O)=O	RZ5	n-pentyl-4-sulfamoylbenzamide
N[S](=O)(=O)c1ccc(cc1)C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	RZ7	4-sulfamoyl-n-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)benzamide
CCCCCCNC(=O)c1ccc(cc1)[S](N)(=O)=O	RZ8	n-hexyl-4-sulfamoylbenzamide
O=C1NN=C(O1)[C@H]2CCCN(C2)c3ncnc4[nH]ccc34	RZ9	5-[(3s)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3h)-one
C[C@H]1[C@H](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H](O)[C@H](O)C3	RZA	6-[(3~{r},4~{s})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(2~{s},3~{r})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
N[C@@H](Cn1nnc(n1)c2ccc(Oc3ccc(Cl)cc3)cc2)CC(O)=O	RZB	(3~{r})-3-azanyl-4-[5-[4-(4-chloranylphenoxy)phenyl]-1,2,3,4-tetrazol-2-yl]butanoic acid
CC(C)(Oc1ccc(Cl)c(Cl)c1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N	RZC	2-[3,4-bis(chloranyl)phenoxy]-~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-propanamide
CC(=O)N[C@@H](CO[P](O)(O)=O)CN1CCC[C@H]1C(=O)NCCc2c[nH]c3ccccc23	RZD	(2r)-2-(acetylamino)-3-[(2s)-2-{[2-(1h-indol-3-yl)ethyl]carbamoyl}pyrrolidin-1-yl]propyl dihydrogen phosphate
N[C@H](Cn1nnc(n1)c2ccc(Oc3ncc(Cl)cc3F)cc2)CC(O)=O	RZE	(3~{s})-3-azanyl-4-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]butanoic acid
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4ccc(Cl)cc34)c5cc(Cl)ccc5C1=O	RZF	2-[(3's)-6-chloro-1'-(6-chloroisoquinolin-4-yl)-1,2'-dioxo-1h-spiro[isoquinoline-4,3'-pyrrolidin]-2(3h)-yl]-n-methylacetamide
COC(=O)c1ccc(cc1)[S](N)(=O)=O	RZG	methyl 4-sulfamoylbenzoate
CCc1cc(Br)cc2c(CCN)c(C)[nH]c12	RZH	2-(5-bromo-7-ethyl-2-methyl-1h-indole-3-yl)ethan-1-amin
Nc1nc(N)c2ncn(Cc3csc(n3)C4CC4)c2n1	RZI	9-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-9h-purine-2,6-diamine
CN1CCCc2ccc(cc12)[S](N)(=O)=O	RZJ	1-methyl-3,4-dihydro-2~{h}-quinoline-7-sulfonamide
COc1ccc(cc1)c2nnn(CCN)n2	RZK	2-[5-(4-methoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanamine
CC(C)(Oc1ccc(Br)cc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N	RZL	2-(4-bromanylphenoxy)-~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-propanamide
OC[C@H]1N[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	RZM	(2r,3r,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl alpha-d-glucopyranoside
OCc1ccc(Oc2ccccc2)cc1	RZN	(4-phenoxyphenyl)methanol
CC(/CO)=C\CO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O	RZO	[bis(chloranyl)-[[(e)-3-methyl-4-oxidanyl-but-2-enoxy]-oxidanyl-phosphoryl]methyl]phosphonic acid
CC(=O)N[C@@H](CCC(O)=O)[P@@](=O)(C[C@@H](CCC(O)=O)C(O)=O)O[P](O)(O)=O	RZP	(2~{s})-2-[[[(1~{r})-1-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-phosphonooxy-phosphoryl]methyl]pentanedioic acid
CNC(=O)Nc1ccc(cc1)C(=O)N[C@@H]2[C@H](Cc3ccccc23)C(O)=O	RZR	(1r,2s)-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1h-indene-2-carboxylic acid
CCNc1ccc(cn1)C#N	RZS	6-(ethylamino)pyridine-3-carbonitrile
N[C@H]1CC[C@](CC1)(Oc2ccc(Cl)cc2)C(=O)Nc3cccc(c3)c4csc(c4)C(N)=N	RZT	4-azanyl-~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclohexane-1-carboxamide
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5ccccc45)c6cc(Cl)ccc6C2=O	RZU	1-[(3's)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1h-spiro[isoquinoline-4,3'-pyrrolidin]-2(3h)-yl]-n-methylcyclopropane-1-carboxamide
CC(=O)N[C@@H](CCC(O)=O)[P](O)(=O)C[C@@H](CCC(O)=O)C(O)=O	RZV	(2~{s})-2-[[[(1~{r})-1-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-oxidanyl-phosphoryl]methyl]pentanedioic acid
COc1cc(OC)c2N(C)C(=O)C=C(C)c2c1OC	RZW	5,6,8-trimethoxy-1,4-dimethylquinolin-2(1h)-one
COCCCOc1ccnc(C[S@@](=O)c2[nH]c3ccccc3n2)c1C	RZX	2-[(r)-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl]-1h-benzimidazole
C[C@@H](NC(C)=O)[P@@](=O)(C[C@@H](CCC(O)=O)C(O)=O)O[P](O)(O)=O	RZY	(2~{s})-2-[[[(1~{s})-1-acetamidoethyl]-phosphonooxy-phosphoryl]methyl]pentanedioic acid
OB1OCc2ccc(cc12)C(O)=O	RZZ	1-hydroxy-1,3-dihydro-2,1-benzoxaborole-6-carboxylic acid
[S]	S	sulfur atom
NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4)cc1	S00	n-(benzylsulfonyl)-3-cyclohexyl-d-alanyl-n-(4-carbamimidoylbenzyl)-l-prolinamide
Cc1cnc2c(CCc3cc(Cl)ccc3C2=C4CCN(CC4)C(=O)Cc5ccncc5)c1	S01	1-[4-(8-chloro-3-methyl-5,6-dihydro-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-piperidin-1-yl]-2-pyridin-4-yl-ethanone
OCCO[CH]1CC[C@@](CC1)=[CH][CH]=[C@@]2CC[CH](CC2)OCCO[P](O)(O)=O	S02	phosphoric acid mono-[2-(4-{2-[4-(2-hydroxy-ethoxy)-cyclohexylidene]-ethylidene}-cyclohexyloxy)-ethyl] ester
COc1cccc(c1)c2cn(c3ccc(CN4CCC(O)CC4)cc3)c5ncnc(N)c25	S03	1-{4-[4-amino-5-(3-methoxyphenyl)-7h-pyrrolo[2,3-d]pyrimidin-7-yl]benzyl}piperidin-4-ol
NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4	S04	n-(benzylsulfonyl)-3-cyclohexyl-d-alanyl-n-[2-(aminomethyl)-5-chlorobenzyl]-l-prolinamide
O=C(N1CCC(CC1)c2[nH]cnc2)N3CCCc4ccccc34	S05	3,4-dihydroquinolin-1(2h)-yl[4-(1h-imidazol-5-yl)piperidin-1-yl]methanone
OC[C@H]1O[C@@]2(C[C@H](NO2)c3ccc4ccccc4c3)[C@H](O)[C@@H](O)[C@@H]1O	S06	(3s,5r,7r,8s,9s,10r)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
Cc1ccc(OCC(=O)N2CCOCC2)c(C)c1	S07	2-(2,4-dimethylphenoxy)-1-morpholin-4-yl-ethanone
NC(=O)[C@H](NC(=O)c1ccc2[C@H](CC(O)=O)OB(O)c2c1)c3ccccc3	S08	2-(6-(((r)-2-amino-2-oxo-1-phenylethyl)carbamoyl)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid
OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC(=O)Nc4ccccc4)cc3	S09	(1r,2r)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1h-indene-2-carboxylic acid
C[C@@H](NC(=O)Nc1ccccc1)C2CC2	S0A	1-[(1r)-1-cyclopropylethyl]-3-phenylurea
C[C@@H]1CN=C(NCCc2ccccc2)S1	S0B	(5r)-5-methyl-n-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
O=C(CC1CCCC1)Nc2sccn2	S0C	2-cyclopentyl-n-(1,3-thiazol-2-yl)acetamide
Cn1cc(cn1)c2[nH]c3ccccc3n2	S0D	2-(1-methyl-1h-pyrazol-4-yl)-1h-benzimidazole
Nc1sc2cc(ccc2n1)C(F)(F)F	S0E	6-(trifluoromethyl)-1,3-benzothiazol-2-amine
Nc1sc(Cc2ccc(Br)cc2)cn1	S0F	5-(4-bromobenzyl)-1,3-thiazol-2-amine
CN1C(=C(N2CCCCC2)C(=O)NC1=O)N	S0G	6-amino-1-methyl-5-(piperidin-1-yl)pyrimidine-2,4(1h,3h)-dione
C[C@H](O)C[P](O)(O)=O	S0H	(s)-2-hydroxypropylphosphonic acid
O=C1CN(Cc2ccccc2)c3ccccc3N1	S0I	4-benzyl-3,4-dihydroquinoxalin-2(1h)-one
Cc1cc(c(C)n1C[C@H]2CCCO2)c3csc(N)n3	S0J	4-{2,5-dimethyl-1-[(2r)-tetrahydrofuran-2-ylmethyl]-1h-pyrrol-3-yl}-1,3-thiazol-2-amine
O=C(Nc1ccccc1N2CCOCC2)c3cscc3	S0K	n-[2-(morpholin-4-yl)phenyl]thiophene-3-carboxamide
O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)n5cnc(c5)C6CC6	S0L	4-(4-cyclopropyl-1h-imidazol-1-yl)-n-[3-(4-cyclopropyl-4h-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)CCC(=O)c4ccccc4C(O)=O	S0N	o-succinylbenzoyl-n-coenzyme a
CC(C)(Oc1ccccc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N	S0O	~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-phenoxy-propanamide
CC(=O)Nc1ccc(cc1)C#N	S0P	~{n}-(4-cyanophenyl)ethanamide
CN1CCN(CC1=O)C(=O)CNC(=O)c2ccc3[C@H](CC(O)=O)OB(O)c3c2	S0Q	2-(1-hydroxy-6-((2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl)carbamoyl)-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid
CC(C)C[C@H](NC(=O)c1ccccc1)C(O)=O	S0R	(2s)-2-benzamido-4-methyl-pentanoic acid
O[C@H]1C[S](=O)(=O)C[C@@H]1NCc2cccnc2	S0S	(3~{r},4~{r})-1,1-bis(oxidanylidene)-4-(pyridin-3-ylmethylamino)thiolan-3-ol
OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O)Nc4ccccc4)cc3	S0T	(1s,2s)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1h-indene-2-carboxylic acid
CC(C)(Nc1ccccc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N	S0U	~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-phenylazanyl-propanamide
O=C(N1CCOCC1)c2csnn2	S0V	morpholin-4-yl(1,2,3-thiadiazol-4-yl)methanone
OC(=O)CCc1ccc(Cl)cc1	S0W	3-(4-chlorophenyl)propanoic acid
Clc1ccc2CN(CC(=O)NCC3CC3)C[C@]4(CCN(C4=O)c5cncc6ccccc56)c2c1	S0X	2-[(3's)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1h-spiro[isoquinoline-4,3'-pyrrolidin]-2(3h)-yl]-n-(cyclopropylmethyl)acetamide
Cc1ccc2oc(C#C)c(CC(O)=O)c2c1	S0Y	2-(2-ethynyl-5-methyl-1-benzofuran-3-yl)ethanoic acid
COC(=O)[C@H](NC(=O)c1ccc2COB(O)c2c1)c3ccccc3	S0Z	methyl (r)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamido)-2-phenylacetate
CCOC(=O)NCCCNC(=O)OCC	S10	diethyl propane-1,3-diylbiscarbamate
CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc3cc(Cl)cc(Cl)c3	S11	5-(3,5-dichlorophenyl)thio-4-isopropyl-1-(pyridin-4-yl-methyl)-1h-imidazol-2-yl-methyl carbamate
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CO[P](O)(=O)OC[C@H](N)C(O)=O	S12	o-[(s)-hydroxy{[(2s)-2-hydroxy-3-(octadec-9-enoyloxy)propyl]oxy}phosphoryl]-l-serine
Cc1ccc(cc1)[C@@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O	S13	(3s,5r,7r,8s,9s,10r)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)c2ccc(cc2)c3ccc4ncnn4c3	S14	6-(4-{(1s,2s)-2-amino-1-[(dimethylamino)carbonyl]-3-[(3s)-3-fluoropyrrolidin-1-yl]-3-oxopropyl}phenyl)-1h-[1,2,4]triazolo[1,5-a]pyridin-4-ium
OC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1	S16	3-{[(4-chlorophenyl)carbamoyl]amino}benzoic acid
COC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CCCCCCC(=O)NO	S17	methyl 4-bromo-n-[8-(hydroxyamino)-8-oxooctanoyl]-l-phenylalaninate
[Cu]N=[N+]=[NH-].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4	S18	[n-(3-{bis[2-(pyridin-2-yl-kappan)ethyl]amino-kappan}ethyl)-5-(2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl)pentanamide](azido)copper
Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1	S19	2-{[(3r,4r)-3-aminotetrahydro-2h-pyran-4-yl]amino}-4-[(4-methylphenyl)amino]pyrimidine-5-carboxamide
CO[C@H]1CCCC[C@H](OC(=O)[C@@H](C)[C@@]2(O)O[C@@H]([C@@H](C)\C=C\[C@H]1OC)[C@@H](C)[C@H](O)[C@H]2OC)c3ccccc3	S1A	soraphen a
CN1CCN(C(=O)c2ccc3COB(O)c3c2)C(C)(C)C1=O	S1B	4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one
CC(=O)Nc1ccc(cc1)c2cccc(c2)C(O)=O	S1C	3-(4-acetamidophenyl)benzoic acid
OC(=O)c1cccc(c1)c2ccc(F)cc2	S1D	3-(4-fluorophenyl)benzoic acid
OB1OCc2ccc(cc12)C(=O)N(Cc3ccccc3)Cc4ccccc4	S1E	n,n-dibenzyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide
COC(=O)Nc1ccc(cc1)C(=O)N[C@H]2[C@H](Cc3ccccc23)C(O)=O	S1F	(1s,2s)-1-{4-[(methoxycarbonyl)amino]benzamido}-2,3-dihydro-1h-indene-2-carboxylic acid
OC(=O)c1ccc(NCc2ccccc2)cc1	S1G	4-[(phenylmethyl)amino]benzoic acid
CCCCCCCCCCCCCCCC[S](=O)(=O)OC[C@H](N)C(O)=O	S1H	1-hexadecanosulfonyl-o-l-serine
NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCC(F)(F)CC3)Oc4ccccc4)c2	S1I	~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4,4-bis(fluoranyl)-1-phenoxy-cyclohexane-1-carboxamide
Nc1cc(ccc1NCc2cccnc2)C(O)=O	S1J	3-azanyl-4-(pyridin-3-ylmethylamino)benzoic acid
OB1O[C@@H](CC(O)=O)c2cc(OCc3ccccc3)ccc12	S1K	2-(5-(benzyloxy)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid
Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)Nc5cccc(c5)N6CCOCC6	S1L	(4s)-6-chloro-n-(isoquinolin-4-yl)-2-{2-[3-(morpholin-4-yl)anilino]-2-oxoethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
COC(=O)C[C@@H]1N(CCNC1=O)C(C)=O	S1M	methyl 2-[(2~{s})-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanoate
C\C(CCC=O)=C/CCCC=O	S1N	(~{e})-4-methylnon-4-enedial
OCc1cn(nn1)[C@H]2CCCN(C2)c3ncnc4[nH]ccc34	S1O	{1-[(3s)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1h-1,2,3-triazol-4-yl}methanol
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[P](O)(O)=O	S1P	(2s,3r,4e)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
COc1cc(O)ccc1\C=C2/N=C(/C=C/c3ccncc3)N(C)C2=O	S1Q	(5~{z})-5-[(2-methoxy-4-oxidanyl-phenyl)methylidene]-3-methyl-2-[(~{e})-2-pyridin-4-ylethenyl]imidazol-4-one
NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCOCC3)Oc4ccccc4)c2	S1R	~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-phenoxy-oxane-4-carboxamide
NC(=O)C[C@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(O)=O)[C@H](\C=C\C[C@H](CNC1=O)Cc3cccc4ccccc34)c5ccc(cc5)C(C(O)=O)C(O)=O	S1S	2-(4-((9s,10s,14s,z)-18-(2-amino-2-oxoethyl)-9-(carboxymethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl)phenyl)malonic acid
C[C@H](O)c1sc(CCO[P@@](O)(=O)O[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N	S1T	2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1s)-1-hydroxyethyl]-3-methyl-2-thienyl}ethyl trihydrogen diphosphate
CCN1CCN(CC1)c2ccc(NC(=O)CN3C[C@@H](C(=O)Nc4cncc5ccccc45)c6cc(Cl)ccc6C3)cc2	S1U	(4s)-6-chloro-2-{2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl}-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CC(=O)N1CCC(CC1)C#N	S1V	1-ethanoylpiperidine-4-carbonitrile
CN(C)c1cccc(Oc2cnc(Nc3cccc(O)c3)nc2)c1	S1W	3-[[5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl]amino]phenol
OC(=O)[C@H]1Cc2ccccc2[C@H]1NC(=O)c3ccc(NC(=O)C4CC4)cc3	S1X	(1s,2s)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1h-indene-2-carboxylic acid
NCCN1CCC[C@@H](CC1)NC(=O)N2CC[C@@H](N[S](O)(=O)=O)[C@H]2C=O	S1Y	[(2s,3r)-1-{[(4s)-1-(2-aminoethyl)azepan-4-yl]carbamoyl}-2-formylpyrrolidin-3-yl]sulfamic acid
CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc4n[nH]cc4c3	S1Z	(2~{r})-2-[[3-(2~{h}-indazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
Cc1cc(N)nc(CCc2cccc(c2)[C@@H](O)Cc3cc(C)cc(N)n3)c1	S20	(1s)-2-(6-amino-4-methylpyridin-2-yl)-1-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethanol
[O-][N+](=O)c1ccc(cc1)C(=O)CC(=O)C(F)(F)F	S21	4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
COc1cc(ccc1Nc2cc(Nc3ccccc3[S](=O)(=O)C(C)C)c4cc[nH]c4n2)N5CCC(O)CC5	S22	1-(4-(4-(2-(isopropylsulfonyl)phenylamino)-1h-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol
C[C@H](N)[P@@](O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(O)=O	S23	n-{(2s)-3-[(1r)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-l-phenylalanine
OC(=O)Sc1ccc(O)cc1O	S24	s-(2,4-dihydroxyphenyl) hydrogen thiocarbonate
NCCNC(=O)c1cncc(c1)c2sc(Nc3cc(ccn3)N4CCOCC4)nc2	S25	n-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide
CCOC(=O)C1=C(O)C(=O)N([C@@H]1c2sccc2)c3sc4cc(Cl)ccc4n3	S26	ethyl (2~{s})-1-(6-chloranyl-1,3-benzothiazol-2-yl)-4-oxidanyl-5-oxidanylidene-2-thiophen-2-yl-2~{h}-pyrrole-3-carboxylate
CC(C)C[C@@H](N(Cc1ccccc1)[P@](C)(=O)c2ccccc2)C(=O)NO	S27	n-[[2-methyl-4-hydroxycarbamoyl]but-4-yl-n]-benzyl-p-[phenyl]-p-[methyl]phosphinamid
NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3)cc1	S28	n-(benzylsulfonyl)glycyl-n-(4-carbamimidoylbenzyl)-l-prolinamide
C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N	S29	n-(benzylsulfonyl)-d-alanyl-n-(4-carbamimidoylbenzyl)-l-prolinamide
CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@@H]3C=C[C@]4([C@@H]3c5cc6ccccc6cc25)C(=O)C=Cc7ccc(OC)cc47	S2A	(1r,3a's,10's,10a'r)-7-methoxy-2-oxo-10',10a'-dihydro-2h,3a'h-spiro[naphthalene-1,3'-pentaleno[1,2-b]naphthalen]-10'-yl 2,6-dideoxy-2-(methylamino)-alpha-d-galactopyranoside
O[B-]1(O)OC(=O)c2cc(/C=C/c3ccc4c(c3)C(=O)O[B-]4(O)O)ccc12	S2B	3-[(~{e})-2-[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]ethenyl]-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
N[C@@H](CSCC[B-](O)(O)O)C(O)=O	S2C	s-2-(boronoethyl)-l-cysteine
C[C@@H](NC(=O)c1ccccc1)C(O)=O	S2D	n-benzoyl-d-alanine
NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCOCC3)Oc4ccc(Cl)cc4)c2	S2E	~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylphenoxy)oxane-4-carboxamide
O[C@H]1C[C@@H](O)[C@H](/C=C/C(F)(F)COc2ccccc2)[C@H]1C\C=C/CCCC(O)=O	S2F	(~{z})-7-[(1~{r},2~{r},3~{r},5~{s})-2-[(~{e})-3,3-bis(fluoranyl)-4-phenoxy-but-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid
O[C@@H](CCC(O)=O)C(O)=O	S2G	(2s)-2-hydroxypentanedioic acid
SS	S2H	hydrogen disulfide
OCCCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc4CC3	S2I	3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propan-1-ol
CCNC(=O)N1CCNC(=O)[C@H]1CC(=O)OC	S2J	methyl 2-[(2~{r})-1-(ethylcarbamoyl)-3-oxidanylidene-piperazin-2-yl]ethanoate
N[C@@H](CCC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)C(O)=O	S2K	(2~{s},6~{s})-2-azanyl-6-[[(4~{r})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]heptanedioic acid
Oc1ccc(\C=C\c2cc(O)cc(O)c2)c(Cl)c1	S2L	5-[(e)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol
COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=S	S2M	2'-o-[2-(methoxy)ethyl]-2-thiothymidine-5'-monophosphate
CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)OC	S2N	s-[2-({n-[(2r)-2-hydroxy-4-{[(s)-hydroxy(methoxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] (3r)-3-hydroxydodecanethioate
N[S](=O)(=O)c1ccc(CCO)cc1	S2O	4-(2-hydroxyethyl)benzenesulfonamide
N[C@@H](Cc1nsnc1O)C(O)=O	S2P	(2s)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-yl)propanoic acid
CC(C)c1noc2ncc(cc12)C(=O)N[C@H](C)c3cccc(c3)[S](N)(=O)=O	S2Q	3-propan-2-yl-~{n}-[(1~{r})-1-(3-sulfamoylphenyl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
OC(=O)[C@@H]1Cc2ccccc2[C@@H]1NC(=O)c3ccc(NC(=O)C4CC4)cc3	S2R	(1r,2r)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1h-indene-2-carboxylic acid
C[S](=O)(=O)Nc1ccc(cc1)C(N)=O	S2S	4-(methylsulfonylamino)benzamide
CC(=O)O[C@H](C(O)=O)c1ccccc1Cl	S2T	(2s)-(acetyloxy)(2-chlorophenyl)ethanoic acid
COc1ccc(OC(C)(C)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N)cc1	S2U	~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-methoxyphenoxy)-2-methyl-propanamide
CN1CCC(CC1)OC(=O)c2cccc(F)c2	S2V	(1-methylpiperidin-4-yl) 3-fluoranylbenzoate
C[C@@H](Nc1nc(C)nc2ccccc12)c3cc(N)cc(c3)C(F)(F)F	S2W	~{n}-[(1~{r})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-quinazolin-4-amine
CC(=O)Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O	S2X	2-(5-acetamido-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
COc1ccc(NCc2ccc(F)cc2)cc1	S2Y	~{n}-[(4-fluorophenyl)methyl]-4-methoxy-aniline
COc1cc2nc(C)nc(N[C@H](C)c3ccccc3)c2cc1OC	S2Z	6,7-dimethoxy-2-methyl-~{n}-[(1~{r})-1-phenylethyl]quinazolin-4-amine
Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(C#CCO)c5c(N)ncnc45	S30	2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3h)-one
O.[Cu]N=[N+]=[NH-].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN(CCc3ccccn3)CCc4ccccn4	S31	[n-(3-{bis[2-(pyridin-2-yl-kappan)ethyl]amino-kappan}propyl)-5-(2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl)pentanamide](azido)(hydroxy)copper
O.[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN(CCc3ccccn3)CCc4ccccn4	S32	[n-(3-{bis[2-(pyridin-2-yl-kappan)ethyl]amino-kappan}propyl)-5-(2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl)pentanamide](hydroxy)copper
COc1ccc(cc1Cl)[S](=O)(=O)N[C@@H](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[C@H]3C(=O)NCc4cc(Cl)ccc4CN	S33	(2s)-n-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2s)-2-[(3-chloranyl-4-methoxy-phenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxamide
O=C(CC#N)NCc1ccncc1	S34	2-cyano-~{n}-(pyridin-4-ylmethyl)ethanamide
Cc1ccccc1[C@H](CC(O)=O)NC(=O)c2cc(OC[C@H](O)C(C)(C)C)n(n2)c3ccccc3F	S35	(3s)-3-({[1-(2-fluorophenyl)-5-{[(2r)-2-hydroxy-3,3-dimethylbutyl]oxy}-1h-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid
CC(C)c1cc(c(O)cc1O)C(=O)N2CCc3ccccc3C2	S36	3,4-dihydroisoquinolin-2(1h)-yl[2,4-dihydroxy-5-(propan-2-yl)phenyl]methanone
CC(=O)N[C@@H](CC[P](O)(=O)C[C@@H](CCC(O)=O)C(O)=O)C(O)=O	S37	(2~{s})-2-[[[(3~{s})-3-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-oxidanyl-phosphoryl]methyl]pentanedioic acid
O=C(N[C@H]1C[C@@H]1c2ccccc2)c3ccc(cc3)C#N	S38	4-cyano-n-[(1s,2r)-2-phenylcyclopropyl]benzamide
Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)Nc5ccc6scnc6c5	S39	(4s)-2-{2-[(1,3-benzothiazol-5-yl)amino]-2-oxoethyl}-6-chloro-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CC(=O)N[C@H](CC[P@@](=O)(C[C@@H](CCC(O)=O)C(O)=O)O[P](O)(O)=O)C(O)=O	S3A	(2~{s})-2-[[[(3~{r})-3-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-phosphonooxy-phosphoryl]methyl]pentanedioic acid
CCC(=O)Oc1c(C)cccc1C(O)=O	S3B	3-methyl-2-(propanoyloxy)benzoic acid
OC(=O)\C(S)=C\c1c(Cl)ccc(Cl)c1Cl	S3C	(2z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid
OC(=O)C[C@H]1CN(CCO1)c2ncnc3[nH]ccc23	S3E	[(2s)-4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid
O|[Fe]|1S|2[Fe]S[Fe]|2S|1[Fe]	S3F	oxidized [fe4-s3] cluster
CC(C)C[C@H](CNC(=O)c1ccncc1)Cc2ccc3OCOc3c2C(O)=O	S3G	5-[(2s)-4-methyl-2-[(pyridin-4-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid
SSS	S3H	trisulfane
CC(=O)c1ccc(OC(C)(C)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N)cc1	S3I	~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-ethanoylphenoxy)-2-methyl-propanamide
OC(=O)CN1CCC(CC1)c2ccccc2	S3J	2-(4-phenylpiperidin-1-yl)ethanoic acid
Cn1nc(CO)cc1c2ccccc2	S3M	(1-methyl-5-phenyl-pyrazol-3-yl)methanol
FC(F)(F)c1ccc(cc1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3	S3N	7-[(3s,4r)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3h-quinazolin-4-one
CC(=O)Nc1cc2NCCCc2c(n1)c3cccc(C)c3C	S3O	n-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]acetamide
O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O	S3P	shikimate-3-phosphate
COc1cc2nc(C)nc(N[C@H](C)c3cccc(c3)C(F)(F)F)c2cc1OC	S3Q	6,7-dimethoxy-2-methyl-~{n}-[(1~{r})-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
Cc1nnc(CNc2nc(Cl)cnc2N)n1C3CC3	S3R	5-chloro-n~3~-[(4-cyclopropyl-5-methyl-4h-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine
CCOC(=O)Cc1ccncc1	S3S	ethyl 2-pyridin-4-ylethanoate
COc1cc2nc(C)nc(N[C@H](C)c3cccc(N)c3)c2cc1OC	S3T	~{n}-[(1~{r})-1-(3-aminophenyl)ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCCCC3)Oc4ccccc4)c2	S3U	~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-phenoxy-cyclohexane-1-carboxamide
OC(=O)c1ccncc1	S3V	pyridine-4-carboxylic acid
CO[C@H]1O[C@H](Cn2cc(CNC(=O)CCC(=O)N[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)[C@@H](O)[C@H](O)[C@H]1O	S3W	n-[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]-n'-[(1-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-methoxytetrahydro-2h-pyran-2-yl]methyl}-1h-1,2,3-triazol-4-yl)methyl]butanediamide
C[C@H](NC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1)c5ccc(cc5)[N+]([O-])=O	S3X	(4s)-6-chloro-n-(isoquinolin-4-yl)-2-(2-{[(1s)-1-(4-nitrophenyl)ethyl]amino}-2-oxoethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OC[C@H]1CN(NN1)c2ccc(Cl)cc2	S3Y	[(4s)-1-(4-chlorophenyl)-1,2,3-triazolidin-4-yl]methanol
COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(c3)C(F)(F)F)c2cc1OC	S3Z	~{n}-[(1~{r})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
Cc1ccc(cc1N[S](=O)(=O)c2ccc(cc2)C3CC3)C(=O)NCc4cccnc4	S40	3-[(4-cyclopropylphenyl)sulfonylamino]-4-methyl-n-(pyridin-3-ylmethyl)benzamide
CN(C)C(=O)c1ncc(Oc2cc(cc3oc(C)cc23)C(=O)Nc4cnc(C)cn4)cn1	S41	n,n-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide
Cc1cc(N)nc(CCc2cccc(c2)[C@H](CN)Cc3cc(C)cc(N)n3)c1	S42	6-[(2r)-3-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}propyl]-4-methylpyridin-2-amine
CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCCCCCCCCCCCNC1=O	S43	(4~{s},5~{s},9~{s})-5-oxidanyl-4-(phenylmethyl)-9-propan-2-yl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione
CCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34CC5CC(CC(C5)C3)C4	S44	(2s)-2-(4-propoxy-3-{[({4-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic acid
Clc1ccc(cc1)c2noc(n2)[C@@H]3CCCNC3	S45	(3r)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine
CN1CCN(CC1)C(=O)c2ccc(O)cc2	S46	(4-hydroxyphenyl)(4-methylpiperazin-1-yl)methanone
O=C(Cc1cccc2ccccc12)O[C@H]3CNC[C@@H]3OC(=O)Cc4cccc5ccccc45	S47	(3s,4s)-pyrrolidine-3,4-diyl bis(naphthalen-1-ylacetate)
COC(=O)CN([C@@H]1CN(Cc2cncn2C)c3ccc(cc3C1)c4ccccc4)[S](=O)(=O)c5cn(C)cn5	S48	methyl n-{(3s)-1-[(1-methyl-1h-imidazol-5-yl)methyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-yl}-n-[(1-methyl-1h-imidazol-4-yl)sulfonyl]glycinate
NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N[S](=O)(=O)Cc4ccccc4)cc1	S49	(2s)-n-[(4-carbamimidoylphenyl)methyl]-1-[(2r)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)S3	S4A	2'-deoxy-4'-thioadenosine 5'-(dihydrogen phosphate)
OB(O)c1ccc(\C=C\c2cc(O)cc(O)c2)cc1	S4B	{4-[(e)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid
NC1=NC(=O)N(C=C1)[C@@H]2S[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	S4C	4'-thio-4'-deoxy-cytosine-5'-monophosphate
C[C@H]1CC[C@H](C1)NCc2ccc3OCOc3c2	S4D	(1r,3s)-n-[(2h-1,3-benzodioxol-5-yl)methyl]-3-methylcyclopentan-1-amine
COc1cc2ncnc(Nc3cnc(OCCC4CC4)nc3)c2cc1OCC5CCNCC5	S4E	n-(2-(2-cyclopropylethoxy)pyrimidin-5-yl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine
Nc1ncnc(N2CCC[C@H](CCC(O)=O)C2)c1Cl	S4F	3-[(3r)-1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]propanoic acid
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)S3	S4G	2'-deoxy-4'-thioguanosine 5'-(dihydrogen phosphate)
S[S](S)=S	S4H	trithiosulfurous acid
OC1=C(O)C(=O)N(C1)Cc2ccc(Cl)cc2	S4I	1-[(4-chlorophenyl)methyl]-3,4-dihydroxy-1,5-dihydro-2h-pyrrol-2-one
CN1N(C(=O)C(=C1C)C(=O)Nc2ccc(Oc3ccnc4[nH]cc(c5ccccc5)c34)c(F)c2)c6ccc(F)cc6	S4K	1-(4-fluorophenyl)-n-[3-fluoro-4-[(3-phenyl-1h-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
O[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc3ccccc3)[S](O)(=O)=O	S4L	(1s,2s)-2-({n-[(benzyloxy)carbonyl]-3-cyclohexyl-l-alanyl}amino)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
C[SH](CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	S4M	5'-[(s)-(3-aminopropyl)(methyl)-lambda~4~-sulfanyl]-5'-deoxyadenosine
C[C@@H]1CN(CCN1)c2cnc(Nc3cc(F)c(OCC4CC4)c(F)c3)nc2NC5CCOCC5	S4N	(r)-n2-(4-(cyclopropylmethoxy)-3,5-difluorophenyl)-5-(3-methylpiperazin-1-yl)-n4-(tetrahydro-2h-pyran-4-yl)pyrimidine-2,4-diamine
Cn1nc(O)c2CCN(Cc12)C(=O)C3=CC(=CC(=O)O3)O	S4O	4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6h-pyrazolo[3,4-c]pyridine-6-carbonyl)-2h-pyran-2-one
SSSS	S4P	dihydrogen tetrasulfide
CNc1nc(OC2CCCC2)nc3n(Cc4c(F)cccc4F)cnc13	S4Q	2-(cyclopentyloxy)-9-(2,6-difluorobenzyl)-n-methyl-9h-purin-6-amine
Fc1c(ccnc1C(F)(F)F)C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56	S4R	itacitinib
FC(F)(F)c1cc(NC(=O)Nc2ccc(Oc3cc(NC(=O)C4CC4)ncn3)cc2)ccc1CN5CCn6ccnc6C5	S4T	n-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8h)-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=S)NC2=O	S4U	4-thiouridine-5'-phosphate
Nc1ccccc1Nc2ccccn2	S4V	~{n}2-pyridin-2-ylbenzene-1,2-diamine
CN(Cc1ccc2nccn2c1)c3oc(nn3)c4ccc(cc4)c5ccccc5Cl	S4W	5-(2'-chloro-[1,1'-biphenyl]-4-yl)-n-(imidazo[1,2-a]pyridin-6-ylmethyl)-n-methyl-1,3,4-oxadiazol-2-amine
OC12C[C@@H]3C[C@H](C1)CC(C3)(C2)NC(=O)CN4C[C@@H](C(=O)Nc5cncc6ccccc56)c7cc(Cl)ccc7C4	S4X	(4s)-6-chloro-2-(2-{[(1r,3r,5r,7s)-3-hydroxyadamantan-1-yl]amino}-2-oxoethyl)-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
NNC(=O)[C@@H]1CC[C@@H](O1)c2ccc(Cl)cc2	S4Y	(2r,5s)-5-(4-chlorophenyl)oxolane-2-carbohydrazide
CNC(=O)c1sc(nc1C(F)(F)F)N2CC3CC2(CNC(=O)c4c[nH]c5ncc(Cl)cc45)C3	S4Z	2-(1-((5-chloro-1h-pyrrolo[2,3-b]pyridine-3-carboxamido)methyl)-2-azabicyclo[2.1.1]hexan-2-yl)-n-methyl-4-(trifluoromethyl)thiazole-5-carboxamide
Cc1cc(n(n1)C2CCCC2)[S](=O)(=O)Nc3cnc4[nH]ccc4c3	S50	1-cyclopentyl-3-methyl-n-(1h-pyrrolo[2,3-b]pyridin-5-yl)-1h-pyrazole-5-sulfonamide
O=C(N1CCNCC1)c2c(Cc3ccccc3)n(c4ccccc4)c5ccccc25	S51	2-benzyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1h-indole
O=C(N1CCNCC1)c2c(Oc3ccccc3)n(c4ccccc4)c5ccccc25	S52	2-phenoxy-1-phenyl-3-(piperazin-1-ylcarbonyl)-1h-indole
Cc1ccc(F)cc1Oc2n(c3ccccc3)c4c(Cc5ccccc5)nccc4c2C(=O)N6CCNCC6	S53	[7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1h-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone
CC(C)[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N	S54	n-(benzylsulfonyl)-d-valyl-n-(4-carbamimidoylbenzyl)-l-prolinamide
CC[C@@H]1[C@H](C[C@@H]2NCCc3c2[nH]c4ccccc34)C(=CO[C@H]1O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)OC	S55	methyl (2s,3r,4s)-3-ethyl-2-(beta-d-glucopyranosyloxy)-4-[(1s)-2,3,4,9-tetrahydro-1h-beta-carbolin-1-ylmethyl]-3,4-dihydro-2h-pyran-5-carboxylate
COCCn1c(C[C@@H](C#N)C(=O)NC(C)C)c(c2ccc(Oc3ccccc3)cc2)c4c(N)ncnc14	S56	(2s)-3-[4-amino-7-(2-methoxyethyl)-5-(4-phenoxyphenyl)-7h-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-n-(propan-2-yl)propanamide
COc1ccc(OCCCCCCn2ccnc2)c(Cl)c1	S57	1-[6-(2-chloro-4-methyxyphenoxy)-hexyl]-imidazole
N[S](=O)(=O)c1ccc(cc1)n2nc(cc2c3ccc(Br)cc3)C(F)(F)F	S58	1-phenylsulfonamide-3-trifluoromethyl-5-parabromophenylpyrazole
C[C@H](Nc1cc(cc(Nc2cnccn2)n1)c3cnn(C)c3)c4ccc(F)cc4	S59	ilginatinib
OC(=O)CCc1ccc(cc1)c2ccc(O)cc2	S5A	3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
Cc1onc(C)c1c2ccc3c(Nc4ccccc4C(C)(C)C)c(cnc3c2)C(O)=O	S5B	4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid
Cc1cc(N)nc(CCc2cccc(c2)[C@H](N)Cc3cc(C)cc(N)n3)c1	S5D	(r)-6-(2-amino-2-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine
CNC(=O)C[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)c2c(C)noc2c3snnc3C)c4ccc(cc4)C(F)(F)F	S5E	3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-n-((r)-1-(((r)-3-(methylamino)-3-oxo-1-(4-(trifluoromethyl)phenyl)propyl)amino)-1-oxo-4-phenylbutan-2-yl)isoxazole-4-carboxamide
ClC1=CC(=NC(=O)N1)N2C[C@H](Cn3cnnc3)C4(CCC4)C2	S5F	6-chloro-4-{(8s)-8-[(4h-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1h)-one
CN1C(=S)S[C@@H](NO)C1(C)C	S5G	(5~{r})-3,4,4-trimethyl-5-(oxidanylamino)-1,3-thiazolidine-2-thione
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O	S5H	5-alpha-pregnane-3-beta-ol-hemisuccinate
CC[S](=O)(=O)N1CCN(CC1)c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2	S5I	cerdulatinib
COc1ccccc1N2CCN(CC2)CC#N	S5J	2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanenitrile
OB(O)[C@H](Cc1coc2ccccc12)NC(=O)[C@@H]3C[C@H]4CC[C@@H]3O4	S5K	[(1r)-2-(1-benzofuran-3-yl)-1-{[(1s,2r,4r)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid
CC(=O)Nc1ccc(NC(=O)CN2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2)cc1	S5L	(4s)-2-[2-(4-acetamidoanilino)-2-oxoethyl]-6-chloro-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CC(C)(C)c1ccc(cc1)C(=O)NCc2ccc(cc2)c3ncnc4[nH]ccc34	S5M	4-~{tert}-butyl-~{n}-[[4-(7~{h}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CN1C(=O)C=C(C)c2cc(CN[S](=O)(=O)c3ccccc3)ccc12	S5N	n-((1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)methyl)benzenesulfonamide
OC(=O)[C@@H]1C[C@H]2CC[C@@H]1CN(C2)c3ncnc4nc[nH]c34	S5O	(1r,5s,6r)-3-(7h-purin-6-yl)-3-azabicyclo[3.2.2]nonane-6-carboxylic acid
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=CC(=O)NC2=O)S	S5P	6-sulfanyluridine-5'-phosphate
S1[Fe]23[S-]4[Fe]5[S-]2[Fe]67S[Fe]89[S-]%10[Fe]%11[S-]%12[Fe]1%10[C++]368%13[Fe]4(S[Fe]%12%13[S-]9%11)[S-]57	S5Q	fefe cofactor
Cc1ncc(CO[P](O)(O)=O)c(CN[C@](C)(CO)C(O)=O)c1O	S5R	(2~{r})-2-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-propanoic acid
SS[SH](S)S	S5S	2-sulfanyl-2lambda~4~-tetrasulfane
O=[W]12(=O)O[W]345(=O)O[W]678(=O)O[W]9%10(=O)(O3)O[W]%11%12%13(=O)O[W]%14%15(=O)(O6)O[W]%16%17(=O)(O7)O[W]%18(=O)(O1)(O4)O[W]%19(=O)(=O)(O%16)O[W](=O)(=O)(O%14)(O%11)[O]%12%15[Si@](O[W](=O)(=O)(O2)(O9)O%13)([O]58%10)[O]%17%18%19	S5T	monolacunary keggin (sta)
CN(CCCC(O)=O)C(=O)c1ncnc2[nH]ccc12	S5U	4-[methyl(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid
CC(C)c1ccc(C)c(O)c1	S5V	2-methyl-5-propan-2-yl-phenol
COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OCCOc6cccc2c6)c(OC)c5)cc1OC	S5W	macrocyclic safit analogue 55
CCOCCOCCS	S5Y	2-(2-ethoxyethoxy)ethanethiol
OC(=O)c1ccc(cc1CS)c2ccccc2	S5Z	4-phenyl-2-(sulfanylmethyl)benzoic acid
Cc1[nH]c2cc3C(=O)NC(=Nc3cc2n1)N	S60	6-amino-2-methyl-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
Cc1ccccc1[C@H](CC(O)=O)NC(=O)C2=CC(=O)N(N2)c3ccccc3F	S61	(s)-3-{[1-(2-fluoro-phenyl)-5-hydroxy-1h-pyrazole-3-carbonyl]-amino}-3-o-tolyl-propionic acid
O[S](=O)(=O)c1ccc2sc(nc2c1)[S](O)(=O)=O	S62	1,3-benzothiazole-2,5-disulfonic acid
C[C@]1(CCN(C1)C(=O)Cc2c[nH]c3nccc(Cl)c23)C(O)=O	S63	(3r)-1-[(4-chloro-1h-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
COc1ccc(cc1)C2=NCC[C@H]3SCC[C@H]23	S64	(3~{a}~{r},7~{a}~{r})-4-(4-methoxyphenyl)-2,3,3~{a},6,7,7~{a}-hexahydrothieno[3,2-c]pyridine
Cl[C@H]1[C@@H]2O[C@@H]2[C@H]3[C@@H]1[C@@]4(Cl)C(=C(Cl)[C@]3(Cl)C4(Cl)Cl)Cl	S65	heptachlor endo-epoxide
ClC1=C(Cl)[C@]2(Cl)[C@@H]3CO[S@](=O)OC[C@@H]3[C@@]1(Cl)C2(Cl)Cl	S68	endosulfan
COc1cccc(CC(=O)N/N=C/c2c(C)cc(O)cc2O)c1	S69	n'-[(e)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide
OCc1ccc(n2ccnc2)c(Cl)c1	S6B	3-chloranyl-4-imidazol-1-yl-benzaldehyde
OC(=O)C[C@@H]1CCCN(C1)c2ncnc3nc[nH]c23	S6C	[(3s)-1-(7h-purin-6-yl)piperidin-3-yl]acetic acid
C[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)N3C[C@@H]4[C@H](C3)C4CC(O)=O	S6D	2-[(1~{s},5~{r})-3-[2-[(2~{s})-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid
Cl[C@@H]1C[C@@H]2[C@H]([C@@H]1Cl)[C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)Cl)Cl	S6E	(-)cis-chlordane
CC(=O)N[C@@H](Cc1ccccc1Cl)C=O	S6F	~{n}-[(2~{s})-1-(2-chlorophenyl)-3-oxidanylidene-propan-2-yl]ethanamide
NC1=Nc2n(cnc2C(=S)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	S6G	6-thio-2'-deoxyguanosine-5'-monophosphate
Cl[C@H]1C[C@H]2[C@@H]([C@H]1Cl)[C@@]3(Cl)C(=C(Cl)[C@]2(Cl)C3(Cl)Cl)Cl	S6H	(+)cis-chlordane
N[S](=O)(=O)c1ccc(NC(=O)NC2CCCC2)cc1	S6I	4-[(cyclopentylcarbamoyl)amino]benzenesulfonamide
C[C@H]1[C@H](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[C@@H]4C(CO)[C@@H]4C3	S6J	6-[(1~{s},5~{r})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(2~{s},3~{r})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
C[C@H]1CN(C(=O)[C@@]12CN(Cc3ccc(Cl)cc23)[S](=O)(=O)CC4(CC4)C#N)c5cncc6ccccc56	S6K	1-{[(3's,4'r)-6-chloro-1'-(isoquinolin-4-yl)-4'-methyl-2'-oxo-1h-spiro[isoquinoline-4,3'-pyrrolidine]-2(3h)-sulfonyl]methyl}cyclopropane-1-carbonitrile
NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C#N)c3c2)cc1	S6L	2-amino-n-[4-(2-amino-1-benzyl-3-cyano-indol-5-yl)oxyphenyl]acetamide
CC1(C)CC(CC(C)(C)N1O)n2cc(nn2)[C@@H]3[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]3N4C=CC(=O)NC4=O	S6M	[(2~{r},3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
CC1(C)CC[C@@H](CN1C(=O)c2ncnc3[nH]ccc23)C(O)=O	S6N	(3s)-6,6-dimethyl-1-(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid
CN(CCN(C)c1cccc2sc(cc12)C(N)=N)C(=O)C(C)(C)Oc3ccc(Cl)cc3	S6O	~{n}-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)-methyl-amino]ethyl]-2-(4-chloranylphenoxy)-~{n},2-dimethyl-propanamide
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O	S6P	d-sorbitol-6-phosphate
O=[S](=O)(n1ccc2c(OCCNCc3ccccc3)cccc12)c4ccccc4	S6Q	~{n}-(phenylmethyl)-2-[1-(phenylsulfonyl)indol-4-yl]oxy-ethanamine
OC(=O)C1(CCN(CC1)C(=O)c2ccc(cc2)c3cccc(Cl)c3)NC(=O)Cc4ccc(OCc5ccccc5)cc4	S6R	1-[4-(3-chlorophenyl)phenyl]carbonyl-4-[2-(4-phenylmethoxyphenyl)ethanoylamino]piperidine-4-carboxylic acid
C[C@H]1[C@H](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H]4[C@@H](C3)C4CC(O)=O	S6S	2-[(1~{r},5~{s})-3-[5-cyano-6-[(2~{s},3~{r})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid
CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC	S6T	pretilachlor
O=C1OCCN1CCOC(=O)c2ncnc3[nH]ccc23	S6U	2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 7h-pyrrolo[2,3-d]pyrimidine-4-carboxylate
O=C(NCCN1CCCC1=O)Nc2ccccc2	S6V	1-[2-(2-oxidanylidenepyrrolidin-1-yl)ethyl]-3-phenyl-urea
Nc1n(nc(C#N)c1[S@@](=O)C(F)(F)F)c2c(Cl)cc(cc2Cl)C(F)(F)F	S6W	fipronil
CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N	S6X	~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-chloranylphenoxy)-2-methyl-propanamide
CC(C)CC1=NC(=O)NC(=C1)C(O)=O	S6Y	6-(2-methylpropyl)-2-oxidanylidene-5~{h}-pyrimidine-4-carboxylic acid
CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C)c(Cl)cc1Cl	S6Z	oxadiazon
O[C@@H](CO[P](O)(O)=O)C(=O)C[P](O)(O)=O	S70	3-hydroxy-2-oxo-4-phophonoxy-butyl)-phosphonic acid
Cc1cc(N)nc(CCc2cncc(c2)[C@H](CN)Cc3cc(C)cc(N)n3)c1	S71	(r)-6-(3-amino-2-(5-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)propyl)-4-methylpyridin-2-amine
CNC(=O)CN(Cc1ccc(F)cc1)C(=O)C[C@H]2CC[C@H](CC2)NC(=O)c3nnn(Cc4ccccc4)c3C	S72	1-benzyl-n-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1h-1,2,3-triazole-4-carboxamide
OCc1ccc(N[C@H]2CCN(C2)Cc3ccc(OC(F)(F)F)cc3)cc1[N+]([O-])=O	S73	(2-nitro-4-{[(3s)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol
OC(=O)CCc1ccc(O[C@H]2CCN(CC2)C(=O)N[C@@H]3[C@H]([C@H]3c4ccccc4)c5ccccc5)cc1	S74	3-{4-[(1-{[(1s,2r,3s)-2,3-diphenylcyclopropyl]carbamoyl}piperidin-4-yl)oxy]phenyl}propanoic acid
CNC1=CC(=O)NC(=O)N1	S76	6-(methylamino)-1h-pyrimidine-2,4-dione
Cn1cnnc1C2CCN(CC2)c3ncccc3c4ccc(F)nc4	S77	2-fluoranyl-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridin-3-yl]pyridine
CC(C)(C)OC(=O)N1CCC[C@H](C[NH2+]CCOc2cccc3n(Cc4ccccc4)ccc23)C1	S78	2-((1-benzyl-1h-indol-4-yl)oxy)-n-((1-(tert-butoxycarbonyl)piperidin-3-yl)methyl)ethan-1-aminium
NC1=Nc2cc3[nH]c(NCc4cccc5ccccc45)nc3cc2C(=O)N1	S79	6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
FC(F)(F)CC(=O)N1CCNCC1	S7A	3,3,3-tris(fluoranyl)-1-piperazin-1-yl-propan-1-one
Cc1cccc(C(O)=O)c1OC(=O)C2CC2	S7B	2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid
CC[C@H]1CN(C(=O)[C@@]12CN(Cc3ccc(Cl)cc23)[S](=O)(=O)CC4(CC4)C#N)c5cncc6ccccc56	S7C	1-{[(3's,4'r)-6-chloro-4'-ethyl-1'-(isoquinolin-4-yl)-2'-oxo-1h-spiro[isoquinoline-4,3'-pyrrolidine]-2(3h)-sulfonyl]methyl}cyclopropane-1-carbonitrile
C[C@H]1CN(CCO1)C(=O)Cn2cccn2	S7D	1-[(2~{s})-2-methylmorpholin-4-yl]-2-pyrazol-1-yl-ethanone
Cn1cc(N)cc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(n3)C(=O)Nc4cn(C)c(n4)C(=O)NCC[C@H](N)C=O	S7E	4-[[4-[(4-azanyl-1-methyl-pyrrol-2-yl)carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-~{n}-[2-[[(3~{s})-3-azanyl-4-oxidanylidene-butyl]carbamoyl]-1-methyl-imidazol-4-yl]-1-methyl-imidazole-2-carboxamide
Cc1cc(cnc1N)[S](=O)(=O)N2CCC[C@@H](C2)C(N)=O	S7F	(3s)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide
CC(=O)N[C@H]1CNc2ccccc2C1	S7G	~{n}-[(3~{r})-1,2,3,4-tetrahydroquinolin-3-yl]ethanamide
C[C@@H](O)CN1C(=O)N(C[C@H]2CO2)C(=O)N(C[C@@H]3CO3)C1=O	S7H	1-[(2~{r})-2-oxidanylpropyl]-3-[[(2~{r})-oxiran-2-yl]methyl]-5-[[(2~{s})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCCC3)Oc4ccc(Cl)cc4)c2	S7I	~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclopentane-1-carboxamide
NC(=O)c1cnc(nc1)C(F)(F)F	S7J	2-(trifluoromethyl)pyrimidine-5-carboxamide
Cc1ccnc(CCc2cccc(c2)[C@@H](N)Cc3cc(C)cc(N)n3)c1	S7K	(s)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine
C(c1ccccc1)[n+]2ccc(cc2)c3cc[n+](Cc4ccccc4)cc3	S7L	1-(phenylmethyl)-4-[1-(phenylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium
CC[S@@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	S7M	[(3s)-3-amino-3-carboxypropyl]{[(2s,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}ethyls ulfonium
CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(C)=O	S7N	(phenylmethyl) ~{n}-[(2~{r})-3-methyl-1-[[(2~{s})-1-[[(3~{s})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate
CN(CC(O)=O)C(=O)c1ccc2NNC(=O)[n+]2c1	S7O	2-[methyl-[(9-oxidanylidene-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl)carbonyl]amino]ethanoic acid
OC[C@@]1(O)O[C@H]([C@H](O)CO[P](O)(O)=O)[C@@H](O)[C@@H]1O	S7P	1-c-(hydroxymethyl)-6-o-phosphono-beta-d-altrofuranose
CSCC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)=O	S7Q	(phenylmethyl) ~{n}-[(2~{s})-3-methyl-1-[[(2~{r})-1-[[(3~{r})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate
NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCNCC3)Nc4ccc(Cl)cc4)c2	S7R	~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-[(4-chlorophenyl)amino]piperidine-4-carboxamide
CCCC(=O)Nc1nnn(CC)n1	S7S	~{n}-(2-ethyl-1,2,3,4-tetrazol-5-yl)butanamide
CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cccc(CCC(=O)NO)c2	S7T	4-acetyl-3-ethyl-n-(3-(3-(hydroxyamino)-3-oxopropyl)phenyl)-5-methyl-1h-pyrrole-2-carboxamide
Clc1ccc2CN(C[C@]3(CCCN(C3=O)c4cncc5ccccc45)c2c1)[S](=O)(=O)CC6(CC6)C#N	S7U	1-{[(3's)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1h-spiro[isoquinoline-4,3'-piperidine]-2(3h)-sulfonyl]methyl}cyclopropane-1-carbonitrile
OC[C@H]1CN(CCO1)Cc2ccccc2	S7V	[(2~{r})-4-(phenylmethyl)morpholin-2-yl]methanol
FC1=CN([C@H]2CCCO2)C(=O)NC1=O	S7W	tegafur
NC(=O)c1nn(CC(=O)N2CCC[C@H]2C(=O)NCc3cccc(Cl)c3F)c4ccccc14	S7X	1-{2-[(2s)-2-{[(3-chloro-2-fluorophenyl)methyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}-1h-indazole-3-carboxamide
Cn1c2CCN(Cc3[nH]cnc3C)C(=O)c2c4ccccc14	S7Y	alosetron
OC(=O)c1cc(F)c(N=Nc2c(F)cc(cc2F)C(O)=O)c(F)c1	S7Z	(e)-(4-((2,6-difluoro-4-(hydroxymethyl)phenyl)diazenyl)-2,6-difluorophenyl)methanol
COCCN1CCCC[C@H](NC(=O)[C@H](CC(C)C)[C@H](CCCO)C(=O)NO)C1=O	S80	n1-hydroxy-2-(3-hydroxy-propyl)-3-isobutyl-n4-[1-(2-methoxy-ethyl)-2-oxo-azepan-3-yl]-succinamide
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1F	S81	(1r,2r,3s,4r,6s)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-d-glucopyranoside
CC(C)c1noc(n1)[C@H]2CCN(CC2)C(=O)N[C@H]3C[C@@H]3c4ccccc4	S82	4-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-n-[(1s,2r)-2-phenylcyclopropyl]piperidine-1-carboxamide
CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C(F)(F)F	S84	n1-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)-5-(trifluoromethyl)phenyl)-n1,n2-dimethylethane-1,2-diamine
CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1	S85	n1-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)-5-fluorophenyl)-n1,n2-dimethylethane-1,2-diamine
NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCC(F)(F)CC3)Oc4ccc(Cl)cc4)c2	S86	~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexane-1-carboxamide
Cn1c2CC[C@H](Cn3ccnc3C)C(=O)c2c4ccccc14	S87	ondansetron
C[C@@H](N1CC[C@H](CC1)C(=O)NCc2cccc(F)c2)c3cccc4ccccc34	S88	n-[(3-fluorophenyl)methyl]-1-[(1r)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3ccccc3	S89	n-[(2s)-1-hydroxy-3-phenylpropan-2-yl]-nalpha-[(2e)-3-phenylprop-2-enoyl]-l-phenylalaninamide
OC(=O)CN1C(=O)c2ccccc2[S]1(=O)=O	S8A	(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetic acid
CC(C)NC(=O)c1ccc(cn1)C#Cc2ccncc2	S8B	~{n}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide
CCNC(=O)CN1C[C@@H](C)OC[C@@H]1C	S8D	2-[(2~{r},5~{s})-2,5-dimethylmorpholin-4-yl]-~{n}-ethyl-ethanamide
CCN[P@](=O)(NCCBr)OCc1cnc(n1C)[N+]([O-])=O	S8E	(1-methyl-2-nitro-1h-imidazol-5-yl)methyl (r)-n-(2-bromoethyl)-n'-ethylphosphorodiamidate
Fc1cccc(CCCNCc2ccnc(n2)n3ccnc3)c1	S8F	3-(3-fluorophenyl)-n-{[2-(1h-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine
N[C@@H]1CCCN(C1)C(=O)CCC(F)(F)F	S8G	1-[(3~{r})-3-azanylpiperidin-1-yl]-4,4,4-tris(fluoranyl)butan-1-one
CC(C)OC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@H](N)C(O)=O	S8H	(2~{s})-2-azanyl-5-oxidanylidene-5-[[(2~{s})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid
CC[n+]1ccc(cc1)c2cc[n+](CC)cc2	S8I	1-ethyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium
CCOc1cccc(c1)C(=O)Nc2nnn(C)n2	S8J	3-ethoxy-~{n}-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
CC(C)(C)OC(=O)N1CCC[C@@H](CNCCOc2cccc3n(ccc23)[S](=O)(=O)c4ccccc4)C1	S8K	~{tert}-butyl (3~{s})-3-[[2-[1-(phenylsulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cccc2C=O	S8L	1-{5-o-[(s)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-d-ribofuranosyl}-1h-pyrrole-2-carbaldehyde
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4[nH]nnn4	S8M	(2~{r},3~{r},4~{s},5~{s})-2-(6-aminopurin-9-yl)-5-[[(3~{s})-3-azanyl-3-(1~{h}-1,2,3,4-tetrazol-5-yl)propyl]sulfanylmethyl]oxolane-3,4-diol
COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@H](NC(=O)C(C)(C)N(C)C(=O)COc4cccc2c4)C5CCCCC5)cc1OC	S8N	(2~{r},5~{s},12~{r})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCCCC3)Oc4ccc(Cl)cc4)c2	S8O	~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclohexane-1-carboxamide
Cc1snc(c1)C(=O)NC[C@@H]2CCCO2	S8P	5-methyl-~{n}-[[(2~{s})-oxolan-2-yl]methyl]-1,2-thiazole-3-carboxamide
COc1ccc(cc1OC2CCCC2)\C(C)=N/OCC(=O)N3C[C@H](C)O[C@@H](C)C3	S8Q	2-[(~{z})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-[(2~{s},6~{s})-2,6-dimethylmorpholin-4-yl]ethanone
Nc1nc(O)c2N(C=O)[C@H](CNc3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)CNc2n1	S8R	n-[4-({[(6r)-2-amino-5-formyl-4-hydroxy-5,6,7,8-tetrahydropteridin-6-yl]methyl}amino)benzoyl]-l-gamma-glutamyl-l-glutamic acid
CC(C)c1ccc2Sc3cc(F)ccc3CCc2c1	S8T	9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cccc2C=O	S8U	1-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-1h-pyrrole-2-carbaldehyde
C1C[C@@H](CNC2CC2)CO1	S8V	~{n}-[[(3~{s})-oxolan-3-yl]methyl]cyclopropanamine
CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[C@@H]5C[C@H]5CN	S8W	~{n}-[2-[(1~{r},2~{r})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
Cc1ccc(C)n1n2c(S)nnc2Cc3ccccc3	S8X	5-benzyl-4-(2,5-dimethyl-1h-pyrrol-1-yl)-4h-1,2,4-triazole-3-thiol
CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[C@@H](C(=O)NC(C)(C)C)c3ccccc3	S8Y	5-[[[(1r)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
COCC#Cc1cccc(c1)[C@]2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(OC(F)F)cc4	S8Z	(8r)-8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-methoxyprop-1-yn-1-yl)phenyl]-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
CNCCN(C1CC1)c2cc(F)cc(CCc3cc(C)cc(N)n3)c2	S90	n1-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)-5-fluorophenyl)-n1-cyclopropyl-n2-methylethane-1,2-diamine
Cc1cccc(Nc2nc(Nc3ccc(CC(O)=O)cc3)ncc2C(N)=O)c1	S91	[4-({5-(aminocarbonyl)-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid
O=C1NC=C(C=C1)c2n(CCN3CCCCC3)nnc2c4cc(NC5CC5)n6ncc(C#N)c6n4	S92	7-(cyclopropylamino)-5-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1h-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CC(C)(C)NC(=O)N1CCn2nc(c3ccc(F)c(Cl)c3)c(C(N)=O)c2C1	S93	~{n}5-~{tert}-butyl-2-(3-chloranyl-4-fluoranyl-phenyl)-6,7-dihydro-4~{h}-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
O=C(N[C@H]1C[C@@H]1c2ccccc2)N3CC[C@@H](CC3)Oc4ccccc4	S94	4-phenoxy-n-[(1s,2r)-2-phenylcyclopropyl]piperidine-1-carboxamide
O[S](=O)(=O)c1cccc2cnccc12	S95	isoquinoline-5-sulfonic acid
O[C@@H]1[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]([C@@H]1O)n2cnc3c(ccnc23)c4sccc4	S96	(7p)-3-{5-o-[(r)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-d-ribofuranosyl}-7-(thiophen-2-yl)-3h-imidazo[4,5-b]pyridine
Cc1cc(N)nc(CCc2cc(CN)cc(CCc3ccc4cc[nH]c4n3)c2)c1	S97	6-(2-{3-(aminomethyl)-5-[2-(1h-pyrrolo[2,3-b]pyridin-6-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
NC1=Nc2cc3nc(NCc4sccc4)[nH]c3cc2C(=O)N1	S98	6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
OC(O)(CCCCCCc1ccccc1)c2occ(n2)c3ccccn3	S99	7-phenyl-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol
CC(C)OC1CN(C1)C(=O)NCc2ccc(cc2C)c3ccnc(Nc4cnn(C)c4)n3	S9A	~{n}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide
OC(=O)c1cccc2cnccc12	S9B	isoquinoline-5-carboxylic acid
Fc1ccc(cn1)c2ccc3c([nH]c4ccncc34)c2	S9C	7-(6-fluoranylpyridin-3-yl)-5~{h}-pyrido[4,3-b]indole
C1C[C@H](NN1)c2ccc(Oc3ncccn3)cc2	S9D	2-[4-[(3~{s})-pyrazolidin-3-yl]phenoxy]pyrimidine
Brc1nccn1c2ccc(C=O)cn2	S9E	6-(2-bromanylimidazol-1-yl)pyridine-3-carbaldehyde
NC1=NC(=O)[N-]2=C(N1)N(C=C2)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	S9F	[[(2~{r},3~{s},4~{r},5~{r})-5-(4-azanyl-2-oxidanylidene-1$l^{4},3,5,7-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
O=C(C1CC1)N2CCN(CC2)C(=O)[C@@H]3CCCO3	S9G	cyclopropyl-[4-[(2~{s})-oxolan-2-yl]carbonylpiperazin-1-yl]methanone
COc1ccc(Nc2nccc(n2)c3ccc4NC(=O)CCCc4c3)cc1	S9H	7-[2-[(4-methoxyphenyl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
Cc1ccc(nc1)[C@H]2C[C@@H]2COc3cc(NCc4sc(C)nn4)nc(C)n3	S9I	2-methyl-6-{[(1s,2s)-2-(5-methylpyridin-2-yl)cyclopropyl]methoxy}-n-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine
COc1ccccc1OCC(=O)NN	S9J	2-(2-methoxyphenoxy)ethanehydrazide
O=C1CCCc2cc(ccc2N1)c3ccnc(Nc4ccccc4)n3	S9K	7-(2-phenylazanylpyrimidin-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
OCCOCCOCCO[P](O)(O)=O	S9L	2-[2-(2-hydroxyethoxy)ethoxy]ethyl dihydrogen phosphate
Oc1c(F)cc(F)cc1[C@H]2CCNN2	S9M	2,4-difluoro-6-[(3s)-pyrazolidin-3-yl]phenol
N[S](=O)(=O)n1ccc(c2ccc(F)cc2)c1C(O)=O	S9N	3-(4-fluorophenyl)-1-sulfamoyl-pyrrole-2-carboxylic acid
Cc1oc2cc(O)ccc2n1	S9P	2-methyl-1,3-benzoxazol-6-ol
FC(F)(F)c1ccccc1CN2CCN(CC2=O)C3=C(Cl)C(=O)NN=C3	S9Q	5-chloranyl-4-[3-oxidanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1~{h}-pyridazin-6-one
CC\C(CO)=C/CO[P](O)(=O)O[P](O)(O)=O	S9R	[(e)-3-(hydroxymethyl)pent-2-enyl] phosphono hydrogen phosphate
C[S](=O)(=O)NCCc1ccc(F)cc1	S9S	~{n}-[2-(4-fluorophenyl)ethyl]methanesulfonamide
COc1ccc(C[C@@H]2NCCc3cc(OC)c(OC)cc23)cc1OC	S9T	(1~{s})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S+](O)(O)=O	S9U	[(1~{r},2~{r})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{n}-[(2~{s})-1-[[(1~{s},2~{s})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
CC(C)(CO)NC(=O)Nc1ccc(Cl)cc1	S9V	1-(4-chlorophenyl)-3-(2-methyl-1-oxidanyl-propan-2-yl)urea
Brc1ccc(CN2CCN(CC2)Cc3cccc(NC(=O)C4(CCOCC4)C=O)c3)cc1	S9W	~{n}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-methanoyl-oxane-4-carboxamide
CCCCC(N)(CCCC)C(O)=O	S9X	2-azanyl-2-butyl-hexanal
CCCCCCCCCC(=O)O[C@@H](C)CO[P](O)(=O)OCC[N+](C)(C)C	S9Y	2-[[(2~{s})-2-decanoyloxypropoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
CCC(CC)(C=O)C(=O)Nc1cccc(c1)C(=O)N2CCN(CC2)Cc3ccc(Br)cc3	S9Z	~{n}-[3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonylphenyl]-2-ethyl-2-methanoyl-butanamide
OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O	SA0	2-(hydroxymethyl)phenyl beta-d-glucopyranoside
C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@@H](O)[C@H]3CCCC=C3	SA1	(3ar,6r,6as)-6-((s)-((s)-cyclohex-2-enyl)(hydroxy)methyl)-6a-methyl-4-oxo-hexahydro-2h-furo[3,2-c]pyrrole-6-carbaldehyde
C[C@](COC(=O)CCCC(O)=O)([C@@H](N\C=C\C=O)C(O)=O)[S@@](O)=O	SA2	(3r)-4-[(4-carboxybutanoyl)oxy]-n-[(1e)-3-oxoprop-1-en-1-yl]-3-sulfino-d-valine
OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n2c3cc(O)ccc3c4c2c5[nH]c6cc(O)ccc6c5c7C(=O)NC(=O)c47	SA3	2,10-dihydroxy-12-(beta-d-glucopyranosyl)-6,7,12,13-tetrahydroindolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione
CC[C@H]1C(=O)N[C@](C=O)([C@@H](O)[C@H]2CCCC=C2)[C@@]1(C)O	SA6	(2r,3s,4r)-2-[(s)-(1s)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-ethyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde
CN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	SA8	s-5'-azamethionine-5'-deoxyadenosine
OCc1ccccc1O	SA9	2-(hydroxymethyl)phenol
C[C@@](O)(C(O)=O)c1ccccc1	SAA	(s)-atrolactic acid
NCCCCNC(=O)c1ccc(cc1)[S](N)(=O)=O	SAB	4-sulfonamide-[1-(4-aminobutane)]benzamide
CC(=O)N[C@@H](CO)C(O)=O	SAC	n-acetyl-serine
NC(=O)c1c[se]c(n1)[C@@H]2O[C@H](CO[P@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@@H](O)[C@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@@H]2O	SAD	beta-methylene-selenazole-4-carboxyamide-adenine dinucleotide
NC(=O)c1c[se]c(n1)[C@@H]2O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	SAE	selenazole-4-carboxyamide-adenine dinucleotide
C[C@H](N(C)C)c1cccc(O)c1	SAF	3-[(1s)-1-(dimethylamino)ethyl]phenol
C[C@H](N=Cc1ccc(OCc2cccc(F)c2)cc1)C(N)=O	SAG	(s)-(+)-2-[4-(fluorobenzyloxy-benzylamino)propionamide]
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O	SAH	s-adenosyl-l-homocysteine
N[C@@H](CC[Se]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O	SAI	s-adenosyl-l-homoselenocysteine
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(O)=O	SAJ	(2s,3s,4r,5s,6r)-5-acetamido-6-[[[(2r,3s,4r,5r)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylic acid
COc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccc(O)cc3	SAK	(2s)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4h-chromen-4-one
OC(=O)c1ccccc1O	SAL	2-hydroxybenzoic acid
C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	SAM	s-adenosylmethionine
Nc1ccc(cc1)[S](N)(=O)=O	SAN	sulfanilamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@H]([NH3+])C(O)=O)[C@@H](O)[C@H]3O	SAO	5'-s-[(3s)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O	SAP	adenosine-5'-diphosphate monothiophosphate
O=C1NC=Nc2cc3nc(NCc4sccc4)[nH]c3cc12	SAQ	2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
CNCC(O)=O	SAR	sarcosine
OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3	SAS	2-hydroxy-(5-([4-(2-pyridinylamino)sulfonyl]phenyl)azo)benzoic acid
OC(=O)C[S](O)(=O)=O	SAT	sulfoacetic acid
C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14	SAU	13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium
COc1cc(Nc2nccc(Nc3ccc4c([nH]nc4C)c3)n2)cc(OC)c1OC	SAV	n~4~-(3-methyl-1h-indazol-6-yl)-n~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)[C]34C[C@@H]5[CH2][C@@H](C[C](O)(C5)C3)C4	SAW	(1r,3s,5r,7s)-n-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-hydroxytricyclo[3.3.1.1~3,7~]decane-1-carboxamide
CCCCCCCCCCCCOc1cccc(O)c1C(O)=O	SAX	2-(dodecyloxy)-6-hydroxybenzoic acid
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)c2ccc(C=O)c(O)c2	SAY	[(2r,3s,5r)-3-hydroxy-5-(3-hydroxy-4-methanoyl-phenyl)oxolan-2-yl]methyl dihydrogen phosphate
C[NH+](CCC=C(C)C)[C@@H]1CCC(=CC1)C	SAZ	(1s)-n,4-dimethyl-n-(4-methylpent-3-enyl)cyclohex-3-enaminium
[Sb+3]	SB	antimony (iii) ion
COc1nccc(n1)c2n(cnc2c3ccc(F)cc3)[C@@H]4CC[C@@H](O)CC4	SB0	trans-4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1h-imidazol-1-yl]cyclohexanol
CC1(C)COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O	SB1	(21s)-1aza-4,4-dimethyl-6,19-dioxa-2,3,7,20-tetraoxobicyclo[19.4.0] pentacosane
C[S@](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4	SB2	4-[5-(4-fluoro-phenyl)-2-(4-methanesulfinyl-phenyl)-3h-imidazol-4-yl]-pyridine
CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccccc2)c3ccccc3	SB3	1,3-diphenyl-1-propyl-1-(3,3-dimethyl-1,2-dioxypentyl)-2-piperidine carboxylate
Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCNCC4	SB4	4-(4-fluorophenyl)-1-(4-piperidinyl)-5-(2-amino-4-pyrimidinyl)-imidazole
Nc1nccc(n1)c2n(CC3CC3)cnc2c4ccc(F)cc4	SB5	4-(fluorophenyl)-1-cyclopropylmethyl-5-(2-amino-4-pyrimidinyl)imidazole
Fc1ccc(cc1)c2ncn(CC3CC3)c2c4ccncc4	SB6	4-(4-fluorophenyl)-1-cycloropropylmethyl-5-(4-pyridyl)-imidazole
OCN(O)CCCc1ccccc1	SB7	[hydroxy(3-phenylpropyl)amino]methanol
ON(CCOc1cccc(c1)C(=O)c2ccccc2)C=O	SB8	2-(3-benzoylphenoxy)ethyl(hydroxy)formamide
Cc1cccc(CCCN(O)C=O)n1	SB9	hydroxy[3-(6-methylpyridin-2-yl)propyl]formamide
COC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	SBA	carbobenzyloxy-(l)-leucinyl-(l)leucinyl methoxymethylketone
CC[C@H](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)c2ccc3[nH]ccc3c2	SBB	n-[2-(1h-indol-5-yl)-butyl]-4-sulfamoyl-benzamide
NC(=O)c1nn(c2ccc(cc2)[S](N)(=O)=O)c3c4cn[nH]c4ccc13	SBC	1-[4-(aminosulfonyl)phenyl]-1,6-dihydropyrazolo[3,4-e]indazole-3-carboxamide
CC(=O)N[C@H](Cc1cccc2ccccc12)[B-](O)(O)OC[C@H](N)C(O)=O	SBD	d-naphthyl-1-acetamido boronic acid alanine
OB1OCCO1	SBE	1,3,2-dioxaborolan-2-ol
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)C[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4	SBF	n-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide
C[P](O)(=O)OC[C@H](N)C(O)=O	SBG	o-[(s)-hydroxy(methyl)phosphoryl]-l-serine
C[C@@](O)(CBr)CCO[P@](O)(=O)O[P](O)(O)=O	SBH	(s)-4-bromo-3-hydroxy-3-methylbutyl diphosphate
Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1	SBI	sorbinil
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN	SBJ	[(2~{s})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octanoyloxy-propan-2-yl] octadecanoate
OC(=O)COc1nc(Cl)c(Cl)cc1Cl	SBK	triclopyr
CC(=O)N[C@@H](Cc1cccc2ccccc12)[B-](O)(O)OC[C@H](N)C(O)=O	SBL	l-naphthyl-1-acetamido boronic acid alanine
CCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC	SBM	2-[[(2~{s})-2-decanoyloxy-3-dodecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
Cc1cc(C)cc(c1)[S](=O)(=O)c2cccc(N)c2C#N	SBN	2-amino-6-(3,5-dimethylphenyl)sulfonylbenzonitrile
O[Sb](O)O	SBO	trihydroxyantimonite(iii)
NC(=[NH2+])NCCCOB1OCCO1	SBP	[3-(1,3,2-dioxaborolan-2-yloxy)propyl]guanidine
COC(=O)c1cccc(c1)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2	SBQ	methyl 3-[3-chloranyl-4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]benzoate
C[C@H](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)Cn2ccc3ccccc23	SBR	(r)-n-(3-indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide
C[C@@H](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)Cn2ccc3ccccc23	SBS	(s)-n-(3-indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide
CC[C@H](C)O	SBT	2-butanol
CCCC	SBU	sec-butyl group
CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CC[C@H]3N)CNCc4c(O)c(C)ncc4CO[P](O)(O)=O)[C@@H]2O	SBV	(1r,2s,3s,4r,6s)-4,6-diamino-3-{[3-deoxy-4-c-methyl-3-(methylamino)-beta-l-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-beta-l-threo-hexopyranoside
N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cccc(O)c2	SBW	n-(3-hydroxybenzyl)-4-sulfamoylbenzamide
CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccccc2)C3CCCCC3	SBX	1-cyclohexyl-3-phenyl-1-propyl-1-(3,3-dimethyl-1,2-dioxypentyl)-2-piperidine carboxylate
CCCCCCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O	SBY	3-[dodecyl(dimethyl)ammonio]propane-1-sulfonate
NC(=[NH2+])c1ccc(COB2OCCO2)cc1	SBZ	[4-(1,3,2-dioxaborolan-2-yloxy)methyl]benzamidine
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=S)O2	SC	2-deoxy-cytidine-5'-thiophosphorate
CCCCC\C=C\CC(C\C=C\CCCCC)([P](O)(O)=O)[P](O)(O)=O	SC0	(6e,11e)-heptadeca-6,11-diene-9,9-diylbis(phosphonic acid)
C[C@@](O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O)(C(O)=O)[P](O)(O)=O	SC1	[3r-[3a,4a,5b(s*)]]-5-(1-carboxy-1-phosphonoethoxy)-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid
CC(=O)N[C@@H](CS)C(O)=O	SC2	n-acetyl-l-cysteine
CN1C(=O)N(C)c2nc(N3CC[NH2+]CC3)n(Cc4ccccc4)c2C1=O	SC3	7-benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-purine-2,6-dione
COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1	SC4	1[2-chloro-4-methoxy-phenyl-oxymethyl]-4-[2,6-dichloro-phenyl-oxymethyl]-benzene
C[C@@H](N[C@@H](NCC(O)O)Nc1ccc(CN)cc1)c2ccccc2	SC5	2-[((r)-{[4-(aminomethyl)phenyl]amino}{[(1r)-1-phenylethyl]amino}methyl)amino]ethane-1,1-diol
COC[C@H]1CCCN1C(=O)c2cc(C)cc(c2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)[C@H]4C[C@H](CN4)Oc5ccccc5	SC6	n-{(1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2r,4r)-4-phenoxypyrrolidin-2-yl]ethyl}-3-{[(2r)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide
CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]3C[C@H](CCN3)OCC	SC7	n'-{(1s,2r)-1-(3,5-difluorobenzyl)-2-[(2r,4s)-4-ethoxypiperidin-2-yl]-2-hydroxyethyl}-5-methyl-n,n-dipropylisophthalamide
Clc1cccc(c1Cl)c2cc(NCc3ccncc3)n4nccc4n2	SC8	5-(2,3-dichlorophenyl)-n-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Fc1ccccc1c2cn3ccnc3c(NCc4cccnc4)n2	SC9	6-(2-fluorophenyl)-n-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine
CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(O)=O	SCA	succinyl-coenzyme a
COCCN1C(=O)\C(SC1=Nc2ccccc2)=C/c3oc(cc3)c4ccc(Cl)c(c4)C(O)=O	SCB	2-chloro-5-(5-{(e)-[(2z)-3-(2-methoxyethyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl}-2-furyl)benzoic acid
CCS	SCC	thioethyl group
CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCCC(=O)CCC(O)=O	SCD	succinyl(carbadethia)-coenzyme a
Cc1cnc2n1ccnc2NCc3ccncc3	SCE	3-methyl-n-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine
Fc1ccccc1c2cc(NCc3ccncc3)n4nccc4n2	SCF	5-(2-fluorophenyl)-n-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC=O	SCG	secologanin
CSSC[C@H](N)C(O)=O	SCH	s-methyl-thio-cysteine
N[C@@H](CCCN=C(N)S)C(O)=O	SCI	l-thiocitrulline
Brc1cnn2c(NCc3cccnc3)cc(nc12)c4ccccc4	SCJ	3-bromo-5-phenyl-n-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	SCK	2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(n,n,n-trimethylethanaminium)
CC(=O)ONC(=O)c1ccccc1O	SCL	acetic acid salicyloyl-amino-ester
CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O	SCM	spectinomycin
[S-]C#N	SCN	thiocyanate ion
CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)CCC(O)=O	SCO	succinamide-coa
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H]2CONC2=O)c1O	SCP	[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl]-n,o-cycloserylamide
Brc1cnn2c(NCc3cncnc3)cc(cc12)c4ccccc4	SCQ	3-bromo-5-phenyl-n-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine
O[S](=O)(=O)OC[C@H]1O[C@H](O[C@]2(CO[S](O)(=O)=O)O[C@H](CO[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]2O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O	SCR	sucrose octasulfate
CCSSC[C@H](N)C(O)=O	SCS	3-(ethyldisulfanyl)-l-alanine
CC1=CN(C(=O)NC1=O)[C@@]23C[C@H](O)[C@@H](CO)[C@@H]2C3	SCT	(south)-methanocarba-thymidine
C[N+](C)(C)CCOC(=O)CCC=O	SCU	n,n,n-trimethyl-2-[(4-oxobutanoyl)oxy]ethanaminium
CC(C)[C@@H](OC(=O)[C@@H](NC(=O)CCC[C@H](N)C(O)=O)C(S)=O)C(O)=O	SCV	n6-[(1s)-2-{[(1r)-1-carboxy-2-methylpropyl]oxy}-1-(mercaptocarbonyl)-2-oxoethyl]-6-oxo-l-lysine
Brc1cnc2n1cc(cc2NCc3cncnc3)c4ccccc4	SCW	3-bromo-6-phenyl-n-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine
CCc1cnn2c(NCc3cnc(N)nc3)cc(nc12)c4c(F)cccc4F	SCX	n-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine
CC(=O)SC[C@H](N)C(O)=O	SCY	s-acetyl-cysteine
C1CC1c2cnn3c(NCc4cccnc4)cc(nc23)c5ccccc5	SCZ	3-cyclopropyl-5-phenyl-n-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
N[C@@H](Cc1ccc(cc1)[B-]2(O)OCC(N)(CO)CO2)C(O)=O	SD0	(s)-5-amino-2-(4-(2-amino-2-carboxyethyl)phenyl)-2-hydroxy-5-(hydroxymethyl)-1,3,2-dioxaborinan-2-uide
COc1cc(Nc2cc(ccc2C(N)=O)n3c(C)cc4C(=O)CC(C)(C)Cc34)cc(OC)c1OC	SD1	2-[(3,4,5-trimethoxyphenyl)amino]-4-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1h-indol-1-yl)benzamide
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CS)C(N)=O	SD2	n-(sulfanylacetyl)tyrosylprolylmethioninamide
N[C@H](CC(=O)NO)C(O)=O	SD3	n-hydroxy-d-asparagine
N[C@@H](CC(=O)NO)C(O)=O	SD4	n-hydroxy-l-asparagine
Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F	SD5	5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S+](O)(O)=O	SD6	[(1~{r},2~{r})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{n}-[(2~{s})-1-[[(1~{r},2~{s})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
COc1ccc(C[C@H](C)CN)c2cc(sc12)C(N)=N	SD7	4-[(2~{s})-3-azanyl-2-methyl-propyl]-7-methoxy-1-benzothiophene-2-carboximidamide
CCOC(=O)c1csc(n1)N2CCN(CC2)C3=Nc4ccccc4SC3	SD8	2-[4-(2h-1,4-benzothiazine-3-yl)-piperazine-1-ly]-1,3-thiazole-4-carboxylic acid ethylester
CNC(NCCSCc1nc[nH]c1C)=NC#N	SD9	cimetidine
Nc1c(Cl)cc(cc1Cl)[S](N)(=O)=O	SDA	4-amino-3,5-dichlorobenzenesulfonamide
N[C@H](CO)C1=NCC[C@H](N1)C(O)=O	SDB	(4s)-2-[(1s)-1-amino-2-hydroxyethyl]-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid
N[C@@H](CSCC[S](N)(=O)=O)C(O)=O	SDC	s-[2-(aminosulfonyl)ethyl]-d-cysteine
OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO	SDD	d-sorbose
O[C@H]1C[C@@H](O[C@@H]1CO[PH](O)(O)O)n2cnc3c(ncnc23)N4C[C@H](O)[C@@H](O)C4	SDE	(s,s)-n6,n6-(2,3-dihydroxy-1,4-butadiyl)-2'-deoxyadenosine-5'-monophosphate
O[P](O)(=O)[C@H](S)c1ccc(Cl)cc1Cl	SDF	[(r)-(2,4-dichlorophenyl)(sulfanyl)methyl]phosphonic acid
Nc1nc([SeH])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c2n1	SDG	2-amino-9-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-9h-purine-6-selenol
NC1=NC(=O)[C@@]2(N1)N([C@H]3C[C@H](O)[C@@H](CO[PH](O)(O)O)O3)C(=O)NC2=O	SDH	(5s)-7-amino-1-[2-deoxy-5-o-(trihydroxy-lambda~5~-phosphanyl)-beta-d-erythro-pentofuranosyl]-1,3,6,8-tetraazaspiro[4.4]non-7-ene-2,4,9-trione
O=C[C@H](Cc1[nH]cnc1)NC[C@@H]2C[C@H]3CCCC[C@@H]3CN2C(=O)CCNc4ccccc4	SDJ	(2s)-3-(1h-imidazol-5-yl)-2-({[(3s,4ar,8as)-2-(n-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2	SDK	1,3-bis[[n-[(phenylmethoxy)carbonyl]-l-leucyl]amino]-2-propanone
NC1=NC2=C(N(CC=C)C(=O)N2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)N1	SDL	2-azanyl-9-[(2~{r},3~{r},4~{s},5~{r})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7-prop-2-enyl-1~{h}-purine-6,8-dione
CCOc1cccc2sc(cc12)C(N)=N	SDM	4-ethoxy-1-benzothiophene-2-carboximidamide
CC1=C2C(=Cc3cccc(O)c3C2=O)C[C@@H](CC(O)=O)O1	SDN	[(3s)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3h-benzo[g]isochromen-3-yl]acetic acid
CC(=O)CCCC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(O)O	SDO	n~3~-{(2s)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-n-{2-[(3,7-dioxooctyl)sulfanyl]ethyl}-beta-alaninamide
CCO[P](=O)(OCC)OC[C@H](N)C(O)=O	SDP	2-amino-3-(diethoxy-phosphoryloxy)-propionic acid
SCc1ccccc1	SDQ	phenylmethanethiol
CCCCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(O)=O	SDR	(2s)-2-[(n-acetyl-l-alpha-aspartyl)amino]nonanoic acid
CCCCCCCCCCCCO[S](O)(=O)=O	SDS	dodecyl sulfate
Cc1ccc(O)c(O)c1CC[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CCC2=O	SDT	3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione
N[C@@H](CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@H]4CCNC4)C(O)=O	SDU	(2~{s})-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{s})-pyrrolidin-3-yl]amino]-2-azanyl-butanoic acid
Fc1ccccc1n2ncc3[C@@H](CCCc23)NC(=O)c4onc5ccccc45	SDV	n-[(4r)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,1-benzoxazole-3-carboxamide
Ic1ccc(Nc2nc(nc3ccccc23)C4CC4)cc1	SDW	2-cyclopropyl-~{n}-(4-iodophenyl)quinazolin-4-amine
CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H](O)NCCC(=O)NCCCC(=O)C[C@@](O)(CC(O)=O)C(O)=O	SDX	s-citryldethia coenzyme a
OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	SDY	beta-d-talopyranose
O[C@H](COc1ccc(cc1)C2CCCCC2)CN3CCN(CC3)c4ccccn4	SDZ	1-[2-hydroxy-3-(4-cyclohexyl-phenoxy)-propyl]-4-(2-pyridyl)-piperazine
[Se]	SE	selenium atom
N[C@@H](COC(=O)[C@@H](NC(=O)C[C@H]1CCCS1)[C@H]2SCC(=C)C(=N2)C(O)=O)C(O)=O	SE0	(2r)-2-[(1r)-2-[(2s)-2-amino-2-carboxyethoxy]-2-oxo-1-{[(2r)-tetrahydrothiophen-2-ylacetyl]amino}ethyl]-5-methylidene-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
OC(=O)c1ccccc1Sc2ccccc2[S](=O)(=O)NC34CC5CC(CC(C5)C3)C4	SE1	2-[(2-{[(3s,5s,7s)-adamantan-1-yl]sulfamoyl}phenyl)sulfanyl]benzoic acid
OC1=Cc2ccccc2OC1=O	SE2	3-hydroxy-2h-chromen-2-one
CC(C)(Nc1ccc(Cl)cc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N	SE3	~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-[(4-chlorophenyl)amino]-2-methyl-propanamide
[O-][Se]([O-])(=O)=O	SE4	selenate ion
OC(=O)c1[nH]cc(CCc2ccc(Cl)cc2)c1	SE5	4-(4-chlorophenethyl)-1h-pyrrole-2-carboxylic acid
OC\C(CC=C)=C\CO[P](O)(=O)O[P](O)(O)=O	SE6	[(2e)-3-(hydroxymethyl)hexa-2,5-dienyl] phosphono hydrogen phosphate
N[C@@H](C[Se](O)=O)C(O)=O	SE7	2-amino-3-selenino-propionic acid
N[C@@H](CNC(=O)C[C@@](O)(CC(=O)NCCNC(=O)CCC(=O)C(O)=O)C(O)=O)C(O)=O	SE8	5-[(2-{[(3s)-5-{[(2s)-2-amino-2-carboxyethyl]amino}-3-carboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5-dioxopentanoic acid
COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3cccc(c3)C(F)(F)F)ccn1	SE9	(2p)-5-hydroxy-n-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
NCCS	SEA	thioethylamine
N[C@@H](CO[S](=O)(=O)Cc1ccccc1)C(O)=O	SEB	o-benzylsulfonyl-serine
N[C@@H](C[SeH])C(O)=O	SEC	selenocysteine
N[C@@H](CO[B-](O)(O)O)C(O)=O	SEE	trihydroxy(l-serinato-kappao~3~)borate(1-)
CCO[P@](F)(=O)CCCCCCCCCCOC(=O)NCCCCCC#C	SEF	ethyl (r)-{10-[(hept-6-yn-1-ylcarbamoyl)oxy]decyl}phosphonofluoridate
N[C@@H](CO)C(O)=O	SEG	hydroxyalanine
CCS\C(Cc1ccccc1)=N/O[S](O)(=O)=O	SEH	s-benzyl phenylacetothiohydroximate-o-sulfate
CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N2CCOCC2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(F)(F)F	SEI	1-{3-methyl-2-[4-(morpholine-4-carbonyl)-benzoylamino]-butyryl}-pyrrolidine-2-carboxylic acid (3,3,4,4,4-pentafluoro-1-isopropyl-2-oxo-butyl)-amide
O[C@@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O	SEJ	beta-d-arabinopyranose
[Se-]C#N	SEK	selenocyanate ion
NC(CO)CO	SEL	2-amino-1,3-propanediol
N[C@@H](COCc1ccccc1)C(O)=O	SEM	o-benzyl-l-serine
CN(C)[P@@](O)(=O)OC[C@H](N)C(O)=O	SEN	o-[n,n-dimethylphosphoramidate]-l-serine
OCCS	SEO	2-mercaptoethanol
N[C@@H](CO[P](O)(O)=O)C(O)=O	SEP	phosphoserine
C1CCC(CC1)Nc2nc(nc3ccccc23)C4CC4	SEQ	~{n}-cyclohexyl-2-cyclopropyl-quinazolin-4-amine
N[C@@H](CO)C(O)=O	SER	serine
[NH-][C@@H](CO)C([O-])=O	SER_LEO2	l-serine c-terminal deprotonated fragment
[NH-][C@@H](CO)C(O)=O	SER_LEO2H	l-serine c-terminal protonated fragment
[NH-][C@@H](C[O-])C(O)=O	SER_LEO2H_DHG	l-serine-c-terminal protonated fragment/with side chain deprotonated og
[NH-][C@@H](C[O-])C([O-])=O	SER_LEO2_DHG	l-serine-c-terminal deprotonated fragment/with side chain deprotonated og
N[C@@H](CO)C(O)=O	SER_LFOH	l-serine free neutral
N[C@@H](C[O-])C(O)=O	SER_LFOH_DHG	l-serine-free neutral/with side chain deprotonated og
[NH3+][C@@H](CO)C([O-])=O	SER_LFZW	l-serine free zwitterion
[NH3+][C@@H](C[O-])C([O-])=O	SER_LFZW_DHG	l-serine-free zwitterion/with side chain deprotonated og
[NH-][C@@H](CO)[C-]=O	SER_LL	l-serine-linking embedded fragment
[NH-][C@@H](C[O-])[C-]=O	SER_LL_DHG	l-serine-linking embedded fragment/with side chain deprotonated og
[NH3+][C@@H](CO)[C-]=O	SER_LSN3	l-serine n-terminal protonated fragment
[NH3+][C@@H](C[O-])[C-]=O	SER_LSN3_DHG	l-serine-n-terminal protonated fragment/with side chain deprotonated og
CCCCc1nc(N)[se]c1CCC	SES	4-butyl-5-propyl-1,3-selenazol-2-amine
N[C@@H](CO)C(N)=O	SET	aminoserine
CCSC(N)=N	SEU	s-ethylisothiourea
COc1ccc(N[S](=O)(=O)c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)cc1	SEV	3,5-bis(fluoranyl)-~{n}-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
NC(N)=[Se]	SEY	selenourea
Cc1cc(C)cc(C)c1	SEZ	1,3,5-trimethylbenzene
C[C@H](CNC(=O)CC[C@]1(C)[C@H](CC(N)=O)[C@H]2N=C1C(=C3[C@@H](CCC(N)=O)C(C)(C)C(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[N@@]3[Rh])C)O[P](O)(=O)O[C@H]6[C@@H](O)[C@@H](O[C@H]6CO)n7cnc8cc(C)c(C)cc78	SF0	[5-(5,6-dimethyl-1h-benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl 1-{3-[3,14,19-tris(2-amino-2-oxoethyl)-8,13,18-tris(3-amino-3-oxopropyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1~2,5~.1~7,10~.1~12,15~]tricosa-5(23),6,10,12(21),15,17(20)-hexaen-4-yl-kappa~4~n~20~,n~21~,n~22~,n~23~]propanamido}propan-2-yl hydrogenato phosphate]rhodium (non-preferred name)
OC(=O)c1n(Cc2ccccc2)c3ccc(Cl)cc3c1Sc4ccccc4	SF1	1-benzyl-5-chloro-3-(phenylthio)-1h-indole-2-carboxylic acid
COc1cccc(Cn2c3ccc(Cl)cc3c(Sc4ccccc4)c2C(O)=O)c1	SF2	5-chloro-1-(3-methoxybenzyl)-3-(phenylthio)-1h-indole-2-carboxylic acid
[Fe]S[Fe]S[Fe]S[Fe]	SF3	fe4-s3 cluster
S1[Fe]S[Fe]1.S2[Fe]S[Fe]2	SF4	iron/sulfur cluster
CCCC[C@H](CC(=O)NO)c1onc(Cc2ccc(cc2)C(=O)OC)n1	SF5	methyl 4-({5-[(3r)-1-(hydroxyamino)-1-oxoheptan-3-yl]-1,2,4-oxadiazol-3-yl}methyl)benzoate
OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O	SF6	alpha-l-psicofuranose
CCCC[C@H](CC(=O)NO)c1onc(Cc2ccc(F)cc2)n1	SF7	(3r)-3-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-n-hydroxyheptanamide
OC(=O)C[C@@](O)(CC(=O)NCCC[C@@H](NC(=O)C[C@@](O)(CC(O)=O)C(O)=O)C(O)=O)C(O)=O	SF8	(2r)-2-(2-{[(1r)-1-carboxy-4-{[(3s)-3,4-dicarboxy-3-hydroxybutanoyl]amino}butyl]amino}-2-oxoethyl)-2-hydroxybutanedioic acid
OC[C@@H]1O[C@@](O)(CO)[C@@H](O)[C@H]1O	SF9	beta-l-psicofuranose
CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)[C@@H](C)CC\C=C\C=C(/C)[C@@H]3C\C=C\C=C\[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc4cccc(O)c4)C(=O)N5CCC[C@H](N5)C(=O)O3)[C@H](C)[C@H](O)[C@@H]2C	SFA	sanglifehrin a
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)N[S](=O)(=O)C[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO)N5C=CC(=O)NC5=O	SFB	(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-n-[[(2s,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methylsulfonyl]-3,4-dihydroxy-oxolane-2-carboxamide
CC(C)Cc1ccc(cc1)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)[n+]3c[nH]c4c(N)ncnc34	SFC	(s)-ibuprofenoyl-coenzyme a
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C@H]6N(c2cc1C)[S](O)(=O)=O	SFD	(s)-10-((2s,3s,4r)-5-((s)-((s)-(((2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryloxy)(hydroxy)phosphoryloxy)-2,3,4-trihydroxypentyl)-7,8-dimethyl-2,4-dioxo-2,3,4,4a-tetrahydrobenzo[g]pteridine-5(10h)-sulfonic acid
N[C@@H](CC(O)=O)c1ccccc1	SFE	(3s)-3-amino-3-phenylpropanoic acid
O=[S]1(=O)N=C(NC2CCCCC2)O[C@H]3CCCC[C@@H]13	SFF	(4as,8ar)-n-cyclohexyl-4a,5,6,7,8,8a-hexahydro-4,1,2-benzoxathiazin-3-amine 1,1-dioxide
N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	SFG	sinefungin
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4cccnc4)[C@@H](O)[C@H]3O	SFH	5'-o-[(pyridine-3-carbonyl)sulfamoyl]adenosine
CSc1ccc(cc1)/C=C2/C(=C(CC(O)=O)c3cc(F)ccc23)C	SFI	2-[(3z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanoic acid
CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@](F)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	SFJ	(2r,3r,4r,5r,6r)-5-acetamido-2,3-difluoro-4-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]tetrahydro-2h-pyran-2-carboxylic acid
CC(C)CCC(=O)N[C@@H](Cc1ccccc1)C(O)=O	SFK	n-(4-methylpentanoyl)-l-phenylalanine
F[Sc-](F)(F)F	SFL	scandium tetrafluoride
CC(C)[C@@H]1NC(=O)[C@H](CCC(C)=O)[C@H](O)[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)[C@@H]2CCC[N@](N2)C(=O)[C@H](Cc3cccc(O)c3)NC1=O)\C(C)=C\CO	SFM	(13e,15e)-(3s,6s,9r,10r,11s,12s,18s,21s)-10,12-dihydroxy-3-(3-hydroxyben-zyl)-18-((e)-3-hydroxy-1-methylpropenyl)-6-isopropyl-11-methyl-9-(3-oxo-butyl)-19-oxa-1,4,7,25-tetraaza-bicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetraone
[O-][SH](=O)=O	SFN	sulfonate group
O[SH](O)=O	SFO	sulfonic acid
O[S](O)([O-])c1ccc(cc1)c2c3[nH]c(cc3)c(c4ccc(cc4)[S](O)(O)[O-])c5ccc(n5)c(c6[nH]c(cc6)c(c7ccc(cc7)[S](O)(O)[O-])c8ccc2n8)c9ccc(cc9)[S](O)(O)[O-]	SFP	5,10,15,20-tetrakis(4-sulpfonatophenyl)-21h,23h-porphine
OC(=O)c1ccccc1N[S](=O)(=O)c2ccc(I)cc2	SFQ	2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid
C[C@@H](O)[C@H]([C@@H]1NC(=C(S1)[C@H]2CCCO2)C(O)=O)C(O)=O	SFR	(2r)-2-[(1s,2r)-1-carboxy-2-hydroxypropyl]-5-[(2r)-oxolan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylic acid
[Fe]1[Se][Fe][Se]1.[Fe]2[Se][Fe][Se]2	SFS	fe4-se4 cluster
CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC	SFT	sulfogalactoceramide
C[Se][C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	SFU	methyl 1-seleno-alpha-l-fucopyranoside
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)O2	SFV	[[[(2~{r},3~{s},5~{r})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]methylphosphonic acid
Cc1ccc(n2ccnc2c3ccccc3)c(c1)C(F)(F)F	SFW	1-[4-methyl-2-(trifluoromethyl)phenyl]-2-phenyl-imidazole
CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2	SFX	(3s)-n-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
Nc1ccc(cc1)[S](=O)(=O)Nc2ccccn2	SFY	4-amino-n-(pyridin-2-yl)benzenesulfonamide
CC(C)Oc1ccc([C@H](N)O)c2cc(sc12)C(N)=N	SG0	4-[(~{r})-azanyl(oxidanyl)methyl]-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide
N[S](=O)(=O)c1ccc(N2CCCC2=O)c(c1)[N+]([O-])=O	SG1	3-nitro-4-(2-oxo-pyrrolidin-1-yl)-benzenesulfonamide
CN1SC(=O)c2cc(ccc12)[S](N)(=O)=O	SG2	1-methyl-3-oxo-1,3-dihydro-benzo[c]isothiazole-5-sulfonic acid amide
C[C@](F)(CO)[C@H](O)/C=C/[P](O)(O)=O	SG3	[(1e,3r,4s)-4-fluoro-3,5-dihydroxy-4-methylpent-1-en-1-yl]phosphonic acid
CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO[S](N)(=O)=O)[C@H]1OC(C)=O	SG4	3,4-di-o-acetyl-6-o-sulfamoyl-alpha-d-glucopyranose
CCC(=O)O[C@H]1[C@@H](O)O[C@H](CO[S](N)(=O)=O)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC	SG5	2,3,4-tri-o-propanoyl-6-o-sulfamoyl-alpha-d-glucopyranose
CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1CO[S](N)(=O)=O	SG6	4-o-acetyl-6-o-sulfamoyl-alpha-d-galactopyranose
CC(=O)O[C@@H]1[C@H](O)[C@@H](O)O[C@H](CO[S](N)(=O)=O)[C@H]1OC(C)=O	SG7	3,4-di-o-acetyl-6-o-sulfamoyl-alpha-d-mannopyranose
CN[C@H]1CC[C@@H](CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4Cl	SG8	3-chloro-4,7-difluoro-n-[trans-4-(methylamino)cyclohexyl]-n-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide
CO[C@H]1C[C@H]2CC(=O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)C(=C)C[C@H]3C[C@](C)(O)C[C@@]4(C[C@H](C[C@H](CC(=O)O[C@@H]5[C@@H](C)[C@@H](O[C@H](CC(=C)C[C@H](O)/C=C/C(Cl)=C)[C@H]5O)[C@H](O)[C@@]6(O)C[C@H](O)[C@@H](C)[C@@H](CCC\C=C/[C@H]7C[C@H](O)C[C@](C1)(O2)O7)O6)O4)OC(C)=O)O3	SG9	spongistatin-1
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[S](O)(=O)=O)[C@H]1O	SGA	3-o-sulfo-beta-d-galactopyranose
CC(C)O[P@@](C)(=O)OC[C@H](N)C(O)=O	SGB	o-[(s)-methyl(1-methylethoxy)phosphoryl]-l-serine
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1S	SGC	4-thio-beta-d-glucopyranose
O[C@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@H]1O	SGD	6-thio-alpha-d-glucopyranose
CN1Cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14	SGE	13-methyl-13,14-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridine
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O	SGF	(2s,3r,4e)-2-amino-3-hydroxyoctadec-4-en-1-yl 3-o-sulfo-beta-d-galactopyranoside
C[C@H](NC[C@H](O)C[P](O)(=O)Cc1ccccc1)c2ccc(Cl)c(Cl)c2	SGG	[(2~{s})-3-[[(1~{s})-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]-(phenylmethyl)phosphinic acid
Cc1ccc(cc1C(F)(F)F)n2ccnc2c3ccccc3	SGH	1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenyl-imidazole
NC(=O)CCc1ccc(O)cc1	SGI	3-(4-hydroxyphenyl)propanamide
OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1S	SGJ	1,4-dideoxy-4-thio-nojirimycin
OC(=O)CNCc1ccccn1	SGK	2-(pyridin-2-ylmethylamino)ethanoic acid
OC[C@@H](O)CSO	SGL	1-hydroxy-1-thio-glycerol
OC[C@@H](O)CS	SGM	monothioglycerol
O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O	SGN	2-deoxy-6-o-sulfo-2-(sulfoamino)-alpha-d-glucopyranose
Cc1ccc(cc1)[C@H](CC(O)=O)NC(=O)Cc2ccc3CCCCc3c2	SGO	(3s)-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@H]4O[P@](O)(=S)O[C@@H]34	SGP	guanosine-2',3'-cyclophosphorothioate
CO[P@@](N)(=O)OC[C@H](N)C(O)=O	SGR	o-[(r)-amino(methoxy)phosphoryl]-l-serine
COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	SGS	(e)-(2s,3r,4s,5s,6r)-tetrahydro-3,4,5-trihydroxy-6-(hydroxymethyl)-2h-pyran-2-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)acrylate
NC1=Nc2n(cnc2C(=S)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3	SGT	2-amino-9-{2-deoxy-5-o-[(r)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-d-erythro-pentofuranosyl}-1,9-dihydro-6h-purine-6-thione
C[C@H]1CCC(O)(O)O1	SGU	(5s)-5-methyloxolane-2,2-diol
NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3ncnc(N)c13	SGV	sangivamycin
COc1cccc2C(=O)NC(=Cc12)c3ccc(Cl)cc3	SGW	3-(4-chlorophenyl)-5-methoxyisoquinolin-1(2h)-one
CO[P@](N)(=O)OC[C@H](N)C(O)=O	SGX	o-[(s)-amino(methoxy)phosphoryl]-l-serine
O=CCc1cccc2ccccc12	SGZ	2-naphthalen-1-ylethanal
C[C@]/1(CC(O)=O)[C@H](CCC(O)=O)[C@@H]\2NC/1=C/C3=N[C@@H](C[C@H]4N=C(/C=C/5NC(=C\2)\[C@@](C)(CC(O)=O)[C@@H]/5CCC(O)=O)[C@@H](CC(O)=O)[C@@H]4CCC(O)=O)C(=C3CC(O)=O)CCC(O)=O	SH0	3,3',3'',3'''-[(1r,2s,3s,4s,7s,8s,11s,12s,13s,16s,19s)-3,8,13,17-tetrakis(carboxylatomethyl)-8,13-dimethyl-1,2,3,4,7,8,11,12,13,16,19,20,22,24-tetradecahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate
C[C@H](NC(=O)[C@@H](CO)N[S](=O)(=O)CCc1ccccc1)C(=O)N[C@H](CO)CCCN=C(N)N	SH1	n-[(2-phenylethyl)sulfonyl]-d-seryl-n-[(1s)-4-[(diaminomethylene)amino]-1-(hydroxymethyl)butyl]-l-alaninamide
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1	SH2	(r)-n-(3-((2-(benzo[d][1,3]dioxol-5-yl)ethyl)amino)-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1	SH3	n-[2-(1,3-benzodioxol-5-yl)ethyl]-n~3~-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
C[C@H](O[P]([O-])(=O)Cc1ccc(NC(C)=O)cc1)c2ccccc2	SH4	(1r)-1-phenylethyl 4-(acetylamino)benzylphosphonate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)CCCCCCCBr)[C@@H](O)[C@H]3O	SH5	5'-o-[(s)-[(8-bromooctanoyl)oxy](hydroxy)phosphoryl]adenosine
OC(=O)CCCCCCCBr	SH6	8-bromooctanoic acid
Cc1ccc2OC(=O)C(=Cc2c1)C(=O)Oc3cccc(Cl)c3	SH7	(3-chlorophenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate
Cc1ccc2OC(=O)C(=Cc2c1)C(O)=O	SH8	6-methyl-2-oxidanylidene-chromene-3-carboxylic acid
CCOc1cccc2sc(cc12)C(N)=N	SH9	4-ethoxy-1-benzothiophene-2-carboximidamide
ONC(=O)c1ccccc1O	SHA	salicylhydroxamic acid
COC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	SHB	methyl beta-d-galactopyranuronate
CCCCCCSC[C@H](N)C(O)=O	SHC	s-hexylcysteine
OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	SHD	alpha-d-altropyranose
CC(=O)CCC(O)=O	SHF	laevulinic acid
OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@@H]1O	SHG	2-deoxy-2-fluoro-beta-d-glucopyranose
ONC(=O)CCCCCCC(=O)Nc1ccccc1	SHH	octanedioic acid hydroxyamide phenylamide
N[C@@H](Cc1conc1O)C(O)=O	SHI	(s)-2-amino-3-(3-hydroxy-isoxazol-4-yl)propionic acid
CC1=C(O)C(=O)C=C(O1)C(O)=O	SHL	5-hydroxy-6-methyl-4-oxo-4h-pyran-2-carboxylic acid
OC(=O)CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	SHM	homobiotin
C[C@]1(CC(O)=O)[C@H](CCC(O)=O)c2[nH]c1cc3nc(cc4[nH]c(cc5nc(c2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O	SHN	3,3',3'',3'''-[(7s,8s,12s,13s)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
OCCCCC(O)=O	SHO	5-hydroxylaevulinic acid
N[C@H](C(O)=O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc1	SHP	(4-hydroxymaltosephenyl)glycine
N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O	SHR	n-(5-amino-5-carboxypentyl)glutamic acid
C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)/C=C/CCCCSSCC[S](O)(=O)=O)C(O)=O	SHT	o-phosphono-n-{(2e)-7-[(2-sulfoethyl)dithio]hept-2-enoyl}-l-threonine
CC(=O)CC(=O)CCC(O)=O	SHU	4,6-dioxoheptanoic acid
CCCCCCC(O)=O	SHV	heptanoic acid
CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O	SHW	s-[2-[3-[[(2s)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3r)-3-hydroxyoctanethioate
Cc1nc(nc(N[C@H](Cc2ccccc2)C(N)=O)c1Cl)c3ccccn3	SHX	nalpha-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-d-phenylalaninamide
NC(=N)c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@@H]4C[C@@H](O)CN24)C(=O)N(Cc5ccc6OCOc6c5)C3=O	SHY	4-[(3as,4r,7r,8as,8br)-2-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-1,3-dioxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
O.OO[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4	SI0	[n-(2-{bis[2-(pyridin-2-yl-kappan)ethyl]amino-kappan}ethyl)-5-(2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl)pentanamide](hydrogen peroxido-kappao)hydroxycopper
CCCC[S](=O)(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NCc1ccc(cc1)C(N)=N	SI1	n-(butylsulfonyl)-d-seryl-n-{4-[amino(imino)methyl]benzyl}-l-alaninamide
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	SI2	o-sialic acid (chair conformation)
CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO	SI3	5-(acetylamino)-3,5-dideoxy-d-glycero-d-galacto-non-2-ulosonic acid
[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN(CCc3ccccn3)CCc4ccccn4	SI4	[cuii(biot-pr-dpea)]2+
Cn1cc(cn1)[C@H]2C[C@H]3CSC(=N[C@]3(CO2)c4ccc(F)cc4F)N	SI5	(4ar,6r,8as)-8a-(2,4-difluorophenyl)-6-(1-methyl-1h-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
NC1=N[C@]2(CO[C@H](C[C@H]2CS1)c3c[nH]nc3)c4ccc(F)cc4F	SI6	(4ar,6r,8as)-8a-(2,4-difluorophenyl)-6-(1h-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
O.[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4	SI7	[n-(2-{bis[2-(pyridin-2-yl-kappan)ethyl]amino-kappan}ethyl)-5-(2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl)pentanamide](hydroxy)copper
OO[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4	SI8	[n-(2-{bis[2-(pyridin-2-yl-kappan)ethyl]amino-kappan}ethyl)-5-(2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl)pentanamide](hydrogen peroxido-kappao)copper
[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCN(CCc3ccccn3)CCc4ccccn4	SI9	[cuii(biot-bu-dpea)]2+
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	SIA	n-acetyl-alpha-neuraminic acid
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23)C(O)=O	SIB	(2s)-2-amino-4-({[(2s,3s,4r,5r)-3,4-dihydroxy-5-(6-oxo-1,6-dihydro-9h-purin-9-yl)tetrahydrofuran-2-yl]methyl}thio)butanoic acid
N[C@H]1CC(=O)N([C@@H](CS)C(O)=O)C1=O	SIC	(2r)-2-[(3s)-3-amino-2,5-dioxopyrrolidin-1-yl]-3-sulfanylpropanoic acid
CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CSC(C)=O)C(O)=O	SID	methyl 9-s-acetyl-5-acetamido-3,5-dideoxy-9-thio-d-glycero-alpha-d-galacto-non-2-ulopyranosidonic acid
CCCCCCCCCCn1c2cc(O[S](N)(=O)=O)ccc2cc1c3ccc(O[S](N)(=O)=O)cc3	SIE	sulfamic acid 1-decyl-2-(4-sulfamoyloxyphenyl)-1h-indol-6-yl ester
C[Si](C)(C)[C@H](CC(O)=O)C(O)=O	SIF	3-trimethylsilylsuccinic acid
COc1cc(OC)c2C(=O)C(=C(CC[C@@H](C)[C@@H](C)[C@@H](C)[C@@H](C)\C=C\C=C\C(C)=C\C)Oc2c1O)C	SIG	stigmatellin
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](C[C@]12C)OC(=O)CCC(O)=O	SIH	progesterone-11-alpha-ol-hemisuccinate
CC(=O)Nc1ccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)cc1	SII	n-(4-{[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]dec-3-en-8-yl]methyl}phenyl)acetamide
C1CCC2(CCN(CC2)c3ncnc4[nH]cnc34)NC1	SIJ	6-(1,9-diazaspiro[5.5]undecan-9-yl)-9h-purine
O[S](=O)(=O)C[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)NCC3=C4C=CC5=Cc6ccc7n6[Fe]([N@@]45)[N@@]8C(=Cc9nc3cc9)C=CC8=C7CNC(=O)[C@H](C[S](O)(=O)=O)NC(=O)CCCC[C@@H]%10SC[C@@H]%11NC(=O)N[C@H]%10%11	SIK	bis-biotinylated iron-porphyrin
CC1(C)OC[C@H](CO[P@@](O)(=O)CCCCC=C)O1	SIL	[(4s)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12	SIM	simvastatin acid
OC(=O)CCC(O)=O	SIN	succinic acid
CO[C@@]1(C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)COC(C)=O)C(O)=O	SIO	methyl 4,9-di-o-acetyl-5-acetamido-3,5-dideoxy-d-glycero-alpha-d-galacto-non-2-ulopyranosidonic acid
Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4	SIP	8-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
COC(=O)N1C[C@@H]2C[C@H]1CN2c3cc(cc(n3)N4CC5CC4C5)c6cnc(N)c(OC(F)F)n6	SIQ	methyl (1s,4s)-5-{(4p)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl]-6-[(1r,4r)-2-azabicyclo[2.1.1]hexan-2-yl]pyridin-2-yl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=[N@@+]3C1=CC4=[N@@+]5C(=Cc6n7c(C=C8[N@](C(=C2)C(=C8CCC(O)=O)CC(O)=O)[Co@@++]357)c(CCC(O)=O)c6CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O	SIR	cobalt sirohydrochlorin
CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(=CC[C@H]3N)CN)[C@@H]2O	SIS	(1s,2s,3r,4s,6r)-4,6-diamino-3-{[(2s,3r)-3-amino-6-(aminomethyl)-3,4-dihydro-2h-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-c-methyl-3-(methylamino)-beta-l-arabinopyranoside
COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3O)C4=C(C[C@H](O)[C@]4(C)\C=C1\2)[C@H](C)COC(C)=O	SIT	de-acetylated fusicoccin
C[C@H]([C@H](NC(=O)Cc1ccc2CCCCc2c1)c3ccc(C)cc3)C(O)=O	SIU	(2r,3s)-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid
O[C@H]1CO[C@@]2(O)[C@@H]1OC(=O)C2(O)O	SIV	(3as,6s,6ar)-3,3,3a,6-tetrahydroxytetrahydrofuro[3,2-b]furan-2(3h)-one (non-preferred name)
O.O.O.O.O.O.O.O.O.O.O.O.O1[W]234O[W]567O[W]89%10O[W]1%11%12O[W]%13%14(O8)O[W]%15%16%17O[W]%18(O2)(O%11)O[W]%19%20(O[W]%21(O3)(O5)O[W]%22%23(O%19)O[W]%24(O6)(O9)O[W](O%13)(O%15)(O%22)[O]%23%24[Si]([O]47%21)([O]%10%12%14)[O]%16%18%20)O%17	SIW	keggin (sta)
Fc1ccc(cc1CC(=O)NCCc2c[nH]nc2)[C@@H]3CCNC[C@H]3COc4ccc5OCOc5c4	SIX	2-{5-[(3s,4r)-3-{[(2h-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluorophenyl}-n-[2-(1h-pyrazol-4-yl)ethyl]acetamide
COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3O)C4=C(C[C@H](O)[C@]4(C)\C=C1\2)C(C)C	SIY	(2~{s},3~{r},4~{s},5~{s},6~{r})-2-[[(1~{e},3~{r},4~{s},8~{r},9~{r},10~{r},11~{s},14~{s})-14-(methoxymethyl)-3,10-dimethyl-4,9-bis(oxidanyl)-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol
OC[C@H]1O[C@@H](O)[C@H](NC(=O)C(F)F)[C@@H](O)[C@H]1O	SIZ	2-deoxy-2-[(difluoroacetyl)amino]-beta-d-galactopyranose
CN1CC[C@@H](COc2cnc(cc2c3ccn4nc(NC(=O)C5CC5)cc4c3)C#N)C1	SJ0	n-[(5p,8r)-5-(2-cyano-5-{[(3r)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CC(C)COC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C=O	SJ1	n-(isobutoxycarbonyl)-d-seryl-n-((1s)-4-{[amino(imino)methyl]amino}-1-formylbutyl)-l-alaninamide
CN([C@H](CO)CCCNC(N)=N)C(C)=O	SJ2	~{n}-[(2~{s})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{n}-methyl-ethanamide
C[C@@H](O)CCC(O)=O	SJ3	(4r)-4-hydroxypentanoic acid
COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@@H]4COC(C)(C)O[C@H]4[C@H](O)[C@H]3O)C5=C(C[C@H](O)[C@]5(C)C[C@H]12)C(C)C	SJ4	fusicoccin j-acetonide
O[C@@H]1CNC[C@@H]([C@H]1O)C(O)=O	SJ5	(3s,4r,5r)-4,5-dihydroxypiperidine-3-carboxylic acid
Cc1ccc2nc(oc2c1)c3ccc(CNC(=O)c4cccnc4)cc3	SJ6	n-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide
OC(=O)/C=C/c1ccc(F)cc1	SJ8	(~{e})-3-(4-fluorophenyl)prop-2-enoic acid
OC(=O)c1cc2cc(ccc2n1Cc3ccc(Cl)c(F)c3)C(=O)NCc4ccccc4	SJ9	5-(benzylcarbamoyl)-1-[(4-chloro-3-fluorophenyl)methyl]-1h-indole-2-carboxylic acid
C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(C)=C	SJA	amorphadiene
COC[C@H]1CC[C@@]\2(C)C[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3O)C4=C(C[C@H](O)[C@]4(C)\C=C1\2)[C@H](C)CN5CCCCC5	SJC	fusicoccin 31
COc1ccc(N[S](=O)(=O)c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)c(F)c1	SJD	3,5-bis(fluoranyl)-~{n}-[3-[(2-fluoranyl-4-methoxy-phenyl)sulfamoyl]phenyl]benzamide
CON[C@@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(OC(=O)NCCN[S](=O)(=O)c3ccccc3[N](=O)=O)C(=O)[C@H](C)[C@H](OC(=O)CC(C)C)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C)O4)[C@@H]2C)[C@@H](C)CO[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5OC)[C@@H]1O	SJE	(2r,3s,4r,5r,7s,9s,10s,11r,12s,13r)-12-(((2r,4r,5s,6s)-4,5-dihydroxy-4,6-dimethyltetrahydro-2h-pyran-2-yl)oxy)-2-((s)-1-(((2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)propan-2-yl)-10-(((2s,3r,4r,6r)-3-hydroxy-4-(methoxyamino)-6-methyltetrahydro-2h-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-((2-nitrophenyl)sulfonamido)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate
OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)COc4ccc(Cl)c(Cl)c4	SJF	(1s,3ar,6as)-2-[(3,4-dichlorophenoxy)acetyl]-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide
CCOC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc12	SJG	ethyl ~{n}-[6-methyl-5-[3-[2-[[(3~{s})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate
CO\N=C1/C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(OC(=O)NCCn3c(C)ncc3[N+]([O-])=O)C(=O)[C@H](C)[C@H](OC(=O)CC(C)C)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C)O4)[C@@H]2C)[C@@H](C)CO[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5OC)[C@@H]1O	SJH	(2r,3s,4r,5r,7s,9s,10s,11r,12s,13r)-12-(((2r,4r,5s,6s)-4,5-dihydroxy-4,6-dimethyltetrahydro-2h-pyran-2-yl)oxy)-2-((s)-1-(((2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)propan-2-yl)-10-(((2s,3r,6r,e)-3-hydroxy-4-(methoxyimino)-6-methyltetrahydro-2h-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-(2-methyl-5-nitro-1h-imidazol-1-yl)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate
CCNC(=O)c1ccc2n([C@H]3CCN(C[C@@H]3C)CC4(O)CCCCC4)c(C)nc2c1	SJI	n-ethyl-1-{(3s,4s)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl}-2-methyl-1h-benzimidazole-5-carboxamide
COc1ccc(cc1)c2ocnc2C(=O)NCc3ccncc3	SJJ	5-(4-methoxyphenyl)-n-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
SCCNC(=O)C1=CN=C2SCCN2C1=O	SJK	5-oxidanylidene-~{n}-(2-sulfanylethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3cc(F)c(cc3F)c4cccc(C)n4	SJL	8-(4-azanylbutyl)-6-[2,5-bis(fluoranyl)-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
CC#CC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc12	SJM	~{n}-[6-methyl-5-[3-[2-[[(3~{s})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]but-2-ynamide
Cc1ccc2C(=O)C(=CNc2n1)C(O)=O	SJN	4-hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2c(C)nc3C(=O)NC(=Nc23)N	SJO	[(2r,3r,4r,5r)-5-(2-azanyl-8-methyl-6-oxidanylidene-1h-purin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
NC[C@@H](F)[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)CC[C@H]4N)[C@H]3O)[C@H]1O	SJP	(2r,3r)-4-amino-n-[(1r,2s,3r,4r,5s)-5-amino-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-d-erythro-hexopyranosyl)oxy]-3-{[3-o-(2,6-diamino-2,3,4,6-tetradeoxy-beta-l-threo-hexopyranosyl)-beta-d-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide
FC1(F)CCC(CC1)CN2CCN(CC2=O)C3=C(Cl)C(=O)NN=C3	SJQ	4-[4-[[4,4-bis(fluoranyl)cyclohexyl]methyl]-3-oxidanylidene-piperazin-1-yl]-5-chloranyl-1~{h}-pyridazin-6-one
COc1ccc(cc1)C(=O)Nc2ccccn2	SJR	4-methoxy-n-(pyridin-2-yl)benzamide
OC1CCN(CC1)C2=NC(=CC(=O)N2)c3[nH]nc4ncc(cc34)c5c(F)cccc5F	SJS	4-[5-[2,6-bis(fluoranyl)phenyl]-2~{h}-pyrazolo[3,4-b]pyridin-3-yl]-2-(4-oxidanylpiperidin-1-yl)-1~{h}-pyrimidin-6-one
CO[C@]1(C)C[C@](C)(O)[C@H](O)[C@H](O1)/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@@H](C[C@@H]2C)NC(=O)\C=C/[C@H](C)OC(C)=O	SJT	spliceostatin a (form ii)
OC(=O)Cc1occc1	SJU	(furan-2-yl)acetic acid
COC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc12	SJV	methyl ~{n}-[6-methyl-5-[3-[2-[[(3~{s})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate
OC(=O)CCc1cccnc1	SJW	3-pyridin-3-ylpropanal
CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3ccc(cc3Cl)c4cccc(C)n4	SJX	8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
Cc1ccc2oc(C#Cc3sccc3)c(CC(O)=O)c2c1	SJY	2-[5-methyl-2-(2-thiophen-2-ylethynyl)-1-benzofuran-3-yl]ethanoic acid
Cc1c(cccc1c2cc(/C=C/C(O)=O)ccc2O)c3ccccc3	SJZ	(~{e})-3-[3-(2-methyl-3-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid
Oc1cc2[C@H](CNCCc2c(Cl)c1O)c3ccccc3	SK0	(1r)-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1h-3-benzazepine-7,8-diol
C[C@H](NC(=O)[C@@H](CO)N[S](=O)(=O)Cc1ccccc1)C(=O)NCc2ccc(cc2)C(N)=N	SK1	n-(benzylsulfonyl)-d-seryl-n-{4-[amino(imino)methyl]benzyl}-l-alaninamide
CNC(=O)[C@@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)OCc3ccccc3	SK2	(3r)-methylcarbamoyl-7-sulfoamino-3,4-dihydro-1h-isoquinoline-2-carboxylic acid benzyl ester
O[C@H]1[C@@H](O)[C@@H](O)[C@@H](NCc2ccccc2)[C@H]1O	SK3	(1r,2r,3s,4s,5r)-5-(benzylamino)cyclopentane-1,2,3,4-tetrol
COc1cccc(Nc2c(cnc3ccc(cc23)[S](C)(=O)=O)C(N)=O)c1	SK4	4-[(3-methoxyphenyl)amino]-6-(methylsulfonyl)quinoline-3-carboxamide
FC(F)(F)c1ccc(cc1)C(=O)\C=C\c2ccccc2	SK5	(e)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one
Cc1cc(N)nc(CCc2cc(NCCc3ccccn3)cc(c2)C#N)c1	SK6	3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile
CN1C(=O)NC(=O)C(=C1C=C(CO)CO)C	SK7	6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-dimethylpyrimidine-2,4(1h,3h)-dione
Fc1ccc(cc1)c2nc3SCCn3c2c4ccncc4	SK8	6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole
CN1CCc2c(Cl)c(O)c(O)cc2[C@H](C1)c3cccc(C)c3	SK9	(1r)-6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1h-3-benzazepine-7,8-diol
Clc1ccc2CCNCc2c1Cl	SKA	7,8-dichloro-1,2,3,4-tetrahydroisoquinoline
FC(F)(F)c1cccc(c1)C(=O)/C=C/c2ccccc2	SKB	(e)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one
CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ncccc3c4ccc(Cl)cc4)c5cc(F)ccc5F	SKC	(2e,4ar,7as)-6-[3-(4-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4h-pyrrolo[3,4-d]pyrimidin-4-one
CC(=O)N[C@@H]1[C@@H](O)C[C@]2(O[C@H]([C@H](O)CO)[C@@H]1O2)C(O)=O	SKD	2-acetylamino-7-(1,2-dihydroxy-ethyl)-3-hydroxy-6,8-dioxa-bicyclo[3.2.1]octane-5-carboxylic acid
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)cccc3F	SKE	4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1h-1,2,4-triazol-3-yl}amino)benzenesulfonamide
N[S](=O)(=O)c1ccc2CCNCc2c1	SKF	1,2,3,4-tetrahydro-isoquinoline-7-sulfonic acid amide
CC(C)[C@H](C)[C@H](N)C(O)=O	SKG	 4-methylisoleucine
C[C@@](O)(CC(O)=O)CC(=O)NCCCC[C@H](N)C(O)=O	SKH	(3~{s})-5-[[(5~{s})-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]amino]-3-methyl-3-oxidanyl-5-oxidanylidene-pentanoic acid
COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC	SKI	6,7-dimethoxy-n-(4-phenoxyphenyl)quinazolin-4-amine
CCC[C@@H](C)[C@H](N)C(O)=O	SKJ	beta-methylnorleucine
Cc1cc2ncc(cn2n1)C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N	SKK	n-[2-({2-[(2s)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
Cc1ccc2oc(nc2c1)c3ccc(NC(=O)c4cc(ccc4Cl)[N+]([O-])=O)cc3	SKL	2-chloro-n-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide
O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O	SKM	(3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid
CCc1cccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3)B(O)O)c1	SKN	((r)-2-(3-ethylphenyl)-1-((s)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)ethyl)boronic acid
CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)n1	SKO	n'-[6-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]pyridin-2-yl]-n,n'-dimethyl-ethane-1,2-diamine
C[C@](O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O)(O[P](O)(O)=O)C(O)=O	SKP	5-(1-carboxy-1-phosphonooxy-ethoxyl)-4-hydroxy-3-phosphonooxy-cyclohex-1-enecarboxylic acid
ClC1=C(C=NNC1=O)N2CCN(C3CCCCC3)C(=O)C2	SKQ	5-chloranyl-4-(4-cyclohexyl-3-oxidanylidene-piperazin-1-yl)-1~{h}-pyridazin-6-one
COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O)C3=C(C[C@H](O)[C@]3(C)\C=C1\2)[C@H](C)CNC(C)=O	SKR	~{n}-[(2~{s})-2-[(1~{e},3~{r},4~{s},8~{r},9~{r},10~{r},11~{s},14~{s})-14-(methoxymethyl)-3,10-dimethyl-4,8,9-tris(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]ethanamide
O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C(O)=O	SKT	(3~{r},4~{r},5~{r})-5-[(~{e})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid
COC(=O)c1sc(cc1N[S](=O)(=O)c2cccc(c2)[S](O)(=O)=O)c3ccc(Cl)cc3	SKU	3-[[5-(4-chlorophenyl)-2-methoxycarbonyl-thiophen-3-yl]sulfamoyl]benzenesulfonic acid
CC(C)[C@@H](NC(=O)c1cc(ccc1F)C(F)(F)F)C(=O)N2CCC3(CC2)N(C(=O)N(C)C3=O)c4ccc5n[nH]cc5c4	SKV	2-fluoranyl-~{n}-[(2~{r})-1-[1-(2~{h}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide
C[C@]1(CCSC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2	SKW	~{n}-[3-[(4~{s})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide
CCN(CC)c1ccc2C=C(C(=O)NC[C@](O)(Cn3cncn3)c4ccc(F)cc4F)C(=O)Oc2c1	SKX	7-(diethylamino)-n-[(2s)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1h-1,2,4-triazol-1-yl)propyl]-2-oxo-2h-1-benzopyran-3-carboxamide
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2cc(nn2)c3ccc4ccccc4c3	SKY	1-beta-d-glucopyranosyl-4-naphthalen-2-yl-1h-1,2,3-triazole
C=C1O[Fe]2345O[N@@]1CCCNC(=O)CC(CC(=O)NCCC[N@@](O2)C(=C)O3)(O4)C(=O)O5	SKZ	[2-(hydroxy-kappao)-4-[(3-{(hydroxy-kappao)[1-(hydroxy-kappao)ethenyl]amino}propyl)amino]-2-{2-[(3-{(hydroxy-kappao)[1-(hydroxy-kappao)ethenyl]amino}propyl)amino]-2-oxoethyl}-4-oxobutanoato(6-)-kappao]iron
C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O	SL0	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-chromen-3-yl 3,4-di-o-acetyl-6-deoxy-alpha-l-mannopyranoside
NC(=N)NCCC[C@H](NC(=O)CN1C(=O)[C@@H](N[S](=O)(=O)Cc2ccccc2)N=C(c3ccccc3)c4ccccc14)C=O	SL1	n-((1s)-4-{[amino(imino)methyl]amino}-1-formylbutyl)-2-{(3r)-3-[(benzylsulfonyl)amino]-2-oxo-5-phenyl-2,3-dihydro-1h-1,4-benzodiazepin-1-yl}acetamide
CC1(C)C=C(C(=O)O[C@@H]2C[C@@H](CO[P@@](O)(=O)O[P](O)(O)=O)O[C@H]2n3cnc4c(N)ncnc34)C(C)(C)N1O	SL2	3'-deoxy-2'-o-(2,2,5,5-tetramethyl-1-oxyl-pyrrolin-3-yl) adenosine 5'-diphosphate
CC1(C)C=C(C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34)C(C)(C)N1O	SL3	2'-deoxy-3'-o-(2,2,5,5-tetramethyl-1-oxyl-pyrrolin-3-yl) adenosine 5'-diphosphate
CC(C)(C)[C@@H]1N(Cc2ccc(F)c(c2)C#N)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34	SL4	5-[[(2~{s})-4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-2-~{tert}-butyl-3-oxidanyl-5-oxidanylidene-2~{h}-pyrrol-1-yl]methyl]-2-fluoranyl-benzenecarbonitrile
C[C@H]1O[C@@H](COCCO)N[C@@H]1C(O)=O	SL5	(2s,4s,5r)-2-[(2-hydroxyethoxy)methyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
OC(=O)C(/O)=C/C(=O)C1(CCN(CC1)CC2CCCCC2)Cc3ccc(Cl)cc3	SL6	(z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoic acid
CN(C)c1noc(n1)c2cccc(CNc3ccc4n[nH]c(C(O)=O)c4c3)c2O	SL7	5-[[3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-oxidanyl-phenyl]methylamino]-2~{h}-indazole-3-carboxylic acid
C[C@]1(CO[C@](C)(C(=N1)N)C(F)(F)F)c2cccc(NC(=O)c3ccc(Br)cn3)c2	SL8	~{n}-[3-[(3~{r},6~{r})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{h}-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide
CC(=O)N[C@@H](CCCCNC(=N)CS)C(N)=O	SL9	(2~{s})-2-acetamido-6-(2-sulfanylethanimidoylamino)hexanamide
CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C=O	SLA	omuralide, open form
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	SLB	n-acetyl-beta-neuraminic acid
OC(=O)[C@@H]1CCCN1C(=O)C(=C)C[SeH]	SLC	seleno-captopril
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(\C=C\CCCNC(=O)C\C=C/3C(=NC(=O)NC/3=O)C)c(F)c2	SLD	(3z)-n-[(4e)-5-(4-{(5s)-5-[(acetylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl}-2-fluorophenyl)pent-4-en-1-yl]-3-(4-methyl-2,6-dioxo-1,6-dihydropyrimidin-5(2h)-ylidene)propanamide
CC(C)C[C@H](CS)C(O)=O	SLE	2-(thiomethylene)-4-methylpentanoic acid
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC	SLF	sulfate-3-d-galactosyl-beta-1-1-n-stearoyl-d-sphingosine
CN(Cc1ccc(F)cc1c2ccc(C(O)=O)c(Cl)c2)C(=O)c3[nH]c4cc(Cl)ccc4c3	SLG	2-chloranyl-4-[2-[[(6-chloranyl-1~{h}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid
O=C[C@H](Cc1[nH]cnc1)NC[C@H]2C[C@@H]3CCCC[C@H]3CN2C(=O)CCNc4ccccc4	SLH	(2s)-3-(1h-imidazol-5-yl)-2-({[(3r,4as,8ar)-2-(n-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal
Oc1ccccc1C(=O)Nc2ccccc2	SLI	2-hydroxy-n-phenylbenzamide
CCCOc1ncccc1CN(C)c2ccc3n[nH]c(C(O)=O)c3c2	SLJ	5-[methyl-[(2-propoxypyridin-3-yl)methyl]amino]-2~{h}-indazole-3-carboxylic acid
Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C@]3(C)CO[C@](C)(C(=N3)N)C(F)(F)F)C#N	SLK	~{n}-[3-[(3~{r},6~{r})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{h}-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide
N[C@@H](CCCCNC(=O)CCC(O)=O)C(O)=O	SLL	(2s)-2-azanyl-6-[(4-hydroxy-4-oxo-butanoyl)amino]hexanoic acid
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(N)=O	SLM	(2s,4s,5r,6r)-5-acetamido-2,4-dihydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
CC1(C)C[C@@H](C(=O)NC[C@H](CNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-])O[P@](O)(=O)O[P](O)(O)=O)C(C)(C)N1O	SLN	1-(4-azido-2-nitrophenyl)amino-3-(1-oxyl-2,2,5,5-tetramethylpyrrolidinyl-3-carbamido)-2-propyldisphosphate
CC\1=C(CC(O)=O)c2cc(F)ccc2C\1=C\c3ccc(cc3)[S](C)(=O)=O	SLO	2-[(3z)-6-fluoranyl-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanoic acid
OC(=O)CC[SeH]	SLP	3-selanylpropanoic acid
CC[C@@H](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1	SLQ	(2s)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9h-purin-2-yl}amino)butan-1-ol
CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@H]1O)C(O)=O	SLR	(3r,4r)-3-hydroxy-2-[(1s)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxo-d-proline
NC(=O)c1ccc2OCCCc2c1	SLS	3,4-dihydro-2~{h}-chromene-6-carboxamide
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	SLT	5-(acetylamino)-3,5-dideoxynon-2-ulopyranonosyl-(2->3)-beta-d-lyxo-hexopyranosyl-(1->4)hexopyranose
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4csc(n4)c5sc6cc(O)ccc6n5)[C@@H](O)[C@H]3O	SLU	5'-o-[n-(dehydroluciferyl)-sulfamoyl] adenosine
CCCc1ccc(NC(C)=O)cc1O	SLV	~{n}-(3-oxidanyl-4-propyl-phenyl)ethanamide
CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@@H]2[C@H]3C[C@@H](C[C@@H]23)Oc4ccnc5ccccc45	SLW	4-chloranyl-n-[(1r)-1-[(1s,5r)-3-quinolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
COc1ccc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc2c1O	SLX	(13as)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6h-isoquino[3,2-a]isoquinoline-2,9-diol
NCc1ccccc1Oc2ccccc2	SLY	(2-phenoxyphenyl)methanamine
NCCSC[C@H](N)C(O)=O	SLZ	l-thialysine
[Sm+3]	SM	samarium (iii) ion
C[C@H](NC(=O)[C@@H](CO)N[S](=O)(=O)Cc1ccccc1)C(=O)NCc2ccc(NC(N)=N)cc2	SM1	n-(benzylsulfonyl)-d-seryl-n-(4-{[amino(imino)methyl]amino}benzyl)-l-alaninamide
OB(O)[C@@H](NC(=O)Cc1sccc1)c2cccc(c2)C(O)=O	SM2	(1r)-1-(2-thienylacetylamino)-1-(3-carboxyphenyl)methylboronic acid
OB(O)[C@@H](NC(=O)Cc1sccc1)c2ccccc2	SM3	(1r)-1-(2-thienylacetylamino)-1-phenylmethylboronic acid
OB(O)[C@@H](NC(=O)Cc1sccc1)c2cccc(/C=C/C(O)=O)c2	SM4	(1r)-1-(2-thiophen-2-yl-acetylamino)-1-(3-(2-carboxyvinyl)-phenyl) methylboronic acid
O/N=C/1CCc2cc(ccc/12)c3cn(nc3c4ccncc4)C5CCNCC5	SM5	(1e)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1h-pyrazol-4-yl)-2,3-dihydro-1h-inden-1-one oxime
CCOC(=O)c1sc2cnccc2c1NC3=CC4=CCC(=C4C=C3)NO	SM6	ethyl 3-{[1-(hydroxyamino)-2h-inden-5-yl]amino}thieno[2,3-c]pyridine-2-carboxylate
C1CC(CCN1)n2cc(C3=CC4=CC5=CN=NC5=C4C=C3)c(n2)c6ccncc6	SM7	6-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1h-pyrazol-4-yl]indeno[1,2-c]pyrazole
C[C@H]1O[C@H](C[C@@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)NC2=C(O)c3ccc(O)c(Cl)c3OC2=O)[C@@H]1OC(C)=O)c4ccc5C(=O)[C@@]67O[C@@]6([C@@H](O)C[C@]8(O)CC(=CC(=O)[C@]78O)C)[C@@H](O)c5c4O	SM8	simocyclinone d8
CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCN(C2)c3ncnc4ccccc34)C1)[S](=O)(=O)c5c(C)cccc5C	SM9	n-(2-ethoxyethyl)-n-{(2s)-2-hydroxy-3-[(5r)-2-(quinazolin-4-yl)-2,7-diazaspiro[4.5]dec-7-yl]propyl}-2,6-dimethylbenzenesulfonamide
CO[C@@H](\C=C\C=C\C(C)=C\C)[C@@H](C)[C@@H](OC)[C@@H](C)CCC1=C(C)C(=O)c2c(OC)cc(OC)c(O)c2O1	SMA	stigmatellin a
CC[C@H](C)C(O)=O	SMB	2-methylbutanoic acid
CSC[C@H](N)C(O)=O	SMC	s-methylcysteine
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O	SMD	methyl-2-s-(alpha-d-mannopyranosyl)-2-thio-alpha-d-mannopyranoside
C[S@@](=O)CC[C@H](N)C(O)=O	SME	methionine sulfoxide
N[C@@H](Cc1ccc(C[S](O)(=O)=O)cc1)C(O)=O	SMF	4-sulfomethyl-l-phenylalanine
CSCC[C@@H](NC(=O)CCC(O)=O)C(O)=O	SMG	n-succinyl methionine
CCOCCN(C[C@@H](O)CN1CCC[C@]2(C1)CC(=O)c3cc(O)ccc3O2)[S](=O)(=O)c4c(C)cccc4C	SMH	n-(2-ethoxyethyl)-n-{(2s)-2-hydroxy-3-[(2r)-6-hydroxy-4-oxo-3,4-dihydro-1'h-spiro[chromene-2,3'-piperidin]-1'-yl]propyl}-2,6-dimethylbenzenesulfonamide
CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3(O)O)O[C@@H]2[C@H]1O	SMI	spectinomycin
CC[C@H](N)C(=O)N[C@H]1[C@@H](CCN)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4	SMK	(3s,6s,7r,9as)-6-{[(2s)-2-aminobutanoyl]amino}-7-(2-aminoethyl)-n-(diphenylmethyl)-5-oxooctahydro-1h-pyrrolo[1,2-a]azepine-3-carboxamide
C[S](=O)(=O)c1ccccc1	SML	phenyl methyl sulfone
COC(=O)[C@@H](N)CC[SH](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	SMM	s-adenosylmethionine methyl ester
O[C@H](C(O)=O)c1ccccc1	SMN	(s)-mandelic acid
O=[Mo](=O)=S	SMO	dioxosulfidomolybdenum(vi) ion
C[P@](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc23	SMP	2'-deoxy-adenosine-5'-sp-monomethylphosphonate
C[C@H]1O[C@H](C[C@@H](OC(=O)\C=C\C=C\C=C\C=C\C(O)=O)[C@@H]1OC(C)=O)c2ccc3C(=O)[C@@]45O[C@@]4([C@@H](O)C[C@]6(O)CC(=CC(=O)[C@]56O)C)[C@@H](O)c3c2O	SMQ	simocyclinone c4
CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCc3c(O2)ccc4[nH]ncc34)C1)[S](=O)(=O)c5c(C)cccc5C	SMR	n-{(2s)-3-[(3s)-8',9'-dihydro-1h,3'h-spiro[piperidine-3,7'-pyrano[3,2-e]indazol]-1-yl]-2-hydroxypropyl}-n-(2-ethoxyethyl)-2,6-dimethylbenzenesulfonamide
CC1(C)O[C@H]2[C@@H]3O[S](=O)(=O)O[C@@H]3CO[C@@]2(CO[S](N)(=O)=O)O1	SMS	sulfamic acid 2,3-o-(1-methylethylidene)-4,5-o-sulfonyl-beta-fructopyranose ester
CSCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O	SMT	2'-[(methylthio)ethyloxy]-thymidine-5'-monophosphate
c1ccc(cc1)C2=C3C=CC4=[N@+]3[Mn@@]56n7c(ccc27)C=C8C=CC(=[N@+]58)C(=C9C=CC(=C4)[N@@]69)c%10ccccc%10	SMU	[5,15-diphenylporphyrinato(2-)-kappa~4~n~21~,n~22~,n~23~,n~24~]manganese
NC(=S)c1sccc1	SMV	thiophene-2-carbothioamide
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(O)(OC[C@H](N)C(O)=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCC\C=C/CCCCCCCC	SMW	(2s)-2-amino-3-[[[(2r,3s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-[(2r)-2,3-bis[[(z)-octadec-9-enoyl]oxy]propoxy]-dihydroxy-lambda^5-phosphanyl]oxy-propanoic acid
Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)=O	SMX	(6r,7r)-7-{[(2r)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1h-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
C[C@@H]1SCc2ncnc(N3CCN(CC3)C(=O)[C@H](N)Cc4c[nH]c5ccccc45)c12	SMY	(2r)-3-(1h-indol-3-yl)-1-{4-[(5s)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine
CSC(=N)NCCC[C@H](N)C(O)=O	SMZ	n~5~-[(e)-imino(methylsulfanyl)methyl]-l-ornithine
CCC[C@H](NC(=O)CCC(O)=O)C(O)=O	SN0	n-(3-carboxypropanoyl)-l-norvaline
OC(=O)\C=C\c1ccc(O)cc1O	SN1	2,4-dihydroxy-trans cinnamic acid
NC(=O)c1cc(N(CCCl)CCCl)c(cc1[N+]([O-])=O)[N+]([O-])=O	SN2	5-[bis-2(chloro-ethyl)-amino]-2,4-dintro-benzamide
CO[C@H](CO[S](O)(=O)=O)C(=O)N[C@H]([C@H](Cl)C(C)C)C(=O)N1[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C[C@H]1C(=O)NCCC3=CCN(C3)C(N)=N	SN3	(r)-3-((2s,3r)-1-((2s,3ar,5s,6s,7as)-2-(2-(1-carbamimidoyl-2,5-dihydro-1h-pyrrol-3-yl)ethylcarbamoyl)-5,6-dihydroxyocta hydro-1h-indol-1-yl)-3-chloro-4-methyl-1-oxopentan-2-ylamino)-2-methoxy-3-oxopropyl hydrogen sulfate
COc1ccc(cn1)C(N)=S	SN4	6-methoxypyridine-3-carbothioamide
CC(=S)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	SN5	2-deoxy-2-(ethanethioylamino)-beta-d-glucopyranose
C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1	SN6	1-methyl-4-[4-[4-(4-(1-methylquinolinium)amino)benzamido]anilino]pyridinium
C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3N)cc2)cc1	SN7	4-[4-[2-amino-4-[4,6-(n-methylquinolinium)amino]benzamido]anilino]-n-methylpyridinium mesylate
CN1CCC(CC1)N[C@@H]2CC[C@@H](CC2)NC(=O)[C@@H]3CC[C@H](CC3)NC4=CCN(C)c5ccc(C)cc45	SN8	1,6-dimethyl-4-(4-(4-(1-methylpyridinium-4-ylamino)phenylcarbamoyl)phenylamino)quinolinium
COc1cccc2C(=CCN(C)c12)N[C@@H]3CC[C@@H](CC3)C(=O)N[C@@H]4CC[C@H](CC4)NC5CCN(C)CC5	SN9	8-methoxy-1-methyl-4-(4-(4-(1-methylpyridinium-4-ylamino)phenylcarbamoyl)phenylamino)quinolinium
NC(=O)C(CS)NC(=O)CCCCCNC(=O)[C@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)Cc2ccc(cc2)C(F)(F)[P](O)(O)=O	SNA	n-{1-[5-(1-carbamoyl-2-mercapto-ethylcarbamoyl)-pentylcarbamoyl]-2-[4-(difluoro-phosphono-methyl)-phenyl]-ethyl}-3-{2-[4-(difluoro-phosphono-methyl)-phenyl]-acetylamino}-succinamic acid
COc1cc2CCN=C(c3cccc(Br)c3)c2cc1Cl	SNB	1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline
N[C@@H](CSN=O)C(O)=O	SNC	s-nitroso-cysteine
NC(=S)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	SND	thionicotinamide-adenine-dinucleotide
CC(C)[C@@]12CCC(=C)[C@@H]1C2	SNE	sabinene
[Ni]|1|2|3|N(=Cc4ccccn|14)C[C@@H](C)N|2=Cc5ccccn|35	SNF	(n1e, n2e)-n1, n2-bis(pyridine-2-ylmethylene)propane-1,2-diamine, nickel(ii) salt
C[Se][C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	SNG	methyl 2-acetamido-2-deoxy-1-seleno-beta-d-glucopyranoside
CC(=O)c1sc(cc1)c2sc(C(O)=O)c(N[S](=O)(=O)c3ccc(C)cc3C)c2	SNH	5'-acetyl-4-{[(2,4-dimethylphenyl)sulfonyl]amino}-2,2'-bithiophene-5-carboxylic acid
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=[Se])NC=Nc23	SNI	9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purine-6-thione
O=C1CC(=NN1c2ccccc2)c3ccccc3	SNJ	2,5-diphenyl-4~{h}-pyrazol-3-one
CC(=O)Sc1nc[nH]c1C[C@@H](N)C(O)=O	SNK	(2~{r})-2-azanyl-3-(4-ethanoylsulfanyl-1~{h}-imidazol-5-yl)propanoic acid
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@H]13	SNL	spironolactone
CN(C)[C@@H](CO)C(O)=O	SNM	n,n-dimethyl-l-serine
N[C@H]1CC(=O)NC1=O	SNN	l-3-aminosuccinimide
[O-][N+](=O)c1ccc(cc1)[C@H]2CO2	SNO	(s)-para-nitrostyrene oxide
CC(C)NC[C@H](O)COc1cccc2ccccc12	SNP	1-(isopropylamino)-3-(1-naphthyloxy)-2-propanol
Nc1ccc(n2cccc2)c(c1)C#N	SNQ	5-azanyl-2-pyrrol-1-yl-benzenecarbonitrile
OC(=O)CCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	SNR	norbiotin
F[C@H]1CCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CC[C@H](F)C5)cc4nc3c2)C1	SNS	3,6-bis(3-(3'-(s)-fluoropyrrolindino)propionamido)acridine
Cc1nn(c2ccccc2)c(C)c1\C=N\N3CCN(CC3)Cc4ccccc4	SNT	(e)-n-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-phenyl-1h-pyrazol-4-yl)methanimine
Nc1ccc(cc1)n2cccc2	SNU	4-(1h-pyrrol-1-yl)aniline
Nc1ccccc1N2CCN(CCO)CC2	SNV	2-[4-(2-aminophenyl)piperazin-1-yl]ethanol
NC(=O)CC[C@H](NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(O)=O	SNW	deoxyfructosylglutamine
COCCNc1cc(ccc1C(N)=O)n2c3CCCC(=O)c3c4ccccc24	SNX	2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9h-carbazol-9-yl)benzamide
COc1cc(\C=C\C=O)cc(OC)c1O	SNY	(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
Oc1ccc(CCNC(=O)Nc2ccc(O)c(O)c2)cc1O	SNZ	n-(3,4-dihydroxyphenyl)-n'-[2-(3,4-dihydroxyphenyl)ethyl]urea
OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)COc4ccc(Cl)cc4Cl	SO0	(1s,3ar,6as)-2-[(2,4-dichlorophenoxy)acetyl]-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide
CO[C@@H]1[C@@H](C)O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]5(C[C@@H]2C[C@H](C(C)C)[C@@]35C(O)=O)C=O)[C@@H](O)[C@@H]1O	SO1	[1r-(1.alpha.,3a.beta.,4.beta.,4a.beta.,7.beta.,7a.alpha.,8a.beta.)]8a-[(6-deoxy-4-o-methyl-beta-d-altropyranosyloxy)methyl]-4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-1,4-methano-s-indacene-3a(1h)-carboxylic acid
O=[S]=O	SO2	sulfur dioxide
[O-][S]([O-])=O	SO3	sulfite ion
[O-][S]([O-])(=O)=O	SO4	sulfate ion
C[C@H](C(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[S](O)(=O)=O	SO5	(2~{r})-1-[2-[3-[[(2~{r})-4-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethoxy]-1-oxidanylidene-propane-2-sulfonic acid
CON(C)C(=O)[C@@H]1CN(C(=O)C1)c2ccc(OC)cc2	SO7	(3~{s})-~{n}-methoxy-1-(4-methoxyphenyl)-~{n}-methyl-5-oxidanylidene-pyrrolidine-3-carboxamide
CC[C@H](C)[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3c(N)ncnc23	SO8	2'-(l-isoleucyl)amino-2'-deoxyadenosine
NC(=O)[C@H]1[C@H]2C[C@H](C=C2)[C@H]1Nc3nc(Nc4cccc(c4)C(=O)N5CCCC5)nc6ccsc36	SO9	(1s,2s,3r,4r)-3-({2-[3-(pyrrolidine-1-carbonyl)anilino]thieno[3,2-d]pyrimidin-4-yl}amino)bicyclo[2.2.1]hept-5-ene-2-carboxamide
Nc1ccccc1CO	SOA	isatoic anhydride
N[C@@H](C[SeH](=O)=O)C(O)=O	SOC	dioxyselenocysteine
CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4C[C@@H](Cl)[C@@H](C)[C@H]4C[C@@]2(CO[C@H]5C[C@@H]6[C@H](OCC6=C)[C@@H](C)O5)[C@]13C(O)=O	SOD	(1s,4s,5s,6r,9s,11s)-6-chloro-9-formyl-13-isopropyl-5-methyl-2-({[(3ar,5r,7r ,7as)-7-methyl-3-methylenehexahydro-2h-furo[2,3-c]pyran-5-yl]oxy}methyl)tetr acyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic aci
OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O	SOE	alpha-l-sorbopyranose
CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccccc4	SOF	2-(biphenyl-4-yloxy)-1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]ethanone
CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	SOG	octyl 1-thio-beta-d-glucopyranoside
O[S]([O-])(=O)=O	SOH	hydrogen sulfate
NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCNCC3)Oc4ccc(Cl)cc4)c2	SOI	~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylphenoxy)piperidine-4-carboxamide
Nc1ccc(Nc2ccccc2)cc1	SOJ	~{n}4-phenylbenzene-1,4-diamine
Cc1[nH]c(c2CC=CCC(=O)c12)c3cc(N)ccc3Cl	SOK	3-(5-azanyl-2-chloranyl-phenyl)-1-methyl-4,7-dihydro-2~{h}-cyclohepta[c]pyrrol-8-one
OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO	SOL	l-sorbose
C[P@@H](O)=O	SOM	methyl phosphinic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COC(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O	SON	adenosine phosphonoacetic acid
CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O	SOO	s-[2-[3-[[(2s)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (e)-oct-2-enethioate
CC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	SOP	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxopropyl)thio]ethyl}amino)propyl]amino}butyl dihydrogen diphosphate
CN[C@@H](CC(O)=O)C(O)=O	SOQ	n-methyl-l-aspartic acid
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	SOR	sorbitol
NC1=NC(=C(N(Cc2ccccc2)C=O)C(=O)N1)N[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)C3	SOS	[(1r,2s,4r)-4-({2-amino-5-[benzyl(formyl)amino]-6-oxo-1,6-dihydropyrimidin-4-yl}amino)-2-hydroxycyclopentyl]methyl dihydrogen phosphate
O[S](=O)(=O)N1CCOCC1	SOT	morpholine-4-sulfonic acid
CC(=O)OC\C=C(/C)CCC=C(C)C	SOU	[(2e)-3,7-dimethylocta-2,6-dienyl] ethanoate
Cc1ccc(cc1C#N)N2C(=O)C=CC2=O	SOV	5-[2,5-bis(oxidanylidene)pyrrol-1-yl]-2-methyl-benzenecarbonitrile
NC(=O)CNCC(O)=O	SOW	[(2-amino-2-oxoethyl)amino]acetic acid
CC1(C)[C@@H](N2[C@@H]([C@H](NC(=O)Cc3ccccc3)C2=O)[SH]1O)C(O)=O	SOX	n-[(2s,4s,6r)-2-(dihydroxymethyl)-4-hydroxy-3,3-dimethyl-7-oxo-4lambda~4~-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-phenylac etamide
Cc1onc(c2ccccc2)c1C(=O)N[C@@H]([C@@H]3N[C@@H](C(O)=O)C(C)(C)S3)C(=O)OC[C@H](N)C(O)=O	SOY	oxacillin-acylated serine
Cc1nc2ccc(F)cc2n1c3nc(N)c(F)c(Nc4ccc(cc4)C(F)(F)F)n3	SOZ	5-fluoranyl-2-(6-fluoranyl-2-methyl-benzimidazol-1-yl)-~{n}4-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
Fc1ccc(cc1)n2nc(cc2N[S](=O)(=O)c3cccc(F)c3)c4sccc4	SP0	3-fluoro-n-[1-(4-fluorophenyl)-3-(2-thienyl)-1h-pyrazol-5-yl]benzenesulfonamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=S)O[C@H]4[C@H]3O	SP1	6-(6-amino-purin-9-yl)-2-thioxo-tetrahydro-2-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol
COC(C)(C)CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C	SP2	3,4-dihydrospheroidene
Fc1ccc(cc1)n2nc(cc2N[S](=O)(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4sccc4	SP3	n-[1-(4-fluorophenyl)-3-(2-thienyl)-1h-pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CC(=O)NCCCNCCCCNCCCN	SP5	n-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide
O=C(OCc1ccccc1)C2=CN3C(=O)N(Cc4ccccc4)C(=O)C=C3S2	SP6	benzyl 6-benzyl-5,7-dioxo-6,7-dihydro-5h-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylate
C[C@@H](CCNCCCCN)NC(C)=O	SP7	n-{(1s)-3-[(4-aminobutyl)amino]-1-methylpropyl}acetamide
C[C@@H](CCNCCCCN)NC(=O)c1ccccc1	SP8	n-{(1s)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamide
C[C@H](CCNCCCCN)NC(=O)c1ccccc1	SP9	n-{(1r)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamide
OC(=O)Cc1sccc1	SPA	thiopheneacetic acid
OC(=O)CCCC(=O)Nc1ccc(cc1)/C=C/c2ccccc2	SPB	4-(4-styryl-phenylcarbamoyl)-butyric acid
CON[C@H]1C[C@@H](N(C1)[S](=O)(=O)c2ccc(OC)cc2)C(=O)NO	SPC	n-hydroxy 1n(4-methoxyphenyl)sulfonyl-4-(z,e-n-methoxyimino)pyrrolidine-2r-carboxamide
NCCCCNCCCN	SPD	spermidine
NCCCNCCCNCCCN	SPE	thermine
COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@]2(O)[C@H](O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@@H](O)[C@@H]3O[P](O)(O)=O)n4cnc5c(N)ncnc45)C2(C)C)cc(OC)c1O	SPF	sinapoyl coenzyme a
O[C@@H]1[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]1O)n2cnc3c(S[P](O)(O)=O)[nH+]cnc23	SPG	2-deamino-6-deoxy-6thiophosphite-5'-phosphate guanosine
CCCCCCCCCCCCC\C=C/[C@H](O)[C@H](N)CO	SPH	sphingosine
COc1ccc(cc1)[S](=O)(=O)N2CCN(C[C@@H]2C(=O)NO)C(=O)OCc3ccccc3	SPI	n-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-benzyloxycarbonyl-piperazine-2-carboxamide
C[C@@H](N)CCNCCCCNCC[C@@H](C)N	SPJ	(3r,3'r)-n~1~,n~1~'-butane-1,4-diyldibutane-1,3-diamine
[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]	SPK	spermine (fully protonated form)
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCC	SPL	octanoic acid (2-hydroxy-1-hydroxymethyl-heptadec-3-enyl)-amide
NCCCNCCCCNCCCN	SPM	spermine
COC(C)(C)C(=O)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCCC\C(C)=C\CC[C@H](C)CC\C=C(/C)CCC=C(C)C	SPN	speroidenone
COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C	SPO	spheroidene
CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3[nH]c4ccc(N[S](C)(=O)=O)cc4c3	SPP	(1-(5-methansulphonamido-1h-indol-2-yl-carbonyl)4-[methylamino)pyridinyl]piperazine
O[C@H]1[C@@H](CC(=C[C@H]1O[P](O)(O)=O)C(O)=O)O[C@@](CF)(O[P](O)(O)=O)C(O)=O	SPQ	(3r,4s,5r)-5-{[(1r)-1-carboxy-2-fluoro-1-(phosphonooxy)ethyl]oxy}-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid
CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C)O4)[C@@H]([C@H]3O)N(C)C	SPR	spiramycin i
CSC[S@](=O)C[C@H](CO)NC(=O)/C=C/C1=C(C)NC(=O)NC1=O	SPS	sparsomycin
CC1=CN([C@H]2C[C@H](O)[C@@H](CS[P](O)(O)=O)O2)C(=O)NC1=O	SPT	5'-thio-thymidine phosphonic acid
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[P](O)(=O)OCC[N+](C)(C)C	SPU	2-{[(r)-{[(2s,3r,4e)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}(hydroxy)phosphoryl]oxy}-n,n,n-trimethylethanaminium
OC(=O)C(=O)C[S](O)(=O)=O	SPV	sulfopyruvate
[N+](CCC[N+](CCCC[N+](CCC[N+]([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])([2H])[2H]	SPW	n,n'-bis(3-ammoniopropyl)butane-1,4-diaminium
CO[C@@H]1C\C(=C\C=C/C(=O)O[C@@H]([C@@H](C)/C=C/[C@@H](C[C@H](O)[C@@H](C)/C=C/[C@H](C[C@H](OC)[C@@H](C)[C@@H]2OC(=O)C=C(C1)[C@@H]2O)OC)OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC)C	SPX	sphinxolide b
O[S](=O)(=O)c1ccncc1	SPY	pyridine-4-sulfonic acid
C[C@H](N)CCNCCCCNCC[C@H](C)N	SPZ	(3s,3's)-n~1~,n~1~'-butane-1,4-diyldibutane-1,3-diamine
CCN[C@@H]1[C@H](NC)C(=O)C1=O	SQ	3-ethylamino-4-methylamino-cyclobutane-1,2-dione
OCCCCCCNC1=C(NCCOCCO)C(=O)C1=O	SQ0	3-{[2-(2-hydroxyethoxy)ethyl]amino}-4-[(6-hydroxyhexyl)amino]cyclobut-3-ene-1,2-dione
[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4	SQ1	[n-(2-{bis[2-(pyridin-2-yl-kappan)ethyl]amino-kappan}ethyl)-5-(2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl)pentanamide]copper
CC1CCN(CC1)C(=O)Cn2nnc3ccccc23	SQ2	2-(1h-1,2,3-benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethan-1-one
CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)COc4ccc(Cl)cc4Cl	SQ3	(1r,2s,5s)-3-[(2,4-dichlorophenoxy)acetyl]-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Nc1ccc(cc1)N2C(=O)C=CC2=O	SQ4	1-(4-aminophenyl)pyrrole-2,5-dione
Fc1cncc(c1)N2C(=O)N[C@@H](CC3CCCCC3)C2=O	SQ5	(5s)-5-(cyclohexylmethyl)-3-(5-fluoropyridin-3-yl)imidazolidine-2,4-dione
OC(=O)CNCC(O)=O	SQ6	2,2'-azanediyldiacetic acid
Clc1ccc(cc1)N2C(=O)C=NC2=O	SQ7	3-(4-chlorophenyl)imidazole-2,4-dione
CNc1cc2N(C[C@H]3OC[C@H](N)CO3)C(=O)C(=Cc2cn1)c4ccc(cc4Cl)c5ncccc5F	SQ8	1-[(5-azanyl-1,3-dioxan-2-yl)methyl]-3-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-7-(methylamino)-1,6-naphthyridin-2-one
Cc1c(cccc1[S](N)(=O)=O)c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n2	SQ9	3-[2-amino-6-(cyclohexylmethoxy)-7h-purin-8-yl]-2-methylbenzenesulfonamide
CN(C)CCC\C(C)=C\CC\C(C)=C\CC\C=C(C)\CC\C=C(C)\CCC=C(C)C	SQA	2-azasqualene
CNc1ncc2C=C(C(=O)N(C[C@@H]3OC[C@@H](N)CO3)c2n1)c4ccc(cc4Cl)c5nc(C)ccc5OC	SQB	8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-methoxy-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
O=C1C(=O)C(=C1NCc2ccccn2)c3ccc(cc3)N4CCOCC4	SQC	3-[4-(morpholin-4-yl)phenyl]-4-{[(pyridin-2-yl)methyl]amino}cyclobut-3-ene-1,2-dione
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	SQD	1,2-di-o-acyl-3-o-[6-deoxy-6-sulfo-alpha-d-glucopyranosyl]-sn-glycerol
CNc1ncc2C=C(C(=O)N(C[C@@H]3OC[C@@H](N)CO3)c2n1)c4ccc(cc4Cl)c5cccc(n5)C(F)F	SQE	8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[4-[6-[bis(fluoranyl)methyl]pyridin-2-yl]-2-chloranyl-phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
FC(F)(F)Oc1ccc(NC(=O)CC#N)cc1	SQG	2-cyano-~{n}-[4-(trifluoromethyloxy)phenyl]ethanamide
Oc1ccc(cc1O)C2=CC(=O)c3ccc(O)c(O)c3O2	SQH	2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one
CCCCCCCCCCCCCCCCN	SQI	hexadecan-1-amine
CNc1ncc2C=C(C(=O)N(C[C@@H]3OC[C@@H](N)CO3)c2n1)c4ccc(cc4Cl)c5nc(C)ccc5F	SQK	8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranyl-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(C)\CCC=C(C)C	SQL	(6e,10e,14e,18e)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
Cn1ncc(NC(=O)c2ccccc2)c1C(N)=O	SQM	4-benzamido-2-methyl-pyrazole-3-carboxamide
O=C1NC=Nc2cc3nc(NCCN4CCOCC4)[nH]c3cc12	SQO	2-{[2-(4-morpholinyl)ethyl]amino}-1,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
Nc1ccc(cc1)c2ccccc2C(O)=O	SQP	2-(4-aminophenyl)benzoic acid
COc1ccccc1Nc2ncc3C=C(C(=O)N(C[C@@H]4OC[C@@H](N)CO4)c3n2)c5ccc(cc5Cl)c6cccc(C)n6	SQQ	8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[(2-methoxyphenyl)amino]pyrido[2,3-d]pyrimidin-7-one
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]2O)[C@@H](CO)O[C@H]1Oc3ccc(cc3)[N+]([O-])=O	SQR	4-nitrophenyl 2-acetamido-2-deoxy-4-o-(3-o-sulfo-beta-d-galactopyranosyl)-beta-d-glucopyranoside
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO	SQS	(2s,3r,4e)-2-aminooctadec-4-ene-1,3-diol
NC(=N)c1ccc(nc1)N2CCN(CC2)c3ccccc3	SQT	6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide
CC(C)CCCCCCCCCCCCC(C)CCCCCCCC(C)C	SQU	2,10,23-trimethyl-tetracosane
COC(=O)[C@@H](C)c1cc(OC)ccn1	SQV	methyl (2~{s})-2-(4-methoxypyridin-2-yl)propanoate
CC(C)OC(=O)CCC(=O)n1ccc2ccccc12	SQW	propan-2-yl 4-indol-1-yl-4-oxidanylidene-butanoate
C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@](C)(O)[C@]4(CC[C@@]5(CC[C@@H](C[C@H](O)C(=C/[C@H]6C(=C(CC[C@]26C[C@@H]1C)[C@@H]7C[C@H](C)C(=O)O7)C)/C)O5)O4)O3	SQX	13-desmethyl spirolide c
COC(=O)[C@H](Cc1ccc(Br)cc1)c2ccncc2	SQY	methyl (2~{r})-3-(4-bromophenyl)-2-pyridin-4-yl-propanoate
C[C@H](n1nnc2cnc3ccc(cc3c12)c4ccc5ocnc5c4)c6ccc(F)cc6	SQZ	5-[1-[(1s)-1-(4-fluorophenyl)ethyl]-[1,2,3]triazolo[4,5-c]quinolin-8-yl]-1,3-benzoxazole
[Sr++]	SR	strontium ion
[NH3+]CCCC[NH2+]CCC[NH3+]	SR0	n~1~-(3-azaniumylpropyl)butane-1,4-diaminium
CSC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O	SR1	5-s-methyl-5-thio-alpha-d-ribofuranose
CN(C)C\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1	SR2	(2e)-n-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
C[C@]([C@@H](N\C=C\C=O)C(O)=O)([SH](O)O)C(=O)OCC(N)=O	SR3	(2s,3r)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-sulfanyl)-3-methyl-4-oxo-2-{[(1e)-3-oxoprop-1-en-1-yl]amino}butanoic acid
OC(=O)C1=CCCOc2ccccc12	SR4	2,3-dihydro-1-benzoxepine-5-carboxylic acid
COc1cccc(OC)c1c2cc(nn2c3ccnc4cc(Cl)ccc34)C(=O)N[C@@H](CC(C)C)C(O)=O	SR5	(2~{s})-2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]-4-methyl-pentanoic acid
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)c3sccn3)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C	SR6	dolastatin-10
O=C(Nc1ccccc1c2cn3c(CN4CCNCC4)csc3n2)c5cnc6ccccc6n5	SR7	n-{2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}quinoxaline-2-carboxamide
CC(C)(C)c1onc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)c1	SR8	1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea
CC(C)C[C@H](NC(=O)c1cn(c2ccccc12)[S](=O)(=O)c3cccc4cccnc34)C(O)=O	SR9	(2~{s})-4-methyl-2-[(1-quinolin-8-ylsulfonylindol-3-yl)carbonylamino]pentanoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=S)[C@@H](O)[C@H]3O	SRA	adenosine-5'-thio-monophosphate
CC(=O)N[C@@H](Cc1cccc2ccccc12)[B-](O)(O)O	SRB	l-1-naphthyl-2-acetamido-ethane boronic acid
CN1CN([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]2O)C3=C1C(=O)NC(=N3)N	SRC	[[(2~{r},3~{s},5~{r})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
CC(=O)N[C@H](Cc1cccc2ccccc12)[B-](O)(O)O	SRD	d-1-naphthyl-2-acetamido-ethane boronic acid
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13	SRE	(1s,4s)-4-(3,4-dichlorophenyl)-n-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)CCC/3=C	SRF	(1~{s},3~{z})-3-[(2~{e})-2-[(1~{r},3~{a}~{s},7~{a}~{r})-1-[(2~{r})-5,5-bis(fluoranyl)-6-methyl-6-oxidanyl-heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
CC(C)[C@@H]\1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)C(C)C)/C=C/CCNC(=O)/C=C\1	SRG	(2s)-2-[[(2s)-1-[[(5s,8s,9e)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamoylamino]-3-methyl-butanoic acid
CCOC(=O)CCC(=O)N1CCc2ccccc12	SRH	ethyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate
OCC(=N)C(O)=O	SRI	(2z)-3-hydroxy-2-iminopropanoic acid
O[C@H]([C@@H]1N(CC2CC2)C3CCC1(O)CC3)c4ccccc4	SRJ	(3~{s})-2-(cyclopropylmethyl)-3-[(~{s})-oxidanyl(phenyl)methyl]-2-azabicyclo[2.2.2]octan-4-ol
OC(=O)CCC(=O)N1CCc2ccccc12	SRK	4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoic acid
CCO[P](=O)(OCC)C(=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)[P](=O)(OCC)OCC	SRL	[2-(3,5-di-tert-butyl-4-hydroxy-phenyl)-1-(diethoxy-phosphoryl)-vinyl]-phosphonic acid diethlyl ester
C[C@]1(CC(O)=O)[C@@H](CCC(O)=O)C2=NC1=CC3=NC(=Cc4n5[Fe][N@@]6C(=C2)C(=C(CCC(O)=O)C6=Cc5c(CCC(O)=O)c4CC(O)=O)CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O	SRM	siroheme
C[C@H](CCCCC(O)=O)\C=C(/C)[C@@H]1O[C@H]2C\C=C\CC\C=C\[C@H](O)[C@H](O)[C@H]3C[C@H](O)[C@@H](C)[C@@H](C\C=C\[C@@H]4O[C@@H]5C[C@@H](O[C@@H]5\C=C\C=C/C=C\C(=O)O[C@H]1C=C2)[C@H]4C)O3	SRN	sorangicin a
NCCc1c[nH]c2ccc(O)cc12	SRO	serotonin
N[C@@H](CO)C(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	SRP	seryl adenylate
FC(F)COC(=O)CCC(=O)N1CCc2ccccc12	SRQ	2,2-bis(fluoranyl)ethyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate
CCOc1ccc(cc1)C(CC)=C(c2ccc(O)cc2)c3ccc(O)cc3	SRR	4,4'-[2-(4-ethoxyphenyl)but-1-ene-1,1-diyl]diphenol
CC(C)C[C@H](C[S](C)(=N)=N)C(=O)N[C@H]1Cc2cn(CCCCCCNC1=O)c3ccccc23	SRS	4-methyl-3-(9-oxo-1,8-diaza-tricyclo[10.6.1.0(13,18)]nonadeca-12(19),13(18),15,17-tetraene-10-carbamoyl)penta-methylsulfonediimine
O[C@@H]([C@@H](O)C(O)=O)C(O)=O	SRT	s,r meso-tartaric acid
COc1ccc(cc1OC)[C@@H]2CC(=NN2C(C)=O)c3ccccc3	SRU	1-[(5s)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1h-pyrazol-1-yl]ethan-1-one
CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)COC(=O)CCCCCCCC[C@@H](C)CCCCCCCC	SRV	(2s)-2-(heptadecanoyloxy)-3-{[(10s)-10-methyloctadecanoyl]oxy}propyl alpha-d-glucopyranosiduronic acid
COc1ccccc1C2CCN(CC2)c3nc(nc4ccc(cc34)N(C)CCO)C5(F)CC5	SRW	2-[{2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl}(methyl)amino]ethan-1-ol
CC1|2C|3(C)C|4(C)C|5(C)C|6(C)C1(C)|[Ru]7|2|3|4|5|6(Cl)[n+]8ccccc8[C@H](NC(=O)c9ccc(cc9)[S](N)(=O)=O)c%10cccc[n+]7%10	SRX	chloro{n-[di(pyridin-2-yl-kappan)methyl]-4-sulfamoylbenzamide}[(1,2,3,4,5,6-eta)-(1r,2r,3r,4s,5s,6s)-1,2,3,4,5,6-hexamethylcyclohexane-1,2,3,4,5,6-hexayl]ruthenium(2+)
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)C=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N	SRY	streptomycin
N[C@@H](COCCCO)C(O)=O	SRZ	propoxy-l-serine
CN(C)CCCn1c(N)nc2ccc3OC[C@@H](CN(C)C)Cc3c12	SS0	(8r)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine
C[C@H](O)c1ccccc1	SS1	1-phenylethanol
C[C@@H](O)c1ccccc1	SS2	(1r)-1-phenylethanol
Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4ccccc4)c3	SS3	(2s)-1-{[5-(3-methyl-1h-indazol-5-yl)pyridin-3-yl]oxy}-3-phenylpropan-2-amine
Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4)c3	SS4	3-pyridin-4-yl-2,4-dihydro-indeno[1,2-.c.] pyrazole
Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCCCC5)c4)c3	SS5	(2s)-1-[3-(cyclohexylmethoxy)phenyl]-3-{[5-(3-methyl-1h-indazol-5-yl)pyridin-3-yl]oxy}propan-2-amine
Cc1cccc(c1)n2nc(cc2NC(=O)Nc3cccc(Nc4ncnc5ccc(N)cc45)c3)C(C)(C)C	SS6	1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1h-pyrazol-5-yl]urea
C[C@@H](COc1c(C)cc(OC(C)=O)cc1C)N2C(=O)c3ccccc3C2=O	SS7	4-{[(2s)-2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)propyl]oxy}-3,5-dimethylphenyl acetate
OC(=O)c1[nH]c2c(occ2\C=C/c3ccccc3)c1	SS8	3-phenethyl-4h-furo[3,2-b]pyrrole-5-carboxylic acid
NCCCNCCCCCS	SS9	5-[(3-aminopropyl)amino]pentane-1-thiol
N[C@@H](CO)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	SSA	5'-o-(n-(l-seryl)-sulfamoyl)adenosine
CCCC[C@H]1CC[S@](=O)C1	SSB	3-butylthiolane 1-oxide
OC(=O)C[C@@H]1CC[C@H](N1)C(O)=O	SSC	(2s,5s)-5-carboxymethylproline
OC[C@@H](O[S]([O-])([O-])[O-])[C@@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	SSD	1,4-dideoxy-1,4-[[2r,3r)-2,4-dihydroxy-3-(sulfoxy)butyl]episulfoniumylidene]-d-arabinitol inner salt
OC[C@@H](O[S]([O-])([O-])[O-])[C@H](O)C[Se@+]1C[C@@H](O)[C@H](O)[C@H]1CO	SSE	1,4-dideoxy-1,4-[[2s,3s)-2,4-dihydroxy-3-(sulfoxy)butyl]episelenoniumylidene]-d-arabinitol inner salt
COc1c(C)c(n2ccccc12)C(=O)c3ccc(N)c(c3)C(O)=O	SSF	2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid
OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1S	SSG	1,4-dithio-beta-d-glucopyranose
OC[C@@H](O)[C@@H](O)C[C@H](O)C(O)=O	SSH	3-deoxy-d-arabino-hexonic acid
OC[C@H](CC[P](O)(O)=O)NCc1c[nH]c2C(=O)NC=Nc12	SSI	[(3s)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid
CC1(C)C=C(C#CC2=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)C(=O)NC2=O)C(C)(C)N1O	SSJ	2'-deoxy-5-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1h-pyrrol-3-yl)ethynyl]uridine 5'-(tetrahydrogen triphosphate)
N[C@H]([C@@H](N)c1ccccc1)c2ccccc2	SSK	(1s,2s)-1,2-diphenylethane-1,2-diamine
CC1(C)CC2(CC(C)(C)N1O)OCC(CO2)(CO[P@@](O)(=O)O[P](O)(O)=O)Nc3ccc(cc3[N+]([O-])=O)N=[N+]=[N-]	SSL	(3-{[2-(dihydroxyamino)-4-(2lambda~5~-triaza-1,2-dienyl)phenyl]amino}-9-hydroxy-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undec-3-yl)methyl trihydrogen diphosphate
CNC(=O)[C@H](CC[S@](C)=O)NC(C)=O	SSM	(2s)-2-(acetylamino)-n-methyl-4-[(s)-methylsulfinyl]butanamide
OC(=O)CCC=O	SSN	4-oxobutanoic acid
OC[C@H](O[S]([O-])([O-])[O-])[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	SSO	1,4-dideoxy-1,4-[[2s,3s)-2,4-dihydroxy-3-(sulfoxy)butyl]episulfoniumylidene]-d-arabinitol inner salt
CCCSSCCC	SSP	dithiobis-(propane)
Clc1ccccc1SC2=NN3C(=O)NN=C3C=C2	SSQ	6-((2-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2h)-one
Cc1c(F)cccc1Cc2n(c3ccccc3)c4ccc(O)c(C)c4c2C(=O)N5CCNCC5	SSR	2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1h-indol-5-ol
Nc1n(cnc1C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2O	SSS	n-{[5-amino-1-(5-o-phosphono-beta-d-arabinofuranosyl)-1h-imidazol-4-yl]carbonyl}-l-aspartic acid
OC[C@H](O)[C@@H](O)[C@@H](O)CO	SST	l-arabinitol
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=S)N2C=CC(=O)NC2=O	SSU	uridine-5'-phosphorothioate
C/C=C/C=C/C=C/C=C/C=C/C=C/C(C)=O	SSV	(3e,5e,7e,9e,11e,13e)-pentadeca-3,5,7,9,11,13-hexaen-2-one
FC(F)(F)Oc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1	SSW	6-((3-(trifluoromethoxy)phenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2h)-one
COc1ccc(C[C@@H](C)CN)c2cc(sc12)C(N)=N	SSX	4-[(2~{r})-3-azanyl-2-methyl-propyl]-7-methoxy-1-benzothiophene-2-carboximidamide
CC(=O)c1cccc(NC(=O)C(F)(F)F)c1	SSY	~{n}-(3-ethanoylphenyl)-2,2,2-tris(fluoranyl)ethanamide
O=[S](=O)(NC1CCCC1)C2CCOCC2	ST0	n-cyclopentyloxane-4-sulfonamide
CC(=O)Nc1c(O)cc(cc1[N+]([O-])=O)C(O)=O	ST1	4-(acetylamino)-3-hydroxy-5-nitrobenzoic acid
CC(=O)Nc1c(N)cc(cc1O)C(O)=O	ST2	4-(acetylamino)-5-amino-3-hydroxybenzoic acid
CC(=O)Nc1ccc(cc1N)C(O)=O	ST3	4-(acetylamino)-3-amino benzoic acid
CC(=O)Nc1ccc(cc1NC(N)N)C(O)=O	ST4	4-(acetylamino)-3-guanidinobenzoic acid
CC(=O)Nc1ccc(cc1NC(=O)CO)C(O)=O	ST5	4-(acetylamino)-3-[(hydroxyacetyl)amino]benzoic acid
CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(O)=O	ST6	4-(acetylamino)-3-[(aminoacetyl)amino]benzoic acid
CNC(=O)NC(=N)NCCC[C@H](NC(=O)Cn1nncc1CO\N=C\c2ccnc3ccccc23)C(=O)N(Cc4ccccc4)Cc5ccccc5	ST7	n,n-dibenzyl-n~5~-[n-(methylcarbamoyl)carbamimidoyl]-n~2~-{[5-({[(e)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1h-1,2,3-triazol-1-yl]acetyl}-l-ornithinamide
NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1	ST8	4-{[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino}benzamide
CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	ST9	stearoyl-coenzyme a
CC(C)C[C@H](N)[C@@H](O)CC(O)=O	STA	statine
N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCCNCS	STB	4-sulfonamide-[4-(thiomethylaminobutane)]benzamide
OC(=O)c1sccc1[S](=O)(=O)Nc2ccc(Cl)cc2	STC	3-[(4-chloroanilino)sulfonyl]thiophene-2-carboxylic acid
CNC(=O)[C@@H](C)[C@@H]1N([C@@H]2CC[C@H](O)[C@H](C)O2)C(=O)\C(=C(O)/C=C/C(C)=C/[C@@H](C)[C@H]3O[C@@]4(C)O[C@H](C=C[C@@]45CO5)[C@@H]3C)C1=O	STD	streptolydigin
CCCCCCCCCCCCCCCCCC(O)=O	STE	stearic acid
FC(F)(F)c1ccc(C[C@H]2SC(=NC2=O)S)cc1	STF	(5r)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-4-one
C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O	STG	estriol 3-(b-d-glucuronide)
N[C@H]1Oc2ccccc2[C@H](O)S1	STH	2-amino-4h-1,3-benzoxathiin-4-ol
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3	STI	4-(4-methyl-piperazin-1-ylmethyl)-n-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide
NC(=O)c1cccc(c1)c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2	STJ	3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide
Clc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1	STK	3-(3-chlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one
Oc1ccc(cc1)/C=C/c2cc(O)cc(O)c2	STL	resveratrol
COC(=O)c1nc(c(N)c(c1C)c2cccc(OC)c2O)c3ccc4C(=O)C(=C(N)C(=O)c4n3)OC	STM	methyl 5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3-methoxyphenyl)-3-methylpyridine-2-carboxylate
CC(C)C[C@H](CN(O)C=O)C(O)=O	STN	2-{[formyl(hydroxy)amino]methyl}-4-methylpentanoic acid
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35	STO	staurosporine
Nc1ncnc2n(cnc12)C3CC(O)C(CO[P@@](O)(=S)O[P@@](O)(=O)O[P](O)(O)=O)O3	STP	2'-deoxyadenosine 5'-o-(1-thiotriphosphate)
N[C@H]1CCCc2ccccc12	STQ	(1~{s})-1,2,3,4-tetrahydronaphthalen-1-amine
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	STR	progesterone
SC[C@@H](Cc1ccccc1)c2[nH]c3cc[nH+]cc3n2	STS	2-[(1s)-1-benzyl-2-sulfanylethyl]-1h-imidazo[4,5-c]pyridin-5-ium
O[S](=O)(=O)CCN1C(=S)SC(=C/c2cn(nc2c3ccc(Oc4ccccc4F)cc3)c5ccccc5)/C1=O	STT	2-[(5~{e})-5-[[3-[4-(2-fluoranylphenoxy)phenyl]-1-phenyl-pyrazol-4-yl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35	STU	staurosporine
CC[S](=O)(=O)NCc1ccc2OCOc2c1	STV	~{n}-(1,3-benzodioxol-5-ylmethyl)ethanesulfonamide
OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	STW	stachyose
CNCC(=O)c1oc(nn1)C(C)(C)C	STX	1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethanone
N[C@@H](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O	STY	tyrosine-o-sulphonic acid
CN(N=O)C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	STZ	streptozotocin
COc1ccc2C(=CC(=O)Oc2c1)CC(=O)Nc3ccc(cc3)[S](N)(=O)=O	SU0	2-(7-methoxy-2-oxo-2h-chromen-4-yl)-n-(4-sulfamoylphenyl)acetamide
Cc1c[nH]c(\C=C2/C(=O)Nc3ccccc23)c1CCC(O)=O	SU1	3-[(3-(2-carboxyethyl)-4-methylpyrrol-2-yl)methylene]-2-indolinone
O=CN1CCN(CC1)c2ccc(C[C@H]3C(=O)Nc4ccccc34)cc2	SU2	3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone
CC[C@@H]1C[C@]1(NC(=O)[C@@H]2C[C@@H]3C[N@@]2C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCc4cccc5C[N@@](Cc45)C(=O)O3)C(C)(C)C)C(=O)N[S](=O)(=O)C6CC6	SU3	(5r,7s,10s)-10-tert-butyl-n-{(1r,2r)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1h,5h-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3h)-carboxamide
C[C@](O)(CN(C1CC1)[S](=O)(=O)c2ccc(O)cc2)c3ccccc3	SU4	n-cyclopropyl-4-oxidanyl-n-[(2r)-2-oxidanyl-2-phenyl-propyl]benzenesulfonamide
O=C(c1[nH]c2ccccc2c1)c3cccnc3	SU5	1~{h}-indol-2-yl(pyridin-3-yl)methanone
Cc1[nH]c(\C=C2/C(=O)Nc3ccccc23)c(C)c1CCC(O)=O	SU6	3-{2,4-dimethyl-5-[(z)-(2-oxo-1,2-dihydro-3h-indol-3-ylidene)methyl]-1h-pyrrol-3-yl}propanoic acid
O=C(CC#N)N1CCC(CC1)Cc2ccccc2	SU7	3-oxidanylidene-3-[4-(phenylmethyl)piperidin-1-yl]propanenitrile
CCCC[C@H](CC(O)=O)C(O)=O	SU8	(2r)-2-butylbutanedioic acid
COc1ccc2NC(=O)\C(=C/c3[nH]cnc3)c2c1	SU9	(3z)-3-(1h-imidazol-5-ylmethylene)-5-methoxy-1h-indol-2(3h)-one
N[S](=O)(=O)c1ccc(NC(=S)OCCc2cscc2)cc1	SUA	(4-sulfamoyl-phenyl)-thiocarbamic acid o-(2-thiophen-3-yl-ethyl) ester
CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CSCCN2[S](=O)(=O)c3ccc(C)cc3	SUB	3-phenyl-2-{[4-(toluene-4-sulfonyl)-thiomorpholine-3-carbonyl]-amino}-propionic acid ethyl ester
OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	SUC	sucrose
C[C@@](CO)(O[P](O)(O)=O)[C@H](O)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N	SUD	4-diphosphocytidyl-2-c-methyl-d-erythritol 2-phosphate
COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)[N@]5C[C@@H](C[C@H]5C(=O)N[C@@]6(C[C@H]6C=C)C(=O)N[S](=O)(=O)C7CC7)Oc3nc2c1)C(C)(C)C	SUE	(1ar,5s,8s,10r,22ar)-5-tert-butyl-n-{(1r,2s)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8h-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide
C[SH](C)CC(O)([P](O)(O)=O)[P](O)(O)=O	SUF	[2-(dimethyl-lambda~4~-sulfanyl)-1-hydroxyethane-1,1-diyl]bis(phosphonic acid)
NC(=N)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O	SUG	n~2~-(3-carboxypropanoyl)-l-arginine
C[C@@H](CC(O)=O)C(O)=O	SUH	(2s)-2-methylbutanedioic acid
N[C@H]1CC(=O)N(CC(O)=O)C1=O	SUI	(3-amino-2,5-dioxo-1-pyrrolidinyl)acetic acid
C[C@@H](O)[C@H](N1[C@H](O)CC[C@H](N)C1=O)C(O)=O	SUJ	(2r,3r)-2-[(3s,6r)-3-amino-6-hydroxy-2-oxopiperidinyl]-3-hydroxybutanoic acid
[O-][S]([O-])(=O)=O	SUL	sulfate anion
CCO[P@@](=O)(OC[C@H](N)C(O)=O)N(C)C	SUN	o-[(r)-(dimethylamino)(ethoxy)phosphoryl]-l-serine
NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O	SUO	n~2~-(3-carboxypropanoyl)-l-ornithine
OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	SUP	sucrose-6-phoshpate
Clc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1	SUQ	6-((4-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2h)-one
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=S	SUR	1-(beta-d-ribofuranosyl)-2-thio-uracil-5'-phosphate
O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O[S](O)(=O)=O)[C@H]1N[S](O)(=O)=O	SUS	2-deoxy-3,6-di-o-sulfo-2-(sulfoamino)-alpha-d-glucopyranose
Cc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1	SUT	6-(m-tolylthio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2h)-one
NC(=O)[C@@H](Cc1cccc(c1)c2ncnc3[nH]ccc23)C#N	SUU	(e)-3-(3-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form
C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4	SUV	[(7r)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2h-1,2,3-triazol-2-yl)phenyl]methanone
CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CNC(=O)c2ccc3ccccc3c2)C(O)=O	SUW	me-a-9-n-(naphthyl-2-carbonyl)-amino-9-deoxy-neu5ac
C1CCc2nc([C@@H]3CCCO3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5	SUX	(3p)-2-[(2s)-oxolan-2-yl]-4-phenyl-3-(1h-tetrazol-5-yl)-6,7,8,9-tetrahydro-5h-cyclohepta[b]pyridine
CCc1[nH]c2nc(Sc3cncnc3)nc(N4C[C@H]5[C@H](N)[C@H]5C4)c2c1Cl	SUY	(1r,5s,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-ylsulfanyl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
CC1=C(CC(O)=O)c2cc(F)ccc2\C1=C/c3ccc(cc3)[S@@](C)=O	SUZ	[(1z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1h-inden-3-yl]acetic acid
C[C@H](C[C@@H](F)CC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)CCC/3=C	SV0	(1~{s},3~{z})-3-[(2~{e})-2-[(1~{r},3~{a}~{s},7~{a}~{r})-1-[(2~{r},4~{r})-4-fluoranyl-6-methyl-6-oxidanyl-heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{h}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
Nc1ccc(CC(=O)OCCc2ccccc2)c(C=O)c1	SV1	2-phenylethyl 2-(4-azanyl-2-methanoyl-phenyl)ethanoate
NC1=NC(=O)c2ncn(CC(COC[P](O)(O)=O)COC[P](O)(O)=O)c2N1	SV2	[{2-[(guanine-9-yl)methyl]propane-1,3-diyl}bis(oxymethylene)]bis(phosphonic acid) 
Cc1cccnc1N2CCCNCC2	SV4	1-(3-methylpyridin-2-yl)-1,4-diazepane
O=C1NC=Cc2n(Cc3ccccc3)ccc12	SV5	1-(phenylmethyl)-5~{h}-pyrrolo[3,2-c]pyridin-4-one
CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c3cnccn3)C4CCCCC4)C(C)(C)C)[C@@H](O)C(=O)NC5CC5	SV6	(1s,3ar,6as)-2-[(2s)-2-({(2s)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-n-[(2r,3s)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide
O[P](O)(=O)c1ccccc1	SV7	phenylphosphonic acid
O=C1NCc2c1[nH]cc2c3cnc4[nH]cc(Cc5ccccc5)c4c3	SV8	3-[3-(phenylmethyl)-1~{h}-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dihydro-1~{h}-pyrrolo[3,4-b]pyrrol-6-one
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C(N(C(=O)CCc7ccc(cc7)c8cccc(c8)c9ccccc9)c2cc1C)C(=O)NC(=O)N6	SV9	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{s})-5-[7,8-dimethyl-2,4-bis(oxidanylidene)-5-[3-[4-(3-phenylphenyl)phenyl]propanoyl]-1~{h}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
N[C@@H](CO[V](O)([O-])([O-])[O-])C(O)=O	SVA	serine vanadate
CN1CCN(CC1)NC(=O)CN2C(=S)S\C(=C/c3c(Cl)ccc(Cl)c3Cl)C2=O	SVB	n-(4-methylpiperazin-1-yl)-2-[(5z)-4-oxo-2-thioxo-5-(2,3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamide
CN1N(O)[C@H](CC1=O)C(C)(C)C	SVD	(5~{r})-5-~{tert}-butyl-2-methyl-1-oxidanyl-pyrazolidin-3-one
CCc1cccc(CC)c1NC(=O)c2nn(C)c3c2CCc4cnc(Nc5ccc(cc5OC(F)(F)F)C(=O)NC6CCN(C)CC6)nc34	SVE	n-(2,6-diethylphenyl)-1-methyl-8-({4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)phenyl}amino)-4,5-dihydro-1h-pyrazolo[4,3-h]quinazoline-3-carboxamide
CC(=O)N1CCC(CC1)Cc2ccc(F)cc2	SVF	1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone
CC(=NCc1cccnc1)c2ccc(Cl)cc2	SVG	(~{e})-1-(4-chlorophenyl)-~{n}-(pyridin-3-ylmethyl)ethanimine
Fc1cc2[nH]ncc2c(c1)c3c[nH]c4C(=O)NCc34	SVH	3-(6-fluoranyl-1~{h}-indazol-4-yl)-4,5-dihydro-1~{h}-pyrrolo[3,4-b]pyrrol-6-one
c1cn2cnnc2cn1	SVI	(4s)-[1,2,4]triazolo[4,3-a]pyrazine
CN1[C@H]2CC[C@@H]1C[C@H](N)C2	SVJ	(1~{s},5~{r})-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
C(c1ccccc1)c2c[nH]c3ncccc23	SVK	3-(phenylmethyl)-1~{h}-pyrrolo[2,3-b]pyridine
CC(C)C[C@@H]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O	SVL	1-[(3r)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one
S=C(NCCc1ccccn1)N[C@@H]2C[C@H]3CC[C@@H]2C3	SVM	1-[(1~{r},2~{r},4~{s})-2-bicyclo[2.2.1]heptanyl]-3-(2-pyridin-2-ylethyl)thiourea
Nc1csc2nccnc12	SVN	thieno[2,3-b]pyrazin-7-amine
CN(C)c1ccc(cc1)[S](=O)(=O)N[N+]([O-])=O	SVO	4-(dimethylamino)-~{n}-nitro-benzenesulfonamide
CC(C)(C)P(CCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(C)(C)C.Cl[Pd]3CC=C3c4ccccc4	SVP	chloro{di-tert-butyl[2-({5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]-lambda~5~-phosphanyl}(1-phenylprop-1-ene-1,3-diyl-kappa~2~c~1~,c~3~)palladium
OC(=O)[C@@H]1CCC(=O)N(CCc2ccc(Cl)cc2)[C@H]1c3ccccc3Cl	SVQ	1-(4-chlorophenethyl)-2-(2-chlorophenyl)-6-oxopiperidine-3-carboxylic acid
Cc1ccc(cc1NC(=O)c2cccc(NC(=O)Nc3cccc(c3)C(=O)Nc4cc(ccc4C)C(=O)Nc5ccc(c6cc(cc(c56)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O)c2)C(=O)Nc7ccc(c8cc(cc(c78)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O	SVR	8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis-1,3,5-naphthalenetrisulfon ic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)CCc4ccccc4O)[C@@H](O)[C@H]3O	SVS	5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
COc1ccc2[nH]ncc2c1	SVT	5-methoxy-1~{h}-indazole
CCn1ccc(CNC)n1	SVU	1-(1-ethyl-1h-pyrazol-3-yl)-n-methylmethanamine
N[C@@H](CO[P@](N)(O)=O)C(O)=O	SVV	o-[(s)-amino(hydroxy)phosphoryl]-l-serine
N[C@@H](CO[P@@](N)(O)=O)C(O)=O	SVW	o-[(r)-amino(hydroxy)phosphoryl]-l-serine
CCO[P@@](C)(=O)OC[C@H](N)C(O)=O	SVX	o-[(r)-ethoxy(methyl)phosphoryl]-l-serine
CC(C)O[P](=O)(OC[C@H](N)C(O)=O)OC(C)C	SVY	o-[bis(1-methylethoxy)phosphoryl]-l-serine
CC(C)N[P@](O)(=O)OC[C@H](N)C(O)=O	SVZ	o-[(s)-hydroxy(isopropylamino)phosphoryl]-l-serine
Cc1onc(c1)C(=O)Nc2ccccc2F	SW0	n-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide
NCc1csc(n1)c2sccc2	SW1	1-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methanamine
NCc1cccc(c1)n2cccc2	SW2	1-[3-(1h-pyrrol-1-yl)phenyl]methanamine
Cn1nc(CN)cc1C	SW3	1-(1,5-dimethyl-1h-pyrazol-3-yl)methanamine
OCC[C@H]1C[C@@H]1c2cncc(OC[C@@H]3CCN3)c2	SW4	2-[(1r,2s)-2-[5-[[(2s)-azetidin-2-yl]methoxy]pyridin-3-yl]cyclopropyl]ethanol
Fc1ccc(Cc2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5)cc1	SW5	3-[(4-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{h}-pyrrolo[2,3-b]pyridine
CCC(=O)c1sc(CCO[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N	SW6	2-[4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-3-methyl-5-propanoyl-thiophen-2-yl]ethyl dihydrogen phosphate
Cc1ccc(cc1)C(N)=O	SW7	4-methylbenzamide
Fc1cccc(Cc2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5)c1	SW8	3-[(3-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{h}-pyrrolo[2,3-b]pyridine
C[CH]=[C@]=[CH]N(C)C1CC[S](=O)(=O)CC1	SW9	4-{[(1m)-buta-1,2-dien-1-yl](methyl)amino}-1lambda~6~-thiane-1,1-dione
O[C@@H]1CCCN2C[C@@H](O)[C@@H](O)[C@@H]12	SWA	1s-8ab-octahydro-indolizidine-1a,2a,8b-triol
Cc1c[nH]c2ncc(cc12)c3c[nH]c4C(=O)NCc34	SWB	3-(3-methyl-1~{h}-pyrrolo[2,3-b]pyridin-5-yl)-1~{h}-pyrrolo[3,4-b]pyrrol-6-one
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCC(=O)NCCc1ccc(cc1)[S](O)(O)F	SWC	n-{(2r)-2-hydroxy-3,3-dimethyl-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]butanoyl}-beta-alanyl-n-(2-{4-[fluoro(dihydroxy)-lambda~4~-sulfanyl]phenyl}ethyl)-beta-alaninamide
Clc1ncnc2ccsc12	SWD	4-chloranylthieno[3,2-d]pyrimidine
OC[C@H]1O[C@H](O[C@@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	SWE	alpha-d-fructofuranosyl alpha-d-glucopyranoside
CC(=O)C[C@@H](c1ccccc1)C2=C(O)c3ccccc3OC2=O	SWF	s-warfarin
N[C@@H](CO)C1=N\\C(=C/c2c[nH]c3ccccc23)C(=O)N1CC(O)=O	SWG	2-[(4z)-2-[(1r)-1-amino-2-hydroxy-ethyl]-4-(1h-indol-3-ylmethylidene)-5-oxo-imidazol-1-yl]ethanoic acid
O[B-](O)(O)c1ccc(COc2ccc(cc2)/C=C/3SC(=O)N(Cc4ccc(F)cc4)C/3=O)cc1	SWH	{4-[(4-{(z)-[3-(4-fluorobenzyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}phenoxy)methyl]phenyl}(trihydroxy)borate(1-)
CO[C@@H]1C[C@H](C)O[C@@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)\C=C\C(=C/C[C@@H](O)C[C@H]3O[C@@H](CC=C3)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](OC(=O)/C=C/C(=C/C[C@H](O)C[C@H]4O[C@@H](CC=C4)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)C)[C@@H](C)[C@@H](O)[C@H](C)CC[C@H]5C[C@@H](C[C@H](C)O5)OC)C)C1	SWI	swinholide a
CC(=O)[C@H](CC#C)NC(=O)CN	SWJ	2-azanyl-~{n}-[(3~{s})-2-oxidanylidenehex-5-yn-3-yl]ethanamide
Fc1ccccc1Cc2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5	SWK	3-[(2-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{h}-pyrrolo[2,3-b]pyridine
CCCC[SH](O)c1sc2nc(cc(c3cnc(C)n3C)c2c1N)c4sccn4	SWL	2-[butyl(oxidanyl)-$l^{3}-sulfanyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
FC(F)(Br)C(=O)Nc1sc(nn1)c2ccncc2	SWM	2-bromanyl-2,2-bis(fluoranyl)-~{n}-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanamide
C1CC(CCN1)n2cc(cn2)c3cnc4[nH]cc(Cc5ccccc5)c4c3	SWN	3-(phenylmethyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{h}-pyrrolo[2,3-b]pyridine
CCCCCCCCCc1cc(O)cc(O)n1	SWO	6-nonylpyridine-2,4-diol
COC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c4c(F)ccc(Cl)c4F)c5cc2ccn5)c1	SWP	methyl ((10r,14s)-14-(4-(3-chloro-2,6-difluorophenyl)-6-oxo-3,6-dihydro-1(2h)-pyridinyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.0~2,7~]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl)carbamate
CSc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1	SWQ	6-(3-methylsulfanylphenyl)sulfanyl-2~{h}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CC1(C)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(C(=O)N1CC(=O)N\N=C\C=C\c3oc(cc3)[N+]([O-])=O)c4ccc(Cl)cc4	SWR	n'-(4-chlorophenyl)-n-[(4r)-3-(4-chlorophenyl)-5,5-dimethyl-1-(2-{(2e)-2-[(2e)-3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]hydrazin-1-yl}-2-oxoethyl)-2-oxoimidazolidin-4-yl]-n-hydroxyurea
CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c2cnc3cc(ncc3c2)N4CCC4	SWS	7-(azetidin-1-yl)-~{n}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]-1,6-naphthyridine-3-carboxamide
Cc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1	SWT	6-(4-methylphenyl)sulfanyl-2~{h}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CC1=CC(=O)Oc2cc(C[S](N)(=O)=O)ccc12	SWU	(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide
Fc1ccccc1N[S](=O)(=O)c2cccc(NC(=O)c3cnccn3)c2	SWV	~{n}-[3-[(2-fluorophenyl)sulfamoyl]phenyl]pyrazine-2-carboxamide
N[C@H](CSCCO)C(O)=O	SWW	(2~{s})-2-azanyl-3-(2-hydroxyethylsulfanyl)propanoic acid
OCc1ccc(cc1)c2cncnc2	SWX	(4-pyrimidin-5-ylphenyl)methanol
COc1ccc(cc1)n2c(SCCCN3C(=O)c4cccc5cccc(C3=O)c45)nnc2c6ccncc6	SWY	2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
O=S	SX	sulfur oxide
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(Br)c3c(N)ncnc23)C(O)=O	SX0	(2s)-2-amino-4-({[(2s,3s,4r,5r)-5-(4-amino-5-bromo-7h-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name)
Nc1ccc(Br)cc1C(O)=O	SX1	2-amino-5-bromobenzoic acid
OC(=O)CCC(=O)Nc1ccc(Br)cn1	SX2	4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid
C[C@@H]1C[C@H](C)CN(C1)C(=O)c2cc(Br)ccc2N	SX3	4-bromo-2-{[(3r,5s)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline
Nc1ccc(Br)cc1C(=O)N2CCC[C@@H]2Cc3ccccc3Cl	SX4	4-bromo-2-{[(2r)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline
C[C@@H]1C[C@H](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)CCC(O)=O	SX5	4-[(4-bromo-2-{[(3r,5s)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid
C[C@H]1C[C@@H](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N3CCOCC3	SX6	n-(4-bromo-2-{[(3r,5s)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide
CCn1nccc1c2c[nH]c3ncc(cc23)c4ccc(N)c(c4)C(=O)N(C)C	SX7	2-amino-5-[3-(1-ethyl-1h-pyrazol-5-yl)-1h-pyrrolo[2,3-b]pyridin-5-yl]-n,n-dimethylbenzamide
Cn1cc(cn1)c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2	SX8	6-{[6-(1-methyl-1h-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline
CC(=O)N1CCN(CC1)/C=C/Cc2ccccc2	SX9	1-{4-[(1e)-3-phenylprop-1-en-1-yl]piperazin-1-yl}ethan-1-one
CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O	SXA	thioacetic acid s-{2-[3-(2-hydroxy-3,3-dimethyl-4-phosphonooxy-butyrylamino)-propionylamino]-ethyl} ester
CCO[P@](=O)(CCCc1cc2C[S@@+](C)[Pd@@]3(Br)[S@+](C)Cc(c1)c23)Oc4ccc(cc4)[N+]([O-])=O	SXC	bromo(4-{3-[(r)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}-2,6-bis[(methylsulfanyl-kappas)methyl]phenyl-kappac~1~)palladium(2+)
CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O	SXD	n-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-n~3~-[(2s)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
CCO[P@@](=O)(NC(C)C)OC[C@H](N)C(O)=O	SXE	o-{(s)-ethoxy[(1-methylethyl)amino]phosphoryl}-l-serine
CCCCC[C@H]1CCCCCCC(=O)CCC(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@@H](OC(C)=O)[C@@H](C)O[C@H]3O1)[C@H](O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]2OC(=O)/C=C/c4ccccc4	SXF	[(1~{s},3~{r},4~{s},5~{r},6~{r},8~{r},10~{s},23~{r},24~{r},25~{r},26~{r})-5-acetyloxy-6-methyl-4,26-bis(oxidanyl)-17,20-bis(oxidanylidene)-10-pentyl-24-[(~{e})-3-phenylprop-2-enoyl]oxy-2,7,9,21,27-pentaoxatricyclo[21.3.1.0^{3,8}]heptacosan-25-yl] (~{e})-2-methylbut-2-enoate
N[S](=O)(=O)c1c(F)c(F)c(N[S](=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F	SXG	2,3,4,5,6-pentafluoro-n-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)benzenesulfonamide
CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O	SXH	s-[2-({n-[(2s)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate
OC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)Oc3cccc(Cl)c3c4[nH]nnn4	SXI	(3s,4as,6s,8ar)-6-[3-chloro-2-(1h-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid
CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C4[C@@]5(C)CC(=C(O)C(C)(C)[C@@H]5CC[C@@]34C)C#N)C(O)=O	SXJ	(13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid
OC(=O)COc1ccc(cc1)c2ccc(F)cc2F	SXK	[(2',4'-difluorobiphenyl-4-yl)oxy]acetic acid
CC1=CC(=O)Oc2cc(ccc12)C(F)(F)[S](N)(=O)=O	SXL	bis(fluoranyl)-(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide
CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O	SXM	3-{[2-({n-[(2s)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-3-oxopropanoic acid
CC(C)CCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](OC(C)(C)[C@@H](O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)[C@H](O)[C@@H](O)[C@@H]1O	SXN	salinixanthin
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O	SXO	s-[2-({n-[(2s)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
Cc1nn(c(n1)[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2OCC(O)=O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)c5cc(Cl)ccc5Cl	SXP	2-[(2s,3r,4s,5r,6r)-2-[2-[2,5-bis(chloranyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-5-oxidanyl-oxan-3-yl]oxyethanoic acid
Clc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1Cl	SXQ	3-(3,4-dichlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one
CC(C)(COP(O)O)[C@H](O)C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1	SXR	n~3~-{(2s)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-n-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide
Nc1ccc2C(=O)N[S](=O)(=O)c2c1	SXS	6-amino-1,2-benzothiazol-3(2h)-one 1,1-dioxide
Cc1ccc(cc1)[S](=O)(=O)N2CCCN(CCCN(CC(=C)C2)[S](=O)(=O)c3ccc(C)cc3)Cc4ccccc4	SXU	9-benzyl-1,5-bis(4-methylbenzene-1-sulfonyl)-3-methylidene-1,5,9-triazacyclododecane
CC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O	SXV	n~3~-[(2s)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-n-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide
COc1cc(\C=C\C(O)=O)cc(OC)c1O	SXX	sinapinate
CC(C)CC(=O)N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O	SXZ	(2s)-4-({[(2s,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-[(3-methylbutanoyl)amino]butanoic acid
CCNC(=O)[C@H](C)NC(=O)Cn1cc(cn1)c2c(C)onc2C	SY0	(2~{s})-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazol-1-yl]ethanoylamino]-~{n}-ethyl-propanamide
N[C@@H]1CCCN(C1)C2=Nc3ccccc3C(=O)N2Cc4ccccc4C#N	SY1	2-({2-[(3r)-3-aminopiperidin-1-yl]-4-oxoquinazolin-3(4h)-yl}methyl)benzonitrile
CC(C)[C@@H]/1NC(=O)[C@H](CCCCNC(=O)\C=C/1)NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)C(C)C	SY2	n-{[(1s)-2-methyl-1-{[(5s,8s)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carbamoyl}-l-valine
Cc1ccc(F)cc1NC(=O)c2ccncc2	SY3	n-(5-fluoro-2-methylphenyl)pyridine-4-carboxamide
CCC[S](=O)(=O)Nc1cc(N)c(F)cc1F	SY4	~{n}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide
CN(CC(O)=O)NC(=O)C[C@H](N)C[C@@H](O)CNCCCN	SY5	2-[[[(3~{r},5~{r})-3-azanyl-6-(3-azanylpropylamino)-5-oxidanyl-hexanoyl]amino]-methyl-amino]ethanoic acid
O[C@@H]1CCN(C1)c2ccc3c(O)c(ncc3n2)C(=O)NCc4ccc(nc4)C#N	SY6	n-[(6-cyanopyridin-3-yl)methyl]-5-oxidanyl-2-[(3r)-3-oxidanylpyrrolidin-1-yl]-1,7-naphthyridine-6-carboxamide
COc1cc(CN2[C@H](N[C@H]([C@@H]2c3ccnc(OC)c3)c4ccnc(OC)c4)c5ccnc(OC)c5)ccn1	SY7	2-methoxy-4-[[(4~{s},5~{s})-2,4,5-tris(2-methoxypyridin-4-yl)imidazolidin-1-yl]methyl]pyridine
CC(=O)CCCN	SY8	5-azanylpentan-2-one
O=C1C[C@@H]2OCC=C3C[N@]4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1c7ccccc67	SY9	strychnine
COc1c(F)c(F)cc(C(O)=O)c1F	SYA	2,4,5-tris(fluoranyl)-3-methoxy-benzoic acid
O[P](O)(=O)Cc1ccccn1	SYC	(pyridin-2-ylmethyl)phosphonic acid
O[P](O)(=O)Cc1ccc(cn1)c2ccccc2	SYD	[(5-phenylpyridin-2-yl)methyl]phosphonic acid
O[P](O)(=O)Cc1ccc2ccccc2n1	SYE	(quinolin-2-ylmethyl)phosphonic acid
CC(=O)NCc1cc(ccc1OCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C)c5cn6CCCc6n5	SYF	(2~{s},4~{r})-1-[(2~{s})-2-[3-[2-[2-[2-(acetamidomethyl)-4-(6,7-dihydro-5~{h}-pyrrolo[1,2-a]imidazol-2-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-~{n}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CC[C@H](N)c1ccccc1O	SYG	2-[(1~{s})-1-azanylpropyl]phenol
C=C1CCN(CC1)C(=O)Cn2nnc3ccccc23	SYH	2-(1h-benzo[d][1,2,3]triazol-1-yl)-1-(4-methylenepiperidin-1-yl)ethan-1-one
CCN(CC)C(=O)N(C)c1ccc(C(=O)Nc2nnnn2C)c(n1)C(F)(F)F	SYI	6-[diethylcarbamoyl(methyl)amino]-n-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)pyridine-3-carboxamide
Fc1ccccc1[S](=O)(=O)NCc2occc2	SYJ	2-fluoranyl-~{n}-(furan-2-ylmethyl)benzenesulfonamide
CNCC[C@@H](O)c1cccc(OCC2CCCCC2)c1	SYL	(1r)-1-[3-(cyclohexylmethoxy)phenyl]-3-(methylamino)propan-1-ol
C[C@H](C[C@H](N)C([O-])=O)C(O)=O	SYM	2s,4r-4-methylglutamate
C=Cc1ccccc1	SYN	ethenylbenzene
CCCCCC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O	SYO	[(3s)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate
CCC(=O)NCCNc1cc(NCCS)ncn1	SYP	n-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide
C[C@H](NC(=O)c1cccc(C)n1)C2CC2	SYQ	(s)-n-(1-cyclopropylethyl)-6-methylpicolinamide
COC(=O)c1cc(OC)c(O)c(OC)c1	SYR	syringate
N[C@@H](C[Se]CC(N)=O)C(O)=O	SYS	3-[(2-amino-2-oxoethyl)selanyl]-l-alanine
C[N@@+]12CCc3cc4OCOc4cc3[C@@H]1Cc5ccc6OCOc6c5C2	SYT	(5s,12bs)-5-methyl-6,7,12b,13-tetrahydro-2h,4h,10h-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium
OCC1=CN(Cc2ccc(cc2C(F)(F)F)C(F)(F)F)C(=S)N1	SYU	3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1~{h}-imidazole-2-thione
CN1C(=O)Oc2cc(N)ccc12	SYV	6-azanyl-3-methyl-1,3-benzoxazol-2-one
C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc3NC(=O)Oc3c2)C(=O)c4ccc5n(C)ccc5c4	SYW	(r)-6-((2-methyl-4-(1-methyl-1h-indole-5-carbonyl)piperazin-1-yl)sulfonyl)benzo[d]oxazol-2(3h)-one
CN1CCN(CC1)C(=O)[C@H]2CCCO2	SYX	(4-methylpiperazin-1-yl)[(2r)-oxolan-2-yl]methanone
COC(=O)c1sccc1NC(=O)Cc2sccc2	SYY	methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
Cc1cccc(c1)C(=O)NCCN2C(=O)CSC2=O	SYZ	n-(2-(2,4-dioxothiazolidin-3-yl)ethyl)-3-methylbenzamide
N[C@@H](Cc1ccccc1)[C@H](O)CN2CC[C@H](C[C@H]2C(O)=O)[S](=O)(=O)c3ccncc3	SZ0	(2s,4r)-1-[(2r,3s)-3-amino-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxylic acid
NC1CCCCCC1	SZ1	cycloheptanamine
C1CCC(CC1)c2onc(n2)c3ccncc3	SZ2	5-cyclohexyl-3-(pyridin-4-yl)-1,2,4-oxadiazole
N[C@@H]1CC[C@@H](O)CC1	SZ3	trans-4-aminocyclohexanol
COc1cccc(CN)c1	SZ4	1-(3-methoxyphenyl)methanamine
Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2	SZ5	2-(4-methylphenyl)-3,4-dihydroquinazolin-4-one
Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CNC(=O)C(F)F)cc3)C(=O)c4ccc(O)cc4O	SZ6	n-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-n-(4-{[(difluoroacetyl)amino]methyl}benzyl)-2,4-dihydroxybenzamide
O=C(N/N=C/c1sccc1)C2CC2	SZ7	~{n}-[(~{e})-thiophen-2-ylmethylideneamino]cyclopropanecarboxamide
COC(=O)[C@@H]1C[C@@H](N)CN1C	SZ8	methyl (4r)-4-amino-1-methyl-l-prolinate
Cc1oc(C)c(CN)c1	SZ9	1-(2,5-dimethylfuran-3-yl)methanamine
O=C(NCCc1sccc1)c2ccncc2	SZA	~{n}-(2-thiophen-2-ylethyl)pyridine-4-carboxamide
O=C1NC(=O)C=C1	SZB	succinimide
FC(F)(F)c1ccc(cc1)c2[nH]c3c(cccc3[S](=O)(=O)NC4CCCC4)n2	SZC	n-cyclopentyl-2-[4-(trifluoromethyl)phenyl]-3h-benzimidazole-4-sulfonamide
Fc1cc(F)cc(c1)C(=O)Nc2cccc(c2)[S](=O)(=O)Nc3ccc(OC(F)(F)F)cc3	SZD	3,5-bis(fluoranyl)-~{n}-[3-[[4-(trifluoromethyloxy)phenyl]sulfamoyl]phenyl]benzamide
CN1CCN(CC1=O)c2ncccc2F	SZE	4-(3-fluoranylpyridin-2-yl)-1-methyl-piperazin-2-one
CN[C@@H](Cc1cn(OC)c2ccccc12)C(O)=O	SZF	1-methoxy-n-methyl-l-tryptophan
FC(F)Oc1ccc(N[S](=O)(=O)c2ccc(Cl)c(NC(=O)c3cc(F)cc(F)c3)c2)cc1	SZG	~{n}-[5-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]-2-chloranyl-phenyl]-3,5-bis(fluoranyl)benzamide
C[C@@H](CCCC(/C)=C/CO[P](O)(=O)O[P](O)(O)=O)COC(=O)[C@H](NN)C(F)(F)F	SZH	(2s,6e)-8-{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}-2,6-dimethyloct-6-en-1-yl (2s)-3,3,3-trifluoro-2-hydrazinopropanoate
O[B](O)(O)CSc1nc2ccccc2n1Cc3ccc(cc3C(F)(F)F)C(F)(F)F	SZI	[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]sulfanylmethyl-$l^{3}-oxidanyl-bis(oxidanyl)boron
FC(F)Oc1ccc(N[S](=O)(=O)c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)cc1	SZJ	~{n}-[3-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]phenyl]-3,5-bis(fluoranyl)benzamide
CCn1c(NCc2occc2)nc3ccccc13	SZK	(1-ethyl-1h-benzoimidazol-2-yl)-furan-2-ylmethyl-aminee
COc1ncnc2[nH]cnc12	SZL	6-methoxy-9h-purine
Cc1cccc(c1)C(=O)NCCN2C(=O)CCC2=O	SZN	n-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-methylbenzamide
Cc1c(ccc2N=CN(C(=O)c12)c3ccccc3)C(=O)C4=C(O)CCCC4=O	SZO	5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one
Fc1cc(F)cc(c1)C(=O)Nc2cc(ccc2Cl)[S](=O)(=O)Nc3ccc(OC(F)(F)F)cc3	SZP	n-(2-chloro-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}phenyl)-3,5-difluorobenzamide
COC(=O)\C=C\c1ccc(O)c(OC)c1	SZQ	trans-methylferulate
O[C@H](CCC#N)C(O)=O	SZR	(2r)-4-cyano-2-hydroxybutanoic acid
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)CC(=O)OCc2ccccc2)[C@H]1O	SZS	methyl 3-o-[3-(benzyloxy)-3-oxopropanoyl]-beta-d-galactopyranoside
Fc1cccnc1CNC(=O)c2coc(CCNCCc3[nH]c4ccccc4n3)n2	SZU	2-[2-[2-(1~{h}-benzimidazol-2-yl)ethylamino]ethyl]-~{n}-[(3-fluoranylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide
OC(=O)c1ccc(Nc2n3ccncc3nc2c4ccccc4O)cc1C(O)=O	SZV	4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]amino}benzene-1,2-dicarboxylic acid
CN([C@H]1CCCN(CCC#N)C1)c2ncnc3[nH]c4cc(Cl)ccc4c23	SZW	3-[(3~{s})-3-[(7-chloranyl-9~{h}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile
O=C(Nc1ccccn1)[C@H]2COCCO2	SZX	(2r)-n-(pyridin-2-yl)-1,4-dioxane-2-carboxamide
CC(=O)Nc1cnccc1C	SZY	n-(4-methylpyridin-3-yl)acetamide
OC[C@H]1O[C@@H](SC(/CC=C)=N/O[S](O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O	SZZ	sinigrin
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	T	thymidine-5'-monophosphate
N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc2ccccc2)C(O)=O	T00	n-[(2r,3s)-3-amino-2-hydroxy-4-phenylbutyl]-l-phenylalanine
OC(=O)CC[C@H](N[P](O)(=O)OC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O)=O	T01	n-(4-fluorobenzoyl)-l-gamma-glutamyl-o-[(s)-{[(1s)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-l-serine
CC(C)c1nn(c2ccc(Cl)cc2)c3nc(C)cc(C(O)=O)c13	T02	1-(4-chlorophenyl)-6-methyl-3-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Fc1ccc(CSc2[nH]cnn2)cc1	T03	3-[(4-fluorobenzyl)sulfanyl]-4h-1,2,4-triazole
OC(=O)CC[C@@H](NC(=O)c1cc(CNc2ccc(cc2)\C=C3/SC(=S)NC3=O)ccc1F)C(O)=O	T04	2-[[2-fluoro-5-[[[4-[(z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]amino]methyl]phenyl]carbonylamino]pentanedioic acid
Cc1cccc(Oc2cc(ccc2C(O)=O)[S](=O)(=O)N3CCC[C@@H](C3)N4C=C(C)C(=O)NC4=O)c1	T05	4-{[(3s)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)piperidin-1-yl]sulfonyl}-2-(3-methylphenoxy)benzoic acid
CCC(CC)c1nn(c2ccc(F)cc2)c3nc(CC)cc(C(O)=O)c13	T06	6-ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Nc1[nH]c(SCc2ccc(Cl)cc2Cl)nn1	T07	5-[(2,4-dichlorobenzyl)sulfanyl]-4h-1,2,4-triazol-3-amine
Cc1cc(ccc1OC[C@@H](O)CO)C(C)(C)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2	T08	(2s)-3-{4-[2-(4-{[(2r)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propan-2-yl]-2-methylphenoxy}propane-1,2-diol
CCCC[C@@H](C)C[C@H](N)C(O)=O	T09	(2s,4r)-2-amino-4-methyloctanoic acid
NC1=NC2=C(CCCN2)C(=O)N1	T0A	5-deazatetrahydropterin
COc1cc2nc(nc(N)c2cc1OC)N3CCN([C@H]4CCCC[C@@H]34)C(=O)c5occc5	T0B	[(4~{a}~{r},8~{a}~{s})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone
OC1=C([C@H](OC1=O)c2ccc(OCc3cccc4ccccc34)cc2)c5ccccc5	T0C	(2~{r})-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxidanyl-3-phenyl-2~{h}-furan-5-one
CC(C)C[C@H](NC(=O)OCC(C)(C)c1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](OC(C)=O)[S](O)(=O)=O	T0D	(2~{s})-~{n}-[(1~{r})-1-[bis($l^{1}-oxidanyl)-methoxy-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{r})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[[2-(3-chlorophenyl)-2-methyl-propoxy]-oxidanylidene-methyl]amino]-4-methyl-pentanamide
Fc1ccc(cc1C(=O)NCc2[nH]ncc2)[C@@H]3CCNC[C@H]3COc4ccc5OCOc5c4	T0E	5-[(3s,4r)-3-{[(2h-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-n-[(1h-pyrazol-5-yl)methyl]benzamide
CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ncccc3c4ccccc4Cl)c5cc(F)ccc5F	T0F	(2e,4ar,7as)-6-[(3m)-3-(2-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4h-pyrrolo[3,4-d]pyrimidin-4-one
CC(C)(O)CCC[CH]=[C@@]=[C]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C	T0H	(1r,3s,z)-5-(2-((3as,7as,e)-1-(6-hydroxy-6-methylhept-1-en-1-ylidene)-7a-methyloctahydro-4h-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol
N[C@@H](Cc1cc(n2ccnc2)c(O)cc1O)C(O)=O	T0I	(2s)-2-amino-3-(2,4-dihydroxy-5-imidazol-1-yl-phenyl)propanoic acid
NC(=O)C1CCN(CC1)C(=O)Nc2ccccc2	T0J	n~1~-phenylpiperidine-1,4-dicarboxamide
O=C(CCc1cccnc1)N[C@H](CS[C@@H](Cc2ccccc2)C(=O)NCCc3cccnc3)Cc4ccccc4	T0K	(2s)-3-phenyl-2-({(2s)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-n-[2-(pyridin-3-yl)ethyl]propanamide
OC(=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)c(c3)C#N	T0L	4-(4-chloranyl-3-cyano-phenyl)-1~{h}-indole-6-carboxylic acid
CC[Hg]Sc1ccccc1C(O)=O	T0M	thiomersal
CN1CCN(C)C1N[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O	T0N	~{n}-(1,3-dimethylimidazolidin-2-yl)-[[(2~{r},3~{s},5~{r})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy]phosphonamidic acid
Clc1[nH]cnc1	T0O	5-chloro-1h-imidazole
NC1=Nc2c(n(CC(=O)c3ccccc3)c[n]2[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]4F)C(=O)N1	T0P	[(2~{r},3~{r},4~{s},5~{r})-5-(2-azanyl-6-oxidanylidene-7-phenacyl-1~{h}-purin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
CN1CCN(C)C1N[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O	T0Q	~{n}-(1,3-dimethylimidazolidin-2-yl)-[[(2~{r},3~{s},5~{r})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy]phosphonamidic acid
CN(C)CCOc1ccc(cc1)C(=C(/CCCl)c2ccccc2)/c3ccccc3	T0R	 toremifene
CC(=O)NCc1ccc(cc1)[S](N)(=O)=O	T0S	n-[(4-sulfamoylphenyl)methyl]acetamide
Nc1ccccc1/C=C/c2ccc(cc2)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3	T0T	(1r)-1-{4-[(e)-2-(2-aminophenyl)ethenyl]phenyl}-1,4-anhydro-2-deoxy-5-o-phosphonato-d-erythro-pentitol
Oc1ccc(Cc2ccc(O)cc2)cc1	T0U	4,4'-methylenediphenol
Fc1cccc(CNCc2occc2)c1	T0V	1-(3-fluorophenyl)-n-[(furan-2-yl)methyl]methanamine
CCN(Cc1cocc1)C(=O)Cn2nnc3ccccc23	T0W	2-(benzotriazol-1-yl)-~{n}-ethyl-~{n}-(furan-3-ylmethyl)ethanamide
Cc1c2[nH]ccc2c(cc1C(O)=O)c3ccc(Cl)c(c3)C#N	T0X	4-(4-chloranyl-3-cyano-phenyl)-7-methyl-1~{h}-indole-6-carboxylic acid
OC1CCN(CC1)Cc2cscc2	T0Y	1-[(thiophen-3-yl)methyl]piperidin-4-ol
OCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3	T10	[1-(1-benzyl-3-hydroxy-2-oxo-propylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
N[C@@H](Cc1ccc(cc1)C2(NN2)C(F)(F)F)C(O)=O	T11	4-[3-(trifluoromethyl)diaziridin-3-yl]-l-phenylalanine
CC(C)(C)C(=O)Oc1ccc2n(CCCO)c(NC(=O)c3cccc(c3)[N+]([O-])=O)nc2c1	T12	1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]-1h-benzimidazol-5-yl pivalate
COc1ccc(N[S](=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F	T13	2,3,4,5,6-pentafluoro-n-(3-fluoro-4-methoxyphenyl)benzenesulfonamide
FC(F)(F)c1cc(cc2nc([nH]c12)C3=NOC4(CCCCC4)C3)c5ccccc5C(F)(F)F	T14	3-{7-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-1h-benzimidazol-2-yl}-1-oxa-2-azaspiro[4.5]dec-2-ene
CC1=CC=C(N[S](=O)(=O)Cc2ccccc2)C(=O)N1CC(=O)NCc3n(CC(=O)NC(C)(C)C)cnc3C	T15	2-{3-[(benzylsulfonyl)amino]-6-methyl-2-oxopyridin-1(2h)-yl}-n-({1-[2-(tert-butylamino)-2-oxoethyl]-4-methyl-1h-imidazol-5-yl}methyl)acetamide
OB(O)[C@H](CCC(Br)Br)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccccc2)NC(=O)CCCC=O	T16	borolog2
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCn4cc(CCCC(=O)NCC(O)=O)nn4)C(=O)O[C@]13C)OC	T17	{[4-(1-{3-[(3as,4r,7r,9r,10r,11r,13r,15r,15ar)-10-{[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2h-pyran-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxododecahydro-2h-oxacyclotetradecino[4,3-d][1,3]oxazol-1(4h)-yl]propyl}-1h-1,2,3-triazol-4-yl)butanoyl]amino}acetic acid
C[S](=O)(=O)Nc1ccc2NC(=C[S](=O)(=O)c2c1)C3=C(O)c4cc(F)ccc4N(Cc5ccc(F)cc5)C3=O	T18	n-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4h-1,4-benzothiazin-7-yl}methanesulfonamide
CC(C)[C@H](NC(=O)c1cccn1C(=O)[C@H](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)B(O)O	T19	phenylmethylenecarboxy-(methyleneamino-formyl-diphenylmethyl)methy-pro-boroval
CC[As+](CC)(CC)CC	T1A	tetraethylarsonium ion
CCc1ccc2[nH]c(nc2c1)c3cnnn3C	T1B	5-ethyl-2-(3-methyl-1,2,3-triazol-4-yl)-1~{h}-benzimidazole
C[NH+](C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(NC(=O)CNC(C)(C)C)c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)[NH+](C)C	T1C	tigecycline
COc1ccc(cc1N2CC(=O)N[S]2(=O)=O)c3ccccc3	T1D	5-(4-methoxybiphenyl-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide
CNC(NC1CCN(CC1)c2cc(OC)cc(OC)c2)=NC	T1E	1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2,3-dimethyl-guanidine
CN1[C@H](CN(C1=O)C2=CC=CN([C@@H](c3ccc(C)cc3)c4cn(nc4c5ccccc5C)C6CCCC6)C2=O)C(=O)NC78CCC(CC7)NC8=O	T1F	(4r)-1-[1-[(s)-[1-cyclopentyl-3-(2-methylphenyl)pyrazol-4-yl]-(4-methylphenyl)methyl]-2-oxidanylidene-pyridin-3-yl]-3-methyl-2-oxidanylidene-n-(3-oxidanylidene-2-azabicyclo[2.2.2]octan-4-yl)imidazolidine-4-carboxamide
C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P]([O-])([O-])=O)n2cnc3c(N)ncnc23	T1G	(2s,3s)-3-hydroxy-2-methylbutanoyl-coa
CNC(NC1CCN(CC1)CC(=O)NCc2ccc3[nH]c(nc3c2)c4cnnn4C)=NC	T1H	2-[4-[[(~{e})-~{n},~{n}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{n}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{h}-benzimidazol-5-yl]methyl]ethanamide
Oc1cccc(c1)c2cccc(O)c2	T1I	(1p)-[1,1'-biphenyl]-3,3'-diol
Oc1ccccc1CNc2[nH]c3ccccc3n2	T1J	2-{[(1h-benzimidazol-2-yl)amino]methyl}phenol
CCN(C)c1cc(nc2nccn12)c3ccccc3O	T1K	2-[5-[ethyl(methyl)amino]imidazo[1,2-a]pyrimidin-7-yl]phenol
Cc1c2[nH]ccc2c(cc1C(=O)N[S](=O)(=O)C3CC3)c4ccc(Cl)c(Oc5ccccn5)c4	T1L	4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{n}-cyclopropylsulfonyl-7-methyl-1~{h}-indole-6-carboxamide
C[C@@H]1[C@@H](O)CCCN1Cc2ccccc2	T1M	(2r,3r)-1-benzyl-2-methylpiperidin-3-ol
CSc1ccc2cc(ccc2c1)[C@H](C)C(O)=O	T1N	(2s)-2-[6-(methylsulfanyl)naphthalen-2-yl]propanoic acid
CC(=O)CNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]12	T1O	5-[(3as,4r,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]-n-(2-oxopropyl)pentanamide
OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)N(CCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O	T1P	3-{2,6,8-trioxo-9-[(2r,3s,4r)-2,3,4,5-tetrahydroxypentyl]-1,2,3,6,8,9-hexahydro-7h-purin-7-yl}propyl dihydrogen phosphate
CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C2=Cc3cnc(NCCCO)nc3N(C)C2=O	T1Q	n-(2,4-difluoro-3-{2-[(3-hydroxypropyl)amino]-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl}phenyl)propane-1-sulfonamide
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3C[C@@H]4CO[C@@H]5O[C@H]3C[C@H]45	T1R	(1r,3as,5r,6s,7ar)-octahydro-1,6-epoxy-2-benzofuran-5-yl [(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Clc1cccc(CN2CCOCC2)c1	T1S	4-[(3-chlorophenyl)methyl]morpholine
FC(F)(F)c1[nH]ncc1c2nc3ccc4[nH]ncc4c3c5CC[S@@](=O)Cc25	T1T	7-(3-(trifluoromethyl)-1h-pyrazol-4yl)-3,8,10,11-tetrahydropyrazolo[4,3-f]thiopyrano[3,4-c]quinoline 9-oxide
Cn1c(CO)nc2ccccc12	T1U	(1-methyl-1h-benzimidazol-2-yl)methanol
CC(=O)N1CCN(CC1)[S](=O)(=O)c2sccc2	T1V	1-{4-[(thiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one
C[C@H]1CCCCN1C(=O)N2CCOCC2	T1W	[(2~{s})-2-methylpiperidin-1-yl]-morpholin-4-yl-methanone
COc1ccc(F)c2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)c4sc5cccc(F)c5n4	T1X	7-fluoro-n-[(2s)-1-({(1s,2s)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1h-indole-2-carboxamide
CC(=O)N1CCN(CC1)[S](=O)(=O)c2cccc(F)c2	T1Y	1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
OCc1cn(nn1)c2ccc(Cl)c(Cl)c2	T1Z	[1-(3,4-dichlorophenyl)-1,2,3-triazol-4-yl]methanol
[O-][N+](=O)c1cccc(c1)C(=O)Nc2nc3cc(CN4CCCCC4)ccc3n2c5ccccc5	T20	3-nitro-n-{1-phenyl-5-[(piperidin-1-yl)methyl]-1h-1,3-benzimidazol-2-yl}benzamide
FC(F)(F)c1cccc(c1)c2oc3C=CNC(=O)c3c2	T21	2-[3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-4(5h)-one
CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(Cc3ccccc3C#N)C1=O	T22	2-({6-[(3r)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl}methyl)benzonitrile
CO[C@@H]1[C@H](C)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O	T23	2'-o-methyl-3'-methyl-3'-deoxy-arabinofuranosyl-thymine-5'-phosphate
CC\C=C/C[C@H](O)/C=C/C=C\CCCCCCCC(O)=O	T24	(9z,11e,13s,15z)-13-hydroxyoctadeca-9,11,15-trienoic acid
CCCCC[C@@H]1O[C@@H]1C\C=C/CCCCCCCC(O)=O	T25	(9z)-11-[(2r,3s)-3-pentyloxiran-2-yl]undec-9-enoic acid
OC(=O)CC[C@@H](NC(=O)c1cccc(NCc2ccc(cc2)\C=C3/SC(=S)NC3=O)c1)C(O)=O	T26	(2r)-2-[[3-[[4-[(z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylamino]phenyl]carbonylamino]pentanedioic acid
Cc1cc(/C=C/C#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2	T27	4-{[4-({4-[(e)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile
Nc1ncc2CCCc3[nH]c4ccc(Br)cc4c3c2n1	T28	11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine
CCC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCSC(N)=N)B(O)O	T29	tri166 (bifunctional boronate inhibitor)
COc1cc(Nc2ncc3n(n2)c(nc3C)c4ccccc4)cc(OC)c1OC	T2A	5-methyl-7-phenyl-n-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1	T2B	4-{4-[(2s)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy}phenol
OC(=O)[C@H]1NCCS1	T2C	(2s)-1,3-thiazolidine-2-carboxylic acid
O=C1CN(c2ccccc2)[S](=O)(=O)N1	T2D	1,2,5-thiadiazolidin-3-one-1,1-dioxide
Nc1ccc(NCc2cccnc2)c(c1)C(O)=O	T2E	5-azanyl-2-(pyridin-3-ylmethylamino)benzoic acid
Cc1c2[nH]ccc2c(cc1C(O)=O)c3ccc(Cl)cc3	T2F	4-(4-chlorophenyl)-7-methyl-1~{h}-indole-6-carboxylic acid
CC(=O)N1CCN(CC1)Cc2cccc(C)c2	T2G	1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
CCOc1cccc(c1)c2sc(N)nn2	T2H	5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
CN1C(=O)N(Cc2cccc3ccccc23)C(=O)c4c(C)c(ccc14)C(=O)C5=C(O)CCCC5=O	T2I	1,5-dimethyl-3-(naphthalen-1-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
CC(=O)N1CCN(CC1)c2ccccc2[N+]([O-])=O	T2J	1 1-(4-(2-nitrophenyl)piperazin-1-yl)ethan-1-one
OC(=O)CCc1oc(c2cc(Cl)cc(Cl)c2)c(n1)c3ccccc3	T2K	3-[5-[3,5-bis(chloranyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)c4sc5cccc(F)c5n4)C2(C)C	T2L	(1r,2s,5s)-n-{(1s,2s)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CN(NC(=O)OC(C)(C)C)C#N	T2M	tert-butyl 2-cyano-2-methylhydrazinecarboxylate
O1[Fe]O[Fe]2S[Fe][S@+]2[Fe]1	T2N	3,5-dioxa-7-thia-1-thionia-2$l^{2},4$l^{2},6$l^{3},8$l^{2}-tetraferrabicyclo[4.2.0]octane
Cc1c2[nH]ccc2c(cc1C(=O)N[S](=O)(=O)C3CC3)c4ccc(Cl)cc4	T2O	4-(4-chlorophenyl)-~{n}-cyclopropylsulfonyl-7-methyl-1~{h}-indole-6-carboxamide
OC[C@@H](O)[C@H](O)[C@@H](O)CN1C(=O)N(CCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O	T2P	3-{2,6,8-trioxo-9-[(2s,3r,4r)-2,3,4,5-tetrahydroxypentyl]-1,2,3,6,8,9-hexahydro-7h-purin-7-yl}propyl dihydrogen phosphate
C[S](=O)(=O)C1CCN(CC1)c2cccc(CN3C=C(C=CC3=O)c4onc(n4)c5ccc(OC(F)(F)F)cc5)c2	T2Q	1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[3-[4-(trifluoromethyloxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2C[C@H]3CO[C@H]4O[C@@H]2C[C@@H]34)[S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5	T2R	(1s,3ar,5s,6r,7as)-octahydro-1,6-epoxy-2-benzofuran-5-yl {(2s,3r)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]-1-phenylbutan-2-yl}carbamate
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](O)(S)=S)O2)C(=O)NC1=O	T2S	thymidine-5'-dithiophosphorate
CO[C@@H]1[C@H](O)[C@@H](CNC(=O)[C@@H](C)C[C@H]2C[C@@H](O[C@@H]2CO[P](O)(O)=O)N3C=C(C)C(=O)NC3=O)O[C@H]1N4C=C(C)C(=O)NC4=O	T2T	[(2s,3s,5r)-3-[(2s)-3-({[(2r,3s,4r,5r)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)tetrahydrofuran-2-yl]methyl}amino)-2-methyl-3-oxopropyl]-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Clc1oc2ccccc2n1	T2U	2-chloro-1,3-benzoxazole
CC(=O)N1CCC[C@H](C1)c2sc3ccccc3n2	T2V	1-[(3r)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one
CNC(=O)O[C@@H](C)\C=C/C(=O)N[C@H]1CC[C@H](CC1)C\C=C(C)\C=C\[C@@H]2C[C@@](C)(O)CC(C)(C)O2	T2W	[(~{z},2~{s})-5-[[4-[(2~{e},4~{e})-3-methyl-5-[(2~{s},4~{r})-4,6,6-trimethyl-4-oxidanyl-oxan-2-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxidanylidene-pent-3-en-2-yl] ~{n}-methylcarbamate
CC(C)CC[C@@H](O)C(O)=O	T2X	(2r)-2-hydroxy-5-methylhexanoic acid
CC(=O)NCc1ccc2OCOc2c1	T2Y	n-[(2h-1,3-benzodioxol-5-yl)methyl]acetamide
CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)\C=C\C=C(/C)[C@H]2OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]2C	T2Z	[(2~{s},3~{s},4~{e},6~{s},7~{r},10~{r})-3,7-dimethyl-2-[(2~{e},4~{e},6~{r})-6-methyl-6-oxidanyl-7-[(2~{r},3~{r})-3-[(2~{r},3~{s})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] ethanoate
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O	T3	3,5,3'triiodothyronine
CC(C)n1c(nnc1C2(CC2)c3ccc(F)cc3)c4ccc(OC(F)(F)F)cc4	T30	3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4h-1,2,4-triazole
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@@](O)(S)=O)N2C=CC(=O)NC2=O	T31	thymidine 5'-monothiophosphate
C[C@H]1[C@H](CO[P](O)(O)=O)[C@@H](O)C[C@@H]1N2C=C(C)C(=O)NC2=O	T32	6'-alpha-methyl carbocyclic thymidine 5'-monophosphate
N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O	T33	3,3'-deiodo-thyroxine
Cc1ccc(cc1NCc2ccccc2)C(=O)NO	T34	4-methyl-~{n}-oxidanyl-3-[(phenylmethyl)amino]benzamide
CC[C@H](OC(=O)N(Cc1ccccc1)C(=O)Nc2cc(OC)cc(OC)c2)c3onc(c3)c4ccc(OC(C)(C)C(O)=O)cc4	T35	2-[4-[5-[(1~{s})-1-[(3,5-dimethoxyphenyl)carbamoyl-(phenylmethyl)carbamoyl]oxypropyl]-1,2-oxazol-3-yl]phenoxy]-2-methyl-propanoic acid
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1	T36	split linkage thymidine 5'-monophosphate
CC1=CN([C@H]2C[C@H](N)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	T37	3'-amino-2'deoxythymidine 5'-monophosphate
CCOCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O	T38	2'-o-ethoxymethylene thymidine 5'-monophosphate
COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O	T39	2'-o-methoxyethylene thymidine 5'-monophosphate
OCC(CO)(CO)NCCC[S](O)(=O)=O	T3A	n-(tris(hydroxymethyl)methyl)-3-aminopropanesulfonic acid
CC(C)C(=O)Nc1sc(cn1)C(=O)NCCN(Cc2ccccc2)C(=O)c3ccc(cc3)[S](=O)(=O)Nc4ccccc4	T3B	2-(2-methylpropanoylamino)-~{n}-[2-[(phenylmethyl)-[4-(phenylsulfamoyl)phenyl]carbonyl-amino]ethyl]-1,3-thiazole-5-carboxamide
CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)N4CCCNCC4)ncc2C#N	T3C	2-[[3-(1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C/C=C/CC(O)=O	T3D	(~{e})-6-[2-[3-[[(2~{r})-4-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxidanylidene-hex-3-enoic acid
CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)[S](N)(=O)=O)ncc2C#N	T3E	3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide
C[C@H]1O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](N)[C@H]1O	T3F	(3r,4s,5r,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl][hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CC(=O)N1CCN(CC1)[S](=O)(=O)c2c(F)cccc2F	T3G	1-{4-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
CNC(Nc1ccc(cc1)N2CCC[C@H]2C(=O)NCc3ccc4[nH]c(nc4c3)c5cnnn5C)=NC	T3H	(2~{s})-1-[4-[[(~{e})-~{n},~{n}'-dimethylcarbamimidoyl]amino]phenyl]-~{n}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{h}-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide
CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)cc2)c3cc[nH]c3c1C	T3I	4-(4-chlorophenyl)-~{n}-(dimethylsulfamoyl)-7-methyl-1~{h}-indole-6-carboxamide
CC(=O)N1CCO[C@@H](C1)c2ccc(F)cc2	T3J	1-[(2r)-2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one
COc1ccc(cc1OC2CCCC2)\C(C)=N\OCCC(=O)N3CCOCC3	T3K	3-[(~{e})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-morpholin-4-yl-propan-1-one
COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)c3ccc(cc3)C(O)=O	T3M	4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]benzoic acid
CC(=O)Nc1ccc(OCC(O)=O)cc1	T3N	2-(4-acetamidophenoxy)ethanoic acid
CC1=CC[C@H]2C[C@@H]1[C@@H](OC2(C)C)c3ccc(O)cc3	T3O	4-[(1s,2r,5s)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CC1=CN([C@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO)O2)C(=O)NC1=O	T3P	thymidine-3'-phosphate
C[C@H]1O[C@H](O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](N)[C@@H]1O	T3Q	[(3r,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl][hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CN[C@@H](CCC(C)C)C(O)=O	T3R	n,5-dimethyl-l-norleucine
CC1=CN([C@H]2C[C@H](O)[C@@H](CN3CCCCC3)O2)C(=O)NC1=O	T3S	5'-deoxy-5'-piperidin-1-ylthymidine
C1Oc2ccc(CNCc3ccccn3)cc2O1	T3T	1-(1,3-benzodioxol-5-yl)-~{n}-(pyridin-2-ylmethyl)methanamine
CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)c(Oc3cnccn3)c2)c4cc[nH]c4c1C	T3U	4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{n}-(dimethylsulfamoyl)-7-methyl-1~{h}-indole-6-carboxamide
CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2F	T3V	1-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
Ic1ccc(cc1)c2cn3C(=O)N=CCc3n2	T3W	2-(4-iodophenyl)-8~{h}-imidazo[1,2-c]pyrimidin-5-one
CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5[nH]ncc5c4)cc2C(F)(F)F	T3X	4-methyl-n-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[(1h-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O	T3Y	25,26,27,28-tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid
C[C@@H](NC(=O)c1cccc(C)n1)C2CC2	T3Z	(r)-n-(1-cyclopropylethyl)-6-methylpicolinamide
Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCNCC4)cc3	T40	5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]isoquinolin-1(2h)-one
CO[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O	T41	1-(2-o-methyl-beta-d-arabinofuranosyl)thymidine 5'-monophosphate
COCCC[C@H](NC(=O)c1cccn1C(=O)[C@H](N[C@H](O)N2CCOCC2)C(c3ccccc3)c4ccccc4)B(O)O	T42	morpholino-diphenylalanine-methoxypropylboronic acid
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=S)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c4sc5cccc(F)c5n4)C2(C)C	T43	2,2,2-trifluoro-n-{(2s)-1-[(1r,2s,5s)-2-({(2s)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O	T44	3,5,3',5'-tetraiodo-l-thyronine
COC(=O)c1cn[nH]n1	T45	methyl 2h-1,2,3-triazole-4-carboxylate
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)C1=O	T46	dtdp-4-keto-6-deoxyglucose
CC(=O)N1CCN(CC1)Cc2cccc(Cl)c2	T47	1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)[C@@H]2O)C(=O)NC1=O	T48	6'-alpha-hydroxy carbocyclic thymidine 5'-monophosphate
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)S2)C(=O)NC1=O	T49	s4'-2'deoxythymidine 5'-monophosphate
OC(=O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1	T4A	3,3',5,5'-tetraiodothyroacetic acid
CCc1n(nc(c2ccccc2)c1c3ccccc3)c4ccccc4c5cccc(OCC(O)=O)c5	T4B	((2'-(5-ethyl-3,4-diphenyl-1h-pyrazol-1-yl)-3-biphenylyl)oxy)acetic acid
OC(=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)cc3	T4C	4-(4-chlorophenyl)-1~{h}-indole-6-carboxylic acid
CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2C#N	T4D	2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile
Nc1nnc(c2ccc(O)c(Cl)c2)c(n1)c3ccccc3	T4E	4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C2)NC(=O)[C@H](CC3CCCCC3)N[S](=O)(=O)N[C@@H](CCCCN)C(O)=O	T4F	(2~{s})-6-azanyl-2-[[(2~{s})-3-cyclohexyl-1-oxidanylidene-1-[[(1~{r},2~{s},4~{r})-1,7,7-trimethyl-2-bicyclo[2.2.1]hepta nyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid
Cc1cc(cc(C)n1)c2nnc(N)nc2c3ccccc3	T4G	6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine
Clc1cccc(c1)C(=O)NCCN2C(=O)CSC2=O	T4H	3-chloro-n-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide
CN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)c4c(C)c(ccc14)C(=O)C5=C(O)CCCC5=O	T4I	1,5-dimethyl-3-(naphthalen-2-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
CC(=O)Nc1cccc(c1)C(=O)N2CCSCC2	T4J	n-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
C[C@H]1O[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O	T4K	(2r,3r,4s,5s,6r)-3,4-dihydroxy-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-6-methyltetrahydro-2h-pyran-2-yl [(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
CC(C)c1[nH]nc(Nc2nc(N[C@@H](CO)C3CCCCC3)nc4[nH]ncc24)c1	T4L	(2r)-2-cyclohexyl-2-[(4-{[5-(propan-2-yl)-1h-pyrazol-3-yl]amino}-1h-pyrazolo[3,4-d]pyrimidin-6-yl)amino]ethan-1-ol
C[C@@H](NC(C)=O)c1cccc2ccccc12	T4M	n-[(1r)-1-(naphthalen-1-yl)ethyl]acetamide
COc1ccc(NC(=O)C[C@@H]2SCCNC2=O)cc1	T4N	~{n}-(4-methoxyphenyl)-2-[(2~{s})-3-oxidanylidenethiomorpholin-2-yl]ethanamide
CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)c(Oc3ccccn3)c2)c4cc[nH]c4c1C	T4O	4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{n}-(dimethylsulfamoyl)-7-methyl-1~{h}-indole-6-carboxamide
OC[C@@H](O)[C@H](O)[C@H](O)CN1C(=O)N(CCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O	T4P	3-{2,6,8-trioxo-9-[(2r,3r,4r)-2,3,4,5-tetrahydroxypentyl]-1,2,3,6,8,9-hexahydro-7h-purin-7-yl}propyl dihydrogen phosphate
SCCCNC(=O)c1ccccc1Sc2ccccc2C#N	T4Q	2-(2-cyanophenyl)sulfanyl-~{n}-(3-sulfanylpropyl)benzamide
Ic1[nH]ncc1	T4R	5-iodo-1h-pyrazole
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1[SeH]	T4S	1-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-4-hydroseleno-5-methylpyrimidin-2(1h)-one
CCCCCCCCCCCCCCSCC(O)=O	T4T	2-tetradecylsulfanylethanoic acid
C[C@H]1CNCCc2ccc(Cl)cc12	T4U	(1r)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1h-3-benzazepine
CC(=O)N1CCN(CC1)Cc2cccc3ccccc23	T4V	1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one
SCCNC(=O)c1ccccc1Sc2ccccc2C#N	T4W	2-(2-cyanophenyl)sulfanyl-~{n}-(2-sulfanylethyl)benzamide
OC(=O)c1cc(O)cc(c1)c2ccc(OC(F)(F)F)cc2	T4X	3-oxidanyl-5-[4-(trifluoromethyloxy)phenyl]benzoic acid
CC(=O)N1CCCN(CC1)Cc2ccccc2C	T4Y	1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one
SCCCNC(=O)CSc1ccc(Cl)cc1	T4Z	2-(4-chlorophenyl)sulfanyl-~{n}-(3-sulfanylpropyl)ethanamide
Cc1cccc2n(Cc3c(F)cccc3F)c(nc12)c4c(F)cccc4F	T50	1-(2,6-difluorobenzyl)-2-(2,6-difluorophenyl)-4-methyl-1h-benzimidazole
CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3ccccc3COc4ccccc4NC(=O)c5cccc(c5)[N+]([O-])=O	T51	n-[2-({2-[({4-[(4-methylpiperazin-1-yl)methyl]benzoyl}amino)methyl]benzyl}oxy)phenyl]-3-nitrobenzamide
CCCOc1cc(OCCCC[NH3+])cc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1	T52	n-{6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1h-1,3-benzodiazol-5-yl}-3,4-dimethoxybenzene-1-sulfonamide
CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(COc4ccccc4NC(=O)c5cccc(c5)[N+]([O-])=O)c3	T53	n-[2-({3-[({4-[(4-methylpiperazin-1-yl)methyl]benzoyl}amino)methyl]benzyl}oxy)phenyl]-3-nitrobenzamide
NC(=O)[C@H]1CCC[C@H]1c2cscc2	T54	(1r,2s)-2-(thiophen-3-yl)cyclopentane-1-carboxamide
CC(C)CCCCCCC(O)=O	T55	8-methylnonanoic acid
ONC(=O)/C=C/c1cccc2c1oc3ccccc23	T56	(e)-3-dibenzofuran-4-yl-n-oxidanyl-prop-2-enamide
OC(=O)CC[C@H](N[P](O)(=O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O)=O	T57	n-{6-[(4-fluorobenzoyl)amino]hexanoyl}-l-gamma-glutamyl-5-{[(s)-{[(1s)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-l-norvaline
COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OC)c(OC/C=C/COc6cccc2c6)c5)cc1OC	T58	2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,20,24(28),25-heptaene-3,10-dione
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O	T5A	p1-(5'-adenosyl)p5-(5'-thymidyl)pentaphosphate
COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OC)c(OC[C@@H](O)[C@H](O)COc6cccc2c6)c5)cc1OC	T5B	2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,24(28),25-hexaene-3,10-dione
CC(/C=C/C=C1/N(CC[S](O)(=O)=O)c2ccc(cc2C1(C)C)[S](O)(=O)=O)=C\C=C\C3=[N+](CC[S](O)(=O)=O)c4ccc(cc4C3(C)C)[S](O)(=O)=O	T5C	2-{(1e,3z,5e,7e)-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)-1,3-dihydro-2h-indol-2-ylidene]-4-methylhepta-1,3,5-trien-1-yl}-3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)-3h-indolium
OCC1(CCCC1)c2ccccn2	T5D	[1-(pyridin-2-yl)cyclopentyl]methanol
CN1CCN(CCCCNc2cc3C(=O)N(CCCCN4CCN(C)CC4)C(=O)c5c(NCCCCN6CCN(C)CC6)cc7C(=O)N(CCCCN8CCN(C)CC8)C(=O)c2c7c35)CC1	T5E	2,7-bis[4-(4-methylpiperazin-1-yl)butyl]-4,9-bis{[4-(4-methylpiperazin-1-yl)butyl]amino}benzo[lmn][3,8]phenanthroline-1 ,3,6,8(2h,7h)-tetrone
NCCCC[C@H](N[S](=O)(=O)N[C@@H](CC1CCCCC1)C(=O)NC23CC4CC(CC(C4)C2)C3)C(O)=O	T5F	(2~{s})-2-[[(2~{s})-1-(1-adamantylamino)-3-cyclohexyl-1-oxidanylidene-propan-2-yl]sulfamoylamino]-6-azanyl-hexanoic acid
N[S](=O)(=O)c1ccc(Br)cc1	T5G	4-bromobenzene-1-sulfonamide
COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OC[C@H](O)[C@H](O)COc6cccc2c6)c(OC)c5)cc1OC	T5H	2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,28-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.2.2.113,17.04,9]nonacosa-1(26),13(29),14,16,24,27-hexaene-3,10-dione
C[Si](C)(C)CCOc1c(Cl)c(ccc1[S](C)(=O)=O)C(=O)C2=C(O)CCCC2=O	T5I	2-[2-chloranyl-4-methylsulfonyl-3-(2-trimethylsilylethoxy)phenyl]carbonyl-3-oxidanyl-cyclohex-2-en-1-one
Cc1ccc(Nc2cc(C)c3c(O)cccc3n2)cc1F	T5J	2-(3-fluoro-4-methyl-anilino)-4-methyl-quinolin-5-ol
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C@H]1N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O	T5K	[[(2r,3s,5r)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2r,3r,4s,5r,6r)-6-methyl-5-[(e)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3,4-bis(oxidanyl)oxan-2-yl] hydrogen phosphate
OC(=O)[C@@H]1CCCC[C@H]1C(O)=O	T5L	(1~{r},2~{r})-cyclohexane-1,2-dicarboxylic acid
CC(C)(C)c1cc(ccc1O)C(=O)N2Cc3ccccc3C2	T5M	2-tert-butyl-4-(1,3-dihydro-2h-isoindol-2-ylcarbonyl)phenol
CC(C)(Oc1ccc(Br)cc1)C(=O)NCCS	T5N	2-(4-bromanylphenoxy)-2-methyl-~{n}-(2-sulfanylethyl)propanamide
COC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	T5O	2'-deoxy-5-methoxyuridine 5'-(dihydrogen phosphate)
OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C(=O)N(CCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O	T5P	3-{2,6,8-trioxo-9-[(2s,3s,4r)-2,3,4,5-tetrahydroxypentyl]-1,2,3,6,8,9-hexahydro-7h-purin-7-yl}propyl dihydrogen phosphate
CC(C)(Oc1cc(F)cc(F)c1)C(=O)NCCS	T5Q	2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-~{n}-(2-sulfanylethyl)propanamide
OC1=C(C(=O)CCC1)C(=O)c2ccc3SCC(=O)N(Cc4ccc(cc4)C(F)(F)F)c3c2	T5R	6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one
C[Se]C1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	T5S	 2'-deoxy-5-(methylselanyl)uridine 5'-phosphate
CC(C)(Oc1ccc(F)cc1)C(=O)NCCS	T5T	2-(4-fluoranylphenoxy)-2-methyl-~{n}-(2-sulfanylethyl)propanamide
CC[C@@H](C[C@H]1COC(=N)N1)c2ccccc2	T5U	(4s)-4-[(2s)-2-phenylbutyl]-1,3-oxazolidin-2-imine
Nc1cncnc1	T5V	pyrimidin-5-amine
CC(C)(Oc1cc(Cl)cc(Cl)c1)C(=O)NCCS	T5W	2-[3,5-bis(chloranyl)phenoxy]-2-methyl-~{n}-(2-sulfanylethyl)propanamide
Cc1ncc(C[n+]2c(C)c(CCO[P@](O)(=O)O[P](O)(O)=O)sc2[C@](O)(CO)[C@@H](O)[C@H](O)CO[P](O)(O)=O)c(N)n1	T5X	2-c-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thia zol-3-ium-2-yl}-5-o-phosphono-d-xylitol
Oc1ccccn1	T5Y	pyridin-2-ol
COc1cc(OC(C)(C)C(=O)NCCS)ccc1Br	T5Z	2-(4-bromanyl-3-methoxy-phenoxy)-2-methyl-~{n}-(2-sulfanylethyl)propanamide
CCOC(=O)c1ccc(NC(=O)NCc2ccc(cc2)n3cccn3)cc1	T60	ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate
ONC(=O)c1ccc(Cl)c(NC(=O)c2ccccc2)c1	T61	3-benzamido-4-chloranyl-~{n}-oxidanyl-benzamide
Nc1nn2c(Cc3cc(O)cc(O)c3)nc4ccccc4c2n1	T62	5-(2-amino-[1,2,4]triazolo[1,5-c]quinazolin-5-ylmethyl)-benzene-1,3-diol
Oc1cnc(nc1)c2ccccc2	T63	2-phenylpyrimidin-5-ol
P(=O)(OC[C@@H]1[C@H]2OP(OC[C@@H]3[C@H](C[C@H](N4C(N=C([C@H]5[C@@](C(NC(N5[C@H](O1)C2)=O)=O)(C)O)C(=C4)C)=O)O3)O)(=O)O)(O)O	T64	(6-4)photoproduct
CCCCCCCCCC\C=C\CCC(=O)C=NCC(O)=O	T65	2-[e-(e-2-oxidanylidenehexadec-5-enylidene)amino]ethanoic acid
CC1=CN(CC(=O)N(CCN)[C@H](CCCCN)C(O)=O)C(=O)NC1=O	T66	2-aminoethyllysine-carbonylmethylene-thymine
CN1CCN(CC1)C(=O)Cc2c[nH]c3ncccc23	T67	1-(4-methylpiperazin-1-yl)-2-(1h-pyrrolo[2,3-b]pyridin-3-yl)ethan-1-one
OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccccn2)[C@H](O)[C@@H](O)[C@@H]1O	T68	n-[(pyridin-2-ylcarbonyl)carbamoyl]-beta-d-glucopyranosylamine
C[C@@H](C[C@H](O)[C@H](C)[C@@H]1N[C@H](CS1)/C=C(C)/C(O)=O)C[C@H](O)C(C)(C)C	T69	(2e)-3-{(2r,4s)-2-[(2s,3s,5s,7s)-3,7-dihydroxy-5,8,8-trimethylnonan-2-yl]-1,3-thiazolidin-4-yl}-2-methylprop-2-enoic acid
C[C@@H](O)[C@H](NC(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C(O)=O	T6A	n-[n-(9-b-d-ribofuranosylpurin-6-yl)carbamoyl]threonine-5'-monophosphate
Cn1ccc2c(ccnc12)c3oc(cc3)C(=O)N4CCOCC4	T6B	[5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone
Oc1c(Cl)cc(Cl)cc1Cl	T6C	2,4,6-trichlorophenol
CCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	T6D	alpha-d-glucopyranosyl 6-o-decanoyl-alpha-d-glucopyranoside
Nc1ncnc2scc(c3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)c12	T6E	1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
Cc1ncc(C[n+]2c(C)c(CCO[P@](O)(=O)O[P](O)(O)=O)sc2[C@](O)(CO)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c(N)n1	T6F	2-c-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl}-6-o-phosphono-d-glucitol
CC(C)(Oc1ccccc1)C(=O)NCCS	T6H	2-methyl-2-phenoxy-~{n}-(2-sulfanylethyl)propanamide
C[C@H]([C@H](NC(=O)[C@@H](F)c1ccc2CCCCc2c1)c3ccc(C)cc3)C(O)=O	T6I	(2r,3s)-3-[[(2s)-2-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
C[S](=O)(=O)Cc1[nH]c2ccccc2n1	T6J	2-[(methylsulfonyl)methyl]-1h-benzimidazole
C[C@@H]1CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[C@H]3O[C@H](C)C(=O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O	T6K	(2r,3r,4r,6r)-3,4-dihydroxy-6-methyl-5-oxotetrahydro-2h-pyran-2-yl {(2r,3s,5r)-3-hydroxy-5-[(5r)-5-methyl-2,4-dioxotetrahydropyrimidin-1(2h)-yl]tetrahydrofuran-2-yl}methyl dihydrogen diphosphate
CCN1C(=NN(C1=O)c2nc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)CO	T6L	(6m)-n-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2s)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide
CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(Cl)cc2	T6M	1-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
Cc1ccc(OC(C)(C)C(=O)NCCS)cc1	T6N	2-methyl-2-(4-methylphenoxy)-~{n}-(2-sulfanylethyl)propanamide
C[C@@H]1[C@@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc(N)n2)C(=O)N1[S](O)(=O)=O	T6O	aztreonam
OC[C@H]1O[C@H](O[C@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	T6P	trehalose-6-phosphate
CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)N4CCCN(CC4)C(C)=O)ncc2C#N	T6Q	2-[[3-(4-ethanoyl-1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
CCn1cnc2ccccc12	T6R	1-ethyl-1h-benzimidazole
OC[C@H]1O[C@H](O[C@H]2O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	T6S	alpha-d-glucopyranosyl 6-o-sulfo-alpha-d-glucopyranoside
OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O	T6T	alpha-d-tagatopyranose
Cc1onc(n1)C2=C(O)C(=O)C=C(Br)N2	T6U	(2p)-6-bromo-3-hydroxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-4(1h)-one
CC(=O)N([C@@H]1C[S](=O)(=O)C=C1)c2ccccc2	T6V	n-[(3s)-1,1-dioxo-2,3-dihydro-1h-1lambda~6~-thiophen-3-yl]-n-phenylacetamide
CC(C)(Oc1ccc(cc1Cl)[N+]([O-])=O)C(=O)NCCS	T6W	2-(2-chloro-4-nitrophenoxy)-2-methyl-n-(2-sulfanylethyl)propanamide
CC[C@H](CO)Nc1nc(NCCCCCc2cccc3ccccc23)c4ncn(C(C)C)c4n1	T6X	(2r)-2-[[6-(5-naphthalen-1-ylpentylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
CC(=O)N1CCN(CC1)Cc2sc(Cl)cc2	T6Y	1-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one
CN1C(=O)C=C(C[P](O)(O)=O)c2ccccc12	T6Z	[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
Nc1[nH]ncc1c2cc(Cl)ccc2Oc3cc(F)c(cc3Cl)[S](=O)(=O)Nc4cscn4	T70	pf-05089771
CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc(C)ccc2C	T71	1-{4-[(2,5-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
OC(=O)CCc1oc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(n1)c3ccccc3	T72	3-(5-(3,5-bis(trifluoromethyl)phenyl)-4-phenyloxazol-2-yl)propanoic acid
CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OC(=O)c3ccc(O)cc3	T73	(1s,2r,4s)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate
COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c3cnc(Nc4ccc(cc4)N5CCNCC5)nc13	T74	n~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-n~6~-(4-piperazin-1-ylphenyl)-1h-pyrazolo[3,4-d]pyrimidine-3,6-diamine
CCc1sc(c2ccnc(NC(=O)c3ccccc3)c2)c(n1)c4cccc(C)c4	T75	tak-715
Clc1ccc2OCC(=O)NCCC(=O)N[C@H](C3CCCCC3)C(=O)N4CCC[C@H]4C(=O)NCc2c1	T76	(6r,21as)-17-chloro-6-cyclohexyl-2,3,6,7,10,11,19,20-octahydro-1h,5h-pyrrolo[1,2-k][1,4,8,11,14]benzoxatetraaza-cycloheptadecine-5,8,12,21(9h,13h,21ah)-tetrone
CN(C)CCOc1ccc(cc1)c2[nH]c3ncnc(NCC4SCCS4)c3c2c5ccccc5	T77	6-{4-[2-(dimethylamino)ethoxy]phenyl}-n-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CCN1C(=NN(C1=O)c2nc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(C)ccnc3Cl)CO	T78	(6m)-n-(2-chloro-4-methylpyridin-3-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2s)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide
CC#CC[C@H](N)C(O)=O	T79	(2s)-2-azanylhex-4-ynoic acid
COc1cccc2sc(NC(C)=O)nc12	T7A	n-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
O=C1NC(=O)[C@@]2(CCc3ccccc23)N1	T7B	(1's)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione
NC(=O)CNCCSCCC(O)=O	T7C	3-({2-[(2-amino-2-oxoethyl)amino]ethyl}sulfanyl)propanoic acid
CC(=O)N1CCC(CC1)NC(=O)c2ccccc2	T7D	n-(1-acetylpiperidin-4-yl)benzamide
CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c5ccccc5n1c4[C@H]23	T7F	vinpocetine
CC(=O)N1CCC(CC1)C(=O)Nc2ccccc2O	T7G	1-acetyl-n-(2-hydroxyphenyl)piperidine-4-carboxamide
OC(=O)CCSCCNCC(O)=O	T7H	3-({2-[(carboxymethyl)amino]ethyl}sulfanyl)propanoic acid
FC(F)(F)C1=C(c2ccccc2)C3=NC(=CC(=O)N3N1)c4ccccc4	T7I	3,5-diphenyl-2-(trifluoromethyl)-1~{h}-pyrazolo[1,5-a]pyrimidin-7-one
CC(=O)N([C@H]1C[S](=O)(=O)C=C1)c2ccc(C)cc2	T7J	n-[(3r)-1,1-dioxo-2,3-dihydro-1h-1lambda~6~-thiophen-3-yl]-n-(4-methylphenyl)acetamide
Oc1ccc(CN2CCN3CCN4CCN(CC2)CC(=O)O[Yb](OC(=O)C4)OC(=O)C3)cc1	T7K	neutral yb(iii)-caged complex
OC(=O)c1sc(nc1)c2ccccc2	T7L	2-phenyl-1,3-thiazole-5-carboxylic acid
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C/C=C\C\C=C/C/C=C\CCCCC	T7M	(2r)-1-(heptadecanoyloxy)-3-{[(r)-hydroxy{[(1r,2r,3r,4r,5s,6r)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoate
CC(=O)OCc1cccc(c1)c2cccc(c2)C(O)=O	T7O	3-[3-(acetyloxymethyl)phenyl]benzoic acid
CC(=O)N([C@H]1C[S](=O)(=O)C=C1)c2ccc(F)cc2	T7P	n-[(3r)-1,1-dioxo-2,3-dihydro-1h-1lambda~6~-thiophen-3-yl]-n-(4-fluorophenyl)acetamide
[NH3+][C@@H](Cc1ccc2Nc3ccccc3C(=O)c2c1)C(O)=O	T7Q	(2~{s})-2-azanyl-3-(9-oxidanylidene-10~{h}-acridin-2-yl)propanoic acid
NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=O)C4=C3S[W]5(=O)(=O)(S4)SC6=C(S5)[C@@H]7NC8=C(N[C@@H]7O[C@@H]6CO[P](O)(O)=O)N=C(N)NC8=O)C(=O)N1	T7R	tungsten cofactor
CC(=O)N1CCC(CC1)C(=O)N2CCCCC2	T7S	1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one
Oc1ccccc1C(=O)NC2CC2	T7U	n-cyclopropyl-2-hydroxybenzamide
C[C@H](NC(C)=O)c1cccc(Cl)c1	T7V	n-[(1s)-1-(3-chlorophenyl)ethyl]acetamide
CC(C)(CC(O)=O)CC(=O)N1Cc2nc[nH]c2C[C@@H]1c3onc(n3)c4ccncc4	T7W	(r)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5h-imidazo[4,5-c]pyridin-5-yl)pentanoic acid
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C/C=C\C/C=C/C/C=C/CCCCC	T7X	phosphatidylinositol
CC(=O)Nc1cccc(c1)N2CCCC2=O	T7Y	n-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CN=C1NC(=C(S1)c2nc(Nc3ccc(C)c(c3)[S](=O)(=O)N4CCOCC4)ncc2C#N)C	T7Z	4-(4-methyl-2-methylimino-3h-1,3-thiazol-5-yl)-2-[(4-methyl-3-morpholin-4-ylsulfonyl-phenyl)amino]pyrimidine-5-carbonitrile
CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOC	T80	methylpenta(oxyethyl) heptadecanoate
CC(=O)N1CCN(CC1)Cc2sc(Br)cc2	T81	1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one
NC[C@@H](C(=O)N\N=C\c1ccc(O)c(Br)c1)c2cccc(Cl)c2	T82	(s,e)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium
COc1cc2C=CC(=O)Oc2cc1O	T83	7-hydroxy-6-methoxy-2h-1-benzopyran-2-one
CC(=O)N1CCN(CC1)Cc2cscc2	T84	1-{4-[(thiophen-3-yl)methyl]piperazin-1-yl}ethan-1-one
Ic1cc(ccc1C=O)n2ccnc2c3ccccc3	T85	2-iodanyl-4-(2-phenylimidazol-1-yl)benzaldehyde
COc1ccc(cc1NC(=O)c2ccc(Cl)cc2Cl)C(=O)NO	T86	3-[(2,4-dichlorophenyl)carbonylamino]-4-methoxy-~{n}-oxidanyl-benzamide
CCOC(=O)CO\N=C(c1ccccn1)/C2(CC2)c3ccc4n(C)c(CNc5ccc(cc5)C(N)=N)nc4c3	T87	[(1-{2[(4-carbamimidoyl-phenylamino)-methyl]-1-methyl-1h-benzoimidazol-5-yl}-cyclopropyl)-pyridin-2-yl-methyleneaminooxy]-acetic acid ethyl ester
CCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@@H](O)COc2ccc(N[S](C)(=O)=O)cc2	T88	n-{4-[(2r)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
OCC1CCN(CC1)C(=O)c2ccccc2	T89	[4-(hydroxymethyl)piperidin-1-yl](phenyl)methanone
CC(=O)N1C[C@@H](c2ccccc2)c3ccccc3C1	T8A	1-[(4s)-4-phenyl-3,4-dihydroisoquinolin-2(1h)-yl]ethan-1-one
COC(=O)C1=Cc2cc3cc4cc(CC(O)=O)c(C(=O)\C=C(/O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2C(=O)O1	T8B	thermorubin
CC(=O)N1CCN(CC1)[S](=O)(=O)c2sc(Cl)cc2	T8D	1-{4-[(5-chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one
C[C@H](S)C(=O)Nc1ccc(cc1)C(C)=O	T8E	~{n}-(4-ethanoylphenyl)-2-sulfanyl-propanamide
C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@H](SCC(=O)OC2CCCCC2)[C@@H]1C)C(O)=O	T8G	(2~{s},3~{r},4~{r})-4-(2-cyclohexyloxy-2-oxidanylidene-ethyl)sulfanyl-3-methyl-2-[(2~{s},3~{r})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{h}-pyrrole-5-carboxylic acid
CN1C(=O)N(C2CCCC2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O	T8H	3-cyclopentyl-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccc(cc3)C(F)(F)F)ccn1	T8I	5-hydroxy-n-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[4-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide
CC(=O)N1CCN(CC1)C(=O)c2sccc2	T8J	1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one
Cn1cc[n+]([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1[Ru](O)(O)(O)O[N+]([O-])=O	T8K	[1-[(3r,4s,5r,6r)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-methyl-imidazol-1-ium-2-yl]-nitrooxy-tris(oxidanyl)ruthenium
C[C@@H](O[P](O)(S)=O)[C@H](N)C(O)=O	T8L	thio-phosohothreonine
CC(=O)N1CCN(CC1)Cc2sccc2	T8M	1-{4-[(thiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one
COC(=O)C\C(=C/C(O)=O)C(O)=O	T8N	(2e)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid
Nc1ccc(SC(F)F)cc1	T8O	4-[(difluoromethyl)sulfanyl]aniline
COc1ccc(cc1)N2CCN(CC2)C(C)=O	T8P	1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one
CC(C)(C)OC(=O)N1CCC(CCCNc2ncnc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)CC1	T8Q	n-{3-[1-(tert-butoxycarbonyl)piperidin-4-yl]propyl}adenosine
CCCCCn1cc(C2=CC(=O)c3c(O)cc(O)cc3O2)c4ccccc14	T8R	5,7-bis(oxidanyl)-2-(1-pentylindol-3-yl)chromen-4-one
CC(C)N(C)C(=O)C1CCN(CC1)C(C)=O	T8S	1-acetyl-n-methyl-n-(propan-2-yl)piperidine-4-carboxamide
NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](S)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2N1	T8T	2'-deoxyguanosine-5'-o-(1-thiotriphosphate)
CN1C(=O)N(Cc2ccc(F)cc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O	T8U	3-[(4-fluorophenyl)methyl]-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
CC(=O)Nc1cccnc1Cl	T8V	n-(2-chloropyridin-3-yl)acetamide
Oc1c2Cc3cc(Cc4ccc(cc4)[S]([O-])(=O)=O)cc(Cc5cc(Cc6ccc(cc6)[S]([O-])(=O)=O)cc(Cc7cc(Cc8ccc(cc8)[S]([O-])(=O)=O)cc(Cc9cc(Cc%10ccc(cc%10)[S]([O-])(=O)=O)cc(Cc%11cc(Cc%12ccc(cc%12)[S]([O-])(=O)=O)cc(Cc%13cc(Cc%14ccc(cc%14)[S]([O-])(=O)=O)cc(Cc%15cc(Cc%16ccc(cc%16)[S]([O-])(=O)=O)cc(Cc1cc(Cc%17ccc(cc%17)[S]([O-])(=O)=O)c2)c%15O)c%13O)c%11O)c9O)c7O)c5O)c3O	T8W	4-[[49,50,51,52,53,54,55,56-octahydroxy-11,17,23,29,35,41,47-heptakis[(4-sulfonatophenyl)methyl]-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39,41,43(50),45,47-tetracosaenyl]methyl]benzenesulfonate
CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(C)/C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[S](O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC	T8X	2-o-sulfo-alpha-d-glucopyranosyl 2-o-hexadecanoyl-3-o-[(2e,4s,6s,8s)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha-d-glucopyranoside
CC(=O)N1CCN(CC1)C(C)=O	T8Y	1,1'-(piperazine-1,4-diyl)di(ethan-1-one)
Cn1nncc1c2[nH]c3cc(CN4CCC[C@H]4c5ccncc5)ccc3n2	T8Z	2-(1-methyl-1h-1,2,3-triazol-5-yl)-5-((2-(pyridin-4-yl)pyrrolidin-1-yl)methyl)-1h-benzo[d]imidazole
COc1ccc(cc1CSc2nnc(C)n2Cc3ccccc3)C(C)=O	T90	1-[4-methoxy-3-[[5-methyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CC(C)(C)C(=O)NCCc1[nH]c2ccccc2n1	T91	n-[2-(1h-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide
CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4OC(=O)C=C)n3)cc2	T92	2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl prop-2-enoate
CCCCCCOc1ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c1	T93	[[(4-hexoxypyridin-2-yl)amino]-phosphono-methyl]phosphonic acid
CCCCCCCCC(=O)c1cc(O)c(O)c(O)c1	T94	1-(3,4,5-trihydroxyphenyl)nonan-1-one
CCOc1ccccc1Oc2nc(Nc3ccc(cc3)N4CCN(CCO)CC4)ncc2C(=O)Nc5c(C)cccc5C	T95	n-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-({4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-carboxamide
Nc1ccc(CNc2ncnc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1	T96	n-[(4-aminophenyl)methyl]adenosine
CC(C)CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2	T97	n-{4-[(2s)-3-{[2-(3,4-dichlorophenyl)ethyl](2-methylpropyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N	T98	5-(4,4-dimethyl-2-thioxo-1,4-dihydro-2h-3,1-benzoxazin-6-yl)-1-methyl-1h-pyrrole-2-carbonitrile
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](S)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	T99	adenosine-5'-sp-alpha-thio-triphosphate
Cc1ccc2NC(=O)CN([C@H](c3cc(C)cc(C)c3)c2c1)C(=O)c4sc(Br)cc4	T9A	(5r)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2h-1,4-benzodiazepin-2-one
COc1ccc(CNC(=O)[C@@H]2CCCO2)cc1	T9B	(2s)-n-(4-methoxybenzyl)tetrahydrofuran-2-carboxamide
Cc1ccc2c(NC(=O)[C@@]2(c3c[nH]nc3)c4cc(ccc4O)c5ccc(cc5C(O)=O)C(O)=O)c1	T9C	(s)-4'-hydroxy-3'-(6-methyl-2-oxo-3-(1h-pyrazol-4-yl)indolin-3-yl)-[1,1'-biphenyl]-2,4-dicarboxylic acid
FC(F)(F)C1=C(C=NNC1=O)n2cc3ccc(OC4CCNCC4)cc3c2	T9D	5-{5-[(piperidin-4-yl)oxy]-2h-isoindol-2-yl}-4-(trifluoromethyl)pyridazin-3(2h)-one
C[C@@H]([SeH])[C@H](N)C(O)=O	T9E	selenothreonine
COc1ccc(cc1)C2=CCNCC2	T9F	4-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine
CC[C@@H](N)c1ccccc1O	T9G	2-[(1r)-1-aminopropyl]phenol
Fc1cc(ccc1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)[S](=O)(=O)c6sccc6	T9H	2-fluoranyl-n-[(2r)-3-(1h-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N[C@@H]4CCc5ccccc45)ncnc23	T9I	n-[(1r)-2,3-dihydro-1h-inden-1-yl]adenosine
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC#CBr	T9J	nalpha-acetyl-n-(3-bromoprop-2-yn-1-yl)-l-tyrosinamide
COC(=O)COc1ccc(cc1)C#N	T9K	methyl 2-(4-cyanophenoxy)ethanoate
Cn1cc[n+](C)c1[Ru](O)(O)(O)O	T9L	(1,3-dimethylimidazol-1-ium-2-yl)-tetrakis(oxidanyl)ruthenium
C[C@@H](O)[C@@H](NC(C)=O)C(=O)NCC=C	T9M	n~2~-acetyl-n-prop-2-en-1-yl-d-allothreoninamide
CNc1sc(c(C)n1)c2nc(Nc3cccc(O)c3)ncc2C#N	T9N	2-[(3-hydroxyphenyl)amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
CCCC(=N)C1=C(O)C[C@@H](C[C@@H](C)SCC)CC1=O	T9O	(5r)-2-butanimidoyl-5-[(2r)-2-ethylsulfanylpropyl]-3-oxidanyl-cyclohex-2-en-1-one
CC(=O)N[C@@H](CC(N)=O)C(=O)NCC=C	T9P	n~2~-acetyl-n~1~-prop-2-en-1-yl-l-aspartamide
COCC(=O)NCc1ccccc1	T9Q	n-benzyl-2-methoxyacetamide
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(O)cc4)ncnc23	T9R	n-[(4-hydroxyphenyl)methyl]adenosine
CCOC(=O)N1Cc2ccncc2C1	T9S	ethyl 1,3-dihydro-2h-pyrrolo[3,4-c]pyridine-2-carboxylate
c1ccc(cc1)[Sn](c2ccccc2)c3ccccc3	T9T	triphenylstannanyl
CN1C=CN(C)C1[Ru](O)=O	T9U	(1,3-dimethyl-2~{h}-imidazol-2-yl)-oxidanyl-oxidanylidene-ruthenium
COc1ccc(NC(C)=O)cc1	T9V	n-(4-methoxyphenyl)acetamide
[O-]C(=O)COc1ccc(cc1)N2C(=O)CCC2=O	T9W	2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetate
CC(C)c1onc(n1)[C@@H]2CCCN2	T9X	5-(propan-2-yl)-3-[(2s)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CCOC(=O)c1cn[nH]c1C(F)(F)F	T9Y	ethyl 5-(trifluoromethyl)-1h-pyrazole-4-carboxylate
Oc1c(C[NH+]2CCOCC2)ccc3ccccc13	T9Z	2-(morpholin-4-ium-4-ylmethyl)naphthalen-1-ol
[Ta]	TA0	tantalum
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C	TA1	taxol
N[C@H]([C@@H](O)C(O)=O)c1ccccc1	TA2	(2r,3s)-3-amino-3-phenylpropane-1,2-diol
C[C@@H]1CN2[C@H]1N([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C2=O	TA3	(4s,5r)-3-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-5-methyl-1,3-diazabicyclo[2.2.0]hexan-2-one
CC(C)C[C@H](n1cc(CN)nn1)C(O)=O	TA4	(s)-2-[4-(aminomethyl)-1h-1,2,3-triazol-1-yl]-4-methylpentanoic acid
OCc1cn[nH]n1	TA5	2h-1,2,3-triazol-4-ylmethanol
OC[C@@]1(O)O[C@H](CO[P](O)(O)=O)[C@H](O)[C@@H]1O	TA6	6-o-phosphono-beta-d-tagatofuranose
COc1ccc(cc1)C(=O)CC(=O)C(F)(F)F	TA7	4,4,4-trifluoro-1-(4-methoxyphenyl)butane-1,3-dione
C[C@@H](C[C@@H](C[C@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O	TA8	polyacrylic acid
C[C@@H]1N[C@H](CNC(=O)c2cccc3c4ccccc4C(=O)c23)[C@@H](O)[C@H](O)[C@@H]1O	TA9	9-oxo-n-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-piperidin-2-yl]methyl]fluorene-1-carboxamide
OC[C@@H](N[C@@H](O)C(Cl)Cl)[C@H](O[P@](O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c2ccc(cc2)[N+]([O-])=O	TAA	[4-(2,2,2-trifluoro-acetylamino)-benzyl]-phosphonic acid mono-[2-(2,2-dichloro-1-hydroxy-ethylamino)-3-hydroxy-1-(4-nitro-phenyl)-propyl] ester
CCc1nc(N)nc(N)c1c2ccc(Cl)c(c2)N=NN(CCOC(C)=O)Cc3ccccc3	TAB	acetic acid n-[2-chloro-5-[6-ethyl-2,4-diamino-pyrimid-5-yl]-phenyl]-[benzyl-triazen-3-yl]ethyl ester
CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)cccc4[C@@]3(C)O	TAC	tetracycline
NC(=O)c1csc(n1)[C@@H]2O[C@H](CO[P@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	TAD	beta-methylene-thiazole-4-carboxyamide-adenine dinucleotide
CC1=CN(C/C=C/C[P](O)(=O)O[P](O)(O)=O)C(=O)NC1=O	TAE	n1-[(e)-4-dihydroxyphosphonyl-but-2-enyl]-thymine
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F)C(=O)NC1=O	TAF	2'-deoxy-2'-fluoro-arabino-furanosyl thymine-5'-phosphate
OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO	TAG	d-tagatose
NNC(=O)c1ccccc1OCc2ccccc2	TAH	2-(benzyloxy)benzohydrazide
Nc1ccc(CCCNc2ncnc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1	TAI	n-[3-(4-aminophenyl)propyl]adenosine
C[C@@H]1C[C@]2(O)OC(=O)[C@@](C)(O)[C@]2(C)[C@@H]3[C@H](O)[C@H]4[C@@H]5[C@@H](O)C(=O)[C@H]6C[C@@H]7O[C@@H]7[C@H](OC(C)=O)[C@]6(C)[C@H]5[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]4(C)[C@@H]13	TAJ	taccalonolide aj
C1CCN(CC1)CCOc2ccc(cc2)c3cnc4n(c3)ncc4c5ccncc5	TAK	6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
C[C@H](O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(C)ncnc23	TAL	9-(6-deoxy-alpha-l-talofuranosyl)-6-methylpurine
NC(CCO)(CCO)CCO	TAM	tris(hydroxyethyl)aminomethane
CC(C)(C)C#N	TAN	2,2-dimethylpropanenitrile
CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1OC(C)=O)O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@H](C)C[C@@]4(CO4)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C	TAO	troleandomycin
NC(=S)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	TAP	7-thionicotinamide-adenine-dinucleotide phosphate
Nc1ccc2nc(N)nc(N)c2c1	TAQ	2,4,6-triaminoquinazoline
O[C@@H]([C@H](O)C(O)=O)C(O)=O	TAR	d(-)-tartaric acid
O[As](O)O	TAS	trihydroxyarsenite(iii)
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](S)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	TAT	adenosine-5'-rp-alpha-thio-triphosphate
NCC[S](O)(=O)=O	TAU	2-aminoethanesulfonic acid
CN([C@@H](CC(O)=O)C(O)=O)C(=O)c1cc(O[S](=O)(=O)c2ccc3ccccc3c2)ccc1N[S](=O)(=O)c4ccc5ccccc5c4	TAV	n-methyl-n-{2-[(2-naphthylsulfonyl)amino]-5-[(2-naphthylsulfonyl)oxy]benzoyl}-l-aspartic acid
COc1cc(OC)cc(c1)C#Cc2nn([C@@H]3CCN(C3)C(=O)C=C)c4ncnc(N)c24	TAW	futibatinib
CC\C(c1ccccc1)=C(c2ccccc2)/c3ccc(OCC[NH+](C)C)cc3	TAX	(z)-2-[4-(1,2)-diphenyl-1-butenyl)-phenoxy]-n,n-dimethylethanaminium
CC(C)(C)C(N)=O	TAY	2,2-dimethylpropanamide
C[C@]1(Cn2ccnn2)[C@@H](N3[C@@H](CC3=O)[S]1(=O)=O)C(O)=O	TAZ	tazobactam
[Tb+3]	TB	terbium(iii) ion
CC(C)(C)[N+]#[C-]	TB0	tert-butyl isocyanide
N[C@@H]([C@H](OCc1ccccc1)C(O)=O)C(O)=O	TB1	(3s)-3-(benzyloxy)-l-aspartic acid
CC(C)(C)c1ccc(CC=O)cc1	TB2	(4-tert-butylphenyl)acetaldehyde
OC(=O)\C=C/C(=O)Nc1ccc(Br)cc1Cl	TB3	(2z)-4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid
NC(=O)[C@@H]1CC[C@@H](N1)c2ccc(OCc3ccccc3F)cc2	TB4	vixotrigine
C1CN(CCO1)c2ccc(cc2)n3cccc3	TB5	4-(4-pyrrol-1-ylphenyl)morpholine
C[C@@H](O)C[P](O)(O)=O	TB6	[(2r)-2-hydroxypropyl]phosphonic acid
CC(C)(C)OC(=O)N1CC(C1)NC2=Nc3ncccc3C(=O)N2	TB7	tert-butyl 3-[(4-oxo-3h-pyrido[2,3-d]pyrimidin-2-yl)amino]azetidine-1-carboxylate
ONC(=O)\C=C\c1ccccc1Cl	TB8	(~{e})-3-(2-chlorophenyl)-~{n}-oxidanyl-prop-2-enamide
C[C@H]1CN2C(=S)Nc3cc(Cl)cc(CN1CC=C(C)C)c23	TB9	4-chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2h-2,7,9a-triaza-benzo[cd]azulene-1-thione
CCCC[N+](CCCC)(CCCC)CCCC	TBA	tetrabutylammonium ion
CC(C)(C)NC(O)=O	TBB	tert-butylcarbamic acid
OC1CCc2cc3ccc4cccc5ccc(c2C1)c3c45	TBC	(9s,10r)-9-hydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene
[BH3-][P@@+](O)(OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C)C(=O)NC2=O)O[P](O)(O)=O	TBD	2*-deoxy-thymidine-5*-alpha borano diphosphate (isomer rp)
C[C@](Cn1ccnn1)([C@@H](N\C=C/C=O)C(O)=O)[SH](=O)=O	TBE	tazobactam intermediate
CC(C)(C)OC=O	TBF	tert-butyl formate
CC(C)(C)[C@H](N)C(O)=O	TBG	3-methyl-l-valine
CCCCCN[C@H](O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)N[C@@H](O)[C@H](Cc2ccccc2)N[C@@H](O)OC(C)(C)C	TBH	5-(2-{2-[(tert-butoxy-hydroxy-methyl)-amino]-1-hydroxy-3-phenyl-propylamino}-3-hydroxy-3-pentylamino-propyl)-2-carboxymethoxy-benzoic acid
C[C@](Cn1ccnn1)([C@@H](N\C=C\C=O)C(O)=O)[SH](=O)=O	TBI	tazobactam trans-enamine intermediate
O=C(NC[C@H]1CCCO1)NC2CCCC2	TBJ	n-cyclopentyl-n'-{[(2r)-oxolan-2-yl]methyl}urea
C[S](=O)(=O)N1CCC[C@@H](C1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnc5ccccn45)cc3	TBK	~{n}-[[4-[[(2~{s})-4-cyclohexyl-1-[[(3~{s})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
COc1ccc(cc1)[S](=O)(=O)N[C@H](C)C(O)=O	TBL	n-[(4-methoxyphenyl)sulfonyl]-d-alanine
C/C=C/C[C@@H](C)[C@@H](O)[C@H](N(C)C)C(O)=O	TBM	4-methyl-4-[(e)-2-butenyl]-4,n-dimethyl-threonine
Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	TBN	'2-(4-amino-pyrrolo[2,3-d]pyrimidin-7-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
C[C@H]1CN2C(=S)Nc3ccc(Cl)c(CN1CC=C(C)C)c23	TBO	5-chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2h-2,7,9a-triaza-benzo[cd]azulene-1-thione
Oc1c(Br)cc(Br)cc1Br	TBP	2,4,6-tribromophenol
CC(C)(C)[C@](O)(CCc1ccc(Cl)cc1)Cn2cncn2	TBQ	(3~{r})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
Br|1[Ta]|2|3|4|5|Br[Ta]|6|7|89%10|2|Br[Ta]|%11|%12|%13|%14|1|3|6Br|[Ta]|%15|%16|%17|7|%11(Br|[Ta]|%18|4|%12|%15(Br|%13)(Br|%14)|Br[Ta]|5|8|%16|%18(|Br9)(Br)Br|%17)|Br%10	TBR	hexatantalum dodecabromide
Brc1c(Br)c(Br)c2nn[nH]c2c1Br	TBS	4,5,6,7-tetrabromobenzotriazole
O[C@H]1Cc2cc3c(ccc4ccccc34)cc2[C@H](O)[C@H]1O	TBT	8,9,10,11-tetrahydro-benzo[a]anthracene-8,9,10-triol
CC(C)(C)O	TBU	tertiary-butyl alcohol
Cc1c(Cc2[nH]c(OC(C)(C)C)c(C)c2C=C)[nH]c(Cc3[nH]c(\C=C4/NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c1CCC(O)=O	TBV	3-[2-[[3-(2-carboxyethyl)-5-[[3-ethenyl-4-methyl-5-[(2-methylpropan-2-yl)oxy]-1h-pyrrol-2-yl]methyl]-4-methyl-1h-pyrrol-2-yl]methyl]-5-[(z)-(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1h-pyrrol-3-yl]propanoic acid
N[S](=O)(=O)c1sc(NC(=O)CCc2ccccc2)nn1	TBW	3-phenyl-n-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
CC(C)(C)[C@@](O)(CCc1ccc(Cl)cc1)Cn2cncn2	TBX	(3~{s})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CCCC[Sn](CCCC)CCCC	TBY	tributylstannanyl
COc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)c6[nH]c7cc(ccc7n6)N8CC[C@H]([NH3+])C8	TBZ	2''-(4-methoxyphenyl)-5-(3-amino-1-pyrrolidinyl)-2,5',2',5''-tri-benzimidazole
NC1=NC(=O)N(C=C1)[C@@H]2OC[C@H](O[P](O)(=O)=O)[C@H]2O	TC	4-azanyl-1-[(2~{r},3~{r},4~{s})-3-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-oxolan-2-yl]pyrimidin-2-one
Oc1ccc(c(O)c1)c2ccc(cc2)c3[nH]nc(Nc4ccc(CNC5CC5)cc4)c3	TC0	4'-[5-[[3-[(cyclopropylamino)methyl]phenyl]amino]-1h-pyrazol-3-yl]-[1,1'-biphenyl]-2,4-diol
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C3Sc4ccccc4NC3=NC2=O	TC1	3-(5-phospho-2-deoxy-beta-d-ribofuranosyl)-2-oxo-1,3-diaza-phenothiazine
ON1C(=O)C=CC=C1C(=O)NCCN(CCNC(=O)c2cccc(O)c2O)CCNC(=O)c3cccc(O)c3O	TC2	n-{2-[bis(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)amino]ethyl}-1-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxamide
CCO[P](O)(=O)NC	TC3	ethyl hydrogen methylamidophosphate
CCCCNC(=O)OC[C@H](CO[P@H](=O)CCCC)OC(=O)NCCCC	TC4	butyl-phosphinic acid 2,3-bis-butylcarbamoyloxy-propyl ester group
CCCN[P](O)(=O)OCC	TC5	ethyl hydrogen propylamidophosphate
CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P]([O-])([O-])=O)n2cnc3c(N)ncnc23	TC6	(2e)-hexenoyl-coa
Oc1cc(Cl)c(Cl)cc1Cl	TC7	2,4,5-trichlorophenol
CSC1=Nc2ccccc2C(=O)N1c3c(F)cccc3F	TC8	3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3h)-one
COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)[NH+](C)CCc6cc5OC)c4	TC9	d-tubocurarine
OC(=O)\C=C\c1ccccc1	TCA	phenylethylenecarboxylic acid
OC[C@H]1O[C@@H](S[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	TCB	thiocellobiose
Oc1ccccc1Nc2ccc(Cl)cc2Cl	TCC	2-(2,4-dichloro-phenylamino)-phenol
Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1	TCD	3,5-dichloro-2-{4-[(3,5-dichloropyridin-2-yl)oxy]phenoxy}pyridine
OC(=O)CCP(CCC(O)=O)CCC(O)=O	TCE	3,3',3''-phosphanetriyltripropanoic acid
NC(=O)CCc1ccc(Br)cc1	TCF	3-(4-bromophenyl)propanamide
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4[N+](C)(C)C)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	TCG	2-deoxy-2-(trimethylammonio)-beta-d-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-d-glucopyranosyl-(1->4)-2-(acety lamino)-2-deoxy-beta-d-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-d-glucopyranose
C[C@H](CCC(=O)NCC[S](O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	TCH	taurocholic acid
CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1	TCI	(6ar,10ar)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6h-benzo[c]chromen-1-ol
CC1=CN([C@H]2C[C@@]3(O)C[C@@H]4C[C@]4(O[P](O)(O)=O)[C@H]3O2)C(=O)N=C1N	TCJ	[(1~{s},2~{r},4~{r},6~{s},8~{r})-8-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate
Cc1ccc(cc1)[S](=O)(=O)N[C@@H](CCCCN)C(=O)CCl	TCK	n-[(1s)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide
Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl	TCL	triclosan
CC1(C)[C@@H]2CC[C@@]1(C)C(=S)C2	TCM	thiocamphor
N#C[Ni--](C#N)(C#N)C#N	TCN	tetracyanonickelate ion
CC(C)(C)OC(=O)N[C@H](C=O)C1CCCCC1	TCO	tert-butyl(1s)-1-cyclohexyl-2-oxoethylcarbamate
COC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C)C(=O)NC2=O	TCP	5'-methylthymidine
N[C@@H](CC1=CC(=[NH+][C@H]2C[C@@H]2c3ccccc3)C(=CC1=O)O)C(O)=O	TCQ	(1s,2r)-n-{(1e)-5-[(2s)-2-amino-2-carboxyethyl]-2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene}-2-phenylcyclopropanaminium
OC(=O)[C@@H]1Cc2c(CN1)[nH]c3ccccc23	TCR	cyclomethyltryptophan
Oc1ccc2cc(Oc3ccc(Cl)cc3O)ccc2c1	TCT	6-(4-chloro-2-hydroxy-phenoxy)-naphthalen-2-ol
CCCCCCc1ccc(Oc2ccccc2C)c(O)c1	TCU	5-hexyl-2-(2-methylphenoxy)phenol
ClC=C(Cl)Cl	TCV	1,1,2-trichloroethene
Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O	TCW	tolcapone
CCN[P](O)(O)=O	TCX	ethylphosphoramidic acid
Nc1ncnc2n(cnc12)[C@H]3C[C@@]4(O)C[C@@H]5C[C@]5(O[P](O)(O)=O)[C@H]4O3	TCY	(2r,3as,4ar,5ar,5bs)-2-(6-amino-9h-purin-9-yl)-3a-hydroxyhexahydrocyclopropa[4,5]cyclopenta[1,2-b]furan-5a(4h)-yl dihydrogen phosphate
Clc1cc(Cl)cc(Cl)c1	TCZ	1,3,5-trichloro-benzene
N[C@@H](CO)C(=O)OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O	TD1	o-[(2s)-2-amino-3-hydroxypropanoyl]-n-(2,3-dihydroxybenzoyl)-l-serine
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cccc(F)c4)[C@H](O)[C@H]([C@H]1O)n5cc(nn5)c6cccc(F)c6	TD2	3-deoxy-3-[4-(3-fluorophenyl)-1h-1,2,3-triazol-1-yl]-beta-d-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1h-1,2,3-triazol-1-yl]-1-thio-beta-d-galactopyranoside
OCCCCN(O)C(=O)CO[P](O)(O)=O	TD3	2-[hydroxy(4-hydroxybutyl)amino]-2-oxoethyl dihydrogen phosphate
ON(CCCCO[P](O)(O)=O)C(=O)CO[P](O)(O)=O	TD4	4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydrogen phosphate
Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@H](O)CCC(O)=O)c(N)n1	TD5	(4~{r})-4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-4-oxidanyl-butanoic acid
Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@H](O)CCC(O)=O)c(N)n1	TD6	(4s)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3lambda~5~-thiazol-2-yl}-4-hydroxybutanoic acid
Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)S\C2=C(\O)CCC(O)=O)C)c(N)n1	TD7	(4e)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-2(3h)-ylidene}-4-hydroxybutanoic acid
Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@H](O)CCCC(O)=O)c(N)n1	TD8	(5r)-5-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-(2-{[(phosphonatooxy)phosphinato]oxy}ethyl)-1,3-thiazol-3-ium-2-yl}-5-hydroxypentanoate
Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@H](O)CCCC(O)=O)c(N)n1	TD9	(5s)-5-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-(2-{[(phosphonatooxy)phosphinato]oxy}ethyl)-1,3-thiazol-3-ium-2-yl}-5-hydroxypentanoate
CCCCCCCCCCCCC(O)=O	TDA	n-tridecanoic acid
CCC[S](=O)(=O)N1N=Cc2sc(C)cc2B1O	TDB	6-methyl-2(propane-1-sulfonyl)-2h-thieno[3,2-d][1,2,3]diazaborinin-1-ol
CN(C)[C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(=C1O)C(N)=O	TDC	5a,6-anhydrotetracycline
CC(C)(C)[C@@H](N)C(O)=O	TDD	(2r)-2-amino-3,3-dimethyl-butanoic acid
CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)(C)C)C(=O)N[C@H]1CC[C@@H](O)CNC1=O	TDE	(e)-(2r,3r,4s,5r)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-non-6-enoic acid ((3s,6r)-6-hydroxy-2-oxo-azepan-3-yl)-amide
N[C@H](Cc1ccc(cc1)C(F)(F)F)C(O)=O	TDF	4-(trifluoromethyl)-d-phenylalanine
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	TDG	thiodigalactoside
Oc1ccc(cc1)n2nncc2c3ccc(O)cc3	TDH	4,4'-(1h-1,2,3-triazole-1,5-diyl)diphenol
CSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23	TDI	(3r,4s)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol
OC(=O)[C@@H](NC(=O)CCC(=O)C1([Ru])CCCC1)[C@H]2SCC(=C)C(=N2)C(O)=O.C3CCCC3	TDJ	[(1,2,3,4,5-eta)-1-(4-{[carboxy(4-carboxy-5-methylidene-5,6-dihydro-2h-1,3-thiazin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium
CO[P](O)(=O)[C@](C)(O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N	TDK	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1s)-1-hydroxy-1-[(r)-hydroxy(methoxy)phosphoryl]ethyl}-5-(2-{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@](C)(O)C(O)=O)c(N)n1	TDL	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-carboxy-1-hydroxyethyl)-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
C\C(O)=C1/SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P@](O)(=O)O[P](O)(O)=O	TDM	2-[(2e)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethylidene)-4-methyl-2,3-dihydro-1,3-thiazol-5-yl]ethyl trihydrogen diphosphate
CCC(\O)=C1/SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O	TDN	2-[(2e)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(1-oxidanylpropylidene)-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
C[C@@H]1O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@H](O)C1=O	TDO	dtdp-4-keto-l-rhamnose
Cc1ncc(C[n+]2csc(CCO[P@](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1	TDP	thiamin diphosphate
CC1=CNC(=O)NC1=O	TDR	thymine
CCCCCCCCCCCCCC1=C(C)C(=O)c2c(OC)cc(OC)c(O)c2O1	TDS	8-hydroxy-5,7-dimethoxy-3-methyl-2-tridecyl-4h-chromen-4-one
NC(=O)C1=CN(C=C[C@@H]1n2cc3C(=S)N(C=Nc3n2)[C@H](C(=O)N4CCCCCC4)c5ccccc5)[C@@H]6O[C@H](CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]7O[C@H]([C@H]([O-])[C@@H]7[O-])n8cnc9c(N)ncnc89)[C@@H](O)[C@H]6O	TDT	1-azepan-1-yl-2-phenyl-2-(4-thioxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)ethanone adduct
O=C(NCCC1=CCCCC1)Nc2ccc3nnsc3c2	TDU	1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(cyclohex-1-en-1-yl)ethyl]urea
Fc1ccc(cc1)c2cn(nn2)[C@H]3C[C@H](N(C3)C(=O)CCCc4ccccc4)C(=O)N5CCCC5	TDV	1-[(2s,4s)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-pyrrolidin-1-ylcarbonyl-pyrrolidin-1-yl]-4-phenyl-butan-1-one
C[C@H](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N	TDW	2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[(1s)-1-oxidanylethyl]-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O	TDX	thymidine-5'-diphospho-beta-d-xylose
CN[C@]1(C)CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	TDY	5-(methylamino)thymidine 5'-(dihydrogen phosphate)
Cc1c(C)c2O[C@](C)(CCc2c(C)c1O)COc3ccc(C[C@H]4SC(=O)NC4=O)cc3	TDZ	(5r)-5-(4-{[(2r)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2h-chromen-2-yl]methoxy}benzyl)-1,3-thiazolidine-2,4-dione
[Te]	TE	tellurium
CC[S](=O)(=O)N1CCC(CC1)C(O)=O	TE0	1-(ethanesulfonyl)piperidine-4-carboxylic acid
COc1cc(O)c(\C=C/C(O)=O)cc1[C@@H](O)CC(C)C	TE1	(2z)-3-{2-hydroxy-5-[(1s)-1-hydroxy-3-methylbutyl]-4-methoxyphenyl}prop-2-enoic acid
CN\1c2ccccc2C(C)(C)C\1=C/CC3=C(NCCCCCCNC(=O)CCc4ccc(cc4)[S](N)(=O)=O)C(\CCC3)=C/C=C\5N(C)c6ccccc6C\5(C)C	TE2	3-(4-sulfamoylphenyl)-n-[6-({(6z)-2-[(2z)-2-(1,3,3-trimethyl-1,3-dihydro-2h-indol-2-ylidene)ethyl]-6-[(2e)-2-(1,3,3-trimethyl-1,3-dihydro-2h-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}amino)hexyl]propanamide
N[S](=O)(=O)c1sc(NC(=O)CC2CCCCC2)nn1	TE3	2-cyclohexyl-n-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CCCCNc1ccc(cc1)C(=O)OCCN(C)C	TE4	tetracaine
COc1cc(nc(N)n1)c2ccccc2	TE5	4-methoxy-6-phenyl-pyrimidin-2-amine
O[Te](O)(O)(O)(O)O	TE6	orthotelluric acid
COc1ccc2n3cnc4ccc(NCCN(C)C)c(C(=O)c2c1)c34	TE7	5-{[2-(dimethylamino)ethyl]amino}-8-methoxy-6h-imidazo[4,5,1-de]acridin-6-one
C[C@@H](Oc1ccc(cc1)c2ccccc2)C(O)=O	TE8	(2~{r})-2-(4-phenylphenoxy)propanoic acid
Nc1nc(N2C=C(C(O)=O)C(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c23)c(F)cc1F	TE9	delafloxacin
CC[NH+](CC)CC	TEA	triethylammonium ion
C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(SC2CN(C2)C3=NCCS3)[C@@H]1C)C(O)=O	TEB	(4r,5s)-3-(1-(4,5-dihydrothiazol-2-yl)azetidin-3-ylthio)-5-((2s,3r)-3-hydroxy-1-oxobutan-2-yl)-4-methyl-4,5-dihydro-1h-pyrrole-2-carboxylic acid
CCCCCCCCCC(=O)OC[C@H]1O[C@@H](O)[C@H](N)[C@@H](O)[C@@H]1O	TEC	2-amino-6-o-decanoyl-2-deoxy-beta-d-glucopyranose
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(\C=C\C(=O)NCCNC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)C(=O)NC2=O	TED	5-[(1e)-14-carboxy-10,13-bis(carboxymethyl)-3,8-dioxo-4,7,10,13-tetraazatetradec-1-en-1-yl]-2'-deoxyuridine 5'-(dihydrogen phosphate)
N\C=C/S	TEE	2-amino-ethenethiol
N[C@@H](Cc1ccc(cc1)n2ncnn2)C(O)=O	TEF	4-(2h-tetrazol-2-yl)-l-phenylalanine
OCCOCCOCC(O)=O	TEG	[2-(2-hydroxyethoxy)ethoxy]acetic acid
O=C1CN(CCN1)C(=O)COc2ccccc2	TEH	4-(2-phenoxyethanoyl)piperazin-2-one
CC(C)COc1ccc(cc1C#N)c2sc(C(O)=O)c(C)n2	TEI	2-(3-cyano-4-isobutoxy-phenyl)-4-methyl-5-thiazole-carboxylic acid
C[C@@H](C[C@H]1CC(=C)C(=O)O1)[C@H]2CC[C@H]3/C(CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C	TEJ	(1s,3r,5z,7e,20s,23s)-1,3-dihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10,25(27)-tetraen-26-one
CCn1c(NC(C)=O)nc2ccccc12	TEK	~{n}-(1-ethylbenzimidazol-2-yl)ethanamide
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCCn4cnc(c4)c5cccnc5)C(=O)O[C@]13C)OC	TEL	telithromycin
O[C@@H](CN\C=C\C=O)CC=O	TEM	n-(2-hydroxy-4-oxo-butyl)-n-(3-oxo-transpropenyl)amine
CCO[P](=O)(OCC)OCC	TEN	triethyl phosphate
O[C@H](\C=C(O)\[O-])C([O-])=O	TEO	malate like intermediate
CN1C(=O)N(C)c2nc[nH]c2C1=O	TEP	theophylline
Cc1ncccc1[C@H]2C[C@H](Nc3n2ncc3F)c4cccc5nc(N)ccc45	TEQ	5-[(5s,7r)-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine
NCCCCNCCCNCCCN	TER	n-(3-amino-propyl)-n-(5-aminopropyl)-1,4-diaminobutane
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O	TES	testosterone
CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@](CF)(O[P](O)(O)=O)C(O)=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	TET	uridine-diphosphate-2(n-acetylglucosaminyl-3-fluoro-2-phosphonooxy)propionic acid
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	TEU	1-o-alpha-d-glucopyranosyl-d-fructose
CC1=NC(=O)N=C(C1)C(O)=O	TEV	6-methyl-2-oxo-2,5-dihydropyrimidine-4-carboxylic acid
CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)NC1=O)c23)[C@](C)(CCC=C(C)C)C=C	TEX	(2s,5s)-9-[(3r)-3,7-dimethylocta-1,6-dien-3-yl]-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3h-[1,4]diazonino[7,6,5-cd]indol-3-one
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)[C@H](CCn4ncnn4)[C@H](O)C3=C	TEY	(1r,2s,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(2r)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-2-[2-(1,2,3,4-tetrazol-2-yl)ethyl]cyclohexane-1,3-diol
CC(=O)Nc1ccc2nsnc2c1	TEZ	n-(2,1,3-benzothiadiazol-5-yl)acetamide
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O	TF0	2-(acetylamino)-2-deoxy-3-o-beta-d-galactopyranosyl-alpha-d-galactopyranose
C[C@@H]1CN([C@@H](C)CN1C(=O)c2ccc(cc2)C#N)C(=O)[C@@](C)(O)C(F)(F)F	TF1	4-({(2r,5s)-2,5-dimethyl-4-[(2r)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-yl}carbonyl)benzonitrile
CCN(c1ccccc1)[S](=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(C)c2	TF2	(n-{4-[(ethylanilino)sulfonyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CC(C)c1ccc(COc2ccc(CC(=O)NCCN)cc2Cl)cc1	TF3	n-(2-aminoethyl)-2-{3-chloro-4-[(4-isopropylbenzyl)oxy]phenyl} acetamide
OC(=O)C(Cl)Cl	TF4	dichloro-acetic acid
OCCOc1ccccc1c2ccc(F)c(F)c2F	TF5	2-[(2',3',4'-trifluorobiphenyl-2-yl)oxy]ethanol
OC(=O)N1CCC(CC1)Cc2cccc(Oc3ccc(cn3)C(F)(F)F)c2	TF6	4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid
C[C@](Cn1ccnn1)([C@@H](N)C(O)=O)[SH](O)O	TF7	(3s)-3-(dihydroxy-lambda~4~-sulfanyl)-4-(1h-1,2,3-triazol-1-yl)-d-valine
C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O	TF8	(2r,3s,4s,5s)-2,3,4,5-tetrahydroxyhexanoic acid
CC(=O)c1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCCCC2	TF9	acetohexamide
OC(=O)C(F)(F)F	TFA	trifluoroacetic acid
OC(=O)[C@@H]1CCCO1	TFB	tetrahydrofuran-2-carboxylic acid
CCCCCCCCSCC(=O)C(F)(F)F	TFC	1,1,1-trifluoro-3-(octylthio)acetone
Cc1nc(nc(NCCNc2cccc(n2)C(F)(F)F)c1Cl)c3ccccn3	TFD	n-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-n'-[6-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCC(F)(F)F)C(=O)NC1=O	TFE	2'-o-[2-(trifluoro)ethyl] thymidine-5'-monophosphate
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)C(F)(F)[P](O)(=O)C(F)(F)[P](O)(O)=O)O2)C(=O)NC1=O	TFF	5'-o-[(r)-{[(r)-[difluoro(phosphono)methyl](hydroxy)phosphoryl](difluoro)methyl}(hydroxy)phosphoryl]thymidine
OC(O)(c1sc(cc1)C(=O)N2CCn3c(C2)ncc3c4ccccc4)C(F)(F)F	TFG	2,2,2-trifluoro-1-{5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8h)-yl)carbonyl]thiophen-2-yl}ethane-1,1-diol
N#N	TFH	nitrogen of trifluoro-ethylhydrazine
CC(C)[C@H](NC(=O)CN1C(=O)C(=CN=C1c2ccc(N)cc2)N[S](C)(=O)=O)C(=O)C(F)(F)F	TFI	2-[5-methanesulfonylamino-2-(4-aminophenyl)-6-oxo-1,6-dihydro-1-pyrimidinyl]-n-(3,3,3-trifluoro-1-isopropyl-2-oxopropyl)acetamide
CCN(C=O)/C=C/[C@@H](C)[C@@H](OC)[C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@H](OC(=O)CCCN)C(C)C)OC)OC(=O)[C@H]1CCCO1	TFJ	(1e,3r,4r,5s,6r,9s,10s,12s)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2r)-oxolane-2-carboxylate
CN[S](=O)(=O)NC1=CC=C(N(CC(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F)C1=O)c2ccccc2	TFK	3-[[(methylamino)sulfonyl]amino]-2-oxo-6-phenyl-n-[3,3,3-trifluoro-1-(1-methylethyl)-2-oxophenyl]-1(2h)-pyridine acetamide
CN(C)c1ccc(cc1)c2sc3cc(O)ccc3[n+]2C	TFL	2-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium
CCSC(N)=Nc1ccc(cc1)C(F)(F)F	TFM	s-ethyl-n-[4-(trifluoromethyl)phenyl]isothiourea
CC(C)(C)OC[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C(N)=N	TFN	n-(benzylsulfonyl)-o-tert-butyl-d-seryl-n-(4-carbamimidoylbenzyl)glycinamide
C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O	TFO	[2-(6-amino-9h-purin-9-yl)-1-methylethoxy]methylphosphonic acid
CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1	TFP	10-[3-(4-methyl-piperazin-1-yl)-propyl]-2-trifluoromethyl-10h-phenothiazine
N[C@@H](Cc1ccc(CC(F)(F)F)cc1)C(O)=O	TFQ	4-(2,2,2-trifluoroethyl)-l-phenylalanine
C[C@@H](NC(=O)CCCC[C@@H](N)C(O)=O)[C@H](O)C(F)(F)F	TFR	(2r)-2-amino-7-oxo-7-{[(2r,3s)-4,4,4-trifluoro-3-hydroxybutan-2-yl]amino}heptanoic acid
O[S](=O)(=O)C(F)(F)F	TFS	trifluoromethanesulfonic acid
CC1=CN([C@@H]2OC[C@H](O[P](O)(O)=O)[C@H]2O)C(=O)NC1=O	TFT	(l)-alpha-threofuranosyl-thymine-3'-monophosphate
C[Se][C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	TFU	methyl 1-seleno-beta-l-fucopyranoside
Cc1nc(nc(NCCNc2ccc(cn2)C(F)(F)F)c1Cl)c3ccccn3	TFV	n-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-n'-[5-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
N[C@@H](Cc1c[nH]c2c(F)c(F)c(F)cc12)C(O)=O	TFW	5,6,7-trifluoro-tryptophan
CN(C)c1ccc(cc1)c2sc3cc(C)ccc3[n+]2C	TFX	2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)[C@H](CCn4cnnn4)[C@H](O)C3=C	TFY	(1r,2s,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(2r)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-2-[2-(1,2,3,4-tetrazol-1-yl)ethyl]cyclohexane-1,3-diol
FC(F)(F)c1ccccc1C(=O)Nc2ccccc2	TFZ	n-phenyl-2-(trifluoromethyl)benzamide
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3OC[C@H](O[P](O)(=O)=O)[C@H]3O	TG	2-azanyl-9-[(2~{r},3~{r},4~{s})-3-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-oxolan-2-yl]-1~{h}-purin-6-one
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)c4cccc(N)c4C)cc2	TG0	(2s,4r)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-n-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C/C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC)C	TG1	octanoic acid [3s-[3alpha, 3abeta, 4alpha, 6beta, 6abeta, 7beta, 8alpha(z), 9balpha]]-6-(acetyloxy)-2,3,-3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methyl-1-oxo-2-butenyl)ox y]-2-oxo-4-(1-oxobutoxy)-azuleno[4,5-b]furan-7-yl ester
OC(=O)[C@H]1C[C@H](CN1)OC(=O)c2ccc(cc2)c3ccccc3	TG2	4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)OC(C)(C)C	TG3	ethyl (4r)-4-[[(2s)-4-methyl-2-[[(2s,3r)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3s)-2-oxidanylidenepyrrolidin-3-yl]pentanoate
CCCCNCC(=O)NCCc1ccc(cc1)[S](N)(=O)=O	TG4	2-(butylamino)-~{n}-[2-(4-sulfamoylphenyl)ethyl]ethanamide
CCCCNCC(=O)Nc1ccc(cc1)[S](N)(=O)=O	TG5	2-(butylamino)-~{n}-(4-sulfamoylphenyl)ethanamide
OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)CO[P](O)(O)=O	TG6	6-o-phosphono-d-tagatose
OC(=O)c1ccc(Nc2n3ccccc3nc2c4ccccc4)cc1C(O)=O	TG7	4-[(2-phenylimidazo[1,2-a]pyridin-3-yl)amino]benzene-1,2-dicarboxylic acid
CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34	TG8	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
NC(=N)c1sc(NC2CCCCC2)c(c1)c3ccccc3	TG9	5-(cyclohexylamino)-4-phenyl-thiophene-2-carboximidamide
OC[C@H]1O[C@@H](OCCS)[C@H](O)[C@@H](O)[C@H]1O	TGA	2-sulfanylethyl beta-d-galactopyranoside
CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(S)=O)n3cnc4c(N)ncnc34	TGB	[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3-[2-(methylamino)phenyl]carbonyloxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphinic acid
CC(C)(CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CSCC(O)=O	TGC	3-thiaglutaryl-coa
CC(=O)[C@@H](O)[C@@H](O)[C@H](O)CO	TGD	1-deoxy-d-tagatose
CCCOCCN1C(=O)C(=Nc2cnc(cc12)c3ccc(OC)nc3)NCCN4CCOCC4	TGE	7-(6-methoxypyridin-3-yl)-3-{[2-(morpholin-4-yl)ethyl]amino}-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2(1h)-one
NC1=NC2=C(N(C=O)[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1	TGF	2-[4-(4-{4-[(2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydro-pteridin-6-ylmethyl)-amino]-benzoylamino}-4-carboxy-butyrylam ino)-4-carboxy-butyrylamino]-pentanedioic acid
N[C@@H](CCC(=O)N[C@@H](CS[C@H](CC(O)=O)C(O)=O)C(=O)NCC(O)=O)C(O)=O	TGG	gamma-glutamyl-s-(1,2-dicarboxyethyl)cysteinylglycine
N[C@@H](Cc1c[nH]c2c(O)c(N[C@@H](O)C(O)=O)ccc12)C(O)=O	TGH	6-{[(s)-carboxy(hydroxy)methyl]amino}-7-hydroxy-l-tryptophan
Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(O)=O)c3sccc3C	TGI	tiagabine
CC(=O)[C@H](O)[C@H](O)[C@@H](O)CO	TGJ	1-deoxy-l-tagatose
C[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O	TGK	1-deoxy-beta-l-tagatopyranose
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	TGL	tristearoylglycerol
OC(=O)c1ccc(Nc2n3ccccc3nc2c4ccccc4O)cc1C(O)=O	TGM	4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid
COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)O[P@](O)(=O)c3ccccc3	TGN	3-(hydroxy-phenyl-phosphinoyloxy)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CS[P](O)(O)=O)O3	TGP	5'-thio-2'-deoxy-guanosine phosphonic acid
CN(C[C@H]1CNC2=C(N1)C(=O)N=C(N)N2)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O	TGQ	(2~{s})-2-[[4-[[(6~{r})-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1~{h}-pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid
C[C@H](O)[C@]1(O)OC[C@@H](O)[C@@H]1O	TGR	1-deoxy-alpha-d-xylo-hex-3-ulofuranose
C[C@H](O)C(=O)[C@@H](O)[C@H](O)CO	TGS	1-deoxy-d-xylo-hex-3-ulose
CC(=O)O[C@@H]1[C@H](N)[C@@H](O[P](O)(O)=O)[C@]2(CS[C@](O)([C@@H]1O2)C(N)=O)C(O)=O	TGT	tagetitoxin
O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O	TGU	trigalacturonic acid
OC(=O)c1ccc(Nc2n3ccncc3nc2c4ccccc4)cc1C(O)=O	TGV	4-[(2-phenylimidazo[1,2-a]pyrazin-3-yl)amino]benzene-1,2-dicarboxylic acid
CN1[C@@H](NC(=O)c2cccnc12)c3ccc(Cl)cc3Cl	TGW	(2r)-2-(2,4-dichlorophenyl)-1-methyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one
Cc1ccc2NC(=O)CSc2c1	TGX	7-methyl-2h-1,4-benzothiazin-3(4h)-one
C[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O	TGY	1-deoxy-alpha-d-tagatopyranose
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cccc(F)c4)[C@H](O)[C@@H](O)[C@H]1O	TGZ	(2~{s},3~{r},4~{s},5~{r},6~{r})-2-[(2~{s},3~{r},4~{s},5~{r},6~{r})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
[Th+4]	TH	thorium ion
Oc1ccc(S)c(O)c1	TH0	4-mercaptobenzene-1,3-diol
Cc1ccc2sc(nc2c1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O	TH1	(1r)-1,5-anhydro-1-(5-methyl-1,3-benzothiazol-2-yl)-d-glucitol
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCC(O)=O	TH2	testosterone hemisuccinate
CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23	TH3	trans delta2 palmitenoyl-coenzymea
Clc1ccc(CN2CCSC2=NC#N)cn1	TH4	{(2z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide
C[C@@H](OC(C)=O)[C@H](N)C(O)=O	TH5	o-acetyl-l-threonine
N[C@@H]([C@H](O)CO)C(O)=O	TH6	4-hydroxy-l-threonine
OSc1ccc(O)cc1O	TH7	2,4-dihydroxybenzenesulfenic acid
C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl	TH8	thiamphenicol
CCCCCCOc1cccc(CCCNC(=O)\C=C(/O)C(O)=O)c1	TH9	(2z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy-4-oxobut-2-enoic acid
Nc1c2CCCCc2nc3ccccc13	THA	tacrine
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(=N2)N	THB	tetrahydrobiopterin
C[C@@H](O)[C@H](NC(C)=O)C(O)=O	THC	n-methylcarbonylthreonine
Cc1ncc(CN\2C(=C(CCO[P@](O)(=O)O[P](O)(O)=O)SC\2=C(/O)CO)C)c(N)n1	THD	2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-2-(1,2-dihydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl trihydrogen diphosphate
OC[C@@H](O)[C@H](O)C([O-])=O	THE	threonate ion
NC1=NC(=O)C2=C(N1)N=C[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2CO	THF	5-hydroxymethylene-6-hydrofolic acid
NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1	THG	(6s)-5,6,7,8-tetrahydrofolate
CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc3nc(N)nc(O)c13	THH	n-[4-({[(6s)-2-amino-4-hydroxy-5-methyl-5,6,7,8-tetrahydropteridin-6-yl]methyl}amino)benzoyl]-l-glutamic acid
O=C1N2CCS[C@@]2(c3ccccc3)c4ccccc14	THI	thiazolo-3-phenylisoindol-1-one
[O-][S]([S-])(=O)=O	THJ	thiosulfate
OC1(CCN(CCCC2(SCCS2)c3ccc(F)cc3)CC1)c4ccc(Cl)cc4	THK	4-(4-chloro-phenyl)-1-{3-[2-(4-fluoro-phenyl)-[1,3]dithiolan-2-yl]-propyl}-piperidin-4-ol
NC1=NC(=O)C2=C(NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2)N1	THL	n-[4-({[(6s)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-l-glutamic acid
CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O	THM	thymidine
OC(=O)[C@@H](NC(=O)Cc1sccc1)C2=N[C@H](C(O)=O)C(=C)CS2	THN	2-[carboxy-(2-thiophen-2-yl-acetylamino)-methyl]-5-methylene-5,6-dihydro-2h-[1,3]thiazine-4-carboxylic acid
C[C@@H](O)[C@H](N)CO	THO	reduced threonine
CC1=CN([C@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	THP	thymidine-3',5'-diphosphate
Cc1ncsc1CCO[P](O)(O)=O	THQ	phosphoric acid mono-[2-(4-methyl-thiazol-5-yl)-ethyl] ester
C[C@@H](O)[C@H](N)C(O)=O	THR	threonine
C[C@@H](O)[C@H]([NH-])C([O-])=O	THR_LEO2	l-threonine c-terminal deprotonated fragment
C[C@@H](O)[C@H]([NH-])C(O)=O	THR_LEO2H	l-threonine c-terminal protonated fragment
C[C@@H]([O-])[C@H]([NH-])C(O)=O	THR_LEO2H_DHG1	l-threonine-c-terminal protonated fragment/with side chain deprotonated og1
C[C@@H]([O-])[C@H]([NH-])C([O-])=O	THR_LEO2_DHG1	l-threonine-c-terminal deprotonated fragment/with side chain deprotonated og1
C[C@@H](O)[C@H](N)C(O)=O	THR_LFOH	l-threonine free neutral
C[C@@H]([O-])[C@H](N)C(O)=O	THR_LFOH_DHG1	l-threonine-free neutral/with side chain deprotonated og1
C[C@@H](O)[C@H]([NH3+])C([O-])=O	THR_LFZW	l-threonine free zwitterion
C[C@@H]([O-])[C@H]([NH3+])C([O-])=O	THR_LFZW_DHG1	l-threonine-free zwitterion/with side chain deprotonated og1
C[C@@H](O)[C@H]([NH-])[C-]=O	THR_LL	l-threonine-linking embedded fragment
C[C@@H]([O-])[C@H]([NH-])[C-]=O	THR_LL_DHG1	l-threonine-linking embedded fragment/with side chain deprotonated og1
C[C@@H](O)[C@H]([NH3+])[C-]=O	THR_LSN3	l-threonine n-terminal protonated fragment
C[C@@H]([O-])[C@H]([NH3+])[C-]=O	THR_LSN3_DHG1	l-threonine-n-terminal protonated fragment/with side chain deprotonated og1
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](S)(S)=O)O2)C(=O)NC1=O	THS	thymidine-5'-(dithio)phosphate
CCCCCCCCCCCCCCCC(=O)SCCNC(C)=O	THT	trans-2-hexadecenoyl-(n-acetyl-cysteamine)-thioester
OC[C@H]1O[C@H](C[C@@H]1O)N2CCC(=O)NC2=O	THU	tetrahydrodeoxyuridine
CC(C)[C-](O)c1sc(CCO[P@](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N	THV	c2-1-hydroxy-3-methyl-propyl-thiamin diphosphate
Cc1ncc(C[n+]2c(C)c(CCO[P@@](O)(=O)O[P](O)(O)=O)sc2[C-](O)c3ccccc3)c(N)n1	THW	c2-1-hydroxyphenyl-thiamin diphosphate
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)OCCCCCCNC(=O)c3[nH]c4ccc5N(CCc5c4c3)C(=O)c6[nH]c7ccc8N(CCc8c7c6)C(=O)c9[nH]c%10ccc%11N(CCc%11c%10c9)C(N)=O)O2)C(=O)NC1=O	THX	phosphonic acid 6-({6-[6-(6-carbamoyl-3,6,7,8-tetrahydro-3,6-diaza-as-indacene-2-carbonyl)-3,6,7,8-tetrahydro-3,6-diaza-as-indocene-2-ca rbonyl]-3,6,7,8-tetrahydro-3,6-diaza-as-indacene-2-carbonl}-amino)-hexyl ester 5-(5-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethyl ester
CC[C@H](C)[C-](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N	THY	c2-1-hydroxy-2-methyl-butyl-thiamin diphosphate
N[C@@H](CCCNC(N)=N)C(=O)c1sc2ccccc2n1	THZ	1-[(4s)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc2ccc(cc2)[N+]([O-])=O	TI0	4-nitrophenyl 2-acetamido-2-deoxy-alpha-d-galactopyranoside
CCCCC[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(O)=O	TI1	[2(r,s)-2-sulfanylheptanoyl]-phe-ala
OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](S)Cc3ccccc3	TI2	(2-sulfanyl-3-phenylpropanoyl)-phe-tyr
OC(=O)[C@@H]1CC[C@@H](N1C(=O)CNC(=O)[C@@H](S)Cc2ccccc2)c3ccccc3	TI3	[(2s)-2-sulfanyl-3-phenylpropanoyl]-gly-(5-phenylproline)
C1[C@@H]2CC3C[C@H]1CN(C2)[C@H]3c4cccnc4	TI4	(2r,3s,5r,7s)-2-(pyridin-3-yl)-1-azatricyclo[3.3.1.1~3,7~]decane
Cc1cncnc1N	TI5	5-methylpyrimidin-4-amine
C[C@H]1CCCN([C@@H]1CO)[S](C)(=O)=O	TI6	[(2s,3s)-1-(methanesulfonyl)-3-methylpiperidin-2-yl]methanol
Cc1ccccc1c2cccc(c2)C(O)=O	TI7	3-(2-methylphenyl)benzoic acid
Nc1ncnc2n([C@@H]3O[C@H](CCCOC(=O)C=C)[C@@H](O)[C@H]3O)c(NCc4ccc(Cl)cc4)nc12	TI8	3-[(2~{r},3~{s},4~{r},5~{r})-5-[6-azanyl-8-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propyl prop-2-enoate
C1CN[C@@H](C1)C#Cc2cccnc2	TI9	3-[(2s)-pyrrolidin-2-ylethynyl]pyridine
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)c2scc(n2)C(N)=O	TIA	2-(1,5-dideoxyribose)-4-amido-thiazole
C[C@H]1CN2C(=S)Nc3cc(Cl)cc(CN1CC=C(C)C)c23	TIB	4-chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2h-2,7,9a-triaza-benzo[cd]azulene-1-thione
Clc1ccccc1CN2CCc3sccc3C2	TIC	ticlopidine
Nc1sc(nn1)c2ccc(cc2)C(O)=O	TID	4-(5-amino-1,3,4-thiadiazol-2-yl)benzoic acid
CSc1ccc(CNC(=O)[C@@H]2CCCN(C2)c3ncnc4nn(cc34)c5ccc(C)cc5)cc1	TIE	(3r)-1-[2-(4-methylphenyl)-2h-pyrazolo[3,4-d]pyrimidin-4-yl]-n-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
CC(C)C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N	TIF	n-(benzylsulfonyl)-d-leucyl-n-(4-carbamimidoylbenzyl)-l-prolinamide
NCCN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	TIG	n-(2-aminoethyl)-l-tryptophan
N[C@@H](Cc1sccc1)C(O)=O	TIH	beta(2-thienyl)alanine
CC(C)Oc1cncc(c1)N2CC[C@]3(CCCN3C)C2	TII	(5r)-1-methyl-7-[5-(propan-2-yloxy)pyridin-3-yl]-1,7-diazaspiro[4.4]nonane
Oc1cc(O)c2C(=O)C=C(Oc2c1)c3cn(Cc4ccccc4)c5ccccc35	TIJ	5,7-bis(oxidanyl)-2-[1-(phenylmethyl)indol-3-yl]chromen-4-one
COC(=O)c1ccccc1C(=O)OC	TIK	dimethyl benzene-1,2-dicarboxylate
OC(=O)CCc1ccc2N|3=Cc4ccccc4O[Cr+]|3Oc2c1	TIL	[2-[5-carboxyethyl-2-phenolato(nitrilomethylidyne)][phenolato]]chromium(iii)
CC(C)(C)NC[C@H](O)COc1nsnc1N2CCOCC2	TIM	(2s)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
CCCCN(CCC1CCCCC1)Cc2ccc(C(=O)N[C@@H](CCSC)C(O)=O)c(c2)c3ccccc3C	TIN	2-{(5-{[butyl-(2-cyclohexyl-ethyl)-amino]-methyl}-2'-methyl-biphenyl-2-carbonyl)-amino]-4-methylsulfanyl-butyric acid
OC(=O)CNC(=O)[C@@H](CS)Cc1ccccc1	TIO	(2-mercaptomethyl-3-phenyl-propionyl)-glycine
CCCSc1nc(N[C@@H]2C[C@H]2c3ccc(F)c(F)c3)c4nnn([C@@H]5C[C@H](OCCO)[C@@H](O)[C@H]5O)c4n1	TIQ	ticagrelor
C[C@H](\C=C(C)\C=C\C(O)=C1/C(=O)CNC1=O)[C@H]2O[C@@]3(C)O[C@@H]([C@@H]2C)[C@@H](O)C=C3C	TIR	tirandamycin e
CC(O)(O)OC[C@H](N)C(O)=O	TIS	o-(1,1-dihydroxyethyl)-l-serine
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)C(N)=O	TIT	n-((3s,4s)-5-[(4-bromobenzyl)oxy]-3-hydroxy-4-{[n-(pyridin-2-ylcarbonyl)-l-valyl]amino}pentanoyl)-l-alanyl-l-leucinamide
NC(=O)NC(=O)NC(N)=O	TIU	tricarbonodiimidic diamide
O=C1NC(=O)[C@H]([C@@H]1c2c[nH]c3ccccc23)c4cn5CCCc6cccc4c56	TIV	(3r,4r)-3-(5,6-dihydro-4h-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1h-indol-3-yl)pyrrolidine-2,5-dione
CSc1ccc(CNC(=O)[C@H]2CCCN(C2)c3ncnc4nn(cc34)c5ccc(C)cc5)cc1	TIW	(3s)-1-[2-(4-methylphenyl)-2h-pyrazolo[3,4-d]pyrimidin-4-yl]-n-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
C[C@@H]1CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]3OC(=O)C[C@H]4C(=C)[C@@H](O)[C@]5(O)OC[C@]34[C@@H]25	TIX	ailanthone
OC1=CC=Cc2cc(O)c(O)c(O)c2C1=O	TIY	2,3,4,6-tetrahydroxy-5h-benzo[7]annulen-5-one
NC(=O)c1csc(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O	TIZ	(1r)-1-[4-(aminocarbonyl)-1,3-thiazol-2-yl]-1,4-anhydro-d-ribitol
FC(F)(F)c1ccccc1C(=O)N2CCNC(=O)C2	TJ0	4-[2-(trifluoromethyl)benzoyl]piperazin-2-one
CC(C)C1=NOC(=O)N1	TJ1	3-(propan-2-yl)-1,2,4-oxadiazol-5(4h)-one
CC(C)(C)NC(=O)[C@@H](N(Cc1ccc(Cl)cc1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O	TJ2	3-{(1s)-2-(tert-butylamino)-1-[(4-chlorobenzyl)(formyl)amino]-2-oxoethyl}-6-chloro-1h-indole-2-carboxylic acid
Cc1cc(C)n(n1)c2ncc(Cl)c(Nc3ccc4NC(=O)Cc4c3)n2	TJ3	5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one
CC1=NC(=O)NC(=C1C)C(O)=O	TJ4	5,6-dimethyl-2-oxo-2,3-dihydropyrimidine-4-carboxylic acid
OC(=O)[C@@H]1C[C@@H](CN1)OC(=O)c2ccc(cc2)c3ccccc3	TJ5	(2~{s},4~{s})-4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid
CO[C@@](NC(=O)[C@H](C(O)=O)c1cscc1)(C=O)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2	TJ7	(2r,4s)-2-[(1s)-1-{[(2r)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-1-methoxy-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Brc1cc(ccc1C=O)n2ccnc2c3ccccc3	TJ8	2-bromanyl-4-(2-phenylimidazol-1-yl)benzaldehyde
CC(=O)Nc1sc(c(C)n1)c2csc(N)n2	TJ9	~{n}-[5-(2-azanyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]ethanamide
Cc1nnc2CNCCn12	TJA	(4s)-3-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine
Clc1cc(ccc1C=O)n2ccnc2c3ccccc3	TJB	2-chloranyl-4-(2-phenylimidazol-1-yl)benzaldehyde
Cc1n(Cc2ccc(Cl)c(OCC(O)=O)c2)c3ccc(cc3c1C)C(=O)NCc4ccc(cc4)C(C)(C)C	TJC	{5-[(5-{[(4-tert-butylphenyl)methyl]carbamoyl}-2,3-dimethyl-1h-indol-1-yl)methyl]-2-chlorophenoxy}acetic acid
COC(=O)C1=NC(=O)Nc2ccccc12	TJD	methyl 2-oxo-1,2-dihydroquinazoline-4-carboxylate
C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[P](O)(=O)C[C@@H](CCc2ccccc2)C(O)=O	TJE	(2s)-2-{[(s)-{(1r)-1-[(n-acetyl-l-tyrosyl)amino]ethyl}(hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid
CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)C(=O)N4CCOCC4)ncc2C#N	TJF	4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(morpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonitrile
CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c2cnc3nc(ccc3c2)C4CC4	TJG	7-cyclopropyl-n-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,8-naphthyridine-3-carboxamide
Oc1cccc2C(=O)C(=CC(=O)c12)NCCNc3c4CCCCc4nc5cc(Cl)ccc35	TJH	2-({2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl}amino)-5-hydroxynaphthalene-1,4-dione
CCOC(=O)[C@@H](C)CBr	TJI	ethyl 3-bromanyl-2-methyl-propanoate
OC(=O)C1=CC=NC(=O)N1	TJJ	2-oxo-2,3-dihydropyrimidine-4-carboxylic acid
Fc1ccc(Br)cc1c2nccn2c3ccc(C=O)c(Br)c3	TJK	2-bromanyl-4-[2-(5-bromanyl-2-fluoranyl-phenyl)imidazol-1-yl]benzaldehyde
Nc1ccc(cc1)c2oncn2	TJL	4-(1,2,4-oxadiazol-5-yl)aniline
Cc1sc(C)c(c1)c2[nH]nc(c2)C(N)=O	TJM	5-(2,5-dimethyl-3-thienyl)-1h-pyrazole-3-carboxamide
C[C@@H](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[C@H](C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C	TJO	(2r)-2-{5-[(5-{[(1r)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1h-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid
COC(=O)C1=CC=NC(=O)N1	TJP	methyl 2-oxo-2,5-dihydropyrimidine-4-carboxylate
CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N(CC)Cc2ccc3OCOc3c2	TJQ	ethyl 5-[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]-2,4-dimethyl-1~{h}-pyrrole-3-carboxylate
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(O)=O	TJR	[(2~{r})-2-oxidanyl-3-phosphonooxy-propyl] octadecanoate
OC(=O)C1=NC(=O)NC2=C1CCCC2	TJS	2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid
CN1CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N	TJU	[(2~{r},3~{s},5~{r})-5-(4-azanyl-3-methyl-6-oxidanylidene-2~{h}-1,3,5-triazin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite
NC(=S)c1ccc2OCOc2c1	TJV	1,3-benzodioxole-5-carbothioamide
C[S](=O)(=O)N1CCC[C@@H](C1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnn(c4N)c5ccccc5)cc3	TJW	5-amino-n-(4-(((2s)-4-cyclohexyl-1-((1-(methylsulfonyl)piperidin-3-yl)amino)-1-oxobutan-2-yl)carbamoyl)benzyl)-1-phenyl-1h-pyrazole-4-carboxamide
NCc1ccn2ccnc2c1	TJX	1-[(4s)-imidazo[1,2-a]pyridin-7-yl]methanamine
OC(=O)C1=NC(=O)Nc2ccccc12	TJY	2-oxo-1,2-dihydroquinazoline-4-carboxylic acid
C[S](=O)(=O)N1CCC[C@H](C1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(CNc4ncnc5n(ncc45)c6ccccc6)cc3	TJZ	~{n}-[(2~{s})-4-cyclohexyl-1-[[(3~{r})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]-4-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzamide
O=C(NCCc1ccc(cc1)c2sc3ncnc(N4CCC[C@@H](C4)C(=O)NCc5ccc6sccc6c5)c3c2)\C=C\c7cccnc7	TK0	(3s)-n-[(1-benzothiophen-5-yl)methyl]-1-[6-(4-{2-[(2e)-3-(pyridin-3-yl)prop-2-enamido]ethyl}phenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide
C[S](=O)(=O)c1ccc(Oc2cc3nc([nH]c3cc2CN4C(=O)CCC4=O)c5ccccn5)cc1	TK1	1-({5-[4-(methylsulfonyl)phenoxy]-2-pyridin-2-yl-1h-benzimidazol-6-yl}methyl)pyrrolidine-2,5-dione
Cc1c(COc2ccc3nc(CN)c(NCCc4ccccc4)n3c2)cccc1c5ccccc5	TK2	2-(aminomethyl)-6-[(2-methyl-3-phenyl-phenyl)methoxy]-~{n}-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine
C[C@H](CC#C[C@H](O)CC12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5/C(CCC[C@]45C)=C/C=C6C[C@@H](O)C(=C)[C@H](O)C6	TK3	(1r,3r,7e,17beta)-17-{(2r,6r)-6-hydroxy-7-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
CC(=O)Nc1ccc2c(cccc2[S](O)(=O)=O)c1[S](O)(=O)=O	TK4	2-acetylamino-napthalene-1,5-disulfonic acid
C[S](=O)(=O)N1CCC[C@H](C1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnn(c4N)c5ccccc5)cc3	TK5	5-azanyl-~{n}-[[4-[[(2~{s})-4-cyclohexyl-1-[[(3~{r})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
OC(=O)Cc1ccc2CCCCCCc2c1	TK6	(5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl)acetic acid
CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(CC)CC)[S](=O)(=O)c4ccc(N)cc4)cc1)OCC	TK7	diethyl [(4-{(2s,3r)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
OC[C@@H](O)[C@H](O)[C@@H](O)C(O)=O	TK8	d-xylonic acid
CC[C@H](Cc1ccc(cc1)C(=O)NCc2ccc(OC)cc2C(F)(F)F)C(O)=O	TK9	(2~{r})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
C[C@H](CC#C[C@@H](O)C12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5/C(CCC[C@]45C)=C/C=C6C[C@@H](O)C(=C)[C@H](O)C6	TKA	(1r,3r,7e,17beta)-17-{(2r,6s)-6-hydroxy-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
Cn1ncc(C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)N[C@@H]4CCCN(C4)[S](C)(=O)=O)c1N	TKB	5-azanyl-~{n}-[[4-[[(2~{s})-4-cyclohexyl-1-[[(3~{r})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-methyl-pyrazole-4-carboxamide
N[C@H](CCC(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O	TKC	(2~{r})-5-[[[[(2~{r},3~{s},4~{s},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-azanyl-5-oxidanylidene-pentanoic acid
C[C@H](CC#C[C@@H](O)CC12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5/C(CCC[C@]45C)=C/C=C6C[C@@H](O)C(=C)[C@H](O)C6	TKD	(1r,3r,7e,17beta)-17-{(2r,6s)-6-hydroxy-7-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
N[S](=O)(=O)c1ccc(CCNC(=S)Nc2ccc(I)cc2)cc1	TKE	1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
FC(F)(F)c1ccc(cc1)n2cc3c(ncnc3N4CCC[C@@H](C4)C(=O)NCc5ccc6sccc6c5)n2	TKF	(3s)-n-[(1-benzothiophen-5-yl)methyl]-1-{2-[4-(trifluoromethyl)phenyl]-2h-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxamide
CC(=O)NC1=Nc2ncc(nc2C(=O)N1)C(C)=O	TKG	1-[[6-(1-$l^{1}-oxidanylethyl)-4-$l^{3}-oxidanylidene-2,3,6,8~{a}-tetrahydropteridin-2-yl]-$l^{2}-azanyl]ethanone
Fc1ccc(c(F)c1)c2nccn2c3ccc(C=O)c(Br)c3	TKH	[4-[2-[2,4-bis(fluoranyl)phenyl]imidazol-1-yl]-2-bromanyl-phenyl]methanol
CCc1nc(CC)nc(n1)N(C)CC(O)=O	TKI	2-[(4,6-diethyl-1,3,5-triazin-2-yl)-methyl-amino]ethanoic acid
Fc1ccc(cc1)[S](=O)(=O)[C@]2(CCN(C2)C(=O)C3CC[S](=O)(=O)CC3)c4ccc(OCc5ccccc5)cc4	TKJ	4-{(3r)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrrolidine-1-carbonyl}-1lambda~6~-thiane-1,1-dione
Brc1ccccc1c2nccn2c3ccc(C=O)c(Br)c3	TKK	1-(3-bromanyl-4-methyl-phenyl)-2-(2-bromophenyl)imidazole
CC(C)C[C@H](n1cc(nn1)[C@@H](N)CCCCN)C(O)=O	TKL	(2s)-2-{4-[(1s)-1,5-diaminopentyl]-1h-1,2,3-triazol-1-yl}-4-methylpentanoic acid
OC(=O)c1ccnn1C2CCOCC2	TKM	1-(oxan-4-yl)-1h-pyrazole-5-carboxylic acid
COC(=O)c1c(CCCCC/C=C/CNc2c3CCCCc3nc4ccccc24)cccc1OC	TKN	methyl 2-methoxy-6-[(~{e})-8-(1,2,3,4-tetrahydroacridin-9-ylamino)oct-6-enyl]benzoate
Nc1nc2ccc(Br)cc2c(n1)c3occc3	TKO	(4m)-6-bromo-4-(furan-2-yl)quinazolin-2-amine
CC(C)(COC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O)c3cccc(Cl)c3	TKP	2-(3-chlorophenyl)-2-methylpropyl [(2s)-3-cyclohexyl-1-({(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
N[S](=O)(=O)c1ccc(CCNC(=O)Nc2ccc(I)cc2)cc1	TKQ	1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
N[S](=O)(=O)c1ccc(CCNC(=O)CN2CC(COC(O)=O)NN2)cc1	TKR	[1-[2-oxidanylidene-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-1,2,3-triazolidin-4-yl]methyl hydrogen carbonate
CC(C)(COC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)S)c3cccc(Cl)c3	TKS	2-(3-chlorophenyl)-2-methylpropyl [(2s)-3-cyclohexyl-1-({(1r,2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate
CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4ccccc34	TKT	(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1h-indole-3-carboxylate
CCCC[C@@H](CC)COC(=O)c1ccccc1C(=O)OC[C@@H](CC)CCCC	TKU	~{o}1-[(2~{r})-2-ethylhexyl] ~{o}2-[(2~{s})-2-ethylhexyl] benzene-1,2-dicarboxylate
CC(C)C[C@H](NC(=O)OCC(C)(C)c1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)S	TKV	n~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-n-{(1r,2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-l-leucinamide
NC1=NC(=O)N(C=C1O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	TKW	5-hydroxycytidine 5'-(dihydrogen phosphate)
[O-][N+](=O)c1cc(COc2cc(Br)cnc2C=O)ccc1Cl	TKX	5-bromo-3-[(4-chloro-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOCCOCCOC(=O)N3CCC[C@H](C3)n4nc(c5ccc(Oc6ccc(F)cc6F)cc5)c(C(N)=O)c4N)ccc2C[C@H]1C(=O)N[C@@H]7CCCc8ccccc78)C(C)(C)C	TKY	14-{[(3s)-2-(n-methyl-l-alanyl-3-methyl-l-valyl)-3-{[(1r)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3r)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1h-pyrazol-1-yl}piperidine-1-carboxylate
COC(=O)CCN1CCCc2cc(ccc12)c3sc(cc3)\C=C(/C#N)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O	TKZ	(((s)-1-carboxy-5-((e)-2-cyano-3-(5-(1-(3-methoxy-3-oxopropyl)-1,2,3,4-tetrahydroquinolin-6-yl)thiophen-2-yl)acrylamido)pentyl)carbamoyl)-l-glutamic acid
[Tl+]	TL	thallium (i) ion
CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1c3cn(CC4CCN(CCN[S](=O)(=O)c5ccc(CC(C)C)cc5)CC4)nn3	TL0	2-methylpropyl 5-fluoranyl-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl]-1,2,3-triazol-4-yl]-1~{h}-indole-2-carboxylate
NC(=N)c1cccc(O[C@@H]2CO[C@@H]3[C@H](CO[C@H]23)Oc4cccc(c4)C(N)=N)c1	TL1	2,5-bis-o-{3-[amino(imino)methyl]phenyl}-1,4:3,6-dianhydro-d-glucitol
NC(=N)c1ccc(O[C@H]2CO[C@@H]3[C@@H](CO[C@H]23)Oc4cccc(c4)C(N)=N)cc1	TL2	2-o-{4-[amino(imino)methyl]phenyl}-5-o-{3-[amino(imino)methyl]phenyl}-1,4:3,6-dianhydro-d-glucitol
NC(=N)c1ccc(O[C@@H]2CO[C@@H]3[C@H](CO[C@H]23)Oc4ccc(cc4)C(N)=N)cc1	TL3	2,5-bis-o-{4-[amino(imino)methyl]phenyl}-1,4:3,6-dianhydro-d-glucitol
NC(=N)c1ccc(O[C@@H]2CO[C@@H]3[C@H](CO[C@H]23)Oc4cccc(c4)C(N)=N)cc1	TL4	2-o-{3-[amino(imino)methyl]phenyl}-5-o-{4-[amino(imino)methyl]phenyl}-1,4:3,6-dianhydro-d-glucitol
C/C=C/C(C)=C/[C@@]1(C)SC(=O)C(=C1O)C	TL5	(5r)-4-hydroxy-3,5-dimethyl-5-[(1e,3e)-2-methylpenta-1,3-dienyl]thiophen-2(5h)-one
CC1=C(O)[C@](C)(SC1=O)\C=C\C=C	TL6	(5r)-5-[(1e)-buta-1,3-dienyl]-4-hydroxy-3,5-dimethylthiophen-2(5h)-one
CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCc3cnc(COC(=O)N4CCC[C@H](C4)n5nc(c6ccc(Oc7ccc(F)cc7F)cc6)c(C(N)=O)c5N)cn3)ccc2C[C@H]1C(=O)N[C@@H]8CCCc9ccccc89)C(C)(C)C	TL7	[5-({[(3s)-2-(n-methyl-l-alanyl-3-methyl-l-valyl)-3-{[(1r)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)pyrazin-2-yl]methyl (3r)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1h-pyrazol-1-yl}piperidine-1-carboxylate
COc1cc(ccc1C=O)n2ccnc2c3ccccc3	TL8	2-methoxy-4-(2-phenylimidazol-1-yl)benzaldehyde
O[C@H]([C@@H](O)C(O)=O)C(O)=O	TLA	l(+)-tartaric acid
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@]3(O)CO[C@H]23)C(=O)NC1=O	TLB	2'-o,3'-c-methylene-arabinofuranosyl-thymine-5'-monophosphate
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@]3(O)CCO[C@H]23)C(=O)NC1=O	TLC	2-o,3-ethdiyl-arabinofuranosyl-thymine-5'-monophosphate
Cc1ccc(S)c(S)c1	TLD	4-methylbenzene-1,2-dithiol
CCC1=C(O)[C@](C)(SC1=O)/C=C(C)/C=C	TLE	(5r)-3-ethyl-4-hydroxy-5-methyl-5-[(1e)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5h)-one
Cc1c(Cl)cccc1Nc2ccccc2C(O)=O	TLF	2-[(3-chloro-2-methylphenyl)amino]benzoic acid
CC(=O)C1=C(O)[C@](C)(SC1=O)/C=C(/C)C=C	TLG	(5r)-3-acetyl-4-hydroxy-5-methyl-5-[(1z)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5h)-one
C\C(C=C)=C/[C@@]1(C)SC(=O)C(=C1O)C(=O)C(F)(F)F	TLH	(5r)-5-methyl-5-[(1e)-2-methylbuta-1,3-dienyl]-4-oxidanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]thiophen-2-one
CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@@H]2O	TLI	triptolide
CCCC1=C(O)[C@](C)(SC1=O)/C=C(C)/C=C	TLJ	(5r)-4-hydroxy-5-methyl-5-[(1e)-2-methylbuta-1,3-dien-1-yl]-3-propylthiophen-2(5h)-one
COc1cc(C=O)ccc1n2ccnc2c3ccccc3	TLK	3-methoxy-4-(2-phenylimidazol-1-yl)benzaldehyde
CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)CNC3=C1C(=O)N=C(N)N3	TLL	n-[4-({[(6s)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-l-gamma-glutamyl-l-glutamic acid
CC(\C=C)=C/[C@@]1(C)SC(=O)C(=C1O)C	TLM	thiolactomycin
CC1=CN([C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O)CO[P](O)(O)=O)C(=O)NC1=O	TLN	[(1r,3r,4r,7s)-7-hydroxy-3-(thymin-1-yl)-2,5-dioxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)Oc3ccccc3)O2)C(=O)NC1=O	TLO	5'-o-[(s)-hydroxy{[(s)-hydroxy(phenoxy)phosphoryl]oxy}phosphoryl]thymidine
CC(O)C(NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	TLP	3-hydroxy-2-[(3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl)-amino]-butyric acid
O=Cc1ccc(n2ccnc2c3ccccc3)c4ccccc14	TLQ	4-(2-phenylimidazol-1-yl)naphthalene-1-carbaldehyde
COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)ccn1	TLR	5-hydroxy-n-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide
CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C	TLS	4'-[(1,7'-dimethyl-2'-propyl-1h,3'h-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid
Cn1c(CC(O)=O)ccc1C(=O)c2ccc(C)cc2	TLT	tolmetin
N[C@@H](Cc1cc(Cl)c(Oc2cc(Cl)c(O)c(Cl)c2)c(Cl)c1)C(O)=O	TLV	(2~{s})-2-azanyl-3-[4-[3,5-bis(chloranyl)-4-oxidanyl-phenoxy]-3,5-bis(chloranyl)phenyl]propanoic acid
OC[C@@H](O)[C@H]1O[C@H](C[C@@H](O)[C@H]1O)C(O)=O	TLW	(2~{r},4~{r},5~{r},6~{r})-6-[(1~{r})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
CC(C)C[C@H](N)CN1CCCN2CCC[C@@H]12	TLX	n1-(2-amino-4-methylpentyl)octahydro-pyrrolo[1,2-a] pyrimidine
CC(=S)NCCCC[C@H](N)C(O)=O	TLY	(2s)-2-azanyl-6-(ethanethioylamino)hexanoic acid
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	TLZ	d-altritol
C[C@@H](N)c1onc(Cc2ccccc2)n1	TM0	(1r)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethan-1-amine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[C@@]5(O[C@@H]34)C(=C[C@H](C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O	TM1	2',3'-o-[(1r)-2,4,6-trinitrocyclohexa-2,5-diene-1,1-diyl]adenosine 5'-(dihydrogen phosphate)
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(CNCC[S](O)(=O)=O)C(=O)NC2=O	TM2	5-{[(2-sulfoethyl)amino]methyl}uridine 5'-(dihydrogen phosphate)
Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc5nc(C)ccc5O)c3c2)c1	TM3	2-[[6-[[[2-(3-hydroxypropyl)-5-methylphenyl]amino]methyl]-2-[[3-(4-morpholinyl)propyl]amino]-1h-benzimidazol-1-yl]methyl]-6-methyl-3-pyridinol
CC1=C(O)C(=S)C=CO1	TM4	3-hydroxy-2-methyl-4h-pyran-4-thione
OC[C@H]1O[C@H](S[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)S[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@@H](S)O[C@@H]5CO)[C@H](O)[C@@H](O)[C@@H]1O	TM5	thio-maltopentaose
OC[C@H]1O[C@H](S[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](S[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](S[C@@H]6[C@@H](CO)O[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	TM6	thio-maltohexaose
CC1=CC(=S)C(=CO1)O	TM7	5-hydroxy-2-methyl-4h-pyran-4-thione
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC[S](=O)(=O)c2ccccc2)Cc3ccccc3)OCc4ccccc4	TM8	nalpha-[(benzyloxy)carbonyl]-n-[(2s)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-l-phenylalaninamide
N[C@H]1[C@H](O)O[C@@H](C(O)O)[C@H](O)[C@H]1O	TM9	(2r,3r,4s,5r,6r)-3-azanyl-6-[bis(oxidanyl)methyl]oxane-2,4,5-triol
C[N+](C)(C)C	TMA	tetramethylammonium ion
C/C=C/C[C@@H](C)[C@@H](O)[C@H](N(C)C)C(O)=O	TMB	n-methyl-4-[(e)-2-butenyl]-4,n-dimethyl-threonine
CC1=CN([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)C(=O)NC1=O	TMC	1-[4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hex-2-yl]-5-methylpyrimidine-2,4(1h,3h)-dione
CCCC[C@@H](C)[C@@H](O)[C@H](NC)C(O)=O	TMD	(6,7-dihydro)4-[(e)-butenyl]-4,n-dimethyl-threonine
CCC	TME	propane
NC1=NC(=O)C2=C(N1)N=C[C@@H]3CN(CN23)c4ccc(cc4)C(=O)N[C@H](CCC(O)=O)C(O)=O	TMF	5,10-methylene-6-hydrofolic acid
[nH]1c2ccccc2nc1c3cscn3	TMG	2-(1,3-thiazol-4-yl)-1h-benzimidazole
CC1=CC[C@@H]2C[C@H]1C2(C)C	TMH	(+)-alpha-pinene
c1ccc(cc1)[C@H](n2ccnc2)c3ccc(cc3)c4ccccc4	TMI	1-[phenyl-(4-phenylphenyl)-methyl]imidazole
Clc1ccc(N[S](=O)(=O)c2ccc3CCNCc3c2)cc1	TMJ	n-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CCN1C(=NN(C1=O)c2nc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(C)cnc(OC)c3Cl)CO	TMK	(6m)-n-(3-chloro-2-methoxy-5-methylpyridin-4-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2s)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide
[CH3].[CH3].[CH3]	TML	methyl part of n-trimethyllysine
OC(=O)c1cc(cc(c1)C(O)=O)C(O)=O	TMM	1,3,5-benzenetricarboxylic acid
NC(CO)(CO)CO	TMN	tris(hydroxymethyl)aminomethane
C[N+](C)(C)[O-]	TMO	trimethylamine oxide
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	TMP	thymidine-5'-phosphate
COc1cc(NCc2ccc3[nH+]c(N)nc(N)c3c2C)cc(OC)c1OC	TMQ	trimetrexate
CS[C@@H]1[C@@H](C)O[C@@H](O)C[C@@H]1O	TMR	2,6-dideoxy-4-s-methyl-4-thio-beta-d-ribo-hexopyranose
COc1cc(/C=C/c2ccc(cc2)C(=O)NCCCO)cc(OC)c1OC	TMS	n-propyl-4-[(e)-2-(3,4,5-trimethoxy-phenyl)-vinyl]-benzamide
Cc1scc(C)[n+]1C	TMT	2,3,4-trimethyl-1,3-thiazole
COc1ccc(CNC(=O)Nc2sc(cn2)[N+]([O-])=O)cc1	TMU	n-(4-methoxybenzyl)-n'-(5-nitro-1,3-thiazol-2-yl)urea
Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[V](O)(O)(O)O)c2C)c(N)n1	TMV	thiamine-phosphovanadate
C[N+](C)(C)[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	TMX	2-deoxy-2-(trimethylammonio)-beta-d-glucopyranose
CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC	TMY	ethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate
Cc1sc[n+](C)c1C	TMZ	3,4,5-trimethyl-1,3-thiazole
COc1ccc(cc1O)\C=C\2SC(NC\2=O)=Nc3ccccc3	TN0	(2~{z},5~{z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
Oc1cccc2CCCCc12	TN1	5,6,7,8-tetrahydronaphthalen-1-ol
Oc1cc(Cl)ccc1Oc2ccc(cc2Cl)[N+]([O-])=O	TN2	5-chloro-2-(2-chloro-4-nitrophenoxy)phenol
CNC(=O)c1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1	TN3	3-chloro-4-(4-chloro-2-hydroxyphenoxy)-n-methylbenzamide
CO[C@@H]1[C@@H](CC[C@@](C)(O)[C@H]1[C@@]2(C)O[C@@H]2CC=C(C)C)OC(=O)NC(=O)CCl	TN4	(1r,2s,3s,4r)-4-hydroxy-2-methoxy-4-methyl-3-[(2r,3r)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl (chloroacetyl)carbamate
Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1	TN5	2-(4-amino-2-chlorophenoxy)-5-chlorophenol
CCN(CC)[P](O)(O)=O	TN6	diethylphosphoramidic acid
CCN[P](O)(=O)OCC	TN7	ethyl hydrogen ethylamidophosphate
N[S](=O)(=O)c1ccc(CCNC([SeH])=Nc2ccc(I)cc2)cc1	TN8	~{n}'-(4-iodophenyl)-~{n}-[2-(4-sulfamoylphenyl)ethyl]carbamimidoselenoic acid
CCCCCCOCCOCCOCCn1cc(CN(Cc2cn[nH]n2)Cc3c[nH]nn3)nn1	TN9	n-[[1-[2-[2-(2-hexoxyethoxy)ethoxy]ethyl]-1,2,3-triazol-4-yl]methyl]-1-(1h-1,2,3-triazol-4-yl)-n-(2h-1,2,3-triazol-4-ylmethyl)methanamine
N[C@@H](CCN[C@@H](CCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O	TNA	n-[(3s)-3-{[(3s)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]-l-glutamic acid
N[C@@H](CSc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C(O)=O	TNB	s-(2,3,6-trinitrophenyl)cysteine
CN(C)[C@H]1[C@@H]2Cc3cc4cccc(O)c4c(O)c3C(=C2C(=C(C(N)=O)C1=O)O)O	TNC	4-dimethylamino-1,10,11,12-tetrahydroxy-3-oxo-3,4,4a,5-tetrahydro-naphthacene-2-carboxylic acid amide
COc1cc(OC)cc(c1)C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n3cnc4c(N[C@@H]5CCCc6ccccc56)ncnc34	TND	n-1,2,3,4-tetrahydronaphth-1-yl-2'-[3,5-dimethoxybenzamido]-2'-deoxy-adenosine
CN1[C@H]2CC[C@@H]1CC(=O)C2	TNE	8-methyl-8-azabicyclo[3,2,1]octan-3-one
Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O	TNF	picric acid
[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O	TNG	propane-1,2,3-triyl trinitrate
O=C(NCCCCCCNc1c2CCCCc2nc3ccccc13)c4cccnc4	TNH	n-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pyridine-3-carboxamide
Clc1ccc(COc2cc(Br)cnc2C=O)cc1Br	TNI	5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde
Cc1c(N2C[C@H]3C[C@@]3(N)C2)c(F)cc4C(=C(F)C(=O)N(C5CC5)c14)CN	TNJ	7-[(1s,5r)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1h)-one
CC(C)C1=C(Cc2ccccc2)N(COCc3ccccc3)C(=O)NC1=O	TNK	6-benzyl-1-benzyloxymethyl-5-isopropyl uracil
Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O	TNL	2,4,6-trinitrotoluene
C[C@H](Cn1cnc2c(N)ncnc12)OC[P@@](O)(=O)O[P](O)(O)=O	TNM	[(2r)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phosphonooxy-phosphinic acid
COc1ccc2C(=O)c3c(O)cc4c(N[C@H]5C#C\C=C/C#C[C@@H](O)[C@@]46O[C@@]56[C@@H](C)O)c3C(=O)c2c1O	TNN	(1as,11s,11ar,14z,18r)-3,8,18-trihydroxy-11a-[(1r)-1-hydroxyethyl]-7-methoxy-11,11a-dihydro-4h-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinoline-4,9(10h)-dione
COc1cc(ccc1O)/C=C/2SC(=O)NC/2=O	TNO	(5~{z})-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazolidine-2,4-dione
Cc1cnc2c(c1)c(C)c(C)c3cc(C)c[n+](C)c23	TNP	3,5,6,8-tetramethyl-n-methyl phenanthrolinium
N[C@@H](Cc1c[nH]c2c(O)c(NCC(O)=O)ccc12)C(O)=O	TNQ	6-[(carboxymethyl)amino]-7-hydroxy-l-tryptophan
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@H](N)C(O)=O	TNR	o-(2-acetamido-2-deoxy-alpha-d-galactopyranosyl)-l-serine
CN(CCCCC(O)=O)c1ccc(\C=C\c2ccc(cc2)[N+]([O-])=O)cc1	TNS	n-(trans-4'-nitro-4-stilbenyl)-n-methyl-5-amino-pentanoic acid
NC(=N)c1ccc(OCCCOc2ccc(cc2)C(N)=N)cc1	TNT	1,3-bis(amidinophenoxy)propane
C[C@H]1OCCN([C@@H]1C)c2snc(C)n2	TNU	(2r,3r)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
C[C@H](Cn1cnc2c(N)ncnc12)OC[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O	TNV	[2-(6-amino-9h-purin-9-yl)-1-methylethoxy]methyl-triphosphate
CN(C)C1=NC(=O)N(c2cccc(C)c2)c3cc(Cl)ccc13	TNW	7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one
CC(=S)NC1=CO[C@H](CO)[C@@H](O)[C@@H]1O	TNX	1,5-anhydro-2-deoxy-2-(ethanethioylamino)-d-arabino-hex-1-enitol
C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](N)C(O)=O	TNY	(2s,3r)-3-{[(2s,3r,4r,5r,6r)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]oxy}-2-aminobutanoic acid (non-preferred name)
COc1nc2ccc(Cl)cc2c(n1)c3ccccc3	TNZ	6-chloranyl-2-methoxy-4-phenyl-quinazoline
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@@H]3CCCc4ccccc34)NC(=O)COCCN5CCN(CC5)C\C=C\C(=O)N6CCC[C@H](C6)n7nc(c8ccc(Oc9ccccc9)cc8)c%10c(N)ncnc7%10	TO0	(4s)-4-[2-(2-{4-[(2e)-4-{(3r)-3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2s)-2-cyclohexyl-2-[(n-methyl-l-alanyl)amino]acetyl}-n-[(1r)-1,2,3,4-tetrahydronaphthalen-1-yl]-l-prolinamide unbound form
Nc1ncnc2n(cc(C#N)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	TO1	4-amino-7-(beta-d-ribofuranosyl)-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
COc1ccccc1O[C@@H](CO)[C@H](O)c2ccc(OC)c(OC)c2	TO2	(1r,2s)-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
ONC(=O)c1ccc(CN(Cc2cccnc2)[S](=O)(=O)c3cc(F)c(F)c(F)c3F)cc1	TO3	n-hydroxy-4-({[(pyridin-3-yl)methyl][(2,3,4,5-tetrafluorophenyl)sulfonyl]amino}methyl)benzamide
CC(C)O[P@](F)(=O)CCCCCCCCCCC=C	TO4	propan-2-yl (r)-dodec-11-en-1-ylphosphonofluoridate
CN(C)C1=NC(=O)N(c2cccnc2)c3cc(Cl)ccc13	TO5	7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one
COc1cc(ccc1O)\C=C(/C#N)c2[nH]nc(N)c2C#N	TO6	5-azanyl-3-[(~{z})-1-cyano-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-3~{h}-pyrazole-4-carbonitrile
Nc1nc(N[C@H]2C[C@@H]3CC[C@H]2C3)sc1C(=O)c4ccccc4[N+]([O-])=O	TO7	(4-amino-2-{[(1s,2s,4r)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone
CN(C)C1=NC(=O)Nc2cc(Cl)ccc12	TO8	7-chloranyl-4-(dimethylamino)-1~{h}-quinazolin-2-one
O[C@H](Cc1ccc(O)c(O)c1)C(O)=O	TO9	(2~{r})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid
[NH3+][C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	TOA	3-ammonio-3-deoxy-alpha-d-glucopyranose
[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)C1	TOB	1,3-diamino-5,6-dihydroxycyclohexane
[NH3+]C[C@H]1O[C@H](O)[C@H]([NH3+])C[C@@H]1O	TOC	2,6-diammonio-2,3,6-trideoxy-alpha-d-glucopyranose
CC(C)C[C@H]([C@H](O)C(=O)NO)C(=O)N[C@H](C(O)=O)c1ccccc1	TOD	(2s)-({(2r)-2-[(1s)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}amino)(phenyl)ethanoic acid
COCCOCCOCCO	TOE	2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxyl
CN1N=CN=C2C(=O)N(C)C(=O)N=C12	TOF	1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1h,6h)-dione
Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C-](O)CCC(O)=O)c(N)n1	TOG	4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-4-oxidanyl-butanoic acid
OC(=O)C(=O)\C=C/c1ccccc1O	TOH	(3e)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid
CC1=NC(=N)C(=CN1)C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@](O)(CCC(O)=O)[C@H]3C=C[C@H](OC(=C)C(O)=O)[C@@H](O)[C@@H]3C(O)=O	TOI	(1~{r},2~{s},5~{s},6~{s})-2-[(1~{s})-1-[3-[(4-azanylidene-2-methyl-1~{h}-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl (phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1,4-bis(oxidanyl)-4-oxidanylidene-butyl]-6-oxidanyl-5-(3-oxid anyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohex-3-ene-1-carboxylic acid
Nc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)sc1C(=O)c4ccccc4[N+]([O-])=O	TOJ	(4-amino-2-{[(1r,2r,4s)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone
C[C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4n5cnc6ccccc56	TOK	(3alpha,8alpha)-17-(1h-benzimidazol-1-yl)androsta-5,16-dien-3-ol
COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O	TOL	tolrestat
COc1ccccc1\C=C/C(=O)C(O)=O	TOM	4-(2-methoxyphenyl)-2-oxobut-3-enoic acid
CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1	TON	2-{2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethanol
CN[C@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H]3CCCc4ccccc34)NC(=O)COCCN5CCN(CCCC(=O)N6CCC[C@H](C6)n7nc(c8ccc(Oc9ccccc9)cc8)c%10c(N)ncnc7%10)CC5	TOO	(4s)-4-[2-(2-{4-[(2e)-4-{(3r)-3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2s)-2-cyclohexyl-2-[(n-methyl-l-alanyl)amino]acetyl}-n-[(1r)-1,2,3,4-tetrahydronaphthalen-1-yl]-l-prolinamide bound form
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	TOP	trimethoprim
N[C@@H](Cc1c[nH]c2c(O)c(O)ccc12)C(O)=O	TOQ	6,7-dihydroxy-l-tryptophan
CC1(C)O[C@@H]2CO[C@@]3(CO[S](N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1	TOR	[(3as,5ar,8ar,8bs)-2,2,7,7-tetramethyltetrahydro-3ah-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate
Cc1ccc(cc1)[S](O)=O	TOS	p-sulfinotoluene
CN1\C(Sc2ccccc12)=C\c3cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]4ccc(/C=C/5Sc6ccccc6N/5C)c7ccccc47)c8ccccc38	TOT	1,1-(4,4,8,8-tetramethyl-4,8-diazaundecamethylene)-bis-4-3-methyl-2,3-dihydro-(benzo-1,3-thiazole)-2-methylidene)-quinolinium
NC(N)=S	TOU	thiourea
CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4cc(O)ccc4F)c3	TOV	n-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1h-imidazol-4-yl}phenyl)-2-fluoro-5-hydroxybenzamide
CN(C)C1=NC(=O)N(CCO)c2cc(Cl)ccc12	TOW	7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one
N[C@@H](Cc1cn(OO)c2ccccc12)C(O)=O	TOX	1-hydroperoxy-l-tryptophan
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O	TOY	tobramycin
NCc1scc(n1)c2occ(n2)C(O)=O	TOZ	2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxylic acid
CN(C)CCC=C1c2ccccc2CCc3ccccc13	TP0	amitriptyline
CNCCN(CC(O)=O)C(=O)CN1C=C(C)C(=O)NC1=O	TP1	2-(methylamino)-ethylglycine-carbonylmethylene-thymine
Cc1ccc(cc1)[S](=O)(=O)N2CCC[C@@H]2C(=O)NCCS	TP2	n-[tosyl-d-prolinyl]amino-ethanethiol
OC(=O)CC[C@H](NC(=O)c1ccc(cc1)[S](=O)(=O)N2CCC[C@@H]2C(O)=O)C(O)=O	TP3	4-[[glutamic acid]-carbonyl]-benzene-sulfonyl-d-proline
OC(=O)CCNC(=O)[C@H]1CCCN1[S](=O)(=O)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O	TP4	n-[4-[[glutamic acid]-carbonyl]-benzene-sulfonyl-d-prolinyl]-3-amino-propanoic acid
NC(=N)c1cscc1	TP5	thiophene-3-carboximidamide
OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)N(CCCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O	TP6	3-(1,3,7-trihydro-9-d-ribityl-2,6,8-purinetrione-7-yl) 1-phosphate
C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCCS)C(O)=O	TP7	coenzyme b
CC1=NC(=N)[C@@H](C[n+]2c(C)c(CCO[P]([O-])(=O)O[P](O)([O-])=O)sc2\C(O)=C\CO[P](O)([O-])=O)C=N1	TP8	5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1z)-1-hydroxy-3-(phosphonooxy)prop-1-en-1-yl]-3-{[(4z)-4-imino-2-methyl-4,5-dihydropyrimidin-5-yl]methyl}-4-methyl-1,3-thiazol-3-ium
CC(/NCc1cnc(C)nc1N)=C(/S)CCO[P]([O-])(=O)O[P](O)([O-])=O	TP9	(3z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino}-3-mercaptopent-3-en-1-yl trihydrogen diphosphate
[NH3+][C@H]1C[C@@H]1c2ccccc2	TPA	trans-2-phenylcyclopropylamine
Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(C)c1	TPB	4-[4-(2,4,6-trimethyl-phenylamino)-pyrimidin-2-ylamino]-benzonitrile
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CS[P](O)(O)=O)O2	TPC	5'-thio-2'-deoxy-cytosine phosphonic acid
N[S](=O)(=O)c1sc(cc1)[S](=O)(=O)NCc2sccc2	TPD	n-(2-thienylmethyl)-2,5-thiophenedisulfonamide
CC(=O)O[C@H]1C[C@@H](O[C@@H]1CO[P@](O)(=O)O[P@](O)(=O)Oc2ccccc2)N3C=C(C)C(=O)NC3=O	TPE	3'-o-acetylthymidine-(5' diphosphate phenyl ester)
OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F	TPF	2-(2,4-difluorophenyl)-1,3-di(1h-1,2,4-triazol-1-yl)propan-2-ol
CN(C)C1=NC2=C(N(C)CN2[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)[C@@H](O)[C@H]3O)C(=O)N1	TPG	2,2,7-trimethyl-guanosine-5'-triphosphate-5'-guanosine
N[C@@H](Cc1ccccc1)C(O)O	TPH	2-amino-3-phenyl-propane-1,1-diol group
NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc2cc(ccc2c1)C(F)(F)[P](O)(O)=O	TPI	4-carbamoyl-4-{[6-(difluoro-phosphono-methyl)-naphthalene-2-carbonyl]-amino}-butyric acid
CC(C)(C)[C@H]1CC[C@H](N1)C(O)=O	TPJ	(5r)-5-tert-butyl-l-proline
OC[C@H](O)[C@@H]1CCCN1	TPK	(1r)-1-[(2s)-pyrrolidin-2-yl]ethane-1,2-diol
N[C@H](CO)Cc1c[nH]c2ccccc12	TPL	tryptophanol
Nc1ccc(CNC2=[NH+]CCCC2)cc1	TPM	2-(4-aminobenzylamino)-3,4,5,6-tetrahydropyridinium
CC1=CN(CC(=O)N(CC[NH3+])CC(O)=O)C(=O)NC1=O	TPN	2-aminoethylglycine-carbonylmethylene-thymine
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O	TPO	phosphothreonine
Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1	TPP	thiamine diphosphate
N[C@@H](CC1=CC(=O)C(=CC1=O)O)C(O)=O	TPQ	5-(2-carboxy-2-aminoethyl)-2-hydroxy-1,4-benzoquinone
Cc1ccc(cc1)[S](=O)(=O)N2CCC[C@@H]2C(O)=O	TPR	tosyl-d-proline
Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)n1	TPS	thiamin phosphate
Cl[Pt+]|1|2|n3ccccc3c4cccc(n|14)c5ccccn|25	TPT	2,2':6',2''-terpyridine platinum(ii) chloride
Cc1ncc(Cn2nnc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1	TPU	2-{1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-methyl-1h-1,2,3-triazol-4-yl}ethyl trihydrogen diphosphate
CCC[C@@]1(CCc2ccccc2)CC(=C([C@H](CC)c3cccc(N[S](=O)(=O)c4ccc(cn4)C(F)(F)F)c3)C(=O)O1)O	TPV	n-(3-{(1r)-1-[(6r)-4-hydroxy-2-oxo-6-phenethyl-6-propyl-5,6-dihydro-2h-pyran-3-yl]propyl}phenyl)-5-(trifluoromethyl)-2-pyridinesulfonamide
Cc1ncc(Cc2csc(CCO[P@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1	TPW	2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate
CC[C@H](C=O)[C@@H](CN[S](=O)(=O)c1ccc(C)cc1)C(O)=O	TPX	(2s,3s)-3-formyl-2-({[(4-methylphenyl)sulfonyl]amino}methyl)pentanoic acid
CC[C@H](C=O)[C@@H](CN[S](=O)(=O)c1ccc(cc1)[N+]([O-])=O)C(O)=O	TPY	(2s,3s)-3-formyl-2-({[(4-nitrophenyl)sulfonyl]amino}methyl)pentanoic acid
C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCS)C(O)=O	TPZ	o-phosphono-n-(5-sulfanylpentanoyl)-l-threonine
COc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2ccc(C)cc2C	TQ0	(2,4-dimethylphenyl)(4-hydroxy-3-methoxy-5-nitrophenyl)methanone
OCC1=CC2=NNC(=O)N2c3cc(ccc13)c4[nH]ccc4	TQ1	5-(hydroxymethyl)-8-(1h-pyrrol-2-yl)-2h-[1,2,4]triazolo[4,3-a]quinolin-1-one
Cc1ccc(cc1C)c2c3ccccc3nc(C)c2[C@H](OC(C)(C)C)C(O)=O	TQ2	(2s)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]ethanoic acid
Nc1nc(N)c2c(Sc3ccccc3)cccc2n1	TQ3	5-phenylsulfanyl-2,4-quinazolinediamine
Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1	TQ4	5-[(4-methylphenyl)sulfanyl]-2,4-quinazolinediamine
CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1	TQ5	5-[4-tert-butylphenylsulfanyl]-2,4-quinazolinediamine
Nc1nc(N)c2c(Sc3ccc(cc3)N4CCOCC4)cccc2n1	TQ6	5-(4-morpholin-4-yl-phenylsulfanyl)-2,4-quinazolinediamine
CN(C(c1ccccc1)c2ccccc2)C(=O)c3sc(Br)cc3	TQ7	5-bromo-n-(diphenylmethyl)-n-methylthiophene-2-carboxamide
Cc1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl	TQ8	n-[(2s)-4-chloro-3-oxo-1-phenyl-butan-2-yl]-4-methyl-benzenesulfonamide
OC(=O)CCC(=O)CCl	TQ9	5-chloro-4-oxopentanoic acid
CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4ccccc4CN5Cc6ccccc6C5=O)c3	TQA	n-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1h-imidazol-4-yl}phenyl)-2-[(1-oxo-1,3-dihydro-2h-isoindol-2-yl)methyl]benzamide
CN(C)C1=NC(=O)N(c2ccccc2)c3cc(Cl)ccc13	TQB	7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one
Cn1ccnc1c2noc(n2)C3CCC3	TQC	(3m)-5-cyclobutyl-3-(1-methyl-1h-imidazol-2-yl)-1,2,4-oxadiazole
COc1cc(cc(OC)c1OC)N(C)C[C@H]2CCC3=C(C2)C(=N[C@H](N)N3)N	TQD	(2r,6s)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine
CCOC1=NC(=NC(=O)N1)N(C)C	TQE	4-(dimethylamino)-6-ethoxy-1~{h}-1,3,5-triazin-2-one
CCN1CC(C1)Oc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36	TQF	[(1'r)-1'-{4-[(1-ethylazetidin-3-yl)oxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'h-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
OC(=O)CC[C@H](NC(=O)COc1cccc(c1)C(O)=O)C(O)=O	TQG	n-[(3-carboxyphenoxy)acetyl]-l-glutamic acid
Cc1oc(CNc2[nH]c(nn2)c3sccc3)cc1	TQH	~{n}-[(5-methylfuran-2-yl)methyl]-5-thiophen-2-yl-4~{h}-1,2,4-triazol-3-amine
OC(=O)[C@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(Cl)c(c3)C(F)(F)F	TQI	n-{[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}-l-tryptophan
ON(C=O)[C@@H](CCCc1ncccn1)C[S](=O)(=O)N2CCN(CC2)c3ccc(Br)cn3	TQJ	n-[(2s)-1-[4-(5-bromopyridin-2-yl)piperazin-1-yl]sulfonyl-5-pyrimidin-2-yl-pentan-2-yl]-n-hydroxy-methanamide
Cc1cc(ccc1C=O)n2ccnc2c3ccccc3	TQK	2-methyl-4-(2-phenylimidazol-1-yl)benzaldehyde
O\N=C(/c1cccnc1)c2ccc(O)cc2O	TQL	4-[(e)-n-oxidanyl-c-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol
OC(=O)Cc1c(oc2ccc(cc12)c3cccc(F)c3)C#Cc4sccc4	TQM	{5-(3-fluorophenyl)-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}acetic acid
CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)O[P](O)(O)=O	TQN	[(3~{r})-1-[[(2~{r},3~{r},4~{r},5~{s},6~{r})-6-[[(2~{r},3~{r},4~{r},5~{s},6~{r})-3-[[(3~{r})-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxy-4-[(3~{r})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]oxymethyl]-5-oxidanyl-4-[(3~{r})-3-oxidanyltetradecanoyl]oxy-2-phosphonooxy-oxan-3-yl]amino]-1-oxidanylidene-tetradecan-3-yl] hexadecanoate
CC1(C)COC2(CC[C@@H](CC(O)=O)[C@H](Cc3ccccc3)C2)OC1	TQO	[(8r,9s)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid
C[C@H]1O[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O)[C@@H]1O	TQP	(2r,3r,4s,5s,6r)-3,5-dihydroxy-4-{[(1e)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methyltetrahydro-2h-pyran-2-yl [(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
N[C@@H](Cc1c[nH]c2C(=O)C(=N)C=Cc12)C(O)=O	TQQ	(s)-2-amino-3-(6,7-dihydro-6-imino-7-oxo-1h-indol-3-yl)propanoic acid
NC1=NC(=O)N(C=C1)[C@@H]2S[C@H](CO)[C@@H](O)[C@H]2O	TQR	4-azanyl-1-[(2~{r},3~{r},4~{s},5~{r})-5-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl]pyrimidin-2-one
CN1[C@@H]2C[C@H]3CNC[C@]13[C@H](O)c4c(C)noc24	TQS	(4r,4ar,7as,9r)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4h-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
N[C@H]1N[C@@H](N)[C@@H]2C[C@H](CC[C@@H]2N1)CN3CC[C@H]4CCCC[C@H]34	TQT	6-(octahydro-1h-indol-1-ylmethyl)decahydroquinazoline-2,4-diamine
Nc1ccc2nccc(n3cncn3)c2c1	TQU	4-(1h-1,2,4-triazol-1-yl)quinolin-6-amine
Cc1ccccc1O[P](O)(=O)OCc2ccccc2O	TQV	o-cresyl-saligenin phosphate
COc1ccc2N(CCCc2c1)[S](=O)(=O)c3ccc(C=O)cc3	TQW	4-[(6-methoxy-3,4-dihydro-2~{h}-quinolin-1-yl)sulfonyl]benzaldehyde
Cc1nc2ccccc2c(c3cc(F)c4OCCCc4c3C)c1[C@H](OC(C)(C)C)C(O)=O	TQX	(2s)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2h-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid
CCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	TQY	6-o-octanoyl-alpha-d-glucopyranose
N[C@@H](CSSSSS)C(O)=O	TQZ	2-amino-3-pentasulfanylpropan-1-ol
Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4ccccc4)on1	TR0	(4r)-n-(biphenyl-4-ylmethyl)-4-hydroxy-1-[(3-methylisoxazol-5-yl)acetyl]-l-prolinamide
COC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NCc1ccc(cc1)c2ccccc2)C(C)C	TR1	2-(2-{2-[(biphenyl-4-ylmethyl)-amino]-3-mercapto-pentanoylamino}-acetylamino)-3-methyl-butyric acid methyl ester
Oc1ccnc2ccsc12	TR2	thieno[3,2-b]pyridin-7-ol
CSc1nn(c2ccccc2)c3cc(NC(=O)C4CCNCC4)ccc13	TR3	n-[3-(methylsulfanyl)-1-phenyl-1h-indazol-6-yl]piperidine-4-carboxamide
CSc1nn(c(N)c1C#N)c2ccccc2	TR4	5-amino-3-(methylsulfanyl)-1-phenyl-1h-pyrazole-4-carbonitrile
CN1N=C(N)c2cn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c4ncnc1c24	TR5	5-methyl-1-(5-o-phosphono-beta-d-ribofuranosyl)-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine
N[C@H]1[C@@H]2CN(C[C@H]12)c3nc4N(C=C(C(O)=O)C(=O)c4cc3F)c5ccc(F)cc5F	TR6	trovafloxacin
COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12	TR7	methyl l-tryptophanate
CC(C)(C)C1NC(=O)OCC(C)(C)CCCCC2=CC=CC3CN(CC23)C(=O)OC4CC(N(C4)C1=O)C(=O)NC(CCO)[B-](O)(O)O	TR8	(1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1h,5h-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3h)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-)
CC1=C(O)C(=O)C[C@H](O)C1=O	TR9	(5s)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione
[O-]C(=O)C\C(=C/C([O-])=O)C([O-])=O	TRA	aconitate ion
C[C@H]1CN2C(=S)Nc3cc(Cl)cc(CN1CC=C(C)C)c23	TRB	4-chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2h-2,7,9a-triaza-benzo[cd]azulene-1-thione
OC(=O)CC(CC(O)=O)C(O)=O	TRC	tricarballylic acid
CCCCCCCCCCCCC	TRD	tridecane
OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	TRE	trehalose
N[C@@H](Cc1cn(C=O)c2ccccc12)C(O)=O	TRF	n1-formyl-tryptophan
CN(C)CCCC[C@H](N)C(O)=O	TRG	l-(n,n dimethyl)lysine
C[C@@H]1O[C@H](O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@H](O)[C@H]1O	TRH	2'-deoxy-thymidine-beta-l-rhamnose
[nH]1cnnc1	TRI	1,2,4-triazole
NCc1cccc(CN)c1	TRJ	meta-di(aminomethyl)benzene
C[C@H](\C=C(C)\C=C\C(O)=C\1C(=O)CNC\1=O)[C@H]2O[C@@]3(C)O[C@@H]([C@@H]2C)C(=O)C=C3C	TRK	tirandamycin d
CC[C@H](C=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N[S](C)(=O)=O	TRL	{1-[2-(1-formyl-propyl)-3-methanesulfonylamino-pyrrolidine-1-carbonyl]-2-methyl-propyl}-carbamic acid tert-butyl ester
OC(=O)c1[nH]c2ccccc2n1	TRM	1h-benoximidazole-2-carboxylic acid
N[C@@H](Cc1c[nH]c2ncccc12)C(O)=O	TRN	nz2-tryptophan
N[C@@H](Cc1c(O)[nH]c2ccccc12)C(O)=O	TRO	2-hydroxy-tryptophan
N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	TRP	tryptophan
[NH-][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O	TRP_LEO2	l-tryptophan c-terminal deprotonated fragment
[NH-][C@@H](Cc1c[nH]c2ccccc12)C(O)=O	TRP_LEO2H	l-tryptophan c-terminal protonated fragment
[NH-][C@@H](Cc1c[n-]c2ccccc12)C(O)=O	TRP_LEO2H_DHE1	l-tryptophan-c-terminal protonated fragment/with side chain deprotonated ne1
[NH-][C@@H](Cc1c[n-]c2ccccc12)C([O-])=O	TRP_LEO2_DHE1	l-tryptophan-c-terminal deprotonated fragment/with side chain deprotonated ne1
N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	TRP_LFOH	l-tryptophan free neutral
N[C@@H](Cc1c[n-]c2ccccc12)C(O)=O	TRP_LFOH_DHE1	l-tryptophan-free neutral/with side chain deprotonated ne1
[NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O	TRP_LFZW	l-tryptophan free zwitterion
[NH3+][C@@H](Cc1c[n-]c2ccccc12)C([O-])=O	TRP_LFZW_DHE1	l-tryptophan-free zwitterion/with side chain deprotonated ne1
[NH-][C@@H](Cc1c[nH]c2ccccc12)[C-]=O	TRP_LL	l-tryptophan-linking embedded fragment
[NH-][C@@H](Cc1c[n-]c2ccccc12)[C-]=O	TRP_LL_DHE1	l-tryptophan-linking embedded fragment/with side chain deprotonated ne1
[NH3+][C@@H](Cc1c[nH]c2ccccc12)[C-]=O	TRP_LSN3	l-tryptophan n-terminal protonated fragment
[NH3+][C@@H](Cc1c[n-]c2ccccc12)[C-]=O	TRP_LSN3_DHE1	l-tryptophan-n-terminal protonated fragment/with side chain deprotonated ne1
N[C@@H](Cc1c[nH]c2C(=O)C(=O)C=Cc12)C(O)=O	TRQ	2-amino-3-(6,7-dioxo-6,7-dihydro-1h-indol-3-yl)-propionic acid
COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC	TRR	2,4-diamino-5-(3,4,5-trimethoxy-benzyl)-pyrimidin-1-ium
[NH3+]C(CO)(CO)CO	TRS	2-amino-2-hydroxymethyl-propane-1,3-diol
COCCOCCOCCOc1ccc(cc1)C(C)(C)CC(C)(C)C	TRT	fragment of triton x-100
N[S](=O)(=O)c1cc2c(N[C@H](N[S]2(=O)=O)C(Cl)Cl)cc1Cl	TRU	6-chloro-3-(dichloromethyl)-3,4-dihydro-2h-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
CCCCCCCC(=O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O	TRV	6-o-octanoyl-beta-d-fructofuranose
N[C@@H](Cc1c[nH]c2c(O)c(NNc3ccccc3)ccc12)C=O	TRW	trw3-(2-amino-3-hydroxy-propyl)-6-(n'-cyclohexyl-hydrazino)octahydro-indol-7-ol
N[C@@H](Cc1c[nH]c2cc(O)ccc12)C(O)=O	TRX	6-hydroxytryptophan
N\C(=C/c1c[nH]c2ccccc12)C(O)=O	TRY	(2z)-2-amino-3-(1h-indol-3-yl)prop-2-enoic acid
CC(C)[C@H]1[C@H](C)C(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O	TRZ	trazeolide
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=S)O2)C(=O)NC1=O	TS	thymidine-5'-thiophosphate
OC[C@@H](O)[C@H](O)[C@@H](O)CN1C(=O)N(CCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O	TS0	4-{2,6,8-trioxo-9-[(2s,3r,4r)-2,3,4,5-tetrahydroxypentyl]-1,2,3,6,8,9-hexahydro-7h-purin-7-yl}butyl dihydrogen phosphate
OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)N(CCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O	TS1	4-{2,6,8-trioxo-9-[(2r,3s,4r)-2,3,4,5-tetrahydroxypentyl]-1,2,3,6,8,9-hexahydro-7h-purin-7-yl}butyl dihydrogen phosphate
N[C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCNC(=O)CNC1=O)C(O)=O	TS2	2-amino-4-[4-(4-amino-4-carboxy-butyrylamino)-5,8,19,22-tetraoxo-1,2-dithia-6,9,13,18,21-pentaaza-cyclotetracos-23-ylcarbamoyl]-butyric acid
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O	TS3	bis[[5-glutamyl-cysteinyl-glycyl]-aminopropyl]amine
NCCCCNCCCNC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@@H](N)C(O)=O	TS4	glutathionylspermidine disulfide
NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O	TS5	glutathionylspermidine
O[P](O)(S)=O	TS6	monothiophosphate
CCCN1CC(C1)Oc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36	TS7	[(1'r)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)oxy]phenyl}-1',4'-dihydro-2'h-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
CC(=O)OC[C@H]1O[C@@H](S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	TS8	2,3,4,6-tetra-o-acetyl-1-thio-beta-d-glucopyranose
C[C@@H](O)[C@@](C)(O)[C@H](N)C(O)=O	TS9	(2s,3s,4r)-2-amino-3,4-dihydroxy-3-methylpentanoic acid
O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(O)=O)C(O)=O	TSA	8-hydroxy-2-oxa-bicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid
C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	TSB	5'-o-(n-(l-threonyl)-sulfamoyl)adenosine
N[C@@H](O)Cc1c[nH]c2ccccc12	TSC	(1s)-1-amino-2-(1h-indol-3-yl)ethanol
C[Si](C)(C)C(C(C([O-])=O)([2H])[2H])([2H])[2H]	TSD	3-trimethylsilyl-propionate-2,2,3,3,-d4
OC(=O)C[P](O)(O)=S	TSE	thiophosphonoacetic acid
OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)N(CCCCC(F)(F)[P](O)(O)=O)C2=C1NC(=O)NC2=O	TSF	3-(1,3,7-trihydro-9-d-ribityl-2,6,8-purinetrione-7-yl) 1,1 difluoropentane-1-phosphate
N=CCc1c[nH]c2ccccc12	TSH	2-(1h-indol-3-yl)ethanimine
C[C@@H](O)[C@@](C)(O)CN	TSI	(2s,3r)-1-amino-2-methylbutane-2,3-diol
Cc1cc(cc(c1)C(F)(F)F)c2cc([nH]n2)NC(=O)c3ccc(cc3C)C(O)=O	TSJ	3-methyl-4-({3-[3-methyl-5-(trifluoromethyl)phenyl]-1h-pyrazol-5-yl}carbamoyl)benzoic acid
COc1cccc2c1occ2C3=C(C(=O)NC3=O)c4cn(C)c5cc(I)c(F)cc45	TSK	3-(5-fluoro-6-iodo-1-methyl-1h-indol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)-1h-pyrrole-2,5-dione
CC(C)([C@@H](N\C=C\C=O)C(O)=O)[S](O)=O	TSL	trans-enamine intermediate of sulbactam
CC(C)(C)[S](O)(=O)=O	TSM	2-methylpropane-2-sulfonic acid
C[C@H](\C=C(C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C	TSN	trichostatin a
O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(O)=O)C(O)=O	TSO	(1r,3s,5s,8r)-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid
CC1=CN([C@H]2C[C@H](S)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	TSP	3'-thio-thymidine-5'-phosphate
C[Si](C)(C)c1ccc(C[C@H](N)C(O)=O)cc1	TSQ	4-(trimethylsilyl)-l-phenylalanine
NC(=O)Cc1c[nH]c2ccccc12	TSR	2-(1h-indol-3-yl)acetamide
NCCc1c[nH]c2ccccc12	TSS	2-(1h-indol-3-yl)ethanamine
CC(C)C[C@H](NC(=O)[C@@H]1CSCCN1[S](=O)(=O)c2ccc(C)cc2)C(O)=O	TST	4-methyl-2-{[4-(toluene-4-sulfonyl)-thiomorpholine-3-carbonyl]-amino}-pentanoic acid
Cc1ccc(cc1)[S](O)(=O)=O	TSU	para-toluene sulfonate
CC(C)(C)OC(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)n4cc5cccc(F)c5c4)C(=O)N[S](=O)(=O)C6CC6	TSV	(2r,6s,12z,13as,14ar,16as)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2h-isoindole-2-carboxylate
O=C(CSC1=Nc2nccnc2C(=O)N1CCc3ccccc3)Nc4sccn4	TSW	2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-~{n}-(1,3-thiazol-2-yl)ethanamide
CCCCN1C(=O)N(CC=C)C(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc12	TSX	n-[4-(1-allyl-3-butyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-ylmethyl)-phenyl]-acetamide
N[C@@H](CSSS)C(O)=O	TSY	(2s)-2-amino-3-trisulfanylpropanoic acid
NNC(N)=S	TSZ	hydrazinecarbothioamide
C[C@]12[C@H]3[C@@H]4N([C@H]5C[C@H](OCOC[C@H]6O[C@H](C[C@@H]6O)N3C(=O)NC1=O)[C@@H](CO[P](O)(O)=O)O5)C(=O)NC(=O)[C@]24C	TT	[(1r,3r,4s,9r,10s,12r,15as,15br,18br,18cs)-10-hydroxy-15a,15b-dimethyl-13,15,16,18-tetraoxohexadecahydro-8h-9,12-epoxy-1,4-methano-2,5,7-trioxa-12a,14,17,18a-tetraazacyclohexadeca[1,2,3,4-def]biphenylen-3-yl]methyl dihydrogen phosphate
C[C@H]1CCC[C@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@@H](CO)COCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@@H](CO)COCC[C@@H](C)CCC1	TT0	[(2~{s},7~{s},11~{s},15~{s},19~{r},22~{r},26~{s},30~{r},34~{r},38~{s},43~{s},47~{s},51~{s},55~{r},58~{r},62~{s},66~{r},70~{r})-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol
Clc1ccccc1CSc2nnc(n2Cc3ccccc3)c4sccc4	TT1	4-benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-thiophen-2-yl-4h-1,2,4-triazole
C[C@@H](\C=C\C[C@@H](O)C12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5\C(CCC[C@]45C)=C\C=C6\C[C@@H](O)C(=C)[C@H](O)C6	TT2	(1r,3r,7e,17beta)-17-{(1s,2e,5r)-5-hydroxy-1-methyl-5-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pent-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
CN(C)C(=O)COc1cccc(F)c1	TT3	2-(3-fluorophenoxy)-n,n-dimethylacetamide
Nc1nn(c2ccccc2)c(N)n1	TT4	1-phenyl-1h-1,2,4-triazole-3,5-diamine
Oc1ccc2[C@H](N(C(=O)c3ccccc3)C4(CC4)Cc2c1)c5ccc(OCCN6CCCCC6)cc5	TT5	[(1'r)-6'-hydroxy-1'-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1',4'-dihydro-2'h-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Cc1nc(N)sc1Cc2ccc(cc2)C#N	TT6	4-[(2-azanyl-4-methyl-1,3-thiazol-5-yl)methyl]benzenecarbonitrile
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[P](O)(O)=O	TT7	4-o-phosphono-beta-d-fructofuranose
CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]3O	TT8	(2s)-2-azanyl-4-[[(2s,3s,4r,5r)-5-[6-(methylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid
NC1=NC(=O)N(C=C1)[C@@H]2S[C@](CO)(O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O	TT9	[(2~{s},3~{s},4~{r},5~{r})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl] phosphono hydrogen phosphate
c1ccc(cc1)[As+](c2ccccc2)(c3ccccc3)c4ccccc4	TTA	tetraphenyl-arsonium
C\C(=C/c1ccc(cc1)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C	TTB	4-[(1e)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O	TTC	(s)-10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1h-pyrano[3',4':6,7]inolizino[1,2-b]-quinoline-3,14(4h,12h)-dione
C[C@]12[C@H]3[C@@H]4N([C@H]5C[C@H](O[P@](O)(=O)OC[C@H]6O[C@H](C[C@@H]6O)N3C(=O)NC1=O)[C@@H](CO[P](O)(O)=O)O5)C(=O)NC(=O)[C@]24C	TTD	cis-syn cyclobutane thymine dimer
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)C[P](O)(O)=O)O2)C(=O)NC1=O	TTE	phosphomethyl phosphonic acid deoxythymidylate ester
FC(F)(F)C(=O)CC(=O)c1sccc1	TTF	4,4,4-trifluoro-1-thien-2-ylbutane-1,3-dione
CC[C@@](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(CN(C)C)c(O)ccc4nc3C2=C1	TTG	2-(1-dimethylaminomethyl-2-hydroxy-8-hydroxymethyl-9-oxo-9,11-dihydro-indolizino[1,2-b]quinolin-7-yl)-2-hydroxy-butyric acid
C/C=C(C)/CC/C=C(C)/CC\C=C(/C)CCC=C(C)C	TTH	2,6,10,14-tetramethyl-hexadeca-2,6,10,14-tetraene
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2CC(=[Te])C(=O)NC2=O	TTI	2'-deoxy-5-telluroxouridine 5'-(dihydrogen phosphate)
Cc1cc(C)cc(c1)c2cc([nH]n2)NC(=O)[C@H]3COCCO3	TTJ	(2r)-n-[3-(3,5-dimethylphenyl)-1h-pyrazol-5-yl]-1,4-dioxane-2-carboxamide
N[C@H]1CCc2ccccc2[C@@H]1O	TTL	trans-(1s,2s)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol
CCN1C(=O)N(C=C(C)C1=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	TTM	n3-ethyl-thymidine-5'-monophosphate
OC(C([O-])=O)C([O-])=O	TTN	tartronate
Oc1ccc(cc1O)[As+](c2ccccc2)(c3ccccc3)c4ccccc4	TTO	(3,4-dihydroxy-phenyl)-triphenyl-arsonium
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O	TTP	thymidine-5'-triphosphate
N[C@@H](Cc1c[nH]c2c(O)c(N)ccc12)C(O)=O	TTQ	6-amino-7-hydroxy-l-tryptophan
CC(=O)n1c2ccccc2c3CCCC(=O)c13	TTR	9-acetyl-2,3,4,9-tetrahydro-1h-carbazol-1-one
N[C@@H](CC1=CC(=NCCc2ccc(O)cc2)C(=CC1=O)O)C(O)=O	TTS	3-((3e)-4-hydroxy-3-{[2-(4-hydroxyphenyl)ethyl]imino}-6-oxocyclohexa-1,4-dien-1-yl)alanine
C[C@@H](NC(=O)c1cc(N)ccc1C)c2cccc3ccccc23	TTT	5-amino-2-methyl-n-[(1r)-1-naphthalen-1-ylethyl]benzamide
CCN1CC[C@@H](C1)Oc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36	TTU	[(1'r)-1'-(4-{[(3s)-1-ethylpyrrolidin-3-yl]oxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'h-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
OC[C@H]1O[C@](O)(CO)[C@H](O)[C@@H]1O	TTV	beta-d-psicofuranose
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2)C(=O)NC1=O	TTW	5'-o-[hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]thymidine
CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)C(=C/c2ccccc2)/N(C)C1=O	TTX	tentoxin
OC(=O)c1coc2CCCC(=O)c12	TTY	4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
OC[C@H]1O[C@H](NC2=N[C@@H]3[C@H](S2)[C@@H](O)[C@H](O)[C@]3(O)CO)[C@H](O)[C@@H](O)[C@@H]1O	TTZ	n-[(3as,4r,5s,6s,6as)-4,5,6-trihydroxy-4-(hydroxymethyl)-4,5,6,6a-tetrahydro-3ah-cyclopenta[d][1,3]thiazol-2-yl]-alpha-d-glucopyranosylamine
Oc1ccc(Br)cc1\C=C\[S](O)(=O)=O	TU0	(e)-2-(5-bromo-2-hydroxyphenyl)ethenesulfonic acid
Fc1ccc(F)c(c1)c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2	TU1	4-[2,5-bis(fluoranyl)phenyl]-2-fluoranyl-n-[(2r)-3-(1h-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide
COc1cc(cc(OC)c1OC)C(=O)c2nc(ccc2F)c3ccc(C)c(O)c3	TU2	[3-fluoro-6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone
COc1cc(cc(OC)c1OC)C(=O)c2cncc(n2)c3ccc(C)c(O)c3	TU3	[6-(3-hydroxy-4-methylphenyl)pyrazin-2-yl](3,4,5-trimethoxyphenyl)methanone
CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	TU4	3-o-octanoyl-alpha-d-glucopyranose
Cc1cn(cn1)c2cc(N)cc(c2)C(F)(F)F	TU5	3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
Cc1cc(nc(CO)n1)N2CCCCC2	TU6	[4-methyl-6-(piperidin-1-yl)pyrimidin-2-yl]methanol
Clc1ccc(c(Cl)c1)C(=O)N2CCO[C@H](C2)c3ccccc3	TU7	(2,4-dichlorophenyl)[(2s)-2-phenylmorpholin-4-yl]methanone
Fc1cncc(c1)N2C(=O)N[C@]3(CCc4ccccc34)C2=O	TU8	(3~{s})-3'-(5-fluoranylpyridin-3-yl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CCN1CC[C@@H](COc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1	TU9	[(1'r)-1'-(4-{[(3r)-1-ethylpyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'h-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	TUA	prednisolone
COc1cc2CC[N+](C)(C)[C@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4	TUB	(1beta,1'alpha)-7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraran-2'-ium
OC(=O)COc1cccc2cnccc12	TUC	(isoquinolin-5-yloxy)acetic acid
C[C@H](CCC(=O)NCC[S](O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	TUD	taurochenodeoxycholic acid
Nc1ccc2ccc(COc3cncc(CN=C)c3)cc2n1	TUE	7-[[5-[(methylideneamino)methyl]pyridin-3-yl]oxymethyl]quinolin-2-amine
OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O	TUG	3,4-di-o-sulfo-alpha-d-altropyranose
CC(C)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccc4n(C)ccc4c3	TUH	5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1h-indol-5-yl)-2,4-dihydro-3h-1,2,4-triazol-3-one
OC(=O)COc1ccc(cc1)c2c[nH]c(CNC(=O)Nc3sc(Sc4ccccn4)cn3)n2	TUI	2-(4-(2-((3-(5-(pyridin-2-ylthio)thiazol-2-yl)ureido)methyl)-1h-imidazol-4-yl)phenoxy)acetic acid
OC[C@H]1O[C@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O	TUJ	1,2,3,4-tetra-o-sulfo-alpha-d-allopyranose
CSCC[C@H](N)[C@H]1N=C(Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O	TUK	2-[2-[(1~{s})-1-azanyl-3-methylsulfanyl-propyl]-4-(1~{h}-indol-3-ylmethyl)-5-oxidanylidene-2~{h}-imidazol-1-yl]ethanal
O=C1NC(=S)NC=C1	TUL	2-thioxo-2,3-dihydropyrimidin-4(1h)-one
CC(C)CCCCCCCCC=CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C[C@@H](O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)O[C@H]1O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O	TUM	tunicamycin
CCO[P](O)(=O)N(CC)CC	TUN	ethyl hydrogen diethylamidophosphate
NNC(=O)c1[nH]c2ccc(cc2c1c3ccccc3)[S](N)(=O)=O	TUO	2-(hydrazinocarbonyl)-3-phenyl-1h-indole-5-sulfonamide
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](F)[C@@H]1O	TUP	3-deoxy-3-fluoro-alpha-d-glucopyranose
Cn1nc(C)c(Cc2oc(nn2)c3cc(Cl)ccc3OC4CCNCC4)c1C	TUQ	4-(4-chloro-2-{5-[(trimethyl-1h-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl}phenoxy)piperidine
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(O)CO)[C@H](O)[C@@H](O)[C@@H]1O	TUR	3-o-alpha-d-glucopyranosyl-alpha-d-fructofuranose
CC1=N[C@@]2([C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)O1)C(=O)CO	TUS	(4ar,4bs,5s,6as,6bs,9ar,10as,10bs)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8-trimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2h-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-2-one
COc1cccc(CC(=N)NC(=O)c2cc(Cl)ccc2OC3CCNCC3)c1	TUT	5-chloranyl-n-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide
O=[S](=O)(N1CCCNCC1)c2cncc3ccccc23	TUU	4-(1,4-diazepan-1-ylsulfonyl)isoquinoline
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO	TUV	vamorolone
CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(cn3)C#N)[C@@]2(OCC4(CO)CC4)c5ccc(Cl)cc5	TUW	6-[[(1~{r})-1-(4-chlorophenyl)-7-fluoranyl-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-2-yl]methyl]pyridine-3-carbonitrile
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO[C@H](CO)[C@H]1O)CC(=O)NO	TUX	1,5-anhydro-2-c-(carboxymethyl-n-hydroxyamide)-2-deoxy-3-o-myristoyl-d-glucitol
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)[C@@H](O)C(O)=O	TUY	(3s,5s,9r,20r,21r)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,20, 21-pentahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)
CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C@@]2(OCC4(CC4)C(N)=O)c5ccc(Cl)cc5	TUZ	1-[[(1~{r})-2-[(5-chloranylpyridin-2-yl)methyl]-1-(4-chlorophenyl)-7-fluoranyl-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
NC1=NC(=O)N(C=C1)[C@@H]2S[C@@](O)(CO)[C@@H](O)[C@H]2O	TV0	4-azanyl-1-[(2~{r},3~{r},4~{s},5~{s})-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)thiolan-2-yl]pyrimidin-2-one
CCC(O)(O)CCCCC[C@H](NC(=O)C1CN(C)C1)c2[nH]c(cn2)c3cc4ccccc4nc3OC	TV1	n-{(1s)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1h-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide
Nc1nn2c(Cc3ccc4OCOc4c3)nc5ccccc5c2n1	TV2	5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine
CCCN1CC[C@@H](COc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1	TV3	[(1'r)-6'-hydroxy-1'-(4-{[(3r)-1-propylpyrrolidin-3-yl]methoxy}phenyl)-1',4'-dihydro-2'h-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)Nc2cnc(N)c(Br)c2	TV4	n-(6-amino-5-bromopyridin-3-yl)-2,6-difluoro-3-[(propylsulfonyl)amino]benzamide
CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C@@]2(OCC4(O)CC4)c5ccc(Cl)cc5	TV5	(3~{r})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[(1-oxidanylcyclopropyl)methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
C[C@H](N)COc1cc(Cl)cc(Cl)c1	TV6	1-[3,5-bis(chloranyl)phenoxy]propan-2-amine
CCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(O)(O)CC)c3[nH]c(cn3)c4cc5ccccc5nc4OC	TV7	(1s)-n-{(1s)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1h-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide
CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H](O)[C@H]3OC	TV8	(2~{r},3~{s},4~{r},5~{r})-2-(hydroxymethyl)-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
C[C@H](NC(=O)C1CC1)c2cccnc2	TV9	n-[(1s)-1-(pyridin-3-yl)ethyl]cyclopropanecarboxamide
CCC[C@H](NC[C@@H](O)[C@@H](N)Cc1sccc1)C(O)=O	TVA	n-[(2r,3s)-3-amino-2-hydroxy-4-(thiophen-2-yl)butyl]-l-norvaline
C[C@@H]1CCc2ccccc2N1[S](=O)(=O)c3ccc(C=O)cc3	TVB	4-[[(2~{r})-2-methyl-3,4-dihydro-2~{h}-quinolin-1-yl]sulfonyl]benzaldehyde
OC(=O)c1cccc(c1)c2ccc3ccccc3c2	TVC	3-naphthalen-2-ylbenzoic acid
CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	TVD	n-acetyl-2-(acetylamino)-2-deoxy-beta-d-glucopyranosylamine
C[C@@H](O)[C@@H](C=O)C1=N[C@H]([C@H](SC2CNC(C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O	TVE	(2~{s},3~{r},4~{r})-3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-5-[(2~{s},3~{r})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{h}-pyrrole-2-carboxylic acid
C[C@@H]1CCN(CCOc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1	TVF	[(1'r)-6'-hydroxy-1'-(4-{2-[(3r)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-1',4'-dihydro-2'h-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
CCCO[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O	TVG	propyl beta-d-galactofuranoside
OCC1(CC1)CO[C@]2(N(Cc3ccc(cc3)[N+]([O-])=O)C(=O)c4cccc(Cl)c24)c5ccc(Cl)cc5	TVH	(3~{r})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
O[C@@H]1CNC[C@H]1n2cc(COc3cncc(Br)c3)nn2	TVI	(3~{r},4~{r})-4-[4-[(5-bromanylpyridin-3-yl)oxymethyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol
Cc1ncc(CO[P](O)(O)=O)c(\C=N\NC(=O)C(N)=O)c1O	TVJ	[6-methyl-4-[(~{e})-(oxamoylhydrazinylidene)methyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C@@]2(OCC4(CO)CC4)c5ccc(Cl)cc5	TVK	(3~{r})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
C[C@@H]1CCCN1CCOc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36	TVL	[(1'r)-6'-hydroxy-1'-(4-{2-[(2r)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-1',4'-dihydro-2'h-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
COc1cccc(CO[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)c1	TVM	3-o-[(3-methoxyphenyl)methyl]-beta-d-galactopyranose
CNC(=O)C[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O	TVN	n-{(2r)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-l-valyl-l-aspartamide
O[C@@H]1CNC[C@H]1N2CCc3ccccc3C2	TVO	(3~{r},4~{r})-4-(3,4-dihydro-1~{h}-isoquinolin-2-yl)pyrrolidin-3-ol
C[C@H]1CCc2ccccc2N1C(C)=O	TVP	(2s)-1-acetyl-2-methyl-1,2,3,4-tetrahydroquinoline
C[S@@](=O)CCCN=C=S	TVQ	1-isothiocyanato-3-methylsulfinyl-propane
C[C@H]1CN(CC(=O)N1)c2ncccc2F	TVR	(6s)-4-(3-fluoropyridin-2-yl)-6-methylpiperazin-2-one
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCC=C	TVS	prop-2-en-1-yl 2-(acetylamino)-2-deoxy-beta-d-glucopyranoside
CNc1nc(Nc2cn(nc2C)C(C)(C)C#N)ncc1C(F)(F)F	TVT	2-methyl-2-(3-methyl-4-{[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1h-pyrazol-1-yl)propanenitrile
COc1ccc(cc1OC)C2=CN(C)C(=O)c3cc(sc23)C(=O)NC4CC[S](=O)(=O)CC4	TVU	n-[1,1-bis(oxidanylidene)thian-4-yl]-7-(3,4-dimethoxyphenyl)-5-methyl-4-oxidanylidene-thieno[3,2-c]pyridine-2-carboxamide
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OCC#C)[C@H]1O	TVV	3-o-prop-2-yn-1-yl-beta-d-galactopyranose
Nc1ncnc2n[nH]cc12	TVW	1h-pyrazolo[3,4-d]pyrimidin-4-amine
CN(C)CCOc1ccc(cc1)[C@H]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25	TVX	[(1'r)-1'-{4-[2-(dimethylamino)ethoxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'h-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
NC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c2ccccc2	TVY	(1s)-2-amino-1-phenylethyl alpha-d-mannopyranoside
NC(=O)c1ccc(cc1)c2cccc(c2)C(O)=O	TVZ	3-(4-aminocarbonylphenyl)benzoic acid
O[C@H]1CNCC[C@@H]1n2cc(nn2)c3ccccn3	TW0	(3~{s},4~{s})-4-(4-pyridin-2-yl-1,2,3-triazol-1-yl)piperidin-3-ol
Cn1c(NCc2ccccc2F)c(C#N)c3c(N)ncnc13	TW2	4-amino-6-{[(2-fluorophenyl)methyl]amino}-7-methyl-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@@H]1O[C@@H]([C@@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	TW3	~{s}-[2-[3-[[(2~{r})-4-[[[(2~{s},3~{s},4~{s},5~{s})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbut-2-enethioate
Fc1cc(ccc1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)c6ccc(Cl)cc6	TW5	(r)-n-(3-(1h-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide
CNCCOc1ccc(cc1)[C@H]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25	TW6	[(1'r)-6'-hydroxy-1'-{4-[2-(methylamino)ethoxy]phenyl}-1',4'-dihydro-2'h-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
OC[C@H]1O[C@H](F)C(F)(F)[C@@H](O)[C@@H]1O	TW7	2-deoxy-2,2-difluoro-alpha-d-arabino-hexopyranosyl fluoride
O=Cc1ccc(cc1)[S](=O)(=O)N2CCNc3ccccc23	TW8	4-(3,4-dihydro-2~{h}-quinoxalin-1-ylsulfonyl)benzaldehyde
OC[C@H]1O[C@@H](O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O	TWA	2,3,4-tri-o-sulfo-beta-d-altropyranose
Cc1cc2OC(=O)C=C(C[P](O)(O)=O)c2cc1C	TWB	[(6,7-dimethyl-2-oxo-2h-1-benzopyran-4-yl)methyl]phosphonic acid
CCN1N=C(CC1=O)C(F)(F)F	TWC	2-ethyl-5-(trifluoromethyl)-2,4-dihydro-3h-pyrazol-3-one
OC[C@@H]1O[C@@H](O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]1O	TWD	2,3-di-o-sulfo-alpha-l-glucopyranose
O=Cc1ccc(cc1)C(=O)N2CCC(CC2)C#N	TWE	1-(4-methanoylphenyl)carbonylpiperidine-4-carbonitrile
CCNCCOc1ccc(cc1)[C@H]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25	TWF	[(1'r)-1'-{4-[2-(ethylamino)ethoxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'h-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
O[C@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@@H]1O	TWG	6-thio-alpha-d-mannopyranose
C[C@@H]1CCCN1c2n(C)c3ncnc(N)c3c2C#N	TWH	4-amino-7-methyl-6-[(2r)-2-methylpyrrolidin-1-yl]-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CN1C(=O)C2=C(N[C@@H](C3CC3)C(F)(F)CO2)c4cc(Nc5ccnc(F)c5Cl)ccc14	TWI	(2~{s})-10-[(3-chloranyl-2-fluoranyl-pyridin-4-yl)amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{h}-[1,4]oxazepino[2,3-c]quinolin-6-one
OC[C@H]1O[C@@H](S)[C@@H](O)[C@@H](O)[C@H]1O	TWJ	1-thio-beta-d-talopyranose
Cn1c2ncnc(N)c2c(C#N)c1c3cccc(F)c3F	TWK	4-amino-6-(2,3-difluorophenyl)-7-methyl-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CCOC(=O)[C@@H]1CCc2[nH]ncc2C1	TWL	ethyl (5r)-4,5,6,7-tetrahydro-1h-indazole-5-carboxylate
CN(C)Cc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13	TWM	4-({3-[(dimethylamino)methyl]-1h-indol-1-yl}methyl)-n-hydroxybenzamide
CCCCCCCCCCCC(=O)OCC[C@H](C)[C@@H]1OC[C@H](C)[C@@H]1C	TWN	(3s)-3-[(2s,3s,4r)-3,4-dimethyltetrahydrofuran-2-yl]butyl laurate
COc1ccc(cc1OC)C(O)=O	TWO	3,4-dimethoxybenzoic acid
ONC(=O)c1ccc(Cn2ccc3ccccc23)cc1	TWP	n-hydroxy-4-[(1h-indol-1-yl)methyl]benzamide
CO[C@H]1CCCN(C1)c2cc(C=O)ccc2[N+]([O-])=O	TWQ	3-[(3s)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde
CN(C)C(=O)COc1ccc(N)c(F)c1	TWR	2-(4-amino-3-fluorophenoxy)-n,n-dimethylacetamide
OCCc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13	TWS	n-hydroxy-4-{[3-(2-hydroxyethyl)-1h-indol-1-yl]methyl}benzamide
CCCCCCCCCCCCCCCCCCCCCC	TWT	docosane
C[C@H]1C[C@H](CCO1)N2C(=N)N[C@@](C)(CC2=O)c3cccc(Nc4cnc(nc4)C5CC5)c3Cl	TWU	(2e,6s)-6-{2-chloro-3-[(2-cyclopropylpyrimidin-5-yl)amino]phenyl}-2-imino-6-methyl-3-[(2s,4s)-2-methyloxan-4-yl]-1,3-diazinan-4-one
CN(C)CCc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13	TWV	4-({3-[2-(dimethylamino)ethyl]-1h-indol-1-yl}methyl)-n-hydroxybenzamide
CCOC(=O)[C@]1(CS)N[C@@H](CS1)C(O)=O	TWW	(2~{s},4~{r})-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
Nc1ccc(OCc2cn(nn2)[C@@H]3CNC[C@H]3O)cc1	TWX	(3~{r},4~{r})-4-[4-[(4-azanylphenoxy)methyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol
O[C@@H]1OC[C@@H](S)[C@H](O)[C@H]1O	TWY	4-thio-beta-d-xylopyranose
OC(=O)Cn1cc(CCO[P](O)(=O)Oc2c3[C@H]4C[C@H](c5cc6[C@@H]7C[C@@H](c8ccccc78)c6cc45)c3c(O[P](O)(O)=O)c9[C@H]%10C[C@H](c%11cc%12[C@@H]%13C[C@@H](c%14ccccc%13%14)c%12cc%10%11)c29)nn1	TWZ	2-[4-[2-[hydroxy-[[(1r,5s,9s,16r,20r,24s,28s,35r)-22-phosphonooxy-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl]oxy]phosphoryl]oxyethyl]triazol-1-yl]acetic acid
OC(=O)c1cscc1	TX0	thiophene-3-carboxylic acid
[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3Cl	TX1	2,4-dibromo-6-({[(2-nitrophenyl)carbonyl]amino}methyl)phenyl 2-chlorobenzoate
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)NCCS)O2)C(=O)NC1=O	TX2	5'-o-{(r)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine
Cc1ccccc1C(=O)Oc2c(Br)cc(Br)cc2CNC(=O)c3ccccc3Cl	TX3	2,4-dibromo-6-({[(2-chlorophenyl)carbonyl]amino}methyl)phenyl 2-methylbenzoate
ON[C@@H](O)[C@H](O)[C@@H](O)CO[P](O)(O)=O	TX4	l-threonohydroxamate 4-phosphate
C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]2C(/CCC[C@]12C)=C/[CH]=[C@@]3C[C@@H](O)[CH2][C@H](O)C3	TX5	(1r,3r)-5-((z)-2-((1r,7as)-hexahydro-1-((s)-6-hydroxy-6-methylhept-4-yn-2-yl)-7a-methyl-1h-inden-4(7ah)-ylidene)ethylidene)cyclohexane-1,3-diol
COc1nc(C)nc2c1CC[C@H]3[C@H](C)C(=C(C[C@]23C)C#N)O	TX6	(6as,7s,10as)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccc(Br)cc3	TX7	2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-bromobenzoate
CCCCCN1CC[C@H](COc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1	TX9	[(1'r)-6'-hydroxy-1'-(4-{[(3s)-1-pentylpyrrolidin-3-yl]methoxy}phenyl)-1',4'-dihydro-2'h-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
C[C@@H](O)[C@H](NC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O	TXA	threonylcarbamoyladenylate
O[C@H]1OC[C@@H](S)[C@H](O)[C@H]1O	TXB	4-deoxy-4-thio-alpha-d-xylopyranose
CC(C)[C@H](N)C(=O)OCCOCn1cnc2C(=O)NC(=Nc12)N	TXC	2-[(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)methoxy]ethyl l-valinate
NC(=O)[C@H]1CN(CC=C1)[C@@H]2O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	TXD	1,4,5,6-tetrahydronicotinamide adenine dinucleotide
NC(=O)[C@@H]1CC=CN(C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	TXE	[[(2r,3s,4r,5r)-5-[(3r)-3-aminocarbonyl-3,4-dihydro-2h-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-ph osphoryl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate
CN(C)CCOc1ccc(cc1)C(=C(CCCO)\c2ccccc2)/c3ccc(O)cc3	TXF	(z)-4-(1-{4-[2-(dimethylamino)ethoxy]phenyl}-5-hydroxy-2-phenylpent-1-enyl)phenol
OC(O)(CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc4ccccc4)NC1=O)[C@@H]5CO5	TXG	(3s,6s,9s,15ar)-6,9-dibenzyl-3-{6,6-dihydroxy-6-[(2s)-oxiran-2-yl]hexyl}octahydro-2h-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3h,12h)-tetrone
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC=O	TXH	~{tert}-butyl ~{n}-[(2~{s})-3-(1~{h}-indol-3-yl)-1-(2-methanoylhydrazinyl)-1-oxidanylidene-propan-2-yl]carbamate
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)CCl	TXI	(2r)-n-(4-chloro-3-oxobutyl)-2,4-dihydroxy-3,3-dimethylbutanamide
NC1=NC(=O)N(C[C@@H](CO)OC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C=C1	TXJ	[(2s)-1-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-propan-2-yl]oxymethyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphinic acid
CCCN1CC[C@@H](CCc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1	TXK	[(1'r)-6'-hydroxy-1'-(4-{2-[(3r)-1-propylpyrrolidin-3-yl]ethyl}phenyl)-1',4'-dihydro-2'h-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C	TXL	taxotere
CC(C)[C@H](C(O)=O)c1c(oc2ccc(C)cc12)C#Cc3sccc3	TXM	(2s)-3-methyl-2-{5-methyl-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}butanoic acid
CO[C@@H]1[C@H](O[P](O)(=O)OC[C@H]2CN(C[C@@H]2O[P](O)(=O)OC[C@H]3O[C@H]([C@H](OC)[C@@H]3O[P](O)(=O)OCCCO)n4cnc5C(=O)N=C(N)Nc45)Cc6c[nH]c7c(N)ncnc67)[C@@H](CO)O[C@H]1N8CN=C9C(=O)N=C(N)N=C89	TXN	(2r,3r,4r,5r)-5-(2-amino-6-oxo-3,6-dihydro-9h-purin-9-yl)-2-({[(s)-({(3r,4r)-4-({[(s)-{[(2r,3r,4r,5r)-5-(2-amino-6-oxo-6,8-dihydro-9h-purin-9-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-yl]oxy}(hydroxy)phosphoryl]oxy}methyl)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]pyrrolidin-3-yl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-methoxytetrahydrofuran-3-yl 3-hydroxypropyl hydrogen (s)-phosphate
OC(=O)c1cc(Oc2ccccc2)c(OCC(F)(F)F)nc1C(F)(F)F	TXO	5-phenoxy-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
NC(=O)[C@@H]1CN(CC=C1)[C@@H]2O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	TXP	1,4,5,6-tetrahydronicotinamide adenine dinucleotide phosphate
Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O	TXQ	1,2,5,8-tetrahydroxyanthracene-9,10-dione
OC(=O)c1oc(cc1)c2cccc(c2)C(O)=O	TXR	5-(3-carboxyphenyl)furan-2-carboxylic acid
CC1=CN([C@@H]2C[C@@H](O)[C@H](CN3CCCC3)O2)C(=O)NC1=O	TXS	1-(2,5-dideoxy-5-pyrrolidin-1-yl-beta-l-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1h,3h)-dione
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@H](O)[C@H](O)[C@@H]1N[C@H]5C[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O	TXT	4,6-dideoxy-4-{[(1s,2r,3r,4s,5s)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-d-allopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranose
CN1CCC=C1c2cccnc2	TXU	n-methylmyosmine
CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(F)c(c2F)C(=O)c3c[nH]c4ncc(Cl)cc34	TXV	~{n}-[3-[(5-chloranyl-1~{h}-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-bis(fluoranyl)phenyl]-3-(2-cyanopropan-2-yl)benzamide
CCCc1cc2NC(=O)C=Cc2c(C)n1	TXW	5-methyl-7-propyl-1,6-naphthyridin-2(1h)-one
N[C@@H](CC1=CC=C(O)[C@@H](O)C1)C(O)=O	TXY	3-[(5s)-4,5-dihydroxycyclohexa-1,3-dien-1-yl]-l-alanine
C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCS)C(O)=O	TXZ	o-phosphono-n-(6-sulfanylhexanoyl)-l-threonine
CC(C)(C)Oc1ccc(C[C@H](N)C(=O)CO)cc1	TY0	(3s)-3-amino-4-(4-tert-butoxyphenyl)-1-hydroxybutan-2-one
CC(C)(C)Oc1ccc(C[C@H](N)C(O)=O)cc1	TY1	o-tert-butyl-l-tyrosine
N[C@@H](Cc1ccc(O)c(N)c1)C(O)=O	TY2	3-amino-l-tyrosine
N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O	TY3	3-hydroxy-l-tyrosine
Cc1cc(Br)cc(CNC(=O)c2ccccc2Cl)c1OC(=O)c3ccc(Cl)cc3Cl	TY4	4-bromo-2-({[(2-chlorophenyl)carbonyl]amino}methyl)-6-methylphenyl 2,4-dichlorobenzoate
N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O	TY5	o-benzyl-l-tyrosine
NNNC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	TY6	(2~{s},3~{r},4~{s},5~{s},6~{s})-6-[(2-azanylhydrazinyl)methyl]oxane-2,3,4,5-tetrol
N[C@@H](Cc1cc(O)c(OO)cc1OO)C(O)=O	TY8	2,4-bis(hydroperoxy)-5-hydroxy-l-phenylalanine
N[C@@H](Cc1cc(O)c(OO)c(OO)c1)C(O)=O	TY9	3,4-bis(hydroperoxy)-5-hydroxy-l-phenylalanine
N[C@H](CO[P]([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)Cc4ccc(O)cc4	TYA	phosphoric acid 2-amino-3-(4-hydroxy-phenyl)-propyl ester adenosin-5'yl ester
N[C@@H](Cc1ccc(O)cc1)C=O	TYB	tyrosinal
N[C@@H](Cc1ccc(O)cc1)C(N)=O	TYC	l-tyrosinamide
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O	TYD	thymidine-5'-diphosphate
N[C@H](CO)Cc1ccc(O)cc1	TYE	4-[(2s)-2-amino-3-hydroxypropyl]phenol
O[C@@H](Cc1ccc(O)cc1)C(O)=O	TYF	(2s)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
Cc1cccc2C(=O)NC(=Nc12)CSc3ccncc3	TYG	8-methyl-2-{[(pyridin-4-yl)sulfanyl]methyl}quinazolin-4(3h)-one
N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O	TYI	3,5-diiodotyrosine
CN[C@@H](Cc1cc(O)c(O)cc1O)C(O)=O	TYJ	2,5-dihydroxy-n-methyl-l-tyrosine
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)C	TYK	tylosin
CC(=O)Nc1ccc(O)cc1	TYL	n-(4-hydroxyphenyl)acetamide (tylenol)
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45	TYM	tryptophanyl-5'amp
N[C@@H](Cc1ccc(Oc2ccc(N)c3NONc23)cc1)C(O)=O	TYN	aminobenzofurazan-o-tyrosine
N[C@@H](CC(/C=C/O)=C/C=C/OO)C(O)=O	TYO	(4z,6e)-2-amino-7-hydroperoxy-4-[(e)-2-hydroxyvinyl]hepta-4,6-dienoic acid
Oc1ccc(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)cc1	TYP	cyclo-(l-tyrosine-l-proline) inhibitor
N[C@@H](Cc1cc(N)c(O)cc1O)C(O)=O	TYQ	3-amino-6-hydroxy-tyrosine
N[C@@H](Cc1ccc(O)cc1)C(O)=O	TYR	tyrosine
[NH-][C@@H](Cc1ccc(O)cc1)C([O-])=O	TYR_LEO2	l-tyrosine c-terminal deprotonated fragment
[NH-][C@@H](Cc1ccc(O)cc1)C(O)=O	TYR_LEO2H	l-tyrosine c-terminal protonated fragment
[NH-][C@@H](Cc1ccc([O-])cc1)C(O)=O	TYR_LEO2H_DHH	l-tyrosine-c-terminal protonated fragment/with side chain deprotonated oh
[NH-][C@@H](Cc1ccc([O-])cc1)C([O-])=O	TYR_LEO2_DHH	l-tyrosine-c-terminal deprotonated fragment/with side chain deprotonated oh
N[C@@H](Cc1ccc(O)cc1)C(O)=O	TYR_LFOH	l-tyrosine free neutral
N[C@@H](Cc1ccc([O-])cc1)C(O)=O	TYR_LFOH_DHH	l-tyrosine-free neutral/with side chain deprotonated oh
[NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O	TYR_LFZW	l-tyrosine free zwitterion
[NH3+][C@@H](Cc1ccc([O-])cc1)C([O-])=O	TYR_LFZW_DHH	l-tyrosine-free zwitterion/with side chain deprotonated oh
[NH-][C@@H](Cc1ccc(O)cc1)[C-]=O	TYR_LL	l-tyrosine-linking embedded fragment
[NH-][C@@H](Cc1ccc([O-])cc1)[C-]=O	TYR_LL_DHH	l-tyrosine-linking embedded fragment/with side chain deprotonated oh
[NH3+][C@@H](Cc1ccc(O)cc1)[C-]=O	TYR_LSN3	l-tyrosine n-terminal protonated fragment
[NH3+][C@@H](Cc1ccc([O-])cc1)[C-]=O	TYR_LSN3_DHH	l-tyrosine-n-terminal protonated fragment/with side chain deprotonated oh
N[C@@H](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O	TYS	o-sulfo-l-tyrosine
NC(CC1CC(=NC2CC2c3ccccc3)C(=CC1=O)O)C(O)=O	TYT	tyrosine derivative
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2CC[C@@H](O)NC2=O	TYU	tetrahydrouridine
C[C@H]1O[C@H](O)[C@@H](O)C[C@@H]1O	TYV	alpha-d-tyvelopyranose
N[C@@H](Cc1ccc(O)cc1)C(O)O	TYW	(2s)-2-amino-3-(4-hydroxyphenyl)propane-1,1-diol
N[C@@H](CSCC(=O)Nc1ccccc1)C(O)=O	TYX	s-(2-anilino-2-oxoethyl)-l-cysteine
N[C@@H](CC1=CC(=N)C(=CC1=O)O)C(O)=O	TYY	3-(4-hydroxy-3-imino-6-oxo-cyclohexa-1,4-dienyl)-alanine
CC(=O)Nc1ccc(cc1)C(O)=O	TYZ	para acetamido benzoic acid
COc1cc(OC)cc(c1)C#Cc2nn([C@H]3CCN(C3)C(=O)C=C)c4ncnc(N)c24	TZ0	1-[(3s)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1h-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one
Clc1ccc2c(Sc3sc(NC(=O)c4sccc4)nn3)ccnc2c1	TZ1	n-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}thiophene-2-carboxamide
[N-]=[N+]=NCCNc1c2CCCCc2nc3ccccc13	TZ2	~{n}-(2-azidoethyl)-1,2,3,4-tetrahydroacridin-9-amine
CCCN1CC[C@H](CSc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1	TZ3	{(1'r)-6'-hydroxy-1'-[4-({[(3s)-1-propylpyrrolidin-3-yl]methyl}sulfanyl)phenyl]-1',4'-dihydro-2'h-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl}(phenyl)methanone
Nc1ccc2c3ccc(N)cc3[n+](CCCCCCc4cn(CCNc5c6CCCCc6nc7ccccc57)nn4)c(c8ccccc8)c2c1	TZ4	3,8-diamino-6-phenyl-5-[6-[1-[2-[(1,2,3,4-tetrahydro-9-acridinyl)amino]ethyl]-1h-1,2,3-triazol-4-yl]hexyl]-phenanthridinium
Nc1ccc2c3ccc(N)cc3[n+](CCCCCCc4cnnn4CCNc5c6CCCCc6nc7ccccc57)c(c8ccccc8)c2c1	TZ5	3,8-diamino-6-phenyl-5-[6-[1-[2-[(1,2,3,4-tetrahydro-9-acridinyl)amino]ethyl]-1h-1,2,3-triazol-5-yl]hexyl]-phenanthridinium
CC1O[Ru]23OC(C)O[Ru]2(O1)N(CN3c4ccc(F)cc4)c5ccc(F)cc5	TZ6	9,11-bis(4-fluorophenyl)-3,7-dimethyl-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane
Cc1cccc2C(=O)NC(=Nc12)CS[C@H]3CC[C@H](O)CC3	TZ7	2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}-8-methylquinazolin-4(3h)-one
CCCCCCNC(=S)SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O	TZ8	(2~{r})-2-azanyl-5-[[(2~{r})-3-(hexylcarbamothioylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
Fc1cc(F)c2OCC=Cc2c1	TZ9	6,8-bis(fluoranyl)chromene
N[C@@H](CC[C@H]1C=C[C@H](N)C=C1)C(O)=O	TZA	trans-amiclenomycin
C\C=C(/N)C1=N[C@H](CS1)C(O)=O	TZB	(4s)-2-[(1e)-1-aminoprop-1-enyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
NC(=[NH2+])n1cncn1	TZC	1,2,4-triazole-carboxamidine
Cc1ncc(CN2C(=C(CCO[P@](O)(=O)O[P](O)(O)=O)SC2=O)C)c(N)n1	TZD	2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2-oxo-2,3-dihydro-1,3-thiazol-5-yl}ethyl trihydrogen diphosphate
Cc1ncsc1CCO	TZE	2-(4-methyl-thiazol-5-yl)-ethanol
Oc1ccc(cc1)n2cncn2	TZF	4-(1h-1,2,4-triazol-1-yl)phenol
N[C@@H](Cc1cc(Cl)c(cc1CCC(O)=O)[N+]([O-])=O)C(O)=O	TZG	(s)-2-amino-3-(2-(2-carboxyethyl)-5-chloro-4-nitrophenyl)propionic acid
Cc1ccc(c(OC(=O)C2CCC2)c1)[N+]([O-])=O	TZH	5-methyl-2-nitrophenyl cyclobutanecarboxylate
Oc1ccc2[C@H](N(C(=O)c3ccccc3)C4(CC4)Cc2c1)c5ccc(OC[C@@H]6CCN(CCCF)C6)cc5	TZI	[(1'r)-1'-(4-{[(3r)-1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'h-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Clc1sc(Cl)c(c1)[S](=O)(=O)Nc2cccc3nsnc23	TZJ	n-(2,1,3-benzothiadiazol-4-yl)-2,5-dichlorothiophene-3-sulfonamide
Cc1ccc(cc1)[S](=O)(=O)N2CCOCC2	TZK	4-(4-methylphenyl)sulfonylmorpholine
CC[C@@H](C)c1sccn1	TZL	2-(sec-butyl)thiazole
Nc1cccc(Cn2cncn2)c1	TZM	3-(1h-1,2,4-triazol-1-ylmethyl)aniline
COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)[C@H]4CCCO4	TZN	[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl][(2r)-tetrahydrofuran-2-yl]methanone
OC(=O)c1cscn1	TZO	1,3-thiazole-4-carboxylic acid
Cc1ncsc1CCO[P](O)(O)=O	TZP	4-methyl-5-hydroxyethylthiazole phosphate
OC(=O)c1oc(COc2ccc(F)c(Cl)c2)cc1	TZQ	5-[(3-chloranyl-4-fluoranyl-phenoxy)methyl]furan-2-carboxylic acid
CC(=O)N1C[C@H](CO)[C@@H](C1)c2ccccc2	TZR	1-[(3r,4r)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethan-1-one
COC1=C(Cc2c(C1)ncnc2N3CCC(CC3)CN[S](N)(=O)=O)OC	TZS	n-{[1-(6,7-dimethoxy-5,8-dihydroquinazolin-4-yl)piperidin-4-yl]methyl}sulfuric diamide
CC[C@@H](C)[C@@H]([C@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@H](C)C(=O)NCCc2ccccc2)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C	TZT	soblidotin
CC1=C[C@H](OC[C@H]2[C@H]3Cc4ccccc4[C@H]3OC2=O)OC1=O	TZU	(3r,3ar,8bs)-3-({[(2r)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methyl)-3,3a,4,8b-tetrahydro-2h-indeno[1,2-b]furan-2-one
COc1ccc2c(Oc3ccc(N[S](N)(=O)=O)cc3)ccnc2c1	TZV	n-{4-[(7-methoxyquinolin-4-yl)oxy]phenyl}sulfuric diamide
OC1CCN(CC1)c2cc(C=O)ccc2[N+]([O-])=O	TZW	3-(4-hydroxypiperidin-1-yl)-4-nitrobenzaldehyde
COc1cc(cc(OC)c1OC)c2cncc3c2CCOc4cc(ccc34)N5CCNCC5	TZX	9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzoxepino[5,4-c]pyridine
CC(C)c1nnc2ccc(cn12)c3ocnc3c4ccc(F)cc4	TZY	6-[4-(4-fluorophenyl)-1,3-oxazol-5-yl]-3-isopropyl[1,2,4]triazolo[4,3-a]pyridine
CO[P](=O)(OC)OC	TZZ	trimethyl phosphate
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O	U	uridine-5'-monophosphate
COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OCc4ccc(cc4)[N+]([O-])=O)c3)CC2	U00	3-(4-{3-[(3,4,5-trimethoxybenzoyl)oxy]propyl}-1,4-diazepan-1-yl)propyl 3,4-dimethoxy-5-[(4-nitrophenyl)methoxy]benzoate
CC(C)[C@@H](c1ccc(Br)cc1)C2=C(O)c3ccccc3OC2=O	U01	3-[1-(4-bromo-phenyl)-2-methyl-propyl]-4-hydroxy-chromen-2-one
CC[C@H](Cc1ccccc1)C2=CC(=C([C@@H](C3C=C3)c4cccc(NC(=O)CCNC(=O)OC(C)(C)C)c4)C(=O)O2)O	U02	[2-(3-{[6-(1-benzyl-propyl)-4-hydroxy-2-oxo-2h-pyran-3-yl]-cyclopropyl-methyl}-phenylcarbamoyl)-ethyl]-carbamic acid tert-butyl ester
CC[C@@H](c1ccccc1)C2=C(O)c3ccc(OC)cc3OC2=O	U03	4-hydroxy-7-methoxy-3-(1-phenyl-propyl)-chromen-2-one
CC[C@@H](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)C2=C(O)c3ccccc3OC2=O	U04	({3-[1-(4-hydroxy-2-oxo-2h-chromen-3-yl)-propyl]-phenylcarbamoyl}-methyl)-carbamic acid tert-butyl ester
CCN1c2cc(ccc2N(C)C(=O)c3cccnc13)[N+]([O-])=O	U05	6,11-dihydro-11-ethyl-6-methyl-9-nitro-5h-pyrido[2,3-b][1,5]benzodiazepin-5-one
CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccc(cc3)C(O)=O	U06	4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid
O[C@@H]1C(=C(c2ccccc2)C(=O)C(=C1c3ccccc3)O)O	U07	(2~5~s)-2~3~,2~5~,2~6~-trihydroxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~(2~5~h)-one
Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO)[C@@H](O)[C@H]3O)C#N	U08	(2~{r},3~{r},4~{s},5~{r})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile
N[S](=O)(=O)c1ccc(CCNC(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2)cc1	U0A	11-oxo-n-[2-(4-sulfamoylphenyl)ethyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
COc1cc(cc(OC)c1OC)c2cncc3c2CN(C)Cc4cc(ccc34)N5CCNCC5	U0C	6-methyl-9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydropyrido[4,3-d][2]benzazepine
CN(C)CCN1CCC(CC1)n2cnc(c3ccc(cc3)C(F)(F)F)c2c4ccnc(Nc5cc(C)cc(C)c5)n4	U0D	4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1h-imidazol-5-yl)-n-(3,5-dimethylphenyl)pyrimidin-2-amine
CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O	U0E	n-[[1-[n-acetamidyl]-[1-cyclohexylmethyl-2-hydroxy-4-isopropyl]-but-4-yl]-carbonyl]-glutaminyl-arginyl-amide
COc1cc(C#N)c(OC)cc1CCNCc2ccccc2O	U0G	4-(2-{[(2-hydroxyphenyl)methyl]amino}ethyl)-2,5-dimethoxybenzonitrile
COc1cccc(C(=O)NN(C(=O)c2cccnc2OC)C(C)(C)C)c1C	U0H	~{n}-~{tert}-butyl-2-methoxy-~{n}'-(3-methoxy-2-methyl-phenyl)carbonyl-pyridine-3-carbohydrazide
COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)ccc1O	U0I	5-hydroxy-n-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide
CN1CN(Cc2c3ccccc3cc4ccccc24)C=C1.Cl[Ru]Cl	U0J	{(2r)-1-[(anthracen-9-yl)methyl]-3-methyl-2,3-dihydro-1h-imidazol-2-yl}(dichloro)ruthenium
C[C@@H]1CCCN1c2n(C)c3nc(Nc4cnn([C@@H]5CCOC5)c4C)nc(N)c3c2C#N	U0K	4-amino-7-methyl-2-({5-methyl-1-[(3r)-oxolan-3-yl]-1h-pyrazol-4-yl}amino)-6-[(2r)-2-methylpyrrolidin-1-yl]-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CC(C)(Oc1ccc(Cl)c(F)c1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N	U0L	~{n}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-chloranyl-3-fluoranyl-phenoxy)-2-methyl-propanamide
Cc1sc(CN2CCC=C(F)C2)nn1	U0M	5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine
C[C@@H]1CCCN1c2n(C)c3nc(Nc4cn(C)nc4C)nc(N)c3c2C#N	U0N	4-amino-2-[(1,3-dimethyl-1h-pyrazol-4-yl)amino]-7-methyl-6-[(2r)-2-methylpyrrolidin-1-yl]-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Ic1[nH]cnc1	U0O	5-iodo-1h-imidazole
CN(Cc1cc(C)on1)C(=O)NC2CC2	U0P	n'-cyclopropyl-n-methyl-n-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
C[C@@H]1CCCN1c2n(C)c3nc(Nc4cnn(C)c4)nc(N)c3c2C#N	U0Q	4-amino-7-methyl-2-[(1-methyl-1h-pyrazol-4-yl)amino]-6-[(2r)-2-methylpyrrolidin-1-yl]-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Clc1ccc(Br)cc1COc2cc(Br)cnc2C=O	U0R	5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde
C1C[C@]2(CCN(C2)c3cnccn3)CO1	U0S	(5s)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane
C[C@@H]1CCCN1c2n(C)c3nc(Nc4cnn([C@H]5CCOC5)c4C)nc(N)c3c2C#N	U0T	4-amino-7-methyl-2-({5-methyl-1-[(3s)-oxolan-3-yl]-1h-pyrazol-4-yl}amino)-6-[(2r)-2-methylpyrrolidin-1-yl]-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2ccccc2	U0U	[2-[2-[[2,2-bis(fluoranyl)-2-phenyl-ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid
Fc1ccccc1C(=O)NCCc2ccncc2	U0V	2-fluoro-n-[2-(pyridin-4-yl)ethyl]benzamide
OC(=O)c1oc(COc2ccc3CCCc3c2)cc1	U0W	5-[(2,3-dihydro-1h-inden-5-yloxy)methyl]-2-furoic acid
O[C@@H]1[C@H](O)[C@@H](CF)O[C@H](O[C@H]2O[C@H](CF)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	U0X	(2~{s},3~{s},4~{r},5~{s},6~{r})-2-(fluoranylmethyl)-6-[(2~{r},3~{r},4~{s},5~{s},6~{s})-6-(fluoranylmethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxane-3,4,5-triol
CC(=O)N1CCN(CC1)C(=O)c2ccc(C)cc2	U0Y	1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one
N=C1Sc2cccc3CCCN1c23	U0Z	5,6-dihydro-2-imino-2h,4h-thiazolo(5,4,3-ij)quinoline
[U]	U1	uranium atom
COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C	U10	ubiquinone-10
COC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)c1ccc(cc1)C(F)(F)F	U11	methyl n-{(2s,3r)-3-amino-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoyl}alanylglycinate
NC1=C(N=Nc2cccc(c2)C(F)(F)F)C(=N)N=N1	U12	5-imino-4-(3-trifluoromethyl-phenylazo)-5h-pyrazol-3-ylamine
NC1=C(N=Nc2ccc(F)cc2)C(=N)N=N1	U13	4-(4-fluoro-phenylazo)-5-imino-5h-pyrazol-3-ylamine
NC1=C(N=Nc2cccc(c2)C(O)=O)C(=N)N=N1	U14	3-(5-amino-3-imino-3h-pyrazol-4-ylazo)-benzoic acid
COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)c1ccc(C)cc1	U15	methyl n-[(2s,3r)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoyl]-d-alanyl-d-leucinate
COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)c1ccc(cc1)C(C)C	U16	methyl n-[(2s,3r)-3-amino-2-hydroxy-3-(4-isopropylphenyl)propanoyl]-d-alanyl-d-leucinate
CCCC[C@@H](N)[C@H](O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)OC	U17	methyl n-[(2s,3r)-3-amino-2-hydroxyheptanoyl]-l-seryl-l-leucinate
CC1=Nc2ccc3ccc(CNc4ccc5c(CN([C@@H](CCC(O)=O)C(O)=O)C5=O)c4)cc3c2C(=O)N1	U18	(s)-2-(5-(((1,2-dihydro-3-methyl-1-oxobenzo(f)quinazolin-9-yl)methyl)amino)1-oxo-2-isoindolinyl)glutaric acid
NC1=C(N=Nc2ccccc2C(F)(F)F)C(=N)N=N1	U19	5-imino-4-(2-trifluoromethyl-phenylazo)-5h-pyrazol-3-ylamine
CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C)cc2	U1A	1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
O[C@H]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O	U1B	4-nitro-3-[(3s)-3-oxidanylpiperidin-1-yl]benzaldehyde
[O-][N+](=O)c1ccc(cc1)c2oc(cc2)\C=N/N3CC(=O)NC3=O	U1C	dantrolene
CC(=O)NNC(=O)c1sc2CCCCc2c1	U1D	n'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CN(C)c1cccc2cccc(N(C)C)c12	U1E	~{n}1,~{n}1,~{n}8,~{n}8-tetramethylnaphthalene-1,8-diamine
COc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2cc(C)cc(C)c2	U1F	(3,5-dimethylphenyl)(4-hydroxy-3-methoxy-5-nitrophenyl)methanone
CC(=O)N1CCN(CC1)C(=O)c2occc2	U1G	1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one
NCc1ccc(cc1)C(F)(F)F	U1H	[4-(trifluoromethyl)phenyl]methanamine
COC(=O)[C@]1(CCNC1)c2ccc(C)cc2	U1I	methyl (3r)-3-(4-methylphenyl)pyrrolidine-3-carboxylate
Cc1ccc(COc2cc(Br)cnc2C=O)cc1[N+]([O-])=O	U1J	5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
CC(C)(C)c1snc([O-])c1C[C@H]([NH3+])C(O)=O	U1K	(s)-2-amino-3-(3-hydroxy-5-tert-butylisothiazol-4-yl) proprionic acid
C[C@H](Nc1nc(nc2ccccc12)C(=O)NCC=C)C(=O)NO	U1L	4-[[(2~{s})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-~{n}-prop-2-enyl-quinazoline-2-carboxamide
CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C)cc2C	U1M	1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
C[C@H](CCc1ccc(cc1)C(N)=O)NCC(=O)c2ccc(F)cc2	U1N	4-[(3r)-3-{[2-(4-fluorophenyl)-2-oxoethyl]amino}butyl]benzamide
CC(=O)Nc1ccc2Sc3ccccc3C(=O)c2c1	U1O	n-(9-oxidanylidenethioxanthen-2-yl)ethanamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)NC(=O)C=C2C=N	U1P	6-[(e)-iminomethyl]uridine 5'-phosphate
Nc1ccc(F)cn1	U1Q	5-fluoranylpyridin-2-amine
Brc1cnc(C=O)c(OCc2ccc3ccccc3c2)c1	U1R	5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde
CCOC(=O)[C@H]1CCN(CC1)C[C@@H]2O[C@H]([C@H](O)[C@H]2O)N3C=CC(=O)NC3=O	U1S	1-{5-deoxy-5-[4-(ethoxycarbonyl)piperidin-1-yl]-alpha-l-arabinofuranosyl}pyrimidine-2,4(1h,3h)-dione
Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCCC4)cc3	U1T	5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2h)-one
COc1ccc(Nc2ncnc3n(ccc23)c4ccc(C)c(C)c4)cc1Cl	U1U	~{n}-(3-chloranyl-4-methoxy-phenyl)-7-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
Cc1cc(F)ccc1C[S](N)(=O)=O	U1V	1-(4-fluoro-2-methylphenyl)methanesulfonamide
CCN1C(=N)N2CCCc3cccc1c23	U1W	3-ethyl-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-imine
O=C(Nc1ccccc1)N2CCCC2	U1X	n-phenylpyrrolidine-1-carboxamide
CO[C@@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@H]1O	U1Y	methyl 6-thio-beta-d-glucopyranoside
Cn1cc(CCn2cnc(c3cnn(C)c3)c2c4ccc(cc4)C#N)cn1	U1Z	4-[5-(1-methylpyrazol-4-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]benzenecarbonitrile
CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O	U20	uridine-5'-diphosphate-3-o-(r-3-hydroxymyristoyl)-n-acetyl-d-glucosamine
CCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O	U21	uridine-5'-diphosphate-3-o-(r-3-hydroxydecanoyl)-n-acetyl-d-glucosamine
CCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O	U22	uridine-5'-diphosphate-3-n-(r-3-hydroxylauroyl)-n-acetyl-d-glucosamine
O[P](O)(=O)OC[C@H]1O[C@H]([C@@H]2O[P](O)(=O)O[C@H]12)N3C=CC(=O)NC3=O	U23	uridine-5'-monophosphate-2',3'-cyclic phosphate
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O	U25	uridine-5'-monophosphate
Fc1ccc(CN2CC(=O)N(C2=O)c3cncc4ccccc34)cc1	U26	(3p)-1-[(4-fluorophenyl)methyl]-3-(isoquinolin-4-yl)imidazolidine-2,4-dione
O=C(Cc1ccccc1)Nc2sc(O[C@@H]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2	U27	2-phenyl-n-{5-[(3r)-3-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
CCC1(CCN(CC1)Cc2cccc(Cl)c2)C(=O)/C=C(O)/C(=O)OC	U28	methyl (z)-4-(1-(3-chlorobenzyl)-4-ethylpiperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
COC(=O)[C@@H]1CC[C@H](C)N1C(C)=O	U29	methyl (5s)-1-acetyl-5-methyl-l-prolinate
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1S	U2A	methyl 2-thio-beta-d-glucopyranoside
O=C1N[C@@]2(CCc3ccccc23)C(=O)N1c4cncc5ccccc45	U2B	(1p,1'r)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione
C[C@H](Cc1nc(NCc2occc2)nc3ccc(Cl)cc13)C(=O)NO	U2C	(2~{r})-3-[6-chloranyl-2-(furan-2-ylmethylamino)quinazolin-4-yl]-2-methyl-~{n}-oxidanyl-propanamide
CCCCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	U2D	6-o-decanoyl-alpha-d-glucopyranose
CCOc1ccc(cc1NC(=O)c2ccc(OCCN3CCNCC3)c(c2)C(=O)OC)C(C)=O	U2E	methyl 5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate
OC[C@H]1O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](F)[C@@H](O)[C@@H]1O	U2F	uridine-5'-diphosphate-2-deoxy-2-fluoro-alpha-d-glucose
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4N5C=CC(=O)NC5=O)[C@@H](O)[C@H]3O	U2G	uridylyl-2'-5'-phospho-guanosine
CCCN(C)Cc1c[nH]c2ccc(OCc3ccccc3)cc12	U2H	~{n}-methyl-~{n}-[(5-phenylmethoxy-1~{h}-indol-3-yl)methyl]propan-1-amine
C[C@H]1CN(Cc2ccccc2O1)C(=O)Nc3cncc4ccccc34	U2I	(2s)-n-(isoquinolin-4-yl)-2-methyl-2,3-dihydro-1,4-benzoxazepine-4(5h)-carboxamide
CNC(=O)c1csc(n1)[C@@H]2C[C@@H](CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5CC(=O)N(C)C(=O)N5	U2J	(4s)-1-methyl-n-{(3s,5s)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1h-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide
CC(=O)n1cc(c2ccccc12)c3c(C)nn4CCOc34	U2K	1-[3-(6-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)indol-1-yl]ethanone
COCCO[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C)C(=O)NC2=O	U2L	5-methyl-3'-o-methoxyethyl uridine-5'-monophosphate
N[C@@H](CCCCCS)C(O)=O	U2M	(2s)-2-amino-7-sulfanylheptanoic acid
N[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O	U2N	2'-amino-2'-deoxyuridine 5'-(dihydrogen phosphate)
C[C@H](Cc1nc(NCC=C)nc2ccc(Cl)cc12)C(=O)NO	U2O	(2~{r})-3-[6-chloranyl-2-(prop-2-enylamino)quinazolin-4-yl]-2-methyl-~{n}-oxidanyl-propanamide
OC[C@H]1O[C@H]([C@H](O[P](O)(O)=O)[C@@H]1O)N2C=CC(=O)NC2=O	U2P	phosphoric acid mono-[2-(2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-3-yl] ester
OC(=O)CSc1ncccc1[N+]([O-])=O	U2Q	2-[(3-nitro-2-pyridyl)thio]acetic acid
OC(=O)COc1ccc(F)cc1	U2R	(4-fluorophenoxy)acetic acid
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1CN2CCOCC2)N3C=CC(=O)NC3=O	U2S	1-(5-deoxy-5-morpholin-4-yl-alpha-l-arabinofuranosyl)pyrimidine-2,4(1h,3h)-dione
CC(C)(C)c1ccc(cc1)c2noc(n2)C(=O)NN	U2T	3-(4-~{tert}-butylphenyl)-1,2,4-oxadiazole-5-carbohydrazide
COc1ccccc1[S](=O)(=O)Nc2ccc(C)cc2Oc3ccc4c(N)nccc4c3	U2U	n-{2-[(1-aminoisoquinolin-6-yl)oxy]-4-methylphenyl}-2-methoxybenzene-1-sulfonamide
ONC(=O)CCCCNC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)c3cc(Cl)cc(c3)C(F)(F)F	U2V	5-({[4-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)phenyl]carbamoyl}amino)-n-hydroxypentanamide
[O-][N+](=O)C1=NNC(=O)C(=C1Cl)Cl	U2W	4,5-dichloro-6-nitropyridazin-3(2h)-one
N[C@@H](Cc1ccc(OCC2CCCCC2)cc1)C(O)=O	U2X	o-(cyclohexylmethyl)-l-tyrosine
CCN(C)C(=O)c1ccc(cc1)B(O)O	U2Y	{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid
Cc1cc(CO)nn1c2ccccc2CN	U2Z	[1-[2-(aminomethyl)phenyl]-5-methyl-pyrazol-3-yl]methanol
Cc1c(cccc1c2cc(nc(N)n2)c3cn(Cc4cccc(n4)C(C)(C)O)nn3)C#N	U30	3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile
NCCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O	U31	2'-o-3-aminopropyl 2'-deoxyuridine-5'-monophosphate
CC(C)c1sc(Nc2ccc(cc2)[S](N)(=O)=O)nc1	U32	4-[(5-isopropyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(Br)C(=O)NC2=O	U33	5-bromo-2'-deoxy uridine
O[C@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O)[P](O)(O)=O	U34	uridine 5'-monomethylphosphate
CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O	U35	(2~{s})-3-methyl-2-[pentanoyl-[[4-[2-(2~{h}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O	U36	2'-o-methyoxyethyl-uridine-5'-monophosphate
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@@](O)(S)=O)N2C=CC(=O)NC2=O	U37	uridine 5'-monothiophosphate
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O	U38	estradiol-17beta-glucuronide
CCOc1ccccc1NC(=O)c2ccccc2N[S](=O)(=O)C3CC3	U39	2-[(cyclopropanesulfonyl)amino]-n-(2-ethoxyphenyl)benzamide
COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccccc3C(F)(F)F)ccn1	U3A	5-hydroxy-n-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(CNCC(C)(C)C)c(O)c4C(=C3C(=O)[C@]2(O)C(=C(C(N)=O)C1=O)O)O)N(C)C	U3B	omadacycline
Cc1cccc(NC(=O)[C@H]2CCCN2)n1	U3C	n-(6-methylpyridin-2-yl)-d-prolinamide
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC	U3D	[(2r)-3-[(z)-icos-11-enoyl]oxy-2-[(z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
O=C(Nc1cc(ccn1)C(=O)Nc2cncc(c2)c3ccccc3)C4CC4	U3E	2-[(cyclopropanecarbonyl)amino]-n-(5-phenylpyridin-3-yl)pyridine-4-carboxamide
NC(=O)c1ccc(OC(F)F)c(F)c1c2c(Cl)c(F)cc3O[C@@](CN[C@@H]4CC[C@@H](O)CC4)(Cc23)c5ccccc5	U3F	4-[bis(fluoranyl)methoxy]-2-[(2~{s})-5-chloranyl-6-fluoranyl-2-[[(4-oxidanylcyclohexyl)amino]methyl]-2-phenyl-3~{h}-1-benzofuran-4-yl]-3-fluoranyl-benzamide
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C/C=C\C\C=C/C\C=C/CCCCC)CO[P](O)(=O)OCCN	U3G	(2r)-3-{[(s)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9z)-octadec-9-enoyl]oxy}propyl (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoate
O[C@@H]1C[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O[C@H]1N2C=CC(=O)N[C@H]2O	U3H	3'-deoxy-uridine 5'-triphosphate
CCN1CCCC[C@@H]1[C@@H](C)Oc2ccc3C(=O)N(Cc3c2)[C@H]4CCC(=O)NC4=O	U3I	(3s)-3-(5-{(1r)-1-[(2r)-1-ethylpiperidin-2-yl]ethoxy}-1-oxo-1,3-dihydro-2h-isoindol-2-yl)piperidine-2,6-dione
O[C@@H]1[C@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23	U3J	xanthosine diphosphate
CN(Cc1oc(C)cc1)Cc2ccccc2	U3K	~{n}-methyl-~{n}-[(5-methylfuran-2-yl)methyl]-1-phenyl-methanamine
OC1=C(NC(=CC1=O)Br)C2=NCCN2	U3L	(2m)-6-bromo-2-(4,5-dihydro-1h-imidazol-2-yl)-3-hydroxypyridin-4(1h)-one
OC(=O)c1cc(cc(c1)c2ccc3cccnc3c2)c4ccc5ncccc5c4	U3M	3-quinolin-6-yl-5-quinolin-7-yl-benzoic acid
N[S](=O)(=O)c1ccc(NC(=[Se])Nc2ccc(F)cc2)cc1	U3N	1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)selenourea
C[C@@H](Sc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1Cl)C(O)=O	U3O	(2~{r})-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)N2C=CC(=O)NC2=O	U3P	3'-uridinemonophosphate
OC(=O)CCCCc1cccc2ccccc12	U3Q	1-naphthalenepentanoic acid
CC(=O)N1C[C@@H]([C@H](C1)c2ccccc2)C(O)=O	U3R	(3r,4s)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1CN2CCCCC2)N3C=CC(=O)NC3=O	U3S	1-(5-deoxy-5-piperidin-1-yl-alpha-l-arabinofuranosyl)pyrimidine-2,4(1h,3h)-dione
OC(=O)CCCCCc1ccccc1OCC#C	U3T	6-(2-prop-2-ynoxyphenyl)hexanoic acid
CONC(=O)C1=C(O)C(=O)C=C(Br)N1	U3U	6-bromo-3-hydroxy-n-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
CNC(=O)[C@H](CC1CCN(CC1)C(=O)c2cc(nn2C)C(C)(C)C)NC(=O)[C@@H]3CCCC(=O)N3	U3V	(2s)-n-[(2s)-3-[1-(3-tert-butyl-1-methyl-1h-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide
CN1SC(=O)N(Cc2ccccc2)C1=O	U3W	2-methyl-4-(phenylmethyl)-1,2,4-thiadiazolidine-3,5-dione
N[C@@H](Cc1ccc(NCC2CCCCC2)cc1)C(O)=O	U3X	4-[(cyclohexylmethyl)amino]-l-phenylalanine
CNC(=O)c1csc(n1)[C@H]2C[C@@H](CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5CC(=O)N(C)C(=O)N5	U3Y	(4s)-1-methyl-n-{(3s,5r)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1h-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide
CC(C)(O)c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C)[C@@]2(OCC4(CO)CC4)c5ccc(Cl)cc5	U3Z	(3~{r})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
O=C1NC(=O)C2(CCN(CC2)C(=O)c3cc(nc4ccccc34)c5ccc(cc5)C6CCCCC6)N1	U40	8-[2-(4-cyclohexylphenyl)quinolin-4-yl]carbonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
C[C@H](C(=O)Nc1ccc(F)cc1)C23CC(C2)(C3)NC(=O)c4cccc(Cl)c4	U41	3-chloro-n-(3-{(2s)-1-[(4-fluorophenyl)amino]-1-oxopropan-2-yl}bicyclo[1.1.1]pentan-1-yl)benzamide
CCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC(C)(C)CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)[C@H](O)[C@@H](O)[C@@H]1O	U42	[(2~{r},3~{s},4~{s},5~{r},6~{r})-6-[(6~{e},8~{e},10~{e},12~{e},14~{e},16~{e},18~{e},20~{e},22~{e},24~{e})-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl pentadecanoate
CNc1ccc(cc1N)C(F)(F)F	U43	n~1~-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS	U44	(2r)-2-hydroxy-3,3-dimethyl-n-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide
NC(=O)C1=NN(C[C@H](O)Cn2c3ccccc3c4ccccc24)C(=O)c5ccccc15	U45	3-[(2~{r})-3-carbazol-9-yl-2-oxidanyl-propyl]-4-oxidanylidene-phthalazine-1-carboxamide
CCCCC[C@@H](O)/C=C/[C@H]1[C@H]2C[C@H](CO2)[C@@H]1C\C=C/CCCC(O)=O	U46	(5e)-7-{6-[(1e)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid
Fc1cc(CN2CCN(C[C@@H]2COCc3c[nH]nn3)[S](=O)(=O)C=C)ccc1OC(F)(F)F	U47	(2r)-4-(ethenylsulfonyl)-1-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}-2-{[(1h-1,2,3-triazol-4-yl)methoxy]methyl}piperazine
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)[NH+]=C1N	U48	5-methyl-2'-deoxy-n3-protonated cytidine-5'-monophosphate
O=C1[C@H]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34	U49	(20s)-19,20,21,22-tetrahydro-19-oxo-5h-18,20-ethano-12,14-etheno-6,10-metheno-18h-benz[d]imidazo[4,3-k][1,6,9,12]oxatri aza-cyclooctadecosine-9-carbonitrile
OC(=O)c1ccnc(C(O)=O)c1F	U4B	3-fluoranylpyridine-2,4-dicarboxylic acid
O=C1Nc2ccccc2C[C@@]13CCCN3	U4C	(2s)-1',4'-dihydro-2'h-spiro[pyrrolidine-2,3'-quinolin]-2'-one
Oc1ccc(cn1)C(F)(F)F	U4D	5-(trifluoromethyl)pyridin-2-one
O=C1c2ccccc2c3cc(nc4cccc1c34)N5CCC6(CC5)OCCO6	U4F	15-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-14-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
CCCCCCCCNC(N)=N	U4G	n-octylguanidine
CN(CC(=O)Nc1cccc(NC(C)=O)c1)[S](=O)(=O)c2cc(C)cc(c2)C(F)F	U4I	n-(3-acetamidophenyl)-n~2~-[3-(difluoromethyl)-5-methylbenzene-1-sulfonyl]-n~2~-methylglycinamide
COc1ccc(cc1)c2cccc(c2)C(O)=O	U4J	3-(4-methoxyphenyl)benzoic acid
OC(=O)CSc1nccc2ccccc12	U4K	2-isoquinolin-1-ylsulfanylethanoic acid
CCC(=O)N1CC2(CCN(C2)c3nc(nc(c3C#N)c4c(C)ccc5[nH]ncc45)N6CCCC6)C1	U4L	(4p)-4-(5-methyl-1h-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile
C[C@]1(CO[P](O)(O)=O)O[C@H]([C@H](F)[C@@H]1O)N2C=CC(=O)NC2=O	U4M	1-{2,5-dideoxy-2-fluoro-4-[(phosphonooxy)methyl]-alpha-l-lyxofuranosyl}pyrimidine-2,4(1h,3h)-dione
FC(F)(F)C[S](=O)(=O)Nc1ccc(Oc2ncccc2c3ccnc(N[C@H]4CCCNC4)n3)c5ccccc15	U4N	2,2,2-tris(fluoranyl)-~{n}-[4-[3-[2-[[(3~{s})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]ethanesulfonamide
O=C(N1CCN(CC1)C(=O)c2c3CCC\C(=C/c4occc4)c3nc5ccccc25)c6ccccn6	U4O	[4-[[(4~{e})-4-(furan-2-ylmethylidene)-2,3-dihydro-1~{h}-acridin-9-yl]carbonyl]piperazin-1-yl]-pyridin-2-yl-methanone
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O	U4P	5'-deoxyuridine
OC(=O)c1cc(C(O)=O)c(F)cn1	U4Q	5-fluoranylpyridine-2,4-dicarboxylic acid
C/C=C/CO[P](O)(O)=O	U4R	(2e)-but-2-en-1-yl dihydrogen phosphate
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1CN2CCCC2)N3C=CC(=O)NC3=O	U4S	1-(5-deoxy-5-pyrrolidin-1-yl-alpha-l-arabinofuranosyl)pyrimidine-2,4(1h,3h)-dione
OC(=O)c1sc2c(CCc3ccccc23)c1	U4T	4h,5h-naphtho[1,2-b]thiophene-2-carboxylic acid
CCC(=O)N1CCN2Cc3cc(C#C)c(c(F)c3OC[C@H]2C1)c4c(O)cccc4Cl	U4U	1-[(5s,9p,12ar)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6h-pyrazino[2,1-c][1,4]benzoxazepin-2(1h)-yl]propan-1-one
CC1=CN([C@H]2C[C@@H]([C@@H](CO)O2)n3cc(CNc4ccc(cc4)[S](N)(=O)=O)nn3)C(=O)NC1=O	U4V	3'-deoxy-3'-(4-{[(4-sulfamoylphenyl)amino]methyl}-1h-1,2,3-triazol-1-yl)thymidine
CN1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(N[C@H]6CC[C@H](O)CC6)c2	U4W	n-[5-(3,5-difluorobenzyl)-1h-indazol-3-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl) benzamide
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc2cc3ccccc3c4ccccc24	U4X	(2r,3r,4r,5s)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@H](NC(=O)/C=C/[C@@H]4C=C[C@@H](O)C=C4)C(O)=O)[C@@H](O)[C@H]3O	U4Y	(2s)-4-({[(2s,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-{[(2e)-3-(cis-4-hydroxycyclohexa-2,5-dien-1-yl)prop-2-enoyl]amino}butanoic acid
CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	U4Z	gamma-carotene
CCC(=O)N1CC(C1)NC(=O)c2n(C)c(CNc3n[nH]c4cc(Cl)c(cc34)C(C)(C)C)nc2Cl	U50	2-{[(5-tert-butyl-6-chloro-1h-indazol-3-yl)amino]methyl}-4-chloro-1-methyl-n-(1-propanoylazetidin-3-yl)-1h-imidazole-5-carboxamide
CCCCCC\C=C\[C@H]1[C@H]2C[C@H](N=N2)[C@@H]1C\C=C/CCCC(O)=O	U51	(5z)-7-{(1r,4s,5r,6r)-6-[(1e)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}hept-5-enoic acid
CNC(=O)COC1=Cc2cc(Nc3nc(ncc3Cl)N4C[C@@H](C)C[C@@H](C)C4)ccc2N(C)C1=O	U52	2-[6-[[5-chloranyl-2-[(3~{s},5~{r})-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxidanylidene-quinolin-3-yl]oxy-~{n}-methyl-ethanamide
CCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N	U53	ethyl 4-(2-cyanoethylsulfanyl)-6-methoxy-quinoline-3-carboxylate
NCCCCc1cn(CCCCCCCCN[C@@H]2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1	U54	(1s,2r,3r,4r,5r)-5-[8-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]octylamino]-4-(hydroxymethyl)cyclohexane-1,2,3-triol
Nc1cc(Nc2ccc(cc2)[S](N)(=O)=O)ncn1	U55	4-[(6-amino-4-pyrimidinyl)amino]benzenesulfonamide
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)NO	U56	n-hydroxycytidine
CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12	U57	(2r)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol
OC(=O)CCSc1ncnc2ccccc12	U58	3-(quinazolin-4-ylsulfanyl)propanoic acid
CN1C=C(c2cc(ccc2OCC3CC3)[S](C)(=O)=O)c4cc(ccc4C1=O)c5cn(CCF)nn5	U59	(4p,6p)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-6-[1-(2-fluoroethyl)-1h-1,2,3-triazol-4-yl]-2-methylisoquinolin-1(2h)-one
NC(=O)OC[C@@H]1NC(=N)N2CCC[C@@]23NC(=N)N[C@@H]13	U5A	[(2z,3as,4r,6z,10ar)-2,6-diiminooctahydro-1h,8h-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
OC(=O)CSc1ccc2CCc3cccc1c23	U5B	2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)ethanoic acid
OC(=O)CCC(O)(O)C(O)=O	U5C	2,2-bis(oxidanyl)pentanedioic acid
CC1=Nc2ccc(c(C)c2C(=O)N1c3ccccc3)C(=O)C4=C(O)CCCC4=O	U5D	2,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one
CNC(=O)c1sc2c(CCc3ccccc23)c1	U5E	n-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O	U5F	5'-o-[(r)-hydroxy{[(s)-hydroxy{[(s)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CCC3)[C@@H](O)C(N)=O)C2(C)C)C(C)(C)C	U5G	boceprevir (bound form)
CN1[C@@H](CCC1=O)c2cccnc2	U5H	(5~{s})-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one
OC(=O)c1cc(NCc2ccccc2OCCOCCOCCOc3ccccc3CNc4cc(cc(c4)c5ccnc6ccccc56)C(O)=O)cc(c1)c7ccnc8CC=CCc78	U5I	(5m)-3-[({2-[2-(2-{2-[2-({[(5m)-3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}methyl)amino]-5-(quinolin-4-yl)benzoic acid
CO[C@H](CNC(=O)c1ccccc1OCC(O)=O)C[Hg]O	U5J	[(2r)-3-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-2-methoxypropyl](hydroxy)mercury
Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[C@H](OC(C)(C)C)C(O)=O	U5L	(2~{s})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{h}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
C[C@H](O[P](O)(O)=O)[C@H]1O[C@H]([C@H](F)[C@@H]1O)N2C=CC(=O)NC2=O	U5M	1-(2,6-dideoxy-2-fluoro-5-o-phosphono-alpha-l-talofuranosyl)pyrimidine-2,4(1h,3h)-dione
C[C@H]1OC(=O)C=C1	U5N	(2~{r})-2-methyl-2~{h}-furan-5-one
C/C=C(C)/CO[P](O)(O)=O	U5O	(2e)-2-methylbut-2-en-1-yl dihydrogen phosphate
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O	U5P	uridine-5'-monophosphate
Cc1ccc2ncccc2c1c3ccc(O)c(c3)C(O)=O	U5Q	(5p)-2-hydroxy-5-(6-methylquinolin-5-yl)benzoic acid
C[C@@H](O[P](O)(O)=O)[C@H]1O[C@H]([C@H](F)[C@@H]1O)N2C=CC(=O)NC2=O	U5R	1-(2,6-dideoxy-2-fluoro-5-o-phosphono-beta-d-allofuranosyl)pyrimidine-2,4(1h,3h)-dione
Cc1ccc(C2CC2)c(c3cc(F)c4OCCCc4c3C)c1[C@H](OC5CC5)C(O)=O	U5S	(2~{s})-2-[3-cyclopropyl-2-(8-fluoranyl-5-methyl-3,4-dihydro-2~{h}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid
Cn1cc(cn1)\C=C/2N=C(OC/2=O)c3ccc(C)c(C)c3	U5T	(4~{e})-2-(3,4-dimethylphenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CN(C)C(=NN=C(c1ccccc1)c2ccccn2)S[Pd]	U5U	~{n},~{n}-dimethyl-7-phenyl-3-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-palladatricyclo[6.4.0.0^{2,6}]dodeca-1(12),4,6,8,10-pentaen-4-amine
NCc1ccccc1F	U5V	1-(2-fluorophenyl)methanamine
CC(C)(O)CCCC1(CC1)C2=CC[C@H]3C(\CCC[C@]23C)=C\C=C/4C[C@@H](O)C[C@H](O)C/4=C	U5W	1,25-dihydroxy-16-ene-20-cyclopropyl-vitamin d3
Clc1ncc(NCc2ccccc2)cc1c3cccc4ncccc34	U5X	(5p)-n-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine
Fc1ccccc1CNC(=O)[C@@H]2Cc3ccc(Oc4cccc(CCC(=O)N[C@@H](CC(=O)N5CCC[C@@H]5c6ccccc6)C(=O)N2)c4)cc3	U5Y	(12s,15s)-n-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2r)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide
NC(=S)NNc1ccc(F)cc1	U5Z	1-[(4-fluorophenyl)amino]thiourea
Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[C@H](OC5CC5)C(O)=O	U60	(2s)-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2h-chromen-6-yl)phenyl]-2-cyclopropyloxy-ethanoic acid
OC[C@H]1O[C@@H](Cn2cc(nn2)c3ccc(F)cc3)[C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5ccccc5	U61	2,6-anhydro-1,4-dideoxy-1-[4-(4-fluorophenyl)-1h-1,2,3-triazol-1-yl]-4-(4-phenyl-1h-1,2,3-triazol-1-yl)-d-glycero-l-manno-heptitol
OC(=O)c1sc2c(COc3ccccc23)c1	U62	4~{h}-thieno[3,2-c]chromene-2-carboxylic acid
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](F)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	U63	2-deoxy-2-fluoro-4-o-beta-d-glucopyranosyl-beta-d-glucopyranose
C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N3CCOCC3)c4cc(ccc4F)\C=C(/F)c5ccc(cn5)C#N	U64	6-[(z)-2-{3-[(1s,5s,6s)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile
COC(=O)c1sc2c(COc3ccccc23)c1	U65	methyl 3~{a},4-dihydro-3~{h}-thieno[3,2-c]chromene-2-carboxylate
O=C1[C@@H]2CCN1c3cccc4ccc(O[C@@H]5CC(=CC[C@@H]5C#N)Cn6cncc6CCN2)cc34	U66	(20s)-19,20,22,23-tetrahydro-19-oxo-5h,21h-18,20-ethano-12,14-etheno-6,10-methenobenz[d]imidazo[4,3-l][1,6,9,13]oxatria zacyclonoadecosine-9-carbonitrile
CC(C)CCCN	U67	4-methylpentan-1-amine
COc1ccc2cc(ccc2c1)[C@H](C)C(=O)Oc3ccc(cc3)[N+]([O-])=O	U68	4-nitrophenyl (2s)-2-(6-methoxynaphthalen-2-yl)propanoate
O[P](O)(=O)OCC=C1CCCC1	U69	2-cyclopentylideneethyl dihydrogen phosphate
C[C@@H](O)[C@H](NC(O)=O)C(O)=O	U6A	n-carboxy-l-threonine
NC1(CCOCC1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N	U6B	4-azanyl-n-[(2s)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]oxane-4-carboxamide
C(CN1CCOCC1)Nc2n[nH]c3ccc(cc23)c4cncc(NCc5ccccc5)c4	U6C	(5p)-5-[5-(benzylamino)pyridin-3-yl]-n-[2-(morpholin-4-yl)ethyl]-1h-indazol-3-amine
C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c4c(F)cc(OCCN5CC(CF)C5)cc4F	U6D	(1r,3r)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1h-beta-carboline
Cc1csc(NC(=O)[C@@H]2CC[C@@H](CC2)n3cnc4c(N)nc(Cl)nc34)n1	U6E	4-(6-azanyl-2-chloranyl-purin-9-yl)-~{n}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O	U6F	5'-o-[(s)-hydroxy{[(s)-hydroxy{[(r)-hydroxy{[(s)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine
Clc1ccc(cc1)C(=O)NCc2ccc3N(CCCc3c2)C(=O)c4cccc(Cl)c4	U6G	4-chloro-n-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide
COc1cccc(NC(=O)[C@@H]2CC[C@@H](CC2)n3cnc4c(N)nc(nc34)c5ccncc5)c1	U6H	4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{n}-(3-methoxyphenyl)cyclohexane-1-carboxamide
O[C@@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	U6J	(1r,2r,3s,4r,5r,6s)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
N[C@@H]1N=CN[C@@H]2[C@H]1C=CN2[C@@H]3O[C@H](COc4ccc5cccnc5c4)[C@@H](O)[C@H]3O	U6K	(2~{r},3~{r},4~{s},5~{r})-2-[(4~{a}~{s},7~{a}~{s})-4-azanyl-1,4,4~{a},7~{a}-tetrahydropyrrolo[2,3-d]pyrimidin-7-yl]-5-(quinolin-7-yloxymethyl)oxolane-3,4-diol
CCc1cccc(c1)[C@@H](O)CO	U6L	(1~{r})-1-(3-ethylphenyl)ethane-1,2-diol
CC1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	U6M	6-methyluridine 5'-(dihydrogen phosphate)
CCc1n(CC#CC)c2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C	U6N	(2~{r})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c1C)c3onc(n3)C4CC4	U6O	2-{[(3m)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C	U6Q	(2~{r})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
COc1ccc(cc1)c2n(O)ccc3nnc(C4CC4)c23	U6R	3-cyclopropyl-4-(4-methoxyphenyl)-5-oxidanyl-pyrazolo[4,3-c]pyridine
O=C(Nc1cnccc1c2ccccc2)c3ccnn4c(NCC5CC5)cnc34	U6S	(4s)-3-[(cyclopropylmethyl)amino]-n-(4-phenylpyridin-3-yl)imidazo[1,2-b]pyridazine-8-carboxamide
Nc1ncnc2n(cnc12)[C@@H]3CC[C@@H](CC3)C(=O)Nc4ccc(cc4)[S](=O)(=O)C(F)(F)F	U6T	4-(6-aminopurin-9-yl)-~{n}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide
NCCCN(CCc1ccccc1)CC(=O)N(CCc2ccc(cc2)[S](N)(=O)=O)Cc3ccc(F)cc3	U6V	n~2~-(3-aminopropyl)-n-[(4-fluorophenyl)methyl]-n~2~-(2-phenylethyl)-n-[2-(4-sulfamoylphenyl)ethyl]glycinamide
CC1=CCC(=O)O1	U6W	5-methyl-3~{h}-furan-2-one
CCN1CCC[C@H]1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O	U6X	levosulpiride
CC(C)C[C@H](N1C[C@H](CC1=O)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)NC4CC4	U6Y	benzyl {(3s)-1-[(2s)-1-({(2s,3r)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidin-3-yl}carbamate
O=C1CN(/N=C/c2oc(cc2)[N](=O)=O)C(=O)N1	U6Z	1-[(~{e})-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
Cc1csc(n1)[C@@]2(CN)[C@@H]3CCN(C[C@H]23)c4cnc5c([nH]nc5n4)c6cccc(Cl)c6Cl	U70	[(1~{s},6~{r},7~{s})-3-[3-[2,3-bis(chloranyl)phenyl]-2~{h}-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
O[P](O)(=O)O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O	U71	(1s,2r,3s,4s,5s,6s)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
CN1Cc2cccc3CCCN(C1=N)c23	U72	2-methyl-1,2,6,7-tetrahydro-3h,5h-pyrido[3,2,1-ij]quinazolin-3-imine
CC(C)c1sc(NC(=O)Cc2cccnc2)nc1	U73	n-(5-isopropyl-thiazol-2-yl)-2-pyridin-3-yl-acetamide
COc1ccc(cc1)c2nccc3[nH]nc(C4CC4)c23	U74	3-cyclopropyl-4-(4-methoxyphenyl)-1~{h}-pyrazolo[4,3-c]pyridine
CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc(cc3)C(O)=O	U75	4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid
CC(C)C[C@H](N1C[C@H](CCC1=O)NC(=O)OCc2cc(F)cc(F)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)NC4CC4	U76	(3,5-difluorophenyl)methyl {(3s)-1-[(2s)-1-({(2s,3r)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl}carbamate
N[S](=O)(=O)c1ccc(CCN(Cc2occc2)C(=O)CN(CCC(O)=O)CCc3ccccc3)cc1	U77	n-(2-{[(furan-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-n-(2-phenylethyl)-beta-alanine
CC(=O)NCCc1ccccc1C	U78	~{n}-[2-(2-methylphenyl)ethyl]ethanamide
COC(=O)C[C@@H]1N=C(c2ccc(cc2)c3ccc(cc3)C(=O)NCc4ccc(cc4)[S](=O)(=O)Nc5ccc(C)c6c5[nH]cc6C#N)c7c(C)c(C)sc7n8c(C)nnc18	U79	methyl 2-[(9~{s})-7-[4-[4-[[4-[(3-cyano-4-methyl-1~{h}-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoate
N[S](=O)(=O)c1ccc(CCN(CCc2ccccc2)C(=O)CN(CCC#N)CCc3ccccc3)cc1	U7A	n~2~-(2-cyanoethyl)-n,n~2~-bis(2-phenylethyl)-n-[2-(4-sulfamoylphenyl)ethyl]glycinamide
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)C2(F)F	U7B	2'-deoxy-2'2'-difluorodeoxycytidine
OC(=O)c1cc(on1)c2c[nH]c3ccccc23	U7C	5-(1~{h}-indol-3-yl)-1,2-oxazole-3-carboxylic acid
Cc1ccnc(NC(=S)Nc2cccc(c2)C(F)(F)F)c1	U7D	1-(4-methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
N[S](=O)(=O)c1cccc(c1)c2[nH]nnn2	U7E	5-(3-sulfamoylphenyl)-1h-1,2,3,4-tetrazol-1-ide
CC(C)C[C@H](C(=O)Nc1ccc(cc1)C(F)(F)F)[P](O)(O)=O	U7F	[(2~{r})-4-methyl-1-oxidanylidene-1-[[4-(trifluoromethyl)phenyl]amino]pentan-2-yl]phosphonic acid
NCCCN(CCc1ccccc1)CC(=O)N(CCc2ccc(cc2)[S](N)(=O)=O)Cc3occc3	U7G	n~2~-(3-aminopropyl)-n-[(furan-2-yl)methyl]-n~2~-(2-phenylethyl)-n-[2-(4-sulfamoylphenyl)ethyl]glycinamide
Cc1nn(C[C@](C)(O)C(=O)N2CCN(CC2)c3cccc4cnccc34)cc1c5ccccc5	U7H	2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methyl-3-(3-methyl-4-phenyl-1h-pyrazol-1-yl)propan-1-one
C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N2C=CC(=O)NC2=O	U7I	2'-deoxy-2'-fluoro-2'-methyluridine
N[S](=O)(=O)c1ccc(CCN(Cc2ccc3ccccc3c2)C(=O)CN(CCC(O)=O)CCc4ccccc4)cc1	U7J	n-(2-{[(naphthalen-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-n-(2-phenylethyl)-beta-alanine
C[C@](O)(CN=C1Sc2cccc3CCCN1c23)C(=O)N4CCN(CC4)c5cccc6cnccc56	U7K	(e)-3-((5,6-dihydro-2h,4h-thiazolo[5,4,3-ij]quinolin-2-ylidene)amino)-2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methylpropan-1-one
Cn1cc(c2onc(C(O)=O)c2CO)c3ccccc13	U7L	4-(hydroxymethyl)-5-(1-methylindol-3-yl)-1,2-oxazole-3-carboxylic acid
CCCCNC(=O)Nc1ccc(cc1)[S](N)(=O)=O	U7M	1-butyl-3-(4-sulfamoylphenyl)urea
CC(C)N1C(=O)N(C)c2ccc(c(C)c12)C(=O)c3c(C)nn(C)c3O	U7O	5-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,4-dimethyl-3-propan-2-yl-benzimidazol-2-one
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5	U7P	(8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one
Fc1ccc(cc1)C#CCNc2ccnc(c2)C(F)(F)F	U7Q	~{n}-[3-(4-fluorophenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine
COc1ccc(cc1C2=CN(C)C(=O)c3ccc(cc23)c4cn(CCF)nn4)[S](C)(=O)=O	U7R	(4p,6m)-6-[1-(2-fluoroethyl)-1h-1,2,3-triazol-4-yl]-4-[5-(methanesulfonyl)-2-methoxyphenyl]-2-methylisoquinolin-1(2h)-one
Cc1c(Br)c(sc1CNCCCNC2=CC(=O)c3ccccc3N2)C(F)=C	U7S	2-{[3-({[4-bromo-5-(1-fluoroethenyl)-3-methylthiophen-2-yl]methyl}amino)propyl]amino}quinolin-4(1h)-one
O[C@H]1C[C@@H](O[C@@H]1COP(O)O)N2C(=O)Nc3c4nccn4cnc23	U7T	[(2~{r},3~{s},5~{r})-3-oxidanyl-5-(2-oxidanylidene-1~{h}-imidazo[2,1-f]purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphite
CC12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo]%16([O-])([O-])(O[Mo]9([O-])([O-])(O%10)[O++]5%16CC(C)(C[O++]6%11%12)C[O++]7%13%14)[O++]8%15C2	U7U	mn-mo(6)-o(24)-c(10) cluster
Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C[C@H](CO)OC4=O	U7V	tedizolid
C[C@@H]1N(CCc2sccc12)C(=O)Cn3nnc4ccccc34	U7W	2-(benzotriazol-1-yl)-1-[(4~{s})-4-methyl-6,7-dihydro-4~{h}-thieno[3,2-c]pyridin-5-yl]ethanone
Cn1cc2cc(ccc2n1)C3=Cc4n[nH]c(C5CC5)c4N(C3=O)c6ccc(OC(F)F)cc6	U7X	4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(2-methylindazol-5-yl)-2~{h}-pyrazolo[4,3-b]pyridin-5-one
Cn1nnnc1c2ccc(cn2)c3ccc(cc3F)N4C[C@H](CO)OC4=O	U7Y	tedizolid isomer
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)c3ccccc3Cl	U7Z	4-[4-(2-chlorophenyl)carbonylpiperazin-1-yl]carbonylbenzenesulfonamide
Brc1cc(Br)c2OCC[C@@H](NCCCNC3=CC(=O)c4sccc4N3)c2c1	U81	5-[(3-{[(4r)-6,8-dibromo-3,4-dihydro-2h-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(6h)-one
CC(C)(C)c1ccc(cc1)c2coc3ccc(nc23)c4c[nH]nc4	U82	3-(4-tert-butylphenyl)-5-(1h-pyrazol-4-yl)furo[3,2-b]pyridine
COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C3CCCCC3)c4sc(Cl)cc4)c5cccc(OCC(O)=O)c5)cc1OC	U83	2-[3-[(1~{r})-1-[(2~{s})-1-[(2~{s})-2-(5-chloranylthiophen-2-yl)-2-cyclohexyl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
CN(C)c1cc[n+](Cc2ccc(cc2)c3ccc(Cn4cnc(N)c5ncnc45)cc3)cc1	U85	1-((4'-((6-amino-3h-purin-3-yl)methyl)biphenyl-4-yl)methyl)-4-(dimethylamino)pyridinium
CCc1nc(N)nc(N)c1Cc2ccc(cc2)c3cccc(c3)C(O)=O	U86	3-[4-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid
N[C@@H](CCN(CCC[C@H]1CNCc2c(Cl)c(Cl)ccc12)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O	U87	5'-([(3s)-3-amino-3-carboxypropyl]{3-[(4r)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]propyl}amino)-5'-deoxyadenosine
O=[N](=O)c1scnc1	U88	5-nitro-1,3-thiazole
NC1=NC(=C(CCCN(C(=O)CSCC(=O)NCCCCO[P](O)(O)=O)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1)N	U89	n-[4-[[3-(2,4-diamino-1,6-dihydro-6-oxo-4-pyrimidinyl)-propyl]-[2-((2-oxo-2-((4-phosphoriboxy)-butyl)-amino)-ethyl)-thio-acetyl]-amino]benzoyl]-1-glutamic acid
N[C@@H](CCC(=O)N[C@@H](CS[C@@]1(Cc2ccccc2)NC(=O)[C@](S)(CO)NC1=O)C(=O)NCC(O)=O)C(O)=O	U8B	(2~{s})-2-azanyl-5-[[(2~{r})-3-[(2~{r},5~{r})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C3CCCCC3)c4sccc4)c5cccc(OCC(O)=O)c5)cc1OC	U8C	2-[3-[(1~{r})-1-[(2~{s})-1-[(2~{s})-2-cyclohexyl-2-thiophen-2-yl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
CCc1n(Cc2ccccc2)c3ccc(OCCC[P](O)(O)=O)cc3c1CC(N)=O	U8D	(3-{[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-1h-indol-5-yl]oxy}propyl)phosphonic acid
COc1ccc(cc1)C2=Cc3n[nH]c(C4CC4)c3N(C2=O)c5ccc(OC(F)F)cc5	U8E	4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{h}-pyrazolo[4,3-b]pyridin-5-one
COC(=O)C(Cc1c[n](C)c([Rh])n1C)NC(=O)OC(C)(C)C	U8G	(4-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-2,3-dihydro-1h-imidazol-2-yl)rhodium
COc1ccc(CC2=NNC(=S)NC2=S)cc1	U8H	6-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5(2h,4h)-dithione
CCc1nc(N)nc(N)c1Cc2cccc(c2)c3ccc(cc3)C(O)=O	U8I	4-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid
CCCn1cc(cn1)c2nc(Nc3ccc(cc3)C(=O)NC)nc4[nH]ccc24	U8J	n-methyl-4-{[4-(1-propyl-1h-pyrazol-4-yl)-7h-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzamide
OC(=O)c1ncccc1N[S](=O)(=O)c2ccccc2	U8K	3-(phenylsulfonylamino)pyridine-2-carboxylic acid
COC1=CC(=C2[C@@H](Nc3ccc(O)c4C(=O)c5ccccc5C(=O)c34)C#CCCC#C[C@H]1[C@@H]2C=O)C	U8L	(1r,8s,13s)-8-[(4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-12-methoxy-10-methylbicyclo[7.3.1]trideca-9,11-diene-2,6-diyne-13-carbaldehyde
Nc1ccc(N=Nc2cccc(F)c2F)c(N)n1	U8M	3-[(z)-(2,3-difluorophenyl)diazenyl]pyridine-2,6-diamine
OC1=CNC(=O)c2ccccc12	U8N	4-oxidanyl-2~{h}-isoquinolin-1-one
Nc1nsc2ncccc12	U8O	[1,2]thiazolo[5,4-b]pyridin-3-amine
CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4ccc(cc4)C(=O)OC(C)(C)C)nc5[nH]ccc35	U8P	tert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1h-pyrazol-4-yl}-7h-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoate
FC(F)(F)c1ccc(OC2CCNCC2)cc1	U8Q	4-[4-(trifluoromethyl)phenoxy]piperidine
FC(F)Oc1ccc(cc1)N2C(=O)C=Cc3n[nH]c(C4CC4)c23	U8R	4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-2~{h}-pyrazolo[4,3-b]pyridin-5-one
N[C@@H](CC1=CN[C@H](O)N1)C(O)=O	U8S	3-[(2s)-2-hydroxy-2,3-dihydro-1h-imidazol-4-yl]-l-alanine
Brc1ccc2OC3(CCNCC3)CC(=O)c2c1	U8T	6-bromanylspiro[3~{h}-chromene-2,4'-piperidine]-4-one
CNCC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=S)NC1=O	U8U	5-methylaminomethyl-2-thiouridine-5'-monophosphate
CCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	U8V	6-o-butanoyl-alpha-d-glucopyranose
O[C@@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C[S](O)(=O)=O	U8W	(2~{s},3~{s},4~{r})-2,3,4,5-tetrakis(oxidanyl)-6-phosphonooxy-hexane-1-sulfonic acid
Oc1ccc(NC(=O)Cn2cccn2)cc1	U8X	~{n}-(4-hydroxyphenyl)-2-pyrazol-1-yl-ethanamide
CCc1nc(N)nc(N)c1Cc2cccc(c2)c3cccc(c3)C(O)=O	U8Y	3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid
OC\C(O)=C/O[P](O)(O)=O	U8Z	[(~{e})-2,3-bis(oxidanyl)prop-1-enyl] dihydrogen phosphate
CO[C@@H]1[C@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	U90	3-o-methyl-alpha-d-mannopyranose
Cn1nc(O)c(c1C)C(=O)Nc2c(F)c(F)c(c(F)c2F)c3ccccc3	U91	1,5-dimethyl-3-oxidanyl-~{n}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]pyrazole-4-carboxamide
Cc1ncc(CO[P](O)(O)=O)c([C@H](NCCCC[C@H](N)C=O)N[C@@H](CO[P](O)(O)=O)C(O)=O)c1O	U93	(2~{s})-2-[[(~{r})-[[(5~{s})-5-azanyl-6-oxidanylidene-hexyl]amino]-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]-3-phosphonooxy-propanoic acid
COCC(=O)N[C@@H](Cc1ccc(cc1)c2cc(Cl)cc(Cl)c2)[C@H](O)[C@@H](O)C(O)=O	U94	4,5-dideoxy-5-(3',5'-dichlorobiphenyl-4-yl)-4-[(methoxyacetyl)amino]-l-arabinonic acid
OC(=O)c1ccc(OCc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4[nH]ccc4)cc1	U95	4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{h}-pyrrol-2-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid
Cn1cc2cc(ccc2n1)C3=Cc4n[nH]c(C5CC5)c4N(C3=O)c6ccc(C)nc6	U96	3-cyclopropyl-6-(2-methylindazol-5-yl)-4-(6-methylpyridin-3-yl)-2~{h}-pyrazolo[4,3-b]pyridin-5-one
O[C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O[S](O)(=O)=O)C(O)=O	U97	2-o-sulfo-beta-l-galactopyranuronic acid
N[S](=O)(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F	U98	2-(3-(trifluoromethyl)anilino)pyridine-3-sulfonamide
COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c4cocc4	U99	methyl (2s,4ar,6ar,7r,9s,10as,10br)-2-(furan-3-yl)-9-(methoxymethoxy)-6a,10b-dimethyl-4,10-dioxododecahydro-2h-naphtho[2,1-c]pyran-7-carboxylate
O[C@@H]1O[C@H](O[S](O)(=O)=O)[C@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O	U9A	[(2r,3r,4r,5r,6r)-2,4,5-trihydroxy-6-(sulfooxy)tetrahydro-2h-pyran-3-yl]sulfamic acid
[NH3+]CCCC[C@]1(C[NH+](CC[P]1(O)=O)Cc2ccccc2)C(O)=O	U9B	(1r,3s)-3-(4-ammoniobutyl)-1-benzyl-1,4-azaphosphinan-1-ium-3-carboxylate 4,4-dioxide
Nc1ccc(Nc2ccc3c(N)nsc3c2)cc1	U9C	~{n}6-(4-aminophenyl)-1,2-benzothiazole-3,6-diamine
COC[C@@H]1C[C@H](OC)[C@@H](OC)[C@@H](O)O1	U9D	4-deoxy-2,3,6-tri-o-methyl-alpha-d-xylo-hexopyranose
CCc1c([nH]c(C(O)=O)c1c2ccccc2Cl)c3cccc4[nH]ccc34	U9E	3-(2-chlorophenyl)-4-ethyl-5-(1~{h}-indol-4-yl)-1~{h}-pyrrole-2-carboxylic acid
CN1C(=O)C(=C2N(C(=O)N(C3CC3)C(=O)C2=C1Nc4ccc(I)cc4F)c5cccc(NC(=O)CCOCCOCCNC(=O)CCC6=[N+]7C(=Cc8ccc(n8[B-]7(F)F)c9[nH]ccc9)C=C6)c5)C	U9F	{3-[(1m,2m)-2-{[(1s,2p)-1h,1'h-[2,2'-bipyrrol]-5-yl-kappan~1~]methylidene}-2h-pyrrol-5-yl-kappan]-n-(2-{2-[3-({(3m)-3-[(4am)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2h)-yl]phenyl}amino)-3-oxopropoxy]ethoxy}ethyl)propanamidato}(difluorido)boron
CO[C@H]1[C@@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1OC	U9G	2,3-di-o-methyl-6-o-sulfo-alpha-d-glucopyranose
Fc1cncc(c1)N2C(=O)N[C@@]3(C[C@H](C3)C4CCC4)C2=O	U9H	2-cyclobutyl-7-(5-fluoropyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione
COC(=O)N1CCN([C@H](CN2CCCC2)C1)C(=O)Cc3ccc(Cl)c(Cl)c3	U9I	methyl (3r)-4-[(3,4-dichlorophenyl)acetyl]-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate
CO[C@H]1[C@H](O)O[C@@H](C(O)O)[C@@H](O)[C@@H]1OC	U9J	(2r,3r,4s,5s,6r)-6-(dihydroxymethyl)-3,4-dimethoxytetrahydro-2h-pyran-2,5-diol
Cn1cncc1c2cc(F)ccc2C[NH+]3CC[P](O)(=O)[C@@](CCCC[NH3+])(C3)C(O)=O	U9K	(1r,3s)-3-(4-ammoniobutyl)-1-(4-fluoro-2-(1-methyl-1h-imidazol-5-yl)benzyl)-1,4-azaphosphinan-1-ium-3-carboxylate 4,4-dioxide
Clc1cccc(Cn2ccc3c(nc4ccccc4c23)N5CCNCC5)c1	U9L	1-[(3-chlorophenyl)methyl]-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline
CO[C@H]1[C@H](O)O[C@H](C(O)O)[C@@H](O)[C@@H]1OC	U9M	(2r,3r,4s,5s,6s)-6-(dihydroxymethyl)-3,4-dimethoxytetrahydro-2h-pyran-2,5-diol
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCC	U9N	[(2~{s})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-decanoyloxy-propyl] octadecanoate
NCCCC(=O)CO	U9O	5-azanyl-1-oxidanyl-pentan-2-one
CNC(=O)c1cncc(c1)c2cnn3cc(c(N[C@H]4CCOC4)nc23)c5ccn(n5)C(C)C	U9P	(5m)-n-methyl-5-{(6m,8s)-5-{[(3s)-oxolan-3-yl]amino}-6-[1-(propan-2-yl)-1h-pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carboxamide
Clc1cccc(c1)[S](=O)(=O)n2ccc3c(nc4ccccc4c23)N5CCNCC5	U9Q	1-(3-chlorophenyl)sulfonyl-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline
C[C@@H]1CCO[C@@H]1C(=O)Nc2snnc2	U9R	(2s,3r)-3-methyl-n-(1,2,3-thiadiazol-5-yl)oxolane-2-carboxamide (non-preferred name)
OC(=O)[C@H]1O[C@H]1C(O)=O	U9S	(2r,3s)-oxirane-2,3-dicarboxylic acid
CC1CCN(CC1)C(=O)NCCc2ccccc2F	U9T	~{n}-[2-(2-fluorophenyl)ethyl]-4-methyl-piperidine-1-carboxamide
OC1=C(NC(=NC1=O)Cc2ccccc2C(F)(F)F)C(=O)NCCc3ccncc3	U9U	5-hydroxy-6-oxo-n-[2-(pyridin-4-yl)ethyl]-2-{[2-(trifluoromethyl)phenyl]methyl}-3,6-dihydropyrimidine-4-carboxamide
CCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCC	U9V	pentadecyl(tetradecyl)peroxyanhydride
CC1CCN(CC1)C(=O)Nc2ccc(Cl)cc2	U9W	~{n}-(4-chlorophenyl)-4-methyl-piperidine-1-carboxamide
CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)CCC(=O)N1[C@@H](CC(C)C)C(=CC1=O)OC	U9X	[(2~{s})-1-[[(2~{s})-1-[[(2~{s})-5-[(2~{s})-3-methoxy-2-(2-methylpropyl)-5-oxidanylidene-2~{h}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{s},3~{s})-2-(dimethylamino)-3-methyl-pentanoate
CC1(N)CCN(CC1)c2cnc3c([nH]nc3c4cccc(Cl)c4Cl)n2	U9Y	1-[3-(2,3-dichlorophenyl)-1h-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CC1CCN(CC1)C(=O)Nc2ccc(cc2)C(F)(F)F	U9Z	4-methyl-~{n}-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
Clc1cccc(NC(=O)CN2CCCC2)c1	UA0	~{n}-(3-chlorophenyl)-2-pyrrolidin-1-yl-ethanamide
CNC(=O)[C@H](Cc1ccc(N[S](O)(=O)=O)cc1)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C	UA1	n-(tert-butoxycarbonyl)-l-tyrosyl-n-methyl-4-(sulfoamino)-l-phenylalaninamide
Nc1ncnc2c1[nH]cc2[C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O	UA2	3,4-pyrrolidinediol,2-(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-2s,3s,4r,5r
OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O[P](O)(O)=O)N2C=CC(=O)NC2=O	UA3	uracil arabinose-3'-phosphate
CCc1nc(N)nc(N)c1c2ccc3O[C@](C)(C(=O)N(CCCOC)c3c2)c4cc(F)cc(F)c4	UA4	(2s)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-2h-1,4-benzoxazin-3(4h)-one
CCc1ccc(N[S](O)(=O)=O)cc1	UA5	(4-ethylphenyl)sulfamic acid
FC(F)(F)c1ccc(CC(=O)N(CC#Cc2cccnn2)c3ccccc3)c(c1)C(F)(F)F	UA6	2-[2,4-bis(trifluoromethyl)phenyl]-n-phenyl-n-[3-(pyridazin-3-yl)prop-2-yn-1-yl]acetamide
OC1=C([C@@H]2C[C@@H](Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C(=O)Oc6ccccc16	UA7	brodifacoum
CC1CCN(CC1)C(=O)NC2CCCCCC2	UA8	~{n}-cycloheptyl-4-methyl-piperidine-1-carboxamide
COC1=CC(=O)N([C@H]1Cc2ccccc2)C(=O)CC[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc3ccccc3)N(C)C	UA9	[(2~{s})-1-[[(2~{s})-1-[[(2~{s})-5-[(2~{s})-3-methoxy-5-oxidanylidene-2-(phenylmethyl)-2~{h}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{s})-2-(dimethylamino)-3-phenyl-propanoate
OC(=O)CC1=CC(=O)NC(=O)N1	UAA	uracil-6-acetic acid
CC1CCN(CC1)C(=O)NCCCCc2ccccc2	UAB	4-methyl-~{n}-(4-phenylbutyl)piperidine-1-carboxamide
C[C@H](N(C)C(=O)[C@H](C)N(Cc1c[nH]c2cc(Cl)ccc12)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(Cc3ccccc3)C(C)=O)C(=O)N(CCC(C)(C)C)[C@@H](C)C(=O)N4CCNCC4	UAC	(2s)-2-[[(2s)-2-[(6-chloranyl-1h-indol-3-yl)methyl-[(2s)-2-[[(2s)-2-[ethanoyl-(phenylmethyl)amino]propanoyl]-methyl-amino]propanoyl]amino]propanoyl]-methyl-amino]-n-(3,3-dimethylbutyl)-n-[(2s)-1-oxidanylidene-1-piperazin-1-yl-propan-2-yl]propanamide
O[C@H]1CO[C@@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@H]1O	UAD	[(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2s,3r,4s,5s)-3,4,5-trihydroxytetrahydro-2h-pyran-2-yl dihydrogen diphosphate
CC1CCN(CC1)C(=O)NC2CCCCC2	UAE	~{n}-cyclohexyl-4-methyl-piperidine-1-carboxamide
CN(C(=S)Cn1[nH]c2cccc2c1C(F)(F)F)c3ccccc3	UAF	n-methyl-n-phenyl[(3am)-3-(trifluoromethyl)cyclopenta[c]pyrazol-2(1h)-yl]ethanethioamide
C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O	UAG	uridine-5'-diphosphate-n-acetylmuramoyl-l-alanine-d-glutamate
Cc1ncc(CO[P](O)(O)=O)cc1O	UAH	(5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
CC(C)(c1ccc(O)c(Cl)c1)c2ccc(O)c(Cl)c2	UAI	2-chloranyl-4-[2-(3-chloranyl-4-oxidanyl-phenyl)propan-2-yl]phenol
Clc1ccc(cc1)[C@H](C(=O)C2C(=O)c3ccccc3C2=O)c4ccccc4	UAJ	chlorophacinone
CC1CCN(CC1)C(=O)N[C@H](C)c2ccccc2	UAK	4-methyl-~{n}-[(1~{r})-1-phenylethyl]piperidine-1-carboxamide
NC(=O)N/C=C(N)/C(O)=O	UAL	(2z)-2-amino-3-(carbamoylamino)prop-2-enoic acid
CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H](N)CC(N)=O)[C@@H]1Cc2cccc(O)c2C(=O)O1	UAM	amicoumacin a
CNC1=Nc2n(C)cnc2C(=O)N1	UAN	9-methyl-2-(methylamino)-1h-purin-6-one
O=C1CC[C@H](N1)c2[nH]c3ccccc3c2	UAO	(5~{s})-5-(1~{h}-indol-2-yl)pyrrolidin-2-one
O[C@@H]1OC(=C[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O	UAP	4-deoxy-2-o-sulfo-alpha-l-threo-hex-4-enopyranuronic acid
CC1CCN(CC1)C(=O)NCc2occc2	UAQ	~{n}-(furan-2-ylmethyl)-4-methyl-piperidine-1-carboxamide
O[C@H]1[C@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O	UAR	uracil arabinose-5'-phosphate
O=C1C(c2ccccc2)C(=O)c3ccccc13	UAS	phenindione
CC1CCN(CC1)C(=O)NCc2ccccc2	UAT	4-methyl-~{n}-(phenylmethyl)piperidine-1-carboxamide
C[C@H]1CN(CCO1)c2ccncc2NC(=O)c3ccnn4cc(nc34)c5ccccc5	UAU	(4s)-n-{4-[(2s)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide
CC(C)CCCC(C)CCC[C@H](C)CCC\C(C)=C\C[C@@]1(O)[C@@H](C)C(=O)c2ccccc2C1=O	UAV	(2r,3r)-2-hydroxy-3-methyl-2-[(2e,7s)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydronaphthalene-1,4-dione
CC1CCN(CC1)C(=O)Nc2ccc(O)cc2	UAW	~{n}-(4-hydroxyphenyl)-4-methyl-piperidine-1-carboxamide
CC(C)(C)OC(=O)NC1=CC=CN([C@@H](CC2CC2)C(=O)N[C@@H](C[C@H]3CCNC3=O)[C@H](O)C(=O)NCc4ccccc4)C1=O	UAX	~{tert}-butyl ~{n}-[1-[(2~{s})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{s},3~{s})-3-oxidanyl-4-oxidanylidene-1-[(3~{r})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
N=C1C(=O)NC(=O)c2cc(sc12)c3ccccc3	UAY	7-imino-2-phenylthieno[3,2-c]pyridine-4,6(5h,7h)-dione
COc1ccc(NC(=O)N2CCC(C)CC2)cc1	UAZ	~{n}-(4-methoxyphenyl)-4-methyl-piperidine-1-carboxamide
CC1(C)C[C@H](CCN1[S](=O)(=O)Cc2cccc(NC(=O)CN3CCC(CC3)c4ccc5N([C@@H]6CCC(=O)NC6=O)C(=O)Oc5c4)c2)Nc7cccc(c7)c8sc(C(O)=O)c(OCC(O)=O)c8Cl	UB0	(5p)-3-(carboxymethoxy)-4-chloro-5-(3-{[(4s)-1-({3-[2-(4-{3-[(3r)-2,6-dioxopiperidin-3-yl]-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl}piperidin-1-yl)acetamido]phenyl}methanesulfonyl)-2,2-dimethylpiperidin-4-yl]amino}phenyl)thiophene-2-carboxylic acid
CC1=CN(C[C@H](N)C(O)=O)C(=O)N(Cc2c(Br)c(Br)sc2C(O)=O)C1=O	UB1	3-({3-[(2s)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2h)-yl}methyl)-4,5-dibromothiophene-2-carboxylic acid
CC(C)C[C@H](NC(=O)[C@H](C)N[P@](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O	UB2	n-[(s)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-l-alanyl-l-leucine
CC(C)C[C@H](NC(=O)[C@@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(C)C)C(O)=O	UB3	n-[(s)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-l-valyl-l-leucine
N[C@@H](CCc1sc2ccccc2n1)C(O)=O	UB4	(2s)-2-amino-4-(1,3-benzothiazol-2-yl)butanoic acid
CCCCCNC(=O)N1CCC(C)CC1	UB5	4-methyl-~{n}-pentyl-piperidine-1-carboxamide
CCC(=O)N[C@H]1CCC[C@H]1NC(=O)c2sc3nccc4N(C(=O)Nc2c34)c5cnc(CC(C)C)cc5C	UB6	(5p)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-n-[(1r,2s)-2-propanamidocyclopentyl]-4,5-dihydro-3h-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide
OC(=O)c1ccc(cc1)C(O)=O	UB7	terephthalic acid
OC(=O)c1[nH]c2cc(Cl)c(Cl)cc2c1c3ccccc3Cl	UB8	(3m)-5,6-dichloro-3-(2-chlorophenyl)-1h-indole-2-carboxylic acid
COc1cc(C)cc(OC)c1O	UB9	2,6-dimethoxy-4-methylphenol
CC1=CN(C[C@H](N)C(O)=O)C(=O)N(Cc2ccsc2C(O)=O)C1=O	UBA	(s)-1-(2-amino-2-carboxyethyl)-3(2-carboxythiophene-3-yl-methyl)-5-methylpyrimidine-2,4-dione
O[P](O)(=O)OC[C@@H]1CC[C@@H](O1)N2C=CC(=O)NC2=O	UBB	2',3'-dideoxy-uridine-5'-monophosphate
N[C@@H](CN1C=CC(=O)N(Cc2ccccc2C(O)=O)C1=O)C(O)=O	UBC	(s)-1-(2-amino-2-carboxyethyl)-3-(2-carboxybenzyl)pyrimidine-2,4-dione
O[C@@H]1[C@H](O[P](O)(O)=O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O	UBD	uridine 3',5'-bis(dihydrogen phosphate)
CC1=CN(C[C@H](N)C(O)=O)C(=O)N(Cc2cc(sc2C(O)=O)c3ccccc3)C1=O	UBE	3-({3-[(2s)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2h)-yl}methyl)-5-phenylthiophene-2-carboxylic acid
N[C@@H](CN1C=C(Br)C(=O)N(Cc2ccsc2C(O)=O)C1=O)C(O)=O	UBF	3-({3-[(2s)-2-amino-2-carboxyethyl]-5-bromo-2,6-dioxo-3,6-dihydropyrimidin-1(2h)-yl}methyl)thiophene-2-carboxylic acid
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O[P](O)(O)=O)n5cnc6c(N)ncnc56)c2cc1C	UBG	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (2r,3s,4s)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2h)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
CO[C@H]1[C@H](O)[C@@H](C)O[C@H](O)[C@H]1O	UBH	3-o-methyl-alpha-d-rhamnopyranose
CC(C)CNC(=O)C1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	UBI	2'-deoxy-5-[(2-methylpropyl)carbamoyl]uridine 5'-(dihydrogen phosphate)
COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@H](NC(=O)C(C)(C)NC(=O)COc4cccc2c4)c5sccc5)cc1OC	UBK	(2~{r},5~{s},12~{s})-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15-dimethyl-12-thiophen-2-yl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(O)=O	UBL	[(2r)-2-oxidanyl-3-phosphonooxy-propyl] (z)-octadec-9-enoate
C[C@H](O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O	UBM	coenzyme f420-4
CCCCCCCCNC(=O)N1CCC(C)CC1	UBN	4-methyl-~{n}-[(~{e})-oct-5-enyl]piperidine-1-carboxamide
C[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	UBO	beta-d-rhamnopyranose
N[C@@H](CN1C=CC(=O)N(CCC(O)=O)C1=O)C(O)=O	UBP	3-[3-(2-carboxyethyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl]-l-alanine
CCCCCCCCCCCNC(=O)[N+]1CCC(C)CC1	UBQ	4-methyl-~{n}-undecyl-pyridine-1-carboxamide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O	UBR	5-bromo-2'-deoxyuridine 5'-(dihydrogen phosphate)
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(O)=O	UBS	n-[(s)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-l-leucyl-l-valine
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCC(O)=O	UBT	n-[(r)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-l-leucylglycine
CCNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1	UBU	n-[(r)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-n-ethyl-l-leucinamide
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O	UBV	n-[(s)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-l-leucyl-l-isoleucine
CCC[C@H](NC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O	UBW	n-[(r)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-l-leucyl-l-norvaline
CNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1	UBX	n-[(s)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-n-methyl-l-leucinamide
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(O)=O	UBY	n-[(s)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-l-leucyl-l-alanine
CC[C@H](NC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O	UBZ	(2s)-2-({n-[(r)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-l-leucyl}amino)butanoic acid
COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC=C)c3sc(Cl)cc3)c4cccc(OCC(O)=O)c4)cc1OC	UC0	2-[3-[(1~{r})-1-[(2~{s})-1-[(2~{s})-2-(5-chloranylthiophen-2-yl)pent-4-enoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl	UC1	2-methyl-furan-3-carbothioic acid [4-chloro-3-(3-methyl-but-2-enyloxy)-phenyl]-amide
Cc1occc1C(=S)Nc2ccc(Cl)c(\C=N\OC(C)(C)C)c2	UC2	n-[4-cloro-3-(t-butyloxome)phenyl-2-methyl-3-furan-carbothiamide
CC(C)OC(=S)Nc1ccc(Cl)c(c1)C(=O)OC(C)C	UC3	1-methyl ethyl 2-chloro-5-[[[(1-methylethoxy)thiooxo]methyl]amino]-benzoate
CC(C)OC(=O)c1cc(NC(=O)C2=C(C)OCCS2)ccc1Cl	UC4	1-methyl ethyl 1-chloro-5-[[(5,6dihydro-2-methyl-1,4-oxathiin-3-yl)carbonyl]amino]benzoate
O[C@H]1C[C@@H](O[C@@H]1CO[P@](O)(=O)C[P](O)(O)=O)N2C=CC(=O)NC2=O	UC5	2'-deoxy-5'-o-[(s)-hydroxy(phosphonomethyl)phosphoryl]uridine
OC[C@@H]1OC[C@@H](O)C(=O)[C@H]1O	UC6	1,5-anhydro-d-ribo-hex-3-ulose
CCCCNc1ccc2C(=O)N(CCCC)C(=O)c3cccc1c23	UC7	2-butyl-6-(butylamino)-1h-benzo[de]isoquinoline-1,3(2h)-dione
CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5ncc(cc5c6ccccc6)C(=O)NC)c2c1	UC8	~{n}-methyl-6-[4-[[4-[2-oxidanylidene-6-(propanoylamino)-3~{h}-benzimidazol-1-yl]piperidin-1-yl]methyl]phenyl]-5-phenyl-pyridine-3-carboxamide
CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc3OCOc3c(c2)c4ccc(cc4)C(O)=O	UC9	4-{6-[(2s)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2h-1,3-benzodioxol-4-yl}benzoic acid
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CCC4=O	UCA	s-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-[(3as,4s,7as)-7a-methyl-1,5-bis(oxidanylidene)-2,3,3a,4,6,7-hexahydroinden-4-yl]propanethioate
CC[N@@+]1(CC[C@@H](CC1)NC(=O)[C@H]2c3cc(Cl)ccc3Oc4ccc(Cl)cc24)CC5CCCCCC5	UCB	1-(cycloheptylmethyl)-4-{[(2,7-dichloro-9h-xanthen-9-yl)carbonyl]amino}-1-ethylpiperidinium
CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	UCC	s-{(3s,5r,9r)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} undecanethioate
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O	UCD	(4s,5r,6r)-6-((2r,3r,4r,5r,6r)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2h-pyran-4-yloxy)-4,5-dihydroxy-5 ,6-dihydro-4h-pyran-2-carboxylic acid
CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5ncc(CO)cc5c6ccccc6)c2c1	UCE	~{n}-[3-[1-[[4-[5-(hydroxymethyl)-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{h}-benzimidazol-5-yl]propanamide
CC[C@@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3)c4sc(Cl)cc4	UCF	2-[3-[(1~{r})-1-[(2~{s})-1-[(2~{s})-2-(5-chloranylthiophen-2-yl)butanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO[P](O)(O)=O)N5C=CC(=O)NC5=O)[C@H]6O[P](O)(=O)O[C@@H]36	UCG	3'-o-[(r)-{[(2r,3ar,4r,6r,6ar)-6-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-2-hydroxy-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]uridine 5'-(dihydrogen phosphate)
OC(=O)C1CCN(CC1)c2ccncc2	UCH	1-pyridin-4-ylpiperidine-4-carboxylic acid
CC[S](=O)(=O)N1C[C@@H](C[C@H](C1)c2ccccc2)C(=O)Nc3ccc(OC(F)(F)F)cc3	UCI	(3r,5s)-1-(ethanesulfonyl)-5-phenyl-n-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form)
CC(C)O[P](C)(O)=O	UCJ	propan-2-yl hydrogen (s)-methylphosphonate
O[C@@H]1C[C@H](N(C1)C(=O)c2ccccc2Cl)C(=O)NCc3ccc(Cl)cc3	UCK	(2s,4r)-1-(2-chlorophenyl)carbonyl-n-[(4-chlorophenyl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(Cl)C(=O)NC2=O	UCL	5-chloro-2'-deoxyuridine 5'-(dihydrogen phosphate)
O=C1NC(=O)c2c1c3c4ccccc4n5[C@H]6CC[C@H](O6)n7c8ccccc8c2c7c35	UCM	rel-(9r,12s)-9,10,11,12-tetrahydro-9,12-epoxy-1h-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-1,3(2h)-dione
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6[C@@H](O)NC(=O)c6c7c8ccccc8n2c7c35	UCN	7-hydroxystaurosporine
COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](c3sc(Cl)cc3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(O)=O)c5)cc1OC	UCO	2-[3-[(1~{r})-1-[(2~{s})-1-[(2~{s})-2-(5-chloranylthiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
O[C@H]1C[C@@H](O[C@@H]1CO[P@@](O)(=O)O[P@@](O)(=O)C[P](O)(O)=O)N2C=CC(=O)NC2=O	UCP	phosphomethyl phosphonic acid deoxyuridylate ester
CN(C)[C@@H](Cc1cncn1C)C(O)=O	UCQ	(2~{s})-2-(dimethylamino)-3-(3-methylimidazol-4-yl)propanoic acid
CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1Cc4cn(CCC[C@H]5NC(=O)[C@@H](NC(=O)c6ncccc6O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]7C[C@H](O)CCN7C(=O)[C@H](Cc8ccccc8)N(C)C(=O)[C@@H]9CCCN9C5=O)c%10ccccc%10)nn4)n3	UCR	n-{(4r,6r,9s,10r,13s,15as,17r,20r,22s,24as)-22-benzyl-6-[3-(4-{[(3r,4r,5e,10e,12e,14s,16r,23r,26ar)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1h,3h,22h-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]methyl}-1h-1,2,3-triazol-1-yl)propyl]-17-hydroxy-10,23-dimethyl-5,8,12,15,21,24-hexaoxo-13-phenyldocosahydro-12h-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxypyridine-2-carboxamide
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=C)=O	UCS	n~2~-[(benzyloxy)carbonyl]-n-[(1r,2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]-1-(trimethyl-lambda~4~-sulfanyl)propan-2-yl]-l-leucinamide
COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C)c3sc(Cl)cc3)c4cccc(OCC(O)=O)c4)cc1OC	UCT	2-[3-[(1~{r})-1-[(2~{s})-1-[(2~{s})-2-(5-chloranylthiophen-2-yl)propanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
CC[C@@H](O)C(O)=O	UCU	(2r)-2-oxidanylbutanoic acid
CC(C)[C@H](N)CNC(N)=O	UCV	1-[(2~{s})-2-azanyl-3-methyl-butyl]urea
COc1cc(ccc1NC(=O)OC(C)(C)C)c2nn(CCN3CCC(CC3)N(C)C)c4ncnc(N)c24	UCW	tert-butyl (4-(4-amino-1-(2-(4-(dimethylamino)piperidin-1-yl)ethyl)-1h-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)carbamate
CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1CC#C)n3	UCX	(3r,4r,5e,10e,12e,14s,16r,23s,26ar)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-yn-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1h,7h,22h-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione
C[P@H](=O)O[C@H]1CCCC1(C)C	UCY	(1s)-2,2-dimethylcyclopentyl (r)-methylphosphinate
CC(C)(C)[C@H](O)\C(=C/c1ccc(Cl)cc1)n2cncn2	UCZ	(1e,3s)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1h-1,2,4-triazol-1-yl)pent-1-en-3-ol
CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@@H]1N=Cc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O)O[P](O)(=O)O[P](O)(=O)OC[C@@H]3O[C@H]([C@@H](O)[C@H]3O)N4C=CC(=O)NC4=O	UD0	(2s,3s,4r,5r,6r)-5-(acetylamino)-6-{[(s)-{[(s)-{[(2s,3r,4s,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxy-4-{[(1e)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}tetrahydro-2h-pyran-2-carboxylic acid
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	UD1	uridine-diphosphate-n-acetylglucosamine
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	UD2	uridine-diphosphate-n-acetylgalactosamine
C[C@H]1O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N	UD4	udp-2-acetamido-4-amino-2,4,6-trideoxy-alpha-d-glucopyranose
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)O)N2C=C(F)C(=O)NC2=O	UD5	5-fluorouridine
CC(=O)C[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	UD6	[[(2r,3s,4r,5r)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2r,3r,4r,5r,6r)-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-(2-oxidanylidenepropyl)oxan-2-yl] hydrogen phosphate
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(C)=O)[C@@H](O)C1=O	UD7	[(2r,3r,4r,6r)-3-acetamido-6-methyl-4-oxidanyl-5-oxidanylidene-oxan-2-yl] [[(2r,3s,4r,5r)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
CC1(C)O[C@H]2CN(CCCCCCn3cc(CNC(=O)c4ccc(cc4)[S](N)(=O)=O)nn3)C[C@@H](O)[C@@H]2O1	UD8	n-((1-(6-((3ar,7r,7as)-7-hydroxy-2,2-dimethyltetrahydro-[1,3]dioxolo[4,5-c]pyridin-5(4h)-yl)hexyl)-1h-1,2,3-triazol-4-yl)methyl)-4-sulfamoylbenzamide
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	UD9	(2r,3s,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl [(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@](C)(O[P](O)(O)=O)C(O)=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	UDA	3'-1-carboxy-1-phosphonooxy-ethoxy-uridine-diphosphate-n-acetylglucosamine
CC(C)(C)[C@H](NC(=O)Nc1cc(F)cc(F)c1)C(=O)N(CC2CCCC2)CC(=O)NO	UDB	(s)-n-(cyclopentylmethyl)-2-(3-(3,5-difluorophenyl)ureido)-n-(2-(hydroxyamino)-2-oxoethyl)-3,3-dimethylbutanamide
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@](C)([C@@H](O)CO)C(O)=O	UDC	2-acetamido-3-o-[(2s,3s)-2-carboxy-3,4-dihydroxybutan-2-yl]-2-deoxy-alpha-d-glucopyranose
FC(F)(F)c1ccc(cc1)N(C2CCN(CC2)c3ccc(cn3)C(F)(F)F)c4cccnc4	UDD	n-[4-(trifluoromethyl)phenyl]-n-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]pyridin-3-amine
CC1=CN([C@H]2C[C@@H]([C@@H](CO)O2)n3cc(CNC(=O)Nc4cccc(c4)[S](N)(=O)=O)nn3)C(=O)NC1=O	UDE	3-(3-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)tetrahydrofuran-3-yl)-1h-1,2,3-triazol-4-yl)methyl)ureido)benzenesulfonamide
C[C@H]1OC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](O)CCN2C(=O)[C@H](Cc3ccccc3)N(C)C(=O)[C@@H]4CCCN4C(=O)[C@@H](CCN=[N]=N)NC(=O)[C@H]1NC(=O)c5ncccc5O)c6ccccc6	UDF	~{n}-[(3~{s},6~{s},12~{r},15~{s},16~{r},19~{s},22~{s},24~{r})-12-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethyl]-4,16-dimethyl-24-oxidanyl-2,5,11,14,18,21-hexakis(oxidanylidene)-19-phenyl-3-(phenylmethyl)-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-oxidanyl-pyridine-2-carboxamide
CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	UDG	(2r,3r,4r,5s,6r)-2-{[(s)-{[(s)-{[(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(3r)-3-hydroxytetradecanoyl]amino}tetrahydro-2h-pyran-4-yl (3r)-3-hydroxytetradecanoate 
NCCCCCCO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O	UDH	6-aminohexyl-uridine-c1,5'-diphosphate
SCCCCS	UDI	butane-1,4-dithiol
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5	UDJ	(5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-one
CNc1cc(ncn1)N2CCC[C@@](O)(CNC(=O)c3ccc(CN4CCC(C)CC4)cc3)C2	UDK	(r)-n-((3-hydroxy-1-(6-(methylamino)pyrimidin-4-yl)piperidin-3-yl)methyl)-4-((4-methylpiperidin-1-yl)methyl)benzamide
CC(C)[C@@H](O)[C@H](NC(C)=O)C(O)=O	UDL	(2~{s},3~{r})-2-acetamido-4-methyl-3-oxidanyl-pentanoic acid
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1C[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	UDM	uridine-diphosphate-methylene-n-acetyl-glucosamine
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1C[P](O)(=O)O[P](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	UDN	uridine-diphosphate-methylene-n-acetyl-galactosamine
FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)[C@@H](c3ccc(Cl)cc3)c4cccnc4	UDO	(s)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O	UDP	uridine-5'-diphosphate
CNc1cc(ncn1)N2CCC[C@@](O)(CNC(=O)c3ccc(CN4CCCCC4)cc3)C2	UDQ	n-[[(3r)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide
COc1c(C)cc(cc1C(=O)SC)\C(=C/CCCc2oc(C)nn2)c3cc(C)c4OC(=O)N(C)c4c3	UDR	(e)-s-methyl 5-(1-(3,7-dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methy lbenzothioate
OC[C@@H](NC(=O)c1nc2ccccc2cc1O)C(O)=O	UDS	n-[(3-hydroxyquinolin-2-yl)carbonyl]-d-serine
CCCCCCCCCCOC(S)=O	UDT	o-decyl hydrogen thiocarbonate
CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1Cc4cn(CC[C@H]5NC(=O)[C@@H](NC(=O)c6ncccc6O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]7C[C@H](O)CCN7C(=O)[C@H](Cc8ccccc8)N(C)C(=O)[C@@H]9CCCN9C5=O)c%10ccccc%10)nn4)n3	UDU	n-{(4r,6r,9s,10r,13s,15as,17r,20r,22s,24as)-22-benzyl-6-[2-(4-{[(3r,4r,5e,10e,12e,14s,16r,23s,26ar)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1h,3h,22h-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]methyl}-1h-1,2,3-triazol-1-yl)ethyl]-17-hydroxy-10,23-dimethyl-5,8,12,15,21,24-hexaoxo-13-phenyldocosahydro-12h-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxypyridine-2-carboxamide
Cn1cc(cn1)c2ccc3n4c(C)nnc4C5(CC5)N=C(c6ccc(Cl)cc6)c3c2	UDV	6'-(4-chlorophenyl)-1'-methyl-8'-(1-methyl-1h-pyrazol-4-yl)spiro[cyclopropane-1,4'-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine]
N[S](=O)(=O)c1cccc(CNc2cc(ncn2)N3CCC[C@@H](CO)C3)c1	UDW	(s)-3-(((6-(3-(hydroxymethyl)piperidin-1-yl)pyrimidin-4-yl)amino)methyl)benzenesulfonamide
O[C@@H]1CO[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@H]1O	UDX	uridine-5'-diphosphate-xylopyranose
Fc1ccc2nc(Nc3scc(n3)c4ccccn4)sc2c1	UDY	6-fluoranyl-~{n}-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CN=[N+]=N)O[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	UDZ	[(2r,3s,4r,5r,6r)-5-acetamido-6-[[[(2r,3s,4r,5r)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methylimino-azanylidene-azanium
CC(=O)N1CCC[C@](C1)(C(O)=O)c2ccc(C)cc2	UE0	(3~{s})-1-ethanoyl-3-(4-methylphenyl)piperidine-3-carboxylic acid
CC(C)(O\N=C(/C(=O)N[C@@H](CNC(=O)N[S](=O)(=O)N1N=C(N(C[C@@H](O)CO)C1=O)c2cc(O)c(O)cn2)C=O)c3csc(N)n3)C([O-])=O	UE1	(4s,7z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2r)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate
CNc1cc(ncn1)N2CCC[C@@](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3)C2	UE2	(r)-n-((3-hydroxy-1-(6-(methylamino)pyrimidin-4-yl)piperidin-3-yl)methyl)-4-((4-methylpiperidin-1-yl)methyl)benzamide
CCC[C@@H](O)C(O)=O	UE3	(2r)-2-oxidanylpentanoic acid
CC1(C)CCN(CC1)Cc2ccc(cc2)C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4	UE5	(r)-n-((1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl)methyl)-4-((4,4-dimethylpiperidin-1-yl)methyl)benzamide
CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1CC(=O)NCCn4cc(CN)nn4)n3	UE6	n-{2-[4-(aminomethyl)-1h-1,2,3-triazol-1-yl]ethyl}-2-[(3r,4r,5e,10e,12e,14s,16r,23s,26ar)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1h,3h,22h-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]acetamide
CCNC(=O)Nc1ccc(cc1)[S](N)(=O)=O	UE7	1-ethyl-3-(4-sulfamoylphenyl)urea
O=C1NC(=S)N(C[C@H]2CCCO2)c3[nH]cnc13	UE8	2-sulfanylidene-3-[(2r)-tetrahydro-2-furanylmethyl]-1,2,3,7-tetrahydro-6h-purin-6-one
CNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)c3cc(F)cc(c3)C(F)(F)F)c1	UE9	5-[3-fluoro-5-(trifluoromethyl)benzamido]-n-methyl-6-(2-methylanilino)pyridine-3-carboxamide
OC[C@H]1O[C@](O)(CO)[C@H](O)[C@H]1O	UEA	beta-d-sorbofuranose
N[C@H](c1ccccc1)c2ccccc2CN3C(=S)NC(=O)c4[nH]ccc34	UEB	(s)-1-(2-(amino(phenyl)methyl)benzyl)-2-thioxo-1,2,3,5-tetrahydro-4h-pyrrolo[3,2-d]pyrimidin-4-one
CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1CC(=O)NCCn4cc(nn4)c5ccncc5)n3	UEC	2-[(3r,4r,5e,10e,12e,14s,16r,23s,26ar)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1h,3h,22h-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]-n-{2-[4-(pyridin-4-yl)-1h-1,2,3-triazol-1-yl]ethyl}acetamide
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	UED	n~2~-[(benzyloxy)carbonyl]-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-leucinamide
O[C@]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN5CC6(CCC6)C5)cc4	UEE	(r)-4-((2-azaspiro[3.3]heptan-2-yl)methyl)-n-((1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl)methyl)benzamide
CC1(C)CC(C1)NC(=O)c2csc3cncn23	UEF	~{n}-(3,3-dimethylcyclobutyl)imidazo[5,1-b][1,3]thiazole-3-carboxamide
Cc1ncc(CO)c(CO)c1O	UEG	4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol
CNC(=O)c1cccc(CNc2cc(ncn2)N3CCC[C@@](O)(CNC(=O)c4ccc(CN5CCC(C)(C)CC5)cc4O)C3)c1	UEH	(r)-4-((4,4-dimethylpiperidin-1-yl)methyl)-2-hydroxy-n-((3-hydroxy-1-(6-((3-(methylcarbamoyl)benzyl)amino)pyrimidin-4-yl)piperidin-3-yl)methyl)benzamide
CC[C@H](C)[C@@H](O)C(O)=O	UEI	(2r,3s)-3-methyl-2-oxidanyl-pentanoic acid
CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4c(F)ccc(O)c4CN5C(=O)c6ccccc6C5=O)c3	UEJ	n-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1h-imidazol-4-yl}phenyl)-2-[(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)methyl]-6-fluoro-3-hydroxybenzamide
N[C@@H](CC(=O)N1C[C@H](CO)[C@H](C1)c2ccc(Cl)c(NC(=O)Cc3ccc(F)cc3)c2)Cc4ccc(Cl)cc4	UEK	n-{5-[(3s,4r)-1-[(3r)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl}-2-(4-fluorophenyl)acetamide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2nnc3[C@@H](O)NC=Nc23	UEL	(7r)-3-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-6,7-dihydro-3h-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#Cc3cccc4ccccc34)c5c(N)ncnc25)C(O)=O	UEM	(2~{s})-2-azanyl-4-[[(2~{s},3~{s},4~{r},5~{r})-5-[4-azanyl-5-(2-naphthalen-1-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid
Nc1nc2[nH]cc(c3ccc(F)cc3)c2c(NC4CCCCC4)n1	UEN	n4-cyclohexyl-5-(4-fluorophenyl)-7h-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CCC(=O)N1CCC[C@H](CC1)Oc2nc(cn3nccc23)c4cnn(C)c4	UEO	1-[(4r)-4-{[(6p,8s)-6-(1-methyl-1h-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}azepan-1-yl]propan-1-one
CCC1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O	UEP	6-ethyluridine 5'-phosphate
O[C@]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN5CC6(CCC6)[C@H]5C7CC7)cc4	UEQ	4-[[(3r)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-n-[[(3r)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
CC(C)(C(=O)N1CCN(CC1)Cc2ccc(Cl)cc2)[S](=O)(=O)c3ccc(cn3)C(F)(F)F	UER	1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-methyl-2-[5-(trifluoromethyl)pyridine-2-sulfonyl]propan-1-one
CN1CCC(CC1)c2ccc(Nc3ncc4ccc(cc4n3)c5cnn(C)c5)cc2	UES	~{n}-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine
NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)N[S](=O)(=O)Cc3ccccc3)cc1	UET	n-(benzylsulfonyl)-d-phenylalanyl-n-(4-carbamimidoylbenzyl)glycinamide
CC(C)(O)Cc1ccc(c(F)c1)c2ccc(cc2c3ccc(C#N)c(F)c3)C(=O)N4CC[C@@H](N)C4	UEU	4-[5-[(3~{r})-3-azanylpyrrolidin-1-yl]carbonyl-2-[2-fluoranyl-4-(2-methyl-2-oxidanyl-propyl)phenyl]phenyl]-2-fluoranyl-benzenecarbonitrile
O[P](O)(=O)O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	UEV	(1s,2r,3s,4s,5r,6s)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
CC(C)[C@@H]1N(Cc2ccc(cc2)C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4)CC16CCC6	UEW	n-(((r)-1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl)methyl)-4-(((s)-1-isopropyl-2-azaspiro[3.3]heptan-2-yl)methyl)benzamide
C[C@@H](Nc1ccc(Cl)nc1C(O)=O)c2cc(C)cc3C(=O)N(C)C(=Nc23)N4Cc5ccncc5C4	UEX	6-chloranyl-3-[[(1r)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxidanylidene-quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
Nc1cc([C@H](Cc2ccccc2)c3ccccc3)c4nn[nH]c4n1	UEY	7-[(1r)-1,2-diphenylethyl]-3h-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CC1(C)CCN(CC1)Cc2ccc3c(NC[C@]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)cccc3c2	UEZ	(r)-1-(6-(benzylamino)pyrimidin-4-yl)-3-(((6-((4,4-dimethylpiperidin-1-yl)methyl)naphthalen-1-yl)amino)methyl)piperidin-3-ol
CC(C)(CO[P](O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)CO	UF0	o-[(r)-hydroxy{[(3r)-3-hydroxy-4-{[3-({2-[(hydroxyacetyl)amino]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphoryl]-l-serine
O[C@H]1[C@H](F)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O	UF2	1-(2-deoxy-2-fluoro-5-o-phosphono-beta-d-arabinofuranosyl)pyrimidine-2,4(1h,3h)-dione
Clc1ccc2ncc3NC(=O)C(=O)Nc3c2c1	UF3	9-chloranyl-1,4-dihydropyrazino[2,3-c]quinoline-2,3-dione
COc1ccc(cn1)[C@H]2COc3cc(Cn4cnc5cc(cnc45)C#CC(C)(C)N)ccc3O2	UF4	4-(3-{[(2s)-2-(6-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl}-3h-imidazo[4,5-b]pyridin-6-yl)-2-methylbut-3-yn-2-amine
Clc1sc2c(c1)N(CN[S]2(=O)=O)C3CC3	UF5	6-chloranyl-4-cyclopropyl-2,3-dihydrothieno[3,2-e][1,2,4]thiadiazine 1,1-dioxide
OC[C@H]1[C@H](O)[C@@H](O)[C@H](O)CN1CCCCCCNc2cc(cc(c2)[N+]([O-])=O)c3ccncc3	UF6	(2s,3s,4s,5r)-2-(hydroxymethyl)-1-{6-[3-nitro-5-(pyridin-4-yl)anilino]hexyl}piperidine-3,4,5-triol
Nc1cc([C@H](CCN[C@H]2C[C@@H](c3ccccc3)c4ccccc24)c5ccccc5)c6nn[nH]c6n1	UF7	7-[(1r)-1-phenyl-3-{[(1s,3s)-3-phenyl-2,3-dihydro-1h-inden-1-yl]amino}propyl]-3h-[1,2,3]triazolo[4,5-b]pyridin-5-amine
O=C1C=C(OC(=C1)c2cccc3Sc4ccccc4Sc23)N5CCOCC5	UF8	2-morpholin-4-yl-6-thianthren-1-yl-pyran-4-one
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#Cc3ccccc3)c4c(N)ncnc24)C(O)=O	UF9	(2~{s})-2-azanyl-4-[[(2~{s},3~{s},4~{r},5~{r})-5-[4-azanyl-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid
Nc1cc([C@H](CCN[C@H]2CC[C@@H](CC2)c3ccccc3)c4ccccc4)c5nn[nH]c5n1	UFA	7-{(1r)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3h-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CO[C@@]1(CO[P](O)(O)=O)O[C@H]([C@H](F)[C@@H]1O)N2C=CC(=O)NC2=O	UFB	2'-f,4'-beta-ome uridine 5'-(dihydrogen phosphate)
Nc1cc([C@H](CCNC23CCC(CC2)(CC3)c4ccccc4)c5ccccc5)c6nn[nH]c6n1	UFD	7-{(1r)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3h-[1,2,3]triazolo[4,5-b]pyridin-5-amine
OC(=O)CCC1=C(CC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(CCC(O)=O)c3CC(O)=O)C(=C8CCC(O)=O)CC(O)=O)c(CC(O)=O)c7CCC(O)=O	UFE	fe(iii) uroporphyrin
S1[Fe]S[Fe](S[Fe]1)[S]23[Fe]S[Fe]S[Fe]2S[Fe]3	UFF	fe(7)-s(7) cluster
OC[C@H]1O[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1F	UFG	uridine-5'-diphosphate-4-deoxy-4-fluoro-alpha-d-galactose
Brc1cc(ccc1C=O)n2ccnc2	UFH	2-bromanyl-4-imidazol-1-yl-benzaldehyde
COc1ccc2C(=O)N(O)C(=O)c3cccc1c23	UFI	6-methoxy-2-oxidanyl-benzo[de]isoquinoline-1,3-dione
ONC(=O)CCCCCCC(=O)Nc1ccc(I)cc1	UFJ	n~1~-hydroxy-n~8~-(4-iodophenyl)octanediamide
O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc5O[C@@]6(Oc7cc(O)cc(O)c7[C@@H]([C@H]6O)c45)c8ccc(O)c(O)c8)c9ccc(O)c(O)c9)c2O[C@@H]1c%10ccc(O)c(O)c%10	UFK	cinnamtannin b1
OC[C@H]1O[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H](O)[C@@H](O)[C@@H]1O	UFM	uridine-5'-diphosphate-mannose
O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](OC4=C3[C@@H](O)CC5=C4[C@@H]6[C@@H](O)[C@](O5)(Oc7cc(O)cc(O)c67)c8ccc(O)c(O)c8)c9ccc(O)c(O)c9)c2O[C@@H]1c%10ccc(O)c(O)c%10	UFN	modified form of cinnamtannin b1 with sp3 hybridized c5'
CN1CCN(C)c2cc(CN)ccc12	UFO	1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(F)C(=O)NC2=O	UFP	5-fluoro-2'-deoxyuridine-5'-monophosphate
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(S)=O)[C@@H](O)[C@H]2O	UFQ	cytosine 5'-[gamma-thio]triphosphate
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C=O)C(=O)NC2=O	UFR	2'-deoxy-5-formyluridine 5'-(dihydrogen phosphate)
ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C(=O)c2ccc(NC(=O)CCCC#C)cc2	UFS	n~1~-(4-{4-[(hex-5-ynoyl)amino]benzene-1-carbonyl}phenyl)-n~8~-hydroxyoctanediamide
O[C@H]1[C@@H](F)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O	UFT	2'-deoxy-2'-fluorouridine 5'-(dihydrogen phosphate)
CC(C)(C)C1=CC=CC(=CNc2cc(ccc2N=Cc3cccc(c3O[Co])C(C)(C)C)C(=O)NCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)C1=O	UFU	cobalt streptavidin
Nc1cc(cc(Br)c1N)C(F)(F)F	UFV	3-bromo-5-(trifluoromethyl)benzene-1,2-diamine
Cc1cc(C)c(N2C[C@H](CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)N(C2=[Au])c5c(C)cc(C)cc5C)c(C)c1	UFW	 ((4s)-1,3-dimesityl-4-((5-((3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl)pentanamido)methyl)imidazolidin-2-yl)gold
C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(cc1)C#CC#CC2CC2)C(=O)NO	UFX	4-(4-cyclopropylbuta-1,3-diyn-1-yl)-n-[(2s,3s)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O	UFY	n-[(1r)-1-borono-3-methylbutyl]-nalpha-(pyrazine-2-carbonyl)-d-phenylalaninamide
[NH3+]Cc1ccccc1	UFZ	(phenylmethyl)azanium
Cc1ccc(CNC(=O)c2ccc(F)nc2)cc1	UG0	6-fluoranyl-n-[(4-methylphenyl)methyl]pyridine-3-carboxamide
NC(=O)c1ncn(c2ccncc2)c1N	UG1	5-amino-1-(pyridin-4-yl)-1h-imidazole-4-carboxamide
OCc1ccc(cc1)n2ccnc2c3ccccc3	UG2	[4-(2-phenylimidazol-1-yl)phenyl]methanol
O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O	UG3	bis[oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
NC(=O)c1ncn(c2cccnc2)c1N	UG4	5-amino-1-(pyridin-3-yl)-1h-imidazole-4-carboxamide
FC(F)(F)c1cn(cn1)c2ccc(C=O)cc2	UG5	4-[4-(trifluoromethyl)imidazol-1-yl]benzaldehyde
COC(=O)[C@H](CS)NC(C)=O	UG6	methyl n-acetyl-l-cysteinate
NC(=S)c1cccc(c1)c2cn(C3CCN(CC3)[S](=O)(=O)C(F)(F)F)c4cc(CNC(=O)C5CNC5)ccc24	UG7	n-{[3-(3-carbamothioylphenyl)-1-{1-[(trifluoromethyl)sulfonyl]piperidin-4-yl}-1h-indol-6-yl]methyl}azetidine-3-carboxamide
O=Cc1ccc(cc1)[S](=O)(=O)N2CCCCC2	UG8	4-piperidin-1-ylsulfonylbenzaldehyde
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(I)c3c(N)ncnc23)C(O)=O	UG9	(2~{s})-2-azanyl-4-[[(2~{s},3~{s},4~{r},5~{r})-5-(4-azanyl-5-iodanyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid
O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C(O)=O)O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	UGA	uridine-5'-diphosphate-glucuronic acid
O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C(O)=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	UGB	(2s,3r,4s,5r,6r)-6-[[[(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid
NC(=O)N[C@@H](O)C(O)=O	UGC	(2s)-(carbamoylamino)(hydroxy)ethanoic acid
O=C1C[C@H](N1)Oc2cccc(NC(=O)Cc3cncnc3)c2	UGD	n-(3-{[(2r)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide
O=Cc1ccc(cc1)[S](=O)(=O)N2CCCc3ccccc23	UGE	4-(3,4-dihydro-2~{h}-quinolin-1-ylsulfonyl)benzaldehyde
O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1F)C(O)=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	UGF	(2~{r},3~{s},4~{r},5~{r},6~{r})-6-[[[(2~{r},3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidany l)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3-fluoranyl-4,5-bis(oxidanyl)oxane-2-carboxylic acid
O=C(Cc1cncc2ccccc12)Nc3ccccc3	UGG	2-(isoquinolin-4-yl)-n-phenylacetamide
NCCCNCCS	UGH	wr-1065
Nc1cc(c(cn1)c2cc(nc(n2)N3CCCC3)N4CCOCC4)C(F)(F)F	UGI	5-(6-morpholin-4-yl-2-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
Nc1nc2sc(C#N)c(N)c2c(c3ccccc3Cl)c1C#N	UGJ	3,6-diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile
COc1cncc(F)c1N2C(=O)N(C)c3cnc4cc(OC)c(cc4c23)c5cn(C)nc5C	UGK	8-(1,3-dimethylpyrazol-4-yl)-1-(3-fluoranyl-5-methoxy-pyridin-4-yl)-7-methoxy-3-methyl-imidazo[4,5-c]quinolin-2-one
C[C@H](CCC(O)=O)NC(=O)c1cc[nH]n1	UGL	(4~{r})-4-(1~{h}-pyrazol-3-ylcarbonylamino)pentanoic acid
O=C(Cc1cncc(c1)C#N)Nc2cccnc2	UGM	2-(5-cyanopyridin-3-yl)-n-(pyridin-3-yl)acetamide
CC(C)CN1CCN(CC1)[S](=O)(=O)c2ccc(C)cc2	UGN	1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)c3ncccn3	UGO	(2r,3r,4r,5s)-2-(hydroxymethyl)-1-{6-[2-nitro-4-(pyrimidin-2-yl)anilino]hexyl}piperidine-3,4,5-triol
Cc1ccncc1NC(=O)Cc2cccc(c2)C#N	UGP	2-(3-cyanophenyl)-n-(4-methylpyridin-3-yl)acetamide
Cc1ccc(cc1)[S](=O)(=O)N2CCc3ccccc3C2	UGQ	2-(4-methylphenyl)sulfonyl-3,4-dihydro-1~{h}-isoquinoline
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#Cc3cnc4ccccc4c3)c5c(N)ncnc25)C(O)=O	UGR	(2~{s})-2-azanyl-4-[[(2~{s},3~{s},4~{r},5~{r})-5-[4-azanyl-5-(2-quinolin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid
COc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1	UGS	n-(4-methoxypyridin-2-yl)-2-(naphthalen-2-yl)acetamide
NC(=Nc1cccc(CO[C@@H]2CCNC2)c1)c3sccc3	UGT	n-[3-[[(3r)-pyrrolidin-3-yl]oxymethyl]phenyl]thiophene-2-carboximidamide
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O	UGU	(z)-7-[(1r,2r,3r,5s)-3,5-bis(oxidanyl)-2-[(e,3s)-3-oxidanyloct-1-enyl]cyclopentyl]hept-5-enoic acid
Clc1sc(CC(=O)Nc2cccnc2)cc1	UGV	2-(5-chlorothiophen-2-yl)-n-(pyridin-3-yl)acetamide
CC(C)(C)c1ccc(O)c(c1)C(C)(C)C	UGW	2,4-di~{tert}-butylphenol
CC(C)(C)CNC(=O)C[C@H]1CNC(=O)c2cc(cn12)c3cscc3	UGX	n-(2,2-dimethylpropyl)-2-[1-oxo-7-(thiophen-3-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide
N[C@@H](NC(N)=O)C(O)=O	UGY	(2s)-amino(carbamoylamino)ethanoic acid
COc1cc(ccc1CNCCN[S](C)(=O)=O)c2cccc(c2Cl)c3ccc4OCCOc4c3	UGZ	n-(2-((2'-chloro-3'-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-methoxy-[1,1'-biphenyl]-4-yl)(methyl)amino)ethyl)methanesulfonamide
C[C@@H]1C[C@@H]([C@@H](O)[C@H](O)O1)N(C)CC(=O)NC[C@H]2CN(C(=O)O2)c3ccc(c(F)c3)c4ccc(nc4)c5nnn(C)n5	UH0	~{n}-[[(5~{s})-3-[3-fluoranyl-4-[6-(2-methyl-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl]-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]-2-[methyl-[(2~{r},3~{r},4~{s},6~{r})-6-methyl-2,3-bis(oxidanyl)oxan-4-yl]amino]ethanamide
O=C(Cc1cccc(c1)C#N)Nc2cccnc2	UH1	2-(3-cyanophenyl)-n-(pyridin-3-yl)acetamide
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#Cc3[nH]c4ccccc4n3)c5c(N)ncnc25)C(O)=O	UH2	(2~{s})-2-azanyl-4-[[(2~{s},3~{s},4~{r},5~{r})-5-[4-azanyl-5-[2-(1~{h}-benzimidazol-2-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid
Cc1nc[nH]c1\C=C2/C(=O)Nc3ccc(cc23)C(N)=O	UH3	(3~{z})-3-[(4-methyl-1~{h}-imidazol-5-yl)methylidene]-2-oxidanylidene-1~{h}-indole-5-carboxamide
Cc1sc(NC(=O)Nc2cccnc2)cc1	UH4	n-(5-methylthiophen-2-yl)-n'-pyridin-3-ylurea
NCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1n2cc(nn2)c3ccccc3	UH5	3-aminopropyl 2-deoxy-2-(4-phenyl-1,2,3-triazol-1-yl)-alpha-d-mannopyranoside
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)CCSCC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c(F)c5)c6ccc(nc6)c7nnn(C)n7)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	UH6	(2r,3s,4r,5r,8r,10r,11r,12s,13s,14r)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-({3,4,6-trideoxy-3-[(2-{[2-({[(5s)-3-{(4m)-3-fluoro-4-[(6p)-6-(2-methyl-2h-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}amino)-2-oxoethyl]sulfanyl}ethyl)(methyl)amino]-beta-d-xylo-hexopyranosyl}oxy)-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-c-methyl-3-o-methyl-alpha-l-ribo-hexopyranoside
Cc1ccncc1NC(=O)Cc2cccc(Cl)c2	UH7	2-(3-chlorophenyl)-n-(4-methylpyridin-3-yl)acetamide
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1n2cc(nn2)c3cccnc3	UH8	methyl 2-deoxy-2-(4-(pyridine-3-yl))-1,2,3-triazol-1-yl)-alpha-d-mannopyranoside
O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2cccc(F)c2	UH9	[2-[2-[[2,2-bis(fluoranyl)-2-(3-fluorophenyl)ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid
C[C@@H](C(=O)Nc1cnccc1C)c2cccc(Cl)c2	UHA	(2r)-2-(3-chlorophenyl)-n-(4-methylpyridin-3-yl)propanamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)N4CCN(CC4)CC(=O)Nc5cccc6C(=O)NCc56	UHB	2-[4-[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-n-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide
CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O	UHC	~{s}-[2-[3-[[(2~{s})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylideneoctanethioate
CCCCCCCCCCCC1=C(O)C(=O)c2scnc2C1=O	UHD	6-hydroxy-5-undecyl-1,3-benzothiazole-4,7-dione
COc1ccc(NC(=O)[C@@H](S)CC(C)C)cc1	UHE	(s)-2-mercapto-n-(4-methoxyphenyl)-4-methylpentanamide
CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccc(C)cn1)C(C)C	UHF	n-((2r,4s)-2-butyl-5-methyl-4-(3-(5-methylpyridin-2-yl)ureido)-3-oxohexyl)-n-hydroxyformamide
C[C@@H](C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc23)c1	UHG	(2r)-2-(6-chloro-9h-carbazol-2-yl)propanoic acid
C[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C	UHH	(3alpha,5alpha,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxychol-1-en-24-amide
CN1C=C(c2ccccc2C1=O)c3cc(ccc3OCC4CC4)[S](C)(=O)=O	UHI	(4p)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-2-methylisoquinolin-1(2h)-one
C[S](=O)(=O)Nc1ccc(cc1)c2cncc(/C=C/3SC(=N)NC/3=O)c2	UHJ	n-[4-(5-{(z)-[(2e)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}pyridin-3-yl)phenyl]methanesulfonamide
CC(C)C[C@H](S)C(=O)Nc1ccc(C)cc1	UHK	(s)-2-mercapto-4-methyl-n-(p-tolyl)pentanamide
COCCc1oc(N)nn1	UHL	5-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine
O=C(NCc1csnc1)c2ccccc2OCC#N	UHM	2-(cyanomethoxy)-n-[(1,2-thiazol-4-yl)methyl]benzamide
O=Cc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)N3CCCC3	UHN	4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde
N[S](=O)(=O)c1ccc(CCN(Cc2cccc(NCC(O)=O)c2)[S](=O)(=O)c3ccccc3)cc1	UHO	2-[[3-[[phenylsulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]amino]ethanoic acid
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)Cc4cn(CC(=O)N[C@H](CO)[C@H](O)c5ccc(cc5)[N+]([O-])=O)nn4)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	UHP	(2r,3s,4r,5r,8r,10r,11r,12s,13s,14r)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-({3,4,6-trideoxy-3-[{[1-(2-{[(1r,2r)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}-2-oxoethyl)-1h-1,2,3-triazol-4-yl]methyl}(methyl)amino]-beta-d-xylo-hexopyranosyl}oxy)-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-c-methyl-3-o-methyl-alpha-l-ribo-hexopyranoside
CN(C)C1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2	UHQ	4-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzaldehyde
NC[C@H]1CCCCO1	UHR	[(2r)-oxan-2-yl]methanamine
CCC(=O)N([C@@H](C(=O)NC(C)(C)C)c1cccnc1)c2cc(on2)C(C)(C)C	UHS	n-[(1r)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-n-(5-tert-butyl-1,2-oxazol-3-yl)propanamide
CN(C1CCCCC1)[S](=O)(=O)c2ccc(C=O)cc2	UHT	~{n}-cyclohexyl-4-methanoyl-~{n}-methyl-benzenesulfonamide
OC[C@H]1[C@H](O)[C@@H](O)[C@H]2N[C@@H]12	UHU	(1~{s},2~{s},3~{s},4~{s},5~{s})-4-(hydroxymethyl)-6-azabicyclo[3.1.0]hexane-2,3-diol
CCC(=O)N([C@@H](C(=O)Nc1ccc(OC)cc1C)c2cccnc2)c3cc(on3)C(C)(C)C	UHV	n-(5-tert-butyl-1,2-oxazol-3-yl)-n-[(1r)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
CN1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2	UHW	4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde
COc1ccc(cc1)c2c([nH]c3nc(N)nc(N)c23)c4ccc(F)cc4	UHX	6-(4-fluorophenyl)-5-(4-methoxyphenyl)-7h-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CCC(=O)N([C@@H](C(=O)Nc1c(C)cccc1CC)c2cccnc2)c3ccc(nc3)C(C)C	UHY	n-[(1r)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]-n-[6-(propan-2-yl)pyridin-3-yl]propanamide
C[S](=O)(=O)Oc1cc(C=O)ccc1[N+]([O-])=O	UHZ	(5-methanoyl-2-nitro-phenyl) methanesulfonate
C[C@H](COC(=O)Nc1cc2ccccc2cn1)[C@H]3OC(=O)[C@H]4CCCN4C(=O)c5coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]3CC=C)n5	UI0	(2r)-2-[(3s,4r,5e,10e,12e,14s,16r,23s,26ar)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-4-(prop-2-en-1-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1h,3h,22h-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate
NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c4cc(ccc4c2)C(N)=N)cc1	UI1	6-[(z)-amino(imino)methyl]-n-[4-(aminomethyl)phenyl]-4-(pyrimidin-2-ylamino)-2-naphthamide
NC(=N)c1ccc2cccc(Nc3ncccn3)c2c1	UI2	8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide
COc1ccc2ccc(cc2c1c3cnn(c3)[S](C)(=O)=O)C(N)=N	UI3	7-methoxy-8-[1-(methylsulfonyl)-1h-pyrazol-4-yl]naphthalene-2-carboximidamide
Oc1ccc(cc1)c2ccccn2	UI4	4-pyridin-2-ylphenol
N[C@@H]1C[C@H](O)[C@@H](O)[C@@H]1CO	UI5	(1~{s},2~{s},3~{s},4~{r})-4-azanyl-3-(hydroxymethyl)cyclopentane-1,2-diol
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)CC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c(F)c5)c6ccc(nc6)c7nnn(C)n7)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	UI6	2-{[(2s,3r,4s,6r)-2-{[(2r,3s,4r,5r,8r,10r,11r,12s,13s,14r)-2-ethyl-3,4,10-trihydroxy-13-{[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadecan-11-yl]oxy}-3-hydroxy-6-methyloxan-4-yl](methyl)amino}-n-{[(5s)-3-{(4m)-3-fluoro-4-[(6p)-6-(2-methyl-2h-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide (non-preferred name)
CC(=O)Nc1cccc(CO)c1	UI7	n-[3-(hydroxymethyl)phenyl]ethanamide
O[B]12N=Cc3ccccc3N1Cc4ccccc24	UI8	7-$l^{3}-oxidanyl-12~{h}-[2,1]benzazaborolo[2,1-a][1,3,2]benzodiazaborinine
Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C[C@H](CNC(=O)CCl)OC4=O	UI9	2-chloro-n-{[(5s)-3-{(4m)-3-fluoro-4-[(6p)-6-(2-methyl-2h-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide
C[C@H](CN)NC(O)=O	UIA	[(2~{r})-1-azanylpropan-2-yl]carbamic acid
CC[C@@H]1[C@@H]2[C@@H]([C@@H](N(C)C2(C)C)c3ccc(cc3)C(N)=N)C(=O)N1Cc4ccc5OCOc5c4	UIB	(1r,3as,4r,8as,8br)-4-{5-(phenyl[1,3]dioxol-5-ylmethyl)-4-ethyl-2,3,3-trimethyl-6-oxo-octahydro-pyrrolo[3,4-c]pyrrol-1-yl}-benzamidine
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)[S](=O)(=O)c4ccc(CO)cc4	UIC	(3as,5r,6ar)-hexahydro-2h-cyclopenta[b]furan-5-yl {(1s,2r)-1-benzyl-2-hydroxy-3-[{[4-(hydroxymethyl)phenyl]sulfonyl}(isobutyl)amino]propyl}carbamate
CCOC(=O)\C=C\c1ccc(N)cc1	UID	ethyl (e)-3-(4-aminophenyl)prop-2-enoate
N[S](=O)(=O)c1ccc(CN(Cc2cccc(NCC(O)=O)c2)[S](=O)(=O)c3ccccc3)cc1	UIE	2-[[3-[[phenylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]amino]ethanoic acid
CC1CC(C(OC(=O)c2ccccc2)C(O1)OC(=O)c3ccccc3)N(C)CC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c(F)c5)c6ccc(nc6)c7nnn(C)n7	UIF	[(2~{s},3~{s},4~{r},6~{r})-4-[[2-[[(5~{s})-3-[3-fluoranyl-4-[6-(2-methyl-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl]-2-oxidanylidene-1,3-oxazolidin-5-yl]methylamino]-2-oxidanylidene-ethyl]-methyl-amino]-6-methyl-2-(phenylcarbonyloxy)oxan-3-yl] benzoate
Nc1nc(N)c2c([nH]c(c3ccc(Br)cc3)c2c4ccccc4)n1	UIH	6-(4-bromophenyl)-5-phenyl-7h-pyrrolo[2,3-d]pyrimidine-2,4-diamine
C[S](=O)(=O)N(Cc1ccc(cc1)[S](N)(=O)=O)Cc2cccc(NCC(O)=O)c2	UII	2-[[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]amino]ethanoic acid
Cc1onc(n1)c2ccc(NCCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c(c2)[N+]([O-])=O	UIJ	(2r,3r,4r,5s)-2-(hydroxymethyl)-1-(6-{[(4p)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-nitrophenyl]amino}hexyl)piperidine-3,4,5-triol
CN(Cc1cccc(C)c1)c2ncnc3[nH]c(cc23)c4ccc(CO)cc4	UIK	[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7~{h}-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol
CC(C)C[C@H](CN)NC(O)=O	UIL	[(2~{r})-1-azanyl-4-methyl-pentan-2-yl]carbamic acid
CC(C)C(=O)Nc1ccc(cc1)c2n(C)c3ncnc(N)c3c2c4ccc(Oc5nccc(C)n5)cc4	UIM	n-[4-(4-amino-7-methyl-5-{4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7h-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylpropanamide
CC[C@@H](c1ccccc1)C2=C(O)C3=C(CCCCCC3)OC2=O	UIN	5,6,7,8,9,10-hexahydro-4-hydroxy-3-(1-phenylpropyl)cycloocta[b]pyran-2-one
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)c3ccnc(n3)N4CCOCC4	UIO	(2r,3r,4r,5s)-2-(hydroxymethyl)-1-[6-({(4m)-4-[2-(morpholin-4-yl)pyrimidin-4-yl]-2-nitrophenyl}amino)hexyl]piperidine-3,4,5-triol
CC[C@@H]1[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C(=O)N1Cc4ccc5OCOc5c4)c6ccc(cc6)C(N)=N	UIP	(1r,3as,4r,8as,8br)-4-(2-benzo[1,3]dioxol-5-ylmethyl-1-ethyl-3-oxo-decahydro-pyrrolo[3,4-a]pyrrolizin-4-yl)-benzamidine
CC(C)[C@@H]1[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C(=O)N1Cc4ccc5OCOc5c4)c6ccc(cc6)C(N)=N	UIQ	(1r,3as,4r,8as,8br)-4-(2-benzo[1,3]dioxol-5-ylmethyl-1-isopropyl-3-oxo-decahydro-pyrrolo[3,4-a]pyrrolizin-4-yl)-benzamidine
NC(=N)c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@@H]4CCCN24)[C@@H](C5CC5)N(Cc6ccc7OCOc7c6)C3=O	UIR	(1r,3as,4r,8as,8br)-4-(2-benzo[1,3]dioxol-5-yl-1-cyclopropyl-3-oxo-decahydro-pyrrolo[3,4-a]pyrrolizin-4-yl)-benzamidine
CCN(CC)c1cccc(NC(C)=O)c1	UIS	n-[3-(diethylamino)phenyl]ethanamide
CCCCCC[C@@H](O)C(O)=O	UIT	(2r)-2-oxidanyloctanoic acid
CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCCn4cc(nn4)c5cccc(NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc6ccc(O)cc6)NC(C)=O)c5)C(=O)O[C@]13C)OC	UIU	n-acetyl-l-tyrosyl-n-[(3m)-3-(1-{4-[(3as,4r,7s,9r,10r,11r,13r,15r,15ar)-4-ethyl-7-fluoro-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-d-xylo-hexopyranosyl]oxy}dodecahydro-2h-oxacyclotetradecino[4,3-d][1,3]oxazol-1(4h)-yl]butyl}-1h-1,2,3-triazol-4-yl)phenyl]-l-methioninamide
Cn1cc(CN(C)C(=O)C2CCCCC2)cn1	UIV	~{n}-methyl-~{n}-[(1-methylpyrazol-4-yl)methyl]cyclohexanecarboxamide
CNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)c3cc(F)cc(Br)c3)c1	UIW	5-(3-bromo-5-fluorobenzamido)-n-methyl-6-(2-methylanilino)pyridine-3-carboxamide
CC(=O)O[C@H]1CC(C)(C)[C](=[C@@]=[CH]\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1	UIX	[(1~{s},5~{r})-3,3,5-trimethyl-5-oxidanyl-4-[(3~{e},5~{e},7~{e},9~{e},11~{e},13~{e},15~{e},17~{e})-3,7,12,16-tetramethyl-18-[(1~{s},4~{s},6~{r})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]cyclohexyl] ethanoate
CCOCc1ccc(C)c(Nc2oc(cn2)c3ccc(cc3)N4CCNC4=O)c1	UIY	ab-8939
NC(=N)c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@@H]4CCCN24)[C@H](Cc5ccccc5)N(Cc6ccc7OCOc7c6)C3=O	UIZ	(1r,3as,4r,8as,8br)-4-(2-benzo[1,3]dioxol-5-ylmethyl)-1-benzyl-3-oxo-decahydro-pyrrolo[3,4-a]pyrrozilin-4-yl-benzamidine
Fc1cc(F)cc(c1)[C@@H](N(C2CC2)C(=O)C=C)C(=O)NC3CCCC3	UJ0	n-[(1r)-1-[3,5-bis(fluoranyl)phenyl]-2-(cyclopentylamino)-2-oxidanylidene-ethyl]-n-cyclopropyl-prop-2-enamide
CCC(=O)N([C@@H](C(=O)Nc1c(C)cccc1CC)c2cccnc2)c3cc([nH]n3)C(C)(C)C	UJ1	n-(5-tert-butyl-1h-pyrazol-3-yl)-n-[(1r)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
CO[C@H](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)c4ccccc4	UJ2	2-[(~{s})-methoxy-(4-phenylphenyl)methyl]-3~{h}-benzimidazole-5-carboxylic acid
CC(C)[C@H](NC(=O)Nc1ccc2C(=O)NCc2c1)c3oc4ccc(F)cc4c3C	UJ3	1-[(1s)-1-(5-fluoranyl-3-methyl-1-benzofuran-2-yl)-2-methyl-propyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)urea
CCC(=O)N([C@@H](C(=O)Nc1ccc(OC)cc1C)c2cccnc2)c3ccc(cc3)[C@H](C)OC	UJ4	n-{4-[(1s)-1-methoxyethyl]phenyl}-n-[(1r)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
CO[C@H](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)C(C)C	UJ5	2-[(~{s})-methoxy-(4-propan-2-ylphenyl)methyl]-3~{h}-benzimidazole-5-carboxylic acid
OC(=O)c1c(C[C@@H]2C(=O)Nc3ccccc23)ccc4OCOc14	UJ6	5-{[(3s)-2-oxo-2,3-dihydro-1h-indol-3-yl]methyl}-1,3-benzodioxole-4-carboxylic acid
C[C@H]1N=C(O[C@H]1c2ccccc2)N3CCN([C@@H](C3)C(=O)NCc4sccc4)C(=O)[C@@H](CC5CCCCC5)NC6CCCCC6	UJ7	(2s)-1-(n,3-dicyclohexyl-d-alanyl)-4-[(4r,5s)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-n-[(thiophen-2-yl)methyl]piperazine-2-carboxamide
CC(C)c1ccc(cc1)[C@H](O)c2[nH]c3ccccc3n2	UJ8	(~{s})-1~{h}-benzimidazol-2-yl-(4-propan-2-ylphenyl)methanol
CO\N=C(/C(=O)N[C@H](CO)[C@H]1SC[C@@H](C[N+]2(C)CCCC2)C(=N1)C(O)=O)c3csc(N)n3	UJ9	cefepime (open)
Clc1ccc2oc(nc2c1)N3CCN([C@@H](C3)C(=O)NCc4sccc4)C(=O)[C@@H](CC5CCCCC5)NC6CCCCC6	UJA	(2s)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-(n,3-dicyclohexyl-d-alanyl)-n-[(thiophen-2-yl)methyl]piperazine-2-carboxamide
C[C@@H]1COC[C@@H](C)N1C2=CC(=O)N3CC[C@H](N(Cc4sc(Cl)cc4)C3=N2)C(F)(F)F	UJB	(2s)-1-[(5-chloro-2-thienyl)methyl]-8-[(3r,5r)-3,5-dimethylmorpholin-4-yl]-2-(trifluoromethyl)-3,4-dihydro-2h-pyrimido[1,2-a]pyrimidin-6-one
CNC(=O)c1cc(NC(=O)c2cc(F)cc(c2)C(F)(F)F)c3[C@@H](NC(=O)c3c1)c4ccccc4C	UJC	(1s)-7-[3-fluoro-5-(trifluoromethyl)benzamido]-n-methyl-1-(2-methylphenyl)-3-oxo-2,3-dihydro-1h-isoindole-5-carboxamide
OC(=O)C1SCCS1	UJD	1,3-dithiolane-2-carboxylic acid
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N[C@H]3CCNC3	UJE	5-((3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl)-n-((s)-pyrrolidin-3-yl)pentanamide
NCCc1ccc(Oc2ccc(O)cc2)c(I)c1	UJF	4-[4-(2-azanylethyl)-2-iodanyl-phenoxy]phenol
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C(N([C@H]7CCCS7)c2cc1C)C(=O)NC(=O)N6	UJG	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4s)-5-{7,8-dimethyl-2,4-dioxo-5-[(2r)-tetrahydrothiophen-2-yl]-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2h)-yl}-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
CON1C=CC(=O)c2ccccc12	UJH	1-methoxy-4-oxoquinoline
O[Sb](O)(O)O	UJI	tetrakis(oxidanyl)antimony
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C(N(C7SCCS7)c2cc1C)C(=O)NC(=O)N6	UJJ	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4s)-5-[5-(1,3-dithiolan-2-yl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2h)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
Cc1ccccc1n2cc(nn2)C(O)=O	UJK	1-(2-methylphenyl)-1,2,3-triazole-4-carboxylic acid
CNC[C@@H]1OCCc2ccsc12	UJL	1-[(7~{s})-5,7-dihydro-4~{h}-thieno[2,3-c]pyran-7-yl]-~{n}-methyl-methanamine
OC(=O)[C@@H]1CCCS1	UJM	(2s)-thiolane-2-carboxylic acid
O[P](O)(=O)C[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](OCc2ccccc2)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O	UJN	[oxidanyl-[(2s,3r,5s,6s)-4-phenylmethoxy-2,3,5,6-tetraphosphonooxy-cyclohexyl]oxy-phosphoryl]methylphosphonic acid
CCCCCCCCCCCC\C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC	UJO	~{n}-[(~{z},2~{s},3~{r})-1,3-bis(oxidanyl)heptadec-4-en-2-yl]dodecanamide
OC(=O)[C@H]1CCCS1	UJP	(2r)-thiolane-2-carboxylic acid
OC(=O)C1c2ccccc2Oc3ccccc13	UJQ	9~{h}-xanthene-9-carboxylic acid
N[C@@H](CSc1ncc(I)cn1)C=O	UJR	(2~{r})-2-azanyl-3-(5-iodanylpyrimidin-2-yl)sulfanyl-propanal
Oc1ccc(cc1C(=O)n2cc3ccccc3c2)C(=O)n4cc5ccccc5c4	UJS	(4-hydroxy-1,3-phenylene)bis[(2h-isoindol-2-yl)methanone]
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCCO)CC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O	UJT	(2~{r},3~{r},4~{s},5~{r})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{r},3~{r},4~{s},5~{r})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-(3-oxidanylpropyl)amino]methyl]oxolane-3,4-diol
CCc1[nH]nc(C(=O)Nc2ccc(cc2)[C@H]3CNCCO3)c1C	UJU	5-ethyl-4-methyl-~{n}-[4-[(2~{s})-morpholin-2-yl]phenyl]-1~{h}-pyrazole-3-carboxamide
COc1ccc2cn(cc2c1)C(=O)c3cc(ccc3O)C(=O)n4cc5cccc(F)c5c4	UJV	[5-(4-fluoro-2h-isoindole-2-carbonyl)-2-hydroxyphenyl](5-methoxy-2h-isoindol-2-yl)methanone
NCCc1sc(cc1c2ccccc2)C(N)=N	UJW	5-(2-azanylethyl)-4-phenyl-thiophene-2-carboximidamide
CCOC(=O)C1=C(NC(C)=O)Oc2cc(O)ccc2[C@@H]1c3cccnc3	UJX	 ethyl 2-acetamido-7-hydroxy-4-(pyridin-3-yl)-4h-chromene-3-carboxylate
Oc1ccc(cc1C(=O)n2cc3ccc(OCCC[PH](c4ccccc4)(c5ccccc5)c6ccccc6)cc3c2)C(=O)n7cc8ccccc8c7	UJY	[2-hydroxy-5-(2h-isoindole-2-carbonyl)phenyl]{5-[3-(triphenyl-lambda~5~-phosphanyl)propoxy]-2h-isoindol-2-yl}methanone
FC(F)(F)c1cc(Br)c2nc[nH]c2c1	UJZ	4-bromanyl-6-(trifluoromethyl)-1~{h}-benzimidazole
C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C(O)=O)[C@@]1(C)CCc3cocc3	UK0	(4~{a}~{r},5~{s},6~{r},8~{a}~{r})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid
CCC[C@H](n1c2ccc(cc2cc1C(=O)N3CCc4nn(c5cc(C)c(F)c(C)c5)c(N6C=CN(C6=O)c7ccc8n(C)ncc8c7F)c4[C@@H]3C)N9CCOC(C)(C)C9)C%10=NOC(=O)N%10	UK1	3-{(1s)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4s)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1h-indazol-5-yl)-2-oxo-2,3-dihydro-1h-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridine-5-carbonyl}-1h-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4h)-one
Cc1ccc(cc1[N+]([O-])=O)B(O)O	UK2	(4-methyl-3-nitro-phenyl)-oxidanyl-oxidanylidene-boron
CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCCn4cc(nn4)c5cccc(NC(=O)[C@@H](CCSC)NC(=O)[C@@H](Cc6ccc(O)cc6)NC(=O)[C@@H](CCCCN)NC(=O)[C@H]7CCCN7C(=O)[C@@H](CO)NC(=O)[C@@H](Cc8c[nH]c9ccccc89)NC(=O)CN(CCCCNC(=O)c%10cccc(O)c%10O)C(=O)c%11cccc(O)c%11O)c5)C(=O)O[C@]13C)OC	UK3	(2~{r})-~{n}-[(2~{r})-6-azanyl-1-[[(2~{r})-1-[[(2~{r})-1-[[3-[1-[4-[(1~{s},2~{r},5~{s},7~{r},8~{r},9~{r},11~{r},13~{r},14~{r})-8-[(2~{s},3~{r},4~{s},6~{r})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-5-fluoranyl-9-methoxy-1,5,7,11,13-pentamethyl-4,6,12,16-tetrakis(oxidanylidene)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]butyl]-1,2,3-triazol-4-yl]phenyl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]-1-[(2~{r})-2-[[(2~{r})-2-[2-[[2,3-bis(oxidanyl)phenyl]carbonyl-[4-[[2,3-bis(oxidanyl)phenyl]carbonylamino]butyl]amino]ethanoylamino]-3-(1~{h}-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidine-2-carboxamide
OC(=O)c1ccc2nc(CN3CCC(CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[C@@H]6CCO6)c2c1	UK4	2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2s)-oxetan-2-yl]methyl}-1h-benzimidazole-6-carboxylic acid
ON1C=CC(=O)c2ccccc12	UK5	1-oxidanylquinolin-4-one
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)C=C	UK6	sclareol
NCc1ccc2c(c1)n(CCO)cc2c3cccc(c3)C(N)=S	UK7	3-[6-(aminomethyl)-1-(2-hydroxyethyl)-1h-indol-3-yl]benzene-1-carbothioamide
OC(=O)c1ccc(OCc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]nc4)cc1	UK8	4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{h}-pyrazol-4-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid
Oc1ccc2C(=O)C=C(Oc2c1O)c3ccccc3	UK9	7,8-bis(oxidanyl)-2-phenyl-chromen-4-one
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCC(c4ccccc4)c5ccccc5)nc(nc23)C(=O)NCCNC(=O)NC6CCN(CC6)c7ccccn7	UKA	6-(2,2-diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(ethylcarbamoyl)-3,4-dihydroxy-oxolan-2-yl]-n-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
OC(=O)c1ccc(OCc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]cc4)cc1F	UKB	4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{h}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]-2-fluoranyl-benzoic acid
CCN1c2nc(OC)ccc2n3c(C)cnc3c4cccnc14	UKC	8-ethyl-6-methoxy-3-methyl-8h-1,3a,7,8,9-pentaaza-dibenzo[e,h]azulene
N[C@@H](Cn1cc(nn1)[P](O)(O)=O)C(O)=O	UKD	3-(4-phosphono-1h-1,2,3-triazol-1-yl)-l-alanine
COc1ccc2oc(nc2c1)C(O)=O	UKE	5-methoxy-1,3-benzoxazole-2-carboxylic acid
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)c3noc(n3)C4CCC4	UKF	(2r,3r,4r,5s)-1-(6-{[(4p)-4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-nitrophenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
Clc1sc(cc1Br)[S](=O)(=O)Nc2cccc(c2)c3[nH]nnn3	UKG	4-bromanyl-5-chloranyl-~{n}-[3-(1~{h}-1,2,3,4-tetrazol-5-yl)phenyl]thiophene-2-sulfonamide
OB(O)c1ccc(cc1)[N+]([O-])=O	UKH	p-nitrophenylboronic acid
CN(C)CCN[S](=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc4[nH]c(C)cc4c3)n2)c1	UKI	sulfatinib
[O-][N+](=O)c1cc(ccc1Oc2cc(F)cc(Br)c2)[S](=O)(=O)C(F)F	UKJ	1-(3-bromo-5-fluorophenoxy)-4-[(difluoromethyl)sulfonyl]-2-nitrobenzene
Nc1ccc(Oc2ccccc2)nc1	UKK	6-phenoxy-3-pyridinamine
CCCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	UKL	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxohexadecyl)sulfanyl]ethyl}amino)propyl]amino}butyl dihydrogen diphosphate (non-preferred name)
CCC[C@H](O)[S](O)(=O)=O	UKM	(1r)-1-hydroxybutane-1-sulfonic acid
FC1=C(NC(=O)NC1=O)C(=O)OCc2ccc(Cl)cc2	UKN	(4-chlorophenyl)methyl 5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
NC1=NC(=O)N(C=C1C#CCN[S](=O)(=O)C2CC2)[C@H]3CCCS3	UKO	~{n}-[3-[4-azanyl-2-oxidanylidene-1-[(2~{r})-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide
CC(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](=O)(=O)N[C@@H](Cc2cccc(c2)C(N)=N)C(=O)N3CCN(CC3)C(=O)CCN	UKP	[2,4,6-triisopropyl-phenylsulfonyl-l-[3-amidino-phenylalaninyl]]-n'-beta-alaninyl-piperazine
OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H]2O[C@@H]12	UKQ	(1r,6s)-5beta-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2beta,3beta,4alpha-triol
OC(=O)C1(CCCC1)CN2C[C@H](CN3CCC(CC3)CC[S](=O)(=O)c4ccc(F)cc4)[C@H](C2)c5cccc(F)c5	UKR	1-{[(3s,4s)-3-({4-[2-(4-fluorobenzene-1-sulfonyl)ethyl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid
CCC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CCCc2ccccc2)B(O)O	UKS	[(1r)-4-phenyl-1-{[n-(pyrazine-2-carbonyl)-d-norvalyl]amino}butyl]boronic acid
OC[C@H]1[C@H](O)C[C@@H](O)[C@@H](O)[C@@H]1O	UKT	(1r,2r,3r,4s,5r)-4-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol
CC(C)[C@H](O)[C@@H](O)C(=O)N[P](O)(=O)O[C@@H]1C[C@H](O)[C@@H](O1)n2cnc3c(N[P](O)(=O)O[C@H]4[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)ncnc23	UKU	[(2s,3r,4s,5s,6r)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-n-[9-[(2r,3s,5r)-5-[[[(2r,3s)-4-methyl-2,3-bis(oxidanyl)pentanoyl]amino]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]purin-6-yl]phosphonamidic acid
COc1cccc(c1)/C=C/2SC(=S)NC/2=O	UKV	(5z)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#C)C(=O)N=O	UKW	4-ethynyl-n-[(1s,2r)-2-hydroxy-1-(oxocarbamoyl)propyl]benzamide
CC[C@H](N1CCCC1=O)C(N)=O	UKX	(2s)-2-(2-oxidanylidenepyrrolidin-1-yl)butanamide
N[C@@H](Cn1nncc1[P](O)(O)=O)C(O)=O	UKY	3-(5-phosphono-1h-1,2,3-triazol-1-yl)-l-alanine
CCC[C@@H](NC(=O)c1cccc2NC(=O)Cc12)[C@@H](O)c3cccc(Cl)c3C	UKZ	n-((1s,2r)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl)-2-oxoindoline-4-carboxamide
CCn1nc(CC)c(CC)c1C2CCN(CC2)C[C@H]3CN(C[C@@H]3c4cccc(F)c4)CC5(CCCC5)C(O)=O	UL0	1-{[(3s,4s)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1h-pyrazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid
COc1ccc(cc1OC)\C=C\2SC(=S)NC\2=O	UL1	(5z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CCC[C@@H](NC(=O)c1ccc2OC(=O)Nc2c1)[C@@H](O)c3ccccc3C	UL2	n-((1s,2r)-1-hydroxy-1-(o-tolyl)pentan-2-yl)-2-oxo-2,3-dihydrobenzo[d]oxazole-5-carboxamide
CCOc1ccc(cc1NC(=O)c2cccc(c2)C(O)=O)C(C)=O	UL4	3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid
CNC(=O)c1cc(cc(Cc2ccccc2)n1)C(=O)N[C@H]3C[C@@H]3C	UL5	~{n}2-methyl-~{n}4-[(1~{s},2~{s})-2-methylcyclopropyl]-6-(phenylmethyl)pyridine-2,4-dicarboxamide
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@@H]2COCCO2	UL6	[(2s)-1,4-dioxan-2-yl]methyl 2-acetamido-2-deoxy-beta-d-glucopyranoside
OC1CCN(CC1)C2CCN(CC2)Cc3cc(Cl)cc(Br)c3O	UL7	1-{1-[(3-bromo-5-chloro-2-hydroxyphenyl)methyl piperidin-4-yl}piperidin-4-ol]
CCNC(=O)c1ccc(O[C@@H](C)c2ccccc2)c(c1)c3cn(C)nn3	UL8	~{n}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-[(1~{s})-1-phenylethoxy]benzamide
C=CCN=C=S	UL9	3-isothiocyanatoprop-1-ene
CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)CCCC(=O)C[C@H](C)c2coc(n2)c3coc(n3)c4coc(\C=C\C[C@H](OC)[C@H]1C)n4)[C@@H](C)CCC(=O)[C@@H](C)C(OC(C)=O)C(C)C=CN(C)CO	ULA	ulapualide a
Cc1[nH]c(nn1)c2ccccc2OCc3ccccc3	ULB	3-methyl-5-(2-phenylmethoxyphenyl)-4~{h}-1,2,4-triazole
COc1cccc(n1)N(C)C(=S)Oc2ccc3CCCCc3c2	ULC	~{o}-(5,6,7,8-tetrahydronaphthalen-2-yl) ~{n}-(6-methoxypyridin-2-yl)-~{n}-methyl-carbamothioate
O[C@H]1c2c(CC1(F)F)c(O[C@H]3C[C@H](C3)C#N)ccc2[S](=O)(=O)C(F)(F)F	ULD	cis-3-({(1s)-7-[dihydroxy(trifluoromethyl)-lambda~4~-sulfanyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1h-inden-4-yl}oxy)cyclobutane-1-carbonitrile
CNC(=O)c1cc(cc(n1)[C@@H](C)c2ccccc2)C(=O)NC3CC3	ULE	~{n}4-cyclopropyl-~{n}2-methyl-6-[(1~{s})-1-phenylethyl]pyridine-2,4-dicarboxamide
O[C@H]1[C@H]2[C@H](F)C[C@]1(CO[P](O)(O)=O)O[C@H]2N3C=CC(=O)NC3=O	ULF	[(1r,3r,4r,5r,7s)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-5-fluoro-7-hydroxy-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
O[C@@H]1CCc2c(Oc3cc(F)cc(F)c3)ccc(c12)C(F)(F)F	ULG	(1r)-4-(3,5-difluorophenoxy)-7-(trifluoromethyl)-2,3-dihydro-1h-inden-1-ol
CNC(=O)C1=CC(=CN([C@H](C)c2ccccc2)C1=O)C(=O)NC3CC3	ULH	~{n}5-cyclopropyl-~{n}3-methyl-2-oxidanylidene-1-[(1~{r})-1-phenylethyl]pyridine-3,5-dicarboxamide
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	ULI	tetracontane
COc1ccc(OC)c(NC(=O)c2nnn(Cc3ccc(Br)cc3F)c2N)c1	ULJ	5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-n-(2,5-dimethoxyphenyl)-1h-1,2,3-triazole-4-carboxamide
CNC(=O)c1cc(cc(n1)[C@@H](O)c2ccccc2)C(=O)N[C@H]3C[C@@H]3C	ULK	~{n}2-methyl-~{n}4-[(1~{s},2~{s})-2-methylcyclopropyl]-6-[(~{s})-oxidanyl(phenyl)methyl]pyridine-2,4-dicarboxamide
CC(C)OC(=O)Nc1ccc(cc1)C2=NN([C@@H](C2)c3ccccc3)C(=O)c4ccc(Br)cc4	ULL	propan-2-yl {4-[(5s)-1-(4-bromobenzoyl)-5-phenyl-4,5-dihydro-1h-pyrazol-3-yl]phenyl}carbamate
O[C@@H]1[C@H](F)Cc2c(OC3CC(F)(F)C3)cnc(c12)C(F)(F)F	ULM	(6r,7s)-4-[(3,3-difluorocyclobutyl)oxy]-6-fluoro-1-(trifluoromethyl)-6,7-dihydro-5h-cyclopenta[c]pyridin-7-ol
CNC(=O)c1cc(cc(n1)[C@@H](C)c2ccccc2)C(=O)NC3[C@@H]4COC[C@H]34	ULN	~{n}2-methyl-~{n}4-[(1~{r},5~{s})-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1~{s})-1-phenylethyl]pyridine-2,4-dicarboxamide
CCCCCCCCC[P](=O)(C(C)C)C(C)C	ULO	nonyl(oxo)di(propan-2-yl)-lambda~5~-phosphane
CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@@H]1N=Cc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O	ULP	(2s,3s,4r,5r,6r)-5-(acetylamino)-6-{[(r)-{[(s)-{[(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxy-4-{[(1e)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}tetrahydro-2h-pyran-2-carboxylic acid (non-preferred name)
CNC(=O)c1cc(cc(n1)[C@@H](OC)c2ccccc2)C(=O)NC3[C@H]4COC[C@@H]34	ULQ	6-[(~{s})-methoxy(phenyl)methyl]-~{n}2-methyl-~{n}4-[(1~{s},5~{r})-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide
CC[C@H]1CN(CCN1)c2ccc(c(F)c2)C(=O)Nc3cn4cc(C)nc4cn3	ULR	4-[(3~{s})-3-ethylpiperazin-1-yl]-2-fluoranyl-~{n}-(2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide
O[C@@H]1CCc2c(Oc3cc(F)cc(c3)C#N)cnc(c12)C(F)(F)F	ULS	3-fluoro-5-{[(7r)-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5h-cyclopenta[c]pyridin-4-yl]oxy}benzonitrile
OC(=O)c1ccc(OCc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]cc4)cc1	ULT	4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{h}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid
Nc1ncnc2n(cnc12)[C@H]3O[C@@H](CN(CCCNC(=O)CCN=[N]=N)CC#Cc4nc5c(N)ncnc5n4[C@H]6O[C@@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O	ULU	~{n}-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{r},3~{r},4~{s},5~{r})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]propyl]-3-[(azanylidene-$l^{4}-azanylidene)amino]propanamide
Nc1nccn2c(nc(c3ccc(cc3)C(=O)Nc4cc(ccn4)C(F)(F)F)c12)[C@@H]5CC[C@H]6COC(=O)N6C5	ULV	4-{8-amino-3-[(6r,8as)-3-oxohexahydro-3h-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-n-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CC(C)CCCC(\C)=C/CCC(/C)=C\COC(=O)CCN1C(=O)CCC1=O	ULW	[(2~{z},6~{z})-3,7,11-trimethyldodeca-2,6-dienyl] 3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]propanoate
OCc1ccc(NC[C@]2(CCN(Cc3c[nH]c4ccccc34)C2)Cc5ccc(cc5)C(F)(F)F)c(c1)[N+]([O-])=O	ULX	[4-({[(3r)-1-[(1h-indol-3-yl)methyl]-3-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methyl}amino)-3-nitrophenyl]methanol
COc1cc(ccc1c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n5ccnc(N)c25)C(=O)Nc6cc(ccn6)C(F)(F)F	ULY	4-{8-amino-3-[(6r,8as)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-n-[4-(trifluoromethyl)pyridin-2-yl]benzamide
Brc1ccc2[nH]cc(CCc3ccnc(n3)N4CCOCC4)c2c1	ULZ	4-[4-[2-(5-bromanyl-1~{h}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine
C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O	UM0	(2s)-2-[[(2r)-2-[(2s,3r,4r,5s,6r)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoic acid
C[C@@H](NC(=O)[C@@H](C)NC(=O)CN)C(O)=O	UM1	(2r)-2-[[(2r)-2-(2-aminoethanoylamino)propanoyl]amino]propanoic acid
CCCCNC(=O)[C@H](C)N	UM2	(2s)-2-amino-n-butyl-propanamide
OC[C@H]1O[C@H](C[C@@H]1O[P](O)(O)=O)N2C=CC(=O)NC2=O	UM3	2'-deoxyuridine 3'-monophosphate
Nc1nccn2c(nc(c3ccc(cc3OC4CC4)C(=O)Nc5cc(ccn5)C(F)(F)F)c12)[C@@H]6CC[C@H]7CCC(=O)N7C6	UM4	4-{8-amino-3-[(6r,8as)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-(cyclopropyloxy)-n-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CCNC(=O)c1ccc(OCc2ccccn2)c(c1)c3cn(C)nn3	UM5	n-ethyl-3-(1-methyl-1h-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide
F[C@@H]1CCN(C1)C2=NC(=O)N(c3ccccc3)c4cc(Cl)ccc24	UM6	7-chloranyl-4-[(3r)-3-fluoranylpyrrolidin-1-yl]-1-phenyl-quinazolin-2-one
COC(=O)[C@@H]1CCCNN1	UM7	methyl (3s)-hexahydropyridazine-3-carboxylate
Cn1cc(nn1)c2cc(cc(Cc3ccccc3)n2)C(=O)NC4CC4	UM8	2-benzyl-n-cyclopropyl-6-(1-methyl-1h-1,2,3-triazol-4-yl)isonicotinamide
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCC(C)(C)C(C)=O	UM9	2,2-dimethyl-3-oxobutyl 2-acetamido-2-deoxy-beta-d-glucopyranoside
C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(O)=O	UMA	uridine-5'-diphosphate-n-acetylmuramoyl-l-alanine
CNC(=O)c1cc(cc(Cc2ccccc2)n1)C(=O)N[C@@H]3C[C@@H](O)C3	UMB	6-benzyl-n4-((1r,3r)-3-hydroxycyclobutyl)-n2-methylpyridine-2,4-dicarboxamide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2CCC(=O)NC2=O	UMC	2'-deoxy-5'-uridylic acid
CCNC(=O)c1cc(nc(c1)c2cn(C)nn2)[C@@H](C)c3ccccc3	UME	n-ethyl-2-(1-methyl-1h-1,2,3-triazol-4-yl)-6-(1-phenylethyl)isonicotinamide
OC[C@H]1O[C@H]([C@H](F)[C@@H]1O[P](O)(O)=O)N2C=CC(=O)NC2=O	UMF	2'-fluoro-2'-deoxyuridine 3'-monophosphate
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3CO)Oc4ccc5C(=CC(=O)Oc5c4)C	UMG	methyl-umbellifertl-n-acetyl-chitotriose
COc1ccc2ncc(cc2c1)C(O)=O	UMH	6-methoxyquinoline-3-carboxylic acid
OCc1ccc(NC[C@]2(CCN(Cc3c[nH]c4ccccc34)C2)Cc5cccc(c5)C(F)(F)F)cc1[N+]([O-])=O	UMI	[4-({[(3r)-1-[(1h-indol-3-yl)methyl]-3-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methyl}amino)-2-nitrophenyl]methanol
CC(C)(C)c1cc(n(Cc2ccccc2)n1)C(O)=O	UMJ	1-benzyl-3-tert-butyl-1h-pyrazole-5-carboxylic acid
OC1(CCNCC1)c2ccc(Br)cc2	UMK	4-(4-bromophenyl)piperidin-4-ol
C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O	UML	uridine 5'diphospho n-acetyl muramoyl-l-alanyl-d-glutamyl-l-lysine
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1Cc2cccc(OCCCCOC(=O)[C@@H]3CCC[N@@](N3)C1=O)c2	UMM	tert-butyl [(2s)-1-{[(3s,17s)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate
OC[C@@]1(CCc2ccccc12)NC(=O)CN3Cc4ccc(cc4C3=O)c5nc(NC6CCOCC6)ncc5Cl	UMN	2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{h}-isoindol-2-yl]-~{n}-[(1~{s})-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]ethanamide
CO[C@]1(CO[P](O)(O)=O)O[C@H]([C@H](F)[C@@H]1O)N2C=CC(=O)NC2=O	UMO	2'-f-4'-ome u
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O	UMP	2'-deoxyuridine 5'-monophosphate
CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	UMQ	undecyl-maltoside
CN=[S@](=O)(N1[C@@H]2CCC[C@H]1C(=O)N(C[C@@H]2C=C)Cc3ccccn3)c4cc(Cl)cc(Cl)c4	UMR	(1s,5s,6r)-10-[s-[3,5-bis(chloranyl)phenyl]-n-methyl-sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
C[Se][C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O	UMS	2'-methylselenyl-2'-deoxyuridine-5'-phosphate
C1CN(CCO1)c2nccc(CCc3c[nH]c4ccccc34)n2	UMT	4-[4-[2-(1~{h}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine
CCNC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCOC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56	UMU	1-[[(2~{r},3~{s},4~{r},5~{r})-5-[8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea
COC(=O)Cc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N	UMV	methyl (6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)acetate
CC(C)(O)CN1CC[C@H](N)C1	UMW	1-[(3~{s})-3-azanylpyrrolidin-1-yl]-2-methyl-propan-2-ol
C[C@H]1C[C@]2(CO[P](O)(O)=O)O[C@H]([C@H]1[C@@H]2O)N3C=CC(=O)NC3=O	UMX	[(1r,3r,4r,5s,7s)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-7-hydroxy-5-methyl-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(F)c4ccc(cc14)C#N	UMY	7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenoxy}-5-fluoro-8-methylnaphthalene-2-carbonitrile
C(Cc1c[nH]c2ccccc12)c3ccncn3	UMZ	3-(2-pyrimidin-4-ylethyl)-1~{h}-indole
N[C@@H](CCCC(O)=O)C(O)=O	UN1	2-aminohexanedioic acid
N[C@@H](CC(O)O)C(O)=O	UN2	2-amino-4,4-dihydroxybutanoic acid
Cn1nc(cc1N[S](O)(=O)=O)c2ccccc2	UN3	(2-methyl-5-phenyl-2h-pyrazol-3-yl)-sulfamic acid
Nc1nc2[nH]cnc2c(OC[C@H]3CCC(=O)N3)n1	UN4	5-{[(2-amino-9h-purin-6-yl)oxy]methyl}-2-pyrrolidinone
CNC(=O)[C@@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)CCc3cccc(N[S](O)(=O)=O)c3	UN5	{3(s)-methylcarbamoyl-2-[3-(3-sulfoamino-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinolin-7-yl}-sulfamic acid
O[S](=O)(=O)Nc1cccc(CCC(=O)NCc2cccc(N[S](O)(=O)=O)c2)c1	UN6	(3-{[3-(3-sulfoamino-phenyl)-propionylamino]-methyl}-phenyl)-sulfamic acid
CNC(=O)[C@@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)CCc3cccc(c3)C(O)=O	UN7	3-[3-(3(s)-methylcarbamoyl-7-sulfoamino-3,4,-dihydro-1h-isoquinolin-2-yl)-3-oxo-propyl]-benzoic acid
CCCCN1C(=O)N(Cc2ccccc2F)C(=O)c3[nH]c(Cc4ccc(N[S](=O)(=O)c5cn(C)cn5)cc4)nc13	UN8	n-(4-{[3-butyl-1-(2-fluorobenzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl]methyl}phenyl)-1-methyl-1h-imidazole-4-sulfonamide
OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O	UN9	n-[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]glycine
CCCCCCCCCCC=O	UNA	undecanal
Cc1ccc(N[S](=O)(=O)c2cccc3ccccc23)c(O)c1CC(=O)NCc4ccc(cc4)C(N)=N	UNB	n-(4-carbamimidoyl-benzyl)-2-[2-hydroxy-6-methyl-3-(naphthalene-1-sulfonylamino)-phenyl]-acetamide
NC1=C(NC(=O)NC1=O)[N+]([O-])=O	UNC	5-amino-6-nitropyrimidine-2,4(1h,3h)-dione
CCCCCCCCCCC	UND	undecane
COc1cc(Br)cc2cc(oc12)C(O)=O	UNE	5-bromo-7-methoxy-1-benzofuran-2-carboxylic acid
CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c2ccccc2	UNH	({1-[1-carbamoyl-phenyl-methyl)-carbamoyl]-methyl}-aminooxalyl)-butylcarbamoyl)-3-methyl-butylcarbamoyl)-cyclohexyl-methyl)-carbamic acid isobutyl ester
OC1=C([C@@H](C2CC2)c3cccc(N[S](=O)(=O)c4ccc(cc4)C#N)c3)C(=O)OC5=C1CCCCCC5	UNI	4-cyano-n-(3-cyclopropyl(5,6,7,8,9,10-hexahydro-4-hydroxy-2-oxo-cycloocta[b]pyran-3-yl)methyl)phenyl benzensulfonamide
OC(=O)c1oc2ccc(Br)cc2c1	UNJ	5-bromo-1-benzofuran-2-carboxylic acid
CC[C@H](N)C(O)=O	UNK	unknown
N[C@@H]1CC[C@@H](CC1)Nc2cc(Br)cc3cc(oc23)C(O)=O	UNM	7-[(cis-4-aminocyclohexyl)amino]-5-bromo-1-benzofuran-2-carboxylic acid
C[C@H](Nc1ncnc2cc(F)c(F)cc12)C(c3ccccc3)c4ccccc4	UNN	(6,7-difluoro-quinazolin-4-yl)-(1-methyl-2,2-diphenyl-ethyl)-amine
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P@](O)(=O)N[P](O)(O)=O)N2C=CC(=O)NC2=O	UNP	5'-o-[(r)-hydroxy{[(s)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]uridine
N[C@H]1CC[C@@H](CC1)Nc2cncc(n2)c3ccc4oc(cc4c3)C(O)=O	UNQ	5-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}-1-benzofuran-2-carboxylic acid
C[n+]1cccc(CC(O)([P](O)(O)=O)[P](O)(O)=O)c1	UNR	3-(2-hydroxy-2,2-diphosphonoethyl)-1-methylpyridinium
Cc1cc(Oc2ccc(F)cc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N	UNS	7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]-4-fluorophenoxy}-5,8-dimethylnaphthalene-2-carbonitrile
Cc1oc(nc1CCCc2ccc(C[C@H](n3nccn3)C(O)=O)cc2)c4ccccc4	UNT	(2s)-3-{4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl}-2-(2h-1,2,3-triazol-2-yl)propanoic acid
NC(=O)c1ccccc1	UNU	benzamide
O[P](O)(=O)C1(Cc2cccnc2C1)[P](O)(O)=O	UNV	6,7-dihydro-5h-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid)
Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CC(=O)N5CCCc6ccccc6C5)C(=O)c4c3	UNW	6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-3~{h}-isoindol-1-one
COc1ccc(c(F)c1)c2ccc3C(=O)N(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2	UNY	(2~{r})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{h}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{n}-oxidanyl-butanamide
COc1ccc(c(F)c1)c2ccc3C(=O)N(CC[C@@](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2	UNZ	(2~{s})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{h}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{n}-oxidanyl-butanamide
CC(=O)n1cc(N(C(C)=O)c2cc(O)ccc2C)c3ccccc13	UO1	n-(1-acetyl-1h-indol-3-yl)-n-(5-hydroxy-2-methylphenyl)acetamide
C[C@H](N)C(=O)Nc1ccc2n[nH]c(c3cccc(c3)[S](=O)(=O)N(C)C)c2c1	UO2	(2~{s})-2-azanyl-~{n}-[3-[3-(dimethylsulfamoyl)phenyl]-2~{h}-indazol-5-yl]propanamide
CCCCCCSc1nc(O)[n](Cc2cccnc2)c(S)n1	UO3	4-hexylsulfanyl-1-(pyridin-3-ylmethyl)-6-sulfanyl-1$l^{4},3,5-triazacyclohexa-1,3,5-trien-2-ol
Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(CC4CC4)c5ccc(cc15)C#N	UO4	5-(cyclopropylmethyl)-7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenoxy}-8-methylnaphthalene-2-carbonitrile
Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CC(=O)N5CCc6ccccc6CC5)C(=O)c4c3	UO5	6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{h}-isoindol-1-one
Cc1nc(N=Nc2ccc(cc2[S](O)(=O)=O)[S](O)(=O)=O)c(CO[P](O)(O)=O)c(C=O)c1O	UO6	4-[(e)-[4-methanoyl-6-methyl-5-oxidanyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzene-1,3-disulfonic acid
CC(C)[C@@H]1NC(=O)C\C=C\c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](C)NC1=O	UO7	(2r,5s,11s,14s,18e)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
NC1=NC(=S)c2ncn(C3CCCCC3)c2N1	UO8	2-azanyl-9-cyclohexyl-3~{h}-purine-6-thione
CC(C)C[C@H](NC(=O)OCC(C)(C)[S@@](=O)c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O	UO9	(2~{s})-2-[[(2~{s})-4-methyl-2-[[2-methyl-2-[oxidanyl(phenyl)-$l^{3}-sulfanyl]propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid
CO[C@@H]1[C@H](O)[C@](CO[P](O)(O)=O)(OC)O[C@H]1N2C=CC(=O)NC2=O	UOA	[(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3-hydroxy-2,4-dimethoxytetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)
CO[C@@H]1[C@H](O)[C@@](CO[P](O)(O)=O)(OC)O[C@H]1N2C=CC(=O)NC2=O	UOB	2'-ome,4'beta-ome uridine 5'-(dihydrogen phosphate)
CCCCCCCCCC(C)=O	UOC	undecan-2-one
CC(C)[C@@H]1NC(=O)C(C)(C)\C=C\c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](C)NC1=O	UOD	(2r,5s,11s,14s,18e)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone
C[C@@H](N1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(=O)N[C@H](CO)c5cccc(n5)N6CCN(C)CC6	UOE	(2~{r})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{h}-isoindol-2-yl]-~{n}-[(1~{s})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide
OC(=O)[C@H]1CCCN1C(=O)Nc2cc(Cl)cc(Cl)c2c3ccccc3	UOF	1-[(4,6-dichloro[1,1'-biphenyl]-2-yl)carbamoyl]-d-proline
CC(C)[C@@H]1OC(=O)C(C)(C)\C=C\c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](C)NC1=O	UOG	(2r,5s,11s,14s,18e)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone
COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(cc3C2=O)c4nc(Nc5cnn(C)n5)ncc4Cl	UOH	(2~{r})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{h}-isoindol-2-yl]-~{n}-[(1~{s})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide
Cc1cc(on1)C(=O)Nc2ccncc2	UOI	3-methyl-n-(pyridin-4-yl)-1,2-oxazole-5-carboxamide
C[C@@H]1NC(=O)[C@@H](OC(=O)C(C)(C)\C=C\c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]4CCC[N@](N4)C1=O)C5CCC5	UOJ	(2r,5s,11s,14s,18e)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone
COc1ccc2[nH]cc(CC#N)c2c1	UOK	2-(5-methoxy-1~{h}-indol-3-yl)ethanenitrile
CCNC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN(C)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56	UOL	1-[[(2~{r},3~{s},4~{r},5~{r})-5-[8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea
CC(C)c1ccc(CC(=O)N2CCN(CC2)c3ccc(cn3)C#N)cc1	UOM	6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile
COc1ccc2n(c(Cl)nc2c1)c3ccc(C=O)cc3	UON	4-(2-chloranyl-5-methoxy-benzimidazol-1-yl)benzaldehyde
Nc1ncnc2n([C@H](O)[C@H](O)[C@H](O)CCO[P](O)(=O)O[P](O)(=O)OC[C@@H]3O[C@@H](O)[C@@H](O)[C@@H]3O)c(Br)nc12	UOO	(3r,4r,5r)-5-(6-amino-8-bromo-9h-purin-9-yl)-3,4,5-trihydroxypentyl [(2s,3s,4s,5r)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
CC(C)c1ccc(NC(=O)N2CCN(C=C2)c3ccc(nn3)C#N)cc1	UOP	4-(6-cyanopyridazin-3-yl)-n-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2h)-carboxamide
CCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@@H]([C@@H](O)[C@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	UOQ	undeca-2-one coenzyme a
OC(=O)c1cc(ccc1Cl)n2cccc2	UOR	2-chloro-5-(1h-pyrrol-1-yl)benzoic acid
CC(C)c1ccc(CC(=O)N2CCN(CC2)c3cnc(Cl)cn3)cc1	UOS	1-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one
COc1ccc2nc(Cl)n(c3ccc(C=O)cc3)c2c1	UOT	4-(2-chloranyl-6-methoxy-benzimidazol-1-yl)benzaldehyde
CNCc1ccc(OCc2ccccc2OCc3ccc(Cl)cc3)cc1	UOU	1-[4-[[2-[(4-chlorophenyl)methoxy]phenyl]methoxy]phenyl]-n-methyl-methanamine
Cc1ccc(cc1)c2ccc(NC(=O)N3CCC4(CCO4)CC3)cc2	UOV	n-(4'-methyl[1,1'-biphenyl]-4-yl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide
COc1cc(ccn1)[C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl	UOW	(2~{r})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{h}-isoindol-2-yl]-~{n}-[(1~{s})-1-(2-methoxypyridin-4-yl)-2-oxidanyl-ethyl]propanamide
N[C@@H](C[Se-]=O)C(O)=O	UOX	3-(oxido-lambda~4~-selanyl)-l-alanine
CC(C)(C)C[C@H](NC(=O)c1ccc(Oc2ccccc2)nc1)C(O)=O	UOY	4-methyl-n-(6-phenoxypyridine-3-carbonyl)-l-leucine
Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H](O)[C@@H](O)[C@@H]4O)O3)c(nc12)c5ccccc5	UOZ	[(2r,3s,5r)-5-(6-amino-8-phenyl-9h-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2r,3s,4s,5r)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
CCC[C@H]/1[C@H](O)C(=O)C[C@H](O)\C(CC(=C/1C(O)=O)/C(O)=O)=C/C	UP0	(1~{z},3~{r},4~{s},7~{s},8~{z})-8-ethylidene-4,7-bis(oxidanyl)-5-oxidanylidene-3-propyl-cyclononene-1,2-dicarboxylic acid
OC[C@H]1O[C@H](O[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@H]2O)N3C=CC(=O)NC3=O)[C@@H](F)[C@H](O)[C@H]1O	UP1	uridine-5'-diphosphate-2-deoxy-2-fluorogalactose
OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CC(O)=O)c3CCC(O)=O	UP2	uroporphyrinogen iii
OC(=O)CCc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(CCC(O)=O)c5CC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c1CC(O)=O	UP3	3,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
CC(C)(C)CC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(O)=O	UP4	n-(3,5-dichlorobenzene-1-carbonyl)-5,5-dimethyl-l-norleucine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=CC(=O)NC5=O)[C@@H](O)[C@H]3O	UP5	p1-(adenosine-5'-p5-(uridine-5')pentaphosphate
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2N=CC(=O)NC2=O	UP6	6-aza uridine 5'-monophosphate
Nc1cccc(C(O)=O)c1C(O)=O	UP8	3-aminobenzene-1,2-dicarboxylic acid
CN1CCN(CC1)C(=O)[C@H]2CCc3c(C2)[nH]c4c(cc(F)c(N5CCC[C@H](C5)N6CCN(C)C6=O)c34)C(N)=O	UP9	(2s)-6-fluoro-5-[(3s)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-2-(4-methylpiperazine-1-carbonyl)-2,3,4,9-tetrahydro-1h-carbazole-8-carboxamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4N5C=CC(=O)NC5=O)[C@@H](O)[C@H]3O	UPA	uridylyl-2'-5'-phospho-adenosine
C\C=C/1[C@@H](C)C(=O)NC/1=C/C2=N\C(=C/c3[nH]c(\C=C4/NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O	UPB	3-[5-[(~{z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(~{z})-[5-[(~{z})-[(4~{r})-3-ethyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1~{h}-pyrrol-3-yl]propanoic acid
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O	UPC	2'-deoxy-5'-o-[(r)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]uridine
COc1ccc(NC(=O)C2CCN(CC2)C(C)=O)cn1	UPD	1-acetyl-n-(6-methoxypyridin-3-yl)piperidine-4-carboxamide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NCCc3ccccc3)C(=O)NC2=O	UPE	2'-deoxy-5-[(2-phenylethyl)carbamoyl]uridine 5'-(dihydrogen phosphate)
OC[C@H]1O[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](F)[C@@H](O)[C@H]1O	UPF	uridine-5'-diphosphate-2-deoxy-2-fluorogalactose
OC[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1O	UPG	uridine-5'-diphosphate-glucose
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)N3[C@H]4CC[C@@H]3COC4	UPH	(2r,3r,4r,5s)-2-(hydroxymethyl)-1-(6-{2-nitro-4-[(1r,5s)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}hexyl)piperidine-3,4,5-triol
OC(=O)CCc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(CC(O)=O)c5CCC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c1CC(O)=O	UPI	3-[(1z,9z)-3,8,13,18-tetrakis(2-hydroxy-2-oxoethyl)-7,12,17-tris(3-hydroxy-3-oxopropyl)-21,23-dihydroporphyrin-2-yl]propanoic acid
CN(C(=O)C1CCN(CC1)C(C)=O)c2ccccc2	UPJ	1-acetyl-n-methyl-n-phenylpiperidine-4-carboxamide
Oc1cc(ccc1C=O)n2ccnc2c3ccccc3	UPK	2-(hydroxymethyl)-5-(2-phenylimidazol-1-yl)phenol
CCCCCCCCCCCCCC(CCCCCCCCC)CCCCCCCCCCC	UPL	unknown branched fragment of phospholipid
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(=O)CO)C(O)=O	UPM	uridine-5'-diphosphate-n-1-hydrooxy-ethanoyl muramaic acid
CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@H](O)[C@@H]1OC(=C)C(O)=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	UPN	2-{[(2r,3r,4r,5r,6r)-3-(acetylamino)-2-{[(s)-{[(r)-{[(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-4-yl]oxy}prop-2-enoic acid
COc1cccc(c1)c2cc(nc(N)n2)N3CCc4cc(OC)c(OC)cc4C3	UPO	4-(6,7-dimethoxy-3,4-dihydro-1~{h}-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P@](O)(=O)Oc2ccccc2)N3C=CC(=O)NC3=O	UPP	phenyl-uridine-5'-diphosphate
Cc1cn(cn1)c2ccc(C=O)cc2	UPQ	4-(4-methylimidazol-1-yl)benzaldehyde
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)(O)N[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O	UPR	2'-deoxyuridine-5'-alpha,beta-aminophosphorane-triphosphate
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=S)N2C=CC(=O)NC2=O	UPS	2'-deoxy-5'-o-thiophosphonouridine
OC[C@H]1O[C@H]([C@@H]2O[P@](O)(=S)O[C@H]12)N3C=CC(=O)NC3=O	UPT	1-[(2r,3ar,4r,6r,6ar)-2-hydroxy-6-(hydroxymethyl)-2-sulfidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4(1h,3h)-dione
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)N4C=CC(=O)NC4=O	UPU	[(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl hydrogen (s)-phosphate
CC(C)(C)C(=O)OCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O	UPV	2'-o-{[(2,2-dimethylpropanoyl)oxy]methyl}uridine 5'-(dihydrogen phosphate)
OC(=O)CNC(=O)c1nc(Nc2ccc(cc2)[N+]([O-])=O)ccc1O	UPW	n-[3-hydroxy-6-(4-nitroanilino)pyridine-2-carbonyl]glycine
CC(=N\Nc1[nH]ccn1)/c2ccc(NC(=O)c3[nH]c4c(cccc4[N+]([O-])=O)c3)cc2	UPX	n-{4-[(1e)-n-1h-imidazol-2-ylethanehydrazonoyl]phenyl}-7-nitro-1h-indole-2-carboxamide
CCOC(=O)C1=C(C)N2NC(=O)C=C2N=C1	UPZ	ethyl 7-methyl-2-oxidanylidene-1,3-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(\C)CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CCC=C(C)CCC=C(C)CCC=C(C)C	UQ	coenzyme q10, (2z,6e,10z,14e,18e,22e,26z)-isomer
COC1=C(OC)C(=O)C(=CC1=O)C	UQ0	2,3-dimethoxy-5-methyl-1,4-benzoquinone
COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)C	UQ1	ubiquinone-1
COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)CCC=C(C)C	UQ2	ubiquinone-2
C[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	UQ3	s-{(3s,5r,9r)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2r)-2-hydroxypropanethioate
OC(=O)CCNc1ccc(c2nonc12)[N](=O)=O	UQ4	n-(7-nitro-2,1,3-benzoxadiazol-4-yl)-beta-alanine
COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C	UQ5	2,3-dimethoxy-5-methyl-6-(3,11,15,19-tetramethyl-eicosa-2,6,10,14,18-pentaenyl)-[1,4]benzoquinone
COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC	UQ6	5-(3,7,11,15,19,23-hexamethyl-tetracosa-2,6,10,14,18,22-hexaenyl)-2,3-dimethoxy-6-methyl-benzene-1,4-diol
COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C	UQ7	ubiquinone-7
COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CCC=C(C)C	UQ8	ubiquinone-8
COC1=C(OC)C(=O)C(=C(C)C1=O)C/C=C(C)/CC\C=C(C)\CC/C=C(C)/CC\C=C(C)/CC/C=C(C)/CC\C=C(C)\CC/C=C(C)/CC\C=C(C)/CCC=C(C)C	UQ9	ubiquinone-9
CCC1(C(=O)NC(=O)NC1=O)c2ccccc2	UQA	5-ethyl-5-phenylpyrimidine-2,4,6(1h,3h,5h)-trione
NC[C@H](O)c1ccc(F)cc1	UQB	(1r)-2-amino-1-(4-fluorophenyl)ethanol
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23	UQC	cortisone
Cc1ccc(cc1)c2ncnc(Nc3ccc(cc3Cl)C(N)=N)c2O	UQD	3-chloro-4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide
ONC(=O)[C@H](Cc1ccc(O)cc1)n2cc(CN[S](=O)(=O)c3sc(cc3)c4ccccn4)nn2	UQE	(2~{s})-3-(4-hydroxyphenyl)-~{n}-oxidanyl-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]propanamide
NC(=N)NCCCN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56	UQF	1-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{r},3~{r},4~{s},5~{r})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]propyl]guanidine
Cc1ccc(cc1)c2ncnc(Nc3ccc(cc3)C(N)=N)c2O	UQG	4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2cc(cc(c2)c3cccnn3)C4CC4	UQH	(2r,3r,4r,5s)-1-(6-{[(5m)-3-cyclopropyl-5-(pyridazin-3-yl)phenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
Clc1cc(Cl)cc(c1)[S@](=N)(=O)N2[C@@H]3CCC[C@H]2C(=O)N(C[C@@H]3C=C)Cc4ccccn4	UQI	(1s,5s,6r)-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
Cn1cc(C(N)=O)c(n1)C(F)F	UQJ	3-(difluoromethyl)-1-methyl-1h-pyrazole-4-carboxamide
CC(C)(NC(=O)C(O)=O)C(O)=O	UQK	n-oxalyl-alpha-methylalanine
CN(C)CCc1c(C)[nH]c2ccc(Cl)cc12	UQL	2-(5-chloranyl-2-methyl-1~{h}-indol-3-yl)-n,n-dimethyl-ethanamine
CC(=O)Nc1ccc(CC(N)=O)cc1	UQM	n-[4-(2-amino-2-oxoethyl)phenyl]acetamide
Cc1ccc(cc1Br)n2ccnc2c3ccccc3Br	UQN	1-(3-bromanyl-4-methyl-phenyl)-2-(2-bromophenyl)imidazole
CC(C)C[C@H](NC(=O)OCC(C)(C)[S](=O)(=O)c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	UQO	(1s,2s)-2-[(n-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-l-leucyl)amino]-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Fc1ccccc1CNc2c[nH]nc2	UQS	n-[(2-fluorophenyl)methyl]-1h-pyrazol-4-amine
CC(=O)Nc1ccccc1CC(O)=O	UQV	[2-(acetylamino)phenyl]acetic acid
CC[C@@H](OC(=O)C=C)C(=O)NCCc1c[nH]c2ccccc12	UQW	[(2r)-1-[2-(1h-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate
CNC(=O)[C@H]1Cc2c(CN1C(=O)[C@@H](Cc3cccc(C)c3)NC(=O)c4ccc5[nH]ncc5c4)[nH]c6ccccc26	UQX	(3r)-2-[n-(1h-indazole-5-carbonyl)-3-methyl-d-phenylalanyl]-n-methyl-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxamide
CNC1(CCCC1)C(N)=O	UQY	1-(methylamino)cyclopentane-1-carboxamide
CCCN([C@H](C(=O)NCc1ccc2OCOc2c1)c3cccc(O)c3)C(=O)C=C	UQZ	~{n}-[(1~{s})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{n}-propyl-prop-2-enamide
Oc1ccc(/C=C/CCC(=O)\C=C\c2ccc(O)cc2)cc1	UR0	1,7-bis(4-hydroxyphenyl)hepta-1,6-dien-3-one
Cc1cc(F)cc(c1)[S](N)(=O)=O	UR1	3-fluoro-5-methylbenzene-1-sulfonamide
CN(CCCC1CCCCC1)C(=O)[C@H](CCC(O)=O)NC(=O)N(CC(O)=O)Cc2ccc(O[P](O)(O)=O)cc2	UR2	4-[3-carboxymethyl-3-(4-phosphonooxy-benzyl)-ureido]-4-[(3-cyclohexyl-propyl)-methyl-carbamoyl]butyric acid
CN1C(=O)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O	UR3	3-methyluridine-5'-monophoshate
COCC(=O)Nc1scc(n1)c2ccccc2	UR4	2-methoxy-n-(4-phenyl-1,3-thiazol-2-yl)acetamide
OC(=O)[C@H]1NC[C@H]2[C@@H]1ONC2=O	UR5	(+)-3-hydroxy-4,5,6,6a-tetrahydro-3ah-pyrrolo[3,4-d]isoxazole-6-carboxylic acid
Cc1ccc(C[S](N)(=O)=O)cc1F	UR7	1-(3-fluoro-4-methylphenyl)methanesulfonamide
OC(=O)[C@@H]1NC[C@@H]2[C@H]1ONC2=O	UR8	(-)-3-hydroxy-4,5,6,6a-tetrahydro-3ah-pyrrolo[3,4-d]isoxazole-6-carboxylic acid
COC(=O)\C=C\C(O)=O	UR9	monomethyl fumarate
O=C1NC=CC(=O)N1	URA	uracil
BrC1=CNC(=O)NC1=O	URB	5-bromopyrimidine-2,4(1h,3h)-dione
O=C1NC(=O)C2=C(N1)NC(=O)N2	URC	uric acid
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)CC2=O	URD	1-((2r,3r,4s,5r)-tetrahydro-3,4-dihydroxy-5-(hydroxymethyl)furan-2-yl)pyridine-2,4(1h,3h)-dione
NC(N)=O	URE	urea
FC1=CNC(=O)NC1=O	URF	5-fluorouracil
N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(cc2)C(=O)c3ccccc3	URH	~{n}-[[4-(phenylcarbonyl)phenyl]methyl]-4-sulfamoyl-benzamide
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O	URI	uridine
Cc1nccc(n1)N2CCCc3nc(ccc23)C4(CC4)NC(=O)c5ccc(F)cc5	URJ	4-fluoro-n-{1-[5-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]cyclopropyl}benzamide
COc1cccc(CNC(=O)[C@@H](OC(=O)C=C)c2ccc(cc2)[N+]([O-])=O)c1OC	URK	[(1s)-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-oxidanylidene-ethyl] prop-2-enoate
CC(C)C[C@H](N)CNC(O)=O	URL	[(2~{s})-2-azanyl-4-methyl-pentyl]carbamic acid
OC[C@H]1O[C@H](C[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@H]1O	URM	(((2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)methyl)phosphonic (((2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric) anhydride
NC1=C(N)C(=O)NC(=O)N1	URN	5,6-diaminopyrimidine-2,4(1h,3h)-dione
OC(=O)\C=C\c1c[nH]cn1	URO	(2e)-3-(1h-imidazol-4-yl)acrylic acid
NC(=O)NCCC(O)=O	URP	n-(aminocarbonyl)-beta-alanine
C[C@@H](CNC(N)=O)C(O)=O	URQ	(2s)-3-(carbamoylamino)-2-methylpropanoic acid
CC(C)C[C@H](NC(=O)OCC(C)(C)[S](=O)c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	URR	n~2~-(ethoxycarbonyl)-n-{(1s,2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-l-leucinamide
NC(=S)Nc1ccccc1	URS	n-phenylthiourea
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](OC[P](O)(O)=O)C=C3F	URT	({[(2r,5r)-5-(6-amino-9h-purin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxy}methyl)phosphonic acid
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CNC(=O)C[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(O)=O)N3C=CC(=O)NC3=O)N4C=CC(=O)NC4=O	URU	((2s,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3-(2-((((2r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)amino)-2-oxoethyl)-4-hydroxytetrahydrofuran-2-yl)methyl phosphate
CC(C)[C@H](N)CNC(O)=O	URV	[(2~{s})-2-azanyl-3-methyl-butyl]carbamic acid
CNC(=O)[C@@H](C)N(Cc1ccccc1OC(F)F)C(=O)c2[nH]c(nc2)C(=O)n3cc4ccc(cc4c3)C(N)=O	URW	2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{r})-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-1~{h}-imidazol-2-yl]carbonyl]isoindole-5-carboxamide
C[C@@H]1C[C@]2(CO[P](O)(O)=O)O[C@H]([C@H]1[C@@H]2O)N3C=CC(=O)NC3=O	URX	[(1r,3r,4r,5r,7s)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-7-hydroxy-5-methyl-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc4CC3	URY	3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid
Fc1cc(F)cc(c1)C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3	US0	4-[[3,5-bis(fluoranyl)phenyl]carbonylamino]-~{n}-piperidin-4-yl-1~{h}-pyrazole-3-carboxamide
O[P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1S)N2C=CC(=O)NC2=O	US1	2'-deoxy-3'-thiouridine 5'-(dihydrogen phosphate)
CSC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	US2	2'-deoxy-5-(methylsulfanyl)uridine 5'-(dihydrogen phosphate)
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=NC1=O)[SeH]	US3	1-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-5-methyl-2-selanylpyrimidin-4(1h)-one
CC1=CN([C@H]2C[C@H](OCOC[C@H]3O[C@H](C[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	US4	[(2r,3s,5r)-3-({[(2r,3s,5r)-5-(6-amino-9h-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methoxy}methoxy)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=NC2=O)[SeH]	US5	1-(5-o-phosphono-beta-d-ribofuranosyl)-4-selanylpyrimidin-2(1h)-one
C[C@H]1/C=C/C=C(C)\C(=O)NC2=CC(=O)c3c(c(O)c(C)c(O)c3C2=O)C(=O)\C(=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C	US6	(7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e,20z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,21-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone
C[S](=O)(=O)c1ccc(cc1)N2CCNCC2	US7	1-[4-(methylsulfonyl)phenyl]piperazine
CC(=O)Nc1sc(cc1C(=O)NC2CC2)c3ccccc3	US8	2-acetamido-n-cyclopropyl-5-phenyl-thiophene-3-carboxamide
CC[S](=O)(=O)N1CCC[C@H](C1)C(=O)Nc2ccc(OC(F)(F)F)cc2	US9	(3r)-1-(ethanesulfonyl)-n-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
N=Cc1[nH]ccn1	USA	(e)-1-(1h-imidazol-2-yl)methanimine
CC(C)C[C@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	USB	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2~{s})-2-azanyl-4-methyl-pentanoate
C[S](=O)(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O	USC	5-[(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid
N=Cc1ncccn1	USD	(e)-1-(pyrimidin-2-yl)methanimine
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)c(O)c4	USE	orientin
CC(C)N1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)c5cnc6OCCNc6c5C)nn2CC1=O	USF	2-[[8-azanyl-7-fluoranyl-6-(8-methyl-2,3-dihydro-1~{h}-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4~{h}-pyrazolo[1,5-d][1,4]diazepin-7-one
OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)Cc3ccc(F)cc3	USG	4-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CCCN(CC(=O)Nc1ccccc1OC)C(=O)CCl	USH	2-[2-chloranylethanoyl(propyl)amino]-~{n}-(2-methoxyphenyl)ethanamide
COc1cccc(c1)c2cc(NCc3ccc4[nH]ccc4c3)nc(N)n2	USI	~{n}4-(1~{h}-indol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
CN1[C@@H](O)c2ccccc2[C@@H]1O	USJ	(1s,3s)-2-methyl-2,3-dihydro-1h-isoindole-1,3-diol
ONC(=O)C[C@H](Cc1ccc(O)cc1)n2nncc2CN[S](=O)(=O)c3sc(cc3)c4ccccc4	USK	(3~{s})-4-(4-hydroxyphenyl)-~{n}-oxidanyl-3-[5-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]butanamide
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)N2CCN(C=C2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5	USL	3-carboxy-1-cyclopropyl-6-fluoro-7-(4-beta-d-glucopyranuronosyl-3,4-dihydropyrazin-1(2h)-yl)-4-oxo-1,4-dihydroquinoline
CS[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O	USM	2'-s-methyl-2'-thiouridine 5'-(dihydrogen phosphate)
C[C@H]1C[C@@]2(C)[C@H](CC(O)=O)[C@@H]3CC4=N[C@@H](C[C@]56NC(=O)C[C@@]5(C)[C@@H](CCC(O)=O)C(=N6)C=C7[C@H](CC(O)=O)[C@H](CCC(O)=O)C(=C(C1=O)C2=N3)[N@@]7[Ni])[C@@H](CCC(O)=O)[C@]4(C)CC(N)=O	USN	dimethylated-f430 cofactor
CN1[C@H](O)Oc2cc(N)ccc12	USP	(2r)-6-amino-3-methyl-2,3-dihydro-1,3-benzoxazol-2-ol
O[C@H]1[C@H](O)[C@@H](C[S](O)(=O)=O)O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1O	USQ	sulfoquinovose-uridine-c1,5'-diphosphate
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@H](NC(=O)CO)[C@@H](O2)[C@H](O)[C@@H](O)CO)C(O)=O)[C@@H]1O	USR	methyl 3-o-[3,5-dideoxy-5-(2-hydroxyacetamido)-l-glycero-alpha-d-gulo-non-2-ulopyranonosyl]-beta-d-talopyranoside
Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)N3C(=O)Nc4ccccc34	USS	3-[1-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-2,3,4,5-tetrahydropyridin-4-yl]-1~{h}-benzimidazol-2-one
O=Cc1ccc(cc1)[S](=O)(=O)N2CCc3ccccc23	UST	4-(2,3-dihydroindol-1-ylsulfonyl)benzaldehyde
C[C@@H]1N2[C@H](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccc(F)cc5	USU	(5s,6s,9as)-n-[(4-fluorophenyl)methyl]-6-methyl-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2h-pyrazino[1,2-a]pyrimidine-1(6h)-carboxamide
Clc1cc(Cl)cc(c1)[S](=O)(=O)N2[C@@H]3CCC[C@H]2C(=O)N(C[C@@H]3C=C)Cc4ccccn4	USV	(1~{s},5~{s},6~{r})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
Clc1ccc2N(CCOc2c1)[S](=O)(=O)c3ccc(C=O)cc3	USW	4-[(7-chloranyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde
COc1cc(C[C@@H]2N(C(C)=O)c3ccccc3C2=O)ccc1OCC(N)=O	USX	2-[4-[[(2s)-1-ethanoyl-3-oxidanylidene-2h-indol-2-yl]methyl]-2-methoxy-phenoxy]ethanamide
NC(=N)NCCCC(=O)c1ccc(F)cc1	USY	n-[4-(4-fluorophenyl)-4-oxobutyl]guanidine
CCC(=O)N([C@@H](C(=O)NCCc1cccc(F)c1)c2cccnc2)c3ccc(cc3)C(C)(C)C	USZ	~{n}-(4-~{tert}-butylphenyl)-~{n}-[(1~{r})-2-[2-(3-fluorophenyl)ethylamino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]propanamide
CCOc1ccc(cc1Nc2ccc3ccn(c3c2)[S](C)(=O)=O)C(C)=O	UT0	1-[4-ethoxy-3-[(1-methylsulfonylindol-6-yl)amino]phenyl]ethanone
COc1ccc(N[S](=O)(=O)c2cc(NC(=O)c3sc(cc3)[N](=O)=O)ccc2OC)cc1	UT2	n-{4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl}-5-nitrothiophene-2-carboxamide
O=C1C=C(Oc2c1scc2c3ccc4OCCOc4c3)N5CCNCC5	UT4	3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(piperazin-1-yl)-7h-thieno[3,2-b]pyran-7-one
COc1cc(F)ccc1c2ccnc3nc([nH]c23)[C@@H]4CC[C@H](C4)NC(C)=O	UT5	n-((1r,3r)-3-(7-(4-fluoro-2-methoxyphenyl)-3h-imidazo[4,5-b]pyridin-2-yl)cyclopentyl)acetamide
Clc1cc(Cl)cc(c1)[S@@](=O)N2[C@@H]3CCC[C@H]2C(=O)N(C[C@@H]3C=C)Cc4ccccn4	UT6	(1~{s},5~{s},6~{r})-10-[3,5-bis(chloranyl)phenyl]sulfinyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCO	UT7	oxa(dethia)-coa
COc1ccc2N(CCOc2c1)[S](=O)(=O)c3ccc(C=O)cc3	UT8	4-[(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde
CC(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	UTA	acetyl-oxa(dethia)-coa
OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C#Cc3ccc4ccc5cccc6ccc3c4c56)C(=O)NC2=O	UTB	1-[(2~{r},4~{s},5~{r})-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-(2-pyren-1-ylethynyl)pyrimidine-2,4-dione
Oc1ccc(C[C@@H]2N3[C@H](CN(Cc4cccc5ccccc45)C2=O)N(CCC3=O)C(=O)NCc6ccccc6)cc1	UTC	(5r,6s,9as)-n-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2h-pyrazino[1,2-a]pyrimidine-1(6h)-carboxamide
Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)c3ccc(Cl)cc3	UTD	4-(4-cyclohexyl-3,4-dihydro-2~{h}-pyridin-1-yl)-1-(4-$l^{2}-fluoranylcyclohexa-1,3,5-trien-1-yl)butan-1-one
Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F)c(C)cc2C#N	UTE	4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1h-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile
C[C@H]1NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H](NC(=O)Cc3ccccc3)C4CCCCC4)cc2)NC(=O)CC5(CCCC5)CC(=O)N[C@@H](CCCCNC1=O)C(O)=O	UTF	(9~{s},12~{r},19~{s})-9-[[4-[[(2~{s})-2-cyclohexyl-2-(2-phenylethanoylamino)ethanoyl]amino]phenyl]methyl]-12-methyl-7,10,13,21-tetrakis(oxidanylidene)-8,11,14,20-tetrazaspiro[4.17]docosane-19-carboxylic acid
Clc1ccccc1NC(=S)NCc2occc2	UTG	n-(2-chlorophenyl)-n'-[(furan-2-yl)methyl]thiourea
Cc1onc(C)c1c2ccc3c(Nc4ccccc4C(C)(C)C)c(cnc3n2)C(O)=O	UTH	4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-1,8-naphthyridine-3-carboxylic acid
COc1cc(cc(OC)n1)[C@](O)(CCN(C)C)[C@H](c2cccc(OC)c2F)c3cc4cc(Br)ccc4nc3OC	UTI	(1~{s},2~{s})-1-(6-bromanyl-2-methoxy-quinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2-fluoranyl-3-methoxy-phenyl)butan-2-ol
N#CCc1ccc(cc1)c2cccc3ccncc23	UTJ	[4-(isoquinolin-8-yl)phenyl]acetonitrile
Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F)c(F)cc2C#N	UTK	4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1h-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccc(F)cc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O	UTL	(1r,2s)-2-{[n-({2-[(4-fluorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CN1CCN(CC1)Cc2ccc(c(OCCc3ccc(cc3)c4cccc5ccncc45)c2)c6c[nH]c7ccncc67	UTM	8-[4-(2-{5-[(4-methylpiperazin-1-yl)methyl]-2-(1h-pyrrolo[3,2-c]pyridin-3-yl)phenoxy}ethyl)phenyl]isoquinoline
COc1cc(C#N)c(Oc2ccccc2C)cc1N3C(=O)NC(=CC3=O)C(F)(F)F	UTN	4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1h-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile
NNC(=O)c1ccc(Cn2nnc(n2)c3ccccn3)nc1	UTO	6-[(5-pyridin-2-yl-1,2$l^{4},3,4-tetrazacyclopenta-1,3-dien-2-yl)methyl]pyridine-3-carbohydrazide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O	UTP	uridine 5'-triphosphate
COc1cc(OC)c(cc1Cl)N2C(=O)NC(=CC2=O)C(F)(F)F	UTQ	3-(5-chloranyl-2,4-dimethoxy-phenyl)-6-(trifluoromethyl)-1h-pyrimidine-2,4-dione
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CNC(=O)c7ccccc7C(O)=O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O	UTR	2-[[(2~{r},3~{s},4~{r},5~{r})-5-[8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylcarbamoyl]benzoic acid
C(n1cnc2ccccc12)c3ccccc3	UTS	1-benzyl-1h-benzimidazole
CCCC1=CC(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2N1	UTT	2-[[4-chloranyl-2,6-bis(fluoranyl)phenyl]methylamino]-7-oxidanylidene-5-propyl-4h-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O	UTU	[2-(3-fluorophenyl)sulfanyl-2-methyl-propyl] ~{n}-[(2~{s})-1-[[3-[(3~{s})-2-$l^{3}-oxidanylidenepyrrolidin-3-yl]-1-$l^{1}-oxidanylsulfonyl-1-oxidanyl-propan-2-yl]-$l^{2}-azanyl]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
CC1(C)N(Cc2ccccc2OC(F)F)c3ccccc3C1=O	UTV	1-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3h-indol-3-one
ON1[C@H](NCCCCCCOC(=O)NC(=O)C[SH](CCC#N)[B]2345[B]678[B]9%10%11[B]%12%13%14[B]69%15[B]%12%16%17[B]%13%18%19[B]%10%14%20[B]27%11[B]3%18%20[B]4%16%19[B]58%15%17)[C@@H](C#N)N(O)c%21ccccc1%21	UTX	2-cyano-3-((6-(((2-((2-cyanoethyl)(borocaptate-10b)sulfonio)acetyl)carbamoyl)oxy)hexyl)amino)quinoxaline 1,4-dioxide
C[C@@H]1CN(CCN1C(=O)CO)c2ncc(cn2)c3ccc4C(=O)C(C)(C)N(Cc5cccnc5C#N)c4c3	UTY	3-[(6-{2-[(3r)-4-(hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl}-2,2-dimethyl-3-oxo-2,3-dihydro-1h-indol-1-yl)methyl]pyridine-2-carbonitrile
[Zn]S[Zn]	UTZ	zinciosulfanylzinc
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]35O[C@H]5C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O	UU0	9,11-epoxy-17-hydroxypregn-4-ene-3,20-dione actate
OCCn1cc(Br)cn1	UU1	2-(4-bromo-1h-pyrazol-1-yl)ethan-1-ol
Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)c4ccccc4)c(F)cc2C#N	UU2	4-[6-[bis(fluoranyl)-phenyl-methyl]-2,4-bis(oxidanylidene)-1~{h}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
OC[C@H](O)[C@H]1OC(=O)C(=O)C1=O	UU3	(5r)-5-[(1s)-1,2-bis(oxidanyl)ethyl]oxolane-2,3,4-trione
N[C@@H](CO)C(=O)NCC[C@H](N)C(O)=O	UU4	(2s)-2-amino-4-(l-serylamino)butanoic acid
N[C@@H](CCNC(=O)C=O)C(O)=O	UU5	(2s)-2-amino-4-[(oxoacetyl)amino]butanoic acid
CC(C)(O)[C@@H]1CCN(C1)c2cc(ncn2)n3ncc4ccc(cc34)[C@@]5(CC56CC6)C#N	UU6	(1s)-1-[(1p)-1-{6-[(3r)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1h-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile
Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)[S](=O)(=O)c4ccccc4)c(F)cc2C#N	UU8	4-[2,4-bis(oxidanylidene)-6-(phenylsulfonyl)-1h-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
O[C@@H]1[C@H](O)[C@H](O[C@H]1N2C=CC(=O)NC2=O)C(O)=O	UUA	uridine uronic acid
CN(C)C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@H](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45)cc1	UUB	(e)-n-[4-[(1r,3r)-3-[[5-chloranyl-4-(1h-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CN[S]78(O)(O)CN7C8)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O	UUC	(2~{r},3~{r},4~{s},5~{r})-2-[8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-[[[1,1-bis(oxidanyl)-1$l^{6}-thia-3-azabicyclo[1.1.0]butan-1-yl]amino]methyl]oxolane-3,4-diol
CC(=O)N=C1Nc2ccccc2S1	UUD	n-(1,3-benzothiazol-2-yl)acetamide
CCn1cc(CCCCC2=C3C(=CC(=[N+]3[B-](F)(F)n4c(C)cc(C)c24)C)C)nn1	UUE	8-[4-(1-ethyl-1,2,3-triazol-4-yl)butyl]-2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaene
CC(C)(O)C12CC(C1)N(C2)c3cc(ncn3)n4ncc5ccc(cc45)c6[nH]ncc6	UUF	2-[(1r,4r)-2-{(6p)-6-[(6m)-6-(1h-pyrazol-5-yl)-1h-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol
COc1cc(Br)ccc1CO	UUG	(4-bromo-2-methoxyphenyl)methanol
Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2CCCCc4cn(C[C@H]5[C@@H](O)C[C@H](O)[C@@H](O)[C@@H]5O)nn4	UUH	(1~{s},2~{r},3~{r},4~{s},5~{s})-4-[[4-[4-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]butyl]-1,2,3-triazol-1-yl]methyl]cyclohexane-1,2,3,5-tetrol
Clc1cc(Cl)cc(c1)[S@@](=N)(=O)N2[C@@H]3CCC[C@H]2C(=O)N(C[C@@H]3C=C)Cc4ccccn4	UUI	(1s,5s,6r)-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
Oc1ccc(Br)cc1C#N	UUJ	5-bromo-2-hydroxybenzonitrile
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2	UUK	tert-butyl (1-((4-(dibenzylamino)-4-oxobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamate
Oc1ccc(Nc2scc(n2)c3ccc(Cl)cc3)cc1	UUL	4-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino}phenol
Cn1cc(NC(=O)c2cc(C)on2)cn1	UUM	5-methyl-n-(1-methyl-1h-pyrazol-4-yl)-1,2-oxazole-3-carboxamide
ONC(=O)CSC1=NC(=CC(=O)N1)c2ccccc2	UUN	n-hydroxy-2-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
NCCCC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN(CCCC#C)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56	UUO	~{n}-[[(2~{r},3~{s},4~{r},5~{r})-5-[8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-pent-4-ynyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-azanyl-butanamide
O=C(NC1CC1)c2cnn3cccnc23	UUP	n-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide
Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F)c4ccccc4c2C#N	UUQ	4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1h-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile
CC(C)C[C@H](NC(=O)OCCSc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	UUR	2-phenylsulfanylethyl ~{n}-[(2~{s})-1-[[(1~{s},2~{s})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
OCCN1C=CC(=CC1=O)Br	UUS	4-bromo-1-(2-hydroxyethyl)pyridin-2(1h)-one
C[C@H](O)CO[C@@H](C)CO[C@@H](C)CO	UUT	(2s)-2-{[(2s)-2-{[(2s)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol
N[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO	UUU	(1s,2s,3s,4s,5r,6r)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
COCCn1cc(Br)cn1	UUV	4-bromo-1-(2-methoxyethyl)-1h-pyrazole
CC(C)C[C@H](NC(=O)CCCCN(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2	UUW	n-(4-(dibenzylamino)-4-oxobutyl)-2-(5-(dimethylamino)pentanamido)-4-methylpentanamide
Cc1c(Cc2ccccc2)nc(c(c3[nH]nnn3)c1c4ccccc4)C(C)(C)C	UUX	(5m)-2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1h-tetrazol-5-yl)pyridine
CN(CCO)c1ccccn1	UUY	2-[methyl(pyridin-2-yl)amino]ethan-1-ol
Cc1ccccc1Oc2cc(N3C(=O)CC(=NC3=O)C(F)(F)F)c4ccccc4c2Cl	UUZ	3-[4-chloranyl-3-(2-methylphenoxy)naphthalen-1-yl]-6-(trifluoromethyl)-5~{h}-pyrimidine-2,4-dione
CN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CNC(=O)Nc4cccc5ccccc45)[C@@H](O)[C@H]3O)C[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78	UV0	1-[[(2~{r},3~{s},4~{r},5~{r})-5-[8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-naphthalen-1-yl-urea
COc1cccc2NC(=O)CCCc12	UV1	6-methoxy-1,3,4,5-tetrahydro-2h-1-benzazepin-2-one
CC(C)C[C@H](NC(=O)OCCSc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O	UV2	(1r,2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]-2-[(n-{[2-(phenylsulfanyl)ethoxy]carbonyl}-l-leucyl)amino]propane-1-sulfonic acid
N[C@@H](Cc1c[nH]c2c(Br)cccc12)C(O)=O	UV3	7-bromo-l-tryptophan
O=NC(=O)c1cccc(NC(=O)c2ccccc2)c1	UV4	3-(benzoylamino)-n-oxobenzamide
CNC(=O)c1ccn2c(c1)nc(c3ccccn3)c2N4C(=O)CC(=NC4=O)C(F)(F)F	UV5	3-[2,6-bis(oxidanylidene)-4-(trifluoromethyl)-5~{h}-pyrimidin-1-yl]-~{n}-methyl-2-pyridin-2-yl-imidazo[1,2-a]pyridine-7-carboxamide
C[C@@H]1C[C@H](O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)ccc12	UV6	~{n}-[(2~{s},3~{r},4~{r},5~{s},6~{r})-6-(hydroxymethyl)-2-[[(2~{r},4~{r})-4-methyl-2-oxidanyl-3,4-dihydro-2~{h}-chromen-7-yl]oxy]-4,5-bis(oxidanyl)oxan-3-yl]ethanamide
CC(=O)NCc1c[nH]nc1	UV7	n-[(1h-pyrazol-4-yl)methyl]acetamide
C\C(=C/c1ccc(cc1Br)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C	UV8	3-bromo-4-[(1e)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid
CC1(C)CCC(N)(CC1)C(N)=O	UV9	1-amino-4,4-dimethylcyclohexane-1-carboxamide
CNc1ccccc1[S](C)(=O)=O	UVA	n-methyl-2-(methylsulfonyl)aniline
O[C@H]1CCCN(C1)[S](=O)(=O)c2ccc(C=O)cc2	UVB	4-[(3~{s})-3-oxidanylpiperidin-1-yl]sulfonylbenzaldehyde
OC[C@H]1O[C@H]([C@@H]2O[V](O)(O)(=O)O[C@H]12)N3C=CC(=O)NC3=O	UVC	uridine-2',3'-vanadate
COC(=O)Nc1ccc(Cc2ccncc2)cc1	UVD	methyl {4-[(pyridin-4-yl)methyl]phenyl}carbamate
O=Cc1ccc(cc1)[S](=O)(=O)N2CCOc3ccccc23	UVE	4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)benzaldehyde
CCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4cn5CCCCc5n4)nc12	UVF	3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
CN(C)C(=O)c1c[nH]nc1	UVG	n,n-dimethyl-1h-pyrazole-4-carboxamide
CC(C)N1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2	UVH	4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde
CC(=O)NCCCN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56	UVI	~{n}-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{r},3~{r},4~{s},5~{r})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]propyl]ethanamide
Cc1nc2ccccc2n1CCC(N)=O	UVJ	3-(2-methyl-1h-benzimidazol-1-yl)propanamide
Fc1ccc2OCCN(c2c1)[S](=O)(=O)c3ccc(C=O)cc3	UVK	4-[(6-fluoranyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde
CCOC(=O)N1CCOCC1	UVM	ethyl morpholine-4-carboxylate
O=Cc1ccc(cc1)[S](=O)(=O)N2CCNC(=O)C2	UVN	4-(3-oxidanylidenepiperazin-1-yl)sulfonylbenzaldehyde
COc1ccc(N=O)c(O)c1	UVO	5-methoxy-2-nitrosophenol
CO[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]2ccc(O)nc2O)\C=C\[P](O)(O)=O	UVP	1-[(5e)-5,6-dideoxy-2-o-methyl-6-phosphono-beta-d-ribo-hex-5-enofuranosyl]-2,4-dihydroxypyrimidin-1-ium
Fc1ccc2N(CCCc2c1)[S](=O)(=O)c3ccc(C=O)cc3	UVQ	4-[(6-fluoranyl-3,4-dihydro-2~{h}-quinolin-1-yl)sulfonyl]benzaldehyde
COCc1sc(N)nn1	UVS	5-(methoxymethyl)-1,3,4-thiadiazol-2-amine
C[C@H]1CCCN1[S](=O)(=O)c2ccc(C=O)cc2	UVT	4-[(2~{s})-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
CCN1C(=O)NC(=O)c2n(Cc3ccc(cc3)c4ccn(C)n4)c(Cc5cn6cc(C)sc6n5)nc12	UVU	3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione
CN1C(=CC=C(N)C1=O)C	UVV	3-amino-1,6-dimethylpyridin-2(1h)-one
CC(=O)O[P](O)(O)=O	UVW	acetylphosphate
O[C@H]1[C@@H]2[C@@H](O[C@@]1(CO[P](O)(O)=O)CC2=C)N3C=CC(=O)NC3=O	UVX	[(1r,3r,4r,7s)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
CCn1cc(CCO)cn1	UVY	2-(1-ethyl-1h-pyrazol-4-yl)ethan-1-ol
Clc1ccc2N(CCCc2c1)[S](=O)(=O)c3ccc(C=O)cc3	UVZ	4-[(6-chloranyl-3,4-dihydro-2~{h}-quinolin-1-yl)sulfonyl]benzaldehyde
ON(CCCc1ccccc1)C(=O)CC[C@@H](c2ccccc2)[P](O)(O)=O	UW0	[(1~{s})-4-oxidanylidene-4-[oxidanyl(3-phenylpropyl)amino]-1-phenyl-butyl]phosphonic acid
CCOc1ccc2cc(cnc2c1)c3nn(c(N)c3C(N)=O)C(C)(C)C	UW1	5-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1h-pyrazole-4-carboxamide
CC(C)(O)Cn1nc(c2ccc3nc(OC4CC4)ccc3c2)c5c(N)ncnc15	UW2	1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1h-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol
NC(=O)c1c(N)n(nc1c2cnc3cc(OC4CCC4)ccc3c2)C5CCCCC5	UW3	5-amino-3-[7-(cyclobutyloxy)quinolin-3-yl]-1-cyclohexyl-1h-pyrazole-4-carboxamide
CC(C)(C)n1nc(c2ccc3nc(OC4CCC4)ccc3c2)c(C(N)=O)c1N	UW4	5-amino-1-tert-butyl-3-[2-(cyclobutyloxy)quinolin-6-yl]-1h-pyrazole-4-carboxamide
CC(C)(O)Cn1nc(c2ccc3cc(OC4CC4)ccc3c2)c5c(N)ncnc15	UW5	1-{4-amino-3-[6-(cyclopropyloxy)naphthalen-2-yl]-1h-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol
CC1=CC(=O)NN=C1	UW6	5-methylpyridazin-3(2h)-one
Cn1nnc2CC[C@@H](Cc12)C(O)=O	UW7	(6s)-1-methyl-4,5,6,7-tetrahydro-1h-benzotriazole-6-carboxylic acid
OC(=O)CC1(CC(O)=O)O[Ti]23(OC1=O)(OC(=O)C(CC(O)=O)(CC(O)=O)O2)OC(=O)C(CC(O)=O)(CC(O)=O)O3	UW8	2-[3,8,8,12,12-pentakis(2-hydroxy-2-oxoethyl)-2,7,11-tris(oxidanylidene)-1,4,6,9,10,13-hexaoxa-5$l^{6}-titanaspiro[4.4^{5}.4^{5}]tridecan-3-yl]ethanoic acid
CCOc1ccc2cc(ccc2c1)c3nn(C[C@H](C(C)C)N(C)C)c4ncnc(N)c34	UW9	1-[(2s)-2-(dimethylamino)-3-methylbutyl]-3-(6-ethoxynaphthalen-2-yl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CCOc1ccc2ccc(cc2c1)c3nn(CC(C)C)c4ncnc(N)c34	UWA	3-(7-ethoxynaphthalen-2-yl)-1-(2-methylpropyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CCOc1ccc2ccc(cc2c1)c3nn(CC4CCNCC4)c5ncnc(N)c35	UWB	3-(7-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CCN1C(=O)NC(=O)c2n(Cc3cccc(c3)C(=O)NC[C@H](N)C(=O)OC)c(Cc4cn5CCCCc5n4)nc12	UWC	methyl (2~{s})-2-azanyl-3-[[3-[[3-ethyl-2,6-bis(oxidanylidene)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]phenyl]carbonylamino]propanoate
CNCc1nnc2ccccn12	UWD	n-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine
[Ni]C#[O+]	UWE	$l^{3}-oxidanylidynemethylnickel
CC(C)N(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56	UWF	(2~{r},3~{r},4~{s},5~{r})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{r},3~{r},4~{s},5~{r})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-propan-2-yl-amino]methyl]oxolane-3,4-diol
C[C@H](O)c1cnn(c1)C2CCCC2	UWG	(1s)-1-(1-cyclopentyl-1h-pyrazol-4-yl)ethan-1-ol
COCCN1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2	UWH	4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylbenzaldehyde
NC(=O)C1CCOCC1	UWI	oxane-4-carboxamide
C[Se][C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O	UWJ	5-methyl-1-(2-se-methyl-5-o-phosphono-2-seleno-beta-d-arabinofuranosyl)pyrimidine-2,4(1h,3h)-dione
CO[C@@H]1CCCN(C1)[S](=O)(=O)c2ccc(C=O)cc2	UWK	4-[(3~{r})-3-methoxypiperidin-1-yl]sulfonylbenzaldehyde
CCc1nc(C)ccc1OCC(=O)N2CCc3nc4CCCCn4c3[C@@H]2c5ccc(Cl)cc5F	UWL	1-[(3~{s})-3-(4-chloranyl-2-fluoranyl-phenyl)-1,4,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),8-dien-4-yl]-2-(2-ethyl-6-methyl-pyridin-3-yl)oxy-ethanone
Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)[C@@]5(CC#N)C[C@@H](C5)C#N	UWM	trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1h-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1h-pyrazol-1-yl}cyclobutane-1-carbonitrile
O=C(N1CCC(CC1)N2CCCC2)c3ccc(C(=O)N4CC[C@H](CC4)N5CCCC5)c(Nc6ccccc6)c3	UWN	[2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone}
COC(=O)c1ccc2N([C@H](c3ccc(cc3)C(F)(F)F)C4=C(CCCC4=O)Nc2c1)C(C)=O	UWO	methyl (6~{r})-5-ethanoyl-7-oxidanylidene-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6~{h}-benzo[b][1,4]benzodiazepine-2-carboxylate
Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)C5(CC#N)CN(CC(F)(F)F)C5	UWP	[3-{4-[6-(1-methyl-1h-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1h-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
COC1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2	UWQ	4-(4-methoxypiperidin-1-yl)sulfonylbenzaldehyde
N[C@@H](C#N)c1cccc(Cl)c1	UWR	(2r)-amino(3-chlorophenyl)acetonitrile
CC1=NN(Cc2onc(C)c2)C(=O)C=C1	UWS	6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridazin-3(2h)-one
C[C@H](O)CO[C@@H](C)CO[C@H](C)CO	UWT	(2r)-2-[(2s)-2-[(2s)-2-oxidanylpropoxy]propoxy]propan-1-ol
Oc1cc2OC(=O)C=C(c3ccccc3)c2cc1Cl	UWU	6-chloranyl-7-oxidanyl-4-phenyl-chromen-2-one
Fc1ccccc1NCc2cc[nH]n2	UWV	2-fluoro-n-[(1h-pyrazol-3-yl)methyl]aniline
CC(C)Cc1ccc(cc1)[S](=O)(=O)Nc2cc3N(C)C(=O)C(=O)N(C)c3cc2N4CCOCC4	UWX	~{n}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide
CCn1cc(NC(=O)C2CCCC2)cn1	UWY	n-(1-ethyl-1h-pyrazol-4-yl)cyclopentanecarboxamide
CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c2c[nH]c(n2)C(=O)N3CCCC3	UWZ	~{n}-[[2-[bis(fluoranyl)methoxy]phenyl]methyl]-~{n}-[2-(methylamino)-2-oxidanylidene-ethyl]-2-pyrrolidin-1-ylcarbonyl-1~{h}-imidazole-4-carboxamide
COc1cccc2ncnc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c12	UX0	(1s,2r,3r,5r)-3-(hydroxymethyl)-5-((5-methoxyquinazolin-4-yl)amino)cyclopentane-1,2-diol
CNC(=O)C1(CC1)Cc2ccccc2F	UX1	1-[(2-fluorophenyl)methyl]-n-methylcyclopropane-1-carboxamide
Nc1nc2ccc(Cl)cc2c3nc(nn13)c4occc4	UX2	9-chloranyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CCN1C(=O)NC(=O)c2n(Cc3ccc(cc3)c4ccccc4)c(Cc5cn6CCCCc6n5)nc12	UX3	3-ethyl-7-[(4-phenylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
CCOC(=O)N1CCN(CC1)C(=O)Nc2sc3N=C4CC[C@@H](C)CCN4C(=O)c3c2C	UX4	ethyl 4-[(8r)-3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl]carbamoylpiperazine-1-carboxylate
CC1=C(C=NC2=CC(=O)NN12)C(=O)NCc3ccc(N)cc3	UX5	n-(4-aminophenyl)-7-methyl-2-oxo-1h,2h-pyrazolo[1,5-a]pyrimidine-6-carboxamide
NC(=N)NCCCC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCOC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56	UX6	~{n}-[[(2~{r},3~{s},4~{r},5~{r})-5-[8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-carbamimidamido-butanamide
COc1ccc2nc(NC(=O)C3CC3)sc2c1	UX7	n-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
N[C@@H]([C@H](O)c1c[nH]c2ccccc12)C(O)=O	UX8	(2~{s},3~{r})-2-azanyl-3-(1~{h}-indol-3-yl)-3-oxidanyl-propanoic acid
COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]3[C@H](O)Cc4ccccc34)C1=O)Cc5ccc(cc5)c6ccncc6)C(C)(C)C	UX9	methyl [(2s)-1-{2-(2-{(3r,4s)-3-benzyl-4-hydroxy-1-[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-2-oxopyrrolidin-3-yl}ethyl)-2-[4-(pyridin-4-yl)benzyl]hydrazinyl}-3,3-dimethyl-1-oxobutan-2-yl]carbamate
O=C(NC1CC1)c2ccc3OCOc3c2	UXA	~{n}-cyclopropyl-1,3-benzodioxole-5-carboxamide
N[C@@H](CCO)c1cccc(Cl)c1	UXB	(3s)-3-amino-3-(3-chlorophenyl)propan-1-ol
CCN1C(=O)NC(=O)c2n(CC3COC3)c(Cc4cn5cc(C)sc5n4)nc12	UXC	3-ethyl-8-[(2-methyl-5~{h}-imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-(oxetan-3-ylmethyl)purine-2,6-dione
O=C(N1CCCC1)c2c[nH]nc2	UXD	(1h-pyrazol-4-yl)(pyrrolidin-1-yl)methanone
CC1(C)CCN(CC1)Cc2ccc(NCC3(O)CCN(CC3)c4cc(NCc5ccccc5)ncn4)cn2	UXE	4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]amino]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-4-ol
OC1CN(C1)C(c2ccccc2)c3ccccc3	UXG	1-(diphenylmethyl)azetidin-3-ol
CN1C(=O)c2cc(nc3c(N)c(Cl)c(N)c1c23)C(N)=O	UXH	6,8-diamino-7-chloro-1-methyl-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide
Cc1n[nH]cc1CNc2ccccc2F	UXJ	2-fluoro-n-[(3-methyl-1h-pyrazol-4-yl)methyl]aniline
CC1(C)CCN(CC1)Cc2ccc(cn2)N3CCOC4(CCN(CC4)c5cc(NCc6ccccc6)ncn5)C3	UXK	6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-n-(phenylmethyl)pyrimidin-4-amine
CCN1C(=O)NC(=O)c2n(CC3CCC3)c(Cc4cn5CCCCc5n4)nc12	UXL	7-(cyclobutylmethyl)-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N	UXM	(2r)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-phenylacetamide
CN(C1CCOCC1)[S](=O)(=O)c2ccc(C=O)cc2	UXN	4-methanoyl-n-methyl-n-(oxan-4-yl)benzenesulfonamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCCC#C)CC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O	UXO	(2~{r},3~{r},4~{s},5~{r})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{r},3~{r},4~{s},5~{r})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynyl-amino]methyl]oxolane-3,4-diol
OC[C@H]1CCCCN1c2nc(Nc3cc([nH]n3)C4CC4)c5c[nH]nc5n2	UXP	[(2r)-1-{4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]-2h-pyrazolo[3,4-d]pyrimidin-6-yl}piperidin-2-yl]methanol
N[C@@H](Cc1ccc(CNC(=O)CCl)cc1)C(O)=O	UXQ	(2s)-2-azanyl-3-[4-[(2-chloranylethanoylamino)methyl]phenyl]propanoic acid
C[C@@H](C(O)=O)[P](O)(O)=O	UXR	(2s)-2-phosphonopropanoic acid
CSCC[C@H](N)CO	UXS	(2s)-2-amino-4-(methylsulfanyl)butan-1-ol
CC1(C)CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(CCN(CC4)c5cc(NCc6ccccc6)ncn5)C3	UXT	4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
C[S](=O)(=O)c1sc(c2CC(F)(F)[C@@H](O)c12)c3cc(F)cc(F)c3	UXU	(4~{s})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol
CC1(C)CCN(CC1)Cc2ccc(cn2)N3CC(=O)NC4(CCN(CC4)c5cc(NCc6ccccc6)ncn5)C3	UXW	4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
CCNC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN(CCCC#C)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56	UXX	1-[[(2~{r},3~{s},4~{r},5~{r})-5-[8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-pent-4-ynyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea
NCC[C@@H](O)C[C@H](N)C(O)=O	UXY	(4r)-4-hydroxy-l-lysine
CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4	UXZ	4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4	UY0	n-{2-chloro-5-[(5-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]anilino}pyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1C2=CNC(=O)NC2=O	UY1	2'-o-methylpseudouridine-5'-monophosphate
CNc1cc(ncn1)N2CCC3(CC2)CN(C(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4	UY2	3-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-8-[6-(methylamino)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one
C[S](=O)(=O)c1sc(c2CCC(F)(F)[C@@H](O)c12)c3cc(F)cc(F)c3	UY3	(4~{s})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-6,7-dihydro-4~{h}-2-benzothiophen-4-ol
C[C@H](O)[C@H](NC(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C(O)=O	UY4	(2s,3s)-2-{[(9-{(2r,3r,4s,5r)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-9h-purin-6-yl)carbamoyl]amino}-3-hydroxybutanoic acid
CC(C)Nc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4	UY5	4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
CN(CC#Cc1nc2c(N)ncnc2n1Cc3ccccc3)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56	UY6	(2~{r},3~{r},4~{s},5~{r})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-(phenylmethyl)purin-8-yl]prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol
O[C@@H]1CN[C@H](C1)C(O)=O	UY7	(4s)-4-hydroxy-d-proline
CCc1cc(C(=O)NC)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4c6cn(C)nc6C(F)(F)F)C3=O)c2c1	UY9	6-ethyl-4-[(5p)-7-[(1h-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1h-pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2(1h)-yl]-n-methylquinoline-8-carboxamide
O[C@H]1CN[C@H](C1)C(O)=O	UYA	(4r)-4-hydroxy-d-proline
CCC1=C(C)C(/NC1=O)=C/c2[nH]c(\C=C3/N=C(\C=C\4NC(=O)[C@H](C)C\4=C/C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C	UYC	3-[2-[(~{z})-[5-[(~{z})-[(4~{r})-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{z})-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{h}-pyrrol-3-yl]propanoic acid
Cn1nc(Nc2nc(N[C@@H](CO)c3ccccc3)nc4[nH]ncc24)cc1C(C)(C)C	UYD	(2r)-2-({4-[(5-tert-butyl-1-methyl-1h-pyrazol-3-yl)amino]-1h-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethan-1-ol
C[S](=O)(=O)c1sc(OC2CCCCC2)c3CC(F)(F)[C@@H](O)c13	UYF	(4~{s})-1-cyclohexyloxy-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol
CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O	UYG	(3s,6s)-3-[(1h-indol-3-yl)methyl]-6-(propan-2-yl)piperazine-2,5-dione
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC	UYH	[(2~{s})-3-[(2~{r},3~{r},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-octadecanoyloxy-propyl] octadecanoate
CN(C)N(C)C(=O)[C@]1(CCCN(C1)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)Cc4ccccc4	UYI	anamorelin
COC[C@@H](C)n1c(nc2cnc3cc(c(OC)cc3c12)c4c(C)onc4C)C5CCOCC5	UYK	(r)-4-(8-methoxy-1-(1-methoxypropan-2-yl)-2-(tetrahydro-2h-pyran-4-yl)-1h-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole
O=C1C[C@@]2(CCCNC2)C=N1	UYL	(5r)-2,7-diazaspiro[4.5]dec-1-en-3-one
O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc4c[nH]c5ccccc45	UYM	(3s,6s)-3,6-bis[(1h-indol-3-yl)methyl]piperazine-2,5-dione
CC(=N\NC(N)=[NH2+])/c1cc(N)cc(c1)\C(C)=N\NC(N)=[NH2+]	UYN	[[(2e)-2-[1-[3-[(e)-n-[[azaniumylidene(azanyl)methyl]amino]-c-methyl-carbonimidoyl]-5-azanyl-phenyl]ethylidene]hydrazinyl]-azanyl-methylidene]azanium
C[C@H](CCCC(C)(C)[N+]([O-])=O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C\3C[C@@H](O)C[C@H](O)C\3=C	UYO	(1s,3r,5z,7e,13xi)-25-nitro-9,10-secocholesta-5,7,10-triene-1,3-diol
CN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CNC(=O)Nc4ccccc4)[C@@H](O)[C@H]3O)C[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67	UYP	1-[[(2~{r},3~{s},4~{r},5~{r})-5-[8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-phenyl-urea
NC(=[NH2+])N\N=C\c1ccc(cc1)\C=N\NC(N)=[NH2+]	UYQ	[[(2e)-2-[[4-[(e)-[[azaniumylidene(azanyl)methyl]hydrazinylidene]methyl]phenyl]methylidene]hydrazinyl]-azanyl-methylidene]azanium
NC(=O)/C(=C/c1cscc1)C#N	UYR	(2e)-2-cyano-3-(thiophen-3-yl)prop-2-enamide
CN(C)c1nc(N)c(nc1C#Cc2ccccc2)C(=O)N=C(N)N	UYS	3-amino-n-(diaminomethylidene)-5-(dimethylamino)-6-(phenylethynyl)pyrazine-2-carboxamide
C\C(=N/NC(N)=[NH2+])c1ccccc1	UYT	[azanyl-[(2e)-2-(1-phenylethylidene)hydrazinyl]methylidene]azanium
C[C@H](CCCC(C)(C)N)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C\3C[C@@H](O)C[C@H](O)C\3=C	UYU	(1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r)-6-azanyl-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
NC(=[NH2+])N/N=C/c1ccccc1OCc2ccc(Cl)cc2	UYW	[azanyl-[(2e)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]methylidene]azanium
Fc1ccc(cc1)C(=O)C2CCN(CC2)CCN3C(=O)Nc4ccccc4C3=O	UYX	3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1~{h}-quinazoline-2,4-dione
COc1ccccc1C(N)=O	UYY	2-methoxybenzamide
CC1(C)CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(CCN(CC4)c5ncnc6[nH]ccc56)C3	UYZ	4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one
OC[C@H]1O[C@H]([C@H](N=[N+]=[N-])[C@@H]1O)N2C=CC(=O)NC2=O	UZ0	2'-azido-2'-deoxyuridine
NC1CC1	UZ1	cyclopropanamine
CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3C)c4ccc(CN5CCC(C)(C)CC5)cc4	UZ2	4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1-methyl-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
COc1ccc(C(N)=O)c(NC(=O)Nc2cc(Cl)cc(Cl)c2)c1	UZ3	2-[[3,5-bis(chloranyl)phenyl]carbamoylamino]-4-methoxy-benzamide
N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)C(O)=O	UZ4	(2r,3s)-3-amino-2-hydroxy-4-[(3s)-2-oxopyrrolidin-3-yl]butanoic acid
CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4cc(F)c(CN5CCC(C)(C)CC5)cc4F	UZ5	4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-bis(fluoranyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
CCNC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN(CCCN)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56	UZ6	1-[[(2~{r},3~{s},4~{r},5~{r})-5-[8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea
OC(=O)Oc1ccccc1	UZ7	phenyl hydrogen carbonate
CSc1ncccc1C(=O)N2CCCC2	UZ8	[2-(methylsulfanyl)pyridin-3-yl](pyrrolidin-1-yl)methanone
C[C@H](CCC(=O)NCCCC[C@H](N)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	UZ9	(2s)-2-amino-6-({(4r)-4-[(10r,13s)-10,13-dimethyl-3-oxohexadecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoyl}amino)hexanoic acid
CC\C=C\CCC[C@](C)(N)C(O)=O	UZA	(2s,6e)-2-amino-2-methylnon-6-enoic acid
CC1(C)CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(CCN(CC4)c5nc(Cl)nc6[nH]ccc56)C3	UZB	9-(2-chloranyl-7~{h}-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
B12[B+]34[B-]56[B]78[B]39%10[C@@]%11%12[C@@]%13%14[B]15([B]67%13[B]89%11%14)[Fe]%15%16([B]24%10%12)[B]%17%18%19[C@@]%20%21[C@@]%22%23[B]%20%24%25[B]%17%21%26[B]%24%27%28[B]%22%25%29[B]%27%30%31[B]%18%26%28[B]%15%19%30[B]%16%23%29%31	UZC	3,3'-commo-bis(1,2-dicarba-3-ferra-closo-dodecaborane)
CCCCCCCNC(=O)OC[C@@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@H]1O	UZD	methyl 6-o-(heptylcarbamoyl)-beta-l-altropyranoside
CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4F	UZE	4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoranyl-phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
SCC(=O)N1c2ccccc2CCc3ccccc13	UZF	1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-sulfanyl-ethanone
COc1ccc(Oc2ccc(cc2)c3[nH]c4cc(ccc4n3)C(N)=N)cc1OC	UZG	2-[4-(3,4-dimethoxyphenoxy)phenyl]-1h-benzimidazole-6-carboximidamide
CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)c(F)c4	UZH	4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluoranyl-phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
O[C@H]1C[C@H](O)[C@H](O)CO1	UZJ	2-deoxy-beta-d-ribopyranose
C[C@H]1CC(=O)Nc2cc(ccc2N1C(=O)N3C[C@@H]4C[C@@H]4C3)C(=O)NCCC5CC5	UZK	(2s)-1-[[(1r,5s)-3-azabicyclo[3.1.0]hexan-3-yl]carbonyl]-n-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2h-1,5-benzodiazepine-7-carboxamide
CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N2C=CC(=NC2=O)N	UZL	o2'-methylycytidine
ONC(=O)C[C@H](CC(=O)NCCCS)c1ccc(Cl)cc1Cl	UZM	(3s)-3-(2,4-dichlorophenyl)-n~1~-hydroxy-n~5~-(3-sulfanylpropyl)pentanediamide
CCCC[C@H](N)CNC(O)=O	UZN	[(2~{s})-2-azanylhexyl]carbamic acid
NCCCN(CC#Cc1nc2c(N)ncnc2n1[C@H]3O[C@H](CNC(=O)NCc4ccccc4)[C@@H](O)[C@H]3O)C[C@@H]5O[C@@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67	UZO	1-[[(2~{r},3~{s},4~{r},5~{r})-5-[8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-(phenylmethyl)urea
CCCCCNC(=O)C[C@H](CC(=O)NO)c1ccc(Cl)cc1Cl	UZP	(3r)-3-(2,4-dichlorophenyl)-n~1~-hydroxy-n~5~-pentylpentanediamide
CCCCNC(=O)c1ccc2N([C@@H](C)CC(=O)Nc2c1)C(=O)c3ccccc3F	UZQ	(2s)-n-butyl-1-(2-fluorophenyl)carbonyl-2-methyl-4-oxidanylidene-3,5-dihydro-2h-1,5-benzodiazepine-7-carboxamide
O[C@@H]1[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]1N=[N+]=N)N2C=CC(=O)NC2=O	UZR	2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-uridine-5'-monophosphate
ONC(=O)CCCCCCS	UZS	n-hydroxy-7-sulfanylheptanamide
C[C@H]1CC(=O)Nc2cc(ccc2N1C(=O)N3CCC(N)CC3)C(=O)NCCC4CC4	UZT	(2s)-1-(4-azanylpiperidin-1-yl)carbonyl-n-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2h-1,5-benzodiazepine-7-carboxamide
ONC(=O)CCCCS	UZV	n-hydroxy-5-sulfanylpentanamide
ONC(=O)c1ccc(Cn2nnnc2c3sccc3)cc1	UZW	~{n}-oxidanyl-4-[(5-thiophen-2-yl-1,2,3,4-tetrazol-1-yl)methyl]benzamide
NC(=O)c1ccccc1NC(=O)Nc2cc(Cl)cc(Cl)c2	UZX	2-[[3,5-bis(chloranyl)phenyl]carbamoylamino]benzamide
ONC(=O)CCCCCS	UZY	n-hydroxy-6-sulfanylhexanamide
NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CNC(=O)CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)Cc2ccccc2	UZZ	1-[(3~{s},6~{s},9~{s},19~{r})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine
[V+3]	V	vanadium ion
COc1cc2ccccc2c(c1)[C@@H](C)N3CCC(CC3)C(=O)NCc4cccc(F)c4	V00	~{n}-[(3-fluorophenyl)methyl]-1-[(1~{r})-1-(3-methoxynaphthalen-1-yl)ethyl]piperidine-4-carboxamide
O=C1COc2cc(ccc2N1)C(=O)N(Cc3ccc(cc3)C(=O)Nc4ccncn4)C5CC5	V01	n-cyclopropyl-3-oxo-n-({4-[(pyrimidin-4-yl)carbamoyl]phenyl}methyl)-3,4-dihydro-2h-1,4-benzoxazine-7-carboxamide
CCc1cccc(c1)[C@](SCCN)(c2ccccc2)c3cccc(O)c3	V02	3-[(r)-2-azanylethylsulfanyl-(3-ethylphenyl)-phenyl-methyl]phenol
COc1ccc(cc1)[C@@H](N)CCO	V03	(3s)-3-amino-3-(4-methoxyphenyl)propan-1-ol
OCCONC(=O)c1ccc2[nH]ncc2c1Nc3ccc(I)cc3F	V04	4-[(2-fluoro-4-iodophenyl)amino]-n-(2-hydroxyethoxy)-1h-indazole-5-carboxamide
ONC(=O)c1cc(F)c(Cn2nnc(n2)c3ncccn3)c(F)c1	V05	3,5-bis(fluoranyl)-~{n}-oxidanyl-4-[(5-pyrimidin-2-yl-1,2,3,4-tetrazol-2-yl)methyl]benzamide
Nc1ccncc1Br	V06	3-bromopyridin-4-amine
Cc1cc(N2CCCCCC2)n3ncc(c4ccc(F)cc4)c3n1	V07	7-(azepan-1-yl)-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine
CC(C)[C@H](C=O)[C@@H](O)C(O)=O	V08	(2 {r},3 {s})-3-methanoyl-4-methyl-2-hydroxy-pentanoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4Cc6ccccc6)[C@@H](O)[C@H]3O	V09	(2~{r},3~{r},4~{s},5~{r})-2-(6-aminopurin-9-yl)-5-[3-[6-azanyl-9-(phenylmethyl)purin-8-yl]prop-2-ynoxymethyl]oxolane-3,4-diol
C[C@H](/C=C(C)/C=C/C(O)=C1/C(=O)C=NC1=O)[C@H]2O[C@@]3(C)O[C@H](CC=C3C)[C@@H]2C	V0A	(3e)-3-{(2e,4e,6r)-1-hydroxy-4-methyl-6-[(1r,3r,4s,5r)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2h-pyrrole-2,4(3h)-dione
Cc1ccc2nc(CNC(=O)C3=CC(=O)N4C=CC=CC4=N3)cn2c1	V0B	n-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxidanylidene-pyrido[1,2-a]pyrimidine-2-carboxamide
Brc1ccc(cc1)[C@@H](C#N)N2CCNCC2	V0C	(2s)-(4-bromophenyl)(piperazin-1-yl)acetonitrile
CCc1cc(N2CCCCCC2)n3ncc(c4ccc(F)cc4)c3n1	V0D	7-(azepan-1-yl)-5-ethyl-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine
O[C@H](COc1ccc(CC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O	V0E	2-[4-[(2s)-3-(6-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]phenyl]acetonitrile
C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)N1	V0F	(4~{s})-4-methyl-16,18-bis(oxidanyl)-3-azabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraene-2,8-dione
CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45)c2	V0G	n-(3-{[5-chloro-4-(1h-indol-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[4-(dimethylamino)butanoyl]amino}benzamide
O[C@H](COc1ccc(OCC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O	V0H	2-[4-[(2s)-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenoxy]ethanenitrile
CN(C)[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN(C)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56	V0I	8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-9-[(2~{r},3~{r},4~{s},5~{r})-5-[(dimethylsulfamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purine
CCCCN(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)C(=O)N4CCN([C@H](C4)C(O)=O)C(=O)C(C)(c5ccccc5)c6ccccc6	V0J	(2r)-4-(butyl{[2'-(1h-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}carbamoyl)-1-(2,2-diphenylpropanoyl)piperazine-2-carboxylic acid
CC1=CC=C(C(=O)N[C@@H](C(=O)Nc2ccc3NC(=O)/C(=C/c4[nH]cnc4)c3c2)c5ccccc5)C(=O)N1Cc6ccc(F)c(F)c6	V0K	1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{n}-[(1~{r})-2-[[(3~{e})-3-(1~{h}-imidazol-5-ylmethylidene)-2-oxidanylidene-1~{h}-indol-5-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-6-methyl-2-oxidanylidene-pyridine-3-carboxamide
C[C@H](n1nnc2ncc(nc12)c3cnn(C)c3)c4ccc5nccn5c4	V0L	volitinib
OC(=O)C1(Cc2ccccc2C1)NC(=O)Cc3ccccc3Nc4c(Cl)cccc4Cl	V0M	2-[({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)amino]-2,3-dihydro-1h-indene-2-carboxylic acid
CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCCc2ccc(F)cc2	V0N	2-[(2r,3s,4r,5r)-1-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-2-yl]-n-methyl-ethanamide
CCOC(=O)c1csc(NC2CC2)n1	V0O	ethyl 2-(cyclopropylamino)-1,3-thiazole-4-carboxylate
Nc1cccc(CNCCOc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1	V0P	7-{[3-(2-{[(6-aminopyridin-2-yl)methyl]amino}ethoxy)phenoxy]methyl}quinolin-2-amine
CCN1CCN(CC1)[S](=O)(=O)c2ccc(CO)cc2	V0Q	[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]methanol
Cc1onc(C)c1c2cc(O)cc(c2)[C@H](O)c3cccnc3	V0R	3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{s})-oxidanyl(pyridin-3-yl)methyl]phenol
CN[C@H]1CC[C@@H](CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4sc5ccccc5c4Cl	V0S	3-chloro-n-[trans-4-(methylamino)cyclohexyl]-n-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide
OCc1ccc(cc1)[S](=O)(=O)N2CCC(O)CC2	V0T	1-[4-(hydroxymethyl)phenyl]sulfonylpiperidin-4-ol
COc1ccc2c([nH]c3[C@H](CC(C)C)N4[C@@H](Cc23)C(=O)N[C@@H](Cc5ccccc5)C4=O)c1	V0U	(2~{s},5~{s},8~{s})-14-methoxy-2-(2-methylpropyl)-5-(phenylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione
C\C(C(O)=O)=C(O)/SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	V0V	(3s,5r,9r,19e)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,19-tetrahydroxy-8,8,20-trimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicos-19-en-21-oic acid 3,5-dioxide (non-preferred name)
CN1CCCN(CC1)[S](=O)(=O)c2ccc(C)cc2	V0W	1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
N[C@H]1COc2ccccc12	V0X	(3r)-2,3-dihydro-1-benzofuran-3-amine
COc1ccc(cc1F)C2=C(N=C(N(C)C2=O)N3CCC(N)CC3)c4ccc(C#N)c(F)c4	V0Y	4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile
CC1=C(C=NC2=CC(=O)NN12)C(=O)Nc3ccc(N)cc3	V0Z	n-(4-aminophenyl)-7-methyl-2-oxo-1h,2h-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CSC[C@H](OC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O	V10	n^6^-[(1r)-2-[(1r)-1-carboxy-2-(methylsulfanyl)ethoxy]-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-l-lysine
O[C@@H](CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3ccccc3)c4ccccc4	V11	[(1s,5r)-8-[(2r)-2-hydroxy-2-phenyl-ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CNC(=O)Cc3[nH]c4ccccc4n3)[C@@H](O)[C@H]2O	V12	5'-[(1h-benzimidazol-2-ylacetyl)amino]-5'-deoxycytidine
N[S](=O)(=O)c1c(F)c(F)c(c(F)c1F)[S](=O)(=O)CCO	V13	2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
N[S](=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)[S](=O)(=O)CCO	V14	3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
NC1=NC(=CC(=O)N1)CCc2ccccc2	V15	2-amino-6-(2-phenylethyl)pyrimidin-4(3h)-one
CCCCc1ccc(N\C=N/O)c(C)c1	V16	n-(4-butyl-2-methylphenyl)-n'-hydroxyimidoformamide
O=C(N1CCC(CC1)N2CCCC2)c3ccc(Nc4nccc(n4)c5sc6ccccc6c5)cc3	V17	(4-{[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
O=C1N[C@@]2(C[C@H](C2)C3CCC3)C(=O)N1c4cncc5ccccc45	V18	2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione
OC[C@H]1OC=C[C@@H](OCN2N=C(c3ccc(Br)cc3)c4ccccc4C2=O)[C@H]1O	V19	4-(4-bromophenyl)-2-[[(2~{r},3~{r},4~{r})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2~{h}-pyran-4-yl]oxymethyl]phthalazin-1-one
CC1(C)N=C(S[S](C)(=O)=O)C(C)(C)N1[O]	V1A	s-(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1h-imidazol-4-yl) methanesulfonothioate
O=C1N[C@]2(C[C@H](C2)c3ccccc3)C(=O)N1c4cncc5ccccc45	V1B	7-isoquinolin-4-yl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
CC(C)Cn1cc(cn1)c2ccc(C[C@H](N)C(O)=O)cc2	V1C	(2s)-2-azanyl-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid
CN1CC(C1)C(=O)N[C@@H](CCCCCC(O)(O)c2ccon2)c3[nH]cc(n3)c4ccccc4F	V1D	n-[(1s)-1-[4-(2-fluorophenyl)-1h-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide
CN(C)[S](=O)(=O)c1ccc(C)cc1	V1E	~{n},~{n},4-trimethylbenzenesulfonamide
N[S](=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F)[S](=O)(=O)CCc3ccccc3	V1F	3-(benzylamino)-2,5,6-trifluoro-4-[(2-phenylethyl)sulfonyl]benzenesulfonamide
CN1C=C(C=C(NC(=O)[C@@H]2C[C@@H]2F)C1=O)c3ccnc(N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)c3CO	V1G	(1s,2s)-n-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1h)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo[1,6-dihydro[3,4'-bipyridine]]-5-yl]-2-fluorocyclopropane-1-carboxamide
COC1CN(C1)[S](=O)(=O)c2ccc(C)cc2	V1H	3-methoxy-1-(4-methylphenyl)sulfonyl-azetidine
C=CCN(C1CC1)C(=O)NC2CC2	V1I	n,n'-dicyclopropyl-n-(prop-2-en-1-yl)urea
OCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	V1J	3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxaoctatetracontane-1,48-diol
COc1ccc2nc(Cl)n(c2c1)[S](=O)(=O)c3ccc(C)cc3	V1K	2-chloranyl-6-methoxy-1-(4-methylphenyl)sulfonyl-benzimidazole
O=C1CCCCN1	V1L	piperidin-2-one
COC(=O)c1ccc(COc2ccc(OC)cc2C)cn1	V1M	methyl 5-[(4-methoxy-2-methylphenoxy)methyl]pyridine-2-carboxylate
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](O[P](O)(=O)OCCc4c[nH]c5ccccc45)[C@H](O)[C@H]3O	V1N	[(2s,3r,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl] 2-(1h-indol-3-yl)ethyl hydrogen phosphate
COc1ccc(cc1O)N=Nc2cc(OC)c(CCBr)c(OC)c2	V1O	5-[[4-(2-bromoethyl)-3,5-dimethoxy-phenyl]diazenyl]-2-methoxy-phenol
CCC(O)(O)CCCCC[C@H](NC(=O)C1CN(C)C1)c2[nH]c(nc2C(N)=O)c3ccccc3	V1P	5-{(1s)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1h-imidazole-4-carboxamide
Cn1ccc(N[S](=O)(=O)c2ccc(C)cc2)n1	V1Q	4-methyl-~{n}-(1-methylpyrazol-3-yl)benzenesulfonamide
CCC(O)(O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c3nc([nH]c3C#N)c4ccc(F)cc4	V1S	(1s)-n-{(1s)-1-[5-cyano-2-(4-fluorophenyl)-1h-imidazol-4-yl]-7,7-dihydroxynonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide
CN1C(=O)N(C)c2cc(ccc12)C(N)=O	V1T	1,3-dimethyl-2-oxo-2,3-dihydro-1h-benzimidazole-5-carboxamide
COCCOc1ccccc1C(O)=O	V1U	2-(2-methoxyethoxy)benzoic acid
CCC[C@H](N)[C@H](O)C(O)=O	V1V	(2s,3s)-3-amino-2-hydroxyhexanoic acid
OO[C@]1(Cc2ccc(O)cc2)N=C3N(C1=O)c4ccc5cc(O)ccc5c4N=C3Cc6ccccc6	V1W	v-coelenterazine
NC(=O)c1ccc(OC(F)(F)F)cc1NC(=O)Nc2cc(Cl)cc(Cl)c2CCO	V1X	2-[[3,5-bis(chloranyl)-2-(2-hydroxyethyl)phenyl]carbamoylamino]-4-(trifluoromethyloxy)benzamide
Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c4csc5c(N)ncnc45	V1Y	4-amino-n-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide
Cc1cccn2cc(nc12)c3ccc(C)c(c3)[S](=O)(=O)N4CCNCC4	V1Z	8-methyl-2-(4-methyl-3-piperazin-1-ylsulfonyl-phenyl)imidazo[1,2-a]pyridine
CSC[C@@H](OC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O	V20	n6^-[(1r)-2-[(1s)-1-carboxy-2-(methylsulfanyl)ethoxy]-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-l-lysine
CSC1=[S]=Nn2c3cc(ccc3nc12)[S](N)(=O)=O	V21	3-methylthiobenzimidazo[1,2-c][1,2,3]thiadiazol-7-sulfonamide
O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)C4=CC(=O)[n]5ccccc5N4	V22	~{n}-[[6-[(cyclohexylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxidanylidene-1~{h}-pyrido[1,2-a]pyrimidine-2-carboxamide
CC1=CC(=O)N2NC(=NC2=C1)C(F)(F)F	V23	7-methyl-2-(trifluoromethyl)-3~{h}-[1,2,4]triazolo[1,5-a]pyridin-5-one
CC(C)[C@@H](N(Cc1cn(nn1)[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O	V24	n-[([1,1'-biphenyl]-4-yl)sulfonyl]-n-({1-[3,4,6-tri-o-acetyl-2-(acetylamino)-2-deoxy-beta-d-glucopyranosyl]-1h-1,2,3-triazol-4-yl}methyl)-d-valine
CCOC(=O)c1n(C)c2c(Cl)c(Cl)ccc2c1\C(=C/N)C#N	V25	ethyl 3-[(e)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1h-indole-2-carboxylate
CNc1c(F)c(c(F)c(F)c1[S](=O)(=O)CCc2ccccc2)[S](N)(=O)=O	V26	2,3,6-tris(fluoranyl)-5-(methylamino)-4-(2-phenylethylsulfonyl)benzenesulfonamide
CC(=O)N1CCC(CC1)C(=O)N2C[C@@H](c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[C@](C)(C2)c4ccccc4	V27	1-(4-{(3s,4s)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one
CC(C)[C@@H](N(Cc1cn(nn1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O	V28	n-({1-[2-(acetylamino)-2-deoxy-beta-d-glucopyranosyl]-1h-1,2,3-triazol-4-yl}methyl)-n-[([1,1'-biphenyl]-4-yl)sulfonyl]-d-valine
OC(=O)[C@]1(CCOC1)NCc2ccccc2	V29	(3r)-3-(benzylamino)oxolane-3-carboxylic acid
CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c2ccc(N)c(CCc3ccc(O)cc3)c2	V2A	neoseptin 3
CCOc1ccccc1Cn2ccnc2CCc3c(Cl)c(O)cc(O)c3C(=O)OC	V2C	methyl 3-chloro-2-(2-(1-(2-ethoxybenzyl)-1 h-imidazol-2-yl)ethyl)-4,6-dihydroxybenzoate
COC(=O)c1cccnc1COc2cccc(O)c2C	V2D	methyl 2-[(3-hydroxy-2-methylphenoxy)methyl]pyridine-3-carboxylate
[O-][N+](=O)c1ccc(C=O)cc1N2CCOCC2	V2E	3-morpholin-4-yl-4-nitro-benzaldehyde
NC(=O)c1ccc(OC(F)(F)F)cc1NC(=O)Nc2cc(Cl)cc(Cl)c2	V2F	2-[[3,5-bis(chloranyl)phenyl]carbamoylamino]-4-(trifluoromethyloxy)benzamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)NCC(O)=O)[C@@H](O)[C@H]3O	V2G	2-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]ethanoic acid
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C/3C[C@@H](O)C[C@H](O)C/3=C	V2H	(1s,3r,5z,7e,22e)-9,10-secoergosta-5,7,10,22-tetraene-1,3-diol
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c2ccc(cc2)[S](N)(=O)=O	V2I	ethyl (4~{s})-6-methyl-2-oxidanylidene-4-(4-sulfamoylphenyl)-3,4-dihydro-1~{h}-pyrimidine-5-carboxylate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N4CC[C@@H](C4)C(O)=O)[C@@H](O)[C@H]3O	V2J	5'-o-[(s)-[(3s)-3-carboxypyrrolidin-1-yl](hydroxy)phosphoryl]adenosine
COc1ccc2n(c(C)nc2c1)c3ccc(C=O)cc3	V2K	4-(5-methoxy-2-methyl-benzimidazol-1-yl)benzaldehyde
NCc1nccn1Cc2ccccc2	V2L	1-(1-benzyl-1h-imidazol-2-yl)methanamine
COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)CO	V2M	n-[(2s)-1-({(2s,3s)-3,4-dihydroxy-1-[(3s)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1h-indole-2-carboxamide
COc1ccc2nc(C)n(c3ccc(C=O)cc3)c2c1	V2N	4-(6-methoxy-2-methyl-benzimidazol-1-yl)benzaldehyde
CC(C)(O)CCOc1ccc2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2c1	V2O	5-[1-fluoro-3-hydroxy-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N4CCC[C@H]4C(O)=O)[C@@H](O)[C@H]3O	V2P	(2~{s})-1-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]pyrrolidine-2-carboxylic acid
COC1CN(C1)C(=O)c2ccc(C=O)cc2	V2Q	4-(3-methoxyazetidin-1-yl)carbonylbenzaldehyde
Nc1oc2ccc(F)cc2n1	V2R	5-fluoranyl-1,3-benzoxazol-2-amine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N[C@@H](Cc4ccccc4)C(O)=O)[C@@H](O)[C@H]3O	V2S	(2~{s})-2-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]-3-phenyl-propanoic acid
Cn1ccc(NC(=O)c2ccc(C=O)cc2)n1	V2T	4-methanoyl-~{n}-(1-methylpyrazol-3-yl)benzamide
COc1cc(NC(=O)CCl)cc(OC)c1	V2U	2-chloro-n-(3,5-dimethoxyphenyl)acetamide
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](O)[C@H]2O	V2V	cdp-ribitol
COc1ccc(CNC(=O)c2ccc(C=O)cc2)cc1	V2W	4-methanoyl-~{n}-[(4-methoxyphenyl)methyl]benzamide
CC(=O)NNC(=O)[C@H]1C[C@@H]1c2cccc(C)c2	V2X	(1~{s},2~{s})-~{n}'-ethanoyl-2-(3-methylphenyl)cyclopropane-1-carbohydrazide
NC(=O)Cc1ccccc1C(=O)NC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3c(nc4c(N)ncnc34)C#CCOC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67	V2Y	~{n}-[[(2~{r},3~{s},4~{r},5~{r})-5-[8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-(2-azanyl-2-oxidanylidene-ethyl)benzamide
CCCC1=NC(=CNC1=O)c2cccnc2	V2Z	3-propyl-5-(3-pyridyl)-1h-pyrazin-2-one
Cc1sc2N=C(NC(=O)c2c1C)SCC(=O)NCCO	V30	2-[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-n-(2-hydroxyethyl)acetamide
OC(=O)c1cc(Br)ccc1N[S](=O)(=O)Cc2ccccc2	V31	5-bromanyl-2-[(phenylmethyl)sulfonylamino]benzoic acid
O=Cc1ccc(cc1)C(=O)N2CCOCC2	V32	4-morpholin-4-ylcarbonylbenzaldehyde
COc1cccc(CC(O)=O)c1	V33	(3-methoxyphenyl)acetic acid
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c2[nH]c3cccc(OC)c3c2	V34	ethyl (2e,4s)-4-{[n-(4-methoxy-1h-indole-2-carbonyl)-l-leucyl]amino}-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate
CC(=O)N[C@H](Cc1ccc(Cl)cc1)[B-](O)(O)O	V35	d-1-(4-chlorophenyl)-2-(acetamido)ethane boronic acid
CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[B-](O)(O)O	V36	l-1-(4-chlorophenyl)-2-(acetamido)ethane boronic acid
O=C(OC1C[C@H]2CC[C@@H](C1)N2CCc3ccccc3)c4ccccc4	V37	[(1r,5s)-8-phenethyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
C[N@+]1(C[C@H](O)c2ccccc2)[C@@H]3CC[C@H]1C[C@H](C3)OC(=O)c4ccccc4	V38	[(1r,5s)-8-[(2r)-2-hydroxy-2-phenyl-ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate
Cc1c(O)cccc1OCc2cccc(CO)n2	V39	3-{[6-(hydroxymethyl)pyridin-2-yl]methoxy}-2-methylphenol
Nc1ncnc2n(cnc12)[C@@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@H](F)[P](O)(O)=O)O3	V3A	9-{2-deoxy-5-o-[(r)-{[(r)-[(r)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-d-erythro-pentofuranosyl}-9h-purin-6-amine
CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(C=O)cc2	V3B	4-(4-methanoylphenyl)carbonyl-~{n},~{n}-dimethyl-piperazine-1-carboxamide
CC[C@H]1CN[C@@H](C1)C(O)=O	V3C	trans-4-athyl-l-proline
COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)c4ccccc4C#N	V3D	(3s)-3-{[n-(4-methoxy-1h-indole-2-carbonyl)-l-leucyl]amino}-2-oxo-4-[(3s)-2-oxopyrrolidin-3-yl]butyl 2-cyanobenzoate
COC(=O)[C@@H](N)Cc1ccccc1O	V3E	(2~{s})-2-azanyl-3-(2-hydroxyphenyl)propanoic acid
C[C@]1(NC(=O)NC1=O)c2ccccc2	V3F	(5s)-5-methyl-5-phenylimidazolidine-2,4-dione
CCCCOC(=O)[C@@H](NC(=O)c1c(C)onc1c2ccccc2)[C@@H]3[NH2+][C@@H](C(O)=O)C(C)(C)S3	V3H	(2r,4s)-2-[(1r)-2-butoxy-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylic acid
O=C(N1CCOCC1)c2ccc3snnc3c2	V3J	(4,7-dihydro-2h-1lambda~4~,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone
Cn1cc(CNC(=O)c2ccc(C=O)cc2)cn1	V3K	4-methanoyl-~{n}-[(1-methylpyrazol-4-yl)methyl]benzamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O[C@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O	V3L	2'-o-(5-o-phosphono-alpha-d-ribofuranosyl)adenosine 5'-(dihydrogen phosphate)
OC[C@H]1O[C@H](O)[C@@H](F)[C@@H]1O	V3M	2-deoxy-2-fluoro-alpha-d-arabinofuranose
O=Cc1ccc(cc1)C(=O)NCC2CCOCC2	V3N	4-methanoyl-~{n}-(oxan-4-ylmethyl)benzamide
CC(=O)Nc1sc(c(C)n1)c2csc(Nc3ccc(Cl)cc3)n2	V3O	n-[(4p)-2-(4-chloroanilino)-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]acetamide
OC[C@H]1O[C@@H](Sc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@@H]1S	V3P	4-iodophenyl 1,4-dithio-beta-d-glucopyranoside
COc1cccc(CNC(=O)c2ccc(C=O)cc2)c1	V3Q	4-methanoyl-~{n}-[(3-methoxyphenyl)methyl]benzamide
C[C@H](N)CCc1ccc(F)c(F)c1	V3R	(2s)-4-(3,4-difluorophenyl)butan-2-amine
CC(C)n1cnnc1c2cccc(NC(=O)[C@H]3CCCCO3)n2	V3S	(2r)-n-{6-[4-(propan-2-yl)-4h-1,2,4-triazol-3-yl]pyridin-2-yl}oxane-2-carboxamide
Cn1ccnc1CNC(=O)c2ccc(C=O)cc2	V3T	4-methanoyl-~{n}-[(1-methylimidazol-2-yl)methyl]benzamide
COCCN1C=CC(=CC1=O)Br	V3U	4-bromanyl-1-(2-methoxyethyl)pyridin-2-one
CC1=C([C@@H](N=C(N1)Nc2oc3cc(F)ccc3n2)c4ccccc4Cl)C(=O)Nc5cc(ccn5)C(O)=O	V3V	2-({(4r)-4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl}amino)pyridine-4-carboxylic acid
COC1CCN(CC1)C(=O)c2ccc(C=O)cc2	V3W	4-(4-methoxypiperidin-1-yl)carbonylbenzaldehyde
CC(C)[C@H](S)C(=O)N[C@H](CO)Cc1c[nH]c2cccc(F)c12	V3X	(2~{s})-~{n}-[(2~{s})-1-(4-fluoranyl-1~{h}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-sulfanyl-butanamide
CC(C)[S](=O)(=O)Oc1cc(C=O)ccc1[N+]([O-])=O	V3Z	(5-methanoyl-2-nitro-phenyl) propane-2-sulfonate
NC[C@@H]1CCCC[C@H]1CN2CCC[C@@H]2O	V40	(2s)-1-{[(1r,2r)-2-(aminomethyl)cyclohexyl]methyl}pyrrolidin-2-ol
NC(=N)[C@@H](N=Nc1ccccc1)C(N)=O	V41	(2r,3z)-3-amino-3-imino-2-[(e)-phenyldiazenyl]propanamide
Cn1cc(cn1)[S](=O)(=O)Oc2cc(C=O)ccc2[N+]([O-])=O	V42	(5-methanoyl-2-nitro-phenyl) 1-methylpyrazole-4-sulfonate
Cn1ccnc1C(CSC[C@H](N)C(O)=O)c2nccn2C	V44	s-[2,2-bis(1-methyl-1h-imidazol-2-yl)ethyl]-l-cysteine
CC(C)C[C@H](N1C[C@H](Cc2cccc(Cl)c2)OC1=O)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O	V45	(2s)-2-{(5s)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-n-{(2s)-1-oxo-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide
CC(C)C[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	V46	(1s,2s)-2-[(n-{[(3-chlorophenyl)methoxy]carbonyl}-l-leucyl)amino]-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CCC(=O)c4cccc(c4)C(O)=O)[C@@H](O)[C@H]3O	V47	9-[7-(3-carboxyphenyl)-5,6-dideoxy-beta-d-ribo-heptodialdo-1,4-furanosyl]-9h-purin-6-amine
COc1cccc(CC(=O)Oc2cc(C=O)ccc2[N+]([O-])=O)c1	V48	(5-methanoyl-2-nitro-phenyl) 2-(3-methoxyphenyl)ethanoate
N[S](=O)(=O)c1c(F)c(F)c(Sc2sc3ccccc3n2)c(F)c1F	V49	4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
[Pt++].c1ccc(nc1)c2nnc3ccccn23.c4ccc(nc4)c5nnc6ccccn56	V4A	platinum(ii) bis[3-(pyridin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine]
Cc1nc(ccc1C(=O)Oc2cc(C=O)ccc2[N+]([O-])=O)C(F)(F)F	V4B	[5-methanoyl-2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl] 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CC(C)CN(C1CC1)[S](=O)(=O)c2cnn(C)c2	V4C	n-cyclopropyl-1-methyl-n-(2-methylpropyl)-1h-pyrazole-4-sulfonamide
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nc(Oc3ccc4[nH]ccc4c3)n1	V4D	4-({4-amino-6-[(1h-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide
Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1	V4E	thiamine triphosphate
NCc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O)=O	V4F	8-(aminomethyl)-4-(phosphonomethoxy)quinoline-2-carboxylic acid
O[C@@H]1CCCN(C1)C(=O)c2ccc(C=O)cc2	V4H	4-[(3~{r})-3-oxidanylpiperidin-1-yl]carbonylbenzaldehyde
OC(=O)c1cccc(CC(=O)Nc2sc(N[C@@H]3CCN(C3)c4cccnn4)nn2)c1	V4I	3-[2-oxidanylidene-2-[[5-[[(3r)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid
CC[C@@H](O)CCCOCCOC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	V4J	2-{[(4r)-4-hydroxyhexyl]oxy}ethyl 5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoate
OCCC1CCN(CC1)C(=O)c2ccc(C=O)cc2	V4K	4-[4-(2-hydroxyethyl)piperidin-1-yl]carbonylbenzaldehyde
CN(CC(N)=O)CC(C)(C)c1ccc(C)cc1	V4L	n~2~-methyl-n~2~-[2-methyl-2-(4-methylphenyl)propyl]glycinamide
FC(F)(C(=O)NCc1ccc2c(CN([C@H]3CCC(=O)NC3=O)C2=O)c1)c4ccc(Cl)cc4	V4M	2-(4-chlorophenyl)-n-({2-[(3s)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1h-isoindol-5-yl}methyl)-2,2-difluoroacetamide
[O-][N+](=O)c1ccc(C=O)cc1OC(=O)c2cccc(Cl)c2	V4N	(5-methanoyl-2-nitro-phenyl) 3-chloranylbenzoate
[O-][V]1(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O1	V4O	cyclo-tetrametavanadate
CCOc1ccc(nc1)c2nnc([C@@H]3C[C@H](C3)NC(=O)c4cccc5nccnc45)n2c6ccccc6F	V4Q	n-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide
Cc1cc2CCCCC(C)(C)c2cc1C(O)=O	V4R	3,9,9-trimethyl-6,7,8,9-tetrahydro-5h-benzo[7]annulene-2-carboxylic acid
C[C@@H]1CN2[C@@H](CCOc3c(Cl)c(c(F)c4ncnc2c34)c5c(O)cccc5F)CN1C(=O)C=C	V4T	1-[(4r,7s)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2
Nc1ccc2ccc(COc3cccc(CNCc4ccccn4)c3)cc2n1	V4V	7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
O[C@@H](CC(=O)C(O)=O)[C@H](O)C=O	V4W	4-deoxy-l-erythro-hex-5-ulosuronic acid
O=C(CC#N)N1CCSCC1	V4X	3-oxo-3-(thiomorpholin-4-yl)propanenitrile
Nc1cccc(CCCNCc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1	V4Y	7-{[3-({[3-(6-aminopyridin-2-yl)propyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
CC(C)Oc1cc([nH]n1)Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl	V4Z	5-chloranyl-n2-[(1s)-1-(5-fluoranylpyridin-2-yl)ethyl]-n4-(3-propan-2-yloxy-1h-pyrazol-5-yl)pyrimidine-2,4-diamine
Cc1cc(C)nc(Sc2c(F)c(F)c(c(F)c2F)[S](N)(=O)=O)n1	V50	4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide
N[S](=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F	V51	4-(1-adamantylamino)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
CCC(=O)N1CCN2[C@H](COc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1	V52	1-[(7s)-11-chloro-12-(5-methyl-1h-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
Nc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O)=O	V53	8-azanyl-4-(phosphonomethoxy)quinoline-2-carboxylic acid
Nc1cccc(CNCc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1	V54	7-{[3-({[(6-aminopyridin-2-yl)methyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
COc1cc(C=O)ccc1O	V55	4-hydroxy-3-methoxybenzaldehyde
CC(C)C[C@@H]1NC(=O)O[C@@H](CCCCCNC(=O)CC[C@@H](CO)NC1=O)c2cccc(Cl)c2	V56	(4s,7s,17s)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
Nc1ccc2ccc(COc3cccc(CNCCc4ccccn4)c3)cc2n1	V57	7-{[3-({[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
COc1cc(ccc1Nc2ncc(C(=O)Oc3ccccc3)c(n2)c4c[nH]c5ccccc45)N6CCC(CC6)N(C)C	V58	phenyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-phenyl]amino]-4-(1h-indol-3-yl)pyrimidine-5-carboxylate
O=C(Cc1cccc(Oc2ccccc2)c1)Nc3sc(N[C@@H]4CCN(C4)c5cccnn5)nn3	V59	2-(3-phenoxyphenyl)-n-[5-[[(3r)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[V](O)=O)[C@@H](O)[C@H]3O	V5A	adenosine-5'-vanadate
CO[S](O)(=O)=O	V5B	methyl sulfate
CN(CCC#N)C(=O)\C=C\c1csc(C)n1	V5C	(2e)-n-(2-cyanoethyl)-n-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
Nc1cccc(CCCCNCc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1	V5D	7-{[3-({[4-(6-aminopyridin-2-yl)butyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
Brc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1NCCc4[nH]cnc4	V5E	5-bromo-4-n-[2-(1h-imidazol-5-yl)ethyl]-2-n-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
C[C@@H](Oc1ccccc1N)C(O)=O	V5F	(2r)-2-(2-azanylphenoxy)propanoic acid
Nc1cccc(CCc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1	V5G	7-({3-[2-(6-aminopyridin-2-yl)ethyl]phenoxy}methyl)quinolin-2-amine
CCCCCCCC[C@H](Br)[C@H](Br)CCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC	V5H	(2s)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(s)-hydroxy{[(1r,2r,3s,4r,5r,6s)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propyl (9r,10s)-9,10-dibromooctadecanoate
Cc1ccccc1CC(C)(C)N	V5I	2-methyl-1-(2-methylphenyl)propan-2-amine
CN1N=Cc2cc(cnc2C1=O)c3cc(NC(=O)c4cccc(c4)C(C)(C)C#N)c(F)cc3C	V5J	3-(2-cyanopropan-2-yl)-n-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide
CC(C)OC(=O)c1cc[nH]n1	V5K	propan-2-yl 1~{h}-pyrazole-3-carboxylate
COc1ccc(cc1)n2cnnn2	V5L	1-(4-methoxyphenyl)-1,2,3,4-tetrazole
COc1cc(ccc1O)\C=C\c2cc(\C=C\C(O)=O)cc(OC)c2O	V5M	(2e)-3-{4-hydroxy-3-[(e)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl}prop-2-enoic acid
N[C@@H]([C@H](O)c1[nH]cnc1)C(O)=O	V5N	(2s,3s)-2-azanyl-3-(1h-imidazol-5-yl)-3-oxidanyl-propanoic acid
OC(=O)/C=C/c1ccc(cc1)N2CCCC2=O	V5O	(2e)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
COc1cc(ccc1O)\C=C\c2ccc(O)c(OC)c2	V5P	lignostilbene
COc1cc2CCN(CCc3ccc(cc3)n4nnc(n4)c5cc(OC)c(OC)cc5NC(=O)[C@H]6CC(=O)c7ccccc7O6)Cc2cc1OC	V5Q	~{n}-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{h}-isoquinolin-2-yl)ethyl]phenyl]-1,2,3,4-tetrazol-5-yl]-4,5-dimethoxy-phenyl]-4-oxidanylidene-2,3-dihydrochromene-2-carboxamide
CC(=O)Nc1ccc(Cl)c(c1)C(O)=O	V5R	5-acetamido-2-chloranyl-benzoic acid
OCCNc1ccc(Br)cc1	V5S	2-[(4-bromophenyl)amino]ethan-1-ol
Nc1nccc(n1)c2c[nH]c3ccccc23	V5T	4-(1~{h}-indol-3-yl)pyrimidin-2-amine
CO[C@@H]1CN(CC[C@@H]1N)c2ccncc2NC(=O)c3nc(cnc3N)c4ncccc4OC(F)(F)F	V5U	(6m)-3-amino-n-{4-[(3r,4s)-4-amino-3-methoxypiperidin-1-yl]pyridin-3-yl}-6-[3-(trifluoromethoxy)pyridin-2-yl]pyrazine-2-carboxamide
F[C@@H]1[C@@H]2O[P@](S)(=O)OC[C@H]3O[C@@H]4[C@H](F)[C@@H]3O[P@@](S)(=O)OC[C@H]2O[C@H]1n5cnc6c(NC\C=C\CNc7ncnc8n4cnc78)ncnc56	V5V	(1r,3r,15e,28r,29r,30r,31r,34r,36r,39s,41r)-29,41-difluoro-34,39-disulfanyl-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaaza-34,39-diphosphaoctacyclo[28.6.4.1~3,36~.1~28,31~.0~4,8~.0~7,12~.0~19,24~.0~23,27~]dotetraconta-5,7,9,11,15,19,21,23,25-nonaene 34,39-dioxide (non-preferred name)
Clc1ccc(Cl)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCC4)n2)c1	V5W	4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-n-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide
COc1ccc2[nH]c(C)c(CC(=O)N[C@H](CCCCCC(=O)NO)C(=O)NCCc3c([nH]c4ccccc34)c5ccccc5)c2c1	V5X	(2r)-n~8~-hydroxy-2-{[(5-methoxy-2-methyl-1h-indol-3-yl)acetyl]amino}-n~1~-[2-(2-phenyl-1h-indol-3-yl)ethyl]octanediamide
NC(=O)C1CCNCC1	V5Y	piperidine-4-carboxamide
COc1cc(cc(OC)c1O)\C=C\2N=C(\C=N/O)N(C\2=O)c3ccc(cc3)[N+](C)(C)C	V5Z	dmhbo+
CC(C)CNC(=O)c1cc[nH]n1	V60	~{n}-(2-methylpropyl)-1~{h}-pyrazole-3-carboxamide
N[C@@H](Cc1c(F)c(F)c(I)c(F)c1F)C(O)=O	V61	2,3,5,6-tetrafluoro-4-iodo-l-phenylalanine
Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCCC4)n2)cc1Br	V62	2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-n-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide
O=C(OC1C[C@H]2CC[C@@H](C1)N2)c3ccccc3	V63	[(1r,5s)-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CC(C)(C)OC(=O)N[C@H]1CCc2oc(CCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H](CC3CCCCC3)NC1=O)nn2	V64	tert-butyl [(4s,7s,10s)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate
NC(=O)c1nc(nc(n1)N(Cc2ccc(Cl)cc2)C3CCCCC3)N4CCOCC4	V65	4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carboxamide
CC(C)(C)OC(=O)N[C@H]1CCc2oc(CCCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H](CC3CCCCC3)NC1=O)nn2	V66	tert-butyl [(4s,7s,10s)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate
OC(=O)c1cc(F)c(F)cc1NC(=O)c2ccc(nn2)n3ccnc3	V67	4,5-difluoro-2-{[6-(1h-imidazol-1-yl)pyridazine-3-carbonyl]amino}benzoic acid
CC(C)COc1ccc2cc(ccc2c1)c3nn(CC4CCN(C)CC4)c5ncnc(N)c35	V68	1-[(1-methylpiperidin-4-yl)methyl]-3-[6-(2-methylpropoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CCCCC[C@@H]1CCCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)O1	V69	(4s,7s,17r)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)NNc3cnccn3)n2	V6A	selinexor, bound form
Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCC4)n2)cc1Br	V6B	2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclopentylamino)-n-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide
COc1cccc(c1)n2cnnn2	V6C	1-(3-methoxyphenyl)-1,2,3,4-tetrazole
C[C@H]1C\C(=C\C=C/C(=O)O[C@@H](Cc2scc(CC[C@@H](N)CC(=O)O1)n2)/C=C(C)/C=C/C(C)=C/CN(C)C)C	V6D	(3s,6z,8e,11s,15r)-15-amino-3-[(1e,3e,5e)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione
Clc1ccc(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC4CCCC4)n2)cc1Cl	V6E	4-(cyclopentylamino)-2-[(3,4-dichlorophenyl)methylamino]-n-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
CNC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O	V6F	(4r)-1-acetyl-4-hydroxy-n-methyl-l-prolinamide
C[C@H]1C[C@@]1(n2c(cc3cc(ccc23)[C@H]4CCOC(C)(C)C4)C(=O)N5CCc6nn(c7cc(C)c(F)c(C)c7)c(N8C=CN(C8=O)c9ccc%10n(C)ncc%10c9F)c6[C@@H]5C)C%11=NOC(=O)N%11	V6G	3-[(1s,2s)-1-(5-[(4s)-2,2-dimethyloxan-4-yl]-2-{(4s)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1h-indazol-5-yl)-2-oxo-2,3-dihydro-1h-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridine-5-carbonyl}-1h-indol-1-yl)-2-methylcyclopropyl]-1,2,4-oxadiazol-5(4h)-one
Fc1ccc(F)c(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC4CCCC4)n2)c1	V6H	2-[[2,5-bis(fluoranyl)phenyl]methylamino]-4-(cyclopentylamino)-n-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
C[S](=O)(=O)Nc1ccccc1F	V6I	n-(2-fluorophenyl)methanesulfonamide
Oc1ccc(cc1)\C=C(/C#N)C(=O)NCCN2CCOCC2	V6K	(~{e})-2-cyano-3-(4-hydroxyphenyl)-~{n}-(2-morpholin-4-ylethyl)prop-2-enamide
Cc1cc([nH]n1)C(=O)NC2CCCC2	V6L	~{n}-cyclopentyl-3-methyl-1~{h}-pyrazole-5-carboxamide
Cc1cccc2c1[nH]c(C(O)=O)c2c3ccccc3	V6M	7-methyl-3-phenyl-1h-indole-2-carboxylic acid
O=C(NCCN1CCOCC1)C(=C/c2ccc3c[nH]nc3c2)/C#N	V6N	(~{e})-2-cyano-3-(2~{h}-indazol-6-yl)-~{n}-(2-morpholin-4-ylethyl)prop-2-enamide
Oc1cccc(Oc2ccccc2)c1	V6P	3-phenoxyphenol
COc1ccccc1CN	V6Q	(2-methoxyphenyl)methanamine
CC[C@H](N)C(=O)N(C)Cc1ccccc1F	V6R	(2s)-2-amino-n-[(2-fluorophenyl)methyl]-n-methylbutanamide
OC(=O)c1ccc(Oc2cccc(O)c2)cc1	V6S	4-(3-hydroxyphenoxy)benzoic acid
COc1cc(cc(OC)c1O)/C=C/2N=C(C)N(C/2=O)c3ccc(cc3)[N+](C)(C)C	V6T	dmhbi+
COC(=O)c1ccccc1Cc2cn(C)nc2c3cc(Cl)nc(N)n3	V6U	methyl 2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-methyl-pyrazol-4-yl]methyl]benzoate
Cc1c([nH]c2ccc(Br)cc12)C(O)=O	V6V	5-bromo-3-methyl-1h-indole-2-carboxylic acid
N[C@@H](Cc1cn(CC(O)=O)c2ccccc12)C(O)=O	V6W	ne-acetyl-l-tryptophan
Cc1cc(Oc2nccc3occc23)ccc1c4n5ccnc5cnc4C	V6X	4-[3-methyl-4-(6-methylimidazo[1,2-a]pyrazin-5-yl)phenoxy]furo[3,2-c]pyridine
OC(=O)c1[nH]c2ccccc2c1c3cccc(OCc4cccc(Oc5ccc(cc5)C(O)=O)c4)c3	V6Y	3-(3-{[3-(4-carboxyphenoxy)phenyl]methoxy}phenyl)-1h-indole-2-carboxylic acid
COC(=O)CNC(=O)c1ccccc1Cl	V6Z	methyl n-(2-chlorobenzoyl)glycinate
N1c2c(N[Ru]134([n+]5cccc6ccc7ccc[n+]3c7c56)[n+]8cccc9ccc%10ccc[n+]4c%10c89)c%11ccccc%11c%12ccccc2%12	V70	ruthenium polypyridyl complex (delta enantiomer)
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@H]1F	V71	(1r,2r,3s,4r,6s)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-d-galactopyranoside
CCC(=O)N(C)[C@H]1C[C@](C)(C1)Oc2nc(cn3nccc23)c4cnn(C)c4	V72	n-methyl-n-[(1s,3r)-3-methyl-3-{[(6m,8s)-6-(1-methyl-1h-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide
CN(CCO)C(=O)Cc1ccccc1	V73	n-(2-hydroxyethyl)-n-methyl-2-phenylacetamide
OC(=O)c1[nH]c2ccccc2c1c3cccc(COCc4cccc(Oc5ccc(cc5)C(O)=O)c4)c3	V74	3-[3-({[3-(4-carboxyphenoxy)phenyl]methoxy}methyl)phenyl]-1h-indole-2-carboxylic acid
CC(=O)O[C@H]1CO[C@@H]([C@@H](O)[C@@H]1OC(C)=O)C(O)=O	V75	(2~{s},3~{s},4~{s},5~{s})-4,5-diacetyloxy-3-oxidanyl-oxane-2-carboxylic acid
CCCCCCC[C@H](OCC(O)=O)c1ccc(Cl)cc1	V77	{[(1s)-1-(4-chlorophenyl)octyl]oxy}acetic acid
COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O)C(C)C)cc2)Cc3ccc(cc3)[C@@H]4C[CH]=[S]=[CH]4)C(C)(C)C	V78	methyl n-[(2s)-1-[2-[[4-[(3s)-3,4-dihydrothiophen-3-yl]phenyl]methyl]-2-[3-[(3z,8s,11r)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
CCC1=C(C)C2=Cc3n4c(C=C5[C@@H](C)[C@@H](CCC(O)=O)C6=[N@+]5[Cu@@]47[N@]8C(=CC1=[N@@+]27)C(=C(C(O)=O)C8=C6CC(O)=O)C)c(C)c3C=C	V79	copper;trisodium;18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylate 
CON(C)Cc1ccc(O)c2C(=O)C3=C(O)[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H](N(C)C)C(=C(C(N)=O)C4=O)O	V7A	sarecycline
CC(C)CCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC(C)C	V7B	[(2~{s})-3-[(2~{r},3~{r},4~{r},5~{s},6~{r})-6-(hydroxymethyl)-5-[(2~{r},3~{r},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate
C[C@H](CNC(=O)c1ccccc1)C#N	V7C	n-[(2r)-2-cyanopropyl]benzamide
CC[C@H](O[P@@](CCC(N)(N)C(O)=O)Oc1ccccc1)C(=O)NCC(O)=O	V7D	2,2-diamino-4-[(s)-({(2s)-1-[(carboxymethyl)amino]-1-oxobutan-2-yl}oxy)(hydroxy)phosphanyl]butanoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@@H]3O)n6cnc7c(N)ncnc67	V7E	3',3'-c-di-araamp
N1c2c(N[Ru]134([n+]5cccc6ccc7ccc[n+]3c7c56)[n+]8cccc9ccc%10ccc[n+]4c%10c89)c%11ccccc%11c%12ccccc2%12	V7F	ruthenium polypyridyl complex (lambda enantiomer)
COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)c4sc5ccccc5n4	V7G	n-[(2s)-1-({(1s,2s)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1h-indole-2-carboxamide
OC(=O)CC[C@H]1COc2c(O1)ccc(CNCc3ccccc3C(=O)NCc4ccccc4)c2C(O)=O	V7H	(2s)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CCC(=O)N1CC[C@@H]2[C@H]1C[C@]2(C)Oc3nc(cn4nccc34)c5cnn(C)c5	V7I	1-[(1s,5s,6s)-6-methyl-6-{[(6m,8r)-6-(1-methyl-1h-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one
NC(=O)CN1C(=O)CCC1=O	V7J	2-(2,5-dioxopyrrolidin-1-yl)acetamide
N[C@@H](CCC(=O)N[C@@H](CSc1ccc(c2nonc12)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O	V7K	(2~{s})-2-azanyl-5-[[(2~{r})-1-(2-hydroxy-2-oxoethylamino)-3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
CNCC(=O)N(C)c1ccccn1	V7L	n,n~2~-dimethyl-n-(pyridin-2-yl)glycinamide
Cc1cc(C)cc(F)c1	V7M	1-fluoro-3,5-dimethylbenzene
COC(C)(C)C/C=C/C(C)=C/C=C/C(C=O)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/CC/C=C(C)/C=C/C=C(C)/C(O)=O	V7N	(2~{e},4~{e},6~{e},10~{e},12~{e},14~{e},16~{e},18~{e},20~{e},22~{z},24~{e},26~{e},28~{e})-23-methanoyl-31-methoxy-2,6,10,14,19,27,31-heptamethyl-dotriaconta-2,4,6,10,12,14,16,18,20,22,24,26,28-tridecaenoic acid
O=[V]O[V](=O)(=O)O[V](=O)(=O)O[V](=O)=O.O=[V](=O)O[V](=O)(=O)=O.O=[V](=O)=O	V7O	meta vanadate
N[C@@H](Cc1ccnc2ccc(F)cc12)C(O)=O	V7P	(2s)-2-amino-3-(6-fluoroquinolin-4-yl)propanal
NCc1cccc2nsnc12	V7Q	2,1,3-benzothiadiazol-4-ylmethanamine
Nc1ccc(cc1)[S](=O)(=O)N[C@@H]2CC[C@@H](O)CC2	V7R	4-azanyl-~{n}-(4-oxidanylcyclohexyl)benzenesulfonamide
CSCc1cccc(CSC)c1	V7S	1,3-bis[(methylsulfanyl)methyl]benzene
NCCCC[C@@H](NC(N)=N)C(O)=O	V7T	(2r)-6-azanyl-2-carbamimidamido-hexanoic acid
Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O	V7U	2,4-dinitroaniline
OC(=O)c1cccc(c1)c2cccc(c2)c3[nH]nnn3	V7V	3-[3-(1~{h}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
OC(=O)[C@@H]1CS[C@H](N1)c2sccc2	V7W	(2s,4r)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid
NCc1cccnc1N2CCCC2	V7X	1-[2-(pyrrolidin-1-yl)pyridin-3-yl]methanamine
C[C@H](NC(=O)c1c(N)nn2cccnc12)C3=Cc4cccc(C#Cc5cnn(C)c5)c4C(=O)N3c6ccccc6	V7Y	2-amino-n-[(1s)-1-{8-[(1-methyl-1h-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
C[S](N)(=O)=O	V7Z	methanesulfonamide
CN(C)CCc1cc(F)c(F)c(CCc2cc(C)nc(N)n2)c1	V80	4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine
C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4ccn5nc(N)c(c6cnn(C)c6)c5n4	V81	5-[2-amino-3-(1-methyl-1h-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1s)-1-cyclopropylethyl]-7-(trifluoromethyl)-2,3-dihydro-1h-isoindol-1-one
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)OCn4cc(CNC(=O)[C@H](CNC(=O)[C@H](CNC(=O)CNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(O)c6O)NC(=O)c7cccc(O)c7O)nn4)c(F)c2	V82	[4-[[[(2~{s})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{s})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]ethanoylamino]propanoyl]amino]propanoyl]amino]methyl]-1,2,3-triazol-1-yl]methyl 4-[4-[(5~{s})-5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazine-1-carboxylate
COC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(O)=O)sc3CCCCCc13	V83	(1r,6r)-6-{[3-(methoxycarbonyl)-5,6,7,8-tetrahydro-4h-cyclohepta[b]thiophen-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
C[C@@H](C1CC1)N2Cc3cc(cc(C)c3C2=O)c4ccn5nc(N)c(C(=O)N[C@@H]6C[C@@H](O)C6)c5n4	V84	2-amino-5-{2-[(1s)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1h-isoindol-5-yl}-n-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
S[C@H](Cc1ccccc1)C(=O)Nc2ccccc2	V85	(2r)-n,3-diphenyl-2-sulfanyl-propanamide
CCNC(=O)c1ccccc1Br	V86	2-bromo-n-ethylbenzamide
O=CNCCCCc1ccccc1	V87	n-(4-phenylbutyl)formamide
COc1cc2c(NC3CCN(CC3)C(C)C)nc(NCCN(C)C)nc2cc1OCCCN4Cc5ccccc5C4	V88	7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-2n-[2-(dimethylamino)ethyl]-6-methoxy-4n-(1-propan-2-ylpiperidin-4-yl)quinazoline-2,4-diamine
O=C1N(CCCN2CCOCC2)C(=O)c3c(NCCCN4CCOCC4)cc5C(=O)N(CCCN6CCOCC6)C(=O)c7c(NCCCN8CCOCC8)cc1c3c57	V8A	2,7-bis[3-(morpholin-4-yl)propyl]-4,9-bis{[3-(morpholin-4-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2h,7h)-tetrone
Cc1ccc2n1CC(=NC2=O)c3ccc(cc3)C(C)(C)O	V8B	6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{h}-pyrrolo[1,2-a]pyrazin-1-one
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(cc4C([O-])=O)C(N)=O)=[N+](C)C)c1	V8C	5-aminocarbonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidene-xanthen-9-yl]benzoate
CCOC(=O)c1cncn1[C@H](C)c2ccccc2	V8D	etomidate
CCCC(=O)N1CCN(CC1)CC(O)=O	V8E	(4-butanoylpiperazin-1-yl)acetic acid
CCCC[C@H]1CC[C@@H](CC1)C(O)=O	V8G	trans-4-butylcyclohexane-1-carboxylic acid
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O	V8H	[[(2~{r},3~{s},4~{r},5~{r})-5-(3-aminocarbonyl-4~{h}-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
N[S](=O)(=O)c1cc(C(O)=O)c(Cl)cc1Cl	V8I	2,4-dichloro-5-sulfamoylbenzoic acid
C[C@@H](CCO[P](O)(O)=O)CC\C=C(C)\C=C\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC/C=C(C)/CC\C=C(/C)CC/C=C(C)/CCC=C(C)C	V8K	dolichylphosphate
CC(=O)NNc1ccccc1	V8L	n'-phenylacetohydrazide
Oc1ccc(cc1CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[N+]([O-])=O	V8M	n-[2-(2-hydroxy-5-nitrophenyl)ethyl]-5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanamide
NCc1cccc(CC(O)=O)c1	V8N	2-[3-(aminomethyl)phenyl]ethanoic acid
Cc1cc(cnc1c2cccc3ncccc23)c4sc(cc4)[S](N)(=O)=O	V8O	5-(5-methyl-6-quinolin-5-yl-pyridin-3-yl)thiophene-2-sulfonamide
CCCCCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCC	V8P	(3r)-n-[(2s,3r)-1-(alpha-d-galactopyranosyloxy)-3-hydroxyheptadecan-2-yl]-3-hydroxyheptadecanamide
CC1=NNC(=O)NC1=S	V8Q	6-methyl-5-sulfanylidene-2h-1,2,4-triazin-3-one
O[C@H]1[C@H](O)[C@H](n2cc(CCc3cccc(Oc4ccccc4)c3)nc2[C@@H]1O)C(O)=O	V8R	(5~{s},6~{r},7~{s},8~{s})-6,7,8-tris(oxidanyl)-2-[2-(3-phenoxyphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid
CC(C)Oc1ccc(cc1)[C@@H](C)N	V8T	(1r)-1-{4-[(propan-2-yl)oxy]phenyl}ethan-1-amine
CCC1=C(C)C(=O)N=C1Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C	V8U	3-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{h}-pyrrol-2-yl]methyl]-4-methyl-1~{h}-pyrrol-3-yl]propanoic acid
N[C@H](O)[C@@H]1CCCN1	V8W	(r)-azanyl-[(2s)-pyrrolidin-2-yl]methanol
Fc1cc(F)c2[nH]c(cc2c1)C(=O)N[C@@H](CC3CC3)C(=O)N[C@H](CC4=CCC=NC4=O)C=N	V8X	n-[(2s)-3-cyclopropyl-1-({(1e,2r)-1-imino-3-[(3r)-2-oxo-2,3-dihydropyridin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-5,7-difluoro-1h-indole-2-carboxamide
OC(=O)CCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12	V8Y	7-{[(5-chloronaphthalen-1-yl)sulfonyl]amino}heptanoic acid
CC\1=C/CC(C)(C)\C=C\C\C(=C\CC\1)C	V8Z	(1e,4e,8e)-2,6,6,9-tetramethyl-1,4-8-cycloundecatriene
N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC2CCCCCCC2	V90	2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
O=C(Nc1sc(cc1)C(=O)N2CC(C2)c3sccn3)[C@@H]4CCCN4	V91	n-(5-{3-[(2s)-1,3-thiazolidin-2-yl]azetidine-1-carbonyl}thiophen-2-yl)-l-prolinamide
OC1=C(C#N)C(=O)Nc2ccccc12	V92	4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbonitrile
COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3	V95	methyl n-(6-benzoyl-1h-benzimidazol-2-yl)carbamate
N[C@@H](Cc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c4cc(O)c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O)C(O)=O	V96	7-[5-[(2~{s})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid
NC1=Nc2sc(CCCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1	V97	n-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl}-l-glutamic acid
Clc1ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(CC4CCNCC4)Cc5ccccc5)cc1	V98	~{n}4-[(4-chlorophenyl)methyl]-~{n}4-cyclopentyl-~{n}1-(phenylmethyl)-~{n}1-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide
CCSc1nnc(CC)n1N	V99	3-ethyl-5-(ethylsulfanyl)-4h-1,2,4-triazol-4-amine
NC1=Nc2sc(CCCCc3oc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1	V9A	n-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]furan-2-carbonyl}-l-glutamic acid
CCC(=O)c1c[nH]c(c1)C(=O)NC	V9B	n-methyl-4-propanoyl-1h-pyrrole-2-carboxamide
OC(=O)NCCc1ccccc1	V9C	2-phenylethylcarbamic acid
ONC(=O)c1cccc(c1)C(=O)NO	V9D	n~1~,n~3~-dihydroxybenzene-1,3-dicarboxamide
Cn1cc(Cc2sccc2)c(n1)c3cc(Cl)nc(N)n3	V9E	4-chloranyl-6-[1-methyl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrimidin-2-amine
CN1C(=O)[N@@]2Cc3n(Cc4ccc(cc4)C(=O)NO)c5ccc(OCCN6CCOCC6)cc5c3[C@@](C)(C2)C1=O	V9F	marbostat 200
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n]3cn(C)c4C(=O)NC(=Nc34)N)O[C@H]1n5cnc6c(N)ncnc56	V9G	7-methyl-guanosine-5'-triphosphate-5'-(2'-o-methyl)-adenosine
CNC(=O)c1cc(n(n1)[C@@H](C)c2ccccc2)C(=O)N[C@H]3CC[C@H](O)CC3	V9H	3n-methyl-5n-(4-oxidanylcyclohexyl)-1-[(1s)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CCOC(=O)N1CCC[C@@H](C1)C(=O)NOC	V9I	ethyl (3s)-3-(methoxycarbamoyl)piperidine-1-carboxylate
Oc1ccc(Oc2sc3cc(O)ccc3c2c4ccc(F)cc4)cc1	V9J	3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophene-6-ol
CNC(=O)c1oc([C@@H](C)c2ccccc2)c(c1)C(=O)N[C@H]3CC[C@H](O)CC3	V9K	2n-methyl-4n-(4-oxidanylcyclohexyl)-5-[(1s)-1-phenylethyl]furan-2,4-dicarboxamide
COc1cccc(C=O)c1O	V9L	ortho-vanillin
CC(C)[C@H]([NH+](C)CC[C@H](C)CC(C)(C)C)C(O)=O	V9M	(3r)-n-[(1s)-1-carboxy-2-methylpropyl]-n,3,5,5-tetramethylhexan-1-aminium
CNC(=O)c1cc(cc2c1OC[C@@]2(C)c3ccccc3)C(=O)NC4[C@@H]5COC[C@H]45	V9N	(3s)-n7,3-dimethyl-n5-[(1r,5s)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2h-1-benzofuran-5,7-dicarboxamide
NCCc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c4cc(O)c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O	V9O	7-[5-(2-azanylethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid
ClCCn1ccnc1	V9P	1-(2-chloroethyl)-1h-imidazole
CNC(=O)c1cc(cc2[C@@H](COc12)c3cccc4[nH]ccc34)C(=O)NC5[C@@H]6COC[C@H]56	V9Q	(3s)-3-(1h-indol-4-yl)-n7-methyl-n5-[(1r,5s)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CC(C)(C)OC(=O)NC1=CC=CN([C@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)C(=O)NCc4ccccc4)C1=O	V9R	~{tert}-butyl ~{n}-[1-[(2~{r})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{s},3~{s})-3-oxidanyl-4-oxidanylidene-1-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
OC(=O)c1nc(ccc1OCCc2ccccc2)c3ccc4CCCC(=N/Nc5scc(n5)C(=O)NCc6ccccc6)\c4c3	V9S	6-[(8e)-8-{2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]hydrazinylidene}-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(2-phenylethoxy)pyridine-2-carboxylic acid
CNc1cc(ncn1)N2CCC[C@@](O)(CNC(=O)c3ccc(CN4CC5(CCC5)[C@@H]4C6CC6)cc3O)C2	V9T	4-[[(3s)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-n-[[(3r)-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide
NC1=NC(=O)c2cc(Cl)ccc12	V9U	3-azanyl-6-chloranyl-isoindol-1-one
NC1=Nc2sc(CCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1	V9V	n-(5-{3-[(1s,7r,8r,9s)-4-amino-2-oxo-7lambda~4~-thia-3,5-diazatetracyclo[4.3.0.0~1,7~.0~7,9~]nona-3,5-dien-8-yl]propyl}thiophene-2-carbonyl)-l-glutamic acid
CC1(C)CCN(CC1)Cc2ccc3[nH]c(C[C@]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)nc3c2	V9W	(3~{r})-3-[[5-[(4,4-dimethylpiperidin-1-yl)methyl]-1~{h}-benzimidazol-2-yl]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-ol
NC(=O)CCc1c[nH]c2ccccc12	V9X	3-(1h-indol-3-yl)propanamide
ONC(=O)c1oc(cc1)C(=O)NO	V9Y	n~2~,n~5~-dihydroxyfuran-2,5-dicarboxamide
CNC(=O)CN(CC(c1ccccc1)c2ccccc2)C(=O)c3cc(C)c(OC)c(C)c3	V9Z	n-(2,2-diphenylethyl)-4-methoxy-3,5-dimethyl-n-[2-(methylamino)-2-oxidanylidene-ethyl]benzamide
CCCCCC\C=C/CCCCCCCCCCOC(C)=O	VA	(z)-octadec-11-enyl acetate
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=CC(=O)c4c3C2=O)NC(=O)\C(=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C	VA0	rifamycin s
OB(O)c1sc2ccc(CN(C=O)C=O)cc2c1	VA1	{5-[(diformylamino)methyl]-1-benzothien-2-yl}boronic acid
O.[O-].O=[V](=O)O[V]O[V](=O)=O	VA3	trivanadate
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@H](Cl)[P](O)(O)=O)O3	VA4	5'-o-[(r)-{[(r)-[(r)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyadenosine
Nc1ncnc2n(cnc12)[C@@H]3C[C@@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@@](F)(Cl)[P](O)(O)=O)O3	VA5	9-{5-o-[(r)-{[(r)-[(s)-chloro(fluoro)phosphonomethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-alpha-d-threo-pentofuranosyl}-9h-purin-6-amine
Nc1ncnc2n(cnc12)[C@@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C(F)(F)[P](O)(O)=O)O3	VA6	9-{2-deoxy-5-o-[(s)-{[(s)-[difluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-d-erythro-pentofuranosyl}-9h-purin-6-amine
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O)O3	VA7	2'-deoxy-5'-o-[(r)-{[(r)-[dichloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine
CC1(C)CCN(CC1)Cc2ccc(cc2)C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5cccc6nc[nH]c56)ncn4	VA8	~{n}-[[(3~{r})-1-[6-(3~{h}-benzimidazol-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzamide
CC(=O)NCCc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c4cc(O)c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O	VA9	7-[5-(2-acetamidoethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid
CC(C)[C@H](N)C(=O)N[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	VAA	n-[valinyl]-n'-[adenosyl]-diaminosufone
OC(=O)CCC(=O)Nc1ccc2nc(SCC=C)sc2c1	VAB	4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid
O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C[C@@H](Cc4ccccc4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56	VAC	n,n-bis(2-hydroxy-1-indanyl)-2,6-diphenylmethyl-4-hydroxy-1,7-heptandiamide
CC(C)[C@@H](O)C(O)=O	VAD	deaminohydroxyvaline
OC(=O)C(\Oc1cccc(C(O)=O)c1O)=C/c2ccccc2	VAE	3-{[(e)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid
CC(C)[C@H](N)C(C)=O	VAF	methylvaline
CC[C@@H](O)[C@H](N)C(O)=O	VAH	(3r)-3-hydroxy-l-norvaline
CC(C)[C@H](N)C(O)O	VAI	(2s)-2-amino-3-methylbutane-1,1-diol
OC(=O)c1ccc(cc1)c2cccc(c2)C(O)=O	VAJ	[1,1'-biphenyl]-3,4'-dicarboxylic acid
CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC	VAK	methyl (1r,2r,4s)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
CC(C)[C@H](N)C(O)=O	VAL	valine
CC(C)[C@H]([NH-])C([O-])=O	VAL_LEO2	l-valine c-terminal deprotonated fragment
CC(C)[C@H]([NH-])C(O)=O	VAL_LEO2H	l-valine c-terminal protonated fragment
CC(C)[C@H](N)C(O)=O	VAL_LFOH	l-valine free neutral
CC(C)[C@H]([NH3+])C([O-])=O	VAL_LFZW	l-valine free zwitterion
CC(C)[C@H]([NH-])[C-]=O	VAL_LL	l-valine-linking embedded fragment
CC(C)[C@H]([NH3+])[C-]=O	VAL_LSN3	l-valine n-terminal protonated fragment
OC(=O)c1ccnc(c1)c2cc(ccc2O)C#N	VAO	2-(5-cyano-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
COc1cc2C(=CC(=O)N(C)c2c(OC)c1OC)C	VAP	6,7,8-trimethoxy-1,4-dimethylquinolin-2(1h)-one
Oc1cc(CN2CC3(CCC3)[C@@H]2C4CC4)ccc1C(=O)NC[C@]5(O)CCCN(C5)c6cc(NCc7ccccc7)ncn6	VAQ	4-[[(3s)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-2-oxidanyl-n-[[(3r)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
Nc1nccc(n1)c2c3ccnc(N)n3c4nccc(O)c24	VAR	9-amino-5-(2-aminopyrimidin-4-yl)pyrido[3',2':4,5]pyrrolo[1,2-c]pyrimidin-4-ol
CC(C)[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(O)=O	VAS	(2s,4s,5s)-5-amino-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanoic acid
O[C@]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN5CC6(CCCC6)C5)cc4	VAT	4-(2-azaspiro[3.4]octan-2-ylmethyl)-~{n}-[[(3~{r})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
C[C@@]1(O)C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O	VAU	(1~{r},3~{r},4~{s},5~{r})-3-methyl-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid
Cn1nc(cc1[B](O)=O)C(F)(F)F	VAV	[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-oxidanyl-oxidanylidene-boron
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CCNCCc3c[nH]c4ccccc34	VAW	(2s,3r,4s)-methyl 4-(2-(2-(1h-indol-3-yl)ethylamino)ethyl)-2-((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)-3-vinyl-3,4-dihydro-2h-pyran-5-carboxylate
C[C@](O)(c1csc(c1)C(=O)c2cncnc2N[C@@H]3C[C@H](CO[S](N)(=O)=O)[C@@H](O)[C@H]3O)c4cccc(Br)n4	VAY	{(1r,2r,3s,4r)-4-[(5-{4-[(1s)-1-(6-bromopyridin-2-yl)-1-hydroxyethyl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl}methyl sulfamate
CS[C@H](O)[C@@H](OC(=O)[C@H](C[S@@H]=O)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O	VAZ	n^6^-{(1r)-2-{[(1s,2r)-1-carboxy-2-hydroxy-2-(methylsulfanyl)ethyl]oxy}-1-[(oxidosulfanyl)methyl]-2-oxoethyl}-6-oxo-l-lysine
Nc1nc(N)c(C#CC2CC2)c(n1)c3ccccc3F	VB0	5-(2-cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine
CC[C@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O	VB1	n^6^-[(1r)-2-{[(1s)-1-carboxypropyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-l-lysine
CNc1cc(ncn1)N2CCC[C@](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3O)C2	VB2	4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{n}-[[(3~{s})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide
C[C@@H](CC1CCCCC1)NCc2ccccc2O	VB3	2-({[(2s)-1-cyclohexylpropan-2-yl]amino}methyl)phenol
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H](Cc2c[nH]c3ccccc23)C(O)=O)c1O	VB4	(e)-n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-d-tryptophan
CNc1cc(ncn1)N2CCC[C@@](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3O)C2	VB5	4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{n}-[[(3~{r})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide
CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc4c(Sc5ncccc5CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1=O)cccc4c6ccc(cc6)C(O)=O	VB6	zosurabalpin
N[S](=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc2ncncc2C(=O)c3scc(c3)[C@@H]4OCCc5ccccc45	VB7	{(1r,2s,4r)-4-[(5-{4-[(1r)-3,4-dihydro-1h-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate
CSc1cc(CN2CCC(C)(C)CC2)ccc1C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4	VB8	4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methylsulfanyl-~{n}-[[(3~{r})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
CN(C)CCN1C(=S)Nc2ccsc2C1=O	VB9	3-[2-(dimethylamino)ethyl]-2-sulfanylidene-2,3-dihydrothieno[3,2-d]pyrimidin-4(1h)-one
N[S](=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c3ccn(Cc4ccccc4)n3)[C@H](O)[C@@H]1O	VBA	[(1r,2r,3s,4r)-4-{[5-(1-benzyl-1h-pyrazole-3-carbonyl)pyrimidin-4-yl]amino}-2,3-dihydroxycyclopentyl]methyl sulfamate
CN(C)CCOC(=O)c1n(C)nc(c1Cc2ccccc2)c3cc(Cl)nc(N)n3	VBB	2-(dimethylamino)ethyl 5-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-2-methyl-4-(phenylmethyl)pyrazole-3-carboxylate
Nc1ccc(cc1)c2cccc(c2)C(O)=O	VBC	3-(4-aminophenyl)benzoic acid
C[C@@H]1N(CC2CC2)c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O	VBD	(7s)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5h)-one
CNC(=O)CN(C[C@@H](C)c1ccccc1)C(=O)C2=CN(C)C(=O)C(=C2)C	VBE	1,5-dimethyl-n-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-n-[(2s)-2-phenylpropyl]pyridine-3-carboxamide
Cc1c(cccc1c2cc(nc(N)n2)C3=CC(=O)N(Cc4cccc(n4)C(C)(C)O)C=C3)C#N	VBF	3-[2-azanyl-6-[2-oxidanylidene-1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]pyridin-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile
CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(OCc4c(F)cccc4C#N)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5	VBG	2-({[2-(4-{(3r)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile
CNC(=O)CN(CC(c1ccccc1)c2ccccc2)C(=O)C3=CN(C)C(=O)C(=C3)C	VBH	n-(2,2-diphenylethyl)-1,5-dimethyl-n-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-pyridine-3-carboxamide
CNC(=O)CN(c1cccc(Cl)c1)[S](C)(=O)=O	VBI	n~2~-(3-chlorophenyl)-n~2~-(methanesulfonyl)-n-methylglycinamide
C[S](=O)(=O)Nc1cccc(c1)c2nc(N)nc(N)c2C#CC3CC3	VBJ	~{n}-[3-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide
NC[C@H]1OCCc2sccc12	VBK	[(4s)-6,7-dihydro-4h-thieno[3,2-c]pyran-4-yl]methanamine
CCCCC[C@@H](O)[C@H](CO)CCCCC	VBL	(2~{s},3~{r})-2-pentyloctane-1,3-diol
COC(=O)N=C1NN2[C@H](c3ccc(cc3)C#N)C(=C(C)N(c4cccc(c4)C(F)(F)F)C2=N1)C#N	VBM	methyl {(7r)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}carbamate
C[C@H]1OC(=N[C@@H]1C(=O)NCCCN(CCCNC(=O)c2cccc(O)c2O)C(=O)[C@H]3N=C(O[C@@H]3C)c4cccc(O)c4O)c5cccc(O)c5O	VBN	(4s,5r)-n-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-n-[3-({[(4s,5r)-2-(2,3-dihydroxyphenyl)-5-met hyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
COC(=O)CCN1C=CC(=O)NC1=O	VBO	methyl 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)propanoate
N[C@H](CN1C=CC(=O)N(Cc2ccc(cc2)C(O)=O)C1=O)C(O)=O	VBP	4-({3-[(2r)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2h)-yl}methyl)benzoic acid
OC(=O)CNC(=O)c1cccc2C(=O)c3ccccc3c12	VBQ	2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid
Cc1[nH]c2cc(Cl)c(cc2c1)C(O)=O	VBR	6-chloranyl-2-methyl-1~{h}-indole-5-carboxylic acid
CCn1c(nc2c1ncnc2c3ccc4NC(=O)[C@@](C)(Cc5ccccc5)c4c3)c6cnc(C)nc6	VBS	(3s)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9h-purin-6-yl]-3-methyl-1,3-dihydro-2h-indol-2-one
OC(=O)c1cc(F)c(Cl)nc1Cl	VBT	2,6-bis(chloranyl)-5-fluoranyl-pyridine-3-carboxylic acid
CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24	VBU	clozapine
O[S](=O)(=O)c1ccc(cc1)c2ccc(cc2)[S](O)(=O)=O	VBV	[1,1'-biphenyl]-4,4'-disulfonic acid
Cc1cc(O)c2cc(F)ccc2n1	VBW	6-fluoranyl-2-methyl-quinolin-4-ol
CNC(=O)CNc1ccccc1C(=O)NC	VBX	n-methyl-2-{[2-(methylamino)-2-oxoethyl]amino}benzamide
C[C@@H](NC(=O)c1cc(NC(=O)C=C)ccc1C)c2cccc3ccccc23	VBY	5-(acryloylamino)-2-methyl-n-[(1r)-1-(naphthalen-1-yl)ethyl]benzamide
OC[C@H]1C[C@@H]2[C@@H](O)[C@@H](O)[C@@]1(O)CN2Cc3ccccc3	VBZ	(1r,4r,5r,7r,8r)-2-benzyl-5-hydroxymethyl-2-aza-bicyclo[2.2.2]octane-4,7,8-triol
COC(=O)c1c(O)cc(O)c(Cl)c1CCc2ccccc2Cc3ccc(F)cc3	VC1	methyl 3-chloro-2-(2-{2-[(4-fluorophenyl)methyl]phenyl}ethyl)-4,6-dihydroxybenzoate
CC1(C)S[C@@H]2CS[C@@H](CS)N2[C@H]1C(O)=O	VC2	(3s,5s,7ar)-2,2-dimethyl-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
[O-][N+](=O)c1ccc(cc1)c2cc[nH]n2	VC3	3-(4-nitrophenyl)-1h-pyrazole
COC(=O)c1c(O)cc(O)c(Cl)c1CCc2cccnc2Cc3ccccc3	VC4	methyl 2-[2-(2-benzylpyridin-3-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate
COC(=O)c1c(O)cc(O)c(Cl)c1CCc2ccccc2Cc3ccccc3	VC5	methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@H](CO[P](O)(=O)O[P](O)(=O)[C@@](F)(Cl)[P](O)(O)=O)O2	VC6	4-amino-1-{5-o-[(r)-{[(r)-[(s)-chloro(fluoro)phosphonomethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-alpha-l-threo-pentofuranosyl}pyrimidin-2(1h)-one
C[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N	VC7	5'-o-[(r)-hydroxy(methyl)phosphoryl]guanosine
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@H](CO[P](O)(=O)O[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O)O2	VC8	4-amino-1-{2-deoxy-5-o-[(r)-{[(r)-[dichloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-l-threo-pentofuranosyl}pyrimidin-2(1h)-one
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C(Br)(Br)[P](O)(O)=O)O2	VC9	2'-deoxy-5'-o-[(r)-{[(r)-[dibromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
CCCCCC\C=C/CCCCCCCCCC(O)=O	VCA	vaccenic acid
OC(=O)[C@H](NC(=O)c1cccc2C(=O)c3ccccc3c12)c4ccccc4	VCB	(2~{r})-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]-2-phenyl-ethanoic acid
Nc1ccccc1n2ncc(C(O)=O)c2C(F)(F)F	VCC	1-(2-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)[S](C)(=O)=O	VCD	4-{4-[(3r)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1h-indole
OC(=O)C(\Oc1cccc(C(O)=O)c1O)=C/C2CC2	VCE	3-{[(e)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid
CN1CCN(CC1)C2=Nc3ccc(Cl)cc3Oc4ccccc24	VCF	2-chloranyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CCCCCCCC\C=C\CCCCCCCC(=O)OCCOC[C@H](OCCO)[C@H]1O[C@H](C[C@H]1OCCO)OCCO	VCG	2-hydroxyethyl 2-deoxy-3,5-bis-o-(2-hydroxyethyl)-6-o-(2-{[(9e)-octadec-9-enoyl]oxy}ethyl)-alpha-l-xylo-hexofuranoside
CC(=O)N1Cc2cc(ccc2[C@@H]1C(=O)Nc3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[S](C)(=O)=O	VCH	(1~{r})-2-ethanoyl-~{n}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
C[S](=O)(=O)Nc1ccc(cc1)c2nc(N)nc(N)c2C#CC3CC3	VCI	~{n}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide
Fc1ccc(cc1)[P+](c2ccc(F)cc2)(c3ccc(F)cc3)c4ccc(F)cc4	VCJ	tetrakis(4-fluorophenyl)phosphanium
CC[S](=O)(=O)c1ccc(cc1)[C@@H](CC(=O)NC)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F	VCK	(2~{r})-2-(4-ethylsulfonylphenyl)-~{n}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{n}'-methyl-butanediamide
NC(SCCCc1c[nH]cn1)=NCc2ccc(Cl)cc2	VCL	3-(1~{h}-imidazol-4-yl)propyl ~{n}'-[(4-chlorophenyl)methyl]carbamimidothioate
CCN(CC)C(=O)c1cccc2C(=O)c3ccccc3c12	VCN	~{n},~{n}-diethyl-9-oxidanylidene-fluorene-4-carboxamide
CCOC(=O)/C(C#N)=C1/CCCCCN1	VCO	ethyl (2z)-(azepan-2-ylidene)(cyano)acetate
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](C[C@@H]2C(=O)Nc3ccccc23)C(O)=O)c1O	VCP	(e)-n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-[(3s)-2-oxo-2,3-dihydro-1h-indol-3-yl]-l-alanine
OC(=O)[C@](O)(C1CCCC1)c2ccccc2	VCQ	(2~{s})-2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoic acid
Cc1[nH+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C[C@@H]2C(=O)Nc3ccccc23)C(O)=O)c1[O-]	VCS	4-[(e)-({1-carboxy-2-[(3s)-2-oxo-2,3-dihydro-1h-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
CN(C)C(=O)c1cccc2C(=O)c3ccccc3c12	VCT	~{n},~{n}-dimethyl-9-oxidanylidene-fluorene-4-carboxamide
CNC1CCCCC1	VCU	~{n}-methylcyclohexanamine
CC[S](=O)(=O)Nc1cc(cc2n(ccc12)[C@](C)(c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC6CNC6	VCV	n-(6-{5-[(azetidin-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridin-3-yl}-1-[1,1-di(pyridin-2-yl)ethyl]-1h-indol-4-yl)ethanesulfonamide
OC[C@@H](O)CO[C@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O	VCW	[(2s,3s,4s,5r,6s)-6-[(2r)-2,3-bis(oxidanyl)propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid
COC(=O)c1n[nH]c(C)c1Br	VCX	methyl 4-bromo-5-methyl-1h-pyrazole-3-carboxylate
COc1cccc(c1)c2ccc3c(CC(O)=O)c(oc3c2)c4cccc(OC)c4	VCY	[2,6-bis(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid
COc1ccc(cc1NC(C)=O)C(O)=O	VCZ	3-acetamido-4-methoxy-benzoic acid
CC[C@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3	VD1	5-{2-[1-(1-methyl-propyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-2-methylene-cyclohexane-1,3-diol
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)[C@H](C)[C@H](O)C/3	VD2	5-{2-[1-(5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-2-methyl-cyclohexane-1,3-diol
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C\C=C3/C[C@@H](O)CCC3=C	VD3	(1s,3z)-3-[(2e)-2-[(1r,3ar,7as)-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethyli dene]-4-methylidene-cyclohexan-1-ol
CC(/CCCC(C)(C)O)=C/1CC[C@H]2C(/CCC[C@]/12C)=C/C=C3\C[C@@H](O)C(=C)[C@H](O)C3	VD4	(1r,3r,7e,17z)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylene-9,10-secoestra-5,7-diene-1,3-diol
C\C(CCCC(C)(C)O)=C/1CC[C@H]2C(\CCC[C@]/12C)=C\C=C/3C[C@@H](O)C(=C)[C@H](O)C/3	VD5	(1r,3r,7e,17e)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylene-9,10-secoestra-5,7-diene-1,3-diol
OC(=O)[C@H]1CCCCN1Cc2ccccc2	VD6	(2r)-1-benzylpiperidine-2-carboxylic acid
CC(C)(C)c1cc(cc(c1)[S](N)(=O)=O)C(C)(C)C	VD8	3,5-di~{tert}-butylbenzenesulfonamide
CCCSc1ccc(cc1)[S](N)(=O)=O	VD9	4-(propylsulfanyl)benzenesulfonamide
CCC(O)(CC)CS[C@@H](C)C1=CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)[C@@H](OCCO)[C@H](O)C3	VDA	(1r,2r,3r,5z)-17-{(1s)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol
CCC(O)(CC)CS[C@H](C)C1=CC[C@H]2\C(CCC[C@]12C)=C\C=C3/C[C@@H](O)[C@H](OCCO)[C@H](O)C3	VDB	(1r,2s,3r,5z,7e)-17-{(1r)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol
CC(C)Oc1nc2nn(cc2cc1C(=O)NC3=CC=CN([C@@H]4C[C@@H]4F)C3=O)C56COC(C)(C5)C6	VDC	n-{1-[(1r,2r)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1r,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2h-pyrazolo[3,4-b]pyridine-5-carboxamide
C[C@H](Sc1ccccn1)C(O)=O	VDD	(2s)-2-[(pyridin-2-yl)sulfanyl]propanoic acid
N[C@@H](CCCCn1cc(C[C@H](N)C(N)=O)nn1)C(O)=O	VDE	(2s)-2-azanyl-6-[4-[(2s)-2,3-bis(azanyl)-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]hexanoic acid
O[C@H]1CO[C@H](O)[C@H](O[P](O)(O)=O)[C@H]1O	VDF	2-o-phosphono-beta-l-arabinopyranose
N[C@@H]([C@H](O)[C@@H](O)COC(N)=O)C(=O)N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=C(CO)C(=O)NC2=O)C(O)=O	VDG	(2s)-2-[[(2s,3s,4s)-5-aminocarbonyloxy-2-azanyl-3,4-bis(oxidanyl)pentanoyl]amino]-2-[(2r,3s,4r,5r)-5-[5-(hydroxymethyl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]ethanoic acid
CCN1Cc2cc(NC(=O)C3=C(C)N4NC(=O)C=C4N=C3)ccc2NCCC1=O	VDH	n-(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-7-methyl-2-oxidanylidene-1h-pyrazolo[1,5-a]pyrimidine-6-carboxamide
OC(=O)C1(CCC1)c2ccc(Cl)cc2	VDI	1-(4-chlorophenyl)cyclobutane-1-carboxylic acid
CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O	VDJ	[4,4-bis(fluoranyl)cyclohexyl]methyl ~{n}-[(2~{s})-1-[[(1~{r},2~{s})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
[NH3+][C@H]1CCC[C@@H](C1)C(O)=O	VDK	[(1s,3s)-3-carboxycyclohexyl]azanium
C[C@@H](N)[C@@H](N)C(O)=O	VDL	(2r,3r)-2,3-diaminobutanoic acid
OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	VDM	(1s,2s,3r,6s)-4-(hydroxymethyl)-6-{[(1s,2s,3s,4r,5r)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}cyclohex-4-ene-1,2,3-triol
CCCc1nc(C)c2n1NC(=NC2=O)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(CC)CC4	VDN	2-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1h)-one
OCC1=C[C@H](N[C@H]2C[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	VDO	[(1r,2r,3s,4s,5s)-2,3,4-trihydroxy-5-{[(1s,4r,5s,6s)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]methyl dihydrogen phosphate
C[C@H](C[C@H]1C[C@@](C)(O)C(=O)N1CCCCc2ccccc2)[C@H]3CC[C@H]4\C(CCC[C@]34C)=C\C=C5\C[C@@H](O)C[C@H](O)C5=C	VDP	(3r,5s)-5-[(2r)-2-[(1r,3as,4e,7ar)-7a-methyl-4-[(2z)-2-[(3s,5r)-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]propyl]-3-methyl-3-oxidanyl-1-(4-phenylbutyl)pyrrolidin-2-one
Nc1ccc(cc1)N2CCOCC2	VDQ	4-morpholin-4-ylaniline
OC[C@@H](O)[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O	VDS	beta-d-allofuranose
COc1ccccc1c2nc(N)nc(N)c2C#CC3CC3	VDT	5-(2-cyclopropylethynyl)-6-(2-methoxyphenyl)pyrimidine-2,4-diamine
CC1(C)C[C@H](F)C[C@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O)NC3=O)C(=C)[C@@H](O)C[C@@H]12	VDU	fluorolissoclimide
OC[C@@H](O)[C@H]1O[C@H](O)[C@H](O)[C@@H]1O	VDV	alpha-d-allofuranose
[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O	VDW	[(2~{s})-5-[[(2~{r})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]azanium
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C	VDX	5-{2-[1-(5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-4-methylene-cyclohexane-1,3-diol
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)CCC3=C	VDY	3-{2-[1-(5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-4-methylene-cyclohexanol
C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3	VDZ	5-{2-[1-(5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-2-methylene-cyclohexane-1,3-dio l
ONC(=N)c1cccnc1N2CCCCC2	VE0	n-hydroxy-2-(piperidin-1-yl)pyridine-3-carboximidamide
Cn1cc(Cc2cccc(F)c2)c(n1)c3cc(Cl)nc(N)n3	VE1	4-chloranyl-6-[4-[(3-fluorophenyl)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-amine
OC(=O)c1cc(ccc1O)/C=C/c2ccc(O)c(c2)C(O)=O	VE2	5-[(e)-2-(3-carboxy-4-oxidanyl-phenyl)ethenyl]-2-oxidanyl-benzoic acid
CCN(CC)C(=O)c1snnc1CC	VE3	n,n,4-triethyl-1,2,3-thiadiazole-5-carboxamide
Cc1[nH+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C[C@]2(O)C(=O)Nc3ccccc23)C(O)=O)c1[O-]	VE4	4-[(e)-({1-carboxy-2-[(3r)-3-hydroxy-2-oxo-2,3-dihydro-1h-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
CNC(=O)c1cc(n(Cc2ccccc2)n1)C(=O)NC3CC3	VE5	n5-cyclopropyl-n3-methyl-1-(phenylmethyl)pyrazole-3,5-dicarboxamide
Oc1ccc(cc1)n2cc(C(=O)C(O)=O)c3cc(Br)ccc23	VE6	2-[5-bromanyl-1-(4-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid
COc1ccc(cc1)c2oc3cc(ccc3c2CC(O)=O)c4cccc(OC)c4	VE7	[6-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](N[P](O)(=O)O[P](O)(O)=O)[C@H]3O	VE8	non-hydrolasable alarmone analogue
CC(C)Oc1nc2nn(cc2cc1C(=O)NC3=CC=CN([C@H]4C[C@H]4F)C3=O)C56COC(C)(C5)C6	VE9	n-{1-[(1r,2s)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1r,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2h-pyrazolo[3,4-b]pyridine-5-carboxamide
Cc1c2C=C3C(=C(C)C4=[N@+]3[Fe@@++]56n2c(C=C7C(=C(C)C(=[N@@+]57)C=C8[N@]6C(=[O+]4)C(=C8C)C=C)CCC(O)=O)c1CCC(O)=O)C=C	VEA	5-oxa-protoporphyrin ix containing fe
O[P](O)(=O)C[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O	VEB	[oxidanyl-[(2~{s},3~{s},5~{r},6~{s})-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxy-phosphoryl]methylphosphonic acid
COC(=O)CN(C)C(=O)c1cccc(O)c1	VEC	methyl n-(3-hydroxybenzoyl)-n-methylglycinate
COc1cccc(c1)c2ccc3c(CC(O)=O)c(oc3c2)c4cccc(c4)C(O)=O	VED	3-[3-(carboxymethyl)-6-(3-methoxyphenyl)-1-benzofuran-2-yl]benzoic acid
OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)C[C@@H]1NCCCCCCCCN=[N+]=[N-]	VEE	(1r,2s,3r,4s,5r,6r)-5-(8-azidooctylamino)-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
C[C@H](N)C(O)(O)C(O)=O	VEF	(3s)-3-azanyl-2,2-bis(oxidanyl)butanoic acid
CCOC(=O)CCNC(=O)[C@H](N(C(=O)CC)c1ccc(cc1)C(C)(C)C)c2cccnc2	VEG	ethyl n-[(2r)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate
CN[S](=O)(=O)c1cc(cc2CN([C@@H](C)C3CC3)C(=O)c12)c4sc(Nc5cccc(n5)C(=O)NCCCN(C)C)nc4C	VEH	6-[[5-[2-[(1s)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxidanylidene-3h-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-n-[3-(dimethylamino)propyl]pyridine-2-carboxamide
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C	VEI	(2~{r},3~{s},4~{s},5~{r},6~{r})-2-(hydroxymethyl)-6-[[(3~{s},5~{r},8~{r},9~{r},10~{r},12~{r},13~{r},14~{r},17~{s})-17-[(2~{s})-2-[(2~{s},3~{r},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methyl-hept-5-en-2-yl]-4,4,8,10,14-pentamethyl-12-oxidanyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{h}-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
CCC(=O)N([C@@H](C(=O)NCCCOC)c1cccnc1)c2ccc(cc2)C(C)(C)C	VEJ	n-(4-tert-butylphenyl)-n-[(1r)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Cn1cncc1c2[nH]c3c(ncc(Br)c3N4CCN(CC4)Cc5cc(C)on5)n2	VEK	6-bromo-2-(1-methyl-1h-imidazol-5-yl)-7-{4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl}-1h-imidazo[4,5-b]pyridine
OCc1ccc(OC(F)F)cc1	VEL	[4-(difluoromethoxy)phenyl]methanol
CCC(=O)N([C@@H](C(=O)NCCOC)c1cccnc1)c2ccc(cc2)C(C)(C)C	VEM	n-(4-tert-butylphenyl)-n-[(1r)-2-[(2-methoxyethyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)[S](C)(=O)=O)c4sc(Nc5cccc(n5)N6CCCC6=O)nc4C	VEN	2-[(1s)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxidanylidenepyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3h-isoindol-1-one
COc1ccc2[nH]c(cc2c1)C(O)=O	VEO	5-methoxy-1h-indole-2-carboxylic acid
CCC(=O)N([C@@H](C(=O)NC1CCOCC1)c2cccnc2)c3ccc(cc3)C(C)(C)C	VEP	n-(4-tert-butylphenyl)-n-[(1r)-2-[(oxan-4-yl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)[S](=O)(=O)Nc4ccc(CN(C)C)cc4)c5sc(NC(C)=O)nc5C	VEQ	n-[5-[2-[(1s)-1-cyclopropylethyl]-7-[[4-[(dimethylamino)methyl]phenyl]sulfamoyl]-1-oxidanylidene-3h-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
CC1=CC2=[N@@+]3C1=Cc4n5c([O+]=C6C(=C(C=C)C7=[N@+]6[Fe@]35[N@@]8C(=C7)C(=C(CCC(O)=O)C8=C2)C)C)c(C=C)c4C	VER	iron-octaethylporphyrin
C1CCNC1	VES	pyrrolidine
C[C@]1(O)N([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2)C(=O)NC1=O	VET	[(1r,2s,4r)-2-hydroxy-4-[(5r)-5-hydroxy-5-methyl-2,4-dioxo-imidazolidin-1-yl]cyclopentyl]methyl dihydrogen phosphate
CC(C)Oc1nc2nc(cn2cc1C(=O)NC3=CC=CN(C4CC4)C3=O)C56COC(C)(C5)C6	VEU	~{n}-(1-cyclopropyl-2-oxidanylidene-pyridin-3-yl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-propan-2-yloxy-imidazo[1,2-a]pyrimidine-6-carboxamide
CCC(=O)N([C@@H](C(=O)NC)c1cccnc1)c2ccc(cc2)C(C)(C)C	VEV	n-(4-tert-butylphenyl)-n-[(1r)-2-(methylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)[S](=O)(=O)Nc4cccc(c4)[S](C)(=O)=O)c5sc(NC(C)=O)nc5C	VEW	n-[5-[2-[(1s)-1-cyclopropylethyl]-7-[(3-methylsulfonylphenyl)sulfamoyl]-1-oxidanylidene-3h-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
COc1ccc(CO)c(OC)c1OC	VEX	(2,3,4-trimethoxyphenyl)methanol
CCNC(=O)[C@H](N(C(=O)CC)c1ccc(cc1)C(C)(C)C)c2cccnc2	VEY	n-(4-tert-butylphenyl)-n-[(1r)-2-(ethylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
CCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OC[C@@H](N)C(O)=O	VF0	(2r)-2-azanyl-3-[oxidanyl-[(2r)-2-oxidanyl-3-tetradec-9-enoyloxy-propoxy]phosphoryl]oxy-propanoic acid
CO[C@]12C=C[C@]34C[C@@]1(C)[C@H](N[C@H]2[C@@]35CCN(C)[C@@H]4Cc6ccc(O)cc56)c7ccccc7	VF1	(2r,3s,3ar,5ar,6r,11br,11cs)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1h-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol
CN(C)c1ccc(\C=C\c2cc[n+](CCCCCCCCl)cc2)cc1	VF2	4-[(e)-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-n,n-dimethyl-aniline
O=[S](=O)(N1CCOCC1)c2sccc2	VF3	4-(thiophene-2-sulfonyl)morpholine
C[C@H]1CCC[C@@H](O)C1	VF4	(1r,3s)-3-methylcyclohexan-1-ol
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@H]4O[P](O)(=O)O[C@@H]34	VF5	[[(3~{a}~{r},4~{r},6~{r},6~{a}~{r})-4-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-2-oxidanyl-2-oxidanylidene-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
CC(=O)Nc1ccc(cc1)c2nc(N)nc(N)c2CCC3CC3	VF6	~{n}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethyl)pyrimidin-4-yl]phenyl]ethanamide
CO[C@H]1\C=C\C[C@H](C)[C@@H](C)[S](=O)(=O)NC(=O)c2ccc3OC[C@]4(CCCc5cc(Cl)ccc45)C[N@@](C[C@@H]6CC[C@@H]16)c3c2	VF8	(3r,6r,7s,8e,11s,12r,22s)-6'-chloro-7-methoxy-11,12-dimethyl-13,13-dioxo-spiro[20-oxa-13-gamma6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-tetralin]-15-one
CC(=O)N1CCCCC[C@H]1c2occc2	VF9	1-[(2s)-2-(furan-2-yl)azepan-1-yl]ethan-1-one
COc1cccc(CNC(=O)c2ccc3c(OCc4cnccc34)c2)c1	VFA	n-[(3-methoxyphenyl)methyl]-5h-[1]benzopyrano[3,4-c]pyridine-8-carboxamide
[nH]1cn[n+]2c1[nH]c3ccccc23	VFB	3,4-dihydro[1,2,4]triazolo[1,5-a][3,1]benzimidazol-9-ium
C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4cc(F)ccc34)C(=O)N5C[C@H](C5)C#N	VFC	n-[(2r)-1-(3-cyanoazetidin-1-yl)-1-oxidanylidene-propan-2-yl]-2-(6-fluoranyl-1-methyl-indazol-3-yl)-5h-pyrrolo[2,3-b]pyrazine-7-carboxamide
COc1ccc2CN([C@@H](Cc2c1OCc3ccccc3)C(O)=O)C(=O)C(c4ccccc4)c5ccccc5	VFD	olodanrigan
CNC(=O)CN(Cc1ccc(cc1)n2cncn2)C(=O)CSc3ccccc3Cl	VFE	2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-n-methyl-ethanamide
COC(=O)c1ccc(cc1)c2nc(N)nc(N)c2C#CC3CC3	VFF	methyl 4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]benzoate
CCC(=O)Nc1sc(nn1)[S](N)(=O)=O	VFG	n-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
CC1=CC(=O)c2ccccc2N1	VFH	2-methyl-quinolin-4(1h)-one
COc1cc2c(cc1c3c(C)onc3C)ncc4nc(C)n([C@H](C)c5ccccc5)c24	VFI	4-[8-methoxy-2-methyl-1-(1-phenylethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
CCCC(=O)Nc1sc(nn1)[S](N)(=O)=O	VFJ	n-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide
Cc1ccc(OC[C@H](O)CN)c(C)c1	VFL	(2r)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol
CC(C)C(=O)Nc1sc(nn1)[S](N)(=O)=O	VFM	2-methyl-n-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
Nc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1	VFN	~{n}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{n}-[(4-cyanophenyl)methyl]ethanamide
Cc1ncsc1c2cc3CCC[C@H](NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C5(F)CC5)C(C)(C)C)c3cc2F	VFO	(2~{s},4~{r})-1-[(2~{s})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{n}-[(1~{s})-7-fluoranyl-6-(4-methyl-1,3-thiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-oxidanyl-pyrrolidine-2-carboxamide
CN1C(=O)NC(=O)C(=C1c2ccc(Oc3nccc4occc34)cc2C)C	VFP	6-{4-[(furo[3,2-c]pyridin-4-yl)oxy]-2-methylphenyl}-1,5-dimethylpyrimidine-2,4(1h,3h)-dione
ONC(=N)CC(=O)NCc1ccccc1	VFR	(3e)-n-benzyl-3-(hydroxyamino)-3-iminopropanamide
COc1cc(ccc1c2c[nH]nc2)C(=O)N[C@H](CO)c3ccccc3	VFS	n-[(1s)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1h-pyrazol-4-yl)benzamide
Clc1ccccc1SCC(=O)N(Cc2ccc(cc2)C#N)Cc3c[nH]cn3	VFT	2-(2-chlorophenyl)sulfanyl-~{n}-[(4-cyanophenyl)methyl]-~{n}-(1~{h}-imidazol-4-ylmethyl)ethanamide
Nc1nc(N)c(/C=C/C2CC2)c(n1)c3ccc(cc3)C(F)(F)F	VFU	5-[(~{e})-2-cyclopropylethenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
Fc1ccc(cc1)c2ccc([C@H](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)c6ccccc6)c(F)c2	VFV	n-[(1r)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1h-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CCc1ccccc1OCC(=O)N(CC(=O)NC)Cc2ccc(cc2)n3cncn3	VFW	2-[2-(2-ethylphenoxy)ethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-~{n}-methyl-ethanamide
COc1ccc(cc1)[C@H](CN(C)C)C2(O)CCCCC2	VFX	1-[(1r)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
COC(=O)C1=C(C)NC(=C([C@@H]1c2ccccc2C(F)(F)F)[N+]([O-])=O)C	VFY	methyl (4r)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
Nc1oc(CN(CC2=CNC(=O)C=C2)C(=O)CSc3ccccc3Cl)nn1	VFZ	~{n}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{n}-[(6-oxidanylidene-1~{h}-pyridin-3-yl)methyl]ethanamide
CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)N3CCCC3=O	VG0	n-{(1s,2r)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
O[C@H]1[C@H](O)[C@@H](CO[V](O)(=O)=O)O[C@H](O[P](O)(O)=O)[C@@H]1O	VG1	alpha-d-glucose-1-phosphate-6-vanadate
Cc1cc(cc(C)c1OCCN)C(=O)Nc2cc(Cl)cc(c2)N3CCCCC3	VG2	4-(2-aminoethoxy)-n-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide
CCCCC[S](=O)(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3	VG3	n-[(1s,2r)-1-benzyl-3-{[(1s)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl)benzamide
CCCOc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3)N4C=CCC4=O	VG4	n-[(1s,2r)-1-benzyl-3-{[(1s)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihydro-1h-pyrrol-1-yl)-5-propoxybenzamide
CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3)N4CCCC4=O	VG5	 n-[(1s,2r)-1-benzyl-3-{[(1s)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(c3)C(F)(F)F)N4CCCC4=O	VG6	n-[(1s,2r)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC3CCCCC3)N4CCCC4=O	VG7	n-[(1s,2r)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
COc1ccccc1Nc2ncc(Cl)c(Nc3ccc(N4CCC(CC4)N5CCCCC5)c6CN(C)C(=O)c36)n2	VG8	4-(1,4'-bipiperidin-1'-yl)-7-({5-chloro-2-[(2-methoxyphenyl)amino]pyrimidin-4-yl}amino)-2-methyl-2,3-dihydro-1h-isoindol-1-one
CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1	VG9	6-{[(2,5-diethoxyphenyl)amino]methyl}-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
O[C@H]1CN(C1)C2=Nc3ccccc3C(=N[C@@H]2c4sccc4)c5ccccc5	VGA	1-[(3s)-5-phenyl-3-thiophen-2-yl-3h-1,4-benzodiazepin-2-yl]azetidin-3-ol
CCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)[n+]2cc(CCc3ccccc3)[nH]c12	VGB	(5r,6r,7r,8s)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-8-(propanoylamino)-5,6,7,8-tetrahydro-1h-imidazo[1,2-a]pyridin-4-ium
Cn1c2cc(sc2c(C3CCCCC3)c1c4ccccc4)C(O)=O	VGC	6-cyclohexyl-4-methyl-5-phenyl-4h-thieno[3,2-b]pyrrole-2-carboxylic acid
Nc1[nH]c2cc(Cl)ccc2n1	VGD	6-chloro-1h-benzimidazol-2-amine
Nc1nc2cccc(c3ccccc3)c2n1Cc4ccc(Cl)c(Cl)c4	VGF	1-(3,4-dichlorobenzyl)-7-phenyl-1h-benzimidazol-2-amine
Cc1cccc(Cc2nn(c3ncnc(N)c23)C(C)(C)C)c1	VGG	1-tert-butyl-3-(3-methylbenzyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
C[C@@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl	VGH	3-[(1r)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1h-pyrazol-4-yl)pyridin-2-amine
OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c4cccc(Br)c4	VGI	2-(3-bromophenyl)-6-[(2-hydroxyethyl)amino]-1h-benzo[de]isoquinoline-1,3(2h)-dione
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CC(O)=O	VGJ	(3r,7s,11s)-3,7,11,15-tetramethylhexadecanoic acid
COc1cc(cc(OC)c1OC)c2cnc(N)c(c2)c3ccc(cc3)C(O)=O	VGK	4-[2-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]benzoic acid
OC(=O)c1cnccn1	VGL	pyrazine-2-carboxylic acid
COc1cc(ccc1O)c2cnc(N)c(c2)c3ccc(cc3)C(N)=O	VGM	4-[2-amino-5-(4-hydroxy-3-methoxyphenyl)pyridin-3-yl]benzamide
CC(=O)Nc1ccc(cc1C(O)=O)c2ccc(cc2)c3ccccc3	VGN	2-acetamido-5-(4-phenylphenyl)benzoic acid
O[C@H]1[C@H](CNCC1(O)O)C(O)=O	VGO	(3~{s},4~{s})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid
COc1cc(C=C)cc2[C@H](O)Oc3c(cc(OC)c4c(O)ccc([C@H]5O[C@@H]([C@@H](C)O)[C@H](O)[C@H]5O)c34)c12	VGP	(1r)-1,4-anhydro-6-deoxy-1-[(6r)-8-ethenyl-1,6-dihydroxy-10,12-dimethoxy-6h-dibenzo[c,h]chromen-4-yl]-d-galactitol
Oc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1	VGQ	2-(2-chlorophenyl)sulfanyl-~{n}-[(4-cyanophenyl)methyl]-~{n}-[(5-oxidanyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide
CC(C)(C)C(=O)Nc1sc(nn1)[S](N)(=O)=O	VGS	2,2-dimethyl-n-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
N[S](=O)(=O)c1ccc(SC[C@@H](O)C[Se]c2ccccc2)cc1	VGT	4-((2-hydroxy-3-(phenylselanyl)propyl)thio)benzenesulfonamide
ONC(=O)C=NC(=O)c1ccccc1	VGU	n-[(1e)-2-(hydroxyamino)-2-oxoethylidene]benzamide
N[S](=O)(=O)c1sc(NC(=O)C2CCCCC2)nn1	VGV	n-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
CN1C(=O)C=C(NC(C)(C)c2ncc(cn2)C3CC3)c4cc(Nc5ccnc(Cl)c5C#N)ccc14	VGW	2-chloranyl-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile
OCCC(=O)C(O)=O	VGX	4-hydroxy-2-oxobutanoic acid
C[C@@H](Nc1c(Cl)cnc2ccc(cc12)c3cnc(nc3)C(C)(C)O)c4ccccc4F	VGY	2-[5-(3-chloro-4-{[(1r)-1-(2-fluorophenyl)ethyl]amino}quinolin-6-yl)pyrimidin-2-yl]propan-2-ol
COc1ccccc1NC(=O)c2ccc(NC(C)=O)cc2	VGZ	4-acetamido-~{n}-(2-methoxyphenyl)benzamide
NCc1cn(nn1)[C@@H]2CN[C@@H](C2)C(O)=O	VH0	(2s,4s)-4-[4-(aminomethyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid
Nc1ccc(CN2C(=O)c3cccc4cc(cc(C2=O)c34)[S](O)(=O)=O)cc1	VH1	2-(4-aminobenzyl)-1,3-dioxo-2,3-dihydro-1h-benzo[de]isoquinoline-5-sulfonate
Oc1nc(N[S](=O)(=O)c2cccc3ccccc23)sc1Cc4ccc(Br)cc4	VH2	n-[5-[(4-bromophenyl)methyl]-4-hydroxy-1,3-thiazol-2-yl]naphthalene-1-sulfonamide
COc1cc(c(F)cc1[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)c4scnc4C	VH3	(2~{s},4~{r})-1-[(2~{s})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{n}-[(1~{s})-1-[5-fluoranyl-2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CC(C)(O)[C@@H]1CC[C@H](CC1)NC(=O)N2CCc3n(ncc3C2)c4cccc(F)c4	VH4	1-(3-fluorophenyl)-n-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridine-5-carboxamide
CN1CCN(CC1)C2=CC(=O)Nc3ccc(Nc4ccnc(Cl)c4C#N)cc23	VH5	2-chloranyl-4-[[4-(4-methylpiperazin-1-yl)-2-oxidanylidene-1h-quinolin-6-yl]amino]pyridine-3-carbonitrile
C1CNCCNCCCN(CCNC1)Cc2ccc(CN3CCCNCCNCCCNCC3)cc2	VH6	plerixafor
CC(C)(O)[C@@H]1CC[C@H](CC1)NC(=O)c2ccc3nc(cn3c2)c4ccccc4	VH7	n-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
CNC(=O)CNC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12	VH8	2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1h-quinolin-4-yl]amino]-n-methyl-ethanamide
CC(C)NC[C@H](O)c1ccc(F)cc1	VH9	(1r)-1-(4-fluorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol
Cc1ccc2OCCCCOc3cccc(Sc4cc(nc(N)n4)c1c2)c3	VHA	22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-4-amine
Cn1cc(cn1)C2=CC(=O)Nc3ccc(Nc4ccnc(Cl)c4C#N)cc23	VHB	2-chloranyl-4-[[4-(1-methylpyrazol-4-yl)-2-oxidanylidene-1h-quinolin-6-yl]amino]pyridine-3-carbonitrile
Cc1cc(C)c2cc1C(=O)NCCCOc3cccc(Sc4cc2nc(N)n4)c3	VHC	4-amino-20,22-dimethyl-13-oxa-7-thia-3,5,17-triazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-18-one
CC(C)c1cc(c(O)cc1O)C(=O)N2Cc3ccccc3C2	VHD	4-(1,3-dihydro-2h-isoindol-2-ylcarbonyl)-6-(1-methylethyl)benzene-1,3-diol
Cc1cc(C)c2cc1C(=O)NCCCNC(=O)CCSc3cc2nc(N)n3	VHE	4-amino-18,20-dimethyl-7-thia-3,5,11,15-tetraazatricyclo[15.3.1.1(2,6)]docosa-1(20),2,4,6(22),17(21),18-hexaene-10,16-dione
N[C@@H](CCC(=O)O[P](O)(O)=O)C(O)=O	VHF	(2~{s})-2-azanyl-5-oxidanylidene-5-phosphonooxy-pentanoic acid
CCC1=C(Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)[C@H]1C	VHG	3-[2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{h}-pyrrol-2-yl]methyl]-5-[[(3~{s})-4-ethyl-3-methyl-2-oxidanylidene-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1~{h}-pyrrol-3-yl]propanoic acid
CN1[C@H]2CS[C@@H](CCCCC(O)=O)[C@H]2N(C)C1=O	VHH	5-[(3as,4s,6ar)-1,3-dimethyl-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoic acid
OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2C(=O)OCc3ccccc3	VHI	5-{(3as,4s,6ar)-1-[(benzyloxy)carbonyl]-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl}pentanoic acid
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O	VHJ	n-[(benzyloxy)carbonyl]-l-valyl-n-{(2s)-1-hydroxy-3-[(3r)-2-oxo-3,4-dihydro-2h-pyrrol-3-yl]propan-2-yl}-l-phenylalaninamide
CCNC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12	VHK	2-chloranyl-4-[[4-(ethylamino)-2-oxidanylidene-1h-quinolin-6-yl]amino]pyridine-3-carbonitrile
[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re+](n1ccnc1)n2ccnc2	VHL	tricarbonyl di(imidazole) rhenium(i)
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O	VHM	n-[(benzyloxy)carbonyl]-l-valyl-3-cyclohexyl-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-alaninamide
CNC(=O)[C@H](C)NC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12	VHN	(2s)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1h-quinolin-4-yl]amino]-n-methyl-propanamide
Fc1cccc(OCC(=O)NC2CC2)c1	VHO	n-cyclopropyl-2-(3-fluorophenoxy)acetamide
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	VHP	n-[(benzyloxy)carbonyl]-o-tert-butyl-l-threonyl-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-leucinamide
CN1C(=O)C=Cc2cc(Nc3ccnc(Cl)c3C#N)ccc12	VHQ	2-chloranyl-4-[(1-methyl-2-oxidanylidene-quinolin-6-yl)amino]pyridine-3-carbonitrile
O=C1[Fe+]SCNCS[Fe+]1.[C-]#N.[C-]#N.[C-]#N.[C-]#[O+].[C-]#[O+]	VHR	binuclear [fefe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-cn form)
C[C@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl	VHS	3-[(1s)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncccc13	VHT	methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate
CC(=O)N1CCC[C@@H](C1)C(=O)N2CCN(CC2)C(=O)c3oc4c(cccc4c5cccc6C(=O)N=Cc56)c3	VHU	(4m)-4-(2-{4-[(3s)-1-acetylpiperidine-3-carbonyl]piperazine-1-carbonyl}-1-benzofuran-7-yl)-1h-isoindol-1-one
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	VHV	n-[(benzyloxy)carbonyl]-l-valyl-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-leucinamide
CC[C@@]1(CC\C(=C/[C@@H](C)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4/C[C@@H](O)[C@H](OCCCO)[C@H](O)C4=C)C1=O)C(=O)OC	VHW	methyl (1s,3e)-3-{(2r)-2-[(1r,3as,4e,7ar)-4-{(2z)-2-[(3r,4s,5r)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene}-7a-methyloctahydro-1h-inden-1-yl]propylidene}-1-ethyl-2-oxocyclopentanecarboxylate (non-preferred name)
CCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCC	VHY	(2r)-3-(phosphonooxy)propane-1,2-diyl dibutanoate
CNC(=O)[C@@H](C)NC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12	VHZ	(2r)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1h-quinolin-4-yl]amino]-n-methyl-propanamide
OC(=O)c1n(nc(c2ccccc2)c1C(O)=O)c3ccccc3	VI	1,3-diphenyl-1h-pyrazole-4,5-dicarboxylic acid
Nc1ncc2Cc3ccccc3C(=Nc2n1)c4ccccc4	VI0	10-phenyl-5h-pyrimido[4,5-c][2]benzazepin-2-amine
COC(=O)c1c2CCCCCCc2sc1NC(=O)[C@@H]3CCCC[C@H]3C(O)=O	VI1	(1r,2r)-2-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
Cc1cccc(NC(=S)NCCO)c1	VI2	n-(2-hydroxyethyl)-n'-(3-methylphenyl)thiourea
N[C@@H](C[S-](=O)=O)C(O)=O	VI3	(2~{r})-2-azanyl-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]propanoic acid
C[C@@H]1O[C@H](C[C@@H](N)[C@H]1O)n2c3ccccc3c4c2c5[nH]c6ccccc6c5c7CNC(=O)c47	VI4	13-(3-amino-2,3,6-trideoxy-alpha-l-ribo-hexopyranosyl)-6,7,12,13-tetrahydro-5h-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
CNCC(=O)Nc1cccc(F)c1	VI5	n-(3-fluorophenyl)-n~2~-methylglycinamide
O[B]1(O)OCc2ccc(cc12)n3cc(COc4ccc(F)cc4)nn3	VI6	1-[1,1-bis(oxidanyl)-3~{h}-2,1$l^{4}-benzoxaborol-6-yl]-4-[(4-fluoranylphenoxy)methyl]-1,2,3-triazole
Nc1cc([nH]n1)c2ccc(Oc3ccc(Cl)cc3)cc2	VI7	5-[4-(4-chlorophenoxy)phenyl]-1h-pyrazol-3-amine
OC(=O)c1cccc(NCc2cccnc2)c1	VI8	3-{[(pyridin-3-yl)methyl]amino}benzoic acid
Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c3onc(n3)C(F)(F)F)c1C4CC4	VI9	2-({(3p)-4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl}carbamoyl)cyclopent-1-ene-1-carboxylic acid
CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(C)CC4	VIA	5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1h,6h,7h-pyrazolo[4,3-d]pyrimidin-7-one
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	VIB	3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-thiazol-3-ium
CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC	VIC	1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-isoquinoline
CN(C)C1(CN)Cc2ccccc2C1	VIE	2-(aminomethyl)-n,n-dimethyl-2,3-dihydro-1h-inden-2-amine
CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)\C=C\[C@H]1C)n3	VIF	flopristin
CC[C@@H](N)CCC(O)=O	VIG	4-amino hexanoic acid
Clc1sc2C(=O)N(CC3CC3)C4=NNC(=S)N4c2c1	VIH	7-chloro-4-(cyclopropylmethyl)-1-thioxo-2,4-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(1h)-one
OC(=O)c1c(oc(c2ccccc2)c1C(O)=O)c3ccccc3	VII	2,5-diphenylfuran-3,4-dicarboxylic acid
CCCCCc1ccc(\C=C\C(=O)Nc2ccccc2C(O)=O)cc1	VIJ	2-[[(~{e})-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
COC(=O)C[C@H]1CC[S](=O)(=O)C1	VIK	methyl [(3s)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetate
CC1(C)NC(=N[C@@H](N)N1c2ccc(Cl)cc2)N	VIL	5-(4-chlorophenyl)-6,6-dimethyl-1,4-dihydro-1,3,5-triazine-2,4-diamine
OC(=O)c1c(Cl)cccc1Oc2ccc(F)cc2	VIM	2-chloranyl-6-(4-fluoranylphenoxy)benzoic acid
CC(C)Oc1ccc2c(CCc3c4n(CCO)c5ccccc5c4c6C=NC(=O)c6c23)c1	VIN	12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12h)-one
CCCC(=[NH2+])NCCC[C@H](N)C(O)=O	VIO	n5-(1-imino-3-butenyl)-l-ornithine
C[C@@](N)(CO)c1cccc(O)c1	VIP	3-[(2s)-2-amino-1-hydroxypropan-2-yl]phenol
COc1cc(C)c(c(C)c1C)[S](=O)(=O)Nc2c(C)nn(C)c2C	VIQ	4-methoxy-2,3,6-trimethyl-n-(1,3,5-trimethyl-1h-pyrazol-4-yl)benzenesulfonamide
CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[C@H](O)\C=C(C)\C=C\CNC(=O)\C=C\[C@H]1C)n3	VIR	virginiamycin m1
C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)Nc2ccc(Cl)c(c2)c3ccccn3	VIS	2-chloranyl-~{n}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-benzamide
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1	VIT	vitamin e
CCc1cc(cc2[SH]=C3C=C(C=C(C)C3=Nc12)N4CCCC4)N5CCCC5	VIU	1-ethyl-9-methyl-3,7-dipyrrolidin-1-yl-phenothiazine
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1	VIV	(2r)-2,5,7,8-tetramethyl-2-[(4r,8r)-4,8,12-trimethyltridecyl]chroman-6-ol
Nc1cccc(c2cn(CCC(O)=O)c3ccccc23)c1C#N	VIW	3-[3-(3-azanyl-2-cyano-phenyl)indol-1-yl]propanoic acid
OC(=O)[C@H](N1CCOCC1)c2ccc(Cl)cc2	VIX	(2r)-(4-chlorophenyl)(morpholin-4-yl)acetic acid
OC(=O)[C@@H]1CC[C@H](C[C@@H]1NC(=O)c2cccc(Cl)c2)Oc3ccccc3	VIY	(1r,2s,4r)-2-(3-chlorobenzamido)-4-phenoxycyclohexane-1-carboxylic acid
ON1C(=CSC1=NC(=O)C[S](=O)(=O)Cc2ccc3ccccc3c2)CC(O)=O	VIZ	2-[(2~{z})-2-[2-(naphthalen-2-ylmethylsulfonyl)ethanoylimino]-3-oxidanyl-1,3-thiazol-4-yl]ethanoic acid
COc1ccc(cc1F)[C@H](C)N	VJ0	(1s)-1-(3-fluoro-4-methoxyphenyl)ethan-1-amine
CCCCCCCCCCC[C@@H](O)C[C@H](O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P](O)(O)=O)[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCCC	VJ1	2-deoxy-3-o-[(1r,3r)-1,3-dihydroxytetradecyl]-2-{[(3r)-3-hydroxytetradecanoyl]amino}-1-o-phosphono-alpha-d-glucopyranose
CN1C(=O)C=C(NC(C)(C)c2ncccn2)c3cc(Nc4ccnc(Cl)c4C#N)ccc13	VJ2	2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile
OC(=O)[C@H]1CCCN1C(=O)Nc2ccccc2c3ccccc3	VJ3	1-[([1,1'-biphenyl]-2-yl)carbamoyl]-d-proline
CCCCCCCC[C@H](C[C@H](O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@@H]1O)OC(=O)CCCC	VJ4	2-deoxy-2-{[(1s,3r)-1-hydroxy-3-(pentanoyloxy)undecyl]amino}-4-o-phosphono-alpha-d-glucopyranose
C[C@@H](NC1=CC(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c4ncccn4	VJ5	2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-[[(1r)-1-pyrimidin-2-ylethyl]amino]quinolin-6-yl]amino]pyridine-3-carbonitrile
CO[C@H]1COCc2cc(NC(=O)\C(=C\CC[C@H](OC(N)=O)[C@@H](OC(N)=O)\C(=C\[C@H](C)[C@H]1OC)C)C)cc(OC)c2	VJ6	valerjesomycin
Cc1cn(CCC(=O)N[S](=O)(=O)c2ccc(Oc3ccccc3)cc2)c4ccccc14	VJ7	3-(3-methylindol-1-yl)-~{n}-(4-phenoxyphenyl)sulfonyl-propanamide
CCC(=O)NCCNC(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)N	VJ8	edagdp
CCOC(=O)c1ccc(F)c(c1)[N+]([O-])=O	VJ9	ethyl 4-fluoro-3-nitrobenzoate
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CO)C[C@@H]2CCNC2=O	VJA	n-[(benzyloxy)carbonyl]-l-valyl-n-{(2r)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-leucinamide
CCC(=O)NCCCCNC(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=C(N)Nc23	VJB	bdagdp
Cc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1	VJE	2-(2-chlorophenyl)sulfanyl-~{n}-[(4-cyanophenyl)methyl]-~{n}-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide
ON1C(=CSC1=NC(=O)CCN[S](=O)(=O)c2ccccc2)CC(O)=O	VJF	2-[(2~{z})-3-oxidanyl-2-[3-(phenylsulfonylamino)propanoylimino]-1,3-thiazol-4-yl]ethanoic acid
OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccc(cc2)c3[nH]nnn3	VJG	{(1s,2r)-2-[4-(1h-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}acetic acid
CN(C)CCn1cc(cn1)c2cc(Nc3[nH]nc(C)c3)nc(Nc4ccc(CC(=O)Nc5cccc(F)c5)cc4)n2	VJH	2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{h}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{n}-(3-fluorophenyl)ethanamide
NC[C@H](N)c1ccc2OCCOc2c1	VJI	(1r)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine
OC(=O)c1cccc(Oc2ccccc2)c1	VJJ	3-phenoxybenzoic acid
CC[C@@](C)(Nc1ccnc(n1)c2c[nH]c3ncccc23)C(=O)NCC(F)(F)F	VJK	(2r)-2-methyl-2-[[2-(1h-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-n-[2,2,2-tris(fluoranyl)ethyl]butanamide
CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Co@]234)C(=O)NCCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67	VJL	co-linked tetra-amido macrocyclic ligand
C[C@@H]1COCCN1c2cc(nc(n2)c3ccnc4[nH]ccc34)C5(CC5)[S@](C)(N)O	VJM	4-(4-{1-[(r)-amino(hydroxy)methyl-lambda~4~-sulfanyl]cyclopropyl}-6-[(3r)-3-methylmorpholin-4-yl]pyrimidin-2-yl)-1h-pyrrolo[2,3-b]pyridine
CC(C)Oc1ccc2C(=O)Nc3sccc3c2c1	VJN	8-propan-2-yloxy-4~{h}-thieno[2,3-c]isoquinolin-5-one
C[S](=O)(=O)Nc1ccc2OCCOc2c1	VJO	n-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
Nc1ccc(cc1)[S](=O)(=O)N2CCCCC2=O	VJP	1-[(4-aminophenyl)sulfonyl]piperidin-2-one
CN1C(=O)c2ccccc2NC(=C1[C@@H](OO)c3ccccc3)O	VJQ	3-[(s)-dioxidanyl(phenyl)methyl]-4-methyl-2-oxidanyl-1h-1,4-benzodiazepin-5-one
OC(=O)Cc1ccc(cc1)C(=O)[C@@H]2CCC[C@H]2C(C(O)=O)C(O)=O	VJS	{(1r,2r)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}propanedioic acid
C[C@@H]1O[C@H](C#Cc2ccc(cc2)C(C)(C)CN)[C@@H](O)[C@H](O)[C@@H]1O	VJT	(2-(4-(beta-l-fucopyranosylethynyl)phenyl)-2-methylpropan-1-amine
CCC(O)(O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c3[nH]cc(n3)c4ccc5nc(C)ccc5c4	VJV	(1s)-n-{(1s)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1h-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide
C[C@@H]1O[C@H](NC(=O)c2oc(cc2)c3cccc(N)c3)[C@@H](O)[C@H](O)[C@@H]1O	VJW	5-(3-aminophenyl)furan-2-carboxamido-(beta-l-fucopyranose)
OC(=O)[C@H](CC1=CC(=O)Nc2ccccc12)NC(=O)c3ccc(Cl)cc3	VJX	rebamipide
CC(=O)NCc1sc(cc1)C(C)=O	VJY	n-[(5-acetylthiophen-2-yl)methyl]acetamide
CN(Cc1ccc2nccn2c1)c3oc(nn3)c4ccc(cc4C)c5cnn(C)c5C	VJZ	5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{n}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{n}-methyl-1,3,4-oxadiazol-2-amine
COc1ccc(cc1)c2ccc3N(C)C=CC(=C\c4sc5ccccc5[n+]4C)/c3c2	VK0	2-[(~{e})-[6-(4-methoxyphenyl)-1-methyl-quinolin-4-ylidene]methyl]-3-methyl-1,3-benzothiazole
CSc1nc(cc(n1)C2(CC2)[S@](N)(=N)=O)N3CCOC[C@H]3C	VK1	1-{6-[(3r)-3-methylmorpholin-4-yl]-2-(methylsulfanyl)pyrimidin-4-yl}cyclopropane-1-sulfonimidoamide
CN(Cc1ccc2nccn2c1)c3oc(nn3)c4ccc(cc4C)c5c(C)nn(C)c5C#N	VK2	4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile
CC1=CC(=O)c2ccccc2C1=O	VK3	menadione
C[C@@H]1C[C@@H](CCN1C(=O)C2CCCC2)Oc3cc(Cl)cc(NC(=O)C[C@@H](CCC(O)=O)c4ccccc4)c3Cl	VK4	(4r)-6-[(2,5-dichloro-3-{[(2r,4r)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid
CN(C)Cc1ccc(cc1)c2cnc3ccc(CN(C)c4oc(nn4)c5ncc(cc5C)c6c(C)nn(C)c6C)cn23	VK5	~{n}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{n}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine
ON1C(=CSC1=NC(=O)[C@@H]2CCN(C2)[S](=O)(=O)c3ccccc3)CC(O)=O	VK6	2-[(2~{z})-3-oxidanyl-2-[(3~{r})-1-(phenylsulfonyl)pyrrolidin-3-yl]carbonylimino-1,3-thiazol-4-yl]ethanoic acid
OC(=O)[C@@H]1CC[C@H](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc(c(cc34)C#N)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5	VK7	trans-4-[(3ar,9br)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3h-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
Oc1ccc(CN2N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C2=O)cc1	VK8	6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
Nc1ncnc2n(CC(=O)NCCCNC(=O)CCCC[C@@H]3CCSS3)cnc12	VK9	~{n}-[3-[2-(6-aminopurin-9-yl)ethanoylamino]propyl]-5-[(3~{r})-1,2-dithiolan-3-yl]pentanamide
CN1CCN(CC1)c2ccc(cc2NC(=O)C3=C(CC(=O)N=C3)C(F)(F)F)c4cccc(CN5CCN(CCNC(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C)CC5)c4	VKA	3-methyl-n-(11-{[2-(4-{[4'-(4-methylpiperazin-1-yl)-3'-{[6-oxo-4-(trifluoromethyl)-5,6-dihydropyridine-3-carbonyl]amino}[1,1'-biphenyl]-3-yl]methyl}piperazin-1-yl)ethyl]amino}-11-oxoundecanoyl)-l-valyl-(4r)-4-hydroxy-n-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-l-prolinamide
Nc1ncc(nc1Cc2ccccc2)c3ccc(O)cc3	VKB	4-[5-azanyl-6-(phenylmethyl)pyrazin-2-yl]phenol
OCCOCC(O)=O	VKC	(2-hydroxyethoxy)acetic acid
OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[C@H]4CCCCN4	VKD	cobimetinib
O[P](O)(=O)CC1=CC(=O)Oc2cc3OCOc3cc12	VKE	[(6-oxo-2h,6h-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid
OC(=O)c1ccc(cc1)C(F)F	VKF	4-(difluoromethyl)benzoic acid
CN[S](=O)(=O)Nc1cccc(c1)N2C(=O)N(C3CC3)C(=O)C4=C(Nc5ccc(I)cc5F)N(C)C(=O)C(=C24)C	VKG	n-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2h)-yl}phenyl)-n'-methylsulfuric diamide
[NH3+][C@H]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO	VKH	(1~{r},2~{r},3~{s},4~{r},5~{r},6~{r})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol
COc1ccc(cc1)c2ccc3N(C)C=CC(=C/c4sc5ccccc5[n+]4CC(=O)NCCOCCOCCOCCNC(=O)CCCCC6SCC7NC(=O)NC67)\c3c2	VKI	3-[2,16-dioxo-20-(2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl)-6,9,12-trioxa-3,15-diazaicosan-1-yl]-2-{(e)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1h)-ylidene]methyl}-1,3-benzothiazol-3-ium
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)N[C@@H]4[C@@H](O)[C@@H](O)[C@H](O)c5cc6ccc7cccc8ccc(c45)c6c78	VKJ	2'-deoxy-n-[(7r,8s,9r,10s)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]guanosine 5'-(dihydrogen phosphate)
OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	VKK	p-coumaroyl glucose
C[n+]1nc(c[n+]2CCNc12)c3ccc(F)c(F)c3	VKL	3-[3,4-bis(fluoranyl)phenyl]-5-methyl-1$l^{4},4,5$l^{4},7-tetrazabicyclo[4.3.0]nona-1(6),2,4-triene
Cn1cnc2N=CN(Cc3onc(n3)[C@@H]4CO[C@H](C4)c5ccc(F)cc5)C(=O)c12	VKM	1-({3-[(3r,5r)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)-7-methyl-1,7-dihydro-6h-purin-6-one
OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	VKN	(1r,2s,4s,5r)-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol
Cc1ccccc1CNC(=O)C2(CC2)C(O)=O	VKO	1-{[(2-methylphenyl)methyl]carbamoyl}cyclopropane-1-carboxylic acid
CC1(N)CCN(CC1)c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2	VKP	6-(4-amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine
CCC1=Cc2ccc(CN3CCN(CC3)c4ccc(nc4)C(=O)NC)cc2NC1=O	VKQ	5-[4-[(3-ethyl-2-oxidanylidene-1~{h}-quinolin-7-yl)methyl]piperazin-1-yl]-~{n}-methyl-pyridine-2-carboxamide
C[C@@H]1OCC2(CCN(CC2)c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)[C@@H]1N	VKS	(3s,4s)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CCC1=Cc2ccc(CN3CCN(CC3)c4ncc(C)n4C)cc2NC1=O	VKT	7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{h}-quinolin-2-one
CCCCC\C=C/C/C=C\C\C=C/C\C=C/CCCCOC(CO)CO	VKV	2-{[(5z,8z,11z,14z)-icosa-5,8,11,14-tetraen-1-yl]oxy}propane-1,3-diol
Cn1c(C)cnc1N2CCN(CCCC3=Nc4c(Cl)cccc4C(=O)N3)CC2	VKW	8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{h}-quinazolin-4-one
O=C1CC[C@@]2(NCCCN12)c3ccccc3	VKX	(5r,8as)-8a-phenylhexahydropyrrolo[1,2-a]pyrimidin-6(2h)-one
CC1C(C)C(C)C(C)C1C.Nc2cc[n+]3[Ir](Cl)N(CCc4ccc(cc4)[S](N)(=O)=O)C(=O)c3c2	VKZ	4-[2-(4-azanyl-9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
OC(=O)c1cc(ccc1O)[S](=O)(=O)Nc2ccc(Cc3ccccc3)cc2	VL0	2-oxidanyl-5-[[4-(phenylmethyl)phenyl]sulfamoyl]benzoic acid
CN(C)C1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6)cc2	VL1	gedatolisib
CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN3[Ir](Cl)[n+]4ccc(cc4C3=O)[N](=O)=O)cc2	VL2	4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-nitro-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
CN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O	VL4	(2s)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CC(C)(NO[S](O)(=O)=O)[C@H](NC(=O)C(=N\O[C@@H](COc1ccc(cc1)C(=N)N[C@@H]2CCCNC2)C(O)=O)/c3csc(N)n3)C=O	VL5	(2s)-2-[(z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2s)-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[n-[(3r)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid
COCCOCCOc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c3ccc(cc3)c4scnc4C	VL6	(2s,4r)-1-[(2r)-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-n-[(1s)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(CO)CO	VL7	1,3-dihydroxypropan-2-yl (9z,12z)-octadeca-9,12-dienoate
CC[C@@H](Oc1ccc(Cl)c(Cl)c1)C(=O)NC	VL8	(2r)-2-(3,4-dichlorophenoxy)-n-methylbutanamide
COc1ccc(cc1OC)[C@H](Cc2c(Cl)c[n](O)cc2Cl)OC(=O)c3sc(CN[C@@H](C(=O)O[C@H]4CN5CCC4CC5)c6ccccc6)cc3	VL9	[(1~{s})-2-[3,5-bis(chloranyl)-1-oxidanyl-pyridin-4-yl]-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(1~{r})-2-[[(3~{r})-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxidanylidene-1-phenyl-ethyl]amino]methyl]thiophene-2-carboxylate
Nc1nc(N)c2N=C(CCc2n1)CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O	VLA	n-(4-{[(2,4-diamino-7,8-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]amino}benzene-1-carbonyl)-l-glutamic acid
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1	VLB	(2alpha,2'beta,3beta,4alpha,5beta)-vincaleukoblastine
COCCOc1cc(ccn1)N2[C@@H]3CC[C@H]2CN(C3)c4cc(nnc4N)c5ccccc5O	VLC	2-[6-azanyl-5-[(1r,5s)-8-[2-(2-methoxyethoxy)pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
Nc1nc(N)c2N(CC3=CN([C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4)C(=O)NC3=O)[C@H](CCc2n1)CNc5ccc(cc5)C(=O)N[C@@H](CCC(O)=O)C(O)=O	VLD	(2s)-2-({4-[({(6r)-2,4-diamino-5-[(1-{(2r,4s,5r)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name)
CCC(=O)N1CCN2[C@@H](CCOc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1	VLE	1-[(6as)-3-chloro-2-(5-methyl-1h-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8h-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one
Cc1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CO	VLF	4-methyl-~{n}-[(2~{s})-4-oxidanyl-3-oxidanylidene-1-phenyl-butan-2-yl]benzenesulfonamide
COc1cccc(c1)c2ccc(cc2)C(O)=O	VLG	3'-methoxy[1,1'-biphenyl]-4-carboxylic acid
CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c2ccc(cc2)c3scnc3C)c4onc(OCCN5CC[C@H](CC5)O[C@@H]6C[C@H](C6)Oc7cc(ccn7)N8[C@@H]9CC[C@H]8CN(C9)c%10cc(nnc%10N)c%11ccccc%11O)c4	VLH	(2s,4r)-1-[(2r)-2-[3-[2-[4-[3-[4-[(1r,5s)-3-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-2-yl]oxycyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-n-[(1s)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Cc1ccc2c(NC(=O)[C@]2(O)C(F)(F)F)c1	VLI	(3s)-3-hydroxy-6-methyl-3-(trifluoromethyl)-1,3-dihydro-2h-indol-2-one
CCCCC[C@H](CN(O)C=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCCC1CS	VLK	(2r)-2-[[methanoyl(oxidanyl)amino]methyl]-n-[(2s)-3-methyl-1-oxidanylidene-1-[2-(sulfanylmethyl)pyrrolidin-1-yl]butan-2-yl]heptanamide
C[C@@H](N)[C@H](N)C(O)=O	VLL	(2s)-2,3-diaminobutanoic acid
CC(C)[C@H](N)C(N)=O	VLM	valinylamine
NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O	VLN	(2~{r},3~{r},4~{s},5~{r})-2-(aminomethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC=Nc56	VLO	[[(2~{r},3~{r},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-4-[[(2~{r},3~{s},4~{r},5~{r})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1~{h}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
CCCCCCCCCCCCCCCC(=O)OC(CO)CO	VLP	1,3-dihydroxypropan-2-yl hexadecanoate
CC(C)c1nc2ccc(Cl)cc2c(c3ccccc3)c1C(O)=O	VLQ	6-chloro-4-phenyl-2-(propan-2-yl)quinoline-3-carboxylic acid
COc1ccc(cc1)c2ccc3N(C)C=CC(=C/c4sc5ccccc5[n+]4CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]6SC[C@H]7NC(=O)N[C@H]67)\c3c2	VLR	3-{2,16-dioxo-20-[(3as,4r,6as)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2-{(e)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1h)-ylidene]methyl}-1,3-benzothiazol-3-ium
OCC(CO)(CO)NCC(O)=O	VLS	n-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]glycine
N[C@@H](Cc1ccc(O)cc1)\C=C\C(O)=O	VLT	(2e,4s)-4-amino-5-(4-hydroxyphenyl)pent-2-enoic acid
CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O	VLU	(1r,2s)-2-{[n-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(=O)c1ccc(cc1)c2sc(NC(=O)NCCC(=O)NC(C)(C)C)nc2C	VLV	n~3~-{[5-(4-acetylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}-n-tert-butyl-beta-alaninamide
COc1ccc(cc1)C2(CC2)C3=Cc4cc(ccc4C5=NCCN35)N6CCN(C)CC6	VLW	5-[1-(4-methoxyphenyl)cyclopropyl]-8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline
CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1	VLX	(2s)-2-[(4r)-2-oxidanylidene-4-propyl-pyrrolidin-1-yl]butanamide
C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4ccccc4	VLY	1-methyl-5-phenyl-6-{[(1r)-1-phenylethyl]sulfanyl}-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
CCCCCCCCCCCC(=O)OC(CO)CO	VLZ	1,3-dihydroxypropan-2-yl dodecanoate
CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	VM0	(1s,2s)-2-{[n-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
OC(=O)c1cncc(c1)c2sccc2	VM1	5-(2-thienyl)nicotinic acid
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NCC2CCCCC2	VM2	(1r,2s,3s,4r,5r)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol
Clc1ccc(cc1)C2(CC2)c3cc4ccccc4c5nccn35	VM3	5-[1-(4-chlorophenyl)cyclopropyl]imidazo[2,1-a]isoquinoline
C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4cccc(O)c4	VM4	6-{[(1r)-1-(3-hydroxyphenyl)ethyl]sulfanyl}-1-methyl-5-phenyl-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
N[S](=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(c3)C#N)c2F)c(Cl)c1	VM5	2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-n-(2-chloro-4-sulfamoylphenyl)acetamide
CC1(C)/C(=C\C\C=C/C=C2/N(CCCO)c3ccccc3C2(C)C)N(CCCO[P](O)(O)=O)c4ccccc14	VM6	3-[(2e)-2-{(3z,5e)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2h-indol-2-ylidene]pent-3-en-1-ylidene}-3,3-dimethyl-2,3-dihydro-1h-indol-1-yl]propyl dihydrogen phosphite
C[S](=O)(=O)c1cccc(c1)c2cccc(c2)C(O)=O	VM7	3-(3-methylsulfonylphenyl)benzoic acid
CC(C)(Cc1ccccc1)c2cc3ccccc3c4nccn24	VM8	5-(2-methyl-1-phenyl-propan-2-yl)imidazo[2,1-a]isoquinoline
Cc1cc(N)nc(c2c(Cl)cc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)N6C[C@@H]7CC[C@H](C6)N7)c1C(F)(F)F	VM9	(6m)-6-(6-chloro-4-[(1r,5s)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2r,4r,7as)-2-fluorotetrahydro-1h-pyrrolizin-7a(5h)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine
C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4ccccn4	VMA	1-methyl-5-phenyl-6-{[(1r)-1-(pyridin-2-yl)ethyl]sulfanyl}-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
CN(C)C(=O)[C@@H](NC(=O)c1ccccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)C(F)(F)F	VMB	n-{(1s)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
COc1cc(ccc1O)c2n(CC[C@@H]3CCCN3C)cnc2c4ccccc4	VMC	2-methoxy-4-(1-{2-[(2s)-1-methylpyrrolidin-2-yl]ethyl}-4-phenyl-1h-imidazol-5-yl)phenol
C[C@H]1OC(C)(C)O[C@H]1[C@H](O)CNCCCn2cc(CNc3ccc(cc3)[S](N)(=O)=O)nn2	VMD	4-[[1-[3-[[(2~{r})-2-oxidanyl-2-[(4~{s},5~{r})-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]amino]propyl]-1,2,3-triazol-4-yl]methylamino]benzenesulfonamide
COC(=O)[C@@H](N)C(C)C	VME	methyl l-valinate
OC[C@H]1N[C@H](CO)[C@@H](O)[C@H]1O	VMF	(2~{r},3~{r},4~{s},5~{r})-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CCO)cc3)c4ccccc4	VMG	5-{4-[(z)-2-hydroxyethenyl]phenyl}-1-methyl-6-{[(1r)-1-phenylethyl]sulfanyl}-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
CN(C)C(=O)[C@@H](NC(=O)c1cc(ccc1c2ccc(cc2)C(F)(F)F)c3ccnn3C)c4cccc(c4)C(F)(F)F	VMH	(4m)-n-{(1s)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-(1-methyl-1h-pyrazol-5-yl)-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
CCCCO[P](O)(=O)[C@](C)(O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N	VMI	[(s)-1-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1-oxidanyl-ethyl]-butoxy-phosphinic acid
C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CO)cc3)c4ccccc4	VMJ	5-[4-(hydroxymethyl)phenyl]-1-methyl-6-{[(1r)-1-phenylethyl]sulfanyl}-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
NCCc1ccc(cc1)c2cccc(F)c2	VMK	2-[4-(3-fluorophenyl)phenyl]ethanamine
CN(C)C(=O)[C@@H](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)C(F)(F)F	VML	n-{(1s)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CNC(=N/O)\[C@H]1N(C[C@H](NO[S](O)(=O)=O)c2cnn(C)c12)C(O)=O	VMM	etx0462 (bound form)
OC1=CC(=O)N(Cc2ccc(Cl)cc2)C=C1	VMN	1-[(4-chlorophenyl)methyl]-4-hydroxypyridin-2(1h)-one
CN1C[C@@H](O)[C@@H](O)[C@H]1CO	VMO	(2~{r},3~{s},4~{r})-2-(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol
OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	VMP	n-[[(2r,3r,4s,5s,6r)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]naphthalene-2-carboxamide
CN(C)C(=O)[C@@H](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cc(cc(c3)C(F)(F)F)C(F)(F)F	VMQ	n-[(1s)-1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
Clc1ccc(Oc2cccc(c2)[C@@H]3CNC(=N)C3)cc1	VMR	(4~{r})-4-[3-(4-chloranylphenoxy)phenyl]pyrrolidin-2-imine
CC(C)[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	VMS	5'o-[n-(l-valyl)sulphamoyl]adenosine
NCCc1ccc(Br)cc1	VMT	2-(4-bromophenyl)ethanamine
Nc1nc(N)c2N[C@@H](CCc2n1)CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O	VMV	n-[4-({[(6s)-2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl]methyl}amino)benzene-1-carbonyl]-l-glutamic acid
CN(C)C(=O)[C@@H](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cc(C)cc(c3)C(F)(F)F	VMW	n-{(1s)-2-(dimethylamino)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxoethyl}-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
NCCC[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	VMX	5'-{[(3-aminopropyl)sulfonyl]amino}-5'-deoxyadenosine
Cc1csc(n1)[C@](C)(O)c2sc(Nc3ccn(Cc4c(F)cccc4F)n3)nn2	VMY	(1s)-1-(5-{[1-(2,6-difluorobenzyl)-1h-pyrazol-3-yl]amino}-1,3,4-thiadiazol-2-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethanol
CC(=O)N1CCN(CC1)c2ccc3c(NCCN)nc(nc3c2)C4(CCCC4)c5ccc(Cl)cc5	VMZ	1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]ethanone
CNC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O	VN0	(2~{r},3~{s},4~{r},5~{r})-2-(hydroxymethyl)-5-(methylaminomethyl)pyrrolidine-3,4-diol
CC[C@H](C)[C@H](n1cc(COc2ccc(cc2OC)C(N)=N)nn1)c3cn(CCCCN)nn3	VN1	4-[(1-{(1s,2s)-1-[1-(4-aminobutyl)-1h-1,2,3-triazol-4-yl]-2-methylbutyl}-1h-1,2,3-triazol-4-yl)methoxy]-3-methoxybenzene-1-carboximidamide
FC(F)(F)c1ccc(cc1)c2ccncc2NC(=O)[C@@H](NC(=O)c3cnccc3c4ccc(cc4)C(F)(F)F)c5cccc(c5)C(F)(F)F	VN2	n-[(1s)-2-oxo-1-[3-(trifluoromethyl)phenyl]-2-({4-[4-(trifluoromethyl)phenyl]pyridin-3-yl}amino)ethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
O=[V-](=O)=O	VN3	vanadate ion
[O-][V](=O)=O	VN4	oxido(dioxo)vanadium
COc1ccc(cc1)C2(CC2)c3nc(NCCN)c4ccc(cc4n3)N5CCN(C)CC5	VN5	~{n}'-[2-[1-(4-methoxyphenyl)cyclopropyl]-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]ethane-1,2-diamine
CN(c1ccc(CN2CC(CN)C2)cc1C(=O)Nc3ccc(cc3)[S](=O)(=O)N4CCN(CC4)c5nc(C)cc(n5)C#N)[S](C)(=O)=O	VN6	5-[[3-(aminomethyl)azetidin-1-yl]methyl]-n-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CN1[C@@H]2CCN(Cc3cc(Cl)cc(Cl)c3)[C@@H]2C(=O)N(C)[C@@H](Cc4ccccc4)C1=O	VN8	(3s,5as,8ar)-3-benzyl-6-[(3,5-dichlorophenyl)methyl]-1,4-dimethyloctahydropyrrolo[3,2-e][1,4]diazepine-2,5-dione
O=C1CCc2ccccc2N1	VN9	3,4-dihydro-1~{h}-quinolin-2-one
CN(C)C[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O	VNB	(2~{r},3~{r},4~{s},5~{r})-2-[(dimethylamino)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
COC(=O)CN(C)[S](=O)(=O)c1ccccc1	VNC	methyl n-(benzenesulfonyl)-n-methylglycinate
CCCCN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O	VND	(1s,2s,3r,4s,5s)-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
COc1cccc(c1)C(=O)n2cccc2	VNE	(3-methoxyphenyl)-pyrrol-1-yl-methanone
Clc1ccc(cc1)c2ccc(cc2)C(=O)N[C@@H](Cn3ccnc3)c4ccccc4	VNF	4'-chloro-n-[(1r)-2-(1h-imidazol-1-yl)-1-phenylethyl]biphenyl-4-carboxamide
O=C(Nc1cc(ccn1)c2sc(cc2)c3nocn3)C4CC4	VNG	n-[4-[5-(1,2,4-oxadiazol-3-yl)thiophen-2-yl]pyridin-2-yl]cyclopropanecarboxamide
Clc1ccc([C@H](Cn2ccnc2)NC(=O)c3ccc(cc3)c4oc(nn4)c5ccccc5)c(Cl)c1	VNI	n-[(1r)-1-(2,4-dichlorophenyl)-2-(1h-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CC(=O)c1ccccc1N	VNJ	2-aminoacetophenone
CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(C)C	VNK	n-hexanoyl-l-valyl-n~1~-[(3s,4s)-3-hydroxy-2,6-dimethylheptan-4-yl]-n~5~,n~5~-dimethyl-l-glutamamide
COc1cc(ccc1O)C([O-])=O	VNL	4-hydroxy-3-methoxybenzoate
Nc1nc(N)c2N(CC3=CN([C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4)C(=O)NC3=O)[C@@H](CCc2n1)CNc5ccc(cc5)C(=O)N[C@@H](CCC(O)=O)C(O)=O	VNM	(2s)-2-({4-[({(6s)-2,4-diamino-5-[(1-{(2r,4s,5r)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name)
CN1CCN(CC1)C(=O)c2csc(C)c2	VNN	(4-methylpiperazin-1-yl)(5-methylthiophen-3-yl)methanone
CC[S](=O)(=O)CCN(C)C(=O)N(C)C	VNO	1-(2-ethylsulfonylethyl)-1,3,3-trimethyl-urea
Cc1ncc(C[n+]2csc(CCO[P@](O)(=O)N[P](O)(O)=O)c2C)c(N)n1	VNP	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonoamino)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-i um
CN1[C@H](CO)[C@H](O)[C@H](O)[C@H]1CO	VNQ	(2~{r},3~{s},4~{r},5~{r})-2,5-bis(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol
C/C=C(CCO[P](O)(=O)O[P](O)(O)=O)/C[C@@]12Nc3cc(C)c(C)cc3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C1=NC(=O)NC2=O	VNR	1-deoxy-1-[(4ar)-4a-[(2z)-2-(2-{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)but-2-en-1-yl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2h)-yl]-5-o-phosphono-d-ribitol
CN1CCC(CC1)c2ccc(cc2)c3ccc4CN([C@@H](C(=O)Nc5sccn5)c6cc(F)ccc6O)C(=O)c4c3	VNS	(2r)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2h-isoindol-2-yl}-n-(1,3-thiazol-2-yl)acetamide
Clc1ccc([C@H](Cn2cncn2)NC(=O)c3ccc(cc3)c4oc(nn4)c5ccccc5)c(Cl)c1	VNT	n-[(1r)-1-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
NCC(=O)NC1(CCC1)c2ccccc2	VNU	n-(1-phenylcyclobutyl)glycinamide
Nc1onc(c1)c2ccccc2	VNV	3-phenyl-1,2-oxazol-5-amine
C[Se]c1cc(nc2c(N)cccc12)C(O)=O	VNW	8-azanyl-4-methylselanyl-quinoline-2-carboxylic acid
C1CC1c2n[nH]nn2	VNX	5-cyclopropyl-2h-tetrazole
C\C(=C/[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c2ccc(cc2)c3ccccc3	VNY	para-biphenyl methylene c-linked mannoside
COc1cc2CCN(CCCN(C)C[C@H]3Cc4cc(OC)c(OC)cc34)C(=O)Cc2cc1OC	VNZ	ivabradine
CN1[C@H](CN)[C@@H](O)[C@@H](O)[C@H]1CO	VO0	(2~{r},3~{r},4~{s},5~{r})-2-(aminomethyl)-5-(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol
Cc1csc(Nc2ncccc2OCc3ccccc3)n1	VO1	3-(benzyloxy)-n-(4-methyl-1,3-thiazol-2-yl)pyridin-2-amine
Cc1cnc(Nc2scc(C)n2)c(OCc3ccccc3)c1	VO2	3-(benzyloxy)-5-methyl-n-(4-methyl-1,3-thiazol-2-yl)pyridin-2-amine
[O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O	VO3	tetrametavanadate
[O-][V]([O-])([O-])=O	VO4	vanadate ion
CCN[S](=O)(=O)c1ccccc1OC	VO5	n-ethyl-2-methoxybenzene-1-sulfonamide
Nc1nc(N)nc(Nc2ccc(cc2)[As@@]3SC[C@H](CO)S3)n1	VO6	[(2~{r},4~{s})-2-[4-[[4,6-bis(azanyl)-1,3,5-triazin-2-yl]amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol
COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3c[nH]c4ccccc34	VO7	n-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1h-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide
CCC(=O)N1C(=O)N(CCOc2ccccc2Oc3cccc4cc(ccc34)C#N)c5ccccc15	VO8	5-(2-{2-[2-oxo-3-(prop-2-enoyl)-2,3-dihydro-1h-benzimidazol-1-yl]ethoxy}phenoxy)naphthalene-2-carbonitrile
OCCN(C1CC1)C(=O)c2sccc2	VO9	n-cyclopropyl-n-(2-hydroxyethyl)thiophene-2-carboxamide
C[C@H](Nc1ccc2ncc3COCCc3c2c1)C(=O)Nc4ccc(Cl)nc4	VOA	n-(6-chloropyridin-3-yl)-n~2~-(1,4-dihydro-2h-pyrano[3,4-c]quinolin-9-yl)-l-alaninamide
CCN(CC)CCOc1ccc(cc1)[N+]([O-])=O	VOB	n,n-diethyl-2-(4-nitrophenoxy)ethan-1-amine
CCc1cccc2c([nH]nc12)C(=O)N3CCc4ocnc4C3	VOC	6,7-dihydro-4h-[1,3]oxazolo[4,5-c]pyridin-5-yl-(7-ethyl-2h-indazol-3-yl)methanone
O[S](=O)(=O)Cc1ccc(C=C)cc1	VOD	(4-vinylphenyl)methanesulfonic acid
CC[C@@H](CN)c1ccccc1	VOE	(2r)-2-phenylbutan-1-amine
F[C@@H](n1c[n](F)cn1)C(=O)c2ccccc2	VOF	(2~{r})-2-fluoranyl-2-(4-fluoranyl-1,2,4$l^{4}-triazacyclopenta-2,4-dien-1-yl)-1-phenyl-ethanone
OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O	VOG	(1s,2s,3r,4s,5s)-5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
COc1ccc(CO)cc1OC	VOH	veratryl alcohol
CN(C)C(=O)CCOc1ccccc1Oc2cccn3cc(cc23)C#N	VOI	3-(2-{[(4s)-2-cyanoindolizin-8-yl]oxy}phenoxy)-n,n-dimethylpropanamide
C[C@H](Oc1cc(cnc1N)c2c[nH]nc2C)c3cc(F)ccc3n4cccn4	VOJ	3-{(1s)-1-[5-fluoro-2-(1h-pyrazol-1-yl)phenyl]ethoxy}-5-(3-methyl-1h-pyrazol-4-yl)pyridin-2-amine
CCC1(CC)C(=O)NC(=O)N(C)C1=O	VOK	5,5-diethyl-1-methyl-1,3-diazinane-2,4,6-trione
CC(C)[C@H](N)CO	VOL	l-valinol
C[C@H](Oc1cc2cc(ccc2nc1N)C(N)=O)c3cc(F)ccc3n4cccn4	VOM	2-amino-3-{(1s)-1-[5-fluoro-2-(1h-pyrazol-1-yl)phenyl]ethoxy}quinoline-6-carboxamide
O[C@H]1NC[C@@H]([C@H](O)[C@@H]1O)C(O)=O	VON	(3~{s},4~{s},5~{s},6~{r})-4,5,6-tris(oxidanyl)piperidine-3-carboxylic acid
CNc1cc(F)cc2cc([nH]c12)C(=O)N3CCc4ccc(cc4C3)C(=O)NCCn5cccc5	VOO	2-[[5-fluoranyl-7-(methylamino)-1h-indol-2-yl]carbonyl]-n-(2-pyrrol-1-ylethyl)-3,4-dihydro-1h-isoquinoline-7-carboxamide
C[C@H](Oc1cc2cc(F)ccc2nc1N)c3cc4n(CC(O)=O)ncc4cc3n5cccn5	VOP	[6-{(1s)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1h-pyrazol-1-yl)-1h-indazol-1-yl]acetic acid
CN(Cc1c(C)onc1C)C(=O)C(C)(C)N	VOQ	n-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-n,2-dimethyl-l-alaninamide
C[C@@H](c1ncncc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F	VOR	voriconazole
CCc1ccc(NNc2ccc(CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3C[C@@H](O)CCNC(=O)CC[C@H](C)NC3=O)cc2)cc1	VOT	(2~{s},3~{r})-2-[2-[4-[2-(4-ethylphenyl)hydrazinyl]phenyl]ethanoylamino]-~{n}-[(5~{s},8~{s},10~{s})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-butanamide
O=C(CCOc1ccccc1Oc2cccn3cc(cc23)C#N)N4CCCC4	VOU	(4s)-8-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}indolizine-2-carbonitrile
CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N@]5C(=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=C)C)C(=C(CCC(O)=O)C5=CC1=N2)C	VOV	harderoheme (iii)
CCOc1ccc(cc1)B(O)O	VOW	(4-ethoxyphenyl)-oxidanyl-oxidanylidene-boron
C[C@@H](O)[C@H](NC(=O)CCCCCCc1ccc(NNc2ccc(C)cc2)cc1)C(=O)N[C@H]3C[C@@H](O)CCNC(=O)CC[C@H](C)NC3=O	VOX	~{n}-[(2~{s},3~{r})-1-[[(5~{s},8~{s},10~{s})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-7-[4-[2-(4-methylphenyl)hydrazinyl]phenyl]heptanamide
CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C=C/CN(C)C	VOY	(2e)-n-[3-cyano-7-ethoxy-4-({3-methyl-4-[([1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]phenyl}amino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
O=C(N1CCCc2cnccc2C1)c3[nH]c4cc(ccc4c3)C5CC5	VOZ	(6-cyclopropyl-1~{h}-indol-2-yl)-(5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)methanone
CC(=O)N1CCc2ccccc2[C@@H]1CC(O)=O	VP0	[(1s)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
ClC(=O)OCC1c2ccccc2c3ccccc13	VP1	fluorenylmethyloxycarbonyl chloride
FC(F)CNC(=O)CCOc1ccccc1Oc2cccn3cc(cc23)C#N	VP2	3-(2-{[(4r)-2-cyanoindolizin-8-yl]oxy}phenoxy)-n-(2,2-difluoroethyl)propanamide
OC(=O)CCC(=O)c1ccc(F)cc1	VP3	4-(4-fluorophenyl)-4-oxobutanoic acid
C[C@H](Nc1ccc2ncc(CO)cc2c1)C(=O)Nc3ccc(Cl)c(c3)N(C)C	VP4	n-[4-chloro-3-(dimethylamino)phenyl]-n~2~-[3-(hydroxymethyl)quinolin-6-yl]-l-alaninamide
O[C@@H]1[C@H](CNCC1(O)O)C(O)=O	VP5	(3~{s},4~{r})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid
CC(C)(O)c1ccc2cc([nH]c2c1)C(=O)N3CCCc4cnc(N)c(F)c4C3	VP6	(3-azanyl-4-fluoranyl-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-oxidanylpropan-2-yl)-1h-indol-2-yl]methanone
CC(C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1	VP7	4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol
CCOc1cccc(c1)B(O)O	VP8	(3-ethoxyphenyl)boronic acid
COc1ccc(N)c2C(=O)N([C@H]3CCC(=O)NC3=O)C(=O)c12	VP9	4-azanyl-2-[(3~{s})-2,6-bis(oxidanylidene)piperidin-3-yl]-7-methoxy-isoindole-1,3-dione
O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](NC(=N)Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	VPA	2-phenyl-n-(6-o-beta-d-xylopyranosyl-beta-d-glucopyranosyl)ethylamidine
O=C(CCOc1ccccc1Oc2cccn3cc(cc23)C#N)N4CCOCC4	VPB	(4s)-8-{2-[3-(morpholin-4-yl)-3-oxopropoxy]phenoxy}indolizine-2-carbonitrile
[Ga]1N2C3=NC4=NC(=Nc5n1c(N=C6N=C(N=C2c7ccccc37)c8ccccc68)c9ccccc59)c%10ccccc4%10	VPC	phthalocyanine containing ga
COC[C@](CO)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ncc3c(NC4CCCC4)nc(Cl)nc23)[P](O)(O)=O	VPD	6-chloro-n-cyclopentyl-1-{5-o-[(2r)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-d-ribofuranosyl}-1h-pyrazolo[3,4-d]pyrimidin-4-amine
C[C@H](CC(O)=O)CC(=O)Nc1sccn1	VPE	(3s)-3-methyl-5-oxo-5-[(1,3-thiazol-2-yl)amino]pentanoic acid
CC(C)[C@H](NC(=O)CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc2ccccc2)[P](O)(O)=O	VPF	n-(3-carboxypropanoyl)-l-valyl-n-[(1s)-2-phenyl-1-phosphonoethyl]-l-prolinamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COC[P](O)(O)=O)n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc23	VPG	6-chloro-n-[(2-chlorophenyl)methyl]-1-[5-o-(phosphonomethyl)-beta-d-ribofuranosyl]-1h-pyrazolo[3,4-d]pyrimidin-4-amine
COC(=O)[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1	VPH	methyl (2~{r},4~{r},5~{r},6~{r})-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxane-2-carboxylate
CC(=O)NCCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	VPI	[(3~{r})-4-[[3-(6-acetamidohexylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
Nc1nc(CSc2sc(NCC3CCCO3)nn2)nc(Nc4ccc(F)cc4)n1	VPJ	n~2~-(4-fluorophenyl)-6-{[(5-{[(oxolan-2-yl)methyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,3,5-triazine-2,4-diamine
CCOC(=O)Nc1cccnc1	VPK	ethyl pyridin-3-ylcarbamate
NC(=O)[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1	VPL	(2~{r},4~{r},5~{r},6~{r})-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxane-2-carboxamide
CC(C)[C@@](O)(CC(O)=O)C(O)=O	VPM	(2s)-2-hydroxy-2-(propan-2-yl)butanedioic acid
CCCCCCCC[C@H](Br)[C@H](Br)CCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC	VPN	(2s)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(s)-hydroxy{[(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9r,10s)-9,10-dibromooctadecanoate
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]([C@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O)c3ccccc3)C(=O)C1=O	VPP	(2s,4s)-2-[(r)-carboxy{[(2r)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
NC(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	VPQ	(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxane-2-carboxamide
CCCC(CCC)C(N)=O	VPR	2-propylpentanamide
Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3cccc(c3)C(O)=O)n1	VPS	3-({4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4cccc(OCC#C)c4)[C@@H](O)[C@H]3O	VPT	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{n}-(3-prop-2-ynoxyphenyl)carbonylsulfamate
CCCCC(=O)N[C@@H]\1[C@@H](O)[C@H](O)[C@@H](CO)OC\1=N\OC(=O)Nc2ccccc2	VPU	[[(3r,4r,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] n-phenylcarbamate
N[C@@H](CCCCN=C(C[C@H](O)CCC(O)=O)C(O)=O)C(O)=O	VPV	(2e,4r)-2-{[(5s)-5-amino-5-carboxypentyl]imino}-4-hydroxyheptanedioic acid
Clc1ccc(cc1)C2=CCNCC2	VPW	4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine
CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c4ccc(cn4)c5cccc(F)c5	VPX	ethyl [(1r,3ar,4ar,6r,8ar,9s,9as)-9-{(e)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]fur an-6-yl]carbamate
CCCCC\C=C/C\C=C/C/C=C\C\C=C/CCCC(=O)SC[C@H](O)CO	VPY	s-[(2r)-2,3-dihydroxypropyl] (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenethioate
OC[C@H]1O[C@H](Sc2cc(Cl)c(F)c(Cl)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4sccn4	VPZ	(2~{r},3~{r},4~{s},5~{r},6~{r})-2-[3,5-bis(chloranyl)-4-fluoranyl-phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]oxane-3,5-diol
Clc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCN3C=C(Cl)C(=O)NC3=O)c1	VQ0	3-chloro-5-{4-chloro-2-[2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenoxy}benzonitrile
COc1ccc(C[C@H](NC(C)=O)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1	VQ1	n-acetylpuromycin
CCN(CC)C(=O)c1ccc(cc1)B(O)O	VQ2	[4-(diethylcarbamoyl)phenyl]boronic acid
Cc1c(Cl)cccc1C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	VQ5	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{n}-(3-chloranyl-2-methyl-phenyl)carbonylsulfamate
OC(=O)[C@H](NC1CC1)c2c(F)cccc2F	VQ6	(2r)-(cyclopropylamino)(2,6-difluorophenyl)acetic acid
CN1C(=O)N=C(OCc2cc(F)c(Oc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)C=C1N4CC[S](=O)(=O)CC4	VQ7	6-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3,5-bis(fluoranyl)phenyl]methoxy]-1-methyl-pyrimidin-2-one
O1[Fe]O[Fe]2O[Fe](S[Fe]1)S2	VQ8	hybrid cluster
CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F)[S](C)(=O)=O	VQ9	2-[methyl(methylsulfonyl)amino]-~{n}-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide
O[C@@H]1CC[C@@]2([C@H]1CC(=C2c3ccccc3)CCCCCCCCCC(O)=O)C(=C)c4ccccc4	VQA	10-[(3ar,6r,6ar)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid
Nc1c(Cl)ncnc1N2CCCC2	VQB	4-chloro-6-(pyrrolidin-1-yl)pyrimidin-5-amine
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)O[S](N)(=O)=O)[C@@H]1CCC2=O	VQC	[(3~{s},8~{r},9~{s},10~{r},13~{s},14~{s})-10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate
ONC(=O)C[C@@H](Cc1ccc2ccccc2c1)n3cc(nn3)[C@@H]4COCCN4C(=O)c5ccc(F)c(F)c5	VQD	(3r)-3-{4-[(3r)-4-(3,4-difluorobenzene-1-carbonyl)morpholin-3-yl]-1h-1,2,3-triazol-1-yl}-n-hydroxy-4-(naphthalen-2-yl)butanamide
CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n3nccc3n1	VQE	(1s,3s)-n3-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine
CCC[C@H]1C(=N)N(C)C(=O)N(C)C1=O	VQF	(5s,6z)-6-imino-1,3-dimethyl-5-propyl-1,3-diazinane-2,4-dione
C[C@H](NC(=O)c1ccc(F)c(F)c1)c2cn(nn2)[C@@H](CC(=O)NO)Cc3ccc4CCCCc4c3	VQG	3,4-difluoro-n-[(1s)-1-{1-[(2r)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]-1h-1,2,3-triazol-4-yl}ethyl]benzamide
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)O[S](N)(=O)=O)[C@@H]1CC[C@@H]2C=O	VQH	[(3~{s},8~{s},9~{s},10~{r},13~{s},14~{s},17~{s})-17-methanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{h}-cyclopenta[a]phenanthren-3-yl] sulfamate
CC(C)CN1CCc2cc(O)c(C)cc2[C@H]1c3ccc(\C=C\C(O)=O)cc3	VQI	(e)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1h-isoquinolin-1-yl)phenyl]prop-2-enoic acid
ONC(=O)C[C@@H](Cc1ccc2cccnc2c1)n3cc(CNC(=O)c4ccc(F)c(F)c4)nn3	VQJ	3,4-difluoro-n-({1-[(2r)-4-(hydroxyamino)-4-oxo-1-(quinolin-7-yl)butan-2-yl]-1h-1,2,3-triazol-4-yl}methyl)benzamide
Clc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCc3cccc(NC(=O)C=C)c3)c1	VQK	n-(3-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}phenyl)prop-2-enamide
CSc1nc(N)nc(n1)c2csc(C)n2	VQL	(6p)-4-(methylsulfanyl)-6-(2-methyl-1,3-thiazol-4-yl)-1,3,5-triazin-2-amine
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@H]2CCNC2=O)\C=C/C(=O)N3CCN(CC3)CC4CCN(CC4)c5cc6C(=O)N([C@@H]7CCC(=O)NC7=O)C(=O)c6cc5F	VQN	(phenylmethyl) ~{n}-[(2~{r})-1-[[(~{z},2~{s})-5-[4-[[1-[2-[(3~{r})-2,6-bis(oxidanylidene)piperidin-3-yl]-6-fluoranyl-1,3-bis(oxidanylidene)isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxidanylidene-1-[(3~{r})-2-oxidanylidenepyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
[O-]C=N	VQO	methanimidate
CN1C=Nc2ccc(Nc3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(F)c2C1=O	VQP	n-(3,3-dimethylbutyl)-n'-{2-fluoro-5-[(5-fluoro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-methylphenyl}urea
COc1ccc(Cl)cc1CCN	VQQ	2-(5-chloro-2-methoxyphenyl)ethan-1-amine
COC(=O)CC[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2	VQR	methyl (4~{s})-4-[[(2~{s})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]pentanoate
C[C@H]1COCCN1c2cc(nc(n2)c3ccc(NC(=S)NCCO)cc3)C4(CC4)[S](=O)(=O)C5CC5	VQS	n-(4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3s)-3-methylmorpholin-4-yl]pyrimidin-2-yl}phenyl)-n'-(2-hydroxyethyl)thiourea
Nc1sc2c(F)ccc(c2n1)c3c(Cl)cc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7C[C@@H]8CC[C@H](C7)N8	VQT	(4m)-4-(6-chloro-4-[(1r,5s)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2r,4r,7as)-2-fluorotetrahydro-1h-pyrrolizin-7a(5h)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine
OC(=O)[C@H]1CS[C@@H](N1)c2cccnc2	VQU	(2r,4s)-2-(pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid
O[C@H]1[C@H](O[P](O)(O)=O)[C@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O	VQV	1-(3,5-di-o-phosphono-alpha-l-xylofuranosyl)pyrimidine-2,4(1h,3h)-dione
C[C@@H]1CC(=O)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](CC[C@]34C)O[S](N)(=O)=O)[C@H]12	VQW	[(3~{r},5~{r},8~{r},9~{s},10~{s},13~{s},14~{s},15~{r})-10,13,15-trimethyl-17-oxidanylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfamate
OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H]2[C@H]1N2C(=O)CCCCCCCN=[N+]=[N-]	VQX	8-azido-1-((1s,2s,3s,4s,5r,6s)-2,3,4-trihydroxy-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptan-7-yl)octan-1-one
C[N+](C)(C)CCO[P](O)(=O)OCCCCCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@@H](O)[C@@H]3C1)C(=C)c4ccccc4	VQY	9-[(3~{a}~{r},6~{r},6~{a}~{r})-6-oxidanyl-3-phenyl-3~{a}-(1-phenylethenyl)-4,5,6,6~{a}-tetrahydro-1~{h}-pentalen-2-yl]nonyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate
C[S](=O)(=O)Nc1ccccc1CN	VQZ	n-[2-(aminomethyl)phenyl]methanesulfonamide
CC(C)CO[P](C)(O)=O	VR	2-methylpropyl hydrogen (r)-methylphosphonate
CNC(=O)NC(=N)NCCC[C@H](N)C(O)=O	VR0	n~5~-[n-(methylcarbamoyl)carbamimidoyl]-l-ornithine
CCc1oc(cc1)\C=C\2SC(=NC\2=O)N[C@H](C(=O)N[S](=O)(=O)c3ccc(cc3)[N+]([O-])=O)c4ccc(F)cc4	VR1	(2s)-2-({(5z)-5-[(5-ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)-2-(4-fluorophenyl)-n-[(4-nitrophenyl)sulfonyl]acetamide
C[C@H](CCOc1ccc(I)cc1)CCN2CCN(C2=O)c3ccncc3	VR2	1-[(3s)-5-(4-iodanylphenoxy)-3-methyl-pentyl]-3-pyridin-4-yl-imidazolidin-2-one
C[C@@]12CCC[C@H]1[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC2)O[S](N)(=O)=O	VR3	[(3~{s},8~{s},9~{s},10~{r},13~{s},14~{s})-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{h}-cyclopenta[a]phenanthren-3-yl] sulfamate
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)C(=O)NCc3ccccc3	VR4	n-{(2s,3r)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]butan-2-yl}-n~2~-[(benzyloxy)carbonyl]-l-leucinamide
Nc1sc2c(F)ccc(c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N7C[C@H]8CC[C@@H](C7)N8)c4cc3C(F)(F)F)c2c1C#N	VR5	(4p)-2-amino-4-{4-[(1r,5s)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2r,4r,7as)-2-fluorotetrahydro-1h-pyrrolizin-7a(5h)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile
C(COc1ccccn1)NCc2occc2	VR6	n-[(furan-2-yl)methyl]-2-[(pyridin-2-yl)oxy]ethan-1-amine
OC(=O)c1cc(ccc1O)c2cscc2	VR7	2-hydroxy-5-(thiophen-3-yl)benzoic acid
CCC(=O)N(C)CCOc1cc(Cl)ccc1Oc2cccn3cc(cc23)C#N	VR9	n-[2-(5-chloro-2-{[(4r)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-n-methylpropanamide
COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1N[S](=O)(=O)C3(CC3)C[C@H](O)CO	VRA	n-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-methoxyphenyl}-1-[(2s)-2,3-dihydroxypropyl]cyclopropanesulfonamide
CCC1=C(C)C(=O)N[C@@H]1Cc2[nH]c(Cc3[nH]c(\C=C4/NC(=O)C(=C4C)CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C	VRB	phycoviolobilin, blue light-absorbing form
NCC1=C[C@H](C=CC1=O)[N+]([O-])=O	VRC	(4s)-2-(aminomethyl)-4-nitrocyclohexa-2,5-dien-1-one
CCc1n(Cc2ccccc2)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O	VRD	({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1h-indol-4-yl}oxy)acetic acid
CN(CCOc1ccccc1Oc2cccc3cc(ccc23)C#N)C(=O)C=C	VRF	n-(2-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-n-methylprop-2-enamide
CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O	VRG	n~2~-acetyl-n~5~-[n-(methylcarbamoyl)carbamimidoyl]-l-ornithyl-n-methyl-l-phenylalanyl-l-aspartic acid
CONC(=O)COc1ccc(C)cc1OC	VRH	n-methoxy-2-(2-methoxy-4-methylphenoxy)acetamide
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](N)(=O)=O	VRI	[(3~{r},5~{s},8~{r},9~{s},10~{s},13~{s},14~{s},17~{s})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{h}-cyclopenta[a]phenanthren-3-yl] sulfamate
CC(C)(C)[S](=O)(=O)NC(=O)c1ccc(F)cc1c2ccc3[C@H](O)[C@H](COc3c2)Cc4ccccn4	VRJ	n-(tert-butylsulfonyl)-4-fluoro-2-{(3s,4r)-4-hydroxy-3-[(pyridin-2-yl)methyl]-3,4-dihydro-2h-1-benzopyran-7-yl}benzamide
NC[C@H]1O[C@H](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4	VRK	(1~{s},3~{r})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{h}-isochromene-5,6-diol
COC(=O)[C@@H]1NCCc2cc(O)ccc12	VRL	methyl (1r)-6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
Cc1cc([nH]n1)c2cccnc2	VRM	3-(3-methyl-1h-pyrazol-5-yl)pyridine
C[C@]12CC[C@H]3[C@@H](CCc4cc(O[S](N)(=O)=O)ccc34)[C@@H]1CCC2=O	VRN	[(8~{r},9~{s},13~{s},14~{s})-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6~{h}-cyclopenta[a]phenanthren-3-yl] sulfamate
COc1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1	VRO	5-[2-(4-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
CCCCCCC(=O)CCCCCC\C=C\C[C@@H](O)[C@H](O)[C@@](N)(CO)C(O)=O	VRP	myriocin
CN(CCOc1cc(Cl)ccc1Oc2cccc3cc(ccc23)C#N)C(=O)C=C	VRQ	n-(2-{5-chloro-2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-n-methylprop-2-enamide
CCOC(=O)CCNCc1ccccc1	VRR	ethyl n-benzyl-beta-alaninate
CCC[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3c(N)ncnc23	VRT	2'-(l-norvalyl)amino-2'-deoxyadenosine
CCNC(=O)c1c(OC)cc(cc1OC)n2cnc3cc(ccc23)c4cnn(CCO)c4	VRU	~{n}-ethyl-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-benzamide
Oc1ccc(Br)cc1C2=CC(=C(C#N)C(=O)N2)c3ccccc3	VRV	6-(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1,2-dihydropyridine-3-carbonitrile
N[C@@H](Cc1cc(Cl)c(OCc2cc(N)cc3nc(oc23)c4ccccc4)c(Cl)c1)C(O)=O	VRW	nanvuranlat
CCc1oc(cc1)\C=C2/SC(=NC2=O)N[C@H](C(O)=O)c3ccc(F)cc3	VRX	(2s)-({(5z)-5-[(5-ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid
COc1ccc(Cn2cncn2)c(Cl)c1	VRY	1-[(2-chloro-4-methoxyphenyl)methyl]-1h-1,2,4-triazole
Nc1ncnc2n(cc(c3ccc(NC(=O)NCc4ccccc4)cc3)c12)C5CCCC5	VRZ	1-[4-(4-amino-7-cyclopentyl-7h-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea
Nc1ncnc2n(cc(c3ccc(NC(=O)c4ccccc4)cc3)c12)C5CCCC5	VS0	n-[4-(4-amino-7-cyclopentyl-7h-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide
O=C(N[C@@H](CCc1ccccc1)CC[S](=O)(=O)c2ccccc2)[C@H](Cc3ccccc3)NC(=O)N4CCOCC4	VS1	3-[[n-[morpholin-n-yl]-carbonyl]-phenylalaninyl-amino]-5-phenyl-pentane-1-sulfonylbenzene
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)Cc3ccccc3)OCc4ccccc4	VS2	3-[n-[benzyloxycarbonyl]-phenylalaninyl-amino]-5-phenyl-pentane-1-sulfonylmethylbenzene
[O-][N+](=O)c1ccc(O[S](=O)(=O)CC[C@H](CCc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4)cc1	VS3	3-[n-[benzyloxycarbonyl]-phenylalaninyl-amino]-5-phenyl-pentane-1-sulfonic acid 4-nitro-phenyl ester
CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)NOCc4ccccc4	VS4	3-[[n-[4-methyl-piperazinyl]carbonyl]-phenylalaninyl-amino]-5-phenyl-pentane-1-sulfonic acid benzyloxy-amide
Fc1ccc(cc1)c2c3COCCc3nc(N4CCCCC4)c2c5[nH]nnn5	VS5	(3m)-4-(4-fluorophenyl)-2-(piperidin-1-yl)-3-(1h-tetrazol-5-yl)-7,8-dihydro-5h-pyrano[4,3-b]pyridine
C[C@@H](N)Cc1c[nH]c2ccccc12	VS7	(2r)-1-(1h-indol-3-yl)propan-2-amine
Nc1nc(NC2CCCCC2)c3c([nH]c(c4ccccc4)c3c5ccccc5)n1	VS8	n4-cyclohexyl-5,6-diphenyl-7h-pyrrolo[2,3-d]pyrimidine-2,4-diamine
C[C@@]12CCC[C@H]1[C@@H]3CCc4cc(O[S](N)(=O)=O)ccc4[C@H]3CC2	VS9	[(8~{s},9~{s},13~{s},14~{s})-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
Nc1ncnc2n(cc(c3ccc(NC(=O)Nc4ccccc4)cc3)c12)C5CCCC5	VSA	1-[4-(4-amino-7-cyclopentyl-7h-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenylurea
CN1CCN(CC1)[C@@H]2CC[C@@H](CC2)n3cc(c4ccc(Oc5ccccc5)cc4)c6c(N)ncnc36	VSB	7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)Oc3ccccc3)OCc4ccccc4	VSC	n-[n'-benzyloxycarbonyl-phenylalaninyl]-3-amino-5-phenyl-pentane-1-sulfonic acid phenyl ester
CCCCCCCCCCCCCCCC(=O)[C@@H](N)CO	VSD	3-dehydrosphinganine
CN1CCN(CC1)[C@@H]2CC[C@H](CC2)n3cc(c4ccc(Oc5ccccc5)cc4)c6c(N)ncnc36	VSE	7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
Nc1ncnc2n(cc(c3ccc(Oc4ccccc4)cc3)c12)C5CCOCC5	VSF	5-(4-phenoxyphenyl)-7-(tetrahydro-2h-pyran-4-yl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CN1CCC(CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25	VSG	7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
COc1cc(ccc1NC(=O)OC(C)(C)C)c2nn(C(C)C)c3ncnc(N)c23	VSH	tert-butyl {4-[4-amino-1-(propan-2-yl)-1h-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate
CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccc(cc23)C#N)cc1Cl	VSI	n-{n-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1h-indol-1-yl)acetamide
Cc1cc(C)c(CCNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(C)c1	VSK	(2~{s})-2-azanyl-3-(1~{h}-indol-3-yl)-~{n}-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
COC(=O)c1[nH]nc2CCCCc12	VSL	methyl 4,5,6,7-tetrahydro-2h-indazole-3-carboxylate
C[C@@]12CC[C@@H]3C(=C1CC[C@@H](C2)O[S](N)(=O)=O)CC[C@@H]4CC(=O)C[C@@]34C	VSM	[(3~{s},5~{s},8~{s},13~{r},14~{r})-5,14-dimethyl-16-oxidanylidene-1,2,3,4,6,7,8,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O	VSN	5'-o-[(r)-hydroxy(thiophosphonooxy)phosphoryl]guanosine
O[S](=O)(=O)C=C	VSO	vinylsulphonic acid
CC[S](=O)(=O)Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1	VSP	n-(3-{[4-amino-1-(propan-2-yl)-1h-pyrazolo[3,4-d]pyrimidin-3-yl]methyl}phenyl)ethanesulfonamide
NC(=O)CNc1ccccc1	VSQ	n~2~-phenylglycinamide
CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C/C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCCCCc4ccc(cc4)N=Nc5ccccc5)C	VSR	[(3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-acetyloxy-3,6,9-trimethyl-8-[(z)-2-methylbut-2-enoyl]oxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4-[6-[4-[(e)-phenyldiazenyl]phenyl]hexanoyloxy]-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
CO\N=C/1CC[S](=O)(=O)c2ccc(F)cc/12	VST	(4z)-6-fluoro-4-(methoxyimino)-3,4-dihydro-1-benzothiopyran-1,1(2h)-dione
O.CCC1=C2O[V+5]3(=O)(O[V+5]4(=O)O[V+5]5(=O)(OC6=C(CC)N(C)C=CC6=[O-]5)(O3)[O]4=C7C=C[N+](C)C(=C7[O-])CC)[O-]=C2C=CN1C	VSU	tris-[(1-methyl-2-ethyl-3-hydroxy-4(1h)-pyridinone)]-v(v)3o7
OC(=O)CC[C@@H](NC(=O)c1cccc(CNc2ccc(cc2)\C=C3/SC(=O)NC3=O)c1)C(O)=O	VSV	n-({3-[({4-[(z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl}amino)methyl]phenyl}carbonyl)-d-glutamic acid
CC(=O)Nc1cc(Cl)ccc1N	VSX	n-(2-amino-5-chlorophenyl)acetamide
CC[C@](C)(O)C#Cc1cc2n(ncc2cn1)c3ccnc(N)n3	VSY	(3s)-1-[1-(2-aminopyrimidin-4-yl)-1h-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](C=O)C(C)C)C(C)C)C(O)=O	VSZ	cystargolide a (bound)
O[P](O)(=O)C(Nc1nc(nc2sccc12)c3ccccc3)[P](O)(O)=O	VT0	{[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)
O[C@@](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(cn3)c4ccc(OCC(F)(F)F)cc4	VT1	(r)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1h-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol
O[C@@](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(/C=C/c4ccc(OCc5ccc(cc5)C#N)cc4)cn3	VT2	(r)-4-((4-((6-(2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1h-tetrazol-1-yl)propyl)pyridin-3-yl)ethynyl)phenoxy)methyl)benzonitrile
Cc1ccc(cc1)C2=Nc3c(O)cccc3C(=O)N2	VT3	8-hydroxy-2-(4-methylphenyl)-3,4-dihydroquinazolin-4-one
CCCCCCC1=CC(=O)C(=CN1C)Oc2ccccc2C	VT4	2-hexyl-1-methyl-5-(2-methylphenoxy)pyridin-4(1h)-one
CC(=O)C1=C(O)C(=O)N([C@@H]1C2CCCCC2)c3ccc(Cl)cc3F	VT5	(2~{r})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoyl-4-oxidanyl-2~{h}-pyrrol-5-one
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@@](F)(Cl)[P](O)(O)=O)O2)C(=O)NC1=O	VT6	5'-o-[(r)-{[(r)-[(s)-chloro(fluoro)phosphonomethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]thymidine
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C(F)(F)[P](O)(O)=O)O2)C(=O)NC1=O	VT7	5'-o-[(r)-{[(r)-[difluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]thymidine
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O)O2)C(=O)NC1=O	VT8	5'-o-[(r)-{[(r)-[dichloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]thymidine
Cc1[nH]nc(c1)c2cc(ccc2O[C@@H]3C[C@@H]3c4ccc(F)cc4F)C#N	VTA	4-{[(1r,2r)-2-(2,4-difluorophenyl)cyclopropyl]oxy}-3-(5-methyl-1h-pyrazol-3-yl)benzonitrile
OC[C@@]1(O)O[C@@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O	VTB	7-o-phosphono-alpha-l-galacto-hept-2-ulopyranose
CN(C)C(=O)Oc1cccc(N)c1	VTC	3-aminophenyl dimethylcarbamate
Cc1[nH]nc(c1)c2cccc(Cl)c2	VTD	3-(3-chlorophenyl)-5-methyl-1h-pyrazole
Oc1cc(cc(O)c1O)C(=O)c2oc3ccc(cc3c2)C(=O)NCCN4CCCC4	VTE	~{n}-(2-pyrrolidin-1-ylethyl)-2-[3,4,5-tris(oxidanyl)phenyl]carbonyl-1-benzofuran-5-carboxamide
CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4nc(C)cc(n4)C#N)[S](C)(=O)=O	VTF	~{n}-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
Cc1ccc(CO)cc1	VTG	(4-methylphenyl)methanol
COc1ccc(C#N)c(c1)[N+]([O-])=O	VTH	4-methoxy-2-nitrobenzonitrile
CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccccc23)cc1Cl	VTI	n-{n-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1h-indol-1-yl)acetamide
C[S](=O)(=O)c1cccc2[nH]c3c(CCCc4ccc(CN5CC[C@@](O)(C5)c6ccccc6)cc34)c12	VTJ	compound
CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCCC3)[S](C)(=O)=O	VTK	2-[methyl(methylsulfonyl)amino]-~{n}-(4-piperidin-1-ylsulfonylphenyl)benzamide
COc1cc(CCO)ccc1O	VTL	4-(2-hydroxyethyl)-2-methoxyphenol
CSc1ccc(CO[P](C)(O)=O)cc1Nc2nc(cc(c2C#N)C(F)(F)F)N3C[C@@H]4CNC[C@@H]4C3	VTM	[3-[[6-[(3~{a}~{r},6~{a}~{s})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{h}-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyano-4-(trifluoromethyl)pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]methoxy-methyl-phosphinic acid
Clc1cc(Oc2cc(CCNC(=O)C=C)ccc2Cl)cc(c1)C#N	VTN	n-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}prop-2-enamide
CCOC(=O)c1ccnc(N)c1	VTO	ethyl 2-aminopyridine-4-carboxylate
CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(\C)=C/CCC(\C)=C/CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CO[P](O)(=O)O[P](O)(O)=O	VTP	(2z,6z,10z,14z,18z,22e,26e)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trihydrogen diphosphate
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@](C)(O)CCC1=C(C)C(=O)C(=C(C)C1=O)C	VTQ	rrr-alpha-tocopherylquinone
Oc1c(O)c(Br)c(c(Br)c1O)C(=O)c2oc3ccc(cc3c2)C(=O)NCCN4CCCC4	VTR	2-[2,6-bis(bromanyl)-3,4,5-tris(oxidanyl)phenyl]carbonyl-~{n}-(2-pyrrolidin-1-ylethyl)-1-benzofuran-5-carboxamide
CN(CCOc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N)c1)C(=O)C=C	VTS	n-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}-n-methylprop-2-enamide
Cc1ccsc1C(=O)NN	VTT	3-methylthiophene-2-carbohydrazide
CCC1=C2O[V+4]3(=O)(=O)(OC4=C(CC)N(C)C=CC4=[O-]3)[O-]=C2C=CN1C	VTU	bis-[(1-methyl-2-ethyl-3-hydroxy-4(1h)-pyridinone)]-v(iv)o2
CN(CCc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N)c1)C(=O)C=C	VTV	n-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}-n-methylprop-2-enamide
OC(=O)c1onc(c1)c2ccccc2	VTW	3-phenyl-1,2-oxazole-5-carboxylic acid
Cc1ccc(Sc2ccccc2N3CCNCC3)c(C)c1	VTX	vortioxetine
CC1=C[C@@H](O)OC1=O	VTY	(5s)-5-hydroxy-3-methylfuran-2(5h)-one
CCC1=C2O[V+4]([O-])([O-])([O-])(=O)[O-]=C2C=CN1C	VTZ	1-methyl-2-ethyl-3-hydroxy-4(1h)-pyridinone)v(iv)o4
N[C@@]1(C[C@@H]2CC[C@H]1C2)C(O)=O	VU0	(1~{s},2~{r},4~{r})-2-azanylbicyclo[2.2.1]heptane-2-carboxylic acid
OC(=O)c1ccc(CN2CCCCC2)cc1	VU1	4-[(piperidin-1-yl)methyl]benzoic acid
NC[C@@H](OCc1ccc(Cl)cc1)c2ccccc2	VU2	(2s)-2-[(4-chlorobenzyl)oxy]-2-phenylethanamine
C1CN(CCC1c2ccccc2)CCc3[nH]c4ccccc4c3	VU3	2-(2-(4-phenylpiperidin-1-yl)ethyl)-1h-indole
NCCc1ccc(cc1)C(O)=O	VU4	4-(2-aminoethyl)benzoic acid
CNC[C@H](O)CN1CCCC1=O	VU5	1-[(2s)-2-hydroxy-3-(methylamino)propyl]pyrrolidin-2-one
C[C@H]1CNCCN1c2nccc(n2)c3noc4c3CCC[C@@]45CCCc6sc(N)c(C#N)c56	VU6	(7~{s})-2'-azanyl-3-[2-[(2~{s})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{h}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{h}-1-benzothiophene]-3'-carbonitrile
CONC(=O)c1c(C)c(nc2ccc(F)cc12)c3ccc(cc3)c4ccccc4F	VU7	6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-n-methoxy-3-methylquinoline-4-carboxamide
CN(CCOc1cc(Cl)ccc1Oc2cc(Cl)cc(c2)C#N)C(=O)C=C	VU8	n-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}-n-methylprop-2-enamide
C1CN(CCN1)c2ccccc2	VU9	1-phenylpiperazine
CC1CCN(CC1)c2ccnc(NCCc3ccccc3)n2	VUA	4-(4-methylpiperidin-1-yl)-n-(2-phenylethyl)pyrimidin-2-amine
CC(C)CC(=N)c1nc(Cc2ccc(O)cc2)c(O)n1CC(O)=O	VUB	2-[4-[(4-hydroxyphenyl)methyl]-2-(3-methylbutanimidoyl)-5-oxidanyl-imidazol-1-yl]ethanoic acid
N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O	VUC	melphalan
C[C@H](Oc1cc2cc(F)ccc2nc1N)C3=C(C=CC(=O)N3)n4cccn4	VUD	6-{(1s)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1h-pyrazol-1-yl)pyridin-2(1h)-one
OCCNc1ccc(Cl)cc1[N+]([O-])=O	VUE	2-(4-chloro-2-nitroanilino)ethan-1-ol
CC(=O)N1CCN(CC1)c2ccc3c(NCCN)nc(nc3c2)C4(CCCCC4)c5ccc(Cl)cc5	VUF	1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclohexyl]quinazolin-7-yl]piperazin-1-yl]ethanone
Cc1cccc(c1)[C@H]2CC[C@H](CC2)N3CCN(CC3)c4cccnc4	VUG	1-[cis-4-(3-methylphenyl)cyclohexyl]-4-(pyridin-3-yl)piperazine
COCCOc1ccc(Br)cc1[N+]([O-])=O	VUI	4-bromo-1-(2-methoxyethoxy)-2-nitrobenzene
Cc1cccc(c1)[C@@H]2CC[C@@H](C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4	VUJ	5-({4-[(1r,4s)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]piperazin-1-yl}methyl)pyridin-2(1h)-one
CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C/C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCCc4ccc(cc4)N=Nc5ccccc5)C	VUK	[(3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-acetyloxy-3,6,9-trimethyl-8-[(z)-2-methylbut-2-enoyl]oxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4-[4-[4-[(e)-phenyldiazenyl]phenyl]butanoyloxy]-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
CCCCCCCCCC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	VUL	[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl n-decanoylsulfamate
O[C@]1(CC[C@@H](CC1)N2CCN(CC2)CC3=CNC(=O)C=C3)c4cccc(c4)C(F)(F)F	VUM	5-[(4-{trans-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1h)-one
CC(C)OCc1ccc(cc1)C(O)=O	VUN	4-{[(propan-2-yl)oxy]methyl}benzoic acid
Oc1ccc2SC(=O)Oc2c1	VUO	6-oxidanyl-1,3-benzoxathiol-2-one
CCn1c2cc(C)ncc2nc1c3nonc3N	VUP	4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine
N[C@@H](CCCNC(=N)CS)C(O)=O	VUR	(s)-2-amino-5-(2-mercaptoacetimidamido)pentanoic acid
OC(=O)[C@H]1NC[C@@H]2NCC[C@]12CCC[B-](O)(O)O	VUS	3-[(3~{a}~{s},4~{s},6~{a}~{r})-4-carboxy-2,3,4,5,6,6~{a}-hexahydro-1~{h}-pyrrolo[2,3-c]pyrrol-3~{a}-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+]([O-])=O	VUT	5-chloro-n-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
N=C(NCCc1sccc1)NC2CC2	VUU	n-cyclopropyl-n'-[2-(thiophen-2-yl)ethyl]guanidine
OC(=O)[C@H]1NCC[C@H]1CCC[B-](O)(O)O	VUV	3-[(2~{s},3~{r})-2-carboxypyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
OC(=O)[C@H]1NC[C@@H]2SC[C@]12CCC[B-](O)(O)O	VUY	3-[(1~{s},2~{s},5~{r})-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
CCn1cc(Nc2nc(Nc3cccc(NC(=O)C=C)c3)c4cc(Cl)ccc4n2)cn1	VUZ	~{n}-[3-[[6-chloranyl-2-[(1-ethylpyrazol-4-yl)amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide
CC(C)NC(=O)c1ccc(N)c(C)c1	VV0	4-amino-3-methyl-n-(propan-2-yl)benzamide
OC(=O)[C@H]1NC[C@@H]2NC[C@]12CCC[B-](O)(O)O	VV1	3-[(1~{s},2~{s},5~{r})-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
S1[Fe][S]2([Fe]1)[Fe]S[Fe]2	VV2	fe-s cluster
COc1cc(CN2CCOc3c(cc(CN4C=CN(C)C4=N)cc3c5ccc(F)cc5C)C2=O)cc(OC)c1	VV3	(9p)-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-7-{[(2e)-2-imino-3-methyl-2,3-dihydro-1h-imidazol-1-yl]methyl}-3,4-dihydro-1,4-benzoxazepin-5(2h)-one
OC(=O)[C@@]12CCN[C@@H](CN1)[C@H]2CCC[B-](O)(O)O	VV4	3-[(1~{r},5~{s},8~{r})-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
O=C(NCCc1sccc1)c2cccnc2	VV5	n-[2-(thiophen-2-yl)ethyl]pyridine-3-carboxamide
O[V](O)O[V](O)(O)O[V](O)(O)O.O[V](O[V]=O)O[V](O)(O)(O)O	VV6	[[[[bis(oxidanyl)-[tris(oxidanyl)vanadiooxy]vanadio]oxy-bis(oxidanyl)vanadio]-oxidanylidene-vanadio]oxy-oxidanyl-vanadio]oxy-tetrakis(oxidanyl)vanadium
[O][C][C]1O[C]([C]([O])[C]([O])[C]1[O])n2cc(OC[C@@](COCc3cn(nn3)[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)(COCc5cn(nn5)[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)NC(=O)c7cc(CO)cc(c7)C(=O)N[C@](COCc8cn(nn8)[C]9O[C]([C][O])[C]([O])[C]([O])[C]9[O])(COCc%10cn(nn%10)[C@H]%11O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]%11O)OCc%12cn(nn%12)[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O)[C@@H]%13O)nn2	VV7	dendron-d3
CC[S](=O)(=O)c1c(F)c(F)c(c(F)c1NC2CCCCCCC2)[S](N)(=O)=O	VV8	3-(cyclooctylamino)-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide
COc1ccc(cc1Br)[C@@H]2SCCN2[S](=O)(=O)c3ccc(Cl)cc3	VV9	(2~{s})-2-(3-bromanyl-4-methoxy-phenyl)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine
CCCCCCCCCCCCCCCCC(=O)OCCO[P](O)(=O)OCCN	VVA	2-{[(s)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}ethyl heptadecanoate
O[V]O	VVB	bis(oxidanyl)vanadium
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@](CO)(O2)C#C	VVC	4-azanyl-1-[(2~{r},4~{s},5~{r})-5-ethynyl-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one
CC(=O)Nc1ccc(F)c(c1)C(O)=O	VVD	5-(acetylamino)-2-fluorobenzoic acid
CCC(=O)N1C(=O)N(CCOc2cc(Cl)ccc2Oc3cc(Cl)cc(c3)C#N)c4ccccc14	VVE	3-chloro-5-{4-chloro-2-[2-(2-oxo-3-propanoyl-2,3-dihydro-1h-benzimidazol-1-yl)ethoxy]phenoxy}benzonitrile
FC(F)(F)c1cccc(NC(=O)CC#N)c1	VVF	2-cyano-n-[3-(trifluoromethyl)phenyl]acetamide
CC[S](=O)(=O)Nc1ccccc1F	VVG	n-(2-fluorophenyl)ethanesulfonamide
OCCNCc1ccc(OCc2cccc(c3ccc4OCCOc4c3)c2C(F)F)cc1OCc5cncc(c5)C#N	VVH	5-[[5-[[2-[bis(fluoranyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
COc1cc(Br)c(CO)nc1NC(=O)Nc2cc(O[C@H](C)c3c(Cl)cncc3Cl)c(cn2)C#N	VVI	1-[4-[(1~{r})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[5-bromanyl-6-(hydroxymethyl)-3-methoxy-pyridin-2-yl]urea
CN(C1CCCCCC1)[S](C)(=O)=O	VVJ	n-cycloheptyl-n-methylmethanesulfonamide
COc1ccccc1NC(C)(C)C(O)=O	VVK	n-(2-methoxyphenyl)-2-methyl-l-alanine
S=C1NN=C(Cc2ccccc2)C(=S)N1	VVL	6-benzyl-1,2,4-triazine-3,5(2h,4h)-dithione
Nc1ccc(cc1)[S](=O)(=O)Nc2ccccc2	VVM	4-amino-n-phenylbenzene-1-sulfonamide
CCC(=O)N(C)CCOc1ccccc1Oc2cccn3cc(cc23)C#N	VVN	n-[2-(2-{[(4r)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-n-methylpropanamide
O=[V++]	VVO	oxovanadium(2+)
COc1cccc2[nH]ccc12	VVP	4-methoxy-1h-indole
Cc1ccc(Cl)cc1c2[nH]c(cc2C(N)=O)c3ccnc(N)n3	VVQ	5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1h-pyrrole-3-carboxamide
OC(=O)CCOc1ccccc1	VVR	3-phenoxypropanoic acid
CC(C)(C)CC(C)(C)c1cc(Cn2ccnc2)c(O)c(Cn3ccnc3)c1	VVS	2,6-bis(1h-imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
Clc1cc(c2ccncc2)c(nn1)c3ccccc3	VVT	6-chloro-3-phenyl-4-(pyridin-4-yl)pyridazine
C[C@H]1O[Rh++]234O[C@H](C)O[Rh++]2(O1)(O[C@H](C)O3)O[C@@H](C)O4	VVU	dirhodium (ii) tetraacetate
COc1cc(OC)c(OC)c2C(=CC(=O)Nc12)C	VVV	5,6,8-trimethoxy-4-methylquinolin-2(1h)-one
C[C@@H](Oc1cc(NC(=O)Nc2nc(C=O)c(CN3CCN(C)CC3=O)cc2OCCN4CCOCC4)ncc1C#N)c5c(Cl)cncc5Cl	VVW	1-[4-[(1~{r})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea
CC(C)N1CCN(CC1)Cc2oc(nc2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56	VVX	6-(1h-indol-4-yl)-4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1h-indazole
O=C(COc1ccccc1)N2CCCC2	VVY	2-phenoxy-1-(pyrrolidin-1-yl)ethan-1-one
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O	VW0	(2~{r})-2-[(2~{s},3~{r},4~{r},5~{s},6~{r})-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
C[C@H](Oc1ccc(cc1)C#N)C(N)=O	VW1	(2s)-2-(4-cyanophenoxy)propanamide
CCC(=O)N(C)CCOc1ccccc1Oc2cc(Cl)cn3cc(cc23)C#N	VW2	n-[2-(2-{[(4r)-6-chloro-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-n-methylpropanamide
ONC(=O)CCOc1ccccc1	VW3	n-hydroxy-3-phenoxypropanamide
C[C@H](C[S](N)(=O)=O)c1ccccc1	VW4	(2s)-2-phenylpropane-1-sulfonamide
O[Rh++](O)(O)(O)[Rh++](O)(O)(O)O	VW5	dirhodium (ii) oxide
CNc1ccc(CCc2ccc(OCCOCCOCCF)nc2)cc1	VW6	4-[2-[6-[2-[2-(2-fluoranylethoxy)ethoxy]ethoxy]pyridin-3-yl]ethyl]-~{n}-methyl-aniline
CC(=O)Nc1ccc(C)c2NCCCc12	VW7	n-(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)acetamide
ONC(=N)COc1ccccc1	VW8	(1e)-n-hydroxy(phenoxy)ethanimidamide
CN[C@@H](C)c1ccc(F)cc1	VWA	(1s)-1-(4-fluorophenyl)-n-methylethan-1-amine
O=C(CCOc1ccccc1Oc2cccc3cc(ccc23)C#N)N4CCCC4	VWB	5-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}naphthalene-2-carbonitrile
CC(C)COc1ccc(cc1)C(=O)NN	VWC	4-(2-methylpropoxy)benzohydrazide
C[S](=O)(=O)C[C@H](O)c1ccccc1	VWD	(1r)-2-(methylsulfonyl)-1-phenylethan-1-ol
OC(=O)c1cc(ccc1F)[S](O)(=O)=O	VWE	2-fluoranyl-5-sulfo-benzoic acid
N#Cc1ccc2[nH]nnc2c1	VWF	1h-benzotriazole-5-carbonitrile
ONC(=O)c1ccc2ccccc2n1	VWG	n-hydroxyquinoline-2-carboxamide
COc1cccc(CNC2CCCC2)c1O	VWH	2-[(cyclopentylamino)methyl]-6-methoxyphenol
O[S](=O)(=O)c1ccc(cc1)[N+]([O-])=O	VWI	4-nitrobenzene-1-sulfonic acid
CC(C)Nc1[nH]c2ccccc2n1	VWJ	n-(propan-2-yl)-1h-benzimidazol-2-amine
CN(C)C(=O)CCOc1ccccc1Oc2cccc3cc(ccc23)C#N	VWK	3-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}-n,n-dimethylpropanamide
Cc1occ(c1)C(=O)Nc2ccc(N)cc2	VWL	n-(4-aminophenyl)-5-methylfuran-3-carboxamide
CC(=O)N1CCC[C@@](O)(C1)C(O)=O	VWM	(3r)-1-acetyl-3-hydroxypiperidine-3-carboxylic acid
Cn1c(CC2=NC(=CC(=O)N2)N3CCOCC3)nc4ccccc14	VWN	2-[(1-methyl-1h-benzimidazol-2-yl)methyl]-6-morpholin-4-ylpyrimidin-4(3h)-one
Nc1ccc2cc(cc(O)c2c1)[S](O)(=O)=O	VWO	6-azanyl-4-oxidanyl-naphthalene-2-sulfonic acid
NCCCC[C@H](NC(=O)[C@@H]1C=CCN1C(=O)Cc2cccc3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O	VWP	n~2~-{(2s)-1-[(naphthalen-1-yl)acetyl]-2,5-dihydro-1h-pyrrole-2-carbonyl}-l-lysyl-l-argininamide
CCn1nnnc1NCc2sccc2	VWR	1-ethyl-n-[(thiophen-2-yl)methyl]-1h-tetrazol-5-amine
Cc1oc2ccc(N[S](=O)(=O)c3ccc(Cl)cc3)cc2c1C(O)=O	VWS	5-{[(4-chlorophenyl)sulfonyl]amino}-2-methyl-1-benzofuran-3-carboxylic acid
O[S](=O)(=O)c1ccc(cc1)C#N	VWT	4-cyanobenzenesulfonic acid
ClCC(=O)NCCc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N)c1	VWU	2-chloro-n-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}acetamide
CCOC(=O)CN1CC[S](=O)(=O)CC1	VWV	ethyl (1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)acetate
N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(O)=O)c2ccccc2)C(O)=O	VWW	l-gamma-glutamyl-s-benzyl-n-[(s)-carboxy(phenyl)methyl]-l-cysteinamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[C@@H]4[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]4n5cnc6C(=O)NC=Nc56)[C@@H](O)[C@H]3O	VWX	[[(2~{r},3~{r},4~{r},5~{r})-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-5-(6-oxidanylidene-1~{h}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
CCNC(=O)c1ccc(N[S](C)(=O)=O)cc1	VWY	n-ethyl-4-[(methylsulfonyl)amino]benzamide
O[S](=O)(=O)c1ccc(cc1)c2ccccc2	VWZ	4-phenylbenzenesulfonic acid
CCO[P@](C)(O)=O	VX	o-ethylmethylphosphonic acid ester group
C[C@H]1[C@@H](C)n2ncc(N3CCCC3=O)c2CN1C(=O)Nc4cc(F)c(F)c(F)c4	VX0	(6~{s},7~{r})-6,7-dimethyl-3-(2-oxidanylidenepyrrolidin-1-yl)-~{n}-[3,4,5-tris(fluoranyl)phenyl]-6,7-dihydro-4~{h}-pyrazolo[1,5-a]pyrazine-5-carboxamide
Nc1nccc(n1)c2ccc3noc(c4ccc(Cl)cc4)c3c2	VX1	4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine
FC(F)(F)c1cccc(c1)c2nnc3ccc(NC4CCCCC4)nn23	VX2	n-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
OC(=O)c1cccc2c1[nH]c(c3ccccc3)c2c4ccccc4	VX3	2,3-diphenyl-1h-indole-7-carboxylic acid
C[C@H]1CCCN(CC1)C(=O)c2cscn2	VX4	[(4s)-4-methylazepan-1-yl](1,3-thiazol-4-yl)methanone
O=C(NC1CCCCC1)[C@@H]2CCCNC2	VX5	(3r)-n-cyclohexylpiperidine-3-carboxamide
CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2	VX6	cyclopropanecarboxylic acid {4-[4-(4-methyl-piperazin-1-yl)-6-(5-methyl-2h-pyrazol-3-ylamino)-pyrimidin-2-ylsulfanyl]-phenyl}-amide
CC(C)(C)c1cc(c(NC(=O)C2=CNc3ccccc3C2=O)cc1O)C(C)(C)C	VX7	n-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
Cc1ccc(NC(=O)C2(CC2)c3ccc4OC(F)(F)Oc4c3)nc1c5cccc(c5)C(O)=O	VX8	lumacaftor
CC[C@H](C)[C@H](CCC[C@H]1CC[C@H]2C[C@H](CC[C@]2(C)C1)OC(=O)CCC(O)=O)[C@H](C)CCCC(C)C	VX9	4-[[(2~{s},4~{a}~{r},6~{s},8~{a}~{s})-6-[(4~{s},5~{r})-4-[(2~{s})-butan-2-yl]-5,9-dimethyl-decyl]-4~{a}-methyl-2,3,4,5,6,7,8,8~{a}-octahydro-1~{h}-naphthalen-2-yl]oxy]-4-oxidanylidene-butanoic acid
C[PH]([O-])=O	VXA	methylphosphonic acid ester group
COCCNC(=O)c1cncc(Br)c1	VXB	5-bromo-n-(2-methoxyethyl)pyridine-3-carboxamide
O[S](=O)(=O)c1ccc(Br)cc1	VXC	4-bromanylbenzenesulfonic acid
Cc1c(Cl)cccc1NC(=O)CN	VXD	n-(3-chloro-2-methylphenyl)glycinamide
CCc1ccc(cc1)C(=O)N[C@@H](CC2=CC(=O)Nc3ccccc23)C(O)=O	VXE	n-(4-ethylbenzoyl)-3-(2-oxo-1,2-dihydroquinolin-4-yl)-l-alanine
NCc1ccnc(c1)N2CCOCC2	VXF	1-[2-(morpholin-4-yl)pyridin-4-yl]methanamine
CC(=O)N1C[C@H]([C@@H](C1)c2ccccc2)C(O)=O	VXG	(3s,4r)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
O[S](=O)(=O)c1cccnc1	VXH	pyridine-3-sulfonic acid
COc1ccc(CCN2CCC[C@@H](C2)CN3CCc4cc(OC)c(OC)cc4CC3=O)cc1OC	VXI	3-[[(3~{s})-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1~{h}-3-benzazepin-4-one
Fc1ccc(NC(=O)N2CCc3n[nH]c(c3C2)c4ccccc4)cc1Cl	VXJ	n-(3-chloro-4-fluorophenyl)-3-phenyl-2,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridine-5-carboxamide
CCCNC(=O)c1csc(Br)c1	VXK	5-bromo-n-propylthiophene-3-carboxamide
CNC(=O)CO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[C@H]12	VXL	(3r,3as,4r,6ar)-4-[2-(methylamino)-2-oxoethoxy]hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Oc1ccc(F)cc1CNc2cccc3C(=O)NC(=O)c23	VXM	4-{[(5-fluoro-2-hydroxyphenyl)methyl]amino}-1h-isoindole-1,3(2h)-dione
O[S](=O)(=O)c1ccc(Cl)cc1	VXN	4-chloranylbenzenesulfonic acid
CC(C)C[C@H](CNC(=O)Cc1c[nH]c2ccccc12)Cc3ccc4OCOc4c3C(O)=O	VXO	5-[(2s)-2-[[2-(1h-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid
Oc1cc(Cl)cc(CNc2cccc3C(=O)NC(=O)c23)c1	VXP	4-{[(3-chloro-5-hydroxyphenyl)methyl]amino}-1h-isoindole-1,3(2h)-dione
NCc1ccc2OCCc2c1	VXQ	1-(2,3-dihydro-1-benzofuran-5-yl)methanamine
CCc1oc(cc1)\C=C2/SC(=NC2=O)N[C@H](c3[nH]nnn3)c4ccc(F)cc4	VXR	(5z)-5-[(5-ethyl-2-furyl)methylene]-2-{[(s)-(4-fluorophenyl)(1h-tetrazol-5-yl)methyl]amino}-1,3-thiazol-4(5h)-one
Oc1ccccc1CCCNc2cccc3C(=O)NC(=O)c23	VXS	4-{[3-(2-hydroxyphenyl)propyl]amino}-1h-isoindole-1,3(2h)-dione
OCC1C(O)C(O)CN1CCCCCCn2cc(COCC(COCc3cn(CCCCCCN4CC(O)C(O)C4CO)nn3)(COCc5cn(CCCCCCN6CC(O)C(O)C6CO)nn5)COCc7cnnn7CCCCCCN8C[C@H](O)[C@H](O)[C@@H]8CO)nn2	VXT	2-(hydroxymethyl)-1-[6-[4-[[3-[[3-[6-[(2~{s},3~{r},4~{s})-2-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-1-yl]hexyl]-1,2,3-triazol-4-yl]methoxy]-2,2-bis[[1-[6-[2-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-1-yl]hexyl]-1,2,3-triazol-4-yl]methoxymethyl]propoxy]methyl]-1,2,3-triazol-1-yl]hexyl]pyrrolidine-3,4-diol
NCc1cccc2OCCCOc12	VXU	3,4-dihydro-2h-1,5-benzodioxepin-6-ylmethanamine
Oc1cc(Cl)cc(CCCNc2cccc3C(=O)NC(=O)c23)c1	VXV	4-{[3-(3-chloro-5-hydroxyphenyl)propyl]amino}-1h-isoindole-1,3(2h)-dione
CC(=O)CC(=O)NCc1ccc(C)cc1	VXW	n-[(4-methylphenyl)methyl]-3-oxobutanamide
COC(=O)c1ccc(O)c(OC)c1	VXX	methyl vanillate
Nc1ncc(cn1)c2nc(nc(N[C@@]3(CO)CCN(C3)C(=O)OCC(F)F)c2F)N4CCOCC4	VXY	2,2-difluoroethyl (3s)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate
Nc1ccc(cc1C(O)=O)[S](O)(=O)=O	VXZ	2-azanyl-5-sulfo-benzoic acid
O=C1NCCCCCNc2nc(Nc3cc1[nH]n3)c4ccccc4n2	VY0	macrocyclic inhibitor
CN[S](=O)(=O)N1CC[C@@H](C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5	VY1	(3s)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7h-pyrrolo[2,3-d]pyrimidin-7-yl]-n-methylpyrrolidine-1-sulfonamide
CCOC(=O)C(=O)Nc1cccc(C)c1	VY2	ethyl (3-methylanilino)(oxo)acetate
CC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N1CCN(CC1)c2ccc3c(NCCN)nc(nc3c2)C4(CCCC4)c5ccc(Cl)cc5	VY3	~{n}-[2-[2-[2-[2-[2-[2-[3-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide
CC(C)(C)OC(=O)N1CC[C@@](C)(C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5	VY4	tert-butyl (3s)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7h-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	VY5	2-acetamido-4-o-(2-acetamido-2-deoxy-beta-d-glucopyranosyl)-2-deoxy-alpha-d-glucopyranose
OC(=O)c1ccoc1CN2CCOCC2	VY6	2-[(morpholin-4-yl)methyl]furan-3-carboxylic acid
Nc1nc(N)c2CN(Cc2n1)C(=O)COc3ccccc3N4CCC(CC4)C(O)=O	VY7	1-{2-[2-(2,4-diamino-5,7-dihydro-6h-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethoxy]phenyl}piperidine-4-carboxylic acid
COc1ccccc1NC(=S)NCCN(C)C	VY8	1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea
CCCCCCC[C@H](CC(O)=O)NCC(O)=O	VY9	(3r)-3-(2-hydroxy-2-oxoethylamino)decanoic acid
CC(C)C[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O	VYA	2-[(4~{z})-2-[(1~{s})-1-azanyl-3-methyl-butyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
OCCNCc1cccc(Br)c1	VYB	2-{[(3-bromophenyl)methyl]amino}ethan-1-ol
OCCNCc1ccc(OCc2cccc(c2Cl)c3ccccc3F)cc1OCc4cncc(c4)C#N	VYC	5-[[5-[[2-chloranyl-3-(2-fluorophenyl)phenyl]methoxy]-2-[(~{e})-2-hydroxyethyliminomethyl]phenoxy]methyl]pyridine-3-carbonitrile
CC(C)CCNC(=O)[C@@H]1CNC[C@@H](C1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl	VYD	(3s,5r)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-n-(3-methylbutyl)piperidine-3-carboxamide
CC(C)CCNC(=O)[C@@H]1CNC[C@@H](C1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl	VYE	(3s,5r)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-n-(3-methylbutyl)piperidine-3-carboxamide
CC(C)CC(CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl	VYF	(3s,5r)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-n-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide
CCc1nc(N)nc(N)c1OCCCOc2ncccc2N3CCC(CC3)C(F)(F)F	VYG	6-ethyl-5-[3-({3-[4-(trifluoromethyl)piperidin-1-yl]pyridin-2-yl}oxy)propoxy]pyrimidine-2,4-diamine
Cc1cccc(n1)c2ccc(c(Cl)c2)C3=Cc4cnc(NCCCN5CCOCC5)nc4N(CCCCN)C3=O	VYH	8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one
Fc1ccc(cc1)[S](=O)(=O)N2CCOc3cccc(Nc4ccccc4F)c3C2	VYI	n-(2-fluorophenyl)-4-[(4-fluorophenyl)sulfonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-amine
CCOc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5CCCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7	VYJ	11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6h-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CN(CC(N)=O)Cc1cccc(Cl)c1	VYK	n~2~-[(3-chlorophenyl)methyl]-n~2~-methylglycinamide
Nc1ccc2CCCN(C(=O)C3CC3)c2c1	VYM	(7-amino-3,4-dihydroquinolin-1(2h)-yl)(cyclopropyl)methanone
Cc1cccc(n1)c2ccc(c(Cl)c2)C3=Cc4cnc(NC(CO)CO)nc4N(CCCCN)C3=O	VYN	8-(4-azanylbutyl)-2-[1,3-bis(oxidanyl)propan-2-ylamino]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
COC(=O)CSc1sc(N)nn1	VYO	methyl [(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
Nc1ncc(cn1)c2ccnc(n2)N3CCOCC3	VYP	2-(morpholin-4-yl)[4,5'-bipyrimidin]-2'-amine
C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3C)c4scnc4C	VYQ	(2~{s},4~{r})-1-[(2~{s})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{n}-[(1~{s})-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CCc1c(cccc1[S](=O)(=O)N[C@@H](Cc2cc(on2)c3sc(Cl)cc3)C(=O)N4CC[C@H](CC4)OC)N5CCOCC5=O	VYR	n-[(s)-1-[5-(5-chloro-thiophen-2-yl)-isoxazol-3-ylmethyl]-2-(4-methoxy-piperidin-1-yl)-2-oxo-ethyl]-2-ethyl-3-(3-oxo-morpholin-4-yl)-benzenesulfonamide
COc1ccc(cc1O)N=Nc2cc(OC)c(OC)c(OC)c2	VYT	azo-combretastatin a4 (trans)
CCN1CCN(CC1)c2ccc(N)cc2	VYU	4-(4-ethylpiperazin-1-yl)aniline
N[S](=O)(=O)c1ccc(N[S](=O)(=O)CCNC(=O)Nc2ccccc2)cc1	VYV	4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide
O=C(NC1CC1)c2cccc(NC(=O)C3=NN(Cc4ccccc4)C(=O)C=C3)c2	VYW	~{n}-[3-(cyclopropylcarbamoyl)phenyl]-6-oxidanylidene-1-(phenylmethyl)pyridazine-3-carboxamide
Cc1ccc(NC(=O)NCC[S](=O)(=O)Nc2ccc(cc2)[S](N)(=O)=O)cc1	VYY	4-{[(2-{[(4-methylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide
CC(=O)Nc1ccc(cc1)[N+]([O-])=O	VYZ	n-(4-nitrophenyl)acetamide
Cc1cc(C)cc(NC(=O)NCC[S](=O)(=O)Nc2ccc(cc2)[S](N)(=O)=O)c1	VZ1	4-{[(2-{[(3,5-dimethylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide
Cc1cccc(n1)c2ccc(c(Cl)c2)C3=Cc4cnc(NCCCN5CCCC5=O)nc4N(CCCCN)C3=O	VZ2	8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[3-(2-oxidanylidenepyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one
CN[S](=O)(=O)c1ccc(OC)c(Br)c1	VZ3	3-bromo-4-methoxy-n-methylbenzene-1-sulfonamide
CCc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O[S](N)(=O)=O	VZ4	(9beta)-2-ethyl-17-oxoestra-1(10),2,4-trien-3-yl sulfamate
CCc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O	VZ5	(14beta,17alpha)-2-ethyl-17-hydroxyestra-1(10),2,4-trien-3-yl sulfamate
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@@H]5[C@H](F)[C@@H](CO[P](O)(=O)O[C@H]4[C@H]3F)C[C@H]5n6cnc7C(=O)NC=Nc67	VZ6	9-[(1~{s},6~{r},8~{r},9~{r},10~{r},15~{r},17~{r},18~{r})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{h}-purin-6-one
CC(C)(COC(O)=O)c1cccc(Cl)c1	VZ7	2-(3-chlorophenyl)-2-methylpropyl hydrogen carbonate
OCCN1CCN(CC1)Cc2ccc(F)cc2	VZ9	2-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}ethan-1-ol
C[P](O)(=O)C1=CCNCC1	VZA	methyl(1,2,3,6-tetrahydropyridin-4-yl)phosphinic acid
CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)COC4CCCCC4	VZB	(1r,2s,5r)-3-[(cyclohexyloxy)acetyl]-n-{(2r)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CN(C(=O)CC#N)c1ccccc1	VZC	2-cyano-n-methyl-n-phenylacetamide
N[S](=O)(=O)c1ccc(N[S](=O)(=O)CCNC(=O)Nc2ccc(F)cc2)cc1	VZD	4-{[(2-{[(4-fluorophenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide
CCCCCCCCN(Cc1ccc(Oc2ccccc2O)cc1)Cc3ccc(Oc4ccccc4)c(O)c3	VZE	5-[[octyl-[[4-(2-oxidanylphenoxy)phenyl]methyl]amino]methyl]-2-phenoxy-phenol
COc1ccc(CNc2nc(nc3N(C(C)C)C(=O)Nc23)N(CCO)CCO)cc1	VZF	2-[bis(2-hydroxyethyl)amino]-6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7~{h}-purin-8-one
CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3cccc(c4ccc(nn4)C(=O)N(C)C)c3OC	VZG	6-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyphenyl}amino)-n-methylpyridazine-3-carboxamide
CNC(=O)c1ccc(OC)cc1	VZH	4-methoxy-n-methylbenzamide
Oc1cc(Cn2cc(CNC(=O)C3=Cc4ccccc4OC3=O)nn2)ccc1Oc5ccccc5	VZI	2-oxidanylidene-~{n}-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methyl]chromene-3-carboxamide
CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3cccc(c3OC)c4ncccn4	VZJ	6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-n-methylpyridazine-3-carboxamide
CN(C)c1ccc2cc(\C=C\c3cc[n+](C)cc3)ccc2c1	VZK	~{n},~{n}-dimethyl-6-[(~{e})-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-2-amine
CC(=O)NCCc1cn2cccc(C)c2n1	VZL	n-{2-[(4r)-8-methylimidazo[1,2-a]pyridin-2-yl]ethyl}acetamide
COc1ccc(NC(=O)Nc2sccc2)cn1	VZM	n-(6-methoxypyridin-3-yl)-n'-thiophen-2-ylurea
Cc1c(O)cccc1OCc2cccc(CO[N+]([O-])=O)n2	VZN	{6-[(3-hydroxy-2-methylphenoxy)methyl]pyridin-2-yl}methyl nitrate
COCCNc1cc(NC(=O)c2cn(C(C)C)c3cc(CN4CCN(C)CC4)c(C=O)nc23)ncc1C#N	VZO	n-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-yl-pyrrolo[3,2-b]pyridine-3-carboxamide
CC(C)NC(=O)N(C)[C@@H]1CC[S](=O)(=O)C1	VZP	n-[(3r)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-n-methyl-n'-propan-2-ylurea
CC(=O)OCc1ccc(cc1)C(O)=O	VZQ	4-[(acetyloxy)methyl]benzoic acid
CC1=CC(=O)Oc2cc(OCc3cn(Cc4ccc(Oc5ccccc5)c(O)c4)nn3)ccc12	VZR	4-methyl-7-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methoxy]chromen-2-one
COc1ccc(C)cc1NC(=O)Nn2cnnc2	VZS	n-(2-methoxy-5-methylphenyl)-n'-4h-1,2,4-triazol-4-ylurea
CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)OC(c4ccc(F)cc4)c5ccc(F)cc5	VZT	bis(4-fluorophenyl)methyl (1r,2s,5r)-2-({(2r)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CCOC(=O)N(C)c1ccc(N)cc1	VZU	ethyl (4-aminophenyl)methylcarbamate
CC(C)C1=C(SC2=N[C@](C)([C@H](N12)c3ccc(Cl)cc3)c4ccc(Cl)cc4)C(=O)N5CCC[C@H]5C(=O)N(C)C	VZV	1-{[(5r,6s)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-n,n-dimethyl-l-prolinamide
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5	VZW	1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-(4-sulfamoylphenyl)carbonylpiperazin-1-yl]quinoline-3-carboxylic acid
C(CCNc1c2ccccc2nc3ccccc13)CCNc4c5ccccc5nc6ccccc46	VZX	~{n},~{n}'-di(acridin-9-yl)pentane-1,5-diamine
Cc1cccc(c1)C(=O)NCC(O)=O	VZY	n-(3-methylbenzene-1-carbonyl)glycine
OC(=O)CCCCCCCCCCOC(S)=O	VZZ	11-[(mercaptocarbonyl)oxy]undecanoic acid
[W+6]	W	tungsten ion
NC(=O)CSCC(=O)Nc1ccc(F)cc1	W00	2-[(2-amino-2-oxoethyl)sulfanyl]-n-(4-fluorophenyl)acetamide
Cn1nnc(n1)c2cc(C)c(OCCCc3onc(C)c3)c(C)c2	W01	2,6-dimethyl-1-(3-[3-methyl-5-isoxazolyl]-propanyl)-4-[2n-methyl-2h-tetrazol-5-yl]-phenol
Cc1cc(CCCOc2c(C)cc(cc2C)n3nnc(C)n3)on1	W02	2,6-dimethyl-1-(3-[3-methyl-5-isoxazolyl]-propanyl)-4-[4-methyl-2h-tetrazol-2-yl]-phenol
Cc1occ(n1)c2cc(C)c(OCCCc3onc(C)c3)c(C)c2	W03	2,6-dimethyl-1-(3-[3-methyl-5-isoxazolyl]-propanyl)-4-[2-methyl-4-isoxazolyl]-phenol
CNCC(=O)Nc1cc(C)ccn1	W04	n~2~-methyl-n-(4-methylpyridin-2-yl)glycinamide
C[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O	W05	delta-(l-alpha-aminoadipoyl)-l-cysteinyl-d-alanine
OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	W06	(2~{s})-3-(1~{h}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,6-undecakis(fluoranyl)hexanoylamino]propanoic acid
CC(C)(C)[C@@H](O)COc1ccc(cc1)C(C)(C)c2ccc(OC[C@@H](O)CO)cc2	W07	(2s)-3-{4-[2-(4-{[(2r)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)propan-2-yl]phenoxy}propane-1,2-diol
CN1CCC(CC1)NC(=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	W08	(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-n-(1-methylpiperidin-4-yl)-3,4-bis(oxidanyl)oxolane-2-carboxamide
OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	W09	n-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)-l-tryptophan
CCCC(=O)NCc1[nH]c2ccccc2n1	W0A	n-[(1h-benzimidazol-2-yl)methyl]butanamide
CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)OC(c4ccccc4)c5ccccc5	W0B	diphenylmethyl (1r,2s,5r)-2-({(2r)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CCC(CC)NC(=O)Nc1cccnc1	W0C	n-(pentan-3-yl)-n'-(pyridin-3-yl)urea
O=C(NCc1[nH]c2ccccc2n1)c3occc3	W0D	n-[(1h-benzimidazol-2-yl)methyl]furan-2-carboxamide
Cc1cc(N)cc(O)c1	W0E	3-azanyl-5-methyl-phenol
CO[C@@H]1[C@H](O)[C@@H](O[C@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=C(N)Nc23	W0F	[[(2~{s},3~{r},4~{s},5~{r})-5-(2-azanyl-6-oxidanylidene-3~{h}-purin-9-yl)-3-methoxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
CN[C@@H]1CCN(C1=O)c2ccccc2F	W0G	(3r)-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one
COCCNC(=O)COc1ccc(F)cc1	W0H	2-(4-fluorophenoxy)-n-(2-methoxyethyl)acetamide
CCCCCCc1cc(O)c(Oc2ccccc2)cc1F	W0I	4-fluoro-5-hexyl-2-phenoxyphenol
CN[C@@H]1CCCN(C1)c2cccnn2	W0J	(3r)-n-methyl-1-(pyridazin-3-yl)piperidin-3-amine
CC(=O)NCCS	W0K	~{n}-(2-sulfanylethyl)ethanamide
CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)C(c4ccc(Cl)cc4)c5ccc(Cl)cc5	W0L	(1r,2s,5s)-3-[bis(4-chlorophenyl)acetyl]-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
C[C@@H](Oc1ccc(Cl)cc1)C(N)=O	W0M	(2r)-2-(4-chlorophenoxy)propanamide
CCCC(C)(C)NC(=O)c1cc[nH]n1	W0N	n-(2-methylpentan-2-yl)-1h-pyrazole-3-carboxamide
CN1CCC(CC1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25	W0O	1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
C[C@@H](Oc1ccccc1F)C(O)=O	W0P	(2r)-2-(2-fluorophenoxy)propanoic acid
CC(C)CSCCC(=O)Nc1cccnc1	W0R	3-[(2-methylpropyl)sulfanyl]-n-(pyridin-3-yl)propanamide
COc1cc(CN)cc(OC)c1OC	W0S	1-(3,4,5-trimethoxyphenyl)methanamine
OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	W0T	(2~{s})-3-(1~{h}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoylamino]propanoic acid
C[C@H](O)[C@H](N)C(=O)N[P](O)(=O)OC[C@@H]1C[C@H](O)[C@@H](O1)n2cnc3c(N)ncnc23	W0U	[(2~{s},4~{s},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methoxy-~{n}-[(2~{s},3~{s})-2-azanyl-3-oxidanyl-butanoyl]phosphonamidic acid
CC(C)C(=O)NCc1[nH]c2ccccc2n1	W0V	n-[(1h-benzimidazol-2-yl)methyl]-2-methylpropanamide
CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CC=NC3=O)C(=O)C(Oc4ccc(Cl)cc4)Oc5ccc(Cl)cc5	W0W	(1r,2s,5s)-3-[bis(4-chlorophenoxy)acetyl]-n-{(2s)-1-hydroxy-3-[(3r)-2-oxo-3,4-dihydro-2h-pyrrol-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
OC(=O)CC[S](=O)(=O)Cc1cccc(Br)c1	W0X	3-[(3-bromophenyl)methanesulfonyl]propanoic acid
CNC(=O)c1ccc(cc1)[S](N)(=O)=O	W0Y	n-methyl-4-sulfamoylbenzamide
COc1c(N)c(F)cc(C(=O)N[C@H]2CCC(=O)NC2=O)c1F	W0Z	4-azanyl-~{n}-[(3~{s})-2,6-bis(oxidanylidene)piperidin-3-yl]-2,5-bis(fluoranyl)-3-methoxy-benzamide
OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	W10	(2~{s})-3-(1~{h}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecakis(fluoranyl)decanoylamino]propanoic acid
Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1	W11	3-{3,5-dimethyl-4-[3-(3-methyl-isoxazol-5-yl)-propoxy]-phenyl}-5-trifluoromethyl-[1,2,4]oxadiazole
CCCC(CCC)(c1ccc(OC[C@@H](O)CO)cc1)c2ccc(OC[C@H](O)C(C)(C)C)cc2	W12	(2s)-3-{4-[4-(4-{[(2r)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)heptan-4-yl]phenoxy}propane-1,2-diol
OC1=C(Sc2ccccc2Cl)C(=O)C[C@@H](C1)c3c(Cl)ccc(NC4CCOCC4)c3Cl	W13	(5r)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2h-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one
Oc1ccc2CCN(Cc2c1)C(=O)C(F)(F)F	W14	2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
NCCc1c(F)cccc1Cl	W15	2-(2-chloro-6-fluorophenyl)ethan-1-amine
Nc1sc(CCCl)nn1	W16	5-(2-chloroethyl)-1,3,4-thiadiazol-2-amine
NC(=O)c1cnn(CCO)c1	W17	1-(2-hydroxyethyl)-1h-pyrazole-4-carboxamide
CC[C@H](CO)NC(=O)c1ccc(N)cc1	W18	4-amino-n-[(2r)-1-hydroxybutan-2-yl]benzamide
OCCNC(=O)C1=Cc2c(NCC1)ncnc2Nc3ccc(Oc4cccc5sccc45)c(Cl)c3	W19	4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-n-(2-hydroxyethyl)-8,9-dihydro-7h-pyrimido[4,5-b]azepine-6-carboxamide
C[S](=O)(=O)NCC1CCNCC1	W1A	n-[(piperidin-4-yl)methyl]methanesulfonamide
Nc1ccc(c(O)c1)C(=O)N[C@H]2CCC(=O)NC2=O	W1B	4-azanyl-~{n}-[(3~{s})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-oxidanyl-benzamide
CC(C)(C)C[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	W1C	n-{(2r)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-n~2~-{[(pyridin-3-yl)methoxy]carbonyl}-l-leucinamide
CC(=O)c1ccc(OCC(O)=O)cc1	W1D	(4-acetylphenoxy)acetic acid
CC(C)COC(=O)C[C@H]1C[S](=O)(=O)C=C1	W1E	2-methylpropyl [(3r)-1,1-dioxo-2,3-dihydro-1h-1lambda~6~-thiophen-3-yl]acetate
COc1cc(N)ccc1C(=O)N[C@H]2CCC(=O)NC2=O	W1F	4-azanyl-~{n}-[(3~{s})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-methoxy-benzamide
Oc1cc(CC=C)ccc1Oc2ccccc2	W1G	2-phenoxy-5-(2-propenyl)phenol
CN(C)[S](=O)(=O)Nc1ccccc1Br	W1I	n'-(2-bromophenyl)-n,n-dimethylsulfuric diamide
CCCn1nnc(NC(=O)c2occc2)n1	W1J	n-(2-propyl-2h-tetrazol-5-yl)furan-2-carboxamide
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C(C)(C)CCCCc4ccc(CCCCC(C)(C)C(O)=O)cc4	W1K	6-[4-[6-[2-[3-[[4-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-5,5-dimethyl-6-oxidanylidene-hexyl]phenyl]-2,2-dimethyl-hexanoic acid
CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)N(c4ccc(Cl)cc4)c5ccc(Cl)cc5	W1L	(1r,2s,5s)-n~3~,n~3~-bis(4-chlorophenyl)-n~2~-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
Cn1ccc(n1)C(=O)Nc2cccc(c2)C(O)=O	W1M	3-[(1-methyl-1h-pyrazole-3-carbonyl)amino]benzoic acid
N[C@H](CC(O)=O)Cc1ccccc1F	W1N	(3s)-3-amino-4-(2-fluorophenyl)butanoic acid
N[S](=O)(=O)c1ccc(CNC(=O)N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5)cc1	W1O	1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-[(4-sulfamoylphenyl)methylcarbamoyl]piperazin-1-yl]quinoline-3-carboxylic acid
CC1=NN(C(=O)C1)c2ccccc2	W1P	5-methyl-2-phenyl-2,4-dihydro-3h-pyrazol-3-one
Nc1ncnc2cc(cc(F)c12)c3cccc(c3)[S](=O)(=O)NC(=O)[C@@H]4CCCN4	W1Q	(2~{s})-~{n}-[3-(4-azanyl-5-fluoranyl-quinazolin-7-yl)phenyl]sulfonylpyrrolidine-2-carboxamide
NC(=O)[C@H]1CCCn2ccnc12	W1S	(8s)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-8-carboxamide
Nc1ccc(c(F)c1)C(=O)N[C@H]2CCC(=O)NC2=O	W1T	4-azanyl-~{n}-[(3~{s})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-fluoranyl-benzamide
CC(C)(C)C[C@H](NC(=O)N1CC[C@@H]1c2ccccc2)C(=O)N[C@@H](CO)C[C@@H]3CCNC3=O	W1U	n-{(2r)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-n~2~-[(2r)-2-phenylazetidine-1-carbonyl]-l-leucinamide
Cn1nc(C)c(CC(N)=O)c1C	W1V	2-(1,3,5-trimethyl-1h-pyrazol-4-yl)acetamide
Nc1ccc(Sc2ccccn2)nc1	W1W	6-[(pyridin-2-yl)sulfanyl]pyridin-3-amine
Nc1ccc(C(=O)N[C@H]2CCC(=O)NC2=O)c(c1)C(F)(F)F	W1X	4-azanyl-~{n}-[(3~{s})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-(trifluoromethyl)benzamide
CNCc1cnn(c1)c2ccccc2	W1Y	n-methyl-1-(1-phenyl-1h-pyrazol-4-yl)methanamine
OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	W1Z	(2~{s})-3-(1~{h}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosakis(fluoranyl)dodecanoylamino]propanoic acid
Nc1ncnc2c(F)c(ccc12)c3ccc(F)c(c3)[S](=O)(=O)NC(=O)[C@@H]4CCCN4	W20	(2~{s})-~{n}-[5-(4-azanyl-8-fluoranyl-quinazolin-7-yl)-2-fluoranyl-phenyl]sulfonylpyrrolidine-2-carboxamide
C[C@H](NC(=O)C1CCCC1)C(O)=O	W21	n-(cyclopentanecarbonyl)-l-alanine
CN1Cc2ccccc2N[C@@H](CC(O)=O)C1=O	W22	[(2s)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1h-1,4-benzodiazepin-2-yl]acetic acid
Oc1ccc2CN(CCc2c1)[S](=O)(=O)C(F)(F)F	W23	2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CNC(=O)[C@H]1CCCN([C@H]1C)[S](C)(=O)=O	W24	(2s,3s)-n,2-dimethyl-1-(methylsulfonyl)piperidine-3-carboxamide
O[C@@H](C(O)=O)c1ccc(F)c(F)c1	W25	(2r)-(3,4-difluorophenyl)(hydroxy)acetic acid
Cc1cc(N)ccc1C(=O)N[C@H]2CCC(=O)NC2=O	W26	4-azanyl-~{n}-[(3~{s})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-methyl-benzamide
CC(=O)N1[C@@H]2CC[C@H]1c3cccnc3C2	W27	1-[(5s,8r)-6,7,8,9-tetrahydro-5h-5,8-epiminocyclohepta[b]pyridin-10-yl]ethan-1-one
CC(C)C[C@H](NC(=O)c1[nH]c2ccccc2c1)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O	W28	n-[(2s)-1-({(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-1h-indole-2-carboxamide
CCc1ccsc1c2ccc(O)c(O)c2	W29	4-(3-ethylthiophen-2-yl)benzene-1,2-diol
C[C@@H]1[C@@H](CCCN1[S](C)(=O)=O)C#N	W2A	(2r,3r)-2-methyl-1-(methylsulfonyl)piperidine-3-carbonitrile
O=C(Cn1cccn1)NC2CCCCC2	W2B	n-cyclohexyl-2-(1h-pyrazol-1-yl)acetamide
O[C@H]1CCN[C@@H](C1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N	W2C	(2s,4s)-n-[(2s)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-piperidine-2-carboxamide
Nc1nn2c(Cc3ccc4OCOc4c3)nc5cc(ccc5c2n1)[S](N)(=O)=O	W2D	2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide
COC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2	W2E	methyl 4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzoate
Nc1ccc(c(Cl)c1)C(=O)N[C@H]2CCC(=O)NC2=O	W2F	4-azanyl-~{n}-[(3~{s})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-chloranyl-benzamide
OC(=O)[C@@H]1CCC[C@@H]1c2cscc2	W2G	(1r,2s)-2-(thiophen-3-yl)cyclopentane-1-carboxylic acid
Nc1ncnc2cc(ccc12)c3cccc(c3)[S](=O)(=O)NC(=O)[C@H]4CCCN4	W2H	(2~{s})-~{n}-[3-(4-azanylquinazolin-7-yl)phenyl]sulfonylpyrrolidine-2-carboxamide
Nc1cccc(CN2CCC(O)CC2)c1	W2I	1-[(3-aminophenyl)methyl]piperidin-4-ol
C[C@H]1CNC[C@H](CO)C1	W2J	[(3r,5r)-5-methylpiperidin-3-yl]methanol
CN1CCN(CC1)c2ccc(cc2)C(=O)NC3=CC(=CNC3=O)c4ccncc4	W2K	4-(4-methylpiperazin-1-yl)-n-(2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridin-3-yl)benzamide
CC[C@H](C)C[C@@H](C)CCC(O)=O	W2L	(4~{s},6~{s})-4,6-dimethyloctanoic acid
O=C1Nc2ccccc2C[C@]13CCCN3	W2M	(2r)-1',4'-dihydro-2'h-spiro[pyrrolidine-2,3'-quinolin]-2'-one
C[C@H](O)c1ccc(cc1)c2ccccc2F	W2N	(1~{s})-1-[4-(2-fluorophenyl)phenyl]ethanol
N[C@H](Cc1ccccc1)C(N)=O	W2O	d-phenylalaninamide
CN(C)CCCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12	W2P	n-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5h-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide
Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[C@H](OC5CC5)C(O)=O	W2Q	(2~{s})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{h}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid
OCCOCCn1ccc2ncnc(Nc3ccc(Oc4cccc(NC(=O)NC5CCCCC5)c4)c(Cl)c3)c12	W2R	1-{3-[2-chloro-4-({5-[2-(2-hydroxyethoxy)ethyl]-5h-pyrrolo[3,2-d]pyrimidin-4-yl}amino)phenoxy]phenyl}-3-cyclohexylurea
Cc1ccccc1[C@@H]2COC[C@@H]2C(O)=O	W2S	(3r,4r)-4-(2-methylphenyl)oxolane-3-carboxylic acid
C[C@@H](NC(=O)c1ccc2NC(=O)C(=C\c3[nH]c(C)c(NC(=O)CCl)c3C)/c2c1)c4ccc(F)cc4	W2T	(3z)-3-{[4-(2-chloroacetamido)-3,5-dimethyl-1h-pyrrol-2-yl]methylidene}-n-[(1r)-1-(4-fluorophenyl)ethyl]-2-oxo-2,3-dihydro-1h-indole-5-carboxamide
C[C@H](Oc1ccccc1)C(=O)NN	W2U	(2s)-2-phenoxypropanehydrazide
COc1cccc(c1)[C@H]2CCOC[C@H]2C(O)=O	W2V	(3s,4s)-4-(3-methoxyphenyl)oxane-3-carboxylic acid
CN1CCN(CC1)[S](=O)(=O)c2ccc(NC3=C(C)C(=O)N4C=C(C=CC4=N3)c5cnn(c5)C6CC6)c(F)c2	W2W	7-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one
C[C@H](CO)[C@@H](OC(=O)[C@@H](NC(=O)CCC[C@H](N)C(O)=O)C(S)=C)C(O)=O	W2X	n~6~-[(1r)-1-({[(1r,2r)-1-carboxy-3-hydroxy-2-methylpropyl]oxy}carbonyl)-2-mercaptoprop-2-en-1-yl]-6-oxo-l-lysine
C[C@H]1[C@H](CCCN1[S](C)(=O)=O)C(N)=O	W2Y	(2s,3s)-2-methyl-1-(methylsulfonyl)piperidine-3-carboxamide
CC[S](=O)(=O)N1CCC2(CC[C@H]([C@H]2O)[C@@H]3n4cncc4c5ccccc35)CC1	W2Z	(1r,2s)-8-(ethanesulfonyl)-2-[(4r,5s,9am)-5h-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decan-1-ol
COCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1	W30	6-(2-(5-((2-methoxyethyl)(methyl)amino)pyridin-3-yl)ethyl)-4-methylpyridin-2-amine
C[C@H](OC(=O)Cc1ccc(Cl)c(SC2=C(O)C[C@@H](CC2=O)c3c(Cl)cccc3Cl)c1)c4ccccc4	W31	(1s)-1-phenylethyl (4-chloro-3-{[(4s)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohex-1-en-1-yl]sulfanyl}phenyl)acetate
C[S](=O)(=O)CCNC(=O)C1=Cc2c(NCC1)ncnc2Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3	W32	4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-n-[2-(methylsulfonyl)ethyl]-8,9-dihydro-7h-pyrimido[4,5-b]azepine-6-carboxamide
Cc1cc(CCCCCOc2ccc(cc2Cl)C3=NCCO3)on1	W33	5-(5-(6-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole
COc1cccc(c1)[C@@H]2CCOC[C@@H]2N	W34	(3r,4s)-4-(3-methoxyphenyl)oxan-3-amine
Cc1cc(CCCCCOc2ccc(cc2)C3=NCCO3)on1	W35	5-(5-(4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl isoxazole
Cc1ccc(N[S](=O)(=O)CCN)cc1F	W36	2-amino-n-(3-fluoro-4-methylphenyl)ethane-1-sulfonamide
CN(CCCCCCOc1ccc2c(ccnc2c3ccc(Br)cc3)c1)CC=C	W37	n-(6-{[1-(4-bromophenyl)isoquinolin-6-yl]oxy}hexyl)-n-methylprop-2-en-1-amine
CC(C)c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cnc(N)c(OC(F)(F)F)c5	W38	5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-yl-imidazol-4-yl]-3-(trifluoromethyloxy)pyridin-2-amine
CC1(N)CCN(CC1)c2cccnc2NC(=O)c3nc(cnc3N)c4ncccc4C(F)(F)F	W39	(6m)-3-amino-n-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide
OC(=O)Cn1cc(Br)cn1	W3A	(4-bromo-1h-pyrazol-1-yl)acetic acid
COC(=O)CNc1ccc(OC(F)F)c(Cl)c1	W3B	methyl n-[3-chloro-4-(difluoromethoxy)phenyl]glycinate
Nc1ncc(cc1OC(F)(F)F)c2cn(c(n2)[C@@H](O)C(F)(F)F)C34CC(F)(C3)C4	W3C	(1r)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-tris(fluoranyl)ethanol
OC(=O)CN1C=CC(=CC1=O)Br	W3D	(4-bromo-2-oxopyridin-1(2h)-yl)acetic acid
C[C@@H](NC(=O)c1ccc2NC(=O)C(=C\c3[nH]c(C)c(NC(=O)[C@@H](O)c4occc4)c3C)/c2c1)c5ccc(F)cc5	W3F	(3z)-n-[(1r)-1-(4-fluorophenyl)ethyl]-3-[(4-{[(2s)-2-(furan-2-yl)-2-hydroxyacetyl]amino}-3,5-dimethyl-1h-pyrrol-2-yl)methylidene]-2-oxo-2,3-dihydro-1h-indole-5-carboxamide
O=C1NN=CC=C1	W3G	pyridazin-3(2h)-one
C[C@H](CC(O)=O)[S](=O)(=O)c1ccc(Cl)cc1	W3H	(3r)-3-(4-chlorobenzene-1-sulfonyl)butanoic acid
CC(C)[C@H](O)c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cnc(N)c(OC(F)(F)F)c5	W3I	(1s)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methyl-propan-1-ol
NC1=NCCCN1	W3J	1,4,5,6-tetrahydropyrimidin-2-amine
CN(C)c1ccc(cc1)c2[nH]c3ccc(C)cc3n2	W3K	n,n-dimethyl-4-(5-methyl-1h-benzimidazol-2-yl)aniline
N#Cc1[nH]cnc1	W3M	1h-imidazole-5-carbonitrile
C[C@H](N1C=C(C(=O)NC1=O)c2cccc3cn[nH]c23)c4cccc(c4)c5c[nH]cn5	W3N	1-[(1s)-1-[3-(1h-imidazol-4-yl)phenyl]ethyl]-5-(1h-indazol-7-yl)pyrimidine-2,4-dione
CC(C)(C)[Si](C)(C)OCCC[n+]1cccc(c1)C(N)=O	W3O	1-[3-[~{tert}-butyl(dimethyl)silyl]oxypropyl]pyridine-3-carboxamide
c1cnc2ncccc2c1	W3P	1,8-naphthyridine
COc1ccccc1CNC(N)=O	W3Q	n-[(2-methoxyphenyl)methyl]urea
C[C@H](N1C=C(C(=O)NC1=O)c2cccc3cn[nH]c23)c4ccccc4	W3R	5-(1h-indazol-7-yl)-1-[(1s)-1-phenylethyl]pyrimidine-2,4-dione
Nc1nnc2ccccn12	W3S	[1,2,4]triazolo[4,3-a]pyridin-3-amine
CC(=O)N1[C@H]2CC[C@@H]1CN(C2)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8ccc(F)c(C#C)c78	W3T	1-[(1~{s},5~{r})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{r},8~{s})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
OC(=O)c1cnn(Cc2ccccc2)c1	W3U	1-benzyl-1h-pyrazole-4-carboxylic acid
NC(=O)N1CCC(CC1)C(O)=O	W3V	1-carbamoylpiperidine-4-carboxylic acid
C[C@H](N1C=C(C(=O)NC1=O)c2cc(F)cc(F)c2)c3cccc(c3)c4[nH]cnc4	W3W	5-[3,5-bis(fluoranyl)phenyl]-1-[(1s)-1-[3-(1h-imidazol-5-yl)phenyl]ethyl]pyrimidine-2,4-dione
NC(=O)C1=CN(CCc2ccc(O)cc2)C=CC1	W3X	1-[2-(4-hydroxyphenyl)ethyl]-1,4-dihydropyridine-3-carboxamide
C[C@@H]1N(C(=O)NC1=O)c2ccc(Cl)cc2	W3Y	(5s)-1-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
CCOC(=O)[C@H]1CCCN(C1)[S](C)(=O)=O	W3Z	ethyl (3s)-1-(methanesulfonyl)piperidine-3-carboxylate
C[C@H](N1C=C(C(=O)NC1=O)c2cc(F)cc(F)c2)c3ccccc3	W40	5-[3,5-bis(fluoranyl)phenyl]-1-[(1s)-1-phenylethyl]pyrimidine-2,4-dione
Clc1ccc2nnnn2n1	W41	6-chlorotetrazolo[1,5-b]pyridazine
OCCOCOCc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1	W42	5-(5-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-(hydroxyethyl oxymethyleneoxymethyl) isoxazole
C[C@H]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)c(Cl)c2	W43	5-(7-(6-chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole
Cn1c2ccccc2c3C[C@@H]4C[C@@H]([C@@H](O)CN4)c13	W44	(2s,5r,6r)-7-methyl-2,3,4,5,6,7-hexahydro-1h-2,6-methanoazocino[5,4-b]indol-5-ol
SCC(=O)NCCCCCn1ccc2cc(Cl)c(Cl)cc12	W45	n-[5-(5,6-dichloro-1h-indol-1-yl)pentyl]-2-sulfanylacetamide
NC(=O)C1=CN(Cc2ccc(CO)cc2)C=CC1	W46	1-{[4-(hydroxymethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide
Cc1cc([nH]n1)c2cc(ccc2O[C@H]3C[C@@]3(CN)c4ccc(F)cc4F)C(F)(F)F	W47	1-{(1s,2s)-1-(2,4-difluorophenyl)-2-[2-(3-methyl-1h-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl}methanamine
O[C@H]([C@H](C[C@@H]1C=CNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3)[S](O)(=O)=O	W48	(1s,2s)-2-[(n-{[(3-chlorophenyl)methoxy]carbonyl}-3-cyclohexyl-l-alanyl)amino]-1-hydroxy-3-[(3r)-2-oxo-2,3-dihydro-1h-pyrrol-3-yl]propane-1-sulfonic acid
C[C@H](N1C=C(C(=O)NC1=O)c2cc(F)cc3c(n[nH]c23)C#C)c4ccccc4	W49	5-(3-ethynyl-5-fluoranyl-1h-indazol-7-yl)-1-[(1s)-1-phenylethyl]pyrimidine-2,4-dione
CN1CCN(CC1)c2ccc(cc2NC(=O)c3oc(C)cc3)C(F)(F)F	W4A	5-methyl-~{n}-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide
C[C@@H](O)c1ccc(cc1)c2ccccc2F	W4B	(1~{r})-1-[4-(2-fluorophenyl)phenyl]ethanol
CCN(CCO)C(=O)c1ccc(Cl)cc1Cl	W4C	2,4-dichloro-n-ethyl-n-(2-hydroxyethyl)benzamide
O=C1N(Cc2ccccc2)C=Nc3ccc(cc13)c4c[nH]nc4	W4D	3-benzyl-6-(1h-pyrazol-4-yl)quinazolin-4(3h)-one
COc1cc2CCN(C)[C@@H](Cc3ccc(Oc4ccccc4)cc3)c2cc1Oc5ccccc5	W4E	(1s)-6-methoxy-2-methyl-7-phenoxy-1-[(4-phenoxyphenyl)methyl]-3,4-dihydro-1h-isoquinoline
COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1O	W4F	2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol
O=C1N(Cc2ccccc2)C=Nc3cc(ccc13)c4c[nH]nc4	W4G	3-benzyl-7-(1h-pyrazol-4-yl)quinazolin-4(3h)-one
CC[C@H](NC(=O)c1ccccc1)C#N	W4H	n-[(1s)-1-cyanopropyl]benzamide
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCC\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CC	W4I	[(2~{s})-3-[(2~{r},3~{r},4~{s},5~{r},6~{r})-6-[[(2~{s},3~{r},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-[(6~{z},9~{z},12~{z},15~{z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (5~{z},8~{z},11~{z},14~{z},17~{z})-icosa-5,8,11,14,17-pentaenoate
NCC[C@@H](O)c1ccc(F)c(OCC2CCCCC2)c1	W4J	(1r)-3-amino-1-[3-(cyclohexylmethoxy)-4-fluorophenyl]propan-1-ol
CC[C@H](O[C@H](C)CO)c1ccc(cc1NCCO)c2ccccc2F	W4K	(2~{r})-2-[(1~{s})-1-[4-(2-fluorophenyl)-2-(2-hydroxyethylamino)phenyl]propoxy]propan-1-ol
CCNC(=O)CN(CC)Cc1ccc(Cl)nc1	W4L	n~2~-[(6-chloropyridin-3-yl)methyl]-n,n~2~-diethylglycinamide
CS[C@@H](Cn1nnc2cc(ccc12)C#Cc3ccc(CN4CCOCC4)cc3)N(O)CO	W4M	(hydroxy{(1s)-1-(methylsulfanyl)-2-[5-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)-1h-benzotriazol-1-yl]ethyl}amino)methanol
O[C@@H]1C[C@@](O)(C=C([C@@H](O)Cc2ccccc2)[C@H]1O)C(O)=O	W4N	(1r,4r,5r)-1,4,5-trihydroxy-3-[(1s)-1-hydroxy-2-phenyl]ethylcyclohex-2-ene-1-carboxylic acid
CC/C=C\C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCC\C=C/C/C=C\C\C=C/C/C=C\CC	W4O	[(2~{s})-3-[(2~{r},3~{r},4~{s},5~{r},6~{r})-6-[[(2~{s},3~{r},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-[(6~{z},9~{z},12~{z},15~{z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (6~{z},9~{z},12~{z},15~{z})-octadeca-6,9,12,15-tetraenoate
CS[C@@H](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C=O	W4P	n-hydroxy-n-[(1s)-2-{5-[(4-{[2-(hydroxymethyl)-1h-imidazol-1-yl]methyl}phenyl)ethynyl]-1h-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide
COc1cc(OC)c(Cl)c(c1)N2C(=CC(=O)C(=C2c3ccc(F)cc3)C)c4ccccc4	W4Q	1-(2-chloranyl-3,5-dimethoxy-phenyl)-2-(4-fluorophenyl)-3-methyl-6-phenyl-pyridin-4-one
COC(=O)CN(C)C(=O)Cc1c(Cl)cccc1Cl	W4R	methyl n-[(2,6-dichlorophenyl)acetyl]-n-methylglycinate
Cn1ccc2c(N)ncnc12	W4S	7-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-amine
N[C@@H](CC(O)=O)c1cccc(Br)c1	W4T	3-bromo-s-beta-phenylalanine
OC(=O)C1(CCCC1)c2ccc(Cl)cc2	W4U	1-(4-chlorophenyl)cyclopentane-1-carboxylic acid
Nc1n2ncnc2nc3CCCc13	W4V	6,7-dihydro-5h-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-amine
CC[C@H]1CCCCN1C(=O)CSCC#N	W4W	({2-[(2s)-2-ethylpiperidin-1-yl]-2-oxoethyl}sulfanyl)acetonitrile
OC(=O)C(=O)c1cn(c2ccc(O)c(O)c2)c3ccc(cc13)c4ccccc4	W4X	2-[1-[3,4-bis(oxidanyl)phenyl]-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid
CC(C)OCCN1C(=S)NC(=O)c2[nH]ccc12	W4Y	1-{2-[(propan-2-yl)oxy]ethyl}-2-sulfanylidene-1,2,3,5-tetrahydro-4h-pyrrolo[3,2-d]pyrimidin-4-one
CC(=O)NC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	W4Z	n-[[(2r,3s,4s,5r,6s)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl]ethanamide
O[C@H](COc1ccccc1Br)CN2CCCC2	W50	(2s)-1-(2-bromophenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
Nc1ncnc(N2CC3CCC2CC3)c1Cl	W51	6-[(1s,4s)-2-azabicyclo[2.2.2]octan-2-yl]-5-chloropyrimidin-4-amine
Oc1ccc(cc1)n2cc(C(=O)C(O)=O)c3cc(ccc23)c4ccccc4	W52	2-[1-(4-hydroxyphenyl)-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid
NCCCNC(=O)C(Cc1ccc2ccc(N)nc2n1)Cc3ccc4ccc(N)nc4n3	W53	3-(7-azanyl-1,8-naphthyridin-2-yl)-2-[(7-azanyl-1,8-naphthyridin-2-yl)methyl]-~{n}-(3-azanylpropyl)propanamide
Cc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1	W54	5-(5-(2,6-dichloro-4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl isoxazole
OC(=O)C1=Cc2ccccc2OC1	W55	2h-1-benzopyran-3-carboxylic acid
C[C@H]1COC(=N1)c2ccc(OCCCCCc3onc(C)c3)cc2	W56	5-(5-(4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole
COc1cc(Cn2cnc(N)c3ncnc23)on1	W57	3-[(3-methoxy-1,2-oxazol-5-yl)methyl]-3h-purin-6-amine
C1CC=C(CN1)c2ccc3CCc3c2	W58	5-(3-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,3,6-tetrahydropyridine
CC[C@H]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2	W59	5-(7-(5-hydro-4-ethyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole
Cc1scc(Cn2cnc(N)c3ncnc23)n1	W5A	3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3h-purin-6-amine
Oc1cccc(c1)c2ccccc2	W5B	3-phenylphenol
Cn1cnnc1SCC(=O)c2ccccc2	W5C	2-[(4-methyl-4h-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethan-1-one
C1CCOCCN(CC1)c2ncnc3[nH]ccc23	W5D	4-(1,4-oxazonan-4-yl)-7h-pyrrolo[2,3-d]pyrimidine
Oc1cccc(c1)c2ccc3n(cc(C(=O)C(O)=O)c3c2)c4ccc(O)c(O)c4	W5E	2-[1-[3,4-bis(oxidanyl)phenyl]-5-(3-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid
CN(CC[C@@H](Oc1ccc(cc1)c2ccccc2)c3ccc(F)cc3)CC(O)=O	W5F	alx5407
C1CN(CC2(C1)CC2)c3ncnc4[nH]ccc34	W5G	4-(5-azaspiro[2.5]octan-5-yl)-7h-pyrrolo[2,3-d]pyrimidine
Cn1cccc1CC(O)=O	W5H	(1-methyl-1h-pyrrol-2-yl)acetic acid
COC(=O)[C@H](N)Cc1ccc(O)c(O)c1	W5I	l-dopa methyl ester
CN(CCC(O)=O)c1ncnc2[nH]ccc12	W5J	n-methyl-n-7h-pyrrolo[2,3-d]pyrimidin-4-yl-beta-alanine
CC[C@@H](O[C@H](C)CO)c1ccc(cc1NCCO)c2ccccc2F	W5K	(2~{r})-2-[(1~{r})-1-[4-(2-fluorophenyl)-2-(2-hydroxyethylamino)phenyl]propoxy]propan-1-ol
Cc1cc(OC[C@H](O)CN)ccc1Cl	W5L	(2r)-1-amino-3-(4-chloro-3-methylphenoxy)propan-2-ol
Cn1cnc2c(N)nc(N)nc12	W5M	9-methyl-9h-purine-2,6-diamine
CO[C@@H]1[C@@H](CC[C@@](C)(O)[C@H]1[C@@]2(C)O[C@H]2CC=C(C)C)OC(=O)N[C@H]3CC[C@H](N)CC3	W5N	[(1~{r},2~{s},3~{s},4~{r})-2-methoxy-4-methyl-3-[(2~{r},3~{s})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-oxidanyl-cyclohexyl] ~{n}-(4-azanylcyclohexyl)carbamate
FC(F)(F)c1cccc(C(=O)N[C@@H]([C@H]2CCCCN2)c3ccccc3)c1Cl	W5O	ssr504734
F[C@@H]1CCCN(C1)c2ncnc3[nH]ccc23	W5P	4-[(3r)-3-fluoropiperidin-1-yl]-7h-pyrrolo[2,3-d]pyrimidine
CCNC(=O)CN[C@@H](C)c1ccc(F)cc1F	W5Q	n~2~-[(1s)-1-(2,4-difluorophenyl)ethyl]-n-ethylglycinamide
COC(=O)C1=C(CCN(C)C)N(C)C(=C(C1c2ccc(cc2)C(F)(F)F)C(=O)OC)CCN(C)C	W5R	dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4~{h}-pyridine-3,5-dicarboxylate
Cc1n(Cc2occc2)c3ncnc(N)c3c1C	W5S	7-[(furan-2-yl)methyl]-5,6-dimethyl-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(Cl)cc2	W5T	~{n}-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamide
CN(C)CCNC(=O)c1ccc(F)cc1	W5U	n-[2-(dimethylamino)ethyl]-4-fluorobenzamide
COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3c(F)cccc3F)ccn1	W5V	2-(2,6-difluorophenyl)-5-hydroxy-n-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
CO[C@@]1(C)[C@H](O)C(=O)C(=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@H]12)C	W5W	(1s,2s,11as)-1-methoxy-1,4,7,10-tetramethyl-2,9-bis(oxidanyl)-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione
CN1C[C@@H]2[C@H](C1)C2CN(Cc3ccc(F)c(Cl)c3)C(=O)c4cn(C)cn4	W5X	pf-3463275
N[C@@H](Cc1ccccc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	W5Y	5'-o-(l-phenylalanylsulfamoyl)adenosine
Fc1cccc(c1)C(=O)NCCn2ccnc2	W5Z	3-fluoro-n-[2-(1h-imidazol-1-yl)ethyl]benzamide
FC(F)(F)c1cc(N2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)c5ccccc5n1	W61	1,3-thiazolidin-3-yl[(2s,4s)-4-{4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl}pyrrolidin-2-yl]methanone
c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45	W62	benzo[a]pyrene
C[C@H](SCCO)C(=O)Nc1cccc(Cl)c1	W63	(2s)-n-(3-chlorophenyl)-2-[(2-hydroxyethyl)sulfanyl]propanamide
CN1CCN(CC1)c2cncc(CCc3cc(C)cc(N)n3)c2	W64	4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl)ethyl)pyridin-2-amine
FC(F)C(=O)c1ccccc1	W65	2,2-bis(fluoranyl)-1-phenyl-ethanone
CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1	W66	4-methyl-6-(2-(5-(3-(methylamino)propyl)pyridin-3-yl)ethyl)pyridin-2-amine
CN(C)CCCc1cncc(CCc2cc(C)cc(N)n2)c1	W67	6-(2-(5-(3-(dimethylamino)propyl)pyridin-3-yl)ethyl)-4-methylpyridin-2-amine
CNCCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1	W68	6-(2-{3-fluoro-5-[3-(methylamino)propyl]phenyl}ethyl)-4-methylpyridin-2-amine
CN(C)CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1	W69	6-(2-{3-[3-(dimethylamino)propyl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine
OC(=O)c1[nH]c2cccc(Cl)c2c1	W6A	4-chloro-1h-indole-2-carboxylic acid
OC(=O)c1cc(F)ccc1Nc2cccc(Cl)c2c3ccccc3	W6B	2-[(3-chloranyl-2-phenyl-phenyl)amino]-5-fluoranyl-benzoic acid
COC[C@H](C)NC(=O)C1=NN(C)C(=O)CC1	W6C	n-[(2s)-1-methoxypropan-2-yl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
NC(=O)c1cccc2[nH]ccc12	W6D	1h-indole-4-carboxamide
Nc1ncc2ccc(cc2n1)c3[nH]nnc3	W6E	7-(1~{h}-1,2,3-triazol-5-yl)quinazolin-2-amine
CN1C=CC(=C\c2sc3ccccc3[n+]2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)/c6ccc(C)cc16	W6F	2-[(e)-(1,7-dimethylquinolin-4(1h)-ylidene)methyl]-3-{2,16-dioxo-20-[(3ar,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium
O=[S](=O)(Nc1scnn1)c2ccccc2	W6G	n-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
COC(=O)CN(C)C(=O)/C=C/c1cscc1	W6H	methyl n-methyl-n-[(2e)-3-(thiophen-3-yl)prop-2-enoyl]glycinate
C1CNCCN(C1)c2ccccn2	W6J	1-(pyridin-2-yl)-1,4-diazepane
Cc1cccc(Nc2cccc(Cl)c2c3ccccc3)c1C(O)=O	W6K	2-[(3-chloranyl-2-phenyl-phenyl)amino]-6-methyl-benzoic acid
N[C@H](CC#N)c1ccccc1	W6L	(3r)-3-amino-3-phenylpropanenitrile
Cc1noc(CNC(=O)c2cccc(c2)C(O)=O)n1	W6M	3-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}benzoic acid
Cc1ccc(cc1)[S](=O)(=O)N2C[C@H]3CC(C[C@H]3C2)C(=O)NCc4ccc(Cl)cc4Cl	W6O	(3~{a}~{r},6~{a}~{s})-~{n}-[(2,4-dichlorophenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,3~{a},4,5,6,6~{a}-hexahydro-1~{h}-cyclopenta[c]pyrrole-5-carboxamide
O=C1Cc2ccccc2N1	W6P	1,3-dihydro-2h-indol-2-one
C[C@H](N)[C@@H](O)C(=O)NCc1cc(C)ccc1C	W6Q	(2~{r},3~{s})-3-azanyl-~{n}-[(2,5-dimethylphenyl)methyl]-2-oxidanyl-butanamide
CCCC(=O)NCc1sccc1	W6R	n-[(thiophen-2-yl)methyl]butanamide
C1CC(CCN1)c2cc[nH]n2	W6S	4-(1h-pyrazol-3-yl)piperidine
Nc1ncc2ccccc2n1	W6T	quinazolin-2-amine
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCCCN4CCN(CC4)c5ccc(Nc6ncc7C(=O)N(CC=C)N(c8cccc(n8)C(C)(C)O)c7n6)cc5)C(C)(C)C)cc2	W6U	(2s,4r)-1-[(2s)-3,3-dimethyl-2-[3-[4-[4-[4-[[3-oxidanylidene-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]-2-prop-2-enyl-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]propanoylamino]butanoyl]-n-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
O=C(Nc1sccn1)c2ccccc2	W6V	n-(1,3-thiazol-2-yl)benzamide
CN(CCC(N)=O)Cc1ccccc1Br	W6W	n~3~-[(2-bromophenyl)methyl]-n~3~-methyl-beta-alaninamide
CC(=O)C(F)(F)F	W6X	1,1,1-tris(fluoranyl)propan-2-one
OC(=O)C1=C(CCc2ccc3c(cccc3C(O)=O)c2)C(=O)NC(=O)N1	W6Y	5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
CC(O)(O)C(F)(F)F	W6Z	1,1,1-tris(fluoranyl)propane-2,2-diol
OC(=O)C1=C(CCc2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)N1	W70	2,6-dioxo-5-[2-(4-phenoxyphenyl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Cc1cc(CCCCCCCOc2ccc(cc2)C3=NCCO3)on1	W71	5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole
OC[C@@H]1[C@@H](O)[C@H](O)CN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O	W72	6-deoxy-6-[(2r,3r,4r)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-l-gulonic acid
OC(=O)C1=C(CCc2cc3ccccc3c4ccccc24)C(=O)NC(=O)N1	W73	2,6-dioxo-5-[2-(phenanthren-9-yl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OC(=O)C1=C(CCc2ccc(OC(F)(F)F)cc2)C(=O)NC(=O)N1	W74	2,6-dioxo-5-{2-[4-(trifluoromethoxy)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
COc1cc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc(OC)c1	W75	5-[2-(3,5-dimethoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
COc1cccc(CCC2=C(NC(=O)NC2=O)C(O)=O)c1	W76	5-[2-(3-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Clc1ccc(c(Cl)c1)C(=O)Nc2cccnc2	W77	2,4-dichloro-n-(pyridin-3-yl)benzamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](S)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P@](S)(=O)O[C@H]4[C@H]3F)O[C@H]5n6cnc7C(=O)NN=Cc67	W78	3-[(1~{r},3~{r},6~{r},8~{r},9~{r},10~{r},12~{r},15~{r},17~{r},18~{r})-8-(6-aminopurin-9-yl)-9-fluoranyl-18-oxidanyl-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-6~{h}-imidazo[4,5-d]pyridazin-7-one
CNCc1cccc(c1)c2cncc(CCc3cc(C)cc(N)n3)c2	W79	4-methyl-6-[2-(5-{3-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine
OC(=O)C1=C(CCc2ccc(cc2)c3ccccc3)C(=O)NC(=O)N1	W7A	2,6-dioxo-5-[2-(4-phenylphenyl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OC(=O)C1=C(CCc2cccc3ccccc23)C(=O)NC(=O)N1	W7B	5-[2-(naphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
COc1cccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc12	W7C	5-[2-(5-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
COc1cccc2ccc(CCC3=C(NC(=O)NC3=O)C(O)=O)cc12	W7D	5-[2-(8-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Cc1sc2cc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1	W7E	2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid
COc1ccc2cccc(CCC3=C(NC(=O)NC3=O)C(O)=O)c2c1	W7F	5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
COc1ccccc1CCC2=C(NC(=O)NC2=O)C(O)=O	W7G	5-[2-(2-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OC(=O)C1=C(CCc2ccc3ccccc3c2)C(=O)NC(=O)N1	W7H	5-[2-(naphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
COc1cc2ccccc2cc1CCC3=C(NC(=O)NC3=O)C(O)=O	W7I	5-[2-(3-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OC(=O)C1=C(CCc2ccc3cc(ccc3c2)C(O)=O)C(=O)NC(=O)N1	W7J	5-[2-(6-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
COc1ccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)c(OC)cc2c1	W7K	5-[2-(3,6-dimethoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
COc1ccc2c(CCC3=C(NC(=O)NC3=O)C(O)=O)cccc2c1	W7L	5-[2-(6-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
COC(=O)c1ccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc2c1	W7M	5-{2-[6-(methoxycarbonyl)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OCCNC(=O)c1ccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc2c1	W7N	5-(2-{6-[(2-hydroxyethyl)carbamoyl]naphthalen-2-yl}ethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OC(=O)C1=C(CCc2cccc(c2)C(O)=O)C(=O)NC(=O)N1	W7O	5-[2-(3-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OC(=O)C1=C(CCc2ccc(cc2)C(O)=O)C(=O)NC(=O)N1	W7P	5-[2-(4-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
CC(C)(C)OC(=O)N1CCc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc12	W7Q	5-{2-[1-(tert-butoxycarbonyl)-2,3-dihydro-1h-indol-5-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
C[C@H]1CN(CCO1)Cc2ccccc2C(=O)N[C@H]3N=C(c4ccccc4)c5ccncc5NC3=O	W7R	2-[[(2~{s})-2-methylmorpholin-4-yl]methyl]-~{n}-[(3~{s})-2-oxidanylidene-5-phenyl-1,3-dihydropyrido[3,4-e][1,4]diazepin-3-yl]benzamide
O=C(NCc1ccccc1)c2cnccn2	W7S	n-benzylpyrazine-2-carboxamide
NCCNC(=O)CC1CCCCC1	W7T	n-(2-aminoethyl)-2-cyclohexylacetamide
Cn1nc(CSc2ccc(Cl)cc2)cc1O	W7U	3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-1h-pyrazol-5-ol
CN(C(=O)[C@@]12CCC[C@@H]1C2)c3c[nH]nc3	W7V	(1r,5r)-n-methyl-n-(1h-pyrazol-4-yl)bicyclo[3.1.0]hexane-1-carboxamide
CC[C@H](C)Nc1cc(Nc2ccnc(n2)c3cnn(c3)[S](=O)(=O)C4CC4)ncc1C(=O)NCCC(F)F	W7W	~{n}-[3,3-bis(fluoranyl)propyl]-4-[[(2~{s})-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyridine-3-carboxamide
Cc1cccc(n1)N2CCCNCC2	W7X	1-(6-methylpyridin-2-yl)-1,4-diazepane
C1CC(C1)[C@H]2CCCN2c3ncnc4[nH]ccc34	W7Y	4-[(2r)-2-cyclobutylpyrrolidin-1-yl]-7h-pyrrolo[2,3-d]pyrimidine
Cc1c(Cl)cccc1OCC2=CC(=O)n3nc(nc3N2)c4ccccc4	W7Z	(8s)-5-[(3-chloro-2-methylphenoxy)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4h)-one
CNCc1ccc(cc1)c2cncc(CCc3cc(C)cc(N)n3)c2	W80	4-methyl-6-[2-(5-{4-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine
CCO[C@@H]1C=CC=C([C@H]1[NH3+])C([O-])=O	W81	(5r,6r)-6-azaniumyl-5-ethoxycyclohexa-1,3-diene-1-carboxylate
CNCc1cccc(c1)c2cc(F)cc(CCc3cc(C)cc(N)n3)c2	W82	6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine
COCOc1ccc2ccc(CCC3=C(NC(=O)NC3=O)C(O)=O)cc2c1	W83	5-{2-[7-(methoxymethoxy)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
C[C@H]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2	W84	5-(7-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole
COC(=O)c1cccc(CCC2=C(NC(=O)NC2=O)C(O)=O)c1	W85	5-{2-[3-(methoxycarbonyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
COC(=O)c1ccc(CCCCC2=C(NC(=O)NC2=O)C(O)=O)cc1	W86	5-{4-[4-(methoxycarbonyl)phenyl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
COC(=O)c1cccc2cc(CCCCC3=C(NC(=O)NC3=O)C(O)=O)ccc12	W87	5-{4-[5-(methoxycarbonyl)naphthalen-2-yl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OC(=O)C1=C(CCCCc2ccc3cc(ccc3c2)C(O)=O)C(=O)NC(=O)N1	W88	5-[4-(6-carboxynaphthalen-2-yl)butyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
O=C1Nc2ccccc2C(=N[C@@H]1NC(=O)c3ccccc3CN4CCOCC4)c5ccccc5	W89	2-(morpholin-4-ylmethyl)-~{n}-[(3~{s})-2-oxidanylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
C[C@H](SCC(O)=O)C(=O)N1CCNC1=O	W8A	{[(2s)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl}acetic acid
ClC1=C(C=NNC1=O)N2CCOCC2	W8B	4-chloro-5-(morpholin-4-yl)pyridazin-3(2h)-one
Sc1nnc(OCc2ccccc2)n1CC=C	W8C	5-(benzyloxy)-4-(prop-2-en-1-yl)-4h-1,2,4-triazole-3-thiol
Nc1ncn(C[C@H]2CCCO2)c3ncnc13	W8D	3-{[(2r)-oxolan-2-yl]methyl}-3h-purin-6-amine
CCOc1cc(ccc1OC)[C@H]2Oc3c(OCC)cc(CCCO)cc3[C@@H]2CO	W8E	3-[(2~{s},3~{r})-7-ethoxy-2-(3-ethoxy-4-methoxy-phenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol
COc1cc(CN)ccc1C	W8F	1-(3-methoxy-4-methylphenyl)methanamine
Nc1nc2[nH]ccc2c(n1)N3CCSCC3	W8G	4-thiomorpholino-7h-pyrrolo[2,3-d]pyrimidin-2-amine
Cc1ccc(S[C@@H](CCCCSc2ccc(Cl)cc2)C(O)=O)cc1	W8H	(2s)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid
CC1(N)CCN(CC1)c2cnc3nc(Sc4cccc(Cl)c4Cl)ccc3n2	W8I	1-{6-[(2,3-dichlorophenyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-4-methylpiperidin-4-amine
Nc1ncn(CCC[C@H]2CCOC2)c3ncnc13	W8J	3-{3-[(3s)-oxolan-3-yl]propyl}-3h-purin-6-amine
CC(=O)NCc1cccc(Br)c1	W8K	n-[(3-bromophenyl)methyl]acetamide
Cc1cccc2C(=O)NC(=Cc12)c3ccc(Cl)cc3	W8L	3-(4-chlorophenyl)-5-methylisoquinolin-1(2h)-one
COCC(=O)Oc1c(CC=C)cccc1c2[nH]c(c3ccccc3Cl)c(n2)c4ccccc4Cl	W8M	2-[4,5-bis(2-chlorophenyl)-1h-imidazol-2-yl]-6-(prop-2-en-1-yl)phenyl methoxyacetate
Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(O)=O	W8N	5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid
COc1ccc(cc1OC)[C@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO	W8O	3-[(2~{s},3~{r})-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol
CS[C@H](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C=O	W8P	n-hydroxy-n-[(1r)-2-{5-[(4-{[2-(hydroxymethyl)-1h-imidazol-1-yl]methyl}phenyl)ethynyl]-1h-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide
C[C@@H]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2	W8R	5-(7-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole
COc1cccc(c1)c2cc(Nc3cc(O)cc(O)c3C(=O)N4Cc5ccccc5C4)n(C)n2	W8S	(1,3-dihydro-2h-isoindol-2-yl)(2,4-dihydroxy-6-{[3-(3-methoxyphenyl)-1-methyl-1h-pyrazol-5-yl]amino}phenyl)methanone
OC(=O)[C@H]1CCN([C@H]1COc2ccccc2)c3ccccc3	W8T	(2r,3s)-2-(phenoxymethyl)-1-phenylpyrrolidine-3-carboxylic acid
Clc1ncccc1Cc2nnc3cc(ccn23)c4ccnc(NC5CCOCC5)n4	W8U	(4m)-4-{(4s)-3-[(2-chloropyridin-3-yl)methyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-n-(oxan-4-yl)pyrimidin-2-amine
Cn1nc(cc1Nc2cc(O)cc(O)c2C(=O)N3Cc4ccccc4C3)c5ccccc5C	W8V	(1,3-dihydro-2h-isoindol-2-yl)(2,4-dihydroxy-6-{[1-methyl-3-(2-methylphenyl)-1h-pyrazol-5-yl]amino}phenyl)methanone
CN1C=C(Br)C(=O)NC1=O	W8W	5-bromo-1-methylpyrimidine-2,4(1h,3h)-dione
OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(Br)cc2	W8X	{2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
Cn1nc(cc1Nc2cc(O)cc(O)c2C(=O)N3Cc4cccnc4C3)c5ccccc5	W8Y	(5,7-dihydro-6h-pyrrolo[3,4-b]pyridin-6-yl){2,4-dihydroxy-6-[(1-methyl-3-phenyl-1h-pyrazol-5-yl)amino]phenyl}methanone
COCOc1cc2ccccc2cc1CCC3=C(NC(=O)NC3=O)C(O)=O	W8Z	5-{2-[3-(methoxymethoxy)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
CC(C)(CC(O)=O)CC(=O)Nc1cc(Cl)cc(Cl)c1	W90	5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid
Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1	W91	5-(3-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3-methyl isoxazole
N[C@]1(CO[C@H]2[C@@H]([C@@H]12)C(O)=O)C(O)=O	W92	(1r,4r,5s,6r)-4-azanyl-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
COc1cccc(c1)[C@@H](N)CO	W93	(2r)-2-amino-2-(3-methoxyphenyl)ethan-1-ol
FC(F)(F)c1cc([C@H]2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)n(n1)c5ccccc5	W94	[(2s,4s)-4-{4-[1-phenyl-3-(trifluoromethyl)-1h-pyrazol-5-yl]piperidin-1-yl}pyrrolidin-2-yl](1,3-thiazolidin-3-yl)methanone
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]2C[C@@H]2C(O)=O	W95	(1s,2s)-2-({[(1r,2s,5r)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)cyclopropane-1-carboxylic acid
N(c1ccncc1)c2cncc3ccccc23	W96	n-pyridin-4-ylisoquinolin-4-amine
CCC(CC)n1c(O)nc2ncc(nc12)C#C	W97	6-ethynyl-1-(pentan-3-yl)-1h-imidazo[4,5-b]pyrazin-2-ol
C[S](=O)(=O)N(Cc1sccc1)C2CC2	W98	n-cyclopropyl-n-[(thiophen-2-yl)methyl]methanesulfonamide
C[C@@H]1C[C@H](C)CN(C1)C(=O)c2csc(Nc3ccc4OCOc4c3)n2	W99	[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-[(3r,5s)-3,5-dimethylpiperidin-1-yl]methanone
CCCC(CCC)COc1cc(ccc1F)[C@H](O)CCN	W9A	(1r)-3-amino-1-{4-fluoro-3-[(2-propylpentyl)oxy]phenyl}propan-1-ol
CC(C)(C)c1cc(c(O)c(c1)[C@@](O)(C(O)=O)C(F)(F)F)C(C)(C)C	W9B	(2r)-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
CO[C@@H]1[C@@H](C)O[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]5(C[C@@H]2C[C@@H](C(C)C)[C@@]35C([O-])=O)C=O)[C@@H](O)[C@@H]1O	W9C	(1s,3s,3ar,4s,4ar,7r,7ar,8as)-8a-{[(6-deoxy-4-o-methyl-alpha-d-altropyranosyl)oxy]methyl}-4-formyl-7-methyl-3-(propan-2-yl)decahydro-1,4-methano-s-indacene-3a(1h)-carboxylate
CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[C@H](CO)c4ccccc4)n3)c5ocnn5)cc12	W9D	5-{[4-{[(1s)-2-hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino}-3,3-dimethyl-2-benzofuran-1(3h)-one
ONC(=N)c1ccc(cc1)C(F)(F)F	W9E	n-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide
CC1(C(=O)NC(=S)NC1=O)c2ccc(Cl)c(Cl)c2	W9F	5-(3,4-dichlorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
COCCCCCCCCCN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O	W9G	(1s,2s,3r,4s,5s)-1-(hydroxymethyl)-5-[(9-methoxynonyl)amino]cyclohexane-1,2,3,4-tetrol
OC(=O)c1sc(Cc2ccccc2)nc1c3ccccc3	W9H	2-benzyl-4-phenyl-1,3-thiazole-5-carboxylic acid
NNc1ccc(Br)cn1	W9I	5-bromo-2-hydrazinylpyridine
CSCC[C@H](NC(N)=O)C(O)=O	W9J	n-carbamoyl-l-methionine
Oc1ccc(cc1)C2=C[C@@]3(CCS2)SC(=O)NC3=O	W9K	(5r)-7-(4-hydroxyphenyl)-1,8-dithia-3-azaspiro[4.5]dec-6-ene-2,4-dione
CCNC(=O)Nc1cccc2ccccc12	W9L	1-ethyl-3-naphthalen-1-ylurea
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1	W9M	3-(3,4-dichlorophenyl)-1,1-dimethyl-urea
CCC(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)n3nc(c4ccc(Oc5ccc6n(C)cnc6c5)c(C)c4)c7c(C)ncnc37	W9N	1-{(1r,3r,5s)-3-[(3m)-4-methyl-3-{3-methyl-4-[(1-methyl-1h-benzimidazol-5-yl)oxy]phenyl}-1h-pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl}propan-1-one
CNC[C@H]1CCCC[C@H]1CN2CNCN2	W9O	n-methyl-1-{(1s,2r)-2-[(1,2,4-triazolidin-1-yl)methyl]cyclohexyl}methanamine
OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3cnnn3)[C@H](O)[C@@H](O)[C@@H]1O	W9P	(1~{s},2~{s},3~{r},4~{s},5~{s})-1-(hydroxymethyl)-5-[6-[[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-4-(1,2,3,4-tetrazol-1-yl)phenyl]amino]hexylamino]cyclohexane-1,2,3,4-tetrol
C[C@H]1[C@H]2C[C@@H]([C@@H]1C(O)=O)[C@H]3[C@@H]2ON=C3c4ccc(Cl)cc4	W9Q	(3ar,4r,5r,6s,7r,7ar)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole-5-carboxylic acid
OC(=O)[C@@H]1CCCC[C@@H]1C(=O)Nc2cc(Cl)cc(Cl)c2	W9R	(1r,2s)-2-[[3,5-bis(chloranyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O	W9S	(1s,2s,3r,4s,5s)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	W9T	4-o-beta-d-galactopyranosyl-beta-d-fructofuranose
ONC1CCN(CC1)C(=O)C2CCCCC2	W9U	cyclohexyl[4-(hydroxyamino)piperidin-1-yl]methanone
OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3nccn3)[C@H](O)[C@@H](O)[C@@H]1O	W9V	(1s,2s,3r,4s,5s)-1-(hydroxymethyl)-5-{[(5z)-6-{[2-nitro-4-(2h-1,2,3-triazol-2-yl)phenyl]amino}hex-5-en-1-yl]amino}cyclohexane-1,2,3,4-tetrol
OC(=O)C1=C(CCC1)C(=O)Nc2sccc2c3ccccc3	W9W	2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopent-1-ene-1-carboxylic acid
Cc1ccc(O)c(C)c1n2c(N)c(C(=O)N3CCn4nccc4C3)c5nc(C)c(C)nc25	W9X	[6-azanyl-5-(2,6-dimethyl-3-oxidanyl-phenyl)-2,3-dimethyl-pyrrolo[2,3-b]pyrazin-7-yl]-(6,7-dihydro-4~{h}-pyrazolo[1,5-a]pyrazin-5-yl)methanone
OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3ccnn3)[C@H](O)[C@@H](O)[C@@H]1O	W9Y	(1s,2s,3r,4s,5s)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(1h-1,2,3-triazol-1-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol
C[C@@H](c1ccc2ncccc2c1)c3nnc4ccc(nn34)c5cnn(C)c5	W9Z	6-{(1s)-1-[6-(1-methyl-1h-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}quinoline
N[C@H](Cc1[nH]ccn1)c2ccccc2	WA0	(1r)-2-(1h-imidazol-2-yl)-1-phenylethan-1-amine
O=C(Nc1snnc1)Nc2ccccc2	WA1	1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea
C[C@@H](CO)CCNc1ncnc2nc[nH]c12	WA2	(2r)-2-methyl-4-(7h-purin-6-ylamino)butan-1-ol
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CSCc3cn(C[C@H]4O[C@H](O[C@H]5O[C@H](Cn6cc(CSC[C@H]7O[C@@H](S[C@@H]8O[C@@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@@H](O)[C@@H]7O)nn6)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)nn3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	WA3	(2s,3r,4s,5r,6s)-2-(hydroxymethyl)-6-{[(2s,3r,4s,5s,6s)-3,4,5-trihydroxy-6-({[(1-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({4-[({[(2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]sulfanyl}tetrahydro-2h-pyran-2-yl]methyl}sulfanyl)methyl]-1h-1,2,3-triazol-1-yl}methyl)tetrahydro-2h-pyran-2-yl]oxy}tetrahydro-2h-pyran-2-yl]methyl}-1h-1,2,3-triazol-4-yl)methyl]sulfanyl}methyl)tetrahydro-2h-pyran-2-yl]sulfanyl}tetrahydro-2h-pyran-3,4,5-triol
Oc1c(SC(F)(F)F)cc(SC(F)(F)F)c2cccnc12	WA4	5,7-bis[(trifluoromethyl)sulfanyl]quinolin-8-ol
ON1C(=O)[C@@H](C(=O)NCc2ccc(F)cc2F)C(=N)c3cccnc13	WA5	4-azanylidene-n-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide
N[C@](C1CC1)(C(O)=O)c2ccc(cc2)[P](O)(O)=O	WA6	(2s)-2-azanyl-2-cyclopropyl-2-(4-phosphonophenyl)ethanoic acid
OC[C@@]1(O)C[C@H](NCCCCNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O	WA7	(1s,2s,3r,4s,5s)-1-(hydroxymethyl)-5-[(4-{[2-nitro-4-(triazan-1-yl)phenyl]amino}butyl)amino]cyclohexane-1,2,3,4-tetrol
C=CCN(CC=C)C(=O)CN1C=CC=CC1=O	WA8	2-(2-oxopyridin-1(2h)-yl)-n,n-di(prop-2-en-1-yl)acetamide
CO[C@@H](C(O)=O)c1cccc(OCc2ccccc2Cl)c1OCc3ccccc3Cl	WA9	(2r)-{2,3-bis[(2-chlorophenyl)methoxy]phenyl}(methoxy)acetic acid
CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(O)=O)[C@H]2CC1	WAA	(2s)-2-[[(1r,4ar,4br,10ar)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1h-indol-3-yl)propanoic acid
C[C@@H]1OCC2(CCN(CC2)c3cnc4nc(Sc5ccnc(N)c5Cl)ccc4n3)[C@@H]1N	WAB	(3s,4s)-8-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CC(C)[S](=O)(=O)NCCCn1c2ccccc2c3C(=O)CN4CCCC[C@H]4c13	WAC	n-{3-[(12bs)-7-oxo-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12(2h)-yl]propyl}propane-2-sulfonamide
CCCCCCCC[C@@H](O)CCCCCCCCC(O)=O	WAD	(10r)-10-hydroxyoctadecanoic acid
Cc1cccc(C)c1N[S](C)(=O)=O	WAE	n-(2,6-dimethylphenyl)methanesulfonamide
ON1C(=S)C=CC=C1C(O)=O	WAF	1-hydroxy-6-sulfanylidene-1,6-dihydropyridine-2-carboxylic acid
N[C@@](C[C@H]1c2ccccc2Oc3ccccc13)([C@@H]4C[C@@H]4C(O)=O)C(O)=O	WAG	(1s,2r)-2-[(2s)-2-azanyl-1-oxidanyl-1-oxidanylidene-3-(9h-xanthen-9-yl)propan-2-yl]cyclopropane-1-carboxylic acid
CCN[S](=O)(=O)Cc1ccc(F)cc1	WAH	n-ethyl-1-(4-fluorophenyl)methanesulfonamide
Cc1ccc(Nc2nccc(n2)c3ccnc(c3)N4CCN(CCN)CC4)cc1Cl	WAI	4-{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl}-n-(3-chloro-4-methylphenyl)pyrimidin-2-amine
O=C\1NC(=NC\1=C\c2ccc3ncsc3c2)NC45CC6CC(CC(C6)C4)C5	WAK	(4~{z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{h}-imidazol-5-one
CC[C@H](C)Cc1nnc2cc(ccn12)c3ccnc(Nc4ccnn4C)n3	WAL	(4m)-4-{(4r)-3-[(2s)-2-methylbutyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-n-(1-methyl-1h-pyrazol-5-yl)pyrimidin-2-amine
COc1cc(ccc1O)\C=C\c2cc(C(N)=O)c3ccccc3[n+]2C	WAM	2-[(~{e})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinoline-4-carboxamide
CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(sc3OCC)[S](N)(=O)=O	WAN	5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1h-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide
CN1C=NN(Cc2ccc(F)c(Cl)c2)C1=O	WAO	2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-2,4-dihydro-3h-1,2,4-triazol-3-one
N#Cc1cnn2c(NC3CC3)cc(Nc4cccc(c4)n5cnnc5)nc12	WAP	7-(cyclopropylamino)-5-[[3-(1,2,4-triazol-4-yl)phenyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)CCCCCC(O)=O)[C@@H](O)[C@H]3O	WAQ	pimeloyl-amp
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	WAR	~{n}-[(2~{s},3~{s},4~{r})-1,3,4-tris(oxidanyl)octadecan-2-yl]heptacosanamide
NNNc1ccc(NCCOC(=O)NCCN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)c(c1)[N+]([O-])=O	WAS	2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethyl (2-{[(1s,2s,3r,4s,5s)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]amino}ethyl)carbamate
N#Cc1cnn2c(NC3CC3)cc(Nc4ccnc(c4)n5cnnc5)nc12	WAU	7-(cyclopropylamino)-5-[[2-(1,2,4-triazol-4-yl)pyridin-4-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
NNNc1ccc(NCCOCCN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)c(c1)[N+]([O-])=O	WAV	(1s,2s,3r,4s,5s)-1-(hydroxymethyl)-5-{[2-(2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethoxy)ethyl]amino}cyclohexane-1,2,3,4-tetrol
Fc1nccnc1N2Cc3ccccc3C[C@H]2CNC(=O)c4cccc5[nH]ncc45	WAW	n-{[(3s)-2-(3-fluoropyrazin-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1h-indazole-4-carboxamide
Nc1cccc(c1)C(=O)N2CCOCC2	WAX	(3-aminophenyl)(morpholin-4-yl)methanone
COc1ccc(cc1)[S](=O)(=O)N(Cc2cccnc2)c3c(C)cccc3C(=O)NO	WAY	n-hydroxy-2-[(4-methoxy-benzenesulfonyl)-pyridin-3-ylmethyl-amino]-3-methyl-benzamide
COC[C@@H](CC(C)C)NC1=NC(=C\c2ccc3ncsc3c2)/C(=O)N1	WAZ	(4~{z})-4-(1,3-benzothiazol-6-ylmethylidene)-2-[[(2~{r})-1-methoxy-4-methyl-pentan-2-yl]amino]-1~{h}-imidazol-5-one
CNC(=O)C[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](N)Cc3ccccc3C#N	WB0	2-cyano-d-phenylalanyl-2,4-dichloro-n-[(2s)-1-(4-fluorophenyl)-4-(methylamino)-4-oxobutan-2-yl]-d-phenylalaninamide
Cc1ccc2c([nH]cc2C(O)=O)c1	WB1	6-methyl-1h-indole-3-carboxylic acid
COc1cc(ccc1OC(=O)c2sccc2)[C@@H]3[C@](NC(=O)c4ccc(NC(=O)C(C)C)cc4)([C@H](c5ccc(OC(=O)c6sccc6)c(OC)c5)[C@@]3(NC(=O)c7ccc(NC(=O)C(C)C)cc7)C(O)=O)C(O)=O	WB2	2,4-bis(3-methoxy-4-thiophen-2-ylcarbonyloxy-phenyl)-1,3-bis[[4-(2-methylpropanoylamino)phenyl]carbonylamino]cyclobutane-1,3-dicarboxylic acid
Cc1cc(\C=C\C#N)cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](C)(=O)=O)nc5ncccc25	WB3	(2e)-3-[4-({2-[(1-{[4-(methanesulfonyl)phenyl]methyl}piperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl}oxy)-3,5-dimethylphenyl]prop-2-enenitrile
CSc1ccccc1C(=O)NCCCC[C@H](NC(=O)c2scnc2)c3[nH]c(cn3)c4ccc5ccccc5c4	WB4	n-{(1s)-5-{[2-(methylsulfanyl)benzene-1-carbonyl]amino}-1-[5-(naphthalen-2-yl)-1h-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide
CNC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](N)Cc3ccccc3C#N	WB5	2-cyano-d-phenylalanyl-2,4-dichloro-n-[(2s)-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-d-phenylalaninamide
CCC[C@H](C)N(C)[S](=O)(=O)c1ncn(C)c1Cl	WB6	5-chloro-n,1-dimethyl-n-[(2s)-pentan-2-yl]-1h-imidazole-4-sulfonamide
C[S](=O)(=O)c1ccc(CNC(=O)c2sc3c(CCOC34CCN(CC4)Cc5ccccc5Cl)c2)cc1	WB7	1-[(2-chlorophenyl)methyl]-n-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide
O=C\1NC(=NC\1=C\c2ccc3ncsc3c2)NC45CC6CC(CC(C6)C4)C5	WB8	(4~{z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{h}-imidazol-5-one
COc1cc(Br)c(C[N+]2(CCOCC[C@@H]3CC[C@@H]4C[C@H]3C4(C)C)CCOCC2)cc1OC	WB9	4-[(2-bromanyl-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-[(1~{r},2~{s},5~{r})-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium
Oc1cccc(F)c1C(=O)NCCCC[C@H](NC(=O)c2scnc2)c3[nH]c(cn3)c4ccc5ccccc5c4	WBA	n-{(1s)-5-[(2-fluoro-6-hydroxybenzene-1-carbonyl)amino]-1-[5-(naphthalen-2-yl)-1h-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide
CONC(=O)Cc1ccccc1C	WBB	n-methoxy-2-(2-methylphenyl)acetamide
Clc1[nH]c2ccc(Cl)cc2n1	WBD	2,5-dichloro-1h-benzimidazole
N[C@H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](CC(=O)NCCCNc3[nH]c(N)nn3)Cc4ccc(F)cc4	WBE	2-cyano-d-phenylalanyl-n-[(2s)-4-({3-[(5-amino-4h-1,2,4-triazol-3-yl)amino]propyl}amino)-1-(4-fluorophenyl)-4-oxobutan-2-yl]-2,4-dichloro-d-phenylalaninamide
NNC(=O)CSc1ccccc1F	WBF	2-[(2-fluorophenyl)sulfanyl]acetohydrazide
COc1ccc(cc1)C2=C(Nc3ccccn3)Nc4n(nc(c5ccccc5)c4C6=CCCCC6)C2=O	WBG	3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4h)-one
O=C1NC=C(C=C1NC(=O)c2ccc(cc2)N3CCCCC3)c4ccncc4	WBI	n-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)-4-(piperidin-1-yl)benzamide
Cc1ncc(CO[P](O)(O)=O)c(CN=C(C=C)C(O)=O)c1O	WBJ	(2e)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid
CN(C)CCCCCNC(=O)C[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](N)Cc3ccccc3C#N	WBK	2-cyano-d-phenylalanyl-2,4-dichloro-n-[(2s)-4-{[5-(dimethylamino)pentyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-d-phenylalaninamide
CCCOC(=O)[C@H](C)Sc1sc(N)nn1	WBL	propyl (2s)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
O=C1C=C(Nc2cc[nH]n2)Nc3n1nc(c4ccccc4)c3c5ccccc5	WBM	2,3-diphenyl-5-[(1h-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4h)-one
Cc1ncsc1c2ccc(CNC(=O)[C@H]3C[C@@H](O)CN(C3=O)c4ccccn4)cc2	WBN	(3~{r},5~{r})-~{n}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-oxidanyl-2-oxidanylidene-1-pyridin-2-yl-piperidine-3-carboxamide
CN(C)CCCCNC(=O)C[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](N)Cc3ccccc3C#N	WBO	2-cyano-d-phenylalanyl-2,4-dichloro-n-[(2s)-4-{[4-(dimethylamino)butyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-d-phenylalaninamide
Oc1cccc(c1O)c2ccccc2O	WBP	3-(2-hydroxyphenyl)benzene-1,2-diol
COc1ccccc1NC(=O)CCCCC(O)=O	WBQ	6-(2-methoxyanilino)-6-oxohexanoic acid
CCc1nc(c(c2[nH]nnn2)c(c3ccccc3)c1c4ccccc4)C(C)(C)C	WBR	(3p)-2-tert-butyl-6-ethyl-4,5-diphenyl-3-(1h-tetrazol-5-yl)pyridine
Oc1ccc(cc1)C2=C(Nc3cc[nH]n3)Nc4n(nc(c5ccccc5)c4c6ccccc6)C2=O	WBS	6-(4-hydroxyphenyl)-2,3-diphenyl-5-[(1h-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4h)-one
Fc1cc(cc(c1)C(=O)Nc2ccc3ccn(CCc4ccncc4)c3c2)N5CCOCC5	WBT	3-fluoro-5-morpholin-4-yl-n-[1-(2-pyridin-4-ylethyl)-1h-indol-6-yl]benzamide
NC1=CNC(=O)NC1=O	WBU	5-amino-1h-pyrimidine-2,4-dione
Cn1cc(Cn2c(C)c(C)c3c2nc(C)c([C@H](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1	WBV	(2s)-tert-butoxy{4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methyl-1h-pyrazol-4-yl)methyl]-1h-pyrrolo[2,3-b]pyridin-5-yl}acetic acid
CC[C@H](C)[C@@H]1N2[C@H](CN(Cc3c4ccccc4cc5ccccc35)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F	WBW	(6s,9as)-8-(anthracen-9-ylmethyl)-6-[(2s)-butan-2-yl]-4,7-bis(oxidanylidene)-n-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2h-pyrazino[1,2-a]pyrimidine-1-carboxamide
COC(=O)CN1CCN(CC1)c2sccn2	WBX	methyl [4-(1,3-thiazol-2-yl)piperazin-1-yl]acetate
Cc1sc2C(=O)N(O)C(=O)Nc2n1	WBY	6-hydroxy-2-methyl[1,3]thiazolo[4,5-d]pyrimidine-5,7(4h,6h)-dione
CN(C)CCNC(=O)C[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](N)Cc3ccccc3C#N	WC0	2-cyano-d-phenylalanyl-2,4-dichloro-n-[(2s)-4-{[2-(dimethylamino)ethyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-d-phenylalaninamide
CC(C)[C@H](C)c1[nH]c2ccc(cc2c1CC([P](O)(O)=O)[P](O)(O)=O)c3ccccc3	WC1	(2-{2-[(2s)-3-methylbutan-2-yl]-5-phenyl-1h-indol-3-yl}ethane-1,1-diyl)bis(phosphonic acid)
COCCCNc1cc(Cl)ncn1	WC2	6-chloro-n-(3-methoxypropyl)pyrimidin-4-amine
COc1ccc(cc1)c2cc(OCC(=O)N(C)Cc3cccnc3C)nc(n2)n4nc(C)cc4C	WC3	2-[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-n-methyl-n-[(2-methylpyridin-3-yl)methyl]ethanamide
COc1cc2ccccc2cc1[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	WC4	(1s)-1,4-anhydro-1-(3-methoxynaphthalen-2-yl)-5-o-phosphono-d-ribitol
CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N@@]5C(=CC6=NC(=Cc4c(C)c3C(F)(F)F)C(=C6C(F)(F)F)C)C(=C(CCC(O)=O)C5=C2)C	WC5	protoporphyrin(cf3)2 containing fe
Fc1cccc(c1)C(=O)Cn2cncn2	WC6	1-(3-fluorophenyl)-2-(1h-1,2,4-triazol-1-yl)ethan-1-one
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=Cc3ccsc3C2=S	WC7	6-[2-deoxy-5-o-(trihydroxy-lambda~5~-phosphanyl)-beta-d-erythro-pentofuranosyl]thieno[2,3-c]pyridine-7(6h)-thione
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4C#N	WC8	2-cn-benzoyl coenzyme a
CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]3[C@H](C)\C=C/CCS[C@H]4O[C@H]3[C@H](O)[C@H](O)[C@H]4O)C1	WC9	(4s,5as,8s,8ar)-4-(2-methylpropyl)-n-[(1r,5z,7r,8r,9r,10r,11s,12r)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2h-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/c4ccc(O)cc4	WCA	p-coumaroyl-coa
C[C@H]1CN(CCO1)C(=O)Cc2cscc2	WCB	1-[(2s)-2-methylmorpholin-4-yl]-2-(thiophen-3-yl)ethan-1-one
S1[Fe]S[Fe]1.S2[Fe]S[Ni]2	WCC	fe(3)-ni(1)-s(4) cluster
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS[C@@H]1C[C@H]2CC(=O)N2[C@@H]1C(O)=O	WCD	(2r,3r,5r)-3-{[2-({n-[(2r)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
NC(=O)c1cccc(Cl)c1	WCE	3-chloro-benzamide
CNC(=O)c1cnc(OCCO)c(F)c1c2c(Cl)c(F)cc3O[C@](Cc23)([C@@H]4CCCN4)c5ccccc5	WCF	4-[(2~{s})-5-chloranyl-6-fluoranyl-2-phenyl-2-[(2~{s})-pyrrolidin-2-yl]-3~{h}-1-benzofuran-4-yl]-5-fluoranyl-6-(2-hydroxyethyloxy)-~{n}-methyl-pyridine-3-carboxamide
COc1cc2ccccc2cc1[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	WCG	(1s)-1,4-anhydro-5-o-[(r)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-1-(3-methoxynaphthalen-2-yl)-d-ribitol
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(N=Nc4ccccc4)nc23	WCH	(2s,3s,4r,5r)-5-(6-amino-2-((e)-phenyldiazenyl)-9h-purin-9-yl)-n-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide
Clc1ccc(NC(=O)Cn2cccn2)cc1Cl	WCI	n-(3,4-dichlorophenyl)-2-(1h-pyrazol-1-yl)acetamide
CC(C)C(=O)Nc1ccc(cc1)c2n(C)c3ncnc(N)c3c2c4ccc(Oc5nccc(C)n5)c(F)c4	WCJ	n-{4-[(5p)-4-amino-5-{3-fluoro-4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7-methyl-7h-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}-2-methylpropanamide
Cc1nc(N)sc1c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2	WCK	(4p)-4-(2-amino-4-methyl-1,3-thiazol-5-yl)-n-[4-(morpholin-4-yl)phenyl]pyrimidin-2-amine
C[C@H](N(C)C(=O)[C@@H](N)Cc1ccc(cc1)c2ccccc2)C(O)=O	WCM	(2s)-2-amino-3-(biphenyl-4-yl)-n-methyl-n-[(2s)-1-oxopropan-2-yl]propanamide (non-preferred name)
COc1ccccc1c2ccncc2C(=O)Nc3sc(OCc4ccc(Cl)cc4)nn3	WCN	(4p)-n-{5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl}-4-(2-methoxyphenyl)pyridine-3-carboxamide
O=[W]123O[Co]456O[W]789(=O)O[W]%10%11(=O)(O1)O[W]%12%13(=O)(O2)O[W]%14%15%16(=O)O[W]%17(=O)(O4)(O3)O[W]%18%19(=O)(O[W]%20(=O)(O5)(O7)O[W]%21%22(=O)(O[W]%23(=O)(O%10)(O8)O[W](=O)(O%12)(O%14)(O%21)[O]%22%23[P@@](=[O]%11%13)([O]69%20)[O]%15%17%18)O%19)O%16	WCO	co-substituted alpha-keggin
O[C@]1(CN2C(=O)C=Cc3ncc(F)c1c23)CC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6	WCP	(4r)-3-fluoro-4-hydroxy-4-{[(1r,4r)-4-{[(3-oxo-3,4-dihydro-2h-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]amino}-2-oxabicyclo[2.2.2]oct-1-yl]methyl}-4,5-dihydro-7h-pyrrolo[3,2,1-de][1,5]naphthyridin-7-one
CCc1nc(N)nc(N)c1OCCCOc2ccccc2\C=C3/CCOC3=O	WCQ	(3~{e})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one
NC[C@@]1(O)NC(=C\c2ccc(O)cc2)/C(=O)N1CC(O)=O	WCR	[(2r,4z)-2-(aminomethyl)-2-hydroxy-4-(4-hydroxybenzylidene)-5-oxoimidazolidin-1-yl]acetic acid
CN(C)CCCOc1ccc(cc1)c2cc(NCCCn3cccn3)nc(n2)[S](C)(=O)=O	WCS	6-{4-[3-(dimethylamino)propoxy]phenyl}-2-(methylsulfonyl)-n-[3-(1h-pyrazol-1-yl)propyl]pyrimidin-4-amine
Cc1cc(on1)C(=O)NCC[C@H](O)C(F)(F)F	WCT	3-methyl-n-[(3s)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide
Nc1ccccc1Nc2ccc3OCOc3c2	WCU	~{n}2-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
O=C(C1CC1)N2CCCc3ccc(Nc4ccnc(NCC#C)n4)cc23	WCV	cyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,4-dihydroquinolin-1(2h)-yl]methanone
NC1(CCN(CC1)c2ccccc2)C(O)=O	WCW	4-azanyl-1-phenyl-piperidine-4-carboxylic acid
C[C@@H](Oc1cc(ccc1C(N)=O)n2cnc3cc(OC4CCN(C)CC4)ccc23)c5ccccc5C(F)(F)F	WCX	4-{5-[(1-methylpiperidin-4-yl)oxy]-1h-benzimidazol-1-yl}-2-{(1r)-1-[2-(trifluoromethyl)phenyl]ethoxy}benzamide
C[C@H](NC(=S)Nc1ccc(NC(=O)c2cscn2)cc1)c3cc(cc(c3)C(F)(F)F)C(F)(F)F	WCY	n-{4-[({(1s)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}carbamothioyl)amino]phenyl}-1,3-thiazole-4-carboxamide
CN1CCN(CCCNC(=O)C[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc3ccc(Cl)cc3Cl)NC(=O)[C@H](N)Cc4ccccc4C#N)CC1	WCZ	2-cyano-d-phenylalanyl-2,4-dichloro-n-[(2s)-1-(4-fluorophenyl)-4-{[3-(4-methylpiperazin-1-yl)propyl]amino}-4-oxobutan-2-yl]-d-phenylalaninamide
COCCNC(=O)[C@@H]1C=C[C@@H]2NCSC2=C1	WD0	(3as,6r)-n-(2-methoxyethyl)-2,3,3a,6-tetrahydro-1,3-benzothiazole-6-carboxamide
OC(O)CNC[C@H]1CCC[C@H](F)C1	WD1	2-({[(1s,3s)-3-fluorocyclohexyl]methyl}amino)ethane-1,1-diol
FC(F)(F)c1ccnc(c1)N2CCNCC2	WD2	1-[4-(trifluoromethyl)pyridin-2-yl]piperazine
OC(=O)/C=C/c1ccc2C(=O)NC(=Nc2c1)Cc3cc(Cl)ccc3NCc4cccc(F)c4	WD3	3-[2-[[5-chloranyl-2-[(3-fluorophenyl)methylamino]phenyl]methyl]-4-oxidanylidene-3~{h}-quinazolin-7-yl]prop-2-enoic acid
O=C1NCCN1C2CC2	WD4	1-cyclopropylimidazolidin-2-one
OC1(CCNCC1)c2ccc(Cl)cc2	WD5	4-(4-chlorophenyl)piperidin-4-ol
N[C@H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](CC(=O)NCC#C)Cc3ccc(F)cc3	WD6	2-cyano-d-phenylalanyl-2,4-dichloro-n-{(2s)-1-(4-fluorophenyl)-4-oxo-4-[(prop-2-yn-1-yl)amino]butan-2-yl}-d-phenylalaninamide
CN1C(=O)N(C)c2ncn(CCNC(=O)N[S](C)(=O)=O)c2C1=S	WD7	n-{[2-(1,3-dimethyl-2-oxo-6-sulfanylidene-1,2,3,6-tetrahydro-7h-purin-7-yl)ethyl]carbamoyl}methanesulfonamide
COC(=O)CN(C(C)C)C(=O)c1cscc1	WD8	methyl n-(propan-2-yl)-n-(thiophene-3-carbonyl)glycinate
CC(C)c1cnn2c(NCc3ccccc3n4cccn4)nc(O[C@H]5CCCNC5)nc12	WD9	2-[(3s)-piperidin-3-yl]oxy-8-propan-2-yl-n-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CN1C(=O)N(C)c2ncn(Cc3ccc(CC4C(=O)NC(=O)NC4=O)cc3)c2C1=O	WDA	5-({4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)methyl]phenyl}methyl)pyrimidine-2,4,6(1h,3h,5h)-trione
OC(=O)/C=C/c1ccc2C(=O)NC(=Nc2c1)Cc3cccc(Cl)c3	WDB	(~{e})-3-[2-[(3-chlorophenyl)methyl]-4-oxidanylidene-3~{h}-quinazolin-7-yl]prop-2-enoic acid
CN(CCO)Cc1cc(N)ccc1Cl	WDC	2-{[(5-amino-2-chlorophenyl)methyl](methyl)amino}ethan-1-ol
CN1C(=O)N(C)c2nc(NCCN3CCOCC3)[nH]c2C1=O	WDD	1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-1h-purine-2,6-dione
OC(=O)CCSC(\Nc1ccccc1)=C/2C(=O)Nc3ccccc/23	WDE	3-{[(e)-anilino(2-oxo-1,2-dihydro-3h-indol-3-ylidene)methyl]sulfanyl}propanoic acid
CN(C)CCCCNC(=O)C[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](Cl)Cc3ccccc3C#N	WDF	2,4-dichloro-nalpha-[(2r)-2-chloro-3-(2-cyanophenyl)propanoyl]-n-[(2s)-4-{[4-(dimethylamino)butyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-d-phenylalaninamide
CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CCC(CC3)C(O)=O	WDG	1-{2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)sulfanyl]ethyl}piperidine-4-carboxylic acid
CCNC(=O)CN(CC)c1ccnc(C)n1	WDH	n,n~2~-diethyl-n~2~-(2-methylpyrimidin-4-yl)glycinamide
OC1=CC(=O)C[C@H](C1)c2ccc(cc2)C(F)(F)F	WDI	(1s)-5-hydroxy-4'-(trifluoromethyl)-1,6-dihydro[1,1'-biphenyl]-3(2h)-one
CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CC[S](=O)(=O)CC3	WDJ	8-{[2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)ethyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione
CN(C)CCCNC(=O)C[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](N)Cc3ccccc3C#N	WDK	2-cyano-d-phenylalanyl-2,4-dichloro-n-[(2s)-4-{[3-(dimethylamino)propyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-d-phenylalaninamide
Oc1nc(O)nc(O)n1	WDL	1,3,5-triazine-2,4,6-triol
CN1C(=O)N(C)c2nc([nH]c2C1=S)SCC(=O)N3CCOCC3	WDM	1,3-dimethyl-8-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-6-sulfanylidene-1,3,6,7-tetrahydro-2h-purin-2-one
COC(=O)CN(C)C(=O)c1cscc1	WDN	methyl n-methyl-n-(thiophene-3-carbonyl)glycinate
O[S+](O)c1ccc(Oc2ccc(Cl)cc2)cc1	WDO	1-[bis(oxidanyl)-$l^{3}-sulfanyl]-4-(4-chloranylphenoxy)benzene
CO\N=C1/C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(OC(=O)NC(C)(C)CN[S](=O)(=O)c3ccccc3)C(=O)[C@H](C)[C@H](OC(=O)CC(C)C)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](O[C@H]4C[C@@H](C)N(C)C[C@H](C)O4)[C@@H]2C)[C@@H](C)CO[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5OC)[C@@H]1O	WDP	sequanamycin 9
N[C@H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](CC(=O)NCCCc3cccnc3)Cc4ccc(F)cc4	WDQ	2-cyano-d-phenylalanyl-2,4-dichloro-n-[(2s)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-3-yl)propyl]amino}butan-2-yl]-d-phenylalaninamide
CN1[C@@H](OCCO)c2cc(ccc2NC1=O)c3c(C)onc3C	WDR	(4s)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethoxy)-3-methyl-3,4-dihydroquinazolin-2(1h)-one
CCCCCN1C(=O)c2ccc(cc2N=C1SCc3ccccn3)C(=O)N4CCCC4	WDS	3-pentyl-2-[(pyridin-2-ylmethyl)sulfanyl]-7-(pyrrolidin-1-ylcarbonyl)quinazolin-4(3h)-one
Oc1cc(ccc1[N+]([O-])=O)[S](=O)(=O)c2ccccc2	WDT	2-nitro-5-(phenylsulfonyl)phenol
[O-][N+](=O)c1[nH]nc(C(=O)NCc2ccc(Cl)cc2)c1Cl	WDU	4-chloro-n-(4-chlorobenzyl)-5-nitro-1h-pyrazole-3-carboxamide
Oc1ccc(cc1CN2CCN(CC2)c3cccc(c3)C(F)(F)F)[N+]([O-])=O	WDV	4-nitro-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)phenol
Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC=CC3	WDW	3,6-dihydropyridin-1(2h)-yl(5-methyl-1h-indol-2-yl)methanone
Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC(CCO)CC3	WDX	[4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1h-indol-2-yl)methanone
O=C(Nc1cccc(c1)c2cc[nH]n2)c3cccc4cn[nH]c34	WDY	n-[3-(1h-pyrazol-3-yl)phenyl]-1h-indazole-7-carboxamide
COC(=O)Cn1nnnc1C2CCCC2	WDZ	methyl (5-cyclopentyl-1h-tetrazol-1-yl)acetate
CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N3C4CCC(O)(CC4)[C@H]3C(=O)N[C@H](CO)CC(O)=O	WE0	(3~{s})-3-[[(3~{s})-2-[(2~{s})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid
CC[C@](C)(CNC(=O)Nc1ccc(cc1)C(=O)Nc2sccn2)N3CCOCC3	WE1	4-({[(2r)-2-methyl-2-(morpholin-4-yl)butyl]carbamoyl}amino)-n-(1,3-thiazol-2-yl)benzamide
COC(=O)c1c(CC(C)C)c(C(O)=O)c(nc1C(F)F)C(F)(F)F	WE2	6-(difluoromethyl)-5-(methoxycarbonyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylic acid
Oc1cccc(c1O)C(=O)N[C@H]2[C@@H](Cc3ccc(cc3)[N+]([O-])=O)OC2=O	WE3	~{n}-[(2~{r},3~{s})-2-[(4-nitrophenyl)methyl]-4-oxidanylidene-oxetan-3-yl]-2,3-bis(oxidanyl)benzamide
OC(=O)c1c(Br)c(Br)c(C(O)=O)c(Br)c1Br	WE4	2,3,5,6-tetrabromobenzene-1,4-dicarboxylic acid
COC(=O)[C@H]1CN(C(=O)C1)c2ccccc2	WE5	methyl (3r)-5-oxo-1-phenylpyrrolidine-3-carboxylate
OC(=O)[C@@H]1CCCN1C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5	WE6	1-{[(3m)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-d-proline
Cc1ccccc1c2nc3n(Cc4c(Cl)cccc4Cl)cnc(N)c3n2	WE7	3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-3h-purin-6-amine
N[C@H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](CC(=O)NCCCc3ccncc3)Cc4ccc(F)cc4	WE8	2-cyano-d-phenylalanyl-2,4-dichloro-n-[(2s)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-4-yl)propyl]amino}butan-2-yl]-d-phenylalaninamide
C[N+]1([O-])CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24	WE9	8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5h-dibenzo[b,e][1,4]diazepine
OC(=O)[C@H]1CCCC[C@H]1COc2ccccc2	WEA	(1s,2r)-2-(phenoxymethyl)cyclohexane-1-carboxylic acid
OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O	WEB	alpha-d-psicopyranose
CN1CCN(CC1)C2=Nc3ccccc3Nc4ccccc24	WEC	11-(4-methylpiperazin-1-yl)-5h-dibenzo[b,e][1,4]diazepine
OC(=O)C[C@]1(O)CCCC[C@H]1Cc2ccccc2Cl	WED	{(1r,2s)-2-[(2-chlorophenyl)methyl]-1-hydroxycyclohexyl}acetic acid
N[C@@H](CO)Cn1nnc(n1)c2ccc(Oc3ncc(Cl)cc3F)cc2	WEE	(2r)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol
Cc1nc(sc1C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)c3ccc(cc3)C(F)(F)F	WEF	n-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-l-tyrosine
[nH]1cc(cn1)c2cnc3[nH]c(cc3c2)c4ccccc4	WEG	2-phenyl-5-(1h-pyrazol-4-yl)-1h-pyrrolo[2,3-b]pyridine
N[C@@H](CCCC(N)=O)C(O)=O	WEH	l-homoglutamine
Nc1nc(N)c2ccsc2n1	WEI	thieno[2,3-d]pyrimidine-2,4-diamine
Cc1[nH]nc(C(=O)Nc2cnc3[nH]c(cc3c2)c4ccccc4)c1C	WEJ	4,5-dimethyl-n-(2-phenyl-1h-pyrrolo[2,3-b]pyridin-5-yl)-1h-pyrazole-3-carboxamide
COCCCCNC(=O)C[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](N)Cc3ccccc3C#N	WEK	2-cyano-d-phenylalanyl-2,4-dichloro-n-{(2s)-1-(4-fluorophenyl)-4-[(4-methoxybutyl)amino]-4-oxobutan-2-yl}-d-phenylalaninamide
CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1[nH]c2ccccc2n1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	WEL	(1s,2s)-2-{[n-({2-[(1h-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-l-leucyl]amino}-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
COC(=O)c1cc2N(Cc3c[nH]c4C(=O)N(C)C=C(c2cc1C[S](C)(=O)=O)c34)c5ncc(F)cc5F	WEM	methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2h-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate
Cc1oc(nc1CC(O)=O)C2(C)CCCCC2	WEN	[5-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-4-yl]acetic acid
N[C@H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](CC(=O)NCCCC#C)Cc3ccc(F)cc3	WEO	2-cyano-d-phenylalanyl-2,4-dichloro-n-{(2s)-1-(4-fluorophenyl)-4-oxo-4-[(pent-4-yn-1-yl)amino]butan-2-yl}-d-phenylalaninamide
CN1C=C2c3cc(C[S](C)(=O)=O)c(cc3N(Cc4c[nH]c(C1=O)c24)c5ncc(F)cc5F)C(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C	WEP	n-[11-({7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2h-2,4,7-triazadibenzo[cd,f]azulene-9-carbonyl}amino)undecanoyl]-3-methyl-l-valyl-(4r)-4-hydroxy-n-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-l-prolinamide
CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1[nH]c2ccccc2n1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	WEQ	(1~{r},2~{s})-2-[[(2~{s})-2-[[2-(1~{h}-benzimidazol-2-ylsulfanyl)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid;molecular oxygen
CC(C)N(C)c1nc(cc(c2ccccc2)c1c3[nH]nnn3)c4sccc4C	WER	(3m,6p)-n-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-n-(propan-2-yl)-3-(1h-tetrazol-5-yl)pyridin-2-amine
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC/C=C/CCCCCCCC	WES	(2s)-3-{[(s)-{[(1s,2s,3r,4s,5s,6s)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl (9e,9'e)di-octadec-9-enoate
OC(=O)[C@@H]1Cc2ccc(O)cc2CN1	WET	l-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CN(CC(=O)NNC(C)=O)c1ccc(Cl)cc1	WEU	2-[(4-chlorophenyl)-methyl-amino]-~{n}'-ethanoyl-ethanehydrazide
CO[C@H]1/C=C/C=C(C)/C[C@@H](C)[C@H](O)[C@H](C)\C=C(C)\C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@H](O2)C(C)C	WEV	(5r)-2,4-dideoxy-1-c-{(2s,3r,4s)-3-hydroxy-4-[(2r,3s,4e,6e,9r,10s,11r,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-4-methyl-5-propan-2-yl-alpha-d-threo-pentopyranose
COc1cc(ccc1CN2CC[C@H](C2)C(=O)NCCO)c3cccc(c3Cl)c4ccc5OCCOc5c4	WEW	(3~{r})-1-[[4-[2-chloranyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxy-phenyl]methyl]-~{n}-(2-hydroxyethyl)pyrrolidine-3-carboxamide
N[C@H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](CC(=O)NCCc3ccccc3)Cc4ccc(F)cc4	WEX	2-cyano-d-phenylalanyl-2,4-dichloro-n-{(2s)-1-(4-fluorophenyl)-4-oxo-4-[(2-phenylethyl)amino]butan-2-yl}-d-phenylalaninamide
N[C@@H](CCCNC(=N)N[C@@H](O)C=O)C(O)=O	WEZ	n-[(4s)-4-amino-5-oxopentyl]-n'-[(1s)-1-hydroxy-2-oxoethyl]guanidine
OCCNCc1cc(Br)ccc1OCc2ccc(F)c(c2)C(F)(F)F	WF0	2-[[5-bromanyl-2-[[4-fluoranyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
NCCOCCOCC(=O)NCCOCCOCC(O)=O	WF1	17-amino-10-oxo-3,6,12,15-tetraoxa-9-azaheptadecan-1-oic acid
N[C@H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](CC(=O)NCCCCN3CCCC3)Cc4ccc(F)cc4	WF2	2-cyano-d-phenylalanyl-2,4-dichloro-n-[(2s)-1-(4-fluorophenyl)-4-oxo-4-{[4-(pyrrolidin-1-yl)butyl]amino}butan-2-yl]-d-phenylalaninamide
CO\C=C(\C(=O)OC)c1ccccc1COc2nc3ccc(C)cc3nc2C(F)(F)F	WF3	methyl (2e)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate
Cc1nc(sc1C(O)=O)c2ccc(cc2)C(F)(F)F	WF4	4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1ccc(Cl)cc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	WF5	(1s,2s)-2-[(n-{[2-(4-chlorophenoxy)-2-methylpropoxy]carbonyl}-l-leucyl)amino]-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CC(C)n1c(S)nnc1COc2ccccc2Cl	WF6	5-[(2-chlorophenoxy)methyl]-4-(propan-2-yl)-4h-1,2,4-triazole-3-thiol
CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(\C=C\c4ccc(NC(=O)C=C)cc4)n2	WF7	n-{4-[(e)-2-{4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1h-pyrazol-3-yl)amino]pyrimidin-2-yl}ethenyl]phenyl}prop-2-enamide
CC(C)NC1=CC(=O)N(N=C1c2n[nH]cn2)c3ccccc3	WF8	5-isopropylamino-2-phenyl-6-(1h-1,2,4-triazol-5-yl)-3(2h)-pyridazinone
NC(=N)NCCC[C@H](N[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O	WF9	(2s)-2-{[(r)-{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-5-carbamimidamidopentanoic acid (non-preferred name)
CCc1nc(N)nc(N)c1OCCCNc2ccccc2N3CCC(CC3)C(O)=O	WFA	1-[2-({3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propyl}amino)phenyl]piperidine-4-carboxylic acid
NC(=N)c1ccc(cc1)c2ccc3nc([nH]c3c2)c4ccc(cc4)C(N)=N	WFB	4,4'-(1h-benzimidazole-2,6-diyl)di(benzene-1-carboximidamide)
OC(=O)[C@H]1C[C@@H]2ON=C([C@@H]2C1)c3ccc(Cl)cc3	WFC	(3as,5r,6as)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3ah-cyclopenta[d][1,2]oxazole-5-carboxylic acid
CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(n2)c4ccc(cc4)C5CCN(CC5)C(=O)C=C	WFD	1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1h-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one
CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12	WFE	n-{[(3s)-3-amino-1-(5-ethyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl}-2,4-difluorobenzamide
Fc1ccc(c(F)c1)C2=C(COC2=O)c3ccc4OCC(=O)Nc4c3	WFF	6-[4-(2,4-difluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]-2h-1,4-benzoxazin-3(4h)-one
C[C@@H]1OC(=O)C(=C1c2ccc3OCC(=O)Nc3c2)c4ccc(F)cc4	WFG	6-[(2s)-4-(4-fluorophenyl)-2-methyl-5-oxo-2,5-dihydrofuran-3-yl]-2h-1,4-benzoxazin-3(4h)-one
C[C@H](N[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O	WFH	(2s)-2-{[(r)-{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}propanoic acid (non-preferred name)
Cc1nc(sc1CN)c2ccncc2	WFI	1-[4-methyl-2-(pyridin-4-yl)-1,3-thiazol-5-yl]methanamine
CCc1nc(N)nc(N)c1OC[C@H]2CN(C2)c3ccccc3N4CC[C@@H](CC4)C(O)=O	WFJ	1-[2-(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}azetidin-1-yl)phenyl]piperidine-4-carboxylic acid
O[C@H]1C[C@@H](C[C@H]1C(=O)c2ccc(Cl)cc2)C(O)=O	WFK	(1r,3r,4s)-3-(4-chlorobenzoyl)-4-hydroxycyclopentane-1-carboxylic acid
CCCCN[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	WFL	5'-o-[(r)-(butylamino)(hydroxy)phosphoryl]adenosine
Nc1nc2cc(O[C@H]3CC[C@]4(O)[C@@H](O)[C@@H](O[C@H]34)n5ccc6c(N)ncnc56)ccc2cc1Br	WFM	(2r,3r,3as,6s,6ar)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-amino-7h-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3ah-cyclopenta[b]furan-3,3a-diol
CC[C@H](N1C=Nc2sc(C)c(c3ccccc3)c2C1=O)C(O)=O	WFO	(2s)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4h)-yl)butanoic acid
N[C@@H](Cc1cc(F)cc(F)c1)C(O)=O	WFP	3,5-difluoro-l-phenylalanine
CC(C)Oc1nc2nc(cn2cc1C(=O)Nc3cnn4cc(C)cnc34)C56COC(C)(C5)C6	WFQ	(4s)-2-[(1r,4s)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-n-[(8s)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]-7-[(propan-2-yl)oxy]imidazo[1,2-a]pyrimidine-6-carboxamide
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(C#C)[C@@H]1O)Oc3ccccc3	WFR	propan-2-yl (2s)-2-{[(s)-{[(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate (non-preferred name)
Cc1ncnc2n(ccc12)[C@@H]3O[C@@H]4[C@H](CC[C@]4(O)[C@H]3O)Oc5ccc6cc(Br)c(N)nc6c5	WFS	(2r,3r,3as,6s,6ar)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-methyl-7h-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3ah-cyclopenta[b]furan-3,3a-diol
Cc1ccc2c(N)c(sc2n1)C(=O)N[C@H]3CCc4cc(ccc4C3)N5C[C@@H]6CC[C@H](C5)N6	WFT	3-azanyl-n-[(2s)-6-[(1s,5r)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methyl-thieno[2,3-b]pyridine-2-carboxamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]3O	WFU	(2s)-2-{[(s)-{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}pentanedioic acid (non-preferred name)
Nc1nc2cc(C[C@@H]3CC[C@]4(O)[C@@H](O)[C@@H](C[C@H]34)n5cc(F)c6c(N)ncnc56)cc(F)c2cc1F	WFV	(1s,2r,3ar,4s,6ar)-4-[(2-amino-3,5-difluoroquinolin-7-yl)methyl]-2-(4-amino-5-fluoro-7h-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydropentalene-1,6a(1h)-diol
CC(C)(NC(=O)OCc1ccccc1)C2=NC(=O)C(=C(N2)C(=O)NCCn3ccc4c(N)ncnc34)O	WFW	benzyl [2-(6-{[2-(4-amino-7h-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamoyl}-5-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl)propan-2-yl]carbamate
OC(=O)C1=C(CCOC1)C(=O)Nc2sc3CC(F)(F)CCc3c2c4onc(n4)C5CC5	WFX	4-{[(3m)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2h-pyran-3-carboxylic acid
C[C@H](n1cc(C)c2c(Cl)cc(nc12)C(N)=O)[C@]3(F)CCNC3	WFY	4-chloro-1-{(1s)-1-[(3s)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1h-pyrrolo[2,3-b]pyridine-6-carboxamide
COC(=O)c1csc(n1)c2ccc(C(O)=O)c(n2)c3csc(n3)C(N)=C	WFZ	2-[2-(1-azanylethenyl)-1,3-thiazol-4-yl]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)pyridine-3-carboxylic acid
Cc1sc2n3c(C)nnc3[C@H](CC(O)=O)N=C(c4ccc(Cl)cc4)c2c1C	WG0	[(6s,10p)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid
C[C@@]1(O)CCC[C@H]1N2C(=O)C(=Cc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23)C(F)F	WG1	6-(difluoromethyl)-8-[(1r,2r)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8h)-one
OC(=O)C1=C(CCC1)C(=O)Nc2ccccc2c3onc(n3)C4CC4	WG3	2-{[(2m)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
CC(=O)Nc1sc(CN2CC[C@]3(CCN(C3)c4cc(C)n5ccnc5n4)C2)cn1	WG4	n-(5-{[(5s)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide
OC(=O)c1ccc(cc1)\C=C\2SC(=S)N(C\2=O)c3cccc(c3)C(F)(F)F	WG5	4-[(z)-{(3m)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl]benzoic acid
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)Oc3ccccc3	WG6	sofosbuvir
O[P](O)(=O)CCCNCc1c[nH]c2C(=O)NC=Nc12	WG7	(3-{[(4-oxo-4,5-dihydro-3h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}propyl)phosphonic acid
OC(=O)[C@H]1CSC(=N1)c2ccc3cccc(O)c3n2	WG8	(4s)-2-(8-hydroxyquinolin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CC1(C)CN(C[C@H]1O)c2ncccc2F	WGA	(3s)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol
CN[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(O)=O	WGB	n-methyl-4-nitro-l-phenylalanine
Cc1scc(CN2C[C@@H](F)C[C@H]2CN)n1	WGD	1-{(2s,4s)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl}methanamine
OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2CC3(CCCC3)CN2C(=O)OCc4ccccc4	WGE	benzyl (3s)-3-({(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.4]nonane-2-carboxylate
CCC(=O)N1C[C@H](C[C@@H]1COC)n2nc(C#Cc3c(F)cc4n(cnc4c3F)C5CC5)c(C(N)=O)c2NC	WGF	3-[(1-cyclopropyl-4,6-difluoro-1h-benzimidazol-5-yl)ethynyl]-1-[(3r,5r)-5-(methoxymethyl)-1-propanoylpyrrolidin-3-yl]-5-(methylamino)-1h-pyrazole-4-carboxamide
COc1cccc(CNC(=O)C2=Nc3ccccc3C(=O)N2)c1	WGG	n-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide
CCc1oc2cccc(I)c2c1C(=O)c3cc(I)c(O)c(I)c3	WGH	[3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-4-iodanyl-1-benzofuran-3-yl)methanone
OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2CC3(CCCCC3)CN2C(=O)OCc4ccccc4	WGI	benzyl (3s)-3-({(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.5]decane-2-carboxylate
CCc1oc2c(Cl)ccc(Cl)c2c1C(=O)c3cc(I)c(O)c(I)c3	WGJ	[4,7-bis(chloranyl)-2-ethyl-1-benzofuran-3-yl]-[3,5-bis(iodanyl)-4-oxidanyl-phenyl]methanone
CCOC(=O)C1CCN(CC1)c2cc(C)c3c(OC)cc(OC)cc3n2	WGK	ethyl 1-(5,7-dimethoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate
CCSC1=NC(=O)CC(=O)N1C2CCCCC2	WGL	1-cyclohexyl-2-(ethylsulfanyl)pyrimidine-4,6(1h,5h)-dione
CC1(C)CN(C[C@@H]1O)c2ncccc2F	WGM	(3s)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol
CCCCCCCCCCCCS[C@H](C)[C@@H](C)C(O)=O	WGN	(2s,3r)-3-dodecylsulfanyl-2-methyl-butanoic acid
CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O	WGO	n~2~-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-n-{(1r,2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-l-leucinamide
CN(C)C(=O)CNc1ccccc1	WGP	n,n-dimethyl-n~2~-phenylglycinamide
Clc1cccc(c1)C2=NNC(=S)N2CC=C	WGQ	(5p)-5-(3-chlorophenyl)-4-(prop-2-en-1-yl)-2,4-dihydro-3h-1,2,4-triazole-3-thione
CCCCCCCCCCCCCCCCC\C=C/C(=O)NCCCC[C@H](NC(=O)[C@]1(C)COC(=N1)c2ccccc2O)C(=O)O[C@H](C)CC(=O)N[C@H]3CCCCNC3=O	WGR	dideoxymycobactin-838
Fc1cccnc1NCC2CCOCC2	WGS	3-fluoro-n-[(oxan-4-yl)methyl]pyridin-2-amine
CCOC(=O)c1c(N)scc1c2sccc2	WGT	ethyl 5'-amino[2,3'-bithiophene]-4'-carboxylate
CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	WGU	(1s,2s)-2-[(n-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-l-leucyl)amino]-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
C1CCN(CC1)CC#Cc2ccccc2	WGV	1-(3-phenylprop-2-yn-1-yl)piperidine
Clc1ccc(NC(=O)CC2=NC(=O)NC(=O)C2)c(Cl)c1	WGW	n-(2,4-dichlorophenyl)-2-(2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-yl)acetamide
CN1C(=O)C(=O)N(C)c2cc(N3CCCCC3)c(N[S](=O)(=O)c4ccc5CCCCc5c4)cc12	WGX	~{n}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CCC(=O)Nc1ccc(cc1)[S](N)(=O)=O	WGY	n-(4-sulfamoylphenyl)propanamide
C[C@@H](Oc1cc(sc1C(N)=O)n2cnc3ccc(OC4CCN(C)CC4)cc23)c5ccccc5C(F)(F)F	WGZ	5-{6-[(1-methylpiperidin-4-yl)oxy]-1h-benzimidazol-1-yl}-3-{(1r)-1-[2-(trifluoromethyl)phenyl]ethoxy}thiophene-2-carboxamide
CCc1oc2c(F)ccc(F)c2c1C(=O)c3cc(I)c(O)c(I)c3	WH0	[3,5-bis(iodanyl)-4-oxidanyl-phenyl]-[2-ethyl-4,7-bis(fluoranyl)-1-benzofuran-3-yl]methanone
CN(CCc1ccccn1)C(=O)c2ccccc2	WH1	n-methyl-n-[2-(pyridin-2-yl)ethyl]benzamide
COc1ccsc1CNCC[C@]2(CCOC3(CCCC3)C2)c4ccccn4	WH2	n-[(3-methoxythiophen-2-yl)methyl]-2-[(9r)-9-(pyridin-2-yl)-6-oxaspiro[4.5]decan-9-yl]ethan-1-amine
OC(=O)[C@H]1[C@H]2O[C@]3(CN(CCc4ccccc4)C(=O)[C@@H]13)C=C2	WH3	(3ar,6s,7r,7as)-1-oxo-2-(2-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CC(C)Nc1cccnc1	WH4	n-(propan-2-yl)pyridin-3-amine
OC(=O)C[C@@H](Cc1cccc2ccccc12)N3C(=O)c4ccc(cc4C3=O)C(O)=O	WH6	2-[(1r)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1h-isoindole-5-carboxylic acid
C[C@@H](O)CNCc1c(Cl)cccc1Cl	WH7	(2r)-1-{[(2,6-dichlorophenyl)methyl]amino}propan-2-ol
CCCCCCCCCCCCS[C@@H](C)[C@@H](C)C(O)=O	WH8	(2s,3s)-3-dodecylsulfanyl-2-methyl-butanoic acid
Clc1ccc(CN2CCC(CC2)N3C(=O)Nc4cc(Cl)c(Cl)cc34)cc1	WH9	5,6-dichloro-1-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-1,3-dihydro-2h-benzimidazol-2-one
NC(=O)CCCSc1nc(N)nc(n1)c2c(Cl)cc3COCc4cccc2c34	WHA	4-{[4-amino-6-(5-chloro-1h,3h-benzo[de]isochromen-6-yl)-1,3,5-triazin-2-yl]sulfanyl}butanamide
OC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)Cc3cscc3	WHB	(1r,2s,5s)-3-[(thiophen-3-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
O=C1NC=NC(=O)N1	WHC	1~{h}-1,3,5-triazine-2,4-dione
Fc1ccc(CNCc2ccc(cc2)C#N)cc1	WHD	4-({[(4-fluorophenyl)methyl]amino}methyl)benzonitrile
CNC(=O)c1scc(c1)n2ncc3cc(Nc4c(F)cccc4Cl)c(CN5CCC5)cc23	WHE	(4p)-4-{6-[(azetidin-1-yl)methyl]-5-(2-chloro-6-fluoroanilino)-1h-indazol-1-yl}-n-methylthiophene-2-carboxamide
Nc1sc(CCC(=O)c2sccc2)nn1	WHF	3-(5-amino-1,3,4-thiadiazol-2-yl)-1-thiophen-2-ylpropan-1-one
C1CN(CCN1)Cc2ccon2	WHG	1-[(1,2-oxazol-3-yl)methyl]piperazine
COc1cccc(CNC(=O)C2=Nc3ccc(F)c(OCCc4ccc(cc4)C(O)=O)c3C(=O)N2)c1	WHH	4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid
Clc1ccc(CSCC2=CC(=O)NC(=S)N2)cc1	WHI	6-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1h)-one
COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3NC(=O)C=Cc23)cc1	WHJ	carmoterol
O[B]1(O)OCCc2ccc(NC(=S)NCc3ccccc3)cc12	WHK	1-[1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinin-7-yl]-3-(phenylmethyl)thiourea
CC(=O)Nc1ccc(NC(C)=O)cc1	WHL	n,n'-(1,4-phenylene)diacetamide
Fc1cccc(CN2CCC[S]2(=O)=O)c1	WHM	2-[(3-fluorophenyl)methyl]-1lambda~6~,2-thiazolidine-1,1-dione
OC1=CC(=O)OC(=C1)CCc2cccc3ccccc23	WHN	4-hydroxy-6-[2-(naphthalen-1-yl)ethyl]-2h-pyran-2-one
CCSCc1nnc2n1c(ccc2C(=O)Nc3oc(C)nn3)C(F)(F)F	WHO	3-(ethylsulfanylmethyl)-~{n}-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
C[C@@H](N[S](C)(=O)=O)c1ccccc1Cl	WHP	n-[(1r)-1-(2-chlorophenyl)ethyl]methanesulfonamide
CNC(=O)c1scc(c1)n2ncc3cc(Nc4c(F)cccc4Cl)c(COC)cc23	WHQ	(4p)-4-[5-(2-chloro-6-fluoroanilino)-6-(methoxymethyl)-1h-indazol-1-yl]-n-methylthiophene-2-carboxamide
Cc1nc2ccc(Cl)cc2c(Cc3ccccc3Cl)c1C(O)=O	WHR	6-chloro-4-[(2-chlorophenyl)methyl]-2-methylquinoline-3-carboxylic acid
Cc1csc(NC[C@H]2CCCO2)n1	WHS	4-methyl-n-{[(2r)-oxolan-2-yl]methyl}-1,3-thiazol-2-amine
N[C@@H](C[P](O)(O)=O)C(O)=O	WHT	(2~{r})-2-azanyl-3-phosphono-propanoic acid
Nc1[nH]c(c(Cl)n1)C(=O)NCc2ccc(Br)c(Oc3cc(Cl)cc(c3)C#N)c2F	WHU	2-azanyl-n-[[4-bromanyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-4-chloranyl-1h-imidazole-5-carboxamide
CN[C@@H](C)c1sc(C)nc1C	WHV	(1s)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-n-methylethan-1-amine
CC\C=C/C[C@@H]1[C@@H](CCCCCCCC(O)=O)C=CC1=O	WHW	9s,13r-12-oxophytodienoic acid
NCCCCCO	WHX	5-aminopentan-1-ol
CN(C)Cc1ccc(cc1)C#N	WHY	4-[(dimethylamino)methyl]benzonitrile
OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c2ccc(Cl)c(Cl)c2	WHZ	(1r,2s)-2-(3,4-dichlorobenzamido)cyclohexane-1-carboxylic acid
CCOCCN1C(=O)c2c(C)c(ccc2N=C1C(F)(F)F)C(=O)c3c(C)nn(C)c3O	WI0	6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-(2-ethoxyethyl)-5-methyl-2-(trifluoromethyl)quinazolin-4-one
COc1cccc(c1)c2cnc(N)c(n2)N3CCC(CC3)C(O)=O	WI2	1-[3-amino-6-(3-methoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
Clc1ccccc1Nc2ncnc(n2)n3cccc3	WI4	n-(2-chlorophenyl)-4-pyrrol-1-yl-1,3,5-triazin-2-amine
Cc1n2[C@@H](COc3cccc(c23)c1C(=O)c4cccc5ccccc45)CN6CCOCC6	WI5	{(3r)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone
NC(=O)[C@@H]1CN(CC=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	WI6	1,4,5,6-tetrahydronicotinamide adenine dinucleotide
OC(=O)C1=C(CCC1)C(=O)Nc2cc(Br)ccc2c3onc(n3)C4CC4	WI8	2-{[(2m)-5-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
CN1C(=O)N(Cc2ccccc2)C(=O)c3cc(cc(C)c13)C(=O)C4=C(O)CCCC4=O	WI9	1,8-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione
CO[C@@H]1O[C@H](CS)[C@H](O)[C@H](O)[C@H]1O	WIA	methyl 6-thio-beta-d-galactopyranoside
[O-][N+](=O)c1cc(ccc1NC2CCCCC2)[S](=O)(=O)C(Cl)(Cl)Br	WIB	4-[bromo(dichloro)methanesulfonyl]-n-cyclohexyl-2-nitroaniline
Cc1ccc(O[C@@H](CCCCOc2ccc(Cl)cc2)C(O)=O)cc1	WIC	(2s)-6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
N[C@H](CO)Cn1ccc(n1)c2ccc(Oc3ncc(cc3F)c4[nH]ncc4)cc2	WID	(2~{s})-2-azanyl-3-[3-[4-[3-fluoranyl-5-(1~{h}-pyrazol-5-yl)pyridin-2-yl]oxyphenyl]pyrazol-1-yl]propan-1-ol
Cc1cc(c(Cl)cc1Cl)[S](=O)(=O)Nc2ccsc2C(N)=O	WIF	3-[(2,4-dichloro-5-methylbenzene-1-sulfonyl)amino]thiophene-2-carboxamide
Cn1nc(C)c(c1O)C(=O)c2ccc3N=NN(Cc4ccc(F)cc4)C(=O)c3c2C	WIG	6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-[(4-fluorophenyl)methyl]-5-methyl-1,2,3-benzotriazin-4-one
COc1ccc(cc1)c2[nH]nnn2	WIH	5-(4-methoxyphenyl)-1h-tetrazole
CC(C)(C)c1onc(n1)c2c3CCCCc3sc2NC(=O)C4=C(CCC4)C(O)=O	WII	2-{[(3p)-3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
NC(=O)c1ccccc1NC(=O)c2sc3ccc(cc3c2)[N+]([O-])=O	WIJ	n-(2-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide
Cc1ccc(cc1)c2ccccc2c3[nH]nnn3	WIK	(5p)-5-(4'-methyl[1,1'-biphenyl]-2-yl)-1h-tetrazole
COc1cccc(c1)c2c(ccc3ccc(OC)cc23)C(O)=O	WIL	(1m)-7-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylic acid
COC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)\C=C(C)\C(C)C)[C@@H]24	WIN	methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13beta,15alpha)-15-{[(2e)-3,4-dimethylpent-2-enoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O	WIO	(1r,2s)-2-[(n-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-l-leucyl)amino]-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
OC(=O)c1cc(O)cc(c1)c2ccc(C(O)=O)c(OCc3ccccc3)c2	WIP	(1m)-3'-(benzyloxy)-5-hydroxy[1,1'-biphenyl]-3,4'-dicarboxylic acid
CCC(=O)N1C[C@H](C[C@@H]1COC)n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC	WIQ	3-[(6-chloro-1-cyclopropyl-1h-benzimidazol-5-yl)ethynyl]-1-[(3s,5s)-5-(methoxymethyl)-1-(prop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)-1h-pyrazole-4-carboxamide
Cn1nc(Nc2nc(N[C@H]3[C@@H](O)Cc4ccccc34)nc5[nH]ncc25)cc1C(C)(C)C	WIR	(1r,2s)-1-({4-[(5-tert-butyl-1-methyl-1h-pyrazol-3-yl)amino]-1h-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2,3-dihydro-1h-inden-2-ol
Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCN)c3ccccc3)nc4[nH]ncc24)cc1C(C)(C)C	WIU	(2r)-2-({4-[(5-tert-butyl-1-methyl-1h-pyrazol-3-yl)amino]-1h-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2-aminoethyl)carbamate
CC(C)n1ncc2c1nc(cc2C(=O)Nc3ccc4nn(C)cc4c3)C5CC5	WIV	6-cyclopropyl-~{n}-(2-methylindazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide
COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Sc4ncccn4)c5cc6OCOc6cc25	WIW	(5~{s},5~{a}~{r},8~{a}~{r},9~{r})-5-pyrimidin-2-ylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{h}-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CC(C)C[C@H](NC(=O)OC[C@](C)(O)c1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	WIX	(1s,2s)-2-[(n-{[(2r)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-l-leucyl)amino]-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
OCCCC(F)(F)F	WIY	4,4,4-trifluorobutan-1-ol
C[C@H](NC(=O)CC(=O)Nc1ccc(cc1)C(N)=N)c2ccc(Oc3cccc(c3)C(O)=O)c(Br)c2	WIZ	3-[2-bromanyl-4-[(1~{s})-1-[[3-[(4-carbamimidoylphenyl)amino]-3-oxidanylidene-propanoyl]amino]ethyl]phenoxy]benzoic acid
CC(C)C[C@H](NC(=O)OC[C@@](C)(O)c1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]2CC=NC2=O)[C@H](O)[S](O)(=O)=O	WJ0	(1r,2s)-2-[(n-{[(2s)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-l-leucyl)amino]-1-hydroxy-3-[(3r)-2-oxo-3,4-dihydro-2h-pyrrol-3-yl]propane-1-sulfonic acid
OC(=O)[C@@H](Cl)Cc1ccccc1	WJ1	(s)-2-chloro-3-phenylpropanoic acid
OC(=O)[C@H](Cl)Cc1ccccc1	WJ2	(2r)-2-chloro-3-phenylpropanoic acid
Oc1c(Cl)cc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F	WJ3	2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol
Clc1snnc1CN2CCOCC2	WJ4	4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]morpholine
Cc1ccc(cc1)[S](=O)(=O)N2C[C@@H]3CN(C[C@@H]3C2)C(=O)NCc4ccc(Cl)cc4Cl	WJ5	(3~{a}~{r},6~{a}~{s})-~{n}-[(2,4-dichlorophenyl)methyl]-5-(4-methylphenyl)sulfonyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OCCCN4CCOCC4)c3n2C/C=C/Cn5c(NC(=O)c6cc(C)nn6CC)nc7cc(C(N)=O)c8oc(C)cc8c57)C(N)=O	WJ6	1-[(2e)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1h-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1h-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1h-pyrazole-5-carbonyl)amino]-7-methyl-1h-furo[3,2-e]benzimidazole-5-carboxamide
CN(C)C(=O)c1ccc(F)cc1Br	WJ7	2-bromo-4-fluoro-n,n-dimethylbenzamide
ClCC1=CC(=O)n2nc(nc2N1)c3ccccc3	WJ8	(8s)-5-(chloromethyl)-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4h)-one
C[C@H](CO)Nc1cc(cc(n1)N2CCOCC2)c3cc(NC(=O)N4CC[C@H](C4)CC(F)(F)F)ccc3C	WJ9	exarafenib
CN[S](=O)(=O)Cc1cc(C)on1	WJA	n-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
CC(C)C[C@H](NC(=O)OCC(C)(C)[S](=O)(=O)c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O	WJB	(1r,2s)-2-[(n-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-l-leucyl)amino]-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Cc1ccc(Nc2cccc(OCc3ccccc3)c2)c(c1)C(O)=O	WJC	5-methyl-2-[(3-phenylmethoxyphenyl)amino]benzoic acid
COCC(=O)Nc1ccccc1	WJD	2-methoxy-n-phenylacetamide
Oc1c(Br)cc2oc3c(CCC(=O)\C3=C/Nc4ccccc4)c2c1Br	WJE	(4~{z})-7,9-bis(bromanyl)-8-oxidanyl-4-(phenylazanylmethylidene)-1,2-dihydrodibenzofuran-3-one
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc2ccc(CCNc3cc(Cl)cc(c3)c4nocn4)cc2	WJF	(2r,3r,4r,5s)-1-{2-[4-(2-{[(5m)-3-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
COc1ccc(cc1)[C@@H](N)c2ccccc2	WJG	(s)-1-(4-methoxyphenyl)-1-phenylmethanamine
OC(=O)C1=C(CCOC1)C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5	WJH	4-{[(3m)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2h-pyran-3-carboxylic acid
CC(C)C[C@H]1[C@H](C(=O)Nc2ccc(c(Br)n2)c3ncccn3)C1(C)C	WJI	(1s,3s)-n-[6-bromo-5-(pyrimidin-2-yl)pyridin-2-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide
C[C@@H](Cc1ccc(Br)cc1)C(N)=O	WJJ	(2r)-3-(4-bromophenyl)-2-methylpropanamide
CC[C@H]1CN(Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)c5ncccc5O1	WJK	(2s)-2-ethyl-4-{[(2'm)-2'-(1h-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydro-2h-pyrido[3,2-b][1,4]oxazine
CC(C)n1ncc2c1nc(cc2C(=O)Nc3ccc4[nH]ncc4c3)C5CC5	WJL	6-cyclopropyl-~{n}-(1~{h}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide
NC(=O)CN1CCN(CC1)C(=O)c2occc2	WJM	2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
N[S](=O)(=O)c1ccc(NC(=O)Nc2ccc(cc2)C(F)(F)F)cc1	WJN	4-{[4-(trifluoromethyl)phenyl]carbamamido}benzene-1-sulfonamide
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc2ccc(CNc3ccc(cc3)N4CCOCC4)cc2	WJO	(2r,3r,4r,5s)-2-(hydroxymethyl)-1-[(4-{[4-(morpholin-4-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
CO[P](O)(=O)O[P](O)(=O)OCC[C@H](C)CC/C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C	WJP	methyl (3r,6z,10e,14e)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl dihydrogen diphosphate
Brc1cccc(c1)[C@@H]2OC[C@@]3(CO2)SC(=O)NC3=O	WJQ	(5s,8s)-8-(3-bromophenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione
CCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](CCCCCCC)OC(=O)C[C@H](O)CCCCCCC)[C@H](OC[C@H]2O[C@H](O[P](O)(O)=O)[C@H](NC(=O)C[C@@H](CCCCCCCC)OC(=O)CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCC)[C@@H]2O)O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O[C@@]5(C[C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6NC(C)=O)C(O)=O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)=O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@H]1O[P](O)(O)=O	WJR	(2~{r},4~{r},5~{r},6~{r})-2-[(2~{r},4~{r},5~{r},6~{r})-5-[(2~{s},4~{r},5~{r},6~{r})-4-[(2~{r},3~{r},4~{r},5~{s},6~{s})-3-acetamido-6-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(1~{r})-1,2-bis(oxidanyl)ethyl]-2-carboxy-5-oxidanyl-oxan-2-yl]oxy-6-[(1~{r})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{r},3~{s},4~{r},5~{r},6~{r})-4-[(3~{s})-3-dodecanoyloxydodecanoyl]oxy-6-[[(2~{r},3~{s},4~{r},5~{r},6~{r})-5-[[(3~{r})-3-heptanoyloxyundecanoyl]amino]-3-oxidanyl-4-[(3~{r})-3-oxidanyloctanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-5-[[(3~{s})-3-[(3~{r})-3-oxidanyldecanoyl]oxydecanoyl]amino]-3-phosphonooxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1~{r})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
[C][C][C][C][C][C][C][C][CH][CH][CH][CH][CH][C][C][C][C]C(=O)OC[C@@H](O)CO[PH](O)(=O)OC[C@H]([NH3])C(O)=O	WJS	(2~{s})-2-$l^{4}-azanyl-3-[[(2~{r})-3-octadecanoyloxy-2-oxidanyl-propoxy]-oxidanyl-oxidanylidene-$l^{6}-phosphanyl]oxy-propanoic acid
C[S](=O)(=O)c1cc(NCc2ccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc(c1)c4cccnn4	WJT	(2r,3r,4r,5s)-2-(hydroxymethyl)-1-{[4-({[(5p)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol
Clc1ccc2nc(N3CCCCC3)c(C4=NNC(=O)O4)c(c5ccccc5)c2c1	WJU	(5m)-5-[6-chloro-4-phenyl-2-(piperidin-1-yl)quinolin-3-yl]-1,3,4-oxadiazol-2(3h)-one
Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc2ccncc2	WJV	n-[2-(3,3-dimethylbutoxy)ethyl]-n'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea
CCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](CCCCCCC)OC(=O)C[C@H](O)CCCCCCCCC)[C@H](OC[C@H]2O[C@H](O[P](O)(O)=O)[C@H](NC(=O)C[C@@H](CCCCCC)OC(=O)CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCC)[C@@H]2O)O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O[C@@]5(C[C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6NC(C)=O)C(O)=O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)=O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@H]1O[P](O)(O)=O	WJW	(2~{r},4~{r},5~{r},6~{r})-2-[(2~{r},4~{r},5~{r},6~{r})-5-[(2~{s},4~{r},5~{r},6~{r})-4-[(2~{r},3~{r},4~{r},5~{s},6~{s})-3-acetamido-6-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(1~{r})-1,2-bis(oxidanyl)ethyl]-2-carboxy-5-oxidanyl-oxan-2-yl]oxy-6-[(1~{r})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{r},3~{s},4~{r},5~{r},6~{r})-4-[(3~{s})-3-dodecanoyloxydodecanoyl]oxy-6-[[(2~{r},3~{s},4~{r},5~{r},6~{r})-5-[[(3~{r})-3-heptanoyloxynonanoyl]amino]-3-oxidanyl-4-[(3~{r})-3-oxidanyloctanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-5-[[(3~{s})-3-[(3~{r})-3-oxidanyldodecanoyl]oxydecanoyl]amino]-3-phosphonooxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1~{r})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
C[C@@H]1CN(c2nc(ccc2C(=O)N[S](=O)(=O)c3cn(C)nc3C)n4ccc(OCC(C)(C)C(F)(F)F)n4)C(C)(C)C1	WJX	(6p)-n-(1,3-dimethyl-1h-pyrazole-4-sulfonyl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1h-pyrazol-1-yl]-2-[(4s)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
C[C@H](S)C(=O)NCC(O)=O	WJZ	tiopronin
CN1CC[C@@H]([C@@H](c2ccccc2)c3cc(Br)ccc13)C(O)=O	WK0	(4s,5s)-7-bromo-1-methyl-5-phenyl-2,3,4,5-tetrahydro-1h-1-benzazepine-4-carboxylic acid
C\C=C(C)\[C@H]1C=C[C@H]2C[C@@H](C)C[C@@H](C)[C@@H]2[C@H]1C(\O)=C3/C(=O)N[C@@H](C[C@](C)(O)C(O)=O)C3=O	WK1	(2s)-3-[(2s,4e)-4-[[(1r,2s,4ar,6s,8r,8as)-2-[(e)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-oxidanyl-methylidene]-3,5-bis(oxidanylidene)pyrrolidin-2-yl]-2-methyl-2-oxidanyl-propanoic acid
CN1CCOc2ccc(cc2C1)c3ccc4c(C)cc(N)nc4c3	WK2	(7m)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine
CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc2ccccc2	WK3	n-benzyl-2-(2,6-dimethylanilino)-n,n-diethyl-2-oxoethan-1-aminium
CN(C)C(=O)OCCn1ccnc1	WK4	2-(1h-imidazol-1-yl)ethyl dimethylcarbamate
COc1ccc(cc1)c2c3c(oc4ccc(OC)cc34)cc(C)[n]2O	WK5	8-methoxy-1-(4-methoxyphenyl)-3-methyl-2-oxidanyl-[1]benzofuro[3,2-c]pyridine
N[C@@H](CCC(=O)N[C@H](CSC(=S)NCc1ccccc1)C(=O)NCC(O)=O)C(O)=O	WK6	l-gamma-glutamyl-s-(benzylcarbamothioyl)-l-cysteinylglycine
Fc1cc(ccc1N2CCNCC2)C#N	WK7	3-fluoro-4-(piperazin-1-yl)benzonitrile
COC(=O)C1=C(C[SH]=C1NC(=O)[C@H]2CCCC[C@H]2C(O)=O)C3=[SH]CCC3	WK9	(1r,2s)-2-{[(2m)-4'-(methoxycarbonyl)-4,5-dihydro-2'h,3h-[2,3'-bi-1lambda~4~-thiophen]-5'-yl]carbamoyl}cyclohexane-1-carboxylic acid
CC(=O)Nc1cccc2nonc12	WKA	n-(2,1,3-benzoxadiazol-4-yl)acetamide
CN1CCN([C@@H]2CCCN(C2)c3cnc(C(N)=O)c(Nc4ccc(cc4)C5CCNCC5)n3)C1=O	WKC	5-[(3r)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide
C[C@@H](Oc1ccc(cc1)C#N)C(N)=O	WKD	(2r)-2-(4-cyanophenoxy)propanamide
C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(=O)[C@H](O)CO	WKE	(2~{r})-~{n}-[(2~{r},3~{s},4~{s},5~{r},6~{r})-5-acetamido-2-methyl-4,6-bis(oxidanyl)oxan-3-yl]-2,3-bis(oxidanyl)propanamide
O=C1N[C@H]2CS[C@@H](CCCCNC3CCC(CC3)(C(=O)Nc4cccc5cccnc45)C(=O)Nc6cccc7cccnc67)[C@H]2N1	WKF	4-[4-[(3~{a}~{s},4~{s},6~{a}~{r})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-~{n}1,~{n}1'-di(quinolin-8-yl)cyclohexane-1,1-dicarboxamide
CC(=O)N1CCCC2(CCCCCC2)C1	WKG	1-(2-azaspiro[5.6]dodecan-2-yl)ethan-1-one
CCNC(=O)CN[C@H](C)c1ccc(F)cc1F	WKH	n~2~-[(1r)-1-(2,4-difluorophenyl)ethyl]-n-ethylglycinamide
OC(=O)Cc1cccc(c1)c2ccc(Cl)cc2Oc3ccccc3	WKI	[(1m)-4'-chloro-2'-phenoxy[1,1'-biphenyl]-3-yl]acetic acid
O[C@@H]1CCN(C1)Cc2ccc(Cl)cc2	WKJ	(3r)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-ol
OB(O)c1csc2ccccc12	WKK	1-benzothiophen-3-ylboronic acid
NCCN(CC#N)C(=O)c1sccc1	WKL	n-(2-aminoethyl)-n-(cyanomethyl)thiophene-2-carboxamide
CC(C)[C@H](N)C(=O)N1CCOCC1	WKM	(2s)-2-amino-3-methyl-1-(morpholin-4-yl)butan-1-one
Cc1ccc(Cc2cc(O)[nH]n2)cc1Oc3ccccc3	WKN	3-[(4-methyl-3-phenoxyphenyl)methyl]-1h-pyrazol-5-ol
CC(=O)O[C@H]1[C@H](O)OC[C@@H](O)[C@@H]1O	WKO	2-o-acetyl-beta-d-xylopyranose
COc1ccc(cc1)C(=O)C2CCNCC2	WKP	(4-methoxyphenyl)(piperidin-4-yl)methanone
CC(C)(C)SC1=NC(=S)N=C(N1)c2ccccc2	WKR	4-(tert-butylsulfanyl)-6-phenyl-1,3,5-triazine-2(5h)-thione
Cc1cc(nc(C)n1)N2CCNCC2	WKS	2,4-dimethyl-6-(piperazin-1-yl)pyrimidine
CC(=O)O[C@H]1[C@H](O)CO[C@@H](O)[C@@H]1O	WKT	3-o-acetyl-beta-d-xylopyranose
COc1ccc(Br)cc1CNC(C)=O	WKV	n-[(5-bromo-2-methoxyphenyl)methyl]acetamide
Cc1sc(NC(=O)C2=C(CCCC2)C(O)=O)c(c1C)c3onc(n3)C4CC4	WKW	2-{[(3m)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid
CC(=O)Nc1ccncc1C	WKY	n-(3-methylpyridin-4-yl)acetamide
Cc1cc(ccc1n2c(CCC(=O)N3CCSC3=O)ccc2c4ccc(cc4)n5ccnc5)C(N)=O	WKZ	(4p)-4-{2-[4-(1h-imidazol-1-yl)phenyl]-5-[3-oxo-3-(2-oxo-1,3-thiazolidin-3-yl)propyl]-1h-pyrrol-1-yl}-3-methylbenzamide
O[S](=O)(=O)CCCSC1=NN(C(=S)S1)c2ccccc2	WL0	3-[(4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1-sulfonic acid
COC(=O)c1ccc(S)cc1	WL1	methyl 4-sulfanylbenzoate
COc1cc(ccc1O)[C@@H](O)CCO	WL2	(1s)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
OC(=O)c1ccccc1C(=O)c2ccc(F)cc2	WL3	2-(4-fluorophenyl)carbonylbenzoic acid
CC(C)C(=O)Nc1cccc(c1)C#N	WL4	n-(3-cyanophenyl)-2-methylpropanamide
OC(=O)CCCc1onc(n1)c2ccc(Cl)cc2	WL6	4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CN(CCO)[S](=O)(=O)c1ccc(N)cc1	WL7	4-amino-n-(2-hydroxyethyl)-n-methylbenzene-1-sulfonamide
COc1cc(ccc1O)[C@H](O)CCO	WL8	(1r)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
C1CN(CCN1)CC2CCOCC2	WLA	1-[(oxan-4-yl)methyl]piperazine
OC(=O)c1cccc(OCc2ccccc2)c1OCc3ccccc3	WLB	2,3-bis(benzyloxy)benzoic acid
COc1cc(cc(OC)c1O)[C@@H]2Oc3c(OC)cc(cc3[C@H]2CO)[C@@H](O)CCO	WLC	(1s)-1-[(2r,3s)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propane-1,3-diol
C[C@H](O)CNCc1c(Cl)cccc1Cl	WLD	(2s)-1-{[(2,6-dichlorophenyl)methyl]amino}propan-2-ol
COc1cccc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)c1	WLE	4-[(3-methoxyphenyl)carbamamido]benzene-1-sulfonamide
OC(=O)C1(CCCC1)NC(=O)Nc2ccc(Cl)cc2C(F)(F)F	WLF	1-{[4-chloro-2-(trifluoromethyl)phenyl]carbamamido}cyclopentane-1-carboxylic acid
FC(F)OCC(=O)N1CCCC2(CC2)C1	WLG	1-(5-azaspiro[2.5]octan-5-yl)-2-(difluoromethoxy)ethan-1-one
CN1CCN(CC1)C2=NC3=C(CCCC3)C(=O)N2	WLH	2-(4-methylpiperazin-1-yl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
COc1cc(cc(OC)c1O)[C@H]2OC[C@@H]3[C@@H]2CO[C@@H]3c4cc(OC)c(O)c(OC)c4	WLI	4,4'-[(1s,3ar,4s,6as)-tetrahydro-1h,3h-furo[3,4-c]furan-1,4-diyl]bis(2,6-dimethoxyphenol)
Fc1cccc(F)c1C(=O)N2CCCCCC2	WLJ	(azepan-1-yl)(2,6-difluorophenyl)methanone
O=C(N1CC[C@H](C1)Nc2nccc(n2)n3cc(nc3c4ccccc4)C5CC5)c6sccn6	WLK	[(3r)-3-{[(4m)-4-(4-cyclopropyl-2-phenyl-1h-imidazol-1-yl)pyrimidin-2-yl]amino}pyrrolidin-1-yl](1,3-thiazol-2-yl)methanone
COc1cccc(CNC(=O)C2=Nc3sccc3C(=O)N2)c1	WLL	n-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxamide
COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)Nc3sc(nn3)C(C)C	WLM	5-chloro-2-methoxy-n-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]benzamide
CN1C(=C(Cc2cccc(Cl)c2)C(=NC1=O)N3CCOCC3)O	WLN	5-[(3-chlorophenyl)methyl]-6-hydroxy-1-methyl-4-(morpholin-4-yl)pyrimidin-2(1h)-one
COc1cc(cc(OC)c1O)[C@@H](O)CCO	WLO	(1s)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol
Sc1ccccc1Cl	WLP	2-chlorobenzene-1-thiol
Cc1cc(NCc2ccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc(c1)c4cccnn4	WLQ	(2r,3r,4r,5s)-2-(hydroxymethyl)-1-{[4-({[(5p)-3-methyl-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol
OC(=O)[C@H]1CCCC[C@H]1COc2cccc(c2)C(F)(F)F	WLR	(1s,2r)-2-{[3-(trifluoromethyl)phenoxy]methyl}cyclohexane-1-carboxylic acid
C(NCc1ccncc1)c2sccc2	WLS	1-(pyridin-4-yl)-n-[(thiophen-2-yl)methyl]methanamine
CN[C@@H](C[C@@H](C)CO)C(O)=O	WLU	(4r)-5-hydroxy-n-methyl-l-leucine
Fc1cccc(NC(=O)COc2ccccc2)c1	WLV	n-(3-fluorophenyl)-2-phenoxyacetamide
COc1ccccc1c2nccc(COc3ccc4CN(CCN5CCN(C)CC5)Cc6ccc(c(C)c6Cl)c7c(sc8ncnc(O[C@H](Cc3c4)C(O)=O)c78)c9ccc(F)cc9)n2	WLW	(7r,20p)-18-chloro-1-(4-fluorophenyl)-10-{[(2m)-2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy}-19-methyl-15-[2-(4-methylpiperazin-1-yl)ethyl]-7,8,15,16-tetrahydro-14h-17,20-etheno-9,13-(metheno)-6-oxa-2-thia-3,5,15-triazacyclooctadeca[1,2,3-cd]indene-7-carboxylic acid
Nc1cc2ccccc2cn1	WLX	isoquinolin-3-amine
Cc1ccc(CC(=O)NC[C@@H]2CCCO2)cc1	WLY	2-(4-methylphenyl)-n-{[(2s)-oxolan-2-yl]methyl}acetamide
C[C@H]1CC[C@@H](F)C(=O)[C@@H](O)[C@@H](O)C\C=C\c2cc(O)cc(O)c2C(=O)O1	WLZ	(4~{s},7~{r},9~{s},10~{s},12~{e})-7-fluoranyl-4-methyl-9,10,16,18-tetrakis(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc2ccc(CNc3ccc(cc3[N+]([O-])=O)N4[C@@H]5CC[C@H]4COC5)cc2	WM0	(2r,3r,4r,5s)-2-(hydroxymethyl)-1-{[4-({2-nitro-4-[(1r,5s)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}methyl)phenyl]methyl}piperidine-3,4,5-triol
NC(=O)c1ccccn1	WM1	pyridine-2-carboxamide
NC(=O)C1CCCCC1	WM2	cyclohexanecarboxamide
NN[S](=O)(=O)c1ccccc1	WM3	benzenesulfonohydrazide
NNC(=O)c1ccccc1	WM4	benzohydrazide
COc1ccccc1Nc2ccccc2C(O)=O	WM5	2-(2-methoxyanilino)benzoic acid
O[C@@H]1COc2cc(O)cc(O)c2C(=O)OCCCCC(=O)[C@@H](O)[C@H]1O	WM6	(4~{r},5~{s},6~{s})-4,5,6,15,17-pentakis(oxidanyl)-2,12-dioxabicyclo[12.4.0]octadeca-1(14),15,17-triene-7,13-dione
C1C[C@@H](CN1)NCc2ccccc2	WM7	(3s)-n-benzylpyrrolidin-3-amine
CC(C)NC(=O)COc1cc(C)c(Cl)c(C)c1	WM8	2-(4-chloranyl-3,5-dimethyl-phenoxy)-~{n}-propan-2-yl-ethanamide
C[C@]1(OCCC(=N1)N)c2cccc(c2)c3cccc(Cl)c3	WM9	(2s)-2-[3-(3-chlorophenyl)phenyl]-2-methyl-5,6-dihydro-1,3-oxazin-4-amine
CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O	WMA	(3s,6s)-3-ethyl-6-[(1h-indol-3-yl)methyl]piperazine-2,5-dione
OC(=O)C1=C(COCC1)C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5	WMB	5-{[(3m)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2h-pyran-4-carboxylic acid
O[C@H]1CCOc2cc(O)cc(O)c2C(=O)OCCCCC(=O)[C@H]1O	WMC	(5~{s},6~{s})-5,6,15,17-tetrakis(oxidanyl)-2,12-dioxabicyclo[12.4.0]octadeca-1(14),15,17-triene-7,13-dione
C[C@@H](N1CCNCC1)c2ccccc2F	WMD	1-[(1r)-1-(2-fluorophenyl)ethyl]piperazine
CN1CCN(CC1)C[C@@H]2COc3ccc(OCc4ccnc(n4)c5ccc(OC[C@H]6COCCO6)cc5)c(C[C@@H](Oc7ncnc8sc(c9ccc(F)cc9)c(c%10c(C)c(Cl)c(O2)c(Cl)c%10C)c78)C(O)=O)c3	WME	(7r,16r)-19,23-dichloro-10-{[2-(4-{[(2r)-1,4-dioxan-2-yl]methoxy}phenyl)pyrimidin-4-yl]methoxy}-1-(4-fluorophenyl)-20,22-dimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7,8,15,16-tetrahydro-18,21-etheno-13,9-(metheno)-6,14,17-trioxa-2-thia-3,5-diazacyclononadeca[1,2,3-cd]indene-7-carboxylic acid
OC1=CC(=O)N(Cc2ccccc2Oc3ccccc3)C=C1	WMF	4-hydroxy-1-[(2-phenoxyphenyl)methyl]pyridin-2(1h)-one
C[C@H](N1CCNCC1)c2ccccc2F	WMG	1-[(1s)-1-(2-fluorophenyl)ethyl]piperazine
Cn1ccnn1	WMH	1-methyl-1h-1,2,3-triazole
C[C@H]1CCCC(=O)[C@@H](O)[C@@H](O)CCCc2cc(O)cc(O)c2C(=O)O1	WMI	(4~{s},9~{s},10~{s})-4-methyl-9,10,16,18-tetrakis(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione
CC1=CN([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(cc3)[N+]([O-])=O)O2)C(=O)NC1=O	WMJ	1-[[(2r,3s,5s)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]-3-(4-nitrophenyl)urea
NC1=N[C@H]2O[C@@H]3[C@@]4(O)O[C@H]5[C@H](O)[C@]3(N1)[C@@H]2[C@@H](O4)[C@@]5(O)CO	WMK	(1r,2s,3s,4r,5r,9s,11s,12s,14r)-7-amino-2,4,12-trihydroxy-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1~3,12~.0~5,11~.0~5,14~]pentadec-7-en-8-ium (non-preferred name)
CCCCCC[C@H]1[C@@H](C(O)=O)c2cc(Br)ccc2NC1=O	WML	(3s,4r)-6-bromo-3-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
C(Sc1[nH]cnn1)c2csc(Nc3ccccc3)n2	WMM	n-phenyl-4-[(4h-1,2,4-triazol-3-ylsulfanyl)methyl]-1,3-thiazol-2-amine
C[C@H]1CCCC(=O)[C@@H](O)[C@@H](O)CC\C=C\c2cc(O)cc(O)c2C(=O)O1	WMN	(4~{s},9~{s},10~{s},13~{e})-4-methyl-9,10,17,19-tetrakis(oxidanyl)-3-oxabicyclo[13.4.0]nonadeca-1(19),13,15,17-tetraene-2,8-dione
COCCNC(=O)c1ccc(cc1)[S](N)(=O)=O	WMO	n-(2-methoxyethyl)-4-sulfamoylbenzamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CO[P](O)(O)=O)[C@@H]4O[B-]5(OCc6ccc(cc56)[C@H](O)c7ccccc7)O[C@@H]34	WMP	[(1r,5r,6r,8s)-6-(6-aminopurin-9-yl)-3'-[(r)-oxidanyl(phenyl)methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-8-yl]methyl dihydrogen phosphate
OC(=O)c1csc(COc2cccc3cc[nH]c23)n1	WMQ	2-{[(1h-indol-7-yl)oxy]methyl}-1,3-thiazole-4-carboxylic acid
CCCCc1nc2[nH]nc(N)c2c3CC(C)(C)SCc13	WMR	5-butyl-8,8-dimethyl-3,6,8,9-tetrahydropyrazolo[3,4-b]thiopyrano[4,3-d]pyridin-1-amine
Cc1sc(CNc2cncc(F)c2)cn1	WMS	5-fluoro-n-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine
C[C@H]1CC[C@@H](F)C(=O)[C@@H](O)[C@@H](O)CCOc2cc(O)cc(O)c2C(=O)O1	WMT	(5~{s},6~{s},8~{r},11~{s})-8-fluoranyl-11-methyl-5,6,15,17-tetrakis(oxidanyl)-2,12-dioxabicyclo[12.4.0]octadeca-1(14),15,17-triene-7,13-dione
O=[SH](=O)c1cccc(c1)[S](=O)(=O)Nc2ccncc2	WMU	3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-~{n}-pyridin-4-yl-benzenesulfonamide
Cc1onc(C)c1C(=O)NCCC2CCCCC2	WMV	n-(2-cyclohexylethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
C[C@@](CCOc1ccc(Cl)c(F)c1)(C(O)=O)c2ccc(Cl)c(Cl)c2	WMW	(2s)-4-(4-chloro-3-fluorophenoxy)-2-(3,4-dichlorophenyl)-2-methylbutanoic acid
CCOCOc1cc(O)c2C(=O)O[C@@H](C)CCCC(=O)[C@@H](O)[C@@H](O)CCCCc2c1	WMX	(4~{s},9~{s},10~{s})-17-(ethoxymethoxy)-4-methyl-9,10,19-tris(oxidanyl)-3-oxabicyclo[13.4.0]nonadeca-1(19),15,17-triene-2,8-dione
Clc1cccc(c1)C(=O)Nc2ccon2	WMY	3-chloro-n-(1,2-oxazol-3-yl)benzamide
C1CCCc2c(CC1)n(CCc3[nH]nnn3)c4ccccc24	WN0	5-[2-(1h-tetrazol-5-yl)ethyl]-6,7,8,9,10,11-hexahydro-5h-cycloocta[b]indole
COc1cccc(c1)C(=O)Nc2ccccc2F	WN1	n-(2-fluorophenyl)-3-methoxybenzamide
C[C@H]1CCCC(=O)[C@@H](O)[C@@H](O)CCCCc2cc(O)cc(O)c2C(=O)O1	WN2	(4~{s},9~{s},10~{s})-4-methyl-9,10,17,19-tetrakis(oxidanyl)-3-oxabicyclo[13.4.0]nonadeca-1(19),15,17-triene-2,8-dione
O=[SH](=O)c1cccc(c1)[S](=O)(=O)Nc2cccnn2	WN3	3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-~{n}-pyridazin-3-yl-benzenesulfonamide
Cc1cccc(NC(=O)[C@@H]2CCCN2)n1	WN4	n-(6-methylpyridin-2-yl)-l-prolinamide
C1CCc2nc(O[C@H]3CCOC3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5	WN5	(3m)-2-{[(3s)-oxolan-3-yl]oxy}-4-phenyl-3-(1h-tetrazol-5-yl)-6,7,8,9-tetrahydro-5h-cyclohepta[b]pyridine
C[C@H](N)[P](O)(=O)C[C@@H](CCc1ccccc1)C(O)=O	WN6	(2s)-2-{[(s)-[(1r)-1-aminoethyl](hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid
Cc1cncc(NCc2ccncc2)c1	WN7	5-methyl-n-[(pyridin-4-yl)methyl]pyridin-3-amine
C[C@H]1CCCC(=O)[C@@H](O)[C@@H](O)CCCOc2cc(O)cc(O)c2C(=O)O1	WN8	(6~{s},7~{s},12~{s})-12-methyl-6,7,16,18-tetrakis(oxidanyl)-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),15,17-triene-8,14-dione
CC(C)[C@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	WN9	[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2s)-2-azanyl-3-methyl-butanoate
Cn1nnnc1NCc2ccccc2C	WNA	1-methyl-n-[(2-methylphenyl)methyl]-1h-tetrazol-5-amine
OC(=O)[C@H]1C[C@@H]1c2cc3ccccc3n2Cc4cccc(Cl)c4	WNB	(1s,2s)-2-{1-[(3-chlorophenyl)methyl]-1h-indol-2-yl}cyclopropane-1-carboxylic acid
C[C@H]1CCCC(=O)[C@@H](O)[C@@H](O)CCOc2cc(O)cc(O)c2C(=O)O1	WNC	(5~{s},6~{s},11~{s})-11-methyl-5,6,15,17-tetrakis(oxidanyl)-2,12-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione
CC(C)(O)CNC1CCOCC1	WND	2-methyl-1-[(oxan-4-yl)amino]propan-2-ol
Cc1ccc2OC(=O)N(CCCCn3nnc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)c3F)c2c1	WNE	3-[4-(5-fluoro-4-{5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentyl}-1h-1,2,3-triazol-1-yl)butyl]-5-methyl-1,3-benzoxazol-2(3h)-one
Cc1cccc(OC[C@@H]2CCCC[C@@H]2C(O)=O)c1	WNF	(1s,2r)-2-[(3-methylphenoxy)methyl]cyclohexane-1-carboxylic acid
N(\C=C/c1ccccc1)c2[nH]c3ccccc3n2	WNG	n-[(z)-2-phenylethenyl]-1h-benzimidazol-2-amine
OC[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)C4CCNCC4	WNH	{(2r)-1-[(4m)-4-[1-(piperidin-4-yl)-1h-pyrazol-4-yl]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-2-yl}methanol
O=[W]123O[Ni]456O[W]789(=O)O[W]%10%11(=O)(O1)O[W]%12%13(=O)(O2)O[W]%14%15%16(=O)O[W]%17(=O)(O4)(O3)O[W]%18%19(=O)(O[W]%20(=O)(O5)(O7)O[W]%21%22(=O)(O[W]%23(=O)(O%10)(O8)O[W](=O)(O%12)(O%14)(O%21)[O]%22%23[P@@](=[O]%11%13)([O]69%20)[O]%15%17%18)O%19)O%16	WNI	ni-substituted alpha-keggin
C1C[C@H](CN1)CNc2ccccn2	WNJ	n-{[(3r)-pyrrolidin-3-yl]methyl}pyridin-2-amine
CC(C)(C)n1cc(c2ccnc(NCCCN[S](=O)(=O)c3ccc(O)cc3)c2)c(n1)c4cccc(O)c4	WNK	n-[3-({(4p)-4-[(3m)-1-tert-butyl-3-(3-hydroxyphenyl)-1h-pyrazol-4-yl]pyridin-2-yl}amino)propyl]-4-hydroxybenzene-1-sulfonamide
CCC1=C(NC(=S)N(C)C1=O)c2cccc(OC)c2	WNL	(6m)-5-ethyl-6-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1h)-one
N[C@H]1CCN(C1)[S](=O)(=O)c2ccccc2	WNM	(3s)-1-(phenylsulfonyl)pyrrolidin-3-amine
O=C(NCc1cccc(OCCSc2n[nH]cn2)c1)C3=Nc4ccccc4C(=O)N3	WNN	4-oxo-n-{3-[2-(1h-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide
CCN1CCN[C@H]1c2cccc(n2)c3ccccn3	WNO	2-[(2~{r})-1-ethylimidazolidin-2-yl]-6-pyridin-2-yl-pyridine
FC(F)(F)C(=O)Nc1cccc(Cl)c1	WNP	n-(3-chlorophenyl)-2,2,2-trifluoroacetamide
CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)C(N)=O	WNQ	4-(4-methylpiperazine-1-sulfonyl)benzamide
OC(=O)c1cccc(COc2ccccc2c3ccccc3)c1	WNR	3-{[([1,1'-biphenyl]-2-yl)oxy]methyl}benzoic acid
CCCC(=O)Nc1cccnc1Cl	WNS	n-(2-chloropyridin-3-yl)butanamide
COc1cc(O)c2C(=O)O[C@@H](C)CCCC(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1	WNT	(4~{s},9~{s},10~{s},12~{e})-16-methoxy-4-methyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraene-2,8-dione
NC1=Nc2n([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O)c(Sc5ccc(Cl)cc5)nc2C(=O)N1	WNU	2-(~2~h_2_)amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2s,4ar,6r,7r,7as)-2-hydroxy-7-(~2~h)hydroxy-2-oxotetrahydro-2h,4h-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl](~2~h)-1,9-dihydro-6h-purin-6-one
CN(C)C(=O)c1cccc(C)c1C	WNV	n,n,2,3-tetramethylbenzamide
Cc1ccc(cc1)[S](=O)(=O)NC(=O)N[C@@H]2C[C@H]3C[C@@H]2[C@@H]4CCC[C@H]34	WNW	4-methyl-n-{[(3ar,4r,5r,7r,7ar)-octahydro-1h-4,7-methanoinden-5-yl]carbamoyl}benzene-1-sulfonamide
COC(=O)C[C@@H]1N=C(c2ccc3cc[nH]c3c2)c4cc(OC)ccc4n5c(C)nnc15	WNX	methyl [(4s,6p,10am)-6-(1h-indol-6-yl)-8-methoxy-1-methyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CC(=O)N1CCN(CC1)c2ccc(Cl)cc2	WNY	1-[4-(4-chlorophenyl)piperazin-1-yl]ethan-1-one
CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCC	WNZ	(2r)-3-{[(r)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(dodecanoyloxy)propyl dodecanoate
C[C@H]1C[C@@H]2[C@@H](C[C@]1(O)CC(O)=O)C(C)(C)CCC2(C)C	WO0	[(2s,3s,4ar,8ar)-2-hydroxy-3,5,5,8,8-pentamethyldecahydronaphthalen-2-yl]acetic acid
CN1CCC[C@H](C1)OC(=O)c2occc2	WO1	(3r)-1-methylpiperidin-3-yl furan-2-carboxylate
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[P@@]23O[W]456O[W]78O[W]9%10O[W]%11%12O[W]%13(O7)O[W]%14%15(O[P@@]%16%17O[W]%18%19(O%11)O[W]%20%21O[W]%22%23O[W]1(O9)(O%18)O[W]%24%25(O%22)O[W]%26(O%10)(O8)O[W](O4)(O[W](O2)(O%23)(O5)O[W](O%16)(O%20)(O%14)O[W]%27%28(O%15)O[W]%29(O%12)(O%13)O[W](O%21)(O%19)(O%27)[O]%17%28%29)(O%24)[O]3%25%26)O6	WO2	octadecatungstenyl diphosphate
O=[W+3]12(=O)(=O)O[W-3]3(=O)(=O)(=O)O[W](=[O]13)(=O)(=O)(=O)O2	WO3	tri-tungsten(vi) oxide complex
[O-][W]([O-])(=O)=O	WO4	tungstate(vi)ion
O[W](O)(O)(O)O	WO5	tungstate(vi) ion
[O-][W]([O-])([O-])=O	WO6	trioxido(oxo)tungsten
CC(=O)N1CCCNCC1	WO7	1-(1,4-diazepan-1-yl)ethan-1-one
CN1C(=O)N([C@@H]2CCC(=O)NC2=O)c3ccc(cc13)C4CCN(CC4)C(=O)Nc5cccc(C[S](=O)(=O)N6CC[C@@H](CC6(C)C)Nc7cccc(c7)c8sc(C(O)=O)c(OCC(O)=O)c8Cl)c5	WO8	(5p)-3-(carboxymethoxy)-4-chloro-5-(3-{[(4s)-1-({3-[(4-{1-[(3r)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-2,3-dihydro-1h-benzimidazol-5-yl}piperidine-1-carbonyl)amino]phenyl}methanesulfonyl)-2,2-dimethylpiperidin-4-yl]amino}phenyl)thiophene-2-carboxylic acid
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCC	WO9	(2r)-3-{[(r)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(dodecanoyloxy)propyl heptadecanoate
CN[C@H]1CCCN(C1=O)c2ccccc2	WOA	(3s)-3-(methylamino)-1-phenylpiperidin-2-one
OC(=O)c1cc(c(OCC(F)(F)F)nc1C(F)(F)F)c2ccc(Cl)cc2	WOB	5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
CC(C)(CC(O)=O)C(O)=O	WOC	2,2-dimethylbutanedioic acid
C1C[C@H](CN1)c2onc(n2)C3CC3	WOD	3-cyclopropyl-5-[(3r)-pyrrolidin-3-yl]-1,2,4-oxadiazole
COc1ccccc1c2cc(Cl)nc(N)n2	WOE	4-chloro-6-(2-methoxyphenyl)pyrimidin-2-amine
CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCN(CC5)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O	WOF	8-(4-beta-d-glucopyranuronosylpiperazin-1-yl)-5-(methylamino)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline
CCCCC(/C)=C/CO[P](O)(O)=O	WOG	(2e)-3-methylhept-2-en-1-yl dihydrogen phosphate
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)CCl	WOH	benzyl {(2s)-1-[2-(3-amino-3-oxopropyl)-2-(chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl}carbamate (non-preferred name)
Cc1nc(nc(Sc2ccc(F)cc2)c1C(O)=O)c3ccccc3	WOI	4-[(4-fluorophenyl)sulfanyl]-6-methyl-2-phenylpyrimidine-5-carboxylic acid
C[C@H]1CN(CC[C@H]1N)[S](C)(=O)=O	WOJ	(3s,4r)-3-methyl-1-(methylsulfonyl)piperidin-4-amine
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)c4sc5ccc(F)cc5n4)C2(C)C	WOK	(1r,2s,5s)-n-{(1s,2s)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)C(=C[C@H]23)c5cccnc5	WOL	12-(pyridin-3-yl)-8alpha,10alpha,13alpha,14beta-androsta-4,11-diene-3,17-dione
Nc1c(Cl)c(Cl)nc(C(O)=O)c1Cl	WOM	picloram
Oc1nc(S)nnc1Cc2ccc3OCOc3c2	WON	6-[(2h-1,3-benzodioxol-5-yl)methyl]-3-sulfanyl-1,2,4-triazin-5-ol
OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	WOO	beta-l-allopyranose
CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[C@H](C(=O)NCc3ccccc3)c4ccccc4	WOP	5-[[methyl-[[(1s)-2-oxidanylidene-1-phenyl-2-[(phenylmethyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid
CN1CCC2=C(C1)c3ccccc3Cc4ccccc24	WOQ	setiptiline
CC(C)N(C)[S](=O)(=O)Nc1cc(C)ccc1O	WOR	n'-(2-hydroxy-5-methylphenyl)-n-methyl-n-(propan-2-yl)sulfuric diamide
Cc1cc(N)nc(CCc2cncc(c2)N3CCOCC3)c1	WOS	4-methyl-6-[2-(5-morpholin-4-ylpyridin-3-yl)ethyl]pyridin-2-amine
[NH3+]c1ccccc1	WOT	phenylazanium
Cc1noc(n1)c2c(NC(=O)[C@H]3CCCC[C@H]3C(O)=O)sc4CCCCc24	WOU	(1r,2s)-2-{[(3m)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
Cc1ccc(C)n1c2ccc(O)cc2C(O)=O	WOV	2-(2,5-dimethyl-1h-pyrrol-1-yl)-5-hydroxybenzoic acid
Cc1ccccc1CN([C@H]2CCN(C2)[S](C)(=O)=O)c3ccc(C#N)c(Cl)c3	WOW	2-chloro-4-{(2-methylbenzyl)[(3s)-1-(methylsulfonyl)pyrrolidin-3-yl]amino}benzonitrile
Cc1ccsc1C2=NO[C@@]3(CCCN(Cc4c(F)cccc4F)C3=O)C2	WOX	(5~{s})-9-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-10-one
C1Cc2cncnc2N1	WOY	6,7-dihydro-5h-pyrrolo[2,3-d]pyrimidine
Cc1cc(O)cc2O[C@]3(C)Cc4cc5c(c(O)c4[C@@H](O3)c12)C(=O)c6c(O)cc(O)cc6C5(C)C	WOZ	(6r,16r)-3,11,13,15-tetrahydroxy-1,6,9,9-tetramethyl-6,7,9,16-tetrahydro-14h-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one
Cc1noc(n1)c2c(NC(=O)[C@@H]3CCCC[C@@H]3C(O)=O)sc4CCCCc24	WP0	(1r,2r)-2-{[(3m)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
CC1(C)Cc2cccc(C(N)=O)c2O1	WP1	2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
Cc1ccsc1C2=NO[C@@]3(CCN(Cc4c(F)cccc4F)C3=O)C2	WP2	(5~{s})-7-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-6-one
CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(F)c4	WP3	n~5~-[(2p,4s)-2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-n~4~,n~4~,1-trimethyl-1h-pyrazole-4,5-dicarboxamide
C1C[C@H](CN1)NCc2ccccc2	WP4	(3r)-n-benzylpyrrolidin-3-amine
COC(=O)CN1[C@@H](c2ccccc2)c3cc(Br)ccc3N=C1C	WP5	methyl [(4s)-6-bromo-2-methyl-4-phenylquinazolin-3(4h)-yl]acetate
CC1=Nc2ccc(Cl)cc2[C@@H](N1Cc3ccccc3)c4ccccc4	WP6	(4s)-3-benzyl-6-chloro-2-methyl-4-phenyl-3,4-dihydroquinazoline
CC1=Nc2ccc(Cl)cc2[C@@H](N1CCN3CCN(CC3)C(=O)c4occc4)c5ccccc5	WP7	(4s)-6-chloro-3-{2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]ethyl}-2-methyl-4-phenyl-3,4-dihydroquinazoline
Cn1nccc1N[S](=O)(=O)c2cc(C)c(Cl)cc2C	WP8	4-chloro-2,5-dimethyl-n-(1-methyl-1h-pyrazol-5-yl)benzene-1-sulfonamide
CC(C)(CO[P](O)(=O)OC[C@H](N)C=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N	WP9	~{s}-[2-[3-[[(2~{r})-4-[[(2~{s})-2-azanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-azanylbenzenecarbothioate
CO[C@@H]([C@H](N)C(O)=O)c1ccccc1	WPA	(betar)-beta-methoxy-l-phenylalanine
Cn1cc(c2ccc(NC(=O)[C@H](O)c3cccc(F)c3)cc2C)c4c(N)ncnc14	WPB	(2r)-n-[(4m)-4-(4-amino-7-methyl-7h-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
c1ccc2c(c1)C3=NC4=[N@@+]5C(=Nc6n7c(N=C8c9ccccc9C%10=[N@+]8[Fe]57N3C2=N%10)c%11ccccc6%11)c%12ccccc4%12	WPC	[29h,31h-phthalocyaninato(2-)-kappa~4~n~29~,n~30~,n~31~,n~32~]iron
CCc1nc(N)nc(N)c1OCCCOc2cccc(C[C@H](C(F)F)C(O)=O)c2	WPD	(2s)-2-[(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid
CC1=Nc2ccc(Cl)cc2[C@@H](N1CCNC(=O)c3occc3)c4ccccc4	WPE	n-{2-[(4s)-6-chloro-2-methyl-4-phenylquinazolin-3(4h)-yl]ethyl}furan-2-carboxamide
CN(C)CCCN1[C@@H](c2ccc(C)cc2)c3cc(Cl)ccc3N=C1C	WPF	3-[(4s)-6-chloro-2-methyl-4-(4-methylphenyl)quinazolin-3(4h)-yl]-n,n-dimethylpropan-1-amine
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3CN(C[C@H]3OC[C@H](O)[P](O)(O)=O)C(=O)CC[P](O)(O)=O	WPG	(3-{(3r,4r)-3-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-4-[(2r)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl}-3-oxopropy l)phosphonic acid
CN(C)CCOc1ccc(cc1)c2oc3ncnc(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)c3c2	WPH	1-(4-{2-[(6-{4-[2-(dimethylamino)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
COc1cc(\C=C\CCCN2CCCN(CCC/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC	WPI	1,4-bis[(4e)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane
CCc1nc(N)nc(N)c1OCCCOc2cccc(C[C@@H](C(F)F)C(O)=O)c2	WPJ	(2r)-2-[(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid
Fc1cc2nc[nH]c2cc1Cl	WPK	6-chloro-5-fluoro-1h-benzimidazole
C[C@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O	WPL	(1~{s},3~{s},4~{r},5~{r})-3-methyl-1,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid
CN(CC(=O)NC1=CC(=O)N(C)C=C1)[S](=O)(=O)c2cc(C)cc3cn[nH]c23	WPM	n~2~-methyl-n~2~-[(5-methyl-1h-indazol-7-yl)sulfonyl]-n-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)glycinamide
ClCC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(Br)cc2	WPN	~{n}-[[1-(4-bromophenyl)sulfonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OCC=C)[C@@H](O)[C@H]3O	WPO	5'-o-{(s)-hydroxy[(prop-2-en-1-yl)oxy]phosphoryl}adenosine
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=O	WPP	piperacillin
CCOC(=O)c1ccsc1NC(=O)C2=C(CCC2)C(O)=O	WPQ	2-{[3-(ethoxycarbonyl)thiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
Cc1nn(CC2CC2)c(C)c1c3cncc(c3)c4ccnc5nc[nH]c45	WPR	7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-yl]-1~{h}-imidazo[4,5-b]pyridine
Cc1n[nH]c(N)c1C#N	WPS	5-amino-3-methyl-1h-pyrazole-4-carbonitrile
OC(=O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1	WPT	3-(4-{[(3-phenoxyphenyl)methyl]amino}phenyl)propanoic acid
Clc1ccc(cc1Cl)[C@H]2SC[C@H]3N2C(=O)NC3=O	WPU	(3r,4r,7as)-3-(3,4-dichlorophenyl)-1h,3h-imidazo[1,5-c][1,3]thiazole-5,7(6h,7ah)-dione
NCc1cncc(Br)c1	WPV	1-(5-bromopyridin-3-yl)methanamine
Fc1cc(ccc1Cl)[S](=O)(=O)N2CCC(CC2)CNC(=O)CCl	WPW	2-chloranyl-~{n}-[[1-(4-chloranyl-3-fluoranyl-phenyl)sulfonylpiperidin-4-yl]methyl]ethanamide
Cn1cc(c2ccc(NC(=O)[C@H](O)c3cccc(F)c3)cc2C)c4c(N)nc(C)nc14	WPX	(2r)-n-[(4m)-4-(4-amino-2,7-dimethyl-7h-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
CC(=O)Nc1sccn1	WPY	n-(1,3-thiazol-2-yl)acetamide
Cc1nnc(nc1O)c2ccccc2	WPZ	6-methyl-3-phenyl-1,2,4-triazin-5-ol
Fc1cc(ccc1Br)[S](=O)(=O)N2CCC(CC2)CNC(=O)CCl	WQ0	~{n}-[[1-(4-bromanyl-3-fluoranyl-phenyl)sulfonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide
Cc1ccncc1CO	WQ1	(4-methylpyridin-3-yl)methanol
Cn1cc(c2ccc(NC(=O)[C@H](O)c3cccc(c3)C(F)(F)F)cc2C)c4c(N)nc(C)nc14	WQ2	(2r)-n-[(4m)-4-(4-amino-2,7-dimethyl-7h-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide
Cc1noc(n1)c2ccc(Cl)cc2NC(=O)C3=C(CCC3)C(O)=O	WQ3	2-{[(2m)-5-chloro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
Cc1oc(N)c(n1)C#N	WQ4	5-amino-2-methyl-1,3-oxazole-4-carbonitrile
Fc1cc(ccc1C(F)(F)F)[S](=O)(=O)N2CCC(CC2)CNC(=O)CCl	WQ5	2-chloranyl-~{n}-[[1-[3-fluoranyl-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamide
C[C@H]1CCCN1C(=O)c2ccc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc3c2	WQ6	(2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2s)-2-methylpyrrolidin-1-yl]methanone
NCCN1C=CC=CC1=O	WQ7	1-(2-aminoethyl)pyridin-2(1h)-one
OC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c3sc4ccccc4n3	WQ8	(1r,2r,3r,4s)-3-(1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
Fc1cc(ccc1Br)[S](=O)(=O)N2CC[C@@]3(CCN(C3)C(=O)CCl)C2	WQ9	1-[(5~{r})-2-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-2,7-diazaspiro[4.4]nonan-7-yl]-2-chloranyl-ethanone
Nc1cnc2n[nH]cc2c1	WQA	2h-pyrazolo[3,4-b]pyridin-5-amine
CCCCCCN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c2ccccc2	WQB	n-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-n-hexylbenzenesulfonamide
COc1cccc(SCc2scc(n2)C(O)=O)c1	WQC	2-{[(3-methoxyphenyl)sulfanyl]methyl}-1,3-thiazole-4-carboxylic acid
O[C@@H]1[C@@H](O)[C@H](OC[C@@H]1NC=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	WQD	udp-4-deoxy-4-formamido-beta-l-arabinopyranose
Fc1cc(ccc1Br)[S](=O)(=O)N2CCCC3(CN(C3)C(=O)CCl)C2	WQE	1-[8-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](C=C)C(O)=O)c1O	WQF	(2s)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]but-3-enoic acid
O=C1NC=Nc2ccccc12	WQG	quinazolin-4(3h)-one
Cc1ccc(Cc2[nH]nnn2)cc1Oc3ccccc3	WQH	5-[(4-methyl-3-phenoxyphenyl)methyl]-1h-tetrazole
ClCC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(I)cc2	WQI	2-chloranyl-~{n}-[[1-(4-iodophenyl)sulfonylpiperidin-4-yl]methyl]ethanamide
Nc1cnc2CCOCc2c1	WQJ	7,8-dihydro-5h-pyrano[4,3-b]pyridin-3-amine
CN[S](=O)(=O)c1ccc(Nc2ncc3ccc(cc3n2)C(=O)N4CCC[C@@H]4C)c(C)c1	WQK	n,3-dimethyl-4-({7-[(2s)-2-methylpyrrolidine-1-carbonyl]quinazolin-2-yl}amino)benzene-1-sulfonamide
COc1ccc(CN2C(=O)NC(=O)[C@](CC=C)(C(C)C)C2=O)cc1	WQL	(5s)-1-[(4-methoxyphenyl)methyl]-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
CNC(=O)[C@H]1C=CC(=O)N=C1	WQM	(3s)-n-methyl-6-oxo-3,6-dihydropyridine-3-carboxamide
ClCC(=O)N1CC2(C1)CN(CCO2)[S](=O)(=O)c3ccc(Br)cc3	WQN	1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone
Nc1ccc(c(O)c1)C(=O)O[C@@H]2[C@H](Cc3ccccc23)C(O)=O	WQO	(1r,2s)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1h-indene-2-carboxylic acid
CC(=O)N[C@H]([C@@H](O)C[C@@H](O[P](O)(O)=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO	WQP	5-(acetylamino)-3,5-dideoxy-2-o-phosphono-d-erythro-l-manno-nononic acid
Cc1onc(C)c1C2=C(C)N(C(=O)C(=C2)C(=O)NCc3ccc(cc3)[S](C)(=O)=O)c4cccc(Cl)c4	WQQ	1-(3-chlorophenyl)-5-(3,5-dimethylisoxazol-4-yl)-6-methyl-n-[4-(methylsulfonyl)benzyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC3	WQR	3beta-hydroxy-10alpha,13alpha-lanosta-8,24-dien-30-al
OC(=O)C[C@@H]1C(=O)Nc2ccc(F)cc12	WQS	2-[(3s)-5-fluoranyl-2-oxidanylidene-1,3-dihydroindol-3-yl]ethanoic acid
ClCC(=O)N1CC2(C1)CN(CCO2)[S](=O)(=O)c3ccc(I)cc3	WQT	2-chloranyl-1-[8-(4-iodophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]ethanone
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc2cccc(CNc3ccc(cc3[N+]([O-])=O)N4CCOCC4)c2	WQU	(2r,3r,4r,5s)-2-(hydroxymethyl)-1-[(3-{[4-(morpholin-4-yl)-2-nitroanilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
CC(=O)NC1=CC(=CNC1=O)Br	WQV	n-(5-bromo-2-oxo-1,2-dihydropyridin-3-yl)acetamide
Clc1cc2cc(ccc2nc1N3CC[NH2+]CC3)N4CC[NH2+]CC4	WQW	3-chloranyl-2,6-di(piperazin-4-ium-1-yl)quinoline
Fc1cc(ccc1Br)[S](=O)(=O)N2CCOC3(CN(C3)C(=O)CCl)C2	WQX	1-[8-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone
NCc1cnc2ccccc2c1	WQY	1-(quinolin-3-yl)methanamine
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc2cccc(CNc3cc(cc(c3)C4=COCCO4)C#N)c2	WQZ	(3p)-3-(5,6-dihydro-1,4-dioxin-2-yl)-5-{[(3-{[(2r,3r,4r,5s)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)methyl]amino}benzonitrile
C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCO	WR1	nalpha-[(benzyloxy)carbonyl]-n-[(1r)-4-hydroxy-1-methyl-2-oxobutyl]-l-phenylalaninamide
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CNC(=O)c1sccn1)C(=O)NO)C(C)(C)C	WR2	(2r,3r)-n^1^-[(1s)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-n^4^-hydroxy-2-(2-methylpropyl)-3-{[(1,3-thiazol-2-ylcarbonyl)amino]methyl}butanediamide
CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OC[C@H](O)CO	WR6	[(2~{r})-1-[[(2~{r})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-3-undecanoyloxy-propan-2-yl] tricosanoate
Cc1ncc(n1CCOC(=O)N[C@@H](Nc2ncccn2)C(Cl)(Cl)Cl)[N+]([O-])=O	WR7	2-(2-methyl-5-nitro-1h-imidazol-1-yl)ethyl [(1r)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate
CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCNCC5	WR8	n-methyl-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-amine
NC(=O)C[C@H](NC(=O)[C@H]1CCCN1C(=O)C2(CC2)c3ccc(OCC4CC4)cc3)C=C	WR9	n-[(3s)-5-amino-5-oxopent-1-en-3-yl]-1-{1-[4-(cyclopropylmethoxy)phenyl]cyclopropane-1-carbonyl}-l-prolinamide
CC1(C)N=C(N)N=C(N)N1OCCCOc2cc(Cl)c(Cl)cc2Cl	WRA	6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine
CC1(C)N=C(N)N=C(N)N1OCCCOc2ccc(Br)cc2	WRB	1-[3-(4-bromo-phenoxy)-propoxy]-6,6-dimethyl-1.6-dihydro-[1,3,5]triazine-2,4-diamine
CC(C)(C)CC(=O)N[C@@H](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2	WRC	n-[(1r)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-3,3-dimethylbutanamide
N[C@@H]1CCCc2c(O)cccc12	WRD	(5r)-5-amino-5,6,7,8-tetrahydronaphthalen-1-ol
C[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(CC(=O)N4CCNCC4)c3	WRE	2-[(4p)-4-{2-[(2s)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl}-1h-pyrazol-1-yl]-1-(piperazin-1-yl)ethan-1-one
C[n+]1ccc(cc1)c2ccccc2	WRF	1-methyl-4-phenylpyridin-1-ium
CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(O)=O	WRG	(2s)-2-[[(2s)-2-acetamido-5-[[n-(methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-methyl-amino]-3-phenyl-propanoic acid
CCCNC(=O)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)OC	WRH	methyl (2s)-1-[(2s,3s)-3-methyl-2-[[(3s)-3-oxidanyl-4-oxidanylidene-4-(propylamino)butanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate
Cc1cc(N)nc2cc(ccc12)c3ccc4CCCC[C@H](N)c4c3	WRI	(7m)-7-[(9s)-9-amino-6,7,8,9-tetrahydro-5h-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine
NC(=O)C1=Cc2ccccc2OC1	WRJ	2h-1-benzopyran-3-carboxamide
CC1=C(CCC(O)=O)\C2=C\C3=[N+](CC(=O)Cc4ccccc4)C(=C\c5n6[Fe][N@@]2C1=CC7=NC(=Cc6c(C)c5C=C)C(=C7C)C=C)/C(=C3CCC(O)=O)C	WRK	[2,18-bis(2-carboxyethyl)-7,12-diethenyl-3,8,13,17-tetramethyl-21-(2-oxo-3-phenylpropyl)porphyrin-21-iumato(2-)-kappa~3~n~22~,n~23~,n~24~]iron(2+)
C[C@H](N1C[C@H](CO)[C@H]2CCC[C@H](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)C1=O)c4ccccn4	WRL	(1~{s},5~{s},6~{r})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-[(1~{s})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
CNC(=O)Cn1cnc2ccccc12	WRM	2-(1h-benzimidazol-1-yl)-n-methylacetamide
Oc1cccc2ccc(nc12)C#N	WRN	8-hydroxyquinoline-2-carbonitrile
OC(=O)C1=C(CCc2cccc(c2)C(F)(F)F)C(=O)NC(=O)N1	WRO	2,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
C[C@@H](O)C(C)(C)n1cc([C@@H](O)[C@H](N)C(O)=O)c2ccccc12	WRP	(betar)-beta-hydroxy-1-[(3r)-3-hydroxy-2-methylbutan-2-yl]-l-tryptophan
COc1cc(OC)nc(NC(=O)N[S](=O)(=O)N(C)[S](C)(=O)=O)n1	WRQ	n-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}-n-methylmethanesulfonamide
C[C@H](O)C[C@H](c1ccccc1)C2=C(O)c3ccccc3OC2=O	WRR	4-hydroxy-3-[(1s,3r)-3-hydroxy-1-phenylbutyl]-2h-chromen-2-one
C[C@@H](O)C[C@@H](c1ccccc1)C2=C(O)c3ccccc3OC2=O	WRS	4-hydroxy-3-[(1s,3s)-3-hydroxy-1-phenylbutyl]-2h-chromen-2-one
OCCCN1CCN2CCN(CC1)Cc3cccc4C(=O)O[Tb+3]5(OC(=O)c6cccc(C2)[n+]56)[n+]34	WRT	tbxo4-oh
CN1CCN2[C@H](C1)c3ccccc3Cc4ccccc24	WRU	mianserin
C[C@@H](CO)NC(=O)Nc1ccc(C)c(F)c1	WRV	n-(3-fluoro-4-methylphenyl)-n'-[(2s)-1-hydroxypropan-2-yl]urea
OC(=O)c1ccc(cc1)c2cc(cc(c2)c3ccc(cc3)C(O)=O)c4ccc(cc4)C(O)=O	WRW	4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
Fc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccc(F)cc3)C(=O)NCc4cccnc4)cc1	WRX	(2~{s})-1-[(4-fluorophenyl)methylsulfonyl]-~{n}-[(2~{s})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide
CNC(=O)c1cc2ccc(F)cc2nc1C	WRY	7-fluoro-n,2-dimethylquinoline-3-carboxamide
CCC(=O)Nc1ccc(cc1)C(=O)NCc2ccc(Cl)cc2Cl	WRZ	n-[(2,4-dichlorophenyl)methyl]-4-propanamidobenzamide
CC1(C)Oc2ncnc(N)c2N=C1c3ccc(cc3)[C@H]4CC[C@@H](CC4)CC(O)=O	WS0	{(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7h-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid
OC[C@@H]1O[C@@H](OCc2cccc(n2)C(=O)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@H](O)[C@H](O)[C@@H]1O	WS1	6-(1-beta-d-glucopyranosyloxymethyl)-n-(5'-deoxyluridine-5'-yl)picolinamide
OC[C@H]1O[C@@H](OCc2cccc(n2)C(=O)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@@H](O)[C@@H](O)[C@H]1O	WS2	6-(1-beta-d-galactopyranosyloxymethyl)-n-(5'-deoxyluridine-5'-yl)picolinamide
OC[C@H]1O[C@H](OCc2cccc(n2)C(=O)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@H](O)[C@@H](O)[C@H]1O	WS3	5'-deoxy-5'-[({6-[(alpha-d-galactopyranosyloxy)methyl]pyridin-2-yl}carbonyl)amino]uridine
Cn1cc(cn1)C(=O)Nc2ccc(O)cc2	WS4	n-(4-hydroxyphenyl)-1-methyl-1h-pyrazole-4-carboxamide
CC(C)C[C@H](NC(=O)[C@@H]1CCCCN1[S](=O)(=O)Cc2ccc(F)cc2)C(=O)NCc3cccnc3	WS5	(2~{s})-1-[(4-fluorophenyl)methylsulfonyl]-~{n}-[(2~{s})-4-methyl-1-oxidanylidene-1-(pyridin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide
C[C@]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O	WS6	(9as)-2-amino-9a-methyl-8,9,9a,10-tetrahydrobenzo[g]pteridine-4,6(3h,7h)-dione
C[C@]12CCCCC1=NC3=C(N2)N=C(N)NC3=O	WS7	(9as)-2-amino-9a-methyl-6,7,8,9,9a,10-hexahydrobenzo[g]pteridin-4(3h)-one
COc1cc(OC)cc(c1)B(O)O	WS8	(3,5-dimethoxyphenyl)boronic acid
NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C2(CC2)c3ccc(OC(F)(F)F)cc3)\C=C/c4occn4	WS9	n-[(1e,3r)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-en-3-yl]-1-{1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carbonyl}-l-prolinamide
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[S](=O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45	WSA	5'-o-[(l-tryptophylamino)sulfonyl]adenosine
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O	WSB	5'-o-[(s)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]uridine
CC(=O)C1=NC2=C(NC1(C)C)N=C(N)NC2=O	WSD	6-acetyl-2-amino-7,7-dimethyl-7,8-dihydropteridin-4(3h)-one
CCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCC(C)C)OC(=O)CCCCCCC	WSF	(2r)-3-{[(s)-hydroxy(3-methylbutoxy)phosphoryl]oxy}-2-(octanoyloxy)propyl decanoate
CCn1cc(NC(=O)c2ccc(F)cc2)cn1	WSG	n-(1-ethyl-1h-pyrazol-4-yl)-4-fluorobenzamide
Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c4ccccc4)c5ccccc5n12	WSH	benzyl [(4r)-1-methyl-6-phenyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
OC(=O)c1ccccc1N[S](=O)(=O)c2cccc(c2)C(=O)Nc3ccc(Cl)cc3	WSI	2-[[3-[(4-chlorophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid
CN1N(C(=O)C(=C1C)N[S](C)(=O)=O)c2ccccc2	WSJ	n-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1h-pyrazol-4-yl)methanesulfonamide
CN(C)C[C@H](O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13	WSK	(2s)-1-(3,6-dibromo-9h-carbazol-9-yl)-3-(dimethylamino)propan-2-ol
N[C@H](CO)Cn1nnc(n1)c2ccc(Oc3ncc(Cl)cc3F)cc2	WSL	(2s)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol
NCCCN1C(=O)COc2ccccc12	WSM	4-(3-aminopropyl)-2h-1,4-benzoxazin-3(4h)-one
NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C2(CC2)c3ccc(OCc4ccc(F)cc4F)cc3)C=N	WSN	n-[(2r)-4-amino-1-imino-4-oxobutan-2-yl]-1-(1-{4-[(2,4-difluorophenyl)methoxy]phenyl}cyclopropane-1-carbonyl)-l-prolinamide
CCC[C@H](C)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(C)ccc3OC)C(C)(C)C	WSO	(1p)-n-(5-tert-butyl-2-{[(2s)-pentan-2-yl]oxy}phenyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1h-1,2,3-triazole-4-carboxamide
CC1=NCCC[C@@]12CCCCC23OCCO3	WSP	spiroimine (-)-4 s
O=[Mo]1234O[Mo]56(=O)(=O)O[Mo]78(=O)(=O)O[Mo](=O)(=O)(=O)([O+]1[Mo]9%10(=O)(=O)O[Mo]%11%12(=O)([O+]5[Mo]%13(=O)(=O)(=O)O[Mo](=O)(=O)(O9)([O+]%11%13)[O++]2%10%12)[O++]367)[O+]48	WSQ	octamolybdate
C[C@H](CCC(=O)CF)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O	WSR	(1r,3as,3br,5ar,7r,9as,9bs,11ar)-1-[(2r)-6-fluoro-5-oxohexan-2-yl]-9a,11a-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-7-yl hydrogen sulfate (non-preferred name)
CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC	WSS	tri(methyl)-[2-[[(2~{r})-2-[(~{z})-octadec-9-enoyl]oxy-3-[(~{e})-1-oxidanylideneoctadec-9-enoxy]propoxy]-oxidanyl-phosphoryl]oxyethyl]azanium
Oc1ccc(cc1)[C@@H]2Oc3cccc(O)c3[C@@H]4CCC[C@H]24	WST	(3as,4r,9br)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol
COc1cc(Nc2oc(cn2)c3ccccc3CN(C)C(=O)CN)ccc1c4ocnc4	WSV	2-azanyl-~{n}-[[2-[2-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]amino]-1,3-oxazol-5-yl]phenyl]methyl]-~{n}-methyl-ethanamide
C[S](=O)(=O)c1cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)cc(c1)c4cccnn4	WSW	(2r,3r,4r,5s)-2-(hydroxymethyl)-1-{[3-({[(5m)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol
CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(C)(C)C	WSX	(1p)-n-(5-tert-butyl-2-{[(3s)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1h-1,2,3-triazole-4-carboxamide
Cc1nn(CCC(O)=O)c(C)n1	WSY	3-(3,5-dimethyl-1h-1,2,4-triazol-1-yl)propanoic acid
C[S](=O)(=O)c1cc(Br)cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)c1	WT0	(2r,3r,4r,5s)-1-[(3-{[3-bromo-5-(methanesulfonyl)anilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)c(OC)cc3OC)C(C)(C)C	WT1	(1p)-n-(5-tert-butyl-2-{[(3s)-hexan-3-yl]oxy}phenyl)-5-methyl-1-(2,4,5-trimethoxyphenyl)-1h-1,2,3-triazole-4-carboxamide
N[C@@H](CCCNC(=N)C=O)C(O)=O	WT2	(s)-2-amino-5-(2-oxoacetimidamido)pentanoic acid
COc1cc(ccc1F)c2cnc3Nc4cccc(c4)[S](=O)(=O)NCCCNc2n3	WT3	6-(4-fluoranyl-3-methoxy-phenyl)-13$l^{6}-thia-2,4,8,12,19-pentazatricyclo[12.3.1.1^{3,7}]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
CSC[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O	WT4	n-[(5s)-5-amino-5-carboxypentanoyl]-l-homocysteyl-s-methyl-d-cysteine
Cc1cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)n2)cc(c1)c4[nH]ccc4	WT5	(2r,3r,4r,5s)-2-(hydroxymethyl)-1-{[6-({[(5m)-3-methyl-5-(1h-pyrrol-2-yl)phenyl]amino}methyl)pyridin-2-yl]methyl}piperidine-3,4,5-triol
C=CC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCCC2	WT6	~{n}-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CCCCO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	WT7	5'-o-[(s)-butoxy(hydroxy)phosphoryl]adenosine
C[C@H](O)[C@H](NC(C)=O)[C@@H]1O[C@](O)(C[C@H](O)[C@@H]1NC(C)=N)C(O)=O	WT8	 7-acetamido-5-acetimidoyl-3,5,7,9-tetradeoxy-l-glycero-l-manno-nonulosonic aci
CCO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	WTA	5'-o-[(s)-ethoxy(hydroxy)phosphoryl]adenosine
COc1cccc(NC(=O)[C@@H]2CCCN2[S](=O)(=O)c3ccc(NC(=O)C=C)cc3)c1	WTB	(2~{s})-~{n}-(3-methoxyphenyl)-1-[4-(prop-2-enoylamino)phenyl]sulfonyl-pyrrolidine-2-carboxamide
O=C1NC(=Nc2n(ncc12)C3CCCC3)Cc4ccccc4	WTC	6-benzyl-1-cyclopentyl-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3c(F)cccc3F)ccc1O	WTD	2-(2,6-difluorophenyl)-5-hydroxy-n-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCCO3)/C=C4/CCOC4=O	WTE	n-[(benzyloxy)carbonyl]-4-fluoro-l-phenylalanyl-n-[(2s,3z)-1-[(2s)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-l-leucinamide
CC[S](=O)(=O)c1ccccc1C(=O)N2CCN(C[C@@H]2C)c3sc4cc(F)ccc4n3	WTF	[2-(ethylsulfonyl)phenyl][(2s)-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]methanone
COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccccc3F)ccc1O	WTG	2-(2-fluorophenyl)-5-hydroxy-n-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
NC(=O)c1ccc(cc1)c2cc(cnc2N)c3scc4OCCOc34	WTI	4-[2-amino-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridin-3-yl]benzamide
CN(C)CCNC(=O)c1cc(cnc1N)c2scc3OCCOc23	WTJ	2-amino-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-n-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
CCC(=O)Nc1ccc(c(OC)c1)[S](=O)(=O)N2CCCC2	WTK	~{n}-(3-methoxy-4-pyrrolidin-1-ylsulfonyl-phenyl)propanamide
COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3F)ccn1	WTM	2-(2-fluorophenyl)-5-hydroxy-n-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CN[C@@H]1COc2n(C1)ncc2[S](=O)(=O)NC(=O)Nc3c4CCCc4cc5CCCc35	WTN	(6s,8r)-n-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5h-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
CCC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCC[C@H]2C(=O)OC	WTO	methyl (2~{s})-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxylate
CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2	WTP	5-chloro-n~2~-[4-(4-methylpiperazin-1-yl)phenyl]-n~4~-{[(2r)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine
Oc1cccc(O)n1	WTQ	pyridine-2,6-diol
CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)[C@H]2C=C(C)C3=O)[C@@H]4C(C)(C)[C@]14OC(=O)CCC	WTS	phorbol 12,13-dibutyrate
OC(=O)C[C@H]1CC[C@@H](CC1)c2ccc(cc2)c3ccc4nc(cn4c3)C(=O)NCc5ccc(OC(F)(F)F)cc5	WTT	[(1s,4r)-4-{4-[(4s)-2-({[4-(trifluoromethoxy)phenyl]methyl}carbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl}cyclohexyl]acetic acid
CCC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCCC2	WTU	~{n}-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C[C@H]3CCCO3)C[C@@H]4CCOC4=O	WTV	n-[(benzyloxy)carbonyl]-4-fluoro-l-phenylalanyl-n-{(2r)-1-[(2r)-oxolan-2-yl]-3-[(3r)-2-oxooxolan-3-yl]propan-2-yl}-l-leucinamide
C[C@@H](O)[C@@](C)(O)C(O)=O	WTZ	(2r,3r)-2,3-dihydroxy-2-methylbutanoic acid
OC(=O)c1ccc(cc1)c2cccc(c2)c3ccc(cc3)C(O)=O	WU0	4-[3-(4-carboxyphenyl)phenyl]benzoic acid
COc1ccc(CCc2nc3cc(ccn3c2NC4CCCCC4)c5c(C)onc5C)cc1Cl	WU1	2-[2-(3-chloranyl-4-methoxy-phenyl)ethyl]-~{n}-cyclohexyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-3-amine
CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(C)c(OC)cc3OC)C(C)(C)C	WU2	(1p)-n-(5-tert-butyl-2-{[(3s)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1h-1,2,3-triazole-4-carboxamide
CCCCCCCCCCCCS[C@@H](C)C(O)=O	WU3	(2s)-2-dodecylsulfanylpropanoic acid
C[C@H]1CCC[C@@]23C[C@@H]4C(C)(C)c5[nH]c6c(CC=C(C)C)cccc6c5C[C@]4(CN12)NC3=O	WU4	(6ar,7as,11s,13as)-6,6,11-trimethyl-4-(3-methylbut-2-en-1-yl)-6,6a,7,8,9,10,11,14-octahydro-5h,13h-13a,7a-(epiminomethano)quinolizino[2,3-b]carbazol-16-one
C[C@H](CCC(=O)CF)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	WU5	(5r)-1-fluoro-5-[(1r,3as,3br,5ar,7r,9as,9bs,11ar)-7-hydroxy-9a,11a-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-1-yl]hexan-2-one (non-preferred name)
CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(=O)OC	WU6	methyl 3-{[(1p)-1-(2,5-dimethoxyphenyl)-5-methyl-1h-1,2,3-triazole-4-carbonyl]amino}-4-{[(3s)-hexan-3-yl]oxy}benzoate
CCCCCCCCCCCCC\C=C\[C@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCCCC	WU7	(4s,7s,17z)-4-hydroxy-7-[(1s,2e)-1-hydroxyhexadec-2-en-1-yl]-n,n,n-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphahexacos-17-en-1-aminium
CCCCCCCCCCCCSCC(C)(C)C(O)=O	WU8	3-dodecylsulfanyl-2,2-dimethyl-propanoic acid
C[C@H](CCC(=O)CF)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCCOCCOCC#C	WU9	(5r)-5-[(1r,3as,3br,5ar,7r,9as,9bs,11ar)-9a,11a-dimethyl-7-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)hexadecahydro-1h-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@@H](O)\C=C\CCCCCCCCCCCCC	WUA	(4r,7s)-4-hydroxy-7-[(1s,2e)-1-hydroxyhexadec-2-en-1-yl]-n,n,n-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium
OC(=O)[C@@H]1CC=CC2=Nc3ccccc3N[C@@H]12	WUB	(1r,10as)-1,2,10,10a-tetrahydrophenazine-1-carboxylic acid
COCCOCc1nn(C)c2c1CSCc3cc(CCc4cc(OCCCc5c6ccc(Cl)c2c6n(C)c5C(O)=O)c7ccc(F)cc7c4)n(C)n3	WUC	(15p)-17-chloro-33-fluoro-12-[(2-methoxyethoxy)methyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentaazaheptacyclo[27.7.1.1~4,7~.0~11,15~.0~16,21~.0~20,24~.0~30,35~]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
C/C=C(/C)C(=O)O[C@H]1C(=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@@H](O)[C@]12O)C3=O)C4(C)C)C	WUD	ingenol-3-angelate
OC(=O)[C@H](Cc1ccccc1)Oc2ccc(cc2)c3cccc4ccccc34	WUE	(2~{s})-2-(4-naphthalen-1-ylphenoxy)-3-phenyl-propanoic acid
CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe](Cc5ccccc5)[N@]6C(=CC7=NC(=Cc4c(C=C)c3C)C(=C7C=C)C)C(=C(CCC(O)=O)C6=C2)C	WUF	benzyl[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~n~21~,n~22~,n~23~,n~24~)di(propanoato)(2-)]iron
Cc1[nH]c(CN)c(C)n1	WUG	1-(2,4-dimethyl-1h-imidazol-5-yl)methanamine
CC1=C([O-])NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[C@H]4C[C@@H](O[C@@H]4CO[P](O)(O)=O)N5[C@@H]([C@H]12)C(=C([O-])NC5=O)C)O3	WUH	thymine dimer
C[C@@H]1C[C@](C1)(c2cccc(c2)C3=CC(=CN([C@H](C)c4cnn(C)c4)C3=O)C(F)(F)F)c5nncn5C	WUI	3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{r})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one
NC(=O)NCc1occc1	WUJ	n-[(furan-2-yl)methyl]urea
COC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c2cccc3ccccc23	WUK	methyl 4-{2-[3-(2-{[(1r)-1-(naphthalen-1-yl)ethyl]carbamoyl}phenyl)propanoyl]hydrazinyl}-4-oxobutanoate
O[C@H]1CCN(C1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)N2	WUL	8-bromanyl-2-[[(3s)-3-oxidanylpyrrolidin-1-yl]methyl]-3h-[1]benzofuro[3,2-d]pyrimidin-4-one
CN(C)Cc1csc(N)n1	WUM	4-[(dimethylamino)methyl]-1,3-thiazol-2-amine
N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O	WUN	2-amino-4-o-(4-chlorobenzyl)-2-deoxy-alpha-d-glucopyranose
CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O[P](O)(=O)OC[C@@H](COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O	WUO	acyl-phosphatidyl-myo-inositol dimannoside (acpim2)
[Fe]1n2c3ccc2C(=C4C=CC(=N4)C=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N@@]15)c8ccccc8	WUP	5,15-diphenylporphyrin containing fe
C[C@H]1C[C@@](C1)(c2cccc(c2)C3=CC(=CNC3=O)C(F)(F)F)c4nncn4C	WUQ	3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{h}-pyridin-2-one
Cc1nc2cc(ccc2n1CCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c4ncccn4	WUR	(2r,3r,4r,5s)-2-(hydroxymethyl)-1-{6-[2-methyl-5-(pyrimidin-2-yl)-1h-benzimidazol-1-yl]hexyl}piperidine-3,4,5-triol
Cc1[nH]c2CC[C@@H](N)Cc2n1	WUS	(5r)-2-methyl-4,5,6,7-tetrahydro-1h-benzimidazol-5-amine
[nH]1cnc2cncnc12	WUT	9~{h}-purine
Clc1ccc(CNC(=O)c2ccc(cc2)N3C(=O)CCC3=O)c(Cl)c1	WUU	n-[(2,4-dichlorophenyl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CC1=CN([C@H]2C[C@H](O)[C@@H](CS)O2)C(=O)NC1=O	WUV	5'-thiothymidine
CO[C@H]1CC[C@@H]2C[C@H]1[C@H](CN2[S](C)(=O)=O)OC	WUW	(1r,4r,5r,6s)-2-(methanesulfonyl)-4,6-dimethoxy-2-azabicyclo[3.3.1]nonane
C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4[C@@H]([C@H](C[C@]34C)OC(C)=O)[C@H](CCCC5CCCC5)C(O)=O	WUX	2-[(3~{r},4~{s},5~{s},8~{s},9~{s},10~{s},11~{r},13~{s},14~{s},16~{s})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid
NCCNC(=O)Nc1ccccc1	WUY	n-(2-aminoethyl)-n'-phenylurea
C[C@@H]1CC(=O)N(C1=O)c2ccc(cc2)C(=O)NCc3ccc(Cl)cc3Cl	WUZ	n-[(2,4-dichlorophenyl)methyl]-4-[(3r)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzamide
Fc1ccc2NC(=O)Cc2c1	WV0	5-fluoro-1,3-dihydro-2h-indol-2-one
C[C@@H](N)c1ccc(NC(=O)C2CC2)cc1	WV1	n-{4-[(1r)-1-aminoethyl]phenyl}cyclopropanecarboxamide
O=C(N1CCN(CC1)CC2CC2)c3ccc(N[S](=O)(=O)c4cccc5cccnc45)cc3	WV2	mitapivat
C[C@@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC2CC(=O)NC(=O)C2	WV3	4-{(2r)-2-[(1r,3s,5s)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione
CCNc1ccc(cc1F)[S](C)(=O)=O	WV4	n-ethyl-2-fluoro-4-(methylsulfonyl)aniline
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCCc2occc2	WV5	(2r,3r,4r,5s)-1-[8-(furan-2-yl)octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
Oc1ccc2CN(CCc2c1)C(=O)C(F)(F)F	WV7	2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
CC[C@@H](C[C@H]1COC(=N1)N)c2ccccc2	WV8	(2r,4s)-4-[(2s)-2-phenylbutyl]-1,3-oxazolidin-2-amine
COCCc1ccc(CCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1	WV9	(2r,3r,4r,5s)-2-(hydroxymethyl)-1-{5-[4-(2-methoxyethyl)phenyl]pentyl}piperidine-3,4,5-triol
NCc1ccc2n(CCCC(F)(F)F)c(CN3C(=O)C4(CC4)c5ccc(F)cc35)nc2c1	WVA	1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1h-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'h)-one
Cc1ncsc1C(=O)N2CCNC(=O)C2	WVD	4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-2-one
N[S](=O)(=O)c1ccc2N[C@H]([C@H]3CCC[C@H]3c2c1)c4ccc(O)cc4Cl	WVE	(3as,4r,9br)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1h-cyclopenta[c]quinoline-8-sulfonamide
OC(=O)CC[C@H]1CCCN(C1)c2ncnc3[nH]ccc23	WVG	3-[(3r)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid
Fc1ccc(N2CCN(CC2)c3ccc(C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3)c(F)c1	WVH	4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-n-[(2r)-3-(1h-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide
Cc1n[nH]c(N)c1c2sccc2	WVI	3-methyl-4-(thiophen-2-yl)-1h-pyrazol-5-amine
O=C(Nc1ncccn1)\C=C\c2sccc2	WVK	(2e)-n-(pyrimidin-2-yl)-3-(thiophen-2-yl)prop-2-enamide
C[C@H](C=C(C)C)[C@H](N)C(O)=O	WVL	(2s,3r)-2-amino-3,5-dimethylhex-4-enoic acid
C[C@@H](O)CNc1cc(ncn1)N2CC3(CCC3)[C@](F)(C2)C(O)=O	WVM	(8s)-8-fluoro-6-(6-{[(2r)-2-hydroxypropyl]amino}pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)/C=C/C=C(C)/C=C/[C@H]2C(=CCCC2(C)C)C	WVN	1,3,3-trimethyl-2-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-[(1r)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=C(C#C)c6ccc(n6[Fe][N@]23)C(=C7C=CC1=N7)c8ccccc8)C=C5	WVP	5,15-bisethynyl-10,20-diphenylporphyrin containing fe
NC1=NC(=O)C(=NC=O)C(=N1)N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2	WVQ	n-[(5e)-2-amino-5-(formylimino)-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosylamine
N[S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CCC[C@@H]3c2c1)c4ccc(O)cc4	WVR	(3ar,4s,9bs)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1h-cyclopenta[c]quinoline-8-sulfonamide
O=C1CN(CCN1)C(=O)OCc2ccccc2	WVU	(phenylmethyl) 3-oxidanylidenepiperazine-1-carboxylate
OC(=O)c1cccc(c1)c2ccccc2F	WVV	3-(2-fluorophenyl)benzoic acid
N[S](=O)(=O)c1ccc2N[C@H]([C@H]3CCC[C@H]3c2c1)c4ccc(O)cc4	WVW	(3as,4r,9br)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1h-cyclopenta[c]quinoline-8-sulfonamide
O=C(Cc1ccc(cc1)n2cccn2)OC[C@@H]3CCCNC3=O	WVY	[(3s)-2-oxopiperidin-3-yl]methyl [4-(1h-pyrazol-1-yl)phenyl]acetate
O=C1Cc2ccccc2[C@@H](N1)c3ccccc3	WVZ	(1~{s})-1-phenyl-2,4-dihydro-1~{h}-isoquinolin-3-one
CCC(CC)NC(=O)c1ccnc2[nH]c(O)nc12	WW0	2-hydroxy-n-(pentan-3-yl)-3h-imidazo[4,5-b]pyridine-7-carboxamide
C[C@@H](CSc1nnc2[nH]cnn12)c3ccccc3	WW1	3-{[(2r)-2-phenylpropyl]sulfanyl}-7h-[1,2,4]triazolo[4,3-b][1,2,4]triazole
C[P@](F)(=O)OC1CCCCC1	WW2	cyclohexyl (s)-methylphosphonofluoridoate
N[S](=O)(=O)c1ccc(cc1)N=NN2CCCCCC2	WW3	4-[(e)-azepan-1-yldiazenyl]benzenesulfonamide
C1CN(C[C@H]1Cc2sccn2)c3ncnc4[nH]ccc34	WW4	4-{(3r)-3-[(1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl}-7h-pyrrolo[2,3-d]pyrimidine
NCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12	WW6	n-(5-aminopentyl)-5-chloronaphthalene-1-sulfonamide
NCCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12	WW7	n-(6-aminohexyl)-5-chloro-1-naphthalenesulfonamide
CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5)cnc4c6ccccc6	WW8	n-[(3s)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1h-imidazol-5-yl]-1h-indol-2-yl}carbonyl)pyrrolidin-3-yl]-n,n',n'-trimethylpropane-1,3-diamine
NCCCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12	WW9	n-(7-aminoheptyl)-5-chloronaphthalene-1-sulfonamide
CC(C)=CCc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1	WWB	5-(3-methylbut-2-en-1-yl)-l-tryptophan
CC1(CC1)C(=O)NNc2ncnc3nc[nH]c23	WWC	1-methyl-n'-(7h-purin-6-yl)cyclopropane-1-carbohydrazide
CCCCCCCCCCCCSC(C)(C)CC(O)=O	WWE	3-dodecylsulfanyl-3-methyl-butanoic acid
CC(C)C[C@@H](O)c1sc(CCO[P@](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N	WWF	c2-1-hydroxy-3-methyl-butyl-thiamin
CC[C@@H](CNc1ncnc2[nH]cnc12)NC(=O)CCC3CCCCC3	WWH	3-cyclohexyl-n-{(2s)-1-[(9h-purin-6-yl)amino]butan-2-yl}propanamide
CCc1c[nH]c2ncnc(N3CCC[C@@H](C3)Cc4onc(C)n4)c12	WWJ	5-ethyl-4-{(3r)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-7h-pyrrolo[2,3-d]pyrimidine
CCCCCCCCCCCCSCCC(O)=O	WWK	3-dodecylsulfanylpropanoic acid
N[S](=O)(=O)c1sc(cc1)[S](=O)(=O)c2ccccc2	WWL	5-(phenylsulfonyl)thiophene-2-sulfonamide
CC[C@@H](CNc1ncnc2nc[nH]c12)NC(=O)CC3CCCCC3	WWN	2-cyclohexyl-n-{(2s)-1-[(7h-purin-6-yl)amino]butan-2-yl}acetamide
N[S](=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F)[S](=O)(=O)CCO	WWO	3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Nc1ncn(Cc2cccc(c2)C(F)(F)F)c3ncnc13	WWP	3-{[3-(trifluoromethyl)phenyl]methyl}-3h-purin-6-amine
CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4cccc(c4)c5ccc(cc5)C(N)=O	WWQ	(3s)-n-(4'-carbamoyl[1,1'-biphenyl]-3-yl)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]piperidine-3-carboxamide
O=C1NC=CN1Cc2ccccc2	WWR	3-(phenylmethyl)-1~{h}-imidazol-2-one
Nc1ncn(Cc2ccc(Cl)cn2)c3ncnc13	WWS	3-[(5-chloropyridin-2-yl)methyl]-3h-purin-6-amine
CCCNC(=O)c1ccnc2[nH]c(O)nc12	WWT	2-hydroxy-n-propyl-3h-imidazo[4,5-b]pyridine-7-carboxamide
CCc1nc(C)oc1C(=O)Nc2nc3cc(cc(OC)c3n2C/C=C/Cn4c(NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O	WWU	1-[(2e)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1h-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxy-1h-benzimidazole-5-carboxamide
CC(C)c1ccccc1NC(=O)Nc2ccc(cc2)[S](N)(=O)=O	WWV	4-({[2-(1-methylethyl)phenyl]carbamoyl}amino)benzenesulfonamide
N[S](=O)(=O)c1c(F)c(F)c(c(N[C@@H]([C@@H](O)c2ccccc2)c3ccccc3)c1F)[S](=O)(=O)CCO	WWX	2,3,6-trifluoro-5-{[(1r,2s)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
N[S](=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1	WWZ	4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide
C[C@@H]1C[C@](C1)(c2cccc(c2)C3=Cc4c(NC3=O)n(C)cc4C(F)(F)F)c5nncn5C	WX0	1-methyl-5-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-(trifluoromethyl)-7h-pyrrolo[2,3-b]pyridin-6-one
OCc1cn(nn1)[C@@H]2CCCN(C2)c3ncnc4[nH]ccc34	WX4	{1-[(3r)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1h-1,2,3-triazol-4-yl}methanol
NC(=N)NCCC[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CO	WX5	(2s)-1-[(2r)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-n-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
Oc1[nH]c2nccc(C(=O)N3CCCCCC3)c2n1	WX6	(azepan-1-yl)(2-hydroxy-3h-imidazo[4,5-b]pyridin-7-yl)methanone
O=C1NN=C(O1)[C@@H]2CCCN(C2)c3ncnc4[nH]ccc34	WX7	5-[(3r)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3h)-one
CCc1nc(C)oc1C(=O)Nc2nc3cc(cnc3n2C\C=C\Cn4c(NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O	WX8	3-[(2e)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1h-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-3h-imidazo[4,5-b]pyridine-6-carboxamide
C[C@@H]1C[C@](C1)(c2cccc(c2)C3=CC(=CN([C@@H](C)c4cnn(C)c4)C3=O)C(F)(F)F)c5nncn5C	WX9	3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1s)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one
CCc1c[nH]c2ncnc(N3CCC[C@H](C3)[S](C)(=O)=O)c12	WXA	5-ethyl-4-[(3r)-3-(methylsulfonyl)piperidin-1-yl]-7h-pyrrolo[2,3-d]pyrimidine
O=C1NC(=O)c2cc(cnc2N1)C(=O)N3CCCCCC3	WXB	6-(azepane-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4(1h,3h)-dione
Nc1ncc2C(=O)CCCc2n1	WXC	2-azanyl-7,8-dihydro-6~{h}-quinazolin-5-one
CCc1c[nH]c2ncnc(N3CCC[C@@H](C3)[S](C)(=O)=O)c12	WXD	5-ethyl-4-[(3s)-3-(methylsulfonyl)piperidin-1-yl]-7h-pyrrolo[2,3-d]pyrimidine
CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(O)=O)C(O)=O)[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@H](O)C[C@@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O	WXE	macrofusine
C[C@@H]1CN(CCO1)C(=O)c2ccnc3[nH]c(O)nc23	WXF	(2-hydroxy-3h-imidazo[4,5-b]pyridin-7-yl)[(2r)-2-methylmorpholin-4-yl]methanone
O=C1CCCN1CCSc2ncnc3[nH]cnc23	WXG	1-{2-[(9h-purin-6-yl)sulfanyl]ethyl}pyrrolidin-2-one
FC(F)(F)CNC(=O)c1scc(c1)c2cnc3[nH]c(cc3c2)C4=CCCNC4	WXH	(4p)-4-[(2p)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1h-pyrrolo[2,3-b]pyridin-5-yl]-n-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
Nc1ncn(CCOc2ccc(cc2)C#N)c3ncnc13	WXJ	4-[2-(6-amino-3h-purin-3-yl)ethoxy]benzonitrile
CC1(CC1)N[S](=O)(=O)c2cnc3NC(=O)NC(=O)c3c2	WXK	n-(1-methylcyclopropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-sulfonamide
NC1=Nc2c(n(Cc3[nH]c4ccc(Cl)cc4c3)c[n+]2C\C=C/C[P](O)(O)=O)C(=O)N1	WXL	[(~{z})-4-[2-azanyl-7-[(5-chloranyl-1~{h}-indol-2-yl)methyl]-6-oxidanylidene-1~{h}-purin-9-yl]but-2-enyl]phosphonic acid
OC(=O)C[C@@H]1CC[C@H](NC(=O)Cc2sccc2)[B-](O)(O)O1	WXM	2-[(3~{r},6~{s})-2,2-bis(oxidanyl)-3-(2-thiophen-2-ylethanoylamino)-1-oxa-2-boranuidacyclohex-6-yl]ethanoic acid
CNc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12	WXN	3-(((2-cycloheptylethyl)(methyl)amino)methyl)-n-methyl-1h-indol-7-amine
O=C1NC(=O)c2cc(cnc2N1)[S](=O)(=O)N3CCCCCC3	WXO	6-(azepane-1-sulfonyl)pyrido[2,3-d]pyrimidine-2,4(1h,3h)-dione
[Fe]1n2c3ccc2C(=C4C=CC(=N4)C(=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N@]15)c8ccccc8)c9ccccc9	WXP	5,10,15-triphenylporphyrin cpntaining fe
COc1ccc(cc1)c2c(n(C)c3ncnc(N)c23)c4ccc(NC(=O)C=C)cc4	WXQ	n-{4-[4-amino-5-(4-methoxyphenyl)-7-methyl-7h-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}prop-2-enamide
CN(CCC1CCCCCC1)Cc2c[nH]c3c(cccc23)N(C)C=O	WXR	n-[3-[[2-cycloheptylethyl(methyl)amino]methyl]-1h-indol-7-yl]-n-methyl-methanamide
CC1=C(CSc2ncnc3[nH]cnc23)OC(=O)O1	WXS	4-methyl-5-{[(9h-purin-6-yl)sulfanyl]methyl}-2h-1,3-dioxol-2-one
CC(C)[C@@H](CNC(=O)C1(C)CCC1)Nc2ncnc3[nH]cnc23	WXT	1-methyl-n-{(2s)-3-methyl-2-[(9h-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide
CC(C)(O)C(=O)C(O)=O	WXU	3-hydroxy-3-methyl-2-oxobutanoic acid
CNC(=O)c1nn(C)c2c1ccc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23	WXV	n,1-dimethyl-8-{[1-(methylsulfonyl)piperidin-4-yl]amino}-1h-pyrazolo[4,3-h]quinazoline-3-carboxamide
CCOc1cccc2CNc3ccc(C[C@H](NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)CC5CCC(CC5)NC(=O)COc12)c6ccccc6)C(=O)NC)cc3	WXW	 (13s,16r,19s)-16-benzyl-43-ethoxy-n-methyl-7,11,14,17-tetraoxo-13-phenyl-5-oxa-2,8,12,15,18-pentaaza-1(1,4),4(1,2)-dibenzena-9(1,4)-cyclohexanacycloicosaphane-19-carboxamide
CC[C@H](CNC(=O)CCC1CCCCC1)Nc2ncnc3[nH]ncc23	WXX	3-cyclohexyl-n-{(2r)-2-[(1h-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butyl}propanamide
O=C(N1CCCC12CCCCC2)c3ncnc4[nH]ccc34	WXY	(1-azaspiro[4.5]decan-1-yl)(7h-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
OC(=O)[C@@H]1CCCc2ccc(cc12)c3ccc(Cl)cc3	WXZ	(1r)-7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CC[C@H]1NC(=O)N(C1=O)c2ccc(Oc3cccc4OCC5(CC5)c34)nc2	WY0	(5r)-5-ethyl-3-(6-spiro[2h-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-yl)imidazolidine-2,4-dione
Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C	WY1	2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)acetic acid
OC(=O)C1=NC=C([C@@H](SC1)c2cn3c(sc4CCCc34)n2)C(O)=O	WY2	(6,7-dihydro-5h-cyclopenta[d]imidazo[2,1-b]thiazol-2-yl]-4,7-dihydro[1,4]thiazepine-3,6-dicarboxylic acid
Oc1ccc2C(=CC(=O)Oc2c1)CN3CCOCC3	WY3	7-hydroxy-4-(morpholinomethyl)chromen-2-one
OC(=O)C1=NC=C(C=O)[C@@H](SC1)c2cn3CCOCc3n2	WY4	7-(5,6-dihydro-8h-imidazo[2,1-c][1,4]oxazin-2-yl)-6-formyl-2,7-dihydro-[1,4]thiazepine-3-carboxylic acid
Cc1cc2c(cc1c3cc4C=C(C(O)=O)C(=O)Oc4cc3O)C(C)(C)CCC2(C)C	WY5	7-oxidanyl-2-oxidanylidene-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)chromene-3-carboxylic acid
CC[C@@H](CNc1ncnc2nc[nH]c12)NC(=O)CCc3ccccc3	WY6	3-phenyl-n-{(2s)-1-[(7h-purin-6-yl)amino]butan-2-yl}propanamide
Nc1ncn(Cc2cc(on2)c3occc3)c4ncnc14	WY7	3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3h-purin-6-amine
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](S)(=O)O[C@@H]5[C@H](F)[C@@H](CO[P@](S)(=O)O[C@H]4[C@H]3F)C[C@H]5n6cnc7C(=O)NC=Nc67	WY8	9-[(1~{s},3~{r},6~{r},8~{r},9~{r},10~{r},12~{r},15~{r},17~{r},18~{r})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{h}-purin-6-one
CC[C@H]1NC(=O)N(C1=O)c2ccc(Oc3ccc(C)c(OC)c3)nc2	WY9	(5r)-5-ethyl-3-[6-(3-methoxy-4-methyl-phenoxy)pyridin-3-yl]imidazolidine-2,4-dione
CN(Cc1nnc2n1C=CNC2=O)c3ccc4nccnc4n3	WYA	3-{[methyl(pyrido[2,3-b]pyrazin-6-yl)amino]methyl}[1,2,4]triazolo[4,3-a]pyrazin-8(7h)-one
OC(=O)C(=O)Nc1cc(cc(NC(=O)C(O)=O)c1Cl)C#N	WYB	2,2'-[(2-chloro-5-cyano-1,3-phenylene)bis(azanediyl)]bis(oxoacetic acid)
OC(=O)c1cc(Cl)ccc1NC(=O)CSCc2cc(cc(c2)C(F)(F)F)C(F)(F)F	WYC	2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]ethanoylamino]-5-chloranyl-benzoic acid
CCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(Cc4cccc(c4)C#CCN)nn3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O	WYD	~{n}-[(2~{r},3~{r},4~{r},5~{s},6~{r})-5-[(2~{s},3~{r},4~{s},5~{s},6~{r})-4-[[1-[[3-(3-azanylprop-1-ynyl)phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide
CN1CCN(CC1)c2ccnc3n(C)cc(\C=C4/Oc5cc(O)cc(O)c5C4=O)c23	WYE	(2z)-4,6-dihydroxy-2-{[1-methyl-4-(4-methylpiperazin-1-yl)-1h-pyrrolo[2,3-b]pyridin-3-yl]methylidene}-1-benzofuran-3(2h)-one
COc1ccc2n3CCNCc3c(\C=C4/Oc5cc(O)cc(O)c5C4=O)c2c1	WYF	(2z)-4,6-dihydroxy-2-[(8-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)methylidene]-1-benzofuran-3(2h)-one
OC(=O)C[C@@H]1CN(CCO1)c2ncnc3[nH]ccc23	WYG	[(2r)-4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid
C1Cc2c(CN1)[nH]c3ccccc23	WYH	2,3,4,9-tetrahydro-1~{h}-pyrido[3,4-b]indole
Cn1nc(Nc2nc(N[C@@H](COC(=O)N3CCO[C@H](CN)C3)c4ccccc4)nc5[nH]ncc25)cc1C(C)(C)C	WYI	(2r)-2-({4-[(5-tert-butyl-1-methyl-1h-pyrazol-3-yl)amino]-1h-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2r)-2-(aminomethyl)morpholine-4-carboxylate
C[C@@H]1CN(C[C@@H](CO)O1)c2ncnc3[nH]c4ccccc4c23	WYJ	[(2s,6r)-6-methyl-4-(9h-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanol
N[C@@H](C[C@H](O)CNC(N)=N)C(O)=O	WYK	(2s,4s)-4-hydroxy-l-arginine
CC(C)[C@H](n1cc(OCCCCN2CCCN([C@@H](C)C2)c3nccc(n3)c4noc(n4)[C@@]5(C)CCCc6sc(N)c(C#N)c56)nn1)C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](CO)c8ccc(cc8)c9scnc9C	WYL	(2s,4r)-1-[(2s)-2-[4-[4-[(3s)-4-[4-[5-[(4s)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5h-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-n-[(1r)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CCO[P](=S)(OCC)Oc1cnc2ccccc2n1	WYN	quinalphos
OC(=O)[C@H]1CCCC[C@H]1COc2ccc(Cl)c(Cl)c2	WYO	(1s,2r)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid
C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=Cc6ccc(n6[Fe][N@]23)C(=C7C=CC1=N7)c8ccccc8)C=C5	WYP	5-ethynyl-10,20-diphenylporphyrin containing fe
CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)NC(=O)OC(C)C	WYQ	propan-2-yl {[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1h-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl}carbamate
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)NC(C)C	WYR	n-[(benzyloxy)carbonyl]-4-fluoro-l-phenylalanyl-n-{(2s,3r)-3-hydroxy-4-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-l-leucinamide
CCO[P](=S)(OCC)Oc1ccc(cc1)[N+]([O-])=O	WYS	parathion
CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(cc3OC)N4CCN(C)CC4)ncc2Cl)c1	WYT	~{n}-[3-[5-chloranyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]oxyphenyl]propanamide
C[C@H]1CNCCCN1c2nccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45	WYU	(4s)-2-azanyl-4-methyl-4-[3-[2-[(2s)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5h-1-benzothiophene-3-carbonitrile
CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	WYV	myristoyl coenzyme a
CCO[P](=S)(OCC)Oc1ncn(n1)c2ccccc2	WYW	triazophos
CN1C(=O)c2ccccc2N(C)c3nc(Nc4cnn(c4)C5CCNCC5)ncc13	WYX	5,11-dimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
OC(=O)CC[C@@H]1CCCN(C1)c2ncnc3[nH]ccc23	WYY	3-[(3s)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid
N[S](=O)(=O)c1ccc(CN(Cc2cccc(OCC(O)=O)c2)[S](=O)(=O)c3cccnc3)cc1	WYZ	2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]ethanoic acid
CCO[P](=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2c1)C	WZ0	coumaphos
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](S[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O	WZ1	methyl 3-s-alpha-d-mannopyranosyl-3-thio-alpha-d-mannopyranoside
CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](S[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]1O	WZ2	methyl alpha-d-mannopyranosyl-(1->3)-[alpha-d-mannopyranosyl-(1->6)]-3-thio-alpha-d-mannopyranoside
CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CS[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H]1O	WZ4	methyl 2-(acetylamino)-2-deoxy-beta-d-glucopyranosyl-(1->2)-alpha-d-mannopyranosyl-(1->3)-[alpha-d-mannopyranosyl-(1->6)-6-thio-alpha-d-mannopyranosyl-(1->6)]-beta-d-mannopyranoside
CCOCCOc1cc2c(cc1n3c4ccc(cc4nc3C(F)(F)F)C(O)=O)C(C)(C)CCC2(C)C	WZ6	1-[3-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
NC(=O)c1ccnc(NC2CC=CC2)c1	WZ7	2-[(cyclopent-3-en-1-yl)amino]pyridine-4-carboxamide
CC(C)c1cnn2c(NCc3ccccc3n4cccn4)nc(O[C@@H]5CCCNC5)nc12	WZ8	2-[(3r)-piperidin-3-yl]oxy-8-propan-2-yl-n-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
Nc1cccc2N(Cc3ccccc3)C(=O)Nc12	WZ9	7-azanyl-3-(phenylmethyl)-1~{h}-benzimidazol-2-one
COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O	WZA	(9beta,14beta,17beta)-17-hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl sulfamate
CCc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O)O[S](N)(=O)=O	WZB	(9beta,13alpha,14beta,17alpha)-2-ethylestra-1(10),2,4-triene-3,17-diyl disulfamate
COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O)O[S](N)(=O)=O	WZC	(13alpha,14beta,17alpha)-3-hydroxy-2-methoxyestra-1,3,5(10)-trien-17-yl sulfamate
C(Nc1[nH]c2ccccc2n1)c3occc3	WZD	n-[(furan-2-yl)methyl]-1h-benzimidazol-2-amine
Nc1ncc2ccc(OCCc3ccccc3)cc2n1	WZF	7-(2-phenylethoxy)quinazolin-2-amine
CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	WZG	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3r)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(methylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl dihydrogen diphosphate (non-preferred name)
Cc1ccc(cc1)c2nc(SCC(=O)Nc3ccc(cc3)[S](N)(=O)=O)nc(O)c2C#N	WZH	2-[5-cyano-4-(4-methylphenyl)-6-oxidanyl-pyrimidin-2-yl]sulfanyl-n-(4-sulfamoylphenyl)ethanamide
CC[C@@H](C)[C@H](NC)C(O)=O	WZJ	n-methyl-l-alloisoleucine
CN(C)c1ccc(cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4cccc(O)c34	WZK	n-[(4-chlorothiophen-2-yl)methyl]-n-[4-(dimethylamino)phenyl]-2-(5-hydroxyisoquinolin-4-yl)acetamide
Brc1cccc2N(Cc3ccccc3)C(=O)Nc12	WZL	7-bromanyl-3-(phenylmethyl)-1~{h}-benzimidazol-2-one
CN(C1CCC1)c2ccc(nn2)C(N)=O	WZM	6-[cyclobutyl(methyl)amino]pyridazine-3-carboxamide
CC(C)(C)OC(=O)N[C@@H](Cc1ccncc1)C(=O)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8	WZN	{tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~n~1~,n~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappan)phenyl-kappac~1~]iridium(1+)
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P@@](S)(=O)O[P](O)(O)=O)O[C@H]1n2c[n+](C)c3C(=O)NC(=Nc23)N	WZO	[(2~{r},3~{r},4~{r},5~{r})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{h}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(sulfanyl)phosphoryl] hydrogen phosphate
CC(C)N1CCN(CC1)C(=O)C(C)C	WZP	2-methyl-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNCc3cc4CCCOc4cn3	WZQ	5-[(3~{a}~{s},4~{s},6~{a}~{r})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{n}-[2-(3,4-dihydro-2~{h}-pyrano[2,3-c]pyridin-6-ylmethylamino)ethyl]pentanamide
Oc1ccc2[C@H](CC(=O)Nc2c1)c3ccccc3	WZR	(4~{r})-7-oxidanyl-4-phenyl-3,4-dihydro-1~{h}-quinolin-2-one
CC(=O)N1CCC(CC1)NCCc2ccccc2	WZS	1-{4-[(2-phenylethyl)amino]piperidin-1-yl}ethan-1-one
O[P](O)(=O)OCc1ccccc1	WZT	(phenylmethyl) dihydrogen phosphate
O=C1NCCCNC(=O)c2cccc(Nc3cc([nH]n3)[C@H]4CC[C@H](C4)O1)n2	WZU	(7s,10r)-11-oxa-2,4,5,13,17,23-hexaazatetracyclo[17.3.1.1~3,6~.1~7,10~]pentacosa-1(23),3(25),5,19,21-pentaene-12,18-dione
CN1C(=N[C@@](C)(CC1=O)c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)N	WZV	5-(2,2,2-trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((s)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)n4cc[n](c4N)[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)[C@@H](O)[C@H]3O	WZW	[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[2-azanyl-3-[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-1-yl]phosphinic acid
CCOC(=O)CN1CC(=O)Nc2ccccc12	WZX	ethyl 2-(3-oxidanylidene-2,4-dihydroquinoxalin-1-yl)ethanoate
COc1ccc(NC(=O)CN)cc1	WZY	n-(4-methoxyphenyl)glycinamide
CC(C)NC(=O)O[C@@H]1CC[C@@H](C1)c2[nH]nc(Nc3ccccn3)c2	WZZ	(1r,3s)-3-{3-[(pyridin-2-yl)amino]-1h-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate
COc1cc2O[C@H]3O[C@H]([C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14)[n+]6cn([C@H]7C[C@H](O)[C@@H](CO[P](O)(O)=O)O7)c8N=C(N)NC(=O)c68	X	2'-deoxy-n7-(8,9-dihydro-9-hydroxy-10-dehydroxy-aflatoxin)guanosine monophosphate
CSc1cc(cc(c1)[Si](C)(C)O[Si](C)(C)c2cc(SC)cc(c2)C(=O)N3CCC(CC3)c4cccc(CN)c4)C(=O)N5CCC(CC5)c6cccc(CN)c6	X00	{(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
Nc1ncnc(n1)c2cc(ccc2O)C#N	X01	3-(4-amino-1,3,5-triazin-2-yl)-4-hydroxybenzonitrile
Nc1nc(NCC=C)sc1C(=O)c2ccccc2	X02	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone
CCC(C)(C)[C@@H]1CCc2[nH]nc(C(=O)NN)c2C1	X03	(5r)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1h-indazole-3-carbohydrazide
Cc1nc(N)c(CO[P](O)(O)=O)c(C=O)c1O	X04	(2-amino-4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
N[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O	X05	amino-castanospermine
Nc1nc(N)nc(n1)c2cc(Cl)ccc2O	X06	4-chloro-2-(4,6-diamino-1,3,5-triazin-2-yl)phenol
NC(=O)c1cc(ccc1NCc2cccnc2)[N+]([O-])=O	X07	5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
Cc1ccc(CNCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)nc1	X08	5-[(3~{a}~{s},4~{s},6~{a}~{r})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{n}-[2-[(5-methylpyridin-2-yl)methylamino]ethyl]pentanamide
NC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN12	X09	amino-australine
Nc1nc(Nc2ccccc2)nc(n1)c3cc(Cl)ccc3O	X0A	2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]-4-chlorophenol
NCc1ccc(OCCCc2sc(nc2C(O)=O)c3ccc4CCC\C(=N/Nc5sc6ccccc6n5)c4c3)cc1	X0B	5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8e)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5h-naphthalen-2-yl]-1,3-thiazole-4-carboxylic acid
CCCN(C(=O)N[C@@H](CSCC(C)C)C(O)=O)C(=O)c1cccc(c1)C#Cc2ccc(F)cc2F	X0D	(r)-2-(3-(3-((2,4-difluoropenyl)ethynyl)benzoyl)-3-propylureido)-3-(isobutylthio) propanoic acid
CC(C)(C)OC(=O)N[C@H](Cc1ccncc1)C(=O)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8	X0E	{tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~n~1~,n~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappan)phenyl-kappac~1~]iridium
NC1=C2N=CN([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(=O)N1	X0F	2-oxo-2-hydroadenosine 5'-(tetrahydrogen triphosphate)
C1CN(CCO1)Cc2onc(n2)C3CC3	X0G	4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]morpholine
COC(=O)CC1=CC(=O)Nc2ccccc12	X0H	methyl 2-(2-oxidanylidene-1~{h}-quinolin-4-yl)ethanoate
ONC(=O)[C@H](NC(=O)NC1CCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3	X0I	(2r)-2-(cyclopentylcarbamamido)-n-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide
CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5cccc(c5)c6ccccc6	X0J	4-[4-(biphenyl-3-ylmethyl)piperazin-1-yl]-n-{[4-({(1r)-3-(dimethylamino)-1-[(phenylsulfanyl)methyl]propyl}amino)-3-nitrophenyl]sulfonyl}benzamide
O[C@@H](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)COP(O)O	X0K	[(2~{s})-2-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propyl] dihydrogen phosphite
Cc1ccc(CN2C(=O)C(=O)Nc3ccccc23)cc1	X0L	4-[(4-methylphenyl)methyl]-1~{h}-quinoxaline-2,3-dione
CC(=O)N[C@@H]1CNc2ccccc2C1	X0M	n-[(3s)-1,2,3,4-tetrahydroquinolin-3-yl]acetamide
CN1C=C([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=NC1=O)N	X0O	[[(2~{r},3~{s},4~{r},5~{s})-5-(4-azanyl-1-methyl-2-oxidanylidene-pyrimidin-5-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
COc1ccc(CNC(=O)c2cc3ccccc3cc2CN(C)Cc4cccc(OC)c4C(O)=O)cc1	X0P	2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid
N[S](=O)(=O)c1sc(cc1)c2cn(nn2)c3cccc(c3)C#N	X0Q	5-[1-(3-cyanophenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide
CCCN(C(=O)N[C@@H](CSCc1ccc(Br)cc1)C(O)=O)C(=O)c2cccc(c2)C#Cc3ccc(F)cc3F	X0R	(r)-3-(4-bromobenzylthio)-2-(3-(3-((2,4-difluorophenyl)ethynyl)benzoyl)-3-propylureido)propanoic acid
CN[S](=O)(=O)c1ccccc1Cl	X0S	2-chloro-n-methylbenzene-1-sulfonamide
CN1C(=O)N(C)c2ncn(C[C@H](O)CO)c2C1=O	X0T	7-[(2s)-2,3-dihydroxypropyl]-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione
Nc1sc2cc3OCCOc3cc2n1	X0U	6,7-dihydro[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine
Nc1ccc(cc1N)C(F)(F)F	X0V	4-(trifluoromethyl)benzene-1,2-diamine
COc1cc2sc(C)nc2cc1OC	X0W	5,6-dimethoxy-2-methyl-1,3-benzothiazole
O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@@H]1O)C(O)=O	X0X	beta-d-talopyranuronic acid
CN1C(=O)N(C)c2c[nH]cc2C1=O	X0Y	1,3-dimethyl-1h-pyrrolo[3,4-d]pyrimidine-2,4(3h,6h)-dione
ONC(=O)[C@H](NC(=O)CNc1ccccc1)c2ccc(cc2)c3cc(F)c(F)c(F)c3	X10	n-[(1r)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-n~2~-phenylglycinamide
Nc1nc(N)nc(n1)c2ccccc2O	X11	2-(4,6-diamino-1,3,5-triazin-2-yl)phenol
C[C@@H](O)[C@@H](NC(=O)[C@H](N)CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@H](NC(=O)[C@H](N)CCCNC(N)=N)[C@@H](C)O)NC(=O)[C@@H](Cc4ccc(O)cc4)NC(=O)[C@H](NC(=O)[C@H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)NCC(O)=O	X12	2-[[(2s)-2,6-bis[[(2s)-2,6-bis[[(2r)-2-[[(2r,3r)-2-[[(2r)-2-amino-5-carbamimidamido-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethanoic acid
C[N+](C)(C)CCCCCCCCCCCCCS[S](C)(=O)=O	X13	n,n,n-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1-aminium
CCC(C)(C)[C@@H]1CCc2n[nH]c(C(=O)NCc3ccc(cc3)[S](N)(=O)=O)c2C1	X14	(5r)-5-(2-methylbutan-2-yl)-n-(4-sulfamoylbenzyl)-4,5,6,7-tetrahydro-2h-indazole-3-carboxamide
O[C@H](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O	X15	1,3-bisphosphoglyceric acid
C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)nc(C)nc3c2	X16	n-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl}-l-threoninamide
COc1ccc(cc1C)[C@@]2(N=C(N)N(C)C2=O)[C@@]34CC5[CH2][CH](C[CH]([CH2]5)C3)C4	X17	(5s)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4h-imidazol-4-one
C[C@H](NC(=O)c1ccc2NC(=O)N([C@H](C)C(C)(C)C)c2c1)c3ccc(Br)cn3	X18	n-[(1s)-1-(5-bromopyridin-2-yl)ethyl]-3-[(2r)-3,3-dimethylbutan-2-yl]-2-oxo-2,3-dihydro-1h-benzimidazole-5-carboxamide
CCC(C)(C)[C@H]1CCc2n[nH]c(C(=O)NC)c2C1	X19	(5s)-n-methyl-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-2h-indazole-3-carboxamide
CC(=O)Nc1sc(CN2CC3(CCN(C3)c4cc(C)nc5ncnn45)C2)cn1	X1A	n-(5-{[6-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,6-diazaspiro[3.4]octan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide
Cn1cncc1C[C@H](N)C2=NC(=C/c3ccc(O)cc3)\C(=O)N2CC(O)=O	X1B	{(4z)-2-[(1s)-1-amino-2-(1-methyl-1h-imidazol-5-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetaldehyde
O=C(CCc1ccncc1)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8	X1C	{n-[([2,2'-bipyridin]-5-yl-kappa~2~n~1~,n~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappan)phenyl-kappac~1~]iridium(1+)
OC(c1ccc(cc1)N(Cc2ccc(Oc3ccccc3)cc2)[S](=O)(=O)c4ccccc4)(C(F)(F)F)C(F)(F)F	X1D	n-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-n-[(4-phenoxyphenyl)methyl]benzenesulfonamide
CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O	X1E	(2s,5r,6r)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](OC(C)=O)[C@H](O)COC(C)=O)C(O)=O	X1F	5-acetamido-7,9-di-o-acetyl-3,5-dideoxy-d-glycero-alpha-d-galacto-non-2-ulopyranosonic acid
CC(C)CC(=O)NCc1ccc2OCOc2c1	X1G	n-[(2h-1,3-benzodioxol-5-yl)methyl]-3-methylbutanamide
COc1ccc(cc1)C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4	X1H	[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl](4-methoxyphenyl)methanone
CC(C)(C)OC(=O)N[C@@H](Cc1ccncc1)C(=O)N=Cc2ccc(nc2)c3ccccn3.Fc4cc(F)c(c([Ir+]c5cc(F)cc(F)c5c6ccccn6)c4)c7ccccn7	X1I	{tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~n~1~,n~1'~)methylidene]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[3,5-difluoro-2-(pyridin-2-yl-kappan)phenyl-kappac~1~]iridium(1+)
CC(=O)N1Cc2ccc(N)cc2C1	X1J	1-(5-amino-1,3-dihydro-2h-isoindol-2-yl)ethan-1-one
CC1(C)CCC[C@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O)NC3=O)C(=C)[C@@H](O)C[C@@H]12	X1K	(3~{r})-3-[(1~{s})-2-[(1~{r},3~{s},4~{a}~{s},8~{a}~{s})-5,5,8~{a}-trimethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{h}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
CC(F)(F)c1ncc(C(=O)N[C@@H](CC[S](C)(=O)=O)C2CC2)c(Oc3ccccc3)n1	X1L	n-[(1s)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
CNCc1cccc(OC)n1	X1M	1-(6-methoxypyridin-2-yl)-n-methylmethanamine
Cc1sc2c(CCc3cnc(N=C4CC=CC(=C4)[N+]([O-])=O)nc23)n1	X1N	2-methyl-n-[(1z)-3-nitrocyclohexa-2,4-dien-1-ylidene]-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-8-amine
Fc1cc(F)c(c([Ir+]c2cc(F)cc(F)c2c3ccccn3)c1)c4ccccn4.O=C(CCc5ccncc5)NCc6ccc(nc6)c7ccccn7	X1O	{n-[([2,2'-bipyridin]-5-yl-kappa~2~n~1~,n~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[3,5-difluoro-2-(pyridin-2-yl-kappan)phenyl-kappac~1~]iridium(1+)
O[C@@H]1CO[C@H](O[P](O)(O)=O)[C@H](O)[C@H]1O	X1P	1-o-phosphono-alpha-d-xylopyranose
CCNCc1nnnn1/C=C/c2cccc(c2C)c3ccccc3	X1Q	~{n}-[[1-[(~{e})-2-(2-methyl-3-phenyl-phenyl)ethenyl]-1,2,3,4-tetrazol-5-yl]methyl]ethanamine
CCC[S](=O)(=O)CCC(O)=O	X1R	3-(propylsulfonyl)propanoic acid
OC(=O)CC[S](O)(=O)=O	X1S	3-sulfopropanoic acid
CCOc1cc2nc(C[C@H]3CCOC3)cn2cc1NC(=O)c4cccc(n4)C(F)F	X1T	6-(difluoromethyl)-n-[(4r)-7-ethoxy-2-{[(3r)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide
CC(C)[C@H]1NC(=O)CCSSCCNC(=O)[C@H](CNC(=O)c2sc(Cl)cc2)NC(=O)c3cccc(CNC1=O)c3	X1V	5-chloranyl-n-[[(4s,15r)-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide
CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]4CNC[C@H]4OCc5ccccc5)nc12	X1W	n5-[(3s,4r)-4-phenylmethoxypyrrolidin-3-yl]-n7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@@H]1O)C(O)=O	X1X	alpha-d-talopyranuronic acid
O[C@@H]1CCN(C2CCCCC2)[C@H](O)N1	X1Y	(2r,4r)-1-cyclohexylhexahydropyrimidine-2,4-diol
COC[C@@H](NC(=O)[C@H](NC(=O)C1CCC(F)(F)CC1)C2CCCCC2)C(=O)NC3(CCC3)[C@H](O)C(=O)NCc4sccn4	X1Z	~{n}-[(1~{r})-1-cyclohexyl-2-[[(2~{r})-3-methoxy-1-oxidanylidene-1-[[1-[(1~{s})-1-oxidanyl-2-oxidanylidene-2-(1,3-thiazol-2-ylmethylamino)ethyl]cyclobutyl]amino]propan-2-yl]amino]-2-oxidanylidene-ethyl]-4,4-bis(fluoranyl)cyclohexane-1-carboxamide
CN(C)C(=O)c1ccc(Nc2cc3n(C(=O)OC(C)(C)C)c(cc3cn2)c4ocnc4)c(Cl)c1	X20	tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1,3-oxazol-5-yl)-1h-pyrrolo[3,2-c]pyridine-1-carboxylate
Cn1cc(cn1)c2cc3cnc(Nc4ccc(cc4Cl)c5cncn5C)cc3n2C(=O)OC(C)(C)C	X21	tert-butyl 6-{[2-chloro-4-(1-methyl-1h-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1h-pyrazol-4-yl)-1h-pyrrolo[3,2-c]pyridine-1-carboxylate
CC[C@H](N)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4	X22	(3s,6s,7s,9as)-6-{[(2s)-2-aminobutanoyl]amino}-n-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1h-pyrrolo[1,2-a]azepine-3-carboxamide
CC[C@H](N)C(=O)N[C@H]1[C@@H](CN)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4	X23	(3s,6s,7r,9as)-6-{[(2s)-2-aminobutanoyl]amino}-7-(aminomethyl)-n-(diphenylmethyl)-5-oxooctahydro-1h-pyrrolo[1,2-a]azepine-3-carboxamide
CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](CC1)CNC(=O)c2cc(nc3ccccc23)c4ccc(CN)cc4	X24	tert-butyl [(trans-4-{[({2-[4-(aminomethyl)phenyl]quinolin-4-yl}carbonyl)amino]methyl}cyclohexyl)methyl]carbamate
Cc1c(oc2cccc(OC3CCNCC3)c12)c4onc(Cc5ccccc5)n4	X25	4-{[2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methyl-1-benzofuran-4-yl]oxy}piperidine
CC(C)Oc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5CCCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7	X26	11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6h-pyrimido[4,5-b][1,4]benzodiazepin-6-one
COc1cc(Nc2ncc3N(C)C(=O)c4ccccc4N(C(C)C)c3n2)ccc1N5CCN(C)CC5	X27	2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6h-pyrimido[4,5-b][1,4]benzodiazepin-6-one
NC(=O)c1ccc(Cc2ccccc2)cc1c3cccc(CCC(O)=O)c3	X28	3-(5'-benzyl-2'-carbamoylbiphenyl-3-yl)propanoic acid
Oc1cc(O)c(cc1Cl)c2nnc3ccc(Br)cn23	X29	4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol
NCc1cccc(c1)[C@@H]2CCN(CC2)C(=O)c3cccc(NC(=O)[C@]4(O)O[C@](OC45CCC5)(C(=O)Nc6cccc(c6)C(=O)N7CC[C@@H](CC7)c8cccc(CN)c8)C9(O)CCC9)c3	X2A	(6s,8r)-n,n'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide
O=C(NCc1ccc(nc1)c2ccccn2)[C@H](Cc3ccncc3)NC(=O)c4ccccc4.[Ir+](c5ccccc5c6ccc7ccccc7n6)c8ccccc8c9ccc%10ccccc%10n9	X2B	{n-[1-{[([2,2'-bipyridin]-5-yl-kappa~2~n~1~,n~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]benzamide}bis[2-(quinolin-2-yl-kappan)phenyl-kappac~1~]iridium(1+)
Cc1cccc(c1)[C@@H]2C[C@H]2NCCO[C@H]3CNC[C@H]3Cc4cc(C)cc(N)n4	X2C	4-methyl-6-{[(3r,4r)-4-(2-{[(1r,2s)-2-(3-methylphenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@@H]3C[C@H]3c4cccc(Cl)c4)c1	X2D	6-{[(3r,4r)-4-(2-{[(1r,2s)-2-(3-chlorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
C[C@H](Cc1cccc(F)c1)NCCO[C@H]2CNC[C@H]2Cc3cc(C)cc(N)n3	X2E	6-{[(3r,4r)-4-(2-{[(2r)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
O[C@@H]1CO[C@H](O)[C@H](F)[C@H]1O	X2F	2-deoxy-2-fluoro-alpha-d-xylopyranose
Fc1cc(Oc2ccc(O[S](F)(=O)=O)cc2OCCN3C=CC(=O)NC3=O)cc(\C=C\C#N)c1	X2G	4-{3-[(e)-2-cyanoethenyl]-5-fluorophenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenyl sulfurofluoridate
CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12	X2H	~{n}5-(6-azanylhexyl)-~{n}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
CCC1=C(C)C(=O)N\C1=C/c2[nH]c(Cc3[nH]c(C[C@H]4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C	X2I	(15,16)-dihydrobiliverdin (singly linked)
F[S](=O)(=O)Oc1ccc(Oc2cc(Cl)cc(\C=C\C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1	X2J	4-{3-chloro-5-[(e)-2-cyanoethenyl]phenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenyl sulfurofluoridate
Cc1[nH]c(\C=C\2C(=O)Nc3ccc(N)cc\23)c(C)c1	X2K	(3z)-5-amino-3-[(3,5-dimethyl-1h-pyrrol-2-yl)methylidene]-1,3-dihydro-2h-indol-2-one
COc1ccc(cc1)\C=C\2C(=O)Nc3ccc(N)cc\23	X2L	(3z)-5-amino-3-[(4-methoxyphenyl)methylidene]-1,3-dihydro-2h-indol-2-one
Cc1[nH]c(\C=C2/C(=O)Nc3ccccc23)c(C)c1	X2M	(3z)-3-[(3,5-dimethyl-1h-pyrrol-2-yl)methylidene]-1,3-dihydro-2h-indol-2-one
CC[C@@H]([C@H](C)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CO[C@@](C5)(Cn6cncn6)c7ccc(F)cc7F)cc4	X2N	posaconazole
CC[C@@H](C)C(SC[C@H](N)C(O)=O)(c1ccccc1)c2ccccc2	X2O	(2r)-2-amino-3-[(2r)-2-methyl-1,1-diphenyl-butyl]sulfanyl-propanoic acid
C[C@H](O)CN1C(=O)C2=C3CCN(Cc4ccc(F)c(Cl)c4)C(=O)C3=C(O)C(=O)N2[C@@]15CC[C@H]6C[C@@H]56	X2P	(1r,2r,5s)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-2'-[(2s)-2-hydroxypropyl]-9',10'-dihydro-2'h-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'h)-trione
O=C(CCc1ccncc1)NCc2ccc(nc2)c3ccccn3.s4c5ccccc5c([Ir+]c6c(sc7ccccc67)c8ccc9ccccc9n8)c4c%10ccc%11ccccc%11n%10	X2Q	{n-[([2,2'-bipyridin]-5-yl-kappa~2~n~1~,n~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappan)-1-benzothiophen-3-yl-kappac~3~]iridium(1+)
CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)[S](O)(=O)=O	X2R	(2~{s})-2-azanyl-6-[[(2~{r})-1-[[(1~{r})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid
F[S](=O)(=O)Oc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCN3C=CC(=O)NC3=O)c1	X2S	4-(3-chloro-5-cyanophenoxy)-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenyl sulfurofluoridate
C[C@H]1N(C2CC2)C(=O)C(=C1C(=O)c3ccc(Cl)c(C)c3Cl)O	X2T	(2r)-3-[2,4-bis(chloranyl)-3-methyl-phenyl]carbonyl-1-cyclopropyl-2-methyl-4-oxidanyl-2h-pyrrol-5-one
N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCOCCCCOCCCNc2cccc3C(=O)N([C@@H]4CCC(=O)NC4=O)C(=O)c23	X2U	n-(3-{4-[3-({2-[(3r)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1h-isoindol-4-yl}amino)propoxy]butoxy}propyl)-4-sulfamoylbenzamide
F[S](=O)(=O)Oc1ccc(Oc2cccc3cc(ccc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1	X2V	4-[(6-cyanonaphthalen-1-yl)oxy]-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenyl sulfurofluoridate
CC(=O)N[C@@H](CCC(=O)O[P](O)(O)=O)C(O)=O	X2W	n-acetyl-l-glutamyl 5-phosphate
CC(=O)[C@](C)(O)C(O)=O	X2X	(2s)-2-hydroxy-2-methyl-3-oxobutanoic acid
C[C@@H]1O[C@@H](O)[C@@H](O[S](O)(=O)=O)[C@H](O)[C@@H]1O[S](O)(=O)=O	X2Y	2,4-di-o-sulfo-alpha-l-fucopyranose
CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]4CCCNC4)nc12	X2Z	~{n}7-(phenylmethyl)-~{n}5-[(3~{s})-piperidin-3-yl]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
CCN1c2ccccc2C(=O)N(C)c3cnc(Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(C)CC6)nc13	X30	11-ethyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6h-pyrimido[4,5-b][1,4]benzodiazepin-6-one
COc1cc2c(cc1OCCCN3CCCCC3)nc(nc2N(C)C4CCN(CC4)C(C)=O)N5CCCCCCCC5	X31	1-{4-[{2-(azonan-1-yl)-6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl}(methyl)amino]piperidin-1-yl}ethan-1-one
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(O)=O	X32	n-[(r)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-l-leucyl-l-phenylalanine
N[S](=O)(=O)CCC[C++]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C+]3%15%18[B]47%14%16	X33	carborane inhibitor
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O[S](O)(=O)=O	X34	4-o-sulfo-alpha-l-fucopyranose
Nc1nc(NCC=C)sc1C(=O)c2cccnc2	X35	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
Nc1nc(Nc2ccccc2)sc1C(=O)c3ccccc3	X36	[4-amino-2-(phenylamino)-1,3-thiazol-5-yl](phenyl)methanone
CC(C)(C)c1ccc(CC2([NH3+])CCN(CC2)c3ncnc4[nH]ccc34)cc1	X37	4-(4-tert-butylbenzyl)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
NC(=O)[C@H](CCC(O)=O)N1C(=O)c2cccc(NCCOCCOCCNC(=O)c3ccc(cc3)[S](N)(=O)=O)c2C1=O	X38	(4s)-5-amino-4-{1,3-dioxo-4-[(2-{2-[2-(4-sulfamoylbenzamido)ethoxy]ethoxy}ethyl)amino]-1,3-dihydro-2h-isoindol-2-yl}-5-oxopentanoic acid
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NCc4ccc(Cl)cc4	X39	4-amino-n-(4-chlorobenzyl)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
Nc1nc(Nc2ccccc2)sc1C(=O)c3cccnc3	X3A	[4-amino-2-(phenylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
OC1(O)CCOC(=C)O1	X3B	2-methylidene-1,3-dioxane-4,4-diol
Cn1nc(C)cc1N2C(=O)N(C)c3cc(c(Cl)cc3C2=O)C(=O)C4=C(O)CCCC4=O	X3C	6-chloranyl-3-(2,5-dimethylpyrazol-3-yl)-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OCCN	X3D	(14s,17r)-20-amino-17-hydroxy-11,17-dioxo-12,16,18-trioxa-17lambda~5~-phosphaicosan-14-yl tetradecanoate
C[C@@H]1CC(O)(O)O[C@@H](C)O1	X3E	(2~{s},6~{r})-2,6-dimethyl-1,3-dioxane-4,4-diol
CCC(=O)c1nc(ccc1N2CCCOCC2)C#N	X3F	5-(1,4-oxazepan-4-yl)-6-propanoylpyridine-2-carbonitrile
Cc1cn(cc1CN2CC[C@@H](O)C2)c3nc(Nc4cc(C)c(O[S](C)(=O)=O)c(C)c4)ncc3F	X3G	4-{[5-fluoro-4-(3-{[(3r)-3-hydroxypyrrolidin-1-yl]methyl}-4-methyl-1h-pyrrol-1-yl)pyrimidin-2-yl]amino}-2,6-dimethylphenyl methanesulfonate
CC[C@@H]1CCC(=O)O[C@@H]1C[C@@H](O)[C@H](C)[C@H](OC)[C@@H](C)C/C=C/C	X3H	pironetin
C[C@H](CCC(=O)CF)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCC#C	X3I	(5r)-5-{(1r,3as,3br,5ar,7r,9as,9bs,11ar)-9a,11a-dimethyl-7-[(prop-2-yn-1-yl)oxy]hexadecahydro-1h-cyclopenta[a]phenanthren-1-yl}-1-fluorohexan-2-one (non-preferred name)
NCCNC(=O)C[C@](O)(CC(O)=O)C(O)=O	X3J	(2s)-2-{2-[(2-aminoethyl)amino]-2-oxoethyl}-2-hydroxybutanedioic acid
C=CC(=O)Nc1cccc(c1)c2ccnc3[nH]ccc23	X3K	n-[3-(1h-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide
CC(C)N1[C@H](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4c(C)[nH]nc4C)cc12	X3L	(3~{r})-6-[[4-(3,5-dimethyl-1~{h}-pyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3~{h}-quinoxalin-2-one
CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1	X3M	(2r)-2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid
C[C@H](Nc1ccc2c(OCCn3cc(nc23)N4[C@@H](COC4=O)C(F)F)c1)C(N)=O	X3N	n~2~-{(4s,11ap)-2-[(4s)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-l-alaninamide
CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)[P@@](=O)(c2ccc(cn2)C(F)(F)F)c3ccc(cn3)C(F)(F)F	X3O	2-{bis[5-(trifluoromethyl)pyridin-2-yl]phosphoryl}-2-methyl-n-(2-{[2-(trifluoromethyl)phenyl]sulfanyl}ethyl)propanamide
CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)CO[P](O)(=O)OCC[N](C)(C)C	X3P	[(2~{r})-1-octanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] nonanoate
C[C@@H](N1C(=O)C(=Nc2cnc(cc12)c3cnc4cccnn34)N5CCNCC5)c6ccccc6	X3Q	(7m)-7-[(4s)-imidazo[1,2-b]pyridazin-3-yl]-1-[(1r)-1-phenylethyl]-3-(piperazin-1-yl)pyrido[3,4-b]pyrazin-2(1h)-one
NC(=O)[C@@H](Nc1ccc2c(OCCn3cc(nc23)N4[C@@H](COC4=O)C(F)(F)F)c1)C5CC5	X3R	(2s)-2-cyclopropyl-2-({(4s,11am)-2-[(4s)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide
Cc1sc(cc1n2cc(NC(=O)Nc3c(F)cccc3Cl)cn2)C(=O)NC4COC4	X3S	4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1h-pyrazol-1-yl)-5-methyl-n-(oxetan-3-yl)thiophene-2-carboxamide
OC1(O)C=CCC=C1	X3T	cyclohexa-2,5-diene-1,1-diol
COCc1sc2nc(c(CN3C[C@H](CC3=O)CC(F)(F)Cl)n2n1)C(F)(F)F	X3U	(4r)-4-(2-chloro-2,2-difluoroethyl)-1-{[(4r)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}pyrrolidin-2-one
Clc1ccccc1NC(=O)Nc2cnn(c2)c3csc(c3)C(=O)NC4COC4	X3V	4-(4-{[(2-chlorophenyl)carbamoyl]amino}-1h-pyrazol-1-yl)-n-(oxetan-3-yl)thiophene-2-carboxamide
CC(C)[C@@H]1COC(=O)N1c2cn3CCOc4cc(ccc4c3n2)N5CCC[C@H]5C(N)=O	X3W	1-{(4s,11am)-2-[(4r)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-l-prolinamide
OC[C@H](O)CO[P](O)(=O)OC[C@@H](O)CO	X3X	bis[(2s)-2,3-dihydroxypropyl] hydrogen phosphate
Fc1cccc(Cl)c1NC(=O)Nc2cnn(c2)c3csc(c3)C(=O)NC4COC4	X3Y	4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1h-pyrazol-1-yl)-n-(oxetan-3-yl)thiophene-2-carboxamide
CC(C)c1cnn2c(NCc3ccccc3Br)cc(N[C@@H](CO)[C@H](O)CO)nc12	X3Z	(2s,3s)-3-[[7-[(2-bromophenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3cccnc3	X40	4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)CO[P](O)([O-])=O	X41	1-myristoyl-2-myristoleoyl-sn-glycero-3-phosphate
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3cccc(F)c3	X42	4-{[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3cccc(c3)[N+]([O-])=O	X43	4-{[4-amino-5-(3-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3ccc(cc3)[S](N)(=O)=O	X44	4-{[4-amino-5-(4-sulfamoylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
COc1ccc(cc1C)[C@@]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cccnc4	X45	(5s)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4h-imidazol-4-one
COc1cccc(c1)C(=O)c2sc(Nc3ccccc3)nc2N	X46	[4-amino-2-(phenylamino)-1,3-thiazol-5-yl](3-methoxyphenyl)methanone
CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC2CCCC2)c3cccnc3)C(=O)c4c[nH]cn4	X47	n-(4-tert-butylphenyl)-n-[(1r)-2-(cyclopentylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1h-imidazole-4-carboxamide
OC1=CCC(=NC1=O)c2ccccc2	X48	3-hydroxy-6-phenylpyridin-2(5h)-one
COCc1sc2nc(c(CN3C[C@@H](CCCC(F)(F)F)CC3=O)n2n1)C(F)(F)F	X49	(4s)-1-{[(4s)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}-4-(4,4,4-trifluorobutyl)pyrrolidin-2-one
O[C@@H]1C[C@H](O)[C@@](O)(CO[P](O)(O)=O)O1	X4A	[(2r,3s,5s)-2,3,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate
NC(=O)c1cc(c(Cl)cc1NCc2cccnc2)[N+]([O-])=O	X4B	4-chloro-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
Cc1ccc2n(c(CCc3nc(C)c4ncccn34)nc2c1)c5ccccc5	X4C	8-methyl-6-[2-(5-methyl-1-phenyl-1h-benzimidazol-2-yl)ethyl]imidazo[1,5-a]pyrimidine
Cc1ccc2n(c(CCc3ncc4cccnn34)nc2c1)c5ccccc5	X4D	7-[2-(5-methyl-1-phenyl-1h-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine
O=C(CCc1cccnc1)NCc2ccc(nc2)c3ccccn3.s4c5ccccc5c([Ir+]c6c(sc7ccccc67)c8ccc9ccccc9n8)c4c%10ccc%11ccccc%11n%10	X4E	{n-[([2,2'-bipyridin]-5-yl-kappa~2~n~1~,n~1'~)methyl]-3-(pyridin-3-yl)propanamide}bis[2-(quinolin-2-yl-kappan)-1-benzothiophen-3-yl-kappac~3~]iridium(1+)
CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]4CNC[C@H]4O)nc12	X4F	(3r,4s)-4-[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol
Cc1cn(cc1CN2CC[C@@H](O)C2)c3nc(Nc4cc(C)c(OCCO)c(C)c4)ncc3F	X4G	(3r)-1-{[1-(5-fluoro-2-{[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]amino}pyrimidin-4-yl)-4-methyl-1h-pyrrol-3-yl]methyl}pyrrolidin-3-ol
CN1CCN(CC1)c2ccc(Nc3ncc4C=C(C#N)C(=O)N(C5CCCC5)c4n3)cc2	X4H	narazaciclib
ONC(=O)[C@H](NC(=O)CNc1cc(F)cc(F)c1)c2ccc(cc2)c3cc(F)c(F)c(F)c3	X4I	n~2~-(3,5-difluorophenyl)-n-[(1r)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]glycinamide
CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H]4CCNC4)nc12	X4L	n7-(phenylmethyl)-3-propan-2-yl-n5-[(3r)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@](S)(=O)O[C@H]5C[C@@H](C[C@@H]5CO[P@](S)(=O)O[C@@H]3[C@@H]4O)Oc6ccncn6	X4M	(2r,5r,7r,8r,10r,12ar,14r,15as,16r)-7-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)oxy]-2,10-disulfanyldecahydro-2h,10h-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C=N)C2(C)C	X4N	(1r,2s,5s)-n-{(1e,2s)-1-imino-3-[(3s)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
ONC(=O)[C@H](NC(=O)CNc1ccc(F)cc1)c2ccc(Br)cc2	X4O	n-[(1r)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-n~2~-(4-fluorophenyl)glycinamide
NC(=O)c1ccnc(Cl)c1	X4P	2-chloropyridine-4-carboxamide
CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]4CCNC4)nc12	X4Q	n7-(phenylmethyl)-3-propan-2-yl-n5-[(3s)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
C[C@H]1CN(CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C)CCCN1c5nccc(n5)c6noc(n6)[C@@]7(C)CCCc8sc(N)c(C#N)c78	X4R	(2s,4r)-1-[(2s)-2-[6-[(3s)-4-[4-[5-[(4s)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5h-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-n-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
O[C@@H]1CO[C@@H](S[C@@H]2CO[C@@H](S[C@@H]3CO[C@@H](S[C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	X4S	beta-d-xylopyranosyl-(1->4)-4-thio-beta-d-xylopyranosyl-(1->4)-4-thio-beta-d-xylopyranosyl-(1->4)-4-thio-beta-d-xylopyr anose
ONC(=O)[C@H](NC(=O)CNc1ccccc1)c2ccc(Br)cc2	X4T	n-[(1r)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-n~2~-phenylglycinamide
ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2)c3ccccc3Cl	X4U	citarinostat
CN(C)c1ccnc(N)c1	X4V	n~4~,n~4~-dimethylpyridine-2,4-diamine
C[C@@H](N1C(=O)COc2ccc(nc12)c3cnc4ccccn34)c5ccccc5	X4W	(6p)-6-[(4s)-imidazo[1,2-a]pyridin-3-yl]-4-[(1r)-1-phenylethyl]-2h-pyrido[3,2-b][1,4]oxazin-3(4h)-one
CCCCC\C=C/C=C/[C@H](O)CCCCCCCC(=O)NCCO	X4X	(9r,10e,12z)-9-hydroxy-n-(2-hydroxyethyl)octadeca-10,12-dienamide
N[C@H]1C[C@H](NO1)C2CCCCC2	X4Y	(3s,5r)-3-cyclohexyl-1,2-oxazolidin-5-amine
CN(C)C[C@@H](NC(=O)N1CC2=C(N=NC2=Nc3nc(C)nc4ccsc34)C1(C)C)c5ccccc5	X4Z	(3e)-n-[(1s)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)imino]-4,6-dihydropyrrolo[3,4-c]pyrazole-5(3h)-carboxamide
CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@]4(O)CCNC[C@H]4O)nc12	X50	(3r,4r)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
CC(O)(O)NCCCCN	X51	1-[(4-aminobutyl)amino]ethane-1,1-diol
CCc1c(C#N)c(SCc2ccc(cc2)N(C)[S](C)(=O)=O)nc(N(C)CCNC)c1C#N	X52	n-(4-{[(3,5-dicyano-4-ethyl-6-{methyl[2-(methylamino)ethyl]amino}pyridin-2-yl)sulfanyl]methyl}phenyl)-n-methylmethanesulfonamide
CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)c4onc(OCCCCN5CCCN([C@@H](C)C5)c6nccc(n6)c7noc(n7)[C@@]8(C)CCCc9sc(N)c(C#N)c89)c4	X53	(2s,4r)-1-[(2r)-2-[3-[4-[(3s)-4-[4-[5-[(4s)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5h-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-n-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CC(O)(O)NCCCCNCCCN	X54	1-({4-[(3-aminopropyl)amino]butyl}amino)ethane-1,1-diol
COc1cc([C@H]2SCC(=O)N2Cc3ccccc3)c(Br)cc1O	X55	(2r)-3-benzyl-2-(2-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidin-4-one
Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C(O)=O)nn1	X56	cefazolin
CC1=C[C@H](N(C[C@@H]1NO[C@H](F)C(O)=O)C=O)C(N)=O	X57	(2r)-({[(3r,6s)-6-carbamoyl-1-formyl-4-methyl-1,2,3,6-tetrahydropyridin-3-yl]amino}oxy)(fluoro)acetic acid
CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@@]4(O)CCNC[C@@H]4O)nc12	X58	(3s,4s)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
COc1ccc(OC(C)C)cc1Nc2cncc(n2)c3ccc(cc3)C(O)=O	X59	4-[6-[(2-methoxy-5-propan-2-yloxy-phenyl)amino]pyrazin-2-yl]benzoic acid
CC(=O)NCCCCN	X5A	n-(4-aminobutyl)acetamide
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc2ccc(CCNc3cc(Cl)cc(c3)c4cccnn4)cc2	X5B	(2r,3r,4r,5s)-1-{2-[4-(2-{[(5m)-3-chloro-5-(pyridazin-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
CCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc5ccccc5)[C@]6(C)O[C@H](C)[C@H](N[C@]6(C)CO)C=O	X5C	n-[(2s)-1-[[(2s)-1-[[(1s)-1-[(2s,3r,5s,6r)-3-(hydroxymethyl)-5-methanoyl-2,3,6-trimethyl-morpholin-2-yl]-2-phenyl-ethyl]amino]-3-(1h-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxidanylidene-propan-2-yl]hexanamide
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5C[C@@H](C[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@H]4O)Oc6ccncn6	X5D	(2r,5r,7r,8r,10s,12ar,14r,15as,16r)-7-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-2,10,16-trihydroxy-14-[(pyrimidin-4-yl)oxy]decahydro-2h,10h-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
CC(C)Oc1ccc2ccn(c3cncc(n3)c4ccc(cc4)C(O)=O)c2c1	X5E	4-[6-(6-propan-2-yloxyindol-1-yl)pyrazin-2-yl]benzoic acid
NC(=O)[C@@H](CCC(O)=O)NC(=O)c1cccc(NCCOCCNC(=O)c2ccc(cc2)[S](N)(=O)=O)c1C(O)=O	X5F	2-[[(2~{r})-1-azanyl-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-6-[2-[2-[(4-sulfamoylphenyl)carbonylamino]ethoxy]ethylamino]benzoic acid
Cc1cn(cc1CN2CC(O)C2)c3ccnc(Nc4cc(C)c(OCCN5CCCC5)c(C)c4)n3	X5G	1-({1-[2-({3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]-4-methyl-1h-pyrrol-3-yl}methyl)azetidin-3-ol
OC(=O)CC/C=C/CNCC(O)=O	X5H	(~{e})-6-(2-hydroxy-2-oxoethylamino)hex-4-enoic acid
O=C1COc2ccc(nc2N1C[C@H]3CCCCCN3)c4cnc5ccccn45	X5I	(6m)-4-{[(2r)-azepan-2-yl]methyl}-6-[(4r)-imidazo[1,2-a]pyridin-3-yl]-2h-pyrido[3,2-b][1,4]oxazin-3(4h)-one
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@](S)(=O)O[C@H]5C[C@@H](C[C@@H]5CO[P@](S)(=O)O[C@@H]3[C@@H]4O)Nc6ccncn6	X5J	(2r,5r,7r,8r,10r,12ar,14r,15as,16r)-7-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)amino]-2,10-disulfanyldecahydro-2h,10h-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
CN(CCC(=O)NC1CC1)c2nc(nc(n2)N3CCC(CC3)CCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc5ccc(cc5)c6scnc6C)C(C)(C)C)N(C)Cc7c(C)nn(C)c7C	X5K	n-{3-[1-(4-{[3-(cyclopropylamino)-3-oxopropyl](methyl)amino}-6-{methyl[(1,3,5-trimethyl-1h-pyrazol-4-yl)methyl]amino}-1,3,5-triazin-2-yl)piperidin-4-yl]propanoyl}-3-methyl-l-valyl-(4r)-4-hydroxy-n-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-l-prolinamide
CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)[S](O)(=O)=O	X5L	(2~{s})-2-azanyl-6-[[(2~{r})-1-[[(1~{s})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid
CCN(CC)c1ccc(cc1[N+]([O-])=O)C2=NNC(=O)C[C@H]2C	X5M	(5r,6p)-6-[4-(diethylamino)-3-nitrophenyl]-5-methyl-4,5-dihydropyridazin-3(2h)-one
O=C1COc2ccc(nc2N1C3CCNCC3)c4cnc5ccccn45	X5N	(6p)-6-[(4r)-imidazo[1,2-a]pyridin-3-yl]-4-(piperidin-4-yl)-2h-pyrido[3,2-b][1,4]oxazin-3(4h)-one
Cc1[nH]c(nn1)c2cc(c(C)cc2C3CCC3)C(=O)N4CCC(CC4)c5ccc(cc5)C#N	X5O	denifanstat
C[C@H](NC(=O)CCC(O)=O)C(O)=O	X5P	4-oxidanylidene-4-[[(2~{s})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
COC(=O)\C=C\C1=NC(=C\c2cc(F)c(O)c(F)c2)/C(=O)N1C	X5R	methyl (2e)-3-{(4z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxo-4,5-dihydro-1h-imidazol-2-yl}prop-2-enoate
O[C@@H]1CO[C@@H](S[C@@H]2CO[C@@H](S[C@@H]3CO[C@@H](S[C@@H]4CO[C@@H](S[C@@H]5CO[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	X5S	beta-d-xylopyranosyl-(1->4)-4-thio-beta-d-xylopyranosyl-(1->4)-4-thio-beta-d-xylopyranosyl-(1->4)-4-thio-beta-d-xylopyr anosyl-(1->4)-4-thio-beta-d-xylopyranose
COCCO[C@@H]1CC[C@H](CC1)NC2=CC(=O)N(C)c3ccc(cc23)c4cnn(c4)[C@@H]5O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)[C@@H](O)[C@H]5O	X5T	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-[4-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]pyrazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
C[C@](N)(Cc1ccc(I)cc1)C(O)=O	X5U	(s)-alpha-methyl-4-iodophenylalanine
O[C@H](Cc1ccc(cc1)[N+]([O-])=O)[C@H](NC(=O)c2cccc(O)c2O)C(O)=O	X5V	n-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-l-threonine
COc1ccc2c(OC)cc(nc2c1)C(=O)Nc3cc(cc(c3)C(=O)N(C)Cc4ccccc4)[B](O)=O	X5W	[3-[(4,7-dimethoxyquinolin-2-yl)carbonylamino]-5-[methyl-(phenylmethyl)carbamoyl]phenyl]-oxidanyl-oxidanylidene-boron
CC(=O)N[C@@H](CCCCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O	X5X	(2r,4s)-2-[(1r)-2-[[(5s)-5-acetamido-6-oxidanyl-6-oxidanylidene-hexyl]amino]-2-oxidanylidene-1-(2-phenylethanoylamino)ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3	X5Y	tert-butyl [(2s)-1-{[(2r)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
CC1=C(C)N(O)[Co]2(N=[N+]=[N-])(N1O)(N(O)C(=C(C)N2O)C)[n+]3ccc(C=C)cc3	X5Z	azidobis (dimethylglyoximato) pyridinecobalt
CCC[C@@](N)(CC)C(O)=O	X60	2-ethyl-l-norvaline
NC(=O)c1cc(c(Cl)cc1NCc2cnc(Cl)nc2)[N+]([O-])=O	X62	4-chloro-2-{[(2-chloropyrimidin-5-yl)methyl]amino}-5-nitrobenzamide
NC(=O)c1cc(c(NCCO)cc1NCc2cnc(N)nc2)[N+]([O-])=O	X63	2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-[(2-hydroxyethyl)amino]-5-nitrobenzamide
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3ccccc3[N+]([O-])=O	X64	4-{[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
NC(=O)c1cc(ccc1NCc2ccc(cc2)[S](N)(=O)=O)[N+]([O-])=O	X65	5-nitro-2-[(4-sulfamoylbenzyl)amino]benzamide
Nc1nc(N)nc(n1)c2cc(O)ccc2O	X66	2-(4,6-diamino-1,3,5-triazin-2-yl)benzene-1,4-diol
Nc1nc(N)nc(n1)c2cc(F)ccc2O	X67	2-(4,6-diamino-1,3,5-triazin-2-yl)-4-fluorophenol
ONC(=O)[C@H](NC(=O)CNc1cccc(F)c1)c2ccc(Br)cc2	X68	n-[(1r)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-n~2~-(3-fluorophenyl)glycinamide
COc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)C(N)=O	X69	4-methoxy-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
NC(=O)c1cc(c(Cl)cc1NCc2cnc(N)nc2)[N+]([O-])=O	X6A	2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-chloro-5-nitrobenzamide
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)Nc3cccc(F)c3	X6B	4-amino-n-(3-fluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide
CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3ocnc3	X6C	(2s,4r)-1-ethanoyl-n-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Clc1ccc(CN2CCN(CC2)c3c(Br)cnc4[nH]c(nc34)c5ccc(CN6CCOCC6)cc5)cc1	X6D	6-bromo-7-[4-(4-chlorobenzyl)piperazin-1-yl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3h-imidazo[4,5-b]pyridine
CCC[C@](N)(CC)C(O)=O	X6E	2-ethyl-d-norvaline
Cc1cc(C)cc(Nc2nccc(n2)n3cc(CN4CC(O)C4)c(C)n3)c1	X6G	1-[(1-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-3-methyl-1h-pyrazol-4-yl)methyl]azetidin-3-ol
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)N4C=CC(=O)NC4=Nc23	X6H	(4am,9m)-3-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-3,5-dihydropyrimido[1,2-a]purine-6,10-dione
Cc1ncc(CO[P](O)(O)=O)c(C=NCCSC[C@H](N)C(O)=O)c1O	X6I	s-{2-[(e)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]ethyl}-l-cysteine
CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3cccc4ccccc34	X6J	tert-butyl [(2r)-1-(naphthalen-1-yl)-3-{[(2s)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2	X6K	3-(4-morpholin-4-ylpyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl)phenol
NC1=Nc2[nH]c(SCC(=O)c3ccc(cc3)c4ccccc4)nc2C(=O)N1	X6L	2-amino-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,9-dihydropurin-6-one
C[C@@H]1CN(C[C@H](C)N1C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c6ccc(cc6)c7scnc7C)C(C)(C)C	X6M	n-(6-fluoro-3'-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carbonyl]amino}-4'-[(3r,5s)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-carbonyl)glycyl-3-methyl-l-valyl-(4r)-4-hydroxy-n-{(1s)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-l-prolinamide
CO[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@@H]1O	X6N	[(2~{r},3~{s},4~{r},5~{s})-2-(hydroxymethyl)-5-methoxy-4,6-bis(oxidanyl)oxan-3-yl] dihydrogen phosphate
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCCNC3=O)[C@@H](O)C(=O)N4CCC4)C2(C)C	X6O	(1r,2s,5s)-n-{(2s,3r)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3s)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Cn1cccc1c2cccc(c2)C(O)=O	X6P	3-(1-methylpyrrol-2-yl)benzoic acid
CNC(=O)COc1cc(cc(c1)c2ccc(C(O)=O)c(OCc3ccccc3)c2)C(O)=O	X6Q	(1m)-3'-(benzyloxy)-5-[2-(methylamino)-2-oxoethoxy][1,1'-biphenyl]-3,4'-dicarboxylic acid
Nc1c(F)ccc2cnc(cc12)n3ccc4ccncc34	X6R	6-fluoro-3-(1h-pyrrolo[2,3-c]pyridin-1-yl)isoquinolin-5-amine
CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3cccc4ccccc34	X6S	tert-butyl [(2s)-1-(naphthalen-1-yl)-3-{[(2r)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCCNC3=O)[C@@H](O)C(=O)N4CC(C)(C)C4)C2(C)C	X6T	(1r,2s,5s)-n-{(2s,3r)-4-(3,3-dimethylazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3s)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](C)(=O)=O)c(c3)C#N	X6U	3-[3-cyano-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{h}-indole-2-carboxylic acid
CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3c[nH]c4ccccc34	X6V	tert-butyl [(2s)-1-(1h-indol-3-yl)-3-{[(2r)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
CNCc1cc(nn1C)c2ccccc2	X6W	methyl-3-methyl-5-phenyl-2h-pyrazol-4-methyl amine
N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	X6X	2-amino-2-deoxy-alpha-d-galactopyranose
C[C@@H]1O[C@@H](O)[C@@H](O[S](O)(=O)=O)[C@H](O)[C@@H]1O	X6Y	2-o-sulfo-alpha-l-fucopyranose
CO[C@@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O	X6Z	[(2~{r},3~{s},4~{s},5~{s})-5-methoxy-3,4,6-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCCNC3=O)[C@@H](O)C(=O)N4CC(F)(F)C4)C2(C)C	X70	(1r,2s,5s)-n-{(2s,3r)-4-(3,3-difluoroazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3s)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CC(C)(C)OC(=O)N[C@H](CSC[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3	X71	tert-butyl [(2s)-1-{[(2r)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate
NC(=O)c1cc(c(Cl)cc1NCc2cncnc2)[N+]([O-])=O	X72	4-chloro-5-nitro-2-[(pyrimidin-5-ylmethyl)amino]benzamide
NC(=O)c1cc(ccc1NCc2ccc(Cl)nc2)[N+]([O-])=O	X73	2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamide
CC(C)(C)OC(=O)N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3cccc4ccccc34	X74	tert-butyl [(2r)-1-(naphthalen-1-yl)-3-{[(2r)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
NC(=O)c1cc(c(Cl)cc1NCc2ccc(Cl)nc2)[N+]([O-])=O	X75	4-chloro-2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamide
NC(=O)c1ccccc1NCc2cccnc2	X76	2-[(pyridin-3-ylmethyl)amino]benzamide
CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)c4c[nH]cn4	X77	n-(4-tert-butylphenyl)-n-[(1r)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1h-imidazole-4-carboxamide
CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3cccc4nc(NC(C)=O)sc34	X78	3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1~{h}-indole-2-carboxylic acid
OC(=O)CSCC#C	X79	(prop-2-ynylthio)acetic acid
N[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=O	X7A	[(5r)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5c(c4)C(=O)O[B-]5(O)O	X7B	[(3~{a}~{s},4~{r},6~{a}~{r})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{n}-[(2~{s},3~{r})-4-[[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate
Fc1cccc(F)c1c2nc3ncsc3cc2Cl	X7C	5-[2,6-bis(fluoranyl)phenyl]-6-chloranyl-[1,3]thiazolo[4,5-b]pyridine
CC(C)(C)OC(=O)N[C@H](CS[C@@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3cccc4ccccc34	X7D	tert-butyl [(2s)-1-(naphthalen-1-yl)-3-{[(2s)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
CN1C(=C([C@@H](O)c2ccc(F)c(F)c2)[C@H](NC1=S)c3cccc(O)c3)C	X7E	(4r)-5-[(s)-(3,4-difluorophenyl)(hydroxy)methyl]-4-(3-hydroxyphenyl)-1,6-dimethyl-3,4-dihydropyrimidine-2(1h)-thione
Oc1ccc(O)c2C(=O)C=CC(=O)c12	X7F	5,8-bis(oxidanyl)naphthalene-1,4-dione
Cn1ncc2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12	X7G	1-[(3-methyl-1-{2-[(1-methyl-1h-indazol-5-yl)amino]pyrimidin-4-yl}-1h-pyrazol-4-yl)methyl]azetidin-3-ol
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(NC(=O)CCl)cc4	X7H	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-4-{[4-(2-chloroacetamido)benzene-1-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COC(=O)NCCc2c[nH]c3ccccc23)n4cnc5c6nccn6cnc45	X7I	[(2~{r},3~{s},4~{r},5~{r})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{n}-[2-(1~{h}-indol-3-yl)ethyl]carbamate
CC(C)(C)OC(=O)N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3	X7J	tert-butyl [(2r)-1-{[(2r)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
OC(=O)CSCC#N	X7K	2-(cyanomethylthio)acetic acid
CN(C)[C@H]1CCCC[C@@H]1Nc2ccc(c(F)c2)[S](=O)(=O)Nc3sc4cc(OCC5CCCC5)ccc4n3	X7L	n-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-{[(1s,2s)-2-(dimethylamino)cyclohexyl]amino}-2-fluorobenzene-1-sulfonamide
CC(C)(C)OC(=O)N[C@H](CS[C@@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3	X7M	tert-butyl [(2s)-1-{[(2s)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
Cc1n(CCCN2CCOCC2)c(cc1C(=O)Nc3cccc(c3)C(F)(F)F)c4ccccc4	X7N	2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-n-[3-(trifluoromethyl)phenyl]-1h-pyrrole-3-carboxamide
C[C@@H]1C[C@H](N)N[C@H]1C(O)=O	X7O	5-amino-3-methyl-pyrrolidine-2-carboxylic acid
CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3	X7P	tert-butyl [(2r)-1-{[(2s)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
OC(=O)CSCC=C	X7Q	(allylthio)acetic acid
C[C@H](N1CCC(CC1)COc2cc(F)c(cc2C3CC3)C(=O)N[S](C)(=O)=O)c4cc(Cl)cc(Cl)c4	X7R	5-cyclopropyl-4-({1-[(1s)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl}methoxy)-2-fluoro-n-(methanesulfonyl)benzamide
CC(=O)N1CCc2nc(N3CCC(CC3)Oc4ccc(F)cc4F)c(N[C@@H]5CCOC5)nc2C1	X7T	1-{2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-{[(3r)-oxolan-3-yl]amino}-7,8-dihydropyrido[3,4-b]pyrazin-6(5h)-yl}ethan-1-one
C[C@H](NC(=O)[C@H](N(C(=O)c1occc1)c2ccc(cc2)c3ccccc3)c4cccnc4)c5ccccc5	X7V	n-([1,1'-biphenyl]-4-yl)-n-[(1r)-2-oxo-2-{[(1s)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide
CN(C)[C@H]1C[C@H](CC[C@@H]1Nc2cc(F)c(cc2Cl)[S](=O)(=O)Nc3ccncn3)c4cccc(c4)C(F)(F)F	X7W	5-chloro-4-({(1s,2s,4s)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl}amino)-2-fluoro-n-(pyrimidin-4-yl)benzene-1-sulfonamide
O=C(N1C[C@H]2CN(C[C@@H]2C1)C(=O)c3cc(OCC4CCOCC4)nc(c3)C5CC5)c6ccc7[nH]nnc7c6	X7X	[(3ar,6as)-5-(1h-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1h)-yl]{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridin-4-yl}methanone
COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)N5CCN(C)CC5	X7Y	2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6h-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CN(C)[C@H]1CCCC[C@@H]1Nc2ccc(c(F)c2)[S](=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F	X80	5-chloro-4-(cyclopentylmethoxy)-n-(4-{[(1s,2s)-2-(dimethylamino)cyclohexyl]amino}-2-fluorobenzene-1-sulfonyl)-2-fluorobenzamide
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)([O-])=O)OC(=O)CCCCCCC\C=C\CCCCCCCC	X81	1-stearoyl-2-oleoyl-sn-glycero-3-phosphate
FC(F)(F)Oc1ccc(/C=C/C(=O)N2CC[C@H]3CN(C[C@H]3CC2)C(=O)[C@@H]4CCc5[nH]nnc5C4)cc1	X82	(2e)-1-[(3ar,8as)-2-[(5r)-4,5,6,7-tetrahydro-1h-benzotriazole-5-carbonyl]octahydropyrrolo[3,4-d]azepin-6(1h)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CNC(=O)[C@H](O)[C@H](CC[C@@H](C)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C	X83	methyl {(2s)-1-[(1s,3ar,6as)-1-{[(2r,3s,6r)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1h)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
NC(=O)c1cc(c(NCCCO)cc1NCc2cccnc2)[N+]([O-])=O	X84	4-[(3-hydroxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
NC(=O)c1cc(c(NCCCN2CCOCC2)cc1NCc3cccnc3)[N+]([O-])=O	X85	4-{[3-(morpholin-4-yl)propyl]amino}-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
COCCCNc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)C(N)=O	X86	4-[(3-methoxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
NCCCNc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)C(N)=O	X87	4-[(3-aminopropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
NC(=O)c1cc(ccc1NCc2cnccn2)[N+]([O-])=O	X88	5-nitro-2-[(pyrazin-2-ylmethyl)amino]benzamide
Clc1ccc(CO[C@@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1	X89	1-[(2r)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1h-imidazole
CN[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=O	X8A	[(5r)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
Cc1ncc(CO[P](O)(O)=O)c(/C=C/2CC(=CC/2=N)C(O)=O)c1O	X8B	(3e,4e)-4-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-iminocyclopent-1-ene-1-carboxylic acid
Clc1cccc(Cl)c1C(=O)Nc2cn(nc2C(=O)NC3CCNCC3)C(=O)c4c(Cl)cccc4Cl	X8C	1-[2,6-bis(chloranyl)phenyl]carbonyl-4-[[2,6-bis(chloranyl)phenyl]carbonylamino]-n-piperidin-4-yl-pyrazole-3-carboxamide
CC1=CC2=NNC(=O)N2c3ccccc13	X8D	5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2h)-one
CC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccncc4	X8E	5-methyl-8-pyridin-4-yl[1,2,4]triazolo[4,3-a]quinolin-1(2h)-one
CNC(=O)[C@H](O)[C@H](CC[C@H](C)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C	X8F	methyl {(2s)-1-[(1s,3ar,6as)-1-{[(2r,3s,6s)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1h)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
Cn1nc(Cl)c2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12	X8G	1-[(1-{2-[(3-chloro-1-methyl-1h-indazol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1h-pyrazol-4-yl)methyl]azetidin-3-ol
Cc1ncc(CO[P](O)(O)=O)c(C[C@@H]2C[C@H](CC2=N)C(O)=O)c1O	X8H	(1r,3s,4z)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid
CC1=CC2=NNC(=O)N2c3ccc(cc13)c4cccc(O)c4	X8I	7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2h)-one
CCN1C(=O)c2ccccc2N(C)c3nc(Nc4ccc(cc4OC)N5CCN(C)CC5)ncc13	X8J	5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6h-pyrimido[4,5-b][1,4]benzodiazepin-6-one
O=C(N1CCOCC1)c2ccc(cc2)c3ccc4ncc(n4c3)c5ccc(cc5)C#N	X8K	4-[6-(4-morpholin-4-ylcarbonylphenyl)imidazo[1,2-a]pyridin-3-yl]benzenecarbonitrile
OC[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O	X8L	l-gulono-1,4-lactone
CC(C)[N@@+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@@H](CO)c3ccccc3	X8M	ipratropium
C[C@H](O[C@@H](Cc1ccc(cc1)c2cccc(Cl)c2)C(=O)Nc3[nH]nnn3)C(O)=O	X8N	(2s)-2-({(2s)-3-(3'-chloro[1,1'-biphenyl]-4-yl)-1-oxo-1-[(1h-tetrazol-5-yl)amino]propan-2-yl}oxy)propanoic acid
CN1C=C(c2ccc(nc2)C(=O)Nc3ccccc3N)c4cc[nH]c4C1=O	X8O	~{n}-(2-aminophenyl)-5-(6-methyl-7-oxidanylidene-1~{h}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide
[Ru].Cc1cccc(n1)c2cccc(C)n2.CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc3ccccc3)C(=O)NCCCc4cccnc4)Cc5ccccc5.c6ccc(nc6)c7cccc(n7)c8ccccn8	X8P	(tert-butyl {1-[(1-oxo-3-phenyl-1-{[3-(pyridin-3-yl-kappan)prop-1-en-1-yl]amino}propan-2-yl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~n~1~,n~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~n~1^{1~},n~2^{1~},n~3^{1~})ruthenium
CN(C)CCc1c[nH]c2cccc(O[P](O)(O)=O)c12	X8Q	psilocybin
CC(=O)N1C2CC3CC1CC(C2)N3O	X8R	1-[(1r,3r,5r,7r)-6-hydroxy-2,6-diazatricyclo[3.3.1.1~3,7~]decan-2-yl]ethan-1-one
[Ru].Cc1cccc(n1)c2cccc(C)n2.CC(C)(C)OC(=O)N[C@@H](CSCCC(=O)NCc3cccnc3)Cc4ccccc4.c5ccc(nc5)c6cccc(n6)c7ccccn7	X8S	(tert-butyl {1-[(3-oxo-3-{[(pyridin-3-yl-kappan)methyl]amino}propyl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~n~1~,n~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~n~1^{1~},n~2^{1~},n~3^{1~})ruthenium
CN1C=C(c2ccc(cc2)C(=O)Nc3ccccc3N)c4cc[nH]c4C1=O	X8T	~{n}-(2-aminophenyl)-4-(6-methyl-7-oxidanylidene-1~{h}-pyrrolo[2,3-c]pyridin-4-yl)benzamide
OC(=O)c1nc(sc1CCCCc2ccccc2)c3ccc4CCC\C(=N/Nc5sc6ccccc6n5)c4c3	X8U	2-[(8e)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5h-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid
NC(=N)c1ccc(cc1)c2sc(cc2)c3[nH]c4cc(ccc4c3)C(N)=N	X8V	2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1h-indole-6-carboximidamide
Oc1ccc(cc1)\C=C/C(=O)c2c(O)cc(O)cc2O	X8W	(2e)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
OC[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O	X8X	l-galactono-1,4-lactone
OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O	X8Y	(1s,2s,3r,4s,5s)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O	X8Z	l-captopril
CCCCCCCCCCCCCCCCC(O)=O	X90	heptadecanoic acid
C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(O)=O	X92	ramiprilat
C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(O)=O	X93	trandolaprilat
CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(O)=O)C(O)=O	X94	perindoprilat
NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(O)=O	X95	(s)-1-n2-(1-carboxy-3-phenylpropyl)-l-lysyl-l-tryptophan
NCc1ccc(CNc2ccc(cc2C(N)=O)[N+]([O-])=O)cc1	X96	2-{[4-(aminomethyl)benzyl]amino}-5-nitrobenzamide
O=C(CCCN1C(=O)NC(C1=O)(c2ccccc2)c3ccccc3)N4CCC[C@H]4C(=O)N5CCCC5	X97	3-{4-oxo-4-[(2s)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]butyl}-5,5-diphenylimidazolidine-2,4-dione
O=C(CCN1C(=O)C(=Nc2ccccc12)c3ccccc3)N4CCC[C@H]4C(=O)N5CCCC5	X98	1-{3-oxo-3-[(2s)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1h)-one
FC1(F)C[C@H](N(C1)C(=O)CCN2C(=O)c3ccccc3C2=O)C(=O)N4CCCC4	X99	2-{3-[(2s)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2h)-dione
COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OCC(C)(C)OC	X9B	(2p)-3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)pyridin-4-yl]-1,5,6,7-tetrahydro-4h-pyrrolo[3,2-c]pyridin-4-one
CN1C=C(c2ccc3cc(ccc3n2)C(=O)Nc4ccccc4N)c5cc[nH]c5C1=O	X9C	~{n}-(2-aminophenyl)-2-(6-methyl-7-oxidanylidene-1~{h}-pyrrolo[2,3-c]pyridin-4-yl)quinoline-6-carboxamide
Cc1[nH+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C[C@]2(O)C(=O)Nc3ccccc23)C(O)=O)c1[O-]	X9D	4-[(e)-({1-carboxy-2-[(3r)-3-hydroxy-2-oxo-2,3-dihydro-1h-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
CCC(C(O)C(C)C\C(CC)=C/CC[C@@]1(CC)O[C@@H]1C)C(=O)N2C(C)C(OC2=O)c3ccccc3	X9E	(4r,5s)-3-((2r,3s,4s,e)-2,6-diethyl-9-((2r,3r)-2-ethyl-3-methyloxiran-2-yl)-3-hydroxy-4-methylnon-6-enoyl)-4-methyl-5-phenyloxazolidin-2-one
C[S](=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1	X9F	n^4^-1h-indazol-4-yl-n^2^-[3-(methylsulfonyl)phenyl]pyrimidine-2,4-diamine
Cn1c(C)c(Cl)c2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12	X9G	1-[(1-{2-[(3-chloro-1,2-dimethyl-1h-indol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1h-pyrazol-4-yl)methyl]azetidin-3-ol
CC1=C[C@@H](Cn2c3ncnc(N)c3c(c4cnc5ccccc5c4)c12)NC(=O)C=C	X9H	n-[(5p,8s,10r)-4-amino-6-methyl-5-(quinolin-3-yl)-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
NC(=O)c1cc(ccc1NCc2ccc(cc2)C(O)=O)[N+]([O-])=O	X9I	4-{[(2-carbamoyl-4-nitrophenyl)amino]methyl}benzoic acid
Cn1cc(cn1)c2[nH]c3c(nccc3c4ccc(CNC(=O)c5onc(n5)C(C)(C)C)c(F)c4)n2	X9J	3-tert-butyl-n-({2-fluoro-4-[2-(1-methyl-1h-pyrazol-4-yl)-1h-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide
Cc1cc(N=Nc2ccc(cc2)C(=O)Nc3ccccc3N)c4cc[nH]c4c1O	X9K	~{n}-(2-aminophenyl)-4-[(~{e})-(6-methyl-7-oxidanyl-1~{h}-indol-4-yl)diazenyl]benzamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCNCc4cccc(Br)c4)[C@@H](O)[C@H]3O	X9L	5'-s-(2-{[(3-bromophenyl)methyl]amino}ethyl)-5'-thioadenosine
Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3ccnc4nc([nH]c34)c5ccc(cc5)C(=O)N6CCOCC6	X9M	4-tert-butyl-n-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1h-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide
CCCC(=O)c1ccc(N2CCN(CC)CC2)c(F)c1	X9N	1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]butan-1-one
Cc1cc(NNc2ccc(cc2)C(=O)Nc3ccccc3N)c(N)cc1O	X9O	~{n}-(2-aminophenyl)-4-[2-(2-azanyl-5-methyl-4-oxidanyl-phenyl)hydrazinyl]benzamide
CC(C)n1ncc(c1C)c2[nH]c3c(nccc3c4ccc5[C@H](CCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)n2	X9P	3-tert-butyl-n-[(1s)-6-{2-[5-methyl-1-(propan-2-yl)-1h-pyrazol-4-yl]-1h-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
C[C@H](N)[C@H]1N=C(Cc2ccccc2)C(=O)N1CC(O)=O	X9Q	{(2s)-2-[(1s)-1-aminoethyl]-4-benzyl-5-oxo-2,5-dihydro-1h-imidazol-1-yl}acetic acid
Cc1n(ncc1c2[nH]c3nccc(c4ccc5[C@@H](CCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2)C7CCOCC7	X9S	3-tert-butyl-n-[(1r)-6-{2-[5-methyl-1-(oxan-4-yl)-1h-pyrazol-4-yl]-3h-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
Cc1ncc2NC(=O)N(c3cnc(Oc4cccc5OCC(C)(C)c45)c(Cl)c3C)c2n1	X9T	(9m)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8h-purin-8-one
CN1C=C(c2ccc(cc2)C(=O)Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O	X9U	~{n}-(2-azanyl-5-phenyl-phenyl)-4-(6-methyl-7-oxidanylidene-1~{h}-pyrrolo[2,3-c]pyridin-4-yl)benzamide
Cc1nn(cc1c2[nH]c3c(nccc3c4ccc5[C@H](CCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)n2)C7CCOCC7	X9V	3-tert-butyl-n-[(1s)-6-{2-[3-methyl-1-(oxan-4-yl)-1h-pyrazol-4-yl]-1h-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
C[P](C)(=O)[C@@H](O)C(O)=O	X9W	(2r)-(dimethylphosphoryl)(hydroxy)acetic acid
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	X9X	d-allitol
CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c4ccc5[C@@H](CCCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2	X9Y	3-tert-butyl-n-[(5r)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1h-pyrazol-4-yl]-3h-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5h-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CN3CCCC3=O)[C@@H](O)C(=O)N4CCC4)C2(C)C	X9Z	(1r,2s,5s)-n-[(2s,3r)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
NC(=O)c1cc(c(Cl)cc1NCc2cc(F)c(F)c(F)c2)[N+]([O-])=O	XA0	4-chloro-5-nitro-2-[(3,4,5-trifluorobenzyl)amino]benzamide
N[C@](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)cc2)C(O)=O	XA1	{(5r)-5-amino-5-carboxy-5-[1-(4-chlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-)
N[C@](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)c(Cl)c2)C(O)=O	XA2	(r)-2-amino-6-borono-2-(1-(3,4-dichlorobenzyl)piperidin-4-yl)hexanoic acid
CN1C=C(c2ccc(nc2)C(=O)Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O	XA3	~{n}-(2-azanyl-5-phenyl-phenyl)-5-(6-methyl-7-oxidanylidene-1~{h}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide
C[C@@H]1CCCOc2n(C)ncc2c3cc(cc(C)n3)C(=O)N=C4Nc5ccc(CN6CCN(C)CC6)cc5N4C1	XA4	(20r)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15h,17h-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6h)-one
C(CCNc1c2ccccc2nc3ccccc13)CNc4c5ccccc5nc6ccccc46	XA5	n,n'-di(acridin-9-yl)butane-1,4-diamine
N[C@@H](Cc1ccc(cc1)C(N)=O)C(O)=O	XA6	(2s)-3-(4-aminocarbonylphenyl)-2-azanyl-propanoic acid
CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC	XA7	tetrahexyl ammonnium
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CN3CCCCC3=O)[C@@H](O)C(=O)N4CCC4)C2(C)C	XA8	(1r,2s,5s)-n-[(2s,3r)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopiperidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CCOc1ncccc1c2c([nH]c3c(cccc23)C(C)C)C(O)=O	XA9	3-(2-ethoxypyridin-3-yl)-7-propan-2-yl-1~{h}-indole-2-carboxylic acid
C[C@@H](O)[C@H](N)c1sccn1	XAA	(1s,2s)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol
CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)NCCN)cc3	XAC	n-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1h-purin-8-yl)phenoxy]acetamide
Nc1ncnc2n(cnc12)[C@H]3CC[C@H](O)[C@@H](CO[P](O)(O)=O)O3	XAD	9-(2,3-dideoxy-6-o-phosphono-beta-d-erythro-hexopyranosyl)-9h-purin-6-amine
Nc1ncnc2cc3n(cnc3cc12)[C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4	XAE	3-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-3h-imidazo[4,5-g]quinazolin-8-amine
Cc1cccc(n1)c2n[nH]cc2c3ccc(F)c(c3)c4ccc(cc4)[S](=O)(=O)CCO	XAF	2-[4-[2-fluoranyl-5-[3-(6-methylpyridin-2-yl)-1~{h}-pyrazol-4-yl]phenyl]phenyl]sulfonylethanol
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSCCN	XAG	n-{2-[(2-aminoethyl)sulfanyl]ethyl}-n~3~-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
NCCCC[C@H](N)C(=O)NO[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	XAH	5'-o-{(r)-hydroxy[(l-lysylamino)oxy]phosphoryl}adenosine
CC(C)(O)[C@@H](O)C(O)=O	XAI	(2r)-2,3-dihydroxy-3-methylbutanoic acid
CCOC(=O)c1[nH]cc(Cc2ccc(c3ncoc23)C(F)(F)F)c1C	XAJ	ethyl 3-methyl-4-{[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl}-1h-pyrrole-2-carboxylate
N[C@@H](CSCC(O)=O)C(=O)NCC(N)=O	XAK	s-(carboxymethyl)-l-cysteinylglycinamide
Nc1ncnc2n(cnc12)[C@@H]3C[C@@H](O)[C@H](CO[P](O)(O)=O)C=C3	XAL	[(1s,4r,6r)-6-hydroxy-4-(adenin-9-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate
CO[C@@H]1[C@H](OC(C)=O)[C@H](OC(N)=O)[C@H](C)O[C@H]1N2[C@@H](C(C)C)C(=C(C(=O)[C@H]3[C@@H](C)C=C[C@H]4[C@@H](CCC(=C)[C@H]34)O[C@H]5C[C@@](O)([C@H](C)NC(=O)c6[nH]c(C)c(Cl)c6Cl)[C@H](O)[C@@H](C)O5)C2=O)O	XAM	(1r,4as,5s,6s,8ar)-5-{[(5s)-1-(3-o-acetyl-4-o-carbamoyl-6-deoxy-2-o-methyl-alpha-l-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1h-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-c-[(1s)-1-{[(3,4-dichloro-5-methyl-1h-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-d-ribo-hexopyranoside
O=C1NC(=O)c2nc[nH]c2N1	XAN	xanthine
CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1	XAO	cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylamide
NCCCON	XAP	3-aminooxy-1-aminopropane
CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(CN[S](=O)(=O)C4CCNCC4)c(F)c3	XAQ	3-[3-fluoranyl-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1~{h}-indole-2-carboxylic acid
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)C=C3	XAR	[(1r,4s,6s)-4-(6-amino-9h-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)/C=C/[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C	XAT	(3s,5r,6s,3's,5'r,6's)-5,6,5',6'-diepoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,3'-diol
Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F	XAV	2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5h-thiopyrano[4,3-d]pyrimidin-4-ol
Nc1ccc(Cl)cc1N2CCN(CC2)C(=O)C34CC5CC(CC(C5)C3)C4	XAW	[(3s,5s,7s)-adamantan-1-yl][4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone
NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=O)C4=C3S[Mo](O)(=O)(=S)S4)C(=O)N1	XAX	{[(5ar,8r,9ar)-2-amino-4-oxo-6,7-di(sulfanyl-kappas)-3,5,5a,8,9a,10-hexahydro-4h-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(hydroxy)oxo(thioxo)molybdenum
Cc1ccc(cc1)C(=O)Nc2cccc(C[C@@H](C#N)C(=O)Nc3ccccc3C(O)=O)c2	XAY	2-{[(2s)-2-cyano-3-{3-[(4-methylbenzene-1-carbonyl)amino]phenyl}propanoyl]amino}benzoic acid
Cc1cc(C)n2nc(N)cc2n1	XAZ	5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine
CC(C)c1cccc2c1[nH]c(C(O)=O)c2O[C@@H](C)c3ccccc3	XB0	3-[(1~{s})-1-phenylethoxy]-7-propan-2-yl-1~{h}-indole-2-carboxylic acid
CN1C(=O)N(C)c2[nH]c(SCCCNC(=S)NCCN3CCOCC3)nc2C1=O	XB1	n-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1h-purin-8-yl)sulfanyl]propyl}-n'-[2-(morpholin-4-yl)ethyl]thiourea
CC(C)N1C(=O)NC(=CC1=O)N[C@@H](C)c2ccccc2	XB2	mavacamten
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C@]67[C@@H](C[C@@H](O)N7c2cc1C)c8ccc(cc8)c9ccccc9	XB3	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2r,3s,4s)-5-[(1r,3s,3as,13r)-3-([1,1'-biphenyl]-4-yl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1h-benzo[g]pyrrolo[2,1-e]pteridin-8(4h)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
CCOc1ncc(F)cc1c2c([nH]c3c(cccc23)C(C)C)C(O)=O	XB4	3-(2-ethoxy-5-fluoranyl-pyridin-3-yl)-7-propan-2-yl-1~{h}-indole-2-carboxylic acid
CCn1ccc(n1)c2cc(cc(c2)c3cnn(C)c3)[C@@H](C)NC(=O)c4cc(OCCN(C)C)ccc4C	XB5	5-[2-(dimethylamino)ethoxy]-n-{(1r)-1-[(3m,5p)-3-(1-ethyl-1h-pyrazol-3-yl)-5-(1-methyl-1h-pyrazol-4-yl)phenyl]ethyl}-2-methylbenzamide
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C(N(C(=O)CCc7ccc(cc7)c8ccccc8)c2cc1C)C(=O)NC(=O)N6	XB6	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2r,3s,4s)-5-{5-[3-([1,1'-biphenyl]-4-yl)propanoyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2h)-yl}-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1	XB7	1-[(4-fluorophenyl)methyl]-n-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1h-benzimidazol-2-amine
COc1cccc(CN(CCCc2ccccc2F)C3CCC3)c1OCc4ccccc4	XB8	~{n}-[3-(2-fluorophenyl)propyl]-~{n}-[(3-methoxy-2-phenylmethoxy-phenyl)methyl]cyclobutanamine
NC(=O)N[C@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)O1	XB9	n-carbamoyl-2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosylamine
O[C@@H]1CC[C@H](CC1)SCC2=Nc3cc(OCC4CC4)cc(F)c3C(=O)N2	XBA	7-(cyclopropylmethoxy)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3h)-one
N[C@@H]1CCC=NC1	XBB	(3s)-2,3,4,5-tetrahydropyridin-3-amine
CCC[C@H](O)[C@@H](C)C(=O)NC\C=C/C[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1C\C=C/C[C@H](C)[C@H](O)Cc2cc(OC)cc(O)c2C(=O)O1	XBC	cruentaren a
COc1cc(ccc1Nc2ncc3N(CC(F)(F)F)C(=O)c4ccccc4N(C)c3n2)N5CCN(C)CC5	XBD	2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5-(2,2,2-trifluoroethyl)-5,11-dihydro-6h-pyrimido[4,5-b][1,4]benzodiazepin-6-one
O[S](=O)(=O)c1ccc2cc(cc(c2c1)[S](O)(=O)=O)[S](O)(=O)=O	XBE	naphthalene-1,3,7-trisulfonic acid
CCCCCCCCN(C)C(=O)c1cc(O)c(O)c(O)c1	XBF	~{n}-methyl-~{n}-octyl-3,4,5-tris(oxidanyl)benzamide
OC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1	XBG	(2s,3as,6as)-octahydrocyclopenta[b]pyrrole-2-carboxylic-acid
FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(cc3)C4CC4)ccn1	XBH	~{n}-[[2-(4-cyclopropylphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
C[C@H]1CC(C)(C)[C@@H]2C[C@H](O)C(=C)[C@H](C[C@H](O)[C@H]3CC(=O)NC3=O)[C@@]2(C)C1	XBI	(3~{r})-3-[(1~{s})-2-[(1~{r},3~{s},4~{a}~{s},7~{s},8~{a}~{s})-5,5,7,8~{a}-tetramethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{h}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
COc1cc2nc(nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC)c4cc(F)ccc4O	XBJ	4-fluoro-2-(4-{[(3s,4r)-4-(1-hydroxy-1-methylethyl)pyrrolidin-3-yl]amino}-6,7-dimethoxyquinazolin-2-yl)phenol
C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@@H]2O[C@](O)(C[C@@H](O)C/C=C/C=C/C(=O)O1)C[C@H](O)[C@H]2C(O)=O)O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O	XBK	4,5-de-epoxypimaricin
Cc1nnc2n1nc(N3CCc4ccccc4C3)c5ccccc25	XBL	6-(3,4-dihydroisoquinolin-2(1h)-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)N[S](=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)NO	XBM	n-[(3,5-dichlorophenyl)sulfonyl]-l-phenylalanyl-n-hydroxy-l-valinamide
CCCCCCNN[C@@H](CO)C(O)=O	XBN	(2~{s})-2-(2-hexylhydrazinyl)-3-oxidanyl-propanoic acid
O=[Mo]123(=O)O[Mo]4567O[Mo]89(=O)(=O)O[Mo]%10%11(=O)(=O)O[Mo](=O)(=O)(O1)([O+]4%10)[O++]25[Mo]%12(=O)(=O)(O3)O[Mo](=O)(=O)(O8)([O+]6%12)[O++]79%11	XBO	heptamolybdate
O[C@H](CO[P](O)(O)=O)[C@H](O)C(=O)CO[P](O)(O)=O	XBP	xylulose-1,5-bisphosphate
COc1ccc(cc1)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN3CCN(CC3=O)[S](=O)(=O)c4ccc(N)cc4	XBQ	nalpha-{[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]acetyl}-n-(4-methoxyphenyl)-n-methyl-l-phenylalaninamide
OC(=O)CCN1CCc2c([nH]c3ccccc23)[C@H]1c4ccc(Cl)cc4	XBR	3-(1-(4-chlorophenyl)-3,4-dihydro-1h-pyrido(3,4-b)indol-2(9h)-yl)propanoic acid
OB(O)c1ccc(/C=C/c2cccc(c2)C(O)=O)cc1	XBS	3-[(e)-2-(4-boronophenyl)ethenyl]benzoic acid
CC[C@@H](C)C1=NCCS1	XBT	2-[(1r)-1-methylpropyl]-4,5-dihydro-1,3-thiazole
COC(=O)[C@]1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)O	XBU	methyl (2~{r})-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate
FC(F)CN1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cn4	XBV	(3r,4r)-1-(2,2-difluoro-ethyl)-pyrrolidine-3,4-dicarboxylic acid 3-[(5-chloro-pyridin-2-yl)-amide]-4-{[2-fluoro-4-(2-oxo-2h-pyridin-1-yl)-phenyl]-amide}
O=C(NCc1ccccc1)c2ccccn2	XBW	~{n}-(phenylmethyl)pyridine-2-carboxamide
CCCCCCCCCCCCCCCC(=O)N[C@H](C)[C@H](O)C[C@H](O)CCCC[C@H](O)C[C@@H](C)C[C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](OC(=O)C[C@H](CC(O)=O)C(O)=O)[C@@H](C)CCCC	XBX	(2~{r})-2-[2-[(5~{r},6~{r},7~{s},9~{s},11~{r},16~{r},18~{s},19~{s})-6-[(3~{r})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-19-(hexadecanoylamino)-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid
C[C@@H](NC(=O)c1[nH]cc(Cc2ccc(cc2)C(F)(F)F)c1C)c3cc(C)on3	XBY	3-methyl-n-[(1r)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-{[4-(trifluoromethyl)phenyl]methyl}-1h-pyrrole-2-carboxamide
Cc1ccc(C)c(C)c1	XBZ	1,2,4-trimethylbenzene
NC1=NC(=O)N(CC1)[C@H]2C[C@@H](O)[C@@H](CO[P](O)(O)=O)O2	XC	[(2~{r},3~{r},5~{r})-5-(6-azanyl-2-oxidanylidene-4,5-dihydropyrimidin-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
CCCCCC[C@H](N)C(O)=O	XC0	(2s)-2-aminooctanoic acid
CCC[C@H](NC(=O)[C@@H](N[S](=O)(=O)c1cc(Cl)cc(Cl)c1)[C@@H](C)CC)C(=O)NO	XC1	n-[(3,5-dichlorophenyl)sulfonyl]-l-isoleucyl-n-hydroxy-l-norvalinamide
OC(=O)[C@@H]1CSC2=C(C3CC3)C(=C(CN4CCOCC4)C(=O)N12)Cc5cccc6ccccc56	XC2	(3r)-8-cyclopropyl-6-(morpholin-4-ylmethyl)-7-(1-naphthylmethyl)-5-oxo-2,3-dihydro-5h-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
C[C@H](N)C(=O)N1C[C@H](C/C=C/[B+](O)(O)O)[C@@](N)(C1)C(O)=O	XC3	[(~{e})-3-[(3~{s},4~{r})-4-azanyl-1-[(2~{s})-2-azanylpropanoyl]-4-carboxy-pyrrolidin-3-yl]prop-1-enyl]-tris(oxidanyl)boranium
O=C(On1nnc2ccccc12)c3ccc4[nH]ccc4c3	XC4	1-[(1h-indole-5-carbonyl)oxy]-1h-benzotriazole
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)O2	XC5	2'-deoxy-5'-o-[(s)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]cytidine
C[C@H](OC(C)=O)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](N)(=O)=O)c(F)c3	XC6	7-[(1~{s})-1-acetyloxyethyl]-3-[3-fluoranyl-4-(sulfamoylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
C[C@@H](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4n[nH]cn4	XC7	3-methyl-n-[(1r)-1-(1h-1,2,4-triazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1h-pyrrole-2-carboxamide
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2cccc(c2c3ccc(F)cc3)C(F)(F)F	XC8	4'-fluoro-6-(trifluoromethyl)[1,1'-biphenyl]-2-yl 2-acetamido-2-deoxy-beta-d-galactopyranoside
Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1	XC9	1-[6-[azanylidene-[[azanylidene-[[(4-chlorophenyl)amino]methyl]-$l^{4}-azanyl]methyl]-$l^{4}-azanyl]hexyl]-3-[~{n}-(4-chlorophenyl)carbamimidoyl]guanidine
C[C@H](CCC[C@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(O)CC[C@]4(C)[C@H]3CC[C@]12C	XCA	(8alpha,10alpha,25s)-3-hydroxycholesta-3,5-dien-26-oic acid
C[C@H](OC(=O)c1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4	XCB	7-[(1~{s})-1-[4-(aminomethyl)phenyl]carbonyloxyethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
[Fe]S[Fe].S1[Fe]S[Ni]S[Fe]1	XCC	fe(4)-ni(1)-s(4) cluster
C[C@@H](NC(=O)c1[nH]cc(c1C)c2c[nH]c3cc(ccc23)C(F)(F)F)c4cc(C)on4	XCD	3-methyl-n-[(1r)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1h-indol-3-yl]-1h-pyrrole-2-carboxamide
C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)c2[nH]c(Cl)c(Cl)c2)c3cn4cccnc4n3	XCE	~{n}-[(2~{s})-1-[[(1~{s})-1-(8~{a}~{h}-imidazo[1,2-a]pyrimidin-2-yl)ethyl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]-4,5-bis(chloranyl)-1~{h}-pyrrole-2-carboxamide
COc1cc(Cc2cnc(N)nc2N)c3C=C[C@H](Oc3c1OC)C4CC4	XCF	5-[[(2r)-2-cyclopropyl-7,8-dimethoxy-2h-chromen-5-yl]methyl]pyrimidine-2,4-diamine
[nH]1ccnc1c2oc3ccccc3c2	XCG	2-(2-benzofuranyl)-2-imidazoline
Cc1cc(Cl)ccc1OCCCC(=O)NO	XCH	droxinostat
CC1=CN([C@H]2C[C@H](O)[C@@H](C[Se]P(O)O)O2)C(=O)NC1=O	XCI	[(2~{s},3~{s},5~{r})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylselanylphosphonous acid
C[S](=O)(=O)c1ccc2nc(NC(=O)Cc3csc(n3)n4cccc4)sc2c1	XCJ	n-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]-2-[2-(1h-pyrrol-1-yl)-1,3-thiazol-4-yl]acetamide
CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N	XCK	n-{(1z,2s)-1-imino-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-n~2~-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-l-leucinamide
NC1=NC(=O)N(C=C1)[C@@H]2C[C@@H](O)[C@H](CO[P](O)(O)=O)C=C2	XCL	[(1s,4r,6r)-6-hydroxy-4-(cytosin-9-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate
C[C@@H](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4cc(C)[nH]n4	XCM	3-methyl-n-[(1r)-1-(5-methyl-1h-pyrazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1h-pyrrole-2-carboxamide
N[C@@H](CSC#N)C(O)=O	XCN	s-cyano-l-cysteine
O.O=[W]1234O[Co]567O[W]89(O1)O[W]%10%11(=O)(O2)O[W]%12%13%14(=O)O[W]%15%16(=O)(O8)O[W]%17%18(=O)(O5)O[W]%19%20(=O)(O6)O[W]%21%22(=O)(O3)O[W]%23%24(=O)(O%19)O[W](=O)(O%17)(O%15)(O%12)[O]%16%18[Si@]([O]479)([O]%20%21%23)[O]%10%13[W](=O)(O%11)(O%22)(O%24)O%14	XCO	co-substituted beta-keggin
N[C@H]1CCC[C@@H]1C(O)=O	XCP	(1s,2s)-2-aminocyclopentanecarboxylic acid
C[C@H](OC(=O)CCCN)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](C)(=O)=O)c(Cl)c3	XCQ	7-[(1~{s})-1-(4-azanylbutanoyloxy)ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)C=C2	XCR	[(1r,4s,6s)-4-(4-amino-2-oxopyrimidin-1(2h)-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
Cc1cc([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c3NC(=O)N=C(N)c3c1	XCS	(1r)-1-(4-amino-6-methyl-2-oxo-1,2-dihydroquinazolin-8-yl)-1,4-anhydro-2-deoxy-5-o-phosphono-d-erythro-pentitol
NC1=NC(=O)N(C=C1)[C@H]2CC[C@H](O)[C@@H](CO[P](O)(O)=O)O2	XCT	4-amino-1-(2,3-dideoxy-6-o-phosphono-beta-d-erythro-hexopyranosyl)pyrimidin-2(1h)-one
O=[W]123O[Cu@]45O[W]67(=O)O[W]89(=O)(O1)O[W]%10%11(=O)(O6)O[W]%12%13%14(=O)O[W]%15(=O)(O4)(O7)O[W]%16%17(=O)(O[W]%18(=O)(O5)(O[P@](=[O]8%10)([O]%12%15%16)[O]%19%20[W]%21(=O)(O2)(O9)O[W]%19(=O)(O%18)(O%17)O[W]%20(=O)(O%11)(O%21)O%13)O3)O%14	XCU	cu-substituted alpha-keggin
C[C@@H](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4cc([nH]n4)C#N	XCV	n-[(1r)-1-(5-cyano-1h-pyrazol-3-yl)ethyl]-3-methyl-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1h-pyrrole-2-carboxamide
CN1C(=O)[C@H](COc2ccccc12)NC(=O)[C@@H](NC(=O)c3[nH]c(Cl)c(Cl)c3)C4CCCCC4	XCW	4,5-dichloro-n-[(1s)-1-cyclohexyl-2-{[(3s)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]amino}-2-oxoethyl]-1h-pyrrole-2-carboxamide
CCCCCCCN(CCc1ccc(OC(C)(C)C(O)=O)cc1)c2oc3ccccc3n2	XCX	2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy)-2-methylpropanoic acid
NCc1ccc(CNC2=NC(=O)N(C=C2)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)cc1	XCY	{5-[4-{[4-(aminomethyl)benzyl]amino}-2-oxopyrimidin-1(2h)-yl]-3-hydroxytetrahydrofuran-2-yl}methyl dihydrogen phosphate
Cc1ccnc(n1)[S](N)(=O)=O	XCZ	1.7.6 4-methylpyrimidine-2-sulfonamide
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](N)C=O	XD1	(2r,4s)-2-[(1r)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Cn1nnnc1SCC2=C(N[C@H](SC2)[C@H](NC(=O)[C@H](O)c3ccccc3)C=O)C(O)=O	XD2	(2r)-2-[(1r)-1-{[(2r)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1h-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
Cc1cc(ccc1N)C(=O)O[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C	XD4	[(1r,2r,4r)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-azanyl-3-methyl-benzoate
Nc1ccc(cc1)C(=O)O[C@H]2C[C@H]3CC[C@@H]2C3	XD5	[(1r,2s,4s)-2-bicyclo[2.2.1]heptanyl] 4-azanylbenzoate
Oc1cc(O)c2C(=O)OCC/C=C(/CCCCC(=O)Cc2c1Cl)C=O	XD6	(5z)-13-chloro-14,16-dihydroxy-1,11-dioxo-3,4,7,8,9,10,11,12-octahydro-1h-2-benzoxacyclotetradecine-6-carbaldehyde
N[C@@H]1c2cccnc2CC13CCN(CC3)c4cnc(Sc5ccnc(N)c5Cl)c(N)n4	XD8	(5~{s})-1'-[6-azanyl-5-(2-azanyl-3-chloranyl-pyridin-4-yl)sulfanyl-pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
C\C=C\c1sc2[C@@H](O)[C@H](O)C[C@](O)(C(O)=O)c2c1	XD9	(4r,6r,7s)-4,6,7-trihydroxy-2-[(1e)-prop-1-en-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CN(C)C(=O)[C@H]1CCC=C[C@H]1NC(=O)OCc2ccc(cc2)C(=O)NCCO[P](O)(O)=O	XDA	4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1r,6s)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate
Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)CSc4ccc(cc4F)[S](N)(=O)=O)C(F)(F)F)n1	XDB	3-fluoro-4-({[1-(3-{2-[(5-methyl-2h-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]methyl}sulfanyl)benzene-1-sulfonamide
CN(CC(O)=O)C(N)=N[P](O)(O)=O	XDC	phosphocreatine
N[C@H]1CCC[C@@H]1N(CC(O)=O)C(=O)Cn2cnc3c(N)ncnc23	XDD	n-[(1s,2s)-2-aminocyclopentyl]-n-[(6-amino-9h-purin-9-yl)acetyl]glycine
CNC[C@@H](O)c1ccc(O)c(O)c1	XDE	4-[(1s)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
COc1cc(OC)c2nc(C)cc(N)c2c1	XDF	6,8-dimethoxy-2-methylquinolin-4-amine
CC(C)(c1cc(Cl)c(O)c(Cl)c1)c2cc(Cl)c(O)c(Cl)c2	XDH	4,4'-propane-2,2-diylbis(2,6-dichlorophenol)
CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2	XDI	4,4'-propane-2,2-diylbis(2,6-dibromophenol)
N[C@H]1CCC[C@@H]1N(CC(O)=O)C(=O)Cn2cnc3C(=O)NC(=Nc23)N	XDJ	n-[(1s,2s)-2-aminocyclopentyl]-n-[(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)acetyl]glycine
Nc1nccc(n1)c2cccnc2	XDK	2-amino-4-pyridyl-pyrimidine
O[C@H]1CCCNC1=O	XDL	xylose-derived isofagomine lactam
CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2cccc(Cl)c2	XDM	~{n}-[(3-chlorophenyl)methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{h}-pyrrole-2-carboxamide
O[C@H]1CNC[C@@H](O)[C@@H]1O	XDN	piperidine-3,4,5-triol
C[C@@]1(CC[C@H]2C(/CCC[C@]12C)=C/C=C\3C[C@@H](O)C[C@H](O)C\3=C)C#CC#CC(O)(C(F)(F)F)C(F)(F)F	XDO	(1~{r},3~{s},5~{z})-5-[(2~{e})-2-[(1~{s},3~{a}~{s},7~{a}~{s})-1,7~{a}-dimethyl-1-[6,6,6-tris(fluoranyl)-5-oxidanyl-5-(trifluoromethyl)hexa-1,3-diynyl]-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
O[C@H](CO[P](O)(O)=O)[C@H](O)C(O)(O)CO[P](O)(O)=O	XDP	d-xylulose-2,2-diol-1,5-bisphosphate
C[C@](N(C(=O)[C@@H](F)Cl)c1ccc(OC(F)(F)Cl)cc1)(C(=O)NC2CCOCC2)c3cncnc3	XDQ	(2~{r})-2-[[4-[chloranyl-bis(fluoranyl)methoxy]phenyl]-(2-chloranyl-2-fluoranyl-ethanoyl)amino]-~{n}-(oxan-4-yl)-2-pyrimidin-5-yl-propanamide
CCCCCCOC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n3c4ccccc4c5c6C=NC(=O)c6c7c8ccccc8n2c7c35	XDR	hexyl (5s,6r,8r)-6-hydroxy-5-methyl-13-oxo-5,6,7,8-tetrahydro-13h-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]c yclopenta[e]-as-indacene-6-carboxylate
CN1C(=O)N[C@@]2(OO)C(=O)NC(=O)N=C12	XDS	(5s)-5-(dioxidanyl)-9-methyl-7h-purine-2,6,8-trione
CO[C@H](C)[C@@H](N)C(O)=O	XDT	o-methyl-d-allothreonine
Oc1nc(\C=C\c2ccc(Cl)cc2Cl)cc(n1)C(F)(F)F	XDU	4-[(e)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2-ol
NCCOCCOCC(N)=O	XDV	2-[2-(2-aminoethoxy)ethoxy]acetamide
OC[C@H]1O[C@H](O[C@H](CO[P](O)(O)=O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	XDX	(2r)-2-(alpha-d-glucopyranosyloxy)-3-(phosphonooxy)propanoic acid
CC1=CN(CC(=O)N(CC(O)=O)[C@H]2CCC[C@@H]2N)C(=O)NC1=O	XDY	n-[(1s,2s)-2-aminocyclopentyl]-n-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)acetyl]glycine
FC(F)(F)C(=O)c1cn(CC(=O)NC2CCCCCC2)c3ccc(Br)cc13	XDZ	2-[5-bromanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]indol-1-yl]-n-cycloheptyl-ethanamide
[Xe]	XE	xenon
Oc1nc(CCc2ccc(Cl)cc2Cl)cc(n1)C(F)(F)F	XE0	4-[2-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-ol
O[PH](O)(N[P](O)(O)=O)N[P](O)(O)=O	XE1	n,n'-(dihydroxy-lambda~5~-phosphanediyl)bis(phosphoramidic acid)
Oc1ccc2cc(ccc2c1C=O)c3occc3	XE2	(6p)-6-(furan-2-yl)-2-hydroxynaphthalene-1-carbaldehyde
Cc1ccc(cc1Nc2occ(n2)C(=O)N[S](=O)(=O)N3CCCOCC3)C(F)(F)F	XE3	2-[[2-methyl-5-(trifluoromethyl)phenyl]amino]-~{n}-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
CC(C)(O)C#CC#C[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C	XE4	1,3-cyclohexanediol, 4-methylene-5-[(2e)-[(1s,3as,7as)-octahydro-1-(5-hydroxy-5-methyl-1,3-hexadiynyl)-7a-methyl-4h-inden-4-ylidene]ethylidene]-, (1r,3s,5z)
CO[C@H]1[C@@H](O)[C@H](CO[P](O)(O)=O)O[C@@H]1N2C=CC(=NC2=O)N	XE6	4-amino-1-(2-o-methyl-5-o-phosphono-beta-l-ribofuranosyl)pyrimidin-2(1h)-one
C[C@@H](NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F)c1C)c3cc([nH]n3)C(N)=O	XE7	3-{(1r)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1h-pyrrole-2-carbonyl)amino]ethyl}-1h-pyrazole-5-carboxamide
CN1C(=O)NN=C1COc2ccc(cc2C(C)(C)C)[S](C)(=O)=O	XE8	5-{[2-tert-butyl-4-(methanesulfonyl)phenoxy]methyl}-4-methyl-2,4-dihydro-3h-1,2,4-triazol-3-one
NCc1cccc(c1)c2ccc3nc(N4CCNCC4)c(Cl)cc3c2	XE9	[3-(3-chloranyl-2-piperazin-1-yl-quinolin-6-yl)phenyl]methanamine
N#C[C@@H]1CCON1	XEA	(3r)-1,2-oxazolidine-3-carbonitrile
CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl	XEB	7-[[4-chloranyl-3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine
CO[C@H]1[C@@H](O)[C@H](CO[P](O)(O)=O)O[C@@H]1N2C=CC(=O)NC2=O	XEC	1-(2-o-methyl-5-o-phosphono-beta-l-ribofuranosyl)pyrimidine-2,4(1h,3h)-dione
C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O	XED	dextrofloxacine
CC(=O)N1CCN(CC1)c2ccc3N=CN(Cc4cn(Cc5ccc(Cl)c(Cl)c5)nn4)C(=O)c3c2	XEE	6-(4-acetylpiperazin-1-yl)-3-({1-[(3,4-dichlorophenyl)methyl]-1h-1,2,3-triazol-4-yl}methyl)quinazolin-4(3h)-one
Clc1cc2NC(=O)Cc2cc1CCN3CCN(CC3)c4nsc5ccccc45	XEF	ziprasidone
Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4ccc(O)c(O)c4	XEG	(2r,3s)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-chromen-3-yl 3,4,5-trihydroxybenzoate
Fc1ccc(N\N=C\c2ccc(Cl)cc2)cc1	XEH	(1e)-1-[(4-chlorophenyl)methylidene]-2-(4-fluorophenyl)hydrazine
Cc1cc(OCC2=CC=CNC2=O)c(cc1C#N)C(C)(C)C	XEI	5-tert-butyl-2-methyl-4-[(2-oxo-1,2-dihydropyridin-3-yl)methoxy]benzonitrile
C[C@@H](N)CC(N)=O	XEJ	(3r)-3-aminobutanamide
CN1C=C(C(=O)NC1=O)C2=CN(C(=O)C(=C2)c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c5cccnc5	XEK	(5p)-5-[(1p,3m,3'p)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2h-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1h,3h)-dione
Fc1cccc(N\N=C\c2ccc(Cl)cc2)c1	XEL	(1e)-1-[(4-chlorophenyl)methylidene]-2-(3-fluorophenyl)hydrazine
CCCN=O	XEM	1-nitrosopropane
CCCCN1CCCC(=C1)C(N)=O	XEN	1-butyl-1,4,5,6-tetrahydropyridine-3-carboxamide
CN(C)C(=O)Cn1cc(C(=O)N2CCN(CC2)c3ncccc3C)c4ccc(Cl)cc14	XEO	2-{6-chloro-3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1h-indol-1-yl}-n,n-dimethylacetamide
CC(C)N=O	XEP	2-nitrosopropane
COc1cc2CCN3C[C@H](CC(C)C)C(=O)C[C@@H]3c2cc1OC	XEQ	(3~{s},11~{b}~{r})-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11~{b}-hexahydrobenzo[a]quinolizin-2-one
OC(=O)c1sc2cc(F)sc2c1Cl	XER	3-chloro-5-fluorothieno[3,2-b]thiophene-2-carboxylic acid
OC(=O)C([C@@H]1CCC[C@H]1C(=O)c2ccc(cc2)c3[nH]nnn3)C(O)=O	XES	{(1r,2r)-2-[4-(1h-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}propanedioic acid
CC(C)c1cc(CNc2ncc(cn2)C(=O)N3CCC34CN(C4)[S](C)(=O)=O)cc(OC(F)(F)F)c1	XET	[6-(methanesulfonyl)-1,6-diazaspiro[3.3]heptan-1-yl][2-({[3-(propan-2-yl)-5-(trifluoromethoxy)phenyl]methyl}amino)pyrimidin-5-yl]methanone
COc1cccc(c1)c2cccc(c2)C(O)=O	XEV	3-(3-methoxyphenyl)benzoic acid
CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1	XEW	n-(4-chlorophenyl)-n'-(propan-2-yl)triimidodicarbonic diamide
CNC(=O)C[C@H](NC(=O)COc1c(CN2CC(F)(F)C2)cccc1OC)c3cccc(Br)c3	XEX	(3r)-3-(3-bromophenyl)-3-(2-{2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methoxyphenoxy}acetamido)-n-methylpropanamide
Clc1cc(Cl)cc(c1)C2=CC(=CN(c3cccnc3)C2=O)c4ccccc4C#N	XEY	2-[3-(3,5-dichlorophenyl)-2-oxo[2h-[1,3'-bipyridine]]-5-yl]benzonitrile
[nH]1ccc(n1)c2cnc3cnc(cn23)c4c[nH]nc4	XEZ	6-(1h-pyrazol-3-yl)-3-(1h-pyrazol-4-yl)imidazo[1,2-a]pyrazine
CCCNC(=O)COc1ccc(Br)c(C)c1	XF0	2-(4-bromanyl-3-methyl-phenoxy)-~{n}-propyl-ethanamide
CCCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N	XF1	2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2h-[1,3'-bipyridine]]-5-yl]benzonitrile
NC(=N)N/N=C/c1ccc(Cl)cc1	XF2	(2e)-2-[(4-chlorophenyl)methylidene]hydrazine-1-carboximidamide
N[S](=O)(=O)C1CCN(CC1)C(=O)N2CC3=C(C2)CN(C3)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6	XF3	1-[5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1h)-carbonyl]piperidine-4-sulfonamide
Clc1cc(OCc2ccccc2)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O	XF4	(5s)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2h-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(3h,5h)-dione
C1CN(CCN1)c2cccc3[nH]ccc23	XF5	4-(piperazin-1-yl)-1h-indole
Cc1sc(NC(=O)c2ccc(CCC(=O)N3[C@@H]4C(=O)NC(=O)N=C4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)c8cc(C)c(C)cc38)cc2)nn1	XF6	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2r,3s,4s)-5-[(4as)-7,8-dimethyl-5-(3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}propanoyl)-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2h)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
Clc1cc(OCc2ccccc2Cl)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O	XF7	(5s)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2h-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3h,5h)-dione
CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@](O)(C(=O)NC3CC3)[S](O)(=O)=O	XF8	(2-methyl-2-phenylsulfanyl-propyl) ~{n}-[(2~{s})-1-[[(2~{s},3~{s})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
C[S](=O)(=O)c1cc(Cl)cc(COC(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c4ccc5[nH]nnc5c4)c1	XF9	[3-chloro-5-(methanesulfonyl)phenyl]methyl (3ar,8as)-2-(1h-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepine-6(1h)-carboxylate
CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(Cl)ccc3Oc4ccc(Cl)cc4	XFA	2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]amino}-2-oxoethyl)amino}-n-(1,3-dihydro-2h-isoindol-2-yl)-n-methylacetamide
Cn1cc(C(=O)C2CC2)c3cc(Nc4nccc(n4)n5cc(CN6C[C@H](O)CO6)c(C)n5)ccc13	XFB	ski-o-592
NC1=NC(=O)N(C=C1C=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F	XFC	4-amino-1-(2-deoxy-2-fluoro-5-o-phosphono-beta-d-arabinofuranosyl)-2-oxo-1,2-dihydropyrimidine-5-carbaldehyde
Clc1cc(OCC2CC2)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)c5ccccc5C#N	XFD	2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2h-[1,3'-bipyridine]]-5-yl}benzonitrile
Cc1c[nH]c2ncnc(N3CC[C@@H](N)C3)c12	XFE	(3r)-1-(5-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	XFF	(2-methyl-2-phenylsulfanyl-propyl) ~{n}-[(2~{s})-1-[[(1~{s},2~{s})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
N[C@H]1CN[C@@H]([C@@H]1CCC[B-](O)(O)O)C(O)=O	XFG	3-[(2~{s},3~{r},4~{r})-4-azanyl-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron
Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)c1	XFH	6-(2-{3-[2-(2-amino-6-methylpyridin-4-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(c2)N(c3ccccc3)[S](C)(=O)=O)C(=O)NC4CCCCC4	XFI	n-((1s,2r)-3-(((1s)-2-(cyclohexylamino)-1-methyl-2-oxoethyl)amino)-2-hydroxy-1-( phenylmethyl)propyl)-3-((methylsulfonyl)(phenyl)amino) benzamide
Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1	XFJ	6,6'-(pyridine-3,5-diyldiethane-2,1-diyl)bis(4-methylpyridin-2-amine)
Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1	XFK	6-(2-{5-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-3-yl}ethyl)-4-methylpyridin-2-amine
Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)n2)c1	XFL	6,6'-(pyridine-2,6-diyldiethane-2,1-diyl)bis(4-methylpyridin-2-amine)
Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1	XFM	6-(2-{6-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-2-yl}ethyl)-4-methylpyridin-2-amine
Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1	XFN	6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4-methylpyridin-2-amine)
N[S](=O)(=O)C1CCN(CC1)C(=O)C2CC3=C(C2)CN(C3)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6	XFO	1-(2-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-5-carbonyl)piperidine-4-sulfonamide
OC(=O)[C@H]1NCCC[C@H]1CCC[B-](O)(O)O	XFP	3-[(2~{s},3~{r})-2-carboxypiperidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
C\C1=C/C(=O)c2c(C)coc2C\C(=C/CC1)C	XFQ	furanodienone
CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O	XFR	(1r,2s)-1-hydroxy-2-[(n-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-l-leucyl)amino]-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Cc1ccc2oc(C#Cc3cccc(c3)C(O)=O)c(CC(O)=O)c2c1	XFS	3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid
Clc1ccc(CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C(=O)NC5CCCC5)cc1Cl	XFT	n-cyclopentyl-4-[3-(2-{[(3,4-dichlorophenyl)methyl]amino}-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-6-yl]piperazine-1-carboxamide
Fc1cccc(CN2CCC3=C(C2)C(=O)N(Cc4ccc(cc4)C(F)(F)F)C5=NCCCN35)c1	XFU	5-[(3-fluorophenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.0^{2,7}]tetradeca-2(7),10-dien-8-one
O=[S]1(=O)CCC1	XFV	1lambda~6~-thietane-1,1-dione
NC(N)CC[C@H](N)C(O)=O	XFW	(2s)-2,5,5-tris(azanyl)pentanoic acid
COc1cc(Nc2nc3ccccc3n4cnnc24)cc(OC)c1	XFY	(10s)-n-(3,5-dimethoxyphenyl)[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
NC(N)=N\N=C\c1cccc(/C=N/N=C(N)N)c1	XFZ	bis-1,3-phenyl guanylhydrazon
CN1CCC[C@@H](CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O	XG0	4-[(4-chlorophenyl)methyl]-2-[(4s)-1-methylazepan-4-yl]phthalazin-1(2h)-one
CCCCn1cc2c3ccccc3nc(N)c2n1	XG1	2-butyl-2h-pyrazolo[3,4-c]quinolin-4-amine
Cc1cc(OCc2cc[nH]n2)c(cc1Cl)C(C)(C)C	XG2	3-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]-1h-pyrazole
Oc1ccc(Cl)cc1NC(=O)Nc2cc(ccc2Cl)C(F)(F)F	XG3	n-(5-chloro-2-hydroxyphenyl)-n'-[2-chloro-5-(trifluoromethyl)phenyl]urea
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O3	XG4	2'-deoxy-5'-o-[(r)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc2cncc(CCNc3ccc(cc3[N+]([O-])=O)N=[N+]=[N-])n2	XG5	(2r,3r,4r,5s)-1-(2-{6-[2-(4-azido-2-nitroanilino)ethyl]pyrazin-2-yl}ethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
OC1(CCN(CC1)C(=O)OCc2ccc(OC(F)(F)F)cc2)CNC(=O)c3ccc4[nH]nnc4c3	XG6	[4-(trifluoromethoxy)phenyl]methyl 4-{[(1h-benzotriazole-5-carbonyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate
CN1N(C(=O)C(=C1C)NC(=O)c2cccc(N)c2)c3ccccc3	XG7	3-azanyl-n-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)benzamide
N[C@@H](CS)C(=O)N[S](=O)(=O)c1cccc(c1)c2sccc2	XG8	n-[(3m)-3-(thiophen-2-yl)benzene-1-sulfonyl]-l-cysteinamide
Cc1cc(OCc2ccncn2)c(cc1Cl)C(C)(C)C	XG9	4-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]pyrimidine
NC1=Nc2cc3n(cnc3cc2C(=O)N1)[C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4	XGA	6-amino-3-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-3,7-dihydro-8h-imidazo[4,5-g]quinazolin-8-one
Nc1[nH]c2cc(Br)ccc2n1	XGB	6-bromo-1h-benzo[d]imidazol-2-amine
COc1ccc(cn1)c2cccc(c2)[S](=O)(=O)NC(=O)[C@@H](N)CS	XGC	n-[(3m)-3-(6-methoxypyridin-3-yl)benzene-1-sulfonyl]-l-cysteinamide
COc1ccc(cc1[S](=O)(=O)Nc2cccc(CCNC(=O)c3ccccc3n4nccn4)c2)c5cccc(c5)C(=O)N(C)C	XGD	4'-methoxy-n,n-dimethyl-3'-{[3-(2-{[2-(2h-1,2,3-triazol-2-yl)benzene-1-carbonyl]amino}ethyl)phenyl]sulfamoyl}[1,1'-biphenyl]-3-carboxamide
CC1=CC[C@H](CC1)C(C)(C)O	XGE	alpha-terpineol
Nc1oc2ccc(Br)cc2n1	XGF	5-bromobenzo[d]oxazol-2-amine
CCC1(CC1)COc2ccc(cn2)c3csc(n3)c4ccccc4C(O)=O	XGG	(2p)-2-[(4p)-4-{6-[(1-ethylcyclopropyl)methoxy]pyridin-3-yl}-1,3-thiazol-2-yl]benzoic acid
CC(C)(O)CNC(=O)C[C@H]1CN(c2ccc(cc2S1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(F)cc3	XGH	2-[(2s)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2h-1,4-benzothiazin-2-yl]-n-(2-hydroxy-2-methylpropyl)acetamide
Cn1c(COc2cc(Cl)c(cc2C(C)(C)C)C#N)ncc1C(=O)N3CCC34COC4	XGI	5-tert-butyl-2-chloro-4-{[1-methyl-5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)-1h-imidazol-2-yl]methoxy}benzonitrile
N[C@H]1NCNN1	XGJ	(3s)-1,2,4-triazolidin-3-amine
OC(=O)c1ccc(/C=C/c2ccc(O)cc2)cc1	XGK	(e)-4-(4-hydroxystyryl)benzoic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3C[C@@H](O)[C@H](CO[P](O)(O)=O)C=C3	XGL	[(1s,4r,6r)-6-hydroxy-4-(guanin-9-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate
CCC(=O)NO	XGM	n-hydroxypropanamide
CN1C=C(C(=CC1=O)NCC(=O)N2CCOCC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O	XGN	5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one
O=C(N1C[C@@H]2[C@H](C1)[C@H]3CN(C[C@@H]23)C(=O)c4ccc(C5CC5)c(OCC6CC6)n4)c7ccc8[nH]nnc8c7	XGO	[(3ar,3br,6as,6bs)-5-(1h-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1h)-yl][5-cyclopropyl-6-(cyclopropylmethoxy)pyridin-2-yl]methanone
OC[C@H]1O[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	XGP	1-o-phosphono-beta-d-glucopyranose
OC(=O)c1ccc(\C=C/c2ccc(O)cc2)cc1	XGQ	(z)-4-(4-hydroxystyryl)benzoic acid
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)C=C3	XGR	[(1r,4s,6s)-4-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
O=[S]1(=O)CCN1	XGS	1lambda~6~,2-thiazetidine-1,1-dione
Cc1ccc(cc1)c2scc(n2)c3ccccc3C(O)=O	XGT	(2m)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]benzoic acid
NC1=Nc2n(cnc2C(=O)N1)[C@H]3CC[C@H](O)[C@@H](CO[P](O)(O)=O)O3	XGU	2-amino-9-(2,3-dideoxy-6-o-phosphono-beta-d-erythro-hexopyranosyl)-1,9-dihydro-6h-purin-6-one
Nc1cccnn1	XGV	pyridazin-3-amine
FC(F)(F)Oc1ccc(COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)[C@@H]4CCc5[nH]nnc5C4)cc1	XGW	[4-(trifluoromethoxy)phenyl]methyl (3ar,6as)-5-[(5s)-4,5,6,7-tetrahydro-1h-benzotriazole-5-carbonyl]hexahydropyrrolo[3,4-c]pyrrole-2(1h)-carboxylate
CC(C)CNC(=O)c1ccc(c(c1)C(O)=O)c2ccc(C=C)cc2C(=O)Nc3ccc(cc3)C(N)=N	XGX	(1p)-2'-[(4-carbamimidoylphenyl)carbamoyl]-4'-ethenyl-4-[(2-methylpropyl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid
CN1CN[C@H](N)C1	XGY	(4s)-1-methylimidazolidin-4-amine
CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O	XGZ	mycothiol
Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)CC[S@@](=O)c4sc(cn4)[S](N)(=O)=O)C(F)(F)F)n1	XH0	2-{(r)-2-[1-(3-{2-[(5-methyl-2h-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]ethanesulfinyl}-1,3-thiazole-5-sulfonamide
CC(C)NC(N)=O	XH1	n-propan-2-ylurea
OCCC1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O	XH2	(1r,4r,5r)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid
OC(=O)c1nc2ccccc2nc1Nc3cccc(O)c3	XH3	3-[(3-hydroxyphenyl)amino]quinoxaline-2-carboxylic acid
OC[C@@H]1CCNN1	XH4	[(3r)-pyrazolidin-3-yl]methanol
C[C@H]1CNC(=O)NC1=O	XH5	(5s)-5-methyl-1,3-diazinane-2,4-dione
CC(C)c1cc(Cl)c(C)cc1OCc2n[nH]c3ccccc23	XH6	3-{[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]methyl}-1h-indazole
OC(=O)[C@H]1CCSC1	XH7	(3r)-thiolane-3-carboxylic acid
Nc1ccc2ccc(CNCCCc3cccnc3)cc2n1	XH8	7-(((3-(pyridin-3-yl)propyl)amino)methyl)quinolin-2-
Clc1cncc(c1)C(=O)N2CCCN(CC2)Cc3ccccc3C#N	XH9	2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile
CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCCc2cccc(c2)C(F)(F)F	XHA	2-[(2~{r},3~{s},4~{r},5~{r})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]-~{n}-methyl-ethanamide
Fc1cc(F)c(C=O)c(F)c1	XHB	2,4,6-trifluorobenzaldehyde
Cc1ccc(cc1)[C@]2(C)NC(=O)N(Cc3ccc(Cl)c(Cc4ccc(Cl)cc4)c3)C2=O	XHC	(5s)-3-({4-chloro-3-[(4-chlorophenyl)methyl]phenyl}methyl)-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
NC(=O)CC#N	XHD	2-cyanoacetamide
CN1C=C(C(=CC1=O)NCC(=O)NC2CC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O	XHE	~{n}-cyclopropyl-2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]ethanamide
Cc1[nH]nc(C)c1\C=C\c2cc(Br)c(O)c(Br)c2	XHF	2,6-dibromo-4-[(e)-2-(3,5-dimethyl-1h-pyrazol-4-yl)ethenyl]phenol
NC[C@H]1CCCO1	XHG	1-[(2r)-oxolan-2-yl]methanamine
Clc1ccc2c([nH]nc2c3cnc(OC4CCOCC4)c(c3)C5CC5)n1	XHH	(3m)-6-chloro-3-{5-cyclopropyl-6-[(oxan-4-yl)oxy]pyridin-3-yl}-1h-pyrazolo[3,4-b]pyridine
Nc1oc2cc(Br)ccc2n1	XHI	6-bromanyl-1,3-benzoxazol-2-amine
N[C@@H]1CCNN1	XHJ	(3s)-pyrazolidin-3-amine
CN1C=NC(=C(Cl)C1=O)Nc2ccc(CCN)cc2	XHK	6-[4-(2-aminoethyl)anilino]-5-chloro-3-methylpyrimidin-4(3h)-one
CC(=O)N1CCC(CC1)C2=NNC(=O)[C@H]2N=Nc3ccc(Cl)cc3	XHL	(4r)-5-(1-acetylpiperidin-4-yl)-4-[(e)-(4-chlorophenyl)diazenyl]-2,4-dihydro-3h-pyrazol-3-one
CN1CCN(CC1)c2ccc(cc2)n3ncc4cc(C#N)c(cc34)c5c(C)cccc5F	XHM	6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1h-indazole-5-carbonitrile
CN1C=C(C(=CC1=O)NCC(=O)N[C@@H]2CC[C@@H](O)CC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O	XHN	2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{n}-(4-oxidanylcyclohexyl)ethanamide
COc1ccccc1OC[C@H](O)CN2CCN(CC2)CC(=O)Nc3c(C)cccc3C	XHO	(r)-ranolazine
NC1=NC2=NCC(=C)N=C2C(=O)N1	XHP	2-amino-6-methylidene-6,7-dihydropteridin-4(3h)-one
Clc1cc(Cl)cc(COC(=O)N2CC3(C[C@@H](CO3)NC(=O)c4ccc5nn[nH]c5c4)C2)c1	XHQ	(3,5-dichlorophenyl)methyl (7r)-7-[(1h-benzotriazole-6-carbonyl)amino]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
NN=NCCCCCCCCN[C@H]1C[C@@H](O)[C@H](O)[C@H]1CO	XHR	(1r,2r,3r,4s)-4-[8-(azanyldiazenyl)octylamino]-3-(hydroxymethyl)cyclopentane-1,2-diol
COc1cccc(F)c1c2cc3n(ncc3cn2)c4cccc(n4)N5CCN(C)CC5	XHS	6-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-1h-pyrazolo[4,3-c]pyridine
Cc1sc(NC(=O)c2cccc(c2)[C@H]3C[C@@H](O)N4c5cc(C)c(C)cc5N(C[C@H](O)[C@@H](O)[C@@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)C9=NC(=O)NC(=O)[C@@]349)nn1	XHT	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2s,3r,4s)-2,3,4-trihydroxy-5-[(1r,3r,3as,13r)-1-hydroxy-10,11-dimethyl-3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1h-benzo[g]pyrrolo[2,1-e]pteridin-8(4h)-yl]pentyl dihydrogen diphosphate (non-preferred name)
Fc1ccc(OC2CC2)cc1c3cc(C#N)c(Cl)cc3OCc4n[nH]c5ncccc45	XHU	(1p)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(1h-pyrazolo[3,4-b]pyridin-3-yl)methoxy][1,1'-biphenyl]-3-carbonitrile
COc1cccc(F)c1c2cc3n(ncc3cn2)c4ccc(cc4)N5CCN(C)CC5	XHV	6-(2-fluoro-6-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1h-pyrazolo[4,3-c]pyridine
Clc1cncc(c1)C(=O)N2CCCN(CC2)Cc3ccccc3Cl	XHW	(5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone
Cc1sc(NC(=O)c2cccc(c2)[C@H]3C[C@@H]3NC4CCC4)nn1	XHX	3-[(1r,2s)-2-(cyclobutylamino)cyclopropyl]-n-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
Cc1ccc2oc(C#Cc3ccc(cc3)C(O)=O)c(CC(O)=O)c2c1	XHY	4-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid
Oc1ccc2cc(ccc2c1C=O)C#C	XHZ	6-ethynyl-2-hydroxynaphthalene-1-carbaldehyde
Cc1cncc(CC(=O)N2CCC[C@H]2c3cccc(Cl)c3)c1	XI0	1-[(2~{s})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone
FC(F)(F)[S](=O)(=O)N[C@H]1CC[C@@H](CC1)Oc2ccc(C#N)c(Cl)c2	XI1	n-[4-(3-chloranyl-4-cyano-phenoxy)cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide
C[C@H](C[S](C)(=O)=O)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12	XI2	6-(2,4-difluorophenoxy)-n-[(1r)-1-methyl-2-(methylsulfonyl)ethyl]-1h-pyrazolo[3,4-d]pyrimidin-3-amine
Cc1ccc(cc1F)n2cc3c(ncnc3N4CCC[C@@H](C4)C(=O)NCc5ccc6sccc6c5)n2	XI3	(3s)-n-[(1-benzothiophen-5-yl)methyl]-1-[(2p)-2-(3-fluoro-4-methylphenyl)-2h-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CCc1ccc(OCC2=NNC(=O)N2C)c(Oc3cc(cc(c3)C4CC4)C#N)c1F	XI4	3-cyclopropyl-5-{3-ethyl-2-fluoro-6-[(4-methyl-5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)methoxy]phenoxy}benzonitrile
CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)Nc1ccc(cc1)C(C)=O)[P](O)(O)=O	XI5	[(2~{s})-1-[[1-[(4-ethanoylphenyl)amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid
Nc1nccc2n(cnc12)[C@@H]3C=C(CO)[C@@H](O)[C@H]3O	XI6	dznep
OC(=O)C(=O)CC(=O)c1ccccc1	XI7	2-4-dioxo-4-phenylbutanoic acid
CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CC2=CN=C3C=CC(=CN3C2=O)C4CCN(CC4)C(C)=O	XI8	2-[(5m,9am)-7-(1-acetylpiperidin-4-yl)-4-oxo-4h-pyrido[1,2-a]pyrimidin-3-yl]-n-[(3,4-dichlorophenyl)methyl]-n-methylacetamide
C1[C@@H]2Cc3c([nH]nc3c4[nH]nnn4)[C@H]12	XI9	(3m,4ar,5ar)-3-(1h-tetrazol-5-yl)-4,4a,5,5a-tetrahydro-1h-cyclopropa[4,5]cyclopenta[1,2-c]pyrazole
CC(C)=CCC[C@@]1(C)Oc2ccc(cc2C[C@@H]1O)C(O)=O	XIA	(2r,3s)-2-methyl-2-(4-methylpent-3-enyl)-3-oxidanyl-3,4-dihydrochromene-6-carboxylic acid
C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)C(O)=O	XIB	n-[(benzyloxy)carbonyl]-l-tyrosyl-d-alanine
Clc1cc(Cl)c(cc1C(=O)Nc2ccccc2)[S](=O)(=O)N3CCCCC3	XIC	2,4-dichloro-n-phenyl-5-(piperidine-1-sulfonyl)benzamide
O[C@@H]1[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O	XID	(1s,2r,3r,4s,5r,6r)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]
O=Cc1cccnc1	XIE	nicotinaldehyde
O[C@@H]1CCNC[C@H]1O	XIF	piperidine-3,4-diol
COc1ccc(cc1)c2ccc(CN([C@H]3CCCc4ccccc34)C(=O)c5cc(C(O)=O)c(cc5C(O)=O)C(O)=O)cc2	XIG	5-{[(4'-methoxybiphenyl-4-yl)methyl][(1s)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid
CN1C(=O)N(C)c2nc(N3CCC[C@@H](N)C3)n(Cc4ccccc4C#N)c2C1=O	XIH	2-({8-[(3r)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl}methyl)benzonitrile
C[C@@](O)(CC(O)O)CC(O)=O	XII	(3r)-3,5,5-trihydroxy-3-methylpentanoic acid
Nc1ccc(CCc2ccc(cc2)C(O)=O)cc1	XIJ	4-(4-aminophenethyl)benzoic acid
COc1ccc(C=O)cc1OC	XIK	3,4-dimethoxybenzaldehyde
O[C@@H]1CO[C@@H](O[C@@H]2CCNC(=O)[C@H]2O)[C@H](O)[C@H]1O	XIL	(3s,4r)-3-hydroxy-2-oxopiperidin-4-yl beta-d-xylopyranoside
O[C@@H]1Cn2ccnc2[C@H](O)[C@H]1O	XIM	5,6,7,8-tetrahydro-imidazo[1,2-a]pyridine-6,7,8-triol
COC(=O)c1ccc\2c(NC(=O)C\2=C(Nc3ccc(cc3)N(C)C(=O)CN4CCN(C)CC4)/c5ccccc5)c1	XIN	methyl (3z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1h-indole-6-carboxylate
NCC(=O)N[C@](CCC(=O)N[C@@H](Cc1c([nH]c2ccccc12)Sc3ccc(cc3)[N+]([O-])=O)C(O)=O)(CCC(=O)N[C@@H](Cc4c([nH]c5ccccc45)Sc6ccc(cc6)[N+]([O-])=O)C(O)=O)CCC(=O)N[C@@H](Cc7c([nH]c8ccccc78)Sc9ccc(cc9)[N+]([O-])=O)C(O)=O	XIO	[(2~{s})-2-[[4-(2-azanylethanoylamino)-7-[[(2~{s})-3-[2-(4-nitrophenyl)sulfanyl-1~{h}-indol-3-yl]-1-oxidanylidene-1-sodiooxy-propan-2-yl]amino]-4-[3-[[(2~{s})-3-[2-(4-nitrophenyl)sulfanyl-1~{h}-indol-3-yl]-1-oxidanylidene-1-sodiooxy-propan-2-yl]amino]-3-oxidanylidene-propyl]-7-oxidanylidene-heptanoyl]amino]-3-[2-(4-nitrophenyl)sulfanyl-1~{h}-indol-3-yl]propanoyl]oxysodium
Nc1ccc(cc1)\C=C/c2ccc(cc2)C(O)=O	XIP	4-(4-aminostyryl)benzoic acid
COC1=C(O)OC(=C(O)C1=O)CO	XIQ	2-(hydroxymethyl)-5-methoxy-3,6-bis(oxidanyl)pyran-4-one
CN1CCN(CC1)c2ccc(cc2F)n3c(C)nc4ccc(nc34)c5ccnc(N)c5	XIR	(4p)-4-{(3m)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-3h-imidazo[4,5-b]pyridin-5-yl}pyridin-2-amine
OC(=O)c1ccc(cc1)P(c2ccccc2)c3ccccc3	XIS	4-diphenylphosphanylbenzoic acid
OC(=O)c1ccc(CCc2ccc(O)cc2)cc1	XIT	4-(4-hydroxyphenethyl)benzoic acid
Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c4ccc(cc4)c5[nH]cnc5)c1	XIU	2-(benzotriazol-1-yl)-~{n}-[(3-chlorophenyl)methyl]-~{n}-[4-(1~{h}-imidazol-5-yl)phenyl]ethanamide
Cc1cc(COc2n[nH]c3CCN(CCc23)C(=O)c4ccc(c(F)c4F)[S](N)(=O)=O)c(cc1Cl)C(C)(C)C	XIV	4-{3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6(1h)-carbonyl}-2,3-difluorobenzene-1-sulfonamide
Nc1ccc(cc1)c2n[nH]nc2c3ccc(cc3)C(O)=O	XIW	4-(5-(4-aminophenyl)-2h-1,2,3-triazol-4-yl)benzoic acid
Nc1[nH]nc(N)n1	XIX	3,5-diamino-1h-[1,2,4]triazole
OCc1[nH]c2ccccc2n1	XIY	2-hydroxymethyl-benzoimidazole
OC(=O)\C=C\c1ccncc1	XIZ	(e)-pyridin-4-yl-acrylic acid
Nc1ncc(/C=C/C(O)=O)cn1	XJ0	(e)-3-(2-amino-pyridine-5yl)-acrylic acid
N[C@@H]1CC[C@H](CC1)Nc2cncc(n2)c3cccc(\C=C\C(O)=O)c3	XJ1	(2e)-3-(3-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CNC[C@@H](O)CN1CCCc2ccccc2C1	XJ2	(2r)-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol
CNCCNCc1cccc(c1)c2nc(NC3CCOCC3)c(C)c(n2)c4c(C)onc4C	XJ3	n'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-n-methyl-ethane-1,2-diamine
CNCCNCc1cccc(c1)c2nc(Nc3ccccc3)c(C)c(n2)c4c(C)onc4C	XJ4	n'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylazanyl-pyrimidin-2-yl]phenyl]methyl]-n-methyl-ethane-1,2-diamine
CC1(C)CN(CC[C@@H]1N)C(=O)[C@@]23C[C@H]4C[C@@](C)(C2)C[C@](C4)(C3)c5ccccc5	XJ5	[(4s)-4-amino-3,3-dimethylpiperidin-1-yl][(1s,3r,5r,7s)-3-methyl-5-phenyladamantan-1-yl]methanone
Clc1ccc2C[C@H](Cc2c1)Nc3ncc(cn3)C(=O)N4CCC45COC5	XJ6	(2-{[(2s)-5-chloro-2,3-dihydro-1h-inden-2-yl]amino}pyrimidin-5-yl)(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC)CO[P](O)(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O	XJ7	(2s)-1-(butanoyloxy)-3-{[(r)-hydroxy{[(1r,2r,3s,4s,5r,6s)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate
Nc1ccc2c(CNC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccc5NC(=O)C=C(O)c5c4)cccc2n1	XJ8	n-[(1s)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1h-quinoline-6-carboxamide
Cc1cncc(CC(=O)N2CCc3cc(Cl)c(Cl)cc3C2)c1	XJ9	1-[6,7-bis(chloranyl)-3,4-dihydro-1h-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone
CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC)CO[P](O)(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	XJA	(2s)-1-(butanoyloxy)-3-{[(r)-hydroxy{[(1s,2r,3r,4r,5r,6s)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate
COc1ccc(cc1)c2nc(N)nc(N)c2OCCCOc3ccccc3CCC(O)=O	XJB	3-[2-(3-{[2,4-diamino-6-(4-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
Cc1cc(COc2n[nH]c3CCN(CCc23)C(=O)c4ccc(cc4)[S](N)(=O)=O)c(cc1Cl)C(C)(C)C	XJC	4-{3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6(1h)-carbonyl}benzene-1-sulfonamide
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P](O)(=O)OCCN	XJD	(10r,13s)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl tridecanoate
COc1cc(C)cc2OC(=O)C=C(C[P](O)(O)=O)c12	XJE	[(5-methoxy-7-methyl-2-oxo-2h-1-benzopyran-4-yl)methyl]phosphonic acid
O=C(Nc1ccccc1)OC[C@@]23CCCC[C@H]2NCCC3	XJF	[(4ar,8ar)-2,3,4,5,6,7,8,8a-octahydro-1h-quinolin-4a-yl]methyl n-phenylcarbamate
COc1cc(O)c(cc1C(C)C)C(=O)N2Cc3ccccc3C2	XJG	1,3-dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-yl-phenyl)methanone
Nc1cccc(C[C@@H]2CNC[C@@H]2Oc3cccc(Oc4ccccc4)c3)n1	XJH	6-{[(3r,4r)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
NC(=O)C[C@H](NC(=O)c1c[nH]nc1c2ccc(Cl)cc2F)c3ccc(F)c(Cl)c3	XJI	(3p)-n-[(1s)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-3-(4-chloro-2-fluorophenyl)-1h-pyrazole-4-carboxamide
O=C1CNCCN1	XJJ	piperazin-2-one
CNC(=O)c1nc(sc1c2ccc(Cl)cc2)N3CNc4cc(OC)c(OC)cc34	XJK	5-(4-chlorophenyl)-2-(5,6-dimethoxy-2,3-dihydro-1h-benzimidazol-1-yl)-n-methyl-1,3-thiazole-4-carboxamide
Nc1ccc(cc1)c2ccnn2c3ccc(cc3)C(O)=O	XJL	4-(5-(4-aminophenyl)-1h-pyrazol-1-yl)benzoic acid
Cc1[nH]nnn1	XJM	5-methyl-1h-tetrazole
CCCCCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(O)=O	XJN	3-(2-{3-[(2,4-diamino-6-pentylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2ccccc2CN(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C	XJO	(3r,4s,5s,7r,9e,11r,12r)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 2-[(dimethylamino)methyl]benzoate
N[C@H]1CS[C@@H](N)N1	XJP	(2s,4r)-1,3-thiazolidine-2,4-diamine
Clc1ccc(CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C[C@H]5CCOC5)cc1Cl	XJQ	n-[(3,4-dichlorophenyl)methyl]-2-[4-oxo-6-(4-{[(3s)-oxolan-3-yl]methyl}piperazin-1-yl)quinazolin-3(4h)-yl]acetamide
COc1ccc(OCC(=O)NC2=C(C)N(C)N(C2=O)c3ccccc3)cc1	XJR	n-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1h-pyrazol-4-yl)-2-(4-methoxyphenoxy)acetamide
CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O	XJS	2'-deoxy-5-[9-(3-{[4-(diethylamino)-4-oxobutanoyl]amino}propyl)-18-ethyl-5,8,14,17-tetraoxo-4,9,13,18-tetraazaicos-1-yn-1-yl]uridine 5'-(tetrahydrogen triphosphate)
Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3cccc(c3)C(F)(F)F	XJT	3-{2-[3-({(6m)-2,4-diamino-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
CNC(=O)CN1Cc2ccccc2C[C@H](NC(=O)CCc3ccc(Cl)cc3Cl)C1=O	XJU	3-(2,4-dichlorophenyl)-n-{(4r)-2-[2-(methylamino)-2-oxoethyl]-3-oxo-2,3,4,5-tetrahydro-1h-2-benzazepin-4-yl}propanamide
O=C1NCCN1	XJV	imidazolidin-2-one
C\C=C(/C#N)c1ccc(cc1)C(O)=O	XJW	4-[(~{z})-1-cyanoprop-1-enyl]benzoic acid
CC(C)c1cc(c(O)cc1O)C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2	XJX	onalespib
OB(O)C1CCC1	XJY	cyclobutylboronic acid
Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccc(cc3)C(F)(F)F	XJZ	3-{2-[3-({2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
COc1ccc(cc1)[C@]2(C)CCSC(=N2)N	XK0	(4s)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
NC[C@@H]1COCN1	XK1	1-[(4r)-1,3-oxazolidin-4-yl]methanamine
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3ccc4ccccc4c3)C(=O)N(Cc5ccc6ccccc6c5)[C@@H]1Cc7ccccc7	XK2	[4r-(4alpha,5alpha,6beta,7beta)]-hexahydro-5,6-dihydroxy-1,3-bis[2-naphthyl-methyl]-4,7-bis(phenylmethyl)-2h-1,3-diazepin-2-one
CCc1ccsc1c2cnc(N)c(n2)[C@H]3CC[C@@H](CC3)C(O)=O	XK3	4-[3-amino-6-(3-ethylthiophen-2-yl)pyrazin-2-yl]cyclohexane-1-carboxylic acid
N[C@H]1CCON1	XK4	(3r)-1,2-oxazolidin-3-amine
Clc1ccc2n(CCO[C@@H]3CCCCO3)c4C(=O)NCCc4c2c1	XK5	6-chloro-9-(2-{[(2s)-oxan-2-yl]oxy}ethyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indol-1-one
OC(=O)C1=CNc2c(cccc2[S](F)(=O)=O)C1=O	XK6	8-(fluorosulfonyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
NC(=O)C1(N)CC1	XK7	1-aminocyclopropane-1-carboxamide
Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(CCCCO)n1	XK8	3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
CC(=N\NC(=N)NO)/c1ccc(NC(=O)c2[nH]c3c(cccc3[N+]([O-])=O)c2)cc1	XK9	n-{4-[(1e)-n-(n-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}-7-nitro-1h-indole-2-carboxamide
Cc1nc(sc1C(=O)c2sc(N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nc2)c4cnccn4	XKA	[2-[[(2~{s},3~{s},4~{s},5~{s},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone
Nc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](COC(=O)NCCc5c[nH]c6ccccc56)[C@@H](O)[C@H]4O	XKB	5'-o-[(3-indolyl)-1-ethyl]carbamoyl 2-aminoethenoadenosine
COc1ncc(C)cc1CC[C@@](O)(CC(O)=O)C(O)=O	XKC	(2r)-2-hydroxy-2-[2-(2-methoxy-5-methylpyridin-3-yl)ethyl]butanedioic acid
CNC(=O)[C@@H](C)N	XKD	n-methyl-d-alaninamide
O[C@@H]1CC[C@@]2([C@H]1CC(=C2c3ccccc3)CCCCCCCCCc4[nH]nnn4)C(=C)c5ccccc5	XKE	(1~{r},3~{a}~{r},6~{a}~{r})-4-phenyl-3~{a}-(1-phenylethenyl)-5-[9-(1~{h}-1,2,3,4-tetrazol-5-yl)nonyl]-2,3,6,6~{a}-tetrahydro-1~{h}-pentalen-1-ol
CNc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](COC(=O)NCCc5c[nH]c6ccccc56)[C@@H](O)[C@H]4O	XKF	5'-o-[(3-indolyl)-1-ethyl]carbamoyl n2-methyl-2-aminoethenoadenosine
COc1cc2CCN3C(=O)N(C)C(C=C3c2cc1OC)=Nc4c(C)cc(C)cc4C	XKG	(2e)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4h-pyrimido[6,1-a]isoquinolin-4-one
C[C@H]([C@H](C)C(O)=O)C(O)=O	XKH	(2r,3s)-2,3-dimethylbutanedioic acid
Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccccc3C(F)(F)F	XKI	3-{2-[3-({(6m)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	XKJ	dodecyl beta-d-glucopyranoside
Nc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](CO[S](=O)(=O)NC(=O)CCc5c[nH]c6ccccc56)[C@@H](O)[C@H]4O	XKK	5'-o-[n-(3-indolepropionic acid)sulfamoyl] 2-aminoethenoadenosine
CCNC(=O)c1cc(on1)c2c(O)cc(O)cc2Oc3ccc(cc3)[N+]([O-])=O	XKL	5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-n-ethyl-1,2-oxazole-3-carboxamide
CN1CCC(CC1)NC(=O)OCC#Cc2c(F)cc(OCc3nnc(S[C@@H]4CCCC=C4)n3c5cccnc5)cc2F	XKM	3-(4-{[(4p)-5-{[(1r)-cyclohex-2-en-1-yl]sulfanyl}-4-(pyridin-3-yl)-4h-1,2,4-triazol-3-yl]methoxy}-2,6-difluorophenyl)prop-2-yn-1-yl (1-methylpiperidin-4-yl)carbamate
COc1ccccc1Cn2cnc3cc(ccc23)C(=O)N4CCN(C[C@H]4C)Cc5cc(cc(c5)[S](F)(=O)=O)C#C	XKN	3-ethynyl-5-{[(3r)-4-{1-[(2-methoxyphenyl)methyl]-1h-benzimidazole-5-carbonyl}-3-methylpiperazin-1-yl]methyl}benzene-1-sulfonyl fluoride
CNc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](CO[S](=O)(=O)NC(=O)CCc5c[nH]c6ccccc56)[C@@H](O)[C@H]4O	XKO	5'-o-[n-(3-indolepropionic acid)sulfamoyl] n2-methyl-2-aminoethenoadenosine
CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN	XKP	(11r,14s)-17-amino-14-hydroxy-8,14-dioxo-9,13,15-trioxa-14lambda~5~-phosphaheptadecan-11-yl decanoate
CNC(=O)[C@H](O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C	XKQ	methyl {(2s)-1-[(1s,3ar,6as)-1-{[(2r,3s)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1h)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
NC[C@H](NC(=O)c1[nH]c(cc1)c2cc(F)c(Cl)c(F)c2)c3sc(CO)c(CO)n3	XKR	n-{(1s)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3,5-difluorophenyl)-1h-pyrrole-2-carboxamide
OC1CNC1	XKS	azetidin-3-ol
Fc1ccc(Cc2cccc3CCN(Cc23)C(=O)Cc4ccc(Cl)c(Cl)c4)cc1	XKT	2-(3,4-dichlorophenyl)-1-{8-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-2(1h)-yl}ethan-1-one
CC(C)(O)Cn1cc(cn1)c2nc(NC3CCN(CC3)[S](=O)(=O)C4CC4)ncc2C(F)(F)F	XKU	1-{(4m)-4-[2-{[1-(cyclopropanesulfonyl)piperidin-4-yl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]-1h-pyrazol-1-yl}-2-methylpropan-2-ol
CC[C@H](N)C(N)=O	XKV	(2r)-2-aminobutanamide
NC[C@H](NC(=O)c1[nH]c(cc1)c2ccc(cn2)C(F)(F)F)c3sc(CO)cn3	XKW	(5m)-n-{(1s)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-[5-(trifluoromethyl)pyridin-2-yl]-1h-pyrrole-2-carboxamide
COc1ccccc1C2CCN(CC2)C(=O)c3cn(CC(=O)N(C)C)c4cc(Cl)c(C)cc34	XKX	2-{6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-5-methyl-1h-indol-1-yl}-n,n-dimethylacetamide
N#C[C@@H]1CNCN1	XKY	(4s)-imidazolidine-4-carbonitrile
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)CO[P](O)(=O)OC[C@H](O)CO	XL0	(7z,19r,22s,25r)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacos-7-en-19-yl (9z)-octadec-9-enoate
CCS	XL1	ethanethiol
C[C@@H](N(C)C)c1ccc(Nc2sc3cc(F)cc(C(N)=O)c3n2)cc1	XL2	2-({4-[(1r)-1-(dimethylamino)ethyl]phenyl}amino)-6-fluoro-1,3-benzothiazole-4-carboxamide
CCCS	XL3	propane-1-thiol
C[C@@H](CN)c1c[nH]c2ccccc12	XL4	(2r)-2-(1h-indol-3-yl)propan-1-amine
CCC(=O)Nc1cccc(F)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2	XL5	n-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-fluorophenyl]propanamide
CCC(=O)Nc1cccc(C)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2	XL6	n-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-methylphenyl]propanamide
CCC(=O)Nc1cc(F)cc(Cl)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2	XL7	n-[3-chloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-5-fluorophenyl]propanamide
CCC(=O)Nc1cc(Cl)cc(Cl)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2	XL8	n-[3,5-dichloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)phenyl]propanamide
CCC(=O)N[C@H]1CCOC[C@H]1Nc2ncc3cc(ccc3n2)c4c(Cl)c(OC)cc(OC)c4Cl	XL9	n-[(3s,4s)-3-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}oxan-4-yl]propanamide
OB(O)c1ccc(/C=C/c2cccc(c2)C(O)=O)c(Cl)c1	XLB	3-[(e)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid
CN1CCN(CC1)Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc4ccc(Cl)cc4)c2Cl	XLC	3-chloro-n-[4-chloro-2-[[(4-chlorophenyl)amino]carbonyl]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]-2-thiophenecarboxamide
COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c3scc(CN(C)C4=NCCO4)c3Cl	XLD	3-chloro-n-[4-chloro-2-[[(5-chloro-2-pyridinyl)amino]carbonyl]-6-methoxyphenyl]-4-[[(4,5-dihydro-2-oxazolyl)methylamino]methyl]-2-thiophenecarboxamide
Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)Cc4ccc(cc4)[S](N)(=O)=O)C(F)(F)F)n1	XLE	4-{[1-(3-{2-[(5-methyl-2h-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]methyl}benzene-1-sulfonamide
OC[C@@]1(O)OC[C@@H](O)[C@@H]1O	XLF	beta-d-xylulofuranose
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O	XLI	n-acetyl-l-leucyl-n-[(4s,5s,7r)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-l-methioninamide
C[C@H](CN)c1c[nH]c2ccccc12	XLJ	(2s)-2-(1h-indol-3-yl)propan-1-amine
C[C@H](CCC(=O)CF)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	XLK	(5r)-5-[(1r,3as,3br,5ar,7r,9as,9bs,11s,11ar)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
CC(C)(C)c1cc(Cl)c(cc1OCc2n[nH]c3ncccc23)C#N	XLL	4-tert-butyl-2-chloro-5-[(1h-pyrazolo[3,4-b]pyridin-3-yl)methoxy]benzonitrile
CCC\C=C/[S](=O)(=O)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)O	XLN	n~3~-{(2r)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-n-(3-{[(1z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide
Oc1ccc(/C=C/c2cccc(c2)C(O)=O)c(Cl)c1	XLO	3-[(e)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzoic acid
OC(=O)c1ccc2ncsc2c1	XLP	1,3-benzothiazole-6-carboxylic acid
Nc1nc2CN(C[C@@H]3CCC[C@@H](C3)C(F)(F)F)C(=O)c2c(n1)C(F)(F)F	XLQ	2-azanyl-4-(trifluoromethyl)-6-[[(1~{r},3~{s})-3-(trifluoromethyl)cyclohexyl]methyl]-7~{h}-pyrrolo[3,4-d]pyrimidin-5-one
O[C@@H](CN(O)C=O)[C@H](O)[C@H](O)CC(F)(F)[P](O)(O)=O	XLR	1,5,6-trideoxy-6,6-difluoro-1-(n-hydroxyformamido)-6-phosphono-d-ribo-hexitol
OC[C@@H](O)[C@H](O)[C@@H](O)C=O	XLS	d-xylose
O=C1NC=C(CCC(=O)N2C[C@H]3CCN(CC[C@H]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6)O1	XLT	5-{3-[(3ar,8as)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepin-2(1h)-yl]-3-oxopropyl}-1,3-oxazol-2(3h)-one
Cc1noc(N)c1C	XLV	3,4-dimethyl-1,2-oxazol-5-amine
Oc1cc(F)ccc1CNc2ncccc2c3ccncn3	XLW	5-fluoro-2-({[(3m)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol
OC(=O)CCCC(=O)NCCNC(=O)CCC(O)=O	XLX	4,4'-(ethylenediimino)bis[4-oxobutyrate]
C[C@H]1CNc2ccccc2C(=O)N1	XLY	(3r)-3-methyl-1,2,3,4-tetrahydro-5h-1,4-benzodiazepin-5-one
C[C@H](n1cc(CCCN)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4	XLZ	7-[(1~{s})-1-[4-(3-azanylpropyl)-1,2,3-triazol-1-yl]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
NC1Cc2ccccc2C1	XM0	indan-2-amine
NC[C@H](Cc1ccc(Cl)cc1)C(=O)N2CCN(CC2)c3ncnc4[nH]ccc34	XM1	(2s)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine
C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O	XM2	n-[(benzyloxy)carbonyl]-o-tert-butyl-l-threonyl-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-phenylalaninamide
CC(=O)Nc1ccc(Cl)cc1C	XM4	n-(4-chloro-2-methylphenyl)acetamide
COC1=CC(=O)N(C)c2c3OCOc3ccc12	XM5	6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9h)-one
Oc1cc(F)ccc1CNc2ncccc2c3ccccn3	XM6	2-({[(2m)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol
CO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	XM7	5'-o-[(r)-hydroxy(methoxy)phosphoryl]adenosine
C[C@H](OCc1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4	XM8	7-[(1~{s})-1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
COC[C@@]12CN(CC(=O)N1CC3(CCN(CC3)c4ccncc4)O2)[S](=O)(=O)c5ccc6cc(Cl)ccc6c5	XMA	(-)-7-[(6-chloro-2-naphthalenyl)sulfonyl]tetrahydro-8a-(methoxymethyl)-1'-(4-pyridinyl)-spiro[5h-oxazolo[3,2-a]pyrazine-2(3h),4'-piperidin]-5-one
Clc1ccc2cc(ccc2c1)[S](=O)(=O)NC[C@H](NCC3CCN(CC3)c4ccncc4)C(=O)N5CC[S](=O)(=O)CC5	XMB	4-[(2r)-3-[[(6-chloro-2-naphthalenyl)sulfonyl]amino]-1-oxo-2-[[[1-(4-pyridinyl)-4-piperidinyl]methyl]amino]propyl]-thiomorpholine-1,1-dioxide
Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3C[C@@H](N(CC4CCN(CC4)c5ccncc5)C(=O)C3)C(=O)N6CCOCC6	XMC	4-[[4-[(6-chloro-2-naphthalenyl)sulfonyl]-6-oxo-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]-2-piperazinyl]carbonyl]morpholine
CCOC(=O)[C@H]1CN(CC(=O)N1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4	XMD	(2r)-4-[(6-chloro-2-naphthalenyl)sulfonyl]-6-oxo-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]-2-piperazinecarboxylic acid ethyl ester
O/N=C/C1(CCN(CC1)c2ccncc2)CN3CCN(CC3=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4	XME	4-[(6-chloro-2-naphthalenyl)sulfonyl]-1-[[4-hydroxyiminomethyl-1-(4-pyridinyl)-4-piperidinyl]methyl]piperazinone
OCC1(CCN(CC1)c2ccncc2)CN3CCN(CC3=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4	XMF	4-[(6-chloro-2-naphthalenyl)sulfonyl]-1-[[4-hydroxymethyl-1-(4-pyridinyl)-4-piperidinyl]methyl]piperazinone
OC(=O)[C@@H]1CN(CCN1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4	XMG	4-[(6-chloro-2-naphthalenyl)sulfonyl]-1-[[1-(4-pyridinyl)-4-piperidinyl] methyl]-2-piperazinecarboxylic acid
CCOC(=O)[C@H]1CN(CCN1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4	XMH	4-[(6-chloro-2-naphthalenyl)sulfonyl]-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]-2-piperazinecarboxylic acid ethyl ester
Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3CCN(CC4CCN(CC4)c5ccncc5)C(=O)C3	XMI	4-[(6-chloro-2-naphthalenyl)sulfonyl]-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]piperazinone
Clc1ccc(cc1)\C=C\[S](=O)(=O)N2CCN(CC3CCN(CC3)c4ccncc4)C(=O)C2	XMJ	4-[[(1e)-2-(4-chlorophenyl)ethenyl]sulfonyl]-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]piperazinone
Clc1ccc(cc1)\C=C\[S](=O)(=O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4	XMK	1-[[(1e)-2-(4-chlorophenyl)ethenyl]sulfonyl]-4-[[1-(4-pyridinyl)-4-piperidinyl]methyl]piperazine
Oc1cc(F)ccc1CNc2ncccc2c3c[nH]cn3	XML	5-fluoro-2-({[(3m)-3-(1h-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol
OC[C@H]1O[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@@H]1O	XMM	5-bromo-4-chloro-1h-indol-3-yl alpha-d-mannopyranoside
CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(CNC(=O)[C@@H](N)CO)c(F)c3	XMN	3-[4-[[[(2~{s})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-3-fluoranyl-phenyl]-7-propan-2-yl-1~{h}-indole-2-carboxylic acid
CC(C)C(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)NO	XMO	n-hydroxy-5'-o-(2-methylpropanoyl)cytidine
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c[nH+]c3C(=O)NC(=O)Nc23	XMP	xanthosine-5'-monophosphate
CN1CCN(CCCc2cc(Cl)c(c(Cl)c2)[S](=O)(=O)Nc3c(C)nn(C)c3C)CC1	XMQ	2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-n-(1,3,5-trimethyl-1h-pyrazol-4-yl)benzenesulfonamide
Oc1cc(F)ccc1CNc2ncccc2c3cocn3	XMR	5-fluoro-2-({[(3m)-3-(1,3-oxazol-4-yl)pyridin-2-yl]amino}methyl)phenol
Cn1nnc2cc(ccc12)[C@@H](CC(O)=O)c3ccc(Cl)cc3	XMS	(3s)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
C[C@H](NC(=O)c1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(CN5CCOCC5)nc4	XMU	7-[(1~{s})-1-[[4-(aminomethyl)phenyl]carbonylamino]ethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{h}-indole-2-carboxylic acid
CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)C#N)c4cccc(OC(F)(F)F)c4	XMV	4-{[5-({(2s)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1h-imidazol-1-yl]methyl}benzonitrile
C1Oc2cc3sc(Nc4scc(n4)c5ccccn5)nc3cc2O1	XMW	n-[(4m)-4-(pyridin-2-yl)-1,3-thiazol-2-yl]-2h-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine
Oc1cc(F)ccc1CNc2ncccc2c3ccon3	XMX	5-fluoro-2-({[(3m)-3-(1,2-oxazol-3-yl)pyridin-2-yl]amino}methyl)phenol
CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(F)(F)F)c4	XMY	(5s)-4-({1-[(4-bromophenyl)methyl]-1h-imidazol-5-yl}methyl)-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
CCOc1cncc(C)c1c2c([nH]c3c(cccc23)C(C)C)C(O)=O	XMZ	3-(3-ethoxy-5-methyl-pyridin-4-yl)-7-propan-2-yl-1~{h}-indole-2-carboxylic acid
CO[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@@]1(C)O)O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)c3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23	XN0	3',4'-demethoxy-nogalose-nogalamycinone
C[C@@H]([C@H](C[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc2cccnc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)c5ccccc5	XN1	n-[2-hydroxy-1-indanyl]-5-[(2-tertiarybutylaminocarbonyl)-4(3-pyridylmethyl)piperazino]-4-hydroxy-2-(1-phenylethyl)-pen tanamide
C[C@@H]([C@H](C[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc2ccc3OCOc3c2)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45)c6ccccc6	XN2	n-[2-hydroxy-1-indanyl]-5-[(2-tertiarybutylaminocarbonyl)-4(benzo[1,3]dioxol-5-ylmethyl)-piperazino]-4-hydroxy-2-(1-phe nylethyl)-pentanamide
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)Cc5ccc6OCOc6c5	XN3	n-[2(r)-hydroxy-1(s)-indanyl]-5-[(2(s)-tertiary butylaminocarbonyl)-4(benzo[1,3]dioxol-5-ylmethyl)-piperazino]-4(s)-hydroxy-2(r)-phenylmethylpentanamide
CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Cl)cc3)c4cccc(OC(F)(F)F)c4	XN4	(5s)-5-butyl-4-({1-[(4-chlorophenyl)methyl]-1h-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
Oc1cc(F)ccc1CNc2ncccc2c3ccsn3	XN5	5-fluoro-2-({[(3m)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol
CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(CNC(N)=N)c(F)c3	XN6	3-[4-(carbamimidamidomethyl)-3-fluoranyl-phenyl]-7-propan-2-yl-1~{h}-indole-2-carboxylic acid
OCCNCC(=O)NCCO	XN7	n,n~2~-bis(2-hydroxyethyl)glycinamide
CO[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@@]1(C)O)O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)c3cc4C(=O)c5c(O)ccc(O)c5C(=O)c4c(O)c23	XN8	 3',4'-demethoxy-nogalose-1-hydroxy-nogalamycinone
Oc1cc(F)ccc1CNc2ncccc2c3[nH]cnn3	XN9	5-fluoro-2-({[(3m)-3-(4h-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol
Cc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CCNCC5	XNA	n~8~-(cyclopropylmethyl)-n~4~-(2-methylphenyl)-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine
CSc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CCNCC5	XNB	n~8~-(cyclopropylmethyl)-n~4~-[2-(methylsulfanyl)phenyl]-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine
Cc1cccc(n1)C(=O)N2[C@@H](c3ccc(OCc4ccccc4)cc3F)C5=C(CC(C)(C)C[S]5(=O)=O)Nc6c(O)cccc26	XNC	(11s)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
CC(=O)N1[C@@H](c2ccc(Cl)cc2Cl)C3=C(CC(C)(C)CC3=O)Nc4c(O)cccc14	XND	(11r)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1h-dibenzo[b,e][1,4]diazepin-1-one
C[C@H](OC(=O)c1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(CN5CCOCC5)nc4	XNE	7-[(1~{s})-1-[4-(aminomethyl)phenyl]carbonyloxyethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{h}-indole-2-carboxylic acid
CO[P](=O)(OC)[C@H](Nc1ccc(cc1)[S](N)(=O)=O)c2ccc(cc2)[C@@H](Nc3ccc(cc3)[S](N)(=O)=O)[P](=O)(OC)OC	XNF	4-[[(~{s})-dimethoxyphosphoryl-[4-[(~{s})-dimethoxyphosphoryl-[(4-sulfamoylphenyl)amino]methyl]phenyl]methyl]amino]benzenesulfonamide
CCCCCCCCCC(=O)NCCCC(O)=O	XNG	4-(decanoylamino)butanoic acid
COc1nnc2ccc(nn12)N3CCC(CC3)c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4	XNH	(3~{r})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one
CC(=O)N1[C@@H](c2ccc(OCc3ccccc3)c(Cl)c2)C4=C(CC(C)(C)CC4=O)Nc5ccccc15	XNI	(11s)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1h-dibenzo[b,e][1,4]diazepin-1-one
Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc4scc(n4)c5cccnc5	XNJ	n-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide
Oc1cc(F)ccc1CNc2ncccc2c3nocn3	XNK	5-fluoro-2-({[(3m)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol
O[C@@H](Cn1c2ccccc2c3ccncc13)C4CCCCC4	XNL	(1~{r})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol
OCCN1CCN(CC1)C(=O)c2ccc(Nc3nccc(n3)c4ccc(Cl)cc4)cc2	XNM	(4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CSc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CC6(CNC6)C5	XNN	n~8~-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]hept-2-yl)-n~4~-[2-(methylsulfanyl)phenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine
CCCCCCOc1nsnc1C2=CCCN(C)C2	XNO	xanomeline
NC(=O)C1=CN2[C@@H](CC1)O[C@@H]3[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O[P](O)(O)=O)[C@@H]4O)n5cnc6c(N)ncnc56)O[C@@H]23	XNP	tricyclic nadph
C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3cc(F)cc(N[S](=O)(=O)c4ccc(F)cc4)c3C	XNR	n-(3-{[(3s)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide
COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	XNS	methyl ester octyl alpha-1o-d-mannopyrannoside
C[C@H](Oc1ccc(CCN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4	XNT	7-[(1~{s})-1-[4-(2-azanylethyl)phenoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
CCCCCCSc1nnc(COc2cc(F)c(cc2F)C#CCNC(=O)CC)n1c3cccnc3	XNU	n-[3-(2,5-difluoro-4-{[(4m)-5-(hexylsulfanyl)-4-(pyridin-3-yl)-4h-1,2,4-triazol-3-yl]methoxy}phenyl)prop-2-yn-1-yl]propanamide
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)N2C=CC=C(NC(=O)c3cc(C)on3)C2=O	XNV	ethyl (4r)-4-({(2s)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2h)-yl]pent-4-ynoyl}amino)-5-[(3s)-2-oxopyrrolidin-3-yl]pentanoate
COc1ccc(C[C@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(O)=O)cc1	XNW	(1r,2r,4s,5r)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid
OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3Cl)c4cccc(F)c24	XNX	4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1h-indazol-3-yl]benzoic acid
Nc1nccc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	XNY	[(2~{r},3~{s},4~{r},5~{r})-5-(4-azanyl-3~{h}-imidazo[4,5-c]pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
CC(=O)N1[C@@H](c2ccc(OCc3ccccc3)cc2Cl)C4=C(CC(C)(C)CC4=O)Nc5c(O)cccc15	XNZ	(11r)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1h-dibenzo[b,e][1,4]diazepin-1-one
C[C@H](OC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)c4cccc5c4[nH]c(C(O)=O)c5c6ccc(CN7CCOCC7)nc6	XO0	7-[(1~{s})-1-[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]carbonyloxyethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{h}-indole-2-carboxylic acid
CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(C#N)c(F)c3)c4cccc(OC(F)(F)F)c4	XO1	4-{[5-({(2s)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1h-imidazol-1-yl]methyl}-2-fluorobenzonitrile
O=C1NOC(=C1)[C@H]2CCN[C@H](C2)Cc3ccccc3	XO3	5-[(2r,4s)-2-(phenylmethyl)piperidin-4-yl]-1,2-oxazol-3-one
CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(F)cc3)c4cccc(OC(F)(F)F)c4	XO4	(5s)-5-butyl-4-({1-[(4-fluorophenyl)methyl]-1h-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
Cc1c2C[N@@]3CCN([C@@H](CCCCC[S](=O)(=O)Nc1cc(F)c2)C3)C(=O)CC4CC4	XO5	(1r,15s)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione
CCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(F)(F)F)c4	XO7	(5s)-4-({1-[(4-bromophenyl)methyl]-1h-imidazol-5-yl}methyl)-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
C[C@@H]1CN(C[C@H](C)O1)C(=O)Cn2ncc(n2)c3cc(F)c(OCc4nnc(SC5CCCCC5)n4c6cccnc6)cc3F	XO8	2-[(4p)-4-(4-{[(4p)-5-(cyclohexylsulfanyl)-4-(pyridin-3-yl)-4h-1,2,4-triazol-3-yl]methoxy}-2,5-difluorophenyl)-2h-1,2,3-triazol-2-yl]-1-[(2r,6s)-2,6-dimethylmorpholin-4-yl]ethan-1-one
S=C1Nc2ccccc2S1	XO9	1,3-benzothiazole-2(3h)-thione
CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(Cl)c4	XOA	(5s)-4-({1-[(4-bromophenyl)methyl]-1h-imidazol-5-yl}methyl)-5-butyl-1-(3-chlorophenyl)piperazin-2-one
ON1C(=O)N(C[C@@H]2COc3ccccc3O2)c4ccsc4C1=O	XOB	1-[[(3~{r})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanyl-thieno[3,2-d]pyrimidine-2,4-dione
O=C(CN1CCCCC1)NN2c3ccccc3Sc4ccccc24	XOC	n-phenothiazin-10-yl-2-piperidin-1-yl-ethanamide
OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=O)c3ncccn3)[C@H](O)[C@@H](O)[C@@H]1O	XOD	(1s,2s,3r,4s,5s)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(pyrimidin-2-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol
F[C@@H]1CNC[C@H](C1)Nc2nccc(n2)c3cccnc3Oc4cc(F)c(N[S](=O)(=O)Cc5ccccc5)c(F)c4F	XOE	1-phenyl-n-(2,3,6-trifluoro-4-{[(3m)-3-(2-{[(3r,5r)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide
CCN(c1ccccc1)[S](=O)(=O)c2ccc(Cl)c(c2)C(=O)Nc3ccccc3N4CCCC4=O	XOF	2-chloro-5-[ethyl(phenyl)sulfamoyl]-n-[2-(2-oxopyrrolidin-1-yl)phenyl]benzamide
C\C(CC\C=C(/C)C=O)=C/C=O	XOG	(2e,6e)-2,6-dimethylocta-2,6-dienedial
Cc1nonc1CNC(=O)c2c[nH]c3nccc(Oc4c(F)cc(NC(=O)NCCCN5CCOCC5)cc4F)c23	XOH	4-[2,6-bis(fluoranyl)-4-(3-morpholin-4-ylpropylcarbamoylamino)phenoxy]-~{n}-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1~{h}-pyrrolo[2,3-b]pyridine-3-carboxamide
CN1C[C@H](F)C[C@H]1COc2nc3cc(c(Cl)c4OC[C@@H]5CN(CCN5c(n2)c34)C(=O)C=C)c6nc(N)cc(C)c6C(F)(F)F	XOI	1-[(5m,8as,13r)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2s,4r)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8h)-yl]prop-2-en-1-one
CCN(CC)CCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3	XOJ	1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea
CC[C@H](S)CCCCC(=O)NCCCC[C@H](N)C(O)=O	XOK	(2~{s})-2-azanyl-6-[[(6~{s})-6-sulfanyloctanoyl]amino]hexanoic acid
O=C(Nc1sccn1)c2cccc3[nH]c(nc23)c4ccccc4N5CCNCC5	XOL	(2m)-2-[2-(piperazin-1-yl)phenyl]-n-(1,3-thiazol-2-yl)-1h-benzimidazole-4-carboxamide
Cc1ccc(CO[C@H]2CN(C2)C(=O)[C@H]3C[C@]4(COC(=O)N4)C3)cc1Cl	XOM	(2s,4r)-2-{3-[(3-chloro-4-methylphenyl)methoxy]azetidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one
Fc1cc(NC2=NCC3(CCOCC3)CO2)cc(F)c1Oc4ccnc5[nH]cc(c45)C6(CC6)C(F)(F)F	XON	~{n}-[3,5-bis(fluoranyl)-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1~{h}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine
Nc1ncccc1c2nc3ccc(nc3n2c4ccc(CNCCc5ccc(C=O)c(O)c5)cc4)c6ccccc6	XOO	4-{2-[({4-[(2p)-2-(2-aminopyridin-3-yl)-5-phenyl-3h-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)amino]ethyl}-2-hydroxybenzaldehyde
CN1[C@@H]2CC[C@H]1CC(C2)O[P](O)(=O)c3ccccc3	XOP	8-methyl-8-azabicyclo[3.2.1]octan-3-yl phenylphosphonate
Cn1nc(C)c(CCOc2cccnc2c3cccc(c3)N4CCNCC4)c1C	XOQ	1-[(3m)-3-{3-[2-(1,3,5-trimethyl-1h-pyrazol-4-yl)ethoxy]pyridin-2-yl}phenyl]piperazine
OC[C@@]1(F)COC(=NC1)Nc2cc(F)c(Oc3ccnc4[nH]cc(c34)C(F)(F)F)c(F)c2	XOR	[(5~{r})-2-[[3,5-bis(fluoranyl)-4-[[3-(trifluoromethyl)-1~{h}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]amino]-5-fluoranyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
OC(=O)c1cccc(/C=C/c2ccc(O)cc2)c1	XOS	3-[(e)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
OC(=O)c1n[nH]c2[C@@H]3C[C@@H]3Cc12	XOT	(4ar,5ar)-4,4a,5,5a-tetrahydro-1h-cyclopropa[4,5]cyclopenta[1,2-c]pyrazole-3-carboxylic acid
Cc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4ccccc4)cc1	XOU	(2r)-3-(benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid 
Fc1ccc(OC[C@H]2CCN(CC2)C(=O)[C@H]3C[C@]4(COC(=O)N4)C3)c(Cl)c1	XOV	(2s,4r)-2-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one
Oc1cc(F)ccc1CNc2ncccc2c3[nH]ccn3	XOW	5-fluoro-2-({[(3m)-3-(1h-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol
Cc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1	XOY	(r)-3-(benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
COCCNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(c4scnc4)c23)c(F)c1	XOZ	1-[3,5-bis(fluoranyl)-4-[[3-(1,3-thiazol-5-yl)-1~{h}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea
Nc1nc2[nH]cc(C#Cc3ccccc3)c2c(n1)N4CCCC4	XP0	5-(phenylethynyl)-4-(pyrrolidin-1-yl)-7h-pyrrolo[2,3-d]pyrimidin-2-amine
CN(C)c1ccc(cc1)C(O)=O	XP1	4-(dimethylamino)benzoic acid
CCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]3O[C@H](COC(=O)CCCCCCCCCC)[C@@H](O)[C@H](O)[C@@H]3O)OC(=O)CCCCCCC	XP2	(2r)-3-{[(r)-hydroxy({(1s,2r,3r,4r,5s,6s)-3,4,5-trihydroxy-2-(alpha-d-mannopyranosyloxy)-6-[(6-o-undecanoyl-beta-d-mannopyranosyl)oxy]cyclohexyl}oxy)phosphoryl]oxy}-2-(octanoyloxy)propyl undecanoate
CCCCC/C=C/CCC1=C(CO)C(=O)C[C@H](O)C1	XP3	(5~{r})-2-(hydroxymethyl)-3-[(~{e})-non-3-enyl]-5-oxidanyl-cyclohex-2-en-1-one
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)([O-])=O)OC(=O)CCCCCCCCCCCCC	XP4	1,2-dimyristoyl-sn-glycero-3-phosphate
CCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC	XP5	(4s,7r)-7-(heptanoyloxy)-4-hydroxy-n,n,n-trimethyl-10-oxo-3,5,9-trioxa-4-phosphahexadecan-1-aminium 4-oxide
NCCc1c[nH]c2cccc(O[P](O)(O)=O)c12	XP6	norbaeocystin
Fc1ccc(OCC2CCN(CC2)C(=O)CC[C@@H]3CCC(=O)N3)c(Cl)c1	XP7	(5s)-5-(3-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one
C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCCCS)C(O)=O	XP8	o-phosphono-n-(8-sulfanyloctanoyl)-l-threonine
C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCCCCS)C(O)=O	XP9	o-phosphono-n-(9-sulfanylnonanoyl)-l-threonine
CCCCCCCCCC(=O)OC[C@H](CO[P](O)([O-])=O)OC(=O)CCCCCCCCC	XPA	1,2-didecanoyl-sn-glycero-3-phosphate
Nc1nc(OCCCC(=O)c2cccnc2)c3ncn([C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4)c3n1	XPB	o6-[4-oxo-4-(3-pyridyl)butyl]-2'-deoxyguanosine-5'-monophosphate
N[C@H]1CNC[C@@H]1C(O)=O	XPC	(3s,4r)-4-aminopyrrolidine-3-carboxylic acid
Fc1ccc(OCC2CCN(CC2)C(=O)c3ccc4OCC(=O)Nc4c3)c(Cl)c1	XPD	6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2h-1,4-benzoxazin-3(4h)-one
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	XPE	3,6,9,12,15,18,21,24,27-nonaoxanonacosane-1,29-diol
CC(C)[S](=O)(=O)N[C@H]1COC[C@H]1Oc2ccc(cc2)c3sc(cc3)C#N	XPF	n-{(3s,4s)-4-[4-(5-cyanothiophen-2-yl)phenoxy]tetrahydrofuran-3-yl}propane-2-sulfonamide
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O	XPG	7-[(1r,3r)-3-hydroxy-2-[(1e,3s)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid
N[C@H](Cc1ccccc1)[P](O)(O)=O	XPH	[(1s)-1-amino-2-phenylethyl]phosphonic acid
COc1cc(OC)c(cc1OC)[C@@H]2OC(=O)C(=C2)Nc3ccc(cc3)[S](N)(=O)=O	XPI	4-[[(2~{r})-5-oxidanylidene-2-(2,4,5-trimethoxyphenyl)-2~{h}-furan-4-yl]amino]benzenesulfonamide
CNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	XPJ	1-deoxy-1-(methylamino)-d-allitol
C[C@@H]([N+]#[C-])[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC=O	XPK	[(1~{r})-1-[(3~{s},5~{s},8~{r},9~{s},10~{s},13~{s},17~{r})-3-methanoyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-methylidyne-azanium
C[C@@H]1C[C@H](N)N[C@H]1C(=O)NCCCC[C@H](N)C(O)=O	XPL	n~6~-[(3r,5r)-5-amino-3-methyl-d-prolyl]-l-lysine
CCCCCCCCCCCCCCC(C(O)=O)C(O)=O	XPM	tetradecylpropanedioic acid
CNCCc1c[nH]c2cccc(O[P](O)(O)=O)c12	XPN	baeocystin
O[P](O)(=O)OC=O	XPO	formyl phosphate
CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2[n](C)cc(NC(=O)c3cc(NC(=O)c4ncc[n]4C)c[n]3C)c2O)c[n]1C	XPP	hydroxypyrrole-imidazole-pyrrole polyamide
OC(=O)[C@@H]1C[C@@H]2CC[C@H](C[C@@H]2N1)O[S](O)(=O)=O	XPR	(2s,3as,6r,7as)-6-(sulfooxy)octahydro-1h-indole-2-carboxylic acid
CNC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	XPS	6-deoxy-6-(methylamino)-d-galactitol
CCC[S](Cl)(CCC)CCC	XPT	1-[chloro(dipropyl)-lambda~4~-sulfanyl]propane
Cc1cc(ccc1[S](N)(=O)=O)B2OC(C)(C)C(C)(C)O2	XPU	2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide
OC(=O)Cc1coc2cc(ccc12)c3ccccc3	XPV	(6-phenyl-1-benzofuran-3-yl)acetic acid
CC(C)(O)c1cnc(cn1)N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(cc45)C#N)C3)OC2=O	XPW	1-({(5s,7s)-3-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl}methyl)-1h-benzimidazole-6-carbonitrile
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)O[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)OC(=O)CCCCCCCCCCCCCCC	XPX	(2r)-3-[(hydroxy{[(2r,3r,5s,6r)-3,4,5-trihydroxy-2,6-bis(alpha-d-mannopyranosyloxy)cyclohexyl]oxy}phosphoryl)oxy]propan e-1,2-diyl dihexadecanoate
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)(F)F	XPY	5-{[(1r,2s)-2-aminocyclohexyl]amino}-n-[1-methyl-3-(trifluoromethyl)-1h-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(O)=O	XPZ	(2~{s})-2-(hexadecanoylamino)-3-phenyl-propanoic acid
Cc1n[nH]c2cc(O)ccc12	XQ0	3-methyl-1h-indazol-6-ol
COc1cccc(c1)c2ccc3c(CC(O)=O)coc3c2	XQ1	[6-(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid
Nc1ncccc1c2nc3ccc(nc3n2c4ccc(CNC(=O)Cc5ccc(C=O)c(O)c5F)cc4)c6ccccc6	XQ2	n-({4-[(2p)-2-(2-aminopyridin-3-yl)-5-phenyl-3h-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)-2-(2-fluoro-4-formyl-3-hydroxyphenyl)acetamide
CC(C)C[C@H](NC(=O)c1sc2ccccc2c1)C(=O)N3CCN(CC3)C(=O)[C@H](CO)N[S](=O)(=O)c4ccc(Cl)cc4Cl	XQ3	n-[(2s)-1-{4-[n-(2,4-dichlorobenzene-1-sulfonyl)-l-seryl]piperazin-1-yl}-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CNCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(C/C(=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]4O[C@@]14C)C)cc(OC)c2Cl	XQ4	(1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2s)-2-{methyl[3-(methylamino)propanoyl]amino}propanoate (non-preferred name)
C[C@H](n1cc(CNC(N)=N)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4	XQ5	7-[(1~{s})-1-[4-(carbamimidamidomethyl)-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
C[C@H]1CN(CCN1c2nc(OC[C@@]34CCCN3CC(=C)C4)nc5c(F)c(c(Cl)cc25)c6nc(N)cc(C)c6C(F)(F)F)C(=O)\C=C\c7cccc8CCNCc78	XQ6	(2e)-1-{(3s)-4-[(7m)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4r,7as)-2-methylidenetetrahydro-1h-pyrrolizin-7a(5h)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one
NCC[C@@H](O)c1cccc(OCC2CCC(F)(F)CC2)c1	XQ7	(1r)-3-amino-1-{3-[(4,4-difluorocyclohexyl)methoxy]phenyl}propan-1-ol
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3CC=C(CO)[C@@H]23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	XQ8	geniposidic acid
C[S](=O)(=O)N1CCC(CC1)NC(=O)NC23CC4CC(CC(C4)C2)C3	XQ9	1-(1-adamantyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O	XQA	udp-di-n-acetyl-alpha-bacillosamine
O[C@@H](C[C@H](C(O)=O)C(=N)C(O)=O)C=O	XQB	2-imino,3-carboxy,5-hydroxy,6-oxo hexanoic acid
CC(C)(Cc1ccc(O)cc1)NC[C@H](O)c2ccc(O)c(O)c2	XQC	4-[(1r)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino}ethyl]benzene-1,2-diol
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N[C@@](C)(O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O[P](O)(O)=O)n5cnc6c(N)ncnc56	XQD	[(2~{r},3~{r},4~{s},5~{s},6~{r})-3-acetamido-5-[[(1~{s})-1-[2-[3-[[(2~{r})-4-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-1-oxidanyl-ethyl]amino]-6-methyl-4-oxidanyl-oxan-2-yl] [[(2~{r},3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
C[C@H](n1cc(CNC(=O)[C@@H](N)CO)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4	XQE	7-[(1~{s})-1-[4-[[[(2~{s})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
C[C@](N(C(=O)[C@@H](F)Cl)c1ccc(OC(F)(F)F)cc1)(C(=O)NC2CCC(F)(F)CC2)c3cncnc3	XQF	(2~{r})-~{n}-[4,4-bis(fluoranyl)cyclohexyl]-2-[(2-chloranyl-2-fluoranyl-ethanoyl)-[4-(trifluoromethyloxy)phenyl]amino]-2-pyrimidin-5-yl-propanamide
CSc1ncnc2[nH]cnc12	XQG	6-methylsulfanyl-9h-purine
COC(=O)Cc1cc(O)cc(O)c1	XQI	methyl 2-(3,5-dihydroxyphenyl)ethanoate
Cc1cccc(I)c1	XQJ	1-iodo-3-methylbenzene
COC(=O)c1c(C)n[nH]c1c2oncc2	XQK	methyl 5-isoxazol-5-yl-3-methyl-1h-pyrazole-4-carboxylate
COCCNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(c4ccn(n4)C(C)C)c23)c(F)c1	XQL	1-[3,5-bis(fluoranyl)-4-[[3-(1-propan-2-ylpyrazol-3-yl)-1~{h}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea
Cc1ccc(I)cc1	XQM	1-iodo-4-methylbenzene
O[B-]1O[C@H](CN[S](=O)(=O)c2ccc(Cl)cc2)c3ccccc13	XQN	4-chloranyl-n-[[(3s)-1-oxidanyl-3h-2,1$l^{4}-benzoxaborol-3-yl]methyl]benzenesulfonamide
CCCCCN1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1CC(=O)NC	XQO	2-[(2s,3s,4r,5r)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-n-methyl-ethanamide
CO[C@](NC(=O)[C@H](C(O)=O)c1ccc(O)cc1)([C@@H]2NC(=C(CO2)CSc3nnnn3C)C(O)=O)C(O)=O	XQP	(2r)-2-[(r)-carboxy{[(2r)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}methoxymethyl]-5-{[(1-methyl-1h-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2h-1,3-oxazine-4-carboxylic acid
C\C=C\C(=O)N1CCC[C@H]1c2nc(c3ccc(cc3)C(=O)Nc4ccccn4)c5n2ccnc5N	XQQ	4-[(4s)-8-amino-3-{(2s)-1-[(2e)-but-2-enoyl]pyrrolidin-2-yl}imidazo[1,5-a]pyrazin-1-yl]-n-(pyridin-2-yl)benzamide
N[S](=O)(=O)c1ccc(SC(=O)N2CCc3ncnc(Cc4ccc(cc4)C(F)(F)F)c3C2)cc1	XQR	s-(4-sulfamoylphenyl) 4-{[4-(trifluoromethyl)phenyl]methyl}-7,8-dihydropyrido[4,3-d]pyrimidine-6(5h)-carbothioate
C[C@H](NC(=O)c1ccc(cc1)C(N)=N)C(=O)N2CCC(CC2)OCC(O)=O	XQS	sibrafiban (active form)
C[C@@H](NC(=O)c1ccc(cn1)C#Cc2cccc(F)c2)C(C)(C)O	XQT	vu0424465
OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(NO)cc1	XQU	nitrosochloramphenicol
CCC(=O)Nc1cccc(Nc2nn3cccc(c4ccccc4)c3n2)c1	XQV	n-{3-[(8-phenyl[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl}propanamide
Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(cc4)[S](N)(=O)=O)C(F)(F)F)n1	XQW	4-[4-(3-{2-[(5-methyl-2h-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazine-1-sulfonyl]benzene-1-sulfonamide
O=C(C1CC1)N2CCN(CC2)c3ccnn4cc(cc34)c5ccc(cc5)N6CCNCC6	XQX	cyclopropyl(4-{(8r)-6-[4-(piperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl}piperazin-1-yl)methanone
CCCCN(CCCC)CCC[P](O)(O)=O	XQY	[3-(dibutylamino)propyl]phosphonic acid
CC(C)(C)NO	XQZ	n-t-butylhydroxylamine
Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCN(CC3)Cc4ccc(cc4F)[S](N)(=O)=O)C(F)(F)F)n1	XR0	3-fluoro-4-{[4-(3-{2-[(5-methyl-2h-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazin-1-yl]methyl}benzene-1-sulfonamide
CCN1C(=O)C(=Cc2cnc(Nc3ccc(cc3)N4CCN(C)CC4)nc12)c5ccc(cc5Cl)c6scnc6	XR1	6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8h)-one
Cc1cccc2nc3cccc(C(=O)NCC[NH2+]CC[NH2+]CCNC(=O)c4cccc5nc6cccc(C)c6[nH+]c45)c3[nH+]c12	XR2	1-methyl-9-[12-(9-methylphenazin-10-ium-1-yl)-12-oxo-2,11-diaza-5,8-diazoniadodec-1-anoyl]phenazin-10-ium
O[B-]1O[C@H](CN[S](=O)(=O)c2ccc(cc2)[N+]([O-])=O)c3ccccc13	XR3	n-[[(3s)-1-oxidanyl-3h-2,1-benzoxaborol-3-yl]methyl]-4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]benzenesulfonamide
Cc1cnc(Nc2ccc(c(F)c2)C(=O)NC3CCN(CC3)C(=O)CCOCCOCCOCCOCCOCCC(=O)N4CCC(CC4)NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c7)n6)cc5F)nc1Nc8ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c8	XR4	n,n'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide)
CN(CCOc1ccccc1)C(=O)/C=C/c2ccc(cc2Cn3nnc(C)n3)C(F)(F)F	XR6	(2e)-n-methyl-3-{2-[(5-methyl-2h-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}-n-(2-phenoxyethyl)prop-2-enamide
CC[S](=O)(=O)Nc1ccc(OCCOCCOCCOCCOc2ccc(N[S](=O)(=O)CC)cc2C3=CN(C)C(=O)c4ccccc34)c(c1)C5=CN(C)C(=O)c6ccccc56	XR7	n,n'-(oxybis{(ethane-2,1-diyl)oxyethane-2,1-diyloxy[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-4,1-phenylene]})di(ethane-1-sulfonamide)
C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN5CCCC5)cc4	XR8	5-[(azetidin-3-yl)amino]-2-methyl-n-[(1r)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide
O[B-]1O[C@H](C#N)c2ccccc12	XR9	(9s)-7-oxidanyl-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-9-carbonitrile
COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4	XRA	2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
Cc1cc(\C=C\C#N)cc(C)c1Oc2ccnc(Nc3ccc(N4CCN(CC4)[S](C)(=O)=O)c(c3)C#N)n2	XRB	5-[(4-{4-[(e)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile
Fc1ccc(Cc2ncnc3CCN(Cc23)C(=O)Cc4ccc(Cl)c(Cl)c4)cc1	XRC	2-(3,4-dichlorophenyl)-1-{4-[(4-fluorophenyl)methyl]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5h)-yl}ethan-1-one
CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CCl	XRD	clobetasol propionate
O[C@H]1CC[C@H](N1)C(O)=O	XRE	5-hydroxyproline
CC1=CN([C@@H]2C[C@@H](O)[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O	XRF	1-{2-deoxy-5-o-[(s)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-l-erythro-pentofuranosyl}-5-methylpyrimidine-2,4(1h,3h)-dione
CNC(=N)NC(=O)NC	XRG	1-methyl-3-(n-methylcarbamimidoyl)urea
CN(C)C1=NC(=O)N(c2cccc(NC(=O)COc3cccc(c3)N4C(=O)N=C(N(C)C)c5ccc(Cl)cc45)c2)c6cc(Cl)ccc16	XRH	2-[3-[7-chloranyl-4-(dimethylamino)-2-oxidanylidene-quinazolin-1-yl]phenoxy]-~{n}-[3-[7-chloranyl-4-(dimethylamino)-2-oxidanylidene-quinazolin-1-yl]phenyl]ethanamide
Cc1cc(OCc2cc([nH]n2)C(=O)N3CC[C@]4(CCOC4)C3)c(cc1C#N)C(C)(C)C	XRI	5-tert-butyl-2-methyl-4-({5-[(5s)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]-1h-pyrazol-3-yl}methoxy)benzonitrile
CCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1CC(=O)NC	XRJ	2-[(2s,3r,4r,5r)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-n-methyl-ethanamide
COC(=O)c1cccc(c1)[C@@H]2C[C@@H](O)N3c4cc(C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)C8=NC(=O)NC(=O)[C@@]238	XRK	methyl 3-{(1r,3s,3as,13r)-8-[(2s,3s,4r)-5-{[(s)-{[(s)-{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,4,5,6,8-hexahydro-1h-benzo[g]pyrrolo[2,1-e]pteridin-3-yl}benzoate (non-preferred name)
Cc1cc(/C=C/C#N)cc(C)c1N2CCC(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23	XRL	4-[(9-{4-[(e)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-6,7,8,9-tetrahydro-5h-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzonitrile
Fc1cc(NC2CCCC2)cc3N=C(CSC4CCNCC4)NC(=O)c13	XRM	7-(cyclopentylamino)-5-fluoro-2-{[(piperidin-4-yl)sulfanyl]methyl}quinazolin-4(3h)-one
N[S](=O)(=O)C1CCN(CC1)C(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)OCc4ccc(OC(F)(F)F)cc4	XRN	[4-(trifluoromethoxy)phenyl]methyl (3ar,6as)-5-(4-sulfamoylpiperidine-1-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1h)-carboxylate
OC(=O)C1=C(CCc2ccc(CC#N)cc2)C(=O)NC(=O)N1	XRO	5-{2-[4-(cyanomethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Cc1ccc(CSc2ncn(n2)c3ccccc3)cc1	XRP	3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1h-1,2,4-triazole
[O-][N+](=O)c1ccc(cc1)C(=O)Nc2cc(nn2c3ccccc3)c4ccccc4	XRQ	n-(1,3-diphenyl-1h-pyrazol-5-yl)-4-nitrobenzamide
NC1=Nc2sc(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1	XRR	n-{4-[3-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl}-l-glutamic acid
C[C@H](CCOc1nccn1C)N(C)C	XRS	(2r)-n,n-dimethyl-4-(1-methylimidazol-2-yl)oxy-butan-2-amine
CNC(=O)CCn1cc(CNCc2ccc(Br)cc2)c3ccccc13	XRT	3-[3-({[(4-bromophenyl)methyl]amino}methyl)-1h-indol-1-yl]-n-methylpropanamide
CCN(CC)CCNC(=O)c1cc(NC(=O)N2CC[C@@H](C2)N(CC)CC)ccc1Cl	XRU	(3s)-n-(4-chloro-3-{[2-(diethylamino)ethyl]carbamoyl}phenyl)-3-(diethylamino)pyrrolidine-1-carboxamide
Nc1cc(Cc2cnn(c2)c3ccc(F)cc3)c4[nH]nnc4n1	XRV	7-{[1-(4-fluorophenyl)-1h-pyrazol-4-yl]methyl}-1h-[1,2,3]triazolo[4,5-b]pyridin-5-amine
C[C@H](O)C(=O)NCCCC[C@H](N)C(O)=O	XRW	n~6~-[(2s)-2-hydroxypropanoyl]-l-lysine
C[C@H](CCOC(=O)N(C)C)N(C)C	XRX	3-(dimethylamino)butyl dimethylcarbamate
COCC(=O)N1CCC(CC1)c2ccc3N=CN(CC(=O)N(C)Cc4ccc(C#N)c(Cl)c4)C(=O)c3c2	XRZ	n-[(3-chloro-4-cyanophenyl)methyl]-2-{6-[1-(methoxyacetyl)piperidin-4-yl]-4-oxoquinazolin-3(4h)-yl}-n-methylacetamide
CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc23	XS0	namodenoson
Nc1cc([C@H]2CCN[C@H]3C[C@H](Cc4ccccc4)[C@@H](C3)Oc5cccc(Cn6cc2cn6)c5)c7nn[nH]c7n1	XS1	7-[(3r,4s,6s,10r)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3h-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CO[C@H]1OC[C@@H](S[C@@H]2OC[C@@H](S[C@@H]3OC[C@@H](SC4OCC(SC5OCC(O)C(O)C5O)C(O)C4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	XS2	methyl4,4ii,4iii,4iv-tetrathio-beta-d-xylopentoside
COc1cc(OC)cc(c1)c2cc3cnc(NCc4cn(nn4)C5CCN(CC5)Cc6ccccc6)nc3nc2NC(=O)NC(C)(C)C	XS4	1-~{tert}-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[1-(phenylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
CN1C(=O)NN=C1COc2cc(Cl)c(cc2c3cc(OC4CC4)ccc3F)C#N	XS5	(1p)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(4-methyl-5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carbonitrile
NCCCNCCCCCC(=O)NO	XS6	6-[(3-aminopropyl)amino]-n-hydroxyhexanamide
N[C@H]1CCOc2ccc(F)cc12	XS8	(4~{s})-6-fluoranyl-3,4-dihydro-2~{h}-chromen-4-amine
CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)[C@H]2C=C(C)C3=O)[C@@H]4C(C)(C)[C@]14OC(=O)CCCCCCCCC	XS9	(1ar,1bs,4as,7as,7bs,8r,9r,9as)-9a-(decanoyloxy)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1h-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl decanoate
NCCN[C@H](CCB(O)O)C(O)=O	XSA	(2r)-2-[(2-aminoethyl)amino]-4-boronobutanoic acid
Cc1nnn(Cc2cc(ccc2/C=C/C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc(cc5F)[S](N)(=O)=O)C(F)(F)F)n1	XSB	3-fluoro-4-[(3ar,6as)-5-[(2e)-3-{2-[(5-methyl-2h-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}prop-2-enoyl]hexahydropyrrolo[3,4-c]pyrrole-2(1h)-carbonyl]benzene-1-sulfonamide
Nc1cc(Cc2cnn(Cc3cccc(Oc4ccccc4)c3)c2)c5nn[nH]c5n1	XSD	7-({1-[(3-phenoxyphenyl)methyl]-1h-pyrazol-4-yl}methyl)-3h-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Fc1cnc(Nc2ccc(cn2)C(=O)N3CCNCC3)nc1c4ccc5scnc5c4	XSE	(6-{[(4p)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone
CN(Cc1ccc(Cl)c(OC(F)(F)F)c1)C(=O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(C)=O	XSF	2-[6-(1-acetylpiperidin-4-yl)-4-oxoquinazolin-3(4h)-yl]-n-{[4-chloro-3-(trifluoromethoxy)phenyl]methyl}-n-methylacetamide
Nc1cc([C@H](CCN[C@@H]2CCc3ccccc23)c4ccccc4)c5nn[nH]c5n1	XSG	7-[(1r)-3-{[(1r)-2,3-dihydro-1h-inden-1-yl]amino}-1-phenylpropyl]-3h-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CC(=O)N[C@H](CC#C)C(=O)N1CCC(CC1)COc2cccc3nc(N)nc(N)c23	XSH	~{n}-[(2~{r})-1-[4-[[2,4-bis(azanyl)quinazolin-5-yl]oxymethyl]piperidin-1-yl]-1-oxidanylidene-pent-4-yn-2-yl]ethanamide
NC1=Nc2sc(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1	XSI	n-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]pyridine-2-carbonyl}-l-glutamic acid
FC(F)(F)Oc1ccc(OCC(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1	XSK	1-[(3ar,6as)-5-(1h-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1h)-yl]-2-[4-(trifluoromethoxy)phenoxy]ethan-1-one
O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2ccccc2F	XSL	[2-[2-[[2,2-bis(fluoranyl)-2-(2-fluorophenyl)ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid
OB(O)CC[C@@H](NCc1c[nH]cn1)C(O)=O	XSM	(2r)-4-borono-2-{[(1h-imidazol-4-yl)methyl]amino}butanoic acid
N[C@@H](CC(O)=O)C(N)=O	XSN	l-alpha-asparagine
NC1=NC(=O)c2cc(CCCCc3cnc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)sc2N1	XSO	n-{5-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluoropyridine-2-carbonyl}-l-glutamic acid
OC(=O)[C@H](O[P](O)(O)=O)C=O	XSP	(2r)-3-oxo-2-(phosphonooxy)propanoic acid
CN1C(=O)NN=C1c2cc(OCC3CC3)c4ccccc4c2	XSQ	(5m)-5-[4-(cyclopropylmethoxy)naphthalen-2-yl]-4-methyl-2,4-dihydro-3h-1,2,4-triazol-3-one
CCCCCCOCCOCCNC(=O)c1c(F)c(F)c(C(O)=O)c(c1F)C2=C3C=C[C](C=C3[Si](C)(C)c4cc(ccc24)N5CCC5)=[N+]6C[CH2]C6	XSR	1-[(4am,10p)-7-(azetidin-1-yl)-10-[2-carboxy-3,4,6-trifluoro-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-5,5-dimethyldibenzo[b,e]silin-3(5h)-ylidene]azetidin-1-ium
COc1ccc2nc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC(C)(C)C(F)(F)F)c(nc2c1)C(F)(F)F	XSS	1,1,1-trifluoro-2-methylpropan-2-yl [(2r,6s,12z,13as,14ar,16as)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
O=C1NN=C2CN(CCN12)C(=O)N3CC4=C(C3)CN(C4)C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7	XSU	(4r)-7-[5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1h)-carbonyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3(2h)-one
COc1ccc2nc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7(CCC7)C(F)(F)F)c(nc2c1)C(F)(F)F	XSV	1-(trifluoromethyl)cyclobutyl [(2r,6s,12z,13as,14ar,16as)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
N[C@H](CCN1C(=O)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O)C(O)=O	XSX	3-[(3r)-3-amino-3-carboxypropyl]uridine 5'-(dihydrogen phosphate)
COc1ccc2nc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7C[C@H]8C[C@H]8C7)c(nc2c1)C(F)(F)F	XSY	(1r,3r,5s)-bicyclo[3.1.0]hexan-3-yl [(2r,6s,12z,13as,14ar,16as)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
Cn1c(COc2cc(Cl)c(cc2C(C)(C)C)C#N)ncc1C(=O)NC3COC3	XSZ	2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-1-methyl-n-(oxetan-3-yl)-1h-imidazole-5-carboxamide
Oc1cc(Cn2cc(nn2)C3CCCC3)ccc1Oc4ccccc4C#N	XT0	2-[4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile
C[C@@H]1CC[C@@]2(OCCC[C@H]2C)O[C@@H]1[C@@H](C)C[C@H](O)[C@H]3O[C@@H]4CC[C@@]5(CC[C@@H](O5)\C=C\[C@@H](C)[C@@H]6CC(=C[C@@]7(O[C@@H](CC[C@H]7O)C[C@@](C)(O)C(O)=O)O6)C)O[C@H]4[C@H](O)C3=C	XT1	(2r)-3-[(2s,5r,6r,8s)-8-{(1r,2e)-3-[(2r,4a'r,5r,6's,8'r,8a's)-6'-{(1s,3s)-3-[(2s,3r,6r,11r)-3,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl}-8'-hydroxy-7'-methylideneoctahydro-3h,3'h-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid
C[C@@H](C[C@H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)\C=C\[C@@H](C)[C@@H]4CC(=C[C@@]5(O[C@@H](CC[C@H]5O)C[C@@](C)(O)C(O)=O)O4)C)O[C@H]2[C@H](O)C1=C)[C@@H]6CCC[C@@]7(OCCC[C@@H]7C)O6	XT2	(2r)-2-hydroxy-3-[(2s,5r,6r,8s)-5-hydroxy-8-{(1r,2e)-3-[(2r,4a'r,5r,6's,8'r,8a's)-8'-hydroxy-6'-{(1s,3s)-1-hydroxy-3-[( 2s,6r,11s)-11-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3h,3'h-spiro[furan-2,2'-pyrano[3,2-b]p yran]-5-yl]-1-methylprop-2-en-1-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid
Oc1cc(Cn2cc(nn2)C3CCCCC3)ccc1Oc4ccccc4C#N	XT3	2-[4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile
COc1ccc2nc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC(C)(C)C)c(nc2c1)C(F)(F)F	XT4	tert-butyl [(2r,6s,12z,13as,14ar,16as)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
Cc1ccccc1Oc2ccc(Cn3cc(nn3)C4CC4)cc2O	XT5	5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-(2-methylphenoxy)phenol
C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[C@H]5CC[C@@H](O)C5)cc4	XT7	5-[(azetidin-3-yl)amino]-n-[(1r)-1-{3-[5-({[(1s,3r)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](C(O)=O)c2cscc2)C=O	XT8	(2r,4s)-2-[(1r)-1-{[(2r)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CCCN1CC[C@@]23[C@H]4Oc5c(O)ccc(C[C@H]1[C@]2(O)CC[C@H]4N)c35	XT9	6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol
CN1CCN(CC1)c2ncc(Oc3cc(CN4CCC(CC4)CC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2	XTA	(1-{[2-(3,5-dichlorophenyl)-6-{[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy}pyridin-4-yl]methyl}piperidin-4-yl)acetic acid
CN(Cc1ccc(C#N)c(Cl)c1)C(=O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(=O)[C@@H]5CCO5	XTB	n-[(3-chloro-4-cyanophenyl)methyl]-n-methyl-2-[6-{1-[(2r)-oxetane-2-carbonyl]piperidin-4-yl}-4-oxoquinazolin-3(4h)-yl]acetamide
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4ccc(c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)[N+]([O-])=O	XTC	(4s,4as,5ar,12as)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-9-nitro-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
Nc1scc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c1C(=O)c3ccc(Cl)cc3	XTD	{2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl}(4-chlorophenyl)methanone
NC1=Nc2n(cnc2C(=O)N1)[C@H]/3C[C@H](O)[C@](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(C#N)C/3=C/F	XTE	e-cfcp-triphosphate
CC1=CN([C@@H]2C=C[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2F)C(=O)NC1=O	XTF	[(1r,4r,5s,6r)-5-fluoro-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate
O[C@@H]1CO[C@H](SC[C@H]2O[C@@H](Oc3ccc(cc3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	XTG	4-nitrophenyl 6-thio-6-s-alpha-d-xylopyranosyl-beta-d-glucopyranoside
CC1=CN([C@H]2CC[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	XTH	1-(2,3-dideoxy-6-o-phosphono-beta-d-erythro-hexopyranosyl)-5-methylpyrimidine-2,4(1h,3h)-dione
Cn1cncc1C2=CN(CCS2)c3ncnc4[nH]cnc34	XTI	6-[(6m)-6-(1-methyl-1h-imidazol-5-yl)-2,3-dihydro-4h-1,4-thiazin-4-yl]-9h-purine
OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)OCc3cccc(F)c3	XTJ	(3-fluorophenyl)methyl [(2s)-3-cyclopropyl-1-oxo-1-({(2s)-1-oxo-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]carbamate
Cc1ccc(OC[C@@H](O)CNC(C)(C)C)c2cc([nH]c12)C#N	XTK	4-[(2s)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1h-indole-2-carbonitrile
CC1=CN([C@@H]2C[C@@H](O)[C@H](CO[P](O)(O)=O)C=C2)C(=O)NC1=O	XTL	[(1s,4r,6r)-6-hydroxy-4-(thymin-9-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate
CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	XTM	n~2~-{[(3-fluorophenyl)methoxy]carbonyl}-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-leucinamide
NC1=NC(=O)C2=C(N1)N=CC(=O)N2	XTN	2-amino-1,5-dihydropteridine-4,6-dione
Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)[S](=O)(=O)c4ccc(cc4F)[S](N)(=O)=O)C(F)(F)F)n1	XTO	3-fluoro-4-[1-(3-{2-[(5-methyl-2h-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidine-4-sulfonyl]benzene-1-sulfonamide
OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)OCc3ccccc3	XTP	benzyl [(2s)-3-cyclopropyl-1-({(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
CC(C)C[C@H](CN)N1C=Cc2c(cccc2c3cccnc3)C1=O	XTQ	2-[(2~{r})-1-azanyl-4-methyl-pentan-2-yl]-5-pyridin-3-yl-isoquinolin-1-one
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)C=C2)C(=O)NC1=O	XTR	[(1r,4s,6s)-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate
OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=O)Nc23	XTS	9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3h-purine-2,6-dione
Cn1cncc1C2=CN(CCS2)c3ncnc4NC(=O)Nc34	XTT	6-[(6p)-6-(1-methyl-1h-imidazol-5-yl)-2,3-dihydro-4h-1,4-thiazin-4-yl]-7,9-dihydro-8h-purin-8-one
CN(C)C=N[S](=O)(=O)c1ccc(c(F)c1)[S](=O)(=O)CCC2CCN(CC2)C(=O)CCc3ccc(cc3Cn4nnc(C)n4)C(F)(F)F	XTU	n'-(3-fluoro-4-{2-[1-(3-{2-[(5-methyl-2h-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]ethanesulfonyl}benzene-1-sulfonyl)-n,n-dimethylmethanimidamide
Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4C#N	XTV	2-[4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile
Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4Cl	XTW	2-(2-chloranylphenoxy)-5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]phenol
[Mn].[C-]#[O+].[C-]#[O+].[C-]#[O+]	XTX	tris($l^{3}-oxidanylidynemethyl)manganese
Cc1cc([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c3NC(=O)NC(=O)c3c1	XTY	(1r)-1,4-anhydro-2-deoxy-1-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-8-yl)-5-o-phosphono-d-erythro-pentitol
NC1=NC2=C(N=C(CNc3ccc(cc3)[S](=O)(=O)Nc4sccn4)CN2)C(=O)N1	XTZ	4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-n-(1,3-thiazol-2-yl)benzenesulfonamide
Cn1cnc(Br)c1C2=CN(CCS2)c3ncnc4nc[nH]c34	XU0	6-[(6p)-6-(4-bromo-1-methyl-1h-imidazol-5-yl)-2,3-dihydro-4h-1,4-thiazin-4-yl]-7h-purine
O=C1Nc2ncccc2c3ccccc13	XU1	benzo[c][1,8]naphthyridin-6(5h)-one
O=C(Nc1ccc(Nc2ccnc3NC(=O)c4ccccc4c23)cc1)c5ccccc5	XU2	n-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl)amino]phenyl}benzamide
Clc1sc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl	XU3	(2s,4r)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-n-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
CC(C)C[C@H](NC(=O)O[C@@H](C)c1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O	XU4	n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-n~2~-{[(1s)-1-phenylethoxy]carbonyl}-l-leucinamide
Cc1ccc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl	XU5	(2s,4r)-4-(2-chlorophenyl)sulfonyl-n-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
Clc1cc(COC(=O)N2C[C@@H]3CN(C[C@@H]3C2)C(=O)c4ccc5[nH]nnc5c4)cc(c1)C#N	XU6	(3-chloro-5-cyanophenyl)methyl (3ar,6as)-5-(1h-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1h)-carboxylate
N[C@@H](CCB(O)O)C(O)=O	XU7	(2s)-2-amino-4-boronobutanoic acid
CC(C)(C)c1ccc(CSCC(=O)NCc2cn(CC(O)=O)nn2)cc1	XU8	{4-[(2-{[(4-tert-butylphenyl)methyl]sulfanyl}acetamido)methyl]-1h-1,2,3-triazol-1-yl}acetic acid
CCOC(=O)c1cnn2cccc(C#CC3CC3)c12	XU9	ethyl (8s)-4-(cyclopropylethynyl)pyrazolo[1,5-a]pyridine-3-carboxylate
C[Se][C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc23	XUA	2'-se-methyl-2'-selenoadenosine 5'-(dihydrogen phosphate)
Clc1ccc(cc1)c2ccc(cc2)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6[nH]nnc6c5	XUB	[(3ar,6as)-5-(1h-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1h)-yl](4'-chloro[1,1'-biphenyl]-4-yl)methanone
Clc1ccc(C[C@H]2CCCN2C3CCN(CC3)c4ccccn4)cc1	XUC	2-[4-[(2~{r})-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]piperidin-1-yl]pyridine
COCC(=O)N1CCC(CC1)c2ccc3CCN(CC(=O)N(C)Cc4ccc(C#N)c(Cl)c4)C(=O)c3c2	XUE	n-[(3-chloro-4-cyanophenyl)methyl]-2-{7-[1-(methoxyacetyl)piperidin-4-yl]-1-oxo-3,4-dihydroisoquinolin-2(1h)-yl}-n-methylacetamide
COCCN(CCc1ccc(Br)cc1)C2CCN(CC2)c3sccn3	XUF	~{n}-[2-(4-bromophenyl)ethyl]-~{n}-(2-methoxyethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine
C[Se][C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N	XUG	2'-se-methyl-2'-selenoguanosine 5'-(dihydrogen phosphate)
O[C@H](CNC1CCCC1)Cn2c3ccccc3c4ccccc24	XUH	(2r)-1-(9h-carbazol-9-yl)-3-(cyclopentylamino)propan-2-ol
Clc1ccc(CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C(=O)C5CCCC5)cc1Cl	XUI	2-{6-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-3(4h)-yl}-n-[(3,4-dichlorophenyl)methyl]acetamide
N[C@H](CCB(O)O)C(O)=O	XUJ	(2r)-2-amino-4-boronobutanoic acid
Nc1ccc2ncc(Br)n2c1	XUK	3-bromanylimidazo[1,2-a]pyridin-6-amine
OC[C@@H](O)[C@H](O)C(=O)CO	XUL	d-xylulose
CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc5OCOc5c4)cc1)OCC	XUM	diethyl [(4-{(2s,3r)-4-{[(2h-1,3-benzodioxol-5-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
C[C@H]1CCCC[C@@H]1NC[C@H](O)Cn2c(C)c(C)c3ccccc23	XUN	(2s)-1-(2,3-dimethyl-1h-indol-1-yl)-3-{[(1s,2s)-2-methylcyclohexyl]amino}propan-2-ol
Cc1cc(COc2n[nH]c3CCN(CCc23)C(=O)c4ccc5[nH]nnc5c4)c(cc1Cl)C(C)(C)C	XUO	(1h-benzotriazol-5-yl){3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6(1h)-yl}methanone
CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc5ncsc5c4)cc1)OCC	XUP	diethyl [(4-{(2s,3r)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O	XUQ	(1r,2s,5r)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](C[C@H](O)CNC(N)=N)C(O)=O)c1O	XUR	(2s,4s)-5-carbamimidamido-4-hydroxy-2-[(e)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pentanoic acid (non-preferred name)
CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=O)(=O)c4ccc(N)cc4)cc1)OCC	XUS	diethyl [(4-{(2s,3r)-4-{[(4-aminophenyl)sulfonyl][(2s)-2-methylbutyl]amino}-2-[({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
C[C@]12CN(C[C@@H]1CN(C2)C(=O)c3ccc(cc3)[S](N)(=O)=O)C(=O)OCc4ccc(OC(F)(F)F)cc4	XUT	[4-(trifluoromethoxy)phenyl]methyl (3as,6ar)-3a-methyl-5-(4-sulfamoylbenzoyl)hexahydropyrrolo[3,4-c]pyrrole-2(1h)-carboxylate
CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=O)(=O)c4ccc(OC)cc4)cc1)OCC	XUV	diethyl ({4-[(2s,3r)-2-[({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2s)-2-methylbutyl]amino}butyl]phenoxy}methyl)phosphonate
Cn1c(COc2cc(Cl)c(cc2C(C)(C)C)C#N)ncc1C#N	XUX	2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-1-methyl-1h-imidazole-5-carbonitrile
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5ncsc5c4	XUY	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
Fc1ccc(Cl)c(c1)[C@@H]2NC(=O)c3cc(cc(NC(=O)c4cc(F)cc(c4)C(F)(F)F)c23)c5ccc6ncnn6c5C#N	XUZ	n-{(3r,6m)-3-(2-chloro-5-fluorophenyl)-6-[(4s)-5-cyano[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1-oxo-2,3-dihydro-1h-isoindol-4-yl}-3-fluoro-5-(trifluoromethyl)benzamide
O=C(Nc1cnccc1c2ccccc2)c3ccnc(Nc4ccc(cc4)C#N)n3	XV0	2-(4-cyanoanilino)-n-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide
Oc1c(Cc2ccccc2F)ccc3cccnc13	XV1	7-(2-fluorobenzyl)quinolin-8-ol
FC(F)(F)Oc1ccc(\C=C\C(=O)N2CC[C@H]3CN(C[C@H]3CC2)C(=O)NCc4[nH]nnc4)cc1	XV2	(3ar,8as)-n-[(1h-1,2,3-triazol-5-yl)methyl]-6-{(2e)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl}octahydropyrrolo[3,4-d]azepine-2(1h)-carboxamide
C[C@H]1CN(CCN1c2nc(OC[C@@]34CCCN3CC(=C)C4)nc5c(F)c(c(Cl)cc25)c6nc(N)cc(C)c6C(F)(F)F)C(=O)\C=C\c7cc(CN(C)C)c(C)cn7	XV3	(2e)-1-{(3s)-4-[(7m)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4r,7as)-2-methylidenetetrahydro-1h-pyrrolizin-7a(5h)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-{4-[(dimethylamino)methyl]-5-methylpyridin-2-yl}prop-2-en-1-one
COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O	XV4	n-[(2s)-1-({(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1h-indole-2-carboxamide
Oc1cc(O)c(cc1O)/C=C/2Oc3ccccc3C/2=O	XV5	(2z)-2-[(2,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3(2h)-one
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4sccn4)C(=O)N(Cc5cccc(c5)C(=O)Nc6sccn6)[C@@H]1Cc7ccccc7	XV6	[4r-(4alpha,5alpha,6beta,7beta)]-3,3'-[[tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1h-1,3-diazepine-1,3(2h)-d iyl] bis(methylene)]bis[n-2-thiazolylbenzamide]
O[S](=O)(=O)c1ccc2c(Cc3cc(ccc23)[S](O)(=O)=O)c1	XV7	9h-fluorene-2,7-disulfonate
CNC(=O)c1ccc(c2cn(Cc3ccccc3)c4ncccc24)c(c1)[N+]([O-])=O	XV8	(4m)-4-(1-benzyl-1h-pyrrolo[2,3-b]pyridin-3-yl)-n-methyl-3-nitrobenzamide
CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)N(Cc3ccccc3)C=N)C(C)(C)C	XV9	(phenylmethyl) ~{n}-[(2~{s})-1-[[(2~{s})-1-[[(2~{s})-1-[[iminomethyl-(phenylmethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate
CN(C)CCc1cc(F)c(F)c(CCc2cc(cc(N)n2)C(F)F)c1	XVA	4-(difluoromethyl)-6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine
N[S](=O)(=O)c1ccc(nc1)C(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6	XVB	6-[(3ar,6as)-5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}hexahydropyrrolo[3,4-c]pyrrole-2(1h)-carbonyl]pyridine-3-sulfonamide
O[C@H]1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]1O	XVC	6-azido-6-deoxy-alpha-d-glucopyranose
Oc1[nH]c2cc(ccc2n1)c3c(Cl)cccc3OC(F)(F)F	XVD	6-[2-chloro-6-(trifluoromethoxy)phenyl]-1h-benzimidazol-2-ol
ClCC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2	XVE	phenylmethyl n-[(2s)-4-chloro-3-oxo-1-phenyl-butan-2-yl]carbamate
CCN(CC)CCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1	XVF	6-(2-{5-[2-(diethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
CC(C)(O\N=C(/C(=O)N[C@@H](CN1CC(=C(N1)C(O)=O)C(=O)NCCN2C(=O)c3cc(O)c(O)cc3C2=O)C=O)c4nc(N)sc4Cl)C(O)=O	XVG	1-[(2s)-2-{[(2z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1h-pyrazole-3-carboxylic acid
CCCOc1ncc(cc1C)c2ccc(cc2[N+]([O-])=O)C(=O)NC	XVH	(4m)-n-methyl-4-(5-methyl-6-propoxypyridin-3-yl)-3-nitrobenzamide
COc1cc(cc(OC(F)F)c1C(=O)N[C@@H]2C[C@@H]2F)c3cnn4cc(ccc34)C(C)(C)C#N	XVI	2-[bis(fluoranyl)methoxy]-4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-~{n}-[(1~{r},2~{s})-2-fluoranylcyclopropyl]-6-methoxy-benzamide
CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=O)(=O)c4ccc5ncsc5c4)cc1)OCC	XVJ	diethyl [(4-{(2s,3r)-4-{[(1,3-benzothiazol-6-yl)sulfonyl][(2s)-2-methylbutyl]amino}-2-[({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
CN1CCN(CC1)CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2	XVK	6-(2-{2,3-difluoro-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
Oc1noc2CCN(Cc12)C(=O)c3ccc4CN(Cc4c3)C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7	XVL	(2-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-2,3-dihydro-1h-isoindol-5-yl)(3-hydroxy-6,7-dihydro[1,2]oxazolo[4,5-c]pyridin-5(4h)-yl)methanone
CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=O)(=O)c4ccc5OCOc5c4)cc1)OCC	XVM	diethyl [(4-{(2s,3r)-4-{[(2h-1,3-benzodioxol-5-yl)sulfonyl][(2s)-2-methylbutyl]amino}-2-[({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
CN(C)CCc1cc(F)c(F)c(CCc2cccc(N)n2)c1	XVO	6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine
CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=O)(=O)c4ccc(CO)cc4)cc1)OCC	XVP	diethyl ({4-[(2s,3r)-2-[({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2s)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate
CSc1ccc(cc1CC2=NNC(=O)C=C2)C(=O)c3c(Cl)cc(Cl)cc3Cl	XVQ	6-{[2-(methylsulfanyl)-5-(2,4,6-trichlorobenzoyl)phenyl]methyl}pyridazin-3(2h)-one
CC[C@@](C)(O)C(=O)CCCC[C@@H]1OC(=O)C=C1	XVR	(5s)-5-[(6r)-6-hydroxy-6-methyl-5-oxooctyl]furan-2(5h)-one
CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(CC)CC)[S](=O)(=O)c4ccc(OC)cc4)cc1)OCC	XVS	diethyl [(4-{(2s,3r)-4-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-[({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
C[C@@H]1NCCS1	XVT	(2r)-2-methyl-1,3-thiazolidine
CN(C)CCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1	XVU	6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(CC)CC)[S](=O)(=O)c4ccc5ncsc5c4)cc1)OCC	XVV	diethyl [(4-{(2s,3r)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4ncc(cc4F)[S](N)(=O)=O)C(F)(F)F)n1	XVW	5-fluoro-6-{[1-(3-{2-[(5-methyl-2h-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]sulfanyl}pyridine-3-sulfonamide
CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(CC)CC)[S](=O)(=O)c4ccc(CO)cc4)cc1)OCC	XVY	diethyl [(4-{(2s,3r)-4-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-[({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Cc1cc(N)nc(CCc2cc(CCN)cc(F)c2F)c1	XVZ	6-{2-[5-(2-aminoethyl)-2,3-difluorophenyl]ethyl}-4-methylpyridin-2-amine
CCOC(=O)CCCC[C@H](N)C(O)=O	XW1	(2s)-2-amino-7-ethoxy-7-oxoheptanoic acid
CC(=O)N1CCC(CC1)C2=C(N=Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)NN2	XW2	5-(1-acetylpiperidin-4-yl)-4-{(e)-[3,5-bis(trifluoromethyl)phenyl]diazenyl}-1,2-dihydro-3h-pyrazol-3-one
CNc1ncc2C=C(C(=O)N(C[C@H]3OC[C@H](N)CO3)c2n1)c4ccc(cc4Cl)c5ncccc5F	XW3	8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(CC)CC)[S](=O)(=O)c4ccc5OCOc5c4)cc1)OCC	XW4	diethyl [(4-{(2s,3r)-4-{[(2h-1,3-benzodioxol-5-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
COc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1	XW5	6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methoxypyridin-2-amine
CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)c5sccn5	XW6	n-[(3,4-dichlorophenyl)methyl]-n-methyl-2-{4-oxo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-3(4h)-yl}acetamide
COc1cc2CCN3C[C@@H](CC(C)C)[C@@H](C[C@@H]3c2cc1OC)OC(=O)[C@@H](N)C(C)C	XW7	valbenazine
Oc1noc2CN(CCc12)C(=O)N3CC4=C(C3)CN(C4)C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7	XW9	[5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1h)-yl](3-hydroxy-4,7-dihydro[1,2]oxazolo[5,4-c]pyridin-6(5h)-yl)methanone
COc1ccc(N(C(=O)Nc2c(C)cccc2C)c3cc(Nc4ccc(cc4)N5CCN(C)CC5)ncn3)c(OC)c1	XWA	1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]urea
CN1C(=O)NN=C1c2cnc(OC3CCOCC3)c(c2)C4CC4	XWC	(5m)-5-{5-cyclopropyl-6-[(oxan-4-yl)oxy]pyridin-3-yl}-4-methyl-2,4-dihydro-3h-1,2,4-triazol-3-one
Fc1ccc(cc1)N2CCC[C@H](CC2=O)c3onc(n3)c4ccc(F)c5c[nH]nc45	XWD	4-[3-(4-fluoranyl-2~{h}-indazol-7-yl)-1,2,4-oxadiazol-5-yl]-1-(4-fluorophenyl)azepan-2-one
CC(C)N1C(=O)NN=C1COc2cc(C)c(cc2C(C)(C)C)C#N	XWF	5-tert-butyl-2-methyl-4-{[5-oxo-4-(propan-2-yl)-4,5-dihydro-1h-1,2,4-triazol-3-yl]methoxy}benzonitrile
OCC[N+]1(CCCC1)CCCN2C(=O)[C@H]3[C@@H]4CCCN4[C@H]([C@H]3C2=O)c5cc(on5)c6sc(Cl)cc6	XWG	(3as,4r,5s,8as,8br)-4-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-2-[3-[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propyl]-4,6,7,8,8a,8b-hexahydro-3ah-pyrrolo[3,4-a]pyrrolizine-1,3-dione
FC(F)(F)c1cc([nH]n1)c2ccncc2	XWH	4-[3-(trifluoromethyl)-1h-pyrazol-5-yl]pyridine
Cn1nc(c2ccc(N)cc2C)c3cc(ccc13)C(=O)Nc4ccc(C)c(NC(C)=O)c4	XWJ	n-[3-(acetylamino)-4-methylphenyl]-3-(4-amino-2-methylphenyl)-1-methyl-1h-indazole-5-carboxamide
CN(Cc1ccc(C#N)c(Cl)c1)C(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C(C)=O	XWK	2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3(4h)-yl]-n-[(3-chloro-4-cyanophenyl)methyl]-n-methylacetamide
Fc1ccc(OC2CC2)cc1c3cc(C#N)c(Cl)cc3OCc4n[nH]c5cnccc45	XWN	(1p)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(1h-pyrazolo[3,4-c]pyridin-3-yl)methoxy][1,1'-biphenyl]-3-carbonitrile
C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(C)c3)c4cnn(C)c4	XWO	n-{(1r)-1-[(3m,5p)-3,5-bis(1-methyl-1h-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CNC(=O)c1ccc(cc1)C(=O)Nc2cc(NC(=O)c3ccc4n(C)nc(c5ccc(N)cc5C)c4c3)ccc2C	XWP	n~1~-(5-{[3-(4-amino-2-methylphenyl)-1-methyl-1h-indazole-5-carbonyl]amino}-2-methylphenyl)-n~4~-methylbenzene-1,4-dicarboxamide
Clc1cc(Cl)cc(COC(=O)N2C[C@H]3CNC[C@H]3C2)c1	XWR	(3,5-dichlorophenyl)methyl (3ar,6as)-hexahydropyrrolo[3,4-c]pyrrole-2(1h)-carboxylate
O[C@@H]1CCN([C@H](O)N1)c2ccccc2	XWS	(2r,4r)-1-phenylhexahydropyrimidine-2,4-diol
C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4cnccc34)C5(CC5)[S@](C)(=N)=O	XWV	5-{4-[(3r)-3-methylmorpholin-4-yl]-6-[1-(s-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}isoquinoline
C[C@H](Nc1nc(Nc2cn(C)cn2)nc(n1)N3CCOCC3)c4ncc(F)cn4	XWW	n2-[(1s)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(1-methylimidazol-4-yl)-6-morpholino-1,3,5-triazine-2,4-diamine
COc1ncccc1c2cc(Cl)c(C)cc2OCC3=NNC(=O)N3C	XWX	5-({[(2p)-4-chloro-2-(2-methoxypyridin-3-yl)-5-methylphenyl]oxy}methyl)-4-methyl-2,4-dihydro-3h-1,2,4-triazol-3-one
C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4ccccc34)C5(CC5)[S@](C)(=N)=O	XWY	(3r)-3-methyl-4-{6-[1-(s-methylsulfonimidoyl)cyclopropyl]-2-(naphthalen-1-yl)pyrimidin-4-yl}morpholine
Nc1cncc(Br)c1	XWZ	5-bromopyridin-3-amine
ClCC(=O)Nc1ccc(Cl)c(c1)[S](=O)(=O)N2CCOCC2	XX0	2-chloro-n-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide
N[C@@H](CCCCNc1ncnc2nc[nH]c12)C(O)=O	XX1	n~6~-7h-purin-6-yl-l-lysine
O[C]1C=C(C=CC1=O)[N+]([O-])=O	XX2	1-keto,2-hydroxy,4-nitrobenzene, 1 electron oxidized
OO[C@@]1(O)C=C(C=CC1=O)[N+]([O-])=O	XX3	(1s)-1-hydroperoxy-1-hydroxy-2-keto-5-nitrocyclohexa-3,5-diene
CN(C1CCCCC1)C(=O)CCN2Cc3cc(ccc3N=C2N)C(=O)c4ccccc4	XX4	3-(2-amino-6-benzoylquinazolin-3(4h)-yl)-n-cyclohexyl-n-methylpropanamide
CC(C)C[C@H](N[C@@H](Cc1cncn1Cc2cc(Cl)cc(Cl)c2)C(O)=O)C(O)=O	XX5	(s,s)-2-{1-carboxy-2-[3-(3,5-dichloro-benzyl)-3h-imidazol-4-yl]-ethylamino}-4-methyl-pentanoic acid
OCC(CO)NC[C@@H](O)COc1cc2ccccc2c3ccccc13	XX6	2-{[(2r)-2-hydroxy-3-(9-phenanthryloxy)propyl]amino}propane-1,3-diol
OCC(CO)NC[C@H](O)COc1cc2ccccc2c3ccccc13	XX7	2-{[(2s)-2-hydroxy-3-(9-phenanthryloxy)propyl]amino}propane-1,3-diol
Cc1ncc(Cc2cccc(CO)c2)c(N)n1	XX8	{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]phenyl}methanol
CN(C)c1cc(Cl)c(c(Cl)c1)C(=O)N(Cc2ccccc2)c3ccc(O)c(c3)C(C)(C)C	XX9	n-benzyl-n-(3-tert-butyl-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino)benzamide
CN[C@@H]([C@H](O)[C@H](C)C/C=C/C=C)C(O)=O	XXA	2,4,5-trideoxy-2-(methylamino)-4-[(2e)-penta-2,4-dien-1-yl]-l-xylonic acid
CCCCn1nccc1C(O)=O	XXB	1-butyl-1h-pyrazole-5-carboxylic acid
OC(=O)CCCCCCc1ccccc1	XXC	7-phenylheptanoic acid
OCCC[C@H](O)CO	XXD	(2s)-pentane-1,2,5-triol
OC(=O)c1cc(ccn1)n2cccc2	XXE	4-(1h-pyrrol-1-yl)pyridine-2-carboxylic acid
CN1CCC2(CC1)CN(CCO2)c3ncnc4[nH]c(Cl)c(c5cccc(c5)C#N)c34	XXF	(3p)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7h-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
OC1(O)C=C(C=CC1=O)[S](O)(=O)=O	XXG	3,3-dihydroxy-4-oxocyclohexa-1,5-diene-1-sulfonic acid
[O-][N+](=O)c1ccc(C=O)cc1	XXH	4-nitrobenzaldehyde
CN(Cc1ccc(C#N)c(Cl)c1)C(=O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(C)=O	XXI	2-[6-(1-acetylpiperidin-4-yl)-4-oxoquinazolin-3(4h)-yl]-n-[(3-chloro-4-cyanophenyl)methyl]-n-methylacetamide
NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CC[S](=O)(=O)c4ccccc4)cc13	XXJ	4-azanyl-n-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide
Nc1cc(O)cc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2	XXK	3-amino-5-[4-(morpholin-4-yl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol
CCOC(=O)CN1C(=O)COc2ccccc12	XXL	ethyl (3-oxo-2,3-dihydro-4h-1,4-benzoxazin-4-yl)acetate
OC[C@@]1(O)CO[C@H](O)[C@@H]1O	XXM	3-c-(hydroxylmethyl)-alpha-d-erythrofuranose
O[C@@H]1C(=O)Nc2c(Cl)ccc(Cl)c12	XXN	(3s)-4,7-dichloro-3-hydroxy-1,3-dihydro-2h-indol-2-one
OC(=O)c1ccnc(c1)c2occc2	XXO	2-(furan-2-yl)pyridine-4-carboxylic acid
O\C=C(/C=C\C(=O)C(O)=O)[N+]([O-])=O	XXP	2-keto,5-nitro,6-hydroxy-3,5-hexadienoic acid
OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4nccnc14	XXQ	(8-oxo-7-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl)acetic acid
C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	XXR	alpha-d-rhamnopyranose
C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ncc34)C5(CC5)[S@](C)(=N)=O	XXS	4-{4-[(3r)-3-methylmorpholin-4-yl]-6-[1-(s-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1h-indazole
C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)[C@]3(C)[C@@H](O)C[C@H](OC(C)=O)[C@@H]13	XXT	[(3as,5r,5as,6s,8s,8as,9s,9ar)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3ah-azuleno[6,5-b]furan-6-yl] acetate
CC(=O)N1CCN(CC1)c2ccc3N=C(C)N(CC(=O)NCc4ccc(Cl)c(Cl)c4)C(=O)c3c2	XXU	2-[6-(4-acetylpiperazin-1-yl)-2-methyl-4-oxoquinazolin-3(4h)-yl]-n-[(3,4-dichlorophenyl)methyl]acetamide
C[C@@H]1COCCN1c2cc(nc(n2)c3ccnc4[nH]ccc34)C5(CC5)[S](N)(=O)=O	XXV	1-{6-[(3r)-3-methylmorpholin-4-yl]-2-(1h-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl}cyclopropane-1-sulfonamide
COCn1cc(cn1)c2cc(cc(c2)c3cnn(c3)C(F)F)[C@@H](C)NC(=O)c4cc(OCCN(C)C)ccc4C	XXW	n-[(1r)-1-{(3m,5m)-3-[1-(difluoromethyl)-1h-pyrazol-4-yl]-5-[1-(methoxymethyl)-1h-pyrazol-4-yl]phenyl}ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	XXX	(1r,2r,3s,4r,6s)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-d-glucopyranoside
C[C@@H](O)[C@H](N)c1nc(Cc2[nH]cnc2)c([O-])n1CC(O)=O	XXY	2-[(1r,2r)-1-amino-2-hydroxypropyl]-1-(carboxymethyl)-4-(1h-imidazol-5-ylmethyl)-1h-imidazol-5-olate
NCc1ccc(cc1)C(=O)N2CCC3(CC2)Nc4cccc(F)c4C(=N3)N	XXZ	1-[4-(aminomethyl)benzoyl]-5'-fluoro-1'h-spiro[piperidine-4,2'-quinazolin]-4'-amine
OC(=O)CC1=NN(Cc2sc3ccc(Cl)cc3n2)C(=O)c4nccnc14	XY0	{7-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-8-oxo-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl}acetic acid
NCCc1ccc(O)c(c1)N=Nc2ccc(cc2)C(O)=O	XY1	4-[(e)-[5-(2-azanylethyl)-2-oxidanyl-phenyl]diazenyl]benzoic acid
CN(CCN(C)c1ccc(c2nonc12)[N+]([O-])=O)C(C)=O	XY2	n,n'-dimethyl-n-(acetyl)-n'-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)ethylenediamine
Cn1c(cnc1C(N)=O)C#Cc2cc(ccc2C)C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(c3)C(F)(F)F	XY3	5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethynyl]-1-methyl-1h-imidazole-2-carboxamide
CC(C)NC(=O)Nc1ccccc1	XY4	n-phenyl-n'-propan-2-ylurea
Nc1ccc2CCc3ccc(NCC(O)=O)cc3N=Nc2c1	XY5	2-[[(5~{z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanal
O[C@@H]1CO[C@@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O	XY6	2,3-di-o-sulfo-beta-d-xylopyranose
O[C@@H]1[C@H](F)[C@H](O[C@H]1COP(O)O)N2C=CC(=O)NC2=O	XY7	1-[2-deoxy-5-o-(dihydroxyphosphanyl)-2-fluoro-beta-l-ribofuranosyl]pyrimidine-2,4(1h,3h)-dione
CC(C)Nc1nc2cc(C)ncc2nc1N3CCN(CC3)Cc4ccc(F)cc4F	XY8	3-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}-7-methyl-n-(propan-2-yl)pyrido[3,4-b]pyrazin-2-amine
O[C@@H]1OC[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O	XY9	2,3,4-tri-o-sulfo-beta-d-xylopyranose
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O	XYA	2-(6-amino-octahydro-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	XYB	4-o-beta-d-xylopyranosyl-beta-d-xylopyranose
N[C@@H](CC1CCCC1)C(O)=O	XYC	(2~{s})-2-azanyl-3-cyclopentyl-propanoic acid
Cc1ccc(C)c(N)c1	XYD	2,5-dimethylaniline
Cc1cc(OCc2n[nH]c3CCN(Cc23)C(=O)OC(C)(C)C)c(cc1Cl)C(C)(C)C	XYE	tert-butyl 3-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]-1,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridine-5-carboxylate
O[C@H]1[C@H]([O-])O[C@H](F)[C@@H](O)[C@@H]1O	XYF	5(r)-fluoro-beta-d-xylopyranose
CC(=N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O	XYG	[(4z)-2-[(1z)-ethanimidoyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
ONC(=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O	XYH	xylarohydroxamate
CC(C)n1cc(cn1)c2cc(cc(c2)c3cnn(C)c3)[C@@H](C)NC(=O)c4cc(OCCN(C)C)ccc4C	XYI	5-[2-(dimethylamino)ethoxy]-2-methyl-n-[(1r)-1-{(3m,5p)-3-(1-methyl-1h-pyrazol-4-yl)-5-[1-(propan-2-yl)-1h-pyrazol-4-yl]phenyl}ethyl]benzamide
CN1C(=O)N(C)c2[nH]c(SCCC(=O)N[S](=O)(=O)CCN3CCOCC3)nc2C1=O	XYJ	3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1h-purin-8-yl)sulfanyl]-n-{[2-(morpholin-4-yl)ethyl]sulfonyl}propanamide
OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4cscc14	XYK	(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrothieno[3,4-d]pyridazin-1-yl)acetic acid
OC[C@H](O)[C@@H](O)[C@H](O)CO	XYL	xylitol
OC(=O)CS\C=C(/O)C(O)=O	XYM	(2z)-3-[(carboxymethyl)sulfanyl]-2-hydroxyprop-2-enoic acid
OC(=O)CSCC(=O)C(O)=O	XYN	3-[(carboxymethyl)sulfanyl]-2-oxopropanoic acid
CCOC(=O)c1cc([nH]n1)c2cccc(Br)c2	XYO	ethyl (5p)-5-(3-bromophenyl)-1h-pyrazole-3-carboxylate
O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O	XYP	beta-d-xylopyranose
CC(=O)O[C@H]1O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]1O	XYQ	(2r,3r,4s,5r)-5-({[(r)-{[(r)-{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl acetate
C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(C)c4	XYR	n-{(1r)-1-[(3p,5m)-3-[1-(difluoromethyl)-1h-pyrazol-4-yl]-5-(1-methyl-1h-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O	XYS	alpha-d-xylopyranose
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O	XYT	cellobiose-6-phosphate
CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]2C[C@@H](O)[C@H](C)\C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC	XYU	(3s,5r,6r,7e,9r,10r,12r,14s,15e,17e,19e,21s,23s,26r,27r,30r,34as)-5,9,27-trihydroxy-3-{(2r)-1-[(1s,3r,4r)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3h-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4h,31h)-tetrone
C[C@@H]1C[C@]2(OC(C)=O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C	XYV	prostratin
C[S](=O)(=O)c1cccc(Nc2nccc(n2)c3sc(nc3c4cccc(N[S](=O)(=O)c5c(F)cccc5F)c4)N6CCOCC6)c1	XYW	2,6-bis(fluoranyl)-n-[3-[5-[2-[(3-methylsulfonylphenyl)amino]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CC(=O)c1ccc(cc1)c2cccc(NC(=O)CCc3cccc4CO[B-](O)(O)c34)c2	XYX	3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-5-yl]-~{n}-[3-(4-ethanoylphenyl)phenyl]propanamide
CN(Cc1cc(ccc1Cl)[C@H](CC(O)=O)c2ccc3n(C)nnc3c2)[S](C)(=O)=O	XYY	(3s)-{4-chloro-3-[(n-methylmethanesulfonamido) methyl]phenyl}-3-(1-methyl-1h-1,2,3-benzotriazol-5-yl) propanoic acid
OC[C@H]1O[C@@H](O)[C@H](O)[C@H]1O	XYZ	beta-d-xylofuranose
C[C@H]1CN(C2CCN(CC2)c3cc(Cl)ccn3)[C@H](CO1)Cc4ccc(Cl)cc4	XZ0	(2~{s},5~{s})-4-[1-(4-chloranylpyridin-2-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methyl-morpholine
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O	XZ1	4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-ol
CN(C)[S](=O)(=O)c1cc(O)c(O)c2C(=O)N(Cc3ccc(F)c(Cl)c3)Cc12	XZ2	2-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-n,n-dimethyl-1-oxo-2,3-dihydro-1h-isoindole-4-sulfonamide
CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]2C[C@@H](OC)[C@H](C)\C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC	XZ3	(3s,5r,6r,7e,9r,10r,12r,14s,15e,17e,19e,21s,23s,26r,27r,30r,34as)-9,27-dihydroxy-3-{(2r)-1-[(1s,3r,4r)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3h-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4h,31h)-tetrone
COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3nc(OC)ccc13	XZ4	methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-7-methoxy-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate
C[S](C)(=O)=O	XZ5	(methanesulfonyl)methane
Cc1csc2N=C(CO)CC(=O)[n]12	XZ6	7-(hydroxymethyl)-3-methyl-6~{h}-[1,3]thiazolo[3,2-a]pyrimidin-5-one
C[C@H]([C@H](C(=O)Nc1cc(ccc1Cl)[C@@H](CC(O)=O)C2CC2)c3ccc(Cl)cc3)C(F)(F)F	XZ7	runcaciguat
CC(=O)n1cc(c2ccccc12)C3=C(C)NNC3=O	XZ8	4-(1-acetyl-1h-indol-3-yl)-5-methyl-1,2-dihydro-3h-pyrazol-3-one
Nc1oc2ccc(cc2n1)c3nn(Cc4ccc5CN(CCc5c4)C(=O)CCO)c6ncnc(N)c36	XZ9	1-[6-{[(3m)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-3,4-dihydroisoquinolin-2(1h)-yl]-3-hydroxypropan-1-one
NNC(O)=O	XZA	diazanecarboxylic acid
CN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C(N)=NC4CC[S](=O)(=O)CC4	XZB	n-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-7-3-(trifluoromethyl)phenyl-4h,5h-thieno-3,2-c-pyridine-2-carboximidamide
COc1cccc(c1)c2cccc(NC(=O)CCc3cccc4CO[B-](O)(O)c34)c2	XZC	3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-5-yl]-~{n}-[3-(3-methoxyphenyl)phenyl]propanamide
CC1(C)CCC(=C(C1)c2ccc(Cl)cc2)CN3CCN(CC3)c4ccc(C(=O)N[S](=O)(=O)c5ccc(NCC6CCOCC6)c(c5)[N+]([O-])=O)c(Oc7cn(CO[P](O)(O)=O)c8nccc8c7)c4	XZD	phosphoric acid mono-[5-(5-{4-[2-(4-chloro-phenyl)-4,4-dimethyl-cyclohex-1-enylmethyl]-piperazin-1-yl}-2-{3-nitro-4-[(tetrahydro-pyran-4-ylmethyl)-amino]-benzenesulfonylaminocarbonyl}-phenoxy)-pyrrolo[2,3-b]pyridin-7-ylmethyl] ester
O=C(c1ccccn1)c2ccc3ccccc3n2	XZE	(pyridin-2-yl)(quinolin-2-yl)methanone
CN1[C@@H](CSCC(F)(F)F)Nc2cc(Cl)c(cc2[S]1(=O)=O)[S](N)(=O)=O	XZF	polythiazide
CCN1C(=O)NC(=O)C2=C1NC3=C([C@H]2c4ccc(C)cc4)C(=O)N(CC5CCN(CC5)Cc6ccc(cc6)[N+]([O-])=O)C3	XZG	(5r)-1-ethyl-5-(4-methylphenyl)-7-({1-[(4-nitrophenyl)methyl]piperidin-4-yl}methyl)-5,7,8,9-tetrahydro-1h-pyrrolo[3',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3h)-trione
C[C@H](n1cc(CN[S](=O)(=O)CCN)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4	XZH	7-[(1~{s})-1-[4-[(2-azanylethylsulfonylamino)methyl]-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
CN(C)C(=O)COc1ccc2ccccc2c1	XZI	n,n-dimethyl-2-[(naphthalen-2-yl)oxy]acetamide
CC(C)CC(C/C=C/1C[C@@](CO)(COC(=O)C(C)(C)C)OC/1=O)CC(C)C	XZJ	{(2r,4e)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl}methyl 2,2-dimethylpropanoate
NC(=O)c1ccc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)cc1	XZK	n-(4-carbamoylphenyl)-2-chloro-5-nitrobenzamide
C[C@H](Oc1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4	XZL	7-[(1~{s})-1-[4-(aminomethyl)phenoxy]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
FC(F)(F)[S](=O)(=O)c1cc(ccc1N[C@H](CCN2CCOCC2)CSc3ccccc3)[S](=O)(=O)NC(=O)c4csc(n4)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c6C5	XZM	n-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2r)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
COc1cc2c(cc1OCCCN3CCN(C)CC3)ncc(C#N)c2Nc4cc(Cl)c(OC)c(Cl)c4	XZN	4-[(3,5-dichloro-4-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
Clc1cc(Cl)cc(c1)N2C(=O)CCC2=O	XZO	1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
N[C@@H]1CCC[C@H]1C(O)=O	XZP	(1r,2r)-2-aminocyclopentane-1-carboxylic acid
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C@]67[C@H](C[C@@H](O)N7c2cc1C)c8cccc(c8)C(=O)Nc9ccccc9	XZQ	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2r,3s,4s)-2,3,4-trihydroxy-5-[(1r,3r,3as,13r)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-[3-(phenylcarbamoyl)phenyl]-2,3,5,6-tetrahydro-1h-benzo[g]pyrrolo[2,1-e]pteridin-8(4h)-yl]pentyl dihydrogen diphosphate
C[C@@H](OCc1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4	XZR	7-[(1~{r})-1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
CN1CCC(CC1)c2c(F)cc(Nc3ncc(C)c(Nc4ccc(F)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F	XZS	n-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide
Fc1ccc(N2C(=O)CCC2=O)c(F)c1	XZT	1-(2,4-difluorophenyl)pyrrolidine-2,5-dione
O=C(Nc1ccccc1)c2cccc(c2)[C@H]3C[C@@H]3NC4CCC4	XZU	3-[(1r,2s)-2-(cyclobutylamino)cyclopropyl]-n-phenylbenzamide
Clc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3	XZV	4-(5-chlorofuran-2-carbonyl)-n-(cyclopropylmethyl)piperazine-1-carboxamide
COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)c5ccc(OCc6cn(CCCOc7cc(ccc7CNC(=O)[C@@H]8C[C@@H](O)CN8C(=O)[C@@H](NC(=O)C9(F)CC9)C(C)(C)C)c%10scnc%10C)nn6)cc5)cc1OC	XZW	[(1~{r})-3-(3,4-dimethoxyphenyl)-1-[4-[[1-[3-[2-[[[(2~{s},4~{r})-1-[(2~{s})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propyl]-1,2,3-triazol-4-yl]methoxy]phenyl]propyl] (2~{s})-1-[(2~{s})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
C[C@H](O)C(=O)Nc1cc(Cl)cc(Cl)c1	XZX	(2s)-n-(3,5-dichlorophenyl)-2-hydroxypropanamide
FC(F)(F)CNC(=O)N1CCN(CC1)C(=O)c2oc(Cl)cc2	XZY	4-(5-chlorofuran-2-carbonyl)-n-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CC1=CC(=O)Oc2cc(O)c(Cl)cc12	XZZ	6-chloro-7-hydroxy-4-methyl-2h-chromen-2-one
OC[C@@H](Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c4ccccc4	Y	2'-deoxy-n6-(s)styrene oxide adenosine monophosphate
C[C@H](CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2	Y00	dobutamine
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O	Y01	cholesterol hemisuccinate
CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)(C)C)C(=O)NCCOc1c(C)cc(C)cc1C	Y02	(2r,3r,4s,5r,6e)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-n-[2-(2,4,6-trimethylphenoxy)ethyl]non-6-enamide
O[P](O)(=O)c1ccccc1OCC(=O)Nc2cc(Cl)cc(Cl)c2	Y03	(2-{2-[(3,5-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccccc2Cl	Y04	(2-{2-[(2-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
C[C@H]1CN(C[C@@H](C)O1)c2ccc3C(=O)N(C(=Nc3c2)[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn5nc(C(F)F)c6[C@H]7C[C@H]7C(F)(F)c56)c8ccc(Cl)c9c(N[S](C)(=O)=O)nn(C)c89	Y05	n-[(1s)-1-{(3p)-3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1h-indazol-7-yl}-7-[(2r,6s)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bs,4ar)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1h-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide
O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc(Cl)c2	Y06	(2-{2-[(3-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
O[P](O)(=O)c1ccccc1OCC(=O)Nc2cc(ccc2Cl)C(F)(F)F	Y07	[2-(2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxoethoxy)phenyl]phosphonic acid
CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)(C)C)C(=O)NC[C@@H]1CCCN(C1)C(=O)C2CC2	Y08	(e,2r,3r,4s,5r)-n-[[(3s)-1-cyclopropylcarbonylpiperidin-3-yl]methyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
COc1cccc(NC(=O)COc2ccccc2[P](O)(O)=O)c1	Y09	(2-{2-[(3-methoxyphenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
CCCCNC(=O)N1CCN(CC1)C(=O)c2occc2	Y0A	n-butyl-4-(furan-2-carbonyl)piperazine-1-carboxamide
CCCn1c(NCc2cccc(OC)c2O)nc3ccccc13	Y0B	2-methoxy-6-{[(1-propyl-1h-benzimidazol-2-yl)amino]methyl}phenol
Fc1ccccc1[C@H]2NC(=O)CS2	Y0C	(2s)-2-(2-fluorophenyl)-1,3-thiazolidin-4-one
O=C(NCC1CC1)N2CCN(CC2)C(=O)c3sccc3	Y0D	n-(cyclopropylmethyl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
C[C@H](NC(=O)[C@H](N(C(=O)C=C)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4	Y0E	n-([1,1'-biphenyl]-4-yl)-n-[(1r)-2-oxo-2-{[(1s)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
FC(F)(F)Oc1ccc(/C=C/C(=O)N2CC[C@H]3CN(C[C@H]3CC2)C(=O)N4CCc5[nH]nnc5C4)cc1	Y0F	(2e)-1-[(3as,8as)-2-(1,4,6,7-tetrahydro-5h-[1,2,3]triazolo[4,5-c]pyridine-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1h)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
COc1ccc(NC(=O)N2CCN(CC2)C(=O)c3occc3)c(F)c1	Y0G	n-(2-fluoro-4-methoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
Cn1nc(cc1N)c2ccc(Cl)cc2	Y0H	3-(4-chlorophenyl)-1-methyl-1h-pyrazol-5-amine
C[C@H](NC(=O)[C@H](N(C(=O)CC=N)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4	Y0I	(3z)-n-([1,1'-biphenyl]-4-yl)-3-imino-n-[(1r)-2-oxo-2-{[(1s)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]propanamide
O=C(Nc1oc2ccccc2n1)N3CCN(CC3)C(=O)c4occc4	Y0J	n-(1,3-benzoxazol-2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
N[S](=O)(=O)c1ccc(nc1)C(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)c4cnc(OC5CCOCC5)c(c4)C6CC6	Y0K	6-[(3ar,6as)-5-{5-cyclopropyl-6-[(oxan-4-yl)oxy]pyridine-3-carbonyl}hexahydropyrrolo[3,4-c]pyrrole-2(1h)-carbonyl]pyridine-3-sulfonamide
O=C(NCc1ccc2OCCc2c1)c3ccccc3	Y0L	n-[(2,3-dihydro-1-benzofuran-5-yl)methyl]benzamide
COc1ncccc1N[S](=O)(=O)c2ccc(c3OCCOc23)[S](F)(=O)=O	Y0M	8-[fluoro(dihydroxy)-lambda~4~-sulfanyl]-n-(2-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
CC(=O)N1CCN(CC1)c2ccc3NC(=O)N(CC(=O)NCc4ccc(Cl)c(Cl)c4)C(=O)c3c2	Y0N	2-[6-(4-acetylpiperazin-1-yl)-2,4-dioxo-1,4-dihydroquinazolin-3(2h)-yl]-n-[(3,4-dichlorophenyl)methyl]acetamide
OC(=O)c1cncc(c1)C#CCC2CCCCC2	Y0O	5-(3-cyclohexylprop-1-yn-1-yl)pyridine-3-carboxylic acid
COc1cc(F)cc(N[S](=O)(=O)c2ccc(c3OCCOc23)[S](F)(=O)=O)c1	Y0P	8-[bis(oxidanyl)-$l^{3}-sulfanyl]-~{n}-(3-fluoranyl-5-methoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
Clc1cnc(cc1OCC2CC2)C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7[nH]nnc7c6	Y0Q	[(3ar,3br,6ar,6bs)-5-(1h-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1h)-yl][5-chloro-4-(cyclopropylmethoxy)pyridin-2-yl]methanone
Cc1ccc(cc1)n2cc(nn2)c3sc(cc3)[S](N)(=O)=O	Y0R	5-[1-(4-methylphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide
Cc1ccsc1CNC(=O)c2ccccc2	Y0S	n-[(3-methylthiophen-2-yl)methyl]benzamide
Oc1ccc(cc1O)[S](=O)(=O)NCCc2ccc(cc2)[S](=O)(=O)c3ccc(O)c(O)c3	Y0T	n-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-3,4-dihydroxybenzene-1-sulfonamide
CC(C)(C)c1ccc(cc1)/C=C/2SC(=NC/2=O)N3CCCC3	Y0U	(5z)-5-[(4-tert-butylphenyl)methylidene]-2-(pyrrolidin-1-yl)-1,3-thiazol-4(5h)-one
OC(=O)c1cc(I)c(n2cccc2)c(I)c1O	Y0V	2-hydroxy-3,5-diiodo-4-(1h-pyrrol-1-yl)benzoic acid
FC(F)(F)c1ccc2[nH]c(nc2c1)[C@H]3CCNC3	Y0W	2-[(3s)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1h-benzimidazole
COc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)[S](O)(=O)=O)[S](O)(=O)=O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)[S](O)(=O)=O)[S](O)(=O)=O)c(OC)c4	Y0X	6,6'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(e)diazene-2,1-diyl]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid)
COc1ccc(NC(=O)N2CCN(CC2)C(=O)c3occc3)cc1	Y0Y	4-(furan-2-carbonyl)-n-(4-methoxyphenyl)piperazine-1-carboxamide
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C(N(C(=O)CCc7cccc(c7)C(=O)Nc8ccccc8)c2cc1C)C(=O)NC(=O)N6	Y0Z	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2r,3s,4s)-5-[7,8-dimethyl-2,4-dioxo-5-{3-[3-(phenylcarbamoyl)phenyl]propanoyl}-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2h)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
[Y++]	Y1	yttrium ion
CO[C@H]([C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)NC1Cc2ccccc2C1	Y10	(e,2r,3r,4s,5r)-n-(2,3-dihydro-1h-inden-2-yl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
CN1CCC(CC1)(NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3)C#N	Y11	n-[(1s)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
CC(=O)Oc1ccc(/C=C/C(=O)NCCc2ccccc2)cc1OC(C)=O	Y12	4-{(1e)-3-oxo-3-[(2-phenylethyl)amino]prop-1-en-1-yl}-1,2-phenylene diacetate
Oc1ccc(CCNC(=O)\C=C\c2ccc(O)c(O)c2)cc1	Y13	(2e)-3-(3,4-dihydroxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]acrylamide
O=C(N[C@]1(CCN(Cc2ccccc2)C1)C#N)[C@H](CC3CCCCC3)NC(=O)N4CCOCC4	Y14	n-[(1s)-2-{[(3s)-1-benzyl-3-cyanopyrrolidin-3-yl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
C[C@@](COCc1ccccc1)(NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3)C#N	Y15	n-[(1s)-2-{[(1r)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)(C)C)C(=O)NCC(N)=O	Y16	(e,2r,3r,4s,5r)-n-(2-azanyl-2-oxidanylidene-ethyl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
CN1C[C@H](CCn2c3CCNC(=O)c3c4ccccc24)CC1=O	Y17	5-{2-[(3r)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1h-pyrido[4,3-b]indol-1-one
CN1C[C@@H](Cn2c3CCNC(=O)c3c4ccccc24)CC1=O	Y18	5-{[(3r)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1h-pyrido[4,3-b]indol-1-one
CCC(=O)N[C@@H]1C(=O)NC(=O)N=C1NC[C@H](O)[C@H](O)[C@H](O)CO	Y19	1-deoxy-1-{[(5s)-2,6-dioxo-5-(propanoylamino)-1,2,5,6-tetrahydropyrimidin-4-yl]amino}-d-ribitol
CC(C)NC(=O)N1CCN(CC1)C(=O)c2occc2	Y1A	4-(furan-2-carbonyl)-n-(propan-2-yl)piperazine-1-carboxamide
Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4ccc(cc4F)C(O)=O)C(F)(F)F)n1	Y1B	3-fluoro-4-{[1-(3-{2-[(5-methyl-2h-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]sulfanyl}benzoic acid
CC(=O)CCn1nc(Br)c(Br)n1	Y1C	4-(4,5-dibromo-2h-1,2,3-triazol-2-yl)butan-2-one
Fc1ccc(NC(=O)N2CCN(CC2)C(=O)c3occc3)c(F)c1	Y1D	n-(2,4-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
C[C@H](NC(=O)[C@@H](N(C(=O)C=C)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4	Y1E	n-([1,1'-biphenyl]-4-yl)-n-[(1s)-2-oxo-2-{[(1s)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
O=C(N1CC[C@H]2CN(C[C@H]2CC1)C(=O)c3ccc4[nH]nnc4c3)c5cc(OCC6CCOCC6)nc(c5)C7CC7	Y1F	[(3ar,8as)-2-(1h-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1h)-yl]{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridin-4-yl}methanone
OC(=O)Cc1c(oc2cc(Br)ccc12)c3ccccc3	Y1G	(6-bromo-2-phenyl-1-benzofuran-3-yl)acetic acid
OCc1cc(F)cc2COCOc12	Y1H	(6-fluoro-2h,4h-1,3-benzodioxin-8-yl)methanol
O=C(NCC1CC1)N2CCN(CC2)C(=O)c3occc3	Y1J	n-(cyclopropylmethyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
CN1CCN(CC1=O)C(=O)c2ccc(F)c(c2)c3cc(Cl)c(C)cc3OCC4=NNC(=O)N4C	Y1K	4-{(1p)-5'-chloro-6-fluoro-4'-methyl-2'-[(4-methyl-5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carbonyl}-1-methylpiperazin-2-one
OCc1csc2ccc(Cl)cc12	Y1L	(5-chloro-1-benzothiophen-3-yl)methanol
O=C(NCC1=[SH]CCC1)N2CCN(CC2)C(=O)c3occc3	Y1M	n-[(3,4-dihydro-2h-1lambda~4~-thiophen-5-yl)methyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
CC(C)(Oc1ccc(CCOc2ccc(cc2)N=Nc3ccccc3)cc1)C(O)=O	Y1N	2-methyl-2-[4-[2-[4-[(e)-phenyldiazenyl]phenoxy]ethyl]phenoxy]propanoic acid
CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)N(C(=O)OC)c2c1	Y1O	methyl (2r,3s)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1h-indole-1-carboxylate
COCCNC(=O)N1CCN(CC1)C(=O)c2occc2	Y1P	4-(furan-2-carbonyl)-n-(2-methoxyethyl)piperazine-1-carboxamide
CN(CCOc1ccc(cc1)[S](N)(=O)=O)C(=O)CCc2ccc(cc2Cn3nnc(C)n3)C(F)(F)F	Y1Q	n-methyl-3-{2-[(5-methyl-2h-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}-n-[2-(4-sulfamoylphenoxy)ethyl]propanamide
C[C@H](O)c1[nH]ncc1	Y1R	(1s)-1-(1h-pyrazol-5-yl)ethan-1-ol
FC(F)(F)CNC(=O)N1CCN(CC1)C(=O)c2occc2	Y1S	4-(furan-2-carbonyl)-n-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)N(C(=O)OCc4c(F)c(F)c(F)c(F)c4F)c2c1	Y1T	(pentafluorophenyl)methyl (2r,3s)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1h-indole-1-carboxylate
CN1C(=O)N(Cc2cnc(NC[C@H](O)c3ccccc3)nc12)c4c(Cl)cccc4Cl	Y1U	3-(2,6-dichlorophenyl)-7-{[(2r)-2-hydroxy-2-phenylethyl]amino}-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1h)-one
C[C@@H](CN)C[C@H](N)C(O)=O	Y1V	(4r)-5-amino-l-leucine
COc1ccc2ncc(F)c([C@@H](O)C[C@@H]3OC[C@H](CO3)NCc4ccc5OCCOc5c4)c2c1	Y1W	(1s)-2-[(2r,5s)-5-{[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethan-1-ol
CCOC(=O)N1[C@H](CNC(N)=N)[C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c3ccc(CNC)cc13	Y1X	ethyl (2r,3s)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1h-indole-1-carboxylate
Cc1sc(cc1)C(=O)OC[C@@H](O)[C@@H](N)CC(O)=O	Y1Y	3-amino-2,3-dideoxy-5-o-(5-methylthiophene-2-carbonyl)-d-erythro-pentonic acid
Cc1nnc2n1nc(c3ccc(N4CCOCC4)c(N[S](=O)(=O)c5ccccc5Cl)c3)c6ccccc26	Y1Z	2-chloro-n-[5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-2-(morpholin-4-yl)phenyl]benzenesulfonamide
C[C@H]1COc2c(N3CC[C@H](C3)C4(N)CC4)c(F)cc5C=C(C(O)=O)C(=O)N1c25	Y21	(3s)-10-[(3r)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5h-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
OC(=O)c1nc2ccc(cc2nc1NCc3ccc(cc3)C(F)(F)F)C(F)(F)F	Y22	6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid
Clc1ccc2n(Cc3ccc(cc3)C#N)c4CN(CCc4c2c1)C(=O)CCc5[nH]cnc5	Y23	4-({6-chloro-2-[3-(1h-imidazol-5-yl)propanoyl]-1,2,3,4-tetrahydro-9h-pyrido[3,4-b]indol-9-yl}methyl)benzonitrile
C[C@H](C[C@@H](C[C@H](C[C@@H](CCN1CCCC1=O)N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=O	Y24	1,1',1'',1''',1''''-[(3r,5s,7s,9r)-decane-1,3,5,7,9-pentayl]penta(pyrrolidin-2-one)
Oc1cncc(Cl)c1	Y25	5-chloropyridin-3-ol
CCCOC(=O)N1[C@H](CNC(N)=N)[C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c3ccc(CNC)cc13	Y26	propyl (2r,3s)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1h-indole-1-carboxylate
C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc2ccncc2	Y27	(r)-trans-4-(1-aminoethyl)-n-(4-pyridyl) cyclohexanecarboxamide
OC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(O)=O	Y28	o-benzyl-n-(carboxycarbonyl)-d-tyrosine
CN1C(=O)N(C)c2nc(Nc3ccc(Cl)cc3)ncc12	Y29	2-(4-chloroanilino)-7,9-dimethyl-7,9-dihydro-8h-purin-8-one
OC(=O)C[C@](O)(CC(=O)O[P](O)(O)=O)C(O)=O	Y2A	(2s)-2-hydroxy-2-[2-oxo-2-(phosphonooxy)ethyl]butanedioic acid
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@H]3C[C@@H]3c4cccc(F)c4)c1	Y2B	6-{[(3r,4r)-4-(2-{[(1s,2r)-2-(3-fluorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Nc1c(Cl)cncc1Cl	Y2C	3,5-dichloropyridin-4-amine
FC(F)(F)c1ccc(CO[C@@H]2CN(C[C@H]2n3cc(nn3)c4cccnc4)C(=O)C=C)cc1	Y2D	1-[(3r,4r)-3-[4-(pyridin-3-yl)-1h-1,2,3-triazol-1-yl]-4-{[4-(trifluoromethyl)phenyl]methoxy}pyrrolidin-1-yl]prop-2-en-1-one
CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)N(C(=O)OCCC(F)(F)F)c2c1	Y2E	3,3,3-trifluoropropyl (2r,3s)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1h-indole-1-carboxylate
C[C@@H](Cc1cccc(F)c1)NCCO[C@H]2CNC[C@H]2Cc3cc(C)cc(N)n3	Y2F	6-{[(3r,4r)-4-(2-{[(2s)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
COCCNC(=O)N1CCN(CC1)C(=O)c2oc(C)cc2	Y2G	n-(2-methoxyethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
CN1CCC(CC1)NC(=O)c2ccc(Nc3ncc4N(Cc5ccccc5)C(=O)N(C)c4n3)cc2	Y2H	4-[(7-benzyl-9-methyl-8-oxo-8,9-dihydro-7h-purin-2-yl)amino]-n-(1-methylpiperidin-4-yl)benzamide
C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5cnn(C)c5	Y2I	n-{(1r)-1-[(3p,5p)-3-(1-cyclopropyl-1h-pyrazol-4-yl)-5-(1-methyl-1h-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
COCCNC(=O)N1CCN(CC1)C(=O)c2oc(Cl)cc2	Y2J	4-(5-chlorofuran-2-carbonyl)-n-(2-methoxyethyl)piperazine-1-carboxamide
CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)N(C(=O)OCC(F)(F)F)c2c1	Y2K	2,2,2-trifluoroethyl (2r,3s)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1h-indole-1-carboxylate
CN1C(=O)NN=C1COc2ccc(cc2Cn3nnc(C)n3)C(F)(F)F	Y2L	4-methyl-5-({2-[(5-methyl-2h-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenoxy}methyl)-2,4-dihydro-3h-1,2,4-triazol-3-one
Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3	Y2M	n-(cyclopropylmethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(C)c3)c4scnc4	Y2N	5-[2-(dimethylamino)ethoxy]-2-methyl-n-{(1r)-1-[(3p,5m)-3-(1-methyl-1h-pyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl}benzamide
CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)N(C(=O)OCc4ccccc4)c2c1	Y2O	benzyl (2r,3s)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1h-indole-1-carboxylate
CNC(=O)Cn1cc(cn1)c2ccc3c(c2)[C@H](F)C[C@]34NC(=O)N(CC(=O)N(Cc5ccc(F)cc5)[C@@H](C)C(F)(F)F)C4=O	Y2P	2-[4-[(3'r,4s)-3'-fluoro-1-[2-[(4-fluorophenyl)methyl-[(1s)-2,2,2-trifluoro-1-methyl-ethyl]amino]-2-oxo-ethyl]-2,5-dioxo-spiro[imidazolidine-4,1'-indane]-5'-yl]pyrazol-1-yl]-n-methyl-acetamide
Clc1cc(Cl)cc(CC[S](=O)(=O)C2C[C@H]3CN(C[C@H]3C2)C(=O)c4ccc5[nH]nnc5c4)c1	Y2Q	(1h-benzotriazol-5-yl)[(3ar,5r,6as)-5-[2-(3,5-dichlorophenyl)ethanesulfonyl]hexahydrocyclopenta[c]pyrrol-2(1h)-yl]methanone
C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3sc(CN)cc3)c4sccc4	Y2R	n-{(1r)-1-[(3p,5p)-3-[5-(aminomethyl)thiophen-2-yl]-5-(thiophen-2-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CNC(=O)Cc1cccc(CNC(=O)c2cc(/C=C/[C@H]3CC[C@@H](CC3)C(F)(F)F)c(OC)cn2)c1	Y2S	5-methoxy-n-({3-[2-(methylamino)-2-oxoethyl]phenyl}methyl)-4-{(e)-2-[trans-4-(trifluoromethyl)cyclohexyl]ethenyl}pyridine-2-carboxamide
Clc1ccc2C[C@H](Cc2c1)Nc3ncc4C(=O)N(Cc4n3)C5COC5	Y2U	2-{[(2s)-5-chloro-2,3-dihydro-1h-inden-2-yl]amino}-6-(oxetan-3-yl)-6,7-dihydro-5h-pyrrolo[3,4-d]pyrimidin-5-one
Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F	Y2V	4-(5-methylfuran-2-carbonyl)-n-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
N[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1C[S](O)(=O)=O	Y2W	[(1~{s},2~{r},3~{r},4~{s},6~{r})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexyl]methanesulfonic acid
N[C@@H](CC(O)=O)[C@H](O)CCC(O)=O	Y2Y	(3s,4r)-3-amino-4-hydroxyheptanedioic acid
CN1C(=O)NN=C1COc2cc(C)c(Cl)cc2c3cc(ccc3OC(F)(F)F)C(N)=O	Y2Z	(1p)-5'-chloro-4'-methyl-2'-[(4-methyl-5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)methoxy]-6-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide
CC(=O)Nc1cc(cc2cc(cc(O)c12)[S](O)(=O)=O)[S](O)(=O)=O	Y3	4-acetylamino-5-hydroxynaphthalene-2,7-disulfonic acid
CC(C)(C)NC(=O)[C@@H](N(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C=O)c3c([nH]c4cc(Cl)ccc34)C(O)=O	Y30	3-{(1s)-2-(tert-butylamino)-1-[{4-[(4-chlorobenzyl)oxy]benzyl}(formyl)amino]-2-oxoethyl}-6-chloro-1h-indole-2-carboxylic acid
OC(=O)c1cncc(Br)c1	Y31	5-bromopyridine-3-carboxylic acid
NC(=O)CC[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)C(O)=O	Y32	(2~{s})-5-azanyl-5-oxidanylidene-2-[(3-phenoxyphenyl)carbonylamino]pentanoic acid
C[C@@H](O)[C@@H](C(O)=O)[C@@]1(C)CC(=C(N1)C(O)=O)S[C@@H]2CN[C@@H](C2)C(=O)N(C)C	Y33	(5r)-3-{[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2s,3r)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1h-pyrrole-2-carboxylic acid
OC(=O)c1scc2OCCOc12	Y34	2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid
NCc1cccc(c1)[C@H]2CCN(CC2)C(=O)c3cccc(c3)c4cccc(c4)[B-]5(O)Oc6ccc(cc6O5)C(=O)N7CC[C@@H](CC7)c8cccc(CN)c8	Y35	(3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}[1,1'-biphenyl]-3-yl){4-[3-(aminomethyl)phenyl]piperidin-1-yl}[3,4-di(hydroxy-kappao)phenyl]methanonato(2-)hydroxyborate(1-)
CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC	Y36	n-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1h-indol-4-yl}ethanesulfonamide
Cc1ncc(CO[P](O)(O)=O)c(CNC2=C[C@@H](C[C@H]2F)C(O)=O)c1O	Y37	(1r,4r)-4-fluoro-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-2-ene-1-carboxylic acid
CC(C)[C@@H](N(CCNC(=O)c1ccccc1)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O	Y38	n-[2-(benzoylamino)ethyl]-n-(biphenyl-4-ylsulfonyl)-d-valine
CCCCCCCCC[C@H]1C[C@@H]1C(O)=O	Y39	(1s,2s)-2-nonylcyclopropanecarboxylic acid
O[C@@H](CCl)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2	Y3A	n-[(benzyloxy)carbonyl]glycyl-n-[(2s,3r)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]glycinamide
CC(C)(C)C(=O)Nc1cc(ccc1COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5[nH]nnc5c4)C#N	Y3B	[4-cyano-2-(2,2-dimethylpropanamido)phenyl]methyl (3ar,6as)-5-(1h-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1h)-carboxylate
NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)N2Cc3ccccc3C2=O)C(O)=O	Y3C	(2~{s})-5-azanyl-5-oxidanylidene-2-[[(2~{s})-2-(3-oxidanylidene-1~{h}-isoindol-2-yl)-3-phenyl-propanoyl]amino]pentanoic acid
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H]2C[C@H](CC2=O)C(O)=O)c1O	Y3D	(1r,3s)-3-[(e)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxocyclopentane-1-carboxylic acid
S=C1NC(=CS1)c2ccccc2	Y3E	4-phenyl-1,3-thiazole-2(3h)-thione
COc1cc(cc2ccccc12)C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7[nH]nnc7c6	Y3F	[(3ar,3br,6as,6bs)-5-(1h-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1h)-yl](4-methoxynaphthalen-2-yl)methanone
O=C1NC=C(C#C)C(=O)N1	Y3G	5-ethynylpyrimidine-2,4(1h,3h)-dione
CC(C)(C)OC(=O)[C@H]1C[C@](C)(CCC1=O)C(=O)OCC#C	Y3H	~{o}3-~{tert}-butyl ~{o}1-prop-2-ynyl (1~{s},3~{s})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
C[C@H]1C[C@@H](N)CN(C1)c2ncnc3[nH]c(Cl)c(c4cccc(c4)C#N)c23	Y3I	(3p)-3-{4-[(3r,5s)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7h-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C(F)F)[C@@H](O)[C@@H]3O	Y3J	5,5-difluoromethyl adenosine
CN1C(=O)Nc2ccc(cc12)C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7	Y3K	6-[(3ar,8as)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepine-2(1h)-carbonyl]-1-methyl-1,3-dihydro-2h-benzimidazol-2-one
CC(=O)Nc1sc2cc(Cl)ccc2n1	Y3L	n-(5-chloranyl-1,3-benzothiazol-2-yl)ethanamide
CCOC(=O)c1[nH]cc2[C@H](c3oc(Sc4[nH]c5ccccc5n4)cc3)C6=C(O)CCCC6=Nc12	Y3M	ethyl (9s)-9-[5-(1h-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-hydroxy-5,6,7,9-tetrahydro-2h-pyrrolo[3,4-b]quinoline-3-carboxylate
CC(=O)Nc1ccc(cc1C(F)(F)F)C#N	Y3N	n-[4-cyano-2-(trifluoromethyl)phenyl]acetamide
C[C@H]1CC[C@@H](N)CN1c2ncnc3[nH]c(Cl)c(c4cccc(c4)C#N)c23	Y3O	(3p)-3-{4-[(2s,5r)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7h-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
OC(=O)/C=C(O)/C(O)=O	Y3P	(~{z})-2-oxidanylbut-2-enedioic acid
CC(C)c1cc(Cl)c(C)cc1OCC2=NNC(=O)C=C2	Y3Q	6-{[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]methyl}pyridazin-3(2h)-one
CCOC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c2cccc(c2)c3cscc3	Y3R	ethyl 4-oxo-4-(2-{3-[2-({(1s)-1-[(3p)-3-(thiophen-3-yl)phenyl]ethyl}carbamoyl)phenyl]propanoyl}hydrazinyl)butanoate
COc1ccc(NC(=O)N2CCN(C[C@H]2C)C(=O)c3sccc3F)cc1	Y3S	(2r)-4-(3-fluoranylthiophen-2-yl)carbonyl-n-(4-methoxyphenyl)-2-methyl-piperazine-1-carboxamide
COc1ccc(cc1NC(=O)CCCN(C)C)C(=O)Nc2ccc(F)c(Cl)c2	Y3T	n-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)butanamido]-4-methoxybenzamide
CN1C(=O)C=CN([C@@H]2O[C@H](CO[S](=O)(=O)NC(=O)[C@@H](N)Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)C1=O	Y3U	[(2~{r},3~{s},4~{r},5~{r})-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{n}-[(2~{s})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
C[C@@H]1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3C	Y3V	(2s)-n-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1h-pyrrole-2-carbonyl)piperazine-1-carboxamide
Cc1cc(C)c(c(O)c1)C(C)(C)CCOC(=O)C(C)(C)C	Y3W	3-(2-hydroxy-4,6-dimethylphenyl)-3-methylbutyl 2,2-dimethylpropanoate
COCCNC(=O)N1CCN(C[C@H]1C)C(=O)c2sccc2	Y3Y	(2r)-n-(2-methoxyethyl)-2-methyl-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide
Oc1ccc(cc1O)[S](=O)(=O)c2ccc(CCN3c4cc(O)c(O)cc4c5cc(O)c(O)cc5[S]3(=O)=O)cc2	Y3Z	(10am)-6-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6h)-dione
COCCOc1cc(nc2ccccc12)C(=O)N3C[C@@H]4[C@H]5CN(C[C@H]5[C@@H]4C3)C(=O)c6ccc7[nH]nnc7c6	Y40	[(3ar,3br,6as,6bs)-5-(1h-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1h)-yl][4-(2-methoxyethoxy)quinolin-2-yl]methanone
C[C@@H](NC(=O)c1cccc(N)c1C)c2cccc3ccccc23	Y41	3-amino-2-methyl-n-[(1r)-1-(naphthalen-1-yl)ethyl]benzamide
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=CNc23	Y43	2'-deoxyinosine 5'-triphosphate
O=C(NCc1cccnc1)N2CCN(CC2)C(=O)c3sccc3	Y44	n-[(pyridin-3-yl)methyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
OC[C@H]1O[C@H](O)[C@H](O[P](O)(=O)O[C@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	Y45	agrocinopine d-like (c2-c2 linked; with two alpha-d-glucopyranoses)
NC1=C(N[S](=O)(=O)c2ccccc2)C(=O)NC(=O)N1Cc3ccccc3	Y46	n-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzenesulfonamide
Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCc3cccnc3	Y47	4-(5-methylfuran-2-carbonyl)-n-[(pyridin-3-yl)methyl]piperazine-1-carboxamide
CC(C)C[C@H](NC(=O)OCc1cc(F)c(F)cc1F)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	Y48	(1s,2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]-2-[(n-{[(2,4,5-trifluorophenyl)methoxy]carbonyl}-l-leucyl)amino]propane-1-sulfonic acid
NC(=O)c1nc(nc2N(C(=O)Nc12)c3ccccc3)c4ccc(cc4)C(O)=O	Y49	4-(6-aminocarbonyl-8-oxidanylidene-9-phenyl-7h-purin-2-yl)benzoic acid
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	Y4B	allopregnanolone
CCCCc1ccc(NC(=O)C(=O)NCCN2CCN(CC2)[S](=O)(=O)c3ccc(C)cc3)cc1	Y4C	n~1~-(4-butylphenyl)-n~2~-{2-[4-(4-methylbenzene-1-sulfonyl)piperazin-1-yl]ethyl}ethanediamide
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@H]2CCC[C@H](C2)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	Y4D	(1r,2s)-2-((s)-2-(((((1r,3s,5s)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
SC[C@H]1SC[C@@H]2Nc3ccccc3N12	Y4E	[(1~{r},3~{a}~{r})-1,3,3~{a},4-tetrahydro-[1,3]thiazolo[3,4-a]benzimidazol-1-yl]methanethiol
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P](O)(=O)O[C@H]4[C@H]3O)O[C@H]5n6cnc7c(N)ncnc67	Y4F	cyclic (adenosine-(2'-5')-monophosphate-adenosine-(3'-5')-monophosphate
OC[C@H]1O[C@H](O)[C@H](O[P](O)(=O)O[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	Y4H	agrocinopine d-like (c2-c2 linked; with an alpha and beta-d-glucopyranose)
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](O)(=S)N3C[C@@H](CO)O[C@H](C3)N4C=CC(=O)NC4=O)O2)C(=O)NC1=O	Y4I	1-[(2~{r},4~{s},5~{r})-5-[[[(2~{r},6~{s})-2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-(hydroxymethyl)morpholin-4-yl]-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@@H]2CC=C[C@H](C1)C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	Y4J	(1r,2s)-2-((s)-2-(((((1r,3r,5s)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
C[C@H](CNNc1ccc(cc1[N+]([O-])=O)[S](N)(=O)=O)c2ccccc2	Y4K	3-nitro-4-{2-[(2s)-2-phenylpropyl]hydrazin-1-yl}benzene-1-sulfonamide
CN(C)[S](=O)(=O)Nc1ccc(Cl)cc1	Y4L	((4-chlorophenyl)sulfamoyl))dimethylamine
N[S](=O)(=O)CCCC(=O)N1CCN(CC1)c2ccc3N=CN(CC(=O)NCc4ccc(Cl)c(Cl)c4)C(=O)c3c2	Y4N	n-[(3,4-dichlorophenyl)methyl]-2-{4-oxo-6-[4-(4-sulfamoylbutanoyl)piperazin-1-yl]quinazolin-3(4h)-yl}acetamide
CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3nccc(n3)c4cccnc4)c(C)c2	Y4O	3-[4-(dimethylamino)butanoylamino]-~{n}-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@H]2CC[C@@H]1C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	Y4P	(1r,2s)-2-((s)-2-(((((1r,2s,4s)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CC1=NC(=NC(=O)C1)NN\C=C\Cc2ccccc2[N+]([O-])=O	Y4Q	6-methyl-2-{2-[(1e)-3-(2-nitrophenyl)prop-1-en-1-yl]hydrazin-1-yl}pyrimidin-4(5h)-one
Cc1cc(OCc2oc(N3CCCC3)c(n2)C#N)c(cc1C#N)C(C)(C)C	Y4R	2-[(2-tert-butyl-4-cyano-5-methylphenoxy)methyl]-5-(pyrrolidin-1-yl)-1,3-oxazole-4-carbonitrile
Oc1ccc(cc1CC=C)c2cc(CC=C)ccc2O	Y4T	(1p)-3',5-di(prop-2-en-1-yl)[1,1'-biphenyl]-2,4'-diol
CC(=O)c1ccn(c1)[S](=O)(=O)c2ccccc2	Y4U	1-[1-(benzenesulfonyl)-1h-pyrrol-3-yl]ethan-1-one
CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@H](O)[S](O)(=O)=O	Y4V	(1r,2s)-2-((s)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CN1C(=O)N(Cc2ccc(F)c(F)c2)c3cnc(Nc4ccc(cc4)C(=O)N5CCC(CC5)[S](N)(=O)=O)nc13	Y4W	1-[4-({7-[(3,4-difluorophenyl)methyl]-9-methyl-8-oxo-8,9-dihydro-7h-purin-2-yl}amino)benzoyl]piperidine-4-sulfonamide
CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc2c[nH]c3ccc(O)cc23)c4ccc5scnc5c4	Y4X	n-(1,3-benzothiazol-5-yl)-3,5-difluoro-nalpha-[(5-hydroxy-1h-indol-3-yl)acetyl]-n-methyl-l-phenylalaninamide
NCc1cc2NC(=O)C(=O)Nc2cc1[N+]([O-])=O	Y4Y	6-(aminomethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
NC(=O)N1CCCc2c(C1)n(Cc3cccc(OC(F)(F)F)c3)c4ccccc24	Y4Z	10-{[3-(trifluoromethoxy)phenyl]methyl}-3,4,5,10-tetrahydroazepino[3,4-b]indole-2(1h)-carboxamide
COc1ccc(/C=C/C(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1N	Y50	e-3-(3-azanyl-4-methoxy-phenyl)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)prop-2-en-1-one
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]2C[C@H]1C=C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	Y51	(1r,2s)-2-((s)-2-(((((1s,2s,4s)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CO/C=C(/C(=O)OC)c1ccccc1CSc2sc3ccc(OC)cc3n2	Y52	methyl (2e)-3-methoxy-2-(2-{[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}phenyl)prop-2-enoate
CC1(C)CC(CC(C)(C)N1)Oc2ccc(nn2)c3ccc(cc3O)c4c[nH]nc4	Y53	branaplam
C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[C@@H]5CC[C@H](O)C5)cc4	Y54	5-[(azetidin-3-yl)amino]-n-[(1r)-1-{3-[5-({[(1r,3s)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide
ON1C(=O)Cc2ccc(cc2C1=O)c3occc3	Y55	7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2h,4h)-dione
CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CC[C@@H](C2)Nc3nccc(n3)c4c5ccccn5nc4c6ccccc6	Y56	4-(dimethylamino)-n-{4-[(3s)-3-({4-[(8r)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide
CC(C)N(CCCC[C@H](N)C(O)=O)CCc1ccccc1	Y57	n~6~-(2-phenylethyl)-n~6~-propan-2-yl-l-lysine
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(Sc4ccccc4)nn3)[C@H](O)[C@@H](O)[C@@H]1O	Y58	(2~{r},3~{s},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-[(2~{s},3~{r},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenylsulfanyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol
Cc1cn2nc(cc(C)c2n1)C3=CC(=O)[n]4cc(ccc4N3)N5CCNC6(CC6)C5	Y59	7-(4,7-diazaspiro[2.5]octan-7-yl)-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1~{h}-pyrido[1,2-a]pyrimidin-4-one
OC(c1ccc(cc1)N(Cc2ccc(cc2)c3ccccc3)[S](=O)(=O)c4ccccc4)(C(F)(F)F)C(F)(F)F	Y5B	n-[([1,1'-biphenyl]-4-yl)methyl]-n-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
NC1=Nc2ccn(CCCCc3ccc(C(O)=O)c(F)c3)c2C(=O)N1	Y5C	4-[4-(2-amino-4-oxo-3,4-dihydro-5h-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoic acid
CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)nc6[nH]ccc36	Y5D	{1-(ethylsulfonyl)-3-[4-(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl]azetidin-3-yl}acetonitrile
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1	Y5E	mepyramine
[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2cncc(c2)C#N	Y5F	2-chloro-n-(5-cyanopyridin-3-yl)-5-nitrobenzamide
CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4ccc(cc4)C5CCN(C)CC5)nc6[nH]ccc36	Y5G	{1-(ethylsulfonyl)-3-[4-(2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl]azetidin-3-yl}acetonitrile
C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c4coc(n4)c5sc(Cl)cc5	Y5H	3-[(3as,4r,5s,8as,8br)-4-[2-(5-chlorothiophen-2-yl)-1,3-oxazol-4-yl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3ah-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium
Cc1sc(nn1)c2ccc(OCCCOc3ccc(CCC(O)=O)c(F)c3)c(F)c2	Y5I	3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid
COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ccoc34	Y5J	4-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1h)-one
COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4CCCc34	Y5L	4-(2-chloro-6,7-dihydro-5h-cyclopenta[d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1h)-one
COc1ccc2N(CC(=O)Nc2c1)c3nc(C)nc4CCCc34	Y5M	7-methoxy-4-(2-methyl-6,7-dihydro-5h-cyclopenta[d]pyrimidin-4-yl)-3,4-dihydroquinoxalin-2(1h)-one
Clc1cccc(N[C@@H](Cc2ccccc2)c3ccc(Cl)nc3)c1	Y5N	3-chloranyl-~{n}-[(1~{s})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline
[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccc(nc2)C#N	Y5O	2-chloro-n-(6-cyanopyridin-3-yl)-5-nitrobenzamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CCN=C2	Y5P	1-(5-o-phosphono-beta-d-ribofuranosyl)-1,4-dihydropyrimidine
C[C@H](N1C[C@H](C=C)[C@H]2CCC[C@H](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)C1=O)c4cn(CCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C)nn4	Y5Q	(2~{s},4~{r})-1-[(2~{s})-2-[2-[2-[2-[4-[(1~{s})-1-[(1~{s},5~{s},6~{r})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{n}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Clc1ccc2c(CCc3cccnc3C2=C4CCNCC4)c1	Y5R	desloratadine
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@H]2CCC[C@H](C2)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	Y5S	(1s,2s)-2-((s)-2-(((((1r,3s,5s)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Cc1cc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)ccn1	Y5T	2-chloro-n-(2-methylpyridin-4-yl)-5-nitrobenzamide
NC(=N)c1ccc2nc([nH]c2c1)c3[se]c(cc3)c4[nH]c5cc(ccc5n4)C(N)=N	Y5U	(2m,2'm)-2,2'-(selenophene-2,5-diyl)di(1h-benzimidazole-6-carboximidamide)
COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C)ccc1O	Y5V	5-hydroxy-n-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2cncc(F)c2	Y5X	2-chloro-n-(5-fluoropyridin-3-yl)-5-nitrobenzamide
CCn1c2ncnc(N[C@H]3CCN(C3)C(=O)C4CC4)c2nc1c5cnc(C)nc5	Y5Y	cyclopropyl[(3s)-3-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9h-purin-6-yl]amino}pyrrolidin-1-yl]methanone
NC1=Nc2ccn(CCCCc3ccc(c(F)c3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)c2C(=O)N1	Y5Z	n-{4-[4-(2-amino-4-oxo-3,4-dihydro-5h-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-l-gamma-glutamyl-l-glutamic acid
C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1	Y60	(2~{r})-2-(~{tert}-butylamino)-1-(3-chlorophenyl)propan-1-one
C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CNC(C)=O)cc4	Y61	n-[(1r)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide
[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccc(cn2)C#N	Y62	2-chloro-n-(5-cyanopyridin-2-yl)-5-nitrobenzamide
OC(=O)CCC(=O)N1[C@@H]2CC[C@H]1CN(C2)c3nc(OCC45CCCN4CCC5)nc6c(F)c(ncc36)c7cccc8cccc(C#C)c78	Y63	4-{(1r,5s)-3-[(7p)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1h-pyrrolizin-7a(5h)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid
CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@@H]2CC=C[C@H](C1)C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	Y64	(1s,2s)-2-((s)-2-(((((1r,3r,5s)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
N[C@@H](Cc1cn(cn1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O)C(O)=O	Y65	(2~{s})-3-[1-[(2~{r},3~{r},4~{s},5~{r})-5-[[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]imidazol-4-yl]-2-azanyl-propanoic acid
Cc1sc(NC(=O)c2ccc(cc2)[C@@H]3C[C@@H](O)N4c5cc(C)c(C)cc5N(C[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)C9=NC(=O)NC(=O)[C@@]349)nn1	Y66	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2s,3r,4r)-2,3,4-trihydroxy-5-[(1r,3s,3as,13r)-1-hydroxy-10,11-dimethyl-3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1h-benzo[g]pyrrolo[2,1-e]pteridin-8(4h)-yl]pentyl dihydrogen diphosphate
Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c4ccc(cc4)C5=CC=CNC5=O)c1	Y67	2-(benzotriazol-1-yl)-~{n}-[(3-chlorophenyl)methyl]-~{n}-[4-(2-oxidanylidene-1~{h}-pyridin-3-yl)phenyl]ethanamide
FC(F)(F)Oc1cc(Cl)cc(COC(=O)N2C[C@@H]3CN(C[C@@H]3C2)C(=O)c4ccc5[nH]nnc5c4)c1	Y68	[3-chloro-5-(trifluoromethoxy)phenyl]methyl (3ar,6as)-5-(1h-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1h)-carboxylate
CCOCCOCCOCCCCCCCCCCC=O	Y69	11-[2-(2-ethoxyethoxy)ethoxy]undecanal
O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(cc4)c5c[nH]nc5	Y6A	2-(benzotriazol-1-yl)-~{n}-[4-(1~{h}-pyrazol-4-yl)phenyl]-~{n}-(thiophen-3-ylmethyl)ethanamide
OC(=O)\C=C/C(=O)Nc1cc2cccnc2c3ncccc13	Y6C	4-oxidanylidene-4-(1,10-phenanthrolin-5-ylamino)but-2-enoic acid
O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(cc4)c5cccnc5	Y6D	2-(benzotriazol-1-yl)-~{n}-(4-pyridin-3-ylphenyl)-~{n}-(thiophen-3-ylmethyl)ethanamide
C[S](=O)(=O)N1CCN(CC1)C(=O)c2cnc3ccc(F)cc3c2c4ccc(cc4)C5(CC5)C#N	Y6E	1-(4-{6-fluoro-3-[4-(methanesulfonyl)piperazine-1-carbonyl]quinolin-4-yl}phenyl)cyclopropane-1-carbonitrile
CCN(CC)[S](=O)(=O)c1ccc(cc1)c2csc(Nc3ccc(C)c(C)c3)n2	Y6F	mmv009108
O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(cc4)c5c[nH]cn5	Y6G	2-(benzotriazol-1-yl)-~{n}-[4-(1~{h}-imidazol-4-yl)phenyl]-~{n}-(thiophen-3-ylmethyl)ethanamide
COc1cc(ccc1NCc2ccc(cc2)C3(OCC(C)(C)CO3)C(C)(C)C)C(O)=O	Y6H	4-({[4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]methyl}amino)-3-methoxybenzoic acid
Fc1cc(COC(=O)N2CCn3nc(cc3CC2)C(=O)N4CCc5[nH]nnc5C4)ccc1OC(F)(F)F	Y6I	[3-fluoro-4-(trifluoromethoxy)phenyl]methyl (9r)-2-(1,4,6,7-tetrahydro-5h-[1,2,3]triazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydro-6h-pyrazolo[1,5-d][1,4]diazepine-6-carboxylate
O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(NC(=O)C5CC5)cc4	Y6J	~{n}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide
COC(=O)[C@]12C[C@H](C(=C)C1)C(=O)[C@@H](C2)C(=O)OC(C)(C)C	Y6K	~{o}3-~{tert}-butyl ~{o}1-methyl (1~{s},3~{r},5~{r})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate
COc1cc(ccc1OC2CC2)C(=O)NNC(=O)c3cc(cc(n3)c4ccc(F)cc4)C(C)(C)N	Y6L	4-(2-aminopropan-2-yl)-n'-[4-(cyclopropyloxy)-3-methoxybenzoyl]-6-(4-fluorophenyl)pyridine-2-carbohydrazide
O[C@@H]1CCc2ccc(O)cc2N1	Y6M	(2r)-1,2,3,4-tetrahydroquinoline-2,7-diol
CN1C(=O)NN=C1COc2cc3nc(C)sc3cc2C4CC4	Y6N	5-{[(6-cyclopropyl-2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-4-methyl-2,4-dihydro-3h-1,2,4-triazol-3-one
CC[C@H]1CCC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(O)=O)[C@H]2OC(=O)c4ccccc4)[C@@H]1O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O	Y6O	(2~{s})-3-cyclohexyl-2-[(2~{r},3~{r},4~{s},5~{s},6~{r})-2-[(1~{r},2~{r},3~{s})-3-ethyl-2-[(2~{s},3~{s},4~{r},5~{s},6~{s})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-cyclohexyl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-(phenylcarbonyloxy)oxan-4-yl]oxy-propanoic acid
Cc1cccc2c1[nH]c(C(O)=O)c2c3c[nH]nc3	Y6P	7-methyl-3-(1~{h}-pyrazol-4-yl)-1~{h}-indole-2-carboxylic acid
FC(F)(F)Oc1ccc(/C=C/C(=O)N2CC[C@H]3CN(C[C@H]3CC2)C(=O)c4ccc5[nH]nnc5c4)cc1	Y6R	(2e)-1-[(3ar,8as)-2-(1h-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1h)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
OC(=O)c1[nH]c2cc(I)ccc2c1	Y6S	6-iodanyl-1~{h}-indole-2-carboxylic acid
CC[C@H]1C[C@H](C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(O)=O)[C@H]2OC(=O)c4ccccc4)[C@@H]1O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)C(=O)NCCCc6cn(CCC(=O)Nc7cc(cc8cc(cc(c78)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O)nn6	Y6T	(2~{s})-3-cyclohexyl-2-[(2~{r},3~{r},4~{s},5~{s},6~{r})-2-[(1~{r},2~{r},3~{s},5~{r})-3-ethyl-2-[(2~{s},3~{s},4~{r},5~{s},6~{s})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-[3-[1-[3-oxidanylidene-3-[(3,6,8-trisulfonaphthalen-1-yl)amino]propyl]-1,2,3-triazol-4-yl]propylcarbamoyl]cyclohexyl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-(phenylcarbonyloxy)oxan-4-yl]oxy-propanoic acid
NC1=Nc2ccn(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2C(=O)N1	Y6U	n-{4-[3-(2-amino-4-oxo-3,4-dihydro-5h-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl}-l-glutamic acid
O=C1COc2cc(ccc2N1)C(=O)N(Cc3sccc3)C4CC4	Y6V	~{n}-cyclopropyl-3-oxidanylidene-~{n}-(thiophen-2-ylmethyl)-4~{h}-1,4-benzoxazine-7-carboxamide
OC[C@H]1O[C@H](CCC[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@H]1O	Y6W	[(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (s)-{3-[(2r,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]propyl}phosphonate
Clc1cc2C[C@@H](Cc2c(c1)C#N)Nc3ncc(cn3)C(=O)N4CCC45COC5	Y6X	(2r)-6-chloro-2-{[5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino}-2,3-dihydro-1h-indene-4-carbonitrile
Cc1cc(OCc2nnc(SC3CCCC3)n2c4cccnc4)ccc1c5ccc(cc5)[S](C)(=O)=O	Y6Y	3-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
C[C@@H]/1CC[C@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]3(O)O[C@@H](CC[C@H]3C)[C@@H](C)C(=O)/C=C/CC\C=C/1)[C@H](C)C[C@@H]4CC[C@@H](O)[C@H](O)[C@H]4O	Y6Z	antascomicine b
Nc1cccc2C(=O)N([C@H]3CCC(=O)NC3=O)C(=O)c12	Y70	s-pomalidomide
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]2C[C@H]1C=C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	Y71	(1s,2s)-2-((s)-2-(((((1s,2s,4s)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
NC1=Nc2ccn(CCCCc3csc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3F)c2C(=O)N1	Y72	n-{4-[4-(2-amino-4-oxo-3,4-dihydro-5h-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-3-fluorothiophene-2-carbonyl}-l-glutamic acid
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC	Y73	n-[(2r,3r,4e)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide
COc1ccc(C[C@@H]2NC(=O)\C=C/C[C@@H](OC(=O)[C@H](CC(O)=O)OC(=O)C(C)(C)CNC2=O)[C@@H](C)[C@H]3O[C@H]3c4ccccc4)cc1Cl	Y74	2-[(3~{s},10~{r},13~{e},16~{s})-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6,6-dimethyl-2,5,9,12-tetrakis(oxidanylidene)-16-[(1~{s})-1-[(2~{r},3~{r})-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-3-yl]ethanoic acid
CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc4c(Sc5ncccc5CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1=O)c(Cl)ccc4c6ccc(N)nc6	Y75	(7s,10s,13s,17p)-10-(4-aminobutyl)-7-(3-aminopropyl)-17-(6-aminopyridin-3-yl)-20-chloro-13-[(1h-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5h)-trione
CN1C(=O)N(Cc2ccc(F)cc2)c3cnc(Cl)nc13	Y76	2-chloro-7-[(4-fluorophenyl)methyl]-9-methyl-7,9-dihydro-8h-purin-8-one
C\C(CCN=[N]=N)=C\CO[P](O)(O)=O	Y77	[(~{z})-5-[(azanylidene-$l^{4}-azanylidene)amino]-3-methyl-pent-2-enyl] dihydrogen phosphate
Cc1oc(CNc2nc(nnc2C)c3ccc(C)cc3)cc1	Y78	6-methyl-~{n}-[(5-methylfuran-2-yl)methyl]-3-(4-methylphenyl)-1,2,4-triazin-5-amine
NC1=Nc2ccn(CCCCc3ccc(c(F)c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2C(=O)N1	Y79	n-{4-[4-(2-amino-4-oxo-3,4-dihydro-5h-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-l-glutamic acid
CN(C)c1cc(cc(OCC2CCOCC2)n1)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6[nH]nnc6c5	Y7A	[(3ar,6as)-5-(1h-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1h)-yl]{2-(dimethylamino)-6-[(oxan-4-yl)methoxy]pyridin-4-yl}methanone
CC(=O)N1CCc2[nH]c3ccc(cc3c2C1)C(=O)Nc4ccc(cc4)N5CCOCC5	Y7B	2-ethanoyl-~{n}-(4-morpholin-4-ylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide
CCCn1nnnc1NC(=O)c2cccc(Cl)c2	Y7C	3-chloro-n-(1-propyl-1h-tetrazol-5-yl)benzamide
CCCCC(/C)=C\CO[P](O)(=O)O[P](O)(O)=O	Y7D	(2z)-3-methylhept-2-en-1-yl trihydrogen diphosphate
CNC(=O)C[C@@H](NC(=O)CN1C=Nc2ccc(cc2C1=O)N3CCN(CC3)C(C)=O)c4ccc(cc4)[N+]([O-])=O	Y7E	(3s)-3-{2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3(4h)-yl]acetamido}-n-methyl-3-(4-nitrophenyl)propanamide
Cn1nccc1C(=O)NCc2sc(cc2)c3onc(n3)c4sccc4	Y7F	2-methyl-~{n}-[[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]methyl]pyrazole-3-carboxamide
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@H]2CC[C@@H]1C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	Y7G	(1s,2s)-2-((s)-2-(((((1r,2s,4s)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
O=C1N(CCc2n[nH]c3cccc1c23)[C@H]4CC5CCN(CC5)C4	Y7H	5-[(1r,3s,5r)-1-azabicyclo[3.2.2]nonan-3-yl]-1,3,4,5-tetrahydro-6h-azepino[5,4,3-cd]indazol-6-one
CC(=O)N1CC2(CCN(CC2)C(=O)OCc3cc(Cl)cc(Cl)c3)C1	Y7I	(3,5-dichlorophenyl)methyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)C[C@@]3(O)CNCCC4CCOCC4)O[C@@H]2[C@H]1O	Y7K	(2r,4r,4as,5ar,6s,7s,8r,9s,9ar,10as)-2-methyl-6,8-bis(methylamino)-4-({[2-(oxan-4-yl)ethyl]amino}methyl)octahydro-2h-pyrano[2,3-b][1,4]benzodioxine-4,4a,7,9(10ah)-tetrol
NC1=Nc2ccn(CCCCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2C(=O)N1	Y7L	n-{5-[5-(2-amino-4-oxo-3,4-dihydro-5h-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]thiophene-2-carbonyl}-l-glutamic acid
CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@@H](O)[S](O)(=O)=O	Y7M	(1s,2s)-2-((s)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
NCCCCCC(=O)N[C@H]1Cc2ccccc2\C1=C/c3ccc4OCOc4c3C(O)=O	Y7N	5-[(e)-[(2s)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid
CN1C(=O)NN=C1CC(=O)N(Cc2ccccc2)c3ccccc3	Y7O	n-benzyl-2-(4-methyl-5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)-n-phenylacetamide
Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCN)nc3c2	Y7Q	~{n}-[2-(7-azanylheptyl)-1-(phenylmethyl)benzimidazol-5-yl]-2,4,6-trimethyl-benzenesulfonamide
CC(=O)OC\C=C(C)\CC/C=C(C)/CCC=C(C)C	Y7R	(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate
C[C@H]1C[C@H](C=C1NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O	Y7S	(1~{r},3~{s},4~{r})-3-methyl-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopentane-1-carboxylic acid
CC(=O)N1CCN(CC1)c2ccc3N=CN(Cc4cn(Cc5ccc(C#N)c(F)c5)nn4)C(=O)c3c2	Y7T	4-[(4-{[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3(4h)-yl]methyl}-1h-1,2,3-triazol-1-yl)methyl]-2-fluorobenzonitrile
OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)C(F)(F)[C@@H]1O	Y7U	2',2'-difluorodeoxyuridine
Fc1cccc(I)c1	Y7V	1-fluoranyl-3-iodanyl-benzene
COc1ccc(F)cc1C(=O)NCc2ccc(cc2)c3nn([C@@H](C)C(F)(F)F)c(N)c3C(N)=O	Y7W	pirtobrutinib
Nc1ncc(nc1Br)c2ccc(cc2)C(F)(F)F	Y7X	3-bromo-5-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
COC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2C(=O)OC	Y7Y	methyl (3as,4s,6ar)-4-(5-methoxy-5-oxopentyl)-2-oxohexahydro-1h-thieno[3,4-d]imidazole-1-carboxylate
C1Nc2cc[n](Cc3cccc(C[n]4ccc(NCc5ccc1cc5)c6ccccc46)c3)c7ccccc27	Y7Z	ucl1684
COc1ccc(cc1)\C=C(\C(=O)N2CC(=O)Nc3ccccc23)c4ccccc4	Y80	4-[(2e)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1h)-one
O=C1CN(C(=O)c2cncc(c2)c3ccccc3)c4ccccc4N1	Y81	4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1h)-one
O=C1N(CCc2n[nH]c3cccc1c23)[C@@H]4CN5CCC4CC5	Y82	5-[(1r,3s,4r)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,4,5-tetrahydro-6h-azepino[5,4,3-cd]indazol-6-one
CC(C)(C)OC(=O)N[C@H](CSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34	Y83	tert-butyl [(2s)-1-(1h-indol-3-yl)-3-{[(2s)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
Fc1cccc2ccccc12	Y84	1-fluoranylnaphthalene
Cc1cc(OCc2ccccn2)c(cc1Cl)C(C)(C)C	Y85	2-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]pyridine
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C\C=C/C/C=C/CC)CO[P](O)(O)=O	Y86	[(2~{r})-1-[(9~{z},12~{z},15~{e})-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxy-propan-2-yl] nonadecanoate
Fc1ccc(Br)cc1	Y87	1-bromanyl-4-fluoranyl-benzene
C[C@H](c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1)C(F)(F)F	Y88	6-[4-({4-[(2r)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile
Clc1ccc(nn1)N2CCN(CC2)C(=O)Cc3ccc(cc3)C4CC4	Y89	1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one
COc1ccc2n(Cc3ccc(Cl)cc3)c4C(=NCCc4c2c1)C	Y8A	9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3h-beta-carboline
Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)cnc3c2	Y8B	2,4,6-trimethyl-~{n}-[1-(phenylmethyl)benzimidazol-5-yl]benzenesulfonamide
Clc1cccc(NCC(=O)N[C@@H]2CCCN(C2)c3ncnc4[nH]ccc34)c1	Y8C	n~2~-(3-chlorophenyl)-n-[(3r)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide
Fc1ccc(I)cc1	Y8D	1-fluoranyl-4-iodanyl-benzene
COCCNC(=O)c1cccc(c1)c2cc(Cl)c(C)cc2OCC3=NNC(=O)N3C	Y8E	(1m)-5'-chloro-n-(2-methoxyethyl)-4'-methyl-2'-[(4-methyl-5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carboxamide
CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)CO[P](O)(O)=O	Y8F	[(2~{s})-1-dodecanoyloxy-3-phosphonooxy-propan-2-yl] tridecanoate
CCCCc1sccc1	Y8G	2-butylthiophene
CN([C@@H]1CCCCN(C1)C(=O)CNc2cc(Cl)cc(Cl)c2)c3ncnc4[nH]ccc34	Y8H	2-(3,5-dichloroanilino)-1-{(3r)-3-[methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one
Oc1ccc(Br)cc1Br	Y8I	2,4-bis(bromanyl)phenol
CCCCc1cccnc1	Y8J	3-butylpyridine
C[C@@]12CN(C[C@H]1CN(C2)C(=O)c3ccc(cc3)[S](N)(=O)=O)C(=O)OCc4ccc(OC(F)(F)F)cc4	Y8K	[4-(trifluoromethoxy)phenyl]methyl (3ar,6as)-3a-methyl-5-(4-sulfamoylbenzoyl)hexahydropyrrolo[3,4-c]pyrrole-2(1h)-carboxylate
CN1C(=O)SC(=C1C)c2ccnc(N=C3CC=C(C=C3)N4CCNCC4)n2	Y8L	3,4-dimethyl-5-(2-{[(1z)-4-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene]amino}pyrimidin-4-yl)-1,3-thiazol-2(3h)-one
Nc1ccc(CCCc2ccccc2)cc1	Y8M	4-(3-phenylpropyl)aniline
CCC(=O)N1C[C@H](C)N(C[C@H]1C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)c(c6ccc(F)c7sc(N)c(C#N)c67)c(cc25)C(F)(F)F	Y8N	bbo-8520 (bound form)
CC(C)(C)[C@H](NC(=O)C(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C=N)C2(C)C	Y8O	(1r,2s,5s)-3-[n-(difluoroacetyl)-3-methyl-l-valyl]-n-{(1z,2s)-1-imino-3-[(3s)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
C[C@H]1CC[C@H](C[C@H]1NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O	Y8P	(3~{s},4~{s})-4-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid
CNC(=O)C[C@H](NC(=O)COc1c(CN(C)Cc2scc(C)n2)cccc1OC)c3cccc(c3)C(F)(F)F	Y8Q	(3r)-3-{2-[2-methoxy-6-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]acetamido}-n-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
CC(=O)C1=C(O)CCCC1=O	Y8R	2-ethanoyl-3-oxidanyl-cyclohex-2-en-1-one
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]2CC=C[C@H](C1)C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	Y8S	(1r,2s)-2-((s)-2-(((((1r,3s,5s)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CC(C)(C)OC(=O)N1CCN2[C@H](C1)C(=O)Nc3ccc(cc3C2=O)c4ccc(Cl)cc4F	Y8U	tert-butyl (5s,8m,12ar)-8-(4-chloro-2-fluorophenyl)-6,12-dioxo-3,4,6,11,12,12a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-2(1h)-carboxylate
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]2CC=C[C@H](C1)C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	Y8V	(1s,2s)-2-((s)-2-(((((1r,3s,5s)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CCC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO	Y8W	3,5-dideoxy-5-propanamido-d-glycero-d-galacto-non-2-ulosonic acid
Cc1cccc(c1)[C@@H]2NC(=O)c3c(Cl)cccc3N2	Y8X	(2s)-5-chloro-2-(3-methylphenyl)-2,3-dihydroquinazolin-4(1h)-one
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]2CCC[C@@H](C2)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	Y8Y	(1r,2s)-2-((s)-2-(((((1r,3r,5s)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CNC(=O)CN1CCN([C@@H](Cc2ccccc2)C1=O)C(=O)[C@H]3CC[C@H](C3)NC(=O)c4ccc(Cl)c(c4)C(F)(F)F	Y8Z	n-[(1r,3r)-3-{(2s)-2-benzyl-4-[2-(methylamino)-2-oxoethyl]-3-oxopiperazine-1-carbonyl}cyclopentyl]-4-chloro-3-(trifluoromethyl)benzamide
Fc1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)C4CC4	Y90	6-{4-[(4-cyclopropyl-2-fluorophenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]2CCC[C@@H](C2)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	Y91	(1s,2s)-2-((s)-2-(((((1r,3r,5s)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Fc1cc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)ccc1C4CC4	Y92	1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropyl-3-fluorophenyl)ethan-1-one
C[C@@H]1CN(CCN1C(=O)Cc2ccc(cc2)C3CC3)c4ccc(Cl)nn4	Y93	1-[(2r)-4-(6-chloropyridazin-3-yl)-2-methylpiperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one
C[C@@H](NC(=O)c1cc(NC(=O)NCC=C)ccc1C)c2cccc3ccccc23	Y94	2-methyl-n-[(1r)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}benzamide
C[C@@H](NC(=O)c1cc(NC(=O)NC(N)=O)ccc1C)c2cccc3ccccc23	Y95	5-[(carbamoylcarbamoyl)amino]-2-methyl-n-[(1r)-1-(naphthalen-1-yl)ethyl]benzamide
C[C@@H](NC(=O)c1cc(ccc1C)\C=N\O)c2cccc3ccccc23	Y96	5-[(e)-(hydroxyimino)methyl]-2-methyl-n-[(1r)-1-(naphthalen-1-yl)ethyl]benzamide
C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[C@@H]5CCOC5)cc4	Y97	5-(azetidin-3-ylamino)-2-methyl-~{n}-[(1~{r})-1-[3-[5-[[[(3~{r})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	Y98	5-amino-3,5-dideoxy-d-glycero-alpha-d-galacto-non-2-ulopyranosonic acid
C[C@@H](c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1)C(F)(F)F	Y99	6-[4-({4-[(2s)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile
Cc1ccc(COc2cccc(CNc3[nH]nnn3)c2)cc1	Y9A	~{n}-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1~{h}-1,2,3,4-tetrazol-5-amine
Oc1nsnc1C(=O)Nc2c(F)c(F)c(c(F)c2F)c3ccccc3	Y9B	4-oxidanyl-~{n}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,5-thiadiazole-3-carboxamide
FC(F)(F)Oc1ccc(/C=C/C(=O)N2C[C@H]3[C@@H](C2)[C@@H]4CN(C[C@H]34)C(=O)c5ccc6[nH]nnc6c5)cc1	Y9C	(2e)-1-[(3ar,3bs,6ar,6bs)-5-(1h-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1h)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CCOc1c2nc(OC3CCN(C)CC3)nc(N4CCC5(CC4)CN(C5)C(=O)CC)c2cc(C=C)c1c6c(C)ccc7[nH]ncc67	Y9D	1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{h}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
OC(=O)C(=O)CCc1ccccc1	Y9E	2-oxo-4-phenylbutanoic acid
Cc1cc(OCC2=NNC(=O)CC2)c(cc1C#N)C(C)(C)C	Y9F	5-tert-butyl-2-methyl-4-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)methoxy]benzonitrile
OC(=O)C1=CNc2c(NCC[S](F)(=O)=O)cccc2C1=O	Y9G	8-{[2-(fluorosulfonyl)ethyl]amino}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
FCCC1CCN(CC1)c2ccn3c(n2)nc4ccccc34	Y9H	(5s)-2-[4-(2-fluoroethyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole
Cc1cnc(nc1)N2Cc3cnc(N[C@@H]4Cc5ccc(Cl)cc5C4)nc3C2	Y9I	n-[(2s)-5-chloro-2,3-dihydro-1h-inden-2-yl]-6-(5-methylpyrimidin-2-yl)-6,7-dihydro-5h-pyrrolo[3,4-d]pyrimidin-2-amine
CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@@H]2Cc3c(C[C@H]12)cccc3OCC(O)=O	Y9J	treprostinil
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C@]67[C@@H](C[C@@H](O)N7c2cc1C)c8ccc(cc8)c9cccc(c9)c%10ccccc%10	Y9K	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2r,3s,4s)-2,3,4-trihydroxy-5-[(1r,3s,3as,13r)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-([1~1~,2~1~:2~3~,3~1~-terphenyl]-1~4~-yl)-2,3,5,6-tetrahydro-1h-benzo[g]pyrrolo[2,1-e]pteridin-8(4h)-yl]pentyl dihydrogen diphosphate (non-preferred name)
FC(F)(F)Oc1ccc(COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5NC(=O)Oc5n4)cc1	Y9L	[4-(trifluoromethoxy)phenyl]methyl (3ar,6as)-5-(2-oxo-1,2-dihydro[1,3]oxazolo[5,4-b]pyridine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1h)-carboxylate
COCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](F)CC(C)(C)C)C(C)(C)O)[C@@H](C)c1ccccc1)C(=O)N(C)Cc2ccccc2	Y9M	n-[(2s)-2-fluoro-4,4-dimethylpentanoyl]-3-hydroxy-l-valyl-(betas)-beta-methyl-l-phenylalanyl-d-alanyl-n-benzyl-n,o-dimethyl-l-homoserinamide
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3	Y9N	n-{(2s,3r)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]butan-2-yl}-4-methyl-3-{[(4m)-4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide
CN1C(=O)NN=C1COc2cc(C)c(Cl)cc2c3cccc(c3)C(=O)N4CCOCC4	Y9O	5-({[(1m)-5-chloro-4-methyl-3'-(morpholine-4-carbonyl)[1,1'-biphenyl]-2-yl]oxy}methyl)-4-methyl-2,4-dihydro-3h-1,2,4-triazol-3-one
CN1N=CC(=C(Cl)C1=O)N[C@@H]2CCNC2	Y9P	4-chloranyl-2-methyl-5-[[(3~{r})-pyrrolidin-3-yl]amino]pyridazin-3-one
CC(C)N(CCCCOCC(O)=O)c1cnc(c2ccccc2)c(n1)c3ccccc3	Y9Q	2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-yl-amino]butoxy]ethanoic acid
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)[S](=O)(=O)c5ccc(N)cc5	Y9R	n-{(2s,3r)-4-[(4-aminobenzene-1-sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-4-methyl-3-{[(4p)-4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide
N[S](=O)(=O)c1ccc(cn1)C(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)OCc4ccc(OC(F)(F)F)cc4	Y9S	[4-(trifluoromethoxy)phenyl]methyl (3ar,6as)-5-(6-sulfamoylpyridine-3-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1h)-carboxylate
CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(n3)C(F)(F)F)c(cc2n1)C(C)(C)O	Y9T	n-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2h-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
Cc1noc(n1)c2cnc(N[C@@H]3Cc4ccc(Cl)cc4C3)nc2	Y9V	n-[(2s)-5-chloro-2,3-dihydro-1h-inden-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine
CNc1ccc(cn1)C#C/C=C/c2sc3cc(O)ccc3n2	Y9W	2-[(~{e})-4-[6-(methylamino)pyridin-3-yl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol
CCCOc1c(CCC)cc(cc1NC(=O)Nc2ccc(C)cc2)c3ccccc3c4[nH]nnn4	Y9X	n-(4-methylphenyl)-n'-[(1p,2'p)-4-propoxy-5-propyl-2'-(1h-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]urea
OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O	Y9Y	paranitrophenyl-alpha-l-galactopyranoside
CC(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N	Y9Z	5'-o-[(s)-{[(s)-[2-(acetylamino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
O=C\1N=C(SC\1=C\c2ccc(Oc3ccccc3)cc2)N4CCCC4	YA0	(5z)-5-[(4-phenoxyphenyl)methylidene]-2-(pyrrolidin-1-yl)-1,3-thiazol-4(5h)-one
CCCC[C@H](CCC(C)(C)O)[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3	YA1	(1r,3r,7e,17beta)-17-[(2r,3r)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
CCCC[C@H](CC(O)(CC)CC)[C@@H](C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3	YA2	(1r,3r,7e,17beta)-17-[(2r,3r)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCc4cn(CCCCNC(=O)CNc5cccc6C(=O)N(C7CCC(=O)NC7=O)C(=O)c56)nn4)N=C(c8ccc(Cl)cc8)c2c1C	YA3	2-((s)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-n-((1-(4-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamido)butyl)-1h-1,2,3-triazol-4-yl)methyl)acetamide
O[C@H]1CO[C@H](CO[P](O)(S)=O)[C@H]1O	YA4	[(2~{r},3~{s},4~{s})-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphinic acid
OC(=O)C1=CNc2c(cccc2c3ccccc3O[S](F)(=O)=O)C1=O	YA5	(8m)-8-{2-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CSc1[nH]c(c2cccc(CN3C(=O)c4ccccc4Nc5ccc(F)cc35)c2)c(n1)c6ccnc(NC(C)=O)c6	YA6	n-{(4p)-4-[(4p)-5-{3-[(8-fluoro-11-oxo-5,11-dihydro-10h-dibenzo[b,e][1,4]diazepin-10-yl)methyl]phenyl}-2-(methylsulfanyl)-1h-imidazol-4-yl]pyridin-2-yl}acetamide
COc1ncc(cc1N[S](C)(=O)=O)c2cc(cc3C(=O)NCc23)c4ccnc(c4)N5C[C@@H](C)O[C@@H](C)C5	YA7	n-(5-(6-(2-((2s,6r)-2,6-dimethylmorpholino)pyridin-4-yl)-1-oxoisoindolin-4-yl)-2-methoxypyridin-3-yl)methanesulfonamide
Brc1ccc2cc(ccc2c1)C(=O)N3C[C@H]4[C@@H](C3)[C@@H]5CN(C[C@H]45)C(=O)c6ccc7[nH]nnc7c6	YA8	[(3ar,3br,6as,6bs)-5-(1h-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1h)-yl](6-bromonaphthalen-2-yl)methanone
Nc1c(cc(c2ccccc12)[S](O)(=O)=O)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)[S](O)(=O)=O	YA9	4-azanyl-3-[(~{e})-[4-[4-[(~{e})-(1-azanyl-4-sulfo-naphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CSc1[nH]c(c2cccc(NC(=O)c3cccc4Nc5ccccc5C(=O)Nc34)c2)c(n1)c6ccnc(NC(C)=O)c6	YAA	n-{(3p)-3-[(4p)-4-(2-acetamidopyridin-4-yl)-2-(methylsulfanyl)-1h-imidazol-5-yl]phenyl}-11-oxo-10,11-dihydro-5h-dibenzo[b,e][1,4]diazepine-9-carboxamide
Cc1cc(NC[C@@H]2CCCO2)n3ncc(c4ccc(Cl)cc4)c3n1	YAB	(8r)-3-(4-chlorophenyl)-5-methyl-n-{[(2s)-oxolan-2-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
OC(=O)CC\C=C/C(=O)c1ccccc1	YAC	(4z)-6-oxo-6-phenylhex-4-enoic acid
OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)OCc3ccccc3)C(=O)NCCc4ccncc4	YAD	(phenylmethyl) (2~{s})-2-[5-oxidanyl-6-oxidanylidene-4-(2-pyridin-4-ylethylcarbamoyl)-1~{h}-pyrimidin-2-yl]pyrrolidine-1-carboxylate
CCSCC[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O	YAE	(e)-s-ethyl-n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-l-homocysteine
CN(C)C(=O)c1cccc(c1)[C@@H]2C[C@@H](O)N3c4cc(C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)C8=NC(=O)NC(=O)[C@@]238	YAF	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2r,3s,4s)-5-[(1r,3s,3as,13r)-3-[3-(dimethylcarbamoyl)phenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1h-benzo[g]pyrrolo[2,1-e]pteridin-8(4h)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
COc1cccc(c1)c2sc(CN3CCC(O)(CO)CC3)cn2	YAG	4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-ol
Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCN(CC3)C(=O)c4ccc(cc4)[S](N)(=O)=O)C(F)(F)F)n1	YAI	4-[4-(3-{2-[(5-methyl-2h-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazine-1-carbonyl]benzene-1-sulfonamide
CN1C[C@@H](C[C@H]1CO)NC(=O)Cc2ccc3OCC(=O)Nc3c2	YAJ	~{n}-[(3~{r},5~{s})-5-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]-2-(3-oxidanylidene-4~{h}-1,4-benzoxazin-6-yl)ethanamide
C[S](=O)(=O)Nc1ccc2N=C(N[S](=O)(=O)c2c1)C3=C(O)[C@@H]4CCC[C@@H]4N(Cc5ccc(F)cc5)C3=O	YAK	n-{3-[(4ar,7as)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1h-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2h-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
Cc1ccc(NC(=O)C[C@H](CCC(O)=O)c2noc([C@@H]3C[C@H](C3)CC(C)(C)C)c2C4CC4)c(Cl)c1	YAL	(4~{s})-6-[(2-chloranyl-4-methyl-phenyl)amino]-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxidanylidene-hexanoic acid
CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O	YAM	n-methyl-n-{3-[({2-[(2-oxo-2,3-dihydro-1h-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide
Clc1ccccc1Cl	YAN	1,2-dichlorobenzene
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C@]67[C@@H](C[C@@H](O)N7c2cc1C)c8cccc(NC(=O)c9ccccc9)c8	YAO	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2r,3s,4s)-5-[(1r,3s,3as,13r)-3-(3-benzamidophenyl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1h-benzo[g]pyrrolo[2,1-e]pteridin-8(4h)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
N[C@@H](Cc1ccc(O)cc1)C(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	YAP	5'-o-[(r)-{[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}(hydroxy)phosphoryl]adenosine
CCCCCN1C(=CC(=O)n2cc(nc12)c3ccc(Cl)cc3)C	YAQ	(4s)-2-(4-chlorophenyl)-7-methyl-8-pentylimidazo[1,2-a]pyrimidin-5(8h)-one
CCSCCC(=N\C=C1/C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O	YAR	(2e)-4-(ethylsulfanyl)-2-{[(z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1h)-ylidene}methyl]imino}butanoic acid
CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@@H]1O[C@H]([C@@H](O)[C@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	YAS	~{s}-[2-[3-[[(2~{r})-4-[[[(2~{s},3~{r},4~{s},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] butanethioate
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45	YAT	emetine
OC[C@H]1CN(C[C@@H]1c2ccc(Cl)c(NC(=O)Cc3ccc(F)cc3)c2)C(=O)C[C@H](O)Cc4ccc(Cl)cc4	YAU	n-{2-chloro-5-[(3s,4r)-1-[(3r)-4-(4-chlorophenyl)-3-hydroxybutanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]phenyl}-2-(4-fluorophenyl)acetamide
Cc1ccc2oc(C#Cc3cccc(c3)C(=O)NCCOCCOCCNC(=O)c4cccc(c4)C#Cc5oc6ccc(C)cc6c5CC(O)=O)c(CC(O)=O)c2c1	YAV	2-[2-[2-[3-[2-[2-[2-[[3-[2-[3-(2-hydroxy-2-oxoethyl)-5-methyl-1-benzofuran-2-yl]ethynyl]phenyl]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]ethynyl]-5-methyl-1-benzofuran-3-yl]ethanoic acid
Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCN(CC3)c4ccc(cc4F)[S](N)(=O)=O)C(F)(F)F)n1	YAW	3-fluoro-4-[4-(3-{2-[(5-methyl-2h-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazin-1-yl]benzene-1-sulfonamide
Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCOCCOc4ccc5nc([nH]c5c4)[C@@H]6CC[C@@H](CC6)NC(=O)CNCc7[nH]c8ccccc8c7)N=C(c9ccc(Cl)cc9)c2c1C	YAX	2-[(9~{s})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{n}-[2-[2-[[2-[4-[2-(1~{h}-indol-2-ylmethylamino)ethanoylamino]cyclohexyl]-3~{h}-benzimidazol-5-yl]oxy]ethoxy]ethyl]ethanamide
OC(=O)\C=C\c1ccc(O)c(Cl)c1	YAZ	(2e)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoic acid
[Yb+3]	YB	ytterbium (iii) ion
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CSCCNC(=N)NCC2CCCCC2)n3cnc4c(NCCCc5ccccc5)ncnc34	YB0	5'-s-{2-[n'-(cyclohexylmethyl)carbamimidamido]ethyl}-n-(3-phenylpropyl)-5'-thioadenosine
O=C(CCc1[nH]nnc1)N2C[C@H]3CN(C[C@@H]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6	YB1	1-[(3ar,6as)-5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}hexahydropyrrolo[3,4-c]pyrrol-2(1h)-yl]-3-(1h-1,2,3-triazol-5-yl)propan-1-one
[Yb++]	YB2	ytterbium (ii) ion
CN1CCN(CC1)c2ccc3nc(ncc3c2)c4cn5cc(C)nc5c(F)c4	YB3	2-(8-fluoranyl-2-methyl-imidazo[1,2-a]pyridin-6-yl)-6-(4-methylpiperazin-1-yl)quinazoline
CCC(=O)Nc1cc(ccc1Nc2ncc3CCc4n(ccc4C(=O)Nc5c(CC)cccc5CC)c3n2)N6CCN(C)CC6	YB4	~{n}-(2,6-diethylphenyl)-2-[[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CSCCCNC(=N)NCC2CCCCC2)n3cnc4c(NCCCc5ccccc5)ncnc34	YB5	5'-s-{3-[n'-(cyclohexylmethyl)carbamimidamido]propyl}-n-(3-phenylpropyl)-5'-thioadenosine
CC(=O)Nc1ccc(cn1)C#Cc2ccc(F)cc2	YB6	n-{5-[(4-fluorophenyl)ethynyl]pyridin-2-yl}acetamide
Cc1cc([nH]c1C(=O)N[C@@H](CN)c2sc(CO)cn2)c3ccc(cn3)C(F)(F)F	YB7	~{n}-[(1~{s})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)pyridin-2-yl]-1~{h}-pyrrole-2-carboxamide
NC(=O)NCC[C@H](O)[C@@H](O)CO[P](O)(O)=O	YB9	1-carbamamido-1,2-dideoxy-5-o-phosphono-l-threo-pentitol
NC[C@H](NC(=O)c1[nH]c(cc1)c2ccc(c(F)c2)C(F)(F)F)c3scc(CO)n3	YBA	~{n}-[(1~{s})-2-azanyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoranyl-4-(trifluoromethyl)phenyl]-1~{h}-pyrrole-2-carboxamide
NC(=O)c1ccc(N2CCCC2)c(/C=C/c3ccc(OC(F)(F)F)cc3)c1	YBB	4-(pyrrolidin-1-yl)-3-{(e)-2-[4-(trifluoromethoxy)phenyl]ethenyl}benzamide
OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4csc(O)n4	YBC	(2~{r},3~{r},4~{s},5~{r},6~{r})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(2-oxidanyl-1,3-thiazol-4-yl)-1,2,3-triazol-1-yl]oxane-3,5-diol
NC[C@@H](NC(=O)c1[nH]c(cc1)c2ccc(Cl)c(F)c2)c3sc(CO)cn3	YBD	~{n}-[(1~{r})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloranyl-3-fluoranyl-phenyl)-1~{h}-pyrrole-2-carboxamide
Cc1onc(C)c1c2ccc3n([C@H]4CC[C@H](CC4)NC(=O)OC(C)(C)C)c(nc3c2)[C@@H]5CCCC(=O)N5	YBE	tert-butyl [(1r,4s)-4-{(5m)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2s)-6-oxopiperidin-2-yl]-1h-benzimidazol-1-yl}cyclohexyl]carbamate
[O-][N+](=O)c1cc(ccc1c2cn(Cc3ccccc3)c4ncccc24)C(=O)Nc5ccccc5	YBF	(4m)-4-(1-benzyl-1h-pyrrolo[2,3-b]pyridin-3-yl)-3-nitro-n-phenylbenzamide
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C/CCCCCCCC	YBG	1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoinositol
OC(=O)C[C@H](NC(=O)[C@@H](CCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1)c4sccc4)C=O	YBH	4-oxo-3-{6-[4-(quinoxalin-2-yloxy)-benzoylamino]-2-thiophen-2-yl-hexanoylamino}-butyric acid
Cc1sc2n3c(C)nnc3[C@H](CC(=O)N4CCN(CCCOc5ccc6nc([nH]c6c5)[C@H]7CC[C@H](CC7)NC(=O)CNCc8[nH]c9ccccc9c8)CC4)N=C(c%10ccc(Cl)cc%10)c2c1C	YBI	~{n}-[4-[6-[3-[4-[2-[(9~{s})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoyl]piperazin-1-yl]propoxy]-1~{h}-benzimidazol-2-yl]cyclohexyl]-2-(1~{h}-indol-2-ylmethylamino)ethanamide
CO[C@@H]1[C@@H](N)C[C@H](O)O[C@H]1C	YBJ	(2~{s},4~{s},5~{r},6~{s})-4-azanyl-5-methoxy-6-methyl-oxan-2-ol
COc1cc(cc2cc(C)nnc12)C(=O)NC[C@](O)(c3cc(c(F)c(n3)c4ccc(F)cc4)C(C)(C)O)C(F)(F)F	YBK	8-methoxy-3-methyl-n-{(2s)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide
CC[C@@H](C)OC(=C\c1ccc(Cl)cc1Cl)/c2cccnc2	YBL	3-[(z)-1-{[(2s)-butan-2-yl]oxy}-2-(2,4-dichlorophenyl)ethenyl]pyridine
Nc1nc(O)c2[nH]cc(CN[C@H](CO)CC[P](O)(O)=O)c2n1	YBM	[(3s)-3-{[(2-amino-4-hydroxy-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}-4-hydroxybutyl]phosphonic acid
COc1cccc(COC(=O)c2sc3ccccc3c2OC4CCNCC4)c1	YBN	3-methoxybenzyl 3-(piperidin-4-yloxy)-1-benzothiophene-2-carboxylate
N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc(F)cc4)c5scc(n5)C(O)=O)cc1F	YBO	(2p)-2-{5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1h-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
CCC(=O)Nc1ccc2cccc(Cl)c2n1	YBP	~{n}-(8-chloranylquinolin-2-yl)propanamide
CN[C@H](CCC(O)=O)C(O)=O	YBR	n-methyl-d-glutamic acid
OC1(CCN(CC1)C(=O)c2cccnc2c3ccncc3)Cc4ccccc4	YBS	[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone
[Y].OCCN(CCO)C(CO)(CO)CO	YBT	bis-(2-hydroxyethyl)amino-tris(hydroxymethyl)methane yttrium
N=Cc1oc(nn1)c2ccccc2	YBU	(5-phenyl-1,3,4-oxadiazol-2-yl)methanimine
CN1N=CC(=C(Cl)C1=O)NC2CNC2	YBV	5-(azetidin-3-ylamino)-4-chloranyl-2-methyl-pyridazin-3-one
CCSCC(O)=O	YBX	(ethylsulfanyl)acetic acid
OC(=O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O)C(O)=O	YBY	n-{[(1s)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]carbamoyl}-l-glutamic acid
N=Cc1sc(nn1)c2ccccc2	YBZ	(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine
COC(=O)[C@H](CO)NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1)C	YC0	methyl (2~{s})-2-[[(2~{r},4~{a}~{s},6~{a}~{r},6~{a}~{s},14~{a}~{s},14~{b}~{r})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]-3-oxidanyl-propanoate
OCc1oc(cc1)c2nn(Cc3ccccc3)c4ccccc24	YC1	[5-[1-(phenylmethyl)indazol-3-yl]furan-2-yl]methanol
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O	YC2	n-{[(1s)-1-carboxy-5-{[(4-iodophenyl)carbonyl]amino}pentyl]carbamoyl}-l-glutamic acid
N[C@@H](Cc1cccc(c1)c2ccccc2CS)C(O)=O	YC3	3-[2-(sulfanylmethyl)phenyl]-l-phenylalanine
CN1N=CC(=C(Cl)C1=O)N[C@H]2CCNC2	YC4	4-chloranyl-2-methyl-5-[[(3~{s})-pyrrolidin-3-yl]amino]pyridazin-3-one
Nc1ccc(S)cc1F	YC5	4-azanyl-3-fluoranyl-benzenethiol
OC[C@H]1O[C@@H](C[C@@H]1O)N2C=C(C=O)C(=O)NC2=O	YC6	1-(2-deoxy-alpha-d-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1h,3h)-dione
OC(=O)c1ccncc1NC(=O)CCCc2ccccc2	YC8	3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid
OC[C@@H](CC[P](O)(O)=O)NCc1c[nH]c2C(=O)NC=Nc12	YC9	[(3r)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid
CN(C)CCCNc1nc(NCC2CCNCC2)c3cc(ccc3n1)c4ccccc4	YCB	~{n}2-[3-(dimethylamino)propyl]-6-phenyl-~{n}4-(piperidin-4-ylmethyl)quinazoline-2,4-diamine
COC(=O)C1(COC1)NC(=O)N[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=CC=C6C(=C(O)C(=O)C=C6[C@]5(C)CC[C@@]4(C)[C@@H]3C2)C	YCC	methyl 3-[[(2~{r},4~{a}~{s},6~{a}~{r},6~{a}~{s},14~{a}~{s},14~{b}~{r})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]oxetane-3-carboxylate
Cc1ncc(CO[P](O)(O)=O)c(CNc2cc(ccc2CF)C(O)=O)c1O	YCD	(4~{r})-4-(fluoranylmethyl)-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid
O[C@H](CNCc1c[nH]c2C(=O)NC=Nc12)C[P](O)(O)=O	YCE	[(2r)-2-hydroxy-3-{[(4-oxo-4,5-dihydro-3h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}propyl]phosphonic acid
CC(=N/N/C(N)=N/O)\c1ccc(NC(=O)Nc2ccc(cc2)C(/C)=N/NC(=N)NO)cc1	YCF	(2e)-n-hydroxy-2-[1-(4-{[(4-{(1e)-1-[2-(n'-hydroxycarbamimidoyl)hydrazinylidene]ethyl}phenyl)carbamoyl]amino}phenyl)ethylidene]hydrazinecarboximidamide
Cc1ccccc1C2=NN(C(=O)c3ccncc3)C(C)(C)C2	YCG	[5,5-dimethyl-3-(2-methylphenyl)-4~{h}-pyrazol-1-yl]-pyridin-4-yl-methanone
OC[C@H]1COB(O)O1	YCH	[(4~{s})-2-oxidanyl-1,3,2-dioxaborolan-4-yl]methanol
OC(=O)C1=CNc2c(cccc2c3ccc(O[S](F)(=O)=O)cc3)C1=O	YCI	8-{4-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Cc1ccc(c2ccncc2)c(c1)C(=O)N3CCC(O)(CC3)Cc4ccccc4	YCJ	(5-methyl-2-pyridin-4-yl-phenyl)-[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]methanone
CC(C)C[C@H](N)C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	YCK	n-[2-({n-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-l-leucinamide
NC(=O)[C@H](CCCNC(=N)CCl)NC(=O)c1ccccc1C(O)=O	YCL	2-{[(2s)-1-amino-5-{[(1z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid
N[C@@H](CSCC(N)=O)C(O)=O	YCM	s-(2-amino-2-oxoethyl)-l-cysteine
C1CNCCNCCNCCN1	YCN	1,4,7,10-tetraazacyclododecane
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C3Oc4ccccc4N=C3NC2=O	YCO	3-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-1h-pyrimido[5,4-b][1,4]benzoxazin-2(3h)-one
OC(=O)[C@@H]1CCCCN1	YCP	(2s)-piperidine-2-carboxylic acid
CC(C)C(=C)C(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@H]([C@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C)C(O)=O	YCQ	1alpha,3beta-dihydroxy-14-methyl-23-oxo-5beta,14beta,17alpha-9,19-cycloergost-24(28)-ene-4alpha-carboxylic acid
Cn1nc(C)c(c1O)C(=O)c2ccc3N(C)C(=O)N(c4cncc(Cl)c4)C(=O)c3c2C	YCR	3-(5-chloranylpyridin-3-yl)-6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-quinazoline-2,4-dione
C[C@@H](Oc1ccc(Br)cc1)C(N)=O	YCS	(2~{r})-2-(4-bromanylphenoxy)propanamide
CC(C)C[C@H](N)C(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O	YCT	2-({n-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl l-leucinate
CNC(=O)Nc1cc(OC)cc(NC(=O)N[S](=O)(=O)c2sc(CCOC)c(C)c2)n1	YCU	1-[5-(2-methoxyethyl)-4-methyl-thiophen-2-yl]sulfonyl-3-[4-methoxy-6-(methylcarbamoylamino)pyridin-2-yl]urea
COc1cc(cc(C=O)c1OCC(=O)N(C)C)c2cccc3[nH]ncc23	YCV	2-[4-(1~{h}-indazol-4-yl)-2-methanoyl-6-methoxy-phenoxy]-~{n},~{n}-dimethyl-ethanamide
O=C(N1C[C@@H]2[C@H](C1)[C@H]3CN(C[C@@H]23)C(=O)c4cc(OCC5CC5)c6ccccc6c4)c7ccc8[nH]nnc8c7	YCW	[(3ar,3br,6as,6bs)-5-(1h-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1h)-yl][4-(cyclopropylmethoxy)naphthalen-2-yl]methanone
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)[C@@H](O)[C@H]2O	YCX	[[(2~{r},3~{s},4~{r},5~{r})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{r},4~{r},5~{s})-2,3,4,5,6-pentakis(oxidanyl)hexyl] hydrogen phosphate
COc1ccc(cc1)[S](=O)(=O)Nc2ccccc2	YCY	4-methoxy-~{n}-phenyl-benzenesulfonamide
CCCSc1nnc2n1c(ccc2C(=O)Nc3nnnn3C)C(F)(F)F	YCZ	~{n}-(1-methyl-1,2,3,4-tetrazol-5-yl)-3-propylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
FC(F)(F)Oc1ccc(/C=C/C(=O)N2CC[C@H]3CN(C[C@H]3CC2)C(=O)N4CCc5[nH]ncc5C4)cc1	YD0	(2e)-1-[(3ar,8as)-2-(1,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridine-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1h)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
Clc1ccc(cc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3	YD1	6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{h}-pyrimidine-2,4-dione
CN1C(=O)N(C(=O)c2cc(C)c(cc12)C(=O)C3=C(O)CCCC3=O)c4ccc(F)cc4	YD2	3-(4-fluorophenyl)-1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
Cc1cncc(c1)c2ccc(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25)C	YD3	8-[[(3r,4r)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1h-quinolin-2-one
Cc1cncc(c1)c2cnc(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25)C	YD4	4-({[(3r,4r)-4-{[3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl]amino}piperidin-3-yl]oxy}methyl)-1lambda~6~-thiane-1,1-dione
C[C@H](NCCC(O)=O)C(O)=O	YD5	n-(2-carboxyethyl)-l-alanine
Brc1ccc(cc1)\C=C2/c3ccccc3CN4c5ccccc5C(=O)N=C24	YD6	(7e,13s)-7-[(4-bromophenyl)methylidene]-7,12-dihydro-5h-isoquinolino[2,3-a]quinazolin-5-one
CC(C)OC1CN(C1)C(=O)N[C@@H]2CCCCc3cc(ccc23)c4ccnc(Nc5cnn(C)c5)n4	YD7	~{n}-[(5~{r})-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5~{h}-benzo[7]annulen-5-yl]-3-propan-2-yloxy-azetidine-1-carboxamide
CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4[nH]c(C)c(C(C)=O)c4C	YD8	1-[2,4-dimethyl-5-[5-(4-methylpiperazin-1-yl)-1h-benzimidazol-2-yl]-1h-pyrrol-3-yl]ethanone
C[C@@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(Cc4oncc4)C1=O	YD9	(7s)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-[(1,2-oxazol-5-yl)methyl]-8-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5h)-one
Cn1cc(Nc2nccc(n2)c3ccc4[C@@H](CCN(Cc4c3)C5COC5)NC(=O)c6cn(nn6)C(C)(C)C)cn1	YDA	1-~{tert}-butyl-~{n}-[(5~{r})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide
Nc1sc(SCC(=O)N[C@@H](Cn2cc(nn2)C(O)=O)B(O)O)nn1	YDB	1-[(2r)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1h-1,2,3-triazole-4-carboxylic acid
CCCCCCCCCCCCCCO[C@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]1O	YDD	[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2r,3s,4r,5s)-3,4-bis(oxidanyl)-5-tetradecoxy-oxolan-2-yl]methyl hydrogen phosphate
CC(C)Oc1cc(nc2cc(ccc12)C(F)(F)F)C(=O)N3C[C@@H]4[C@H]5CN(C[C@H]5[C@@H]4C3)C(=O)c6ccc7[nH]nnc7c6	YDE	[(3ar,3br,6as,6bs)-5-(1h-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1h)-yl]{4-[(propan-2-yl)oxy]-7-(trifluoromethyl)quinolin-2-yl}methanone
CN1C(=O)CN(CCF)C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O	YDF	4-(2-fluoranylethyl)-1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3~{h}-1,4-benzodiazepine-2,5-dione
CN(C)C(=O)Cn1cccn1	YDG	n,n-dimethyl-2-(1h-pyrazol-1-yl)acetamide
Cc1nonc1CNC(=O)C2CCN(CC2)c3cccc4C(=O)N(CC5CCCCC5)C(=O)c34	YDH	1-[2-(cyclohexylmethyl)-1,3-dioxo-2,3-dihydro-1h-isoindol-4-yl]-n-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-4-carboxamide
CN(C)CCOc1ccc(cc1)c2sc(NC(N)=O)c(c2)C(N)=O	YDI	5-[4-(2-dimethylaminoethyloxy)phenyl]-2-ureido-thiophene-3-carboxamide
NC(=O)Nc1cc(sc1C(=O)N[C@H]2CCCNC2)c3cccc(F)c3	YDJ	5-(3-fluorophenyl)-n-[(3s)-3-piperidyl]-3-ureido-thiophene-2-carboxamide
NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccccc3	YDK	2-(carbamoylamino)-5-phenyl-n-[(3s)-piperidin-3-yl]thiophene-3-carboxamide
COC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N)C(F)(F)F)C(C)(C)C	YDL	n-(methoxycarbonyl)-3-methyl-l-valyl-(4r)-n-{(1z,2s)-1-imino-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-l-prolinamide
CCC(=O)c1ccc2cc(ccc2c1)N(C)C	YDM	1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one
FC(F)(F)Oc1ccc(CCC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1	YDN	1-[(3ar,6as)-5-(1h-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1h)-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CCN[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	YDO	5'-deoxy-5'-(ethylsulfamamido)adenosine
CC(C)=CCN([C@H]1CNC[C@@H]1N(CC=C(C)C)[S](=O)(=O)c2ccc(cc2)C(N)=O)[S](=O)(=O)c3ccc(cc3)C(N)=O	YDP	(3s,4s),-3,4-bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine
CN(C)c1ccc2cc(ccc2c1)C(=O)CBr	YDQ	2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one
OC[C@H]1O[C@H](SC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	YDR	6-s-alpha-d-mannopyranosyl-6-thio-alpha-d-mannopyranose
CN1C(=O)NN=C1COc2ccc(cc2NC(=O)C(C)(C)C)C#N	YDS	n-{5-cyano-2-[(4-methyl-5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)methoxy]phenyl}-2,2-dimethylpropanamide
Cn1c(C)c(cc1C(=O)NCc2c(F)ccc3occc23)[S](=O)(=O)N4CCc5[nH]ncc5C4	YDT	n-[(5-fluoranyl-1-benzofuran-4-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
Cc1noc(NC(=O)CC2CCCC2)n1	YDU	2-cyclopentyl-n-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
FC(F)(F)COc1ncc(cc1C2CC2)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6[nH]nnc6c5	YDV	[(3ar,6as)-5-(1h-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1h)-yl][5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanone
CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F)c1	YDW	~{n}-methyl-3-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{h}-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide
Cn1ccc(NC(=O)Cn2cccn2)n1	YDX	n-(1-methyl-1h-pyrazol-3-yl)-2-(1h-pyrazol-1-yl)acetamide
C[C@@](O)(C[S](C)(=O)=O)C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc3nc(ccc23)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4	YDY	(2s)-n-[(6as,7r,9as)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5h-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P@](S)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)O[C@H]1n5c[n+](C)c6c(O)nc(N)nc56	YDZ	[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{r},3~{r},4~{r},5~{r})-5-(2-azanyl-7-methyl-6-oxidanyl-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate
N[S](=O)(=O)c1ccc(c(F)c1)C(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6	YE0	4-[(3ar,6as)-5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}hexahydropyrrolo[3,4-c]pyrrole-2(1h)-carbonyl]-3-fluorobenzene-1-sulfonamide
CC(C)(CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)Cc4cc(O)cc(O)c4	YE1	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3r)-4-({3-[(2-{[(3,5-dihydroxyphenyl)acetyl]amino}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS\C(O)=C\c4cc(O)cc(O)c4	YE2	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{r})-4-[[3-[2-[(~{e})-2-[3,5-bis(oxidanyl)phenyl]-1-oxidanyl-ethenyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
OC(=O)C1=CNc2c(cccc2c3ccccc3NCC[S](F)(=O)=O)C1=O	YE3	(8m)-8-(2-{[2-(fluorosulfonyl)ethyl]amino}phenyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CN1C=C(C(=O)NCc2ccc(Cl)cc2)C(=O)c3cc(CN4CCOCC4)ccc13	YE4	n-(4-chlorobenzyl)-1-methyl-6-(morpholinomethyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(C)=O	YE5	1-[4-ethoxy-3-[3-(2~{h}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone
NNC(=O)c1oc(cc1)c2ccccc2Cl	YE6	5-(2-chlorophenyl)furan-2-carbohydrazide
NNC(=O)c1cn2ccc3ccccc3c2n1	YE7	imidazo[2,1-a]isoquinoline-2-carbohydrazide
Oc1noc2CN(CCc12)C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7	YE9	[(3ar,8as)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepin-2(1h)-yl](3-hydroxy-4,7-dihydro[1,2]oxazolo[5,4-c]pyridin-6(5h)-yl)methanone
CNC(=O)c1cc(F)cc(CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F)c1	YEA	3-fluoranyl-~{n}-methyl-5-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{h}-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide
CN(C)[S](=O)(=O)N1CCOCC1	YEB	n,n-dimethylmorpholine-4-sulfonamide
CNC(=O)c1cnc(COc2cc(Cl)c(cc2C(C)(C)C)C#N)n1C	YEC	2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-n,1-dimethyl-1h-imidazole-5-carboxamide
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(O)(O)CC)NC(=O)[C@H]4CCCCN4C1=O	YED	(3s,6s,9s,15ar)-9-[(2s)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1h-indol-3-yl)methyl]octahydro-2h-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3h,12h)-tetrone
COc1cc(cc(F)c1C(N)=O)c2cncc(c2C)c3ccc(cc3)N4CCN(CC4)C(C)C	YEE	2-fluoranyl-6-methoxy-4-[4-methyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-3-yl]benzamide
COc1ccc(cc1)C2(CCOCC2)C(O)=O	YEF	4-(4-methoxyphenyl)oxane-4-carboxylic acid
OC1CCCC1	YEG	cyclopentanol
Clc1ccc2[nH]c3cc(ccc3c2c1)C(=O)N4C[C@H]5[C@@H](C4)[C@@H]6CN(C[C@H]56)C(=O)c7ccc8[nH]nnc8c7	YEH	[(3as,3bs,6as,6bs)-5-(1h-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1h)-yl](6-chloro-9h-carbazol-2-yl)methanone
CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O)c4conc4C)c1	YEI	~{n}-methyl-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxidanylidene-isoquinolin-2-yl]methyl]benzamide
CC1=Cc2ccnc(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O)(=O)CC4)c2NC1=O	YEJ	8-[[(3r,4r)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1h-1,7-naphthyridin-2-one
COC(=O)[C@@]1(C)CCCN1[S](C)(=O)=O	YEK	methyl 1-(methanesulfonyl)-2-methyl-d-prolinate
CN1CCn2c(COc3cc(Cl)c(cc3C(C)(C)C)C#N)ncc2C1=O	YEL	5-tert-butyl-2-chloro-4-{[(4s)-7-methyl-8-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methoxy}benzonitrile
CCCC[C@H](NC(=O)C1CN(C)C1)c2[nH]c(cn2)c3cc4ccccc4nc3OC	YEM	n-{(1s)-1-[5-(2-methoxyquinolin-3-yl)-1h-imidazol-2-yl]pentyl}-1-methylazetidine-3-carboxamide
CNC(=O)C[C@H](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O	YEN	n-{(2s)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-l-alpha-glutamyl-l-aspartamide
C[C@@H](N1CCC[C@@H](C1)c2ccc(O)cc2)c3ncccn3	YEQ	4-{(3r)-1-[(1r)-1-(pyrimidin-2-yl)ethyl]piperidin-3-yl}phenol
OC(=O)c1cccc(Nc2ncccn2)c1	YER	3-[(pyrimidin-2-yl)amino]benzoic acid
OCCC(CCO)C(CO)(CO)CO	YES	3-(2-hydroxyethyl)-2,2-bis(hydroxymethyl)pentane-1,5-diol
Cc1oc2ccc(cc2c1)N=C(NC#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O	YET	1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3s)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CC(C)c1cc(Cl)c(C)cc1C2=NNC(=O)N2C	YEU	(5m)-5-[4-chloro-5-methyl-2-(propan-2-yl)phenyl]-4-methyl-2,4-dihydro-3h-1,2,4-triazol-3-one
CCCC[C@H](NC(=O)[C@H](C)c1c(C)[nH]c2ccc(O)cc12)c3[nH]c(cn3)c4cc5ccccc5nc4OC	YEV	(2r)-2-(5-hydroxy-2-methyl-1h-indol-3-yl)-n-{(1s)-1-[5-(2-methoxyquinolin-3-yl)-1h-imidazol-2-yl]pentyl}propanamide
CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O)c4ccnn4C)c1	YEW	~{n}-methyl-3-[[6-(2-methylpyrazol-3-yl)-1-oxidanylidene-isoquinolin-2-yl]methyl]benzamide
CC1=CC2=NNC(=O)N2c3cc(ccc13)c4[nH]ccc4	YEX	5-methyl-8-(1h-pyrrol-2-yl)[1,2,4]triazolo[4,3-a]quinolin-1(2h)-one
C1COc2cc(ccc2O1)c3[nH]ccc3	YEY	2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1h-pyrrole
O=C1NN=Cc2c1oc3ccccc23	YEZ	[1]benzofuro[2,3-d]pyridazin-4(3h)-one
N[S](=O)(=O)c1ccc(cc1)C(=O)N2C[C@@H]3CN(C[C@@H]3C2)C(=O)OCc4cc(Cl)cc(Cl)c4	YF0	(3,5-dichlorophenyl)methyl (3as,6as)-5-(4-sulfamoylbenzoyl)hexahydropyrrolo[3,4-c]pyrrole-2(1h)-carboxylate
Cc1ncc(C)c(N)n1	YF1	2,5-dimethylpyrimidin-4-amine
CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)c5cn(C)c6C(=O)NC=Cc56	YF2	n-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1h-pyrrolo[2,3-c]pyridin-3-yl)-1h-indol-4-yl}ethanesulfonamide
C[C@@H](CS)NCc1cnc(C)nc1N	YF3	2-{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino}propane-1-thiol
CCN(C)Cc1cnc(C)nc1N	YF4	5-{[ethyl(methyl)amino]methyl}-2-methyl-5,6-dihydropyrimidin-4-amine
N[C@H](CCCNC(N)=N)[C@@H](O)C[C@H](O)[C@@H](O)C(O)=O	YF5	agmatinamic acid
CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC6CCNCC6	YF6	n-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1h-indol-4-yl)ethanesulfonamide
Cc1ccc(cc1Cl)c2sc3ncnc(N[C@H](Cc4cccc(F)c4)[P](O)(O)=O)c3c2	YF7	[(1s)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid
C[C@H](NC(=O)[C@@H]1C[C@@H]([O])CN1C(=O)[C@@H](NC(=O)CCCCCCC(=O)N2CCN(CC2)C[C@]3(C)CCC(=C(CN4CCN(CC4)c5ccc(cc5)C(=O)N[S](=O)(=O)c6ccc(N[C@H](CCN7CCOCC7)CSc8ccccc8)c(c6)[S](=O)(=O)C(F)(F)F)C3)c9ccc(Cl)cc9)C(C)(C)C)c%10ccc(cc%10)c%11scnc%11C	YF8	n-[8-(4-{[(1r,3r,4s)-4-(4-chlorophenyl)-1-methyl-3-{[4-(4-{[4-{[(2r)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-(trifluoromethanesulfonyl)benzene-1-sulfonyl]carbamoyl}phenyl)piperazin-1-yl]methyl}cyclohexyl]methyl}piperazin-1-yl)-8-oxooctanoyl]-3-methyl-l-valyl-(4r)-4-hydroxy-n-{(1s)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-l-prolinamide
Clc1cc2C[C@@H](Cc2c(c1)C#N)Nc3ncc4CN(Cc4n3)[S](=O)(=O)C5COC5	YF9	(2r)-6-chloro-2-{[6-(oxetane-3-sulfonyl)-6,7-dihydro-5h-pyrrolo[3,4-d]pyrimidin-2-yl]amino}-2,3-dihydro-1h-indene-4-carbonitrile
CN1CCC(CC1)c2ccc(cc2)c3ccc4N=CN([C@@H](C(=O)Nc5sccn5)c6ccccc6)C(=O)c4c3F	YFA	(2r)-2-{5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3(4h)-yl}-2-phenyl-n-(1,3-thiazol-2-yl)acetamide
COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1C/C=C(C)/CCC=C(C)C	YFB	amorfrutin b
Cc1ccc(cc1)C(=O)CN2C(=O)CSc3ccc(cc23)[C](O)=[C]4C(=O)C[CH2]CC4=O	YFC	2-[[4-[2-(4-methylphenyl)-2-oxidanylidene-ethyl]-3-oxidanylidene-1,4-benzothiazin-6-yl]-oxidanyl-methylidene]cyclohexane-1,3-dione
CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(O)=O	YFD	amorfrutin 2
COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1CC=C(C)C	YFE	amorfrutin 1
NC(=O)[C@H](CCCNC(=N)CF)NC(=O)c1ccccc1C(O)=O	YFF	2-{[(2s)-1-amino-5-{[(1z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid
O[C@@H]1CC[C@H](CC1)SCC2=Nc3cc(NC4CCCC4)cc(F)c3C(=O)N2	YFG	7-(cyclopentylamino)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3h)-one
C[C@H](NC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H](NC(=O)CN2CCN(CC2)CC(=O)N3CCN(CC3)C[C@]4(C)CCC(=C(CN5CCN(CC5)c6ccc(cc6)C(=O)N[S](=O)(=O)c7ccc(N[C@H](CCN8C[C@H]9C[C@@H]8CO9)CSc%10ccccc%10)c(c7)[S](=O)(=O)C(F)(F)F)C4)c%11ccc(Cl)cc%11)C(C)(C)C)c%12ccc(cc%12)c%13scnc%13C	YFH	n-({4-[2-(4-{[(4r)-4'-chloro-4-methyl-6-{[4-(4-{[4-{[(2r)-4-[(1r,4r)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(phenylsulfanyl)butan-2-yl]amino}-3-(trifluoromethanesulfonyl)benzene-1-sulfonyl]carbamoyl}phenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro[1,1'-biphenyl]-4-yl]methyl}piperazin-1-yl)-2-oxoethyl]piperazin-1-yl}acetyl)-3-methyl-l-valyl-(4s)-4-hydroxy-n-{(1s)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-l-prolinamide
C[S](=O)(=O)N1Cc2cnc(N[C@H]3Cc4cc(Cl)cc(C#N)c4C3)nc2C1	YFI	(2r)-6-chloro-2-{[6-(methanesulfonyl)-6,7-dihydro-5h-pyrrolo[3,4-d]pyrimidin-2-yl]amino}-2,3-dihydro-1h-indene-4-carbonitrile
O=C1NCCc2c1[nH]c3c2cccc3c4ccncc4	YFJ	8-pyridin-4-yl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=C	YFK	4-methoxy-n-[(2s)-4-methyl-1-oxo-1-({(2s)-1-[(3s)-2-oxopyrrolidin-3-yl]but-3-en-2-yl}amino)pentan-2-yl]-1h-indole-2-carboxamide
CC(C)c1ccc(Nc2ccc(CN(CCCCn3ccnc3)C(C)=O)cn2)cc1	YFL	n-[4-(1h-imidazol-1-yl)butyl]-n-({6-[4-(propan-2-yl)anilino]pyridin-3-yl}methyl)acetamide
CN1C(=O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3c(C)c(ccc13)[C](O)=[C]4C(=O)C[CH2]CC4=O	YFM	7-[[2,6-bis(oxidanylidene)cyclohexylidene]-oxidanyl-methyl]-1,6-dimethyl-4-[[4-(trifluoromethyloxy)phenyl]methyl]-3~{h}-1,4-benzodiazepine-2,5-dione
C[C@@]1(CC[S](=O)(=O)C1)NC(=O)C2CC2	YFN	n-[(3s)-3-methyl-1,1-dioxo-1lambda~6~-thiolan-3-yl]cyclopropanecarboxamide
CC(C)(C)c1cc(cc(n1)c2ccc(Cl)cc2)[S](C)(=O)=O	YFO	2-tert-butyl-6-(4-chlorophenyl)-4-(methanesulfonyl)pyridine
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC(O)CO)OC(=O)CCCCCCCC=CCCCCCCCC	YFP	1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol
CNC[C@H](N)C(O)=O	YFQ	beta-n-methylamino-l-alanine
CC1(C)OC(=O)c2cc(Br)c(O)cc2O1	YFR	6-bromo-7-hydroxy-2,2-dimethyl-2h,4h-1,3-benzodioxin-4-one
COc1cc(NC(=O)[C@H](N)CC(C)C)ccc1c2ocnc2	YFS	n-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-d-leucinamide
OC1(CCN(CC1)C(=O)OCc2ccc(OC(F)(F)F)c(F)c2)CNC(=O)c3ccc4[nH]nnc4c3	YFT	[3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-{[(1h-benzotriazole-5-carbonyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate
CCN1CCN(CC(=O)[C@@H]2Cc3ccccc3CN2)C(=O)c4ccc(cc14)C(=O)N5CCC6(CC5)CC(C6)OC	YFU	1-ethyl-8-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)carbonyl]-4-[2-oxidanylidene-2-[(3~{s})-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one
CC(C)c1sc(nn1)c2cccc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)c2	YFV	5-[(4-aminopiperidin-1-yl)methyl]-n-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
COc1ccc2[nH]cc(CCN(C)C)c2c1	YFW	2-(5-methoxy-1h-indol-3-yl)-n,n-dimethylethan-1-amine
Fc1cc(OCC(F)(F)F)ccc1COC(=O)N2CCC3(CC2)CN(C3)C(=O)[C@H]4CCc5[nH]nnc5C4	YFX	[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-[(5s)-4,5,6,7-tetrahydro-1h-benzotriazole-5-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
COc1cc(NC(=O)[C@@H]2NCCC[C@@H]2C(C)C)ccc1c3ocnc3	YFY	(2r,3r)-n-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide
N[C@@H](CO)[C@@H](O)C[C@H](O)CC(O)=O	YFZ	(-)-galantinic acid
COC(=O)N[C@H](CCc1n2C(=O)c3ncn([C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O)c3N(C)c2nc1C)C(=O)OC	YG	wybutosine
O=C(Nc1ccccc1)C2CC2	YG0	n-phenylcyclopropanecarboxamide
CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c4ccccc4C#CCCCO	YG1	n-{(11s)-2-[2-(5-hydroxypent-1-yn-1-yl)phenyl]-4h,10h-pyrazolo[5,1-c][1,4]benzoxazepin-7-yl}acetamide
FC(F)(F)COc1cc(nc2ccccc12)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6[nH]nnc6c5	YG2	[(3ar,6as)-5-(1h-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1h)-yl][4-(2,2,2-trifluoroethoxy)quinolin-2-yl]methanone
C[C@@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	YG3	[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl n-[(2r)-2-azanylpropanoyl]sulfamate
CO[C@@H]1[C@H](O[P](O)(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5CN(C)C6=C5N=C(N)NC6=O)O[C@H]1N7CNc8c(N)ncnc78	YG4	[(2~{r},3~{r},4~{r},5~{r})-5-(6-azanyl-7,8-dihydropurin-9-yl)-2-[[[[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-methoxy-oxolan-3-yl] [(2~{r},3~{s},4~{r},5~{s})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
CN(C)C(=O)Cn1ncc2ccccc12	YG5	2-(1h-indazol-1-yl)-n,n-dimethylacetamide
CC(C)c1cc2CCC(C)(C)c2cc1OCC(=O)N3CC[C@H]4CN(C[C@H]4CC3)C(=O)c5ccc6[nH]nnc6c5	YG6	1-[(3ar,8as)-2-(1h-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1h)-yl]-2-{[3,3-dimethyl-6-(propan-2-yl)-2,3-dihydro-1h-inden-5-yl]oxy}ethan-1-one
NC(=O)c1oc2ccc(cc2c1)N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3	YG7	5-{4-[4-(5-cyano-1h-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5ccnc5)[C@@H](O)[C@H]3O	YG8	[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-imidazol-1-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
COc1ccc(CC[C@@]2(C)NC(=O)NC2=O)cc1	YG9	(5r)-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
Clc1cc(Cl)cc(COC(=O)N2C[C@@H]3CC(C[C@@H]3C2)C(=O)NCc4[nH]nnc4)c1	YGB	(3,5-dichlorophenyl)methyl (3ar,5r,6as)-5-{[(1h-1,2,3-triazol-5-yl)methyl]carbamoyl}hexahydrocyclopenta[c]pyrrole-2(1h)-carboxylate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3F	YGC	[[(2~{r},3~{r},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
CCOc1cc(ccc1COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5[nH]nnc5c4)C#N	YGE	(4-cyano-2-ethoxyphenyl)methyl (3ar,6as)-5-(1h-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1h)-carboxylate
NC1=N[C@H]2[C@H](CO)N=C(N)N3CCC(O)(O)[C@]23N1	YGF	(3as,4r,7r,10as)-2,6-diamino-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1h,10h-pyrrolo[1,2-c]purine-10,10-diol
C(Cc1ccccc1)Sc2[nH]nnc2	YGG	5-[(2-phenylethyl)sulfanyl]-1h-1,2,3-triazole
COc1ccc2[nH]cc(CCN3CCCC3)c2c1F	YGH	4-fluoro-5-methoxy-3-[2-(pyrrolidin-1-yl)ethyl]-1h-indole
Cc1sc2ncn3c(SCC(O)=O)nnc3c2c1C	YGI	{[(4s)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}acetic acid
Oc1ccc(OCCc2ccccc2)cc1	YGJ	4-(2-phenylethoxy)phenol
CC(=O)OC\C=C(/C)CC/C=C(C)/CC[C@H]1OC1(C)C	YGK	monoepoxidized farnesyl acetate
NC1=Nc2[nH]c(c3ccccc3)c(c4ccccc4)c2C(=O)N1	YGL	2-amino-5,6-diphenyl-3h-pyrrolo[2,3-d]pyrimidin-4(7h)-one
C=CCCc1ccccc1	YGM	(but-3-en-1-yl)benzene
CCC[C@@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(C)(C)C	YGO	(1p)-n-(5-tert-butyl-2-{[(3r)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1h-1,2,3-triazole-4-carboxamide
CC1=CC(=C(C)C(=O)N1)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N	YGP	5'-o-[(r)-[(3,6-dimethyl-2-oxo-1,2-dihydropyridin-4-yl)oxy](hydroxy)phosphoryl]guanosine
NC(=O)OC[C@@H]1N=C(N)N2C[C@@H](O[S](O)(=O)=O)C(O)(O)[C@@]23NC(=N[C@@H]13)N	YGQ	gonyautoxin ii
COc1cc(cc(OC)n1)[C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c4cc(OC)nc(OC)c4OC	YGR	(1r,2s)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2,3,6-trimethoxypyridin-4-yl)butan-2-ol
CC(=C)Cc1ccccc1	YGS	(2-methylprop-2-en-1-yl)benzene
O=C(NC1CCCCC1)OC[C@H]2C[C@@H]3CC[N@]2C[C@@H]3C#CC#C[C@@H]4C[N@]5CC[C@@H]4C[C@@H]5COC(=O)NC6CCCCC6	YGT	(r)-(cyclohexylamino){3-[(3r,4r)-3-{4-[(1r,3r,4r,6r)-6-{[(r)-(cyclohexylamino)(hydroxy)methoxy]methyl}-1-azabicyclo[2.2.2]octan-3-yl]butyl}piperidin-4-yl]propoxy}methanol
NC1=N[C@H]2[C@H](CO)N=C(N)N3C[C@@H](O[S](O)(=O)=O)C(O)(O)[C@]23N1	YGU	(3as,4r,7r,9r,10as)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,9,10-tetrahydro-1h,8h-pyrrolo[1,2-c]purin-9-yl hydrogen sulfate
CSc1ccccc1Cl	YGV	1-chloro-2-(methylsulfanyl)benzene
C[S](=O)(=O)Nc1ccc(OCC(=O)CN2CCN(CC2)c3ccc(F)c(F)c3)cc1	YGW	n-(4-{3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxopropoxy}phenyl)methanesulfonamide
OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	YGX	(1~{s},2~{s},4~{s},5~{r})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol
COc1ccc(C[C@@H]2NC(=O)\C=C/C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)[C@H](C)[C@H]3O[C@@H]3c4ccccc4)cc1Cl	YGY	cryptophycin 52
NC1=N[C@H]2[C@H](COC(=O)N[S](O)(=O)=O)N=C(N)N3CCC(O)(O)[C@]23N1	YGZ	({[(3as,4r,7s,10as)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-1h,8h-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)sulfamic acid
NC(=O)c1cccc2nc([nH]c12)c3ccc(cc3)C(=O)NCCc4[nH]c5ccccc5n4	YH0	2-(4-{[2-(1h-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)-1h-benzimidazole-7-carboxamide
NC1=Nc2[nH]c(SCC(=O)c3ccccc3)nc2C(=O)N1	YH1	2-amino-8-[(2-oxo-2-phenylethyl)sulfanyl]-1,9-dihydro-6h-purin-6-one
NC1=Nc2[nH]c(SCc3ccc(cc3)C#N)nc2C(=O)N1	YH2	4-{[(2-amino-6-oxo-6,9-dihydro-1h-purin-8-yl)sulfanyl]methyl}benzonitrile
Cc1cccc(c1)C(=O)CSc2[nH]c3N=C(N)NC(=O)c3n2	YH3	2-amino-8-{[2-(3-methylphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6h-purin-6-one
Cc1ccccc1C(=O)CSc2[nH]c3C(=O)NC(=Nc3n2)N	YH4	2-amino-8-{[2-(2-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6h-purin-6-one
COc1ccc(cc1)C(=O)CSc2[nH]c3N=C(N)NC(=O)c3n2	YH5	2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6h-purin-6-one
Cc1ccc(cc1)C(=O)CSc2[nH]c3C(=O)NC(=Nc3n2)N	YH6	2-amino-8-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6h-purin-6-one
NC1=C2N=CNC2=NC(=S)N1	YH7	6-amino-1,9-dihydro-2h-purine-2-thione
CCC1=C(N2CCN(CC2)C(=O)c3ncccc3O)C(=O)n4nc(nc4N1CC(=O)Nc5ccc(cc5C)C(F)(F)F)C6=CCOCC6	YH8	2-[2-(3,6-dihydro-2~{h}-pyran-4-yl)-5-ethyl-7-oxidanylidene-6-[4-(3-oxidanylpyridin-2-yl)carbonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-~{n}-[2-methyl-4-(trifluoromethyl)phenyl]ethanamide
NC1=N[C@H]2[C@H](COC(=O)N[S](O)(=O)=O)N=C(N)N3C[C@@H](O[S](O)(=O)=O)C(O)(O)[C@]23N1	YH9	({[(3as,4r,7r,9r,10as)-2,6-diamino-10,10-dihydroxy-9-(sulfooxy)-3a,4,9,10-tetrahydro-1h,8h-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)sulfamic acid
N[C@@H](CCCCNC(N)=O)C(O)=O	YHA	homocitrulline
C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)c2ccnc(c2)N3CCN(CC3)c4cc(nnc4N)c5ccccc5O)C(C)(C)C)c6ccc(cc6)c7scnc7C	YHB	n-(2-{4-[(6m)-3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}pyridine-4-carbonyl)-3-methyl-l-valyl-(4r)-4-hydroxy-n-{(1s)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-l-prolinamide
CCC1=C(N2CCN(CC2)C(=O)c3ncnc(C)c3O)C(=O)n4nc(nc4N1CC(=O)Nc5ccc(cc5Cl)C(F)(F)F)C6=CCOCC6	YHC	~{n}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{h}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide
CN1CCC[C@H]1C(=O)N[C@@H](Cc2ccc(cc2)c3ccccc3)B(O)O	YHD	n-[(1r)-2-([1,1'-biphenyl]-4-yl)-1-boronoethyl]-1-methyl-l-prolinamide
Cc1cc(C)cc(c1)c2onc3ccc(/C=C/C(O)=O)cc23	YHE	(2e)-3-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC4CCCC4)[C@@H](O)[C@H]3O	YHF	5'-o-[(s)-(cyclopentyloxy)(hydroxy)phosphoryl]adenosine
Cn1ncc2c(cc(C)nc12)N3CCc4n(CC56CCC(CC5)(CC6)NC(=O)[C@@H]7COCCN7)nc(C)c4C3	YHG	(3~{s})-~{n}-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4~{h}-pyrazolo[4,3-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]morpholine-3-carboxamide
Cc1cc(C)cc(c1)c2onc3ccc(cc23)[C@H]4C[C@@H]4C(O)=O	YHH	(1s,2s)-2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]cyclopropane-1-carboxylic acid
CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)OCc4ccccc4	YHI	benzyl (1r,2s,5s)-2-({(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)OCc4ccccc4	YHJ	benzyl (1s,3ar,6as)-1-({(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)hexahydrocyclopenta[c]pyrrole-2(1h)-carboxylate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC4CC4)[C@@H](O)[C@H]3O	YHK	5'-o-[(r)-(cyclopropyloxy)(hydroxy)phosphoryl]adenosine
COc1cc2CCN3C[C@@H](CC(C)C)C(=O)C[C@@H]3c2cc1OC	YHL	tetrabenazine
Clc1ccc([C@@H](Cn2ccnc2)OCc3ccsc3Cl)c(Cl)c1	YHM	(s)-tioconazole
Cc1cc(C)cc(c1)c2onc3ccc(cc23)C(O)=O	YHN	3-(3,5-dimethylphenyl)-2,1-benzoxazole-5-carboxylic acid
N[C@@H]1C[C@H](O)[C@H](O)[C@@H]1O	YHO	(1s,2s,3r,4r)-4-aminocyclopentane-1,2,3-triol
CCN1C(=O)[C@@H](NC(=O)c2cccc(c2)C(F)(F)F)[C@@H](c3ccc(F)cc3)c4c(CN)nn(c5ccccc5)c14	YHP	n-[(4s,5s)-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CC(C)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	YHQ	5'-o-{(r)-hydroxy[(propan-2-yl)oxy]phosphoryl}adenosine
CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6	YHR	reserpine
Cc1cc(C)cc(c1)c2onc3ccc(cc23)c4[nH]nnn4	YHS	(5p)-3-(3,5-dimethylphenyl)-5-(1h-tetrazol-5-yl)-2,1-benzoxazole
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OCC#C)[C@@H](O)[C@H]3O	YHT	5'-o-{(s)-hydroxy[(prop-2-yn-1-yl)oxy]phosphoryl}adenosine
CC(C)NC(=O)c1c[nH]cn1	YHU	~{n}-propan-2-yl-1~{h}-imidazole-4-carboxamide
CN([C@H]1CCN(C1)[C@H]2CCC[C@H](C2)NC(=O)c3[nH]c4c(C)ccc(F)c4c3)[S](C)(=O)=O	YHV	4-fluoro-n-[(1r,3s)-3-{(3s)-3-[(methanesulfonyl)(methyl)amino]pyrrolidin-1-yl}cyclohexyl]-7-methyl-1h-indole-2-carboxamide
[nH]1nnnc1c2ccc3noc(c4ccccc4)c3c2	YHW	(5p)-3-phenyl-5-(1h-tetrazol-5-yl)-2,1-benzoxazole
[O-][N+](=O)c1cc[n+]([O-])c2ccccc12	YHX	4-nitroquinoline 1-oxide
CN(C)C1CCN(CC1)c2cccc(NC(=O)c3[nH]c4c(C)ccc(F)c4c3)c2	YHY	n-{3-[4-(dimethylamino)piperidin-1-yl]phenyl}-4-fluoro-7-methyl-1h-indole-2-carboxamide
Nc1ncncc1NC[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]2O	YHZ	1-[(4-aminopyrimidin-5-yl)amino]-2,5-anhydro-1-deoxy-6-o-[(s)-hydroxy{[(r)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]-d-allitol
COc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O	YI0	4-chloro-6-[5-(4-methoxyphenyl)-1,2,3-thiadiazol-4-yl]benzene-1,3-diol
[NH3+]OCc1ccc(cc1)c2cccc(c2)C(F)(F)[P](O)(O)=O	YI1	[4-[3-(difluoro-phosphono-methyl)phenyl]phenyl]methoxyazanium
CCC(O)(CC)CS[C@@H](C)C1=CC[C@H]2/C(CCC[C@]12C)=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3	YI2	(1r,2e,3r,5z,7e)-17-{(1s)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol
CCCC[C@@H]1CC[C@]2(C)[C@H](CC[C@H]2/C1=C/[CH]=[C@@]3C[C@@H](O)[CH2][C@H](O)C3)[C@H](C)CCCC(C)(C)O	YI3	(1r,3r,7e,9beta,17beta)-9-butyl-17-[(2r)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3)[C@@H](CC[C@]12C)CC=C	YI4	(1r,2z,3r,5e,7e,9beta,17beta)-2-(2-hydroxyethylidene)-17-[(2r)-6-hydroxy-6-methylheptan-2-yl]-9-(prop-2-en-1-yl)-9,10-secoestra-5,7-diene-1,3-diol
COc1ccc(cc1OC)c2snnc2c3cc(Cl)c(O)cc3O	YI5	4-chloro-6-[5-(3,4-dimethoxyphenyl)-1,2,3-thiadiazol-4-yl]benzene-1,3-diol
CCOc1ccc(CC(O)=O)cc1	YI6	2-(4-ethoxyphenyl)ethanoic acid
CCc1n(C)nc2[C@@H](CCN3CCOCC3)OCCCCn4c(C(O)=O)c(CCCOc5cccc6cc(F)ccc56)c7ccc(Cl)c(c47)c12	YI7	(3am,9s,15r)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-yl)oxy]propyl}-2-methyl-15-[2-(morpholin-4-yl)ethyl]-2,10,11,12,13,15-hexahydropyrazolo[4',3':9,10][1,6]oxazacycloundecino[8,7,6-hi]indole-8-carboxylic acid
FC(F)(F)c1ccc(cc1)c2onc3ccc(cc23)c4[nH]nnn4	YI8	(5m)-5-(1h-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole
CCCCCCCCNC1=NC(=O)NC(=O)C1	YI9	6-(octylamino)pyrimidine-2,4(3h,5h)-dione
C[N]1(CCCc2ccccc2)CCN(CC1)C(=O)N(Cc3oc(cc3)C(=O)NCCc4ccc(F)cc4)c5ccc(F)cc5	YIA	~{n}-(4-fluorophenyl)-~{n}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-methyl-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide
FC(F)(F)Oc1ccc(cc1)c2onc3ccc(cc23)c4[nH]nnn4	YIB	(5p)-5-(1h-tetrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-2,1-benzoxazole
OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCCN2C(=O)CCC3CCCC3	YIC	(2s)-2-[[(2s)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
CO[C@@H]1CC[C@@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]5CCCC(=O)N5c6cccc(c6)C(C)(C)C	YID	(6s)-1-(3-tert-butylphenyl)-6-{(5p)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4r)-4-methoxycyclohexyl]-1h-benzimidazol-2-yl}piperidin-2-one
Clc1ccc(Cc2[n-]nnn2)cc1	YIE	5-[(4-chlorophenyl)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
C[C@H](NCCc1ccc(O)cc1)[C@H](O)c2ccc(O)cc2	YIF	4-[(1r,2s)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol
[nH]1nnnc1c2ccc3noc(c4ccc(Oc5ccccc5)cc4)c3c2	YIG	(5p)-3-(4-phenoxyphenyl)-5-(1h-tetrazol-5-yl)-2,1-benzoxazole
Clc1ccc(OCc2n[n-]nn2)cc1Cl	YIH	5-[[3,4-bis(chloranyl)phenoxy]methyl]-1,2,4-triaza-3-azanidacyclopenta-1,4-diene
Cn1c2cc(ccc2c3C=NN(Cc4cccc(N)c4)C(=O)c13)[S@@](C)=O	YII	3-[(3-aminophenyl)methyl]-5-methyl-7-[methyl(oxidanyl)-$l^{3}-sulfanyl]pyridazino[4,5-b]indol-4-one
C[C@@H](OC(=O)c1ccccc1)C2=CC[C@@]34OCCN(C)C[C@@]23C[C@@H](O)[C@]56O[C@]7(O)CC[C@@]5(C)[C@H](CC=C46)C7	YIJ	(1r)-1-[(5ar,7ar,9r,11as,11bs,12r,13ar)-9,12-dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7h-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl benzoate
O=C(Nc1cccc(c1)c2onc3ccc(cc23)c4n[nH]nn4)C5CC5	YIK	n-{(3p)-3-[(5p)-5-(2h-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopropanecarboxamide
CC(C)C[C@H](NC(=O)Cc1cccc(CNC(C)=O)c1)C(=O)N[C@@H](CCCNC(N)=N)C(O)(O)c2sc3ccccc3n2	YIL	n~2~-{[3-(acetamidomethyl)phenyl]acetyl}-n-[(2s)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1,1-dihydroxypentan-2-yl]-l-leucinamide
Brc1ccc(cc1)[C@H]2Oc3ccccc3C4=C2[C@@H](N5N=CNC5=N4)c6ccc(Br)cc6	YIN	(6r,7s)-6,7-bis(4-bromophenyl)-7,11-dihydro-6h-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine
OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@H]1O	YIO	1-thio-beta-d-galactopyranose
Clc1cccc(OCc2n[n-]nn2)c1	YIP	5-[(3-chloranylphenoxy)methyl]-1,2,4-triaza-3-azanidacyclopenta-1,4-diene
CC(=N\NC(N)=N)/c1ccc2[nH]c(cc2c1)C(=O)Nc3ccc4cc[nH]c4c3	YIQ	(e)-5-(1-(2-carbamimidoylhydrazono)ethyl)-n-(1h-indol-6-yl)-1h-indole-2-carboxamide
NC(=N)N/N=C/1CCCc2cc(NC(=O)c3[nH]c4c(cccc4[N+]([O-])=O)c3)ccc/12	YIR	(e)-n-(5-(2-carbamimidoylhydrazono)-5,6,7,8-tetrahydronaphthalen-2-yl)-7-nitro-1h-indole-2-carboxamide
CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc3ccc4nnc(n4c3)c5ccccc5SCCO)n(n1)c6ccc(O)c(Cl)c6	YIS	1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)-1h-pyrazol-5-yl]-3-{2-[(3-{2-[(2-hydroxyethyl)sulfanyl]phenyl}[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]benzyl}urea
CCCC(=N\NC(N)=N)/c1ccc(NC(=O)c2[nH]c3ccc(OC)cc3c2)cc1	YIT	n-{4-[(1e)-n-carbamimidoylbutanehydrazonoyl]phenyl}-5-methoxy-1h-indole-2-carboxamide
O=C(Nc1cccc(c1)c2onc3ccc(cc23)c4n[nH]nn4)C5CCCC5	YIU	n-{(3p)-3-[(5p)-5-(2h-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopentanecarboxamide
CCCCNC=O	YIV	n-butylformamide
CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc4cc(nn4c5ccccc5)C(C)(C)C)cn12	YIW	1-(3-tert-butyl-1-phenyl-1h-pyrazol-5-yl)-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea
CCNC(=O)NCc1ccccc1Sc2ccc3nnc(C(C)C)n3c2	YIX	1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea
CC(C)(C)C1=CC(=NC(=O)Nc2ccc(Oc3cccnc3)cc2)N(N1)c4cccc(F)c4	YIY	(1e)-1-[5-tert-butyl-2-(3-fluorophenyl)-1h-pyrazol-3-ylidene]-3-(4-pyridin-3-yloxyphenyl)urea
CC(=O)NCc1ccc(cc1)C(=O)NO	YIZ	4-(acetamidomethyl)-n-hydroxybenzamide
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)OCC[C@@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)CO[C@@H]9O[C@H](CO)[C@@H](OC%10OC(CO)C(O)C(O)C%10O)[C@H](O)[C@H]9O	YJ0	(2r)-2-{[(4-o-hexopyranosyl-beta-d-glucopyranosyl)oxy]methyl}-4-{[(25r)-5beta,14beta,17beta-spirostan-3beta-yl]oxy}butyl 4-o-alpha-d-glucopyranosyl-beta-d-glucopyranoside
Cc1cccc2cc([nH]c12)C(=O)N[C@H]3CC[C@@H](CC3)NC(=O)CCN	YJ1	n-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1h-indole-2-carboxamide
Clc1ccccc1[S](=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3(CC3)c4ccc(Br)cc4)C(=O)NC5(CC5)C=N	YJ2	(2s,4r)-1-[1-(4-bromophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-n-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
C1CC(CCN1)Oc2cccc(c2)c3onc4ccc(cc34)c5n[nH]nn5	YJ3	(3p,5p)-3-{3-[(piperidin-4-yl)oxy]phenyl}-5-(2h-tetrazol-5-yl)-2,1-benzoxazole
CCNc1nc2cccnc2c(n1)N3CC(=O)Nc4cc(OC)ccc34	YJ4	4-[2-(ethylamino)pyrido[3,2-d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1h)-one
CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)CCCC	YJ5	4-[(n-butylpentanamido)methyl]-n-hydroxybenzamide
Fc1ccc(CCNC(=O)c2oc(CN(C(=O)N3CC[N](CCCc4ccccc4)(CC3)Cc5ccc(Cl)c(Cl)c5)c6ccc(F)cc6)cc2)cc1	YJ6	4-[(3,4-dichlorophenyl)methyl]-~{n}-(4-fluorophenyl)-~{n}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide
COc1ccc2N(CC(=O)Nc2c1)c3nc(C)nc4onc(C)c34	YJ7	4-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1h)-one
Clc1ccccc1[S](=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3(CC3)c4ccc(I)cc4)C(=O)NC5(CC5)C=N	YJ8	(2s,4r)-4-(2-chlorophenyl)sulfonyl-n-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl	YJ9	(2s,4r)-4-(2-chlorophenyl)sulfonyl-n-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
CCN(CCO)CCCOc1ccc2c(Nc3[nH]nc(CC(=O)Nc4cccc(F)c4)c3)ncnc2c1	YJA	2-[5-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1h-pyrazol-3-yl]-n-(3-fluorophenyl)ethanamide
Clc1cnc(Oc2cccc(c2)c3onc4ccc(cc34)c5[nH]nnn5)c(Cl)c1	YJB	(3p,5m)-3-{3-[(3,5-dichloropyridin-2-yl)oxy]phenyl}-5-(1h-tetrazol-5-yl)-2,1-benzoxazole
Clc1ccc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl	YJC	(4r)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-[(2-chlorophenyl)sulfonyl]-n-{1-[(e)-iminomethyl]cyclopropyl}-l-prolinamide
CC(C)Oc1nc2ccccc2n1c3ccc(O)cc3	YJD	4-(2-propan-2-yloxybenzimidazol-1-yl)phenol
CC(=O)[C@@](C)(O)c1ccc(cc1)C(O)=O	YJE	4-[(2s)-2-hydroxy-3-oxobutan-2-yl]benzoic acid
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)[S](=O)(=O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]1O	YJF	(2~{r},3~{s},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-[(2~{s},3~{r},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-(phenylsulfonyl)-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-oxane-3,4,5-triol
Cc1ccc(NC(=O)CN2N=CC=C(Cl)C2=O)cc1[S](=O)(=O)NCCc3ccccn3	YJG	2-(5-chloro-6-oxopyridazin-1(6h)-yl)-n-(4-methyl-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}phenyl)acetamide
C1CC(C1)N2CCC(CC2)c3cccc(c3)c4onc5ccc(cc45)c6[nH]nnn6	YJH	(3p,5m)-3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(1h-tetrazol-5-yl)-2,1-benzoxazole
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSCCO	YJI	n~3~-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-n-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-beta-alaninamide
CN1C=Nc2n(CC(=O)Nc3cc(ncc3Cl)N4CCOCC4)cc(c5cc(C)c(O)c(c5)C#N)c2C1=O	YJJ	n-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cyano-4-hydroxy-5-methylphenyl)-3-methyl-4-oxo-3,4-dihydro-7h-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
Fc1ccc(CCNC(=O)c2oc(CNC(=O)N3CC[N](CCCc4ccccc4)(CC3)Cc5ccc(Cl)c(Cl)c5)cc2)cc1	YJK	4-[(3,4-dichlorophenyl)methyl]-~{n}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide
O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O	YJM	2-deoxy-6-o-sulfo-2-(sulfoamino)-alpha-d-glucopyranose
CC1=CC(=O)C(=C(O1)C(=O)NCc2ccc(cc2)c3ccccc3C#N)O	YJN	n-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-3-hydroxy-6-methyl-4-oxo-4h-pyran-2-carboxamide
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)[S@+](O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]1O	YJO	(2~{r},3~{s},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-[(2~{s},3~{r},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[oxidanyl(phenyl)-$l^{3}-sulfanyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-oxane-3,4,5-triol
O=C(Nc1ccc(cc1)c2onc3ccc(cc23)c4[nH]nnn4)C5CC5	YJQ	n-{4-[(5p)-5-(1h-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopropanecarboxamide
CC1=CC(=O)C(=NN1c2cccnc2)C(=O)NCc3c(F)cc(cc3F)c4ccccc4	YJR	(1m)-n-[(3,5-difluoro[1,1'-biphenyl]-4-yl)methyl]-6-methyl-4-oxo-1-(pyridin-3-yl)-1,4-dihydropyridazine-3-carboxamide
C[C@H]1COCCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C(N)=O)c5C(=O)N(C)C=Nc35)c(Cl)cn2	YJS	3-chloro-5-{7-[2-({5-chloro-2-[(3s)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide
O[Ru@]12OC(=O)O[Ru@@]1(O)N(CN2c3ccc(F)cc3)c4ccc(F)cc4	YJT	6,8-bis(4-fluorophenyl)-1,5-bis(oxidanyl)-2,4-dioxa-6,8-diaza-1$l^{4},5$l^{4}-diruthenabicyclo[3.3.0]octan-3-one
CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C(F)(F)F)[C@H]4CC[C@H](CO)CC4	YJU	n-{2-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-6-(2-hydroxypropan-2-yl)-2h-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide
CN1C=Cc2n(CC(=O)Nc3ccncc3Cl)ccc2C1=O	YJV	n-(3-chloropyridin-4-yl)-2-(5-methyl-4-oxo-4,5-dihydro-1h-pyrrolo[3,2-c]pyridin-1-yl)acetamide
Cc1onc(c2ccc(O)cc2O)c1c3ccccc3	YJW	4-(5-methyl-4-phenylisoxazol-3-yl)benzene-1,3-diol
O=C1N2CCCC(=C2c3ccccc13)c4[nH]c5cnccc5n4	YJX	1-(3h-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydropyrido[2,1-a]isoindol-6(2h)-one
CO[C@@H]1CC[C@@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]5CCCC(=O)N5c6cc(cc(c6)C(F)(F)F)C(F)(F)F	YJY	(6s)-1-[3,5-bis(trifluoromethyl)phenyl]-6-{(5m)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4r)-4-methoxycyclohexyl]-1h-benzimidazol-2-yl}piperidin-2-one
COc1cc(ccn1)c2c([nH]c3c(cccc23)[C@H](C)N4C[C@@]5(C[C@H](CN)C5)OC4=O)C(O)=O	YJZ	7-[(1~{s})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(2-methoxypyridin-4-yl)-1~{h}-indole-2-carboxylic acid
CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C(F)(F)F)c4ccc(CO)cc4	YK0	n-{2-[4-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-2h-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide
COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4c(F)cccc4C(F)(F)F)n3	YK1	4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CCN1CCN(CC1)C(=O)c2ccc(Nc3ncc(F)c(n3)c4ccc5nc(sc5c4)N(C)C)nc2	YK2	[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-(4-ethylpiperazin-1-yl)methanone
CC[S](=O)(=O)Nc1ccc(cc1)C2=N[C@@H](CC(=O)OC(C)(C)C)c3nnc(C)n3c4sc(C)c(C)c24	YK3	tert-butyl [(6s,10p)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4ccccc4Br)n3	YK4	4-(2-bromoanilino)-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
C[C@H](N1C[C@@H](CNC(N)=N)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4	YK5	7-[(1~{s})-1-[5-(carbamimidamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
CC(=O)OC/C=C(C)/CC[C@@H]1O[C@@]1(C)CC[C@H]2OC2(C)C	YK6	diepoxidized farnesyl acetate
COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4ccccc4)n3	YK7	4-anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CC(C)CCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	YK8	20alpha-hydroxy-20-(5-methylhexyl)cholesterol
O=C1c2ccccc2c3c(cccc13)c4[nH]c5ccncc5n4	YK9	4-(1h-imidazo[4,5-c]pyridin-2-yl)fluoren-9-one
CC(C)C[C@H](NC(=O)OC(C)(C)C1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]2CC=NC2=O)[C@H](O)[S](O)(=O)=O	YKA	(1r,2s)-2-((s)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((r)-2-oxo-3,4-dihydro-2h-pyrrol-3-yl)propane-1-sulfonic acid
NC(=O)CCC(=O)N[C@@H]1c2ccccc2c3c1cccc3c4[nH]c5cnccc5n4	YKB	n-[4-(3h-imidazo[4,5-c]pyridin-2-yl)-9h-fluoren-9-yl]-succinamide
O=C(N[C@@H]1c2ccccc2c3c1cccc3c4[nH]c5cnccc5n4)c6ccncc6	YKC	n-[4-(3h-imidazo[4,5-c]pyridin-2-yl)-9h-fluoren-9-yl-isonicotinamide
CC(C)C[C@H](NC(=O)OC(C)(C)C1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]2CC=NC2=O)[C@@H](O)[S](O)(=O)=O	YKD	(1s,2s)-2-((s)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((r)-2-oxo-3,4-dihydro-2h-pyrrol-3-yl)propane-1-sulfonic acid
O=C(NC1=C2C=CC=CC2=C3[C@@H](C=CC=C13)c4[nH]c5cnccc5n4)c6cccc7ncccc67	YKE	n-[(4r)-4-(3h-imidazo[4,5-c]pyridin-2-yl)-4h-fluoren-9-yl]quinoline-5-carboxamide
COC(=O)NN(C=O)c1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)c(C)c1	YKF	methyl 2-formyl-2-[3-methyl-4-(3-phenoxybenzamido)phenyl]hydrazine-1-carboxylate
Cc1cc(Br)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O	YKG	[(5-bromo-7-methyl-2-oxo-2h-1-benzopyran-4-yl)methyl]phosphonic acid
COc1ncc(cc1O)c2c([nH]c3c(cccc23)[C@H](C)N4C[C@]5(C[C@@H](CN)C5)OC4=O)C(O)=O	YKH	7-[(1~{s})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-methoxy-5-oxidanyl-pyridin-3-yl)-1~{h}-indole-2-carboxylic acid
O=C(N[C@@H]1c2ccccc2c3c1cccc3c4[nH]c5cnccc5n4)c6ccnc7[nH]ccc67	YKI	1-h-pyrrolo[2,3-b]pyridine-4-carboxylic acid [4-(3h-imidazo[4,5-c]pyridin-2-yl)-9h-fluoren-9-yl]-amide
Nc1cc(ccn1)C(=O)N[C@@H]2c3ccccc3c4c2cccc4c5[nH]c6cnccc6n5	YKJ	2-amino-n-[4-(3h-imidazo[4,5-c]pyridin-2-yl)--9h-fluoren-9-yl]-isonicotinamide
CC1=CC(=O)C(=CC1=O)O	YKK	2-methyl-5-oxidanyl-cyclohexa-2,5-diene-1,4-dione
COc1nn(C)cc1C(=O)N[S@]2(=NC(=O)c3ccc4OC[C@]5(CCCc6cc(Cl)ccc56)CN(C[C@@H]7CCO[C@H]7[C@](CN8CCN9CCOC[C@@H]9C8)(OC)/C(=C/C[C@H](C)C2)F)c4c3)=O	YKL	n-[(1's,3as,5r,15s,17s,19z,21s,21ar)-6'-chloro-20-fluoro-21-{[(5s,9as)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1h)-yl]methyl}-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'h,6h,8h-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1h-pyrazole-4-carboxamide
CC(C)C[C@H](NC(=O)O[C@@H](C)C1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O	YKM	(1r,2s)-2-((s)-2-((((s)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Cc1ccnc(SC(F)(F)c2oc3ccccc3n2)n1	YKN	2-[difluoro-[(4-methyl-pyrimidinyl)-thio]methyl]-benzoxazole
C[C@H](N1C[C@@]2(C[C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4C5=CNC(=O)C(=C5)F	YKO	7-[(1~{s})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-fluoranyl-6-oxidanylidene-1~{h}-pyridin-3-yl)-1~{h}-indole-2-carboxylic acid
CC(C)C[C@H](NC(=O)O[C@@H](C)C1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	YKP	(1s,2s)-2-((s)-2-((((s)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CN1CCN(CC1)c2ccc(Nc3nc4[nH]ccc4c(Oc5cccc(NC(=O)C=C)c5)n3)cc2F	YKQ	abivertinib
N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1O	YKR	2-amino-4-o-benzyl-2-deoxy-alpha-d-glucopyranose
CC(C)C[C@H](NC(=O)O[C@@H](Cc1ccccc1)C2CCC(F)(F)CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	YKS	(1r,2s)-2-((s)-2-((((s)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CO[C@]\1(CN2CCN3CCOC[C@@H]3C2)[C@@H]4OCC[C@H]4CN5C[C@@]6(CCCc7cc(Cl)ccc67)COc8ccc(cc58)C(=O)N[S](=O)(=O)[C@H](C)[C@@H](C)C/C=C\1F	YKT	(1's,3as,5r,16r,17s,19z,21r,21ar)-6'-chloro-20-fluoro-21-{[(5s,9as)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1h)-yl]methyl}-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'h,6h,8h-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4h,14h)-trione
O=C(Nc1cc(nn1c2ccccc2)c3ccccc3)c4cccc(c4)C#N	YKU	3-cyano-n-(1,3-diphenyl-1h-pyrazol-5-yl)benzamide
CC(C)C[C@H](NC(=O)O[C@@H](Cc1ccccc1)C2CCC(F)(F)CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	YKV	(1s,2s)-2-((s)-2-((((s)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CCN1CCN(CC1)c2nc(Nc3ccc(Cl)cc3)c4nccnc4n2	YKW	~{n}-(4-chlorophenyl)-2-(4-ethylpiperazin-1-yl)pteridin-4-amine
CO[C@@H]\1[C@@H]2OCC[C@H]2CN3C[C@@]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N=[S@@](=O)(C[C@@H](C)C/C=C\1F)NC(=O)c7cn(C)nc7OC	YKX	n-[(1's,3as,5r,15s,17s,19z,21r,21ar)-6'-chloro-20-fluoro-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'h,6h,8h-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1h-pyrazole-4-carboxamide
CC(C)C[C@H](NC(=O)OCc1ccccc1F)C(=O)N[C@@H](C[C@@H]2CC=NC2=O)[C@H](O)[S](O)(=O)=O	YKY	(1r,2s)-2-((s)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((r)-2-oxo-3,4-dihydro-2h-pyrrol-3-yl)propane-1-sulfonic acid
C[C@H](N1C[C@@]2(C[C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5cncc(O)c5	YKZ	7-[(1~{s})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-oxidanylpyridin-3-yl)-1~{h}-indole-2-carboxylic acid
NCC[C@@H](Cl)C[C@H](N)C(O)=O	YL0	(4r)-4-chloro-l-lysine
O[P](O)(=O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)C4CC4)[P](O)(O)=O	YL2	({[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid)
Cc1ccc(cc1)c2sc3ncnc(NC[P](O)(O)=O)c3c2	YL3	({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl)phosphonic acid
Cc1ccc(cc1)c2sc3ncnc(N[C@@H](c4ccc5OCCc5c4)[P](O)(O)=O)c3c2	YL4	[(r)-(2,3-dihydro-1-benzofuran-5-yl){[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl]phosphonic acid
Cc1ccc(cc1)c2sc3ncnc(N[C@@H](Cc4cccc(F)c4)[P](O)(O)=O)c3c2	YL5	[(1r)-2-(3-fluorophenyl)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}ethyl]phosphonic acid
Cc1ccc(cc1Cl)c2sc3ncnc(N[C@@H](Cc4cccc(F)c4)[P](O)(O)=O)c3c2	YL6	[(1r)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid
CC(C)C[C@H](NC(=O)OCc1ccccc1F)C(=O)N[C@@H](C[C@@H]2CC=NC2=O)[C@@H](O)[S](O)(=O)=O	YL7	(1s,2s)-2-((s)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((r)-2-oxo-3,4-dihydro-2h-pyrrol-3-yl)propane-1-sulfonic acid
FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2n[nH]nn2	YL8	5-[3,5-bis(trifluoromethyl)phenyl]-2h-tetrazole
C[C@H](N1C[C@H](CCN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4	YL9	7-[(1~{s})-1-[5-(2-azanylethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
N[C@H](CCCCNC(=O)OCC#C)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	YLA	 (s)-2-amino-6-(((prop-2-yn-1-yloxy)carbonyl)amino)hexanoic (((2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric)anhydride
CCCC(=O)NCCCC[C@@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	YLB	5'-o-({[(2r)-2-amino-6-(butanoylamino)hexanoyl]oxy}phosphinato)adenosine
C\C=C\C(=O)NCCCC[C@@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	YLC	5'-o-[({(2r)-2-amino-6-[(2e)-but-2-enoylamino]hexanoyl}oxy)phosphinato]adenosine
CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O	YLD	(1r,2s)-2-((s)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
O=C1NCCc2c1[nH]c3c2cccc3c4cocc4	YLE	8-(furan-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
COc1nn(C)cc1C(=O)N[S@]2(=NC(=O)c3ccc4OC[C@]5(CCCc6cc(Cl)ccc56)CN(C[C@@H]7CCO[C@H]7[C@@](CN8CCN9CCOC[C@@H]9C8)(OC)\C(=C\C[C@H](C)C2)F)c4c3)=O	YLF	n-[(1's,3as,5r,15s,17s,19z,21r,21ar)-6'-chloro-20-fluoro-21-{[(5s,9as)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1h)-yl]methyl}-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'h,6h,8h-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1h-pyrazole-4-carboxamide
C[C@H]1NCCc2ccccc12	YLG	(1r)-1-methyl-1,2,3,4-tetrahydroisoquinoline
C[C@H](N1C[C@@H](CCCN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4	YLH	7-[(1~{s})-1-[5-(3-azanylpropyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
N[S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CC=C[C@@H]3c2c1)c4ccc(Br)cc4	YLI	(3ar,4s,9bs)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3h-cyclopenta[c]quinoline-8-sulfonamide
CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	YLJ	(1s,2s)-2-((s)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CO[C@@H]/1[C@@H]2OCC[C@H]2CN3C[C@@]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N[S](=O)(=O)[C@H](C)[C@@H](C)C\C=C/1F	YLK	(1's,3as,5r,16r,17s,19z,21r,21ar)-6'-chloro-20-fluoro-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'h,6h,8h-15lambda~6~-spiro[10,12-etheno-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4h,14h)-trione
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	YLL	(1r,2s,3s,4s,5r,6r)-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol
CC(C)C[C@H](NC(=O)OCc1ccc(F)cc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O	YLM	(1r,2s)-2-((s)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Cn1nc(cc1[B-](O)(O)c2cc(nn2C)C(F)(F)F)C(F)(F)F	YLN	bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-bis(oxidanyl)boranuide
Cc1ccc(OCCn2c(SCCOc3ccccc3)nc4ccccc24)cc1	YLO	1-[2-(4-methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole
CCC(=O)NCCCC[C@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	YLP	(s)-2-amino-6-propionamidohexanoic(((2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric) anhydride
Cc1ccc(OCCn2c(SCCC(O)=O)nc3ccccc23)cc1	YLQ	3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid
N[S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CC=C[C@@H]3c2c1)c4cccc5ccccc45	YLR	(3ar,4s,9bs)-4-(naphthalen-1-yl)-3a,4,5,9b-tetrahydro-3h-cyclopenta[c]quinoline-8-sulfonamide
CC(C)C[C@H](NC(=O)OCc1ccc(F)cc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	YLS	(1s,2s)-2-((s)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CO[C@H]1/C=C/C[C@H](C)[C@@H](C)[S](=O)(=O)NC(=O)c2ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C[C@@H]6CCO[C@@H]16)c3c2	YLT	(1's,3as,5r,16r,17s,19e,21s,21ar)-6'-chloro-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'h,6h,8h-15lambda~6~-spiro[10,12-etheno-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4h,14h)-trione
CCCc1nnnn1c2cc(cc(c2)c3ccc(C)cc3F)C(=O)NCc4cnc(C)cn4	YLU	(1p,5p)-2'-fluoro-4'-methyl-n-[(5-methylpyrazin-2-yl)methyl]-5-(5-propyl-1h-tetrazol-1-yl)[1,1'-biphenyl]-3-carboxamide
CC(C)C[C@H](NC(=O)OCc1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@@H](C[C@@H]2C=CNC2=O)[C@H](O)[S](O)(=O)=O	YLV	(1r,2s)-1-hydroxy-2-((s)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((r)-2-oxo-2,3-dihydro-1h-pyrrol-3-yl)propane-1-sulfonic acid
Fc1cnc(F)c(c1)C#N	YLW	2,5-bis(fluoranyl)pyridine-3-carbonitrile
O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4	YLX	buspirone
C[C@@H]1CCN[C@@H]1C(=O)NCCCC[C@@H](N)C(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n3cnc4c(N)ncnc34	YLY	(2r)-2-amino-6-({[(2s,3r)-3-methylpyrrolidin-2-yl]carbonyl}amino)hexanoyl [(2s,3r,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (r)-phosphate
Cn1nc(cc1B(O)OC[C@H](O)CO)C(F)(F)F	YLZ	[(2~{r})-2,3-bis(oxidanyl)propoxy]-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]borinic acid
Nc1ncc(nc1C#N)C#N	YM0	3-azanylpyrazine-2,6-dicarbonitrile
CC(C)C[C@H](NC(=O)OCc1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@@H](C[C@@H]2C=CNC2=O)[C@@H](O)[S](O)(=O)=O	YM1	(1s,2s)-1-hydroxy-2-((s)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((r)-2-oxo-2,3-dihydro-1h-pyrrol-3-yl)propane-1-sulfonic acid
CCO\N=C\c1ccc(OCC[C@@H](C)CCN2CCN(C2=O)c3ccncc3)cc1	YM2	1-[(3s)-5-[4-[(e)-ethoxyiminomethyl]phenoxy]-3-methyl-pentyl]-3-pyridin-4-yl-imidazolidin-2-one
CCOC(=O)c1cnc2[nH]ncc2c1N3CCO[C@@H](CN)C3	YM3	ethyl 4-(2-(aminomethyl)morpholino)-1h-pyrazolo[3,4-b]pyridine-5-carboxylate
CN1CCN(CC1)c2ccc(cc2)c3[nH]c4c(ncc(Br)c4N5CCN(CC5)Cc6cc(C)on6)n3	YM4	6-bromo-7-{4-[(5-methylisoxazol-3-yl)methyl]piperazin-1-yl}-2-[4-(4-methylpiperazin-1-yl)phenyl]-1h-imidazo[4,5-b]pyridine
NC[C@H]1CN(CCO1)c2ncnc3[nH]cc(c4cccc(CO)c4)c23	YM5	(3-{4-[(2s)-2-(aminomethyl)morpholin-4-yl]-7h-pyrrolo[2,3-d]pyrimidin-5-yl}phenyl)methanol
NC[C@@H]1CN(CCO1)c2ncnc3[nH]c4cnccc4c23	YM6	1-[(2r)-4-(9h-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine
N#Cc1cnc(Nc2cc(NCC3CCNCC3)ncn2)cn1	YM7	5-({6-[(piperidin-4-ylmethyl)amino]pyrimidin-4-yl}amino)pyrazine-2-carbonitrile
C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N	YM8	(r)-5-(8-chloroisoquinolin-3-ylamino)-3-(1-(dimethylamino)propan-2-yloxy)pyrazine-2-carbonitrile
Cc1cc(Cl)c(cc1F)c2cc3nc[nH]c3c(c2)C(O)=O	YM9	(5m)-5-(2-chloro-5-fluoro-4-methylphenyl)-1h-benzimidazole-7-carboxylic acid
OC(=O)CN(CCN(CC(O)=O)CC(=O)NCCS)CCN(CC(O)=O)CC(=O)NCCS	YMA	7,10,13-tri(carboxymethyl)-5,15-dioxo-4,7,10,13,16-pentaaza-1,19-dithianonadecane
C[C@H](N1C[C@H](CN2CC(N)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5	YMB	7-[(1~{s})-1-[5-[(3-azanylazetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
Oc1cccc(c1)c2ccc(Nc3cccc4onc(O)c34)cc2	YMC	4-[[4-(3-hydroxyphenyl)phenyl]amino]-1,2-benzoxazol-3-ol
CC(C)C[C@H](NC(=O)OC1CCC(C)(C)CC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O	YMD	(1r,2s)-2-((s)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
OC(=O)c1cc(nc2c(Cl)cccc12)c3ccccc3O	YME	(2p)-8-chloro-2-(2-hydroxyphenyl)quinoline-4-carboxylic acid
C[C@@H](CN)C[C@@H]1CN([C@@H](C)c2cccc3c2[nH]c(C(O)=O)c3c4c[nH]nc4)C(=O)O1	YMF	7-[(1~{s})-1-[(5~{r})-5-[(2~{r})-3-azanyl-2-methyl-propyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-(1~{h}-pyrazol-4-yl)-1~{h}-indole-2-carboxylic acid
CC(C)C[C@H](NC(=O)OC1CCC(C)(C)CC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	YMG	(1s,2s)-2-((s)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CC(C)c1cc(Oc2ccncc2)c(C)cc1NC(=O)c3c(O)nn4ccccc34	YMH	~{n}-(5-methyl-2-propan-2-yl-4-pyridin-4-yloxy-phenyl)-2-oxidanyl-pyrazolo[1,5-a]pyridine-3-carboxamide
Cn1nc(cc1C(O)=O)c2ccc(F)cc2	YMI	3-(4-fluorophenyl)-1-methyl-1h-pyrazole-5-carboxylic acid
CCC[C@@H]1CC[C@H](CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O	YMJ	(1r,2s)-1-hydroxy-2-((s)-4-methyl-2-(((((1s,4s)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Cn1nc(cc1B(OC[C@H](O)CO)c2cc(nn2C)C(F)(F)F)C(F)(F)F	YMK	(2~{r})-3-bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boranyloxypropane-1,2-diol
C[C@@H](CO)C[C@H](C)[C@H](O)[C@@H](C)C(=O)C[P@@H](O)=O	YML	[(3r,4s,5s,7r)-4,8-dihydroxy-3,5,7-trimethyl-2-oxooctyl]phosphonic acid
CCC[C@@H]1CC[C@H](CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	YMM	(1s,2s)-1-hydroxy-2-((s)-4-methyl-2-(((((1s,4s)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
NC(=N)NCc1cccc(I)c1	YMN	iobenguane
CCCC1=CC(=O)n2nc(NCc3ccc(cc3F)c4ccccc4)nc2N1	YMO	(8s)-2-{[(3-fluoro[1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4h)-one
N[C@@H](Cc1ccc(O)cc1)C(=O)N[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	YMP	o-(adenosine-5'-o-yl)-n-(l-tyrosyl)phosphoramidate
COc1ccc(cc1)N2CN(c3ccc(OC)cc3)[Ru]45O[C@@H](C)O[Ru]24O[C@@H](C)O5	YMQ	9,11-bis(4-methoxyphenyl)-3,7-dimethyl-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane
CC1=CC(=O)C=CC1=O	YMR	2-methylcyclohexa-2,5-diene-1,4-dione
CC(C)C[C@H](NC(=O)O[C@@H]1CC[C@H](CC1)c2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O	YMS	(1r,2s)-1-hydroxy-2-((s)-4-methyl-2-(((((1r,4s)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Cc1ccc(c(Cl)c1)c2cc3nn(Cc4ccccc4)cc3c(c2)C(O)=O	YMT	(6m)-2-benzyl-6-(2-chloro-4-methylphenyl)-2h-indazole-4-carboxylic acid
Clc1ccc2C[C@H](Cc2c1)Nc3ncc4CN(Cc4n3)[S](=O)(=O)C5COC5	YMU	n-[(2s)-5-chloro-2,3-dihydro-1h-inden-2-yl]-6-(oxetane-3-sulfonyl)-6,7-dihydro-5h-pyrrolo[3,4-d]pyrimidin-2-amine
CC(C)C[C@H](NC(=O)O[C@@H]1CC[C@H](CC1)c2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O	YMV	(1s,2s)-1-hydroxy-2-((s)-4-methyl-2-(((((1r,4s)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CCn1cc2c3ccc(Cl)cc3N(C(=O)c2n1)c4cccnc4	YMW	7-chloranyl-2-ethyl-5-pyridin-3-yl-pyrazolo[3,4-c]quinolin-4-one
CN1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC6CCOCC6)c2	YMX	entrectinib
CCC[C@H]1CC[C@@H](CC1)COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O	YMY	(1r,2s)-1-hydroxy-2-((s)-4-methyl-2-(((((1s,4s)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
O[C@@H]([C@@H]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F	YMZ	(11r,12s)-mefloquine
Cc1onc(C)c1c2ccc3n([C@@H]4CC[C@@H](CC4)NC(=O)OC(C)(C)C)c(nc3c2)[C@@H]5CCCC(=O)N5c6cccc(c6)C(C)(C)C	YN0	tert-butyl {(1r,4s)-4-[(5m)-2-[(2s)-1-(3-tert-butylphenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1h-benzimidazol-1-yl]cyclohexyl}carbamate
CCC[C@H]1CC[C@@H](CC1)COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O	YN1	(1s,2s)-1-hydroxy-2-((s)-4-methyl-2-(((((1s,4s)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
O=C(\C=C\c1ccc(cc1)C#N)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c4ccc5[nH]nnc5c4	YN2	4-{(1e)-3-[(3ar,8as)-2-(1h-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1h)-yl]-3-oxoprop-1-en-1-yl}benzonitrile
CCC(=O)Nc1ccc(cc1)C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c4ccccc4)C3(C)C	YN3	~{n}-[(1~{s})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[[4-(propanoylamino)phenyl]carbonylamino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide
CCOC(=O)c1cnc2ccc(OCc3ccc(nc3)N4CCNCC4)cc2c1SCCC#N	YN4	ethyl 4-[(2-cyanoethyl)sulfanyl]-6-{[6-(piperazin-1-yl)
CO[C@H]1CC[C@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]5CCCC(=O)N5c6ccc7OCCOc7c6	YN5	(6s)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-{(5m)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4r)-4-methoxycyclohexyl]-1h-benzimidazol-2-yl}piperidin-2-one
NC(=O)[C@@H]1CCN1C(=O)COc2cccc3nsnc23	YN6	(2r)-1-{[(2,1,3-benzothiadiazol-4-yl)oxy]acetyl}azetidine-2-carboxamide
C[C@H]1CN(C)CCN1c2cc(NC(=O)Cn3cc(c4cc(C(N)=O)c(O)c(F)c4F)c5C(=O)N6CCCC6=Nc35)c(Cl)c(F)n2	YN7	5-{(5s)-1-[2-({3-chloro-6-[(2s)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-yl}amino)-2-oxoethyl]-4-oxo-4,6,7,8-tetrahydro-1h-dipyrrolo[1,2-a:2',3'-d]pyrimidin-3-yl}-3,4-difluoro-2-hydroxybenzamide
Cn1cc2c3cc(F)c(Cl)cc3N(C(=O)c2n1)c4cccnc4C5CC5	YN8	7-chloranyl-5-(2-cyclopropylpyridin-3-yl)-8-fluoranyl-2-methyl-pyrazolo[3,4-c]quinolin-4-one
Cc1ccc(cc1)c2ccc(F)cc2COc3ccc(CCC(O)=O)cc3	YN9	3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid
CN1C=Nc2n(CC(=O)Nc3ccncc3Cl)cc(c4ccc(O)c(c4)C#N)c2C1=O	YNA	n-(3-chloropyridin-4-yl)-2-[5-(3-cyano-4-hydroxyphenyl)-3-methyl-4-oxo-3,4-dihydro-7h-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
Cc1cc(OC(F)(F)F)ccc1COC(=O)N2CCn3nc(cc3C2)C(=O)N4CCc5[nH]nnc5C4	YNB	[2-methyl-4-(trifluoromethoxy)phenyl]methyl (8r)-2-(1,4,6,7-tetrahydro-5h-[1,2,3]triazolo[4,5-c]pyridine-5-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4h)-carboxylate
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C	YNC	tetradec-13-ynoic acid-coa thioester
CN1C=Nc2n(CC(=O)Nc3ccncc3Cl)ccc2C1=O	YND	n-(3-chloropyridin-4-yl)-2-(3-methyl-4-oxo-3,4-dihydro-7h-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide
Cn1nc(C)c(Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5)c1C	YNE	2-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,4-oxadiazole
CCCCNC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S](N)(=O)=O	YNF	~{n}-butyl-4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzamide
COc1c(O)c2N(CCc2c3cc([nH]c13)C(=O)N4CCc5c6cc([nH]c6c(OC)c(O)c45)C(=O)N7C[C@@H](Cn8cnc(N)c9ncnc89)c%10c7cc(O)c%11[nH]cc(C)c%10%11)C(N)=O	YNG	7-{7-[(1r)-1-{[(4p)-6-amino-3h-purin-3-yl]methyl}-5-hydroxy-8-methyl-1,6-dihydropyrrolo[3,2-e]indole-3(2h)-carbonyl]-4-hydroxy-5-methoxy-1,6-dihydropyrrolo[3,2-e]indole-3(2h)-carbonyl}-4-hydroxy-5-methoxy-1,6-dihydropyrrolo[3,2-e]indole-3(2h)-carboxamide
CCN1CCN(CC1)c2ccc(cc2NC(=O)COc3ccc(C)cc3C)C(=O)OC	YNH	methyl 3-[2-(2,4-dimethylphenoxy)ethanoylamino]-4-(4-ethylpiperazin-1-yl)benzoate
COc1cc(ncn1)c2cnc(COc3cc(Cl)c(cc3C(C)(C)C)C#N)n2C	YNI	5-tert-butyl-2-chloro-4-{[(5m)-5-(6-methoxypyrimidin-4-yl)-1-methyl-1h-imidazol-2-yl]methoxy}benzonitrile
CCCC[C@]1(Cc2cc(OCCCCCCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3	YNJ	7-{[(2s)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1h-inden-5-yl]oxy}heptanoic acid
CC1(C)CC[C@@H](CN1)Nc2ncc(c(n2)c3c[nH]c4c3ccc(C#N)c4[P](C)(C)=O)C(F)(F)F	YNK	7-dimethylphosphoryl-3-[2-[[(3~{s})-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1~{h}-indole-6-carbonitrile
NCCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13	YNL	(5m)-1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2h-1,4-benzodiazepin-2-one
CN[C@@H](Cc1ccc(O)cc1)C(O)=O	YNM	n-methyl-l-tyrosine
CCCc1c(O)c(ccc1OC[C@@H](O)COc2ccc3C(=O)C=C(Oc3c2CCC)C(O)=O)C(C)=O	YNN	7-[(2r)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propyl-4h-1-benzopyran-2-carboxylic acid
CO[C@H]1[C@H](O[C@H](CO)[C@H](O)[C@@H]1n2cc(nn2)c3scc(Cl)n3)Sc4cc(Br)cnc4C#N	YNO	5-bromanyl-3-[(2~{r},3~{r},4~{s},5~{r},6~{r})-4-[4-(4-chloranyl-1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-oxan-2-yl]sulfanyl-pyridine-2-carbonitrile
COc1ccc(C[C@@H]2NC(=O)/C=C/C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)[C@H](C)[C@H]3O[C@@H]3c4ccccc4)cc1Cl	YNP	cryptophycin 1
NC(=O)c1cccc2[nH]c(nc12)c3cccc(c3)C(=O)N4CCn5c(C4)nnc5C(F)(F)F	YNQ	(2p)-2-{3-[(4r)-3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8h)-carbonyl]phenyl}-1h-benzimidazole-4-carboxamide
Cn1c(COc2cc(Cl)c(cc2C(C)(C)C)C#N)ncc1c3cc(on3)C4COC4	YNR	5-tert-butyl-2-chloro-4-({(5m)-1-methyl-5-[5-(oxetan-3-yl)-1,2-oxazol-3-yl]-1h-imidazol-2-yl}methoxy)benzonitrile
Cc1cc(C)cc(Nc2cccc(n2)c3n(nnc3C)C4CCN(CC4)C(N)=N)c1	YNS	4-{5-[6-(3,5-dimethylanilino)pyridin-2-yl]-4-methyl-1h-1,2,3-triazol-1-yl}piperidine-1-carboximidamide
C[C@@H]1NC(C)(C)CO[C@@]1(O)c2cccc(Cl)c2	YNT	radafaxine
COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]34O[C@@H]3C[C@@]5(C)[C@@H](CC[C@@]56CCC(=O)O6)[C@H]14	YNU	eplerenone
C[C@]12CC[C@H]3[C@@H]([C@H](C\C=C/C[C@@H]4CC5=CC(=O)CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](O)CC[C@H]7[C@H]46)CC8=CC(=O)CC[C@]38C)[C@@H]1CC[C@@H]2O	YNV	17alpha-hydroxy-7alpha-[(2z)-4-(17beta-hydroxy-3-oxo-8alpha-androst-4-en-7beta-yl)but-2-en-1-yl]-8alpha,10alpha,13alpha,14beta-androst-4-en-3-one
Cc1ccc(c(Cl)c1)c2cc3[nH]c(NCc4ccccc4)nc3c(c2)C(O)=O	YNW	(6m)-2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1h-benzimidazole-4-carboxylic acid
FC(F)(F)Oc1ccc(/C=C/C(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1	YNX	(2e)-1-[(3ar,6as)-5-(1h-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1h)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
COC(=O)c1[nH]c2c(O)cc3N(C[C@@H](Cn4cnc(N)c5ncnc45)c3c2c1)C(=O)c6[nH]c7c(c6)cc(OC)c(OC)c7OC	YNY	methyl (8r)-8-{[(4p)-6-amino-3h-purin-3-yl]methyl}-4-hydroxy-6-(5,6,7-trimethoxy-1h-indole-2-carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1c3csc(n3)C(C)(C)C	YNZ	(2s)-n~1~-[(4p)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide
Cn1nc(COc2ccccc2)c(c1C)c3cccc4c(CCCOc5cccc6ccccc56)c([nH]c34)C(=O)C(O)O	YO0	1-[7-[1,5-dimethyl-3-(phenoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{h}-indol-2-yl]-2,2-bis(oxidanyl)ethanone
Nc1cc(N)c(cc1N=Nc2ccc(cc2)[S](=O)(=O)Nc3sccn3)N=Nc4ccc(cc4)[S](=O)(=O)Nc5sccn5	YO1	4-(2-{2,4-diamino-5-[2-(4-{[(2e)-1,3-thiazolidin-2-ylidene]sulfamoyl}phenyl)hydrazinyl]phenyl}hydrazinyl)-n-[(2s)-1,3-thiazolidin-2-yl]benzene-1-sulfonamide
CCn1ccc2c(OC(C)C)cc(cc12)C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7[nH]nnc7c6	YO2	[(3ar,3bs,6ar,6bs)-5-(1h-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1h)-yl]{1-ethyl-4-[(propan-2-yl)oxy]-1h-indol-6-yl}methanone
CN1C=C\C(=C/C=C/c2oc3ccccc3[n+]2C)c4ccccc14	YO3	yo3-biotin
C[C@@H](Nc1ccccc1C(O)=O)c2cc(C)cc3C(=O)C(=C(Oc23)N4CCC(C)(C)CC4)C	YO4	2-({(1r)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4h-1-benzopyran-8-yl]ethyl}amino)benzoic acid
OC[C@H]1O[C@@H](C[P](O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	YO5	(1r)-1,5-anhydro-1-(phosphonomethyl)-d-glucitol
OC(=O)Cc1csc(Nc2ccc(F)cc2)n1	YO6	[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[C@H]4O[C@@H]([C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O	YO7	[(2r,3s,4r,5r)-5-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2r,3s,4r,5r,6s)-6-[(1r)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl dihydrogen diphosphate (non-preferred name)
Cn1c(COc2cc(Cl)c(cc2C(C)(C)C)C#N)ncc1C(=O)NC3C[S](=O)(=O)C3	YO8	2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-n-(1,1-dioxo-1lambda~6~-thietan-3-yl)-1-methyl-1h-imidazole-5-carboxamide
Cc1cc(/C=C/C#N)cc(C)c1N2C(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23	YO9	4-[(9-{4-[(e)-2-cyanoethenyl]-2,6-dimethylphenyl}-8-oxo-8,9-dihydro-7h-purin-2-yl)amino]benzonitrile
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@H](N)CS	YOA	5'-{[(2r,3s)-3-amino-2-({2-[(n-{(2r)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-sulfanylbutane-1-sulfonyl]amino}-5'-deoxyadenosine
CCCC1=CC(=O)n2nc(NCc3cc(ccc3Cl)c4ccncc4)nc2N1	YOB	(8s)-2-({[2-chloro-5-(pyridin-4-yl)phenyl]methyl}amino)-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4h)-one
Fc1cc(ccc1COC(=O)N2CCC3(CC2)CN(C3)C(=O)[C@H]4CCc5[nH]nnc5C4)C(F)(F)F	YOC	[2-fluoro-4-(trifluoromethyl)phenyl]methyl 2-[(5s)-4,5,6,7-tetrahydro-1h-benzotriazole-5-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CSC[C@]12C[C@@H]3C[C@](C1)(C[C@@](C3)(C2)c4ccccc4)C(=O)N[C@H]5CC[C@H](N)CC5	YOD	(1r,3s,5s,7s)-n-[(1r,4r)-4-aminocyclohexyl]-3-[(methylsulfanyl)methyl]-5-phenyladamantane-1-carboxamide
Oc1ccc2C[C@@H]3N(CC[C@]45[C@H](Oc1c24)C(=O)CC[C@@]35O)CC6CC6	YOE	nalterxone
N[C@@H](Cc1ccc(O)c(F)c1)C(O)=O	YOF	3-fluorotyrosine
CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)CO	YOG	1,3-dihydroxypropan-2-yl (9z)-octadec-9-enoate
COc1cc2nc(NCCCCCN(C)C)nc(NCCCCCCN(C)C)c2cc1OC	YOH	n~4~-[6-(dimethylamino)hexyl]-n~2~-[5-(dimethylamino)pentyl]-6,7-dimethoxyquinazoline-2,4-diamine
Clc1cc(Cl)c2C[C@H](Cc2c1)Nc3ncc(cn3)C(=O)N4CCC45COC5	YOI	(2-{[(2r)-4,6-dichloro-2,3-dihydro-1h-inden-2-yl]amino}pyrimidin-5-yl)(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc(F)c(c4)c5ccc(Oc6[nH]nnc6C(O)=O)cc5)c7scc(n7)C(O)=O)cc1F	YOJ	5-[(5'-{1-(4-carboxy-1,3-thiazol-2-yl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1h-pyrazol-3-yl}-2'-fluoro[1,1'-biphenyl]-4-yl)oxy]-1h-1,2,3-triazole-4-carboxylic acid
OC(=O)CCc1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]35Oc6ccccc6C=[N+]25	YOK	[[2,2'-[4-carboxyethyl-1,2-phenylenebis(nitrilomethylidyne)]bis[phenolato]](2-)-n,n',o,o']-iron
OC(=O)c1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]35Oc6ccccc6C=[N+]25	YOL	[[2,2'-[4-carboxy-1,2-phenylenebis(nitrilomethylidyne)]bis[phenolato]](2-)-n,n',o,o']-iron
O1c2ccccc2C=[N+]3c4ccccc4[N+]5=Cc6ccccc6O[Fe@]135	YOM	2,2'-[1,2-phenylenebis(nitrilomethylidyne)]bis[phenolato]](2-)-n,n',o,o']-iron
COc1cc(cc(c1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC3)C4CCN(C)CC4	YOO	3-methoxy-5-(1-methylpiperidin-4-yl)-n-[4-(pyrrolidine-1-sulfonyl)phenyl]benzamide
N[C@H](CO)CC1=CC=CNC1=O	YOP	3-[(2s)-2-amino-3-hydroxypropyl]pyridin-2(5h)-one
C[S](=O)(=O)c1cc(Cl)cc(COC(=O)N2CCC3(CC2)CN(C3)C(=O)c4ccc5[nH]nnc5c4)c1	YOQ	[3-chloro-5-(methanesulfonyl)phenyl]methyl 2-(1h-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
Cc1ccccc1[C@@H]2NC(=O)c3cc(NC4COC4)cc(NC(=O)c5csc6ccccc56)c23	YOR	n-{(3s)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1h-isoindol-4-yl}-1-benzothiophene-3-carboxamide
COc1ccc(F)cc1c2ccnc3[nH]c(cc23)C4=CCN(CC4)[C@H]5CC[C@@H](CC5)CC(O)=O	YOS	[(1r,4r)-4-{4-[4-(5-fluoro-2-methoxyphenyl)-1h-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2h)-yl}cyclohexyl]acetic acid
O=C1CC[C@H](N2Cc3cc(Nc4noc5ccccc45)ccc3C2=O)C(=O)N1	YOT	(3s)-3-{5-[(1,2-benzoxazol-3-yl)amino]-1-oxo-1,3-dihydro-2h-isoindol-2-yl}piperidine-2,6-dione
CN(C)CCc1ccc(NC2=C(Cl)C(=O)N(C)N=C2)cc1	YOV	4-chloro-5-{4-[2-(dimethylamino)ethyl]anilino}-2-methylpyridazin-3(2h)-one
O=C(COCCc1[nH]nnc1)N2Cc3cnc(NC4Cc5ccccc5C4)nc3C2	YOW	1-{2-[(2,3-dihydro-1h-inden-2-yl)amino]-5,7-dihydro-6h-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[2-(1h-1,2,3-triazol-5-yl)ethoxy]ethan-1-one
Ic1cccc2c1[nH]c(C3CCCC3)c2C#N	YOX	2-cyclopentyl-7-iodanyl-1~{h}-indole-3-carbonitrile
CCCCCCCCCCCC[C@@H]1O[C@@H]2O[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@@H]2O1	YOY	[[(2s,3as,5s,6r,6as)-2-dodecyl-6-oxidanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-oxidanyl-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
N[C@@]1(O)CC[C@H](N(C1)C=O)C(=O)NC2CCNCC2	YOZ	(2s,5r)-5-amino-1-formyl-5-hydroxy-n-(piperidin-4-yl)piperidine-2-carboxamide
Cc1oc(nn1)c2cccc(c2)C3=Nc4ccc(cc4NC(=O)C3)c5ccccc5F	YP0	(4m,8p)-8-(2-fluorophenyl)-4-[(3p)-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-dihydro-2h-1,5-benzodiazepin-2-one
CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc3cccc(Cl)c3C#N	YP1	2-chloro-6-[(2r)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile
OC(=O)CN1C(=O)c2ccc(cc2C1=O)C(O)=O	YP2	2-(2-hydroxy-2-oxoethyl)-1,3-bis(oxidanylidene)isoindole-5-carboxylic acid
Oc1ccc(Br)cc1C(=O)NCc2ccc3ncccc3c2	YP3	5-bromo-2-hydroxy-n-[(quinolin-6-yl)methyl]benzamide
C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c2cccc3ccccc23	YP4	n-[(1r)-1-(naphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
C[C@@]1(O)C[C@@]2(CCN2C(=O)c3cnc(N[C@@H]4Cc5ccc(Cl)cc5C4)nc3)C1	YP5	(2-{[(2s)-5-chloro-2,3-dihydro-1h-inden-2-yl]amino}pyrimidin-5-yl)[(4s,6s)-6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl]methanone
Fc1cccc(OCC(=O)Nc2scc(n2)c3ccccn3)c1	YP6	2-(3-fluoranylphenoxy)-~{n}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide
Cn1ccc(n1)c2ccc(Cl)c(CNc3nn4C(=O)C=C(Cc5ccccc5)Nc4n3)c2	YP8	(8s)-5-benzyl-2-({[(5p)-2-chloro-5-(1-methyl-1h-pyrazol-3-yl)phenyl]methyl}amino)[1,2,4]triazolo[1,5-a]pyrimidin-7(4h)-one
COc1cc(cc2ccccc12)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6[nH]nnc6c5	YP9	[(3as,6as)-5-(1h-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1h)-yl](4-methoxynaphthalen-2-yl)methanone
CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c4ccccc24)cc1)C(O)=O	YPA	(s)-3-(4-(2-carbazol-9-yl-ethoxy)-phenyl)-2-ethoxy-propionic acid
CCN1C(=O)NC(=O)C2=C1NC(=C3[C@H]2c4ccc(C)cc4OCCOc5ccccc5COC3=O)C	YPB	(4bs)-1-ethyl-7,20-dimethyl-4b,10,11,21-tetrahydro-2h,17h-dibenzo[12',13':5',6'][1,4,8]trioxacyclotridecino[11',10':4,5]pyrido[2,3-d]pyrimidine-2,4,19(1h,3h)-trione
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CSC[C@@H](NC(=O)CCCCCCCCCCCCCC)C(O)=O)OC(=O)CCCCCCCCCCCC	YPC	s-[(2s)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl]-n-pentadecanoyl-d-cysteine
Cc1oncc1C(/O)=C(C#N)/C(=O)Nc2ccc(cc2)[S](=O)(=O)c3ccc(Cl)cc3	YPD	(2z)-n-[4-(4-chlorobenzene-1-sulfonyl)phenyl]-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
OCCC#Cc1ccc2ccc3ccc(C#CCCO[P](O)(O)=O)c4ccc1c2c34	YPE	4-[8-(4-hydroxybut-1-yn-1-yl)pyren-1-yl]but-3-yn-1-yl dihydrogen phosphate
OCCC#Cc1ccc2ccc3ccc(cc3c2c1)C#CCCO[P](O)(O)=O	YPF	4-[6-(4-oxidanylbut-1-ynyl)phenanthren-3-yl]but-3-ynyl dihydrogen phosphate
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3CN(C[C@H]3OC[C@@H](O)[P](O)(O)=O)C(=O)CC[P](O)(O)=O	YPG	[3-[(3~{r},4~{r})-3-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-4-[(2~{s})-2-oxidanyl-2-phosphono-ethoxy]pyrrolidin-1-y l]-3-oxidanylidene-propyl]phosphonic acid
OC1CCN(CCOc2ccc(cc2)c3oc4ncnc(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)c4c3)CC1	YPH	1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
FC(F)(F)COc1nc(cc2ccccc12)C(=O)N3C[C@@H]4[C@H]5CN(C[C@H]5[C@@H]4C3)C(=O)c6ccc7[nH]nnc7c6	YPI	[(3ar,3br,6as,6bs)-5-(1h-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1h)-yl][1-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]methanone
CC(C)c1cnn2c(NC3CCN(CC3)C(=O)O[C@H]4CCN(C4)C(=O)CCCN(C)C)cc(C)nc12	YPK	[(3s)-1-[4-(dimethylamino)butanoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
Cn1cc(cn1)c2cccc(CNC(=O)c3cc(Br)ccc3O)c2	YPL	5-bromo-2-hydroxy-n-{[(3m)-3-(1-methyl-1h-pyrazol-4-yl)phenyl]methyl}benzamide
N[C@H]1CC[C@@H](CC1)NC(=O)C23CC4C[C@](C2)(C[C@@](C4)(C3)c5ccccc5)c6ccccc6	YPM	(1s,3r,5s,7s)-n-[(1r,4r)-4-aminocyclohexyl]-3,5-diphenyladamantane-1-carboxamide
OCCSc1ccc(Cl)cn1	YPN	2-[(5-chloro-2-pyridyl)sulfanyl]ethanol
CC(=O)Nc1ccc(cc1N)C(=O)CCc2ccc(cc2)C(F)(F)F	YPO	n-(2-amino-4-{3-[4-(trifluoromethyl)phenyl]propanoyl}phenyl)acetamide
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]([C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O)c3ccccc3)C(=O)C1=O	YPP	hydrolyzed piperacillin
FC(F)(F)CCC(=O)N1CCC2(CC1)CC(=NO2)C(F)(F)F	YPQ	4,4,4-tris(fluoranyl)-1-[3-(trifluoromethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
COc1ccc2c(O[C@H]3CN[C@@H](C3)C(O)=O)cc(nc2c1)c4ccccc4	YPR	(4r)-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-l-proline
CCOC[C@]12C[C@@H]3C[C@](C1)(C[C@@](C3)(C2)c4ccccc4)C(=O)N[C@H]5CC[C@H](N)CC5	YPS	(1r,3s,5r,7r)-n-[(1r,4r)-4-aminocyclohexyl]-3-(ethoxymethyl)-5-phenyladamantane-1-carboxamide
[I-]|[Pt++](|[I-])(N)N	YPT	cis-diamino(diiodo)platinum
Cn1cc(cn1)c2ccc(F)c(CNC(=O)c3cc(Br)ccc3O)c2	YPU	5-bromo-n-{[(5p)-2-fluoro-5-(1-methyl-1h-pyrazol-4-yl)phenyl]methyl}-2-hydroxybenzamide
CCCCc1ccc(N[S](=O)(=O)c2ccc(O)c(c2)C(O)=O)cc1	YPV	5-[(4-butylphenyl)sulfamoyl]-2-hydroxybenzoic acid
CNC(=O)c1ccc(F)cc1[C@@H](C)Oc2nc(cnc2N)c3cccnc3OC	YPW	2-[(1r)-1-{[3-amino-6-(2-methoxypyridin-3-yl)pyrazin-2-yl]oxy}ethyl]-4-fluoro-n-methylbenzamide
N[C@@H](CC1=C/C(=N/Nc2ccccc2)C(=CC1=O)O)C(O)=O	YPZ	3-[(3z)-4-hydroxy-6-oxo-3-(2-phenylhydrazinylidene)cyclohexa-1,4-dien-1-yl]-l-alanine
N[S](=O)(=O)C1(F)CCN(CC1)C(=O)N2CC3=C(C2)CN(C3)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6	YQ0	1-[5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1h)-carbonyl]-4-fluoropiperidine-4-sulfonamide
CCCCC[N](CCCCC)(CCCCC)CCCCC	YQ1	1-(tripentyl-$l^{4}-azanyl)pentane
C[C@@H](Nc1ccccc1C(O)=O)c2cc(C)c[n+]3C(=O)CC(=Nc23)N4CCCCC4	YQ2	2-[[(1~{r})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{h}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
Cc1ccc(c(Cl)c1)c2cc3ncn(Cc4ccncc4)c3c(c2)C(O)=O	YQ3	(5m)-5-(2-chloro-4-methylphenyl)-1-[(pyridin-4-yl)methyl]-1h-benzimidazole-7-carboxylic acid
CCCC[N](CCCC)(CCCC)Cc1ccc(cc1)[C@H](O)c2ccccc2	YQ4	(~{r})-phenyl-[4-[(tributyl-$l^{4}-azanyl)methyl]phenyl]methanol
Cc1nnn(Cc2cc(ccc2CCC(=O)N3CC4=C(C3)CN(C4)C(=O)c5ncc(cc5F)[S](N)(=O)=O)C(F)(F)F)n1	YQ5	5-fluoro-6-[5-(3-{2-[(5-methyl-2h-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1h)-carbonyl]pyridine-3-sulfonamide
Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccncc4C	YQ7	(4r,10ap)-8-chloro-2-methyl-9-(3-methylpyridin-4-yl)[1,2,4]triazolo[1,5-c]quinazolin-5(6h)-one
COc1cc2ncnc3N(C(=Cc(c1OC)c23)C)c4ccc(Cl)cc4	YQ8	4-(4-chlorophenyl)-7,8-dimethoxy-5-methyl-4h-pyrido[2,3,4-de]quinazoline
FC(F)(F)COc1ncc(cc1C2CC2)C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7[nH]nnc7c6	YQ9	[(3ar,3bs,6ar,6bs)-5-(1h-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1h)-yl][5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanone
O[C@@H]1CC(=C(N=C1)C(O)=O)C(O)=O	YQA	5-hydroxy,-4,5-dihydroquinolinate
C[C@@H](Nc1ccccc1C(O)=O)C2=CC(=CN3C(=O)C(=C(N=C23)N4CCCCC4)C#N)C	YQB	(3s)-9-[(1r)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium
Cn1ccc(n1)c2ccc(Cl)c(CNc3nn4C(=O)C=C(CCc5ccccc5)Nc4n3)c2	YQC	(8s)-2-({[(5p)-2-chloro-5-(1-methyl-1h-pyrazol-3-yl)phenyl]methyl}amino)-5-(2-phenylethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4h)-one
Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccc(N[S](C)(=O)=O)cc4C	YQD	n-{4-[(4s,10ap)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}methanesulfonamide
Fc1ccc(cc1)C2CCN(CC2)C(=O)CCC(F)(F)F	YQF	4,4,4-tris(fluoranyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]butan-1-one
Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccc(N[S](=O)(=O)c5[nH]ccn5)cc4C	YQG	n-{4-[(4s,10ap)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}-1h-imidazole-2-sulfonamide
CC(=O)c1ccc(NC(=O)/C(C#N)=C(O)/c2cnoc2C)cc1	YQH	(2z)-n-(4-acetylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CC[C@H](NC(=O)c1cc[nH]n1)C(O)=O	YQI	(2~{s})-2-(1~{h}-pyrazol-3-ylcarbonylamino)butanoic acid
COc1cc2nc(NCCCN(C)C)nc(N3CCC(C3)N(C)C)c2cc1OC	YQJ	n~3~-{4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxyquinazolin-2-yl}-n~1~,n~1~-dimethylpropane-1,3-diamine
CC1=C(O)C(=C\N=C(C[C@@]2(O)C(=O)Nc3ccccc23)C(O)=O)/C(=CN1)CO[P](O)(O)=O	YQK	(2~{e})-2-[(~{z})-[2-methyl-3-oxidanyl-5-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]-1~{h}-pyridin-4-ylidene]methyl]imino-3-[(3~{s})-3-oxidanyl-2-oxidanylidene-1~{h}-indol-3-yl]propanoic acid
Cc1ccc(c(Cl)c1)c2cc3[nH]c(CN4CCOCC4)nc3c(c2)C(O)=O	YQL	(6m)-6-(2-chloro-4-methylphenyl)-2-[(morpholin-4-yl)methyl]-1h-benzimidazole-4-carboxylic acid
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(F)cc(NC(=O)CN5CCCC5)c(O)c4C(=C3C(=O)[C@]2(O)C(=C(C(N)=O)C1=O)O)O	YQM	eravacycline
CC(C)(C)c1ccc(cc1)N([C@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)[C@H]4C=NC(=O)NC4=O	YQN	~{n}-(4-~{tert}-butylphenyl)-~{n}-[(1~{s})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2,6-bis(oxidanylidene)-5~{h}-pyrimidine-5-carboxamide
Clc1ccc(c(Cl)c1)C2=NO[C@@]3(CCC(=O)NC3=O)C2	YQO	(5s)-3-(2,4-dichlorophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
N[C@@H](CC[S](=C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O)C(O)=O	YQP	(2~{s})-2-azanyl-4-[[(2~{s},3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-$l^{3}-sulfanyl]butanoic acid
OC(=O)Cc1csc(Nc2cccc(CNC(=O)c3cc(Br)ccc3O)c2)n1	YQQ	(2-{3-[(5-bromo-2-hydroxybenzamido)methyl]anilino}-1,3-thiazol-4-yl)acetic acid
C[C@H](N1C[C@@]2(C[C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5cnn(C)c5	YQR	7-[(1~{s})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(1-methylpyrazol-4-yl)-1~{h}-indole-2-carboxylic acid
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](S)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O	YQS	[[(2~{r},3~{s},5~{r})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl] phosphono hydrogen phosphate
[nH]1cc(c2ccncc2)c3cc4ccncc4cc13	YQT	3-pyridin-4-yl-1~{h}-pyrrolo[3,2-g]isoquinoline
Cc1ccc(c(Cl)c1)c2cc3ncn(CCc4ccccc4)c3c(c2)C(O)=O	YQU	(5m)-5-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)-1h-benzimidazole-7-carboxylic acid
CCC(=O)N1C[C@@H]2C[C@H]1CN2[S](=O)(=O)c3ccc(cc3)N4C[C@](CN5CC[C@@H](CC5)[C@](CN6CCC6)([C@H]7CCC[C@@H]7NC(=O)OC)c8cccc(F)c8)(C4)OC	YQV	methyl {(1s,2r)-2-[(1s)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-{1-[(3-methoxy-1-{4-[(1s,4s)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}ethyl]cyclopentyl}carbamate
C[C@H](N1C[C@]2(C[C@@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4C5=CC(=O)NN=C5	YQW	7-[(1~{s})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-oxidanylidene-1~{h}-pyridazin-4-yl)-1~{h}-indole-2-carboxylic acid
OC(=O)CCCCCC(=O)C(O)=O	YQX	2-oxidanylideneoctanedioic acid
NCC1(O)CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F	YQY	[3-(aminomethyl)-3-oxidanyl-azetidin-1-yl]-[3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]phenyl]methanone
CCCC1=CC(=O)n2nc(NCc3ccc(cc3)c4ccccc4)nc2N1	YQZ	(8r)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4h)-one
CN(C)C(=O)c1cc2cnc(Nc3ccc(cc3)c4csc5C(=O)C=C(Oc45)N6CCOCC6)nc2n1C7CCCC7	YR0	7-cyclopentyl-n,n-dimethyl-2-({4-[5-(morpholin-4-yl)-7-oxo-7h-thieno[3,2-b]pyran-3-yl]phenyl}amino)-7h-pyrrolo[2,3-d]pyrimidine-6-carboxamide
OC(=O)c1cc(ccc1O)N2[C@@H](c3ccc(cc3)[N+]([O-])=O)C(=C(O)C2=O)C(=O)c4ccccc4	YR1	2-hydroxy-5-[(5s)-3-hydroxy-5-(4-nitrophenyl)-2-oxo-4-(phenylcarbonyl)-2,5-dihydro-1h-pyrrol-1-yl]benzoic acid
N[C@@H]1c2ccccc2OC13CCN(CC3)c4cnc5c([nH]nc5N6CCCc7ncccc67)n4	YR2	(3r)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2h)-yl)-1h-pyrazolo[3,4-b]pyrazin-6-yl]-3h-spiro[[1]benzofuran-2,4'-piperidin]-3-amine
CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2	YR3	(2s)-3-{4-[1-ethyl-1-(4-{[(2r)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol
CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(O[C@@H](CO)CCO)c(C)c2	YR4	(2r)-2-{4-[3-(4-{[(2r)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4-diol
Cc1ncc(CO[P](O)(O)=O)c(CNc2cc(F)cc(c2)C(O)=O)c1O	YR5	3-fluoro-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]benzoic acid
Cc1oncc1\C(O)=C(/C#N)C(=O)Nc2ncc(c(n2)c3cccc(F)c3)[S](C)(=O)=O	YR6	(2z)-2-cyano-n-[(4p)-4-(3-fluorophenyl)-5-(methanesulfonyl)pyrimidin-2-yl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(N[C@H]3CC[C@H](O)CC3)n1	YR7	2-(butylamino)-n-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide
C[C@H](OCC1CCNCC1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4	YR8	3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{s})-1-(piperidin-4-ylmethoxy)ethyl]-1~{h}-indole-2-carboxylic acid
CC(=O)NCCc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2cccc(Br)c2	YR9	n-[2-[4-[(3-bromophenyl)carbamoylsulfamoyl]phenyl]ethyl]ethanamide
NC(=O)CCNCc1ccc(c(Cl)c1)c2ccccc2	YRA	3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanamide
CC[C@H](C)C[C@@H]1NC(=O)[C@H]([C@H](O)C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H]2CCCCN2C(=O)[C@H](C)N(C)C1=O)[C@H](O)C(C)C)[C@@H](C)CC	YRB	(3r,6r,9s,12s,15s,18s,20r,24ar)-6-[(2s)-butan-2-yl]-3,12-bis[(1r)-1-hydroxy-2-methylpropyl]-8,9,11,17,18-pentamethyl-15-[(2s)-2-methylbutyl]hexadecahydropyrido[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosine-1,4,7,10,13,16,19(21h)-heptone
C[C@H](N1C[C@]2(C[C@@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc6C(=O)NCc6c5	YRC	7-[(1~{s})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)-1~{h}-indole-2-carboxylic acid
CCCCCC(=O)NC1=C2SSC=C2N(C)C1=O	YRD	~{n}-(4-methyl-5-oxidanylidene-[1,2]dithiolo[4,3-b]pyrrol-6-yl)hexanamide
O=C1CCCN1[C@H]2Cc3cccc(OCCCC[C@H](NC(=O)[C@H](CCN4CCOCC4)NC2=O)C(=O)NC5CCCC5)c3	YRE	(7s,10s,13s)-n-cyclopentyl-10-[2-(morpholin-4-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide
C[C@H](N1C[C@@H](CN2CC(N)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(F)c5	YRF	7-[(1~{s})-1-[5-[(3-azanylazetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylamino)phenyl]-1~{h}-indole-2-carboxylic acid
OC(=O)[C@H](Cc1ccccc1)Oc2ccc(Cl)cc2	YRG	(2s)-2-(4-chlorophenoxy)-3-phenylpropanoic acid
CCCCCC(=O)NC1=C2SSC=C2NC1=O	YRH	~{n}-(5-oxidanylidene-4~{h}-[1,2]dithiolo[4,3-b]pyrrol-6-yl)hexanamide
CO[C@@H]1CC[C@@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]5CCCC(=O)N5c6ccc(Br)c(Br)c6	YRI	(6s)-1-(3,4-dibromophenyl)-6-{(5m)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4r)-4-methoxycyclohexyl]-1h-benzimidazol-2-yl}piperidin-2-one
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)[n+]2cccc(CNC(=O)Nc3ccc(cc3)[N+]([O-])=O)c2	YRJ	3-({[(4-nitrophenyl)carbamoyl]amino}methyl)-1-(5-o-phosphono-beta-d-ribofuranosyl)pyridin-1-ium
COc1cc(cnc1O)c2c([nH]c3c(cccc23)[C@H](C)N4C[C@]5(C[C@@H](CN)C5)OC4=O)C(O)=O	YRK	7-[(1~{s})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-methoxy-6-oxidanyl-pyridin-3-yl)-1~{h}-indole-2-carboxylic acid
OCCc1ccc(O)cc1	YRL	4-(2-hydroxyethyl)phenol
CC1(C)CN(CC[C@]12NC(=O)NC2=O)c3cc(cc4cncn34)C(F)(F)F	YRM	(5s)-6,6-dimethyl-8-[(4s)-7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CC(C)(C)CCC1=C(NC(=O)NC1=O)C(O)=O	YRO	5-(3,3-dimethylbutyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
C[C@H]([C@H]1[C@@H]2C[C@H](C[C@H]12)n3cnc4cc(F)c(F)cc34)C(=O)Nc5ccc(Cl)cc5	YRP	(2r)-n-(4-chlorophenyl)-2-[(1r,3s,5s,6r)-3-(5,6-difluoro-1h-benzimidazol-1-yl)bicyclo[3.1.0]hexan-6-yl]propanamide
C[C@@H](CO)[P](O)(O)=O	YRQ	[(2s)-1-hydroxypropan-2-yl]phosphonic acid
O[C@H]1CCN[C@@H]1CO[P](O)(O)=O	YRR	3-hydroxy-pyrrolidin-2-ylmethyl-monophosphate group
C[C@H](N1C[C@@]2(C[C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(N[S](=O)(=O)C6COC6)c(F)c5	YRT	7-[(1~{s})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoranyl-4-(oxetan-3-ylsulfonylamino)phenyl]-1~{h}-indole-2-carboxylic acid
Cc1cccc(CSC[C@H](N)C(O)=O)c1	YRV	s-[(3-methylphenyl)methyl]-l-cysteine
NC(=O)c1ccncc1N	YRW	3-aminopyridine-4-carboxamide
C[C@H](N1C[C@H](CN2CC(C)(N)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5	YRX	7-[(1~{s})-1-[5-[(3-azanyl-3-methyl-azetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
C1CNC[C@H](C1)Nc2nc3ccnn3c4NCCc24	YRZ	n-[(3s)-piperidin-3-yl]-7,8-dihydro-6h-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidin-5-amine
O[P](O)(=O)C(Nc1cc(ccn1)c2ccc(OC3CC3)cc2)[P](O)(O)=O	YS1	[({4-[4-(cyclopropyloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis(phosphonic acid)
C[C@H](CCCO)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3	YS2	(1r,3r,7e,17beta)-17-[(2r)-5-hydroxypentan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
C[C@H](CCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3C[C@@H](O)C(=C)[C@H](O)C3	YS3	(1r,3r,7e,17beta)-17-[(2r)-5-hydroxy-5-methylhexan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
CC(C)Oc1ccc(cc1)c2ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c2	YS4	[({4-[4-(propan-2-yloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis(phosphonic acid)
CCCC[C@@H](CC(O)(CC)CC)[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3	YS5	(1r,3r,7e,17beta)-17-[(2r,3s)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
NC(=S)Nc1ccncc1	YS6	1-pyridin-4-ylthiourea
CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@@H](CC[C@H]3N)CNCc4c(O)c(C)ncc4CO[P](O)(O)=O)[C@@H]2O	YS7	(1r,2s,3s,4r,6s)-4,6-diamino-3-{[3-deoxy-4-c-methyl-3-(methylamino)-beta-l-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-d-erythro-hexopyranoside
CC(C)[C@H](O)[P](O)(O)=O	YS8	[(1r)-1-hydroxy-2-methylpropyl]phosphonic acid
CCCC[C@@H](CCC(C)(C)O)[C@@H](C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3	YS9	(1r,3r,7e,17beta)-17-[(2r,3s)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	YSA	5'-o-[n-(l-tyrosyl)sulfamoyl]adenosine
C[C@H](N1C=C(CCC2(N)CC2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5	YSB	7-[(1~{s})-1-[5-[2-(1-azanylcyclopropyl)ethyl]-2-oxidanylidene-1,3-oxazol-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N	YSC	[(2~{r},3~{s},4~{r},5~{r})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{n}-[(2~{s})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
CCC(O)(CC)CC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3C[C@@H](O)C(=C)[C@H](O)C3	YSD	(1r,3r,7e,17beta)-17-[(2r)-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
CC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C/3C[C@@H](O)C(=C)[C@H](O)C/3	YSE	(1r,3r)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r,3s)-3-ethyl-5-oxidanyl-pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
CCCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O	YSG	5-[3-(3-chloro-5-propoxyphenyl)-2-oxo-2h-[1,3'-bipyridin]-5-yl]pyrimidine-2,4(1h,3h)-dione
CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(O)=O	YSH	1-[3-cyano-4-(neopentyloxy)phenyl]-1h-pyrazole-4-carboxylic acid
Cn1cc(Nc2ncc(C)c(n2)c3cnn(c3)[C@H](CC#N)C4CCCC4)cn1	YSI	(3r)-3-cyclopentyl-3-[(4m)-4-{5-methyl-2-[(1-methyl-1h-pyrazol-4-yl)amino]pyrimidin-4-yl}-1h-pyrazol-1-yl]propanenitrile
Fc1c(Cl)cc(cc1OCc2ccccc2Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O	YSJ	5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2h-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1h,3h)-dione
C[C@H](c1noc(C)n1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4	YSK	3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{s})-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1~{h}-indole-2-carboxylic acid
CCCCCC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C(=C)[C@H](O)C3	YSL	(1r,3r)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r,3s)-3-(2-hydroxyethyl)nonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
Fc1cccc(COc2cc(Cl)cc(c2)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O)c1	YSM	5-(3-{3-chloro-5-[(3-fluorophenyl)methoxy]phenyl}-2-oxo-2h-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1h,3h)-dione
Nc1n[nH]c2cccc(C#N)c12	YSO	3-amino-1h-indazole-4-carbonitrile
Cc1ccccc1COc2cc(Cl)cc(c2)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O	YSP	5-(3-{3-chloro-5-[(2-methylphenyl)methoxy]phenyl}-2-oxo-2h-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1h,3h)-dione
C[n+]1ccc(\C=N\NC(=O)c2cccc(n2)C(=O)N/N=C/c3cc[n+](C)c4ccccc34)c5ccccc15	YSQ	4,4'-{pyridine-2,6-diylbis[carbonyl-(1e)-hydrazin-2-yl-1-ylidene-(e)-methanylylidene]}bis(1-methylquinolin-1-ium)
C[C@H](N1C[C@@H](CN2CC(N)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(c5)C#N	YSR	7-[(1~{s})-1-[5-[(3-azanylazetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-cyano-4-(methylsulfonylamino)phenyl]-1~{h}-indole-2-carboxylic acid
CCCCC[C@@](C)(O)/C=C/[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O	YSS	15r-methyl-prostaglandin d2
N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	YSU	[(2~{r},3~{s},4~{r},5~{r})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{n}-[(2~{s})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C/3C[C@@H](O)C(=C)[C@H](O)C/3	YSV	(1r,3r)-5-(2-((1r,3as,7ar,e)-1-((r)-6-hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-4h-inden-4-ylidene)ethylidene)-2-methylenecyclohexane-1,3-diol
CCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCC	YSW	(2s)-3-{[(r)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(dodecanoyloxy)propyl dodecanoate
C[C@H](N1C(=O)CN(CCCN)C1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4	YSX	7-[(1~{s})-1-[3-(3-azanylpropyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
Fc1cc(ccc1[C@H]2CCc3cncn23)C#N	YSY	4-[(4r,5r)-6,7-dihydro-5h-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
CN1CCN(CC1)C2(CC#N)CN(C2)c3nc(Nc4snc(C)c4)ncc3C	YT0	[1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
COc1cccc2[C@@H](CCCN3CCN(CC3)C4CCCCC4)CCCc12	YT1	pb28
C[C@H](O)c1nc2c([nH]nc2N3CCCc4ncccc34)nc1N5CCC6(CC5)Cc7ccccc7[C@H]6N	YT2	(1s)-1-{6-[(1s)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2h)-yl)-1h-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol
[Y+3]	YT3	yttrium (iii) ion
COC(=O)[C@H](CS)NC(=O)OCc1ccccc1	YT4	methyl (2r)-2-(phenylmethoxycarbonylamino)-3-sulfanyl-propanoate
C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)[C@H]1[C@H](C)C(=O)NC1=O)c2ccccc2	YT5	moiramide b
Fc1ccc(cc1)C(=O)CN2CCC(CC2)CN3Cc4ccccc4C3=O	YT7	roluperidone
Cc1cc(Nc2ncc(C)c(n2)N3CC(O)(C3)C4CC4)sn1	YT8	3-cyclopropyl-1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}azetidin-3-ol
N[C]1(CO)CO[B-]2(OC[CH](O)CO2)OC1	YT9	3-azanyl-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6$l^{4}-boraspiro[5.5]undecan-9-ol
COc1cc2[nH]c(cc2cc1O)C(=O)N3C[C@@H](Cn4cnc(N)c5ncnc45)c6c3cc(O)c7[nH]c(cc67)C(=O)N8CCc9c%10cc([nH]c%10c(OC)c(O)c89)C(=O)SC	YTA	yatakemycin-adenine nucleobase adduct
N[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	YTB	(1r,2r,3s,4r,5r)-5-aminocyclopentane-1,2,3,4-tetrol
COc1cc(C[C@H]2[C@@H](COC2=O)Cc3ccc4OCOc4c3)cc(OC)c1OC	YTC	(3~{s},4~{s})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CN1C(=O)CCc2cc(CNC(C)(C)[C@@H](O)c3ccccc3)ccc12	YTD	6-({[(1s)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]amino}methyl)-1-methyl-3,4-dihydroquinolin-2(1h)-one
CCOC(=O)CC[C@@H](N)CCC(N)=O	YTF	ethyl (4~{s})-4,7-bis(azanyl)-7-oxidanylidene-heptanoate
CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc2c[nH]c3ccc(O)cc23)c4ccc(Cl)cc4	YTG	n-(4-chlorophenyl)-nalpha-[(5-hydroxy-1h-indol-3-yl)acetyl]-n-methyl-l-phenylalaninamide
C[C@H](O[P](O)(O)=O)[C@H](N)C(O)=O	YTH	o-phosphono-l-allothreonine
CC1=CN([C@H]2C[C@H](CO2)O[P](O)(O)=O)C(=O)NC1=O	YTI	(3r,5r)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)oxolan-3-yl dihydrogen phosphate
COCCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N	YTJ	2-{3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2-oxo-2h-[1,3'-bipyridin]-5-yl}benzonitrile
NCC(=O)O[C@@H](Cc1ccc(O)cc1)C(O)=O	YTL	(2~{s})-2-(2-azanylethanoyloxy)-3-(4-hydroxyphenyl)propanoic acid
Clc1cc(OCCc2ccccc2)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O	YTM	5-{3-[3-chloro-5-(2-phenylethoxy)phenyl]-2-oxo-2h-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1h,3h)-dione
COc1cc(C[C@@H]2[C@H](COC2=O)Cc3ccc4OCOc4c3)cc(OC)c1OC	YTN	(3~{r},4~{r})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
C[C@@H](OCc1[nH]nnc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4	YTO	3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{r})-1-(1~{h}-1,2,3-triazol-5-ylmethoxy)ethyl]-1~{h}-indole-2-carboxylic acid
CC(=O)c1ccc(O)c(C)c1	YTP	1-(4-hydroxy-3-methylphenyl)ethanone
COc1ccc2C(=CC(=O)N(C)c2c1OC)C	YTR	7,8-dimethoxy-1,4-dimethylquinolin-2(1h)-one
Clc1cc(OCCN2CCNC(=O)C2)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O	YTS	5-(3-{3-chloro-5-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl}-2-oxo-2h-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1h,3h)-dione
Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1	YTT	(3s,6s)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione
FC(F)(F)C1=CC(=O)n2nc(NCc3ccc(cc3)c4ccccc4)nc2N1	YTU	(8s)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4h)-one
CC(C)(O)CCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O	YTV	5-{3-[3-chloro-5-(3-hydroxy-3-methylbutoxy)phenyl]-2-oxo-2h-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1h,3h)-dione
OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H]2N[S](=O)(=O)O[C@@H]12	YTW	(3~{a}~{r},4~{s},5~{s},6~{s},7~{r},7~{a}~{s})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{h}-benzo[d][1,2,3]oxathiazole-4,5,6-triol
COc1cc(CC(O)=O)ccc1O	YTX	2-(3-methoxy-4-oxidanyl-phenyl)ethanoic acid
CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(CC)CC)[S](=O)(=O)c4ccc(cc4)[C@H](C)O)cc1)OCC	YTY	diethyl [(4-{(2s,3r)-4-[(2-ethylbutyl){4-[(1s)-1-hydroxyethyl]benzene-1-sulfonyl}amino]-2-[({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Nc1ccc(cc1)[S](=O)(=O)Nc2sccn2	YTZ	4-amino-n-(1,3-thiazol-2-yl)benzenesulfonamide
CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S@@](C)(N)O)c(F)c3	YU0	3-[4-[(azanyl-methyl-oxidanyl-$l^{4}-sulfanyl)methyl]-3-fluoranyl-phenyl]-7-propan-2-yl-1~{h}-indole-2-carboxylic acid
Cn1nc(cc1C(O)=O)c2cccc(CNC(=O)c3cc(Br)ccc3O)c2	YU2	(3p)-3-{3-[(5-bromo-2-hydroxybenzamido)methyl]phenyl}-1-methyl-1h-pyrazole-5-carboxylic acid
C[C@H](C1=CC=CNC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4	YU3	3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{s})-1-(2-oxidanylidene-1~{h}-pyridin-3-yl)ethyl]-1~{h}-indole-2-carboxylic acid
FC(F)(F)CCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O	YU4	5-{3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2-oxo-2h-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1h,3h)-dione
Cc1ccc(c(Cl)c1)c2cc3nc(CN4CCN(CC4)Cc5ccccc5)[nH]c3c(c2)C(O)=O	YU6	(5m)-2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloro-4-methylphenyl)-1h-benzimidazole-7-carboxylic acid
ONC(=O)c1cn(Cc2ccccc2Cl)cc1c3ccccc3	YU7	1-[(2-chlorophenyl)methyl]-n-hydroxy-4-phenyl-1h-pyrrole-3-carboxamide
C[C@H](N1C[C@@]2(C[C@@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5	YU8	7-[(1~{s})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5[C@@H](O)CCc5c4	YUA	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-4-{(2-ethylbutyl)[(1s)-1-hydroxy-2,3-dihydro-1h-indene-5-sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
Fc1ccccc1NCC2=CC(=O)n3nc(NCc4ccccc4Cl)nc3N2	YUB	(8r)-2-{[(2-chlorophenyl)methyl]amino}-5-[(2-fluoroanilino)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4h)-one
C[C@H](N1C[C@@]2(C[C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(c5)C#N	YUC	7-[(1~{s})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-cyano-4-(methylsulfonylamino)phenyl]-1~{h}-indole-2-carboxylic acid
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5[C@@H](O)CCc5c4	YUD	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-3-hydroxy-4-{[(1s)-1-hydroxy-2,3-dihydro-1h-indene-5-sulfonyl][(2s)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
Cc1ccc(c(Cl)c1)c2cc3ncn(c4ccccc4)c3c(c2)C(O)=O	YUF	(5m)-5-(2-chloro-4-methylphenyl)-1-phenyl-1h-benzimidazole-7-carboxylic acid
Oc1c(Br)ccc(Oc2ccc(Br)cc2Br)c1Br	YUG	2,6-dibromo-3-(2,4-dibromophenoxy)phenol
C[C@H](N1C[C@@]2(C[C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4C5=CNC(=O)C=C5	YUH	7-[(1~{s})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-oxidanylidene-1~{h}-pyridin-3-yl)-1~{h}-indole-2-carboxylic acid
CC1=CN(C2CCN(CC2)Cc3cc(Oc4cccc(Cl)c4)c5ccccc5n3)C(=O)NC1=O	YUI	1-[1-[[4-(3-chloranylphenoxy)quinolin-2-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5[C@@H](O)CCc5c4	YUJ	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-3-hydroxy-4-{[(1s)-1-hydroxy-2,3-dihydro-1h-indene-5-sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
NC(=O)c1ccc(cc1N[C@@H]2CC[C@@H](O)CC2)c3nccc4c(cccc34)n5cnc(c5)c6ccccc6	YUK	2-[(trans-4-hydroxycyclohexyl)amino]-4-[5-(4-phenyl-1h-imidazol-1-yl)isoquinolin-1-yl]benzamide
CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)[S](=O)(=O)c5ccc(cc5)[C@H](C)O	YUM	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-3-hydroxy-4-[{4-[(1s)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate
CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1	YUN	n-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide
Cc1ccc(c(Cl)c1)c2cc3ncn(CCCN[S](C)(=O)=O)c3c(c2)C(O)=O	YUO	(5m)-5-(2-chloro-4-methylphenyl)-1-{3-[(methanesulfonyl)amino]propyl}-1h-benzimidazole-7-carboxylic acid
CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@H](C)O	YUP	(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-1-(3,5-difluorophenyl)-3-hydroxy-4-[{4-[(1s)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butan-2-yl}carbamate
C[C@H](N1C[C@]2(C[C@@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(F)c5	YUQ	7-[(1~{s})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylamino)phenyl]-1~{h}-indole-2-carboxylic acid
COc1ccc(\C=N\NC(=O)Cc2cccc3ccccc23)cc1OC	YUS	n'-[(e)-(3,4-dimethoxyphenyl)methylidene]-2-(naphthalen-1-yl)acetohydrazide
O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(=O)C(F)(F)[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	YUT	{difluoro[(r)-hydroxy{[(1s,2r,3s,4s,5r,6s)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphoryl]methyl}phosphonic acid
C[C@H](N1C[C@]2(C[C@@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5cnn(CCN)c5	YUU	7-[(1~{s})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[1-(2-azanylethyl)pyrazol-4-yl]-1~{h}-indole-2-carboxylic acid
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C	YUV	(25r)-14beta,17beta-spirost-5-en-3beta-ol
CCCCCCCCCCc1ccc(cc1)c2noc(CCCN)n2	YUX	3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)OCC[C@H](CO)CO[C@@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O	YUY	(2r)-2-(hydroxymethyl)-4-{[(25r)-10alpha,14beta,17beta-spirost-5-en-3beta-yl]oxy}butyl 4-o-alpha-d-glucopyranosyl-beta-d-glucopyranoside
C[C@H](c1cnn(CCCN)c1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4	YUZ	7-[(1~{s})-1-[1-(3-azanylpropyl)pyrazol-4-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
Clc1cc(Cl)cc(COC(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c4ccc5[nH]nnc5c4)c1	YV1	(3,5-dichlorophenyl)methyl (3ar,8as)-2-(1h-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepine-6(1h)-carboxylate
CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](Cc5cccc3c5)NC(=O)[C@H](C(C)C)N6CC[C@]7(CCN(C7)C(=O)\C=C\C(C)(C)N(C)C)C6=O)c1c8cccnc8[C@H](C)OC	YV2	(2s)-2-{(5s)-7-[(2e)-4-(dimethylamino)-4-methylpent-2-enoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-n-[(1p,8s,10r,14s,21m)-22-ethyl-21-{2-[(1s)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methylbutanamide (non-preferred name)
C[C@H](N1C(=O)CN(CCCCN)C1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4	YV3	7-[(1~{s})-1-[3-(4-azanylbutyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
N[C@H]1CCNC1=O	YV4	(3s)-3-aminopyrrolidin-2-one
COC(=O)[C@@H]1CCCN(N1)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)CCCS)C(C)C	YV6	methyl (3s)-1-[n-(4-sulfanylbutanoyl)-l-valyl-3-hydroxy-l-phenylalanyl]-1,2-diazinane-3-carboxylate
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](N)Cc3ccccc3	YV7	d-phenylalanyl-n-{(2r)-5-ethoxy-5-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-l-phenylalaninamide
C[C@H](N1C[C@H](CCCN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4	YV8	7-[(1~{s})-1-[(5~{s})-5-(3-azanylpropyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)\C=C\c3ccc(cc3)C#C	YVA	ethyl (4r)-4-({3-cyclopropyl-n-[(2e)-3-(4-ethynylphenyl)prop-2-enoyl]-l-alanyl}amino)-5-[(3s)-2-oxopyrrolidin-3-yl]pentanoate
Cc1cc(N)c(NC(=O)c2cccc(c2)c3[nH]c4cccc(C(N)=O)c4n3)cc1C	YVB	(2p)-2-{3-[(2-amino-4,5-dimethylphenyl)carbamoyl]phenyl}-1h-benzimidazole-4-carboxamide
C[C@H](N1C[C@H](CNC(=O)CN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4	YVC	7-[(1~{s})-1-[5-[(2-azanylethanoylamino)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](N)Cc3ccc(F)cc3	YVD	4-fluoro-d-phenylalanyl-n-{(2r)-5-ethoxy-5-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-l-phenylalaninamide
COC(=O)[C@@](C)(NC(=O)c1cc(C)n(n1)c2cccc(c2)C(F)(F)F)c3sccc3	YVF	methyl (2r)-2-({(1m)-5-methyl-1-[3-(trifluoromethyl)phenyl]-1h-pyrazole-3-carbonyl}amino)-2-(thiophen-2-yl)propanoate
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)Cc3ccccc3	YVG	d-phenylalanyl-n-{(2r)-5-ethoxy-5-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]pentan-2-yl}-l-phenylalaninamide
C[C@H](N1CC2(CN(C2)C(N)=N)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5	YVH	7-[(1~{s})-1-(2-carbamimidoyl-6-oxidanylidene-5-oxa-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{h}-indole-2-carboxylic acid
CC[C@H](S)CCCCC(O)=O	YVI	6-thiooctanoic acid
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)Cc3ccc(F)cc3	YVJ	4-fluoro-d-phenylalanyl-n-{(2r)-5-ethoxy-5-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]pentan-2-yl}-l-phenylalaninamide
CO[C@@H]1CC[C@@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]5CCCC(=O)N5c6ccccc6	YVK	(6s)-6-{(5m)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4r)-4-methoxycyclohexyl]-1h-benzimidazol-2-yl}-1-phenylpiperidin-2-one
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc3ccc(F)cc3)NC(=O)CCOCC#C	YVM	4-fluoro-n-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-d-phenylalanyl-n-{(2r)-5-ethoxy-5-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]pentan-2-yl}-l-phenylalaninamide
CNC(=O)[C@H]1[C@@H]([C@H]1c2ccc(O[P](O)(O)=O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O	YVN	n-({(1r,2r,3s)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-l-valyl-l-aspartamide
C[C@H](N1C[C@@]2(C[C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc6NC(=O)Cc6c5	YVO	7-[(1~{s})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(2-oxidanylidene-1,3-dihydroindol-5-yl)-1~{h}-indole-2-carboxylic acid
CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCOCC#C	YVP	n-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-d-phenylalanyl-n-[(3s)-6-carbamimidamido-2-oxohexan-3-yl]-l-phenylalaninamide
[nH]1cc(cn1)c2cn3c(cn2)ncc3c4c[nH]c5ccccc45	YVQ	3-(1h-indol-3-yl)-6-(1h-pyrazol-4-yl)imidazo[1,2-a]pyrazine
C[C@H]1CCC(=O)O1	YVR	gamma-valerolactone
FC(F)(F)Oc1ccc(COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1	YVS	[4-(trifluoromethoxy)phenyl]methyl (3ar,6as)-5-(1h-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1h)-carboxylate
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCNC(=O)NCc4ccccc4)[C@@H](O)[C@H]3O	YVU	5'-s-[2-(benzylcarbamamido)ethyl]-5'-thioadenosine
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc3ccccc3)NC(=O)CCOCC#C	YVV	n-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-d-phenylalanyl-n-{(2r)-5-ethoxy-5-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]pentan-2-yl}-l-phenylalaninamide
O=C1CN[C@@H](CN1)c2[nH]c3ccccc3c2	YVW	(5~{s})-5-(1~{h}-indol-2-yl)piperazin-2-one
CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCOCC#C	YVY	n-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-d-phenylalanyl-n-[(3s)-6-(carbamoylamino)-2-oxohexan-3-yl]-l-phenylalaninamide
CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C	YVZ	(1r,2s,5s)-6,6-dimethyl-3-[3-methyl-n-(trifluoroacetyl)-l-valyl]-n-{(2r)-1-[(3s)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
COC(=O)NN(C=O)c1ccc(NC(=O)CCCCCCCCC#C)cc1	YW0	methyl 2-formyl-2-[4-(undec-10-ynamido)phenyl]hydrazine-1-carboxylate
C[C@H]1CN(C[C@@H](C)O1)C(=O)c2ccc3c(c2)n(CC4CC4)c5c(cc(cc35)c6c(C)onc6C)C(N)=O	YW1	9-(cyclopropylmethyl)-7-[(2r,6s)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9h-carbazole-1-carboxamide
C[C@]12CCCC(=C/C=C/3C[C@@H](O)C(=C)[C@H](O)C/3)\[C@@H]1CC[C@@H]2C#CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5	YW2	(1r,3r,7e,17beta)-17-{(5s)-5-hydroxy-5-[(3r,5r,7r)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
Cc1onc(C)c1c2cc3n(Cc4ccccc4)c5cc(ccc5c3c(c2)C(N)=O)C(C)(C)O	YW4	9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9h-carbazole-4-carboxamide
CN1CCC(CC1)c2ccc(cc2)c3ccc4CN([C@H](c5cccc(F)c5)c6[nH]c7ccccc7n6)C(=O)c4c3	YW5	2-[(r)-(1h-benzimidazol-2-yl)(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-2,3-dihydro-1h-isoindol-1-one
OC(=O)Cc1cocc1	YW6	2-(furan-3-yl)ethanoic acid
Cc1onc(C)c1c2cc3n([C@@H](C4CCOCC4)c5ccccc5)c6cc(ccc6c3c(c2)C(N)=O)C(C)(C)O	YW7	2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(s)-(oxan-4-yl)(phenyl)methyl]-9h-carbazole-4-carboxamide
Cc1cc(C)n(n1)c2ccc(N)cc2	YW9	4-(3,5-dimethyl-1h-pyrazol-1-yl)aniline
Cn1nnc(C)c1c2cnc3c(c2)n([C@@H](C4CCOCC4)c5ccccc5)c6cc(ccc36)C(C)(C)O	YWA	2-{3-(1,4-dimethyl-1h-1,2,3-triazol-5-yl)-5-[(s)-(oxan-4-yl)(phenyl)methyl]-5h-pyrido[3,2-b]indol-7-yl}propan-2-ol
OC(=O)CCOCC#C	YWD	3-[(prop-2-yn-1-yl)oxy]propanoic acid
Cn1cnc(COC(=O)N[C@H]2CCc3c(ccc(F)c23)C(=O)Nc4ccc(F)c(Cl)c4)n1	YWE	(1-methyl-1h-1,2,4-triazol-3-yl)methyl {(1s)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1h-inden-1-yl}carbamate
NC\C=C\C(O)=O	YWF	gamma-aminobutenoic acid
CC(=O)[C@@H](N)CCCNC(N)=O	YWG	n-[(4s)-4-amino-5-oxohexyl]urea
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)OCCCNC(=O)c4cccc(c4)c5cccc(Br)c5)O3	YWI	5'-o-[(r)-(3-{[(1m)-3'-bromo[1,1'-biphenyl]-3-carbonyl]amino}propoxy)(hydroxy)phosphoryl]-2'-deoxyguanosine
COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(C)=O	YWJ	4-methoxy-n-[(2s)-4-methyl-1-oxo-1-({(2s)-3-oxo-1-[(3s)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1h-indole-2-carboxamide
OC(=O)C(F)(F)C(F)(F)F	YWK	pentafluoropropanoic acid
CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(cc4)[C@H](C)O)cc1)OCC	YWM	diethyl [(4-{(2s,3r)-2-[({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1s)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate
CCCCCN1[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1CC(=O)NC	YWN	2-[(2r,3s,4r,5r)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-n-methyl-ethanamide
Cc1ccc(c(Oc2ccc(C[C@@H](N)C(N)=O)cc2)c1)[N+]([O-])=O	YWO	o-(5-methyl-2-nitrophenyl)-d-tyrosinamide
CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(cc4)[C@@H](C)O)cc1)OCC	YWP	diethyl [(4-{(2s,3r)-2-[({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1r)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate
O[C@H]1[C@@H](O)[C@H](O[C@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O	YWQ	uridine 5'-heptaphosphate
COc1ccc(cc1)N2CN(c3ccc(OC)cc3)[Ru]45OC(=O)O[Ru]2(OC(=O)O4)OC(=O)O5	YWR	k2[ru2(danif)(co3)3]
CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=O)(=O)c4ccc(cc4)[C@H](C)O)cc1)OCC	YWS	diethyl ({4-[(2s,3r)-2-[({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1s)-1-hydroxyethyl]benzene-1-sulfonyl}[(2s)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate
C1O[Ru]N(CN([Ru]O1)c2ccccc2)c3ccccc3	YWV	[ru2(dphf)(formate)]
FC(F)(F)c1ccccc1c2cnc3cn(cc3c2)C(=O)Cn4cnc(C=N)n4	YWX	2-{3-[(z)-iminomethyl]-1h-1,2,4-triazol-1-yl}-1-{(3m)-3-[2-(trifluoromethyl)phenyl]-6h-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one
Cn1nnc(C)c1c2cc3n([C@@H](C4CCOCC4)c5ccccc5)c6cc(cnc6c3cc2F)C(C)(C)O	YWY	2-{(7p)-7-(1,4-dimethyl-1h-1,2,3-triazol-5-yl)-8-fluoro-5-[(s)-(oxan-4-yl)(phenyl)methyl]-5h-pyrido[3,2-b]indol-3-yl}propan-2-ol
F[S](=O)(=O)Oc1ccc(cc1)c2ccc(OCCOCCOCCOCCOCC#C)cc2	YWZ	4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate
C[C@@H]1O[C@@H](OCC2=C\C(NO2)=C(C)/O)[C@@H](O)[C@H](O)[C@@H]1O	YX0	[(3e)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl alpha-l-fucopyranoside
CN(NO)C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	YX1	2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-beta-d-glucopyranose
CCC(=O)Nc1c(oc2ccccc12)C(N)=O	YX2	3-propanamido-1-benzofuran-2-carboxamide
Cn1nnc(C)c1c2cnc3c(c2)n([C@@H](C4CCOCC4)c5ncccc5F)c6c(F)c(ccc36)C(C)(C)O	YX4	2-{3-(1,4-dimethyl-1h-1,2,3-triazol-5-yl)-6-fluoro-5-[(s)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5h-pyrido[3,2-b]indol-7-yl}propan-2-ol
CC[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1	YX5	n-(4-{2-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)ethanesulfonamide
O=C1CC[C@H](CN1)NC(=O)c2cscn2	YX6	n-[(3r)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide
CCCCCC(=O)N[C@H](CC(N)=O)B(O)O	YX7	[(1s)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid
O[C@H](CC[C@H]1CCC(=O)N1CCCCCCc2[nH]nnn2)C(F)(F)c3ccccc3	YX9	(5s)-5-[(3r)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(1h-tetrazol-5-yl)hexyl]pyrrolidin-2-one
Cc1oc(Cn2ccc3ccc(Br)cc23)cc1C(O)=O	YXA	5-[(6-bromo-1h-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CCNCc1cccc2[nH]ccc12	YXB	n-[(1h-indol-4-yl)methyl]ethanamine
Cn1cc(cn1)c2cccc(n2)C(=O)Nc3cc(cnc3C(F)(F)F)N4CC[C@@H](C4)C(C)(C)O	YXD	n-{5-[(3s)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1h-pyrazol-4-yl)pyridine-2-carboxamide
CCc1cc(C)n(n1)c2ccc(N)cc2	YXF	4-(3-ethyl-5-methyl-1h-pyrazol-1-yl)aniline
C[C@@H]1CCC[C@H](N2C=NC(=CC2=O)c3cc(Cl)ccc3n4cc(Cl)nn4)c5cc(ccn5)c6n(ncc6NC1=O)C(F)F	YXG	milvexian
NCc1[nH]c2ccccc2n1	YXH	1-(1h-benzimidazol-2-yl)methanamine
NC(=O)c1ncc(nc1Nc2ccc(cc2)C3CCNCC3)N4CCCCC4	YXJ	5-(piperidin-1-yl)-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide
FC(F)(F)Cn1ccnc1CC#N	YXK	[1-(2,2,2-trifluoroethyl)-1h-imidazol-2-yl]acetonitrile
OC[C@@H](NC(=O)CCCC[PH](c1ccccc1)(c2ccccc2)c3ccccc3)[C@H](O)c4ccc(cc4)[N+]([O-])=O	YXM	n-[(1r,2r)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-(triphenyl-lambda~5~-phosphanyl)pentanamide
CCc1cc(C)nn1c2ccc(N)cc2	YXN	4-(5-ethyl-3-methyl-1h-pyrazol-1-yl)aniline
Nc1ccc2n(ccc2c1)C(F)F	YXO	1-(difluoromethyl)-1h-indol-5-amine
COc1ccc(cc1)/C=C/2SC(=O)N(CC(O)=O)C/2=O	YXP	{(5z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid
C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[S](O)(=O)=O	YXR	(2r)-sulfonatepropionyl-coa
C[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[S](O)(=O)=O	YXS	(2s)-sulfonatepropionyl-coa
CC(C)(C)Cn1c(N)nc2ccc(nc12)c3[nH]c(nc3c4ccc(F)cc4)C(C)(C)C	YXT	ralimetinib
COc1ccc2[nH]ccc2n1	YXU	5-methoxy-1h-pyrrolo[3,2-b]pyridine
Oc1ccc(cc1F)C(=O)NC[C@@]2(O)CC[C@H](CC2)COc3ccccc3F	YXW	3-fluoro-n-({(1r,4r)-4-[(2-fluorophenoxy)methyl]-1-hydroxycyclohexyl}methyl)-4-hydroxybenzamide
Cl[Ru]|1|n2ccccc2N(CCCCCN3C(=O)CCC3=O)c4ccccn|14	YXX	chloro(1-{5-[di(pyridin-2-yl-kappan)amino]pentyl}pyrrolidine-2,5-dione)ruthenium
NC(=O)C1CCC(F)(F)CC1	YXY	4,4-difluorocyclohexane-1-carboxamide
NCCCCCN1c2ccccn2|[Ru](Cl)|n3ccccc13	YXZ	chloro[n,n-di(pyridin-2-yl-kappan)pentane-1,5-diamine]ruthenium
Cc1[nH]c(S)nn1	YY1	5-methyl-4h-1,2,4-triazole-3-thiol
COc1cc(CN)cc(Cl)c1OCC(=O)NC(C)(C)C	YY2	2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-n-tert-butylacetamide
COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3cn(C)c4ccccc34	YY3	n-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1h-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N([C@H]5CCN(C5)C(=O)/C=C/CN(C)C)C2=O)c1Cl	YY4	3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3s)-1-[(2e)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1h)-one
COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N([C@H]4CCN(C4)C(=O)/C=C/CN(C)C)C2=O)c1Cl	YY5	3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3s)-1-[(2e)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1h)-one
COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCCCC4)nc3N([C@H]5CCN(C5)C(=O)/C=C/CN(C)C)C2=O)c1Cl	YY6	7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3s)-1-[(2e)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1h)-one
CNc1ncc2CN(C(=O)N([C@H]3CCN(C3)C(=O)/C=C/CN(C)C)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl	YY7	3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3s)-1-[(2e)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1h)-one
COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(C5CCN(CC5)C(=O)\C=C/CN(C)C)C2=O)c1Cl	YY9	3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{1-[4-(dimethylamino)but-2-enoyl]piperidin-4-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1h)-one
CN[C@@H]([C@H](O)[C@H](C)C\C=C/C=C)C(O)=O	YYA	2,4,5-trideoxy-2-(methylamino)-4-[(2z)-penta-2,4-dien-1-yl]-l-xylonic acid
CO[C@H]1[C@H](O)[C@@H](CO[S](O)(=O)=O)OC[C@@H]1O[S](O)(=O)=O	YYB	1,5-anhydro-3-o-methyl-2,6-di-o-sulfo-d-glucitol
Cc1ccc(cc1)[S](=O)(=O)c2cc(C)cc(c2C)[S](=O)(=O)Nc3ccc(cc3)C(O)=O	YYC	4-{[2,5-dimethyl-3-(4-methylbenzene-1-sulfonyl)benzene-1-sulfonyl]amino}benzoic acid
NC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	YYD	6-amino-6-deoxy-alpha-d-glucopyranose
COC(=O)N[C@@H](CCc1n2C(=O)c3ncn([C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O)c3N(C)c2nc1C)C(=O)OC	YYG	4-(3-[5-o-phosphonoribofuranosyl]-4,6-dimethyl-8-oxo-4,8-dihydro-3h-1,3,4,5,7a-pentaaza-s-indacen-ylamino-butyric acid methyl ester
C[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	YYH	7-deoxy-l-glycero-alpha-d-manno-heptopyranose
FC(F)OC1=CCC(=O)N=C1	YYI	5-(difluoromethoxy)pyridin-2(3h)-one
O[C@]1(CO[S](O)(=O)=O)O[C@H](CO[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O	YYJ	1,3,4,6-tetra-o-sulfo-beta-d-fructofuranose
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	YYK	beta-d-quinovopyranose
O[C@@H]1CO[C@H](O)[C@H](O)[C@@H]1O	YYM	alpha-d-ribopyranose
CC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	YYQ	2-acetamido-2-deoxy-alpha-l-galactopyranose
CC(=O)N[C@@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O	YYR	2-(acetylamino)-1,5-anhydro-2-deoxy-d-mannitol
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)O[P](O)(O)=O)O2	YYY	deoxycytidine diphosphate
OC(=O)/C=C/c1cc(Cl)c(O)c(Cl)c1	YYZ	(2e)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enoic acid
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	YZ0	methyl beta-d-mannopyranoside
CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)(C)C)C(=O)NCC[C@@H](c1occc1)c2ccccc2	YZ6	(e,2r,3r,4s,5r)-n-[(3r)-3-(furan-2-yl)-3-phenyl-propyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
CCOC(=O)C1=Cc2ccc(O)cc2OC1=O	YZ9	7-hydroxy-2-oxo-chromene-3-carboxylic acid ethyl ester
OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](CC=C)C(O)=O	YZE	n~2~-{[(1s)-1-carboxybut-3-en-1-yl]carbamoyl}-n~6~-[(4-iodophenyl)carbonyl]-l-lysine
CN1CCN(CC1)C(=O)N2C[C@H](CN)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3	YZI	(3s,5s)-5-(aminomethyl)-n-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
Cc1nccn1c2cccnc2	YZK	(3m)-3-(2-methyl-1h-imidazol-1-yl)pyridine
NC(=O)NC(=O)c1ccccc1	YZM	n-carbamoylbenzamide
C[C@@H](C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[S](O)(=O)=O	YZS	(2s)-sulfonatepropionyl-amino(dethia)-coa
O[C@@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O	YZT	6-deoxy-6-sulfo-beta-d-glucopyranose
O[C@H]1CC[C@H](/C=C/[C@H](O)C(F)(F)c2ccccc2)N1CCCCCCc3[nH]nnn3	YZV	(2s,5r)-5-[(1e,3s)-4,4-difluoro-3-hydroxy-4-phenylbut-1-en-1-yl]-1-[6-(1h-tetrazol-5-yl)hexyl]pyrrolidin-2-ol
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC	YZY	(2s)-2-(hexadecanoyloxy)-3-hydroxypropyl (9z)-octadec-9-enoate
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC=NC2=O	Z	1-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)pyrimidin-2(1h)-one
CC(C)c1sc(N[S](=O)(=O)c2ccc(CCNc3ncc(cc3Cl)C(F)(F)F)cc2)nn1	Z00	4-[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethyl]-n-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CC(C)(C)C(=O)NC[C@H](N)C(O)=O	Z01	3-[(2,2-dimethylpropanoyl)amino]-l-alanine
NC(=O)c1cc(ccc1NCc2ccccn2)[N+]([O-])=O	Z02	5-nitro-2-[(pyridin-2-ylmethyl)amino]benzamide
NC(=O)c1cc(c(cc1NCc2cnc(N)nc2)N3CCOCC3)[N+]([O-])=O	Z04	2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-(morpholin-4-yl)-5-nitrobenzamide
CC(=O)Nc1cc(cc(c1)[B-](O)(O)O)C(O)=O	Z06	(3-acetamido-5-carboxy-phenyl)-trihydroxy-boron
Nc1sc2cccc(c2n1)C(F)(F)F	Z07	4-(trifluoromethyl)-1,3-benzothiazol-2-amine
CC(=O)CC[C@@H](N)C[C@@H]1CCNC1=O	Z0A	(3s)-3-[(2r)-2-amino-5-oxohexyl]pyrrolidin-2-one
s1ccc2c1ncc3ccncc23	Z0B	thieno[2,3-c][2,6]naphthyridine
OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	Z0F	alpha-l-idopyranose
CC(=O)Nc1cccc2cc[nH]c12	Z0I	n-(1h-indol-7-yl)acetamide
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](NC(=O)CCS)c2nc(CCc3ccccc3)cn12	Z0M	n-[(5r,6r,7r,8s)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]-3-sulfanylpropanamide
CC(C)(C)NC(=O)Nc1ccc2nccnc2c1	Z0O	1-(tert-butyl)-3-(quinoxalin-6-yl)urea
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCC	Z0P	(2s)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (11z)-octadec-11-enoate
[nH]1c2ccccc2c3ncncc13	Z0W	5h-pyrimido[5,4-b]indole
C[C@@H](NC(=O)c1c(F)cccc1c2ccccc2)[B-](O)(O)O	Z10	[(1s)-1-[(2-fluoro-6-phenyl-phenyl)carbonylamino]ethyl]-trihydroxy-boron
Clc1ccc(c(Cl)c1)[S](=O)(=O)Nc2cc(Cl)c(Oc3cnc4ccccc4c3)c(Cl)c2	Z12	2,4-dichloro-n-[3,5-dichloro-4-(quinolin-3-yloxy)phenyl]benzenesulfonamide
FC(F)(F)c1ccc(CN=Cc2ccc(cc2)C(F)(F)F)cc1	Z13	(e)-n-[4-(trifluoromethyl)benzyl]-1-[4-(trifluoromethyl)phenyl]methanimine
NC1CCN(CC1)c2cc(NCc3cnc(N)nc3)c(cc2[N+]([O-])=O)C(N)=O	Z14	4-(4-aminopiperidin-1-yl)-2-{[(2-aminopyrimidin-5-yl)methyl]amino}-5-nitrobenzamide
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2cc(O)c(Cl)cc2O	Z15	(1s)-1,5-anhydro-1-(4-chloro-2,5-dihydroxyphenyl)-d-glucitol
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2cc(O)cc(Cl)c2O	Z16	(1s)-1,5-anhydro-1-(3-chloro-2,5-dihydroxyphenyl)-d-glucitol
C[C@H](CC(O)=O)C1=NN(C)C2=C(C(=O)NC(=N2)N)C1=O	Z17	(3r)-3-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CN(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C	Z18	(3r,4s,5s,7r,9e,11r,12r)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl n,n-dimethylglycinate
NNC(=O)c1n[nH]c2ccccc12	Z19	1h-indazole-3-carbohydrazide
COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)N[S](=O)(=O)C4CC4)cc(nc2c1)c5ccccc5	Z1B	n-(tert-butoxycarbonyl)-3-methyl-l-valyl-(4r)-n-{(2s)-1-[(cyclopropylsulfonyl)amino]-4,4-difluoro-1-oxobutan-2-yl}-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-l-prolinamide
COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C(F)F)C(=O)N[S](=O)(=O)C4CC4)c5cc(Cl)ccc15	Z1E	n-(tert-butoxycarbonyl)-3-methyl-l-valyl-(4r)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-n-[(1r,2r)-1-[(cyclopropylsulfonyl)carbamoyl]-2-(difluoromethyl)cyclopropyl]-l-prolinamide
C[C@H]1CN(C[C@@H](C)N1C)C(=O)N2C[C@H](CN)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3	Z1I	(3s,5s)-5-(aminomethyl)-n-(4-chloro-3-fluorophenyl)-1-[(3r,5s)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
OC(=O)C1(CC1)Nc2ccccc2	Z1L	1-anilinocyclopropane-1-carboxylic acid
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC	Z1T	n-[(2s,3r,4e)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide
NCC(=O)N1CCN(CC1)C(=O)N2C[C@H](CO)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3	Z1Z	(3s,5r)-n-(4-chloro-3-fluorophenyl)-1-(4-glycylpiperazine-1-carbonyl)-5-(hydroxymethyl)piperidine-3-carboxamide
Oc1ccc(\C=C\2SC(NC\2=O)=Nc3ccccc3Cl)cc1[N+]([O-])=O	Z20	(2z,5z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-nitrobenzylidene)-1,3-thiazolidin-4-one
CCn1c2cc(Br)ncc2nc1c3nonc3N	Z21	4-(6-bromo-1-ethyl-1h-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine
CS[S](C)(=O)=O	Z22	s-methyl methanesulfonothioate
Cc1c(F)c(Oc2cccc(c2)C(N)=[NH2+])nc(Oc3cccc(c3)C(N)=[NH2+])c1F	Z23	di[benzamidin-3-yloxy]-3,5-difluoro-4-methyl-pyridine
O[C@@H]1C[C@H](CN1c2ccc(F)cc2F)C(O)=O	Z24	(3~{r},5~{r})-1-[2,4-bis(fluoranyl)phenyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid
NC1=NC2=C(C(=O)N1)C(=O)C(=NN2)CCC(O)=O	Z25	3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
COc1ccc(Cl)cc1CC(=O)Nc2cncc3ccccc23	Z26	2-(5-chloro-2-methoxyphenyl)-n-(isoquinolin-4-yl)acetamide
FC(F)(F)c1ccc(c(Cl)c1)[S](=O)(=O)Nc2ccc(Sc3sc4ccc(Cl)cc4n3)c(Cl)c2	Z27	2-chloro-n-{3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl}-4-(trifluoromethyl)benzenesulfonamide
COCc1cccc(C[C@@H](O)CC[C@H]2[C@H](O)C[C@H](O)[C@@H]2CCSCCCC(O)=O)c1	Z2C	4-({2-[(1r,2r,3r,5s)-3,5-dihydroxy-2-{(3s)-3-hydroxy-4-[3-(methoxymethyl)phenyl]butyl}cyclopentyl]ethyl}sulfanyl)butanoic acid
OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	Z2D	alpha-l-allopyranose
N[S](=O)(=O)c1ccc2ncsc2c1	Z2F	1,3-benzothiazole-6-sulfonamide
C1CC1c2n[nH]c3nccc(c4occc4)c23	Z2M	3-cyclopropyl-4-(furan-2-yl)-1h-pyrazolo[3,4-b]pyridine
OC[C@@H]1C[C@@H](CN(C1)C(=O)N2CCN(CC2)CC(O)=O)C(=O)Nc3ccc(Cl)c(F)c3	Z2O	{4-[(3s,5r)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(hydroxymethyl)piperidine-1-carbonyl]piperazin-1-yl}acetic acid
COc1cc(Cl)c(O)c(c1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	Z2T	(1s)-1,5-anhydro-1-(3-chloro-2-hydroxy-5-methoxyphenyl)-d-glucitol
C[C@H]1C[C@](C)(C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1=O)NC(=O)c3ccccc3	Z2V	n-[(1r,3s,4r,5s)-3-{(1r)-2-[(2r,4r,6s)-2,6-dihydroxypiperidin-4-yl]-1-hydroxyethyl}-4-hydroxy-1,5-dimethylcyclohexyl]benzamide
C[S](=O)(=O)c1cccc2cccnc12	Z2Z	8-(methanesulfonyl)quinoline
CC(C)(C)[C@@H]1CCc2[nH]nc(C(=O)NN)c2C1	Z30	(5r)-5-tert-butyl-4,5,6,7-tetrahydro-1h-indazole-3-carbohydrazide
Nc1nc(NCC=C)sc1C(=O)c2ccc3ccccc3c2	Z31	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](naphthalen-2-yl)methanone
CN1CCN=C1c2cccc(Oc3nc(Oc4cc(ccc4O)C(N)=N)c(F)c(N(C)CC(O)=O)c3F)c2	Z34	n-[2-[5-[amino(imino)methyl]-2-hydroxyphenoxy]-3,5-difluoro-6-[3-(4,5-dihydro-1-methyl-1h-imidazol-2-yl)phenoxy]pyridin-4-yl]-n-methylglycine
C[C@@H](O)[C@@H](CO)Nc1c2cc(cn2ncc1C(N)=O)c3ccccc3	Z3A	4-{[(2r,3r)-1,3-dihydroxybutan-2-yl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
N[C@H]1C[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	Z3D	(1r,2r,3s,4s,6r)-4-amino-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl alpha-d-glucopyranoside
C[C@@H](OCc1ccccc1)[C@H](N)C(O)=O	Z3E	o-benzyl-l-threonine
CN1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3	Z3F	(3s)-n-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
C[S](=O)(=O)N[C@@H]1CCOc2ccccc12	Z3H	n-[(4r)-3,4-dihydro-2h-1-benzopyran-4-yl]methanesulfonamide
CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)c5ccc(O)cc5	Z3J	5-hydroxy-2-(4-hydroxyphenyl)-n-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide
CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O)[S](N)(=O)=O	Z3K	(1s)-2,3,6-tri-o-acetyl-1,5-anhydro-1-sulfamoyl-d-glucitol
CC(=O)OC[C@H]1O[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	Z3L	2,3,4,6-tetra-o-acetyl-beta-d-galactopyranose
C[C@H]1CCCN(C1)Cc2cc3C(=O)N(Cc3c(c2)C(F)(F)F)c4cccc(c4)[C@@]5(C[C@@H](C)C5)c6nncn6C	Z3N	2-{3-[(1s,3r)-3-methyl-1-(4-methyl-4h-1,2,4-triazol-3-yl)cyclobutyl]phenyl}-6-{[(3s)-3-methylpiperidin-1-yl]methyl}-4-(trifluoromethyl)-2,3-dihydro-1h-isoindol-1-one
C[C@@H]1CCN(C[C@H]2C=Nc3ccccc23)C=C1	Z3O	(3s)-3-{[(4r)-4-methyl-3,4-dihydropyridin-1(2h)-yl]methyl}-3h-indole
OC(=O)CC[P](=O)(CCC(O)=O)CCC(O)=O	Z3P	3,3',3''-phosphoryltripropanoic acid
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCCN=[N+]=[N-]	Z3Q	2-azidoethyl 2-acetamido-2-deoxy-beta-d-glucopyranoside
N[S](=O)(=O)c1scc(c1)c2sc3ccccc3n2	Z3R	4-(1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
C[C@H]1O[C@@H](O)C[C@H](O)[C@@H]1O	Z3U	beta-d-digitoxopyranose
CCNCCS	Z3V	2-(ethylamino)ethane-1-thiol
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC	Z41	(2s)-3-hydroxypropane-1,2-diyl dihexadecanoate
CCC[C@@H]1CCc2[nH]nc(C(=O)NN)c2C1	Z46	(5r)-5-propyl-4,5,6,7-tetrahydro-1h-indazole-3-carbohydrazide
OC[C@H]1O[C@@H](CCCc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@H]1O	Z47	(2r,3s,4r,5s,6r)-2-(hydroxymethyl)-6-[3-(naphthalen-1-yl)propyl]oxane-3,4,5-triol
Cc1cnc(Nc2ccccc2)nc1c3c[nH]c(c3)C(=O)N[C@H](CO)c4ccccc4	Z48	n-[(1s)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenylamino)pyrimidin-4-yl]-1h-pyrrole-2-carboxamide
FC(F)C(=O)NNC(=O)c1cnc(NCc2ccccc2)nc1	Z4I	2-(benzylamino)-n'-(difluoroacetyl)pyrimidine-5-carbohydrazide
OC[C@H]1O[C@H](O)[C@H](O[S](O)(=O)=O)[C@@H](O)[C@@H]1O	Z4K	2-o-sulfo-alpha-d-glucopyranose
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](S)[C@@H]1O	Z4R	methyl 3-thio-alpha-d-mannopyranoside
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H]2CO[C@@H]1O2	Z4S	1,6-anhydro-n-acetyl-beta-d-glucopyranosamine
CO[C@H]1OC[C@@H](S)[C@H](O)[C@H]1O	Z4U	methyl 4-thio-alpha-d-xylopyranoside
O[C@H]1OC[C@H](S)[C@H](O)[C@@H]1O	Z4V	4-thio-beta-l-ribopyranose
O[C@@H]1CO[C@@H](O)[C@@H](O)[C@H]1O	Z4W	beta-d-lyxopyranose
CCOc1c(F)cccc1C(=O)N(C)C	Z4X	2-ethoxy-3-fluoro-n,n-dimethylbenzamide
O[C@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@@H]1O	Z4Y	6-thio-alpha-d-mannopyranose
Cc1cn(nn1)c2cc(CSCCN)cc(CSCCC(O)=O)c2	Z50	3-{[(3-{[(2-aminoethyl)sulfanyl]methyl}-5-(4-methyl-1h-1,2,3-triazol-1-yl)phenyl)methyl]sulfanyl}propanoic acid
CC[C@H](C)[C@@H]1N2[C@H](CN(Cc3cc4ccccc4c5ccccc35)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F	Z53	(6s,9as)-6-[(2s)-butan-2-yl]-4,7-bis(oxidanylidene)-8-(phenanthren-9-ylmethyl)-n-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2h-pyrazino[1,2-a]pyrimidine-1-carboxamide
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2cc(O)c(Br)cc2O	Z57	(1s)-1,5-anhydro-1-(4-bromo-2,5-dihydroxyphenyl)-d-glucitol
O[C@H]([C@@H](O)C(=O)N1CCC[C@@H]1c2ccccc2)C(=O)NCc3sccc3	Z59	(2r,3r)-2,3-dihydroxy-4-oxo-4-[(2r)-2-phenylpyrrolidin-1-yl]-n-(thiophen-2-ylmethyl)butanamide
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O	Z5A	p1-(5'-adenosyl)p5-(5'-(3'azido-3'-deoxythymidyl))pentaphosphate
COCc1onc(c1)C(N)=O	Z5C	5-(methoxymethyl)-1,2-oxazole-3-carboxamide
OC(=O)/C(Cc1ccccc1[N+]([O-])=O)=N/Nc2scc(n2)c3ccc(cc3)c4ccccc4	Z5D	(2e)-2-{2-[4-([1,1'-biphenyl]-4-yl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
OC(=O)c1c2CCCCc2sc1NC(=O)c3ccc(Cl)cc3	Z5G	2-(4-chlorobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CN(Cc1onc(n1)C2(CCCC2)c3ccc(C)cc3)Cc4sccc4	Z5H	n-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-n-[(thiophen-2-yl)methyl]methanamine
OC(=O)\C=C\c1c[nH]c2ccccc12	Z5I	(~{e})-3-(1~{h}-indol-3-yl)prop-2-enoic acid
C[C@@H]1O[C@H](O)C[C@H](O)[C@H]1O	Z5J	beta-l-olivopyranose
CCN(CC)CCN[S](=O)(=O)c1cccc(c1)C(F)(F)F	Z5K	n-[2-(diethylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S	Z5L	methyl 2-thio-alpha-d-mannopyranoside
NCc1ccccc1n2cccn2	Z5P	1-[2-(1h-pyrazol-1-yl)phenyl]methanamine
CN1CCN(C1=O)c2cc(cc(c2OC(=O)N(C)c3ccc(F)cc3)C(F)(F)F)C(F)(F)F	Z5X	2-(3-methyl-2-oxoimidazolidin-1-yl)-4,6-bis(trifluoromethyl)phenyl (4-fluorophenyl)methylcarbamate
C[C@H](Oc1ccc2ccc(\C=C\C(O)=O)c(C3CC3)c2c1)c4c(Cl)ccc(Cl)c4F	Z5Y	(2e)-3-{1-cyclopropyl-7-[(1s)-1-(3,6-dichloro-2-fluorophenyl)ethoxy]naphthalen-2-yl}prop-2-enoic acid
C[C@H]1CN(C[C@@H](C)O1)c2snc(C)n2	Z5Z	(2r,6s)-2,6-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
Nc1nc(NCC=C)sc1C(=O)c2sc(Cl)cc2	Z60	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](5-chlorothiophen-2-yl)methanone
OC[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O	Z61	2-deoxy-alpha-d-arabino-hexopyranose
Nc1nc(NCC=C)sc1C(=O)c2cccc(c2)[N+]([O-])=O	Z62	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone
Nc1nc(NCC=C)sc1C(=O)c2ccncc2	Z63	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-4-yl)methanone
CN(CCCCc1c(C)n[nH]c1c2occc2)c3ncnc4nc[nH]c34	Z64	n-[4-(5-furan-2-yl-3-methyl-1h-pyrazol-4-yl)butyl]-n-methyl-7h-purin-6-amine
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)Nc3c(F)cccc3F	Z67	4-amino-n-(2,6-difluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide
Nc1nc(NC2CCCCC2)sc1C(=O)c3cccc(c3)[N+]([O-])=O	Z68	[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone
CCCCCCCCCCCCCCC[C@H](O)OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@@H]2O[P](O)(=O)OC[C@@H](CO[C@H](O)CCCCCCCC[C@@H](C)CCCCCCCC)O[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O	Z69	(1s,2r,3r,4s,5r,6s)-2-(alpha-l-allopyranosyloxy)-3,4,5-trihydroxy-6-({6-o-[(1r)-1-hydroxyhexadecyl]-beta-l-gulopyranosyl}oxy)cyclohexyl (2r)-2-{[(1s)-1-hydroxyhexadecyl]oxy}-3-{[(1s,10s)-1-hydroxy-10-methyloctadecyl]oxy}propyl hydrogen (r)-phosphate
CN1CCN(CC1)C(=O)N2C[C@H](CO)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3	Z6F	(3s,5r)-n-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
C[C@@H]1O[C@@H](O)C[C@H]([NH3+])[C@H]1O	Z6G	3-ammonio-2,3,6-trideoxy-alpha-l-arabino-hexopyranose
OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	Z6H	alpha-l-altropyranose
Cc1[nH]ncc1C2CCNCC2	Z6I	4-(5-methyl-1h-pyrazol-4-yl)piperidine
OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H]1O	Z6J	alpha-l-ribofuranose
Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1c3cnc(N)c(c3)C(=O)NC4CC4	Z6P	2-amino-n-cyclopropyl-5-(4-{[(2r)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino}-2-methylphenyl)pyridine-3-carboxamide
CC(C)NC1=NC=C(C(=O)N1C)c2ccc(Oc3ccnc(c3)c4cnn(C)c4)c(C)n2	Z6V	vimseltinib
CCCCCCC[C@@H](O)C[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O	Z6W	(5r)-5-[(2r)-2-hydroxynonyl]-beta-d-xylulofuranose
CCCCCCCCCCCC(=O)CC(O)=O	Z6X	3-oxotetradecanoic acid
N[C@@H](CCc1[nH]c(N)nc1)C(O)=O	Z70	(2s)-2-amino-4-(2-amino-1h-imidazol-5-yl)butanoic acid
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)Nc3cc(F)cc(F)c3	Z71	4-amino-n-(3,5-difluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide
COc1ccc2C(=CC(=O)Oc2c1OC3CCCC3)Nc4c(Cl)cncc4Cl	Z72	8-(cyclopentyloxy)-4-[(3,5-dichloropyridin-4-yl)amino]-7-methoxy-2h-chromen-2-one
CCCc1nc(C)c2n1c3nc(OC)ccc3nc2C	Z73	2-methoxy-6,7-dimethyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazine
CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]3CN(CCN3)[S](=O)(=O)c4ccccc4	Z74	n'-{(1s,2s)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2r)-4-(phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-n,n-dipropylbenzene-1,3-dicarboxamide
CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]3CN(CCN3)Cc4ccccc4	Z75	n'-[(1s,2s)-2-[(2r)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-n,n-dipropylbenzene-1,3-dicarboxamide
COC[C@H]1CCCN1C(=O)c2cc(C)cc(c2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)[C@H]4CN(CCN4)[S](=O)(=O)c5cccc(C)c5	Z76	n-[(1s,2s)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2r)-4-[(3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2r)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide
COc1cccc(NC(=S)N(CCO)CC2=Cc3cc(C)c(C)cc3NC2=O)c1	Z77	1-[(6,7-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-methoxyphenyl)thiourea
Cc1ccc2NC(=O)C(=Cc2c1)CN(CCO)C(=O)Nc3ccccc3F	Z78	3-(2-fluorophenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]urea
COc1ccc(cc1)[S](=O)(=O)NCC(=O)NO	Z79	n-hydroxy-n~2~-[(4-methoxyphenyl)sulfonyl]glycinamide
CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO[P](O)(O)=O	Z7B	(4s,8s,16s,20s)-4,8,12,16,20-pentamethylheptacosyl dihydrogen phosphate
Fc1ccc(cc1)[S](=O)(=O)C2(CCCC2)c3ccc(OCc4ccccc4)cc3	Z7D	1-(benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc(OCc5c(F)cccc5Cl)ccc34)[S](=O)(=O)c6ccc(F)cc6	Z7F	trans-4-{(3ar,9br)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-[(4-fluorophenyl)sulfonyl]-1,2,3a,4,5,9b-hexahydro-3h-benzo[e]indole-3-carbonyl}cyclohexane-1-carboxylic acid
COc1ccc(Oc2c(Cl)cc(CO)cc2Cl)cc1C(C)C	Z7G	{3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}methanol
COc1ccc(Oc2c(Cl)cc(NC(=O)Cc3cccnc3)cc2Cl)cc1C(C)C	Z7H	n-{3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}-2-(pyridin-3-yl)acetamide
COc1ncc(Oc2c(Cl)cc(NC(=O)CC3CCN(CC3)[S](C)(=O)=O)cc2Cl)cc1C(C)C	Z7I	n-(3,5-dichloro-4-{[6-methoxy-5-(propan-2-yl)pyridin-3-yl]oxy}phenyl)-2-[1-(methylsulfonyl)piperidin-4-yl]acetamide
C[C@@H]1CN(C[C@H](C)N1C)C(=O)N2C[C@H](CO)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3	Z7N	(3s,5r)-n-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-[(3r,5s)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O	Z7P	(2r,3r,4s,5s,6r)-3,4-dihydroxy-5-[(e)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyloxan-2-yl [(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N[C@@H]1CO	Z7S	n-[(2s,3s,4r,5r,6r)-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide
NC(=O)c1ccnc(NC2CCCC2)c1	Z7T	2-(cyclopentylamino)pyridine-4-carboxamide
OC(=O)c1ccc(cc1)c2ccccc2	Z7Z	biphenyl-4-carboxylic acid
CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13	Z80	3-(2-chloro-10h-phenothiazin-10-yl)-n,n-dimethylpropan-1-amine
CN1C(=N[C@](C1=O)(c2ccncc2)c3cccc(c3)c4cc(F)ccc4F)N	Z81	(5s)-2-amino-5-(2',5'-difluorobiphenyl-3-yl)-3-methyl-5-pyridin-4-yl-3,5-dihydro-4h-imidazol-4-one
OC(=O)c1ccc(Br)cc1	Z82	4-bromobenzoic acid
CC(C)(C)c1cc(NC(=O)Nc2sccn2)n(n1)c3ccc(CC(O)=O)cc3	Z83	(4-{3-tert-butyl-5-[(1,3-thiazol-2-ylcarbamoyl)amino]-1h-pyrazol-1-yl}phenyl)acetic acid
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4ccncc4)n3)C(C)(C)C	Z84	1-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]-3-{4-[2-(pyridin-4-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4ccccc4)n3)C(C)(C)C	Z85	1-{4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]urea
CC(C)(C)c1cc(NC(=O)Nc2scc(CCOCc3ccccc3)n2)n(n1)c4ccc(CC(O)=O)cc4	Z86	(4-{5-[({4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}carbamoyl)amino]-3-tert-butyl-1h-pyrazol-1-yl}phenyl)acetic acid
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3sccn3)C(C)(C)C	Z87	1-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea
CC(=O)N[S](=O)(=O)c1ccc(Br)cc1	Z88	n-[(4-bromophenyl)sulfonyl]acetamide
OC(=O)C[C@@H](N1C(=S)SC(/C1=O)=C/2C(=O)Nc3ccc(Br)cc/23)C(O)=O	Z89	(2r)-2-[(5z)-5-(5-bromo-2-oxo-1,2-dihydro-3h-indol-3-ylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanedioic acid
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	Z8A	n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]hexacosanamide
Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(Br)nc12	Z8B	5'-azido-8-bromo-5'-deoxyadenosine
CC(C)(O)C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc3cc(ccc23)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4	Z8G	n-[(3r,3as,9bs)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1h-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide
OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	Z8H	beta-l-gulopyranose
CC(C)(O)CN1[C@@H](C[C@@H](F)C1=O)C(=O)N2CC[C@@]3([C@H]2CCc4cc(ccc34)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5	Z8I	(3r,5s)-3-fluoro-5-[(3ar,9br)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3h-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
O=C(Cc1ccc(cc1)C2=NNC(=O)c3ccccc23)N4CCc5ccccc45	Z8O	4-{4-[2-(2,3-dihydro-1h-indol-1-yl)-2-oxoethyl]phenyl}phthalazin-1(2h)-one
C[S](=O)(=O)NCc1ccc(cc1)c2cccc(c2)C(O)=O	Z8R	3-[4-(methylsulfonylaminomethyl)phenyl]benzoic acid
OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	Z8T	beta-l-glucopyranose
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N[C@H]1CO	Z8V	n-[(2r,3s,4r,5r,6r)-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide
CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc3ocnc3)Cc4ccccc4	Z8Z	n~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-n-[(2r,5r)-5-{[(1,3-oxazol-5-ylmethoxy)carbonyl]amino}-1,6-diphenylhexan-2-yl]-l-valinamide
OC(=O)CCCCN(CCc1ccccc1OCc2ccc(CCc3ccccc3)cc2)Cc4ccc(cc4)C(O)=O	Z90	4-({(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)benzyl]oxy}phenyl)ethyl]amino}methyl)benzoic acid
COc1ccc(cc1OC)C\2=NNC(=O)C\2=N/Nc3ccc(Cl)cc3	Z92	(4e)-4-[(4-chlorophenyl)hydrazono]-5-(3,4-dimethoxyphenyl)-2,4-dihydro-3h-pyrazol-3-one
COc1ccc2C=[N+](C[C@]3(NC(=O)NC3=O)c4ccc(cc4)c5cccnc5)C(=O)c2c1	Z93	2-{[(4r)-2,5-dioxo-4-(4-pyridin-3-ylphenyl)imidazolidin-4-yl]methyl}-6-methoxy-1-oxo-1h-isoindolium
CC(=O)Nc1ccc(cc1)[C@@H]2NC(=O)NC2=O	Z94	n-{4-[(4s)-2,5-dioxoimidazolidin-4-yl]phenyl}acetamide
Cn1cncc1[C@H](O)C2=Cc3cccnc3[C@@H](N4CCN(CC4)C(=O)OC(C)(C)C)c5ccc(Cl)cc25	Z96	tert-butyl 4-{(11s)-8-chloro-6-[(r)-hydroxy(1-methyl-1h-imidazol-5-yl)methyl]-11h-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl}piperazine-1-carboxylate
Cc1ncc(CO[P](O)(O)=O)c(C=NCCC[C@H](N)C(O)=O)c1O	Z97	(e)-n~5~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-l-ornithine
Cc1ncc(CO[P](O)(O)=O)c(C=NCC[C@H](N)C(O)=O)c1O	Z98	(2s)-2-amino-4-{[(1z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}butanoic acid
N[C@@](CC1c2ccccc2Oc3ccccc13)([C@H]4C[C@@H]4C(O)=O)C(O)=O	Z99	2-[(1s,2s)-2-carboxycyclopropyl]-3-(9h-xanthen-9-yl)-d-alanine
COC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)CCCc1ccc(Br)cc1	Z9A	methyl n~2~-[4-(4-bromophenyl)butanoyl]-d-asparaginyl-l-alaninate
OC[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)O1	Z9D	4-deoxy-beta-d-xylo-hexopyranose
OC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1O	Z9E	1-thio-alpha-d-glucopyranose
NC(=O)C[C@@H](NC(=O)CCCc1ccc(Br)cc1)C(O)=O	Z9G	n~2~-[4-(4-bromophenyl)butanoyl]-d-asparagine
CO[C@@H]1[C@@H](CO[S](O)(=O)=O)O[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1OC	Z9H	3,4-di-o-methyl-2,6-di-o-sulfo-alpha-d-glucopyranose
C[S](=O)(=O)N1CCC[C@@H]1CN	Z9I	1-[(2r)-1-(methanesulfonyl)pyrrolidin-2-yl]methanamine
NCCSCc1cccc(CSCCC(O)=O)c1	Z9J	3-{[(3-{[(2-aminoethyl)sulfanyl]methyl}phenyl)methyl]sulfanyl}propanoic acid
CO[C@H]1[C@H](O)[C@@H](O[C@@H](O)[C@@H]1O[S](O)(=O)=O)C(O)=O	Z9K	3-o-methyl-2-o-sulfo-alpha-l-idopyranuronic acid
CO[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O	Z9L	methyl 2,3,6-tri-o-sulfo-alpha-d-glucopyranoside
N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@@H]1O	Z9M	2-amino-2-deoxy-4-o-phosphono-beta-d-glucopyranose
OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O	Z9N	alpha-d-fructofuranose
C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O	Z9W	2-acetamido-2-deoxy-beta-d-quinovopyranose
CC(C)[C@@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@@H](CC[C@H](Cc2ccccc2)NC(=O)OCc3cccnc3)Cc4ccccc4	Z9Z	pyridin-3-ylmethyl [(2r,5s)-5-{[n-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-d-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate
O[B-](O)(O)CNC(=O)c1ccccc1Cl	ZA2	[(2-chlorophenyl)carbonylamino]methyl-trihydroxy-boron
O[B-](O)(O)CNC(=O)c1ccccc1[N+]([O-])=O	ZA3	trihydroxy-[[(2-nitrophenyl)carbonylamino]methyl]boron
O[B-](O)(O)CNC(=O)c1ccccc1F	ZA4	[(2-fluorophenyl)carbonylamino]methyl-trihydroxy-boron
O[B-](O)(O)CNC(=O)c1c(F)cccc1F	ZA5	[(2,6-difluorophenyl)carbonylamino]methyl-trihydroxy-boron
C[C@H](N(C)Cc1onc(n1)C(c2ccccc2)c3ccccc3)c4sccc4	ZA6	(1s)-n-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-n-methyl-1-(thiophen-2-yl)ethan-1-amine
C1CNC[C@@H](C1)c2cccc3[nH]ccc23	ZA9	4-[(3s)-piperidin-3-yl]-1h-indole
Cc1oc(nc1CCOc2cccc(Cc3nn(nc3CC(O)=O)c4ccccc4)c2)c5ccccc5	ZAA	(5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-2-phenyl-2h-1,2,3-triazol-4-yl)acetic acid
NCc1cccc(c1)N=Nc2cccc(CC(O)=O)c2	ZAB	(3-{(z)-[3-(aminomethyl)phenyl]diazenyl}phenyl)acetic acid
Nc1ncnc2n(C[C@H](O)CO[P](O)(O)=O)cnc12	ZAD	(s)-1'-(2',3'-dihydroxypropyl)-adenine
CN[C@H](Cc1ccccc1)C(O)=O	ZAE	n-methyl-d-phenylalanine
C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)[P@](O)(=O)O[C@@H](Cc2ccccc2)C(O)=O	ZAF	o-(((1r)-((n-phenylmethoxycarbonyl-l-alanyl)amino)ethyl)hydroxyphosphono)-l-benzylacetic acid
C[C@H](NC(=O)OCc1ccccc1)C(=O)N2CCC[C@H]2C(O)=O	ZAH	n-[(benzyloxy)carbonyl]-l-alanyl-l-proline
Cc1ncc(CO[P](O)(O)=O)c([C@H](NCCCC[C@H](N)C(O)=O)N[C@H](CS)C(O)=O)c1O	ZAI	(2~{s})-2-azanyl-6-[[(~{r})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-[[(2~{s})-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]methyl]amino]hexanoic acid
N[C@H](CC1CCCCC1)C(O)=O	ZAL	3-cyclohexyl-d-alanine
CN(Cc1cc(ccc1N)C(=O)N(C)Cc2cc3ccccc3n2C)C(C)=O	ZAM	3-[(acetyl-methyl-amino)-methyl]-4-amino-n-methyl-n-(1-methyl-1h-indol-2-ylmethyl)-benzamide
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	ZAN	5'-o-[(s)-hydroxy{[(s)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine
NC(=N)c1ccc(cc1)[C@H](NC(=O)OCc2ccccc2)[P](O)(O)=O	ZAP	[n-(benzyloxycarbonyl)amino](4-amidinophenyl)methane-phosphonate
COc1cc(ccc1OC(F)F)C2=NNC(=O)C=C2	ZAR	6-(4-difluoromethoxy-3-methoxy-phenyl)-2h-pyridazin-3-one
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O	ZAS	5'-azido-5'-deoxyadenosine
C\C(=N/NC(N)=N)c1ccc(NC(=O)Nc2ccc(cc2)\C(C)=N\NC(N)=N)cc1	ZAT	4,4'-diacetyldiphenylurea-bis(guanylhydrazone)
O=C(c1cccnc1)c2cccnc2	ZAW	di(pyridin-3-yl)methanone
OCCCCCC1CCCCC1	ZAZ	5-cyclohexylpentan-1-ol
CO[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1OC	ZB0	2,3-di-o-methyl-alpha-d-glucopyranose
CO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	ZB1	3-o-methyl-alpha-d-glucopyranose
CO[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZB2	2-o-methyl-alpha-d-glucopyranose
COC[C@H]1O[C@H](O)[C@H](OC)[C@@H](O)[C@@H]1O	ZB3	2,6-di-o-methyl-alpha-d-glucopyranose
COc1ccccc1N2CCN(CC2)[C@H]3CCCC[C@@H]3N[S](=O)(=O)c4ccccc4	ZB4	n-{(1s,2s)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide
C[C@@H]1CCC[C@@H](N1C(=O)CCS)C(O)=O	ZB6	(2r,6r)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid
CN([C@@H]1CCCN(C1)C(=O)CNc2cc(Cl)cc(Cl)c2)c3ncnc4[nH]ccc34	ZB9	2-(3,5-dichloroanilino)-1-{(3r)-3-[methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}ethan-1-one
CC(=C)CC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@H](O[C@@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]34CO4)C=C1C	ZBA	12,13-epoxytrichothec-9-ene-3,4,8,15-tetrol-4,15-diacetate-8-isovalerate
NC1=NC(=O)N(C[C@H](O)CO[P](O)(O)=O)C=C1Br	ZBC	(2s)-3-(4-amino-5-bromo-2-oxopyrimidin-1(2h)-yl)-2-hydroxypropyl dihydrogen phosphate
C[C@H](CCO)N(C)C(=O)CCCN1c2ccccc2N(Cc3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[S]1(=O)=O	ZBD	4-{3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl]-2,2-dioxido-2,1,3-benzothiadiazol-1(3h)-yl}-n-[(2r)-4-hydroxybutan-2-yl]-n-methylbutanamide
N[C@@H](CCC(=O)N[C@@H](CCC(=O)N(O)c1cccc(c1)C#C)C(=O)NCC(O)=O)C(O)=O	ZBF	l-gamma-glutamyl-n-(3-ethynylphenyl)-n-hydroxy-l-glutaminylglycine
CNC(=O)[C@H]1CCCc2sc(C)nc12	ZBH	(4s)-n,2-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)N2CC\C(CC2)=C3/c4ccc(Cl)cc4CCc5cc(O)cnc35	ZBL	8-chloro-11-(1-beta-d-glucopyranuronosylpiperidin-4-ylidene)-3-hydroxy-6,11-dihydro-5h-benzo[5,6]cyclohepta[1,2-b]pyridine
BrCc1cc(CBr)cc(CBr)c1	ZBR	1,3,5-tris(bromomethyl)benzene
O=C(Cc1ccccc1)Nc2sc(nn2)[C@H]3CCC[C@@H](C3)c4sc(NC(=O)Cc5ccccc5)nn4	ZBS	2-phenyl-~{n}-[5-[(1~{s},3~{s})-3-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamide
CC[C@H](C)C1=NCCS1	ZBT	2-[(1s)-1-methylpropyl]-4,5-dihydro-1,3-thiazole
O[C@H](CO[P](O)(O)=O)CN1C=C(Br)C(=O)NC1=O	ZBU	(s)-1'-(2',3'-dihydroxypropyl)-5-bromo-uracil
CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3cc2[C@H]1C(=O)OC	ZBX	methyl (1r,2r,4s)-2-ethyl-7-methoxy-2,4,5-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1h-tetracene-1-carboxylate
N[C@@H](CSC(=O)c1ccccc1)C(O)=O	ZBZ	s-(phenylcarbonyl)-l-cysteine
Fc1cc(N2C[C@H](CNc3ccon3)OC2=O)c(F)c(F)c1N4CCC(=O)C=C4	ZC0	contezolid
CC(=O)Nc1sc2ccc(F)cc2n1	ZC3	n-(5-fluoranyl-1,3-benzothiazol-2-yl)ethanamide
Fc1ccc(nc1)c2[nH]ncc2	ZC9	(2p)-5-fluoro-2-(1h-pyrazol-5-yl)pyridine
OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	ZCD	alpha-d-idopyranose
CN(Cc1cnn(C)c1)Cc2onc(n2)C3(CCCC3)c4ccc(C)cc4	ZCF	n-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-n-[(1-methyl-1h-pyrazol-4-yl)methyl]methanamine
Brc1[nH]ccn1	ZCI	2-bromo-1h-imidazole
N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(O)=O	ZCL	3,4-dichloro-l-phenylalanine
[Cm+3]	ZCM	curium ion
Oc1cccc(c1)[N+]([O-])=O	ZCQ	3-nitrophenol
C[C@H]1O[C@H](CC(O)=O)CC2=C1C(=O)c3c(O)c(cc(O)c3C2=O)c4cc(O)c5C(=O)C6=C([C@@H](C)O[C@H](CC(O)=O)C6)C(=O)c5c4O	ZCT	2,2'-[(1r,1'r,3s,3's)-6,6',9,9'-tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1h,1'h-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetic acid
OCCc1c[nH]c2ccccc12	ZCW	2-(1h-indol-3-yl)ethanol
NC1=NC(=O)N(C[C@H](O)CO[P](O)(O)=O)C=C1	ZCY	(s)-1'-(2',3'-dihydroxypropyl)-cytosine
CO[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@@H]1O	ZCZ	4,6-dideoxy-4-{[(2r)-2,4-dihydroxybutanoyl]amino}-2-o-methyl-alpha-d-mannopyranose
CO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1O	ZD0	methyl 4,6-dideoxy-4-{[(2r)-2,4-dihydroxybutanoyl]amino}-alpha-d-mannopyranoside
N[C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	ZD1	(1r,4s,5s,6r)-4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl alpha-d-glucopyranoside
Nc1ncnc2n(CC[C@H](O)C(O)=O)cnc12	ZD2	(2s)-4-(6-amino-9h-purin-9-yl)-2-hydroxybutanoic acid
Cc1ccc2nc(cc(N3CCN[C@H](CO)C3)c2c1)C(F)(F)F	ZD3	{(2s)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl}methanol
Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	ZD4	2-chloroadenosine 5'-(trihydrogen diphosphate)
Cc1ccc2nc(cc(N3CCN[C@@H](CO)C3)c2c1)C(F)(F)F	ZD5	{(2r)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl}methanol
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4	ZD6	vandetanib
CCc1cc2N(Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)C(=O)CCc2c(CC)n1	ZD7	5,7-diethyl-1-{[2'-(1h-tetrazol-5-yl)biphenyl-4-yl]methyl}-3,4-dihydro-1,6-naphthyridin-2(1h)-one
CC#CNCc1cc2C(=O)NC(=Nc2cc1C)C	ZD9	2,7-dimethyl-6-[(prop-1-yn-1-ylamino)methyl]quinazolin-4(3h)-one
C[C@H]1O[C@H](C[C@@H]1O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3c(N)ncnc23	ZDA	2',5'-dideoxyadenosine 3'-(tetrahydrogen triphosphate)
C[C@@H]1O[C@@H](CC(O)=O)[C@@H](O)[C@H](O)[C@@H]1O	ZDC	3,7-anhydro-2,8-dideoxy-l-glycero-d-gluco-octonic acid
CCN(CCn1cccn1)Cc2onc(n2)C3(CCCC3)c4ccc(C)cc4	ZDF	n-ethyl-n-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(1h-pyrazol-1-yl)ethan-1-amine
Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(cc3)C#CCCO[N+]([O-])=O)C(=O)NN4CCCCC4	ZDG	4-[4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate
Cc1cc(C[C@H](N)C(O)=O)ccc1O	ZDJ	3-methyl-l-tyrosine
COCC1CCN(CC1)Cc2onc(n2)C(c3ccccc3)c4ccccc4	ZDK	1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(methoxymethyl)piperidine
CN1CCN(C)C1	ZDL	1,3-dimethylimidazolidine
CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	ZDM	nonyl 4-o-alpha-d-glucopyranosyl-beta-d-glucopyranoside
CO[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O	ZDO	methyl 2-deoxy-6-o-sulfo-2-(sulfoamino)-alpha-d-glucopyranoside
C[C@](N)(CCC[C@H](N)C(O)=O)C(O)=O	ZDP	(2s,6s)-2,6-diamino-2-methylheptanedioic acid
C[C@@](N)(CCC[C@H](N)C(O)=O)C(O)=O	ZDR	(2r,6s)-2,6-diamino-2-methylheptanedioic acid
NCCCC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O	ZDU	5-(3-aminopropyl)-2'-deoxyuridine-5'-monophosphate
NCc1cccc(F)c1	ZDV	1-(3-fluorophenyl)methanamine
CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/CCCC(C)(C)O	ZE0	(3'e)-3',4'-didehydro-1,2-dihydro-psi,psi-caroten-1-ol
COc1ccc(c2CCCCc12)[S](=O)(=O)N3CCC(O)(CO)CC3	ZE2	4-(hydroxymethyl)-1-(4-methoxy-5,6,7,8-tetrahydronaphthalene-1-sulfonyl)piperidin-4-ol
OCCCCCCC1CCCCC1	ZE7	6-cyclohexylhexan-1-ol
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC=NC2=O	ZE8	zebularine
CC(=O)N1N[C@H](C[C@@H]1c2occc2)c3oc(C)cc3	ZE9	1-[(3r,5r)-5-(furan-2-yl)-3-(5-methylfuran-2-yl)pyrazolidin-1-yl]ethan-1-one
CC(/CO)=C\CNc1ncnc2[nH]cnc12	ZEA	(2e)-2-methyl-4-(9h-purin-6-ylamino)but-2-en-1-ol
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=C[C@@H](O)NC2=O	ZEB	4-hydroxy-3,4-dihydro-zebularine
N[S](=O)(=O)c1sc2cc(O)ccc2n1	ZEC	6-hydroxy-1,3-benzothiazole-2-sulfonamide
C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc2ccccc2	ZED	l-proline, 1-[(2s)-3-mercapto-2-methyl-1-oxopropyl]-4-(phenylthio)-, 4s
OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	ZEE	beta-l-talopyranose
Fc1ccc(cc1)c2scc(n2)c3ccc(cc3)[S](=O)(=O)N4CCOCC4	ZEG	4-{4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzene-1-sulfonyl}morpholine
COc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1	ZEI	(2e)-3-(4-chlorophenyl)-n-(3-methoxyphenyl)prop-2-enamide
CNC(=O)c1cccc(NC(C)=O)c1	ZEK	3-acetamido-n-methylbenzamide
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZEL	methyl beta-d-altropyranoside
CC1=C(CCC(O)=O)C2=Cc3n4[Zn][N@]5C(=CC6=NC(=C(O)c4c(C)c3CCC(O)=O)C(=C6C=C)C)C(=C(C=C)C5=CC1=N2)C	ZEM	20-oxo-protoporphyrin ix containing zn(ii)
Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3CCN(CC3)C(=O)C4CCN(CC4)c5ccncc5	ZEN	[4-(6-chloro-naphthalene-2-sulfonyl)-piperazin-1-yl]-(3,4,5,6-tetrahydro-2h-[1,4']bipyridinyl-4-yl)-methanone
CCN(CC)[S](=O)(=O)c1ccc(cc1)c2csc(Cc3ccccc3F)n2	ZEP	n,n-diethyl-4-{2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl}benzene-1-sulfonamide
C[C@H]1CCCC(=O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1	ZER	(3s,11e)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1h-2-benzoxacyclotetradecine-1,7(8h)-dione
OC(=O)CN1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c3ccc(Cl)cc13	ZES	[3-(4-bromo-2-fluoro-benzyl)-7-chloro-2,4-dioxo-3,4-dihydro-2h-quinazolin-1-yl]-acetic acid
OCCCCCCCCC(O)=O	ZEU	9-hydroxynonanoic acid
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@@]([O-])(=S)O[C@H]5[C@H](F)[C@@H](O[C@@H]5CO[P@@]([O-])(=S)O[C@@H]3[C@@H]4F)n6cnc7c(N)ncnc67	ZEV	(2r,5r,7r,8s,10r,12ar,14r,15s,15ar,16r)-7-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-14-(6-amino-9h-purin-9-yl)-15,16-difluoro-2,10-bis(sulfanyl)octahydro-2h,10h,12h-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
C[C@H]1C=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@H]1O	ZEX	(1r,2s)-4-{(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol
C\C(CO)=C\CNc1ncnc2[nH]cnc12	ZEZ	(2z)-2-methyl-4-(9h-purin-6-ylamino)but-2-en-1-ol
Cc1cccc(CN)c1	ZF0	1-(3-methylphenyl)methanamine
Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O	ZF1	7-hydroxy-3-(4-hydroxyphenyl)-4h-chromen-4-one
C[C@H](N1[C@@H]2CC[C@H]1C[C@H](C2)C(O)=O)c3ccc4ccc(O[C@@H]5CC[C@@H](CC5)C(F)(F)F)c(c4c3)C(F)(F)F	ZF7	(1r,3s,5s)-8-{(1s)-1-[8-(trifluoromethyl)-7-{[(1s,4r)-4-(trifluoromethyl)cyclohexyl]oxy}naphthalen-2-yl]ethyl}-8-azabicyclo[3.2.1]octane-3-carboxylic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	ZF9	adenosine 5'-hexaphosphate
O=C(N[C@H](Cc1ccccc1)C(=O)C[N+]#N)OCc2ccccc2	ZFB	(3r)-3-{[(benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium
CCCCCCCCCCCO	ZFC	undecan-1-ol
C\C=C(/C)c1sc(cc1)c2ccc(cc2)N(C)C	ZFG	4-{5-[(2e)-but-2-en-2-yl]thiophen-2-yl}-n,n-dimethylaniline
CC(=O)Nc1ccccc1[S](C)(=O)=O	ZFI	n-[2-(methanesulfonyl)phenyl]acetamide
CCN(CC)c1ccc2c3ccc(\C=C\C)cc3C(C)(C)c2c1	ZFJ	(4ap)-n,n-diethyl-9,9-dimethyl-7-[(1e)-prop-1-en-1-yl]-9h-fluoren-2-amine
C/C=C(C)/c1sc(cc1)c2ccc(cc2)N3CCC3	ZFP	1-(4-{5-[(2e)-but-2-en-2-yl]thiophen-2-yl}phenyl)azetidine
C[C@H](O)CCCC(=O)CCC\C=C\c1cc(O)cc(O)c1	ZFR	(1e,10s)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)ccn1	ZFS	n-methyl-4-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]pyridine-2-carboxamide
CC(C)Oc1cc(C2CCN(CC2)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(C)cc1Nc4ncc(Cl)c(N)n4	ZFW	4-amino-5-chloro-2-{4-(1-beta-d-glucopyranuronosylpiperidin-4-yl)-5-methyl-2-[(propan-2-yl)oxy]anilino}pyrimidine
CC(C)(C(=O)Nc1ccc(cn1)c2cncc(n2)C(F)(F)F)c3csc(N[S](=O)(=O)C4CC4)n3	ZFY	2-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}-2-methyl-n-{5-[6-(trifluoromethyl)pyrazin-2-yl]pyridin-2-yl}propanamide
CC(=O)Nc1cccc(C)c1	ZG0	n-(3-methylphenyl)acetamide
CCn1ncc2c(NC3CCOCC3)c(cnc12)c4onc(CC(=O)N5CCCC5)n4	ZG1	1-ethyl-5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]-n-(tetrahydro-2h-pyran-4-yl)-1h-pyrazolo[3,4-b]pyridin-4-amine
CCn1ncc2c(NC3CCOCC3)c(cnc12)c4oc(Cc5ccccc5)c(CC(=O)N6CCCC6)n4	ZG2	5-[5-benzyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-oxazol-2-yl]-1-ethyl-n-(tetrahydro-2h-pyran-4-yl)-1h-pyrazolo[3,4-b]pyridin-4-amine
CCOc1cncc(n1)c2ccc(nc2)C(=O)NC3(CC3)c4csc(N[S](=O)(=O)C5CC5)n4	ZG4	n-(1-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}cyclopropyl)-5-(6-ethoxypyrazin-2-yl)pyridine-2-carboxamide
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)N2CCN(CC2)C3=Nc4ccccc4Sc5ccccc35	ZG5	11-(4-beta-d-glucopyranuronosylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine
CC(=O)Nc1onc(C)c1	ZG6	n-(3-methyl-1,2-oxazol-5-yl)acetamide
Oc1n2nc(c(C#N)c2ncc1Oc3cccc(Br)c3)C4(CC4)c5ccc(Cl)cc5	ZG7	(8s)-6-(3-bromophenoxy)-2-[1-(4-chlorophenyl)cyclopropyl]-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carbonitrile
COC[C@H]1O[C@@H](OC[C@@H]2COCCO2)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O	ZG9	[(2s)-1,4-dioxan-2-yl]methyl 2-acetamido-2-deoxy-6-o-methyl-beta-d-glucopyranoside
CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@H](C(O)=O)[C@@](O)(C(O)=O)[C@@]1(O2)C(O)=O	ZGA	zaragozic acid a
COc1ccc(CCC(O)=O)cc1C	ZGB	3-(4-methoxy-3-methylphenyl)propanoic acid
COc1ccc(CCC(O)=O)cc1	ZGC	3-(4-methoxyphenyl)propanoic acid
CNc1cc(Oc2c(Cl)cc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2Cl)ncn1	ZGD	n-(3,5-dichloro-4-{[6-(methylamino)pyrimidin-4-yl]oxy}phenyl)-n'-[3-(trifluoromethyl)phenyl]urea
CC(=O)N[C@@H]1[C@@H](NC(N)=N)C(=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)F	ZGE	5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-3-fluoro-d-glycero-d-galacto-non-2-enonic acid
CC(=O)Nc1cc2OCOc2cc1Cl	ZGF	n-(6-chloro-2h-1,3-benzodioxol-5-yl)acetamide
COc1ccccc1n2cc(c3ccc(cc3)c4ccccc4)[n+]5CCCCCc25	ZGG	8-(2-methoxyphenyl)-10-(4-phenylphenyl)-1$l^{4},8-diazabicyclo[5.3.0]deca-1(7),9-diene
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c4sc5ccccc5n4)C2(C)C)C(C)(C)C	ZGI	(1r,2s,5s)-n-{(2s)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[n-(tert-butylcarbamoyl)-3-methyl-l-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
COc1ccccc1c2c[n+](c3NCCCCn23)c4ccc(cc4)c5ccccc5	ZGJ	3-(2-methoxyphenyl)-1-(4-phenylphenyl)-6,7,8,9-tetrahydro-5~{h}-imidazo[1,2-a][1,3]diazepine
COc1ccccc1NC(C)=O	ZGK	n-(2-methoxyphenyl)acetamide
N[C@H](CCC(O)=O)C(N)=O	ZGL	d-alpha-glutamine
O[C@@H](CCC(O)=O)CC(=O)C(O)=O	ZGM	(4s)-4-hydroxy-2-oxoheptanedioic acid
CC(C)(C)[C@H](NC(=O)NC1(CCCCC1)C[S](=O)(=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C#N)C3(C)C	ZGO	(1r,2s,5s)-n-{(1s)-1-cyano-2-[(3s)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-n-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-l-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Cc1c(O)nc(CC(S)=O)c(C)c1O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N	ZGP	5'-o-[(r)-hydroxy{[2-hydroxy-3,5-dimethyl-6-(2-oxo-2-sulfanylethyl)pyridin-4-yl]oxy}phosphoryl]guanosine
CC(=O)NCc1ccccc1C	ZGQ	n-[(2-methylphenyl)methyl]acetamide
C[C@H](O)CCCC(=O)CCC\C=C\c1cc(O)cc(O)c1C(O)=O	ZGR	2,4-dihydroxy-6-[(1e,10s)-10-hydroxy-6-oxoundec-1-en-1-yl]benzoic acid
CC\C=C/C/C=C\C\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OCC[N+](C)(C)C	ZGS	[(2~{r})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (9~{z},12~{z},15~{z})-octadeca-9,12,15-trienoate
NC1=Nc2n(C[C@H](O)CO[P](O)(O)=O)cnc2C(=O)N1	ZGU	(s)-1'-(2',3'-dihydroxypropyl)-guanine
CC[C@H](O)\C=C\C=C(C)\C=C\C(=O)NC(=O)\C=C\C1=CCN1C(O)=O	ZGV	4-[(1e)-3-{[(2e,4e,6e,8s)-8-hydroxy-4-methyldeca-2,4,6-trienoyl]amino}-3-oxoprop-1-en-1-yl]azete-1(2h)-carboxylic acid
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)C2(C)C	ZGW	nirmatrelvir
CC(=O)N1CCNC=C1	ZGX	1-(3,4-dihydropyrazin-1(2h)-yl)ethan-1-one
NC(=O)c1c(F)cccc1Nc2nc(Nc3ccc(cc3)[S](=O)(=O)NCC#N)ncc2Br	ZGY	2-[(5-bromo-2-{4-[(cyanomethyl)sulfamoyl]anilino}pyrimidin-4-yl)amino]-6-fluorobenzamide
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O	ZH0	n~2~-[(benzyloxy)carbonyl]-n-{(2s)-1-oxo-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-leucinamide
COC(=O)c1cccc(c1)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2	ZH1	methyl 4'-(alpha-d-mannopyranosyloxy)biphenyl-3-carboxylate
C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO	ZH2	4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-n-[(2s,3r)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
O[Zn-](O)O	ZH3	zinc trihydroxide
C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2cccc(N)c2)C(=O)N=O	ZH4	4-[4-(3-aminophenyl)buta-1,3-diyn-1-yl]-n-[(2s,3r)-3-hydroxy-1-nitroso-1-oxobutan-2-yl]benzamide
CC1(N)CCN(CC1)c2cnc3c([nH]nc3Sc4ccccc4Cl)n2	ZH5	1-{3-[(2-chlorophenyl)sulfanyl]-1h-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine
COC[C@@H](C[C@H]1O[C@](O)([C@H](C)[C@@H](O)[C@H]1C)[C@H](O)[C@@H]2C[C@H](OC)[C@@H](O)CC/C=C(C)/C=C/[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)[C@H](C)\C=C(C)\C=C(C)\C=C(/C)C(=O)O2)O[C@H]4C[C@](C)(O)[C@@H](O[C@H]5C[C@@H](OC)[C@H](O)[C@@H](C)O5)[C@H](C)O4	ZH7	(3~{e},5~{e},7~{e},9~{r},10~{r},11~{e},13~{e},17~{s},18~{s},20~{s})-18-methoxy-20-[(~{r})-[(2~{r},3~{r},4~{s},5~{r},6~{r})-6-[(2~{r})-3-methoxy-2-[(2~{r},4~{s},5~{s},6~{s})-5-[(2~{s},4~{r},5~{r},6~{r})-4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4,6-dimethyl-4-oxidanyl-oxan-2-yl]oxy-propyl]-3,5-dimethyl-2,4-bis(oxidanyl)oxan-2-yl]-oxidanyl-methyl]-10-[(2~{r},3~{s},4~{s},5~{r},6~{s})-5-methoxy-6-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,5,7,9,13-pentamethyl-17-oxidanyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCC2=Nc3cccc[n+]3C(=O)C2	ZH8	~{n}-[(2~{r},3~{r},4~{r},5~{s},6~{r})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-2-[(4-oxidanylidene-3~{h}-pyrido[1,2-a]pyrimidin-2-yl)methoxy]oxan-3-yl]ethanamide
CC(=O)Nc1ccc2C(=O)CCCc2c1	ZHA	~{n}-(5-oxidanylidene-7,8-dihydro-6~{h}-naphthalen-2-yl)ethanamide
C[C@H]1CCC[C@@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1	ZHB	(3s,7s,11e)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1h-2-benzoxacyclotetradecin-1-one
COCCC[C@H]1O[C@@](O)([C@H](C)[C@@H]2C[C@H](OC)[C@H](O)/C=C(C)/C=C(C)/C=C(\C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](C)\C=C(C)\C=C(OC)\C=C(/C)C(=O)O2)[C@H](OC)[C@@H](O)[C@]1(C)O[C@H]4C[C@H](O)[C@H](O[C@H]5C[C@@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](C)O4	ZHD	(3~{e},5~{z},7~{e},9~{r},10~{s},11~{e},13~{e},15~{e},17~{r},18~{s},20~{s})-20-[(1~{r})-1-[(2~{s},3~{r},4~{r},5~{s},6~{r})-5-[(2~{s},4~{s},5~{s},6~{r})-5-[(2~{s},4~{r},5~{r},6~{r})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-4-oxidanyl-oxan-2-yl]oxy-3-methoxy-6-(3-methoxypropyl)-5-methyl-2,4-bis(oxidanyl)oxan-2-yl]ethyl]-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2~{r},3~{s},4~{r},5~{r},6~{s})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-17-oxidanyl-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCC2CCCCC2	ZHE	cyclohexylmethyl 2-acetamido-2-deoxy-beta-d-glucopyranoside
CCC[C@H](NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)N3CCc4sccc4C3	ZHF	n-[(2s)-1-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)-1-oxopentan-2-yl]-3-[(1h-imidazol-1-yl)methyl]benzamide
C[C@@H](O)c1c(O)cc(O)c([C@@H](C)O)c1O	ZHG	2,4-bis[(1r)-1-oxidanylethyl]benzene-1,3,5-triol
COc1ccc(CCN)cc1	ZHH	2-(4-methoxyphenyl)ethanamine
COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3)ccc1O	ZHJ	5-hydroxy-n-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-phenyl-1,6-dihydropyrimidine-4-carboxamide
C[C@@H](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)c(Cl)c2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O	ZHK	(2r)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-n-(4-sulfamoylphenyl)propanamide
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@H]3C[C@@H]4[C@H](C3)C(=O)O[C@H]24	ZHL	(3s,3ar,5s,6s,6as)-2-oxohexahydro-2h-3,5-methanocyclopenta[b]furan-6-yl 2-acetamido-2-deoxy-beta-d-glucopyranoside
Cc1nnn(C2CCNCC2)c1c3cccc(Oc4cc(Br)ccc4Br)n3	ZHM	2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1h-1,2,3-triazol-5-yl]pyridine
CCCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCCCCC	ZHN	pentyl (3,5-dihydroxy-2-nonanoylphenyl)acetate
CNc1nc(cn2c(C)nnc12)c3nc4ccc(cc4n3Cc5ccccc5)N6CCN(C)CC6	ZHO	~{n},3-dimethyl-6-[6-(4-methylpiperazin-1-yl)-1-(phenylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CC1=C(O)C(=O)C=CN1C[C@H](O)CO[P](O)(O)=O	ZHP	(s)-1'-(2',3'-dihydroxypropyl)-hydroxypyridone
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCCc2ccc3occc3c2	ZHR	2-(1-benzofuran-5-yl)ethyl 2-acetamido-2-deoxy-beta-d-glucopyranoside
CN(C)CCN1CCC(CC1)n2nnc(C)c2c3cccc(Oc4cc(C)cc(C)c4)n3	ZHS	2-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1h-1,2,3-triazol-1-yl}piperidin-1-yl)-n,n-dimethylethan-1-amine
CN(C)CCCN1CCN(CCN(CC1)Cc2cccc(n2)C(O)=O)Cc3cccc(n3)C(O)=O	ZHT	6-[[4-[(6-carboxypyridin-2-yl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
C\C=C(/C)C(=O)C[C@H]1C[C@H](O)[C@@H](C)CCCC\C=C(C)\[C@H]2C=C[C@H]3C[C@@H](C)C[C@@H](C)[C@H]3[C@@H]2C(=O)C4=C(O)C[N@]1C4=O	ZHU	alchivemycin a
CN(C)CCN1CCC(CC1)n2nnc(C)c2c3cccc(Oc4cc(Br)ccc4Br)n3	ZHV	2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1h-1,2,3-triazol-1-yl}piperidin-1-yl)-n,n-dimethylethan-1-amine
N[C@@H]1CCc2c(O[S](F)(=O)=O)cccc12	ZHW	(1r)-1-amino-2,3-dihydro-1h-inden-4-yl sulfurofluoridate
CC(C)CC(=O)NC1=C(C)N(C)N(C1=O)c2ccccc2	ZHX	~{n}-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-3-methyl-butanamide
COc1cc(Nc2cncc(n2)c3ccc(cc3)C(N)=O)cc(OC)c1OC	ZHY	4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzamide
COc1ccc(CC(N)=O)cc1	ZHZ	2-(4-methoxyphenyl)acetamide
OC(=O)CC(=O)N1CCC[C@H]1C(O)=O	ZI0	n-malonyl-proline
C[C@@H](Oc1ccc(F)c(C(N)=O)c1F)c2oc(Br)c(n2)c3ccc(cc3)C(F)(F)F	ZI1	3-[(1r)-1-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-bis(fluoranyl)benzamide
CC(=O)N[C@@H]1[C@@H](O)[C@H](N)[C@@H](CO)O[C@H]1OC[C@@H]2COCCO2	ZI2	[(2s)-1,4-dioxan-2-yl]methyl 2-acetamido-4-amino-2,4-dideoxy-beta-d-glucopyranoside
CCC(=O)N1CCCc2c1cccc2C(=O)NC3(COC3)c4ccc(Cl)cc4	ZI3	n-[3-(4-chlorophenyl)oxetan-3-yl]-1-propanoyl-1,2,3,4-tetrahydroquinoline-5-carboxamide
CCCCC\C=C/[C@H](C)\C=C/C/C=C\C\C=C/CCCC(=O)N[C@H](C)CO	ZI5	(5z,8z,11z,13s,14z)-n-[(2r)-1-hydroxypropan-2-yl]-13-methylicosa-5,8,11,14-tetraenamide
NC(=O)c1c(F)ccc(OCc2oc(Br)c(n2)c3ccc(cc3)C(F)(F)F)c1F	ZI6	3-[[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]methoxy]-2,6-bis(fluoranyl)benzamide
NC(=O)c1c(F)ccc(OCc2sc3ncc(cc3n2)C(F)(F)F)c1F	ZI7	2,6-bis(fluoranyl)-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide
O[C@H]1CCN(C1)c2ccc(cc2)C(=O)NC3(COC3)c4ccc(Cl)cc4	ZI8	n-[3-(4-chlorophenyl)oxetan-3-yl]-4-[(3s)-3-hydroxypyrrolidin-1-yl]benzamide
NC(=O)c1c(F)ccc(OCc2sc3ncc(cc3n2)C#C)c1F	ZI9	3-[(6-ethynyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-bis(fluoranyl)benzamide
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]2CCC(=O)N2	ZIA	[(2r)-5-oxopyrrolidin-2-yl]methyl 2-acetamido-2-deoxy-beta-d-glucopyranoside
FC(F)(F)Oc1ccc(OCC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1	ZIB	1-[(3as,6as)-5-(1h-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1h)-yl]-2-[4-(trifluoromethoxy)phenoxy]ethan-1-one
NC(=O)c1c[n+](ccc1C(=O)c2ccncc2)[C@@H]3O[C@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O	ZID	isonicotinic-acetyl-nicotinamide-adenine dinucleotide
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)Oc3ccc(cc3)[N+]([O-])=O	ZIE	4-nitrophenyl 2-acetamido-4-o-(2-acetamido-2-deoxy-beta-d-glucopyranosyl)-2-deoxy-beta-d-glucopyranoside
Cc1cc(NC[C@H]2CCCO2)n3ncc(c4ccc(Cl)cc4)c3n1	ZIF	(8r)-3-(4-chlorophenyl)-5-methyl-n-{[(2r)-oxolan-2-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
COc1ncc(cc1N[S](=O)(=O)c2ccc(F)cc2F)c3ccc4nccc(c5ccnnc5)c4c3	ZIG	2,4-difluoro-n-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-yl]benzenesulfonamide
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)=O	ZIL	n-[(benzyloxy)carbonyl]-l-isoleucyl-l-leucine
Clc1ccccc1NC(=O)N2CCN(CC2)C(=O)c3occc3	ZIM	n-(2-chlorophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
Oc1c(Cc2ccccn2)ccc3cccnc13	ZIN	7-(pyridin-2-ylmethyl)quinolin-8-ol
CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C[C@]4(CO4)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C	ZIO	(3s,5r,6s,7r,8r,11r,12s,13r,14s,15s)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-beta-d-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-o-methyl-alpha-l-arabino-hexopyranoside
CC(C)=CCNc1ncnc2[nH]cnc12	ZIP	n-(3-methylbut-2-en-1-yl)-9h-purin-6-amine
C[C@](N)(Cc1c[nH]c2ccccc12)C(O)=O	ZIQ	alpha-methyl-l-tryptophan
CC(C)=CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O	ZIR	n-(3-methylbut-2-en-1-yl)adenosine
Fc1cc(OCC(F)(F)F)ccc1COC(=O)N2CCC3(CC2)CN(C3)C(=O)[C@@H]4CCc5[nH]nnc5C4	ZIS	[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-[(5r)-4,5,6,7-tetrahydro-1h-benzotriazole-5-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	ZIT	azithromycin
N[C@@H](CCN(CCN1CN([C@@H]2O[C@H](CO[PH]([OH-])=O)[C@H](O)[C@H]2O)C3=C1C(=O)N=C(N)N3)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(O)=O	ZIV	(2~{s})-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-[2-azanyl-9-[(2~{r},3~{r},4~{r},5~{r})-5-[bis(oxidanyl)phosphanyloxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-6-oxidanylidene-3~{h}-purin-7-yl]ethyl]amino]-2-azanyl-butanoic acid
Clc1ccc2C[C@@H](Cc2c1)Nc3ncc4CN(Cc4n3)[S](=O)(=O)C5COC5	ZIW	n-[(2s)-5-chloro-2,3-dihydro-1h-inden-2-yl]-6-(oxetane-3-sulfonyl)-6,7-dihydro-5h-pyrrolo[3,4-d]pyrimidin-2-amine
CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(C)=O)[C@@H](C)OC(=O)[C@H](Cc3ccc(OC)cc3)N(C)C(=O)[C@@H]4CCCN4C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C	ZIY	plitidepsin
ICC(=O)NCC(=O)N1CN(CN(C1)C(=O)CNC(=O)CI)C(=O)CNC(=O)CI	ZIZ	n-[2-[3,5-bis[2-(2-iodanylethanoylamino)ethanoyl]-1,3,5-triazinan-1-yl]-2-oxidanylidene-ethyl]-2-iodanyl-ethanamide
CCCCCCCCCC(=O)c1cc(OC)cc(OC)c1	ZJ0	1-(3,5-dimethoxyphenyl)decan-1-one
CC[S](=O)(=O)N([C@@H](C(=O)NC1CCCCC1)c2cccnc2)c3ccc(cc3)C(C)(C)C	ZJ1	(2r)-2-[(4-tert-butylphenyl)(ethanesulfonyl)amino]-n-cyclohexyl-2-(pyridin-3-yl)acetamide
Cc1cc(/C=C/C#N)cc(C)c1N2CC(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23	ZJ2	4-[(8-{4-[(e)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)amino]benzonitrile
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H](Oc5ccc6c(OC(=O)C=C6C(F)(F)F)c5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O	ZJ3	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2r,3s,4r,5r)-3,4-dihydroxy-5-{[2-oxo-4-(trifluoromethyl)-2h-1-benzopyran-7-yl]oxy}oxolan-2-yl]methyl dihydrogen diphosphate
Cc1cccc(C)c1c2sc(cc2)C(O)=O	ZJ4	5-(2,6-dimethylphenyl)thiophene-2-carboxylic acid
C[S](=O)(=O)NC[C@@H]1O[B](O)(O)c2ccccc12	ZJ5	~{n}-[[(3~{r})-1,1-bis(oxidanyl)-3~{h}-2,1$l^{4}-benzoxaborol-3-yl]methyl]methanesulfonamide
Cc1cc(C)c(c(C)c1)c2sc(cc2)C(O)=O	ZJ7	5-(2,4,6-trimethylphenyl)thiophene-2-carboxylic acid
CCCNC(=O)N1CCN(CC1)C(=O)c2occc2	ZJ8	4-(furan-2-carbonyl)-n-propylpiperazine-1-carboxamide
CN(C)C(=O)c1ccc(cc1O)c2onc(c2)C(=O)N[C@@H]3CCc4ccccc34	ZJ9	~{n}-[(1~{r})-2,3-dihydro-1~{h}-inden-1-yl]-5-[4-(dimethylcarbamoyl)-3-oxidanyl-phenyl]-1,2-oxazole-3-carboxamide
Cc1ccccc1c2sc(cc2)C(O)=O	ZJA	5-(2-methylphenyl)thiophene-2-carboxylic acid
CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c4ncnc1c24	ZJB	(2r,3r,4s,5r)-2-(3-amino-5-methyl-1,4,5,6,8-pentaazaacenaphthylen-1(5h)-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CCc1ccccc1c2sc(cc2)C(O)=O	ZJD	5-(2-ethylphenyl)thiophene-2-carboxylic acid
O=C(NC[C@H]1CCCO1)N2CCN(CC2)C(=O)c3sccc3	ZJE	n-{[(2s)-oxolan-2-yl]methyl}-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
Oc1cccc(c1)n2cnc(c2)C(=O)NC3CCCC3	ZJF	~{n}-cyclopentyl-1-(3-hydroxyphenyl)imidazole-4-carboxamide
COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7CCC7)nc2c1	ZJG	cyclobutyl {(2r,4s,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
O=C(NC1CC1)N2CCN(CC2)C(=O)c3occc3	ZJI	n-cyclopropyl-4-(furan-2-carbonyl)piperazine-1-carboxamide
COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7CC(F)(F)C7)nc2c1	ZJJ	3,3-difluorocyclobutyl {(2r,4s,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
O[Ru]12OCO[Ru](N(CN1c3ccccc3)c4ccccc4)N(CN2c5ccccc5)c6ccccc6	ZJK	1-oxidanyl-6,8,9,11-tetraphenyl-2,4-dioxa-6,8,9,11-tetraza-1$l^{5},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane
COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)O[C@@H]7CCC[C@H]7F)nc2c1	ZJM	(1r,2r)-2-fluorocyclopentyl {(2r,4s,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
O=C(NNC(=O)N1CCN(CC1)C(=O)c2occc2)[C@@H]3Cc4ccccc4CN3Cc5ccccc5	ZJN	(3s)-2-benzyl-n'-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
O[Ru]1N(CN([Ru]N(CN1c2ccccc2)c3ccccc3)c4ccccc4)c5ccccc5	ZJO	1-oxidanyl-2,4,6,8-tetraphenyl-2,4,6,8-tetraza-1$l^{4},5$l^{3}-diruthenabicyclo[3.3.0]octane
COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7CCCC7)nc2c1	ZJP	cyclopentyl {(2r,4s,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
O=C(NCC#C)N1CCN(CC1)C(=O)c2occc2	ZJR	4-(furan-2-carbonyl)-n-(prop-2-yn-1-yl)piperazine-1-carboxamide
CC(C)=CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O	ZJS	n-(3-methylbut-2-en-1-yl)adenosine 5'-(dihydrogen phosphate)
OC(=O)c1sc2c(CCc3cc(F)ccc23)c1	ZJT	(9ap)-7-fluoro-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid
OC(=O)CCC(=O)N[C@@H](CC(O)=O)C(O)=O	ZJU	n-succinyl-aspartic acid
COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)O[C@@H](C)C(F)(F)F)nc2c1	ZJV	(2s)-1,1,1-trifluoropropan-2-yl {(2r,4s,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
CCc1nncn1CCNC(=O)N2CCN(CC2)C(=O)c3sc(C)cc3	ZJW	n-[2-(3-ethyl-4h-1,2,4-triazol-4-yl)ethyl]-4-(5-methylthiophene-2-carbonyl)piperazine-1-carboxamide
CC1(N)CCN(CC1)c2cnc3c([nH]nc3c4cccc(Cl)c4F)n2	ZJX	1-[(3p)-3-(3-chloro-2-fluorophenyl)-1h-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OCC7(CC7)C(F)(F)F)nc2c1	ZJY	[1-(trifluoromethyl)cyclopropyl]methyl {(2r,4s,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
NC(=S)NN=C(c1cc(Cl)ccc1N)c2ccccc2[Pt]	ZJZ	7-(2-azanyl-5-chloranyl-phenyl)-3$l^{3}-thia-5,6$l^{4}-diaza-2$l^{3}-platinatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,6,8,10-pentaen-4-amine
CC1=Nc2ccc(cc2C1(C)C)C(=O)N3CCN(CC3)C(=O)NC(C)(C)C	ZK0	n-tert-butyl-4-(2,3,3-trimethyl-3h-indole-5-carbonyl)piperazine-1-carboxamide
O[P](O)(=O)CN1C(=O)C(=O)Nc2cc(c(cc12)N3CCOCC3)C(F)(F)F	ZK1	{[7-morpholin-4-yl-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2h)-yl]methyl}phosphonic acid
Cc1ccccc1CO	ZK2	(2-methylphenyl)methanol
COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)O[C@H](C7CCCC7)C(F)(F)F)nc2c1	ZK4	(1r)-1-cyclopentyl-2,2,2-trifluoroethyl {(2r,4r,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	ZK5	9alpha-fluorocortisol
O=C(Nc1ccccc1)N2CCN(CC2)C(=O)c3occc3	ZK6	4-(furan-2-carbonyl)-n-phenylpiperazine-1-carboxamide
COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7(CCC7)C(F)(F)F)nc2c1	ZK7	1-(trifluoromethyl)cyclobutyl {(2r,4s,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
CCCCCC[P](O)(=O)Oc1cccnc1c2ncccc2O	ZK8	hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphinic acid
Cc1c(F)c(Oc2cccc(C[NH3+])c2)nc(Oc3cccc(c3)C(N)=[NH2+])c1F	ZK9	[3-aminomethylphenyl-oxy-]-[benzamidin-3-yloxy]-3,5-difluoro-4-methyl-pyridine
COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OCC7(C)CC7)nc2c1	ZKA	(1-methylcyclopropyl)methyl {(2r,4s,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
CC(C)(C)OC(=O)Nc1cccc(CNC(=O)N2CCN(CC2)C(=O)c3occc3)c1	ZKC	tert-butyl [3-({[4-(furan-2-carbonyl)piperazine-1-carbonyl]amino}methyl)phenyl]carbamate
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	ZKD	uridine-diphosphate-1-deoxy-1-thio-n-acetylglucosamine
C[C@@](O)(C[C@H](O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)CC(O)=O	ZKE	mevaldyl-coenzyme a
O=[W]123O[Zr]45O[W]67(=O)(O[PH]89[O]%10%11[W]%12%13(=O)(O4)O[W]%14%15(=O)(O5)O[W]%16%17(=O)(O6)O[W]%18%19(=O)(O7)O[W]%20%21(=O)(O1)O[W]%10(=O)(O2)(O%12)O[W]%11%22(=O)(O%13)O[W](=O)(O%14)(O%16)(O[W](=O)(O%20)(O%18)(O%22)[O]8%19%21)[O]9%15%17)O3	ZKG	zirconium(iv) phosphotungstate keggin
COCCNC(=O)N1CCN(CC1)C(=O)c2sccc2	ZKH	n-(2-methoxyethyl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
Clc1cc2c(N[C@@H]3CCOC3)nnc(c4ccncc4)c2cc1Cl	ZKI	6,7-dichloro-n-[(3r)-oxolan-3-yl]-4-(pyridin-4-yl)phthalazin-1-amine
COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)O[C@H](C)C(F)(F)F)nc2c1	ZKJ	(2r)-1,1,1-trifluoropropan-2-yl {(2r,4r,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
C[C@@H](CC(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	ZKK	(2s)-methylsuccinyl-coa
CCCCNC(=O)N1CCN(C[C@@H]1C)C(=O)c2occc2	ZKL	(2r)-n-butyl-4-(furan-2-carbonyl)-2-methylpiperazine-1-carboxamide
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	ZKM	n-[(1s,2r,3e)-2-hydroxy-1-{[(3-o-sulfo-beta-d-galactopyranosyl)oxy]methyl}heptadec-3-en-1-yl]-hexadecanamide
NC(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O	ZKO	n-succinyl-glutamine
CS[Fe]1S[Fe]S[Fe]S1	ZKP	fe3-s4 methylated cluster
Fc1ccccc1NC(=O)N2CCN(CC2)C(=O)c3occc3	ZKQ	n-(2-fluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
OB(O)c1sc(cc1)C(F)(F)F	ZKR	[5-(trifluoromethyl)thiophen-2-yl]boronic acid
O[P](O)(=O)O[C@H]1[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	ZKS	(1r,2r,3r,4r,5r,6s)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
O=C(Nc1ccccn1)N2CCN(CC2)C(=O)c3occc3	ZKU	4-(furan-2-carbonyl)-n-(pyridin-2-yl)piperazine-1-carboxamide
Cc1ccc(CNCC2(F)CCN(CC2)C(=O)c3ccc(F)c(Cl)c3)nc1	ZKV	(3-chloranyl-4-fluoranyl-phenyl)-[4-fluoranyl-4-[[(5-methylpyridin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
OC(=O)c1cc(n(Cc2ccc(Cl)cc2Cl)n1)C(O)=O	ZKW	1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
CNC(=O)N1CCN(CC1)C(=O)c2oc(COc3ccccc3)cc2	ZKZ	n-methyl-4-[5-(phenoxymethyl)furan-2-carbonyl]piperazine-1-carboxamide
Fc1ccc(cc1)N2C=CC=C(C(=O)Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)C2=O	ZL1	n-[4-({2-[(cyclopropanecarbonyl)amino]pyridin-4-yl}oxy)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CC(C)NC(=O)N1CCN([C@@H](C)C1)C(=O)c2occc2	ZL3	(3r)-4-(furan-2-carbonyl)-3-methyl-n-(propan-2-yl)piperazine-1-carboxamide
CCC(O)(O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCCCC[n+]4ccc5cc(ccc5c4O)c6[nH]c1nc6)CC3	ZL4	(1r,3s,6s,18r,27r)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentaazahexacyclo[25.2.2.1~7,10~.1~11,15~.1~14,18~.0~1,3~]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione (non-preferred name)
Cn1nnc(Cn2nc(c3cc(ccc3F)C(F)(F)F)c4cccc(C)c24)n1	ZL5	3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-[(2-methyl-2h-tetrazol-5-yl)methyl]-1h-indazole
CCc1cc(cc(CC)c1Nc2cccc(CN3CCCOCC3)c2C(O)=O)c4ccncc4	ZL6	2-[(2,6-diethyl-4-pyridin-4-yl-phenyl)amino]-6-(1,4-oxazepan-4-ylmethyl)benzoic acid
CC[C@H](NC(=O)[C@H](C[S](=O)(=O)CC1CC1)N[C@@H](c2ccc(F)cc2)C(F)(F)F)[C@@H](O)C(=O)NC3CC3	ZL7	(2r,3s)-n-cyclopropyl-3-{[(2r)-3-(cyclopropylmethanesulfonyl)-2-{[(1s)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name)
Clc1cccc(c1)C(=O)N2CCCN(CC2)C(=O)NCCC(=O)N3CCc4sccc4C3	ZL8	4-(3-chlorobenzoyl)-n-[3-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)-3-oxopropyl]-1,4-diazepane-1-carboxamide
COc1ccccc1OCCNCCCOc2ccc3OCC(=O)Nc3c2	ZL9	6-[3-[2-(2-methoxyphenoxy)ethylamino]propoxy]-4~{h}-1,4-benzoxazin-3-one
OC(=O)C1(CCCCC1)NC(=O)Cc2cc(C3CC3)c(n4cc(CNC(=O)c5cnc6ccccc6n5)nn4)c(c2)C7CC7	ZLA	1-{2-[3,5-dicyclopropyl-4-(4-{[(quinoxaline-2-carbonyl)amino]methyl}-1h-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid
Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCc3sccc3	ZLC	4-(5-methylfuran-2-carbonyl)-n-[(thiophen-2-yl)methyl]piperazine-1-carboxamide
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCOCC3)c(F)c2	ZLD	n-{[(5s)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide
CCC(=O)Nc1cccc(c1)c2ccnc(N)c2	ZLE	~{n}-[3-(2-azanylpyridin-4-yl)phenyl]propanamide
Cc1cc(F)cc(CSC[C@H](N)C(O)=O)c1	ZLF	s-(1-fluoro-3,5-dimethylbenzene)-cysteine
OC(=O)C1(CCCCC1)NC(=O)Cc2cc(C3CC3)c(n4cc(CNC(=O)c5ccc6cc(F)ccc6n5)nn4)c(c2)C7CC7	ZLG	antabactin
C[C@@H]1CN(CCN1C(=O)NCC2CC2)C(=O)c3occc3	ZLH	(2s)-n-(cyclopropylmethyl)-4-(furan-2-carbonyl)-2-methylpiperazine-1-carboxamide
Cc1ccc(CNC(=O)Cc2sccc2)cc1	ZLI	~{n}-[(4-methylphenyl)methyl]-2-thiophen-2-yl-ethanamide
O[S](=O)(=O)CCCl	ZLJ	2-chloroethane-1-sulfonic acid
COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)OC4CCCC4)cc23)C(=O)N[S](=O)(=O)c5ccccc5C	ZLK	zafirlukast
Fc1cc(F)cc(CN2CCN(CC2)C(=O)NCc3ccc(Br)cc3)c1	ZLL	4-[[3,5-bis(fluoranyl)phenyl]methyl]-n-[(4-bromophenyl)methyl]piperazine-1-carboxamide
CCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(O)(O)CC)c3[nH]c(cn3)c4ccc5C(=O)N(CC)C=Cc5c4	ZLM	(1s)-6-ethyl-n-{(1s)-1-[5-(2-ethyl-1-oxo-1,2-dihydroisoquinolin-6-yl)-1h-imidazol-2-yl]-7,7-dihydroxynonyl}-6-azaspiro[2.5]octane-1-carboxamide
CSc1nsc(NC(C)=O)n1	ZLO	~{n}-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)ethanamide
COCCO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc5NC(Oc5c4)=NC)[C@H]12	ZLP	(3r,3as,4r,6ar)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-3-hydroxy-4-[{[(2z)-2-(methylimino)-2,3-dihydro-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
CCC(O)(O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c3[nH]cc(n3)c4ccc5[C@@H]6CC[C@@H](C6)c5c4	ZLS	(1s)-n-[(1s)-7,7-dihydroxy-1-{4-[(1r,4s)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl]-1h-imidazol-2-yl}nonyl]-6-methyl-6-azaspiro[2.5]octane-1-carboxamide
O=C(NC(=S)N1CCOCC1)c2occc2	ZLT	~{n}-morpholin-4-ylcarbothioylfuran-2-carboxamide
CCC(O)(O)CCCCC[C@@H]1NC(=O)[C@H]2CCN2CCCCCOc3ccccc3c4[nH]c1nc4	ZLV	(3s,18s,20ar)-18-(6,6-dihydroxyoctyl)-1,5,6,7,8,18,19,20a-octahydro-4h-14,17-epiminoazeto[1,2-g][1,7,10,13]benzoxatriazacycloheptadecin-20(2h)-one
NCCNC(=O)N1CCN(CC1)C(=O)c2occc2	ZLW	n-(2-aminoethyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
COC(=O)[C@@H]1C[C@H](O)CN1C(=O)c2occc2	ZLX	methyl (2~{s},4~{s})-1-(furan-2-ylcarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylate
NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@H](/C=C/C[C@H](CNC1=O)Cc3cccc4ccccc34)c5ccc(CC(O)=O)cc5	ZLY	(4-{(10r,11e,14s,18s)-18-(2-amino-2-oxoethyl)-14-[(naphthalen-1-yl)methyl]-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl}phenyl)acetic acid
C[C@@H](CNC(=O)N1CCN(CC1)C(=O)c2sc3ccsc3c2)C(C)(C)C	ZM0	4-(thieno[3,2-b]thiophene-2-carbonyl)-n-[(2s)-2,3,3-trimethylbutyl]piperazine-1-carboxamide
CC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)CCO[P](O)(O)=O	ZM1	2-acetamido-2,5-dideoxy-6-o-phosphono-d-lyxo-hexose
O[C@@H]1[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O	ZM2	(1r,2s,3r,4r,5s,6s)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@H]3OC	ZM3	mycinamicin iii
CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(ccc2C)c3ccc(cc3)C(N)=O	ZM4	3'-[(2s)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-4'-methyl[1,1'-biphenyl]-4-carboxamide
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCC	ZM5	(2r)-2-(tridecanoyloxy)propyl hexadecanoate
Clc1ccc(cc1Cl)C(=O)N2CCN(CC2)C(=O)NCC3CC3	ZM6	n-(cyclopropylmethyl)-4-(3,4-dichlorobenzoyl)piperazine-1-carboxamide
C[C@H](CN1c2ccccc2Sc3ccccc13)N(C)C	ZM7	(2r)-n,n-dimethyl-1-(10h-phenothiazin-10-yl)propan-2-amine
CC(=O)N1CCC(CC1)NC2CC2	ZM8	1-[4-(cyclopropylamino)piperidin-1-yl]ethanone
Nc1nc(NCCc2ccc(O)cc2)nc3nc(nn13)c4occc4	ZMA	4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol
COC(=O)[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	ZMB	methyl (2s)-3-[(2-acetamido-2-deoxy-beta-d-glucopyranosyl)oxy]-2-methylpropanoate
C1Oc2ccc(CNCc3ccncc3)cc2O1	ZMC	~{n}-(1,3-benzodioxol-5-ylmethyl)-1-pyridin-4-yl-methanamine
OB1O[C@H](O)c2ccccc12	ZMD	(3s)-2,1-benzoxaborole-1,3(3h)-diol
Cc1ccn(c1)c2ncnc3[nH]cnc23	ZME	6-(3-methyl-1h-pyrrol-1-yl)-9h-purine
CC(C)[C@H]1SC(=NC1=O)Nc2ccccc2F	ZMG	(5r)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5h)-one
CN1C[C@@H](F)Cn2nc3CCN(Cc3c2C1=O)C(=O)Nc4ccc(F)c(Br)c4	ZMH	(6s,8r)-n-(3-bromo-4-fluorophenyl)-8-fluoro-10-methyl-11-oxo-1,3,4,7,8,9,10,11-octahydro-2h-pyrido[4',3':3,4]pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
Cc1onc(c1)C(=O)NNc2ccccc2F	ZMI	~{n}'-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carbohydrazide
CC[S](=O)(=O)Nc1cccc(c1)C2=CN(C)C(=O)c3ccccc23	ZMJ	n-[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide
COC(=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O	ZMK	methyl 7-{[2-({n-[(2s)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxoheptanoate
CN1C=C(c2cccc(c2)N3CCCC3=O)c4ccccc4C1=O	ZMM	2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1(2h)-one
Cc1cccc(OCCCNC(=O)N2CCN(CC2)C(=O)c3oc(Br)cc3)c1	ZMN	4-(5-bromofuran-2-carbonyl)-n-[3-(3-methylphenoxy)propyl]piperazine-1-carboxamide
CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O	ZMO	s-[2-({n-[(2s)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (9z)-octadec-9-enethioate
CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O	ZMP	s-[2-({n-[(2s)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] tetradecanethioate
CCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O	ZMQ	s-[2-({n-[(2s)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (9z)-hexadec-9-enethioate
CC(=O)N[C@@H]1[C@@H](NC(N)=N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	ZMR	zanamivir
Cc1cnc(Nc2ccc(c(F)c2)C(=O)N[C@@H]3CCN(CC3)C(=O)COCCOCCOCC(=O)N4CC[C@@H](CC4)NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c7)n6)cc5F)nc1Nc8ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c8	ZMS	n,n'-{oxybis[(ethane-2,1-diyl)oxy(1-oxoethane-2,1-diyl)piperidine-1,4-diyl]}bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide}
CCCn1nnnc1NC(=O)c2sccc2	ZMT	~{n}-(1-propyl-1,2,3,4-tetrazol-5-yl)thiophene-2-carboxamide
Cc1cnc(Nc2ccc(c(F)c2)C(=O)NC3CCN(CC3)C(=O)CCOCCOCCOCCOCCC(=O)N4CCC(CC4)NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c7)n6)cc5F)nc1Nc8ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c8	ZMV	n,n'-[(1,16-dioxo-4,7,10,13-tetraoxahexadecane-1,16-diyl)di(piperidine-1,4-diyl)]bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide}
O=C(NCc1ccccc1)N2CCN(CC2)C(=O)c3occc3	ZMW	n-benzyl-4-(furan-2-carbonyl)piperazine-1-carboxamide
CN1N(C(=O)C(=C1C)NC(=O)c2ccccc2c3oc(cn3)c4ccc(C)cc4)c5ccccc5	ZMX	(2m)-n-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1h-pyrazol-4-yl)-2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzamide
CC(F)(F)CN1Cc2cc(ncc2c3cnc(NCc4c(F)ccc5OCCc45)n6cnc(C1=O)c36)C(F)(F)F	ZMY	(9ap,12ar)-4-(2,2-difluoropropyl)-12-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3h-2,4,8,11,12a-pentaazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one
[Zn++]	ZN	zinc ion
CC[Sn](Cl)(CC)CC	ZN0	triethyltin chloride
Cc1cnc(Nc2ccc(c(F)c2)C(=O)NC3CCN(CC3)C(=O)CCOCCOCCOCCNC(=O)c4cc(Nc5nc(Nc6ccc(c(F)c6)C(=O)NC7CCNCC7)ncc5C)cc(N[S](=O)(=O)C(C)(C)C)c4)nc1Nc8ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c8	ZN1	4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-n-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide
[Zn++]	ZN2	zinc ion on 3-fold crystal axis
O|[Zn++]	ZN3	zinc ion, 1 water coordinated
CCN(CC)CCN[S](=O)(=O)Cc1ccc(Cl)cc1	ZN4	1-(4-chlorophenyl)-n-[2-(diethylamino)ethyl]methanesulfonamide
C[Sn](C)(Br)Br	ZN5	dimethyltin dibromide
CC[Sn](Cl)(Cl)CC	ZN6	diethyltin dichloride
CC[Pb](Br)(Br)CC	ZN7	diethyllead dibromide
C[Sn](C)(C)Cl	ZN8	trimethyltin chloride
C[Pb](C)(C)Br	ZN9	trimethyllead bromide
NC(=O)c1ccc[n+](c1)[C@@H]2S[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O	ZNA	[[(2~{r},3~{s},4~{r},5~{r})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)thiolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Nc1ncnc2n([C@@H]3O[C@H](CNC(=O)CSc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O)c(Br)nc12	ZNB	2-[6-azanyl-9-[(2r,3r,4s,5r)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-n-[[(2r,3s,4r,5r)-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]ethanamide
C(CN1CCC(=CC1)c2c[nH]c3ncccc23)Cc4ccccc4	ZNC	3-[1-(3-phenylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1h-pyrrolo[2,3-b]pyridine
CC1=CC2=NC1=Cc3n4[Zn][N@@]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O)C=C(C)C5=C2	ZND	zinc (ii) deuteroporphyrin ix
C[C@H](CCC[C@H](O)c1sccn1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C	ZNE	(1r,3s,5z)-5-[(2e)-2-{(1r,3as,7ar)-1-[(1r,5s)-5-hydroxy-1-methyl-5-(1,3-thiazol-2-yl)pentyl]-7a-methyloctahydro-4h-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol
C[C@H]1CN(C[C@@H](C)N1C)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3	ZNF	(3s)-n-(4-chloro-3-fluorophenyl)-1-[(3r,5s)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
Fc1ccc2occc2c1CNc3ncc4c5ccc(cc5CNC(=O)c6ncn3c46)C(F)(F)F	ZNG	(9am,12as)-12-{[(5-fluoro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3h-2,4,11,12a-tetraazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one
CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Zn][N@@]5C(=CC6=NC(=Cc4c(C)c3C=C)C(=C6C)C=C)C(=C(CCC(O)=O)C5=C2)C	ZNH	protoporphyrin ix containing zn
CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@H](Cc5scc3n5)NC(=O)[C@H]6[C@@H]7COC[C@H]67)c1c8cc(cnc8[C@H](C)OC)N9CCN(CC9)C%10CC%10	ZNI	(1r,5s,6r)-n-[(1p,7s,9s,13s,20m)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1s)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide
Cc1cnc(Nc2ccc(c(F)c2)C(=O)NC3CCNCC3)nc1Nc4cc(N[S](=O)(=O)C(C)(C)C)cc(c4)C(=O)N[C@@H](CCC(O)=O)C(O)=O	ZNJ	n-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]benzoyl}-l-glutamic acid
Cc1cccc2nc(NC(=O)c3csc(NC(=O)C=C)c3)n([C@H]4CCCCN(C4)C(=O)C=C)c12	ZNL	n-{7-methyl-1-[(3s)-1-(prop-2-enoyl)azepan-3-yl]-1h-benzimidazol-2-yl}-5-(prop-2-enamido)thiophene-3-carboxamide
C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c4c(F)cc(NC5CN(CCCF)C5)cc4F	ZNM	3-[(1r,3r)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2h-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
NCCCCNC(=O)CN=[N+]=[N-]	ZNN	n-(4-aminobutyl)-2-azidoacetamide
O|[Zn++]|O	ZNO	zinc ion, 2 waters coordinated
NC(=O)[C@H](Cc1ccccc1)C[N+]([O-])=O	ZNP	(2r)-2-benzyl-3-nitropropanamide
O[C@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	ZNQ	(1r,2s,3s,4r,5s,6s)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]
OC(=O)CCC(=O)O[P](O)(O)=O	ZNS	4-oxo-4-(phosphonooxy)butanoic acid
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P](O)(=O)O[C@H]4[C@H]3O)O[C@H]5N6C=CC(=O)NC6=O	ZNT	2'3'-cua
O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O	ZNU	(1s,2r,3s,4s,5s,6s)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]
Fc1ccccc1OCC=C	ZNV	1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene
COc1ccc(NC(=O)N2CCN(CC2)C(=O)c3oc(C)cc3)cc1	ZNX	n-(4-methoxyphenyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
CCO[C@H]1CN[C@@H](C1)C(O)=O	ZNY	(4r)-4-ethoxy-l-proline
O[C@H]1[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O	ZNZ	(1r,2r,3r,4s,5r,6r)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]
CN1CCCN(CC1)c2nc(nc3ccccc23)C(F)(F)F	ZO0	4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)quinazoline
OC(=O)c1cccc(c1)C(F)(F)F	ZO1	3-(trifluoromethyl)benzaldehyde
O|[Zn++](|O)|O	ZO3	zinc ion, 3 waters coordinated
CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(N[C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2	ZO4	n-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-d-ribopyranosylamine
O=C(NCc1ccc2OCOc2c1)N3CCN(CC3)C(=O)c4occc4	ZO5	n-[(2h-1,3-benzodioxol-5-yl)methyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
s1ccc2ncc3ccncc3c12	ZO6	thieno[3,2-c][2,6]naphthyridine
CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(N[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)c2	ZO7	n-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-d-arabinopyranosylamine
s1ccc2c1ncc3cnccc23	ZO8	thieno[2,3-c][2,7]naphthyridine
Nc1nonc1c2nc3ccccc3n2CC4CC4	ZO9	4-[1-(cyclopropylmethyl)-1h-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
CCOC(=O)c1cnc2n(ncc2NC(=S)NCc3ccc(cc3)[S](N)(=O)=O)c1C	ZOA	ethyl (8r)-7-methyl-3-({[(4-sulfamoylphenyl)methyl]carbamothioyl}amino)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CCOc1cc(C)nc(n1)N(CCOC)[S](=O)(=O)c2ccc(NCc3c(F)cncc3F)nc2OC	ZOB	6-{[(3,5-difluoropyridin-4-yl)methyl]amino}-n-(4-ethoxy-6-methylpyrimidin-2-yl)-2-methoxy-n-(2-methoxyethyl)pyridine-3-sulfonamide
CC(=O)O[C@H]1[C@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O	ZOD	[(2r,3r,4r,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] ethanoate
OC(=O)CCCCCNC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2C[S@]1=O	ZOE	6-({5-[(3as,4s,5s,6ar)-5-oxido-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid
OC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=N)N[C@H]12	ZOF	6-({5-[(2e,3as,4s,6ar)-2-iminohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid
OC(=O)CCC(=O)c1ccc(cc1)[S](=O)(=O)N2CCC(CC2)c3ccc(F)c(F)c3	ZOG	4-{4-[4-(3,4-difluorophenyl)piperidine-1-sulfonyl]phenyl}-4-oxobutanoic acid
COc1ccc(NC(=O)N2CCN(C[C@@H]2C)C(=O)c3cocc3)cc1	ZOH	(2r)-4-(furan-3-carbonyl)-n-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CO[C@]1(CCOC1)c2cccc(n2)c3cn(C)c4cnc(NC(N)=O)cc34	ZOI	n-[(3m)-3-{6-[(3r)-3-methoxyoxolan-3-yl]pyridin-2-yl}-1-methyl-1h-pyrrolo[2,3-c]pyridin-5-yl]urea
C[C@@H]1CN(CCN1C(=O)NCC(F)(F)F)C(=O)c2occc2	ZOK	(2s)-4-(furan-2-carbonyl)-2-methyl-n-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
OC(Cn1ccnc1)([P](O)(O)=O)[P](O)(O)=O	ZOL	zoledronic acid
Cn1c(CC(O)=O)cc(C)c1C(=O)c2ccc(Cl)cc2	ZOM	[5-(4-chlorobenzoyl)-1,4-dimethyl-1h-pyrrol-2-yl]acetic acid
N[S](=O)(=O)Cc1noc2ccccc12	ZON	1-(1,2-benzoxazol-3-yl)methanesulfonamide
CN1C(=N[C@](C1=O)(c2ccc(OC(F)F)cc2)c3ccc(F)c(c3)C#CCCCF)N	ZOO	(5r)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-4h-imidazol-4-one
CCN(C)C(=O)c1ccc/2c(NC(=O)C/2=C(/Nc3ccc(CN4CCCCC4)cc3)c5ccccc5)c1	ZOP	(3z)-n-ethyl-n-methyl-2-oxo-3-(phenyl{[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-2,3-dihydro-1h-indole-6-carboxamide
CN(C)[S](=O)(=O)c1cccc(c1)c2c[nH]c3cnc(NC(=O)C4CC4)cc23	ZOQ	n-{(3p)-3-[3-(dimethylsulfamoyl)phenyl]-1h-pyrrolo[2,3-c]pyridin-5-yl}cyclopropanecarboxamide
CN(C)CCOC1=Cc2ccccc2Sc3ccc(Cl)cc13	ZOT	2-(3-chloranylbenzo[b][1]benzothiepin-5-yl)oxy-n,n-dimethyl-ethanamine
COc1ccc(C)cc1NC(=O)N2CCN(CC2)C(=O)c3occc3	ZOU	4-(furan-2-carbonyl)-n-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
Cn1nc(C)cc1c2cnc(N)c3c2scc3c4ccc5scnc5c4	ZOV	3-(1,3-benzothiazol-5-yl)-7-(1,3-dimethyl-1h-pyrazol-5-yl)thieno[3,2-c]pyridin-4-amine
O[C@H]1[C@H](O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(=O)O[P](O)(O)=O	ZOW	(1r,2s,3s,4r,5s,6s)-2,3-dihydroxy-5,6-bis(phosphonooxy)cyclohexane-1,4-diyl bis[trihydrogen (diphosphate)]
N[C@@H](CCCNC(=O)CCCCCCCCCc1ccccc1)C(N)=O	ZOY	n-[(4s)-4,5-diamino-5-oxopentyl]-10-phenyldecanamide
CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23	ZOZ	3-keto-decanoyl-coa
CC1(C)CO[C@@H](CNC(=O)N2CCN(CC2)C(=O)c3cccc(O)c3)CO1	ZP0	n-{[(2s)-5,5-dimethyl-1,4-dioxan-2-yl]methyl}-4-(3-hydroxybenzoyl)piperazine-1-carboxamide
CCO[P](O)(=O)[C@@](O)(CCC(O)=O)[C@H]1SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O	ZP1	(4~{s})-4-[(2~{r})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{h}-1,3-thiazol-2-yl]-4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanyl-butanoic acid
COc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2cc(O)cc(F)c2	ZP2	(3-fluoranyl-5-oxidanyl-phenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O	ZP4	[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
O=C(Nc1ccon1)N2CCN(CC2)C(=O)c3occc3	ZP5	4-(furan-2-carbonyl)-n-(1,2-oxazol-3-yl)piperazine-1-carboxamide
OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)OCc3ccccc3	ZP6	(2s)-3-phenyl-2-[[(2s)-1-phenylmethoxycarbonylpyrrolidin-2-yl]carbonylamino]propanoic acid
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO	ZP7	(2s)-2,3-dihydroxypropyl hexadecanoate
NC(=O)C1CCN(CC1)C(=O)CC#N	ZP8	1-(2-cyanoethanoyl)piperidine-4-carboxamide
O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](NC(=N)CCCS[C@@H]3CC(=O)N(Cc4ccccc4)C3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	ZPA	4-(n-benzylsuccinimide-3-sulfanyl)-n-(6-o-beta-d-xylopyranosyl-beta-d-glucopyranosyl)butylamidine
CC(C)NC(=O)N1CCN(CC1)C(=O)c2sccc2	ZPB	n-(propan-2-yl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
CN1CCN(CC1)C(=O)O[C@H]2N(C(=O)c3nccnc23)c4ccc(Cl)cn4	ZPC	(5r)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5h-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate
CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCO[P](O)(=O)O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZPD	(4s,8r,12s,16s,20s)-4,8,12,16,20-pentamethylheptacosyl (1r,2s,3s,4r,5r)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl hydrogen (r)-phosphate
CCCCCCCC\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)CO[P](O)(=O)OCCN	ZPE	(2r)-3-{[(s)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradec-5-enoyloxy)propyl (11z)-octadec-11-enoate
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@]2(CO)CO[C@H]1O2	ZPF	n-[(1s,2r,3r,4r,5s)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
C[C@@H](O)COC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@@H](C)OC[C@@H](C)OC[C@H](C)O	ZPG	(2s,5r,8r,11s,14s,17s,21r)-5,8,11,14,17-pentamethyl-4,7,10,13,16,19-hexaoxadocosane-2,21-diol
COC(=O)[C@H](Cc1ccccc1)O[P](O)(=O)[C@@H](N)CC(C)C	ZPH	methyl (2s)-2-{[(r)-[(1r)-1-amino-3-methylbutyl](hydroxy)phosphoryl]oxy}-3-phenylpropanoate
N#Cc1cccc2c3CCCCc3[nH]c12	ZPI	6,7,8,9-tetrahydro-5~{h}-carbazole-1-carbonitrile
OC(=O)C1CC1	ZPJ	cyclopropanecarboxylic acid
Cc1sc(CCNC(=O)N2CCN(CC2)C(=O)c3sccc3)nc1C	ZPL	n-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
OC(=O)C1CCC1	ZPM	cyclobutanecarboxylic acid
C\C=C\C=C/C(=O)N[C@@H](O)[C@@H]1CC(=C/[C@@H]2CC(=C)C[C@H](CCCC(=O)CC(=C\C=C\C(=O)O1)/C)O2)/C	ZPN	(2z,4e)-n-[(s)-[(1s,2e,5s,8e,10z,17s)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10-trien-5-yl](hydroxy)methyl]hexa-2,4-dienamide
OC(=O)N1CCCN1	ZPO	pyrazolidine-1-carboxylic acid
CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C[S](C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C	ZPQ	n~2~-[(2r,4s,5s)-5-{[n-{[(3,5-dimethyl-1h-pyrazol-1-yl)methoxy]carbonyl}-3-(methylsulfonyl)-l-alanyl]amino}-4-hydroxy-2,7-dimethyloctanoyl]-n-isobutyl-l-valinamide
O=C[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)OCc3ccccc3	ZPR	n-benzyloxycarbonyl-l-prolyl-l-prolinal
OC(=O)C1(CCC1)C(O)=O	ZPS	cyclobutane-1,1-dicarboxylic acid
[Cl-]|[Pt++]|1(|[Cl-])(|[Cl-])|C=C|1	ZPT	trichloro(ethene)platinate(ii)
CC(C)c1ccc(cc1)C(=O)Nc2ccccn2	ZPU	4-propan-2-yl-~{n}-pyridin-2-yl-benzamide
OC(=O)CNC(=O)c1ccc(cc1F)[S](=O)(=O)N2CCC(CC2)c3ccccc3	ZPV	n-[2-fluoro-4-(4-phenylpiperidine-1-sulfonyl)benzoyl]glycine
C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)Cn3cccn3)N(C)[S](C)(=O)=O)c4ccc(F)cc4	ZPX	n-[(1r)-1-(4-fluorophenyl)ethyl]-n'-[(2s,3s)-3-hydroxy-1-phenyl-4-(1h-pyrazol-1-yl)butan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CCOC(=O)c1cnn(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[C@H](C)c4ccc(F)cc4)N(C)[S](C)(=O)=O)c1	ZPY	ethyl 1-{(2s,3s)-3-[(3-{[(1r)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1h-pyrazole-4-carboxylate
C[C@H](O)c1cn(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[C@H](C)c4ccc(F)cc4)N(C)[S](C)(=O)=O)nn1	ZPZ	n-[(1r)-1-(4-fluorophenyl)ethyl]-n'-[(2s,3s)-3-hydroxy-4-{4-[(1s)-1-hydroxyethyl]-1h-1,2,3-triazol-1-yl}-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CCCCNC(=O)N1CCN(CC1)C(=O)c2oc(C)cc2	ZQ0	n-butyl-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
OC(=O)CNC(=O)c1ccc(cn1)[S](=O)(=O)N2CCC(CC2)c3ccc(Cl)cc3	ZQ1	n-{5-[4-(4-chlorophenyl)piperidine-1-sulfonyl]pyridine-2-carbonyl}glycine
CC1O[Ru]N(CN([Ru]O1)c2ccccc2)c3ccccc3	ZQ2	[ru2(n,n'-bis(4-fluorophenyl)formamidinate)(1,1-ethanediol)
CCCCCCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCO[P](O)(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZQ4	2,6-anhydro-1-deoxy-1-[(s)-hydroxy{[(4r,8s,12r,16r,20s)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-d-glycero-d-galacto-heptitol
CCCCNC(=O)N1CCN(CC1)C(=O)c2sccc2	ZQ5	n-butyl-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
COc1ccccc1CNc2cc(NC[C@H]3CCNC[C@@H]3O)nc4n2ncc4C(C)C	ZQ6	(3~{r},4~{r})-4-[[[7-[(2-methoxyphenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO[P](O)(=O)C(F)(F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZQ7	2,6-anhydro-1-deoxy-1,1-difluoro-1-[(r)-hydroxy{[(4s,8s,12s,16s,20s)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-d-glycero-d-galacto-heptitol
O=C(NCc1sccc1)N2CCN(CC2)C(=O)c3sccc3	ZQ9	4-(thiophene-2-carbonyl)-n-[(thiophen-2-yl)methyl]piperazine-1-carboxamide
CCc1csc(n1)c2[nH]cnc2	ZQA	4-ethyl-2-(1h-imidazol-5-yl)-1,3-thiazole
Clc1cccc2cc([nH]c12)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]4CCCNC4=O)C=N	ZQB	pomotrelvir bound form
CSc1ccc(cc1)C(=O)Nc2scc(n2)c3ccccn3	ZQC	4-methylsulfanyl-~{n}-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
Cc1onc(c1)[C@@H]2CCCN2[S](C)(=O)=O	ZQD	3-[(2s)-1-(methanesulfonyl)pyrrolidin-2-yl]-5-methyl-1,2-oxazole
CCCCc1ccc(cc1)[S](=O)(=O)Nc2ccc(NC(=O)CCNC(=O)c3ccc(N[S](=O)(=O)c4ccc(CCCC)cc4)c(c3)C(O)=O)cc2C(O)=O	ZQF	2-[(4-butylbenzene-1-sulfonyl)amino]-5-[(3-{4-[(4-butylbenzene-1-sulfonyl)amino]-3-carboxyanilino}-3-oxopropyl)carbamoyl]benzoic acid
NCCCc1[nH]ccn1	ZQG	3-(1h-imidazol-2-yl)propan-1-amine
CC1(C)CN(CC[C@H]1N)C(=O)C23C[C@H]4C[C](C[C@@H](C2)[C@@]4=[CH]Cc5ccccc5)(C3)c6ccccc6	ZQH	[(4r)-4-amino-3,3-dimethylpiperidin-1-yl][(1s,3r,5r,6z,7s)-3-phenyl-6-(2-phenylethylidene)adamantan-1-yl]methanone
CN1N=C2CCNCC2=CC1=O	ZQJ	2-methyl-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3(2h)-one
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](CC[C@]34C)O[S](O)(=O)=O)[C@@H]1CCC2=O	ZQK	dehydroepiandrosterone sulfate
CC(C)Sc1ccccc1NC(N)=O	ZQM	n-{2-[(propan-2-yl)sulfanyl]phenyl}urea
CC(C)[C@H](NC(=O)OC(C)(C)C)C(O)=O	ZQN	n-(tert-butyloxycarbonyl)-valine
CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nccn3C)cn2C)cn1C	ZQQ	n-[5-({5-[(3-{[3-(dimethylamino)propyl]amino}-3-oxopropyl)carbamoyl]-1-methyl-1h-pyrrol-3-yl}carbamoyl)-1-methyl-1h-pyrrol-3-yl]-1-methyl-1h-imidazole-2-carboxamide
NC1=N[C@]2(CN(C[C@H]2CS1)c3ncccn3)c4sccc4	ZQS	(4ar,7ar)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
Oc1cc(O)c2Cc3c(O)cc(O)cc3Oc2c1	ZQT	9h-xanthene-1,3,6,8-tetrol
O[C@@H](COc1cccc2ncccc12)CN3CCN(CC3)C4c5ccccc5[C@@H]6[C@H](c7ccccc47)C6(F)F	ZQU	zosuquidar
CC(=O)N[C@@H]1CCC(=CC1)c2ccc(cc2)c3nc4nc([nH]c4cc3Cl)Oc5ccc(C)c(c5)C(O)=O	ZQV	5-({5-[(4'r)-4'-acetamido-2',3',4',5'-tetrahydro[1,1'-biphenyl]-4-yl]-6-chloro-1h-imidazo[4,5-b]pyridin-2-yl}oxy)-2-methylbenzoic acid
OC(=O)CC[C@H](NC(=O)c1cccc2ccccc12)C(=O)Nc3ccccc3Oc4ccccc4	ZQW	n~2~-(naphthalene-1-carbonyl)-n-(2-phenoxyphenyl)-l-alpha-glutamine
CCCc1sc2nc(OC)nc(NCCc3ccc(OCc4[nH]nnn4)cc3)c2c1	ZQY	2-methoxy-6-propyl-n-(2-{4-[(1h-tetrazol-5-yl)methoxy]phenyl}ethyl)thieno[2,3-d]pyrimidin-4-amine
COc1cccc(Oc2ccccc2NC(=O)[C@H](CCC(O)=O)NC(=O)c3cccc4ccccc34)c1	ZQZ	n-[2-(3-methoxyphenoxy)phenyl]-n~2~-(naphthalene-1-carbonyl)-l-alpha-glutamine
[Zr+4]	ZR	zirconium ion
OC(=O)c1ccc(Br)c(c1)C(O)=O	ZR0	4-bromobenzene-1,3-dicarboxylic acid
Cc1ncnc2n(ccc12)[C@@H]3C[C@H](Oc4cc(C(F)F)c(F)c5CCNCc45)[C@@H](O)[C@H]3O	ZR1	(1s,2s,3s,5r)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7h-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](C)CCCCCCCCCCCCCC)C(=O)OC[C@@H]2O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O	ZR2	6-o-[(2r,3r)-3-hydroxy-20-{(1r,2s)-2-[(17r,18r)-17-methoxy-18-methyldotriacontyl]cyclopropyl}-2-pentadecylicosanoyl]-alpha-l-galactopyranose
OC(=O)c1cc(ccc1Cl)N2CCNC2=O	ZR3	2-chloro-5-(2-oxoimidazolidin-1-yl)benzoic acid
Nc1ncnc2n(ccc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)[C@H](O)c4ccc(Cl)c(F)c4	ZR4	7-[(5r)-5-c-(4-chloro-3-fluorophenyl)-beta-d-ribofuranosyl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine
COc1cccc(CNc2ccc(cc2)[S](=O)(=O)Nc3sc4ccccc4n3)c1O	ZR5	n-(1,3-benzothiazol-2-yl)-4-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}benzene-1-sulfonamide
Cc1c(cccc1C(O)=O)N2CCNC2=O	ZR6	2-methyl-3-(2-oxoimidazolidin-1-yl)benzoic acid
COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C@]34CN(C[C@H]3CSC(=N4)N)c5ncc(F)cn5	ZR7	n-{3-[(4ar,7as)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4h)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
OC(=O)c1ccc2NC(=O)NC(=O)c2c1	ZR9	2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid
C[C@H](NC(=O)[C@H](CCCNC(N)N)NC(=O)OCc1ccccc1)C(=O)CF	ZRA	benzoyl-arginine-alanine-fluoro-methyl ketone
[O-][Zr]123([O-])([O-])O[P]4(=O)O[Zr]5([O-])([O-])([O-])(O1)O[Zr]([O-])([O-])([O-])(O4)(O2)[O+]35	ZRC	oxo zirconium(iv) cluster
NC1=N[C@]2(CN(C[C@H]2CS1)c3ncc(F)cn3)c4sncc4	ZRD	(4ar,7ar)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
OC(=O)c1cc2CCC(=O)Nc2cc1F	ZRE	7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
C[C@H](N)C1=N\C(=C\O)C(=O)N1CC(O)=O	ZRF	2-[(4e)-2-[(1s)-1-aminoethyl]-4-(hydroxymethylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)NC	ZRG	(2s)-2-acetamido-n-methyl-5-[[n-(methylcarbamoyl)carbamimidoyl]amino]pentanamide
C[C@@H](COc1ccccc1)C(=O)n2nc(N)c3ccc(F)cc23	ZRH	(2s)-1-(3-amino-6-fluoro-1h-indazol-1-yl)-2-methyl-3-phenoxypropan-1-one
OC(=O)[C@H]1C[C@@H]1c2ccccn2	ZRI	(1s,2s)-2-(pyridin-2-yl)cyclopropane-1-carboxylic acid
COc1cc(OC)cc(c1)[C@H](N)C(=O)OC(C)(C)C	ZRJ	tert-butyl (2s)-2-amino-2-(3,5-dimethoxyphenyl)acetate
O=C1NC=Cc2oc(cc12)c3ccncc3	ZRK	2-(4-pyridinyl)furo[3,2-c]pyridin-4(5h)-one
BrC1=CNC(=O)c2cc(sc12)c3ccncc3	ZRL	7-bromo-2-pyridin-4-yl-5h-thieno[3,2-c]pyridin-4-one
Oc1ccc(cc1)C2=CNC(=O)c3cc(sc23)c4ccncc4	ZRM	7-(4-hydroxyphenyl)-2-pyridin-4-yl-5h-thieno[3,2-c]pyridin-4-one
CCC1(CC)CC(=O)N([C@H]2c3cc(ccc3O[C@@]2(C)COC)C(=O)N[C@H]4[C@H](O)Cc5ccccc45)C(=N)N1	ZRN	(2r,3s)-3-[(2s)-2-amino-4,4-diethyl-6-oxo-1,3-diazinan-1-yl]-n-[(1r,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-2-(methoxymethyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
OC(=O)C1=C(CCc2ccc(cc2)C(F)(F)F)C(=O)NC(=O)N1	ZRO	2,6-dioxo-5-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
CCCCCCNc1ccc2ncc(C(=O)NC)c(Nc3ccccc3)c2c1	ZRP	4-anilino-6-(hexylamino)-n-methylquinoline-3-carboxamide
CC(C)n1nnc(n1)c2cc(O)cc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)c2	ZRR	(5p)-3-({(8r)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2h-tetrazol-5-yl]phenol
OC(=O)c1ccc(cc1)n2cncn2	ZRS	4-(1h-1,2,4-triazol-1-yl)benzoic acid
CCC(=O)Nc1cc(Nc2nccc(n2)n3cc(CN(C)C)c(n3)c4ccccc4)c(OC)cc1N5CCOCC5	ZRT	n-[5-{[(4p)-4-{4-[(dimethylamino)methyl]-3-phenyl-1h-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide
CNc1cc(Nc2cccnc2OC)nc3n1ncc3C(=O)NC4CC4	ZRU	(8s)-n-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CCCCNC(=O)c1ccc(cc1F)c2cc3c(cc2F)ncc(C(=O)NC4CC4)c3Nc5ccccc5	ZRV	4-anilino-6-[4-(butylcarbamoyl)-3-fluorophenyl]-n-cyclopropyl-7-fluoroquinoline-3-carboxamide
O.O=[W]123O[Zr]45O[W]67(O[PH]89O[W]%10%11(=O)(O4)O[W]%12(=O)(O5)O[W]%13%14(=O)O[W]%15%16(=O)(O[PH]%17%18O[W]%19%20%21(=O)O[W]%22(=O)(O1)O[W]%23(=O)(O8)(O6)O[W](=O)(O7)(O[W]%24(=O)(O[W](=O)(O%23)(O%19)O[W]%25%26(=O)(O%24)O[W]%27(=O)(O%13)(O%15)O[W](=O)(O%20)(O[W](=O)(O%17)(O%14)(O[W](=O)(O9)(O2)(O%12)O%22)O%21)(O%25)[O]%18%26%27)O%16)O%10)O%11)O3	ZRW	w-zr-cluster
NC1=NC(=N/Nc2ccccc2)\c3ccccc13	ZRY	(1z,3z)-3-(2-phenylhydrazinylidene)-2,3-dihydro-1h-isoindol-1-imine
OC(=O)c1cccc(c1)C(=O)N2CCOC3(CCCC3)C2	ZRZ	3-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)benzoic acid
Fc1ccc(CN2C(=S)NC(=O)c3[nH]cnc23)cc1	ZS0	3-(4-fluorobenzyl)-2-thioxo-1,2,3,7-tetrahydro-6h-purin-6-one
NC1=NC(=N)c2ccccc12	ZS1	(1z)-1-imino-1h-isoindol-3-amine
CC1=C([C@@H](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCc3nccc4ccccc34)C(=O)Nc5ccc6[nH]ncc6c5	ZS2	(4~{s})-4-[4-fluoranyl-3-(isoquinolin-1-ylmethylcarbamoyl)phenyl]-~{n}-(1~{h}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{h}-pyrimidine-5-carboxamide
CNc1cc(NC2=CC=CN(C2=O)c3ncccc3F)nc4n1ncc4C(=O)N[C@@H]5C[C@@H]5F	ZS3	(8s)-n-[(1r,2s)-2-fluorocyclopropyl]-5-{[(1m,2'm)-3'-fluoro-2-oxo-2h-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
FC(F)c1nc2ccccc2n1c3nc(nc(n3)N4CCOCC4)N5CCOCC5	ZS4	2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1h-benzimidazole
OC(=O)[C@@H]1CS[C@]2(CCC(=O)N12)c3ccccc3	ZS5	(3r,4s,7ar)-5-oxo-7a-phenylhexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
NC1=NC(=O)c2ccccc12	ZS7	3-amino-1h-isoindol-1-one
CC#CCCCCC[C@](C)(N)C(O)=O	ZS8	(2s)-2-amino-2-methyldec-8-ynoic acid
C[C@H]1[C@H]2CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@@H]2OC1=O	ZS9	dehydrocostus lactone, bound form
NC(=N)N/N=C/1N=C(N)c2ccccc/12	ZSA	(2z)-2-(3-amino-1h-isoindol-1-ylidene)hydrazine-1-carboximidamide
CNc1cc(NC2=CC=CN(C2=O)c3ccccn3)nc4n1ncc4C(=O)N[C@@H]5CC[C@H]5OC	ZSB	(8s)-n-[(1r,2r)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1p,2'p)-2-oxo-2h-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide
CN(c1cc(cc(c1)C(O)=O)C(O)=O)[S](C)(=O)=O	ZSC	5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid
CN(Cc1cc2CN(CCn2n1)c3cc(N)ncn3)Cc4c(C)onc4C	ZSD	6-[(8r)-2-({[(3,5-dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4h)-yl]pyrimidin-4-amine
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O	ZSF	adenosine 5'-heptaphosphate
CN(C)CCNC(=O)c1cc2CN(CCn2n1)c3ccnc(N)n3	ZSG	(8s)-5-(2-aminopyrimidin-4-yl)-n-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide
CNC(=O)c1cccc(c1)[C@@H]2C[C@@H](O)N3c4cc(C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)C8=NC(=O)NC(=O)[C@@]238	ZSI	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2r,3s,4s)-2,3,4-trihydroxy-5-[(1r,3s,3as,13r)-1-hydroxy-10,11-dimethyl-3-[3-(methylcarbamoyl)phenyl]-4,6-dioxo-2,3,5,6-tetrahydro-1h-benzo[g]pyrrolo[2,1-e]pteridin-8(4h)-yl]pentyl dihydrogen diphosphate (non-preferred name)
CSc1ccc(CNCCO)cc1	ZSJ	2-({[4-(methylsulfanyl)phenyl]methyl}amino)ethan-1-ol
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H]5SCO[C@@H]5[C@@H]4O)[C@@H](O)[C@H]3O	ZSL	[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(3ar,5r,6r,6ar)-6-hydroxytetrahydro-2h-furo[2,3-d][1,3]oxathiol-5-yl]methyl dihydrogen diphosphate (non-preferred name)
NC(=N)SCc1ccc(CSC(N)=N)cc1	ZSM	(1,4-phenylene)bis(methylene) dicarbamimidothioate
NN(CC(N)=O)C(O)=O	ZSN	1-(2-amino-2-oxoethyl)hydrazinecarboxylic acid
Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4n[nH]cc4c3	ZSO	5-{[(3s,4r)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2h-indazole
CC(/O)=C(O)\C1=NC2=C(NC1)N=C(N)NC2=O	ZSP	2-amino-6-[(1z)-1,2-dihydroxyprop-1-en-1-yl]-7,8-dihydropteridin-4(3h)-one
C[C@@H](SC(N)=N)c1ccc(Cl)cc1	ZSS	(1r)-1-(4-chlorophenyl)ethyl carbamimidothioate
OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4ccccc14	ZST	3,4-dihydro-4-oxo-3-((5-trifluoromethyl-2-benzothiazolyl)methyl)-1-phthalazine acetic acid
COc1ccc(CNC(=O)c2ccccc2C[NH+](CC=C)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O)cc1	ZSV	(r)-[(2s)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium
CC[C@@H](C)NC(=O)c1ccccc1C[NH+](CC=C)Cc2ccc3O[C@@H](CCC(O)=O)COc3c2C(O)=O	ZSW	(r)-[2-[[(2r)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2s)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium
COc1ccc(cc1)[C@@H](N)C(O)=O	ZSX	(2r)-amino(4-methoxyphenyl)acetic acid
Oc1nc(ccc1C(=O)N(Cc2ccccn2)C3CC3)c4occc4	ZSY	n-cyclopropyl-6-(furan-2-yl)-2-hydroxy-n-[(pyridin-2-yl)methyl]pyridine-3-carboxamide
COc1ccc(CNC(=O)c2ccccc2C[NH+](C)Cc3ccc4OCOc4c3C(O)=O)cc1	ZT0	(4-carboxy-1,3-benzodioxol-5-yl)-n-{2-[(4-methoxybenzyl)carbamoyl]benzyl}-n-methylmethanaminium
CC(C)N(CCCC[C@H](N)C(O)=O)Cc1cncn1C	ZT1	n~6~-[(1-methyl-1h-imidazol-5-yl)methyl]-n~6~-propan-2-yl-l-lysine
OC(=O)c1c2OCOc2ccc1\C=C/3C(=O)Cc4ccccc/34	ZT2	5-[(e)-(2-oxo-2,3-dihydro-1h-inden-1-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid
Cc1ccc2Nc3ncccc3CN(C(=O)Nc4ccc(cc4)C(C)(C)C)c2c1C	ZT3	n-(4-tert-butylphenyl)-7,8-dimethyl-5,11-dihydro-6h-pyrido[2,3-b][1,5]benzodiazepine-6-carboxamide
O[C@H]1Cc2ccccc2\C1=C/c3ccc4OCOc4c3C(O)=O	ZT4	5-{(e)-[(2r)-2-hydroxy-2,3-dihydro-1h-inden-1-ylidene]methyl}-1,3-benzodioxole-4-carboxylic acid
CC(C)[Si](O[C@@H]([C@H](N)C(O)=O)c1ccc(O)c(Cl)c1)(C(C)C)C(C)C	ZT6	(betar)-3-chloro-beta-{[tri(propan-2-yl)silyl]oxy}-l-tyrosine
CC(=O)n1cc2ccc(N)cc2c1	ZT7	1-(5-amino-2h-isoindol-2-yl)ethan-1-one
COc1ccc(cc1)[C@@H](N)C(O)=S	ZT9	(2r)-amino(4-methoxyphenyl)ethanethioic o-acid
Oc1ccc2ccc(cc2c1C=O)c3occc3	ZTA	(7m)-7-(furan-2-yl)-2-hydroxynaphthalene-1-carbaldehyde
COc1cc(OC)cc(c1)[C@H](N)C(O)=O	ZTC	(2s)-amino(3,5-dimethoxyphenyl)acetic acid
COC(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc3onc(C)c3)cc1	ZTD	methyl 4-[({(4r)-4-hydroxy-1-[(3-methylisoxazol-5-yl)acetyl]-l-prolyl}amino)methyl]benzoate
N[C@@H](CC(N)=O)C(=O)N[S](=O)(=O)c1cccc(c1)c2sc3c(N)ncnc3c2	ZTE	n~1~-[(3m)-3-(4-aminothieno[3,2-d]pyrimidin-6-yl)benzene-1-sulfonyl]-l-aspartamide
CC(C)[Si](O[C@@H]([C@@H](N)C(O)=O)c1ccc(O)c(Cl)c1)(C(C)C)C(C)C	ZTG	(betar)-3-chloro-beta-{[tri(propan-2-yl)silyl]oxy}-d-tyrosine
CC1=CN(C[C@H](O)CO[P](O)(O)=O)C(=O)NC1=O	ZTH	(s)-1'-(2',3'-dihydroxypropyl)-thymine
Nc1scc(n1)c2ccccn2	ZTI	4-pyridin-2-yl-1,3-thiazol-2-amine
N[C@@H](CC#N)C(O)=O	ZTK	(2s)-2-amino-3-cyanopropanoic acid
NC[C@H]1CC[C@@H](CC1)NC(=O)[C@@H]2[C@@H]3CC4C[C@H]2CC(C4)(C3)c5ccccc5	ZTL	(1r,2s,3s,5s,7s)-n-[(1r,4r)-4-(aminomethyl)cyclohexyl]-5-phenyladamantane-2-carboxamide
[Ac+3]	ZTM	actinium ion
Oc1cccc(F)c1F	ZTN	2,3-bis(fluoranyl)phenol
COc1ccc(cc1)C(=O)Nc2cccc(C[C@H]3C(=O)Nc4ccc(F)cc34)c2	ZTO	n-(3-{[(3r)-5-fluoro-2-oxo-2,3-dihydro-1h-indol-3-yl]methyl}phenyl)-4-methoxybenzamide
CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(O)=O	ZTP	(2z,6z,10z,14z,18z,22z,26z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trihydrogen diphosphate
C[C@H](Oc1ccc(cc1)c2ccccc2)C(O)=O	ZTQ	(2s)-2-[([1,1'-biphenyl]-4-yl)oxy]propanoic acid
NCc1ccccc1CC(O)=O	ZTR	[2-(aminomethyl)phenyl]acetic acid
Cc1ncc(CO[P](O)(O)=O)c(CNC(=O)C(O)=O)c1O	ZTS	[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino](oxo)acetic acid
C[C@H]1C(=O)N(C)C=Cc2cc(OCCOc3ccc4[C@@H](C)C(=O)N(C)C=Cc4c3)ccc12	ZTT	(1r)-7-[2-[[(1r)-1,3-dimethyl-2-oxidanylidene-1h-3-benzazepin-7-yl]oxy]ethoxy]-1,3-dimethyl-1h-3-benzazepin-2-one
C[C@H]1COCCN1c2cc(N3CCOC[C@H]3C)c4[nH]c(nc4n2)c5ccccn5	ZTV	(2m)-7-[(3r)-3-methylmorpholin-4-yl]-5-[(3s)-3-methylmorpholin-4-yl]-2-(pyridin-2-yl)-1h-imidazo[4,5-b]pyridine
Oc1ccc(cc1)c2sc3cc(O)ccc3c2	ZTW	raloxifene core
CN1C(=O)c2ccccc2N(C)c3nc(Nc4ccc(cc4)N5CCC(O)CC5)ncc13	ZTX	2-((4-(4-hydroxypiperidin-1-yl)phenyl)amino)-5,11-dimethyl-5h-benzo[e]pyrimido [5,4-b][1,4]diazepin-6(11h)-one
C[C@H]1C(=O)N(C)C=Cc2cc(OCCCCCOc3ccc4[C@@H](C)C(=O)N(C)C=Cc4c3)ccc12	ZTY	(1r)-7-[5-[[(1r)-1,3-dimethyl-2-oxidanylidene-1h-3-benzazepin-7-yl]oxy]pentoxy]-1,3-dimethyl-1h-3-benzazepin-2-one
C[C@@H](OC(C)(C)C)[C@H](N)C(O)=O	ZU0	o-tert-butyl-l-threonine
CC(C)C[C@H](NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(C)=O)C[C@@H]2CCNC2=O	ZU3	n-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-l-alanyl-n-[(1r)-4-oxo-1-{[(3s)-2-oxopyrrolidin-3-yl]methyl}pentyl]-l-leucinamide
CCCCCCC1=CC(=O)N(Cc2ccccc2Cl)C=C1	ZU4	1-(2-chlorobenzyl)-4-hexylpyridin-2(1h)-one
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](CCC(=O)C2CC2)C[C@@H]3CCNC3=O	ZU5	n-[(benzyloxy)carbonyl]-o-tert-butyl-l-threonyl-n-[(1r)-4-cyclopropyl-4-oxo-1-{[(3s)-2-oxopyrrolidin-3-yl]methyl}butyl]-l-leucinamide
CNC(=O)CN1C(=O)c2ccccc2N=C1CCC(O)=O	ZU6	3-{3-[2-(methylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid
Fc1ccc(NC(=O)CN2CCNCC2)cc1	ZU7	n-(4-fluorophenyl)-2-(piperazin-1-yl)acetamide
OC(=O)CCC1=Nc2ccccc2C(=O)N1CC(=O)NCc3ccccc3	ZU9	3-{3-[2-(benzylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid
Cc1cccc(O)c1NC(=O)c2ccncc2F	ZUC	3-fluoro-n-(2-hydroxy-6-methylphenyl)pyridine-4-carboxamide
CCCOc1ccc(cc1C2=NC(=O)c3n(C)nc(CCC)c3N2)[S](=O)(=O)NCC[C@H]4CCCN4C	ZUD	udenafil
COc1ccccc1CNC(=O)CN2C(=O)c3cccc(Cl)c3N=C2CCC(O)=O	ZUE	3-[8-chloro-3-(2-{[(2-methoxyphenyl)methyl]amino}-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propanoic acid
Clc1ccc(Nc2scc(n2)c3ccccn3)nc1	ZUF	~{n}-(5-chloranylpyridin-2-yl)-4-pyridin-2-yl-1,3-thiazol-2-amine
CN(C)[S](=O)(=O)c1cccnc1	ZUG	n,n-dimethylpyridine-3-sulfonamide
CC1=CN(C2CCN(CC2)Cc3cncc(Oc4cccc(Cl)c4)c3)C(=O)NC1=O	ZUI	1-[1-[[5-(3-chloranylphenoxy)pyridin-3-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione
N[S](=O)(=O)c1ccc(NC(=O)COc2ccc3CCC(=O)Oc3c2)cc1	ZUJ	2-[(2-oxo-3,4-dihydro-2h-1-benzopyran-7-yl)oxy]-n-(4-sulfamoylphenyl)acetamide
N[C@H](CCCc1ncccn1)C(O)=O	ZUK	5-pyrimidin-2-yl-d-norvaline
OC(=O)c1ccc(F)cc1Nc2cccc(c2)c3ccccc3	ZUL	4-fluoranyl-2-[(3-phenylphenyl)amino]benzoic acid
Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)[N+]([O-])=O)on1	ZUN	(4r)-4-hydroxy-1-[(3-methyl-1,2-oxazol-5-yl)acetyl]-n-[(4-nitrophenyl)methyl]-l-prolinamide
C[C@H]1COCCN1c2cc(N3CCOC[C@H]3C)c4nc([nH]c4n2)c5cc[nH]n5	ZUO	(2m)-7-[(3r)-3-methylmorpholin-4-yl]-5-[(3s)-3-methylmorpholin-4-yl]-2-(1h-pyrazol-3-yl)-3h-imidazo[4,5-b]pyridine
OC(=O)c1cccnc1Nc2cccc(OCCc3ccccc3)c2	ZUP	2-[[3-(2-phenylethoxy)phenyl]amino]pyridine-3-carboxylic acid
Clc1cnc2OCOc2c1Nc3ccnc(NC(=O)C4CC4)c3	ZUQ	n-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-2-pyridyl]cyclopropanecarboxamide
N[S](=O)(=O)c1ccc(CNC(=O)COc2ccc3C=CC(=O)Oc3c2)cc1	ZUS	2-[(2-oxo-2h-1-benzopyran-7-yl)oxy]-n-[(4-sulfamoylphenyl)methyl]acetamide
OC(=O)c1ccc(F)cc1Nc2cccc(OCc3ccccc3)c2	ZUT	4-fluoranyl-2-[(3-phenylmethoxyphenyl)amino]benzoic acid
CCO[P@](F)(=O)CCCCCCCCCCOC(=O)NCCC#C	ZUV	ethyl (r)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate
CC(=O)N1CCOc2ccccc2C1	ZUW	1-(2,3-dihydro-1,4-benzoxazepin-4(5h)-yl)ethan-1-one
Cc1cc(C)c(Sc2nc3c(N)ncnc3n2CCCC#C)c(C)c1	ZUY	9-(pent-4-yn-1-yl)-8-[(2,4,6-trimethylphenyl)sulfanyl]-9h-purin-6-amine
COC(=O)CNC(=O)C1CCCCC1	ZUZ	methyl n-(cyclohexanecarbonyl)glycinate
NC1=Nc2ccn(CCCCCc3ccc(c(F)c3)C(=O)N[C@H](CCC(O)=O)C(O)=O)c2C(=O)N1	ZV1	n-{4-[5-(2-amino-4-oxo-3,4-dihydro-5h-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]-2-fluorobenzoyl}-d-glutamic acid
Nc1scc[n]1CC(=O)Nc2ccc(F)cc2	ZV2	2-(2-azanyl-1,3-thiazol-3-yl)-~{n}-(4-fluorophenyl)ethanamide
N[C@@H](Cc1ccc(cc1)[P](O)(O)=O)C(O)=O	ZV4	(2s)-2-azanyl-3-(4-phosphonophenyl)propanoic acid
O=C1NC(=O)[C@]2(CCCNC2)N1	ZV5	(5r)-1,3,7-triazaspiro[4.5]decane-2,4-dione
NN(CCC=O)C(=O)CCl	ZV7	2-chloro-n-(3-oxopropyl)acetohydrazide
CC(C)(C)c1ncc2CNCCc2n1	ZV8	2-tert-butyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CC(C)Nc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)n2ncc3cc(cnc23)C#N	ZVA	(6m)-6-(5-cyano-1h-pyrazolo[3,4-b]pyridin-1-yl)-n-[(2r)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide
CC(C)c1[nH]c2cccnc2c1	ZVB	2-(propan-2-yl)-1h-pyrrolo[3,2-b]pyridine
CC(C)Nc1cc(Nc2ncncc2F)ncc1C(=O)NC[C@@H](F)C(C)(C)O	ZVD	n-[(2r)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoropyrimidin-4-yl)amino]-4-[(propan-2-yl)amino]pyridine-3-carboxamide
Cn1cc(nc1[C@@H]2CCCNC2)C(F)(F)F	ZVE	(3r)-3-[1-methyl-4-(trifluoromethyl)-1h-imidazol-2-yl]piperidine
CC(C)Nc1cc(Nc2ncc(cn2)C#N)ncc1C(=O)NC[C@@H](F)C(C)(C)O	ZVG	6-[(5-cyanopyrimidin-2-yl)amino]-n-[(2r)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide
OC(=O)[C@H]1CCC[C@H]1c2cscc2	ZVH	(1s,2r)-2-(thiophen-3-yl)cyclopentane-1-carboxylic acid
C[C@@H](Cc1ccc(O)cc1)NC[C@@H](O)c2cc(O)cc(O)c2	ZVJ	fenoterol
CCSC(NC)=Nc1ccc(CC)cc1	ZVK	ethyl n'-(4-ethylphenyl)-n-methylcarbamimidothioate
CN1c2ccccc2C(=O)[C@H]3C(=O)N([C@H](N=C13)C4CCC4)c5ccccc5	ZVM	(2s,4as)-2-cyclobutyl-10-methyl-3-phenyl-2,10-dihydropyrimido[4,5-b]quinoline-4,5(3h,4ah)-dione
C1CN(CCN1)c2sc3ccccc3n2	ZVN	2-(piperazin-1-yl)-1,3-benzothiazole
CN1N=C(N)c2c[nH]c3ncnc1c23	ZVO	5-methyl-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine
O=C(NCc1cccnc1)c2cc(cc3OCCOc23)c4csc5C(=O)C=C(Oc45)N6CCNCC6	ZVP	7-[7-oxo-5-(piperazin-1-yl)-7h-thieno[3,2-b]pyran-3-yl]-n-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
NC1=Nc2ccn(CCCc3ccc(c(F)c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2C(=O)N1	ZVR	n-{4-[3-(2-amino-4-oxo-3,4-dihydro-5h-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]-2-fluorobenzoyl}-l-glutamic acid
C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccc(F)cc3)n2C	ZVS	n-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4h-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
C[C@H](NC(=O)c1ccccc1Cl)c2nnc(SCCOc3ccc(F)cc3)n2C	ZVT	2-chloro-n-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4h-1,2,4-triazol-3-yl)ethyl]benzamide
C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCc3ccc(F)cc3)n2C	ZVU	n-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4h-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccccc3C)n2C	ZVV	n-[1-(4-methyl-5-{[2-(2-methylphenoxy)ethyl]sulfanyl}-4h-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccc(F)cc3)n2Cc4ccc(F)cc4	ZVW	n-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-[(4-fluorophenyl)methyl]-4h-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
C[C@H](NC(=O)c1c(F)cccc1F)c2nnc(SCCOc3ccc(F)cc3)n2C	ZVX	2,6-difluoro-n-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4h-1,2,4-triazol-3-yl)ethyl]benzamide
OC(=O)COc1ccc(c(CN2CCN(CC2)c3ccccn3)c1)c4ccc(cc4)C#N	ZVY	2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid
CNC(=O)COc1ccc(c(CN2CCN(CC2)c3ccccn3)c1)c4ccc(cc4)C#N	ZVZ	2-[4-(4-cyanophenyl)-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy]-n-methylacetamide
OC(=O)c1cccc(CN2CCN(CCC[S](O)(=O)=O)CCN(CC2)Cc3cccc(n3)C(O)=O)n1	ZW0	6-[[4-[(6-carboxypyridin-2-yl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
ON1C(=O)Nc2sc(Cc3ccccc3)cc2C1=O	ZW2	6-benzyl-3-hydroxythieno[2,3-d]pyrimidine-2,4(1h,3h)-dione
CC(=O)Nc1cn2cc(ccc2n1)\C=C3/SC(=O)NC3=O	ZW3	n-{6-[(z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]imidazo[1,2-a]pyridin-2-yl}acetamide
CN(C)CC1CN(C1)[S@](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc4	ZW4	(s~1~s)-n-{3,5-dichloro-4-[(2s)-2-phenylmorpholine-4-carbonyl]phenyl}-3-[(dimethylamino)methyl]azetidine-1-sulfonimidoyl fluoride
COc1ccc(CN2CCNCC2)cc1F	ZW5	1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
OCC1[C@@H]2CN(C[C@H]12)C(=O)[C@@H](NC(=O)c3ccccc3c4ccc(cc4)C(F)(F)F)c5cccc(c5)C(F)(F)F	ZW7	n-{(1s)-2-[(1r,5s,6s)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
CN(C)C(=O)[C@@H](NC(=O)c1ccccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)N4CC(C4)CC(F)(F)F	ZWA	n-[(1s)-2-(dimethylamino)-2-oxo-1-{3-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]phenyl}ethyl]-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
CC1(C)C[C@H](Br)C[C@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O)NC3=O)C(=C)[C@@H](O)C[C@@H]12	ZWB	(3~{r})-3-[(1~{s})-2-[(1~{r},3~{s},4~{a}~{s},7~{s},8~{a}~{s})-7-bromanyl-5,5,8~{a}-trimethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{h}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
Nc1ccc(cc1)C(=O)NCC(O)=O	ZWD	n-(4-aminobenzoyl)glycine
Cc1c(oc2c(F)cc(F)cc12)[C@@H](NC(=O)Nc3cnc(N)nc3)C(F)(F)F	ZWE	n-(2-aminopyrimidin-5-yl)-n'-[(1r)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea
CC(C)C[C@@H](N)C(=O)Nc1ccc(cc1)c2ccnc3[nH]ccc23	ZWG	n-[4-(1h-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-d-leucinamide
C[C@H]1O[Ru]23O[C@H](CCC(O)=O)O[Ru](O1)(O[C@@H](CCC(O)=O)O2)N(CN3c4ccccc4)c5ccccc5	ZWH	[ru2cl(n,n'-bis(4-fluorophenyl)formamidinate)(1,1-ethanediol)(succinic acid)2]
CCCCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O	ZWI	3-[decyl(dimethyl)ammonio]propane-1-sulfonate
Cc1ccccc1C(=O)N2CCN(CC2)c3ccc4c(N)nncc4c3	ZWK	[4-(1-aminophthalazin-6-yl)piperazin-1-yl](2-methylphenyl)methanone
O=C1O[Ru@]23OCO[Ru@@]2(O1)N(CN3c4ccccc4)c5ccccc5	ZWL	[ru2(dphf)(formate)(co3)]
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O	ZWN	(2s)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2h-1-benzopyran-7-yl 2-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranoside
O=C1O[Ru]23OC(=O)O[Ru](O1)(OC(=O)O2)N(CN3c4ccccc4)c5ccccc5	ZWO	ru2(dphf)(co3)3
CC(C)(C=C)c1[nH]c2ccccc2c1Cc3c[n+]4C=CCc4c([O-])n3	ZWP	3-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methyl}-8h-pyrrolo[1,2-a]pyrazin-5-ium-1-olate
CC[C@@H](C)C1=CC2=C(CN(CC2)C(=O)OCCOC)N(C1=O)C3=CN(CC(O)=O)C(=O)C=C3	ZWS	[(5p)-5-{3-[(2r)-butan-2-yl]-7-[(2-methoxyethoxy)carbonyl]-2-oxo-5,6,7,8-tetrahydro-1,7-naphthyridin-1(2h)-yl}-2-oxopyridin-1(2h)-yl]acetic acid
CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(cc3OC)C4CCN(CC4)C5CCOCC5)c12	ZWV	(3s)-3-{[5-amino-1-({3-methoxy-5-[1-(oxan-4-yl)piperidin-4-yl]pyridin-2-yl}methyl)-1h-pyrazolo[4,3-d]pyrimidin-7-yl]amino}hexan-1-ol
Cc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(Cc5[nH]cc(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O)c(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O	ZWW	3-[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-3-(3-hydroxy-3-oxopropyl)-5-methyl-1~{h}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{h}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{h}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{h}-pyrrol-2-yl]methyl]-1~{h}-pyrrol-3-yl]propanoic acid
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)O[S](O)(=O)=O)[C@@H]1CCC2=O	ZWY	17-oxoandrost-5-en-3beta-yl hydrogen sulfate
C[C@@H]1N[C@H](CN)[C@@H](O)[C@H](O)[C@@H]1O	ZWZ	(2r,3r,4r,5r,6s)-2-(aminomethyl)-6-methylpiperidine-3,4,5-triol
OC(=O)[C@@H]1[C@@H](CCN1C(=O)N[C@H]2CCCNCC2)N[S](O)(=O)=O	ZX0	(3r)-1-[(4s)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-l-proline
OC(=O)[C@@H]1[C@@H](CCN1C(=O)N[C@@H]2CCCNCC2)N[S](O)(=O)=O	ZX1	(3r)-1-[(4r)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-l-proline
CCc1nc(C(N)=O)c2Nc3ccc(N4CCOCC4)c(OCCOCCN5CCC(CC5)Nc1n2)c3	ZX3	3^3-ethyl-5^4-morpholino-6,9-dioxa-2,4-diaza-3(2,6)-pyrazina-1(4,1)-piperidina-5(1,3)-benzenacycloundecaphane-3^5-carboxamide
NC1=Nc2[nH]cc(CCCN3CC[C@H](C[C@@H]3C(O)=O)SC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2C(=O)N1	ZX4	5'-s-{(2r,4r)-1-[3-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]-2-carboxypiperidin-4-yl}-5'-thioadenosine
C[C@@H]1N[C@H](CNC(=O)CCc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@@H]1O	ZX5	3-(1h-indol-3-yl)-n-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}propanamide
C[C@@H]1N[C@H](CNC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@@H]1O	ZX6	2-(1h-indol-3-yl)-n-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}acetamide
C[C@@H]1N[C@H](CNC(=O)c2[nH]c3ccccc3c2)[C@@H](O)[C@H](O)[C@@H]1O	ZX7	n-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}-1h-indole-2-carboxamide
C[C@@H]1N[C@H](CNC(=O)c2oc3ccccc3c2)[C@@H](O)[C@H](O)[C@@H]1O	ZX8	n-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}-1-benzofuran-2-carboxamide
C[C@@H]1N[C@H](CNC(=O)[C@@H](C2CCCC2)c3ccccc3)[C@@H](O)[C@H](O)[C@@H]1O	ZX9	(2s)-2-cyclopentyl-2-phenyl-n-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}ethanamide
C[C@@H]1N[C@H](CNC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	ZXA	n-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}acetamide
O[C@@H]1CN[C@@H](Cc2ccccc2)[C@@H](O)[C@H]1O	ZXB	(2s,3r,4s,5r)-2-benzylpiperidine-3,4,5-triol
O=C(Nc1ncnc2[nH]cnc12)c3sccc3	ZXC	n-(9h-purin-6-yl)thiophene-2-carboxamide
CC(C)[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O	ZXD	(2s,3r,4s,5r)-2-(1-methylethyl)piperidine-3,4,5-triol
O=C1O[Ru]23OCO[Ru](O1)(OC(=O)O2)N(CN3c4ccccc4)c5ccccc5	ZXE	ru2(dphf)(co3)2(formate) 
CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O[S](O)(=O)=O)c(Br)c2	ZXG	2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenyl hydrogen sulfate
C[C@]1(COC[C@@H]1O)N2CCC(CC2)c3cc4cc(NC(=O)C5CC5)ncc4cc3Cl	ZXH	n-(7-chloro-6-{1-[(3r,4r)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)cyclopropanecarboxamide
NCc1ccc(I)cc1	ZXI	1-(4-iodophenyl)methanamine
CC1(C)Cc2cc(sc2c3ccccc13)C(O)=O	ZXJ	(9am)-5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid
Cn1cc(cn1)[C@H]2C[C@@H]2C(=O)Nc3cc4cc(C5CCN(CC5)[C@]6(C)COC[C@@H]6O)c(Cl)cc4cn3	ZXL	(1s,2s)-n-(7-chloro-6-{1-[(3r,4r)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)-2-(1-methyl-1h-pyrazol-4-yl)cyclopropane-1-carboxamide
OB(O)[C@H](Cn1cc(nn1)C(O)=O)NC(=O)Cc2sccc2	ZXM	1-{(2r)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1h-1,2,3-triazole-4-carboxylic acid
Cc1ncc(CO[P](O)(O)=O)c(/C=N/Nc2ccccc2)c1O	ZXN	[6-methyl-5-oxidanyl-4-[(2-phenylhydrazinyl)methyl]pyridin-3-yl]methyl dihydrogen phosphate
C[C@]1(COC[C@@H]1O)N2CCN(CC2)c3cc4cc(NC(=O)[C@H]5CC56CCOCC6)ncc4cc3Cl	ZXP	(1s)-n-(7-chloro-6-{4-[(3r,4r)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide
OB1O[C@@H](CC(O)=O)C=CC[C@@H]1NC(=O)Cc2sccc2	ZXQ	{(3r,7s)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid
CN(C)[S](=O)(=O)c1ccc(N2CCCC2)c(c1)C(=O)Nc3sc(C)cn3	ZXT	5-(dimethylsulfamoyl)-~{n}-(5-methyl-1,3-thiazol-2-yl)-2-pyrrolidin-1-yl-benzamide
Oc1ccc(C[C@H](NC(=O)/C=C/c2ccc(O)c(O)c2)C(=O)NCCCOC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)cc1	ZXU	n-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4h-1-benzopyran-3-yl]oxy}propyl)-nalpha-[(2e)-3-(3,4-dihydroxyphenyl )prop-2-enoyl]-l-tyrosinamide
N[C@@H](CNC(=O)CS[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O	ZXW	5'-o-[(s)-{[(r)-{[(r)-[(2-{[(2s)-2-amino-3-oxopropyl]amino}-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine
COC(=O)[C@@H]1CCCN(N1)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(C)=O)C(C)C	ZXX	methyl (3~{s})-1-[(2~{s})-2-[[(2~{s})-2-acetamido-3-methyl-butanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate
Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)OCCCNC(=O)[C@@H]4CCCN4C(=O)/C=C/c5ccc(O)c(O)c5	ZXY	n-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4h-1-benzopyran-3-yl]oxy}propyl)-1-[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-l-prolinamide
CN1C(=O)C=C(C)c2ccccc12	ZXZ	1,4-dimethylquinolin-2(1h)-one
CCc1ccnc2c(cc(cc12)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)C(F)(F)F)N5CCCC5=O	ZY0	n-[(1s,2r)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-4-ethyl-8-(2-oxopyrrolidin-1-yl)quinoline-6-carboxamide
CCc1cn2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(OC)c5	ZY1	n-{(1s,2r)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1h-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide
CCN1CCN2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(OC)c5	ZY2	n-{(1s,2r)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-8-ethyl-1-methyl-3,4,7,8-tetrahydro-1h,6h-[1,2,5]thiadiazepino[5,4,3-de]quinoxaline-10-carboxamide 2,2-dioxide
CCNc1cc(cc2N(C)[S](=O)(=O)CCCc12)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(OC)c4	ZY3	n-{(1s,2r)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-6-(ethylamino)-1-methyl-1,3,4,5-tetrahydro-2,1-benzothiazepine-8-carboxamide 2,2-dioxide
CCn1cc2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)C(O)(O)CNC5CCOCC5	ZY4	n-[(1s)-1-benzyl-2,2-dihydroxy-3-(tetrahydro-2h-pyran-4-ylamino)propyl]-6-ethyl-1-methyl-1,3,4,6-tetrahydro[1,2]thiazepino[5,4,3-cd]indole-8-carboxamide 2,2-dioxide
COc1cc(O)ccc1\C=C2/CCCN=C2c3cccnc3	ZY5	4-[(e)-5,6-dihydro-2,3'-bipyridin-3(4h)-ylidenemethyl]-3-methoxyphenol
NC[C@H]1CN(CCO1)c2c3cn[nH]c3ncc2c4ccccc4	ZY6	1-[(2s)-4-(5-phenyl-1h-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine
COc1ccc(\C=C2/CCCN=C2c3cccnc3)c(OC)c1	ZY7	(3e)-3-[(2,4-dimethoxyphenyl)methylidene]-3,4,5,6-tetrahydro-2,3'-bipyridine
Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)c6oc7ccccc7c6C[C@@]35O)CC8CC8	ZY8	(4bs,8r,8as,14br)-7-(cyclopropylmethyl)-5,6,7,8,9,14b-hexahydro-8ah-4,8-methanobis[1]benzofuro[3,2-e:2',3'-g]isoquinoline-1,8a-diol
NCc1cccc(n1)C(O)=O	ZY9	6-(aminomethyl)pyridine-2-carboxylic acid
C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)C(=O)CF	ZYA	benzoyl-tyrosine-alanine-fluoro-methyl ketone
NC(=N\O)/c1ccc(F)cc1	ZYB	4-fluorobenzamidoxime
CCOC(=O)\C=C\c1ccc(O)c(OC)c1	ZYC	ethyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CC(C)(O)CCCCCC[C@@]12CCC[C@H]1C(/CCC2)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C	ZYD	(1r,3s,5z)-5-{(2e)-2-[(3ar,7as)-7a-(7-hydroxy-7-methyloctyl)octahydro-4h-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
CCn1ccc2c1cc(cc2N3CCCC3=O)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(OC)c5	ZYE	n-{(1s,2r)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-1-ethyl-4-(2-oxopyrrolidin-1-yl)-1h-indole-6-carboxamide
C[C@@H](CC(=O)N[C@H]1CCCCN(O)C1=O)OC(=O)[C@H](CCCCN(O)C(=O)\C=C/CCCCCCCC(O)=O)NC(=O)[C@@H]2COC(=N2)c3ccccc3O	ZYF	(9z)-11-{hydroxy[(5s)-6-{[(1s)-3-{[(3s)-1-hydroxy-2-oxoazepan-3-yl]amino}-1-methyl-3-oxopropyl]oxy}-5-({[(4s)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)-6-oxohexyl]amino}-11-oxoundec-9-enoic acid
C[C@@H](CC(=O)N[C@H]1CCCCN(O)C1=O)O[C@@H](O)[C@H](CCCCN(O)C(=O)CCCCCCCC(O)=O)NC(=O)[C@@H]2COC(=N2)c3ccccc3O	ZYG	9-{hydroxy[(5s,6r)-6-hydroxy-6-{[(1s)-3-{[(3s)-1-hydroxy-2-oxoazepan-3-yl]amino}-1-methyl-3-oxopropyl]oxy}-5-({[(4s)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)hexyl]amino}-9-oxononanoic acid
O=C(N1CC(C1)N2CCN(CC2)c3ncccn3)c4ccc5nc(oc5c4)C6CCCCC6	ZYH	(2-cyclohexyl-1,3-benzoxazol-6-yl){3-[4-(pyrimidin-2-yl)piperazin-1-yl]azetidin-1-yl}methanone
Clc1ccc2oc(NC(=O)CC3CCCC3)nc2c1	ZYI	n-(5-chloro-1,3-benzoxazol-2-yl)-2-cyclopentylacetamide
COc1ccc(/C=N/O[C@H]2CN[C@@H](C2)C(O)=O)cc1OC	ZYJ	(4r)-4-({[(1e)-(3,4-dimethoxyphenyl)methylidene]amino}oxy)-l-proline
COc1ccc(cc1OC)C(=O)NO[C@H]2CN[C@@H](C2)C(O)=O	ZYK	(4r)-4-({[(3,4-dimethoxyphenyl)carbonyl]amino}oxy)-l-proline
CCCCCCOc1cccc(CN2C=CC(=C(C(O)=O)C2=O)O)c1	ZYL	1-[3-(hexyloxy)benzyl]-4-hydroxy-2-oxo-1,2-dihydropyridine-3-carboxylic acid
OC(=O)C(=O)CC(=O)NCCCc1cccc(Oc2ccccc2)c1	ZYM	2,4-dioxo-4-{[3-(3-phenoxyphenyl)propyl]amino}butanoic acid
CC(C)N1C(=O)C(=C2C(=O)N(CCC2=C1C(=O)N(C)C)Cc3ccc(F)c(Cl)c3)O	ZYN	6-(3-chloro-4-fluorobenzyl)-4-hydroxy-n,n-dimethyl-2-(1-methylethyl)-3,5-dioxo-2,3,5,6,7,8-hexahydro-2,6-naphthyridine-1-carboxamide
CCN1C[C@H](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(N5CCN(C)[S]5(=O)=O)c23)C1=O	ZYO	(6s)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-6-methyl-4-(5-methyl-1,1-dioxido-1,2,5-thiadiazolidin-2-yl)-7,8-dihydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-1,9(2h,6h)-dione
Oc1c(nc(N2CCCC[S]2(=O)=O)c3cccnc13)C(=O)NCc4ccc(F)cc4	ZYP	5-(1,1-dioxido-1,2-thiazinan-2-yl)-n-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide
CC(=O)Nc1sc2C(=O)NCCCc2n1	ZYQ	n-(4-oxo-5,6,7,8-tetrahydro-4h-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide
O=C1NC=Nc2sc3CCCCc3c12	ZYR	5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one
CC(C)(C)Nc1sc(c(N)n1)C(=O)c2ccccc2	ZYS	[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone
CSc1[nH]c(Cc2sccc2)c(O)n1	ZYT	2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1h-imidazol-4-ol
C1CN(CCO1)c2ncnc3[nH]cnc23	ZYU	6-morpholin-4-yl-9h-purine
NC[C@H]1CN(CCO1)c2ncnc3nc[nH]c23	ZYV	1-[(2s)-4-(7h-purin-6-yl)morpholin-2-yl]methanamine
NC[C@H]1CN(CCO1)c2c(Br)cnc3[nH]ncc23	ZYW	1-[(2s)-4-(5-bromo-1h-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine
NCCc1ccc(cc1)[S](N)(=O)=O	ZYX	4-(2-aminoethyl)benzenesulfonamide
CC(C)N1C[C@H](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)cc4)N=C(N(C)[S](C)(=O)=O)c23)C1=O	ZYY	n-[(6s)-2-(4-fluorobenzyl)-10-hydroxy-6-methyl-8-(1-methylethyl)-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazin-4-yl]-n-methylmethanesulfonamide
COC(=O)[C@H](Cc1ccc(C[Se](O)=O)cc1)NC(=O)OC(C)(C)C	ZYZ	(4-{(2s)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid
OC(=O)c1cccnc1Nc2ccc(Cl)cc2	ZZ0	2-(4-chloro-phenylamino)-nicotinic acid
CC1=CC(=O)Oc2ccccc12	ZZ1	4-methyl-2h-chromen-2-one
COCCOc1cc(C)nc(N)n1	ZZ2	4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine
CSc1nc(C)nc(N)n1	ZZ3	4-methyl-6-(methylsulfanyl)-1,3,5-triazin-2-amine
Nc1ncc(N=Nc2ccccc2)c(n1)c3ccc(Cl)cc3Cl	ZZ4	4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine
CCOc1ccc(cc1)c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23	ZZ5	3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CCNC(=O)c1sc2nc(N)nc(c3ccc(Cl)cc3Cl)c2c1	ZZ6	2-amino-4-(2,4-dichlorophenyl)-n-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccccc2)C(O)=O	ZZ7	(2r,4s)-2-[(r)-{[(2r)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CC(=O)Nc1ccccc1C(O)=O	ZZ8	2-(acetylamino)benzoic acid
CCCCCCCCCC[C@H](O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	ZZ9	5'-o-[(s)-hydroxy{[(1r)-1-hydroxyundecyl]oxy}phosphoryl]adenosine
OC(=O)c1cnn(c1)c2ccccc2	ZZA	1-phenyl-1h-pyrazole-4-carboxylic acid
CCNc1cc2c(CO[B-]23O[C@@H]4[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]4O3)n5cnc6c(N)ncnc56)cc1F	ZZB	[(1s,3s,5r,6r,8r)-6-(6-aminopurin-9-yl)-4'-ethylamino-3'-fluoro-spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-8-yl]methyl dihydrogen phosphate
CC(=O)[C@H](O)[C@H](O)CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	ZZC	[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2r,3r)-2,3-dihydroxy-4-oxo-pentoxy]-oxido-phosphoryl] phosphate
N[C@@H](CSC(c1ccccc1)(c2ccccc2)c3ccccc3)C(O)=O	ZZD	s-trityl-l-cysteine
CCc1nn(CCO)c(CC)c1Oc2cc(cc(c2)C#N)C#N	ZZE	5-{[3,5-diethyl-1-(2-hydroxyethyl)-1h-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile 
Cc1ccc(Oc2ccnc(Nc3ccc(cc3)[S](N)(=O)=O)c2)c(C)n1	ZZF	4-({4-[(2,6-dimethylpyridin-3-yl)oxy]pyridin-2-yl}amino)benzenesulfonamide
COc1cc(Nc2cc(Oc3cc(C)c(C)nc3c4ccccn4)ccn2)cc(OC)c1OC	ZZG	4-[(5,6-dimethyl-2,2'-bipyridin-3-yl)oxy]-n-(3,4,5-trimethoxyphenyl)pyridin-2-amine
OC(=O)[C@H](Cc1ccccc1)Oc2ccc(Cc3ccccc3)cc2	ZZH	(2s)-2-(4-benzylphenoxy)-3-phenylpropanoic acid
CCCN(CCC)C(=O)[C@H](O)[C@H](O)CO	ZZI	(2r,3r)-2,3,4-trihydroxy-n,n-dipropylbutanamide
CN[C@@H](C)C(N)=O	ZZJ	n^2^-methyl-l-alaninamide
NC(=O)c1ccc(cc1)c2cc(cnc2N)c3cccc4OCOc34	ZZK	4-[2-amino-5-(1,3-benzodioxol-4-yl)pyridin-3-yl]benzamide
OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc1	ZZL	4-{[9-chloro-7-(2,6-difluorophenyl)-5h-pyrimido[5,4-d][2]benzazepin-2-yl]amino}benzoic acid
CC(C)n1nc(C#Cc2cccnc2)c3c(N)ncnc13	ZZM	1-(1-methylethyl)-3-(pyridin-3-ylethynyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(c5cc(O)cc(F)c5)c6c(N)ncnc46	ZZN	2-{[4-amino-3-(3-fluoro-5-hydroxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3h)-one
Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(c5ccc(O)c(F)c5)c6c(N)ncnc46	ZZO	2-{[4-amino-3-(3-fluoro-4-hydroxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3h)-one
COC1=CC(=CC(C1)=Nc2nc3ccccc3nc2N[S](=O)(=O)c4ccc(F)cc4)OC	ZZP	n-(3-{[(1z)-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]amino}quinoxalin-2-yl)-4-fluorobenzenesulfonamide
COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5nccnc5c4	ZZQ	2-{[3-(2-methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl]sulfanyl}-n-quinoxalin-6-ylacetamide
Nc1[nH][n+]2c(N)n[nH]c2n1	ZZR	3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazol-4-ium
Nc1ncnc(N)n1	ZZS	1,3,5-triazine-2,4-diamine
COc1ccc(C)cc1N	ZZT	2-methoxy-5-methylaniline
N[C@@H]([C@@H](O)CCNC(N)=N)C(O)=O	ZZU	(2s,3s)-3-hydroxyarginine
CN(c1c2CN(Cc3ccc(F)cc3)C(=O)c2c(O)c4ncccc14)[S](C)(=O)=O	ZZV	n-[7-(4-fluorobenzyl)-9-hydroxy-8-oxo-7,8-dihydro-6h-pyrrolo[3,4-g]quinolin-5-yl]-n-methylmethanesulfonamide
ONC(=O)c1cc2c(cn1)n(Cc3ccc(F)cc3)c4ccccc24	ZZW	9-(4-fluorobenzyl)-n-hydroxy-9h-beta-carboline-3-carboxamide
CCN1C[C@H](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(C(=O)NC)c23)C1=O	ZZX	(6s)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-n,6-dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide
NC(=O)c1cnc2ccn(c2c1)[S](=O)(=O)c3ccccc3[N+]([O-])=O	ZZY	1-[(2-nitrophenyl)sulfonyl]-1h-pyrrolo[3,2-b]pyridine-6-carboxamide
NC1=NC2=C(N[C@H](CN2)C=O)C(=O)N1	ZZZ	6-formyltetrahydropterin