title
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| canonical_smiles
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|---|---|
UDP-N-acetylmuraminate | CC(C(=O)O)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C |
[5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate | C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O |
Uracil | C1=CNC(=O)NC1=O |
Uric Acid | C12=C(NC(=O)N1)NC(=O)NC2=O |
Urea | C(=O)(N)N |
Arabinofuranosyluracil | C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O |
Uroporphyrinogen III | C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O |
DL-Valine | CC(C)C(C(=O)O)N |
Vanillin | COC1=C(C=CC(=C1)C=O)O |
2-Methyl-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)naphthalene-1,4-dione | CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C |
Xanthine | C1=NC2=C(N1)C(=O)NC(=O)N2 |
1,5-Di-o-phosphonopent-2-ulose | C(C(C(C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O |
3,4,5,6-Tetrahydropyridine-2-carboxylic acid | C1CCN=C(C1)C(=O)O |
Isopentenyl pyrophosphate | CC(=C)CCOP(=O)(O)OP(=O)(O)O |
3,4-dihydro-2H-pyrrole-2-carboxylic acid | C1CC(N=C1)C(=O)O |
Isocitric acid | C(C(C(C(=O)O)O)C(=O)O)C(=O)O |
2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O |
Epibatidine | C1CC2C(CC1N2)C3=CN=C(C=C3)Cl |
2-Amino-5-phosphonopentanoic acid | C(CC(C(=O)O)N)CP(=O)(O)O |
6-Chloro-2,3,4,5-tetrahydro-1-phenyl-1H-3-benzazepine-7,8-diol | C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3 |
7-(Dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-ol | CCCN(CCC)C1CCC2=C(C1)C=C(C=C2)O |
8-OH-Dpat | CCCN(CCC)C1CCC2=C(C1)C(=CC=C2)O |
6-Chloro-7,8-dihydroxy-3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine | C=CCN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Cl |
1-(4-Iodo-2,5-dimethoxyphenyl)propan-2-amine | CC(CC1=CC(=C(C=C1OC)I)OC)N |
Ibotenic acid | C1=C(ONC1=O)C(C(=O)O)N |
Gallopamil | CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C(=C2)OC)OC)OC |
2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-3-allyl-6,11-dimethyl- | CC1C2CC3=C(C1(CCN2CC=C)C)C=C(C=C3)O |
Niguldipine | CC1=C(C(C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC |
Normetanephrine | COC1=C(C=CC(=C1)C(CN)O)O |
Clorotepine | CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl |
2-(N-Propyl-N-phenethylamino)-5-hydroxytetralin | CCCN(CCC1=CC=CC=C1)C2CCC3=C(C2)C=CC=C3O |
3-Allyl-2,3,4,5-tetrahydro-7,8-dihydroxy-1-phenyl-1H-3-benzazepine | C=CCN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O |
2,3,4,5-Tetrahydro-7,8-dihydroxy-1-phenyl-1H-3-benzazepine | C1CNCC(C2=CC(=C(C=C21)O)O)C3=CC=CC=C3 |
8-Bromo-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol | CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Br |
Vanillylmandelic acid | COC1=C(C=CC(=C1)C(C(=O)O)O)O |
Flavan-3,3',4',5,5',7-hexol | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O |
Menthol | CC1CCC(C(C1)O)C(C)C |
Perillic acid | CC(=C)C1CCC(=CC1)C(=O)O |
5-Propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]quinoline | CCCN1CCCC2C1CC3=C(C2)NN=C3 |
2-[Amino(carboxy)methyl]cyclopropane-1-carboxylic acid | C1C(C1C(=O)O)C(C(=O)O)N |
6,14-Dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid | CC1=CCCC(=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C)C(=O)O |
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
Mandelic Acid | C1=CC=C(C=C1)C(C(=O)O)O |
(RS)-4-Carboxy-3-hydroxyphenylglycine | C1=CC(=C(C=C1C(C(=O)O)N)O)C(=O)O |
2-(6-Methoxy-2-naphthyl)propionic acid | CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O |
Atrolactic acid | CC(C1=CC=CC=C1)(C(=O)O)O |
Dimethylphenylpiperazinium | C[N+]1(CCN(CC1)C2=CC=CC=C2)C |
1,10-Phenanthroline | C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1 |
Anthrapurpurin | C1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=CC(=C3O)O |
1,2-Didecanoylglycerol | CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC |
1,2-Dimethylhydrazine | CNNC |
8-Cyclopentyl-1,3-dipropylxanthine | CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCCC3 |
1,5-Isoquinolinediol | C1=CC2=C(C=CNC2=O)C(=C1)O |
1-(1-Naphthyl)piperazine | C1CN(CCN1)C2=CC=CC3=CC=CC=C32 |
1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide | CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl |
1-(2-Methoxyphenyl)piperazine | COC1=CC=CC=C1N2CCNCC2 |
1-Phthalazinamine, N-(3-chlorophenyl)-4-phenyl- | C1=CC=C(C=C1)C2=NN=C(C3=CC=CC=C32)NC4=CC(=CC=C4)Cl |
m-Chlorophenylbiguanide | C1=CC(=CC(=C1)Cl)N=C(N)N=C(N)N |
1-(3-Chlorophenyl)piperazine | C1CN(CCN1)C2=CC(=CC=C2)Cl |
1-(2-Trifluoromethylphenyl)imidazole | C1=CC=C(C(=C1)C(F)(F)F)N2C=CN=C2 |
(2-Acetyloxy-3-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C |
1-Aminocyclohexanecarboxylic acid | C1CCC(CC1)(C(=O)O)N |
8-Anilino-1-naphthalenesulfonic acid | C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O |
1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine | C1CCN(CC1)C(=O)C2=CC3=C(C=C2)OCO3 |
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine | CN1CCC(=CC1)C2=CC=CC=C2 |
1-Methylimidazole | CN1C=CN=C1 |
Edelfosine | CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC |
1-(tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea | CCN(CC)CCCCNC1=NC2=NC(=C(C=C2C=N1)C3=CC(=CC(=C3)OC)OC)NC(=O)NC(C)(C)C |
7-[3-Hydroxy-2-(3-hydroxyoctyl)-5-oxocyclopentyl]heptanoic acid | CCCCCC(CCC1C(CC(=O)C1CCCCCCC(=O)O)O)O |
14,15-Epoxy-5,8,11-eicosatrienoic acid | CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)O |
N-(3-(Aminomethyl)benzyl)acetamidine | CC(=NCC1=CC=CC(=C1)CN)N |
17-Octadecynoic acid | C#CCCCCCCCCCCCCCCCC(=O)O |
1h-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one | C1=CC=C2C(=C1)N=CC3=NOC(=O)N23 |
Bisbenzimide | CCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)C |
2'-Hydroxyneobavaisoflavanone | CC(=CCC1=C(C=CC(=C1O)C2COC3=C(C2=O)C=CC(=C3)O)O)C |
2,2'-Bipyridine | C1=CC=NC(=C1)C2=CC=CC=N2 |
2,4,5-Trichlorophenoxyacetic acid | C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O |
2,4,6-Tribromophenol | C1=C(C=C(C(=C1Br)O)Br)Br |
2,4-Dichlorophenoxyacetic acid | C1=CC(=C(C=C1Cl)Cl)OCC(=O)O |
2,4-D-meptyl | CCCCCCC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl |
4-(2,4-Dichlorophenoxy)butanoic acid | C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O |
2,4-Dinitrophenol | C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O |
2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine | CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1N |
2-Amino-2-methyl-1,3-propanediol | CC(CO)(CO)N |
6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine | CC1CCN=C(S1)N |
2-[2-Chloro-6-(cyclopentylamino)-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol | C1CCC(C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)C4C(C(C(O4)CO)O)O |
2-Fluoropalmitic acid | CCCCCCCCCCCCCCC(C(=O)O)F |
2-Heptyl-4-hydroxyquinoline n-oxide | CCCCCCCC1=CC(=O)C2=CC=CC=C2N1O |
2-Hydroxytetradecanoic acid | CCCCCCCCCCCCC(C(=O)O)O |
2-Hydroxysaclofen | C1=CC(=CC=C1C(CN)(CS(=O)(=O)O)O)Cl |
Beta-Mercaptoethanol | C(CS)O |
Pyrithione | C1=CC(=S)N(C=C1)O |
2-Methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol | CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O |
2-Methyl-5-hydroxytryptamine | CC1=C(C2=C(N1)C=CC(=C2)O)CCN |
Methcathinone | CC(C(=O)C1=CC=CC=C1)NC |
2-[6-amino-2-(phenylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol | C1=CC=C(C=C1)NC2=NC(=C3C(=N2)N(C=N3)C4C(C(C(O4)CO)O)O)N |
2-Aminoethyl diphenylborinate | B(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN |
3,4-Dichloroisocoumarin | C1=CC=C2C(=C1)C(=C(OC2=O)Cl)Cl |
Tenamfetamine | CC(CC1=CC2=C(C=C1)OCO2)N |
3,4-Methylenedioxymethamphetamine | CC(CC1=CC2=C(C=C1)OCO2)NC |