MonarchInit/C3PO huggingface dataset:
Compound: (S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis{N-[(1R)-1-methylbutyl]methanediamine}
SMILES: CCC[C@@H](C)N[C@H](N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)[C@@H](N)N[C@H](C)CCC
Compound: 3-methylpyridine
SMILES: Cc1cccnc1
Compound: (3R)-3-hydroxy-8'-apo-beta-carotenol
SMILES: 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
Compound: 3-nitrotoluene
SMILES: Cc1cccc(c1)[N+]([O-])=O
Compound: (R)-oct-1-en-3-ol
SMILES: CCCCC[C@@H](O)C=C
Compound: (R)-1,2-distearoylphosphatidylethanolamine zwitterion
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC
Compound: cyclizine
SMILES: CN1CCN(CC1)C(c1ccccc1)c1ccccc1
Compound: 3-phenylpropanal
SMILES: C=1C(=CC=CC1)CCC([H])=O
Compound: triphosphoric acid
SMILES: OP(O)(=O)OP(O)(=O)OP(O)(O)=O
Compound: (2S,3S)-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-oxo-1-pyrrolidin-1-ylbutan-2-amine
SMILES: C[C@@H]([C@H](N)C(=O)N1CCCC1)c1nc(no1)-c1ccc(cc1)S(C)(=O)=O
Compound: (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
SMILES: [H][C@@]1(CC[C@@]([H])([C@@H](N)C1)c1cc(F)c(F)cc1F)N1CCn2c(C1)nnc2C(F)(F)F
Compound: cyclobenzaprine
SMILES: CN(C)CCC=C1c2ccccc2C=Cc2ccccc12
Compound: cyclobenzaprine hydrochloride
SMILES: Cl.CN(C)CCC=C1c2ccccc2C=Cc2ccccc12
Compound: 3-hydroxyglutaric acid
SMILES: C(CC(CC(=O)O)O)(=O)O
Compound: Cyclobuxine D
SMILES: CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(=C)[C@H](CC[C@@]44C[C@@]34CC[C@]12C)NC
Compound: 3-methylcytosine
SMILES: Cn1c(N)ccnc1=O
Compound: (+)-pinoresinol
SMILES: [H][C@]12CO[C@H](c3ccc(O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1ccc(O)c(OC)c1
Compound: D-cycloserine
SMILES: [H][C@@]1(N)CONC1=O
Compound: Cycloeudesmol
SMILES: C[C@H]1CCC[C@]2(C)CC[C@]3(C[C@@]123)C(C)(C)O
Compound: Cyclofoetoside B
SMILES: C[C@H](CC[C@H](O)C(C)(C)O)C1[C@H](C[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@]4(C)CO)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Compound: tiratricol
SMILES: OC(=O)CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1
Compound: Cycloguanil pamoate
SMILES: C=1(N(C(N=C(N1)N)(C)C)C=2C=CC(=CC2)Cl)N.C3=CC=CC4=C3C=C(C(=C4CC=5C6=C(C=C(C5O)C(=O)O)C=CC=C6)O)C(=O)O.C=7(N(C(N=C(N7)N)(C)C)C=8C=CC(=CC8)Cl)N
Compound: 4-methylimidazole
SMILES: Cc1c[nH]cn1
Compound: amitrole
SMILES: N1N=C(N=C1)N
Compound: amprenavir
SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Compound: 4-hydroxycoumarin
SMILES: Oc1cc(=O)oc2ccccc12
Compound: 4-amino-1,8-naphthalimide
SMILES: Nc1ccc2C(=O)NC(=O)c3cccc1c23
Compound: 4-hydroxy-L-tryptophan
SMILES: N[C@@H](Cc1c[nH]c2cccc(O)c12)C(O)=O
Compound: (2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide
SMILES: C[C@@H](N1CC[C@](C)(C1=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO
Compound: adenosine 5'-(hexahydrogen pentaphosphate)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 5-fluorouridine 5'-monophosphate
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O
Compound: 4-(2-thienyl)butyric acid
SMILES: OC(=O)CCCc1cccs1
Compound: propyl acetate
SMILES: CCCOC(C)=O
Compound: 1,4'-bipiperidine
SMILES: C1CCCCN1C2CCNCC2
Compound: {4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid
SMILES: Cc1nc(no1)C(Cc1ccccc1)(Cc1ccc(NS(O)(=O)=O)cc1)c1noc(C)n1
Compound: 5-phenylpentanoic acid
SMILES: OC(=O)CCCCc1ccccc1
Compound: (-)-rolipram
SMILES: [H][C@]1(CNC(=O)C1)c1ccc(OC)c(OC2CCCC2)c1
Compound: (2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid
SMILES: N[C@]1(CN[C@H](C1)C(O)=O)C(O)=O
Compound: (3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
SMILES: O=C1C[C@@H](CN1C1CCCCC1)C(=O)Nc1ccccc1
Compound: 1-(ethoxymethyl)-5-isopropyl-6-(phenylsulfanyl)uracil
SMILES: CCOCn1c(Sc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Compound: 5-fluorouridine
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O
Compound: 5-iodotubercidin
SMILES: Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: Cyclokievitone
SMILES: CC1(C)Oc2cc(O)c3C(=O)C(COc3c2C=C1)c1ccc(O)cc1O
Compound: N(6)-methyl-AMP
SMILES: CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 5-methyl-1H-benzimidazole
SMILES: Cc1ccc2[nH]cnc2c1
Compound: Cyclopamine
SMILES: C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC2=C1C
Compound: 9H-purine-2,6-diamine
SMILES: Nc1nc(N)c2nc[nH]c2n1
Compound: sitagliptin
SMILES: N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F
Compound: cyclopentolate
SMILES: CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1
Compound: cyclophosphamide hydrate
SMILES: O.ClCCN(CCCl)P1(=O)NCCCO1
Compound: 6-hydroxy-FAD
SMILES: Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3nc(=O)[nH]c(=O)c3nc2c(O)c1C
Compound: 1,2-di-O-palmitoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
Compound: cyclophosphamide
SMILES: ClCCN(CCCl)P1(=O)NCCCO1
Compound: 6-methylpurine
SMILES: Cc1ncnc2[nH]cnc12
Compound: allopurinol
SMILES: Oc1ncnc2[nH]ncc12
Compound: Cycloprotobuxine C
SMILES: CN[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C)[C@H](C)N(C)C
Compound: DAS869
SMILES: C1=C(C(=C(C(=C1)C(=O)C2=C(N(N=C2)C(C)(C)C)O)C)C3=CC=C(C=C3)OC)S(=O)(=O)C
Compound: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide
SMILES: C(=O)(C1=C(C=CC=C1)F)NC=2SC3=C(C2C#N)CCCC3
Compound: lovastatin
SMILES: [H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
Compound: 8-hydroxy-2'-deoxyguanosine
SMILES: Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(O)nc2c(=O)[nH]1
Compound: cyclosporin A
SMILES: CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Compound: Cyclovirobuxine C
SMILES: CN[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C
Compound: TMC-95A
SMILES: CC[C@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)[C@@]3(O)[C@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N\C=C/C
Compound: 5-iodo-2-(oxaloamino)benzoic acid
SMILES: OC(=O)C(=O)Nc1ccc(I)cc1C(O)=O
Compound: cycloxydim
SMILES: CCCC(=NOCC)C1=C(O)CC(CC1=O)C1CCCSC1
Compound: 2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide
SMILES: NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
Compound: cyfluthrin
SMILES: CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1
Compound: cyhalothrin
SMILES: CC1(C)C(\C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
Compound: N-acetyl-alpha-D-galactosamine
SMILES: CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
Compound: cyhexatin
SMILES: O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1
Compound: Cymarin
SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@H]1O
Compound: Cynaropicrin
SMILES: OCC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12
Compound: Cynometrine
SMILES: CN1C[C@H]([C@H]([C@H](O)c2ccccc2)C1=O)c1cn(C)cn1
Compound: Cyperaquinone
SMILES: C12=C(C(C=3C(C)=COC3C1=O)=O)C=C(O2)C(C)=C
Compound: adenosine-5'-phosphate-2',3'-cyclic phosphate
SMILES: [H][C@]12OP(O)(=O)O[C@@]1([H])[C@@H](O[C@@H]2COP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 2-octaprenylphenol
SMILES: 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\Cc1ccccc1O
Compound: Cyperine
SMILES: COc1cc(C)c(Oc2cc(C)cc(O)c2)c(O)c1
Compound: N-acetylglycine
SMILES: CC(=O)NCC(O)=O
Compound: 5-[(4-nitrobenzyl)(phosphonomethyl)amino]valeric acid
SMILES: OC(=O)CCCCN(Cc1ccc(cc1)[N+]([O-])=O)CP(O)(O)=O
Compound: cypermethrin
SMILES: CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
Compound: 5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine
SMILES: C1CN(CCN1)CCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
Compound: beta-D-arabinofuranose 5-phosphate
SMILES: O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O
Compound: Cypripedin
SMILES: COC1=CC(=O)c2c(ccc3c(OC)c(O)ccc23)C1=O
Compound: (4-nitrophenyl)acetic acid
SMILES: OC(=O)Cc1ccc(cc1)[N+]([O-])=O
Compound: 9-(4-hydroxyphenyl)-2,7-phenanthroline
SMILES: C=1C(=CC=C(C1)O)C=2C=C3C4=C(C=CC3=NC2)C=CN=C4
Compound: 9,10-anthraquinone
SMILES: O=C1c2ccccc2C(=O)c2ccccc12
Compound: cyprodinil
SMILES: Cc1cc(nc(Nc2ccccc2)n1)C1CC1
Compound: [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl-ADP
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Compound: cyproheptadine
SMILES: CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12
Compound: 2'-O-methyladenosine 5'-monophosphate
SMILES: CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1cnc2c(N)ncnc12
Compound: 5'-{[2-(aminooxy)ethyl](methyl)sulfonio}-5'-deoxyadenosine
SMILES: C[S+](CCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: L-cysteinylglycine
SMILES: N[C@@H](CS)C(=O)NCC(O)=O
Compound: L-arginine amide(1+)
SMILES: N[C@@H](CCCNC(N)=[NH2+])C(N)=O
Compound: ertapenem
SMILES: [H][C@]1(CN[C@@]([H])(C1)C(=O)Nc1cccc(c1)C(O)=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C(O)=O
Compound: adamantane
SMILES: C1C2CC3CC1CC(C2)C3
Compound: (S)-2-amino-6-boronohexanoic acid
SMILES: N[C@@H](CCCCB(O)O)C(O)=O
Compound: N(alpha)-acetyl-L-arginine
SMILES: CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Compound: L-canavanine zwitterion
SMILES: NC(=N)NOCC[C@H]([NH3+])C([O-])=O
Compound: 9-methyladenine
SMILES: Cn1cnc2c(N)ncnc12
Compound: adenosine 5'-[beta,gamma-methylene]triphosphate
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: (S)-2-amino-6-boronohexanoate
SMILES: N[C@@H](CCCCB(O)O)C([O-])=O
Compound: 1-aminocyclopentanecarboxylic acid
SMILES: NC1(CCCC1)C(O)=O
Compound: cytisine
SMILES: O=c1cccc2[C@H]3CNC[C@H](C3)Cn12
Compound: diethylene glycol monoethyl ether
SMILES: CCOCCOCCO
Compound: alpha-D-GalpA-(1->4)-alpha-D-GalpA
SMILES: 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
Compound: alpha-cyclodextrin
SMILES: [C@H]12O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@H](O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]7[C@@H]([C@H]([C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2CO)[C@H](O7)CO)O)O)[C@H](O6)CO)O)O)[C@H](O5)CO)O)O)O)O)O)O
Compound: 5-[(2-acetamidoethyl)amino]naphthalene-1-sulfonic acid
SMILES: CC(=O)NCCNc1cccc2c(cccc12)S(O)(=O)=O
Compound: alpha-D-fructofuranose 1,6-bisphosphate
SMILES: O[C@H]1[C@H](O)[C@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O
Compound: cerivastatin(1-)
SMILES: COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C
Compound: adamantanone
SMILES: O=C1C2CC3CC(C2)CC1C3
Compound: amino{[(2S,5S)-5-amino-5-carboxypentan-2-yl]amino}methaniminium
SMILES: C[C@@H](CC[C@H](N)C(O)=O)NC(N)=[NH2+]
Compound: aminoguanidine
SMILES: NNC(N)=N
Compound: AEE788
SMILES: CCN1CCN(CC2=CC=C(C=C2)C2=CC3=C(N[C@H](C)C4=CC=CC=C4)N=CN=C3N2)CC1
Compound: autoinducer-2
SMILES: C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2
Compound: beta-D-allose
SMILES: OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O
Compound: 1,6-anhydro-N-acetyl-beta-muramic acid
SMILES: C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(O)=O
Compound: L-2-amino-3-oxobutanoic acid
SMILES: CC(=O)[C@H](N)C(O)=O
Compound: 3-(10-methyl-9-anthryl)propanoic acid
SMILES: Cc1c2ccccc2c(CCC(O)=O)c2ccccc12
Compound: anthracen-1-amine
SMILES: Nc1cccc2cc3ccccc3cc12
Compound: L-2-aminoheptanoic acid
SMILES: CCCCC[C@H](N)C(O)=O
Compound: (1S)-2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine
SMILES: NC[C@@H]1CC[C@H](C#C)N1C(=O)[C@@H](N)C1CCCC1
Compound: anthramycin
SMILES: [H][C@@]12CC(\C=C\C(N)=O)=CN1C(=O)C1=C(N[C@@H]2O)C(O)=C(C)C=C1
Compound: Cytomycin
SMILES: CN1CCC(CC(=O)N[C@H]2C=C[C@@H](O[C@@H]2C(O)=O)n2ccc(N)nc2=O)NC1=N
Compound: ICI-164384
SMILES: [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](CCCCCCCCCCC(=O)N(C)CCCC)[C@@]21[H]
Compound: L-2-amino-4-methoxy-cis-but-3-enoic acid
SMILES: CO\C=C/[C@H](N)C(O)=O
Compound: adenosine 5'-monophosphate(1+)
SMILES: Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: N-acetyl-beta-D-muramic acid
SMILES: 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
Compound: adenosine 5'-methylenediphosphate
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: (S)-atrolactic acid
SMILES: C[C@@](O)(C(O)=O)c1ccccc1
Compound: (R)-(1-aminoethyl)phosphonic acid
SMILES: C[C@H](N)P(O)(O)=O
Compound: 4-trifluoromethylaniline
SMILES: Nc1ccc(cc1)C(F)(F)F
Compound: (S)-adrenaline
SMILES: CNC[C@@H](O)c1ccc(O)c(O)c1
Compound: 9-anthrol
SMILES: Oc1c2ccccc2cc2ccccc12
Compound: (R)-albendazole S-oxide
SMILES: CCC[S@@](=O)c1ccc2[nH]c(NC(=O)OC)nc2c1
Compound: (4R,5S,6R)-2,4,5,6-tetrahydroxycyclohex-2-en-1-one
SMILES: O[C@@H]1C=C(O)C(=O)[C@H](O)[C@H]1O
Compound: 1,3-thiazol-2-amine
SMILES: Nc1nccs1
Compound: androsta-1,4-diene-3,17-dione
SMILES: [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]
Compound: 2,5-dinitrophenol
SMILES: Oc1cc(ccc1[N+]([O-])=O)[N+]([O-])=O
Compound: 4-methoxybenzoic acid
SMILES: COc1ccc(cc1)C(O)=O
Compound: arformoterol
SMILES: [H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1
Compound: aldehydo-D-allose
SMILES: [H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
Compound: (aminooxy)acetic acid
SMILES: NOCC(O)=O
Compound: D-4-hydroxy-2-oxoglutaric acid
SMILES: O[C@H](CC(=O)C(O)=O)C(O)=O
Compound: 5alpha-androstane-3beta,17alpha-diol
SMILES: [H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2
Compound: 8-azaxanthine
SMILES: O=c1[nH]c2nn[nH]c2c(=O)[nH]1
Compound: 2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium
SMILES: Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1
Compound: 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
SMILES: Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S(O)(=O)=O
Compound: beta-L-arabinopyranose
SMILES: O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O
Compound: 4,5-dihydro-1,3-thiazol-2-amine
SMILES: NC1=NCCS1
Compound: 2-L-alanyl-5-tert-butyl-1,3,4-oxadiazole
SMILES: C[C@H](N)C(=O)c1nnc(o1)C(C)(C)C
Compound: beta-(1->4)-galactotriose
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: azoxystrobin
SMILES: CO\C=C(\C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
Compound: azide anion
SMILES: [N-]=[N+]=[N-]
Compound: axerophthene
SMILES: C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
Compound: D-allopyranose
SMILES: OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O
Compound: 5alpha-androst-16-en-3alpha-ol
SMILES: [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C=CC[C@@]34[H])[C@@]1(C)CC[C@@H](O)C2
Compound: (S)-3-aminoadipic acid
SMILES: N[C@@H](CCC(O)=O)CC(O)=O
Compound: 3-{[(9-cyano-10-methyl-9,10-dihydroacridin-9-yl)carbonyl]amino}propanoic acid
SMILES: CN1c2ccccc2C(C#N)(C(=O)NCCC(O)=O)c2ccccc12
Compound: bis-tris propane
SMILES: OCC(CO)(CO)NCCCNC(CO)(CO)CO
Compound: 4,4'-(aminomethylene)bis(N,N-dimethylaniline)
SMILES: CN(C)c1ccc(cc1)C(N)c1ccc(cc1)N(C)C
Compound: doramapimod
SMILES: C(=O)(NC=1N(N=C(C1)C(C)(C)C)C=2C=CC(=CC2)C)NC=3C4=C(C=CC=C4)C(=CC3)OCCN5CCOCC5
Compound: N,N-bis(2-hydroxyethyl)glycine
SMILES: OCCN(CCO)CC(O)=O
Compound: astaxanthin
SMILES: CC(\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=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C
Compound: N-acetyl-L-alanine
SMILES: C[C@H](NC(C)=O)C(O)=O
Compound: (+)-piperitone
SMILES: CC(C)[C@@H]1CCC(C)=CC1=O
Compound: ecgonine benzoate
SMILES: [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(O)=O)N2C
Compound: beta-D-fructopyranose
SMILES: OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
Compound: (3R)-3-amino-4-hydroxybutanoic acid
SMILES: N[C@@H](CO)CC(O)=O
Compound: (3S)-3,7-diaminoheptanoic acid
SMILES: NCCCC[C@H](N)CC(O)=O
Compound: benzamidine
SMILES: NC(=N)c1ccccc1
Compound: beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose
SMILES: OC[C@H]1O[C@@H](O[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
Compound: 5-benzyl-1-(2-hydroxyethoxymethyl)uracil
SMILES: OCCOCn1cc(Cc2ccccc2)c(=O)[nH]c1=O
Compound: benfotiamine
SMILES: [H]C(=O)N(Cc1cnc(C)nc1N)C(C)=C(CCOP(O)(O)=O)SC(=O)c1ccccc1
Compound: butyrylthiocholine
SMILES: CCCC(=O)SCC[N+](C)(C)C
Compound: bisindolylmaleimide III
SMILES: NCCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
Compound: naphthalene-2,6-disulfonic acid
SMILES: OS(=O)(=O)c1ccc2cc(ccc2c1)S(O)(=O)=O
Compound: beta-D-galactose 6-phosphate
SMILES: O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: mellitic acid
SMILES: OC(=O)c1c(C(O)=O)c(C(O)=O)c(C(O)=O)c(C(O)=O)c1C(O)=O
Compound: cathine
SMILES: C[C@H](N)[C@@H](O)C1=CC=CC=C1
Compound: 2,5-di-tert-butylbenzene-1,4-diol
SMILES: CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C
Compound: cathinone
SMILES: C[C@H](N)C(=O)c1ccccc1
Compound: 2,6-diamino-2,6-dideoxy-alpha-D-glucose
SMILES: NC[C@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O
Compound: N-acetyl-alpha-D-mannosamine
SMILES: CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: N-benzylformamide
SMILES: [H]C(=O)NCc1ccccc1
Compound: octyl beta-D-glucopyranoside
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OCCCCCCCC)O)O)O)CO
Compound: crotonic acid
SMILES: [H]\C(C)=C/C(O)=O
Compound: tetrahydroxoborate(1-)
SMILES: [H]O[B-](O[H])(O[H])O[H]
Compound: 4-phenoxy-N-(pyridin-2-ylmethyl)benzamide
SMILES: C(=O)(C1=CC=C(C=C1)OC2=CC=CC=C2)NCC=3N=CC=CC3
Compound: N,N,N-trimethylglycinium
SMILES: [N+](C)(C)(C)CC(=O)O
Compound: 4-methyl-2-pyrroline-5-carboxylic acid
SMILES: C[C@@H]1C=CN[C@H]1C(O)=O
Compound: 6-oxouridine 5'-phosphate
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C(=O)CC(=O)NC1=O
Compound: D-erythrulose 4-phosphate
SMILES: O(C[C@H](C(CO)=O)O)P(O)(=O)O
Compound: bis-beta-D-fructofuranose 1,2':2,3'-dianhydride
SMILES: 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
Compound: D-erythro-biopterin
SMILES: C12=C(N=C(C=N1)[C@@H]([C@@H](C)O)O)C(NC(=N2)N)=O
Compound: butane-1,4-diol
SMILES: OCCCCO
Compound: 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILES: OC(=O)CCCc1nc(no1)-c1cccc(c1)[N+]([O-])=O
Compound: bombykol
SMILES: CCC\C=C/C=C/CCCCCCCCCO
Compound: bacteriopheophytin a
SMILES: 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)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C(C)=O
Compound: 4-nitrobenzyl alcohol
SMILES: OCc1ccc(cc1)[N+]([O-])=O
Compound: piperazine-1-carboxylic acid
SMILES: OC(=O)N1CCNCC1
Compound: N-benzyl-4-sulfamoylbenzamide
SMILES: NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=CC=CC=C1
Compound: benzyl benzoate
SMILES: O=C(OCc1ccccc1)c1ccccc1
Compound: (R)-2-benzylsuccinic acid
SMILES: OC(=O)C[C@@H](Cc1ccccc1)C(O)=O
Compound: 6-(1-deoxy-alpha-D-fructofuranos-1-C-yl)-alpha-D-fructofuranose
SMILES: OC[C@H]1O[C@](O)(COC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: bis-tris
SMILES: OCCN(CCO)C(CO)(CO)CO
Compound: 5-hydroxymethylfurfural
SMILES: [H]C(=O)c1ccc(CO)o1
Compound: 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid
SMILES: CCCc1oc(CCC(O)=O)c(C(O)=O)c1C
Compound: D-fructofuranuronic acid
SMILES: OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
Compound: 4-hydroxybutan-2-one
SMILES: CC(=O)CCO
Compound: 2,5-bis{[4-(N-ethylamidino)]phenyl}furan
SMILES: CC\N=C(/N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(\N)=N\CC
Compound: 1H-benzimidazole
SMILES: c1ccc2[nH]cnc2c1
Compound: [(R)-1-L-prolylpyrrolidin-2-yl]boronic acid
SMILES: OB(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
Compound: 6-O-benzyl-2'-deoxyguanosine 5'-monophosphate
SMILES: Nc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c2n1
Compound: benzophenone
SMILES: O=C(C1=CC=CC=C1)C1=CC=CC=C1
Compound: 1,3-diphenylurea
SMILES: C(NC1=CC=CC=C1)(NC2=CC=CC=C2)=O
Compound: cholesterol sulfate
SMILES: O(S(O)(=O)=O)[C@@H]1CC=2[C@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])(C)CC1
Compound: tetraethylene glycol monooctyl ether
SMILES: CCCCCCCCOCCOCCOCCOCCO
Compound: 1beta,4beta-bornane
SMILES: [H][C@]12CC[C@](C)(CC1)C2(C)C
Compound: 2-carboxy-D-arabinitol 1,5-bisphosphate
SMILES: O[C@H](COP(O)(O)=O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O
Compound: N-dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonic acid
SMILES: CCCCCCCCCCCC[N+](C)(C)CCCS(O)(=O)=O
Compound: dodecyltrimethylammonium ion
SMILES: CCCCCCCCCCCC[N+](C)(C)C
Compound: butylphosphonic acid
SMILES: CCCCP(O)(O)=O
Compound: D-galactopyranose
SMILES: OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
Compound: L-canaline
SMILES: C(C[C@@H](C(O)=O)N)ON
Compound: D-galactopyranose 6-phosphate
SMILES: OC1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: celecoxib
SMILES: CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
Compound: (7R)-7-(4-carboxybutanamido)cephalosporanic acid
SMILES: [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(O)=O)C(O)=O
Compound: gamma-carboxy-L-glutamic acid
SMILES: N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O
Compound: cyclopentane-1,3-dione
SMILES: O=C1CCC(=O)C1
Compound: N-carbamoyl-D-valine
SMILES: CC(C)[C@@H](NC(N)=O)C(O)=O
Compound: cytidine 5'-phosphate 2',3'-cyclic phosphate
SMILES: [H][C@]12OP(O)(=O)O[C@@]1([H])[C@@H](O[C@@H]2COP(O)(O)=O)n1ccc(N)nc1=O
Compound: 1-methylcyclopentanecarboxylic acid
SMILES: CC1(CCCC1)C(O)=O
Compound: N-cyclohexyl-N'-(4-iodophenyl)urea
SMILES: Ic1ccc(NC(=O)NC2CCCCC2)cc1
Compound: (R)-carnitinyl-CoA betaine
SMILES: CC(C)(COP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C
Compound: 6-(1,3-dihydroxyisobutyl)thymine
SMILES: Cc1c(CC(CO)CO)[nH]c(=O)[nH]c1=O
Compound: oxidized Oplophorus luciferin
SMILES: Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(O)cc2)cc1
Compound: 4-phenylbutyric acid
SMILES: OC(=O)CCCc1ccccc1
Compound: cholesteryl linoleate
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)[C@H](C)CCCC(C)C
Compound: octaethyleneglycol monododecyl ether
SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO
Compound: D-galactopyranuronic acid
SMILES: OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: methyl L-cysteinate
SMILES: COC(=O)[C@@H](N)CS
Compound: 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
Compound: fluoroform
SMILES: [H]C(F)(F)F
Compound: 3'-deamino-3'-(3-cyanomorpholin-4-yl)doxorubicin
SMILES: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@H](O)[C@H](C)O5)N5CCOCC5C#N)c4c(O)c3C(=O)c12)C(=O)CO
Compound: D-pipecolic acid
SMILES: OC(=O)[C@H]1CCCCN1
Compound: (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chroman-6-ol
SMILES: C[C@H]1[C@@H]([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CCCC2)cc1)c1ccc(O)cc1
Compound: (+)-germacrene A
SMILES: CC(=C)[C@@H]1CC\C(C)=C\CC\C(C)=C\C1
Compound: crotonaldehyde
SMILES: [H]C(=O)\C=C\C
Compound: carbonate
SMILES: [O-]C([O-])=O
Compound: 3-thiaoctanoyl-CoA
SMILES: CCCCCSCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (S)-1-(2,5-xylyloxy)-3-morpholinopropan-2-ol
SMILES: Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1
Compound: chromopyrrolic acid
SMILES: N1C(=C(C(=C1C(=O)O)C=2C3=CC=CC=C3NC2)C=4C5=CC=CC=C5NC4)C(O)=O
Compound: S-oxy-L-cysteine
SMILES: [H]S(=O)C[C@H](N)C(O)=O
Compound: 24(S),25-epoxycholesterol
SMILES: C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: CCT-018159
SMILES: CCc1cc(-c2[nH]nc(C)c2-c2ccc3OCCOc3c2)c(O)cc1O
Compound: D-glucopyranose
SMILES: OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: cyclohexane-1,2-dione
SMILES: O=C1CCCCC1=O
Compound: crystal violet
SMILES: [Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)N(C)C
Compound: N-carboxy-L-methionine
SMILES: CSCC[C@H](NC(O)=O)C(O)=O
Compound: D-glucopyranose 6-phosphate
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: S-hydroxy-L-cysteine
SMILES: N[C@@H](CSO)C(O)=O
Compound: L-cysteine-S-dioxide
SMILES: [H]S(=O)(=O)C[C@H](N)C(O)=O
Compound: alpha-cellotriose
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 2-hydroxy-5-nitrophenyl hydrogen sulfate
SMILES: C1(=CC=C(C=C1OS(O)(=O)=O)[N+]([O-])=O)O
Compound: beta-D-glucosyl-(1->4)-beta-D-mannose
SMILES: OC[C@H]1O[C@@H](O[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
Compound: beta-cellotriose
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Compound: D-glucosylsphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: tamoxifen
SMILES: CC\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1
Compound: CGP-3466
SMILES: CN(CC#C)CC1=Cc2ccccc2Oc2ccccc12
Compound: (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclopropylmethanediamine)
SMILES: N[C@@H](NC1CC1)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)[C@H](N)NC1CC1
Compound: (5-pyridin-3-ylfuran-2-yl)methanamine
SMILES: C1=CC=NC=C1C2=CC=C(O2)CN
Compound: 4,4'-dipyridyl disulfide
SMILES: S(Sc1ccncc1)c1ccncc1
Compound: (4S,5S)-1,2-dithiane-4,5-diol
SMILES: S1SC[C@H]([C@@H](C1)O)O
Compound: ddTTP
SMILES: Cc1cn([C@H]2CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O
Compound: 1,2-dioctadecanoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC
Compound: sebacic acid
SMILES: OC(=O)CCCCCCCCC(O)=O
Compound: dequalinium
SMILES: Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc12
Compound: dexamethasone
SMILES: C1=CC(C=C2[C@]1([C@@]3([C@@](CC2)([C@]4([C@](C[C@@H]3O)([C@]([C@@H](C4)C)(C(CO)=O)O)C)[H])[H])F)C)=O
Compound: D-glycero-D-manno-heptose 1,7-bisphosphate
SMILES: [H][C@@]1(OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O
Compound: 2,3-difluorobenzyl alcohol
SMILES: C1(=C(C(=CC=C1)F)F)CO
Compound: (2S)-7-hydroxyflavanone
SMILES: Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccccc1
Compound: 4-deoxy-Delta(4)-beta-D-GlcpA
SMILES: O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O
Compound: decylamine-N,N-dimethyl-N-oxide
SMILES: C([N+](C)([O-])C)CCCCCCCCC
Compound: D-gulopyranose
SMILES: OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O
Compound: 4-phospho-L-threonic acid
SMILES: O[C@@H](COP(O)(O)=O)[C@@H](O)C(O)=O
Compound: 1-O-demethyl-6-deoxydoxorubicin
SMILES: C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(=O)CO
Compound: 1H-indene
SMILES: C1C=Cc2ccccc12
Compound: diethylstilbestrol
SMILES: CC\C(c1ccc(O)cc1)=C(\CC)c1ccc(O)cc1
Compound: 3,4-dihydro-5-methylisoquinolinone
SMILES: Cc1cccc2C(=O)NCCc12
Compound: decamethonium
SMILES: C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Compound: (3,4-dihydroxyphenyl)acetic acid
SMILES: OC(=O)Cc1ccc(O)c(O)c1
Compound: 9-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)guanine
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@@H](O)[C@H](COP(O)(O)=O)O1
Compound: eflornithine
SMILES: NCCCC(N)(C(F)F)C(O)=O
Compound: diethyl phosphonate
SMILES: CCOP(=O)OCC
Compound: (-)-taxifolin
SMILES: O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1
Compound: (2S)-4'-hydroxyflavanone
SMILES: Oc1ccc(cc1)[C@@H]1CC(=O)c2ccccc2O1
Compound: diphenylacetic acid
SMILES: OC(=O)C(c1ccccc1)c1ccccc1
Compound: H3[(2R)-HP-DO3A]
SMILES: C[C@@H](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O
Compound: daunorubicin
SMILES: 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
Compound: dideuterium oxide
SMILES: [2H]O[2H]
Compound: 4'-epidoxorubicinium
SMILES: 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
Compound: 3,4-dihydrozebularine
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CCNC1=O
Compound: (+)-pronuciferine
SMILES: [H][C@]12CC3(C=CC(=O)C=C3)c3c(OC)c(OC)cc(CCN1C)c23
Compound: 5-chlorosalicylic acid
SMILES: OC(=O)c1cc(Cl)ccc1O
Compound: 2,4-dinitrophenol
SMILES: Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
Compound: duroquinone
SMILES: CC1=C(C)C(=O)C(C)=C(C)C1=O
Compound: N(6)-dansyl-L-lysine
SMILES: N(CCCC[C@@H](C(O)=O)N)S(C1=CC=CC2=C1C=CC=C2N(C)C)(=O)=O
Compound: 12-aminododecanoic acid
SMILES: C(CCCCCCCCCCC(=O)O)N
Compound: 1,2-di-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: (S)-2-(4-nitrobenzyl)-DOTA
SMILES: OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc1ccc(cc1)[N+]([O-])=O)CC(O)=O
Compound: 4'-deoxy-4'-iododoxorubicinium
SMILES: 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
Compound: naphthalene-1,6-diol
SMILES: Oc1ccc2c(O)cccc2c1
Compound: nemorubicin
SMILES: CO[C@@H]1CN(CCO1)[C@H]1C[C@@H](O[C@@H](C)[C@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(OC)c4C(=O)c3c(O)c12)C(=O)CO
Compound: 2,4-dioxopentanedioic acid
SMILES: OC(=O)C(=O)CC(=O)C(O)=O
Compound: idarubicin
SMILES: C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4ccccc4C(=O)c3c(O)c12)C(C)=O
Compound: D-mannopyranose
SMILES: OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one
SMILES: OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Compound: (7R,8S)-7,8-diaminononanoic acid
SMILES: C[C@H](N)[C@H](N)CCCCCC(O)=O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc
SMILES: 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]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: L-threitol
SMILES: OC[C@H](O)[C@@H](O)CO
Compound: 2,4-dihydroxybenzoic acid
SMILES: OC(=O)C1=C(O)C=C(O)C=C1
Compound: digoxigenin
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2
Compound: D-norleucine
SMILES: CCCC[C@@H](N)C(O)=O
Compound: L-1,4-dithiothreitol
SMILES: O[C@@H](CS)[C@@H](O)CS
Compound: (R)-lactic acid
SMILES: C[C@@H](O)C(O)=O
Compound: 1-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)thymine
SMILES: Cc1cn([C@@H]2C[C@@H](O)[C@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
Compound: 3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate
SMILES: O[C@H](COP(O)(O)=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O
Compound: dipyrromethane cofactor
SMILES: Cc1[nH]c(Cc2[nH]cc(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O
Compound: (S)-2-{4-[2-(2-hydroxyethylthio)acetamido]benzyl}-DOTA
SMILES: OCCSCC(=O)Nc1ccc(C[C@H]2CN(CCN(CCN(CCN2CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)cc1
Compound: Ac-(D)Phe-Pro-boroArg-OH
SMILES: N([C@@H](CCCNC(N)=N)B(O)O)C(=O)[C@@H]1CCCN1C([C@@H](CC2=CC=CC=C2)NC(C)=O)=O
Compound: (4R,5R)-1,2-dithiane-4,5-diol
SMILES: S1SC[C@@H]([C@H](C1)O)O
Compound: 17-epiestriol
SMILES: C12=CC=C(C=C1CC[C@@]3([C@@]2(CC[C@]4([C@]3(C[C@H]([C@H]4O)O)[H])C)[H])[H])O
Compound: dithionite(2-)
SMILES: [O-]S(=O)S([O-])=O
Compound: D-1,4-dithiothreitol
SMILES: O[C@H](CS)[C@H](O)CS
Compound: abacavir
SMILES: C=12N(C=NC1C(NC3CC3)=NC(=N2)N)[C@H]4C=C[C@H](C4)CO
Compound: 3H-imidazo[2,1-i]purine
SMILES: c1cn2cnc3[nH]cnc3c2n1
Compound: O-methylsalicylic acid
SMILES: COc1ccccc1C(O)=O
Compound: (-)-carbovir
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](CO)C=C1
Compound: EDTA(4-)
SMILES: [O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O
Compound: (S)-lactic acid
SMILES: C[C@H](O)C(O)=O
Compound: daidzein 7-O-beta-D-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: D-Ornithine hydrochloride
SMILES: Cl.NCCC[C@@H](N)C(O)=O
Compound: digitoxigenin
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2
Compound: D-pantetheine 4'-phosphate
SMILES: CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
Compound: emodin
SMILES: Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1
Compound: (3S)-3-[(2S)-2-amino-3-hydroxybutyl]pyrrolidin-2-one
SMILES: CC(O)[C@@H](N)C[C@@H]1CCNC1=O
Compound: D-Phe-Pro-Arg-CH2Cl
SMILES: N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)CCl
Compound: ({[(1R,2R)-2-(uracil-1-yl)cyclopentyl]oxy}methyl)phosphonic acid
SMILES: [C@H]1(N2C(NC(=O)C=C2)=O)[C@@H](CCC1)OCP(=O)(O)O
Compound: (-)-epigallocatechin
SMILES: O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1
Compound: 1,2-dimethoxyethane
SMILES: COCCOC
Compound: epoxomicin
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
Compound: (4R,5S)-dethiobiotin
SMILES: C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O
Compound: HEPPS
SMILES: OCCN1CCN(CCCS(O)(=O)=O)CC1
Compound: equilin
SMILES: [H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])C1=CCc1cc(O)ccc21
Compound: 17beta-estradiol 6-O-(carboxymethyl)oxime
SMILES: [H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C\C(=N/OCC(O)=O)c1cc(O)ccc21
Compound: beta-D-fructopyranose 1-phosphate
SMILES: O[C@@H]1CO[C@](O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O
Compound: 2,2,2-trifluoroethanol
SMILES: OCC(F)(F)F
Compound: 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
SMILES: C1N(CCS(=O)(=O)O)CCN(CCO)C1
Compound: D-ribose 1-diphosphate
SMILES: OC[C@H]1OC(OP(O)(=O)OP(O)(O)=O)[C@H](O)[C@@H]1O
Compound: erythromycin A
SMILES: 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]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
Compound: CAN-508
SMILES: NC1=C(N=NC2=CC=C(O)C=C2)C(N)=NN1
Compound: (6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene
SMILES: C\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: (R,R)-5,11-diethyl-5,6,11,12-tetrahydro-2,8-chrysenediol
SMILES: CC[C@@H]1CC2=C(C=CC(O)=C2)C2=C1C1=C(C[C@H]2CC)C=C(O)C=C1
Compound: ethyl dihydrogen phosphate
SMILES: CCOP(O)(O)=O
Compound: tricosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate
SMILES: FC(F)(F)c1nnc(SC(=O)c2ccc(o2)C#Cc2ccccc2)[nH]1
Compound: formanilide
SMILES: O=CNc1ccccc1
Compound: 2,6-difluorobenzenesulfonamide
SMILES: NS(=O)(=O)c1c(F)cccc1F
Compound: 4-[N'-(2-hydroxyethyl)thioureido]-L-benzyl EDTA
SMILES: OCCNC(=S)Nc1ccc(C[C@@H](CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1
Compound: 2-methoxy-4-vinylphenol
SMILES: COc1cc(C=C)ccc1O
Compound: (S)-flurbiprofen
SMILES: C[C@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Compound: formycin A
SMILES: Nc1ncnc2c(n[nH]c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: ethanesulfonic acid
SMILES: CCS(O)(=O)=O
Compound: forskolin
SMILES: [H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C
Compound: ethidium
SMILES: CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12
Compound: 2,2-difluoro-N-(2-phenylethyl)acetamide
SMILES: FC(F)C(=O)NCCc1ccccc1
Compound: D-tagatopyranose
SMILES: OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O
Compound: flavone
SMILES: O=c1cc(oc2ccccc12)-c1ccccc1
Compound: fluorescin
SMILES: OC(=O)c1ccccc1C1c2ccc(O)cc2Oc2cc(O)ccc12
Compound: 6-methylformycin A
SMILES: Cn1cnc2c(nnc2c1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: D-tagatofuranose 1,6-bisphosphate
SMILES: O[C@@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O
Compound: pentadecanoic acid
SMILES: CCCCCCCCCCCCCCC(O)=O
Compound: D-tagatofuranose 6-phosphate
SMILES: OCC1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O
Compound: alpha-D-GalNpAc-(1->3)-beta-D-GalpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
Compound: 4-fluorophenol
SMILES: C=1C=C(C=CC1O)F
Compound: epitestosterone
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O
Compound: (R)-3-hydroxytetradecanoic acid
SMILES: CCCCCCCCCCC[C@@H](O)CC(O)=O
Compound: alpha-L-fucose
SMILES: C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 3-(5-fluorouracil-1-yl)-L-alanine
SMILES: N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(O)=O
Compound: alpha-D-fucose
SMILES: C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 3,5-difluorobenzenesulfonamide
SMILES: NS(=O)(=O)c1cc(F)cc(F)c1
Compound: fisetin
SMILES: Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Compound: N(7)-methylformycin A
SMILES: CNc1ncnc2c(n[nH]c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: 4-(trifluoromethyl)phenol
SMILES: Oc1ccc(cc1)C(F)(F)F
Compound: 4-hydroxyphenyl retinamide
SMILES: CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(=O)Nc1ccc(O)cc1
Compound: beta-L-fucose
SMILES: C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: D-Urobilin
SMILES: CCC1=C(C)C(=O)NC1Cc1[nH]c(\C=C2\N=C(CC3NC(=O)C(C=C)=C3C)C(C)=C\2CCC(O)=O)c(CCC(O)=O)c1C
Compound: propiophenone
SMILES: CCC(=O)c1ccccc1
Compound: D-Urobilinogen
SMILES: CCC1=C(C)C(=O)NC1Cc1[nH]c(Cc2[nH]c(CC3NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C
Compound: L-fucitol
SMILES: C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
Compound: 3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazol-2-one
SMILES: [O-][N+](=O)c1ccc(\C=N\n2ccoc2=O)o1
Compound: alpha-D-quinovopyranose
SMILES: C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: glycyl-AMP zwitterion
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)C[NH3+])[C@@H](O)[C@H]1O
Compound: propylbenzene
SMILES: CCCc1ccccc1
Compound: flufenamic acid
SMILES: OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Compound: gamma-butyrolactone
SMILES: O=C1CCCO1
Compound: flaviolin
SMILES: Oc1cc(O)c2C(=O)C=C(O)C(=O)c2c1
Compound: formycin B
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1n[nH]c2c1[nH]cnc2=O
Compound: GDP-beta-L-galactose
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Compound: 4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile
SMILES: O[C@H](Cc1ccc(F)cc1)[C@H](c1ccc(cc1)C#N)n1cncn1
Compound: (2R)-2-hydroxypropylammonium
SMILES: C[C@@H](O)C[NH3+]
Compound: (2-cis,6-cis)-farnesol
SMILES: CC(C)=CCC\C(C)=C/CC\C(C)=C/CO
Compound: 3-aminobenzoic acid
SMILES: Nc1cccc(c1)C(O)=O
Compound: (2R,3R,4S,5R)-2-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)-5-methylpyrrolidine-3,4-diol
SMILES: C[C@H]1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O
Compound: (2R,3R,4S)-2-({[(1S)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol
SMILES: OC[C@@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1
Compound: fluoridophosphate
SMILES: [O-]P([O-])(F)=O
Compound: 2-deoxy-2-fluoro-beta-L-fucose
SMILES: C[C@@H]1O[C@H](O)[C@@H](F)[C@H](O)[C@@H]1O
Compound: 6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-isopropyluracil
SMILES: CCOCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O
Compound: alpha-D-glucuronic acid
SMILES: O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: benzylpenicilloyl-benzylamine
SMILES: [H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1
Compound: (R)-amphetamine
SMILES: C[C@@H](N)Cc1ccccc1
Compound: 3-methyl-3H-imidazo[4,5-f]quinolin-2-amine
SMILES: Cn1c(N)nc2c1ccc1ncccc21
Compound: beta-garosamine
SMILES: CN[C@@H]1[C@@H](O)[C@@H](O)OC[C@]1(C)O
Compound: aldehydo-D-glucose
SMILES: [H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Compound: geneticin
SMILES: CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](C(C)O)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O
Compound: 2'-deoxyguanosine 5'-[beta,gamma-methylene]triphosphate
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)O1
Compound: L-idopyranose 6-monomycolate
SMILES: 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
Compound: (2R,3R,4S)-2-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol
SMILES: OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1
Compound: (R)-gabaculine
SMILES: C1=C(C[C@H](C=C1)N)C(O)=O
Compound: gabapentin
SMILES: NCC1(CCCCC1)CC(O)=O
Compound: N-sulfo-alpha-D-glucosamine
SMILES: OC[C@H]1O[C@H](O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O
Compound: (2R,4S)-2,4-diaminopentanoic acid
SMILES: C[C@H](N)C[C@@H](N)C(O)=O
Compound: 5-dehydro-4-deoxy-D-glucarate(2-)
SMILES: O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O
Compound: 3'-amino-3'-deoxy-N(6),N(6)-dimethyladenosine
SMILES: CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O
Compound: D1927
SMILES: CNC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCN1C(=O)CCC1=O)C(C)(C)C
Compound: DCI
SMILES: CC(C)NC[C@H](O)c1ccc(Cl)c(Cl)c1
Compound: 4,4'-diisothiocyano-trans-stilbene-2,2'-disulfonic acid
SMILES: OS(=O)(=O)c1cc(ccc1\C=C\c1ccc(cc1S(O)(=O)=O)N=C=S)N=C=S
Compound: N-acetyl-D-glucosamino-1,5-lactone
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O
Compound: 2,5-bis(hydroxymethyl)-3,4-dihydroxypyrrolidine
SMILES: OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
Compound: 1-(2-{4-[(4-carboxybutanoyl)amino]phenyl}ethyl)-1-methylpiperidinium
SMILES: C[N+]1(CCCCC1)CCc1ccc(NC(=O)CCCC(O)=O)cc1
Compound: alpha-D-glucopyranosyl-(1->3)-alpha-D-fructofuranosyl alpha-D-galactopyranoside
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@]2(CO)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
Compound: 1-thio-beta-D-glucopyranose
SMILES: OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 1,1-dimethyl-4-phenylpiperazinium iodide
SMILES: [I-].C[N+]1(C)CCN(CC1)c1ccccc1
Compound: alpha-L-galactose
SMILES: OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: HP_dp02_0008(3-)
SMILES: O1[C@H]([C@@H]([C@H](C=C1C(=O)[O-])O)OS([O-])(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O)NS([O-])(=O)=O)O
Compound: cyclohexylammonium
SMILES: [NH3+]C1CCCCC1
Compound: (2S,5S)-5-amino-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indole-2-carboxylic acid
SMILES: N[C@H]1CCC2=CC=CC3=C2N([C@@H](C3)C(O)=O)C1=O
Compound: galanthamine
SMILES: [H][C@]12C[C@@H](O)C=C[C@]11CCN(C)Cc3ccc(OC)c(O2)c13
Compound: glycoluril
SMILES: O=C1NC2NC(=O)NC2N1
Compound: methyl 4-aminobutanoate
SMILES: COC(=O)CCCN
Compound: beta-D-glucosyl-(1<->1')-N-octadecanoylsphinganine
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: L-glycero-alpha-D-manno-heptopyranose
SMILES: [H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO
Compound: 25-hydroxycholesterol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O
Compound: 7beta-hydroxycholesterol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
Compound: (+)-Prosopinine
SMILES: CCC(=O)CCCCCCCCC[C@@H]1CC[C@H](O)[C@@H](CO)N1
Compound: guanosine 5'-[gamma-thio]triphosphate
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O
Compound: heptan-1-ol
SMILES: C(CCCCCC)O
Compound: 5-(2-amino-5,6-dimethyl-1H-benzimidazol-1-yl)pentanoic acid
SMILES: Cc1cc2nc(N)n(CCCCC(O)=O)c2cc1C
Compound: phenyl [1-(N-succinylamino)pentyl]phosphonate
SMILES: CCCC[C@H](NC(=O)CCC(O)=O)[P@](O)(=O)Oc1ccccc1
Compound: destosyl pyrazolate
SMILES: C=1(C(=NN(C1O)C)C)C(C2=CC=C(C=C2Cl)Cl)=O
Compound: L-erythro-7,8-dihydrobiopterin
SMILES: C[C@H](O)[C@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O
Compound: DU 122290
SMILES: CCN1CCCC1c1ccc([nH]1)-c1cc(ccc1OC)S(=O)(=O)CC
Compound: 7,8-didemethyl-8-hydroxy-5-deazariboflavin
SMILES: OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O
Compound: (R)-hydratropic acid
SMILES: C[C@@H](C(O)=O)c1ccccc1
Compound: Sitafloxacin
SMILES: N[C@@H]1CN(CC11CC1)c1c(F)cc2c(c1Cl)n(cc(C(O)=O)c2=O)[C@@H]1C[C@@H]1F
Compound: hadacidin
SMILES: ON(CC(O)=O)C=O
Compound: hexadecane-1-sulfonic acid
SMILES: CCCCCCCCCCCCCCCCS(O)(=O)=O
Compound: dacarbazine
SMILES: C=1NC(=C(N1)C(=O)N)N=NN(C)C
Compound: heparin disaccharide I-S(4-)
SMILES: O(S([O-])(=O)=O)[C@H]1[C@@H](OC(=C[C@@H]1O)C(=O)[O-])O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS([O-])(=O)=O)O)NS([O-])(=O)=O)O
Compound: S-nitrosoglutathione(2-)
SMILES: N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC([O-])=O)C([O-])=O
Compound: 1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine
SMILES: Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O
Compound: (S)-3-phenyllactic acid
SMILES: O[C@@H](Cc1ccccc1)C(O)=O
Compound: (3S)-3-hydroxy-3-methylglutaryl-CoA(5-)
SMILES: C[C@](O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: hexane-1,6-diol
SMILES: OCCCCCCO
Compound: Dalbergin
SMILES: COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O
Compound: 8-benzyl-7-hydroxy-4,10-dioxo-1-phenyl-6-oxa-3,9-diaza-7-phosphatetradecan-14-oic acid 7-oxide
SMILES: OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc1ccccc1
Compound: N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine
SMILES: N[C@@H](CCCNC(=N)NO)C(O)=O
Compound: N-hydroxyguanidine
SMILES: NC(=N)NO
Compound: dalfopristin
SMILES: [H][C@]12[C@@H](CCN1C(=O)C1=COC(CC(=O)C[C@H](O)\C=C(/C)\C=C\CNC(=O)\C=C\[C@@H](C)[C@H](OC2=O)C(C)C)=N1)S(=O)(=O)CCN(CC)CC
Compound: (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]-(S)-alanine benzyl ester
SMILES: C[C@H](NC(=O)[C@@H]1CC(C(CSC(C)=O)N1O)c1ccc2OCOc2c1)C(=O)OCc1ccccc1
Compound: Dalpanin
SMILES: CC(C)(O)C1Cc2cc(C3COc4c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)cc(O)c4C3=O)c(O)cc2O1
Compound: L-homophenylalanine
SMILES: N[C@@H](CCc1ccccc1)C(O)=O
Compound: alpha-L-gulose
SMILES: OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: Damascenine
SMILES: CNc1c(OC)cccc1C(=O)OC
Compound: Daminozide
SMILES: CN(C)NC(=O)CCC(O)=O
Compound: (6R)-L-erythro-6,7-dihydrobiopterin
SMILES: C1=2C(=N[C@H](CN1)[C@H]([C@H](C)O)O)C(N=C(N2)N)=O
Compound: (+)-6a-hydroxymaackiain
SMILES: [H][C@]12Oc3cc4OCOc4cc3[C@@]1(O)COc1cc(O)ccc21
Compound: Dammarenediol-I
SMILES: CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C
Compound: 2,2'-dithiodiethanol
SMILES: OCCSSCCO
Compound: Damsin
SMILES: C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]2(C)[C@H]1CCC2=O
Compound: danazol
SMILES: [H][C@@]12CCC3=Cc4oncc4C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#C
Compound: danielone
SMILES: COc1cc(cc(OC)c1O)C(=O)CO
Compound: dantrolene
SMILES: C1(NC(=O)CN1N=C(C=2OC(C=3C=CC([N+]([O-])=O)=CC3)=CC2)[H])=O
Compound: 5-methyl-5-(4-phenoxyphenyl)barbituric acid
SMILES: CC1(C(=O)NC(=O)NC1=O)c1ccc(Oc2ccccc2)cc1
Compound: dantrolene sodium (anhydrous)
SMILES: [Na+].[O-][N+](=O)c1ccc(cc1)-c1ccc(C=NN2CC(=O)[N-]C2=O)o1
Compound: RO0480500-002
SMILES: COC1=CC=C(O)C(C(=O)C2=CC=C(C=C2)C(=O)O[C@@H]2CCCNC[C@H]2NC(=O)C2=CC=NC=C2)=C1F
Compound: 5-hydroxy-D-tryptophan
SMILES: N[C@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O
Compound: Daphnandrine
SMILES: COc1ccc2C[C@H]3NCCc4cc(OC)c(Oc5c(O)c(OC)cc6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c56)cc34
Compound: 9a-(2-hydroxyethyl)dihydrothiochrome diphosphate
SMILES: N12[C@](NC3=C(C1)C=NC(=N3)C)(SC(=C2C)CCOP(OP(O)(=O)O)(=O)O)[C@H](C)O
Compound: (R)-3-hydroxylauric acid
SMILES: CCCCCCCCC[C@@H](O)CC(O)=O
Compound: Daphneticin
SMILES: COc1cc(cc(OC)c1O)[C@H]1Oc2ccc3ccc(=O)oc3c2O[C@@H]1CO
Compound: (2R,3R)-heptane-1,2,3-triol
SMILES: CCCC[C@@H](O)[C@H](O)CO
Compound: daphnetoxin
SMILES: [H][C@@]12[C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@]11O[C@@]3(O[C@H]2[C@](C[C@H]1C)(O3)C(C)=C)c1ccccc1
Compound: (2E,4R)-4-hydroxynon-2-enal
SMILES: [H]C(=O)\C=C\[C@H](O)CCCCC
Compound: Daphnoline
SMILES: COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6NCCc7cc(OC)c(Oc(c1O)c23)cc67)ccc5O)cc4
Compound: daphnoretin
SMILES: COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O
Compound: dapsone
SMILES: Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1
Compound: 3-isobutyl-1-methyl-9H-xanthine
SMILES: CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Compound: Darlingine
SMILES: CN1C2CCC1c1c(C2)oc(C)c(C)c1=O
Compound: isobutylbenzene
SMILES: CC(C)Cc1ccccc1
Compound: 4,5-dehydro-D-glucuronic acid
SMILES: C1(=C([C@@H]([C@H](C(O1)O)O)O)O)C(O)=O
Compound: 5-iododeoxycytidine monophosphate
SMILES: Nc1nc(=O)n(cc1I)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1
Compound: Dasytrichone
SMILES: CC1=C(O)c2c(oc(cc2=O)-c2ccccc2)C(C)(C)C1=O
Compound: hexadecane-1-sulfonyl fluoride
SMILES: CCCCCCCCCCCCCCCCS(F)(=O)=O
Compound: (1S,2S,5S)-2-(4-glutaridylbenzyl)-5-phenylcyclohexan-1-ol
SMILES: O[C@H]1C[C@H](CC[C@@H]1c1ccc(cc1)C(=O)NCCCC(O)=O)c1ccccc1
Compound: Daucol
SMILES: CC(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@]3(C)CC[C@]12O3
Compound: L-erythro-isocitric acid
SMILES: O[C@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O
Compound: indoline
SMILES: C1Cc2ccccc2N1
Compound: 6-(3-hydroxypropyl)thymine
SMILES: Cc1c(CCCO)[nH]c(=O)[nH]c1=O
Compound: [3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]alanine
SMILES: C[C@H](NC(=O)[C@@H]1CC(C(CS)N1O)c1ccc2OCOc2c1)C(O)=O
Compound: 2,6-diamino-2,6-dideoxy-beta-L-idopyranose
SMILES: NC[C@@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O
Compound: dauricine
SMILES: COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc56)ccc4O)cc3)c2cc1OC
Compound: N-methyl-L-isoleucine
SMILES: CC[C@H](C)[C@H](NC)C(O)=O
Compound: indoxyl sulfate
SMILES: OS(=O)(=O)Oc1c[nH]c2ccccc12
Compound: immucillin H
SMILES: OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c1nc[nH]c2=O
Compound: 1-(5-isoquinolinesulfonyl)-2-methylpiperazine
SMILES: CC1CNCCN1S(=O)(=O)c1cccc2cnccc12
Compound: alpha-L-iduronic acid
SMILES: O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: para-isopropylaniline
SMILES: CC(C)c1ccc(N)cc1
Compound: 3,4-didehydro-N(4)-deethylbrinzolamide
SMILES: COCCCN1C=C(N)c2cc(sc2S1(=O)=O)S(N)(=O)=O
Compound: dexibuprofen
SMILES: CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O