MonarchInit/C3PO huggingface dataset:
Compound: alpha-L-Fucp-(1->6)-[alpha-D-Manp-(1->6)-[beta-D-Xylp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc
SMILES: C[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H](O)[C@H]1O
Compound: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: alpha-L-Fucp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->3)-{alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)}-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->3)-[alpha-D-Manp-(1->6)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[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]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: cobalt(2+) sulfate
SMILES: [Co++].[O-]S([O-])(=O)=O
Compound: chromium(III) sulfate
SMILES: [Cr+3].[Cr+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
Compound: beryllium sulfate
SMILES: [Be++].[O-]S([O-])(=O)=O
Compound: lithium sulfate
SMILES: [Li+].[Li+].[O-]S([O-])(=O)=O
Compound: zirconyl chloride
SMILES: Cl[Zr](Cl)=O
Compound: N-acetyl-D-galactosaminitol
SMILES: CC(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO
Compound: beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O
Compound: 2-O-(N-acetyl-alpha-D-galactosaminyl)-L-fucitol
SMILES: C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
Compound: 3-O-(N-acetyl-D-glucosaminyl)-N-acetyl-D-galactosaminitol
SMILES: CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO
Compound: N-acetyl-D-galactosaminyl-(1->4)-(N-acetyl-D-galactosaminyl)-(1->3)-N-acetyl-D-galactosaminitol
SMILES: CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO
Compound: all-cis-icosa-8,11,14-trienoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=O
Compound: all-cis-docosa-7,10,13,16-tetraenoic acid
SMILES: C(=C\C/C=C\C/C=C\CCCCCC(O)=O)\C/C=C\CCCCC
Compound: (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(O)=O
Compound: D-GalNAc-(1->3)-[D-GalNAc-(1->4)]-D-GalNAc-(1->3)-D-GalNAc-ol
SMILES: CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO
Compound: N-formyl-L-methionyl-L-leucyl-L-phenylalanine
SMILES: [H]C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc-(1->3)-D-GalNAc-ol
SMILES: C[C@@H]1OC(O[C@@H]2[C@@H](CO)OC(O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O
Compound: D-GalNAc-(1->4)-D-GlcNAc-(1->3)-[D-GalNAc-(1->4)-D-GlcNAc-(1->6)]-D-GalNAc-ol
SMILES: CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)COC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O
Compound: D-GalNAc-(1->4)-D-GlcNAc-(1->6)-[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc-(1->3)]-D-GalNAc-ol
SMILES: C[C@@H]1OC(O[C@@H]2[C@@H](NC(C)=O)C(O[C@H](CO)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)COC2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: Giganin
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@H](O)CC\C=C/CC[C@H](O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O
Compound: D-GalNAc-(1->4)-[L-Fuc-(1->3)]D-GlcNAc-(1->3)-[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc-(1->6)]-D-GalNAc-ol
SMILES: C[C@@H]1OC(O[C@@H]2[C@@H](NC(C)=O)C(OC[C@@H](O)[C@H](O)[C@H](OC3O[C@H](CO)[C@@H](OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](OC4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](CO)NC(C)=O)O[C@H](CO)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: D-GalNAc-(1->3)-D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc-(1->3)-[L-Fuc-(1->6)]-D-GalNAc-ol
SMILES: C[C@@H]1OC(OC[C@@H](O)[C@H](O)[C@H](OC2O[C@H](CO)[C@@H](OC3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](OC3O[C@H](CO)[C@H](O)[C@H](OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beryllium sulfate tetrahydrate
SMILES: [Be++].O.O.O.O.[O-]S([O-])(=O)=O
Compound: cobalt chloride hexahydrate
SMILES: O.O.O.O.O.O.[Cl-].[Cl-].[Co++]
Compound: nickel sulfate heptahydrate
SMILES: O.O.O.O.O.O.O.[Ni++].[O-]S([O-])(=O)=O
Compound: 2-methoxypropane
SMILES: COC(C)C
Compound: 2,4,5-trinitrobenzenesulfonic acid
SMILES: OS(=O)(=O)c1cc(c(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Compound: thyroxine sulfate
SMILES: NC(Cc1cc(I)c(Oc2cc(I)c(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O
Compound: erlotinib hydrochloride
SMILES: [H+].[Cl-].COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Compound: Gigantine
SMILES: COc1cc2[C@H](C)N(C)CCc2c(O)c1OC
Compound: N-(1-naphthyl)ethylenediamine
SMILES: NCCNc1cccc2ccccc12
Compound: Gingerenone A
SMILES: C=1(C=C(C(O)=CC1)OC)CCC(/C=C/CCC=2C=C(C(O)=CC2)OC)=O
Compound: alpha-tritiated thymidine
SMILES: [3H]Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Compound: ginkgetin
SMILES: COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(OC)c(c1)-c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1
Compound: (E,E)-2-methyl-6-oxohepta-2,4-dienol
SMILES: CC(=O)\C=C\C=C(/C)CO
Compound: Ginkgoic acid
SMILES: CCCCCC\C=C/CCCCCCCc1cccc(O)c1C(O)=O
Compound: nickel chloride hexahydrate
SMILES: O.O.O.O.O.O.[Cl-].[Cl-].[Ni++]
Compound: methyl 3-({2-[(2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]ethyl}sulfanyl)propanoate
SMILES: COC(=O)CCSCCO[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
Compound: alpha-L-Fucp-(1->4)-[alpha-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-alpha-D-Glcp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[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)[C@@H](O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[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: Ginkgolide A
SMILES: C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)C33C(O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O
Compound: 2-(chloromethyl)-4,5-dihydroimidazole
SMILES: ClCC1=NCCN1
Compound: 2-(chloromethyl)-4,5-dihydro-1H-imidazole hydrochloride
SMILES: Cl[H].ClCC1=NCCN1
Compound: 4,4'-azodibenzenearsonic acid
SMILES: O[As](O)(=O)c1ccc(cc1)\N=N\c1ccc(cc1)[As](O)(O)=O
Compound: toluene 2,4-diisocyanate
SMILES: Cc1ccc(cc1N=C=O)N=C=O
Compound: toluene 2,6-diisocyanate
SMILES: Cc1c(cccc1N=C=O)N=C=O
Compound: D-lysine hydrochloride
SMILES: Cl.NCCCC[C@@H](N)C(O)=O
Compound: ginkgolide B
SMILES: C123[C@]4([C@]5([C@@H](C(=O)O[C@]5([C@@H]1O)[H])C)O)O[C@H]6C2([C@](C(C)(C)C)(C[C@]3(OC4=O)[H])[H])[C@H](C(=O)O6)O
Compound: (R)-gatifloxacin
SMILES: COc1c(N2CCN[C@H](C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Compound: (S)-gatifloxacin
SMILES: COc1c(N2CCN[C@@H](C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Compound: Ginkgolide C
SMILES: C123C45[C@@H](OC([C@@H]4O)=O)O[C@]1([C@]6([C@@H](C(=O)O[C@]6([C@@H]2O)[H])C)O)C(=O)O[C@@]3([C@H](O)[C@]5(C(C)(C)C)[H])[H]
Compound: pyrimidine-2-thiol
SMILES: Sc1ncccn1
Compound: pyrimidin-2-ol
SMILES: Oc1ncccn1
Compound: hexamethylene diisocyanate
SMILES: O=C=NCCCCCCN=C=O
Compound: pholcodine
SMILES: [H][C@@]12Oc3c(OCCN4CCOCC4)ccc4C[C@H]5N(C)CC[C@@]1(c34)[C@@]5([H])C=C[C@@H]2O
Compound: Ginkgolide J
SMILES: C123[C@]4([C@]5([C@@H](C(=O)O[C@]5(C1)[H])C)O)O[C@H]6C2([C@](C(C)(C)C)([C@H]([C@]3(OC4=O)[H])O)[H])[C@H](C(=O)O6)O
Compound: 4-(ethoxymethylene)-2-(2-furyl)oxazol-5-one
SMILES: [H]C(OCC)=C1N=C(OC1=O)c1ccco1
Compound: cetyltrimethylammonium chloride
SMILES: [Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C
Compound: O-(N-acetyl-alpha-D-galactosaminyl)-L-serine
SMILES: 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
Compound: O-(N-acetyl-alpha-D-galactosaminyl)-L-threonine
SMILES: 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
Compound: O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-serine
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](OC[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-threonine
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](OC(C)[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: squaric acid dibutyl ester
SMILES: CCCCOc1c(OCCCC)c(=O)c1=O
Compound: 2,5-dimethyl-p-phenylenediamine
SMILES: Cc1cc(N)c(C)cc1N
Compound: 2-methyl-2-oxazoline
SMILES: CC1=NCCO1
Compound: Bismark brown Y
SMILES: Cl.Cl.Nc1ccc(N=Nc2cccc(c2)N=Nc2ccc(N)cc2N)c(N)c1
Compound: 4,4'-diaminoazobenzene
SMILES: Nc1ccc(cc1)\N=N\c1ccc(N)cc1
Compound: 4-(2-hydroxy-5-methylphenylazo)acetanilide
SMILES: CC(=O)Nc1ccc(cc1)\N=N\c1cc(C)ccc1O
Compound: 2-methyl-1,4-phenylenediamine
SMILES: Cc1cc(N)ccc1N
Compound: Girgensonine
SMILES: Oc1ccc(cc1)C(C#N)N1CCCCC1
Compound: methylisothiazolinone
SMILES: Cn1sccc1=O
Compound: chloromethylisothiazolinone
SMILES: Cn1sc(Cl)cc1=O
Compound: sodium aurothiosulfate
SMILES: [Na+].[Na+].[Na+].O=S1(=O)O[Au-3]2(OS(=O)(=O)S2)S1
Compound: aurothiosulfate(3-)
SMILES: O=S1(=O)O[Au-3]2(OS(=O)(=O)S2)S1
Compound: ethylenediamine dihydrochloride
SMILES: Cl[H].Cl[H].NCCN
Compound: agatharesinol
SMILES: OC[C@@H](O)[C@@H](\C=C\c1ccc(O)cc1)c1ccc(O)cc1
Compound: Gitogenin
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1
Compound: L-lysine hydrochloride
SMILES: Cl.NCCCC[C@H](N)C(O)=O
Compound: neomycin C
SMILES: 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]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](N)[C@@H](O)[C@@H]1O
Compound: neamine sulfate
SMILES: OS(O)(=O)=O.OS(O)(=O)=O.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
Compound: neomycin B sulfate
SMILES: OS(O)(=O)=O.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]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](N)[C@@H](O)[C@@H]1O
Compound: neomycin C sulfate
SMILES: OS(O)(=O)=O.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]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](N)[C@@H](O)[C@@H]1O
Compound: Gitonin
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1
Compound: phyllocladan-16alpha-ol
SMILES: [H][C@@]12CC[C@]34CC(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)[C@](C)(O)C4
Compound: sequirin C
SMILES: OC[C@@H](O)[C@@H](\C=C\c1ccc(O)cc1)c1ccc(O)c(O)c1
Compound: sugiresinol
SMILES: O[C@@H]1CO[C@H](C[C@H]1c1ccc(O)cc1)c1ccc(O)cc1
Compound: hydroxysugiresinol
SMILES: O[C@@H]1CO[C@H](C[C@H]1c1ccc(O)c(O)c1)c1ccc(O)cc1
Compound: dehydroglycine
SMILES: OC(=O)C=N
Compound: 3,5-dinitrosalicylic acid
SMILES: OC(=O)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
Compound: N-(2,4-dinitro-6-carboxy)phenyl-1.6-diaminohexane
SMILES: NCCCCCCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O
Compound: guaiacylglycerol-beta-guaiacyl ether
SMILES: COc1cc(ccc1O)C(O)C(CO)Oc1ccccc1OC
Compound: alpha-D-galactosyl-(1->3)-D-galactose
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: cefamandole(1-)
SMILES: [H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O
Compound: 4-(aminomethyl)octane-1,8-diamine
SMILES: NCCCCC(CN)CCCN
Compound: O-formylcefamandole
SMILES: [H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(O)=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1
Compound: cefoxitin(1-)
SMILES: [H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C([O-])=O
Compound: cefazolin(1-)
SMILES: [H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C([O-])=O
Compound: ceftriaxone(1-)
SMILES: [H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O
Compound: 4-chlorophenylhydrazine
SMILES: NNc1ccc(Cl)cc1
Compound: alexidine
SMILES: CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC
Compound: guaiacylglycerol
SMILES: COc1cc(ccc1O)C(O)C(O)CO
Compound: dehydroglycinate
SMILES: [O-]C(=O)C=N
Compound: cefadroxil monohydrate
SMILES: O.[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O
Compound: 3-bromo-L-tyrosine
SMILES: N[C@@H](Cc1ccc(O)c(Br)c1)C(O)=O
Compound: cefadroxil(1-)
SMILES: [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O
Compound: cefotaxime(1-)
SMILES: [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O
Compound: ceftazidime sodium
SMILES: [Na+].[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C([O-])=O)\c1csc(N)n1)C([O-])=O
Compound: ceftazidime(1-)
SMILES: [H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C([O-])=O)\c1csc(N)n1)C([O-])=O
Compound: 3-chloro-L-tyrosine
SMILES: N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O
Compound: N-acetyldichloro-L-tyrosine
SMILES: CC(=O)N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O
Compound: glabranin
SMILES: CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccccc1
Compound: 3,5-dichloro-4-hydroxybenzoic acid
SMILES: OC(=O)c1cc(Cl)c(O)c(Cl)c1
Compound: 3,5-dichloro-4-hydroxybenzoate
SMILES: Oc1c(Cl)cc(cc1Cl)C([O-])=O
Compound: beta-(1->4)-galactotetraose
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]4[C@@H](CO)O[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](O)[C@H]1O
Compound: methyl beta-D-glucuronoside
SMILES: CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: glabridin
SMILES: CC1(C)Oc2ccc3C[C@@H](COc3c2C=C1)c1ccc(O)cc1O
Compound: beta-D-GlcpA-(1->3)-alpha-D-GalpA-(1->2)-L-Rhap
SMILES: C[C@@H]1OC(O)[C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O
Compound: amidotrizoic acid
SMILES: CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I
Compound: sodium amidotrizoate
SMILES: [Na+].CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I
Compound: 2,5-diiodo-L-histidine
SMILES: N[C@@H](Cc1nc(I)[nH]c1I)C(O)=O
Compound: 5-iodo-L-histidine
SMILES: N[C@@H](Cc1nc[nH]c1I)C(O)=O
Compound: disodium L-tyrosinate
SMILES: [Na+].[Na+].N[C@@H](Cc1ccc([O-])cc1)C([O-])=O
Compound: tyrosine-4-azobenzenearsonate
SMILES: N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(O)=O
Compound: N-(2,4-dinitrophenyl)aminohexanoic acid
SMILES: OC(=O)CCCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
Compound: Glaucarubin
SMILES: CC[C@](C)(O)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@@]22[C@H]3[C@@]3(C)[C@H](O)[C@@H](O)C=C(C)[C@@H]3C[C@H]2OC1=O
Compound: quinoline yellow
SMILES: O=C1C(C(=O)c2ccccc12)c1ccc2ccccc2n1
Compound: glaucarubinone
SMILES: [H][C@]12[C@@]3(O)OC[C@@]11[C@@]([H])(C[C@@]4([H])C(C)=CC(=O)[C@@H](O)[C@]24C)OC(=O)[C@H](OC(=O)[C@@](C)(O)CC)[C@@]1([H])[C@@H](C)[C@H]3O
Compound: hexa-L-lysine monohydrobromide
SMILES: [H+].[Br-].NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O
Compound: Glaucarubolone
SMILES: C[C@H]1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@H]14
Compound: oleylanilide
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)Nc1ccccc1
Compound: linoleylanilide
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)Nc1ccccc1
Compound: procion red MX-5B
SMILES: [Na+].[Na+].Oc1c(\N=N\c2ccccc2)c(cc2cc(cc(Nc3nc(Cl)nc(Cl)n3)c12)S([O-])(=O)=O)S([O-])(=O)=O
Compound: sulfamethoxydiazine
SMILES: COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1
Compound: 2-[(2-{[2-({2,4-dinitro-5-[2,2,6,6-tetramethyl-1-(ylooxy)piperidin-4-ylamino]phenyl}amino)ethyl]amino}-2-oxoethoxy)acetamido]ethyl 1,2-dipalmitoylglycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNC(=O)COCC(=O)NCCNc1cc(NC2CC(C)(C)N([O])C(C)(C)C2)c(cc1[N+]([O-])=O)[N+]([O-])=O)OC(=O)CCCCCCCCCCCCCCC
Compound: divinyl sulfone
SMILES: C=CS(=O)(=O)C=C
Compound: (S)-glaucine
SMILES: C12=C3[C@](CC4=C1C=C(OC)C(=C4)OC)(N(CCC3=CC(=C2OC)OC)C)[H]
Compound: remazole orange-3R
SMILES: [Na+].[Na+].CC(=O)Nc1ccc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O
Compound: remazole black-GR
SMILES: [Na+].[Na+].[Na+].[Na+].Nc1c(\N=N\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O
Compound: 4-tolyl isocyanate
SMILES: Cc1ccc(cc1)N=C=O
Compound: remazole orange-3R(2-)
SMILES: CC(=O)Nc1ccc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O
Compound: remazole black-GR (4-)
SMILES: Nc1c(\N=N\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O
Compound: Glaucolide A
SMILES: CC(=O)OCC1=C2[C@H](OC1=O)[C@H]1O[C@]1(C)CCC(=O)[C@@](C)(C[C@@H]2OC(=O)C(C)=C)OC(C)=O
Compound: N-acetyltyrosine-4-azobenzenearsonic acid
SMILES: CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(O)=O
Compound: 2-(p-nitrophenyl)-4-ethoxymethyleneoxazol-5-one
SMILES: [H]C(OCC)=C1N=C(OC1=O)c1ccc(cc1)[N+]([O-])=O
Compound: 6-azauracil
SMILES: O=c1cn[nH]c(=O)[nH]1
Compound: 3-[(4-arsonophenyl)diazenyl]-AcTyrGlyGly
SMILES: CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(O)=O
Compound: 3-[(4-arsonophenyl)diazenyl]-AcTyrGlyGlyNHNHBoc
SMILES: CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(=O)NNC(=O)OC(C)(C)C
Compound: gemifloxacin mesylate
SMILES: CS(O)(=O)=O.CO\N=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1
Compound: Glaucolide B
SMILES: CC(=O)OCC1=C2[C@H](OC1=O)[C@H]1O[C@]1(C)CCC(=O)[C@@](C)(C[C@@H]2OC(C)=O)OC(C)=O
Compound: vinorelbine D-tartrate
SMILES: O[C@@H]([C@H](O)C(O)=O)C(O)=O.O[C@@H]([C@H](O)C(O)=O)C(O)=O.[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC
Compound: linolenic acid anilide
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)Nc1ccccc1
Compound: L-aspartic acid 4-semialdehyde zwitterion
SMILES: [H]C(=O)C[C@H]([NH3+])C([O-])=O
Compound: 1-oleyl-2-linoleyl-PAP
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(Nc1ccccc1)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: triolein
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-oleoyl-2-linolenoyl-PAP
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CNc1ccccc1)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
Compound: 1-linolenyl-2-linoleyl-PAP
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(CNc1ccccc1)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
Compound: ziprasidone mesylate trihydrate
SMILES: O.O.O.CS(O)(=O)=O.Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12
Compound: PAP
SMILES: OCC(O)CNc1ccccc1
Compound: trielaidin
SMILES: CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCC\C=C\CCCCCCCC
Compound: Glaziovine
SMILES: COc1cc2CCN(C)[C@@H]3CC4(C=CC(=O)C=C4)c(c23)c1O
Compound: eszopiclone
SMILES: CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)c2nccnc12)c1ccc(Cl)cn1
Compound: (5R)-zopiclone
SMILES: CN1CCN(CC1)C(=O)O[C@H]1N(C(=O)c2nccnc12)c1ccc(Cl)cn1
Compound: 3-methylthiofentanyl
SMILES: CCC(=O)N(C1CCN(CCc2cccs2)CC1C)c1ccccc1
Compound: (3R)-methylthiofentanyl
SMILES: CCC(=O)N(C1CCN(CCc2cccs2)C[C@H]1C)c1ccccc1
Compound: (3S)-methylthiofentanyl
SMILES: CCC(=O)N(C1CCN(CCc2cccs2)C[C@@H]1C)c1ccccc1
Compound: acenocoumarol
SMILES: CC(=O)CC(c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O
Compound: chloramine T
SMILES: [Na+].Cc1ccc(cc1)S(=O)(=O)[N-]Cl
Compound: (R)-acenocoumarol
SMILES: CC(=O)C[C@H](c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O
Compound: (S)-acenocoumarol
SMILES: CC(=O)C[C@@H](c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O
Compound: aceprometazine
SMILES: CC(CN1c2ccccc2Sc2ccc(cc12)C(C)=O)N(C)C
Compound: (R)-aceprometazine
SMILES: C[C@H](CN1c2ccccc2Sc2ccc(cc12)C(C)=O)N(C)C
Compound: (S)-aceprometazine
SMILES: C[C@@H](CN1c2ccccc2Sc2ccc(cc12)C(C)=O)N(C)C
Compound: 3'''-O-acetyldigitoxin
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](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
Compound: tergitol NP-9
SMILES: CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
Compound: alclometasone
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
Compound: aliskiren fumarate
SMILES: OC(=O)\C=C\C(O)=O.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.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
Compound: almitrine
SMILES: Fc1ccc(cc1)C(N1CCN(CC1)c1nc(NCC=C)nc(NCC=C)n1)c1ccc(F)cc1
Compound: almitrine dimesylate
SMILES: CS(O)(=O)=O.CS(O)(=O)=O.Fc1ccc(cc1)C(N1CCN(CC1)c1nc(NCC=C)nc(NCC=C)n1)c1ccc(F)cc1
Compound: almotriptan malate
SMILES: OC(CC(O)=O)C(O)=O.CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
Compound: N-chlorotoluene-p-sulfonamide
SMILES: Cc1ccc(cc1)S(=O)(=O)NCl
Compound: alosetron hydrochloride
SMILES: [H+].[Cl-].Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C
Compound: alverine citrate
SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CCCc1ccccc1)CCCc1ccccc1
Compound: alverine hydrochloride
SMILES: Cl.CCN(CCCc1ccccc1)CCCc1ccccc1
Compound: chloro(p-tolylsulfonyl)azanide
SMILES: Cc1ccc(cc1)S(=O)(=O)[N-]Cl
Compound: (R)-aminoglutethimide
SMILES: CC[C@@]1(CCC(=O)NC1=O)c1ccc(N)cc1
Compound: Glechomanolide
SMILES: CC1=C2C\C=C(C)\CC\C=C(C)\CC2OC1=O
Compound: (S)-aminoglutethimide
SMILES: CC[C@]1(CCC(=O)NC1=O)c1ccc(N)cc1
Compound: (4-hydroxy-3-nitrophenyl)acetate
SMILES: Oc1ccc(CC([O-])=O)cc1[N+]([O-])=O
Compound: (R)-amlodipine
SMILES: CCOC(=O)C1=C(COCCN)NC(C)=C([C@H]1c1ccccc1Cl)C(=O)OC
Compound: (S)-amlodipine
SMILES: CCOC(=O)C1=C(COCCN)NC(C)=C([C@@H]1c1ccccc1Cl)C(=O)OC
Compound: (4-hydroxy-3-iodo-5-nitrophenyl)acetic acid
SMILES: OC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O
Compound: (4-hydroxy-5-iodo-3-nitrophenyl)acetate
SMILES: Oc1c(I)cc(CC([O-])=O)cc1[N+]([O-])=O
Compound: glepidotin A
SMILES: CC(C)=CCc1c(O)cc(O)c2c1oc(-c1ccccc1)c(O)c2=O
Compound: 4-hydroxy-2-oxohexanoate
SMILES: CCC(O)CC(=O)C([O-])=O
Compound: phenyl isocyanate
SMILES: O=C=Nc1ccccc1
Compound: glepidotin B
SMILES: CC(C)=CCc1c(O)cc(O)c2C(=O)[C@H](O)[C@H](Oc12)c1ccccc1
Compound: Glepidotin C
SMILES: CC(=C)C(O)Cc1c(O)cc(CCc2ccccc2)cc1O
Compound: glimepiride
SMILES: CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]2CC[C@H](C)CC2)C1=O
Compound: glipizide
SMILES: Cc1cnc(cn1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Compound: gliotoxin
SMILES: [H][C@@]12[C@@H](O)C=CC=C1C[C@@]13SS[C@@](CO)(N(C)C1=O)C(=O)N23
Compound: Globomycin
SMILES: CCCCCCC1OC(=O)CNC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)C1C)C(C)CC)C(C)O
Compound: Glu-Glu
SMILES: N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: glucagon
SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Compound: glucoalyssin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCS(C)=O
Compound: glucoberteroin(1-)
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCCSC
Compound: glucobrassicanapin(1-)
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCC=C
Compound: glucocapparin(1-)
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C
Compound: 1,4-dithiane
SMILES: C1CSCCS1
Compound: glucocheirolin
SMILES: CS(=O)(=O)CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O
Compound: glucocleomin(1-)
SMILES: CCC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O
Compound: glucocochlearin(1-)
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C(CC)C
Compound: glucoconringiin(1-)
SMILES: CC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O
Compound: glucoerucin(1-)
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCSC
Compound: glucoerysolin
SMILES: CS(=O)(=O)CCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O
Compound: glucoiberin
SMILES: CS(=O)CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O
Compound: glucoiberverin(1-)
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCSC
Compound: reynosin
SMILES: [H][C@@]12CC[C@@]3(C)[C@H](O)CCC(=C)[C@]3([H])[C@@]1([H])OC(=O)C2=C
Compound: glucolepidiin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC
Compound: glucolimnanthin(1-)
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC2=CC(=CC=C2)OC
Compound: gluconapin(1-)
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCC=C
Compound: gluconapoleiferin(1-)
SMILES: OC[C@H]1O[C@@H](SC(CC(O)CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: gluconasturtiin(1-)
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCC=2C=CC=CC2
Compound: glucoputranjivin(1-)
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C(C)C
Compound: glucoraphanin(1-)
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCS(C)=O
Compound: glucoraphenin(1-)
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\S([O-])(=O)=O)/CCC=CS(=O)C
Compound: epiandrosterone
SMILES: [H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2
Compound: minquartynoic acid
SMILES: C[C@H](O)C#CC#CC#CC#CCCCCCCCC(O)=O
Compound: Glucuronosyletoposide
SMILES: COc1cc(cc(OC)c1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12
Compound: piperidine-2,6-dione
SMILES: O=C1CCCC(=O)N1
Compound: 3',4',5'-O-trimethyltricetin
SMILES: COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc(O)cc2o1
Compound: dihydrocubebin
SMILES: OC[C@H](Cc1ccc2OCOc2c1)[C@H](CO)Cc1ccc2OCOc2c1
Compound: Glutethimide
SMILES: CCC1(CCC(=O)NC1=O)c1ccccc1
Compound: Glutinosone
SMILES: C[C@@H]1[C@@H](O)C(=O)C=C2CC[C@H](C[C@@H]12)C(C)=C
Compound: glyburide
SMILES: COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Compound: glyceraldehyde
SMILES: [H]C(=O)C(O)CO
Compound: traumatic acid
SMILES: OC(=O)CCCCCCCC\C=C\C(O)=O
Compound: glycerophosphoglycerol
SMILES: OCC(O)COP(O)(=O)OCC(O)CO
Compound: homovanillic acid
SMILES: COc1cc(CC(O)=O)ccc1O
Compound: Glycinoeclepin A
SMILES: C[C@H](CC(O)=O)[C@]1(C)CC=C2C(C(O)=O)=C(C[C@]34CC[C@H](O3)C(C)(C)C4)C[C@@H](O)[C@@]12C
Compound: Glycobismine A
SMILES: CC(C)=CCc1c(O)c(C2CC(C)(C)Oc3cc(O)c4c([nH]c5ccccc5c4=O)c23)c(O)c2c1n(C)c1ccccc1c2=O
Compound: (4-hydroxy-3-nitrophenyl)acetic acid
SMILES: OC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O
Compound: beta-D-Galp-(1->3)-D-GalpNAc
SMILES: CC(=O)N[C@H]1C(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]1O
Compound: alpha-D-Gal-(1->4)-D-Gal
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 4-nitrophenyl alpha-D-galactoside
SMILES: OC[C@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O
Compound: Glycoperine
SMILES: COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc2c(OC)c3ccoc3nc12
Compound: Glycophymoline
SMILES: COc1nc(Cc2ccccc2)nc2ccccc12
Compound: Glycosminine
SMILES: O=c1[nH]c(Cc2ccccc2)nc2ccccc12
Compound: Gnetin A
SMILES: Oc1ccc(\C=C\C2=CC(=O)[C@@H]3[C@@H]([C@H]([C@H]2C3=O)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1
Compound: Gnidicin
SMILES: C[C@@H]1[C@@H](OC(=O)\C=C\c2ccccc2)[C@@]2(OC3(O[C@@H]2[C@@H]2[C@@H]4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(C)=C
Compound: Gnididilatin
SMILES: CCCCCCCCCC12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)[C@@H](OC(=O)c1ccccc1)[C@@]3(O2)C(C)=C
Compound: Gnididin
SMILES: CCCCC\C=C\C=C\C(=O)O[C@@H]1[C@@H](C)[C@@]23OC4(O[C@H]([C@@H]2[C@@H]2O[C@]2(CO)[C@@H](O)[C@@]2(O)[C@H]3C=C(C)C2=O)[C@]1(O4)C(C)=C)c1ccccc1
Compound: Gniditrin
SMILES: CCC\C=C\C=C\C=C\C(=O)O[C@@H]1[C@@H](C)[C@@]23OC4(O[C@H]([C@@H]2[C@@H]2O[C@]2(CO)[C@@H](O)[C@@]2(O)[C@H]3C=C(C)C2=O)[C@]1(O4)C(C)=C)c1ccccc1
Compound: Gomisin L1 methyl ether
SMILES: COc1cc2C[C@H](C)[C@H](C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Compound: Gomphrenin-I
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(C[C@@H](C([O-])=O)\[N+]3=C/C=C3C[C@H](NC(=C\3)C(O)=O)C(O)=O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Gomphrenin-V
SMILES: COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](Oc3cc4c(C[C@@H](C([O-])=O)\[N+]4=C/C=C4C[C@H](NC(=C\4)C(O)=O)C(O)=O)cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
Compound: gonadorelin
SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
Compound: Gonadorelin hydrochloride
SMILES: Cl.C=12C(C[C@H](NC([C@H](CC3=CN=CN3)NC([C@H]4NC(=O)CC4)=O)=O)C(N[C@H](C(N[C@@H](CC5=CC=C(O)C=C5)C(NCC(N[C@H](C(N[C@H](C(N6[C@@H](CCC6)C(NCC(N)=O)=O)=O)CCCNC(N)=N)=O)CC(C)C)=O)=O)=O)CO)=O)=CNC1C=CC=C2
Compound: Goniothalenol
SMILES: O[C@H]1[C@@H]2OC(=O)C=C[C@@H]2O[C@@H]1c1ccccc1
Compound: Goserelin
SMILES: C([C@H](NC([C@H](CC1=CNC=N1)NC(=O)[C@@H]2CCC(N2)=O)=O)C(N[C@H](C(N[C@@H](CC3=CC=C(C=C3)O)C(N[C@@H](C(N[C@H](C(N[C@H](C(=O)N4[C@H](C(NNC(N)=O)=O)CCC4)CCCNC(=N)N)=O)CC(C)C)=O)COC(C)(C)C)=O)=O)CO)=O)C=5C6=C(NC5)C=CC=C6
Compound: gossypin
SMILES: OC[C@H]1O[C@@H](Oc2c(O)cc(O)c3c2oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Goyazensolide
SMILES: CC(=C)C(=O)O[C@@H]1\C=C(CO)/C2=CC(=O)[C@@](C)(C[C@@H]3OC(=O)C(=C)[C@@H]13)O2
Compound: (1R)-1,5-anhydro-1-[(3S,4S,5R)-3-(hexacosanoylamino)-4,5-dihydroxynonadecyl]-D-galactitol
SMILES: 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
Compound: Gracillin
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)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]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1
Compound: Gradolide
SMILES: C\C=C(\C)C(=O)O[C@H]1C[C@](C)(O)[C@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(=O)C(\C)=C/C)[C@H]12
Compound: gramicidin S
SMILES: [H][C@@]12CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@]1([H])CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC2=O)C(C)C)C(C)C
Compound: diphenylmethane monoisocyanate
SMILES: O=C=Nc1ccc(Cc2ccccc2)cc1
Compound: alcuronium
SMILES: [H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\C1=C\CO)c1ccccc1N1\C=C3\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\C5=C\CO)c5ccccc5N(\C=C2/[C@@]41[H])[C@@]37[H]
Compound: acetylcholine bromide
SMILES: [Br-].CC(=O)OCC[N+](C)(C)C
Compound: tetramethylammonium bromide
SMILES: [Br-].C[N+](C)(C)C
Compound: tetrapropylammonium bromide
SMILES: [Br-].CCC[N+](CCC)(CCC)CCC
Compound: tetrapropylammonium
SMILES: CCC[N+](CCC)(CCC)CCC
Compound: Graminiliatrin
SMILES: CC(=O)OC\C=C(\C)C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12
Compound: ethyltrimethylammonium iodide
SMILES: [I-].CC[N+](C)(C)C
Compound: octyltrimethylammonium ion
SMILES: CCCCCCCC[N+](C)(C)C
Compound: decyltrimethylammonium ion
SMILES: CCCCCCCCCC[N+](C)(C)C
Compound: pentolinium tartrate
SMILES: O[C@H]([C@@H](O)C([O-])=O)C(O)=O.O[C@H]([C@@H](O)C([O-])=O)C(O)=O.C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
Compound: aci-nitroethane(1-)
SMILES: CC=[N+]([O-])[O-]
Compound: 16-hydroxyhexadecanoic acid
SMILES: C(CCCCCCCCCCO)CCCCC(O)=O
Compound: 16-hydroxyhexadecanoate
SMILES: C(CCCCCCCCCCO)CCCCC([O-])=O
Compound: granaticin
SMILES: [H][C@]12C[C@@H](O)[C@](O)([C@@H](C)O1)c1c(O)c3C(=O)C4=C(C(=O)c3c(O)c21)[C@]1([H])OC(=O)C[C@]1([H])OC4C
Compound: 16-feruloyloxypalmitic acid
SMILES: COc1cc(\C=C\C(=O)OCCCCCCCCCCCCCCCC(O)=O)ccc1O
Compound: 16-feruloyloxypalmitate
SMILES: COc1cc(\C=C\C(=O)OCCCCCCCCCCCCCCCC([O-])=O)ccc1O
Compound: beta-D-galactosyl-(1->4)-L-rhamnose
SMILES: C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside
SMILES: O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O
Compound: ternatin C5
SMILES: OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Grandidentatin
SMILES: C(=C/C(O[C@@H]1[C@@H](O)[C@@H]([C@H](O[C@H]1O[C@@H]2CCCC[C@@H]2O)CO)O)=O)\C3=CC=C(C=C3)O
Compound: morphine hydrochloride
SMILES: Cl.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45
Compound: 1-((4-hydroxy-3-nitrophenyl)acetoxy)pyrrolidine-2,5-dione
SMILES: Oc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1[N+]([O-])=O
Compound: 1-((4-hydroxy-5-iodo-3-nitrophenyl)acetoxy)pyrrolidine-2,5-dione
SMILES: Oc1c(I)cc(CC(=O)ON2C(=O)CCC2=O)cc1[N+]([O-])=O
Compound: anagrelide hydrochloride
SMILES: Cl.Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl
Compound: anidulafungin
SMILES: CCCCCOc1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O
Compound: ceftizoxime
SMILES: [H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O
Compound: morphine hydrochloride trihydrate
SMILES: Cl.[H]O[H].[H]O[H].[H]O[H].[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45
Compound: deacetyllaurenobiolide
SMILES: C\C1=C/CC\C(C)=C\[C@H](O)C2C(C1)OC(=O)C2=C
Compound: Grandisin
SMILES: COc1cc(cc(OC)c1OC)[C@H]1O[C@@H]([C@@H](C)[C@@H]1C)c1cc(OC)c(OC)c(OC)c1
Compound: (R)-atenolol
SMILES: CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1
Compound: (2E)-but-2-ene-1,2,3-tricarboxylic acid
SMILES: C\C(C(O)=O)=C(\CC(O)=O)C(O)=O
Compound: 7-chlorotryptophan
SMILES: NC(Cc1c[nH]c2c(Cl)cccc12)C(O)=O
Compound: ipratropium chloride
SMILES: [Cl-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C
Compound: 7-chloro-D-tryptophan
SMILES: N[C@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O
Compound: (R)-piperazine-2-carboxamide
SMILES: NC(=O)[C@H]1CNCCN1
Compound: (R)-piperazine-2-carboxylic acid
SMILES: OC(=O)[C@H]1CNCCN1
Compound: (R)-piperazine-2-carboxylate
SMILES: [O-]C(=O)[C@H]1CNCCN1
Compound: (R)-N-tert-butylpiperazine-2-carboxamide
SMILES: CC(C)(C)NC(=O)[C@H]1CNCCN1
Compound: Granilin
SMILES: C[C@@]12C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]1C(=C)[C@@H](O)C[C@H]2O
Compound: beta-alaninamide
SMILES: NCCC(N)=O
Compound: verlotorin
SMILES: C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@@H](CC1)OO
Compound: (R)-azelastine
SMILES: CN1CCC[C@H](CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
Compound: (S)-azelastine
SMILES: CN1CCC[C@@H](CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
Compound: ABA diazonium
SMILES: O[As](O)(=O)c1ccc(cc1)[N+]#N
Compound: alpha-hexylcinnamaldehyde
SMILES: CCCCCC\C(C=O)=C/c1ccccc1
Compound: mechlorethamine hydrochloride
SMILES: Cl.CN(CCCl)CCCl
Compound: granisetron
SMILES: CN1[C@H]2CCC[C@@H]1C[C@@H](C2)NC(=O)c1nn(C)c2ccccc12
Compound: ferriheme b(1-)
SMILES: CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe-]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2
Compound: beta-hematin
SMILES: C1=2N3C(C=C4[N+]5=C(C=C6N7C8=CC9=[N+](C(=C1)C(=C9CCC([O-])=O)C)[Fe-2]573OC(CCC=%10C=%11C=C%12C(=C(C%13=CC%14=[N+]%15C(=CC=%16N%17C(=C(C%16C=C)C)C=C([N+]%11[Fe-2]%15%17(N%13%12)OC(CCC8=C6C)=O)C%10C)C(=C%14C=C)C)C)CCC([O-])=O)=O)C(=C4C)C=C)=C(C2C)C=C
Compound: camphorsulfonic acid
SMILES: CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2
Compound: Granisetron hydrochloride
SMILES: Cl.C1[C@@]2(N([C@](CC1)(CC(C2)NC(C=3C=4C(N(N3)C)=CC=CC4)=O)[H])C)[H]
Compound: diacetone alcohol
SMILES: CC(=O)CC(C)(C)O
Compound: bambuterol
SMILES: CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C
Compound: camphorsulfonate anion
SMILES: CC1(C)C2CCC1(CS([O-])(=O)=O)C(=O)C2
Compound: monosodium acetylide
SMILES: [Na+].C#[C-]
Compound: disodium acetylide
SMILES: [Na+].[Na+].[C-]#[C-]
Compound: Graphinone
SMILES: CO[C@@H]1C(=O)CC[C@]2(CO2)[C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C
Compound: (S)-piperazine-2-carboxamide
SMILES: NC(=O)[C@@H]1CNCCN1
Compound: (S)-piperazine-2-carboxylic acid
SMILES: OC(=O)[C@@H]1CNCCN1
Compound: (S)-piperazine-2-carboxylate
SMILES: [O-]C(=O)[C@@H]1CNCCN1
Compound: p-nitrophenylphosphocholine
SMILES: C[N+](C)(C)CCOP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O
Compound: Gratiogenin
SMILES: CC(C)(O)[C@@H]1CC[C@](C)(O1)C1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
Compound: (R)-camphorsulfonic acid
SMILES: CC1(C)[C@H]2CC[C@]1(CS(O)(=O)=O)C(=O)C2
Compound: 3-dehydro-D-glucose
SMILES: OC[C@H]1OC(O)[C@H](O)C(=O)[C@@H]1O
Compound: (S)-camphorsulfonic acid
SMILES: CC1(C)[C@@H]2CC[C@@]1(CS(O)(=O)=O)C(=O)C2
Compound: N-acetyl-D-galactosamine 1-phosphate
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(O)=O
Compound: N-acetyl-beta-D-galactosamine 1-phosphate
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OP(O)(O)=O
Compound: beta-D-apiofuranosyl-(1->6)-D-glucopyranose
SMILES: OC[C@@]1(O)CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
Compound: (R)-camphorsulfonate
SMILES: CC1(C)[C@H]2CC[C@]1(CS([O-])(=O)=O)C(=O)C2
Compound: (S)-camphorsulfonate
SMILES: CC1(C)[C@@H]2CC[C@@]1(CS([O-])(=O)=O)C(=O)C2
Compound: 6-iminocyclohexa-2,4-dienone
SMILES: N=C1C=CC=CC1=O
Compound: Graveoline
SMILES: Cn1c(cc(=O)c2ccccc12)-c1ccc2OCOc2c1
Compound: N(6)-lactobionoylhexane-1,6-diamine
SMILES: NCCCCCCNC(=O)[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@H](O)CO
Compound: 4-methylaminophenol sulfate
SMILES: OS(O)(=O)=O.CNc1ccc(O)cc1.CNc1ccc(O)cc1
Compound: 4-methylaminophenol
SMILES: CNc1ccc(O)cc1
Compound: 8-nitroguanosine
SMILES: Nc1nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(nc2c(=O)[nH]1)[N+]([O-])=O
Compound: grayanotoxin I
SMILES: [H][C@]12CC[C@H]3[C@@](C)(O)[C@]4([H])C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]3(C[C@@]1(C)O)[C@@H]2OC(C)=O
Compound: O(5')-nitroguanosine
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO[N+]([O-])=O)[C@@H](O)[C@H]1O
Compound: beta-GlcNAc-(1->4)-MurNAc-L-Ala-gamma-D-Glu-L-Lys-(D-Ala)2
SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)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(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O
Compound: salicylaldehyde imine
SMILES: Oc1ccccc1C=N
Compound: salicylaldehyde N-tosylimine
SMILES: [H]C(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1O
Compound: Grepafloxacin
SMILES: CC1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2c(C)c1F)C1CC1
Compound: 1-O-hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine
SMILES: P(OC[C@@H](COCCCCCCCCCCCCCCCC)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(OCC[N+](C)(C)C)[O-]
Compound: 2,3-didehydro-D-glucose
SMILES: OC[C@H]1OC(O)C(=O)C(=O)[C@@H]1O
Compound: (2S,3R)-3-hydroxy-2-methylpentanoic acid
SMILES: CC[C@@H](O)[C@H](C)C(O)=O
Compound: beta-Asp-Arg
SMILES: N[C@@H](CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O
Compound: Ile(5)-angiotensin II (1-7)
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=O
Compound: Grepafloxacin glucuronide
SMILES: CC1CN(CCN1)c1cc2n(cc(C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(=O)c2c(C)c1F)C1CC1
Compound: amoxicilloyl-benzylamine
SMILES: [H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(=O)NCc1ccccc1
Compound: 6-aminopenicilloyl-benzylamine
SMILES: [H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](N)C(=O)NCc1ccccc1
Compound: N-(p-hydroxyphenyl)glycine
SMILES: OC(=O)CNc1ccc(O)cc1
Compound: 2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid
SMILES: CC1NC(C(O)=O)C(C)(C)S1
Compound: cephapirin
SMILES: [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C(O)=O
Compound: vinylferrocene
SMILES: C=CC12C3C4C5C1[Fe]23451234C5C1C2C3C45
Compound: 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid
SMILES: O[C@@H](COc1ccc2occ(-c3ccccc3OS(O)(=O)=O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O
Compound: 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonate
SMILES: O[C@@H](COc1ccc2occ(-c3ccccc3OS(O)(=O)=O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O
Compound: 2-[1-({5-hydroxy-4-oxo-3-[2-(sulfonatooxy)phenyl]-4H-chromen-6-yl}oxy)-2-oxoethoxy]-3-oxopropanoate
SMILES: Oc1c(OC(OC(C=O)C([O-])=O)C=O)ccc2occ(-c3ccccc3OS([O-])(=O)=O)c(=O)c12
Compound: 6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonic acid
SMILES: O[C@@H](COc1ccc2occ(-c3ccccc3O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O
Compound: Grevillol
SMILES: CCCCCCCCCCCCCc1cc(O)cc(O)c1
Compound: 6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonate
SMILES: O[C@@H](COc1ccc2occ(-c3ccccc3O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O
Compound: lipoyl-AMP
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)CCCCC2CCSS2)[C@@H](O)[C@H]1O
Compound: genistin 4',6''-disulfate(2-)
SMILES: O[C@@H]1[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS([O-])(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O
Compound: genistein 4',7-disulfate(2-)
SMILES: Oc1cc(OS([O-])(=O)=O)cc2occ(-c3ccc(OS([O-])(=O)=O)cc3)c(=O)c12
Compound: genistein 4',7-disulfate
SMILES: Oc1cc(OS(O)(=O)=O)cc2occ(-c3ccc(OS(O)(=O)=O)cc3)c(=O)c12
Compound: delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: delphinidin 3,3',5-tri-O-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[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: genistin 4',6''-disulfate
SMILES: O[C@@H]1[C@@H](COS(O)(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS(O)(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O
Compound: 1-(beta-D-ribofuranosyl)-1,4-dihydronicotinamide
SMILES: NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: methylhexahydrophthalic anhydride
SMILES: CC12CCCCC1C(=O)OC2=O
Compound: 3,4-didehydro-D-glucose
SMILES: OC[C@H]1OC(O)[C@H](O)C(=O)C1=O
Compound: methyltetrahydrophthalic anhydride
SMILES: CC12CC=CCC1C(=O)OC2=O
Compound: dalpatein beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside
SMILES: COc1cc2c(cc1O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)occ(-c1cc3OCOc3cc1OC)c2=O
Compound: Grosshemin
SMILES: C[C@H]1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)CC(=C)[C@@H]2CC1=O
Compound: amoxicilloyl-butylamine
SMILES: [H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(=O)NCCCC
Compound: benzylpenicilloyl-butylamine
SMILES: [H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCCCC
Compound: ampicilloyl-butylamine
SMILES: [H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccccc1)C(=O)NCCCC
Compound: 6-aminopenicilloyl-butylamine
SMILES: [H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](N)C(=O)NCCCC
Compound: N-formyl-D-kynurenine
SMILES: [H]C(=O)Nc1ccccc1C(=O)C[C@@H](N)C(O)=O
Compound: N-phenylglycine
SMILES: OC(=O)CNc1ccccc1
Compound: beta-GlcNAc-(1->4)-MurNAc-L-Ala-gamma-D-Glu-N(6)-(beta-D-Asp)-L-Lys-(D-Ala)2
SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[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(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O
Compound: cis-3-hydroxy-L-proline
SMILES: O[C@@H]1CCN[C@@H]1C(O)=O
Compound: Gsh-prostaglandin A1
SMILES: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O.CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O
Compound: lactobionic acid
SMILES: 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
Compound: 4-(2-nitrobutyl)morpholine
SMILES: CCC(CN1CCOCC1)[N+]([O-])=O
Compound: 4,4'-(ethyl-2-nitropropane-1,3-diyl)bismorpholine
SMILES: CCC(CN1CCOCC1)(CN1CCOCC1)[N+]([O-])=O
Compound: alpha-phenylglycine
SMILES: NC(C(O)=O)c1ccccc1
Compound: carumonam
SMILES: NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC(O)=O)\c2csc(N)n2)C(=O)N1S(O)(=O)=O
Compound: dihydrofuro-7-O-methylluteone
SMILES: COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c2OC(Cc12)C(C)(C)O
Compound: cefuzonam
SMILES: [H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O
Compound: cefmenoxime
SMILES: [H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O
Compound: carumonam(1-)
SMILES: NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC([O-])=O)\c2csc(N)n2)C(=O)N1S(O)(=O)=O
Compound: cefuzonam(1-)
SMILES: [H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O
Compound: coerulignone
SMILES: COC1=CC(C=C(OC)C1=O)=C1C=C(OC)C(=O)C(OC)=C1
Compound: litreol
SMILES: CCCC\C=C/CCCCCCCCCc1cccc(O)c1O
Compound: ceftizoxime(1-)
SMILES: [H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O
Compound: 2-dehydro-D-galactopyranose
SMILES: OC[C@H]1OC(O)C(=O)[C@@H](O)[C@H]1O
Compound: guaiazulene
SMILES: CC(C)c1ccc(C)c2ccc(C)c2c1
Compound: 4-methoxyphenylacetic acid
SMILES: COc1ccc(CC(O)=O)cc1
Compound: 2-amino-4-hydroxypyrimidine
SMILES: C=1N=C(N=C(C1)O)N
Compound: methyl alpha-D-galactoside
SMILES: CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: cefmenoxime(1-)
SMILES: [H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O
Compound: Guaifenesin
SMILES: COC1=CC=CC=C1OCC(CO)O
Compound: 3-keto-alpha,alpha-trehalose
SMILES: OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: erlose
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[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
Compound: 2-deoxy-D-ribofuranose 5-phosphate
SMILES: OC1C[C@H](O)[C@@H](COP(O)(O)=O)O1
Compound: laminaritriose
SMILES: 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(O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: N-acetyltryptamine
SMILES: CC(=O)NCCc1c[nH]c2ccccc12
Compound: butanilicaine
SMILES: CCCCNCC(=O)Nc1c(C)cccc1Cl
Compound: 3-(5-benzyloxyindol-3-yl)pyruvic acid
SMILES: OC(=O)C(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12
Compound: guaiol
SMILES: C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O
Compound: 3-(5-benzyloxyindol-3-yl)pyruvate
SMILES: [O-]C(=O)C(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12
Compound: 3-fluoropyruvic acid
SMILES: OC(=O)C(=O)CF
Compound: 3-fluoropyruvate
SMILES: [O-]C(=O)C(=O)CF
Compound: 2-oxononanoic acid
SMILES: CCCCCCCC(=O)C(O)=O
Compound: monoethylglycinexylidide hydrochloride
SMILES: Cl.CCNCC(=O)Nc1c(C)cccc1C
Compound: 2-oxononanoate
SMILES: CCCCCCCC(=O)C([O-])=O
Compound: 4-(hydroxymethylphosphinyl)-2-oxobutyric acid
SMILES: CP(O)(=O)CCC(=O)C(O)=O
Compound: 4-(hydroxymethylphosphinyl)-2-oxobutyrate
SMILES: CP(O)(=O)CCC(=O)C([O-])=O
Compound: (R)-indole-3-lactic acid
SMILES: O[C@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: (R)-indole-3-lactate
SMILES: O[C@H](Cc1c[nH]c2ccccc12)C([O-])=O
Compound: Guanabenz
SMILES: NC(=N)N\N=C\c1c(Cl)cccc1Cl
Compound: (R)-3-(5-benzyloxyindol-3-yl)lactic acid
SMILES: O[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(O)=O
Compound: (R)-3-(5-benzyloxyindol-3-yl)lactate
SMILES: O[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C([O-])=O
Compound: (S)-3-fluorolactic acid
SMILES: O[C@H](CF)C(O)=O
Compound: (S)-3-fluorolactate
SMILES: O[C@H](CF)C([O-])=O