MonarchInit/C3PO huggingface dataset:
Compound: 1-Piperidine carboxylic acid
SMILES: OC(=O)N1CCCCC1
Compound: 2-Ethyldihydro-3(2H)-thiophenone
SMILES: S1C(CC)C(=O)CC1
Compound: (+/-)-3-(Ethylthio)butanol
SMILES: S(C(CCO)C)CC
Compound: 2-Mercapto-2-methyl-1-pentanol
SMILES: SC(CCC)(CO)C
Compound: (+/-)-4-Mercapto-4-methyl-2-pentanol
SMILES: SC(CC(O)C)(C)C
Compound: 3-Mercapto-2-methylpentanol
SMILES: SC(C(CO)C)CC
Compound: 4-Methoxy-2-methyl-2-butanethiol
SMILES: SC(CCOC)(C)C
Compound: 2-Aminobenzamide
SMILES: O=C(N)C=1C(N)=CC=CC1
Compound: 4-Acetyl-2-methylpyrimidine
SMILES: O=C(C1=NC(=NC=C1)C)C
Compound: 2-Phenyl-1-propanol
SMILES: OCC(C1=CC=CC=C1)C
Compound: 5-Ethyl-2,3-dimethylpyrazine
SMILES: N=1C(CC)=CN=C(C1C)C
Compound: 2,5-Diethylpyrazine
SMILES: N1=C(CC)C=NC(CC)=C1
Compound: 2-Isopropyl-5-methylpyrazine
SMILES: N1=C(C(C)C)C=NC(=C1)C
Compound: 2-Methyl-5-propylpyrazine
SMILES: N1=C(CCC)C=NC(=C1)C
Compound: 2-Ethyl-3,5-dimethylpyrazine
SMILES: N1=C(CC)C(=NC(=C1)C)C
Compound: 2-Methyl-3-propylpyrazine
SMILES: N1=C(CCC)C(=NC=C1)C
Compound: 4-Methoxybenzyl alcohol
SMILES: O(C1=CC=C(C=C1)CO)C
Compound: 3-Ethyl-2-methoxypyrazine
SMILES: O(C1=NC=CN=C1CC)C
Compound: 2-Ethoxy-5-methylpyrazine
SMILES: O(CC)C1=NC=C(N=C1)C
Compound: 2-Ethoxy-6-methylpyrazine
SMILES: O(CC)C1=NC(=CN=C1)C
Compound: 2-Methoxy-3,5-dimethylpyrimidine
SMILES: O(C1=NC=C(N=C1C)C)C
Compound: 5-Ethyl-2,4-dimethylthiazole
SMILES: S1C(CC)=C(N=C1C)C
Compound: 1-(1-Pyrrolidinyl)-2-butanone
SMILES: O=C(CN1CCCC1)CC
Compound: 2-Propionyl-2-thiazoline
SMILES: S1CCN=C1C(=O)CC
Compound: (-)-5-(2-Propenyl)-2-oxazolidinethione
SMILES: S=C1OC(CN1)CC=C
Compound: Raphanusamide
SMILES: S=C\1NCC/C1=C/OC
Compound: 2-Ethyl-2,5-dihydro-4,5-dimethylthiazole
SMILES: S1C(N=C(C1C)C)CC
Compound: 2-Benzofurancarboxaldehyde
SMILES: O1C=2C(C=C1C=O)=CC=CC2
Compound: 2-amino-6-hydroxyhexanoic acid
SMILES: OCCCCC(N)C(O)=O
Compound: 3-phenyloxirane-2-carbaldehyde
SMILES: O1C(C1C=O)C2=CC=CC=C2
Compound: Ethyl 3-mercaptobutyrate
SMILES: SC(CC(OCC)=O)C
Compound: Methyl 3-(methylthio)butanoate
SMILES: S(C(CC(OC)=O)C)C
Compound: Propyl 2-mercaptopropionate
SMILES: SC(C(OCCC)=O)C
Compound: Methyl 4-(methylthio)butyrate
SMILES: S(CCCC(OC)=O)C
Compound: Methylthiomethyl butyrate
SMILES: S(COC(=O)CCC)C
Compound: 2,4,6-Trimethyl-1,3,5-dioxathiane
SMILES: S1C(OC(OC1C)C)C
Compound: 6,7-Dihydro-2,5-dimethyl-5H-cyclopentapyrazine
SMILES: N1=C2C(CCC2=NC(=C1)C)C
Compound: 6,7-Dihydro-2,6-dimethyl-5H-cyclopentapyrazine
SMILES: N1=C2CC(CC2=NC=C1C)C
Compound: 2,5-Dimethyl-3-(2-propenyl)pyrazine
SMILES: N1=C(C(=NC=C1C)C)CC=C
Compound: 3,5-Dimethyl-2-(2-propenyl)pyrazine
SMILES: N1=C(C(=NC=C1C)CC=C)C
Compound: 2,5-Dimethyl-3-(1-propenyl)pyrazine
SMILES: N1=C(C(=NC=C1C)C)/C=C/C
Compound: 3,5-Dimethyl-2-(1-propenyl)pyrazine
SMILES: N1=C(C(=NC=C1C)/C=C/C)C
Compound: 2,3-Dimethyl-5-(1-propenyl)pyrazine
SMILES: N1=C(C(=NC=C1/C=C/C)C)C
Compound: 3-(2-hydroxyphenyl)propanal
SMILES: OC=1C(CCC=O)=CC=CC1
Compound: 2-hydroxy-3-phenylpropanal
SMILES: OC(CC1=CC=CC=C1)C=O
Compound: 3-hydroxy-3-phenylpropanal
SMILES: OC(C1=CC=CC=C1)CC=O
Compound: 3-(3-hydroxyphenyl)propanal
SMILES: OC=1C=C(CCC=O)C=CC1
Compound: (3-phenyloxiran-2-yl)methanol
SMILES: O1C(C1CO)C2=CC=CC=C2
Compound: Linden ether
SMILES: O1C2C(CCC(=C2)C)=C(C1)C
Compound: 3,5-Diethyl-2-methylpyrazine
SMILES: N1=C(CC)C(=NC=C1CC)C
Compound: 2,5-Diethyl-3-methylpyrazine
SMILES: N1=C(C(=NC=C1CC)CC)C
Compound: 2-Methyl-3-(2-methylpropyl)pyrazine
SMILES: N1=C(CC(C)C)C(=NC=C1)C
Compound: 3,5-Dimethyl-2-propylpyrazine
SMILES: N1=C(CCC)C(=NC(=C1)C)C
Compound: 2,3-Dimethyl-5-propylpyrazine
SMILES: N=1C(CCC)=CN=C(C1C)C
Compound: 2,3-Diethyl-5-methylpyrazine
SMILES: N1=C(C(=NC=C1C)CC)CC
Compound: 2-Isopropyl-5-methoxypyrazine
SMILES: O(C1=NC=C(N=C1)C(C)C)C
Compound: 2-Isopropyl-6-methoxypyrazine
SMILES: O(C1=NC(C(C)C)=CN=C1)C
Compound: 2-Butyl-4,5-dimethyloxazole
SMILES: O1C(=NC(=C1C)C)CCCC
Compound: 4-Butyl-2,5-dimethyloxazole
SMILES: O1C(=C(N=C1C)CCCC)C
Compound: 2-Isobutyl-4,5-dimethyloxazole
SMILES: O1C(=NC(=C1C)C)CC(C)C
Compound: 5-Butyl-2,4-dimethyloxazole
SMILES: O1C(CCCC)=C(N=C1C)C
Compound: (1-Methylethenyl)pyrazine
SMILES: N1=C(C(C)=C)C=NC=C1
Compound: 2-Methyl-5-vinylpyrazine
SMILES: N=1C(=CN=C(C1)C=C)C
Compound: 2-Methyl-3-vinylpyrazine
SMILES: N1=C(C(=NC=C1)C=C)C
Compound: 1-Propenylpyrazine
SMILES: N1=C(/C=C/C)C=NC=C1
Compound: hydroxybutyrylglycine
SMILES: OCCCC(=O)NCC(O)=O
Compound: 4,5-Dihydro-1-benzoxepin-3(2H)-one
SMILES: O1C=2C(CCC(=O)C1)=CC=CC2
Compound: 2-methyl-3-phenyloxirane-2-carbaldehyde
SMILES: O1C(C1C2=CC=CC=C2)(C)C=O
Compound: 1-(3-phenyloxiran-2-yl)ethan-1-one
SMILES: O1C(C1C(=O)C)C2=CC=CC=C2
Compound: 4-methoxy-1-benzofuran-6-ol
SMILES: O1C2=C(C(OC)=CC(O)=C2)C=C1
Compound: 3-(4-hydroxyphenyl)oxirane-2-carbaldehyde
SMILES: O1C(C1C=O)C2=CC=C(O)C=C2
Compound: 2-benzyl-3-hydroxypropanal
SMILES: OCC(CC1=CC=CC=C1)C=O
Compound: 3-hydroxy-2-methyl-3-phenylpropanal
SMILES: OC(C(C)C=O)C1=CC=CC=C1
Compound: (2-methyl-3-phenyloxiran-2-yl)methanol
SMILES: O1C(C1C2=CC=CC=C2)(CO)C
Compound: 4-hydroxy-4-phenylbutan-2-one
SMILES: OC(CC(=O)C)C1=CC=CC=C1
Compound: 3-(4-methoxyphenyl)propanal
SMILES: O(C1=CC=C(CCC=O)C=C1)C
Compound: 2,3-Diethyl-5,6-dimethylpyrazine
SMILES: N1=C(C(=NC(=C1C)C)CC)CC
Compound: 2,6-Diethyl-3,5-dimethylpyrazine
SMILES: N1=C(CC)C(=NC(=C1CC)C)C
Compound: Guaicyl acetate
SMILES: O(C=1C(OC)=CC=CC1)C(=O)C
Compound: dibromothymoquinone
SMILES: CC(C)C1=C(Br)C(=O)C(C)=C(Br)C1=O
Compound: 4-ethenyl-6-methoxybenzene-1,3-diol
SMILES: O(C=1C=C(C(O)=CC1O)C=C)C
Compound: 5-ethenyl-3-methoxybenzene-1,2-diol
SMILES: O(C1=CC(=CC(O)=C1O)C=C)C
Compound: 4-ethenyl-2-methoxybenzene-1,3-diol
SMILES: O(C=1C(O)=C(C=CC1O)C=C)C
Compound: 3-(2,3-dihydroxyphenyl)propanal
SMILES: OC1=C(CCC=O)C=CC=C1O
Compound: 3-(2,5-dihydroxyphenyl)propanal
SMILES: OC1=C(CCC=O)C=C(O)C=C1
Compound: 2-hydroxy-3-(2-hydroxyphenyl)propanal
SMILES: OC(CC=1C(O)=CC=CC1)C=O
Compound: 3-hydroxy-3-(2-hydroxyphenyl)propanal
SMILES: OC(C=1C(O)=CC=CC1)CC=O
Compound: 2-[3-(hydroxymethyl)oxiran-2-yl]phenol
SMILES: O1C(C1CO)C=2C(O)=CC=CC2
Compound: 4-[(E)-2-hydroxyethenyl]-2-methoxyphenol
SMILES: O(C=1C=C(C=CC1O)/C=C/O)C
Compound: 4-[3-(hydroxymethyl)oxiran-2-yl]phenol
SMILES: O1C(C1CO)C2=CC=C(O)C=C2
Compound: 4-Hydroxynorephedrine
SMILES: O[C@@H]([C@@H](N)C)C1=CC=C(O)C=C1
Compound: a-Methyldopamine
SMILES: OC=1C=C(CC(N)C)C=CC1O
Compound: Epoxycampholenic aldehyde
SMILES: O1C2(C(C(CC12)CC=O)(C)C)C
Compound: 3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid
SMILES: OCC(CO)(CO)C(O)=O
Compound: Gly-Norvaline
SMILES: OC(=O)C(NC(=O)CN)CCC
Compound: hydroxyvalerylglycine
SMILES: OCCCCC(=O)NCC(O)=O
Compound: exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol
SMILES: OC1C2CC(C1)C(=C2C)C
Compound: 3,5,5-Trimethyl-3-cyclohexen-1-one
SMILES: O=C1CC(C=C(C1)C)(C)C
Compound: 4-Methoxybenzyl acetate
SMILES: O(CC1=CC=C(OC)C=C1)C(=O)C
Compound: 2,5-dichloro-4-oxohex-2-enedioate(2-)
SMILES: [H]C(C(=O)C(Cl)C([O-])=O)=C(Cl)C([O-])=O
Compound: 3-(2-hydroxy-3-methoxyphenyl)propanal
SMILES: O(C=1C(O)=C(CCC=O)C=CC1)C
Compound: 2-(3-hydroxyprop-1-en-1-yl)-6-methoxyphenol
SMILES: O(C=1C(O)=C(C=CC1)/C=C/CO)C
Compound: 2-methoxy-4-[(oxiran-2-yl)methyl]phenol
SMILES: O1C(C1)CC2=CC(OC)=C(O)C=C2
Compound: 2-(3-hydroxyprop-1-en-1-yl)-5-methoxyphenol
SMILES: O(C1=CC(O)=C(C=C1)/C=C/CO)C
Compound: [3-(4-methoxyphenyl)oxiran-2-yl]methanol
SMILES: O1C(C1CO)C2=CC=C(OC)C=C2
Compound: 2-hydroxy-3-(4-methoxyphenyl)propanal
SMILES: OC(CC1=CC=C(OC)C=C1)C=O
Compound: 3-hydroxy-3-(4-methoxyphenyl)propanal
SMILES: OC(C1=CC=C(OC)C=C1)CC=O
Compound: 3-hydroxy-4-(4-hydroxyphenyl)butan-2-one
SMILES: OC(CC1=CC=C(O)C=C1)C(=O)C
Compound: 4-(2,4-dihydroxyphenyl)butan-2-one
SMILES: OC1=C(CCC(=O)C)C=CC(O)=C1
Compound: (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES: O=C1N/C(/C(=O)N2C1CCC2)=C/C
Compound: Zwiebelane B
SMILES: S1(=O)[C@@]2(S[C@]1([C@@H]([C@H]2C)C)[H])[H]
Compound: Glycyl-Aspartate
SMILES: OC(=O)C(NC(=O)CN)CC(O)=O
Compound: Laccarin
SMILES: O=C\1NC2C(CCN=C2/C1=C(/O)\C)C
Compound: Ethyl 4-(methylthio)butyrate
SMILES: S(CCCC(OCC)=O)C
Compound: (3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA
SMILES: S(C(=O)C[C@@H](O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CCNC(=O)CCNC(=O)[C@H](O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1OP(O)(O)=O)(O)=O)(O)=O)(C)C
Compound: 2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
SMILES: O1C(O)(C(O)C(O)C1CO)CO
Compound: OR-1855
SMILES: O=C1NN=C([C@@H](C1)C)C2=CC=C(N)C=C2
Compound: L-beta-aspartyl-L-alanine
SMILES: O=C(NC(C)C(O)=O)CC(N)C(O)=O
Compound: Glycyl-Glutamate
SMILES: OC(=O)C(NC(=O)CN)CCC(O)=O
Compound: 4-ethyl-6-methoxybenzene-1,2,3-triol
SMILES: O(C=1C=C(CC)C(O)=C(O)C1O)C
Compound: 2,5-dichloro-cis,cis-muconate(2-)
SMILES: [O-]C(=O)C(\Cl)=C/C=C(/Cl)C([O-])=O
Compound: 2-(hydroxymethyl)-5-methoxy-4-methylbenzene-1,3-diol
SMILES: O(C1=C(C(O)=C(C(O)=C1)CO)C)C
Compound: 4-(hydroxymethyl)-5-methoxy-2-methylbenzene-1,3-diol
SMILES: O(C1=C(C(O)=C(C(O)=C1)C)CO)C
Compound: 6-methoxy-3,5-dimethylbenzene-1,2,4-triol
SMILES: O(C1=C(C(O)=C(C(O)=C1O)C)C)C
Compound: 2-(hydroxymethyl)-3,5-dimethoxyphenol
SMILES: O(C=1C(=C(O)C=C(OC)C1)CO)C
Compound: N-isopropylterephthalamic acid
SMILES: O=C(NC(C)C)C1=CC=C(C=C1)C(O)=O
Compound: Cysteinyl-Alanine
SMILES: SCC(N)C(=O)NC(C)C(O)=O
Compound: 1-hydroxyoct-2-enoylglycine
SMILES: OC(=O)/C(/NCC(O)=O)=C\CCCCC
Compound: 1-hydroxyoct-3-enoylglycine
SMILES: OC(=O)C(NCC(O)=O)\C=C\CCCC
Compound: 1-hydroxyoct-4-enoylglycine
SMILES: OC(=O)C(NCC(O)=O)C/C=C/CCC
Compound: 1-hydroxyoct-5-enoylglycine
SMILES: OC(=O)C(NCC(O)=O)CC/C=C/CC
Compound: 1-hydroxyoct-6-enoylglycine
SMILES: OC(=O)C(NCC(O)=O)CCC/C=C/C
Compound: 1-hydroxyoct-7-enoylglycine
SMILES: OC(=O)C(NCC(O)=O)CCCCC=C
Compound: 2-hydroxyoct-1-enoylglycine
SMILES: O=C(C(NCC(O)=O)CCCCC)C=O
Compound: 2-hydroxyoct-2-enoylglycine
SMILES: O/C(=C\CCCCC)/C(=O)NCC(O)=O
Compound: 2-hydroxyoct-3-enoylglycine
SMILES: OC(\C=C\CCCC)C(=O)NCC(O)=O
Compound: 2-hydroxyoct-4-enoylglycine
SMILES: OC(C/C=C/CCC)C(=O)NCC(O)=O
Compound: 2-hydroxyoct-5-enoylglycine
SMILES: OC(CC/C=C/CC)C(=O)NCC(O)=O
Compound: 2-hydroxyoct-6-enoylglycine
SMILES: OC(CCC/C=C/C)C(=O)NCC(O)=O
Compound: 2-hydroxyoct-7-enoylglycine
SMILES: OC(CCCCC=C)C(=O)NCC(O)=O
Compound: 3-hydroxyoct-1-enoylglycine
SMILES: OC(CCCCC)/C(=N\CC(O)=O)/C=O
Compound: 3-hydroxyoct-2-enoylglycine
SMILES: O/C(/CCCCC)=C\C(=O)NCC(O)=O
Compound: 3-hydroxyoct-4-enoylglycine
SMILES: OC(CC(=O)NCC(O)=O)/C=C/CCC
Compound: 3-hydroxyoct-5-enoylglycine
SMILES: OC(C/C=C/CC)CC(=O)NCC(O)=O
Compound: 3-hydroxyoct-6-enoylglycine
SMILES: OC(CC/C=C/C)CC(=O)NCC(O)=O
Compound: 3-hydroxyoct-7-enoylglycine
SMILES: OC(CCCC=C)CC(=O)NCC(O)=O
Compound: 4-hydroxyoct-1-enoylglycine
SMILES: OC(CCCC)C\C(=N\CC(O)=O)\C=O
Compound: 4-hydroxyoct-2-enoylglycine
SMILES: OC(CCCC)/C=C/C(=O)NCC(O)=O
Compound: 4-hydroxyoct-3-enoylglycine
SMILES: O/C(/CCCC)=C\CC(=O)NCC(O)=O
Compound: 4-hydroxyoct-4-enoylglycine
SMILES: O/C(/CCC(=O)NCC(O)=O)=C\CCC
Compound: 4-hydroxyoct-5-enoylglycine
SMILES: OC(CCC(=O)NCC(O)=O)/C=C/CC
Compound: 4-hydroxyoct-6-enoylglycine
SMILES: OC(CCC(=O)NCC(O)=O)C/C=C/C
Compound: 4-hydroxyoct-7-enoylglycine
SMILES: OC(CCC(=O)NCC(O)=O)CCC=C
Compound: 5-hydroxyoct-1-enoylglycine
SMILES: OC(CC/C(=N\CC(O)=O)/C=O)CCC
Compound: 5-hydroxyoct-2-enoylglycine
SMILES: OC(CCC)C/C=C/C(=O)NCC(O)=O
Compound: 5-hydroxyoct-3-enoylglycine
SMILES: OC(CCC)/C=C/CC(=O)NCC(O)=O
Compound: 5-hydroxyoct-6-enoylglycine
SMILES: OC(CCCC(=O)NCC(O)=O)/C=C/C
Compound: 6-hydroxyoct-1-enoylglycine
SMILES: OC(CCC/C(=N\CC(O)=O)/C=O)CC
Compound: 6-hydroxyoct-2-enoylglycine
SMILES: OC(CC/C=C/C(=O)NCC(O)=O)CC
Compound: 6-hydroxyoct-4-enoylglycine
SMILES: OC(CC)/C=C/CCC(=O)NCC(O)=O
Compound: 6-hydroxyoct-5-enoylglycine
SMILES: O/C(=C\CCCC(=O)NCC(O)=O)/CC
Compound: 6-hydroxyoct-6-enoylglycine
SMILES: O/C(/CCCCC(=O)NCC(O)=O)=C\C
Compound: 7-hydroxyoct-1-enoylglycine
SMILES: OC(CCCC/C(=N\CC(O)=O)/C=O)C
Compound: 7-hydroxyoct-2-enoylglycine
SMILES: OC(CCC/C=C/C(=O)NCC(O)=O)C
Compound: 7-hydroxyoct-3-enoylglycine
SMILES: OC(CC/C=C/CC(=O)NCC(O)=O)C
Compound: 7-hydroxyoct-4-enoylglycine
SMILES: OC(C/C=C/CCC(=O)NCC(O)=O)C
Compound: 7-hydroxyoct-5-enoylglycine
SMILES: OC(\C=C\CCCC(=O)NCC(O)=O)C
Compound: 7-hydroxyoct-6-enoylglycine
SMILES: O=C(NCC(O)=O)CCCC/C=C(\O)/C
Compound: 1,3-octadienoylglycine
SMILES: O=C\C(=N/CC(O)=O)\C=C\CCCC
Compound: 1,4-octadienoylglycine
SMILES: O=C/C(=N\CC(O)=O)/C\C=C\CCC
Compound: 1,5-octadienoylglycine
SMILES: O=C\C(=N\CC(O)=O)\CC/C=C/CC
Compound: 1,6-octadienoylglycine
SMILES: O=C\C(=N\CC(O)=O)\CCC/C=C/C
Compound: 1,7-octadienoylglycine
SMILES: O=C\C(=N\CC(O)=O)\CCCCC=C
Compound: 2,4-octadienoylglycine
SMILES: O=C(NCC(O)=O)\C=C\C=C\CCC
Compound: 2,5-octadienoylglycine
SMILES: O=C(NCC(O)=O)\C=C\C/C=C/CC
Compound: 2,6-octadienoylglycine
SMILES: O=C(NCC(O)=O)\C=C\CC/C=C/C
Compound: 3,4-octadienoylglycine
SMILES: O=C(NCC(O)=O)CC=C=CCCC
Compound: 3,5-octadienoylglycine
SMILES: O=C(NCC(O)=O)C\C=C\C=C\CC
Compound: 4,5-octadienoylglycine
SMILES: O=C(NCC(O)=O)CCC=C=CCC
Compound: 4,6-octadienoylglycine
SMILES: O=C(NCC(O)=O)CC/C=C/C=C/C
Compound: 4,7-octadienoylglycine
SMILES: O=C(NCC(O)=O)CC/C=C/CC=C
Compound: 5,6-octadienoylglycine
SMILES: O=C(NCC(O)=O)CCCC=C=CC
Compound: 5,7-octadienoylglycine
SMILES: O=C(NCC(O)=O)CCC/C=C/C=C
Compound: 6,7-octadienoylglycine
SMILES: O=C(NCC(O)=O)CCCCC=C=C
Compound: 5-octenoylglycine
SMILES: O=C(NCC(O)=O)CCC/C=C/CC
Compound: 6-octenoylglycine
SMILES: O=C(NCC(O)=O)CCCC/C=C/C
Compound: 1-(4-methoxy-1-benzofuran-5-yl)ethan-1-one
SMILES: O1C2=C(C(OC)=C(C=C2)C(=O)C)C=C1
Compound: 3-hydroxy-2-(hydroxymethyl)-2-[(sulfooxy)methyl]propanoic acid
SMILES: S(OCC(CO)(CO)C(O)=O)(O)(=O)=O
Compound: (3-oxo-1-phenylpropoxy)sulfonic acid
SMILES: S(OC(C1=CC=CC=C1)CC=O)(O)(=O)=O
Compound: [3-(3-oxopropyl)phenyl]oxidanesulfonic acid
SMILES: S(OC=1C=C(CCC=O)C=CC1)(O)(=O)=O
Compound: [4-(3-oxopropyl)phenyl]oxidanesulfonic acid
SMILES: S(OC1=CC=C(CCC=O)C=C1)(O)(=O)=O
Compound: {[(2E)-3-(3-hydroxyphenyl)prop-2-en-1-yl]oxy}sulfonic acid
SMILES: S(OC\C=C\C1=CC(O)=CC=C1)(O)(=O)=O
Compound: {4-[(1E)-3-hydroxyprop-1-en-1-yl]phenyl}oxidanesulfonic acid
SMILES: S(OC1=CC=C(C=C1)/C=C/CO)(O)(=O)=O
Compound: {[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}sulfonic acid
SMILES: S(OC\C=C\C1=CC=C(O)C=C1)(O)(=O)=O
Compound: cyclic Melatonin
SMILES: O(C1=CC=2C=3CCN(C3NC2C=C1)C(=O)C)C
Compound: Balenine
SMILES: OC(=O)[C@@H](NC(=O)CCN)CC=1N=CN(C1)C
Compound: 2-[4-(sulfooxy)phenyl]propanoic acid
SMILES: S(OC1=CC=C(C(C)C(O)=O)C=C1)(O)(=O)=O
Compound: [2-hydroxy-3-(3-oxopropyl)phenyl]oxidanesulfonic acid
SMILES: S(OC=1C(O)=C(CCC=O)C=CC1)(O)(=O)=O
Compound: [1-(2-hydroxyphenyl)-3-oxopropoxy]sulfonic acid
SMILES: S(OC(C=1C(O)=CC=CC1)CC=O)(O)(=O)=O
Compound: 2-{[hydroxy(5-hydroxy-1H-indol-3-yl)methylidene]amino}acetic acid
SMILES: OC1=CC2=C(NC=C2C(=O)NCC(O)=O)C=C1
Compound: 2-{[hydroxy(6-hydroxy-1H-indol-3-yl)methylidene]amino}acetic acid
SMILES: OC1=CC=2NC=C(C2C=C1)C(=O)NCC(O)=O
Compound: 2-{[hydroxy(7-hydroxy-1H-indol-3-yl)methylidene]amino}acetic acid
SMILES: OC=1C=2NC=C(C2C=CC1)C(=O)NCC(O)=O
Compound: 2-{[hydroxy(4-hydroxy-1H-indol-3-yl)methylidene]amino}acetic acid
SMILES: OC=1C2=C(NC=C2C(=O)NCC(O)=O)C=CC1
Compound: norzolmitripan
SMILES: O1C[C@H](NC1=O)CC2=CC=3C(CCN)=CNC3C=C2
Compound: Glutamyl-Hydroxyproline
SMILES: O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](N)CCC(O)=O)C(O)=O
Compound: Hydroxyprolyl-Glutamate
SMILES: OC1CC(NC1)C(=O)NC(CCC(O)=O)C(O)=O
Compound: N6-beta-Aspartyllysine
SMILES: OC(=O)[C@@H](N)CCCCNC(=O)C[C@H](N)C(O)=O
Compound: 3-(6-hydroxy-7-methoxy-2H-1,3-benzodioxol-5-yl)propanoic acid
SMILES: O1C2=C(OC1)C(OC)=C(O)C(CCC(O)=O)=C2
Compound: 3-(7-hydroxy-6-methoxy-2H-1,3-benzodioxol-5-yl)propanoic acid
SMILES: O1C2=C(OC1)C(O)=C(OC)C(CCC(O)=O)=C2
Compound: 3-(4-hydroxy-3,5-dimethoxyphenyl)oxirane-2-carboxylic acid
SMILES: O1C(C1C(O)=O)C2=CC(OC)=C(O)C(OC)=C2
Compound: 2,3,5,7,9-Pentathiadecane 2,2-dioxide
SMILES: S(=O)(=O)(CSCSCSSC)C
Compound: {3-[(1Z)-2-methyl-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid
SMILES: S(OC=1C=C(C=CC1)/C=C(/C)\C=O)(O)(=O)=O
Compound: {4-[(1Z)-2-methyl-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid
SMILES: S(OC1=CC=C(C=C1)/C=C(/C)\C=O)(O)(=O)=O
Compound: {[(3E)-2-oxo-4-phenylbut-3-en-1-yl]oxy}sulfonic acid
SMILES: S(OCC(=O)\C=C\C1=CC=CC=C1)(O)(=O)=O
Compound: {3-[(1E)-3-oxobut-1-en-1-yl]phenyl}oxidanesulfonic acid
SMILES: S(OC=1C=C(C=CC1)/C=C/C(=O)C)(O)(=O)=O
Compound: {4-[(1E)-3-oxobut-1-en-1-yl]phenyl}oxidanesulfonic acid
SMILES: S(OC1=CC=C(C=C1)/C=C/C(=O)C)(O)(=O)=O
Compound: Arginyl-Cysteine
SMILES: SCC(NC(=O)C(N)CCCN=C(N)N)C(O)=O
Compound: Phenytoin catechol
SMILES: O=C1NC(=O)NC1(C2=CC(O)=C(O)C=C2)C3=CC=CC=C3
Compound: {4-[(1Z)-2-hydroxy-3-oxobut-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid
SMILES: S(OC1=C(OC)C=C(C=C1)/C=C(\O)/C(=O)C)(O)(=O)=O
Compound: [4-(3-acetyloxiran-2-yl)-2-methoxyphenyl]oxidanesulfonic acid
SMILES: S(OC1=C(OC)C=C(C2OC2C(=O)C)C=C1)(O)(=O)=O
Compound: 3-[3,5-dihydroxy-4-(sulfooxy)phenyl]propanoic acid
SMILES: S(OC=1C(O)=CC(CCC(O)=O)=CC1O)(O)(=O)=O
Compound: 3,5-dimethoxy-4-(sulfooxy)benzoic acid
SMILES: S(OC1=C(OC)C=C(C=C1OC)C(O)=O)(O)(=O)=O
Compound: Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid
SMILES: ClC1=C(OCC(O)CNCCCC)C=C(C=C1)C(O)=O
Compound: {2-methoxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
SMILES: S(OC=1C=C(CC2OC(=O)CC2)C=CC1OC)(O)(=O)=O
Compound: 1-methyl 3-(3,4,5,6-tetrahydroxyoxan-2-yl)methyl propanedioate
SMILES: O1C(C(O)C(O)C(O)C1O)COC(=O)CC(OC)=O
Compound: 6-[(1-carboxypropan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC(CC(O)=O)C)C(O)C(O)C(O)C1C(O)=O
Compound: 6-(3-carboxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OCCCC(O)=O)C(O)C(O)C(O)C1C(O)=O
Compound: 6-(1-carboxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC(CC)C(O)=O)C(O)C(O)C(O)C1C(O)=O
Compound: N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboximidic acid
SMILES: O1C(C1C(=O)NCCCCN)C2=CC(OC)=C(O)C=C2
Compound: Glutaminylarginine
SMILES: O=C(NC(CCCN=C(N)N)C(O)=O)C(N)CCC(=O)N
Compound: Chymopapain
SMILES: S(O)(=O)(=O)C1=CC(S(O)(=O)=O)=CC(O)=C1O
Compound: Hydroxyprolyl-Arginine
SMILES: OC1CC(NC1)C(=O)NC(CCCN=C(N)N)C(O)=O
Compound: [1-(4-methoxy-1-benzofuran-5-yl)ethoxy]sulfonic acid
SMILES: S(OC(C1=C(OC)C2=C(OC=C2)C=C1)C)(O)(=O)=O
Compound: 3-[3-methoxy-4-(sulfooxy)phenyl]oxirane-2-carboxylic acid
SMILES: S(OC1=C(OC)C=C(C2OC2C(O)=O)C=C1)(O)(=O)=O
Compound: [2-hydroxy-5-(2-hydroxy-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid
SMILES: S(OC=1C=C(CC(O)C(OC)=O)C=CC1O)(O)(=O)=O
Compound: {[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}sulfonic acid
SMILES: S(OC(CC1=CC(O)=C(O)C=C1)C(OC)=O)(O)(=O)=O
Compound: 2-hydroxy-3-[3-methoxy-4-(sulfooxy)phenyl]propanoic acid
SMILES: S(OC1=C(OC)C=C(CC(O)C(O)=O)C=C1)(O)(=O)=O
Compound: 2-hydroxy-3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid
SMILES: S(OC=1C=C(CC(O)C(O)=O)C=CC1OC)(O)(=O)=O
Compound: 3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]propanoic acid
SMILES: S(OC=1C(OC)=CC(CCC(O)=O)=CC1O)(O)(=O)=O
Compound: 2-[2-hydroxy-4-methoxy-3-(sulfooxy)phenyl]propanoic acid
SMILES: S(OC=1C(O)=C(C(C)C(O)=O)C=CC1OC)(O)(=O)=O
Compound: Hydroxyprolyl-Tryptophan
SMILES: OC1CC(NC1)C(=O)NC(CC=2C=3C(NC2)=CC=CC3)C(O)=O
Compound: {[(4E)-5-(4-methoxyphenyl)-3-oxopent-4-en-1-yl]oxy}sulfonic acid
SMILES: S(OCCC(=O)\C=C\C1=CC=C(OC)C=C1)(O)(=O)=O
Compound: {[1-(4-methoxyphenyl)-3-oxopentyl]oxy}sulfonic acid
SMILES: S(OC(CC(=O)CC)C1=CC=C(OC)C=C1)(O)(=O)=O
Compound: 2-[(4-hydroxyphenyl)methyl]-2,3-dihydro-1-benzofuran-2,3,4,6-tetrol
SMILES: O1C(O)(C(O)C=2C1=CC(O)=CC2O)CC3=CC=C(O)C=C3
Compound: 6-[3-(2H-1,3-benzodioxol-5-yl)oxiran-2-yl]-4-methoxy-5,6-dihydro-2H-pyran-2-one
SMILES: O1C(C1C2=CC=3OCOC3C=C2)C4OC(=O)C=C(OC)C4
Compound: 2-oxobrimonidine
SMILES: BrC1=C(NC=2NCCN2)C=CC=3NC(=O)C=NC31
Compound: 2-Hydroxychlorpropamide
SMILES: ClC1=CC=C(S(=O)(=O)NC(=O)NCC(O)C)C=C1
Compound: Tryptophyl-Methionine
SMILES: S(CCC(NC(=O)C(N)CC=1C=2C(NC1)=CC=CC2)C(O)=O)C
Compound: Tyrosyl-Arginine
SMILES: O=C(NC(CCCN=C(N)N)C(O)=O)C(N)CC1=CC=C(O)C=C1
Compound: 5-Hydroxyemedastine
SMILES: O(CCN1C(N2CCCN(CC2)C)=NC3=C1C=CC(O)=C3)CC
Compound: 6-Hydroxyemedastine
SMILES: O(CCN1C(N2CCCN(CC2)C)=NC3=C1C=C(O)C=C3)CC
Compound: 5,7-dihydroxy-2-(1-hydroxy-3,5-dimethoxy-4-oxocyclohex-2-en-1-yl)-4H-chromen-4-one
SMILES: OC1(CC(OC)C(=O)C(OC)=C1)C=2OC=3C(C(=O)C2)=C(O)C=C(O)C3
Compound: 1-O-Galloylfructose
SMILES: O1C(O)(C(O)C(O)C(O)C1)COC(=O)C2=CC(O)=C(O)C(O)=C2
Compound: 2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl 3,4,5-trihydroxybenzoate
SMILES: O1C(C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O)CO
Compound: 2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: O1C(OC2OC(C(O)C(O)C2O)CO)(C(O)C(O)C1CO)CO
Compound: 3-O-Galloyl-1,4-galactarolactone
SMILES: O1C(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1=O)C(O)C(O)=O
Compound: 5-O-Galloyl-1,4-galactarolactone
SMILES: O1C(C(O)C(O)C1=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=O
Compound: 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-5,6,7-trimethoxy-4H-chromen-4-one
SMILES: O1C(C2(O)C=CC(=O)C=C2)=CC(=O)C=3C1=CC(OC)=C(OC)C3OC
Compound: 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-(sulfooxy)acetic acid
SMILES: S(OC(C=1C(OC)=C(CC=C(C)C)C(O)=CC1O)C(O)=O)(O)(=O)=O
Compound: 3-Hydroxy-9-hexadecenoylcarnitine
SMILES: O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)CC(O)CCCCCC=CCCCCCC
Compound: 2,6-diamino-4-nitrotoluene
SMILES: Cc1c(N)cc(cc1N)[N+]([O-])=O
Compound: 3,4,5-trihydroxy-6-[(4,5,6-trihydroxy-2-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]oxane-2-carboxylic acid
SMILES: O(C1C(OC(O)C(O)C1O)COC2OC(C(O)C(O)C2O)C)C3OC(C(O)C(O)C3O)C(O)=O
Compound: 3,4,5-trihydroxy-6-[(2,3,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-4-yl)oxy]oxane-2-carboxylic acid
SMILES: O(C1C(O)C(OC(O)C1O)COC2OC(C(O)C(O)C2O)C)C3OC(C(O)C(O)C3O)C(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2-methyl-3-oxo-1-phenylbutan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)C1=CC=CC=C1)(C)C(=O)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-(hydroxymethyl)-3-oxo-1-phenylpropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(CO)C=O)C1=CC=CC=C1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3-hydroxyphenyl)-2-methyl-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(C)C=O)C1=CC(O)=CC=C1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(C)C=O)C1=CC=C(O)C=C1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-2-methyl-3-oxo-1-phenylpropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)(C)C=O)C1=CC=CC=C1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(2-hydroxyphenyl)-2-methyl-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(C)C=O)C=1C(O)=CC=CC1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-3-oxo-1-phenylbutyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)C(=O)C)C1=CC=CC=C1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-3-oxo-1-phenylbutan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)C1=CC=CC=C1)C(=O)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 2,6-dibromohydroquinone
SMILES: Oc1cc(Br)c(O)c(Br)c1
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(4-methoxyphenyl)-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C1=CC=C(OC)C=C1)CC=O)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 25,27-Dihydro-4,7-didehydro-7-deoxyphysalin A
SMILES: O1C23C4C5(CC(OC(=O)C5C)C3(OC(=O)C2(O)CCC6C(C4(O)C1=O)C=CC=7C6(C)C(=O)C=CC7)C)C
Compound: O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->4)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-Hex-1-enitol
SMILES: O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@@H]2[C@H](OC=C(NC(=O)C)[C@H]2O)CO)CO)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C
Compound: Pulcherosine
SMILES: O(C=1C(O)=C(C=2C=C(CC(N)C(O)=O)C=CC2O)C=C(CC(N)C(O)=O)C1)C3=CC=C(CC(N)C(O)=O)C=C3
Compound: Clozapine glucuronide
SMILES: ClC1=CC=2N=C(N3CCN(CC3)C)C=4C(N([C@H]5O[C@H]([C@H](O)[C@@H](O)[C@@H]5O)C(O)=O)C2C=C1)=CC=CC4
Compound: Lacto-N-triose I
SMILES: O1[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H](O)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]1CO
Compound: Malformin
SMILES: S1SCC2NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)C(C)C)CC(C)C)C(CC)C)C1
Compound: 7-Hydroxy-3-methoxy-1-primeverosyloxyxanthone
SMILES: O1C(C(O)C(O)C(O)C1OC=2C3=C(OC4=C(C3=O)C=C(O)C=C4)C=C(OC)C2)COC5OCC(O)C(O)C5O
Compound: 23-Hydroxyphysalolactone
SMILES: ClC1CC2C3(O)C(C(O)(CC3)C(O)(C4OC(=O)C(=C(C4O)C)C)C)(CCC2C5(C1(O)C(O)C=CC5=O)C)C
Compound: Physangulide
SMILES: O1C23C(C4C(C5C(C(CC5)C(O)(C6OC(=O)C(O)(C(O)(C6)C)C)C)(CC4)C)CC12)(C(=O)CC(O)C3O)C
Compound: 2,6-dibromophenol
SMILES: Oc1c(Br)cccc1Br
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2,3-dihydroxy-2-pentyl-1-phenylpropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)(CCCCC)CO)C1=CC=CC=C1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1,3-dihydroxy-2-pentyl-1-phenylpropan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(CCCCC)(C(O)C1=CC=CC=C1)CO)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1,3-dihydroxy-2-methyl-4-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)butan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)COC=1C2=C(OC=C2)C=C3OC(=O)C=CC13)(CO)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-5-oxo-1,7-diphenylheptyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)CCC(=O)CCC1=CC=CC=C1)C2=CC=CC=C2)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-5-oxo-1,7-diphenylheptan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(CCC(=O)CCC1=CC=CC=C1)C(O)C2=CC=CC=C2)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(4-hydroxy-5-oxo-1,7-diphenylheptan-3-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(CCC1=CC=CC=C1)C(O)C(=O)CCC2=CC=CC=C2)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-5-oxo-1,7-diphenylheptan-4-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)CCC1=CC=CC=C1)C(=O)CCC2=CC=CC=C2)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-{3,5-dihydroxy-4-[(1E)-3-methylbut-1-en-1-yl]phenyl}-2-hydroxy-2-(4-hydroxyphenyl)ethyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)C1=CC=C(O)C=C1)C2=CC(O)=C(C(O)=C2)/C=C/C(C)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-{2,6-dihydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl}-2-hydroxy-3-methylbutyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)C(C)C)C1=C(O)C=C(C=C1O)/C=C/C2=CC=C(O)C=C2)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 4-Hydroxy-17beta-estradiol-2-S-glutathione
SMILES: S(C=1C=C2[C@]3([C@@]([C@@]4([C@@]([C@@H](O)CC4)(CC3)C)[H])(CCC2=C(O)C1O)[H])[H])C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(4-{[8-(2-hydroxypropan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl]oxy}-3-methyl-4-oxobutan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(C(OC1C(OC2=C1C=3OC(=O)C=CC3C=C2)C(O)(C)C)=O)C)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: Uzarigenin 3-[xylosyl-(1->2)-rhamnoside]
SMILES: OC12C3C(C4(C(CC3)CC(OC5OC(C(O)C(O)C5OC6OCC(O)C(O)C6O)C)CC4)C)CCC1(C(CC2)C=7COC(=O)C7)C
Compound: 3,4,5-trihydroxy-6-({3-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl}oxy)oxane-2-carboxylic acid
SMILES: O(C1C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)C(OC1OCC3OC(O)C(O)C(O)C3O)C)C4OC(C(O)C(O)C4O)C
Compound: 6-{[2-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O(C1C(O)C(O)C(OC1OCC2OC(O)C(O)C(O)C2O)C)C3OC(C(O)C(O)C3OC4OC(C(O)C(O)C4O)C(O)=O)C
Compound: 6-{[6-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O(C1C(O)C(O)C(OC1OCC2OC(O)C(O)C(O)C2O)C)C3OC(C(OC4OC(C(O)C(O)C4O)C(O)=O)C(O)C3O)C
Compound: 6-({2-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5,6-trihydroxyoxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O(C1C(O)C(O)C(OC1OCC2OC(O)C(O)C(O)C2OC3OC(C(O)C(O)C3O)C(O)=O)C)C4OC(C(O)C(O)C4O)C
Compound: 6-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-2,4,5-trihydroxyoxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O(C1C(O)C(O)C(OC1OCC2OC(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C(O)C2O)C)C4OC(C(O)C(O)C4O)C
Compound: Fagopyritol B3
SMILES: O(C1[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@@H]1O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO
Compound: 3-beta-Cellobiosylcellobiose
SMILES: O(C1C(O)C(OC(C1O)CO)OC2C(O)C(O)C(OC2CO)O)C3OC(C(OC4OC(C(O)C(O)C4O)CO)C(O)C3O)CO
Compound: Nystose
SMILES: O([C@@]1(O[C@@H]([C@@H](O)[C@@H]1O)CO)CO[C@@]2(O[C@@H]([C@@H](O)[C@@H]2O)CO)CO)C[C@]3(O[C@@H]([C@@H](O)[C@@H]3O)CO)O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO
Compound: Fagopyritol A3
SMILES: O(C1[C@H](O)[C@@H](O)C(O)[C@H](O)[C@@H]1O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(4-{[8-(1,2-dihydroxypropan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl]oxy}-3-methyl-4-oxobutan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(C(OC1C(OC2=C1C=3OC(=O)C=CC3C=C2)C(O)(CO)C)=O)C)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 4-[(2-{[4-({8-[2-(acetyloxy)propan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl}oxy)-3-methyl-4-oxobutan-2-yl]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]-2-aminobutanoic acid
SMILES: S(C(C(C(OC1C(OC2=C1C=3OC(=O)C=CC3C=C2)C(OC(=O)C)(C)C)=O)C)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: {4-[(1E)-3-oxo-3-{4,5,6-trihydroxy-3-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-2-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-3-en-1-yl}prop-1-en-1-yl]phenyl}oxidanesulfonic acid
SMILES: S(OC1=CC=C(\C=C\C(=O)C2C(O)C(O)(C3OC(C(O)C(O)C3O)CO)C(O)=C(C(O)C4OCC(O)C(O)C4O)C2=O)C=C1)(O)(=O)=O
Compound: Ternatin
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3)C(O)=CC(OC)=C2OC
Compound: Phytosulfokine b
SMILES: S(OC1=CC=C(CC(NC(=O)C(NC(=O)C(N)CC2=CC=C(OS(O)(=O)=O)C=C2)C(CC)C)C(=O)NC(C(O)C)C(O)=O)C=C1)(O)(=O)=O
Compound: Guanosine triphosphate adenosine
SMILES: P(OC[C@H]1O[C@@H](N2C=3N=C(NC(=O)C3N=C2)N)C(O)C1O)(OP(OP(OC[C@H]4O[C@@H](N5C6=NC=NC(N)=C6N=C5)C(O)C4O)(O)=O)(O)=O)(O)=O
Compound: 6a, 3'-p-Dihydroxypaclitaxel
SMILES: O1C2C(OC(=O)C)(C3C(C(O)C2O)(C(=O)C(OC(=O)C)C=4C(O)(O)C(O)(C3OC(=O)C5=CC=CC=C5)CC(OC(=O)C(O)C(NC(=O)C6=CC=CC=C6)C7=CC=C(O)C=C7)C4C)C)C1
Compound: Chrysophanol 1-tetraglucoside
SMILES: O(C1C(O)C(OC(OCC2OC(OC=3C4=C(C=C(C3)C)C(=O)C5=C(C4=O)C(O)=CC=C5)C(O)C(O)C2O)C1O)CO)C6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO
Compound: Trans-2,3-dehydrododecanoyl-CoA
SMILES: S(CCNC(=O)CCNC(=O)C(O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1OP(O)(O)=O)(O)=O)(O)=O)(C)C)C(=O)\C=C\CCCCCCCCC
Compound: Thyroxine glucuronide
SMILES: IC1=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(I)=CC(OC3=C(I)C=C(C[C@H](N)C(O)=O)C=C3I)=C1
Compound: 3-Buten-1-ol
SMILES: OCCC=C
Compound: 2-Buten-1-ol
SMILES: OC/C=C/C
Compound: 2,2-Dimethyloxirane
SMILES: O1C(C1)(C)C
Compound: 3-Mercapto-2-butanol
SMILES: SC(C(O)C)C
Compound: 4-Mercapto-2-butanol
SMILES: SCCC(O)C
Compound: 2,4-Dimethylthiazole
SMILES: S1C(=NC(=C1)C)C
Compound: 4,5-Dimethylthiazole
SMILES: S1C(=C(N=C1)C)C
Compound: Thiiranepropanenitrile
SMILES: S1C(C1)CCC#N
Compound: 2-Ethylthiazole
SMILES: S1C(=NC=C1)CC
Compound: Dihydro-5-methyl-2(3H)-thiophenone
SMILES: S1C(CCC1=O)C
Compound: xi-2-Acetylthietane
SMILES: S1C(CC1)C(=O)C
Compound: Dihydro-2-methyl-3(2H)-furanthione
SMILES: SC=1CCOC1C
Compound: 4-hydroxy-2-methylbutanoic acid
SMILES: OCCC(C)C(O)=O
Compound: xi-2-Mercapto-3-methyl-1-butanol
SMILES: SC(C(C)C)CO
Compound: 4-(Methylthio)-2-butanol
SMILES: S(CCC(O)C)C
Compound: Hydroxyminaline
SMILES: OC=1C=C(NC1)C(O)=O
Compound: Monoethyl malonic acid
SMILES: O(CC)C(=O)CC(O)=O
Compound: (S)-Methylbutanethioic acid
SMILES: SC(=O)[C@H](CC)C
Compound: 1-deoxy-1-(N6-lysino)-D-fructose
SMILES: O1[C@@](O)([C@@H](O)[C@H](O)[C@H]1CO)CNCCCC[C@H](N)C(O)=O
Compound: 3,3-Dimethyl-1,2-dithiolane
SMILES: S1SCCC1(C)C
Compound: Ethyl 3-furoate
SMILES: O(CC)C(=O)C=1C=COC1
Compound: 4-methoxybenzene-1,3-diol
SMILES: O(C1=C(O)C=C(O)C=C1)C
Compound: 4-methoxybenzene-1,2-diol
SMILES: O(C1=CC(O)=C(O)C=C1)C
Compound: 5-Hydroxymethyl-2-furanoate
SMILES: O1C(=CC=C1C([O-])=O)CO
Compound: benzene-1,2,3,4-tetrol
SMILES: OC=1C(O)=C(O)C=CC1O
Compound: 5-methoxy-2-methylbenzene-1,3-diol
SMILES: O(C1=CC(O)=C(C(O)=C1)C)C
Compound: 2,3-dimethoxyphenol
SMILES: O(C=1C(OC)=CC=CC1O)C
Compound: benzene-1,2,3,4,5-pentol
SMILES: OC1=C(O)C(O)=CC(O)=C1O
Compound: 3-hydroxy-5-methoxybenzoic acid
SMILES: O(C1=CC(=CC(O)=C1)C(O)=O)C
Compound: 3,5-dimethoxybenzene-1,2-diol
SMILES: O(C=1C(O)=C(O)C=C(OC)C1)C
Compound: 3,4-dimethoxybenzene-1,2-diol
SMILES: O(C1=C(OC)C=CC(O)=C1O)C
Compound: 2,3-dimethoxybenzene-1,4-diol
SMILES: O(C=1C(OC)=C(O)C=CC1O)C
Compound: 4,5-dimethoxybenzene-1,3-diol
SMILES: O(C=1C(OC)=CC(O)=CC1O)C
Compound: difurfuryl ether
SMILES: C(OCC1=CC=CO1)C1=CC=CO1
Compound: 2-methyl-3-phenyloxirane-2-carboxylic acid
SMILES: O1C(C1C2=CC=CC=C2)(C)C(O)=O
Compound: 3-(2-hydroxy-3-methoxyphenyl)prop-2-enal
SMILES: O(C=1C(O)=C(C=CC1)C=CC=O)C
Compound: 3-(2-hydroxy-4-methoxyphenyl)prop-2-enal
SMILES: O(C1=CC(O)=C(C=C1)/C=C/C=O)C
Compound: 3-(4-methoxyphenyl)oxirane-2-carbaldehyde
SMILES: O1C(C1C=O)C2=CC=C(OC)C=C2
Compound: 1-[3-(4-hydroxyphenyl)oxiran-2-yl]ethan-1-one
SMILES: O1C(C1C(=O)C)C2=CC=C(O)C=C2
Compound: 3-hydroxy-3-methyl-4-phenylbutan-2-one
SMILES: OC(CC1=CC=CC=C1)(C)C(=O)C
Compound: 4-hydroxy-3-methyl-4-phenylbutan-2-one
SMILES: OC(C(C)C(=O)C)C1=CC=CC=C1
Compound: 3-benzyl-4-hydroxybutan-2-one
SMILES: OCC(CC1=CC=CC=C1)C(=O)C
Compound: 3-(3-hydroxyphenyl)oxirane-2-carboxylic acid
SMILES: O1C(C1C(O)=O)C2=CC(O)=CC=C2
Compound: Alline
SMILES: OC12C(N(CC1)C)NC=3C2=CC=CC3
Compound: 3-(4-methoxyphenyl)-2-oxopropanoic acid
SMILES: O(C1=CC=C(CC(=O)C(O)=O)C=C1)C
Compound: (2Z)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid
SMILES: O(C1=CC=C(C=C1)/C=C(\O)/C(O)=O)C
Compound: 3-(4-methoxyphenyl)oxirane-2-carboxylic acid
SMILES: O1C(C1C(O)=O)C2=CC=C(OC)C=C2
Compound: (2Z)-2-hydroxy-3-(3-methoxyphenyl)prop-2-enoic acid
SMILES: O(C=1C=C(C=CC1)/C=C(\O)/C(O)=O)C
Compound: 3-(3-methoxyphenyl)-2-oxopropanoic acid
SMILES: O(C=1C=C(CC(=O)C(O)=O)C=CC1)C
Compound: 2-(3,5-dimethoxyphenyl)acetic acid
SMILES: O(C1=CC(CC(O)=O)=CC(OC)=C1)C
Compound: 4-ethenyl-2,6-dimethoxybenzene-1,3-diol
SMILES: O(C1=C(O)C(=CC(OC)=C1O)C=C)C
Compound: 5-Nitro-2-propoxyaniline
SMILES: O(CCC)C1=C(N)C=C([N+]([O-])=O)C=C1
Compound: 2-(3,4-dihydroxy-5-methoxyphenyl)acetic acid
SMILES: O(C1=CC(CC(O)=O)=CC(O)=C1O)C
Compound: 2-hydroxy-2-(2-hydroxy-4-methoxyphenyl)acetic acid
SMILES: OC(C1=C(O)C=C(OC)C=C1)C(O)=O
Compound: 3-hydroxy-2,4-dimethoxybenzoic acid
SMILES: O(C1=C(C=CC(OC)=C1O)C(O)=O)C
Compound: 4-hydroxy-2,3-dimethoxybenzoic acid
SMILES: O(C=1C(OC)=C(O)C=CC1C(O)=O)C
Compound: 2,3,5-trimethoxy-6-methylphenol
SMILES: O(C=1C(=C(O)C(OC)=C(OC)C1)C)C
Compound: 1-(2,3-Dihydro-6,7-dimethyl-1H-pyrrolizin-5-yl)-2-hydroxy-1-propanone
SMILES: O=C(C=1N2C(CCC2)=C(C1C)C)C(O)C
Compound: Phenyl-Leucine
SMILES: OC(=O)[C@@H](NC1=CC=CC=C1)CC(C)C
Compound: 2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4,5,7-triol
SMILES: O1C(CC(O)C=2C1=CC(O)=CC2O)(C)C
Compound: 2-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]benzene-1,3,5-triol
SMILES: OC1=C(C/C=C(/CO)\C)C(O)=CC(O)=C1
Compound: 2-[(3,3-dimethyloxiran-2-yl)methyl]benzene-1,3,5-triol
SMILES: O1C(C1CC2=C(O)C=C(O)C=C2O)(C)C
Compound: 3-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butan-2-one
SMILES: OC(CC1=CC(OC)=C(O)C=C1)C(=O)C
Compound: 4-(3,4-dihydroxy-5-methoxyphenyl)butan-2-one
SMILES: O(C1=CC(CCC(=O)C)=CC(O)=C1O)C
Compound: 4-(2,4-dihydroxy-5-methoxyphenyl)butan-2-one
SMILES: O(C=1C=C(CCC(=O)C)C(O)=CC1O)C
Compound: 4-(2,4-dihydroxy-3-methoxyphenyl)butan-2-one
SMILES: O(C=1C(O)=C(CCC(=O)C)C=CC1O)C
Compound: 1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butan-2-one
SMILES: O(C=1C=C(CCC(=O)CO)C=CC1O)C
Compound: 4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butan-2-one
SMILES: OC(C1=CC(OC)=C(O)C=C1)CC(=O)C
Compound: 2-[(3,3-dimethyloxiran-2-yl)methyl]-5-methoxybenzene-1,3-diol
SMILES: O1C(C1CC2=C(O)C=C(OC)C=C2O)(C)C
Compound: 7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4,5-diol
SMILES: O1C(CC(O)C=2C1=CC(OC)=CC2O)(C)C
Compound: 4-(4-hydroxy-3,5-dimethoxyphenyl)butan-2-one
SMILES: O(C1=CC(CCC(=O)C)=CC(OC)=C1O)C
Compound: 2-hydroxy-3,4,5-trimethoxybenzoic acid
SMILES: O(C=1C(OC)=C(O)C(=CC1OC)C(O)=O)C
Compound: 6-hydroxy-2,3,4-trimethoxybenzoic acid
SMILES: O(C=1C(OC)=C(OC)C=C(O)C1C(O)=O)C
Compound: 3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-hydroxypropanal
SMILES: O1C2=C(OC1)C(OC)=C(OC)C(C(O)CC=O)=C2
Compound: 3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propanoic acid
SMILES: O1C2=C(OC1)C(OC)=C(OC)C(CCC(O)=O)=C2
Compound: 3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-2-hydroxypropanal
SMILES: O1C2=C(OC1)C(OC)=C(OC)C(CC(O)C=O)=C2
Compound: [3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)oxiran-2-yl]methanol
SMILES: O1C(C1CO)C=2C(OC)=C(OC)C=3OCOC3C2
Compound: 3-(4,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propanoic acid
SMILES: O1C2=C(OC)C(CCC(O)=O)=CC(OC)=C2OC1
Compound: fumagillin(1-)
SMILES: [C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)OC(/C=C/C=C/C=C/C=C/C(=O)[O-])=O
Compound: (6S)-3,3-dimethyl-5,6-dihydro-4H-pyridine-2,6-dicarboxylate
SMILES: C1[C@H](N=C(C(C1)(C)C)C(=O)[O-])C(=O)[O-]
Compound: glycerol dibiphytanyl glycerol tetraether
SMILES: [C@@H]1(OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCOC[C@H](OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCOC1)C)C)C)C)C)C)CO)C)C)C)C)C)C)CO
Compound: (6S)-3,3-dimethylpiperidinium-2,6-dicarboxylate
SMILES: C1[C@H]([NH2+]C(C(C1)(C)C)C(=O)[O-])C(=O)[O-]
Compound: (2S)-5,5-dimethylpiperidinium-2-carboxylate
SMILES: C1[C@H]([NH2+]CC(C1)(C)C)C(=O)[O-]
Compound: (1R,4R,5S)-acoradiene
SMILES: [C@]12(CCC(=CC1)C)[C@H](CC[C@H]2C)C(=C)C
Compound: dimethyloxirane-2-carboxylic acid
SMILES: O1C(C1C(O)=O)(C)C
Compound: 1,2-octadienoylglycine
SMILES: OC(=O)CNC(CCCCC)=C=C=O
Compound: Corchorusoside E
SMILES: OC12C3C(C4(C(O)(CC3)CC(OC5OC(C(OC6OC(C(OC7OC(C(O)C(O)C7O)CO)C(O)C6O)CO)C(O)C5)C)CC4)CO)CCC1(C(CC2)C=8COC(=O)C8)C
Compound: androst-5-ene-3alpha,16beta,17beta-triol
SMILES: [H][C@@]12C[C@H](O)[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](O)CC[C@]12C
Compound: [2-hydroxy-3-(3-hydroxyprop-1-en-1-yl)phenyl]oxidanesulfonic acid
SMILES: C1=CC(C=CCO)=C(C(=C1)OS(O)(=O)=O)O
Compound: {[3-(2,5-dihydroxyphenyl)prop-2-en-1-yl]oxy}sulfonic acid
SMILES: C(=C/C1=CC(=CC=C1O)O)\COS(=O)(=O)O
Compound: [4-(3-hydroxyprop-1-en-1-yl)phenyl]oxidanesulfonic acid
SMILES: C(=C/C1=CC=C(C=C1)OS(O)(=O)=O)\CO
Compound: {[3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}sulfonic acid
SMILES: C(=C/C1=CC=C(C=C1)O)\COS(O)(=O)=O
Compound: [4-(4-hydroxy-3-oxobut-1-en-1-yl)-2-methoxyphenyl]oxidanesulfonic acid
SMILES: COC=1C=C(/C=C/C(CO)=O)C=CC1OS(O)(=O)=O
Compound: 3,5,6,7-tetrahydroxy-2-(3-methoxyphenyl)-8aH-chromen-8a-yl
SMILES: COC1=CC=CC(=C1)C2=C(C=C3[C](C=C(C(=C3O)O)O)O2)O
Compound: 3,5,7-trihydroxy-2-(3-hydroxy-5-methoxyphenyl)-5H-chromen-5-yl
SMILES: COC1=CC(=CC(=C1)O)C2=C(C=C3[C](C=C(C=C3O2)O)O)O
Compound: [2-methoxy-4-(3-oxobut-1-en-1-yl)phenyl]oxidanesulfonic acid
SMILES: O=C(/C=C/C=1C=CC(=C(C1)OC)OS(O)(=O)=O)C
Compound: 2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid
SMILES: C/C(=C\CC=1C(=CC(=C(CC(=O)O)C1OC)O)O)/COS(O)(=O)=O
Compound: [4-(3-oxo-3-{2,3,4-trihydroxy-5-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}propyl)phenyl]oxidanesulfonic acid
SMILES: C=1C=C(C=CC1CCC(C=2C(C(C(C3C(C(C(CO3)O)O)O)O)=C(C(C2O)(C4C(C(C(C(CO)O4)O)O)O)O)O)=O)=O)OS(O)(=O)=O
Compound: [(3,4,5-trihydroxy-6-{1,2,6-trihydroxy-3-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-5-[3-(4-hydroxyphenyl)propanoyl]-4-oxocyclohexa-2,5-dien-1-yl}oxan-2-yl)methoxy]sulfonic acid
SMILES: C=1C=C(C=CC1CCC(C=2C(C(C(C3C(C(C(CO3)O)O)O)O)=C(C(C2O)(C4C(C(C(C(COS(O)(=O)=O)O4)O)O)O)O)O)=O)=O)O
Compound: {4,5-dihydroxy-2-[hydroxy({2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl})methyl]oxan-3-yl}oxidanesulfonic acid
SMILES: C=1C=C(C=CC1CCC(C=2C(C(C(C3C(C(C(CO3)O)O)OS(O)(=O)=O)O)=C(C(C2O)(C4C(C(C(C(CO)O4)O)O)O)O)O)=O)=O)O
Compound: {3,5-dihydroxy-2-[hydroxy({2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl})methyl]oxan-4-yl}oxidanesulfonic acid
SMILES: C=1C=C(C=CC1CCC(C=2C(C(C(C3C(C(C(CO3)O)OS(O)(=O)=O)O)O)=C(C(C2O)(C4C(C(C(C(CO)O4)O)O)O)O)O)=O)=O)O
Compound: {4,5-dihydroxy-6-[hydroxy({2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl})methyl]oxan-3-yl}oxidanesulfonic acid
SMILES: C=1C=C(C=CC1CCC(C=2C(C(C(C3C(C(C(CO3)OS(O)(=O)=O)O)O)O)=C(C(C2O)(C4C(C(C(C(CO)O4)O)O)O)O)O)=O)=O)O
Compound: ({2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}(3,4,5-trihydroxyoxan-2-yl)methoxy)sulfonic acid
SMILES: C=1C=C(C=CC1CCC(C=2C(C(C(C3C(C(C(CO3)O)O)O)OS(O)(=O)=O)=C(C(C2O)(C4C(C(C(C(CO)O4)O)O)O)O)O)=O)=O)O
Compound: [4,5-dihydroxy-2-(hydroxymethyl)-6-{1,2,6-trihydroxy-3-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-5-[3-(4-hydroxyphenyl)propanoyl]-4-oxocyclohexa-2,5-dien-1-yl}oxan-3-yl]oxidanesulfonic acid
SMILES: C=1C=C(C=CC1CCC(C=2C(C(C(C3C(C(C(CO3)O)O)O)O)=C(C(C2O)(C4C(C(C(C(CO)O4)OS(O)(=O)=O)O)O)O)O)=O)=O)O
Compound: [3,5-dihydroxy-2-(hydroxymethyl)-6-{1,2,6-trihydroxy-3-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-5-[3-(4-hydroxyphenyl)propanoyl]-4-oxocyclohexa-2,5-dien-1-yl}oxan-4-yl]oxidanesulfonic acid
SMILES: C=1C=C(C=CC1CCC(C=2C(C(C(C3C(C(C(CO3)O)O)O)O)=C(C(C2O)(C4C(C(C(C(CO)O4)O)OS(O)(=O)=O)O)O)O)=O)=O)O
Compound: [4,5-dihydroxy-6-(hydroxymethyl)-2-{1,2,6-trihydroxy-3-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-5-[3-(4-hydroxyphenyl)propanoyl]-4-oxocyclohexa-2,5-dien-1-yl}oxan-3-yl]oxidanesulfonic acid
SMILES: C=1C=C(C=CC1CCC(C=2C(C(C(C3C(C(C(CO3)O)O)O)O)=C(C(C2O)(C4C(C(C(C(CO)O4)O)O)OS(O)(=O)=O)O)O)=O)=O)O
Compound: {4-[(1E)-3-oxo-3-{2,3,4-trihydroxy-5-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-1-en-1-yl}prop-1-en-1-yl]phenyl}oxidanesulfonic acid
SMILES: C=1C=C(C=CC1\C(\[H])=C(/[H])\C(C=2C(C(C(C3C(C(C(CO3)O)O)O)O)C(C(C2O)(C4C(C(C(C(CO)O4)O)O)O)O)O)=O)=O)OS(O)(=O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3,6-dioxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexa-1,4-dien-1-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: C=1C=C(C=CC1\C(\[H])=C(/[H])\C(C=2C(C(=C(C(C2OC3C(C(C(C(CO)O3)O)O)O)=O)O)SCC(/C(=N/CC(=O)O)/O)\N=C(\CCC(C(=O)O)N)/O)=O)=O)O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(5R)-5,10,11,14,16-pentahydroxy-5,9,11,13,13-pentamethyl-2-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12-oxo-1-azacyclohexadec-1(16)-en-4-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: CC1CCC[C@](C)(C(CC(/C(/C)=C\C2=CSC(C)=N2)N=C(CC(C(C)(C)C(C(C)(C1O)O)=O)O)O)SCC(/C(=N/CC(=O)O)/O)/N=C(\CCC(C(=O)O)N)/O)O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({4,10,11,14,16-pentahydroxy-5,9,11,13,13-pentamethyl-2-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12-oxo-1-azacyclohexadec-1(16)-en-5-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: CC1CCCC(C)(C(CC(/C(/C)=C\C2=CSC(C)=N2)N=C(CC(C(C)(C)C(C(C)(C1O)O)=O)O)O)O)SCC(/C(=N/CC(=O)O)/O)/N=C(\CCC(C(=O)O)N)/O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(5R)-5,9,10,14,16-pentahydroxy-5,9,11,13,13-pentamethyl-2-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12-oxo-1-azacyclohexadec-1(16)-en-4-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: C\C(=C\C1=CSC(C)=N1)\C2CC([C@@](C)(CCCC(C)(C(C(C)C(C(C)(C)C(CC(=N2)O)O)=O)O)O)O)SCC(/C(=N/CC(=O)O)/O)/N=C(\CCC(C(=O)O)N)/O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({4,9,10,14,16-pentahydroxy-5,9,11,13,13-pentamethyl-2-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12-oxo-1-azacyclohexadec-1(16)-en-5-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: C\C(=C\C1=CSC(C)=N1)\C2CC(C(C)(CCCC(C)(C(C(C)C(C(C)(C)C(CC(=N2)O)O)=O)O)O)SCC(/C(=N/CC(=O)O)/O)/N=C(\CCC(C(=O)O)N)/O)O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(5R)-5,10,14,15,16-pentahydroxy-5,9,11,13,13-pentamethyl-2-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12-oxo-1-azacyclohexadec-1(16)-en-4-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: CC1CCC[C@](C)(C(CC(/C(/C)=C\C2=CSC(C)=N2)N=C(C(C(C(C)(C)C(C(C)C1O)=O)O)O)O)SCC(/C(=N/CC(=O)O)/O)/N=C(\CCC(C(=O)O)N)/O)O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({4,10,14,15,16-pentahydroxy-5,9,11,13,13-pentamethyl-2-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12-oxo-1-azacyclohexadec-1(16)-en-5-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: CC1CCCC(C)(C(CC(/C(/C)=C\C2=CSC(C)=N2)N=C(C(C(C(C)(C)C(C(C)C1O)=O)O)O)O)O)SCC(/C(=N/CC(=O)O)/O)/N=C(\CCC(C(=O)O)N)/O
Compound: (12R)-15-amino-13-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-3,7,12-trihydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enoic acid
SMILES: NC(CC([C@](CCCC(C(C(C(C(C(CC(=O)O)O)(C)C)=O)C)O)C)(C)O)SCC(/C(=N/CC(=O)O)/O)/N=C(/CCC(C(=O)O)N)\O)/C(=C/C1=CSC(=N1)C)/C
Compound: 15-amino-12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-3,7,13-trihydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enoic acid
SMILES: NC(CC(C(CCCC(C(C(C(C(C(CC(=O)O)O)(C)C)=O)C)O)C)(C)SCC(/C(=N/CC(=O)O)/O)/N=C(/CCC(C(=O)O)N)\O)O)/C(=C/C1=CSC(=N1)C)/C
Compound: 2-(4-hydroxy-3-methylbut-2-en-1-yl)benzene-1,3,5-triol
SMILES: OC/C(=C/CC1=C(C=C(C=C1O)O)O)/C
Compound: 2-(4-hydroxy-3-methylbut-2-en-1-yl)-5-methoxybenzene-1,3-diol
SMILES: OC/C(=C/CC1=C(C=C(C=C1O)OC)O)/C
Compound: 3,3'-O-dimethylquercetin
SMILES: C=12OC(=C(C(C1C(=CC(=C2)[O-])O)=O)OC)C3=CC(=C(C=C3)O)OC
Compound: quercetin 3',4'-dimethyl ether(2-)
SMILES: COC1=CC=C(C=C1OC)C1=C([O-])C(=O)C2=C(O)C=C([O-])C=C2O1
Compound: 7-O-methylmyricetin 5-olate
SMILES: C=12OC(=C(C(C1C(=CC(=C2)OC)[O-])=O)O)C3=CC(=C(C(=C3)O)O)O
Compound: 3,3'-O-dimethylmyricetin 7-olate
SMILES: C1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC(=C(C(=C3)O)O)OC)O)[O-]
Compound: 7,4'-O-dimethylkaempferol 3-olate
SMILES: C12=C(OC(C3=CC=C(OC)C=C3)=C(C1=O)[O-])C=C(OC)C=C2O
Compound: 7,4'-O-dimethylquercetin 3-olate
SMILES: C12=C(OC(C3=CC(=C(OC)C=C3)O)=C(C1=O)[O-])C=C(OC)C=C2O
Compound: 7,3',5'-O-trimethylmyricetin 3-olate
SMILES: C1=C(C=C(C2=C1OC(=C(C2=O)[O-])C3=CC(=C(C(=C3)OC)O)OC)O)OC
Compound: 3',4',5'-O-trimethylmyricetin 3,7-diolate
SMILES: C1=C(C=C(C2=C1OC(=C(C2=O)[O-])C3=CC(=C(C(=C3)OC)OC)OC)O)[O-]
Compound: 7,3',4',5'-O-tetramethylmyricetin 3-olate
SMILES: C1=C(C=C(C2=C1OC(=C(C2=O)[O-])C3=CC(=C(C(=C3)OC)OC)OC)O)OC
Compound: 3-O-methylmyricetin 7-olate
SMILES: C1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC(=C(C(=C3)O)O)O)O)[O-]
Compound: 3-O-methylkaempferol 7-olate
SMILES: C12=C(OC(C3=CC=C(O)C=C3)=C(C1=O)OC)C=C([O-])C=C2O
Compound: 3,4'-O-dimethylkaempferol 7-olate
SMILES: C12=C(OC(C3=CC=C(OC)C=C3)=C(C1=O)OC)C=C([O-])C=C2O
Compound: 3,3',5'-O-trimethylmyricetin 7-olate
SMILES: C=1(C2=CC(=C(C(=C2)OC)O)OC)OC3=C(C(=O)C1OC)C(O)=CC(=C3)[O-]