mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=C[C@@H]([C@](C=C1)(C(=O)[O-])O)O</smiles> is the (1R,6S)-enantiomer of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate. It is a conjugate base of a (1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is an enantiomer of a (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate.
The molecule <smiles>Nc1ccc(cc1)[As](O)([O-])=O</smiles> is the conjugate base of arsenilic acid. It is also related to or classified as organoarsonic acid anion.
The molecule <smiles>O(CC(CCCCCC)CCCC)S([O-])(=O)=O</smiles> is an organosulfate oxoanion that is the conjugate base of 2-butyloctyl hydrogen sulfate, obtained by deprotonation of the sulfate group. Major microspecies at pH 7.3. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](/C(=C/C3=[NH+]/C(=C(\\C4=[NH+][C@H]([C@@H]([C@@]4(C)CCC(=O)[O-])CC(=O)[O-])[C@]5([C@@]([C@@H](C1=[NH+]5)CCC(=O)[O-])(C)CC(=O)[O-])C)/C)/[C@H](C3(C)C)CCC(=O)[O-])/N2)CCC(=O)[O-])(C)CC(=O)[O-]</smiles> is a precorrin carboxylic acid anion that is the tetraanionic form of hydrogenobyrinic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a hydrogenobyrinic acid. It is a conjugate acid of a hydrogenobyrinate(6-).
The molecule <smiles>[H][C@@]12CC[C@@H]3C[C@]1([C@H](OC(C)=O)C3=C)C(=O)OC[C@]21CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@H]1C=O</smiles> is Maoesin F. It has the role of metabolite. It is also related to or classified as delta-lactone .
The molecule <smiles>COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)c(CC=C(C)C)c1</smiles> is A para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3 and hydroxy groups at positions 2', 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has the role of antineoplastic agent. It has the role of Aspergillus metabolite. It is also related to or classified as phenols . It is also related to or classified as dimethoxybenzene, para-terphenyl.
The molecule <smiles>CNc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is guanosine with the hydrogen on the amine at position N-2 substituted with a methyl group. It has the role of metabolite. It is also related to or classified as methylguanosine.
The molecule <smiles>CCOC(=O)C1=C(N2C(=CC(=N2)C3=CC=C(C=C3)C(C)(C)C)N=C1)N</smiles> is 7-amino-2-(4-tert-butylphenyl)-6-pyrazolo[1,5-a]pyrimidinecarboxylic acid ethyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O</smiles> is a lipid A oxoanion arising from deprotonation of the phosphate OH groups of palmitoyllipid A; major species at pH 7.3. It is a conjugate base of a palmitoyllipid A.
The molecule <smiles>OC(=O)[C@H](OC(=O)\C=C\C1=CC=C(O)C(O)=C1)[C@@H](OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O</smiles> is chicoric acid. It has the role of geroprotector. It has the role of HIV-1 integrase inhibitor. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A beta-L-Fucp-(1->3)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-galactose. It is also related to or classified as beta-L-Fucp-(1->3)-D-Galp .
The molecule <smiles>CCCCCCCCCC/C=C/C1=CC2=C(C=C1)OCO2</smiles> is a member of the class of benzodioxoles that is 1,3-benzodioxole in which the hydrogen at position 5 has been replaced by a dodec-1-en-1-yl group. It has a role as a plant metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of benzodioxoles and an olefinic compound.
The molecule <smiles>CCC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1CC2=CN=CC=C2)CO)C3=CC=CC=C3</smiles> is N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylpropanamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCC(CCCC(=O)[O-])OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a monocarboxylic acid anion that is the conjugate base of 5-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-[(9Z)-hexadecenoyloxy]octadecanoic acid.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(=O)CCC=CCC=CCC=CCC=CCC</smiles> is 3-oxo-(6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA(4-). It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>COc1cc2oc3c(OC)c(cc(OC)c3c2cc1O)-c1ccc(O)c(CC=C(C)C)c1</smiles> is A member of the class of dibenzofurans that is 3,6,9-trimethoxydibenzo[b,d]furan-2-ol substituted by a 4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl substituent at position 3. It has been isolated from Aspergillus taichungensis. It has the role of antineoplastic agent. It has the role of Aspergillus metabolite. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, dibenzofurans.
The molecule <smiles>CNCCc1ccc(O)cc1</smiles> is N-methyltyramine. It has the role of mouse metabolite. It is also related to or classified as tyramines.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C</smiles> is the nucleotide-sugar oxoanion which is the dianion formed from dTDP-4-acetamido-4,6-dideoxy-D-galactose by deprotonation of the two phosphate OH groups. It is a conjugate base of a dTDP-4-acetamido-4,6-dideoxy-D-galactose.
The molecule <smiles>C=1(C=C(C(=C(C1C)O)C=O)CC(CCCCCCCCC)=O)O</smiles> is A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3 and 6 have been replaced by a methyl and 2-oxoundecyl groups, respectively. It has the role of Aspergillus metabolite. It is also related to or classified as ketone . It is also related to or classified as dihydroxybenzaldehyde .
The molecule <smiles>COC(CN(C(C1=CC=C(C=C1)Cl)C(=O)NC2CCCCC2)C(=O)CCl)OC</smiles> is 2-[(2-chloro-1-oxoethyl)-(2,2-dimethoxyethyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(C=3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)=CC=CC2)COC(=O)C</smiles> is Echioidinin 2'-(6''-acetylglucoside). It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)CC[C@@H](O)C(C)(C)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O</smiles> is 3alpha,6beta-dihydroxy-7,17-dioxo-ent-abieta-15(16)-ene. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C(CO)C(=O)[O-]</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxypropionic acid. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-hydroxypropionic acid.
The molecule <smiles>C1=CC(=CC=C1C(=C(Cl)Cl)C2=C(C(=C(C=C2)Cl)O)O)Cl</smiles> is a member of monochlorobenzenes, a member of catechols and a chlorophenylethylene. It has a role as a mouse metabolite.
The molecule <smiles>S([C@@]1(NC(=O)[C@@](OC)(CO)NC1=O)CC=2C3=C(C=CC=C3)NC2)C</smiles> is Chetocochliodin D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)CO)O)O</smiles> is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the anomeric configuration of the reducing-end N-acetyl-D-glucosamine residue is beta. It has a role as an epitope.
The molecule <smiles>NC(=O)CCC(=O)C(O)=O</smiles> is 2-oxoglutaramic acid. Its functional parent is glutaramic acid. It is a conjugate acid of 2-oxoglutaramate. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>CCCCCCCC/C=C\\CCOS(=O)(=O)O</smiles> is a sulfuric ester obtained by the formal condensation of (3Z)-dodec-3-en-1-ol with sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z)-dodec-3-en-1-yl sulfate.
The molecule <smiles>COc1cc2oc3c(OC)c(cc(OC)c3c2cc1OC)-c1ccc(O)c(CC=C(C)C)c1</smiles> is A member of the class of  dibenzofurans that is 1,4,7,8-tetramethoxydibenzo[b,d]furan substituted by a 4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl substituent at position 3. It has been isolated from Aspergillus taichungensis. It has the role of antineoplastic agent. It has the role of Aspergillus metabolite. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, dibenzofurans.
The molecule <smiles>C/C(=N\\OCC1=CC=CC=C1/C(=N\\OC)/C(=O)NC)/C=C/C2=C(C=CC=C2Cl)Cl</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-{2-[({(E)-[(3E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}(methoxyimino)acetic acid with the amino group of methylamine. A broad-spectrum fungicide. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, a monocarboxylic acid amide, an olefinic compound, a dichlorobenzene, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Biochanin A 7-O-rutinoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4(C)[C@@H](O)CC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](OC(C)=O)C(=O)[C@]3(C1)[C@H](O)C2=C</smiles> is Maoesin E, (rel)-. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>CC1=CN=C(C=N1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3</smiles> is an N-sulfonylurea that is glyburide in which the (5-chloro-2-methoxybenzoyl group is replaced by a (5-methylpyrazin-2-yl)carbonyl group. An oral hypoglycemic agent, it is used in the treatment of type 2 diabetes mellitus. It has a role as a hypoglycemic agent, an EC 2.7.1.33 (pantothenate kinase) inhibitor and an insulin secretagogue. It is a N-sulfonylurea, a member of pyrazines, an aromatic amide and a monocarboxylic acid amide.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N</smiles> is an adenosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. It is involved in the transportation of chemical energy during metabolic pathways. It has a role as a nutraceutical, a micronutrient, a fundamental metabolite and a cofactor. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-triphosphate. It is a conjugate acid of an ATP(3-).
The molecule <smiles>C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(CCO)CO)CCC=C2C(=O)O)C</smiles> is a diterpenoid that is 3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid substituted by methyl groups at positions 5, 6 and 8a and a 5-hydroxy-3-(hydroxymethyl)pentyl group at position 5 (the 4aR,5S,6R,8aR stereoisomer). It is isolated from the whole plant of Ballota limbata (Syn.Otostegia limbata) and acts as a lipoxygenase inhibitor. It has a role as a metabolite and a lipoxygenase inhibitor. It is a monocarboxylic acid, a diterpenoid, a diol, a carbobicyclic compound and a member of octahydronaphthalenes.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccs1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of thiophene-2-carboxylic acid. Its functional parent is coenzyme A. Its functional parent is thiophene-2-carboxylic acid. It is a conjugate acid of thiophene-2-carbonyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C\\C=C(/C)\\C=C\\C1=C(CCCC1(C)C)C</smiles> is the 11-cis-isomer of retinyl palmitate. It has a role as a human metabolite. It derives from an 11-cis-retinol.
The molecule <smiles>[H][C@]1(CC2=CC(=O)C(=O)C=C2N1)C(O)=O</smiles> is the L-enantiomer of dopachrome. It has the role of mouse metabolite. It is a conjugate acid of L-dopachromate. It is also related to or classified as dopachrome .
The molecule <smiles>OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O</smiles> is A  quinolone that is quinolin-4(1H)-one bearing cyclopropyl, carboxylic acid, fluoro and piperazin-1-yl substituents at positions 1, 3, 6 and 7, respectively. It has the role of antimicrobial agent. It has the role of antiinfective agent. It has the role of xenobiotic. It has the role of antibacterial drug. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It has the role of topoisomerase IV inhibitor. It has the role of DNA synthesis inhibitor. It has the role of environmental contaminant.   It is also related to or classified as aminoquinoline . It is also related to or classified as quinolone, quinolinemonocarboxylic acid, N-arylpiperazine, cyclopropanes, quinolone antibiotic, fluoroquinolone antibiotic.
The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of 2',3,4,4',6'-pentahydroxychalcone via a glycosidic linkage. It derives from a 2',3,4,4',6'-pentahydroxychalcone. It is a conjugate acid of a 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside(1-).
The molecule <smiles>COc1cc(-c2ccc(O)cc2)c(OC)c2oc3cc(O)c(O)cc3c12</smiles> is A member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by methoxy groups at positions 6 and 9, hydroxy groups at positions 2 and 3 and a phenolic group at position 7. It has been isolated from Aspergillus taichungensis. It has the role of Aspergillus metabolite. It is also related to or classified as catechols . It is also related to or classified as aromatic ether, dibenzofurans.
The molecule <smiles>[H]C(=C([H])C(=O)CC([O-])=O)C([O-])=O</smiles> is an  oxo dicarboxylate that is the conjugate base of 4-oxohex-2-enedioic acid. It is also related to or classified as oxo dicarboxylate.
The molecule <smiles>O(C1C(O)C(OC(C1O)C)OCC2OC(OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(OC)=C(O)C=C5)C(O)C(O)C2O)C6OC(C(O)C(O)C6O)C</smiles> is Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=CCC[C@]2([C@H]1C[C@H](CC2)C(C)(C)O)C</smiles> is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-3 and C-4. It has a role as a plant metabolite and a volatile oil component. It is a eudesmane sesquiterpenoid, a member of octahydronaphthalenes and a tertiary alcohol.
The molecule <smiles>CC(C)(C)OC(=O)NC1=CC=CC(=N1)CO/N=C(/C2=CC=CC=C2)\\C3=NN=NN3C</smiles> is an oxime O-ether that is the (Z)-oxime derivative of 1-methyl-1H-tetrazol-5-yl phenyl ketone in which the hydrogen of the hydroxy group has been replaced by the N-tert-butoxycarbonyl derivative of a [6-(Boc-amino)pyridin-2-yl]methyl group. It is a novel fungicide developed for use on cereals. It has a role as an antifungal agrochemical. It is a carbamate ester, a member of tetrazoles, a member of pyridines, an oxime O-ether and a carbamate fungicide.
The molecule <smiles>OC(=O)COc1ccc(Cl)cc1Cl</smiles> is A chlorophenoxyacetic acid that is phenoxyacetic acid in which the ring hydrogens at postions 2 and 4 are substituted by chlorines. It has the role of defoliant. It has the role of synthetic auxin. It has the role of agrochemical. It has the role of phenoxy herbicide. It has the role of EC 1.1.1.25 (shikimate dehydrogenase) inhibitor. It has the role of environmental contaminant. It is a conjugate acid of (2,4-dichlorophenoxy)acetate.  It is also related to or classified as dichlorobenzene . It is also related to or classified as chlorophenoxyacetic acid.
The molecule <smiles>[H][C@@]12C[C@@]3(C(=O)C1=C)[C@@]([H])(C=C2)[C@]12CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)[C@]3(O)OC2</smiles> is Maoesin D. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>CC(C)[C@H]\\1CC[C@]2(/C1=C\\C[C@]([C@@H]3[C@@H](C[C@H]([C@H]3C2)CO)O)(C)O)C</smiles> is a diterpenoid characterized by a 5-8-5 dodecahydrodicyclopenta[a,d]cyclooctene fused-ring system, with a single double bond and one isopropyl, two hydroxy, one hydroxymethyl and two methyl substituents. It has a role as an EC 3.1.1.5 (lysophospholipase) inhibitor and a bacterial metabolite. It is a diterpenoid, a carbotricyclic compound, a tertiary alcohol, a secondary alcohol and a primary alcohol.
The molecule <smiles>NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1</smiles> is A tripeptide composed of L-pyroglutamyl, L-histidyl and L-prolinamide residues joined in sequence. It has the role of human metabolite.  It is also related to or classified as tripeptide . It is also related to or classified as peptide hormone.
The molecule <smiles>CCCNC(=O)N1CC2(C1)[C@@H]([C@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C4</smiles> is (2S,3R)-2-(hydroxymethyl)-3-phenyl-N-propyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC(=C(C=C1C(=O)OC2=CC(=CC(=C2C(=O)O)O)O)O)[O-]</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid. It is a conjugate base of a 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid.
The molecule <smiles>[Na+].Nc1ccc(cc1)[As](O)([O-])=O</smiles> is sodium arsanilate. It has the role of antisyphilitic drug. It is also related to or classified as organic sodium salt, organoarsonic acid salt.
The molecule <smiles>[O-]C(=O)CC(=O)Nc1ccccc1C([O-])=O</smiles> is N-malonylanthranilate. Its functional parent is anthranilate. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CC(CCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is heptanoic acid in which one of the hydrogens at position 6 is replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a heptanoic acid.
The molecule <smiles>COc1cc(-c2ccc(O)c(CC=C(C)C)c2)c(OC)c2oc3cc(O)c(O)cc3c12</smiles> is A member of the class of  dibenzofurans that is candidusin A substituted by a prenyl group at position 3 of the phenyl ring substituent. It has been isolated from Aspergillus taichungensis. It has the role of antineoplastic agent. It has the role of Aspergillus metabolite. Its functional parent is candidusin A. It is also related to or classified as catechols . It is also related to or classified as aromatic ether, dibenzofurans.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Apigenin 7-neohesperidoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12C[C@@H](O)[C@@]3([H])[C@]45CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@](O)(OC5)[C@]3(C1)C(=O)C2=C</smiles> is Maoesin C. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)O</smiles> is a monomethoxyflavone that is scutellarein methylated at position 6. It has a role as an apoptosis inducer, an anti-inflammatory agent, an antioxidant, an anticonvulsant, an antineoplastic agent and a plant metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from a scutellarein.
The molecule <smiles>COC1=CC=CC(=C1)C(=O)NC2=C(NC3=CC(=C(C=C32)OC)OC)C(=O)OC</smiles> is 5,6-dimethoxy-3-[[(3-methoxyphenyl)-oxomethyl]amino]-1H-indole-2-carboxylic acid methyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C[C@@]12CC[C@@H]([C@]1([C@H](CC3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)OC(=O)CC(C)(CC(=O)NC(CC5=CC=CC=C5)C(=O)OC)O)O)C)O)C)[C@H]6CC[C@@H](O[C@@H]6O)C(C)(C)O</smiles> is a tetracyclic triterpenoid isolated from Tricholoma saponaceum. It has a role as a plant metabolite. It is a triterpenoid, a tetracyclic triterpenoid, a tetrol, a methyl ester and a secondary carboxamide.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is N-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 2,2,2-trifluoro-N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC</smiles> is a member of the class of quinazolines that is quinazolin-4-one substituted at positions 2, 3 and 6 by propoxy, propyl and iodo groups respectively. A fungicide with the potential to control powdery mildew in a range of crops including cereals and grapes. It has a role as an antifungal agrochemical. It is a member of quinazolines, an organoiodine compound and an aromatic ether.
The molecule <smiles>O(C=1C=C(NC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(=CC1O)C(O)=O)C</smiles> is Avenanthramide 2. It is also related to or classified as alkaloid . It is also related to or classified as benzamides.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 10 prenyl units; major species at pH 7.3. It is a conjugate base of a 3-decaprenyl-4,5-dihydroxybenzoic acid.
The molecule <smiles>COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)c(O)c1</smiles> is A para-terphenyl that is the 3-hydroxy derivative of  terphenyllin. It has been isolated from Aspergillus taichungensis. It has the role of Aspergillus metabolite. Its functional parent is terphenyllin. It is also related to or classified as catechols . It is also related to or classified as dimethoxybenzene, para-terphenyl.
The molecule <smiles>O[C@@H](CS([O-])(=O)=O)C([O-])=O</smiles> is an organosulfonate oxoanion that results from the deprotonation of the carboxylic and sulfonic acid functions of (R)-3-sulfolactic acid. It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C)[C@@H]5OC[C@@H](O)C(O)[C@H]5O</smiles> is Quercetin 3-xylosyl-(1->2)-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.