mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@]12C[C@H]3[C@H](O3)[C@]4([C@@H]1[C@@H]([C@@H]5[C@]6(C2=CC(=O)O[C@@H]6[C@](C)(CS(=O)(=O)C)O)O5)OC4=O)C</smiles> is a diterpenoid that is a organic heterohexacyclic compound consisting of lactone and epoxide ring systems. It is isolated from Podocarpus macrophyllus. It has a role as a metabolite. It is a diterpenoid, a gamma-lactone, a delta-lactone, an epoxide, a sulfone, a tertiary alcohol and an organic heterohexacyclic compound.
The molecule <smiles>CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)O</smiles> is a 1,3-diglyceride in which both acyl groups are specified as octanoyl. It has a role as a Brassica napus metabolite and an excipient. It derives from an octanoic acid.
The molecule <smiles>C([C@H](C=O)O)S(=O)(=O)O</smiles> is a 3-sulfolactaldehyde in which the stereocentre at position 3 has R-configuration. It is a conjugate acid of a L-3-sulfolactaldehyde(1-).
The molecule <smiles>C1=CC=CC(=C1C(=O)O)C=2OC(=CC2)/C=C/3\C(N(N=C3C4=CC=CC=C4)C5=CC=C(C=C5)C(C)(C)C)=O</smiles> is 2-[5-[(Z)-[1-(4-Tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid. It has the role of anticoronaviral agent. It is also related to or classified as diarylheptanoid.
The molecule <smiles>[H]C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is A doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-formyl-L-glutamic acid. Its functional parent is L-glutamate(2-). It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>[H]C(=O)N[C@@H](CC([O-])=O)C([O-])=O</smiles> is A doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-formyl-L-aspartic acid. Its functional parent is L-aspartate(2-). It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)CNC(C)(C)C</smiles> is the di-4-toluate ester of (+-)-N-tert-butylnoradrenaline (colterol). A pro-drug for colterol, a beta2-adrenergic receptor agonist, bitolterol is used as its methanesulfonate salt for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema. It has the role of beta-adrenergic agonist. It has the role of bronchodilator agent. It has the role of anti-asthmatic drug. It has the role of prodrug.  It is also related to or classified as carboxylic ester . It is also related to or classified as secondary alcohol .  It is also related to or classified as diester . It is also related to or classified as ethanolamines, secondary amino compound.
The molecule <smiles>CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)n1ccc(N)nc1=O)C(N)=N</smiles> is A blasticidin that is an antibiotic obtained from Streptomyces griseochromogene. It has the role of fungicide. It has the role of antimicrobial agent. It has the role of protein synthesis inhibitor. It has the role of bacterial metabolite. It is also related to or classified as blasticidin, antibiotic antifungal agent.
The molecule <smiles>C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)OC5=C(C=C(C=C5O)O)O)O)O)O)O</smiles> is a phlorotannin that is eckol in which the hydroxy group at position 7 is replaced by a 2,4,6-trihydroxyphenoxy group. Isolated from the marine brown alga, Ecklonia cava, it exhibits antioxidant activity. It has a role as a metabolite, an antioxidant and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It is a phlorotannin and an aromatic ether. It derives from an eckol and a phloroglucinol.
The molecule <smiles>CC(CCCCCCCCCCCCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is henicosanoic acid in which one of the hydrogens at position 20 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, a secondary alcohol and a straight-chain saturated fatty acid. It derives from a henicosanoic acid. It is a conjugate acid of a 20-hydroxyhenicosanoate.
The molecule <smiles>CC(CC(C(=O)O)N)C(F)(F)F</smiles> is a leucine derivative in which one of its methyl groups is replaced by trifluoromethyl. It is a leucine derivative, an organofluorine compound and a non-proteinogenic alpha-amino acid. It derives from a leucine.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3OC(C(O)C(O)C3O)CO)C=CC(C4OC=5C(CC4O)=C(O)C=C(O)C5)=C2)CO</smiles> is Catechin 3',4'-diglucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1C2=C(C(C=C1C)=O)C(=C3C(=CC(=CC3=C2)OC)O)[O-]</smiles> is A phenolate anion obtained by deprotonation of the 5-hydroxy group of rubrofusarin. It is the major microspecies at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (8S,9S,10S)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>C1=CC=C(C=C1)S(=O)(=O)NCC23C=CC(O2)C4C3C(=O)N(C4=O)C5=CC=C(C=C5)Cl</smiles> is N-[[2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindol-4-yl]methyl]benzenesulfonamide. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC=C([NH3+])C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 2-aminobut-2-enoic acid; major species at pH 7.3. It is a conjugate acid of 2-aminobut-2-enoate. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>[H][C@@]12CC[C@H](C)C[C@@]1([H])[C@@H](CC[C@@H]2C)C(C)C</smiles> is A sesquiterpene consisting of decalin having two methyl substituents at the 1- and 6-positions, an isopropyl substituent at the 4-position and (1S,4S,4aS,6S,8aS)-configuration. It is also related to or classified as sesquiterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2/C(/[C@](C(=CO2)C(=O)OC)([H])CC(=O)OCCC=3C=CC(=C(C3)O)O)=C/C</smiles> is A secoiridoid glycoside that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the anomeric hydroxy group at position 2 has been converted into its beta-D-glucoside and the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2S,3E,4S stereoisomer). The most important phenolic compound present in olive cultivars. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of antihypertensive agent. It has the role of radical scavenger. It has the role of nutraceutical. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of NF-kappaB inhibitor. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as methyl ester .  It is also related to or classified as catechols .  It is also related to or classified as diester . It is also related to or classified as pyrans, secoiridoid glycoside.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,3-diglyceride with both acyl groups specified as oleoyl. It is a 1,3-diglyceride, a dioleoylglycerol and a diacylglycerol (18:1/0:0/18:1). It derives from an oleic acid.
The molecule <smiles>C1=CC2=C(C(=C1)O)C(=O)O[C@@H]2[C@@H](C3=CC=C(C=C3)O)O</smiles> is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a (R)-hydroxy(4-hydroxyphenyl)methyl group at position 3. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is an isobenzofuranone, a gamma-lactone, a member of phenols and a secondary alcohol.
The molecule <smiles>N#[O+]</smiles> is a monovalent inorganic cation resulting from the removal of the unpaired electron from nitric oxide. It is a nitrogen oxide and a monovalent inorganic cation.
The molecule <smiles>[H]C12CC3(C)C(=O)C4(C)CC5C(=O)OCC35C1(CCC1([H])C2(C)C=CC(=O)OC1(C)C)C4</smiles> is A meroterpenoid with formula C25H32O5. It is isolated from the fungus Aspergillus stellatus. It has the role of marine metabolite. It has the role of Aspergillus metabolite. It is also related to or classified as gamma-lactone . It is also related to or classified as cyclic ketone, epsilon-lactone, organic heterohexacyclic compound, meroterpenoid.
The molecule <smiles>CSCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(O)=O</smiles> is A tetrapeptide composed of L-aspartic acid, two L-methionine units, and a L-cysteine joined in sequence by peptide linkages. Its functional parent is L-methionine. Its functional parent is L-aspartic acid. Its functional parent is L-cysteine. It is also related to or classified as tetrapeptide .
The molecule <smiles>COC1=CC=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O</smiles> is 2-[[3-(4-methoxyphenyl)-1-oxoprop-2-enyl]amino]benzoic acid. Its functional parent is anthranilic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides, amidobenzoic acid.
The molecule <smiles>C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1</smiles> is an antifungal macrolactone antibiotic, obtained from Diheterospora chlamydosporia and Chaetomium chiversii that inhibits protein tyrosine kinase and heat shock protein 90 (Hsp90). It has the role of metabolite. It has the role of antifungal agent. It has the role of tyrosine kinase inhibitor.  It is also related to or classified as epoxide . It is also related to or classified as phenols .  It is also related to or classified as enone . It is also related to or classified as macrolide antibiotic, cyclic ketone, monochlorobenzenes.
The molecule <smiles>[H][C@]1(C[C@@H]2CC[N@H+]1C[C@]2(O)C=C)[C@H](O)c1ccnc2ccc(OC)cc12</smiles> is an organic cation that is the conjugate acid of 3-hydroxyquinine, formed via protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of 3-hydroxyquinine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C</smiles> is N-[(4S,7R,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC[C@H](O)[C-]1OC(=O)C(=O)C1=O</smiles> is an organic anion and the conjugate base of L-dehydroascorbic acid, arising from deprotonation of the acidic C2-position. It is also related to or classified as organic anion.
The molecule <smiles>NC(=O)NC(N)=O</smiles> is A member of the class of condensed ureas that is the compound formed by the condensation of two molecules of urea; the parent compound of the biuret group of compounds. Used as a non-protein nitrogen source in ruminant feed. It is also related to or classified as condensed ureas.
The molecule <smiles>CC(C)C1=CC=C(C=C1)C(=O)[O-]</smiles> is a cumate that is the conjugate base of p-cumic acid. It has a role as a plant metabolite. It is a conjugate base of a p-cumic acid.
The molecule <smiles>C[N+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC)C</smiles> is a tembetarine obtained by methylation of the tertiary amino function of (R)-reticuline. It has a role as a plant metabolite. It is a benzylisoquinoline alkaloid and a tembetarine. It derives from a (S)-reticuline. It is an enantiomer of a (R)-tembetarine.
The molecule <smiles>CC(C)CCCCCCCCNS(=O)(=O)O</smiles> is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (9-methyldecyl) group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (9-methyldecyl)sulfamate.
The molecule <smiles>C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4</smiles> is A sesquiterpene lactone obtained from sweet wormwood, Artemisia annua, which is used as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria. It has the role of antimalarial. It has the role of plant metabolite. It is also related to or classified as organic peroxide, sesquiterpene lactone.
The molecule <smiles>CCOC(=O)C1=NN(C(=O)C2=C(SC=C21)N)C3=CC=CC=C3C</smiles> is 5-amino-3-(2-methylphenyl)-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid ethyl ester. It is also related to or classified as organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1=CC=C(C(C(C[C@@H](C(=O)O)N)=O)=C1)NC(=O)[H]</smiles> is N-formyl-L-kynurenine. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is L-kynurenine. It is also related to or classified as N-formylkynurenine . It is also related to or classified as non-proteinogenic L-alpha-amino acid, non-proteinogenic amino acid derivative.
The molecule <smiles>CCCCC[C@H]1CCC(=O)O1</smiles> is gamma-nonanolactone. Its functional parent is nonanoic acid. It is also related to or classified as butan-4-olide.
The molecule <smiles>[C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@@H](C[C@H]1O)O)C/C=C\CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F2beta, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>C(\CCC=C(C)C)(=C/COC(C=1C=CC=CC1)=O)/C</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of benzoic acid with the hydroxy group of geraniol. It has the role of fragrance. It has the role of plant metabolite. Its functional parent is geraniol. Its functional parent is benzoic acid. It is also related to or classified as monoterpenoid, benzoate ester, olefinic compound.
The molecule <smiles>OC[C@@H](COP(O)(=O)OC[C@H](CO)O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the secondary hydroxy groups of (S,S)-glycero-1-phospho-1'-glycerol. Its functional parent is oleic acid. It is a conjugate acid of (S,S)-2-oleoylglycero-1-phospho-1'-glycerol(1-). It is also related to or classified as glycerophosphoglycerols.
The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)[O-])NC(=O)CCN</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of carnosine, obtained by deprotonation of the carboxy group. It is a conjugate base of a carnosine and a carnosine zwitterion.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](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)[NH3+])O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose; major microspecies at pH 7.3. It is a conjugate base of a dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose.
The molecule <smiles>C1=CC(=C(C(=C1C(=O)O)C(=O)O)[O-])[O-]</smiles> is dicarboxylate anion of 3,4-dihydroxyphthalic acid; major species at pH 7.3. It derives from a phthalate(2-). It is a conjugate base of a 3,4-dihydroxyphthalic acid.
The molecule <smiles>OC(CCCCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is [12]-Gingerol.  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, beta-hydroxy ketone.
The molecule <smiles>[Cl-].O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H](O)C1</smiles> is delphinidin-3-O-arabinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=CC=C(C=C1)C=CC(=O)N2CCC3=CC=CC=C3C2</smiles> is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenyl)-2-propen-1-one. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O</smiles> is a deoxy hexoside, an anthracycline, an anthracycline antibiotic, an aminoglycoside, a member of tetracenequinones, a member of p-quinones, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an Escherichia coli metabolite. It is a conjugate base of a doxorubicin(1+). It derives from a hydride of a tetracene.
The molecule <smiles>OC[C@@H](COP(O)(=O)OC[C@H](CO)OC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A 1,1'-lysobisphosphatidic acid in which both acyl groups are specified as oleoyl. Its functional parent is oleic acid. It is a conjugate acid of (S,S)-bis-(2-oleoylglycero)-1-phosphate(1-). It is also related to or classified as 1,1'-lysobisphosphatidic acid .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a glucotriose consisting of alpha-D-glucopyranose in which the hydroxy groups at 2 and 3 have each been converted into the corresponding beta-D-glucopyranosyl derivatives.
The molecule <smiles>C/C/1=C\\C[C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C2=C</smiles> is a germacranolide that is (3aR,5E,9E,11aS)-2,3,3a,4,7,8,11,11a-octahydrocyclodeca[b]furan substituted by an oxo group, methylidene group, methyl group and methyl group at positions 2,3,6 and 10, respectively. It has a role as a plant metabolite. It derives from an 8alpha-hydroxygermacra-1(10),4,11(13)-trien-12-oate.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a dipeptide composed of L-glutamic acid and L-tyrosine joined by a peptide linkage. It has a role as a human metabolite. It is a dipeptide, a secondary carboxamide, a dicarboxylic acid, a primary amino compound and a member of phenols. It derives from a L-glutamic acid and a L-tyrosine. It is a conjugate acid of a gamma-Glu-Tyr(1-).
The molecule <smiles>CCCCC[C@@H](O)CC(O)=O</smiles> is the (R)-enantiomer of 3-hydroxyoctanoic acid; an important building block in the biomedical and pharmaceutical fields. It is also related to or classified as 3-hydroxyoctanoic acid . It is also related to or classified as (3R)-3-hydroxy fatty acid .
The molecule <smiles>CC1=CC(=CC/2=C1NC=C(\C2=N\C=3C=CC=C(C3)OC)C(=N)O)S(C4=CC=CC(=C4)C(NC5=CC=C(C#CCCCNC[C@](C=6C=CC(=C7C6C=CC(=N7)O)O)([H])O)C=C5)=O)(=O)=O</smiles> is gS-5759, a novel bifunctional phosphodiesterase 4 inhibitor and long-acting beta 2-adrenoceptor agonist in preclinical animal species. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A tetrapeptide composed of L-proline, two L-valine units and L-proline joined in sequence by peptide linkages. Its functional parent is L-valine. Its functional parent is L-proline. It is also related to or classified as tetrapeptide .
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)CC4CC4</smiles> is N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-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>CC(=CC1=CC=CC=C1)C=NNC(=O)C2=CN=CC=C2</smiles> is N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>IC=1C=CC(CC(C(O)=O)N)=CC1</smiles> is A phenylalanine derivative that is phenylalanine carrying an iodo group at position 4 on the benzene ring.  It is also related to or classified as organoiodine compound . It is also related to or classified as phenylalanine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>C1CC(C1)C(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> is cyclobutyl-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC(=C(C=C1C(=O)O)C(=O)O)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)O)N)S(=O)(=O)O</smiles> is a fluorescent dye of absorption wavelength 555 nm and emission wavelength 565 nm, derived from a 3,6-diaminoxanthene-4,5-disulfate. It has a role as a fluorochrome.
The molecule <smiles>C1=CC=C(C=C1)C(=O)NCC(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of N-benzoylglycine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N-benzoylglycine.
The molecule <smiles>C1=CC(=CC=C1CCC(=O)O)O</smiles> is a hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position. It has a role as a plant metabolite. It derives from a propionic acid. It is a conjugate acid of a phloretate.
The molecule <smiles>CC(=CCC1=C2C(=C(C3=C1OC4=CC(=C(C=C4C3=O)O)O)O)C=CC(O2)(C)C)C</smiles> is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by hydroxy groups at positions 5, 8 and 9, geminal methyl groups at position 2 and a prenyl group at position 12. Isolated from Garcinia lancilimba, it exhibits inhibitory effects on human cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol and a member of pyranoxanthones.
The molecule <smiles>C1=2C(OC(C3=CC=C(O)C(=C3)OC)=CC1=O)=C(C([O-])=CC2)O</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CC(C)[C@@H]1CC\C(C)=C\CC[C@](C)(O)\C=C\1</smiles> is A 1(10),5-germacradien-4-ol in which the hydroxy group has S-configuration. It has the role of plant metabolite. It is also related to or classified as 1(10),5-germacradien-4-ol .
The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-39684. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC\C=C/C=C/O\C=C\C=C/CCCCCCCC(O)=O</smiles> is A divinyl ether fatty acid that is (9Z,11E,14E,16Z)-nonadeca-9,11,14,16-tetraenoic acid in which the methylene group at position 13 has been replaced by oxygen. It has the role of plant metabolite. It is a conjugate acid of etherolenate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as divinyl ether fatty acid.