mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC(=O)CC[C@@]1([C@@]2([C@]([C@]3(C([C@]4([C@@](CC3)(CC[C@H]([C@@H]4C)C)C)[H])=CC2)C)(CC[C@H]1C(C)=C)C)[H])C</smiles> is A tetracyclic triterpenoid with formula C30H40O2 that is isolated from the roots of Gentiana dahurica and Gentiana macrophylla. It has the role of plant metabolite. It is also related to or classified as monocarboxylic acid, tetracyclic triterpenoid, olefinic compound.
The molecule <smiles>OC(=O)CC(N)CC1=CC=CC=C1</smiles> is DL-beta-Homophenylalanine. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1CC(=O)[C@@H]([C@H]1CC(=O)[O-])C/C=C\\CCO</smiles> is a 5-oxo monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a jasmonate(1-). It is a conjugate base of a 12-hydroxyjasmonic acid.
The molecule <smiles>O=C1[C@@H](NC([C@H](C)NC(CCC(F)(F)F)=O)=O)C2=CC=CC=C2C3=C(N=CC=C3)N1CCO</smiles> is crenigacestat (LY3039478) is an orally active Notch and g-secretase inhibitor, with an IC50 of 1 nM in most of the tumor cell lines tested. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC([C@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> is 28-nortyphasterol. It is also related to or classified as a C27-steroid . It is also related to or classified as phytosteroid, 3alpha-sterol, 22-hydroxy steroid, 23-hydroxy steroid, 6-oxo steroid.
The molecule <smiles>CC(=O)NCCCNCCCC=O</smiles> is the N-(3-acetamidopropyl)-derivative of 4-aminobutanal. It is a monocarboxylic acid amide and an alpha-CH2-containing aldehyde. It is a conjugate base of a N-(3-acetamidopropyl)-4-ammoniobutanal.
The molecule <smiles>[Os]</smiles> is osmium atom. It is also related to or classified as iron group element atom, platinum group metal atom.
The molecule <smiles>Cc1cc2nc(N)n(CCCCC(O)=O)c2cc1C</smiles> is A 2-aminobenzimidazole having methyl substituents at the 5- and 6-positions and a 5-carboxypentyl group at the 1-position. It has the role of epitope. It is also related to or classified as dimethylbenzimidazole, monocarboxylic acid.
The molecule <smiles>[C@H]([C@H]([C@@H]([C@H](/C=C/CCCCCC[C@@H](CCCCCC)O)OC(=O)C)O)O)(C(=O)[O-])[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as alpha-amino-acid zwitterion .
The molecule <smiles>C(CC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@H](C/C=C\C/C=C\CC)O)([O-])=O</smiles> is A docosanoid anion that is the conjugate base of (7R,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.    It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as docosanoid anion, hydroxy fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>O=C1C=CO[C@]2([C@]1([C@@H]3C(=C[C@@H](C)C[C@@H]3OC(=O)[C@H]([C@@H](O)/C(=C/C=C/C(=C/C=C/C(=O)O)/C)/C)C)C=C2)C)C</smiles> is Calbistrin E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O(C=1C(CCNCC=2C(OC)=CC=CC2)=CC(OC)=C([N+]([O-])=O)C1)C</smiles> is Benzeneethanamine, 2,5-dimethoxy-N-((2-methoxyphenyl)methyl)-4-nitro-. It is also related to or classified as aromatic ether, C-nitro compound.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino decasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->6)]-alpha-D-Man group and at position 6 by a beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->4)]-[beta-D-GlcNAc-(1->6)]-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide, amino decasaccharide.
The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(O)O)CO/C=C\CCCCCCCCCCCCCCCC</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphate in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and oleoyl respectively. Its functional parent is oleic acid. It is a conjugate acid of 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate(2-). It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphate .
The molecule <smiles>[SH3+]</smiles> is a sulfur hydride, a sulfonium compound and an onium cation. It is a conjugate acid of a hydrogen sulfide.
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/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is trianion of trans,poly-cis-decaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a trans,poly-cis-decaprenyl diphosphate.
The molecule <smiles>C(C=1C(OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)=C(C)C(OC)=C2C1C(OC2=O)O)O</smiles> is 5-O-farnesylcyclopolic acid. Its functional parent is cyclopolic acid. It is also related to or classified as 2-benzofurans.
The molecule <smiles>C[NH2+][C@@H](C)C([O-])=O</smiles> is zwitterionic form of N-methyl-L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C(=O)(C(CCl)N)O</smiles> is A chloroalanine obtained by replacement of one of the methyl hydrogens of alanine by a chloro group.  It is also related to or classified as organochlorine compound . It is also related to or classified as chloroalanine, non-proteinogenic alpha-amino acid.
The molecule <smiles>CC1=C(C=CC(=C1C=2CCON2)S(C)(=O)=O)C(C=3C=NN(C)C3O)=O</smiles> is an aromatic ketone that is phenyl 1H-pyrazol-4-yl ketone in which the pyrazolyl group is substituted at positions 1 and 5 by methyl and hydroxy groups, respectively, and in which the phenyl group is substituted at positions 2, 3, and 4 by methyl, 4,5-dihydro-1,2-oxazol-3-yl, and methylsulfonyl groups, respectively. A potent inhibitor of 4-hydroxyphenylpyruvate dioxygenase (HPPD) that is rapily metabolised by corn to non-active substances, it is used as a herbicide for the treatment of broadleaf weeds. It has the role of carotenoid biosynthesis inhibitor. It has the role of herbicide. It has the role of agrochemical. It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is also related to or classified as sulfone . It is also related to or classified as isoxazoles . It is also related to or classified as aromatic ketone, pyrazolone.
The molecule <smiles>C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(/[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@H]([C@@H](C)[C@H](C[C@@H]1CC[C@@](O1)(C)[C@H]2CC[C@@](O2)(C)[C@@H](C)O)O)O)\\O</smiles> is a very long-chain fatty acid that is docosa-10,16-dienoic acid which is substituted by methyl groups at positions 4, 6, 8, 12, 14, 18 and 20, by hydroxy groups at positions 11, 19 and 21, and by a (2',5-dimethyloctahydro-2,2'-bifuran-5-yl)ethanol group at position 21. An ionophore produced by Streptomyces conglobatus, it is used in research to raise the intracellular level of Ca(2+) and as a research tool to understand Ca(2+) transport across biological membranes. It has a role as a metabolite and a calcium ionophore. It is an enol, a cyclic ether, a very long-chain fatty acid and a polyunsaturated fatty acid.
The molecule <smiles>C(\C=C\C=C\[C@H]([C@@H](O)C/C=C\C/C=C\CC)O)=C\C/C=C\CCC([O-])=O</smiles> is A docosanoid anion that is the conjugate base of (13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.    It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as docosanoid anion, hydroxy fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)COS(=O)(=O)O)O)NC(=O)C)COS(=O)(=O)O)O)O)O)O)O</smiles> is a linear amino trisaccharide comprising alpha-L-fucose, 6-O-sulfo-beta-D-galactose and N-acetyl-6-O-sulfo-beta-D-glucosamine residues linked sequentially (1->2) and (1->3). It is an amino trisaccharide, an oligosaccharide sulfate and a glucosamine oligosaccharide.
The molecule <smiles>O=C/1N(O)C(=O)C(CC2=CC=CC=C2)=N\C1=C/C3=CC=CC=C3</smiles> is Sclerominol. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, alpha-L-arabinopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic bonds. It is a member of acetamides and an amino trisaccharide.
The molecule <smiles>CN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3.C(C(C(=O)O)O)C(=O)O</smiles> is the malate salt of almotriptan. It has a role as a vasoconstrictor agent, a serotonergic agonist and a non-steroidal anti-inflammatory drug. It contains an almotriptan.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> is 3-dehydro-6alpha-hydroxy-28-norteasterone. It is also related to or classified as a C27-steroid .     It is also related to or classified as 3-oxo steroid . It is also related to or classified as phytosteroid, 6alpha-hydroxy steroid, 22-hydroxy steroid, 23-hydroxy steroid.
The molecule <smiles>CCCCC(=O)CC</smiles> is A dialkyl ketone with butyl and ethyl as the two alkyl groups. It has the role of metabolite. It has the role of biomarker. It is also related to or classified as dialkyl ketone .
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@]3(O)C1CC[C@]1(O)C[C@H](CC[C@]21C=O)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)c1ccc(=O)oc1</smiles> is hellebrin. Its functional parent is hellebrigenin. It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)CO)O)O</smiles> is an amino disaccharide consisting of an beta-D-glucose residue having an N-acetyl-beta-D-glucosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylglucose derivative.
The molecule <smiles>N1(C2=C(C=CC=C2)C(C=C1/C=C/CCCCCCC)=O)O</smiles> is A hydroxylamine that is N-hydroxyquinolin-4-one in which the hydrogen at position 2 has been replaced by a (1E)-non-1-en-1-yl group. It is the most active agent produced by Pseudomonas aeruginosa that modulates the growth and virulence of Staphylococcus aureus; the corresponding Z isomer is inactive. It has the role of antibacterial agent. It has the role of bacterial metabolite. It is also related to or classified as quinolone, hydroxylamines, organic heterobicyclic compound, olefinic compound.
The molecule <smiles>[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)O</smiles> is A sesquiterpenoid with antimicrobial properties. It has the role of antimicrobial agent.   It is also related to or classified as secondary alcohol . It is also related to or classified as spiro-epoxide, sesquiterpenoid.
The molecule <smiles>S([C@]1(NC(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](O)C=CC3)CC4=CC=CC=C4)C</smiles> is Phomazine B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC(=O)c1ccc(cc1)S(O)(=O)=O</smiles> is A sulfobenzoic acid in which the sulfonic acid and carboxylic acid groups are in a para-relationship. Its functional parent is benzoic acid. It is a conjugate acid of 4-sulfobenzoate(1-). It is a conjugate acid of 4-sulfonatobenzoate(2-). It is also related to or classified as sulfobenzoic acid.
The molecule <smiles>C(=C/C=1C=CC(C(C1)=O)=O)\C2=CC(=CC(=C2)O)O</smiles> is piceatannolquinone. Its functional parent is piceatannol. It is also related to or classified as 1,2-benzoquinones .
The molecule <smiles>C(=O)(C1=CC(=C(C=C1O)O)C(C)C)N2CC3=C(C2)C=CC(=C3)CN4CCN(CC4)C</smiles> is A member of the class of isoindoles that is isoindole in which the amino group has been acylated by a 2,4-dihydroxy-5-isopropylbenzoyl group and in which position 5 of the isoidole moiety has been substituted by a (4-methylpiperazin-1-yl)methyl group. A second-generation Hsp90 inhibitor. It has the role of antineoplastic agent. It has the role of Hsp90 inhibitor. It is also related to or classified as tertiary carboxamide . It is also related to or classified as benzamides, isoindoles, resorcinols, N-alkylpiperazine.
The molecule <smiles>CC[NH+](CC)CCOC(=O)C1(CCCCC1)C2CCCCC2.[Cl-]</smiles> is the hydrochloride salt of dicyclomine. An anticholinergic, it is used to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has a role as an antispasmodic drug and a muscarinic antagonist. It contains a dicyclomine.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC([C@]2(CC(C1)=O)[H])=O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> is 6-dehydro-28-norteasterone. It is also related to or classified as a C27-steroid . It is also related to or classified as phytosteroid, 22-hydroxy steroid, 23-hydroxy steroid, 6-oxo steroid.
The molecule <smiles>NC1(CC1)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid consisting of cyclopropane having amino and carboxy substituents both at the 1-position. It has the role of ethylene releasers. It has the role of plant metabolite. Its functional parent is cyclopropanecarboxylic acid. It is a conjugate acid of 1-aminocyclopropanecarboxylate. It is also related to or classified as monocarboxylic acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is trianin of (1R,2R,3R)-prephytoene diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[N+](C)(C)CCP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is CMP-2-trimethylaminoethylphosphonate. Its functional parent is (2-aminoethyl)phosphonic acid. It is also related to or classified as nucleotide 2-aminoethylphosphonate.
The molecule <smiles>Cl.CC1=C(O)C(CO)=C(CO)C=N1</smiles> is the hydrochloride salt of pyridoxine. It is also related to or classified as vitamin B6, hydrochloride.
The molecule <smiles>CC1=C(OC(=C(C1=O)C)OC)CC/C(=C/C(=C/C(=C/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C)/C)/C)/C</smiles> is a member of the class of 4-pyranones that is 2-methoxy-3,5-dimethylpyran-4-one which is substituted at position 6 by a [(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraen-1-yl] group. The immediate precursor of the Streptomyces spectabilis metabolite spectinabilin. It has a role as a bacterial metabolite. It is a member of 4-pyranones, a C-nitro compound, a polyketide and a ketene acetal.
The molecule <smiles>C(CCC/C=C\CCCCCCCC(=O)[O-])CCC</smiles> is A monounsaturated fatty acid anion that is the conjugate base of (9Z)-heptadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as monounsaturated fatty acid anion .
The molecule <smiles>O=C1OC[C@]2([C@H]3[C@@]([C@H](C(=C)CC3)CO[C@@H](C(=O)OC)[C@@H](C(=O)OC[C@]4([C@H]5[C@@]([C@@H](CO[C@H]([C@@H]1CC(=O)OC)C(=O)OC)C(=C)CC5)(CCC4)C)C)CC(=O)O)(CCC2)C)C</smiles> is Cryptoporic acid J. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C(CP(=O)(O)O)[C@@H](C(=O)O)N</smiles> is a non-proteinogenc L-alpha-amino acid that is L-alpha-aminobutyric acid in which one of the hydrogens of the terminal methyl group has been replaced by a dihydroxy(oxido)-lambda(5)-phosphanyl group. It is a potent and selective agonist for the group III metabotropic glutamate receptors (mGluR4/6/7/8). It has a role as a metabotropic glutamate receptor agonist. It is a non-proteinogenic L-alpha-amino acid and a member of phosphonic acids.
The molecule <smiles>C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)[O-])CO)O)O)O)(CO)O</smiles> is an organic anion that is the major structure of apiin at pH 7.3. It is a conjugate base of an apiin.
The molecule <smiles>C1[C@@H](C[C@]2([C@]([C@@H]1C)([C@H]([C@](C=C2)(/C(/C)=C/C)[H])/C(/[O-])=C/3\C([C@@H](NC3=O)C[C@@](C(=O)[O-])(C)O)=O)[H])[H])C</smiles> is based on the structure elucidated in pmid:26360642 for sch 210972 as it is synthesized from the same precursor as described in pmid:25885659. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>N1([C@@]2([C@@]3(C4=C1C=CC=C4)[C@@H](C5[C@@H]([N+]6([C@]2(C[C@H]5[C@@H]([C@H]6O)CC)[H])C)C3)O)[H])C</smiles> is major species at pH 7.3. It is also related to or classified as quaternary ammonium ion .  It is also related to or classified as hemiaminal . It is also related to or classified as monoterpenoid indole alkaloid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O</smiles> is a branched amino tetrasaccharide consisting of a linear trisaccharide of beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-D-galactosamine residues linked sequentially (1->3) and (1->6), to the N-acetyl-D-galactosamine residue of which is also linked (1->3) a further beta-D-galactose residue. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(SC[C@@H](C(O)=O)C)=O</smiles> is A monocarboxylic acid that is isobutyric acid in which a hydrogen of one of the methyl groups has been replaced by an acetylthio group (the R enantiomer). It is an important intermediate for the preparation of various angiotensin-converting enzyme inhibitors such as captopril and alacepril.  It is also related to or classified as thioacetate ester . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C=3C(NC2)=CC=CC3)CC=4C=5C(NC4)=CC=CC5</smiles> is the L-Trp-L-Trp cyclic dipeptide is a structural moiety containing an indole diketopiperazine (DKP) scaffold. It is also related to or classified as 2,5-diketopiperazines .  It is also related to or classified as dipeptide . It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>O=C1C2=C(O)C3=C(C[C@@](O)(C(O)C)CC3)C(=C2C(=O)C=4C1=C(OC)C=CC4)O</smiles> is 7-deoxy-13-dihydrodaunomycinon. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C(CC(=O)OC[C@@H](C(=O)O)N)C(=O)O</smiles> is a dicarboxylic acid monoester obtained by formal condensation of one of the carboxy groups of succinic acid with the side-chain hydroxy group of L-serine. It is an intermediate in the biosynthesis of the amino acid cysteine in fungi and bacteria. It has a role as an EC 2.5.1.48 (cystathionine gamma-synthase) inhibitor. It is a L-serine derivative, an amino dicarboxylic acid and a hemisuccinate. It is a conjugate acid of an O-succinyl-L-serinate(1-).
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of dodecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of a dodecanedioyl-CoA.
The molecule <smiles>OC1=CC2=NCCC2=CC1=O</smiles> is A member of the class of indolones that is 3,5-dihydro-2H-indole substituted by an oxo group at position 5 and a hydroxy group at position 6.  It is also related to or classified as enol . It is also related to or classified as indolones, hydroxyindoles.
The molecule <smiles>CC1=NCCc2c1[nH]c1cc(O)ccc21</smiles> is A harmala alkaloid in which the harman skeleton is hydroxy-substituted at C-7 and has been reduced across the 3,4 bond. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor. It has the role of algal metabolite. It is also related to or classified as harmala alkaloid.
The molecule <smiles>C1=CC=C(C=C1)C2=CC=C(C=C2)C(C3=CC=CC=C3)N4C=CN=C4</smiles> is a member of the class of imidazoles carrying an alpha-(biphenyl-4-yl)benzyl substituent at position 1. It is a member of imidazoles and a member of biphenyls.
The molecule <smiles>O\N=C(/[S-])Cc1ccccc1</smiles> is conjugate base of phenylthioacetohydroximic acid arising from deprotonation of the acidic SH group; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>CC(SCC(C(OC)=O)C)=O</smiles> is A methyl ester derived from beta-(acetylthio)isobutyric acid. Its functional parent is isobutyric acid. It is also related to or classified as methyl ester . It is also related to or classified as thioacetate ester .
The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)C</smiles> is isomotiol is a fungal triterpenoid with a fernane-type skeleton. It has the role of fungal metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>S([C@]1(NC(=O)[C@](SC)(CC=2C3=C(C=CC=C3)NC2)NC1=O)C(C)C)C</smiles> is Polanrazine B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1[C@@H](O[C@@H]2OC=C3[C@]([C@H]2C=C)(CCOC3=O)[H])[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C4=C(O)C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=CC=C4)[C@H]1COC(=O)C</smiles> is A secoiridoid glycoside that is (4aS,5R,6R)-6-hydroxy-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one in which the hydroxy group has been converted to the corresponding 2,3,6-tri-O-acetyl-beta-D-glucoside, the 4-hydroxy group of which has been esterified by formal condensation with the carboxy group of 2,3-dihydroxybenzoic acid 3-beta-D-glucoside. It is a component of Gentiana scabra root extract, which is used as an internal remedy in traditional Korean medicine for the treatment of diabetes mellitus.  It is also related to or classified as delta-lactone . It is also related to or classified as beta-D-glucoside . It is also related to or classified as phenols . It is also related to or classified as acetate ester . It is also related to or classified as pyranopyranone, secoiridoid glycoside.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])[O-]</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-myristoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphate.
The molecule <smiles>[Sn+4]</smiles> is tin(4+).  It is also related to or classified as monoatomic tetracation . It is also related to or classified as tin cation, elemental tin.
The molecule <smiles>O[C@H]1C[C@@](O)(C[C@H](O)[C@H]1O)C(O)=O</smiles> is the (+)-enantiomer of quinic acid. It is also related to or classified as quinic acid.