mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O</smiles> is deamido-NAD(+). It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of deamido-NAD zwitterion. It is also related to or classified as nicotinic acid dinucleotide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-glucopyranosyl residue at the O-1 position and an tetracosanoyl group attached to the nitrogen. It derives from an alpha-D-glucose.
The molecule <smiles>Nc1c(Cl)cc(cc1Cl)[N+]([O-])=O</smiles> is A nitroaniline that is 4-nitroaniline in which the hydrogens at positions 2 and 6 are replaced by chlorines. An agricultural fungicide, it is not approved for use in the European Union. It has the role of antifungal agrochemical. It is also related to or classified as dichlorobenzene . It is also related to or classified as nitroaniline, aromatic fungicide.
The molecule <smiles>O[C@@H](COc1ccc2occ(-c3ccccc3O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> is the product of desulfonating 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid. It is a conjugate acid of 6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonate. It is also related to or classified as gulonic acid derivative.
The molecule <smiles>[NH3+]CC(=O)NCC([O-])=O</smiles> is the zwitterion from the dipeptide glycylglycine formed by proton transfer from the OH of the carboxy group to the terminal amino group. It has the role of human metabolite. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>CC[C@H]1[C@H](COC1=O)Cc1cncn1C</smiles> is the (+)-enantiomer of pilocarpine. It has the role of antiglaucoma drug. It is also related to or classified as pilocarpine.
The molecule <smiles>OC(=O)COc1ccccc1</smiles> is A monocarboxylic acid that is the O-phenyl derivative of glycolic acid. A metabolite of 2-phenoxyethanol, it is used in the manufacture of pharmaceuticals, pesticides, fungicides and dyes. It has the role of plant growth retardant. It has the role of allergen. It has the role of Aspergillus metabolite. It has the role of human xenobiotic metabolite. Its functional parent is glycolic acid. It is a conjugate acid of phenoxyacetate. It is also related to or classified as monocarboxylic acid, aromatic ether.
The molecule <smiles>C1CC2=C3CCC(=N3)C=C4C=CC(=CC5=NC(=CC6=CC1=C2N6)C=C5)N4</smiles> is a cyclic tetrapyrrole that consists of porphyrin that has a cyclopentane ring fused to one of the pyrrole rings and the adjacent methine group. The parent of the class of phorbines.
The molecule <smiles>[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(OC)cc21</smiles> is A berberine alkaloid obtained by formal addition of two molecules of hydrogen to the pyridine ring of palmatine. It has the role of non-narcotic analgesic. It has the role of adrenergic agent. It has the role of dopaminergic antagonist. Its functional parent is palmatine. It is also related to or classified as an (S)-7,8,13,14-tetrahydroprotoberberine . It is also related to or classified as berberine alkaloid, organic heterotetracyclic compound.
The molecule <smiles>OC(=O)C(\O)=C/C(=C\C=O)C(O)=O</smiles> is A carboxy-2-hydroxymuconate semialdehyde having the carboxy group at the 4-position and the aldehyde functijon at the 6-position. It is a conjugate acid of 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde(2-). It is also related to or classified as carboxy-2-hydroxymuconate semialdehyde.
The molecule <smiles>Oc1cc(Cl)c(O)c(Cl)c1</smiles> is A dichlorohydroquinone that is hydroquinone substituted by chloro groups at positions 2 and 6. It is a conjugate acid of 2,6-dichloro-4-hydroxyphenolate. It is also related to or classified as dichlorohydroquinone.
The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[NH4+].[NH4+]</smiles> is a citrate salt in which two of the three carboxy groups are deprotonated and associated with ammonium ions as counter-cations. It has a role as a buffer. It is an ammonium salt and a citrate salt.
The molecule <smiles>C(=O)([C@@H](N)CCCCN)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CCC(=O)O</smiles> is A tripeptide composed of one L-lysine and two L-glutamic acid units joined by peptide linkages. Its functional parent is L-glutamic acid. Its functional parent is L-lysine. It is also related to or classified as tripeptide .
The molecule <smiles>OC(=O)\C=C(/C=C(/O)C(O)=O)C(O)=O</smiles> is 4-carboxy-2-hydroxy-cis,cis-muconic acid. It is a conjugate acid of 4-carboxy-2-hydroxy-cis,cis-muconate(3-). It is also related to or classified as 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid .
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]</smiles> is A 3-oxo Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17. It is a steroid hormone synthesized in the adrenal glands and gonads. It has the role of androgen. It has the role of mouse metabolite. It has the role of human metabolite. It has the role of Daphnia magna metabolite. It is also related to or classified as 17-oxo steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as androstanoid.
The molecule <smiles>C=1(C(=C(C=C(C1Cl)O)Cl)O)Cl</smiles> is A member of the class of chlorohydroquinones that is hydroquinone in which three of the four hydrogens attached to the benzene ring have been replaced by chlorines. It is a conjugate acid of 2,3,6-trichloro-4-hydroxyphenolate. It is also related to or classified as chlorohydroquinones.
The molecule <smiles>C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)C(=O)[O-])I)I)O</smiles> is conjugate base of 3,5,3'-triiodothyropyruvic acid. It is an organoiodine compound and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 3,5,3'-triiodothyropyruvic acid.
The molecule <smiles>Brc1cccc(Br)c1</smiles> is A dibromobenzene carrying bromo groups at positions 1 and 3. It is also related to or classified as dibromobenzene .
The molecule <smiles>C(=O)([C@@H](NC(=O)CN)C)N[C@H](C(=O)O)C</smiles> is A tripeptide composed of glycine, L-alanine and L-alanine residues joined in sequence by peptide linkages. Its functional parent is glycine. Its functional parent is L-alanine. It is also related to or classified as tripeptide .
The molecule <smiles>CC(C)=CCc1c([O-])cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O</smiles> is conjugate base of leachianone G arising from deprotonation of the 7-hydroxy group. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>[O-]C(=O)[C@@H]1CCCN1</smiles> is an optically active form of prolinate having L-configuration. It has the role of human metabolite. It is also related to or classified as prolinate . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>CC12CCCCC1C(=O)OC2=O</smiles> is A cyclic dicarboxylic anhydride that is the cyclic anhydride of methylhexahydrophthalic acid. It has the role of allergen. It has the role of curing agent. It is also related to or classified as cyclic dicarboxylic anhydride, tetrahydrofurandione.
The molecule <smiles>C[NH+]1CCC(CC1)=C1c2ccccc2CCc2sccc12</smiles> is an ammonium ion that results in the protonation of the nitrogen atom of pizotifen. It is a conjugate acid of pizotifen.  It is also related to or classified as benzocycloheptathiophene . It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[H][C@@]1(CO)C[C@@H](O)[C@]2([H])[C@]1([H])C[C@@]1(C)CC[C@H](C(C)C)\C1=C\C[C@]2(C)O</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 the role of bacterial metabolite. It has the role of EC 3.1.1.5 (lysophospholipase) inhibitor. It is also related to or classified as primary alcohol . It is also related to or classified as diterpenoid . It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as carbotricyclic compound.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is trianion of UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>NC(=O)Cc1c[nH]c2ccccc12</smiles> is A member of the class of indoles that is  acetamide substituted by a 1H-indol-3-yl group at position 2. It is an intermediate in the production of plant hormone indole acetic acid (IAA). It has the role of plant metabolite. It has the role of fungal metabolite. It has the role of bacterial metabolite. Its functional parent is acetamide.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as N-acylammonia . It is also related to or classified as indoles.
The molecule <smiles>[NH3+]C(CCS)C([O-])=O</smiles> is an amino acid zwitterion of homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC1=CC2=C(C=C1CSC(=[N+](C)C)N(C)C)N=C(S2)C3=CC=C(C=C3)N=NC4=CC=C(C=C4)C5=NC6=C(S5)C=C(C(=C6)CSC(=[N+](C)C)N(C)C)C</smiles> is an iminium ion that is the cationic component of alcian yellow. It has a role as a histological dye and a fluorochrome. It is an iminium ion and a member of benzothiazoles.
The molecule <smiles>[H][C@@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)NCCc2cc(O)c(O)cc12</smiles> is isoipecoside in which the acetyl group attaced to the nitrogen is replaced by hydrogen. 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 isoquinoline alkaloid, isoquinolines.
The molecule <smiles>COC(=O)C1(CO)[C@H]2C[C@H](NC\C2=C\C)[C@@]23Nc4ccccc4[C@@]12CCO3</smiles> is Aspidodasycarpine. It is also related to or classified as methyl ester . It is also related to or classified as carbazoles.
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC=O)C(=O)O)C</smiles> is a penicillanic acid having a (6R)-formamido substituent. It derives from a 6-aminopenicillanic acid. It is a conjugate acid of a 6-formamidopenicillanate.
The molecule <smiles>C(=O)([C@@H](N)CCCCN)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CCC(=O)O</smiles> is A tripeptide composed of L-lysine, L-glutamic acid and L-threonine joined in sequence by peptide linkages. Its functional parent is L-glutamic acid. Its functional parent is L-threonine. Its functional parent is L-lysine. It is also related to or classified as tripeptide .
The molecule <smiles>NCC(O)CC([O-])=O</smiles> is the conjugate base of gamma-amino-beta-hydroxybutyric acid arising from deprotonation of the carboxy group. Its functional parent is butyrate. It is also related to or classified as hydroxy monocarboxylic acid anion, gamma-amino acid anion.
The molecule <smiles>O[C@@H](COc1ccc2occ(-c3ccccc3O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O</smiles> is the conjugate base of 6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonic acid. It is also related to or classified as gulonates.
The molecule <smiles>[NH3+]CC(O)CC([O-])=O</smiles> is zwitterionic form of gamma-amino-beta-hydroxybutyric acid having an anionic carboxy group and a protonated amino group. It is a conjugate acid of 4-amino-3-hydroxybutanoate. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>O=C1OC(=O)C(=C1[C@@H](CC=2C(=O)OC(C2CO)=O)CCCCC)CC(=O)CCCC</smiles> is 3-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)uran-3-yl]heptyl]-4-(hydroxymethyl)uran-2,5-dione. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>N[C@@H]([C@H](O)CCl)C(O)=O</smiles> is A chloroamino acid that is L-threonine in which one of the hydrogens of the terminal methyl group has been replaced by a chlorine. It is also related to or classified as chloroamino acid, non-proteinogenic L-alpha-amino acid, L-threonine derivative.
The molecule <smiles>COC(=O)[C@@H]1C[C@]23CCCN4CC[C@]5([C@H]24)c2ccccc2N(C=O)[C@]15CC3</smiles> is Aspidofractine. It is also related to or classified as methyl ester . It is also related to or classified as indole alkaloid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of lactose 6-phosphate; major species at pH 7.3. It is a conjugate base of a lactose 6'-phosphate.
The molecule <smiles>CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is cytidine in which one of the exocyclic amino hydrogens is substituted by an acetyl group. It has the role of metabolite. It is also related to or classified as secondary carboxamide . It is also related to or classified as acetamides, cytidines.
The molecule <smiles>N(C([C@H](CS)NC([C@H](CCC(=O)N)N)=O)=O)[C@H](C(=O)O)CS</smiles> is A tripeptide composed of one L-glutamine and two L-cysteine units joined by peptide linkages. Its functional parent is L-cysteine. Its functional parent is L-glutamine. It is also related to or classified as tripeptide .
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)CN3CCOCC3)[C@@H](C)CO</smiles> is N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H]C(=O)CC[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of homocysteine 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>O=C1C=2OC3C(=O)C(=C(O)C(C3(C(=O)O)CC2C(=O)C=4C1=C(OC)C=CC4)OC)C(=O)CC</smiles> is Mutaxanthene B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)NCCc2cc(O)c(O)cc12</smiles> is an isoquinoline alkaloid consisting of beta-D-glucose having a (2S,3R,4S)-3-ethenyl-4-{[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl group attached at the anomeric centre. 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 isoquinoline alkaloid.
The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O</smiles> is a carboxylic ester that is pravastatin that is lacking the allylic hydroxy group. A hydroxymethylglutaryl-CoA reductase inhibitor (statin) isolated from Penicillium citrinum and from Penicillium brevicompactum, its clinical use as a lipid-regulating drug ceased following reports of toxicity in animals. It has a role as a fungal metabolite, an EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor, an antifungal agent, a Penicillium metabolite and an apoptosis inducer. It is a carboxylic ester, a statin (naturally occurring), a member of hexahydronaphthalenes, a member of 2-pyranones and a polyketide.
The molecule <smiles>OC(CC(O)=O)C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2sccc12</smiles> is A malate salt resulting from the reaction of equimolar amounts of pizotifen and malic acid. A sedating antihistamine with strong serotonin antagonist and weak antimuscarinic activity, it is used for the treatment of migraine and the prevention of headache attacks during cluster periods. It has the role of histamine antagonist. It has the role of serotonergic antagonist. It has the role of muscarinic antagonist. It is also related to or classified as malate salt.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]2CC[C@]34C[C@]33CC[C@]5(C)C([C@@H](O)C[C@@]5(C)[C@@H]3C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@]2(C)CC[C@H](O2)C(C)(C)O)[C@H](O)[C@H](O)[C@H]1O</smiles> is Astrasieversianin XVI.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion that is a trianion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-alpha-D-glucuronic acid; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as nucleotide-sugar oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>OC(=O)CNc1ccc(O)cc1</smiles> is A phenol that is the N-(4-hydroxyphenyl) derivative of glycine. Synthesised by reaction of p-aminophenol with chloracetic acid, it is used as a photographic developing agent. It has the role of allergen.  It is also related to or classified as phenols . It is also related to or classified as glycine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>[H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O</smiles> is A 3-hydroxymethylcephalosporin having a (5-amino-5-carboxypentanoyl)amino group at the 7-position. It is a conjugate acid of deacetylcephalosporin C(1-). It is also related to or classified as 3-hydroxymethylcephalosporin.
The molecule <smiles>OC(=O)CN(CC(O)=O)Cc1cc2c(Oc3cc(O)c(CN(CC(O)=O)CC(O)=O)cc3C22OC(=O)c3ccccc23)cc1O</smiles> is calcein. It has the role of fluorochrome. Its functional parent is fluoran. It is also related to or classified as xanthene dye.
The molecule <smiles>C1=CC=C(C=C1)Br</smiles> is the simplest member of the class of bromobenzenes, that is benzene in which a single hydrogen has been substituted by a bromine. A liquid at room temperature (m.p. -30℃; b.p.760 156℃), it is used as a solvent, particularly for large-scale crystallisations, and for the introduction of phenyl groups in organic synthesis. It has a role as a non-polar solvent, a hepatotoxic agent and a mouse metabolite. It is a member of bromobenzenes, a bromoarene and a volatile organic compound.
The molecule <smiles>OC(=O)\C=C(\C=C(/O)C(O)=O)C(O)=O</smiles> is A tricarboxylic acid that is buta-1,3-diene-1,2,4-tricarboxylic acid substituted by a hydroxy group at position 4. It is a conjugate acid of 4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-).   It is also related to or classified as enol . It is also related to or classified as hydroxy carboxylic acid, tricarboxylic acid.
The molecule <smiles>OS(=O)(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is an aryl sulfate the mono 4-nitrophenyl ester of sulfuric acid. It has the role of human metabolite. Its functional parent is 4-nitrophenol. It is a conjugate acid of 4-nitrophenyl sulfate. It is also related to or classified as C-nitro compound, aryl sulfate.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCO</smiles> is a long chain fatty alcohol that is octadecanol containing a double bond located at position 9 (the Z-geoisomer). It has a role as a nonionic surfactant and a metabolite. It is a long-chain primary fatty alcohol and a fatty alcohol 18:1.
The molecule <smiles>Oc1c(OC(OC(C=O)C([O-])=O)C=O)ccc2occ(-c3ccccc3OS([O-])(=O)=O)c(=O)c12</smiles> is A compound comprising a 2-(5-hydroxy-4-oxo-4H-chromen-3-yl)phenyl sulfate core with a 9-1-(1-carboxy-2-oxoethoxy)-2-oxoethanolate substituent; a product of 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid oxidation. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>NC(=O)C[C@H]([NH3+])C(O)=O</smiles> is L-asparaginium. It is a conjugate acid of L-asparagine. It is also related to or classified as asparaginium .
The molecule <smiles>CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O</smiles> is A tetrahydroxyflavanone having the hydroxy groups at the 2'-, 4'-, 5- and 7-positions and a prenyl group at 8-position. Its functional parent is (S)-naringenin. It is a conjugate acid of leachianone G(1-). It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as (2S)-flavan-4-one . It is also related to or classified as tetrahydroxyflavanone.
The molecule <smiles>CC1(C2=CC=CC=C2NC1=O)O</smiles> is a methylindole that is 1,3-dihydro-2H-indol-2-one substituted by methyl and a hydroxy group at position 3. It is a methylindole, a member of oxindoles and a member of hydroxyindoles.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@](C)(O)CC[C@]4([H])[C@@]3([H])CC[C@]12C)C(=O)CN1C=C(C=N1)C#N</smiles> is A 3-hydroxy steroid that is 5beta-19-norpregnane substituted by hydroxy, methyl, oxo, and 4-cyano-1H-pyrazol-1-yl groups at positions 3, 3, 20 and 21, respectively. It is a positive allosteric modulator of GABAA receptor developed by Sage Therapeutics and Biogen for the treatment of postpartum depression in adults. It has the role of antidepressant. It has the role of anticonvulsant. It has the role of GABA modulator. It is also related to or classified as nitrile . It is also related to or classified as pyrazoles, 3-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O</smiles> is A dipeptide formed from L-arginyl and L-alanine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,13Z,16Z,19Z,22Z)-octacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA(4-).
The molecule <smiles>[H][C@]1(NC(=O)[C@@]23C(=O)\C=C\C(=O)[C@H](O)\C(C)=C/[C@@H](C)C\C=C\[C@@]2([H])[C@@H]2O[C@]2(C)[C@@H](C)[C@@]13[H])[C@H](C)C1=CNC2=C1C=CC=C2</smiles> is an alkaloid isolated from Discosia rubi that is chaetoglobosin A with a methyl substituent on C-10. It has the role of antifungal agent. Its functional parent is chaetoglobosin A. It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as epoxide . It is also related to or classified as macrocycle . It is also related to or classified as indoles, cytochalasan alkaloid.
The molecule <smiles>F[Cr--](F)(F)(F)(F)=O</smiles> is pentafluoro(oxo)chromate(2-). It is also related to or classified as chromium coordination entity, fluorooxometallate anion.