mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])OC(C)=O</smiles> is an androstanoid that is the acetate derivative of  testosterone. It has the role of human metabolite. Its functional parent is testosterone. It is also related to or classified as sterol ester . 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>O=C/1NCC(=O)N\C1=C/C=2C3=C(C=CC=C3)NC2</smiles> is Dipodazine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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 zwitterion. It is a conjugate acid of deamido-NAD(2-). It is also related to or classified as nicotinic acid dinucleotide.
The molecule <smiles>CC1=CN(C=N1)C1=CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)NC(=O)C1=CC=C(F)C=C1</smiles> is an aza-steroid that is (8xi,9xi,14xi)-androsta-5,16-diene substituted by (4-fluorobenzoyl)amino and 4-methyl-1H-imidazol-1-yl groups at positions 3S and 17, respectively. It is a potent anti-cancer agent that inhibits androgen synthesis and CYP17A1. It has the role of androgen antagonist. It has the role of antineoplastic agent. It has the role of EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor.  It is also related to or classified as secondary carboxamide .   It is also related to or classified as aza-steroid . It is also related to or classified as monofluorobenzenes . It is also related to or classified as androstane sterol, benzamides, imidazoles.
The molecule <smiles>CCCCCCCCCCCCCCCC1CCCC(=O)O1</smiles> is a delta-lactone obtained by intramolecular condensation of the 5-hydroxy and carboxy groups of 5-hydroxyicosanoic acid. A nonenzymatic oxidation product of arachidonic acid.
The molecule <smiles>[H]C(=O)CCCN</smiles> is an omega-aminoaldehyde that is butanal in which one of the hydrogens of the terminal methyl group has been replaced by an amino group. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite.  It is also related to or classified as omega-aminoaldehyde . It is also related to or classified as aminobutanal.
The molecule <smiles>OC(=O)[C@@H]1CCC[NH2+]1</smiles> is an optically active form of prolinium having L-configuration. It has the role of human metabolite. It is a conjugate acid of L-proline. It is also related to or classified as prolinium .
The molecule <smiles>Nc1ccc(cc1)C([O-])=O</smiles> is an  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. Its functional parent is benzoate. It is also related to or classified as aminobenzoate, aromatic amino-acid anion.
The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(=O)NCc1ccccc1</smiles> is amide formed between amoxicillin and benzylamine. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as thiazolidinemonocarboxylic acid.
The molecule <smiles>[C@]12([C@@H]([C@](O[C@]3(O1)[C@H]([C@H](O[C@]3(CC2=O)C)C)C([O-])=O)([C@H](C)/C=C(\C)/C=C/C(=C/4\C(NCC4=O)=O)/[O-])[H])C)[H]</smiles> is A carboxylic acid dianion that is a dianion resulting from the deprotonation of the carboxy group and the enol group of nocamycin E. The major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as carboxylic acid dianion.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)CO)O)O)O)O</smiles> is dianion of beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate arising from deprotonation of both phosphate OH groups. It is a conjugate base of a beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate.
The molecule <smiles>C(=O)([C@@H](N)CO)N[C@H](C(=O)N[C@H](C(=O)O)CO)CC(C)C</smiles> is A tripeptide formed from L-serine, L-leucine and L-serine residues joined in sequence by peptide linkages. Its functional parent is L-leucine. Its functional parent is L-serine. It is also related to or classified as tripeptide .
The molecule <smiles>O(C1=C(C(C)C)C=CC(=C1)C)CC(O)=O</smiles> is 2-(2-Isopropyl-5-methylphenoxy)acetic acid. Its functional parent is phenoxyacetic acid. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> is 2-fluoro-N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](N)C(=O)NCc1ccccc1</smiles> is amide formed between 6-aminopenicillanic acid and benzylamine. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as thiazolidinemonocarboxylic acid.
The molecule <smiles>OC(/C=C\C(\N)=C/C(C(O)=O)=O)=O</smiles> is an amino dicarboxylic acid that is 4-aminohepta-2,4-dienoic acid which is substituted at position 6 by an oxo group [the (2Z,4E) isomer]. It is a conjugate acid of (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioate.    It is also related to or classified as enamine . It is also related to or classified as dicarboxylic fatty acid, oxo dicarboxylic acid, amino dicarboxylic acid.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CN=CN4)C(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N</smiles> is a nine amino acid peptide which is formed when angiotensin converting enzyme 2 (ACE2) hydrolyzes the carboxy terminal leucine from angiotensin I. It is a anti-cardiac hypertrophy agent. It has a role as a human metabolite, a rat metabolite, an antihypertensive agent and a cardioprotective agent. It is a tautomer of an angiotensin (1-9) dizwitterion.
The molecule <smiles>C(=O)([C@@H](N)CCCCN)N[C@H](C(=O)N[C@H](C(=O)O)CC=1C=2C=CC=CC2NC1)CO</smiles> is A tripeptide composed of L-lysine, L-serine and L-tryptophan joined in sequence by peptide linkages. Its functional parent is L-tryptophan. Its functional parent is L-serine. Its functional parent is L-lysine. It is also related to or classified as tripeptide .
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO</smiles> is 2-fluoro-N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[O-]C(=O)CCC(=C)C([O-])=O</smiles> is dicarboxylate anion of 2-methylideneglutaric acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a quercetin O-glucoside that is quercetin with a beta-D-glucosyl residue attached at position 4'. It has a role as a plant metabolite, an antioxidant and an antineoplastic agent. It is a beta-D-glucoside, a monosaccharide derivative, a quercetin O-glucoside, a tetrahydroxyflavone and a member of flavonols. It derives from a beta-D-glucose.
The molecule <smiles>O=C1OC(=O)C2=C1[C@H](O)[C@@H](CC=3C(=O)OC(C3[C@@H](C2)CCCCC)=O)CCCC</smiles> is 5-hydroxy-deoxyscytalidin. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[O-]C(/C=C\C(\N)=C/C(C([O-])=O)=O)=O</smiles> is A polyunsaturated dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioic acid. The major species at pH 7.3.  It is also related to or classified as polyunsaturated dicarboxylic acid dianion . It is also related to or classified as oxo dicarboxylic acid dianion.
The molecule <smiles>OC(=O)CCC1=NC=CC=N1</smiles> is A member of the class of pyrimidines that is pyrimidine substituted by a 2-carboxyethyl group at position 2. It has the role of human metabolite. It is also related to or classified as monocarboxylic acid, pyrimidines.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O)CO)CO)CO)CO)CO)O)O)O)O</smiles> is a maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.
The molecule <smiles>C(=O)(CN)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)CCCNC(=N)N</smiles> is A tripeptide composed of glycine, L-arginine and L-proline joined in sequence by peptide linkages. Its functional parent is glycine. Its functional parent is L-arginine. Its functional parent is L-proline. It is also related to or classified as tripeptide .
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)CCCCC2CCSS2)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-monophosphate having adenine as the nucleobase and a lipoyl group attached to one of the phosphate OH groups. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is adenosine 5'-monophosphate. Its functional parent is lipoic acid. Its functional parent is octanoic acid. It is a conjugate acid of lipoyl-AMP(1-). It is also related to or classified as purine ribonucleoside 5'-monophosphate, acyclic mixed acid anhydride, dithiolanes.
The molecule <smiles>CC(=O)N1C=C(C2=CC=CC=C21)O</smiles> is a hydroxyindole that is indoxyl in which the hydrogen attached to the nitrogen is replaced by an acetyl group. It is a N-acylindole, a member of acetamides, a member of hydroxyindoles and a heteroaryl hydroxy compound.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an oxonium betaine obtained by deprotonation of the 7-hydroxy group of delphinidin 3,3',5-tri-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as oxonium betaine.
The molecule <smiles>C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC(O)=O)=O)O)=C/[C@H](C(CCCC)(C)C)O</smiles> is A prostanoid that is prostaglandin E2 in which both of the hydrogens at position 16 have been replaced by methyl groups. A synthetic analogue of prostaglandin E2, it is a potent inhibitor of pancreatic function and growth of experimental tumors. It also protects the gastric mucosa, prevents ulceration, and promotes the healing of peptic ulcers. It has the role of anti-ulcer drug. It has the role of gastrointestinal drug. It has the role of radiation protective agent. It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as prostanoid . It is also related to or classified as monocarboxylic acid, cyclopentanones.
The molecule <smiles>[O-]C(=O)[C@@H]1CCC[NH2+]1</smiles> is the zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C[C@H]1[C@@H](C(=O)C2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@H]1OC(=O)C)OCO4)OC)OC)OC)OC)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is a lignan, an acetate ester, an organic heterotetracyclic compound, an oxacycle and an aromatic ether.
The molecule <smiles>[H]C(=O)C(=O)CCC([O-])=O</smiles> is the conjugate base of 4,5-dioxopentanoic acid; major species at pH 7.3. It is also related to or classified as dioxo monocarboxylic acid anion.
The molecule <smiles>Cc1ncc(COP(O)(O)=O)c(N)n1</smiles> is an aminopyrimidine having the amino group at the 4-position together with methyl and phosphooxymethyl groups at the 2- and 5-positions respectively. It has the role of Escherichia coli metabolite. It is a conjugate acid of 4-amino-2-methyl-5-phosphonatooxymethylpyrimidine(2-). It is also related to or classified as monoalkyl phosphate, aminopyrimidine.
The molecule <smiles>CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C</smiles> is the ethyl ester of tazarotenic acid. A prodrug for tazarotenic acid, it is used for the treatment of psoriasis, acne, and sun-damaged skin. It has a role as a keratolytic drug, a prodrug and a teratogenic agent. It is a retinoid, a thiochromane, a member of pyridines, an acetylenic compound and an ethyl ester. It derives from a tazarotenic acid.
The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)OP([O-])(=O)[O-])O)OP(OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)(=O)[O-])O</smiles> is A 1-phosphatidyl-1D-myo-inositol 3'-phosphate(3-) in which both phosphatidyl acyl groups are specified as oleoyl. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 3-phosphate(3-) .
The molecule <smiles>Nc1c[nH]cn1</smiles> is an  aminoimidazole  that is 1H-imidazole substituted by an amino group at position 4. It is also related to or classified as aminoimidazole.
The molecule <smiles>O=C1OC(=O)C(=C1[C@@H](CC=2C(=O)OC(C2C(=O)O)O)CCCCC)CC(=O)CCCC</smiles> is 4-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)uran-3-yl]heptyl]-2-hydroxy-5-oxo-2H-uran-3-carboxylic acid. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1CCC(CC1)N2CCCC2</smiles> is an N-alkylpyrrolidine that is pyrrolidine in which the hydrogen attached to the nitrogen has been replaced by a cyclohexyl group.
The molecule <smiles>CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-acetamidobutanoic acid. Its functional parent is butyryl-CoA. It is a conjugate acid of 4-acetamidobutanoyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>O=C(\C=C/c1ccccc1)N1CCC[C@H](C1)C1CCCCN1</smiles> is Astrophylline. It is also related to or classified as tertiary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>C1=CC(=CC=C1NC(=O)C2=C(C(=CC(=C2)Br)Br)O)Br</smiles> is a salicylanilide derivative with bromo- substituents at C-3 and C-5 of the salicylate moiety and at C-4 of the anilide moiety. It derives from a salicylanilide.
The molecule <smiles>O1[C@H]([C@H](O)C[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)CO</smiles> is N-Benzoyl-2'-deoxycytidine. Its functional parent is 2'-deoxycytidine. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is henicosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from the aerial parts of Siegesbeckia orientalis and from an Italian bread wheat variety, Pegaso, and its 11 near-isogenic lines. It has a role as a plant metabolite. It derives from a hydride of a henicosane.
The molecule <smiles>[O-]C(=O)Cc1c[nH]c2ccccc12</smiles> is an indol-3-yl carboxylic acid anion that is the conjugate base of indole-3-acetic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as indol-3-yl carboxylic acid anion.
The molecule <smiles>C[H]</smiles> is hydrogen tennesside. It is also related to or classified as hydrogen halide . It is also related to or classified as tennessine molecular entity, mononuclear parent hydride.
The molecule <smiles>O=[N+]([O-])C1=CC=C(C(=O)O[C@@H]([C@H]2C=3C(=O)OC(C3C[C@@H](CCCC)C4=C(C2)C(=O)OC4=O)=O)CCCC)C=C1</smiles> is P-nitrobenzoate. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)CC=C1[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A 3-oxo-Delta(1),Delta(4)-steroid that is pregna-1,4,9(11)-trien-17-ol substituted by oxo, oxo, and hydroxy groups at positions 3, 20, and 21, respectively. It is approved by the FDA for the treatment of patients with Duchenne muscular dystrophy aged 2 years and older. It has the role of anti-inflammatory drug. It has the role of immunosuppressive agent. It has the role of glucocorticoid receptor agonist. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .     It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as 17alpha-hydroxy steroid, 21-hydroxy steroid, 20-oxo steroid, corticosteroid.
The molecule <smiles>CCCCN(CCCC)C1=CC=C(C=C1)/C=C/C=C/C=C/C2=CC=[N+](C=C2)CCC[N+](CC)(CC)CC.[Br-].[Br-]</smiles> is a quaternary ammonium salt A liphophilic dye consisting of a dication that is N,N-dibutyl-4-[6-(pyridin-4-yl)hexa-1,3,5-trien-1-yl]aniline in which the nitrogen of the pyridine moiety is substituted by a 3-(triethylammonio)propyl group and two bromide ions. It is used to selectively stain yeast vacuolar membranes with red fluorescence. It has a role as a fluorochrome. It is an organic bromide salt and a quaternary ammonium salt. It contains a FM 4-64(2+).
The molecule <smiles>[H]C(CCC)=C([H])COC(=O)CC(C)C</smiles> is A fatty ester resulting from the formal condensation of the carboxy group of isovaleric acid with the hydroxy group of 2-hexen-1-ol. It has the role of volatile oil component. Its functional parent is 2-hexen-1-ol. Its functional parent is isovaleric acid. It is also related to or classified as fatty acid ester .
The molecule <smiles>NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A pyridine nucleoside consisting of 1,4-dihydronicotinamide with a beta-D-ribofuranosyl moiety at the 1-position.  It is also related to or classified as dihydropyridine . It is also related to or classified as pyridine nucleoside.
The molecule <smiles>COC1=C(C=C(C=C1)C(=O)NC2=C(C=NC=C2Cl)Cl)OC3CCCC3</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3-(cyclopentyloxy)-4-methoxybenzoic acid with the primary amino group of 3,5-dichloropyridin-4-amine. It has a role as a phosphodiesterase IV inhibitor, an anti-asthmatic drug, a bronchodilator agent and an anti-inflammatory agent. It is a monocarboxylic acid amide, a member of benzamides, a chloropyridine and an aromatic ether.
The molecule <smiles>OC(=O)CN(CC(O)=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC(O)=O)CC(O)=O)n1)-c1c2ccccc2cc2ccccc12</smiles> is H4atta. It is a conjugate acid of atta(4-). It is also related to or classified as tetracarboxylic acid.
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,3R)-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>NC(CCS)C([O-])=O</smiles> is an alpha-amino acid anion that is the conjugate base of homocysteine, obtained by deprotonation of the carboxy group. It has the role of fundamental metabolite. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>CN1[C@@H](CSC1[C@H]2CSC(=N2)C3=CC=CC=C3O)C(=O)O</smiles> is a member of the class of thiazolidines that is (4R)-3-methyl-1,3-thiazolidine-4-carboxylic acid which is substituted at position 2 by a (4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl group. A siderophore that is produced by Pseudomonas aeruginosa (via condensation of salicylic acid and two molecules of cysteine) as a mixture of two easily interconvertible diastereoisomers, pyochelin I (major) and pyochelin II (minor). The enantiomeric compounds, enant-pyochelin, are produced by Pseudomonas fluorescens. It has a role as a siderophore and a metabolite. It is a member of phenols, a monocarboxylic acid and a member of thiazolidines.
The molecule <smiles>[H]O[Cr](=O)(=O)O[H]</smiles> is chromic acid. It has the role of oxidising agent. It is a conjugate acid of hydrogenchromate. It is also related to or classified as chromium oxoacid.
The molecule <smiles>C1CC1(C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 1-aminocyclopropanecarboxylic acid; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a 1-aminocyclopropanecarboxylate. It is a tautomer of a 1-aminocyclopropanecarboxylic acid.
The molecule <smiles>[H]C(CC)=C([H])CCOC(=O)CC(C)C</smiles> is A fatty acid ester resulting from the formal condensation of the carboxy group of isovaleric acid with the hydroxy group of hex-3-en-1-ol. It has the role of flavouring agent. It has the role of plant metabolite. Its functional parent is hex-3-en-1-ol. Its functional parent is isovaleric acid. It is also related to or classified as fatty acid ester . It is also related to or classified as olefinic compound.
The molecule <smiles>CNC(=S)S</smiles> is a member of the class of dithiocarbamic acids that is dithiocarbamic acid in which a hydrogen attached to the amino group has been replaced by a methyl group. It is used (most widely as the corresponding sodium salt, metam-sodium) as an agricultural pesticide, mainly as a broad spectrum soil fumigant for the control of weeds, nematodes, soil-borne insects and fungi. It has a role as a profungicide, a proherbicide, a proinsecticide and a pronematicide. It is an organosulfur insecticide and a member of dithiocarbamic acids. It is a conjugate acid of a metam(1-).
The molecule <smiles>OC1=C(C=C(C(O)=C1)OS(O)(=O)=O)C(=O)C</smiles> is an acetophenone substituted by hydroxy groups at positions 2 and 4, and by a sulfooxy group at position 5. It is a metabolite of the Chinese medicine 'Shuangdan' granule. It has the role of xenobiotic metabolite. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. It has the role of rat metabolite.  It is also related to or classified as phenols . It is also related to or classified as acetophenones, aryl sulfate.
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-[[(2S,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>CN(C)C(=O)C1=NC(=NC=C1)N1CC2=CN(CC3=CC=C(F)C=C3F)N=C2C1</smiles> is A member of the class of pyrrolopyrazoles that is 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole substituted by 2,4-difluorobenzyl and 4-(dimethylcarbamoyl)pyrimidin-2-yl groups at positions 2 and 5, respectively. It targets the AMPA receptor GluA2 subunit and exhibits potent effects in restoring neurological function and myelination in  mouse models for multiple sclerosis. It has the role of AMPA receptor antagonist. It is also related to or classified as tertiary carboxamide . It is also related to or classified as difluorobenzene . It is also related to or classified as pyrrolopyrazole, pyrimidinecarboxamide.