mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)C</smiles> is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-3 and C-4. It has a role as a volatile oil component. It is a eudesmane sesquiterpenoid, a member of octahydronaphthalenes and a tertiary alcohol.
The molecule <smiles>C\C(C=C(C#N)C#N)=C/c1ccc(cc1)C(C)(C)C</smiles> is A dinitrile that is tert-butylbenzene in which the hydrogen at the para- position is substituted by a 4,4-dicyano-2-methylbuta-1,3-dien-1-yl group (the trans isomer). It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry. It has the role of MALDI matrix material. It is also related to or classified as dinitrile .
The molecule <smiles>COC1=C(C=CC(=C1)C(=O)[O-])O.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of vanillic acid by a sodium ion. It contains a vanillate.
The molecule <smiles>[H][C@@]12CCC3=C\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N\OCC(=O)NCCc1c[nH]cn1</smiles> is the E (anti) isomer of testosterone-3-CMO-Hist. It is also related to or classified as testosterone-3-CMO-Hist .
The molecule <smiles>C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC(=C(C6)OC)O)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]</smiles> is A monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has the role of plant metabolite. Its functional parent is strychnine. It is also related to or classified as phenols .    It is also related to or classified as delta-lactam . It is also related to or classified as aromatic ether, organic heteroheptacyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>OC(=O)c1ncccc1O</smiles> is A monohydroxypyridine that is picolinic acid in which the hydrogen at position 3 is replaced by a hydroxy group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of oligonucleotides. It has the role of MALDI matrix material. It is also related to or classified as monocarboxylic acid, monohydroxypyridine.
The molecule <smiles>C(C(=N)C(=O)O)C(=O)[O-]</smiles> is a dicarboxylic acid monoanion that is the conjugate base of iminoaspartic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an iminoaspartic acid. It is a conjugate acid of an iminoaspartate.
The molecule <smiles>[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=NOCC(=O)NCCc1c[nH]cn1</smiles> is an oxime O-ether that is the histamine derivative of testosterone 3-(O-carboxymethyl)oxime. Its functional parent is testosterone. Its functional parent is histamine. It is also related to or classified as oxime O-ether .
The molecule <smiles>CCOC(=O)/C=C(\\C)/C=C/CC(C)CCCC(C)C</smiles> is the ethyl ester of (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoic acid It has a role as a juvenile hormone mimic. It is a farnesane sesquiterpenoid and an ethyl ester.
The molecule <smiles>FC1=CC=CC(F)=C1C(=O)NC1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1</smiles> is A member of the class of pyrazoles that is 1H-pyrazole substituted by 2-fluoro-6-(trifluoromethyl)benzyl and (2,6-difluorobenzoyl)amino groups at positions 1 and 3, respectively. It is a inhibitor of Ca(2+) release-activated Ca(2+) (CRAC) channel and inhibits the release of mast cell mediators and T-cell cytokines in human and rat preparations. It has the role of calcium channel blocker. It is also related to or classified as secondary carboxamide .  It is also related to or classified as difluorobenzene . It is also related to or classified as pyrazoles, (trifluoromethyl)benzenes.
The molecule <smiles>CCCCC(=O)N(Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)[C@@H](C(C)C)C(O)=O</smiles> is A monocarboxylic acid amide consisting of L-valine in which the amino hydrogens have been replaced by a pentanoyl and a  [2'-(1H-tetrazol-5-yl)biphenyl]-4-yl]methyl group. It exhibits  antihypertensive activity. It has the role of antihypertensive agent. It has the role of xenobiotic. It has the role of angiotensin receptor antagonist. It has the role of environmental contaminant.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as monocarboxylic acid, biphenylyltetrazole.
The molecule <smiles>[O][Br](=O)(=O)=O</smiles> is bromine tetraoxide. It is also related to or classified as inorganic radical, bromine oxide.
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](OC([C@@H]2NC(=O)C)O)CO)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS(=O)(=O)O)O)O)O)O</smiles> is an amino trisaccharide comprised of an 6-sulfated beta-D-galactopyranosyl residue, a 2-acetamido-beta-D-glucopyranosyl residue, and a 2-acetamido-D-galactopyranosyl reidue joined in sequence by (1->4) and (1->3) glycosidic linkages. It is an oligosaccharide sulfate and an amino trisaccharide.
The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C</smiles> is a 3-hydroxy steroid that is 24-methylene-19-norcholesta-1,3,5(10)-triene substituted by a hydroxy group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.
The molecule <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])C)C)C</smiles> is A tetracyclic triterpenoid that is 24,25-dihydrolanosterol carrying an additional methylene substituent at position 24. A natural product found in Taiwanofungus camphoratus. It has the role of fungal metabolite. Its functional parent is 24,25-dihydrolanosterol. It is also related to or classified as 14alpha-methyl steroid .  It is also related to or classified as 3beta-sterol . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2</smiles> is a member of the class of psoralens that is 7H-furo[3,2-g]chromen-7-one in which the 9 position is substituted by a methoxy group. It is a constituent of the fruits of Ammi majus. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered topically or orally in conjunction with UV-A for phototherapy treatment of vitiligo and severe psoriasis. It has a role as a dermatologic drug, an antineoplastic agent, a photosensitizing agent, a cross-linking reagent and a plant metabolite. It is a member of psoralens and an aromatic ether. It derives from a psoralen.
The molecule <smiles>Cc1cc(nc(Nc2ccccc2)n1)C1CC1</smiles> is A member of the class of aminopyrimidine that is N-phenylpyrimidin-2-amine carrying additional cyclopropyl and methyl substituents at positions 4 and 6 respectively. A broad spectrum fungicide used to control a range of pathogens including Tapesia yallundae, Botrytis spp., Alternaria spp. and Rhynchospium secalis. Whilst it is a recognised irritant no serious human health concerns have been identified. It is moderately toxic to birds as well as most aquatic organisms and earthworms, but it is not considered toxic to honeybees. It has the role of xenobiotic. It has the role of aryl hydrocarbon receptor agonist. It has the role of environmental contaminant. It has the role of antifungal agrochemical. It is also related to or classified as aminopyrimidine, secondary amino compound, cyclopropanes, anilinopyrimidine fungicide.
The molecule <smiles>C1CCS(=O)(=O)C1</smiles> is a member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285℃) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction. It has a role as a polar aprotic solvent. It is a sulfone and a member of tetrahydrothiophenes. It derives from a hydride of a tetrahydrothiophene.
The molecule <smiles>COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC</smiles> is berberine. It has the role of geroprotector. It has the role of antioxidant. It has the role of metabolite. It has the role of hypoglycemic agent. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It has the role of antineoplastic agent. It has the role of antilipemic drug. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor. It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor. It has the role of potassium channel blocker. It has the role of EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It has the role of EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It has the role of EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor. It has the role of EC 1.21.3.3 (reticuline oxidase) inhibitor. It has the role of EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor. It has the role of EC 2.7.11.10 (IkappaB kinase) inhibitor. It has the role of EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor. It is also related to or classified as berberine alkaloid, organic heteropentacyclic compound, alkaloid antibiotic, botanical anti-fungal agent.
The molecule <smiles>C1(=C(C=CC=C1)Cl)[N+](=O)[O-]</smiles> is A C-nitro compound that is nitrobenzene in which one of the ortho- hydrogens has been replaced by chlorine. It is also related to or classified as C-nitro compound, monochlorobenzenes.
The molecule <smiles>Oc1ccc(\C=C\C=O)cc1O</smiles> is A cinnamaldehyde that is (E)-cinnamaldehyde substituted at positions 3 and 4 on the phenyl ring by hydroxy groups. It has the role of metabolite.  It is also related to or classified as catechols . It is also related to or classified as cinnamaldehydes.
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\\CC/C(=C\\COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an undecaprenyl phosphate having two (E)- and eight (Z)-double bonds. It is a conjugate acid of a ditrans,polycis-undecaprenyl phosphate(2-).
The molecule <smiles>C=1C=CC2=C(C1)CC(C2)=NO</smiles> is indan-2-one oxime. Its functional parent is indan-2-one. It is also related to or classified as ketoxime . It is also related to or classified as indanes.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(C(=O)CCC3=CC=C(OC)C=C3)=C(O)C=C(O)C2)CO</smiles> is 4-Methoxyphlorizin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H+].C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N</smiles> is an organic cation that is the conjugate acid of phenazopyridine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a phenazopyridine.
The molecule <smiles>O=C(N(C1=CC=C(Cl)C=C1)C2CCN(CCC=3C=CC=CC3)CC2)CC</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-(4-chlorophenyl)-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It is a synthetic analogue of fentanyl. It has the role of opioid analgesic. It has the role of mu-opioid receptor agonist.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as piperidines, tertiary amino compound, monochlorobenzenes.
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C</smiles> is a penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin, a penicillin allergen and a beta-lactam antibiotic. It is a conjugate acid of an ampicillin(1-).
The molecule <smiles>O1C(OC2=C(C(OC)=C(C(O)=C2)CC(=O)C3=C(O)C=C(O)C=C3)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O</smiles> is 6-{4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O</smiles> is a galactosylceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a sphinga-4E,14Z-dienine and an icosanoic acid.
The molecule <smiles>COc1cc2CCN(C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O</smiles> is berbamunine. It is also related to or classified as bisbenzylisoquinoline alkaloid, isoquinolinol, benzyltetrahydroisoquinoline.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and tetracosanoyl respectively. It derives from an octadecanoic acid and a tetracosanoic acid.
The molecule <smiles>O(C(=O)[C@H](NCC1=CC=CC=C1)C)C</smiles> is N.alpha.-Benzyl-D-alanine methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having 3-hydroxylinoleoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
The molecule <smiles>CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O</smiles> is a beta-hydroxy ketone that is 5-hydroxydecan-3-one substituted by a 4-hydroxy-3-methoxyphenyl moiety at position 1; believed to inhibit adipogenesis. It is a constituent of fresh ginger. It has a role as an antineoplastic agent and a plant metabolite. It is a beta-hydroxy ketone and a member of guaiacols.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=C3O[C@@H]([C@@H](O)[C@@H](O)C3=C(OC)C2)C4=CC=C(O)C=C4)CC=C(C)C)CO</smiles> is 3,4,7-Trihydroxy-5-methoxy-8-prenylflavan 7-O-beta-D-glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=C(S[C@@]2(N1CC3=CN=C(N=C3N2)C)[C@H](C)O)CCOP(=O)(O)OP(=O)(O)O</smiles> is a pyrimidinothiazolopyrimidine that is dihydrothiochrome diphosphate in which the hydrogen at position 9a has been replaced by a 2-hydroxyethyl group. It is a pyrimidinothiazolopyrimidine, an organic diphosphate and a secondary alcohol.
The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)[O-]</smiles> is a pteroate that is the conjugate base of 7,8-dihydropteroic acid, arising from deprotonation of the carboxy group. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a pteroate. It is a conjugate base of a 7,8-dihydropteroic acid.
The molecule <smiles>C1[C@@]2(C=3CC[C@]4(C(C3CC[C@]2(C([C@H](C1)O)(C)C)[H])CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])C)C</smiles> is c-14 demethylated eburicol. It has the role of fungal metabolite. Its functional parent is eburicol. It is also related to or classified as 3beta-sterol .
The molecule <smiles>CC1=C(C=CC=N1)C(=O)N</smiles> is a pyridinecarboxamide that is nicotinamide substituted by a methyl group at C-2. It has a role as a metabolite. It derives from a nicotinamide.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylethanolamine 32:1 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a phosphatidylethanolamine 32:1 zwitterion and a tetradecanoate ester. It is a tautomer of a 1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>[H][C@@]1(CC([O-])=O)OC(C)(C)[C@]2([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]33O[C@@H]3C([O-])=O)[C@@]12CO</smiles> is the dicarboxylate anion of limonoic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>OC(=O)CC(Cc1ccccc1)C(O)=O</smiles> is A dicarboxylic acid consisting of succinic acid carrying a 2-benzyl substituent. It has the role of bacterial xenobiotic metabolite. Its functional parent is succinic acid. It is a conjugate acid of 2-benzylsuccinate(2-). It is a conjugate acid of (R)-2-benzylsuccinate. It is also related to or classified as dicarboxylic acid.
The molecule <smiles>O(CCCC)CCOCCOCCO</smiles> is Triethylene glycol monobutyl ether. It is also related to or classified as poly(ethylene glycol) .
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(OC)=CC(O)=C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Azaleatin 3-rutinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C\\C2=CC(=C(C=C2)O)O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of cis-caffeic acid with the 5-hydroxy group of (+)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a cis-caffeic acid and a (+)-quinic acid.
The molecule <smiles>C=1C[C@@]2(CCC1C)[C@@H](CC[C@H]2C(C)(C)O)C</smiles> is (-)-alpha-acorenol. It has the role of metabolite. It is also related to or classified as sesquiterpene .
The molecule <smiles>OC(=O)CNC(=O)c1ccccc1O</smiles> is an N-acylglycine in which the acyl group is specified as 2-hydroxybenzoyl. It has the role of uremic toxin. It has the role of human xenobiotic metabolite. Its functional parent is glycine. It is a conjugate acid of salicylurate. It is also related to or classified as N-acylglycine . It is also related to or classified as secondary carboxamide .
The molecule <smiles>OP(O)(=O)OP(O)(O)=O</smiles> is an acyclic phosphorus acid anhydride obtained by condensation of two molecules of phosphoric acid. It has the role of Escherichia coli metabolite. It is a conjugate acid of diphosphate(1-). It is also related to or classified as phosphorus oxoacid, acyclic phosphorus acid anhydride.
The molecule <smiles>CC(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 a short-chain, methyl-branched fatty acyl-CoA that is the S-isobutyryl derivative of coenzyme A. It has a role as a human metabolite and a mouse metabolite. It is a short-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It derives from a coenzyme A and an isobutyric acid. It is a conjugate acid of an isobutyryl-CoA(4-).
The molecule <smiles>C1=CC=C(C=C1)C[C@@]2(O/C(=C\\C3=CC=CC=C3)/C(=O)O2)C(=O)O</smiles> is a member of the class of dioxolanes that is 1,3-dioxolane substituted by a carboxy, benzyl and benzylidene groups at positions 2, 2 and 4, respectively. It is a phytotoxic metabolite of the grape black rot fungus Guignardia bidwellii. It has a role as a fungal metabolite. It is a monocarboxylic acid, a dioxolane and a member of benzenes. It is a conjugate acid of a phenguignardate.
The molecule <smiles>O(CCCCCC)C(=O)C=1OC=CC1</smiles> is Hexyl 2-furoate. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O</smiles> is the 3-O-sulfo derivative of glycolithocholic acid. Its functional parent is glycolithocholic acid. It is a conjugate acid of sulfoglycolithocholate anion. It is a conjugate acid of sulfoglycolithocholate(2-). It is also related to or classified as steroid sulfate, bile acid glycine conjugate.
The molecule <smiles>S(OC(CC1=CC(OC)=CC=C1)CCC(O)=O)(O)(=O)=O</smiles> is 5-(3-methoxyphenyl)-4-(sulfooxy)pentanoic acid. It is also related to or classified as alkyl sulfate, fatty acid derivative.
The molecule <smiles>CCCC(C)(COC(=O)N)COC(=O)NC(C)C</smiles> is a carbamate ester that is the mono-N-isopropyl derivative of meprobamate (which is a significant metabolite). Carisoprodol interrupts neuronal communication within the reticular formation and spinal cord, resulting in sedation and alteration in pain perception. It is used as a muscle relaxant in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm. It has a role as a muscle relaxant.
The molecule <smiles>C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O.Cl.Cl</smiles> is the dihydrochloride salt of ciprofloxacin. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antibacterial drug, a topoisomerase IV inhibitor and an antiinfective agent. It contains a ciprofloxacin hydrochloride (anhydrous).
The molecule <smiles>O=C1OC(C(CCCC[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)O)CO)C)C)CC(O)CC(=O)NC(C(N(C1C(CC)C)C)=O)CC3=CC=CC=C3</smiles> is Colletotrichamide C. It is also related to or classified as glycoside . It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC(=C2)/C=C/C4=C(O)C=C(OC5OC(C(O)C(O)C5O)CO)C=C4)CO</smiles> is 3,4,5-trihydroxy-6-{3-[(E)-2-(2-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[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)C)O)O)O)O)O)O)O</smiles> is a branched amino trisaccharide consisting of 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been glycosylated by a alpha-L-fucopyranosyl group. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-D-GlcpNAc and an alpha-L-Fucp-(1->6)-D-GlcpNAc.
The molecule <smiles>CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is dianion of 1-deoxy-D-altro-heptulose 7-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as ketoheptose phosphate, organophosphate oxoanion.
The molecule <smiles>O(C(C1=CC=CC=C1)C(OC)=O)C</smiles> is Acetic acid, methoxyphenyl-, methyl ester. It is also related to or classified as benzyl ether.
The molecule <smiles>C[NH+](C)CCC1=CNC2=C1C(=CC=C2)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion resulting from the protons from the phosphate group and the protonation of the tertiary amino group of psilocybin. The major species at pH 7.3 It has a role as a fungal metabolite, a hallucinogen, a prodrug and a serotonergic agonist. It is a conjugate base of a psilocybin.
The molecule <smiles>O(C1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)CO</smiles> is Quercetin 3-glucosyl-(1->2)-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O1</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 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid. Its functional parent is 14,15-EET. It is a conjugate acid of 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>CC(C)NC[C@H](C1=CC(=CC(=C1)O)O)O</smiles> is a 5-[1-hydroxy-2-(isopropanylamino)ethyl]benzene-1,3-diol that is the (S)-enantiomer of orciprenaline. It is a conjugate base of a (S)-orciprenaline(1+). It is an enantiomer of a (R)-orciprenaline.