mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O</smiles> is a member of the class of hydroxyisoflavans that is isoflavan substituted by hydroxy groups at positions 7 and 2' and a methoxy group at position 4'. Isolated from Glycyrrhiza uralensis, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent, a plant metabolite and a phytoalexin. It is an aromatic ether, a member of hydroxyisoflavans and a methoxyisoflavan.
The molecule <smiles>FC(F)(F)C1=C(C(F)=NC=C1)C(O)=O</smiles> is 2-Fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>C(CS)C(=O)O</smiles> is a mercaptopropanoic acid that is propanoic acid carrying a sulfanyl group at position 3. It has a role as an algal metabolite. It is a conjugate acid of a 3-mercaptopropionate.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a glycosylrhamnose consisting of alpha-L-rhamnose having an alpha-D-glucosyl residue attached at the 3-position. It has a role as an epitope.
The molecule <smiles>C[C@H](CC(=O)CC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)NC(=O)C)C)C</smiles> is a triterpenoid saponin isolated from the sponge Melophlus sarasinorum and has been shown to exhibit antimicrobial activity. It has a role as an antimicrobial agent and a marine metabolite. It is an amino pentasaccharide, a triterpenoid saponin and a tetracyclic triterpenoid.
The molecule <smiles>CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/CO)O)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C</smiles> is a cyclosporin A derivative that is cyclosporin A in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has undergone allylic oxidation to give the corresponding primary allylic alcohol, and in which residue 9 (N-methylleucine) has undergone oxidation so as to introduce a hydroxy group at the carbon bearing the two methyl groups. It has a role as a drug metabolite. It is a cyclosporin A derivative, a tertiary alcohol and a primary allylic alcohol. It derives from a cyclosporin A metabolite M1 and a cyclosporin A metabolite M17.
The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5CC[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of deoxycholic acid. It derives from a coenzyme A and a deoxycholic acid. It is a conjugate acid of a deoxycholoyl-CoA(4-).
The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C(=CC=C3)C[C@H](O)C(O)(C)C)NC2C(C=C)(C)C)C</smiles> is Rubrumazine B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>FC1=CC=C(C=C1)C#N</smiles> is 4-Fluorobenzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O</smiles> is a galactopyranose having D-configuration. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a D-galactose and a galactopyranose.
The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/CC/C=C(\\C)/CCCC(C)(C)O)/C)/C)/C)C</smiles> is a carotenol obtained by formal hydration across the double bonds a position 1 of neurosporene. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a neurosporene.
The molecule <smiles>CC1=NC=C(C(=N1)N)COP(=O)(O)OP(=O)(O)O</smiles> is an aminopyrimidine that is pyrimidin-4-amine substituted by a methyl group at position 2 and a diphosphooxymethyl group at position 5. It has a role as an Escherichia coli metabolite. It is an aminopyrimidine and an alkyl diphosphate. It is a conjugate acid of a 4-amino-2-methyl-5-diphosphonatooxymethylpyrimidine(3-).
The molecule <smiles>C[NH2+][C@@H](CC1=CN=CN1)C(=O)[O-]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(alpha)-methyl-L-histidine. It is a tautomer of a N(alpha)-methyl-L-histidine.
The molecule <smiles>C1=C(C=CC(=C1)CNC(N(C2CCN(CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C</smiles> is A member of the class of ureas in which three of the four hydrogens are replaced by 4-fluorobenzyl, 1-methylpiperidin-4-yl, and 4-(isopropyloxy)benzyl groups. An atypical antipsychotic that is used (in the form of its tartrate salt) for treatment of hallucinations and delusions associated with Parkinson's disease. It has the role of 5-hydroxytryptamine 2A receptor inverse agonist. It has the role of antipsychotic agent. It has the role of serotonergic antagonist.     It is also related to or classified as monofluorobenzenes . It is also related to or classified as piperidines, aromatic ether, ureas, tertiary amino compound.
The molecule <smiles>N#CC=1C=C(CC)C=CC1</smiles> is 3-Ethylbenzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>CCC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O</smiles> is a hydroxycoumarin that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenylpropyl group. It has a role as an anticoagulant and an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor.
The molecule <smiles>N[C@@H](Cc1cc(\N=C\Cc2ccccc2)c(O)cc1O)C(O)=O</smiles> is an imine that is L-tyrosine bearing an additional hydroxy substituent at position 2 as well as a (2-phenylethylidene)amino substituent at position 5. It has the role of metabolite. Its functional parent is 2-phenylethylamine. It is also related to or classified as imine . It is also related to or classified as L-tyrosine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCN1C[C@@]2(CC[C@@H](C34[C@@H]2C[C@@H](C31)[C@@]5(CC[C@@H]6C[C@@H]4[C@@H]5C(=O)O6)OC(=O)C)OC)C</smiles> is a diterpene alkaloid isolated from the roots of Delphinium denudatum that exhibits antifungal activity. It has a role as an antifungal agent. It is a delta-lactone, an ether, an acetate ester, a bridged compound, a tertiary amine and a diterpene alkaloid.
The molecule <smiles>S(C=1N=CC=CC1C(O)=O)CC</smiles> is 2-(Ethylthio)nicotinic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>[215Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 214.999415 and half-life of 1.781 ms. It is also related to or classified as polonium atom .
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCC2=CC=CC=C2)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-phenyloctanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O</smiles> is the amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-gamma-glutamyl-L-glutamic acid. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate acid of a coenzyme gamma-F420-2(5-) and a coenzyme gamma-F420-2(4-).
The molecule <smiles>C[C@@H](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O</smiles> is an optically active tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as an (R)-2-hydroxypropyl group at position 10. It is also related to or classified as H3HP-DO3A .
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,3-diglyceride in which both acyl groups are specified as linoleoyl. It is a 1,3-diglyceride and a dilinoleoylglycerol. It derives from a linoleic acid.
The molecule <smiles>ClC=1SC(=C(N1)C)C(OCC)=O</smiles> is Ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate. It is also related to or classified as aromatic carboxylic acid, thiazoles.
The molecule <smiles>[O-][As]=O.[Na+]</smiles> is an inoganic sodium salt with formula with formula NaAsO2. It has a role as an insecticide, an antibacterial agent, a herbicide, a rodenticide, a carcinogenic agent, an antineoplastic agent and an antifungal agent. It is an arsenic molecular entity and an inorganic sodium salt.
The molecule <smiles>CCCCCCCCCC/C=C\\CCCCCCCCCC(=O)O</smiles> is a docosenoic acid having a cis-double bond at position 11. It has a role as a Daphnia tenebrosa metabolite. It is a conjugate acid of a cetoleate.
The molecule <smiles>C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O</smiles> is tetracycline in which the 5beta-hydrogen is replaced by a hydroxy group, while the 6alpha-hydroxy group is replaced by hydrogen. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has a role as an antibacterial drug and an antimalarial.
The molecule <smiles>C1(CCCCCCCCCCC2C(CCCCCCCCCCCCCCC[C@@H](O)C(C(OC[C@H]3O[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)COP(O)(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)C2)C(C1)CCCCCCCCCCCCCCCCCC</smiles> is A trehalose monomycolate that is alpha,alpha-trehalose 6-phosphate carrying an additional mycolyl substituent at position 6'. It is also related to or classified as trehalose phosphate, trehalose monomycolate, monoacyl alpha,alpha-trehalose.
The molecule <smiles>FC1=CC=C(F)C(=C1)COC2=CC=C(OC3=CC=C(OCC)C=C3N)C=C2</smiles> is SEA0400. It has the role of inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)[C@@H](C1=CC=C(C=C1)O)N</smiles> is a dipeptide consisting of N-butyl-L-alaninamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen. It is a dipeptide and a L-alanine derivative.
The molecule <smiles>CCCCCCCCCCCCN1C[C@@H](OC[C@H]1C)C</smiles> is a 4-dodecyl-2,5-dimethylmorpholine in which the stereocentre adjacent to the oxygen has S configuration, whilst that adjacent to the nitrogen has R configuration. It is an enantiomer of a (2R,5S)-4-dodecyl-2,5-dimethylmorpholine.
The molecule <smiles>S1C2=C(NC=NC2=O)C=C1</smiles> is 1,4-Dihydrothieno[3,2-d]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>[214Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 213.995186 and half-life of 164.3 mus. It is also related to or classified as polonium atom .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC/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 a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CCC2=CC=CC=C2)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a glycodihydroceramide having a 6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen; a C6"-modified alpha-GalCer derivative. It has a role as an epitope. It derives from an alpha-D-galactose.
The molecule <smiles>CC(O)CN1CCN(CCN(CCN(CC1)CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of 2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acid (HP-DO3A). It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>CCCC1=CC(=C(C(=C1)OC)O)CC2=C(C(=CC(=C2)CCC)OC)O</smiles> is a diarylmethane that is diphenylmethane substituted by hydroxy group at positions 2 and 2', methoxy groups st positions 3 and 3', and propyl groups at positions 5 and 5' respectively. It is a diarylmethane and a member of guaiacols. It derives from a hydride of a diphenylmethane.
The molecule <smiles>C[C@]12CC[C@H](C1(C)C)C[C@H]2OP(=O)([O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (-)-bornyl diphosphate; major species at pH 7.3. It is a conjugate base of a (-)-bornyl diphosphate.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)OC2=CC=CC=C2C(=O)O)O</smiles> is a dimeric benzoate ester obtained by intermolecular condensation between the carboxy of one molecule of salicylic acid with the phenol group of a second. It is a prodrug for salycylic acid that is used for treatment of rheumatoid arthritis and osteoarthritis and also shows activity against type II diabetes. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antirheumatic drug, a hypoglycemic agent, an antineoplastic agent, an EC 3.5.2.6 (beta-lactamase) inhibitor and a prodrug. It is a benzoate ester, a member of benzoic acids, a member of phenols and a member of salicylates. It derives from a salicylic acid.
The molecule <smiles>FC=1C=2NC(=CC(=O)C2C=C(F)C1)C</smiles> is 6,8-Difluoro-2-methylquinolin-4-ol.  It is also related to or classified as organofluorine compound . It is also related to or classified as quinolone.
The molecule <smiles>C1C2=C(CCC1)C(N(C2=O)C=3C=CC(=CC3)Cl)=O</smiles> is A member of the class of phthalimides that is 4,5,6,7-tetrahydrophthalimide in which the nitrogen has been substituted by a p-chlorophenyl group. It is used as a herbicide. It has the role of herbicide. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor.  It is also related to or classified as phthalimides . It is also related to or classified as maleimides, monochlorobenzenes.
The molecule <smiles>C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O</smiles> is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 3', 4' and 7. It is found in Acacia mearnsii, Vernonia anthelmintica and Dalbergia odorifera and has a protective affect against oxidative stress-induced mitochondrial dysfunction. It has a role as an antioxidant, a protective agent and a metabolite. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
The molecule <smiles>CCC(C)C(C(=O)O)O</smiles> is a branched-chain fatty acid that is 3-methylpentanoic acid carrying a hydroxy substitutent at position 2. It is a branched-chain fatty acid, a short-chain fatty acid and a 2-hydroxy fatty acid. It is a conjugate acid of a 2-hydroxy-3-methylpentanoate.
The molecule <smiles>O=C([O-])CCC1NC(=S)NC1=O</smiles> is 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate. It is also related to or classified as carboxylic acid anion . It is also related to or classified as imidazolidinone.
The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O</smiles> is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by a methoxy group at position 4'. It has a role as a phytoestrogen and a plant metabolite. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from a daidzein. It is a conjugate acid of a formononetin(1-).
The molecule <smiles>CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O)C)O</smiles> is a polyphenol that is a phloroglucinol derivative isolated from the rhizomes of Dryopteris crassirhizoma and has been shown to exhibit radical scavenging and antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a beta-hydroxy ketone, a methyl ketone, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.
The molecule <smiles>S1C(C(NC1)C(O)=O)(C)C</smiles> is 5,5-Dimethyl-1,3-thiazolane-4-carboxylic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[216Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 216.001905 and half-life of 0.145 s. It is also related to or classified as polonium atom .
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@@H]([C@H](OC([C@@H]1N)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is a UDP-amino sugar consisting of UDP-D-glucosamine having a (3R)-3-hydroxytetradecanoyl group attached at the 3-position of the glucosamine ring. It is a conjugate acid of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine(1-).
The molecule <smiles>OC(=O)\C=C\C(O)=O.[H][C@@]1(CCCN1C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1</smiles> is the fumaric acid salt of clemastine. An antihistamine with antimuscarinic and moderate sedative properties, it is used for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions. It has the role of H1-receptor antagonist. It has the role of muscarinic antagonist. It has the role of anti-allergic agent. It has the role of antipruritic drug. It is also related to or classified as fumarate salt.
The molecule <smiles>CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl</smiles> is a hydrochloride salt resulting from the reaction of equimolar amounts of diltiazem and hydrogen chloride. A calcium-channel blocker and vasodilator, it is used in the management of angina pectoris and hypertension. It has a role as an antihypertensive agent, a vasodilator agent and a calcium channel blocker. It contains a diltiazem(1+). It is an enantiomer of an ent-diltiazem hydrochloride.
The molecule <smiles>CSCCCC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a thia-alkylglucosinolate that has a 4-(methylsulfanyl)butyl side chain attached to the sulfonated oxime group. It derives from a butylglucosinolate. It is a conjugate base of a glucoerucin.
The molecule <smiles>C1=CC=NC(=C1)SSC2=CC=CC=N2</smiles> is a member of the class of pyridines that is pyridine which is substituted by a pyridin-2-yldisulfanediyl group at position 2. It is a reagent used in molecular biology as an oxidizing agent. Also used in peptide synthesis and for detecting thiols. It has a role as an oxidising agent. It is an organic disulfide and a member of pyridines.
The molecule <smiles>OC1C(=CC(=O)C(O)=C1)C=CC(O)=O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the olefinic hydrogens at position 3 has been replaced by a 4,6-dihydroxy-3-oxocyclohexa-1,4-dien-1-yl group. It has the role of plant metabolite. Its functional parent is acrylic acid. It is also related to or classified as enol . It is also related to or classified as secondary alcohol .  It is also related to or classified as enone . It is also related to or classified as cyclohexenones, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>Cl.COC1=C(OC)C=C2CNCCC2=C1</smiles> is the hydrochloride salt of heliamine. It has the role of plant metabolite. It is also related to or classified as hydrochloride.
The molecule <smiles>CCCC/C=C\\CCCCCCCCCCCC(=O)[O-]</smiles> is an octadecenoate that is the conjugate base of (13Z)-octadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13Z)-octadecenoic acid.
The molecule <smiles>C1=CC(=C(C=C1C[C@H](C(=O)[O-])OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O</smiles> is a stereoisomer of rosmarinate having (R)-configuration. It has a role as a plant metabolite. It is a conjugate base of a (R)-rosmarinic acid.
The molecule <smiles>C1CCCCCCCCCCCCC1</smiles> is A cycloalkane that consists of fourteen carbons each bonded with two hydrogens. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as cycloalkane .
The molecule <smiles>C1CC(=O)N(C1=O)OC(=O)CC2=CC(=C(C=C2)O)[N+](=O)[O-]</smiles> is the ester formed between N-hydroxysuccinimide and (4-hydroxy-3-nitrophenyl)acetic acid. It has a role as a hapten. It is a N-hydroxysuccinimide ester and a member of 2-nitrophenols. It contains a (4-hydroxy-3-nitrophenyl)acetyl group. It derives from a (4-hydroxy-3-nitrophenyl)acetic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)OCCN)O)CO)CO)O)O</smiles> is a pentasaccharide derivative consisting of beta-D-galactose at the reducing end linked glycosidically to a 2-aminoethyl group, while having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosyl moiety at the 3-position. It is a glycoside and a pentasaccharide derivative. It derives from an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp.
The molecule <smiles>ClC=1N=C(Cl)C=CC1C(O)=O</smiles> is 2,6-Dichloronicotinic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2</smiles> is a piperidinecarboxylate ester that is piperidine which is substituted by a methyl group at position 1 and by phenyl and ethoxycarbonyl groups at position 4. It is an analgesic which is used for the treatment of moderate to severe pain, including postoperative pain and labour pain. It has a role as an opioid analgesic, a kappa-opioid receptor agonist, a mu-opioid receptor agonist and an antispasmodic drug. It is an ethyl ester, a piperidinecarboxylate ester and a tertiary amino compound. It is a conjugate base of a pethidine(1+).
The molecule <smiles>[Be]=O</smiles> is a beryllium molecular entity consisting of beryllium (+2 oxidation state) and oxide in the ratio 1:1. In the solid state, BeO adopts the hexagonal wurtzite structure form while in the vapour phase, it is present as discrete diatomic covalent molecules. It has a role as a carcinogenic agent. It is a beryllium molecular entity and a metal oxide.
The molecule <smiles>[H][C@@]1(Oc2c(OC)cc3ccc(=O)oc3c2O[C@@H]1CO)c1ccc(O)c(OC)c1</smiles> is an organic heterotricyclic compound that is 2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one substituted by 4-hydroxy-3-methoxy phenyl group at position 3, a hydroxymethyl group at position 2 and a methoxy group at position 5 (the 2R,3R stereoisomer). It exhibits anti-inflammatory activity. It has the role of metabolite. It has the role of anti-inflammatory agent. It is also related to or classified as primary alcohol . It is also related to or classified as delta-lactone .  It is also related to or classified as phenols . It is also related to or classified as organic heterotricyclic compound, aromatic ether.
The molecule <smiles>CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNCCCCN)O</smiles> is a member of the class of bleomycins that is used in sclerotherapy for cervicofacial lymphatic malformations. It has a role as an antineoplastic agent, an apoptosis inducer and a bacterial metabolite.