mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1C23C(C(C4OC4C2O)(C1=O)C)C(C56C3CCC(O)(C5)C(C6)=C)C(O)=O</smiles> is Gibberellin A93. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>CCC1CCC(=O)O1</smiles> is a gamma-lactone that is oxolan-2-one substituted by an ethyl group at position 5. It has a role as a human blood serum metabolite.
The molecule <smiles>S(C(=NO)CCCCCCCCSC)C[C@H](N)C(O)=O</smiles> is an S-substituted L-cysteine in which the thiol hydrogen of L-cysteine has been replaced by a 9-(methylthio)nonylhydroximoyl group. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as N-hydroxyimidothioate . It is also related to or classified as S-substituted L-cysteine . It is also related to or classified as methyl sulfide .
The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin 40:1 obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is tricosanoic acid. Its functional parent is 14-methylhexadecasphingosine. It is also related to or classified as sphingomyelin 40:1 .
The molecule <smiles>CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O</smiles> is a beta-D-glucosiduronic acid that is the ethyl derivative of beta-D-glucuronic acid. It has a role as a human urinary metabolite.
The molecule <smiles>C1CCCC[NH2+]1</smiles> is the conjugate acid of piperidine; major species at pH 7.3. It is a conjugate acid of piperidine. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>C(=C/[C@H](C/C=C\C/C=C\CC)O)/C=C/C=C/[C@@H](CCCCCC(O)=O)O</smiles> is A docosanoid that is (8E,10E,12Z,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 7R and 14S. An intermediate of specialised proresolving mediators. It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. It is a conjugate acid of (7R,14S)-dihydroxy-(8E,10E,12Z,16Z,19Z)-docosapentaenoate.  It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as long-chain fatty acid . It is also related to or classified as docosanoid, hydroxy polyunsaturated fatty acid.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)NC2=NN=C(O2)C3=CC=NC=C3)F</smiles> is 2-fluoro-N-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(NC1=NC2=CC=C3C(N=CS3)=C2S1)C4=CC5=C(C=C4)C=CC=C5</smiles> is kIN1148, a small-molecule IRF3 agonist, is a novel influenza vaccine adjuvant found to enhance flu vaccine efficacy. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1=C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(C[C@H]([C@H](C4(C)C)O)O)C</smiles> is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries two alpha-configured hydroxy groups at C-2 and C-3. It has a role as a plant metabolite.
The molecule <smiles>[O-]c1c(Cl)c(Cl)c([O-])c(Cl)c1Cl</smiles> is dianion of tetrachlorohydroquinone arising from deprotonation of both phenol groups; major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>[H][C@@](C)(CCC(=O)C(C)C(=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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oic acid and coenzyme A. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-). It is also related to or classified as cholestanoyl-CoA.
The molecule <smiles>S(CCCCCCCCN=C=S)C</smiles> is an isothiocyanate that is octane in which two of the terminal methyl hydrogens at positions 1 and 8 have been replaced by isothiocyanato and methylsulfanyl groups. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as isothiocyanate . It is also related to or classified as methyl sulfide .
The molecule <smiles>C[n+]1c(-c2ccc(NCCCNC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CC(O)=O)cc2)c2cc(N)ccc2c2ccc(N)cc12</smiles> is A combined intercalating and chelating reagent. The iron chelate, prepared by adding Fe(NH4)2(SO4)2, effects random oxidative cleavage of DNA in the presence of O2 and a reducing agent. This activity is useful as a footprinting probe. It has the role of chelator. It is also related to or classified as phenanthridines.
The molecule <smiles>C1[C@H]([C@@H]([C@H](C(O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycosylxylose that is D-xylopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-glucopyranosyl derivative. It derives from a beta-D-glucose and a D-xylopyranose.
The molecule <smiles>P(O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC=3C(=NC=NC32)N)COP(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(NC5=O)=O)CO)(=O)[O-])([O-])(=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as dinucleotide . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(C(O)=O)CCCCC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> is A docosanoid that consists of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid carrying an oxo substituent at position 7. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoate.  It is also related to or classified as enone . It is also related to or classified as docosanoid, oxo fatty acid.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC(=N1)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of ribavirin carboxylic acid arising from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as aromatic carboxylate .
The molecule <smiles>OC1(O)[C@@]23N(C(=N[C@H]([C@@H]2N=C(N3)N)CO)N)CC1O</smiles> is 11-Hydroxydecarbamoylsaxitoxin. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of alpha-D-glucopyranose, beta-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds. It is also related to or classified as glucotriose.
The molecule <smiles>C(C[NH+]=C(N)N)[C@@H]([C@@H](C(=O)[O-])[NH3+])O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (3S)-3-hydroxy-L-arginine It is a conjugate acid of a (3S)-3-hydroxy-L-arginine.
The molecule <smiles>S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CCCCCCCSC</smiles> is an omega-(methylsulfany)alkyl desulfoglucosinolate in which the omega-(methylsulfany)alkyl group is specified as 7-(methylsulfanyl)heptyl. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as omega-(methylsulfanyl)alkyl desulfoglucosinolate.
The molecule <smiles>CC1=CC=C(O1)\C=N\NC(=O)C1=C(OC2=CC=CC=C2)C=CC=C1</smiles> is beta-catenin - TCF interaction inhibitor. It is also related to or classified as Wnt signalling inhibitor.
The molecule <smiles>COc1cc(C=CC)c(C)cc1O</smiles> is an isoeugenol derivative carrying a 5-methyl substituent. Its functional parent is isoeugenol. It is also related to or classified as phenylpropanoid.
The molecule <smiles>O1C2=C3C(=C(C)C(=C2)O)[C@@H]([C@@H](C)O[C@@H]3C[C@@H]1C4=CC(OC)=C(O)C=C4)C</smiles> is Citrifelin B. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1C(=O)C(=C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O</smiles> is a dTDP-sugar having 2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose(2-).
The molecule <smiles>C(C(O)=O)C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> is A oxodocosahexaenoic acid that consists of (4Z,8E,10Z,13Z,16Z,19Z)-docosahexaenoic acid carrying an oxo substituent at position 7. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoate.  It is also related to or classified as enone . It is also related to or classified as oxodocosahexaenoic acid.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-37677. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@@]1(C=2C=C3C=4C(=CC5=C(CN(C)C)C(=CC=C5N4)O)CN3C(C2COC1=O)=O)O.Cl</smiles> is topotecan hydrochloride. It has the role of antineoplastic agent. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. It is also related to or classified as pyranoindolizinoquinoline.
The molecule <smiles>Clc1ccc(cc1)-c1ccccc1</smiles> is A monochlorobiphenyl carrying a chloro substituent at position 4. It is also related to or classified as monochlorobiphenyl .
The molecule <smiles>[O-]C(=O)COC(CC([O-])=O)C([O-])=O</smiles> is tricarboxylate anion of (carboxymethoxy)succinic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>O=C(C1=C(O)C=C(OC)C(=C1)C)/C=C/C=C/C</smiles> is 1-(2′-Hydroxy-4′-methoxy-5′-methylphenyl)-E,E-2,4-hexadien-1-one. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]</smiles> is a substituted aniline that is N,N-dipropylaniline substituted by a nitro groups at positions 2 and 6 and a trifluoromethyl group at position 4. It is an agrochemical used as a pre-emergence herbicide. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is a C-nitro compound, a member of (trifluoromethyl)benzenes and a substituted aniline.
The molecule <smiles>O=C(C=1C(C=2C=C(C=CC2)O)NC(NC1C)=S)OCC</smiles> is A member of the class of thioureas that is 3,4-dihydropyrimidine-2(1)-thione substituted by a 3-hydroxyphenyl group at position 4, an ethoxycarbonyl group at position 5, and a methyl group at position 6. It is also related to or classified as ethyl ester . It is also related to or classified as phenols .  It is also related to or classified as enoate ester . It is also related to or classified as thioureas.
The molecule <smiles>C(#[N+][O-])CCCCCCSC</smiles> is A nitrile oxide that is hexane in which two of the terminal methyl hydrogens at positions 1 and 6 have been replaced by oxidonitrile and methylsulfanyl groups. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as nitrile oxide . It is also related to or classified as methyl sulfide .
The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O</smiles> is the organophosphate oxoanion that at pH 7.3 is the major microspecies present of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=C(C(=C(C=C24)Br)O)[Hg])Br)C(=O)O.O</smiles> is a xanthene dye that is fluorescein bearing bromine substituents at positions 2 and 7 as well as a hydroxymercurio substituent at position 4. It has a role as an antiseptic drug, a fluorochrome and a histological dye. It is an organobromine compound, a xanthene dye, a member of benzoic acids and an arylmercury compound. It derives from a fluorescein. It is a conjugate acid of a 2,7-dibromo-4-hydroxymercurifluorescein(2-).
The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@@H]1C(C)C)CCC2</smiles> is Cyclo(D)-Pro-(D)-Val. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[O-]C(CC/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CCCCC)O)=O</smiles> is A hydroxydocosapentaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxydocosapentaenoate.
The molecule <smiles>CCN(CC)C1=CC=C(C=C1)N=NC2=CC=CC=C2</smiles> is an azobenzene that is N,N-diethylaniline substituted at position 4 by a phenylazo group. It has a role as a dye and a mutagen. It is a member of azobenzenes, a tertiary amino compound and a substituted aniline.
The molecule <smiles>CCC(=O)N1CC[C@@H](C1)NC1=C2CN(CCC2=NC=N1)C1=CC(=C(OC)N=C1)C(F)(F)F</smiles> is A pyridopyrimidine that is 5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine substituted by [(3S)-1-propanoylpyrrolidin-3-yl]amino and 6-methoxy-5-(trifluoromethyl)pyridin-3-yl groups at positions 4 and 6, respectively. It has the role of EC 2.7.1.153 (phosphatidylinositol-4,5-bisphosphate 3-kinase) inhibitor. It has the role of immunomodulator. It is also related to or classified as tertiary carboxamide .   It is also related to or classified as organofluorine compound .  It is also related to or classified as pyridopyrimidine . It is also related to or classified as pyridines, aromatic ether, pyrrolidines, secondary amino compound.
The molecule <smiles>COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)cc3)c2cc1O</smiles> is the conjugate acid of (S)-N-methylcoclaurine; major species at pH 7.3. It is a conjugate acid of (S)-N-methylcoclaurine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)(O)OP(=O)(O)O)O</smiles> is a deoxyinosine phosphate compound having a diphosphate group at the 5'-position. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-diphosphate and a deoxyinosine phosphate. It derives from an IMP. It is a conjugate acid of a 2'-deoxyinosine 5'-diphosphate(3-).
The molecule <smiles>C/C=C\\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=C4C=C(C=C5)O)CO</smiles> is an indole alkaloid that is sarpagan bearing hydroxy groups at positions 10 and 17. It is an indole alkaloid, a tertiary amino compound, a secondary amino compound, a member of phenols and a primary alcohol. It derives from a hydride of a sarpagan.
The molecule <smiles>CCc1cccc(C)c1</smiles> is A derivative of toluene bearing an additional ethyl substituent at position 3. It is also related to or classified as toluenes.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3C(NC2)=CC=CC3)CO</smiles> is this compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. It is also related to or classified as glycoside . It is also related to or classified as indoles.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3NC(=O)C(C3C=CC2)CC(O)=O)CO</smiles> is A member of the class of oxindoles that is 7-hydroxy-2-oxindole-3-acetic acid in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has the role of Arabidopsis thaliana metabolite. Its functional parent is 2-oxindole-3-acetic acid. It is also related to or classified as beta-D-glucoside . It is also related to or classified as oxindoles, monosaccharide derivative.
The molecule <smiles>C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@H]5[C@@]4(CC[C@H](C5)O)C)O)C</smiles> is a steroid glucuronide anion that is the conjugate base of hyodeoxycholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a hyodeoxycholic acid 24-O-(beta-D-glucuronide).
The molecule <smiles>[H]C(=Cc1ccccc1C#N)C(O)=O</smiles> is A cinnamic acid derivative having a cyano substituent at the 2-position of the phenyl ring. It is a conjugate acid of 2-cyanocinnamate. It is also related to or classified as cinnamic acids.
The molecule <smiles>C(C(O)=O)CCCCC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)O</smiles> is A hydroxydocosapentaenoic acid that consists of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid carrying a hydroxy substituent at position 7. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of (8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoate. It is also related to or classified as hydroxydocosapentaenoic acid.
The molecule <smiles>CCC(=O)C1=CC=C(C)O1</smiles> is A member of the class of furans that is furan substituted by propionyl and methyl groups at positions 2 and 5, respectively. It is a flavouring agent found in sesame seed oil and coffee. It has the role of flavouring agent. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as furans, aromatic ketone.
The molecule <smiles>CC(C)(C)[Si]([18F])(C1=CC=C(C=C1)C(=O)NC[C@@H](NC(=O)CC[C@H](N1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(O)=O)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(C)(C)C</smiles> is an (18)F radiopharmaceutical which is used as a radioactive diagnostic agent for positron emission tomography (PET) of prostate-specific membrane antigen positive lesions in men with prostate cancer. It has the role of radioactive imaging agent. It is a conjugate acid of flotufolastat F-18(9-). It is also related to or classified as secondary carboxamide . It is also related to or classified as benzamides, crown amine, organosiloxane, (18)F radiopharmaceutical.
The molecule <smiles>CC(=CC(=O)CC(=C)C=C)C</smiles> is a member of the class of monoterpene ketones that is octa-2,7-dien-4-one substituted at positions 2 and 6 by methyl and methylidene groups respectively. It has a role as a plant metabolite and an animal metabolite. It is an enone and a monoterpene ketone.
The molecule <smiles>O=C(O)C1=CC=C(NC(C(O)C2=CC=C3C(C)(C)CCC(C)(C)C3=C2)=O)C(F)=C1</smiles> is bMS961 is a selective retinoic acid receptor gamma (RARgamma) agonist. It is also related to or classified as organic molecular entity.
The molecule <smiles>OC(O)(C(O)=O)C(O)=O</smiles> is this compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. It is also related to or classified as dicarboxylic acid, 1,1-diol.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)COC(\C=C\C2=CC(=C(C(=C2)OC)O)OC)=O)S/C(=N\S(O)(=O)=O)/CCC=CS(=O)C</smiles> is A glucosinolic acid that is glucoraphenin in which the hydroxy hydrogen at position 6 on the glucose fragment has been replaced by a sinapoyl group. It has the role of Arabidopsis thaliana metabolite. Its functional parent is trans-sinapic acid. Its functional parent is glucoraphenin. It is also related to or classified as sulfoxide .  It is also related to or classified as glucosinolic acid . It is also related to or classified as cinnamate ester.
The molecule <smiles>C(C(O)=O)CCCCC(/C=C/C=C\C/C=C\C=C\C(C/C=C\CC)OO)OO</smiles> is A hydroperoxydocosapentaenoic acid that is (8E,10Z,13Z,15E,19Z)-docosapentaenooic acid carrying two hydroperoxy substituents at positions 7 and 17. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of (8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoate. It is also related to or classified as hydroperoxydocosapentaenoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCC(C)C)O</smiles> is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-tricosanoyl-15-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphinganine and a tricosanoic acid.
The molecule <smiles>CC(C)NC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)CC3=CN=CC=C3)C4=CC=CC=C4)CO</smiles> is (2R,3R)-2-(hydroxymethyl)-6-[1-oxo-2-(3-pyridinyl)ethyl]-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C12C3N(C4C(N3[N+](=O)[O-])N(C(N1[N+](=O)[O-])C(N2[N+](=O)[O-])N4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]</smiles> is a polycyclic cage that is hexaazaisowurtzitane in which all six amino hydrogens are replaced by nitro groups. It has a role as an explosive. It is a N-nitro compound and a polycyclic cage.
The molecule <smiles>O(C1=C(C(O)=C(COC)C(=C1)CO)C/C=C(/C/C=C/C(OC)(C)C)\C)C</smiles> is Hericenol D. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>Clc1ccc(NCC(=O)NC2C=Cc3ccc(cc3C2=O)S(=O)(=O)Nc2ccc(Cl)cc2Cl)c(Cl)c1</smiles> is A naphthalen-1-one having an N-2,4-dichlorophenylglycinamido group at the 2-position and a [(2,4-dichlorophenyl)amino]sulfonyl group at the 7-position. It is also related to or classified as dichlorobenzene .  It is also related to or classified as sulfonamide . It is also related to or classified as naphthalenone.
The molecule <smiles>[O-]I(=O)(=O)=O</smiles> is A monovalent inorganic anion obtained by deprotonation of periodic acid. It is also related to or classified as iodine oxoanion, monovalent inorganic anion.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
The molecule <smiles>OC(CC(O)=O)C(OC)=O</smiles> is this compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. It is also related to or classified as carboxylic ester . It is also related to or classified as 3-hydroxy carboxylic acid.