mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(N)CO</smiles> is an amino alcohol that is alanine in which the carboxy group has been reduced to the corresponding alcohol. It is also related to or classified as primary alcohol . It is also related to or classified as amino alcohol, primary amino compound.
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1O)N=C(N)N)O)O)O)N=C(N)N</smiles> is an amino cyclitol that is scyllo-inositol in which the hydroxy groups at positions 1 and 3 are replaced by guanidino groups. It has a role as a metabolite. It is a member of guanidines and an amino cyclitol. It derives from a scyllo-inositol.
The molecule <smiles>NC1C(=O)C=CC=C1C([O-])=O</smiles> is A 4-oxo monocarboxylic acid anion that is 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilate and results from the removal of a proton from the carboxylic acid group of 2,3-dihydro-3-oxoanthranilic acid. It is also related to or classified as 4-oxo monocarboxylic acid anion, oxo monocarboxylic acid anion.
The molecule <smiles>C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A 3beta-hydroxy-Delta(5)-steroid that is desmosterol in which the double bond at position 24-25 has been oxidised to the corresponding epoxide (the 24S diastereoisomer). It is an oxysterol agonist of the liver X receptor. It has the role of liver X receptor agonist. Its functional parent is desmosterol.  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as epoxy steroid, cholestanoid.
The molecule <smiles>CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)COC(=O)C(=O)O</smiles> is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of lactucopicrin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, a sesquiterpene lactone, an oxo monocarboxylic acid and a member of phenols. It derives from a lactucin, an oxalic acid and a 4-hydroxyphenylacetic acid.
The molecule <smiles>CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O</smiles> is A member of the class of  imidazoles and  thiophenes  that is an angiotensin II receptor antagonist used for the treatment of high blood pressure. 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 imidazoles, thiophenes, dicarboxylic acid.
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O</smiles> is 2-dehydro-L-idonate. Its functional parent is L-gulonate. Its functional parent is L-idonate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>CC(CN)C(=O)[O-]</smiles> is a beta-amino acid anion that is the conjugate base of 3-aminoisobutyric acid, arising from deprotonation of the carboxy group. It has a role as a metabolite. It is a conjugate base of a 3-aminoisobutyric acid and a 3-aminoisobutanoic acid zwitterion.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@](C)(CC)C2</smiles> is pimarane. It is also related to or classified as diterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>CC(C)=CCC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the trianion of neryl diphosphate, arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(C)(O)CC(=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 A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisovaleric acid. It has the role of mouse metabolite. Its functional parent is butyryl-CoA. Its functional parent is 3-hydroxyisovaleric acid. It is a conjugate acid of 3-hydroxyisovaleryl-CoA(4-). It is also related to or classified as 3-hydroxy fatty acyl-CoA . It is also related to or classified as hydroxybutanoyl-CoA, methylbutanoyl-CoA.
The molecule <smiles>CCOC(=O)[C@@]1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1</smiles> is an ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate that is the (S)-enantiomer of chlozolinate. It is also related to or classified as ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate .
The molecule <smiles>CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)N(C)C</smiles> is an iminium ion that is malachite green cation in which the hydrogen at the para- psition of the monosubstituted phenyl group is replaced by a dimethylamino group. It has the role of antibacterial agent. It has the role of antifungal agent. It is also related to or classified as iminium ion.
The molecule <smiles>CC(=O)C[C@@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-].[K+]</smiles> is an organic potassium salt having 2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin potassium, an anticoagulant drug and rodenticide). It contains a (S)-warfarin(1-). It is an enantiomer of a (R)-warfarin potassium.
The molecule <smiles>CCCCCCCCC(O)CCCCCCC</smiles> is A secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 8. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as hexadecanol.
The molecule <smiles>CC1=CC2=C(C=C1)N=C3C(C2=O)(CCN3C4=CC=CC=C4)O</smiles> is a pyrroloquinoline that is 1,2,3,3a-tetrahydro-H-pyrrolo[2,3-b]quinolin-4-one substituted by a hydroxy group at position 3a, a methyl group at position 6 and a phenyl group at position 1. It acts as an inhibitor of ATPase activity of non-muscle myosin II. It has a role as an inhibitor. It is a pyrroloquinoline, a cyclic ketone, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
The molecule <smiles>O(C=1C2=C3C(N(C(=O)C(=O)C3=CC1OC)C)=CC=4C2=CC=CC4)C</smiles> is Cepharadione B. Its functional parent is aporphine. It is also related to or classified as isoquinoline alkaloid.
The molecule <smiles>C(CCCCCCCCCC(=O)O)CCCCCCCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is the 1,18-dicarboxy derivative of octadecane. It has a role as a metabolite. It is a conjugate acid of an icosanedioic acid anion. It derives from a hydride of an icosane.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=C(ON=C4C)C</smiles> is 1-[(3S,9R,10R)-9-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(\CC)=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)O</smiles> is A 12-HEPE that consists of (5Z,8Z,10E,14Z,17Z)-icosapentaenoic acid in which the 12-hydroxy group has S-configuration. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It has the role of rat metabolite. It is a conjugate acid of 12(S)-HEPE(1-). It is also related to or classified as 12-HEPE .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[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[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O</smiles> is a high-mannose oligosaccharide consisting of one D-glucosyl residue, eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is a N-glycan derivative and a high-mannose oligosaccharide.
The molecule <smiles>CN1C(=O)CCC1(C)C</smiles> is A member of the class of pyrrolidine-2-ones that is pyrrolidine-2-one in which the hydrogen attached to the nitrogen and both of the hydrogens at position 5 are replaced by methyl groups.  It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as N-alkylpyrrolidine.
The molecule <smiles>CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)N</smiles> is a piperidine that is 3-methyl-2,4-dioxo-3,4-dihydropyrimidine carrying additional 2-cyanobenzyl and 3-aminopiperidin-1-yl groups at positions 1 and 2 respectively (the R-enantiomer). Used in the form of its benzoate salt for treatment of type 2 diabetes. It has a role as an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor and a hypoglycemic agent. It is a nitrile, a member of piperidines, a member of pyrimidines and a primary amino compound. It is a conjugate base of an alogliptin(1+).
The molecule <smiles>C(C(C(S(O)(=O)=O)(F)F)(F)F)(C(F)(F)F)(F)F</smiles> is A perfluoroalkanesulfonic acid that is butane-1-sulfonic acid in which all of the hydrogens of the butyl group have been replaced by fluorines. It has the role of surfactant. It is also related to or classified as perfluoroalkanesulfonic acid.
The molecule <smiles>CCOC(=O)[C@]1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1</smiles> is an ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate that is the (R)-enantiomer of chlozolinate. It is also related to or classified as ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate .
The molecule <smiles>C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)C)(C)CO)O</smiles> is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3, 19 and 24 (the 3beta,19alpha stereoisomer). It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a sapogenin, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from an oleanolic acid. It derives from a hydride of an oleanane.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])OO</smiles> is conjugate base of 15(S)-HPETE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 15(S)-HPETE. It is an enantiomer of a 15(R)-HPETE(1-).
The molecule <smiles>CC(=O)N[C@@H](CCC[C@H](N)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of N-acetyl-LL-2,6-diaminopimelic acid. Its functional parent is pimelate(2-). It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>[H]C(CCC([O-])=O)=C([H])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</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 2,3-didehydroadipoyl-CoA. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=C2C(=CC(=C1)O)C(=C(C)C)C(=O)O2)/C)/C)/C)C</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a hydroxy group at position 5, a propan-2-ylidene group at position 3 and a (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl group at position 7. Isolated from Rhus chinensis, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of 1-benzofurans, a gamma-lactone and a member of phenols.
The molecule <smiles>[NH3+][C@H](C([O-])=O)CC=1N=CN(C1)C</smiles> is A L-histidine zwitterion in which the methyl group is at N(tele)-position; major microspecies at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C([O-])=O</smiles> is A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain amino groups and the amino terminus of Ala-Lys; major species at pH 7.3. It is a conjugate acid of Ala-Lys. It is also related to or classified as peptide cation.
The molecule <smiles>COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O</smiles> is a trimethoxyflavone that is the 3,7,3'-trimethyl ether derivative of quercetagetin. It has a role as a plant metabolite, an antineoplastic agent and an antiviral agent. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a quercetagetin.
The molecule <smiles>COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)C5CCC5</smiles> is cyclobutyl-[(8S,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)(C)C(C(=O)NC(C)(C)C1=CC=CC=C1)Br</smiles> is a monocarboxylic acid amide having a 2-phenylpropan-2-yl substituent attached to the amide nitrogen and a 1-bromo-2,2-dimethylpropyl group attached to the carbonyl carbon. It has a role as a herbicide. It is a monocarboxylic acid amide and an organobromine compound.
The molecule <smiles>[H]C12C(=O)CC3([H])C4([H])CCC([H])(C(C)C(O)C(O)C(C)C(C)C)C4(C)CCC3([H])C2(C)CC(O)C(O)C1</smiles> is A brassinosteroid that is the C-24 epimer of castasterone. It is also related to or classified as brassinosteroid.
The molecule <smiles>CC1=C(C(=NN1C)C)C(=O)N(C2=CC(=C(C=C2)C(C(F)(F)F)(C(F)(F)F)OC)CC(C)C)C(=O)C(C)C</smiles> is a dicarboximide resulting from the formal condensation of the amino group of 4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3-isobutylaniline with isobutyric acid and with 1,3,5-trimethylpyrazole-4-carboxylic acid. Developed by Nihon Nohyaku Co. Ltd. (Japan), it is a pro-acaricide, with its metabolite (the -NH form lacking the isubutanoyl group) exhibiting high activity on mitochondrial complex II. It has been reported to be very effective in controlling spider mites (Tetranychus, Oligonychus, and Panonychus species) during all life stages. It is a member of pyrazoles, a dicarboximide, an organofluorine acaricide and an ether.
The molecule <smiles>CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](C(C)O)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O</smiles> is an aminoglycoside antibiotic produced by Micromonospora rhodorangea. It blocks polypeptide synthesis  by inhibiting the elongation step in both prokaryotic and eukaryotic cells. It has the role of antiinfective agent. It has the role of antiparasitic agent. It has the role of coccidiostat. It has the role of antiprotozoal drug. It is also related to or classified as aminoglycoside antibiotic.
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)O)O)O)O)O)O</smiles> is a glycosylglucose consisting of alpha-L-fucopyranose and D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from a D-glucopyranose and an alpha-L-fucose.
The molecule <smiles>C(C(C(S(O)(=O)=O)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F</smiles> is A perfluoroalkanesulfonic acid that is hexane-1-sulfonic acid in which all thirteen of the hydrogens that are attached to carbons have been replaced by fluorines. It is also related to or classified as perfluoroalkanesulfonic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyhexacosanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyhexacosanoyl-CoA.
The molecule <smiles>CC(C1CC(OC1=O)(C)C)SC#N</smiles> is a butan-4-olide having a 1-thiocyanatoethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a member of thiocyanates.
The molecule <smiles>CCOS(=O)(=O)C</smiles> is a methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with ethanol. It has a role as an alkylating agent, an antineoplastic agent, a carcinogenic agent, a genotoxin, a mutagen and a teratogenic agent.
The molecule <smiles>C(CCCCCCCCCC)CCCCC</smiles> is A straight-chain alkane with 16 carbon atoms. It is a component of essential oil isolated from long pepper. It has the role of volatile oil component. It has the role of non-polar solvent. It has the role of plant metabolite. It is also related to or classified as long-chain alkane .
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N</smiles> is a dipeptide formed from L-arginine and L-phenylalanine residues. It exhibits vasorelaxant activity. It has a role as a metabolite and a vasodilator agent.
The molecule <smiles>Cl[Cd--](Cl)(Cl)Cl</smiles> is tetrachlorocadmiate(2-). It is also related to or classified as cadmium coordination entity, perchlorometallate anion.
The molecule <smiles>CC1C23C4=C([C@@](C(=N4)CC5=C(C(=C([N-]5)/C=C\\6/[C@H]([C@](C(=N6)/C=C(\\[N-]2)/[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])(C)CCC(=O)[O-])CC(=O)[O-].[Co]</smiles> is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-4; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-4.
The molecule <smiles>CCCCCCCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of tridecanoic acid. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as fatty acid anion 13:0 .
The molecule <smiles>C=CC#C</smiles> is butenyne.    It is also related to or classified as terminal acetylenic compound . It is also related to or classified as acyclic olefin, acyclic acetylene, enyne.
The molecule <smiles>NC(=O)CC(O)=O</smiles> is malonamic acid. It is a conjugate acid of malonamate. It is also related to or classified as beta-alanine derivative.
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](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O</smiles> is a trisaccharide that is lactose in which the hydroxy group at position 4 of the galactose ring has been converted into its alpha-L-fucopyranosyl derivative. It derives from a lactose.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A alpha-D-Manp-(1->6)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. It has the role of mouse metabolite. It has the role of plant metabolite. It is also related to or classified as alpha-D-Manp-(1->6)-D-Galp .
The molecule <smiles>CC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(C)(O)C)\C)\C)\C)/C)/C)/C)(O)C</smiles> is A carotenol that is 3,4-didehydrolycopene carrying two hydroxy substituents at positions 1 and 1'. It has the role of marine metabolite.  It is also related to or classified as diol . It is also related to or classified as tertiary alcohol . It is also related to or classified as carotenol.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCCC/C=C/C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as 4,5-saturated-trans-2-enoyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(C[C@@H]1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F</smiles> is an organosulfonate salt obtained by combining equimolar amounts of (R)-tosufloxacin and 4-toluenesulfonic acid. It is an organosulfonate salt and a (R)-tosufloxacin(1+). It is an enantiomer of a (S)-tosufloxacin tosylate.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CCC(=O)N)C(=O)O</smiles> is an L-glutamine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-glutamine. It is a L-glutamine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-glutaminate.
The molecule <smiles>CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)[O-].[Na+]</smiles> is an organic sodium salt having loxoprofen(1-) as the counterion. The parent acid, loxoprofen, is a prodrug that is rapidly converted to its active trans-alcohol metabolite following oral administration. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antipyretic. It contains a loxoprofen(1-).
The molecule <smiles>C1C2=C(C3=CC=CC=C3NC1=O)NC4=CC=CC=C24</smiles> is an indolobenzazepine that is 5,6,7,12-tetrahydroindolo[3,2-d][1]benzazepine carrying an oxo substituent at position 6. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a lactam and an indolobenzazepine.
The molecule <smiles>C=1(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(C)(O)C)\C)\C)\C)/C)/C)C(C[C@@H](CC1C)O)(C)C</smiles> is A carotenol that is gamma-carotene carrying two hydroxy substituents at positions 3 and 1'. It has the role of marine metabolite.  It is also related to or classified as diol . It is also related to or classified as carotenol.
The molecule <smiles>Oc1nc2cc(Cl)ccc2o1</smiles> is A member of the class of  1,3-benzoxazoles that is 1,3-benzoxazol-2-ol in which the hydrogen atom at position 5 is substituted by chlorine. A centrally acting muscle relaxant with sedative properties, it is used for the symptomatic treatment of painful muscle spasm. It has the role of sedative. It has the role of muscle relaxant. It is also related to or classified as organochlorine compound . It is also related to or classified as 1,3-benzoxazoles, heteroaryl hydroxy compound.
The molecule <smiles>C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O</smiles> is a phenoxybenzoic acid in which the phenoxy group is meta to the carboxy group. It is a metabolite of pyrethroid insecticides. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F</smiles> is 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O</smiles> is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as 2-hydroxybehenoyl (2-hydroxydocosanoyl). It derives from a 2-hydroxybehenic acid.
The molecule <smiles>C(\C=1N=CN(C1)C)=C/C(=O)[O-]</smiles> is A urocanate derivative obtained by deprotonation of the carboxy group of   N(tele)-methyl-trans-urocanic acid; major species at pH 7.3. It is also related to or classified as urocanate .
The molecule <smiles>CC(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@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=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 organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of CoA-disulfide; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.