mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl</smiles> is an N-alkylpiperazine that is N,N-dimethyl-N'-{trans-4-[2-(piperazin-1-yl)ethyl]cyclohexyl}urea substituted at position 4 on the piperazine ring by a 2,3-dichlorophenyl group. Used (as the hydrochloride salt) for treatment of schizophrenia and bipolar disorder. It has a role as a dopamine agonist, a second generation antipsychotic and a serotonergic antagonist. It is a member of ureas, a N-alkylpiperazine, a N-arylpiperazine and a dichlorobenzene. It is a conjugate base of a cariprazine(1+).
The molecule <smiles>O=C1N[C@](C(=O)O)([C@@H](O)[C@@H]2C=CCCC2)[C@]([C@H]1CCCCCC)(O)C</smiles> is Cinnabaramide E. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@]1(C=CC2=CC[C@H](N)C(=O)N12)C(=O)N[C@@H](CC(N)=O)C(O)=O</smiles> is A member of the class of indolizines that is 3,5,6,7-tetrahydroindolizine which carries a 2-aminoacyl-4-amino-4-oxobutanoic acid, oxo, amino groups at positions 3S, 5 and 6S, respectively. It is a ribosomally encoded and post-translationally modified peptide natural product found in several species of the Pantoea genus and derived from a Glu-Glu-Asn precursor peptide. It has the role of EC 2.6.1.11 (acetylornithine transaminase) inhibitor. It has the role of antibacterial agent. It has the role of bacterial metabolite. It is also related to or classified as primary carboxamide . It is also related to or classified as secondary carboxamide . It is also related to or classified as monocarboxylic acid, indolizines, primary amino compound.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is lanostane. It is also related to or classified as triterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H](C=C([C@H](O4)C)N)O)([O-])=O)([O-])=O)[C@H]([C@H]3O)O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C</smiles> is an androstanoid that is androst-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It is a naturally occurring steroid hormone produced by the adrenal glands. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a 3beta-hydroxy-Delta(5)-steroid.
The molecule <smiles>O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1OP(O)(O)=O</smiles> is A myo-inositol trisphosphate having the three phosphate groups at the 3-, 4-, and 6-positions. Its functional parent is myo-inositol. It is a conjugate acid of 1D-myo-inositol 3,4,6-trisphosphate(6-). It is also related to or classified as myo-inositol trisphosphate.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)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</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 (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA(4-).
The molecule <smiles>CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C</smiles> is an organic cation that is phenothiazin-5-ium substituted by dimethylamino groups at positions 3 and 7. The chloride salt is the histological dye 'methylene blue'. It is a conjugate acid of 3,7-bis(dimethylamino)phenothiazine. It is also related to or classified as organic cation.
The molecule <smiles>C[C@H](CCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12</smiles> is A 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (5R)-5-hydroxyhexanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is ascr#12. Its functional parent is (5R)-5-hydroxyhexanoic acid. It is a conjugate acid of icas#12(1-). It is also related to or classified as monocarboxylic acid, 4-O-(1H-indol-3-ylcarbonyl)ascaroside, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>[H][C@]12C[C@]3(O)[C@]([H])([C@H]1OC)[C@@]1(C[C@@H]2OC)OCO[C@@]11[C@@H](OC(C)=O)[C@]2([H])[C@@]4(C)CC[C@H](OC)[C@@]32C1N(CC)C4</smiles> is deltaline.  It is also related to or classified as tertiary alcohol . It is also related to or classified as acetate ester . It is also related to or classified as diterpene alkaloid, tertiary amino compound, organic polycyclic compound, cyclic acetal.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a linear tetrasaccharide consisting of two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), joined by sequential (1->3), (1->3) and (1->3) linkages.
The molecule <smiles>NCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A primary amide formed between lactobionic acid and hexane-1,6-diamine. Its functional parent is lactobionic acid. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as glycosylglucose derivative.
The molecule <smiles>C[C@@](N)(C(O)=O)c1ccc(cc1)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is alanine in which the alpha-hydrogen is replaced by a 4-carboxyphenyl group (the S-enantiomer). It is a non-selective group I/group II metabotropic glutamate receptor (mGluR) antagonist. It has the role of metabotropic glutamate receptor antagonist. It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>[C@](C=1C(=CC(=CC1)OC=2C=CC(=CC2)Cl)C(F)(F)F)(CN3N=CN=C3)(C)O</smiles> is A 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-ol that is the (S)-enantiomer of mefentrifluconazole. It is also related to or classified as 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-ol .
The molecule <smiles>O.O.O.O.O.O.O.[Na+].[Na+].[O-][N+](=O)c1ccc(cc1)-c1ccc(\C=N\N2CC(=O)[N-]C2=O)o1.[O-][N+](=O)c1ccc(cc1)-c1ccc(\C=N\N2CC(=O)[N-]C2=O)o1</smiles> is A hydrate which is the hemiheptahydrate of anhydrous dantrolene sodium. It has the role of muscle relaxant. It is also related to or classified as hydrate.
The molecule <smiles>O1C(C(OC1C2=CC(OC)=C(O)C=C2)C)C</smiles> is Vanillin 1,2-butylene glycol acetal. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.[Cl-].[Cl-].[Ru+2]</smiles> is a ruthenium coordination entity consisting of ruthenium(II) chloride bound to three 2,2'-bipyridine units. It has a role as a fluorochrome. It is an organic chloride salt and a ruthenium coordination entity. It contains a 2,2'-bipyridine and a tris(2,2'-bipyridine)ruthenium(II).
The molecule <smiles>[C@@](C=1C(=CC(=CC1)OC=2C=CC(=CC2)Cl)C(F)(F)F)(CN3N=CN=C3)(C)O</smiles> is A 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-ol that is the (R)-enantiomer of mefentrifluconazole. It is also related to or classified as 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-ol .
The molecule <smiles>CC1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2c(C)c1F)C1CC1</smiles> is Grepafloxacin. It is also related to or classified as quinolines, quinolone antibiotic, fluoroquinolone antibiotic.
The molecule <smiles>CC(C)C[C@H](N)C(N)=O</smiles> is an amino acid amide that is L-leucine in which the carboxy OH group is replaced by NH2. It is also related to or classified as amino acid amide, L-leucine derivative.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)OP(=O)(O)O</smiles> is the alpha-anomer of D-mannose 6-phosphate. It has a role as an epitope. It derives from a beta-D-mannose. It is a conjugate acid of an alpha-D-mannose 6-phosphate(2-).
The molecule <smiles>O(C=1C=2N(C(=O)C=C3C2N(C=4C3=CC=CC4)C(=O)C1O)C)C</smiles> is 5-Hydroxy-4-methoxy-3-methyl-2,6-canthinedione. It is also related to or classified as alkaloid . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H](CC([C@H](O4)C)=[NH2+])O)([O-])=O)([O-])=O)[C@H]([C@H]3O)O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-(2S,3S,6R)-3-hydroxy-5-imino-6-methyloxane; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1</smiles> is A cyclopropanecarboxylate ester obtained by formal condensation between 3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It is the active insecticide of the proinsecticide tralomethrin. It has the role of antifeedant. It has the role of agrochemical. It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It has the role of calcium channel agonist. It has the role of pyrethroid ester insecticide. Its functional parent is cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid. It is also related to or classified as nitrile .  It is also related to or classified as organobromine compound . It is also related to or classified as aromatic ether, cyclopropanecarboxylate ester.
The molecule <smiles>S([C@@H]([C@@H](O)CCCCC)/C=C/[C@@H](O)C/C=C\C/C=C\CCCC(O)=O)C[C@H](N)C(=O)NCC(O)=O</smiles> is 14,15-HxA3-D(11S). It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCO</smiles> is a long-chain fatty alcohol that is heptadecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It has a role as a plant metabolite. It is a long-chain primary fatty alcohol and a primary alcohol.
The molecule <smiles>O(CC1=CC=CC=C1)C(=O)CC2=CC=CC=C2</smiles> is Phenylmethyl benzeneacetate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C([C@@H](C(O)=O)N)[SeH]</smiles> is the L-enantiomer of selenocysteine. It has the role of human metabolite. It is a conjugate acid of L-selenocysteinate(1-). It is also related to or classified as L-alpha-amino acid .   It is also related to or classified as selenocysteine . It is also related to or classified as proteinogenic amino acid, L-alanine derivative.
The molecule <smiles>[Ca++].CC([O-])=O.CC([O-])=O</smiles> is the calcium salt of acetic acid. It is used, commonly as a hydrate, to treat hyperphosphataemia (excess phosphate in the blood) in patients with kidney disease: the calcium ion combines with dietary phosphate to form (insoluble) calcium phosphate, which is excreted in the faeces. It has the role of chelator. It is also related to or classified as calcium salt.
The molecule <smiles>CC(=O)N[C@@H](CCS(=N)(=O)C)C(=O)O</smiles> is an N-acyl-L-alpha-amino acid that is L-methionine sulfoximine in which a hydrogen attached to the nitrogen is replaced by an acetyl group. It is a N-acetyl-L-amino acid, a L-methionine derivative, a N-acyl-L-alpha-amino acid and a sulfoximide. It is a conjugate acid of a N-acetyl-L-methionine sulfoximine(1-).
The molecule <smiles>OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O</smiles> is the pyranose form of L-glucuronic acid. It is also related to or classified as L-glucuronic acid.
The molecule <smiles>COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1</smiles> is A quinazoline that is 7-[(1-methylpiperidin-4-yl)methoxy]quinazoline bearing additional methoxy and 4-bromo-2-fluorophenylamino substituents at positions 6 and 4 respectively. Used for the treatment of symptomatic or progressive medullary thyroid cancer in patients with unresectable locally advanced or metastatic disease. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor.  It is also related to or classified as secondary amine .  It is also related to or classified as organobromine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as piperidines, aromatic ether, quinazolines.
The molecule <smiles>CSCCC(C(=O)O)[NH3+]</smiles> is a sulfur-containing amino-acid anion that is the conjugate acid of methionine, arising from protonation of the amino group. It is a conjugate acid of a methionine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A nineteen carbon straight-chain fatty acid anion. Major species at pH 7.3. It has the role of fungal metabolite.  It is also related to or classified as fatty acid anion 19:0 . It is also related to or classified as straight-chain saturated fatty acid anion.
The molecule <smiles>C(C(CP([O-])=O)C([O-])=O)(C([O-])=O)O</smiles> is A dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino groups of phosphinomethylisomalic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid anion.
The molecule <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is A macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups.. Its functional parent is tylactone. It is also related to or classified as aldehyde .   It is also related to or classified as enone . It is also related to or classified as leucomycin, macrolide antibiotic, disaccharide derivative, monosaccharide derivative.
The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C(CC[C@H]5O)C(=O)N)[C@@H]([C@@H]4O)O)(=O)O)(=O)O)[C@H]([C@H]3O)O</smiles> is A tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 5,6-double bond in the nicotinyl ring of NADH, with the hydroxy group located at position 6, having (R)-configuration. Its functional parent is NADH. It is a conjugate acid of (R)-NADHX(2-).  It is also related to or classified as hemiaminal . It is also related to or classified as tetrahydronicotinamide adenine dinucleotide.
The molecule <smiles>[Na]OC#N</smiles> is sodium cyanate. It is also related to or classified as cyanate salt, one-carbon compound.
The molecule <smiles>C([C@@H]([C@@H]1C(=C(C(=O)O1)O)[O-])O)O.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ascorbic acid by a sodium ion. It has a role as a water-soluble vitamin, a vitamin C, a food antioxidant, a flour treatment agent, a coenzyme, a plant metabolite, a human metabolite, a Daphnia magna metabolite and a reducing agent. It contains a L-ascorbate.
The molecule <smiles>C[C@@H](O)[C@@H](N)C(O)=O</smiles> is the D-enantiomer of  allothreonine. It occurs as a component of peptido-lipids in certain bacteria. It has the role of bacterial metabolite. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as allothreonine .
The molecule <smiles>[K]OC#N</smiles> is potassium cyanate. It has the role of herbicide. It is also related to or classified as cyanate salt, one-carbon compound.
The molecule <smiles>[H][C@]12[C@@H]3CC[C@@]4(C)[C@H](O)C[C@@H](O)[C@H](C)[C@@]34C[C@@]1(C)CCC2(C)C</smiles> is A diterpenoid with formula C20H34O2. It is isolated from Penicillium cyclopium and exhibits potent conidiation inducing activity. It has the role of Penicillium metabolite.  It is also related to or classified as diol . It is also related to or classified as diterpenoid . It is also related to or classified as secondary alcohol . It is also related to or classified as carbotetracyclic compound.
The molecule <smiles>CC1(C)[C@H]2CC[C@]1(CS(O)(=O)=O)C(=O)C2</smiles> is the R enantiomer of camphorsulfonic acid. It is a conjugate acid of (R)-camphorsulfonate. It is also related to or classified as camphorsulfonic acid .
The molecule <smiles>[C@@H]1([C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)O)[H])C)O</smiles> is A cholanic acid anion, that is the conjugate base of 1beta-hydroxydeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as cholanic acid anion.
The molecule <smiles>c1cccc2ccccccc2cc1</smiles> is octalene. It is also related to or classified as ortho-fused bicyclic hydrocarbon, mancude carbobicyclic parent.
The molecule <smiles>C([C@H]([C@H]([C@@H](C=O)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianion of D-arabinose 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has a role as an Escherichia coli metabolite. It is a conjugate base of an aldehydo-D-arabinose 5-phosphate.
The molecule <smiles>OCCc1c[nH]c2ccccc12</smiles> is an indolyl alcohol that is ethanol substituted by a 1H-indol-3-yl group at position 2. It has the role of auxin. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It is also related to or classified as indolyl alcohol.
The molecule <smiles>C(C(CP(O)=O)C(O)=O)(C(O)=O)O</smiles> is A 2-hydroxydicarboxylic acid that is 2-hydroxy-3-methylbutanedioic acid in which one of the methyl hydrogens is replaced by a phosphino group. It has the role of bacterial metabolite. It is a conjugate acid of phosphinomethylisomalate(3-). It is also related to or classified as phosphinic acids, 2-hydroxydicarboxylic acid.
The molecule <smiles>CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C</smiles> is A carbamate ester that is terbutaline in which both of the phenolic hydroxy groups have been protected as the corresponding N,N-dimethylcarbamates. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline. It has the role of beta-adrenergic agonist. It has the role of bronchodilator agent. It has the role of sympathomimetic agent. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of anti-asthmatic drug. It has the role of prodrug. It has the role of tocolytic agent. Its functional parent is terbutaline. It is also related to or classified as carbamate ester, phenylethanolamines.
The molecule <smiles>[NH3+][C@@H](CSSS)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion that results from the transfer of a proton from the carboxylic acid group to the amino group of 3-trisulfanyl-L-alanine; Major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>N1C(N2[C@@]3([C@]([C@@H]1COC(N)=O)(NC(N3)=[NH2+])[H])[C@H](CC2)O)=[NH2+]</smiles> is an iminium ion resulting from the protonation of the two imine groups of beta-saxitoxinol; major microspecies at pH 7.3.  It is also related to or classified as alkaloid . It is also related to or classified as pyrrolopurine, guanidines, iminium ion.
The molecule <smiles>O=C(OC1=C(OC(=O)C[C@@H](O)C)C(=C(OC(=O)C[C@@H](OC(=O)C)C)C(=C1C2=CC=C(O)C=C2)OC(=O)C[C@@H](O)C)C3=CC=C(O)C=C3)C[C@@H](OC(=O)C)C</smiles> is Curtisian F. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCSC(N)=N)c3ccccc23)c2ccccc12</smiles> is Ro 31-8220. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor. Its functional parent is maleimide. It is also related to or classified as indoles, imidothiocarbamic ester, maleimides.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)O</smiles> is a very long-chain omega-6 fatty acid that is octacosanoic acid having five double bonds located at positions 10, 13, 16, 19 and 22 (the 10Z,13Z,16Z,19Z,22Z-isomer). It is an omega-6 fatty acid and an octacosapentaenoic acid. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoate.
The molecule <smiles>N1C(N2[C@@]3([C@]([C@@H]1COC(N)=O)(NC(N3)=[NH2+])[H])[C@H]([C@H](C2)O)O)=[NH2+]</smiles> is an iminium ion resulting from the protonation of the two imine groups of 11-beta-hydroxy-beta-saxitoxinol; major microspecies at pH 7.3.  It is also related to or classified as alkaloid . It is also related to or classified as pyrrolopurine, guanidines, iminium ion.
The molecule <smiles>C(\CCCCCCCC(=O)N[C@H](C([O-])=O)CCC(=O)[O-])=C\CCCCCCCC</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy groups of N-oleoyl-L-glutamic acid. The major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=CC=C4)C(OC)=C(OC)C2)CO</smiles> is 5-Hydroxy-7,8-dimethoxyflavone 5-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O(C1=CC=C(C=C1)C)C(=O)CC2=CC=CC=C2</smiles> is p-Tolyl phenylacetate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C[C@H](CC/C=C(\\C)/CCC(C)C(=C)C)/C=C/[C@@](C)(CC/C=C(\\C)/CCC=C(C)C)C=C</smiles> is a triterpenoid obtained by methylation at position 20 of C30-botryococcene with concomitant double bond migration from position 20 to position 21. It has a role as a metabolite. It derives from a C30 botryococcene.
The molecule <smiles>O(C1=C(OC)C=C(OC)C=C1OC)C(=O)C</smiles> is 2,4,6-Trimethoxyphenyl acetate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>COc1ccc(cc1)C(O)=O</smiles> is A methoxybenzoic acid substituted with a methoxy group at position C-4. It has the role of plant metabolite. Its functional parent is benzoic acid. It is a conjugate acid of 4-methoxybenzoate. It is also related to or classified as methoxybenzoic acid.
The molecule <smiles>CC1(C)[C@@H]2CC[C@@]1(CS(O)(=O)=O)C(=O)C2</smiles> is the S enantiomer of camphorsulfonic acid. It is a conjugate acid of (S)-camphorsulfonate. It is also related to or classified as camphorsulfonic acid .
The molecule <smiles>C(/C(=C/P([O-])=O)/C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino groups of 2-(phosphinomethylidene)butanedioic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid anion.
The molecule <smiles>C(\CCCCCCCC(=O)N[C@H](C([O-])=O)[C@H](CC)C)=C\CCCCCCCC</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-isoleucine. The major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-isoleucine(1-) . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1</smiles> is aminopurvalanol. It has the role of protein kinase inhibitor. It is also related to or classified as purvalanol, monochlorobenzenes.
The molecule <smiles>CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O</smiles> is a penicillin compound having a 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido] side-chain. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a flucloxacillin(1-).