mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3OC)C4=CC(O)=C(OC)C=C4)CO</smiles> is 4',8-Dimethylgossypetin 3-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A glucopyranose ring with a phosphate replacing the hydroxy in the hydroxymethyl group at position 6. Its functional parent is D-glucopyranose. It is a conjugate acid of D-glucopyranose 6-phosphate(2-).  It is also related to or classified as D-hexopyranose 6-phosphate . It is also related to or classified as D-glucose 6-phosphate.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2NC(C)=O)[C@@H]1OS(O)(=O)=O</smiles> is an amino disaccharide that consists of 3-sulfated N-acetyl-D-glucosamine having a 3-sulfated N-acetyl-beta-D-galactosaminyl residue attached at position 4. It is also related to or classified as amino disaccharide, galactosamine oligosaccharide, glucosamine oligosaccharide, oligosaccharide sulfate.
The molecule <smiles>[H][C@](C)(CC)c1nc2c(CCCNC(N)=N)[nH]c(cn2c1=O)-c1c[nH]c2ccccc12</smiles> is Cypridina luciferin. It has the role of luciferin.   It is also related to or classified as imidazopyrazine . It is also related to or classified as guanidines, indoles.
The molecule <smiles>CCOC(=O)CNS(=O)(=O)C1=C(C=CC(=C1)C2=NN(C(=O)C3=CC=CC=C32)C)C</smiles> is 2-[[2-methyl-5-(3-methyl-4-oxo-1-phthalazinyl)phenyl]sulfonylamino]acetic acid ethyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])[NH3+])O)O)O</smiles> is conjugate base of alpha-D-glucosamine 1-phosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of an alpha-D-glucosamine 1-phosphate.
The molecule <smiles>C(=O)[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of L-3-oxoalanine; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a L-3-oxoalanine.
The molecule <smiles>CCCCCCCCCC/C=C/CCCCCCCC(=O)O</smiles> is an icosenoic acid having a trans- double bond at position 9. It is a conjugate acid of a gadelaidate.
The molecule <smiles>Cl.C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12</smiles> is A hydrochloride derived from equimolar amounts of cinacalcet and hydrogen chloride. It has the role of calcimimetic. It has the role of P450 inhibitor. Its functional parent is cinacalcet. It is also related to or classified as hydrochloride.
The molecule <smiles>C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](OC(/C=C/C=2C=CC(=CC2)O)=O)C([O-])=O)O</smiles> is conjugate base of cimicifugic acid K; major microspecies at pH 7.3.  It is also related to or classified as carboxylic acid anion . It is also related to or classified as benzenes.
The molecule <smiles>CNC(=O)C1=C(F)C=C(C=C1)C1=NN2C(CC3=CC4=C(C=C3)N=CC=C4)=CN=C2N=C1</smiles> is A member of the class of imidazotriazines that is imidazo[1,2-b][1,2,4]triazine substituted by 3-fluoro-4-(methylcarbamoyl)phenyl and quinolin-6-ylmethyl groups at positions 2 and 7, respectively. It is a c-Met receptor tyrosine kinase inhibitor used for the treatment of non-small cell lung cancer with MET exon 14 skipping mutation. It has the role of antineoplastic agent. It has the role of hepatotoxic agent. It has the role of apoptosis inducer. It has the role of c-Met tyrosine kinase inhibitor. It is also related to or classified as secondary carboxamide .    It is also related to or classified as monofluorobenzenes . It is also related to or classified as benzamides, quinolines, imidazotriazine.
The molecule <smiles>S(OC1C(O)(O)C23N(C1)C(N(O)C(C3N=C(N2)N)COC(=O)N)=N)(O)(=O)=O</smiles> is Gonyautoxin I. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1CCCCC(=O)CCC2=CC=C(C=C2)O)O</smiles> is a diarylheptanoid that is 3-heptanone substituted by a 4-hydroxyphenyl group at positions 1 and 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and a ketone.
The molecule <smiles>C1(=C(C(=C(C(=C1F)F)F)F)F)F</smiles> is a member of the class of fluorobenzenes that is benzene in which all six hydrogen atom have been replaced by fluorine. It is a member of fluorobenzenes and a fluorocarbon.
The molecule <smiles>C=CCC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid. It derives from a pent-4-enoic acid. It is a conjugate acid of a 2-oxopent-4-enoate. It is a tautomer of a 2-hydroxypenta-2,4-dienoic acid.
The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-39587. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A D-glucopyranose 6-phosphate(2-) obtaned by deprotonation of the phosphate OH groups of alpha-D-glucose 6-phosphate; major species at pH 7.3. It has the role of fundamental metabolite. It is also related to or classified as D-glucopyranose 6-phosphate(2-) .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-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>COCC1=C(C=C(C(=S)N1)C#N)C(=O)OC</smiles> is 5-cyano-2-(methoxymethyl)-6-sulfanylidene-1H-pyridine-3-carboxylic acid methyl ester. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>C1=CC(=C(C(=C1)Cl)C=CC(=O)NC2=CC=NC=C2)F</smiles> is 3-(2-chloro-6-fluorophenyl)-N-pyridin-4-yl-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 2'. It has a role as an anti-inflammatory agent. It is a member of phenols and a member of chalcones. It derives from a trans-chalcone.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H](O5)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6OC[C@@H]7[C@H]([C@@H]([C@@H]([C@H](O7)OC[C@@H]8[C@H]([C@@H]([C@@H](C(O8)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a branched nonasaccharide consisting of a chain of five D-arabinofuranose and three D-mannopyranose residues linked sequentially alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->2), alpha(1->6) and alpha(1->6), with a further D-mannopyranose residue linked alpha(1->2) to the mannose residue proximal to the reducing-end mannose.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O</smiles> is a polyunsaturated fatty acid that is hexadecanoic acid with unsaturation at positions 4, 7, 10 and 13. It is found in Daphnia galeata. It has a role as a Daphnia galeata metabolite. It is a polyunsaturated fatty acid, a long-chain fatty acid and a straight-chain fatty acid.
The molecule <smiles>[H][C@@]1(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC1=O)C(C)C</smiles> is A homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Phe, D-Phe, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has the role of antibacterial agent. It has the role of bacterial metabolite.   It is also related to or classified as macrocycle . It is also related to or classified as homodetic cyclic peptide, peptide antibiotic.
The molecule <smiles>CO</smiles> is the primary alcohol that is the simplest aliphatic alcohol, comprising a methyl and an alcohol group. It has the role of Mycoplasma genitalium metabolite. It has the role of fuel. It has the role of amphiprotic solvent. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of methoxide.  It is also related to or classified as primary alcohol . It is also related to or classified as volatile organic compound, alkyl alcohol, one-carbon compound.
The molecule <smiles>CC(C)=CCOP(O)(=O)OP(O)(O)=O</smiles> is A prenol phosphate that is a phosphoantigen comprising the O-pyrophosphate of prenol. It has the role of epitope. It has the role of phosphoantigen. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of prenyl diphosphate(3-). It is also related to or classified as prenol phosphate.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylglucose consisting of two glucose units linked via a beta(1->4) bond. It has the role of plant metabolite. It is also related to or classified as glycosylglucose.
The molecule <smiles>CC(=O)N[C@@H](CSCC(=O)C1=CC=CC=C1)C(=O)O</smiles> is the S-phenacyl derivative of N-acetyl-L-cysteine. It is a S-substituted N-acetyl-L-cysteine and an organic sulfide. It derives from an acetophenone.
The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)I</smiles> is an organoiodine compound, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin. It is a conjugate acid of a 4'-deoxy-4'-iododoxorubicinium.
The molecule <smiles>CCCCCCCCCCCCCCC(=O)OC</smiles> is a fatty acid ester obtained by condensation of the carboxy group of pentadecanoic acid with the hydroxy group of methanol. It has a role as a plant metabolite and a bacterial metabolite. It derives from a pentadecanoic acid.
The molecule <smiles>CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1</smiles> is A bromobisphenol that is 4,4'-methanediyldiphenol in which the methylene hydrogens are replaced by two methyl groups and the phenyl rings are substituted by bromo groups at positions 2, 2', 6 and 6'. It is a brominated flame retardant. Its functional parent is bisphenol A. It is also related to or classified as brominated flame retardant, bromobisphenol.
The molecule <smiles>[H]C(=C([H])c1ccc(O)cc1)c1ccccc1</smiles> is A phenol having the structure of stilbene with a hydroxy function at C-4 of one of the phenyl rings; the stereochemistry across the alkene bond is not specified. It is also related to or classified as phenols .
The molecule <smiles>COC(=O)NS(=O)(=O)c1ccc(N)cc1</smiles> is A carbamate ester that is methyl carbamate substituted by a (4-aminophenyl)sulfonyl group at the nitrogen atom. A dihydropteroate synthase inhibitor, it is used (normally as the corresponding sodium salt, asulam-sodium) as a herbicide, mainly for killing bracken. It has the role of herbicide. It has the role of agrochemical. It has the role of xenobiotic. It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It has the role of environmental contaminant. It is a conjugate acid of asulam(1-).  It is also related to or classified as sulfonamide . It is also related to or classified as carbamate ester, substituted aniline, primary amino compound.
The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O</smiles> is A amino cyclitol glycoside that is kanamycin B lacking the 3-hydroxy substituent from the 2,6-diaminoglucose ring. It has the role of toxin. It has the role of antimicrobial agent. It has the role of antibacterial agent. Its functional parent is kanamycin B. It is also related to or classified as amino cyclitol glycoside.
The molecule <smiles>C1=C(C=CC(=C1)S([N-]C(OC)=O)(=O)=O)N</smiles> is an organic nitrogen anion resulting from the deprotonation of the N-acylsulfonamide moiety of asulam. The conjugate base of asulam. It is also related to or classified as organic nitrogen anion.
The molecule <smiles>O=C1N2[C@]3(C(=O)NC1=CC=4C5=C(C=CC=C5)NC4C(C=C)(C)C)[C@]67N(C(=O)/C(=C/C=8C9=C(C=CC=C9)NC8C(C=C)(C)C)/NC6=O)CC[C@H]7[C@@H]3CC2</smiles> is (+)-asperginulin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)C[C@H]1O</smiles> is cordycepin. It has the role of nucleoside antibiotic. It has the role of antimetabolite. It is also related to or classified as adenosines, 3'-deoxyribonucleoside.
The molecule <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/C[N+](=CC4)CCC32)=C\C)[H])(C(=O)OC)C=O</smiles> is A four-electron reduction will result in CHEBI:9260. It is also related to or classified as organic cation, organic heterotetracyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>[C@@H]1([C@H](O)[C@](C(=O)[O-])(C)[C@]2([C@@]([C@@H]1O)(C([O-])=O)[C@]3(CC[C@@]4([C@](C3=CC2)(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)[H])[H])O</smiles> is major microspecies at pH 7.3. It is also related to or classified as triterpenoid .
The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](O)C(C)(C)O</smiles> is (24R)-24,25-dihydroxycalciol. It has the role of human metabolite.  It is also related to or classified as hydroxycalciol . It is also related to or classified as seco-cholestane, hydroxy seco-steroid.
The molecule <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/CN(CC4)CCC32)=C\C)[H])(C(=O)OC)C=O</smiles> is A two-electron reduction of this compound results in CHEBI:9260. It is also related to or classified as methyl ester . It is also related to or classified as organic heterotetracyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>C=1(CC=2C(=NC(N)=NC2)N)C=C(C(OC)=C(C1)OC)OC</smiles> is an aminopyrimidine antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge. It has the role of diuretic. It has the role of xenobiotic. It has the role of antibacterial drug. It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It has the role of environmental contaminant. It has the role of drug allergen. It is also related to or classified as aminopyrimidine, methoxybenzenes.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is the all-trans-isomer of geranylgeranyl diphosphate. It has the role of mouse metabolite. It is a conjugate acid of 2-trans,6-trans,10-trans-geranylgeranyl diphosphate(3-). It is also related to or classified as geranylgeranyl diphosphate .
The molecule <smiles>[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> is the monocarboxylic acid anion formed by deprotonating ceftizoxime at the carboxyl oxygen. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>OS(=O)(=O)Oc1ccc2c(ccc3ccccc23)c1</smiles> is 2-phenanthryl hydrogen sulfate. It is a conjugate acid of 2-phenanthryl sulfate. It is also related to or classified as phenanthryl hydrogen sulfate.
The molecule <smiles>O=C1N2[C@@]3(C(=O)NC1=CC=4C5=C(C=CC=C5)NC4C(C=C)(C)C)[C@@]67N(C(=O)/C(=C/C=8C9=C(C=CC=C9)NC8C(C=C)(C)C)/NC6=O)CC[C@@H]7[C@H]3CC2</smiles> is (-)-asperginulin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC</smiles> is A straight chain alkane containing 23 carbon atoms. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as long-chain alkane .
The molecule <smiles>CC(C)NNC(=O)c1ccncc1</smiles> is Iproniazid.  It is also related to or classified as carbohydrazide . It is also related to or classified as pyridines.
The molecule <smiles>CCN(CCOC(C)=O)c1ccc(N=Nc2ncc(s2)[N+]([O-])=O)c(C)c1</smiles> is A monoazo compound consisting of diazene with a 5-nitrothiazol-2-yl group attached to one nitrogen and a substituted 4-aminophenyl group attached to the other; used as a dye standard for the assay of allergy-releasing dyes in textiles. It has the role of dye. It has the role of allergen. It has the role of hapten. It is also related to or classified as tertiary amine . It is also related to or classified as 1,3-thiazoles, monoazo compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC</smiles> is A straight-chain alkane with 22 carbon atoms. It has the role of plant metabolite. It is also related to or classified as long-chain alkane .
The molecule <smiles>CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F</smiles> is A member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-sulfamoylphenyl, trifluoromethyl and p-tolyl groups, respectively. A cyclooxygenase-2 inhibitor, it is used in the treatment of arthritis. It has the role of geroprotector. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of cyclooxygenase 2 inhibitor.   It is also related to or classified as sulfonamide . It is also related to or classified as organofluorine compound . It is also related to or classified as pyrazoles, toluenes.
The molecule <smiles>CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O</smiles> is (2R,3S)-3-isopropylmalic acid. It is a conjugate acid of (2R,3S)-3-isopropylmalate(2-). It is also related to or classified as 3-isopropylmalic acid .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC</smiles> is an alkane that has 21 carbons and a straight-chain structure. It has been isolated from plants like Periploca laevigata and Carthamus tinctorius. It has the role of pheromone. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as long-chain alkane .
The molecule <smiles>C(C(CCCCCCCCCCCCCCCCCCCC)O)(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(CCCCCCCCCCCC)O)=O</smiles> is vGSL-like (t16:0/h22:0). It is also related to or classified as O-acyl carbohydrate, fatty acid derivative.
The molecule <smiles>C1=CC([C@]2([N@@+](CCC2)([O-])C)[H])=CN=C1</smiles> is an (S)-nicotine N(1')-oxide in which the N(1')-methyl group is on the same side of the pyrrolidine ring as the pyridine substituent. The major species at pH 7.3. It is also related to or classified as (S)-nicotine N(1')-oxide .
The molecule <smiles>[Na+].[Na+].Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl</smiles> is an inorganic sodium salt comprising separate sodium cations and octahedral [PtCl6](2-)  anions. It has the role of NMR chemical shift reference compound. It is also related to or classified as inorganic sodium salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC</smiles> is A straight-chain alkane with 19 carbon atoms. It has been found as a component of essential oils isolated from Artemisia armeniaca. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as long-chain alkane .
The molecule <smiles>C1=CC([C@]2([N@+](CCC2)([O-])C)[H])=CN=C1</smiles> is an (S)-nicotine N(1')-oxide in which the N(1')-methyl group is on the opposite side of the pyrrolidine ring to the pyridine substituent. The major species at pH 7.3. It is also related to or classified as (S)-nicotine N(1')-oxide .
The molecule <smiles>C[N+](C)(C)C</smiles> is the simplest quaternary ammonium cation, comprising a central nitrogen linked to four methyl groups. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C</smiles> is 16alpha-Methylpregna-1,4-diene-3,20-dione bearing hydroxy substituents at the 11beta and 21 positions, fluorine at position 6 and chlorine at position 9. A medium potency corticosteroid, it is used as its 21-O-pivalate or caproate ester for the relief of inflammatory and pruritic (itching) skin disorders. It has the role of anti-inflammatory drug. It has the role of antipruritic drug. It is also related to or classified as primary alpha-hydroxy ketone .   It is also related to or classified as 11beta-hydroxy steroid .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 21-hydroxy steroid, 20-oxo steroid, fluorinated steroid, chlorinated steroid.
The molecule <smiles>O=C1C(OC)=CC(=O)C(=C1CCCCCCC/C=C\CCCCC/C=C/C(=O)O)O</smiles> is Phlebiachrysoic acid C. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>[NH3+][NH3+]</smiles> is hydrazinium(2+). It is a conjugate acid of hydrazinium(1+). It is also related to or classified as nitrogen hydride.
The molecule <smiles>C=1(C=NC=CC1)C2[N+](CCC2)([O-])C</smiles> is A tertiary amine oxide resulting from the oxidation of the pyrrolidine nitrogen of nicotine. It is also related to or classified as pyridines, pyrrolidine N-oxides.
The molecule <smiles>O=C1O[C@H](C(=O)[C@]2([C@H]1[C@]3([C@H](O)C(=O)[C@H]4C(C(=O)CC[C@]4([C@@H]3CC2=C)C)(C)C)C)C)C</smiles> is Asperterpene F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=CC([C@]2([N+](CCC2)([O-])C)[H])=CN=C1</smiles> is A nicotine N(1')-oxide resulting from the oxidation of the pyrrolidine nitrogen of (S)-nicotine; major species at pH 7.3. Its functional parent is (S)-nicotine. It is also related to or classified as nicotine N(1')-oxide .
The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@H](O)C[C@H]5O)O[C@H]5[C@H](C)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]7[C@H](O[C@H](CO)[C@@H](O)[C@@H]7O[C@H]7O[C@H](C)[C@H](O)C[C@H]7O)O[C@H]7[C@H](C)O[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O</smiles> is A polysaccharide that is a branched dodecasaccharide consisting of three repeating tetrasaccharide units; reported to be a possible epitope of the O-antigen polysaccharide in Salmonella. It is also related to or classified as polysaccharide .
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A D-cellohexaose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is also related to or classified as D-cellohexaose .
The molecule <smiles>CCC(C)CCCCCCCCCCC(O)=O</smiles> is A branched-chain saturated fatty acid comprising tetradecanoic acid carrying a 12-methyl substituent. It is also related to or classified as long-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid.
The molecule <smiles>OCC(O)COP([O-])(=O)OCC(O)CO</smiles> is an organophosphate oxoanion that is the conjugate base of glycerophosphoglycerol; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O(C(=O)CCCCCCCCCCC(CC)C)C</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12-methyltetradecanoic acid (12-methylmyristic acid) with methanol. It has the role of plant metabolite. Its functional parent is 12-methyltetradecanoic acid. It is also related to or classified as fatty acid methyl ester .