mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CC/C=C(\\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (E)-2,3-didehydropristanoyl-CoA; major species at pH 7.3 It is a conjugate base of an (E)-2,3-didehydropristanoyl-CoA.
The molecule <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O</smiles> is A 2-trans-abscisate obtained by removal of a proton from the carboxy group of (S)-2-trans-abscisic acid. It is also related to or classified as 2-trans-abscisate .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)[C@H](CO)[NH3+]</smiles> is a cationic sphingoid that is the conjugate acid of C20 3-dehydrosphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C20 3-dehydrosphinganine.
The molecule <smiles>CC(=O)C1CCCCC1</smiles> is A methyl ketone that is cyclohexane substituted by an acetyl group at position 1. It is also related to or classified as methyl ketone.
The molecule <smiles>C1=C(C=C(OC1=O)CCCCCCCCCCCCCCCO)O</smiles> is a 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 15-hydroxypentadecyl group. It is a primary alcohol and a 6-alkyl-4-hydroxy-2H-pyran-2-one.
The molecule <smiles>CC1(C)CC2(C)CCC1C2</smiles> is A  monoterpene that is bicyclo[2.2.1]heptane substituted by methy groups at positions 1, 3 and 3. It is also related to or classified as monoterpene . It is also related to or classified as terpenoid fundamental parent, carbobicyclic compound.
The molecule <smiles>CC(C)[C@H](C(=O)[O-])N</smiles> is the D-enantiomer of valinate. It has a role as a plant metabolite. It is a conjugate base of a D-valine. It is an enantiomer of a L-valinate.
The molecule <smiles>C1CC1CC(=O)N2[C@@H]([C@H](C23CN(C3)CC4=CC=CC=C4F)C5=CC=CC=C5)CO</smiles> is 2-cyclopropyl-1-[(2S,3R)-6-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1CC(C)CC(=O)C1</smiles> is A member of the class of cyclohexanones that is cyclohexanone substituted by methyl groups at positions 3 and 5. It is also related to or classified as cyclohexanones.
The molecule <smiles>C([C@@H](CC1=CC=CC=C1)[N+](C)(C)C)([O-])=O</smiles> is A D-phenylalanine derivative obtained by trimethylation of the amino function of D-phenylalanine.  It is also related to or classified as phenylalanine betaine . It is also related to or classified as D-phenylalanine derivative.
The molecule <smiles>CC(CCC(C)OS(=O)(=O)C)OS(=O)(=O)C</smiles> is a methanesulfonate ester that is hexane-2,5-diol in which the hydrogens of the hydroxy groups are replaced by methanesulfonyl groups. It has a role as a mutagen and an alkylating agent.
The molecule <smiles>CC(C)(C)C1=CC(=CC=C1)OC(=S)N(C)C2=NC(=CC=C2)OC</smiles> is a monothiocarbamic ester that is carbamic acid in which the oxygen of the oxo group is replaced by sulfur, the hydrogens attached to the nitrogen are replaced by methyl and 6-methoxypyridin-2-yl groups, and the hydrogen of the hydroxy group is replaced by a p-tert-butylphenyl group. It has fungicidal and herbicidal activity and is used in paddy rice and turf production. It has a role as a sterol biosynthesis inhibitor, a herbicide and an antifungal agrochemical. It is a member of pyridines, an aromatic ether and a monothiocarbamic ester.
The molecule <smiles>C1=C(NC=N1)CC(=O)COP(=O)(O)O</smiles> is an oxoalkyl phosphate and a member of imidazoles. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 3-(imidazol-4-yl)-2-oxopropyl phosphate(2-).
The molecule <smiles>OC(CCC)C([NH3+])CCC</smiles> is 5-hydroxyoctan-4-aminium. It is also related to or classified as secondary alcohol . It is also related to or classified as primary ammonium ion .
The molecule <smiles>C(C[Se])[C@@H](C(=O)O)N</smiles> is a selenoamino acid that is the selenium analogue of L-homocysteine. It has a role as a mammalian metabolite. It is a tautomer of a L-selenohomocysteine zwitterion.
The molecule <smiles>[H][C@]12CCC[C@H](C)[C@@]1(C)C[C@@H](CC2)C(C)C</smiles> is eremophilane. It is also related to or classified as sesquiterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>[C@H]1([C@H]([C@H](CCN1)O)O)CO</smiles> is A member of the class of hydroxypiperidines that is piperidine carrying a hydroxymethyl substituent at position 2 as well as two hydroxy substituents at positions 3 and 4 (the 2R,3R,4S-diastereomer). It has the role of EC 3.2.1.23 (beta-galactosidase) inhibitor. It has the role of EC 3.2.1.10 (oligo-1,6-glucosidase) inhibitor. It has the role of plant metabolite. It is also related to or classified as primary alcohol .  It is also related to or classified as secondary alcohol . It is also related to or classified as triol, hydroxypiperidine, secondary amino compound, amino monosaccharide.
The molecule <smiles>C(C(CC1=CC=CC=C1)[N+](C)(C)C)([O-])=O</smiles> is an amino acid betaine derived from phenylalanine. It is also related to or classified as amino-acid betaine, phenylalanine derivative.
The molecule <smiles>[H][C@@]12CCC(C)C[C@]1([H])C(C)(C)CCCC2C</smiles> is himachalane. It is also related to or classified as sesquiterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>[C@@H]([C@@H]([C@@H](/C=C(/C([C@H]([C@H]([C@@H](CCCC)C)O)C)=O)\C)OC)O)(C(N/C=C\C=1C=C(C(=CC1)O)Cl)=O)OC</smiles> is A monocarboxylic acid amide with formula C27H40ClNO7, that is produced by Chondromyces crocatus and exhibits antibiotic properties. It has the role of antimicrobial agent. It has the role of bacterial metabolite. It is also related to or classified as diol . It is also related to or classified as ether . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as enone . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O</smiles> is a flavonolignan isolated from milk thistle, Silybum marianum, and has been shown to exhibit hepatoprotective activity. It has a role as a metabolite and a hepatoprotective agent. It is a flavonolignan, a benzodioxine, an aromatic ether and a polyphenol.
The molecule <smiles>CCC(C(CC)O)[NH3+]</smiles> is 4-hydroxyhexan-3-aminium. It is also related to or classified as secondary alcohol . It is also related to or classified as primary ammonium ion .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](OC([C@@H]4O)O)CO)O)COS(=O)(=O)O)CO)O)COS(=O)(=O)O)O)O</smiles> is an amino tetrasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, of which one is at the non-reducing end, and two galactosyl residues, of which one is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite.
The molecule <smiles>CCc1cc(-c2[nH]nc(C)c2-c2ccc3OCCOc3c2)c(O)cc1O</smiles> is A member of the class of pyrazoles that is 1H-pyrazole carrying 1,4-benzodioxane-6-yl and 5-ethyl-2,4-dihydroxyphenyl substituents at positions 4 and 5 respectively. It has the role of antineoplastic agent. It has the role of Hsp90 inhibitor. It has the role of apoptosis inducer. It is also related to or classified as pyrazoles, resorcinols, benzodioxine.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@H]([C@H]([C@H](O[C@@H]3O[C@H]4[C@@H]([C@H](OC([C@@H]4O)O[C@@H]5[C@@H]([C@H](O[C@@H](C5OP(=O)(O)O)[C@H](COC6[C@H]([C@H]([C@@H]([C@H](O6)[C@H](CO)O)O)O)O)O)O[C@@H]7[C@@H]([C@H](O[C@@H]([C@H]7OP(=O)(O)OP(=O)(O)OCCN)[C@H](CO)O)O[C@@H]8[C@@H](C[C@@](O[C@@H]8[C@@H](CO)O)(C(=O)O)O)O)O)O)CO[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)CO)O)O)CO)O)O)CO)O)O</smiles> is a branched oligosaccharide derivative consisting of nine residues corresponding to the core region of Salmonella lipopolysaccharide molecules and used as a model compound in investigations on the conjugation of the O-antigen to the CRM197 carrier protein. (It should be noted that the site and degree of phosphorylation of the Hep(III) residue are uncertain, while for the PPEtN group the percentage substitution can vary according to the strain of origin and the growth conditions.)
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC=5OCOC5C4OC)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO</smiles> is Germanasim E. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C1(C(CCCC1)O)[NH3+]</smiles> is 2-aminocyclohexan-1-ol(1+).  It is also related to or classified as secondary alcohol . It is also related to or classified as primary ammonium ion . It is also related to or classified as cyclohexanols.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of oxalyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of an oxalyl-CoA.
The molecule <smiles>[H][C@@]12CCCCC1C1CC[C@H]3CC[C@@]1(C3)C2</smiles> is gibbane. It is also related to or classified as sesquiterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>S1C2=NC=NC(N3N=CC(=C3N)C(OCC)=O)=C2C=C1</smiles> is ethyl 5-amino-1-thieno[2,3-d]pyrimidin-4-yl-1H-4-pyrazolecarboxylate. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>c1ccc2nccnc2c1</smiles> is A naphthyridine in which the nitrogens are at positions 1 and 4. It is also related to or classified as naphthyridine . It is also related to or classified as mancude organic heterobicyclic parent, ortho-fused heteroarene.
The molecule <smiles>CC(C)C1=CC(=CC(=C1O)C(C)C)O</smiles> is a hydroquinone that is propofol which is substituted by a hydroxy group at position 4. It is a metabolite of the short acting anaesthetic drug, propofol. It has a role as a drug metabolite. It derives from a propofol.
The molecule <smiles>C([C@H](CC1=CC=CC=C1)[N+](C)(C)C)([O-])=O</smiles> is an L-phenylalanine derivative obtained by trimethylation of the amino function of L-phenylalanine.  It is also related to or classified as phenylalanine betaine . It is also related to or classified as L-phenylalanine derivative.
The molecule <smiles>OCC(CC(C)C)=O</smiles> is 1-hydroxy-4-methylpentan-2-one. Its functional parent is pentan-2-one. It is also related to or classified as primary alpha-hydroxy ketone .
The molecule <smiles>C1CCCN(CCC1)CCN=C(N)N</smiles> is a member of the class of guanidines in which one of the hydrogens of the amino group has been replaced by a 2-azocan-1-ylethyl group. It has a role as an antihypertensive agent, an adrenergic antagonist and a sympatholytic agent. It is a member of guanidines and a member of azocanes. It derives from a guanidine. It derives from a hydride of an azocane.
The molecule <smiles>CC1=CC2=C(C=C1NC)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](CO)O)O)O</smiles> is an organic anion that is the conjugate base of 8-demethyl-8-(methylamino)riboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-demethyl-8-(methylamino)riboflavin.
The molecule <smiles>C1(C2=C(N=C(N1)N)NCC([N+]2=C)CN)=O</smiles> is an iminium ion with formula C8H13N6O, that is an intermediate in the biosynthesis of methanopterin by Methanocaldococcus jannaschii. It has the role of bacterial metabolite. It is also related to or classified as iminium ion.
The molecule <smiles>c1ccc2nnccc2c1</smiles> is an azaarene that is the 1,2-diaza analogue of naphthalene. The parent of the class of cinnolines. It is also related to or classified as mancude organic heterobicyclic parent, cinnolines, azaarene, ortho-fused heteroarene.
The molecule <smiles>C12=C(N=C(C(N1)C)C(O)C)C(NC(=N2)N)=O</smiles> is A dihydropterin that is 7,8-dihydropteridin-4-one substituted at positions 2, 6 and 7 by amino, 1-hydroxyethyl and methyl groups respectively. It has the role of bacterial metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as aromatic amine, dihydropterin.
The molecule <smiles>CC(=O)NCCCC(C(=O)O)N</smiles> is an ornithine derivative in which one of the amino hydrogens on the side-chain of ornithine has been replaced by an acetyl group. It is a tautomer of a N(5)-acetylornithine zwitterion.
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-mannopyranose 6-phosphate with a beta-configuration at the anomeric position. It is also related to or classified as D-mannopyranose 6-phosphate .
The molecule <smiles>OC[C@H](CC(C)C)[NH3+]</smiles> is (S)-leucinol(1+). It is also related to or classified as primary alcohol . It is also related to or classified as primary ammonium ion .
The molecule <smiles>CC(C=O)C(=O)[O-]</smiles> is the conjugate base of 2-methyl-3-oxopropanoic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 2-methyl-3-oxopropanoic acid.
The molecule <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@H](O)[C@H](C)O5)N5CCOCC5C#N)c4c(O)c3C(=O)c12)C(=O)CO</smiles> is 3'-deamino-3'-(3-cyanomorpholin-4-yl)doxorubicin. It has the role of antineoplastic agent. Its functional parent is doxorubicin. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as nitrile . It is also related to or classified as morpholines.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COP(=O)(O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a UDP-amino sugar that is UDP-N-acetyl-D-glucosamine having an beta-D-galactose-1-phospho moiety attached at position 6. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-6-(D-galactose-1-phosphonato)-D-glucosamine(3-).
The molecule <smiles>O1[C@@H]([C@@H]1C/C=C\C/C=C\C/C=C\C/C=C\CCCC(OC)=O)CC</smiles> is (+/-)17(18)-EpETE methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC(C)C(O)CO</smiles> is A glycol in which the two hydroxy groups are located at positions 1 and 2 of isopentane. It has the role of metabolite. It is also related to or classified as glycol .
The molecule <smiles>C(C(=O)O)(NC(=O)N)O</smiles> is a ureidocarboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a glycolic acid.
The molecule <smiles>[H][C@@]12CCC(C)(C)[C@@]1([H])CC[C@]13C[C@H](C)[C@H](CC[C@@]1([H])[C@@H]2C)C3</smiles> is grayanotoxane. It is also related to or classified as diterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is tetracosanoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
The molecule <smiles>O[C@@H](CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O</smiles> is 17(S)-HETE. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>CC(C)C(=O)CO</smiles> is A primary alpha-hydroxy ketone that is 3-methylbutane-1,2-diol in which the hydroxy group at position 2 has been formally oxidised to give the corresponding ketone. Its functional parent is butan-2-one. Its functional parent is 3-methylbutane-1,2-diol. It is also related to or classified as primary alpha-hydroxy ketone .
The molecule <smiles>C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)N)O</smiles> is a tripeptide composed of L-threonine, L-proline, and L-tyrosine joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-proline and a L-tyrosine.
The molecule <smiles>CCC(=O)N1[C@@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C)C(=O)CN3CCOCC3</smiles> is N-[[(2S,3S,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-(4-morpholinyl)acetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CN(C)CN1C(=O)/C(=C\\C2=CC=C(C=C2)OC)/SC1=O</smiles> is a member of the class of thiazolidinones that is 3-[(dimethylamino)methyl]-1,3-thiazolidine-2,4-dione bearing an additional (4-methoxyphenyl)methylidene substituent at position 5. It is a thiazolidinone, a tertiary amino compound, an aromatic ether and an olefinic compound.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 34:4 in which teh acyl groups specified at positions 1 and 2 are tetradecanoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It is a phosphatidylcholine 34:4 and a tetradecanoate ester. It derives from an arachidonic acid.
The molecule <smiles>CC([C@@H](CO)[NH3+])C</smiles> is (2S)-2-amino-3-methylbutan-1-ol(1+). It is also related to or classified as primary alcohol . It is also related to or classified as primary ammonium ion .
The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-37379. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\\CCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triglyceride formed by esterification of the three hydroxy groups of glycerol with oleic acid. Triolein is one of the two components of Lorenzo's oil. It has a role as a plant metabolite and a Caenorhabditis elegans metabolite. It derives from an oleic acid.
The molecule <smiles>C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O.Cl</smiles> is the anhydrous form of the monohydrochloride salt of ciprofloxacin. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antibacterial drug, a topoisomerase IV inhibitor and an antiinfective agent. It contains a ciprofloxacin.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O</smiles> is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the configuration of the anomeric centre of the reducing-end N-acetylglucosamine residue is beta. It has a role as an epitope.
The molecule <smiles>C1(C2CC34C(C1(OC2(CC3O)C)C)CCC4C)[NH2+]CCCCC[NH+](C)C</smiles> is major microspecies at pH 7.3. Its functional parent is pre-flavunoidine(2+). It is also related to or classified as oxolane .
The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CS)N)C(=O)O</smiles> is a dipeptide composed of L-cysteine and L-proline joined by a peptide linkage. It has a role as a metabolite. It derives from a L-cysteine and a L-proline.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C</smiles> is A cholesterol ester obtained by the formal condensation of cholesterol with palmitic acid. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as cholesteryl ester .
The molecule <smiles>Cc1onc(-c2ccccc2)c1-c1ccc(cc1)S(N)(=O)=O</smiles> is A member of the class of isoxazoles that is isoxazole which is substituted at positions 3, 4 and 5 by phenyl, p-sulfamoylphenyl and methyl groups, respectively. A selective cyclooxygenase 2-inhibitor, it used as a nonsteroidal anti-inflammatory drug (NSAID) for the treatment of arthritis from 2001 until 2005, when it was withdrawn following concerns of an associated increased risk of heart attack and stroke. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of antirheumatic drug. 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 isoxazoles .
The molecule <smiles>CS(=O)C</smiles> is a 2-carbon sulfoxide in which the sulfur atom has two methyl substituents. It has a role as a polar aprotic solvent, a radical scavenger, a non-narcotic analgesic, an antidote, a MRI contrast agent, an Escherichia coli metabolite and an alkylating agent. It is a sulfoxide and a volatile organic compound.
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@H]([C@H](C)O)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) that is the tetraanion of (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has the role of human metabolite. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CCN1C(=O)C2=C(N=C1SCC(O)NC1=CC(F)=CC=C1F)C(=CN2)C1=CC=CC=C1</smiles> is A pyrrolopyrimidine that is 3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one substituted by [2-(2,5-difluoroanilino)-2-hydroxyethyl]sulfanediyl, ethyl, and phenyl groups at positions 2, 3, and 7, respectively. It inhibits androgen-induced ROS production. It is also related to or classified as organic sulfide . It is also related to or classified as difluorobenzene .   It is also related to or classified as hemiaminal . It is also related to or classified as pyrrolopyrimidine, substituted aniline.
The molecule <smiles>[H+].CC1=CC2=CC3=C(C=C(C(=C3)C)N)N=C2C=C1N.[Cl-]</smiles> is a hydrochloride and a member of aminoacridines. It has a role as a fluorochrome. It contains an acridine yellow cation.
The molecule <smiles>[C@@H]([C@@H]([C@@H](/C=C(/C([C@H]([C@H]([C@@H](CCCC)C)O)C)=O)\C)OC)O)(C(N/C=C\C=1C=C(C(=CC1)O)Cl)=O)OCC</smiles> is A monocarboxylic acid amide with formula C28H42ClNO7, that is produced by Chondromyces crocatus and exhibits antibiotic properties. It has the role of antimicrobial agent. It has the role of bacterial metabolite. It is also related to or classified as diol . It is also related to or classified as ether . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as enone . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-cyclohexyl-3-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O</smiles> is a D-tagatose 6-phosphate that is in the open-chain keto-form. It derives from a keto-D-tagatose. It is a conjugate acid of a keto-D-tagatose 6-phosphate(2-). It is an enantiomer of a keto-L-tagatose 6-phosphate.