mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O(C=1C(=O)C=2C3=C(C=CC2C4=CC(OC)=C(OC)C=C4)C=CC=C3C1)C</smiles> is 9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>Cc1ccc(C(O)=O)c(O)c1</smiles> is A monohydroxybenzoic acid consisting of salicylic acid having a methyl group at the 4-position. Its functional parent is salicylic acid. It is also related to or classified as monohydroxybenzoic acid.
The molecule <smiles>CC1(C(N(C(=O)N1C)C2=CC(=CC=C2)Cl)NC(=O)NC3=CC=C(C=C3)Cl)C</smiles> is a member of the class of imidazolidinones that is 1,5,5-trimethyl-2-oxoimidazolidine bearing additional m-chlorophenyl and N'-p-chlorophenylureido substituents at positions 3 and 4 respectively. It is a member of monochlorobenzenes, an imidazolidinone and a member of phenylureas.
The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCC(=O)[O-]</smiles> is a dicarboxylic acid monoanion that is the conjugate base of O-adipoylcarnitine; major spoecies at pH 7.3. It is a conjugate base of an O-adipoylcarnitine.
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C</smiles> is an erythromycin that consists of erythronolide B having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. Its functional parent is erythronolide B. It is also related to or classified as erythromycin.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-xylopyranosyl derivative. Its functional parent is beta-D-xylose. It is also related to or classified as glycoside . It is also related to or classified as glycosylmannose.
The molecule <smiles>O[C@H]1CO[C@H](OP(O)(O)=O)[C@H](O)[C@H]1O</smiles> is the beta-anomer of L-arabinose 1-phosphate. It is a conjugate acid of beta-L-arabinose 1-phosphate(2-). It is also related to or classified as L-arabinose 1-phosphate .
The molecule <smiles>OC(=O)[C@@H]1CCCNC1</smiles> is the (R)-enantiopmer of nipecotic acid. It is also related to or classified as nipecotic acid .
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> is A glycoside that consists of an alpha-D-mannose residue linked (1->3) to an N-formyl-alpha-D-perosamine residue which in turn is linked glycosidically to a 5-(methoxycarbonyl)pentyl group. It is also related to or classified as glycoside . It is also related to or classified as methyl ester . It is also related to or classified as disaccharide derivative.
The molecule <smiles>CC(C)[C@@H](Br)C(=O)NC(N)=O</smiles> is A 2-bromo-N-carbamoyl-3-methylbutanamide that has R configuration. It is also related to or classified as 2-bromo-N-carbamoyl-3-methylbutanamide .
The molecule <smiles>C1Oc2ccccc2C=C1</smiles> is A simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 3 and 4. It is also related to or classified as chromene . It is also related to or classified as organic heterobicyclic compound.
The molecule <smiles>CC1(C(=NC2=C(N1)N=C(NC2=O)N)CO)C</smiles> is a dihydropterin that is 2-amino-6-hydroxymethyl-7,8-dihydropteridin-4-one with two methyl substituents at position 7. It has a role as a metabolite. It derives from a 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-one.
The molecule <smiles>C1(=CC=C(C=C1)C(NC2=CC=C(C=C2C(=O)NC=3C=CC(=CN3)Cl)OC)=O)C(N(C)C)=N</smiles> is A secondary carboxamide obtained by formal condensation of the carboxy group of 4-(N,N-dimethylcarbamimidoyl)benzoic acid with the amino group of 2-amino-N-(5-chloropyridin-2-yl)-5-methoxybenzamide. A synthetic anticoagulant compound that targets activated factor Xa in the coagulation cascade. It has the role of anticoagulant. It has the role of EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is also related to or classified as secondary carboxamide .    It is also related to or classified as monochloropyridine . It is also related to or classified as benzamides, guanidines, monomethoxybenzene.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO</smiles> is N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>NC(CC(=O)c1ccccc1N)C(O)=O</smiles> is A ketone that is alanine in which one of the methyl hydrogens is substituted by a 2-aminobenzoyl group. It has the role of human metabolite. It is a conjugate acid of kynureninate. It is also related to or classified as substituted aniline, aromatic ketone, non-proteinogenic alpha-amino acid.
The molecule <smiles>C(C(C(C(C(=O)CO)O)O)O)O</smiles> is a ketohexose often involved in the commercial production of vitamin C. It has been found to occur naturally in grapes. It has a role as a plant metabolite.
The molecule <smiles>O=C1NC(=O)[C@H]([C@@]1(O)C(=O)[C@@H](NC(=O)C[C@H](NC(=O)/C=C/C=C/C=C/C)C2=CC=CC=C2)C(C)C)C</smiles> is Moiramide C. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC</smiles> is vindesine. It has the role of antineoplastic agent. Its functional parent is vincaleukoblastine. It is also related to or classified as primary carboxamide . It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol . It is also related to or classified as vinca alkaloid, organic heterotetracyclic compound, organic heteropentacyclic compound, tertiary amino compound.
The molecule <smiles>CC1=C(NC(=O)NC1=O)CC(CO)CO</smiles> is a pyrimidone that is thymine in which the hydrogen at position 6 is substituted by a 1,3-dihydroxyisobutyl group. It derives from a thymine.
The molecule <smiles>O[C@@H](C/C=C\CCCCCCCC(O)=O)CC/C=C\CC</smiles> is 12R-HODE. It is also related to or classified as hydroxy fatty acid, octadecadienoic acid.
The molecule <smiles>COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O</smiles> is fagaronine. It has the role of mutagen. It is also related to or classified as benzophenanthridine alkaloid.
The molecule <smiles>CC(=O)Oc1ccccc1C([O-])=O</smiles> is A benzoate that is the conjugate base of acetylsalicylic acid, arising from deprotonation of the carboxy group. Its functional parent is salicylate. It is also related to or classified as benzoates.
The molecule <smiles>CC1=CCC(C2=CCC(CO)CC2)C1(C)C</smiles> is [4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]methanol. It has the role of fragrance. It is also related to or classified as primary alcohol . It is also related to or classified as cyclohexenylalkanol .
The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A maltose that has beta-configuration at the reducing end anomeric centre. It has the role of geroprotector. It is also related to or classified as maltose .
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO</smiles> is N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>CCCCCCCCCCCCCCC(CO)O</smiles> is a glycol that is hexadecane which is substituted by hydroxy groups at positions 1 and 2. It derives from a hydride of a hexadecane.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C</smiles> is (3R,9R,10S)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N1([C@H](C[C@H](C1)OC)C(=O)NC2=CC=C(C=C2F)N3C=CC=CC3=O)C(=O)NC4=CC=C(C=C4)Cl</smiles> is A member of the class of pyrrolidines that is (2R,4R)-N(1)-(p-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide in which the nitrogen of the 2-carbamoyl group has been substituted by a 2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl group. It is a synthetic organic anticoagulant compound that targets activated factor Xa in the coagulation cascade. It has the role of anticoagulant. It has the role of serine protease inhibitor. It has the role of EC 3.4.21.6 (coagulation factor Xa) 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 pyridone, pyrrolidines, ureas, monochlorobenzenes.
The molecule <smiles>C([C@H](CC1=CC=C(C=C1)O)NC(C)=O)(=O)O</smiles> is an N-acetyltyrosine in which the chiral centre has L configuration. It has the role of biomarker. It has the role of EC 2.1.1.4 (acetylserotonin O-methyltransferase) inhibitor. It has the role of human urinary metabolite. It is a conjugate acid of N-acetyl-L-tyrosinate. It is also related to or classified as N-acetyltyrosine . It is also related to or classified as N-acyl-L-tyrosine.
The molecule <smiles>C1=CC=C(C=C1)C/C(=N/O)/SC[C@@H](C(=O)NCC(=O)[O-])[NH3+]</smiles> is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine; major species at pH 7.3. It is a tautomer of a S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine.
The molecule <smiles>O=C1C2=C(OC(=C1)/C=C/C=C/C)O[C@@]3(CC[C@@]4([C@@]([C@H]3C2)(CCC(C4(C)C)=O)C)O)C</smiles> is Hebetaeltin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC(=O)N[C@@H](CO)C(=O)NC(CC(=C)C)C(=O)C1(CO1)CO</smiles> is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by N-butanoyl-L-seryl-4-methylidenenorvalinyl group. It is a proteasome inhibitor isolated from Streptomyces. It has a role as a proteasome inhibitor, an antineoplastic agent, an antimicrobial agent and a bacterial metabolite. It is an epoxide, a ketone, a primary alcohol, a secondary alcohol, a diol and a monocarboxylic acid amide.
The molecule <smiles>C1CO1</smiles> is A  saturated organic heteromonocyclic parent that is a three-membered heterocycle of two carbon atoms and one oxygen atom. It has the role of mutagen. It has the role of allergen. It has the role of mouse metabolite. It is also related to or classified as gas molecular entity, saturated organic heteromonocyclic parent, oxacycle.
The molecule <smiles>NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O</smiles> is conjugate acid of L-tyrosyl-L-arginine arising from deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus; major species at pH 7.3. It is a conjugate acid of Tyr-Arg. It is also related to or classified as peptide cation.
The molecule <smiles>O=C(O)C\C=C\C=C/C=C/C=C/C=C/C=C/C=C\C=C\C=C(\C(=O)C)/C</smiles> is (3E,5Z,7E,9E,11E,13E,15Z,17E,19E)-20-methyl-21-oxodocosa-3,5,7,9,11,13,15,17,19-nonaenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>[Tl+3]</smiles> is thallium(3+).  It is also related to or classified as monoatomic trication . It is also related to or classified as thallium cation, monoatomic thallium.
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC([H])=O)O)OC)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> is A glycoside that consists of an N-formyl-2-O-methyl-alpha-D-perosamine residue and two N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is also related to or classified as glycoside . It is also related to or classified as methyl ester . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>c1ccc2c(c1)oc1ccccc21</smiles> is A mancude organic heterotricyclic parent that consists of a furan ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions. It has the role of xenobiotic. It is also related to or classified as mancude organic heterotricyclic parent, polycyclic heteroarene, dibenzofurans.
The molecule <smiles>CCCCCCCCC(CCCCCCCCC(=O)[O-])O</smiles> is a hydroxy saturated fatty acid anion resulting from the deprotonation of the carboxy group of 10-hydroxyoctadecanoic acid. It is a conjugate base of a 10-hydroxyoctadecanoic acid.
The molecule <smiles>C(=CCC=C/C=C/C(C/C=C\CC)O)/C=C\C(CCCCCC([O-])=O)O</smiles> is A docosanoid anion that is the conjugate base of 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy polyunsaturated fatty acid anion . It is also related to or classified as docosanoid anion.
The molecule <smiles>C([C@H](CC1=CC=C(C=C1)O)NC(C)=O)(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of N-acetyl-L-tyrosine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>O1C2CC3C4(C(CC(O)C3C(C2)C1=O)C(OC(C4)C=5C=COC5)=O)C</smiles> is Diosbulbin E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C(=C3O2)[C@@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O)O)O</smiles> is a biflavonoid isolated from the seeds of Garcinia kola that has been shown to exhibit hepatoprotective activity. It has a role as a hepatoprotective agent and a plant metabolite. It is a biflavonoid, a ring assembly, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-methoxyflavanones.
The molecule <smiles>O=C1C2=C(O)C3=C(C[C@@](O)(C(=O)C)C[C@@H]3O)C(=C2C(=O)C=4C1=C(OC)C=CC4)O</smiles> is Daunomycinone. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C=1(C2=C(NC1CC3NC(=O)C(C)=C3CC)/C(=C/4\N=C(CC5C(C)=C(C=C)C(=O)N5)[C@@H](C)[C@@H]4CCC(=O)[O-])/[C@@H](C(=O)[O-])C2=O)C</smiles> is O13(4)-desmethyl primary fluorescent dioxobilin-type chlorophyll catabolite(2-). Its functional parent is primary fluorescent dioxobilin-type chlorophyll catabolite(1-). It is also related to or classified as dicarboxylic acid anion, linear tetrapyrrole anion.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation that is petunidin substituted at position 3 by a beta-D-glucosyl residue. It has the role of antioxidant. It has the role of metabolite. Its functional parent is petunidin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as anthocyanin cation . It is also related to or classified as aromatic ether.
The molecule <smiles>C1CN(C(=O)N1)CC2=CN=C(C=C2)Cl</smiles> is a imidazolidinone that is imidazolidin-2-one substituted by a (6-chloropyridin-3-yl)methyl group at position 1. It is a metabolite of the insecticide imidacloprid. It has a role as a marine xenobiotic metabolite. It is a monochloropyridine, an imidazolidinone and a member of ureas.
The molecule <smiles>O1C23C(C(C4OC4C2O)(C1=O)C)C(C56C3CCC(C5)C(C6)=C)C(O)=O</smiles> is Gibberellin A94. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>O1c2ccccc2Oc2ccccc12</smiles> is oxanthrene.   It is also related to or classified as heteranthrene . It is also related to or classified as dibenzodioxine, mancude organic heterotricyclic parent, oxacycle, polycyclic heteroarene.
The molecule <smiles>O=C(CCC/C=C\C/C=C\C\C=C/C=C/[C@H](CCCCC)OO)OC(CO)CO</smiles> is A 2-monoglyceride obtained by formal condensation of the carboxy group of 15(S)-HPETE with the 2-hydroxy group of glycerol. Its functional parent is 15(S)-HPETE.  It is also related to or classified as 2-monoglyceride . It is also related to or classified as hydroperoxy fatty ester.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C(=O)[O-])O)C)C</smiles> is a steroid acid anion that is the conjugate base of 4alpha-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 3beta-hydroxy steroid and a 4-carboxyzymosterol(1-).
The molecule <smiles>C1CCCC1</smiles> is a cycloalkane that consists of five carbons each bonded with two hydrogens above and below the plane. The parent of the class of cyclopentanes. It has a role as a non-polar solvent. It is a member of cyclopentanes, a cycloalkane and a volatile organic compound.
The molecule <smiles>C1(CC=2C(C(C3=C1SC=C3)=C4CC[NH+](CC4)C)=CC=CC2)=O</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of ketotifen. It is a conjugate acid of ketotifen. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O[C@@H]1C=C(O)C(=O)[C@H](O)[C@H]1O</smiles> is A member of the class of  cyclohexenones that is cyclohex-2-en-1-one substituted by hydroxy groups at positions 2, 4, 5 and 6 (the 4R,5S,6R-stereoisomer). Its functional parent is cyclohex-2-enone. It is a conjugate acid of (3R,4S,5R)-3,4,5-trihydroxy-6-oxocyclohex-1-en-1-olate. It is also related to or classified as enol .  It is also related to or classified as enone . It is also related to or classified as cyclohexenones.
The molecule <smiles>CC(=CCC1=C2C(=CC3=C1O[C@@H](CC3=O)C4=C(C(=CC(=C4O)O)C5=C(C=C(C=C5)O)O)O)C=CC(O2)(C)C)C</smiles> is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 2', 3', and 6', a 2,4-dihyroxyphenyl group at position 5', a prenyl group at position 8 and a gem-dimethylpyran ring fused across positions 6 and 7. It has a role as a metabolite. It is a trihydroxyflavanone, an extended flavonoid, a member of resorcinols and a pyranochromane.
The molecule <smiles>O=C1O[C@H]2C=3C(O[C@@]4([C@H]2C[C@@H](C)O4)C[C@H]5OC(=O)CC5)=CC(=C6C3C1=C(O)C=C6C)OC</smiles> is Neonectriolide C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
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)CC3=CC=CC=C3</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@]1([C@@H](OC)C(=O)NC2=C1C(O)=C(C=C2)/C=C/C(CCC=C(C)C)(C)O)C3=CC=C(OC)C=C3</smiles> is [(1'E)-3'-hydroxy-3',7'-dimethylocta-1',6'-dien-1'-yl]-quinolinone B. Its functional parent is Quinolinone B. It is also related to or classified as quinolines.
The molecule <smiles>COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)[C@]1(C)[C@H](C(=O)OC)C(=CC=C41)C(=O)OC)c(C)c3C=C</smiles> is the 2(1),2(2),13-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. Its functional parent is (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is also related to or classified as methyl ester . It is also related to or classified as carboxylic acid . It is also related to or classified as beta-substituted porphyrin.
The molecule <smiles>CCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O</smiles> is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as tetradecyl It is a conjugate acid of a 1-tetradecylglycerone 3-phosphate(2-).
The molecule <smiles>O1[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is beta-D-galactose. Its functional parent is N-acetyl-alpha-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide, glycosylglucose derivative.
The molecule <smiles>O=C(NC1=CC(Cl)=C(C2=CC=CC=C2OC(F)(F)F)C(Cl)=C1)CC3=CC=C(S(=O)(CC)=O)C=C3</smiles> is gSK805 is an orally active and CNS penetrant RORgammat inhibitor. GSK805 inhibits RORgamma and Th17 cells differentiation. GSK805 inhibits the function of Th17 cells. GSK805 can be used for the research of immunity. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=C(C=C3)OC(=O)C4=CC=CO4</smiles> is 2-furancarboxylic acid [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] ester. It is also related to or classified as pyranopyrazole, 2-furoate ester.
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> is lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues. It has the role of Escherichia coli metabolite. It is a conjugate acid of (KDO)2-lipid IVA(6-). It is also related to or classified as lipid As.