mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1COCCN1C1=CC(=C2C=NN(C3=NNC=C3)C2=N1)[C@@]1(O)C[C@@H]2CC[C@H](C1)O2</smiles> is A pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine substituted by 1H-pyrazol-3-yl, (3-endo)-3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl, and (3R)-3-methylmorpholin-4-yl groups at positions 1, 4 and 6, respectively. It is a highly potent and selective inhibitor of ATR kinase (IC50 = 1 nM). It has the role of antineoplastic agent. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor.  It is also related to or classified as tertiary alcohol . It is also related to or classified as imidazoles, morpholines, pyrazolopyridine, oxabicycloalkane.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O</smiles> is A member of the class of  catechols that is benzene-1,2-diol substituted by a (all-trans)-hexaprenyl group at position 3. It is also related to or classified as catechols .
The molecule <smiles>C[C@H](CCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (12R)-12-hydroxytridecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (12R)-12-hydroxytridecanoic acid. It is a conjugate acid of ascr#22(1-). It is also related to or classified as monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)[O-])O)O</smiles> is a D-glucopyranuronate that has beta configuration at the anomeric centre. It is a conjugate base of a beta-D-glucuronic acid.
The molecule <smiles>[Ca++].OP(O)([O-])=O.OP(O)([O-])=O</smiles> is calcium bis(dihydrogenphosphate). It has the role of fertilizer. It is also related to or classified as calcium phosphate.
The molecule <smiles>O1C(C2(O)C(OC)(CC1CC(OC)=O)C(=O)C3=C(C2=O)C(O)=CC=C3)C</smiles> is Methyl 2-(9,10a-dihydroxy-4a-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>Clc1cccc(NN=C(C#N)C#N)c1</smiles> is A member of the class of monochlorobenzenes that is benzene substituted by 2-(1,3-dinitrilopropan-2-ylidene)hydrazinyl and chloro groups at positions 1 and 3, respectively. It is a mitochondrial depolarizing agent that induces reactive oxygen species mediated cell death. It has the role of geroprotector. It has the role of ionophore. It has the role of antibacterial agent. Its functional parent is hydrazonomalononitrile. It is also related to or classified as nitrile . It is also related to or classified as hydrazone . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> is A 14-membererd macrolide containing seven stereocentres carrying one ethyl, one hydroxy and five methyl substituents. It is the aglycone of the antibiotic narbonomycin and an intermediate in the biosynthesis of pikromycin. It has the role of metabolite. It is also related to or classified as macrolide . It is also related to or classified as enone .
The molecule <smiles>OP(=O)(OC[C@]1([C@H]([C@@H](CC(O1)C(=O)O)O)O)O)O</smiles> is A ketoaldonic acid phosphate consisting of (2xi)-3-deoxy-beta-D-threo-hept-6-ulopyranosonic acid carrying a single phospho substituent at position 7. It is a conjugate acid of (2xi)-3-deoxy-7-O-phosphonato-beta-D-threo-hept-6-ulopyranosonate. It is also related to or classified as ketoaldonic acid phosphate.
The molecule <smiles>O[As](O)(O)=O</smiles> is an arsenic oxoacid comprising one oxo group and three hydroxy groups attached to a central arsenic atom. It has the role of Escherichia coli metabolite. It is a conjugate acid of arsenate ion. It is a conjugate acid of arsenate(1-). It is also related to or classified as arsenic oxoacid.
The molecule <smiles>C[C@H](CCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#22. It is also related to or classified as organic molecular entity.
The molecule <smiles>C([C@H](CS(=O)(=O)[O-])O)O</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of (2R)-3-sulfopropanediol. It is a conjugate base of a (2R)-3-sulfopropanediol.
The molecule <smiles>CCCCCC1=CC2=C(C=CC(C)(CCC=C(C)C)O2)C(O)=C1C(O)=O</smiles> is A chromenol that is 2H-chromene substituted by methyl, 2-methylpent-2-en-5-yl, hydroxy, carboxy and pentyl groups at positions 2,2,5,6 and 7, respectively. It has the role of antibacterial agent. It has the role of plant metabolite. It is a conjugate acid of cannabichromenate. It is also related to or classified as hydroxy monocarboxylic acid, chromenol, phytocannabinoid, olefinic compound.
The molecule <smiles>[H]C(=Cc1ccccc1)C(O)=O</smiles> is A monocarboxylic acid that consists of acrylic acid bearing a phenyl substituent at the 3-position. It is found in Cinnamomum cassia. It has the role of plant metabolite. It is a conjugate acid of cinnamate. It is also related to or classified as cinnamic acids, styrenes.
The molecule <smiles>[O-]P(=O)(OC[C@]1([C@H]([C@@H](CC(O1)C(=O)[O-])O)O)O)[O-]</smiles> is A carbohydrate acid derivative anion arising from deprotonation of the carboxy and phosphate OH groups of (2xi)-3-deoxy-7-O-phospho-beta-D-threo-hept-6-ulopyranosonic acid; 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 organophosphate oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>S(=O)(=O)(O)NP(=O)(N1C(=O)[C@H](N)CCC1)N</smiles> is 3-epi-Sulphostin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H](CCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of ascr#21-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O</smiles> is a coumarin-derived antibiotic obtained from Streptomyces niveus. It has a role as an antibacterial agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antimicrobial agent, an Escherichia coli metabolite and a hepatoprotective agent. It is a hexoside, a monocarboxylic acid amide, a monosaccharide derivative, a hydroxycoumarin, an ether, a carbamate ester and a member of phenols. It is a conjugate acid of a novobiocin(1-).
The molecule <smiles>[O-]C(=O)c1ccccc1C=O</smiles> is A benzoate anion arising from deprotonation of the carboxy group of 2-formylbenzoic acid; major species at pH 7.3. It has the role of mouse metabolite. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as benzoates, aldehydic acid anion.
The molecule <smiles>C\C=C(/C)CCCCCCC\C=C/C=C/C=C\C[C@@H](O)CC([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of soppiline A, arising from the 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 long-chain fatty acid anion . It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C[C@H](CCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ascr#21. Its functional parent is ascr#21. It is a conjugate acid of ascr#21-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>Cl[Mn]Cl</smiles> is an inorganic chloride in which manganese(II) is coordinated to two chloride ions. In its anhydrous state manganese(II) chloride is a polymeric solid, which adopts a layered cadmium chloride-like structure. It has a role as a nutraceutical. It is a manganese coordination entity and an inorganic chloride.
The molecule <smiles>C1=2N3C(C=C4N=C(C=C5N(C6=C(C7=NC(=C1)[C@H]([C@@H]7CCC(O)=O)C)[C@H](C(C6=C5C)=O)C(=O)OC)[Mg]3)C(=C4C(=O)[H])CC)=C(C2C)C=C</smiles> is chlorophyllide b. It is a conjugate acid of chlorophyllide b(1-). It is also related to or classified as chlorophyllide.
The molecule <smiles>Cc1cc2NC3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C</smiles> is riboflavin in which the double bond between positions 4a and 5 has been reduced to a single bond. It is also related to or classified as dihydroriboflavins.
The molecule <smiles>C(SNO)[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> is an hydroxysulfenamide glutathione peptide anion; major microspecies at pH 7.3. It is also related to or classified as glutathione derivative.
The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(\CC)=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(CCCCCCCCCCCCC)=O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A triacylglycerol 52:7 in which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, (9Z,12Z)-octadecadienoyl and (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl respectively. It has the role of human xenobiotic metabolite. It is also related to or classified as triacylglycerol 52:7 .
The molecule <smiles>C[C@H](CCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,12R)-12-hydroxytridec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (2E,12R)-12-hydroxytridec-2-enoic acid. It is a conjugate acid of ascr#21(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C</smiles> is a 5alpha-androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidino- and 16beta-N-methylpiperidinium substituents. It has a role as a nicotinic antagonist, a neuromuscular agent, a muscle relaxant and a drug allergen. It is an androstane, a quaternary ammonium ion and an acetate ester. It derives from a hydride of a 5alpha-androstane.
The molecule <smiles>O=[V](Cl)(Cl)Cl</smiles> is vanadium oxytrichloride. It has the role of NMR chemical shift reference compound. It has the role of catalyst. It has the role of oxidising agent. It is also related to or classified as vanadium coordination entity.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4</smiles> is 1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#21. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC(=C(C=C1O)C(=O)CC[NH3+])N</smiles> is an ammonium ion that is the conjugate base of 5-hydroxykynurenamine, arising from selective protonation of the primary alkylamino function; major species at pH 7.3. It is a conjugate acid of a 5-hydroxykynurenamine.
The molecule <smiles>O(CCCCCCC(C(C(O)=O)=C)C(O)=O)C(=O)C(O)=O</smiles> is 2-Methylidene-3-(6-oxalooxyhexyl)butanedioic acid. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> is N-[(4R,7S,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=C3)C)OC)C</smiles> is 1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(\CC)=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(CCCCCCCCCCC)=O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A triacylglycerol 50:7  in which the acyl groups at positions 1, 2 and 3 are specified as dodecanoyl, (9Z,12Z)-octadecadienoyl and (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl respectively. It has the role of human xenobiotic metabolite. It is also related to or classified as triacylglycerol 50:7 .
The molecule <smiles>C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)C=CC(=C1)[N+]([O-])=O</smiles> is an organochlorine compound that is dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions. It has the role of Mycoplasma genitalium metabolite. It has the role of geroprotector. It has the role of antimicrobial agent. It has the role of antibacterial drug. It has the role of protein synthesis inhibitor. It has the role of Escherichia coli metabolite. It is also related to or classified as diol .  It is also related to or classified as organochlorine compound . It is also related to or classified as carboxamide . It is also related to or classified as C-nitro compound.
The molecule <smiles>CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC=C4O)O)C</smiles> is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by hydroxy groups at positions 5 and 10, geminal methyl groups at position 2 and a 2-methylbut-3-en-2-yl group at position 12. It is isolated from the roots of Calophyllum blancoi and exhibits antiviral activity against coronavirus. It has a role as a metabolite and an antiviral agent. It is a polyphenol and a member of pyranoxanthones.
The molecule <smiles>O(C(CC1=CC(OC)=C(O)C=C1)C)C2=C(OC)C=C(C=C2)CC=C</smiles> is 2-Methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)propyl]phenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@H](CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#20-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1CC[C@]2(CCCNC2)[C@@H](C1)O</smiles> is a azaspiro compound that is 2-azaspiro[5.5]undecane carrying a hydroxy substituent at position 7 (the 6R,7R-diastereomer). A synthetic Nitraria alkaloid. It has a role as a hypoglycemic agent. It is an azaspiro compound and a secondary alcohol.
The molecule <smiles>OC(=O)CC(=O)c1ccccc1</smiles> is 3-oxo-3-phenylpropionic acid. It is a conjugate acid of 3-oxo-3-phenylpropionate. It is also related to or classified as 3-oxo monocarboxylic acid.
The molecule <smiles>O=C1N2[C@@](CCC2)(C(=O)N[C@@H]1CC(C)C)[H]</smiles> is Cyclo(D-Leu-L-Pro). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Cl[Ti](Cl)(Cl)Cl</smiles> is A titanium molecular entity that is titanium which carries 4 chlorine atoms. It has the role of NMR chemical shift reference compound. It is also related to or classified as titanium molecular entity.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C</smiles> is Kaempferol-3-O-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having seven prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as polyprenyl diphosphate.
The molecule <smiles>C[C@H](CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#20. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC=C(C=C1)[C@H](C(=O)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3</smiles> is a dipeptide resulting from the formal coupling of the carboxy group of N(2)-(diphenylacetyl)-D-arginine with the alpha-amino group of D-2-phenylglycinamide. It has a role as a neuropeptide FF receptor antagonist.
The molecule <smiles>Cc1nc2c(nc(=O)[n-]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C</smiles> is the anion formed from 6,7-dimethyl-8-(1-D-ribityl)lumazine by removal of a proton from the nitrogen at position 3 (i.e. between the oxo groups).  It is the major species at physiological pH. It has the role of cofactor. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as organic anion.
The molecule <smiles>O(CCC(O)=O)C1=CC=CC=C1</smiles> is 3-Phenoxypropionic acid. It is also related to or classified as carboxylic acid . It is also related to or classified as aromatic ether.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCC(CCCC(=O)O)OC(CCCCCCC/C=C\CCCCCCCC)=O)CCCCCCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-octadecenoic acid with the hydroxy group of 5-hydroxyoctadecanoic acid. Its functional parent is 5-hydroxyoctadecanoic acid. Its functional parent is oleic acid. It is a conjugate acid of 5-[(9Z)-octadecenoyloxy]octadecanoate.  It is also related to or classified as fatty acid ester . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C[C@H](CCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (11R)-11-hydroxylauric acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (11R)-11-hydroxylauric acid. It is a conjugate acid of ascr#20(1-). It is also related to or classified as monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>CC(C)[C@@H]1[C@]23[C@H](O2)[C@@H]4[C@H]5[C@]([C@H]([C@@H]6[C@H]([C@@]5(C3=CC(=O)O1)C)O6)O)(C(=O)O4)C</smiles> is a diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1). It has a role as a metabolite and an AP-1 antagonist. It is a diterpene lactone, a gamma-lactone, an epoxide, a delta-lactone and an organic heterohexacyclic compound.
The molecule <smiles>O=C1NC(=CC=C1)C(O)=O</smiles> is 6-Hydroxypicolinic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 4-fluoro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCC(CCCC(=O)[O-])OC(CCCCCCC/C=C\CCCCCCCC)=O)CCCCCCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of 5-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H](CCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#20. It is also related to or classified as organic molecular entity.
The molecule <smiles>COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC=CC=C2)O)O</smiles> is a beta-hydroxy ketone that is (5R)-5-hydroxyheptan-3-one substituted by a phenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl moiety at position 7. Isolated from Alpinia officinarum, it exhibits antiviral activity against influenza virus. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a beta-hydroxy ketone and a member of guaiacols.
The molecule <smiles>C1CC2OC2C=C1</smiles> is an epoxide that is cyclohexene substituted at positions 3 and 4 by an epoxy group. It has the role of mutagen. It has the role of rat metabolite. Its functional parent is cyclohexene.  It is also related to or classified as epoxide . It is also related to or classified as organic heterobicyclic compound, olefinic compound.
The molecule <smiles>CCCCCCCCC\C=C/C</smiles> is A 2-dodecene that is dodecane which has been dehydrogenated to introduce a cis double bond between positions 2 and 3. It has the role of fungal metabolite. It is also related to or classified as 2-dodecene .
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> is an organic cation that is the conjugate acid of pikromycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of narbomycin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(5S,6S,9S)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.