mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4C(C)(C)C(=O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A  tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanost-5-ene substituted by an oxo group at position 3 and a beta-hydroxy group at position 1. It has the role of plant metabolite. It is also related to or classified as secondary alcohol .  It is also related to or classified as 3-oxo-Delta(5)-steroid . It is also related to or classified as cyclic terpene ketone, tirucallane triterpenoid.
The molecule <smiles>CCCCCCCC(=O)[C@@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C(C)C)C(N)=O</smiles> is majusculamide A. It has the role of metabolite. It is also related to or classified as amino acid amide.
The molecule <smiles>Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)Nc2c(=O)[nH]1</smiles> is A dicarboxylic acid anion arising from deprotonation of both carboxylic acid functions of 5,6,7,8-tetrahydrofolic acid; major structure at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as tetrahydrofolate.
The molecule <smiles>O=C1N2[C@@]3([C@@]4([C@]5([N+](CC4)(C\C(\[C@](C5)(C3=CC1)[H])=C\CO)[O-])[H])C=6C2=CC(=C(C6)OC)OC)[H]</smiles> is A monoterpenoid indole alkaloid with formula C23H26N2O5, originally isolated from the seeds of Strychnos nux-vomica. It has the role of plant metabolite. It is also related to or classified as tertiary amine oxide . It is also related to or classified as primary alcohol .    It is also related to or classified as delta-lactam . It is also related to or classified as aromatic ether, organic heterohexacyclic compound, monoterpenoid indole alkaloid, olefinic compound.
The molecule <smiles>CC1(C(NC(=O)C1=O)CC2=CC=C(C=C2)O)C</smiles> is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,3-dione which is substituted by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a biologically active redox cofactor used by Mycobacterium smegmatis carveol dehydrogenase in the oxidation of carveol. It has a role as a cofactor. It is a member of phenols and a member of pyrrolidin-2-ones.
The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C</smiles> is a pyrazolone derivative that is antipyrine substituted at C-4 by an isopropyl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and a peripheral nervous system drug. It derives from an antipyrine.
The molecule <smiles>[Kr+]</smiles> is krypton(.1+). It is also related to or classified as inorganic radical cation, monoatomic krypton.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-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>Cc1nc(sc1NC(=O)Nc1ccc(Cl)cc1)-c1cccs1</smiles> is an member of the class of phenylureas that is urea having 4-chlorophenyl and 4-methyl-2-(thiophen-2-yl)-1,3-thiazol-5-yl groups attached at positions 1 and 3 respectively. It is also related to or classified as phenylureas, thiophenes, 1,3-thiazoles, monochlorobenzenes.
The molecule <smiles>CC[C@H]1N(C2CCCC2)C2=NC(NC3=C(OC)C=C(C=C3)C(=O)NC3CCN(C)CC3)=NC=C2N(C)C1=O</smiles> is A member of the class of tetrahydropterins that is 7,8-dihydropteridin-6(5H)-one substituted by {2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino, methyl, ethyl, and cyclopentyl groups at positions 2, 5, 7R, and 8, respectively. It is a polo-like kinase 1 (PLK1) inhibitor with antineoplastic activity. It has the role of EC 2.7.11.21 (polo kinase) inhibitor. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as secondary carboxamide . It is also related to or classified as benzamides, cyclopentanes, monomethoxybenzene, piperidines, tetrahydropterin, substituted aniline, secondary amino compound, tertiary amino compound.
The molecule <smiles>C1CCN(C1)C2=NC(=NC3=CC=CC=C32)C4=CC=NC=C4</smiles> is A member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and pyrrolidin-1-yl groups, respectively. It is also related to or classified as pyridines, pyrrolidines, quinazolines.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(5S,6S,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]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)COS(=O)(=O)O)O)O)NC(=O)C)O)O</smiles> is an amino trisaccharide comprised of an 6-sulfated N-acetylglucosamine residue linked beta(1->3) to a galactose residue, which is itself linked beta(1->4) to an N-acetylglucosamine residue. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.
The molecule <smiles>CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O</smiles> is a monocarboxylic acid that is lactic acid in which the hydroxyl hydrogen is replaced by a 4-chloro-2-methylphenyl group. It is an aromatic ether, a monocarboxylic acid and a member of monochlorobenzenes. It derives from a rac-lactic acid.
The molecule <smiles>CO[C@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C=C(C)C</smiles> is A  tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by a beta-hydroxy group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite. It is also related to or classified as ether . It is also related to or classified as secondary alcohol . It is also related to or classified as tirucallane triterpenoid.
The molecule <smiles>CCCCCCC[C@@H](C\C=C\CCC(=O)N(C)C\C(C\C(OC)=C/C(=O)N1CC(O)CC1=O)=C\Cl)OC</smiles> is malyngamide B. It has the role of metabolite. It is also related to or classified as N-acylpyrrolidine.
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO</smiles> is 4-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a 1,2-dioleoylglycerol. It is an enantiomer of a 2,3-dioleoyl-sn-glycerol.
The molecule <smiles>COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC</smiles> is an organic heteropentacyclic compound, an alkaloid antibiotic, a botanical anti-fungal agent and a berberine alkaloid. It has a role as an antilipemic drug, a hypoglycemic agent, an antioxidant, a potassium channel blocker, an antineoplastic agent, an EC 1.1.1.21 (aldehyde reductase) inhibitor, an EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor, an EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor, an EC 1.21.3.3 (reticuline oxidase) inhibitor, an EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor, an EC 3.1.1.4 (phospholipase A2) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 2.7.11.10 (IkappaB kinase) inhibitor, an EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor and a metabolite.
The molecule <smiles>CN1C2=C(C(=O)N(C1=O)CC(=O)OC)N(C(=N2)Br)CC3=CC=CC=C3Cl</smiles> is 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-purinyl]acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>C[C@](CO)([C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)O</smiles> is dianion of 4-CDP-2-C-methyl-D-erythritol arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a 4-CDP-2-C-methyl-D-erythritol.
The molecule <smiles>C=1(C(=C(N=CC1SC)C2=CC=CS2)C(F)(F)F)C#N</smiles> is A nitrile that pyridine which is substituted by 2-thienyl, trifluoromethyl, cyano and methylthio groups at positions 2, 3, 4 and 5 respectively. It is also related to or classified as nitrile .    It is also related to or classified as organofluorine compound . It is also related to or classified as pyridines, thiophenes, aryl sulfide.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-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>CC1CCCN(C1)CCCNC(=O)C2=CC3=C(S2)C4=CC=CC=C4N=C3Cl</smiles> is 4-chloro-N-[3-(3-methyl-1-piperidinyl)propyl]-2-thieno[3,2-c]quinolinecarboxamide. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1NC2=C(C=C(C(=C2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1</smiles> is a benzothiadiazine consisting of a 3,4-dihydro-HH-1,2,4-benzothiadiazine bicyclic system dioxygenated on sulfur and carrying trifluoromethyl and aminosulfonyl groups at positions 6 and 7 respectively. A diuretic with actions and uses similar to those of hydrochlorothiazide. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a thiazide.
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCCCC(=O)O)OO</smiles> is a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid in which the chiral centre at position 14 has S-configuration. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosapentaenoate.
The molecule <smiles>CCCCCCC[C@@H](C\C=C\CCC(=O)N(C)C\C(C\C(OC)=C/C(=O)N1CC(OC)=CC1=O)=C\Cl)OC</smiles> is malyngamide A. It has the role of metabolite. It is also related to or classified as dicarboximide .
The molecule <smiles>[H][C@@]12[C@@H](O)CC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C</smiles> is an androstanoid that is androst-4-ene-3,17-dione substituted by an alpha-hydroxy group at position 15. It has the role of fungal metabolite. It has the role of human metabolite. Its functional parent is androst-4-ene-3,17-dione. It is also related to or classified as 17-oxo steroid . It is also related to or classified as 3-oxo-Delta(4) steroid .  It is also related to or classified as 15alpha-hydroxy steroid . It is also related to or classified as androstanoid.
The molecule <smiles>CCC1=C(C(=O)C(N)=O)C2=C(OCC([O-])=O)C=CC=C2N1CC1=CC=CC=C1</smiles> is A dicarboxylic acid monoamide(1-) that is the conjugate base of varespladib resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dicarboxylic acid monoamide(1-) .
The molecule <smiles>CC(=CCC1=C2C(=C(C=C1OC)OC)[C@@H](C[C@H](O2)C3=CC=CC=C3)O)C</smiles> is a hydroxyflavan that is (2S)-flavan substituted by hydroxy group at position 4, methoxy groups at positions 5 and 7 and a prenyl group at position 8 respectively. It has a role as a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It derives from a hydride of a (2S)-flavan.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)[O-])O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent, an antineoplastic agent, an apoptosis inducer and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a conjugate base of an aclacinomycin A(1+). It is a tautomer of an aclacinomycin A.
The molecule <smiles>C(#N)SO</smiles> is a sulfur oxoacid that is sulfenic acid in which the hydrogen attached to the sulfur has been replaced by a cyano group. It has a role as an oxidising agent, an antiviral agent, an antibacterial agent, an antifungal agent, a rat metabolite and a human metabolite. It is a one-carbon compound and a sulfur oxoacid.
The molecule <smiles>CO[C@@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C)C=C(C)C</smiles> is A tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,9(11),24-triene substituted by an oxo group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite. It is also related to or classified as ether . It is also related to or classified as cyclic terpene ketone, tirucallane triterpenoid.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O</smiles> is an organosulfate oxoanion resulting from the removal of a proton from the sulfate group of N-acetyl-beta-D-galactosamine 6-sulfate. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>C[C@H](C[C@@H](C(=O)O)N)C=O</smiles> is a L-leucine derivative that is L-leucine substituted by an oxo group at position 5. It is a non-proteinogenic L-alpha-amino acid and a L-leucine derivative.
The molecule <smiles>CC(=O)C1=CN(C=C(C1c1ccccc1)C(C)=O)c1ccccc1</smiles> is A 1,4-dihydropyridine substituted with acetyl groups at C-3 and C-5 and with phenyl groups at N-1 and C-4. It is also related to or classified as diketone . It is also related to or classified as dihydropyridine .
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N=CN(C2=N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])[O-])O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of all four phosphate OH groups of 1-(5-phospho-beta-D-ribosyl)-5'-AMP; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(5-phospho-beta-D-ribosyl)-5'-AMP.
The molecule <smiles>C1=CC=C(C=C1)C[C@H](C(=O)O)NC(=O)C2=CC=CC=C2</smiles> is a D-phenylalanine derivative that is D-phenylalanine in which one of the hydrogens of the amino group has been replaced by a benzoyl group. It has a role as an insulin secretagogue and a hypoglycemic agent. It is a D-phenylalanine derivative and a 2-(benzoylamino)-3-phenylpropanoic acid. It is an enantiomer of a N-benzoyl-L-phenylalanine.
The molecule <smiles>C1CCN2[C@H](C1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CCCCCC(=O)[C@@H]5CO5</smiles> is a homodetic cyclic tetrapeptide constructed from L-phenylalanyl (x2), D-pipecolinyl and L-2-amino-8-oxo-9,10-epoxydecanoyl residues. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and a fungal metabolite. It is a homodetic cyclic peptide, an epoxide and a ketone.
The molecule <smiles>CC(C)[C@@H]1NC(=O)C(C)(C)[C@H](CCCC#C)OC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O</smiles> is cocosamide B. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>OC(=O)CNC(=O)[H]</smiles> is an N-acylglycine resulting from the formal condensation of the amino group of glycine with formic acid. It is also related to or classified as N-acylglycine . It is also related to or classified as N-formyl amino acid.
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO</smiles> is the L-enantiomer of iditol. It has the role of fungal metabolite. It has the role of human metabolite. It is also related to or classified as iditol .
The molecule <smiles>CO[C@@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C=C(C)C</smiles> is A tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by an oxo group at position 3 and a methoxy group at position 23 (the 23S stereoisomer). It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite. It is also related to or classified as ether . It is also related to or classified as cyclic terpene ketone, tirucallane triterpenoid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)OS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)O</smiles> is a carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy and sulfate groups of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose arising from deprotonation of carboxylic acid and sulfate functions. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organosulfate oxoanion. It is a conjugate base of a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose.
The molecule <smiles>C(=O)(C(=O)O)O</smiles> is an alpha,omega-dicarboxylic acid that is ethane substituted by carboxyl groups at positions 1 and 2. It has a role as a human metabolite, a plant metabolite and an algal metabolite. It is a conjugate acid of an oxalate(1-) and an oxalate.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@H]([C@H](CN(C2=O)C)OC)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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)S(=O)(=O)[O-]</smiles> is the simplest of the class of benzenesulfonates, in which the benzene nucleus carries no other substituents. It is a conjugate base of a benzenesulfonic acid.
The molecule <smiles>Br.COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1</smiles> is A hydrobromide obtained by reaction of NAN 190 with one equivalent of hydrobromic acid. It has the role of serotonergic antagonist. It is also related to or classified as hydrobromide .
The molecule <smiles>CC(C)NC(=O)N1[C@@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3CCCCC3)CO</smiles> is (2S,3S,4S)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CN1C[C@H]2[C@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24</smiles> is a 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have S configuration. It is a conjugate base of a (S,S)-asenapine(1+). It is an enantiomer of a (R,R)-asenapine.
The molecule <smiles>CC(C)(C)OC(=O)N/C(=C/C1=CC2=C(C=C1)N=C(C=C2)OC3=CC=CC=C3)/C(=O)OC</smiles> is a member of quinolines, a carbamate ester, a methyl ester and an aromatic ether. It derives from a tert-butanol and a 2-aminoacrylic acid.
The molecule <smiles>CC(C)[C@@H]1NC(=O)C(C)(C)[C@H](CCCC=C)OC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O</smiles> is cocosamide A. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>CO[C@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C=C(C)C</smiles> is A tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted  by an oxo group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite. It is also related to or classified as ether . It is also related to or classified as cyclic terpene ketone, tirucallane triterpenoid.
The molecule <smiles>C1=CC(=CC=C1CC2=C(C=C3C(=C2O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a flavonol 7-O-beta-D-glucoside that is kaempferol substituted by a p-hydroxybenzyl group at position 6 and a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is isolated from the root barks of Cudrania tricuspidata and exhibits radical scavenging effects against 1, 1-diphenyl-2-picrylhydrazyl (DPPH) and anti-lipid peroxidation efficacy on human low-density lipoprotein by TBARS assay. It has a role as a metabolite and a radical scavenger. It is a monosaccharide derivative and a flavonol 7-O-beta-D-glucoside. It derives from a kaempferol.
The molecule <smiles>CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O</smiles> is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxyanthraquinone, a disaccharide derivative and an acetate ester. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone.
The molecule <smiles>C=1(N=C(N=C(N1)NCCC(=O)[H])SC)NC(C)(C)C</smiles> is 3-(4-tert-butylamino-6-methylthiol-s-triazin-2-ylamino)propionaldehyde. It has the role of metabolite. It has the role of antifouling biocide. It is also related to or classified as aldehyde . It is also related to or classified as diamine .
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)NC(=O)C)O)NC(=O)C</smiles> is an amino sugar that consists of 6-deoxy-alpha-D-mannose having the hydroxy groups at positions 2 and 4 replaced by acetamido groups. It is an amino sugar and a trideoxyhexose derivative.
The molecule <smiles>CCN1CCC[C@@H]1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O</smiles> is an optically active form of sulpiride having (R)-configuration. The active enantiomer of the racemic drug sulpiride. It is also related to or classified as sulpiride .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. 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)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positioms 5, 6 and 3' and methoxy groups at positions 3, 7 and 4' respectively. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a flavone.
The molecule <smiles>CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c1ccccc1</smiles> is A propanoate ester that is propyl propanoate substituted by a benzyl and phenyl group at position 1, a methyl group at position 2 and a dimethylamino group at position 3. It is also related to or classified as tertiary amine . It is also related to or classified as propanoate ester .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)C)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a linear tetrasaccharide derivative consisting of an alpha-D-glucosyl residue, two alpha-L-rhamnosyl residues and a 2-O-acetyl-alpha-L-rhamnose at the reducing end.
The molecule <smiles>C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COCCCCCCC1CCC2C(C1)C3C2C4C3CC4)OCCCCCCCCC5CCC6C(C5)C7C6C8C7CC8</smiles> is a 1,2-dialkyl-sn-glycero-3-phosphocholine in which the 1- and 2- alkyl groups are specified as [3]-ladderanehexanyl and [3]-ladderaneoctanyl respectively. It has a role as a human xenobiotic metabolite.