mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCC[C@@H](C\C=C\CCC(=O)N(C)C\C(CC(=O)CC(=O)NC[C@H](O)CC(=O)OC)=C/Cl)OC</smiles> is Malyngamide 3. It has the role of metabolite. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[U+4]</smiles> is uranium(4+). It is also related to or classified as monoatomic tetracation . It is also related to or classified as uranium cation.
The molecule <smiles>[C@]([C@@](/C=C/CC/C=C\CCCCCCCCC)(O)[H])(NC(=O)[C@@H](CCCCCCCCCCCCCCCC)O)([H])CO</smiles> is A N-acyl-(4E,8Z)-sphingadienine in which the N-acyl group is specified as 2-hydroxyoctadecanoyl. Its functional parent is 2-hydroxyoctadecanoic acid. It is also related to or classified as N-stearoyl-sphingoid base . It is also related to or classified as N-acylsphingoid .
The molecule <smiles>O1[C@@H]([C@H](C2=C1C(OC)=CC(=C2)C(=O)[H])C)C3=CC(OC)=C(OC)C=C3</smiles> is A neolignan that is 2,3-dihydro-1-benzofuran carrying 3,4-dimethoxyphenyl, methyl, formyl and methoxy substituents at positions 2, 3, 5 and 7 respectively. It has the role of plant metabolite.  It is also related to or classified as arenecarbaldehyde . It is also related to or classified as neolignan, ring assembly, 1-benzofurans, dimethoxybenzene.
The molecule <smiles>CCCCCCCCCC(=O)OCC(C)CC</smiles> is a decanoate ester obtained by the formal condensation of the carboxy group of decanoic acid (capric acid) with the alcoholic hydroxy group of 2-methylbutan-1-ol. It has a role as a metabolite. It derives from a 2-methylbutan-1-ol.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)/C=C/C2=CC=C(C=C2)Cl)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(4-chlorophenyl)prop-2-enoyl]-group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide, a lipopeptide and a member of monochlorobenzenes.
The molecule <smiles>CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C=CC(=O)[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-2,7-dien-1-one substituted by an oxo group at position 1.  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 enone . It is also related to or classified as cyclic terpene ketone, tirucallane triterpenoid.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glucosylglucose consisting of beta-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is alpha-D-glucose. Its functional parent is beta-L-fucose. It is also related to or classified as glycosylglucose.
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(O)=O</smiles> is A polypeptide of 23 residues, with the sequence Thr-Tyr-Ala-Asp-Phe-Leu-Arg-Ala-Tyr-Gln-Ser-Trp-Asn-Thr-Phe-Val-Asn-Pro-Asp-Arg-Pro-Asn-Leu. A peptide pheromone released by Schizosaccharomyces pombe cells of the cellular mating type Plus. It is also related to or classified as polypeptide .  It is also related to or classified as biomacromolecule . It is also related to or classified as peptide hormone.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1C(=C(C(=O)O1)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a fatty acid ester obtained by the formal condensation of the hydroxy groups at positions 5 and 6 of L-ascorbic acid with two molecules of palmitic acid. It has a role as a plant metabolite. It is an ascorbic acid derivative and a fatty acid ester. It derives from a L-ascorbic acid and a hexadecanoic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@H]5[C@H]([C@H](OC([C@@H]5O)O)CO)O)CO)O)O</smiles> is a branched amino pentasaccharide consisting of beta-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-D-galactose in which the galactosyl residue at the non-reducing end has alpha-sialyl and N-acetyl-beta-D-glucosaminyl residues attached via glycosidic linkages at positions 3 and 4 respectively. Corresponds to the Sda + pentasaccharide from Tamm-Horsfall glycoprotein. It is an amino pentasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
The molecule <smiles>CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A  tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-1,7-diene substituted by an oxo group at position 3. 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 cyclic terpene ketone, tirucallane triterpenoid.
The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)OC(=O)C=C3[C@]12C</smiles> is A limonoid found in Azadirachta indica. It has the role of plant metabolite.  It is also related to or classified as gamma-lactone .   It is also related to or classified as acetate ester . It is also related to or classified as enone . It is also related to or classified as cyclic terpene ketone, organic heterotetracyclic compound, limonoid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)COP(O)(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2OCCN)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> is A synthetic phosphate-linked oligosaccharide analogue that is the 2-aminoethyl glycoside of a pseudotetrasaccharide corresponding to a repeating unit of the Streptococcus pneumoniae type 6A capsular polysaccharide. It is also related to or classified as phosphate-linked oligosaccharide analogue.
The molecule <smiles>CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3</smiles> is an aporphine alkaloid that has been isolated from Corydalis and exhibits inhibitory activity against enzymes such as tyrosine 3-monooxygenase and diamine oxidase. It has a role as a plant metabolite, an EC 1.4.3.22 (diamine oxidase) inhibitor and an EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor. It is a member of phenols, an oxacycle, an aromatic ether and an aporphine alkaloid. It derives from an aporphine. It is a conjugate base of a bulbocapnine(1+).
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]2C(=O)O)O)O)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-beta-D-glucopyranose and beta-D-glucopyranuronic acid residues joined in sequence by a (1->4)-glycosidic bond. It is an amino disaccharide, a member of acetamides and a monocarboxylic acid. It derives from a beta-D-glucuronic acid and a N-acetyl-beta-D-glucosamine.
The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N</smiles> is a dipeptide composed of L-asparagine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-histidine.
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> is an optically active form of idonate having L-configuration; major species at pH 7.3. It has the role of Escherichia coli metabolite. It is also related to or classified as idonate.
The molecule <smiles>CC(C)OC(=O)C1=C(N=CC=C1)SCC2=CC(=O)N3C=CC=CC3=N2</smiles> is 2-[(4-oxo-2-pyrido[1,2-a]pyrimidinyl)methylthio]-3-pyridinecarboxylic acid propan-2-yl ester. It is also related to or classified as isopropyl ester . It is also related to or classified as pyridopyrimidine .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is 2-methoxy-N-[(4R,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)[C@H](CSC\C=C(/C)CC\C=C(/C)CCC=C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(C)C</smiles> is A nine-membered oligopeptide that consists of tyrosyl, threonyl, prolyl, lysyl, valyl, prolyl, tyrosyl, methionyl and methyl S-farnesylcysteinate residues joined in sequence. A peptide pheromone released by Schizosaccharomyces pombe cells of the cellular mating type Minus. It is also related to or classified as methyl ester . It is also related to or classified as oligopeptide . It is also related to or classified as peptide pheromone.
The molecule <smiles>CC1(C)C(C=C(Cl)c2ccc(Cl)cc2)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1</smiles> is flumethrin. It has the role of pyrethroid ester insecticide. It has the role of pyrethroid ester acaricide. It is also related to or classified as organochlorine acaricide, organofluorine acaricide, monochlorobenzenes.
The molecule <smiles>CC/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O</smiles> is a polyunsaturated hydroxy-fatty acid anion that is the conjugate base of 14-HDoHE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxydocosahexaenoate. It is a conjugate base of a 14-HDoHE.
The molecule <smiles>C/C/1=C/C(=[OH+])N(CCC[C@@H](C(=O)OCC/C(=C\\C(=[OH+])N(CCC[C@@H](C(=O)OCC/C(=C\\C(=[OH+])N(CCC[C@@H](C(=O)OCC1)NC(=O)C)O)/C)NC(=O)C)O)/C)NC(=O)C)O.[Fe]</smiles> is an hydroxamate siderophore produced by several fungal species. It is an iron coordination entity and an organonitrogen compound.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 11-hydroxyundecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an 11-hydroxyundecanoic acid. It is a conjugate acid of an oscr#18(1-).
The molecule <smiles>C[C@@H](C\C=C\C(C)=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</smiles> is A  tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23,25-triene substituted by an oxo group at position 3. 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 cyclic terpene ketone, tirucallane triterpenoid.
The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)OC(=O)C=C3[C@]12C</smiles> is alpha-nimolactone. It has the role of plant metabolite.  It is also related to or classified as gamma-lactone .   It is also related to or classified as acetate ester . It is also related to or classified as enone . It is also related to or classified as cyclic terpene ketone, organic heterotetracyclic compound, limonoid.
The molecule <smiles>N[C@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O</smiles> is A 3-nitrotyrosine comprising D-tyrosine having a nitro group at the 3-position on the phenyl ring. It is also related to or classified as D-alpha-amino acid .  It is also related to or classified as 3-nitrotyrosine . It is also related to or classified as D-tyrosine derivative.
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=CC6)[H]</smiles> is A monoterpenoid indole alkaloid with formula C21H22N2O3, 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 organic heterohexacyclic compound, monoterpenoid indole alkaloid, olefinic compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O</smiles> is an amino tetrasaccharide consisting of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and beta-D-glucose residues in a linear (1->3), (1->4), (1->4) sequence. It has a role as an epitope. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-D-Glcp.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a group of trihydroxy-5beta-cholanic acids that are the 6,7-diastereoisomers of 3alpha,6,7-trihydroxy-5beta-cholan-24-oic acid. It is a 3alpha-hydroxy steroid, a bile acid, a 6-hydroxy steroid, a 7-hydroxy steroid, a trihydroxy-5beta-cholanic acid and a C24-steroid.
The molecule <smiles>CCCC(CCC)C([O-])=O</smiles> is A branched-chain saturated fatty acid anion that is the conjugate base of valproic acid. It has the role of antimanic drug. Its functional parent is valerate. It is also related to or classified as branched-chain saturated fatty acid anion.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO</smiles> is A glucotetrose consisting of alpha-D-glucopyranosyl, beta-D-glucopyranosyl, alpha-D-glucopyranosyl and D-glucopyranoseresidues joined in sequence by three (1->4) glycosidic linkages. Its functional parent is beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp. It is also related to or classified as glucotetraose.
The molecule <smiles>COc1c2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2ccc1O</smiles> is A hydroxyaurone that is aurone substituted by hydroxy groups at positions 6, 3' and 4' and a methoxy group at position 7. It has the role of plant metabolite. Its functional parent is aurone. It is also related to or classified as catechols . It is also related to or classified as methoxyaurone, hydroxyaurone.
The molecule <smiles>O1[C@H](O[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A disaccharide that is D-mannitol in which the hydroxy group at position 2 has been converted into its alpha-D-galactopyranoside. Its functional parent is D-mannitol. It is also related to or classified as alpha-D-galactoside .
The molecule <smiles>CC(C)(C)C1CC/C(=N\OC(=O)C2=CC=C(C=C2)F)/CC1</smiles> is 4-fluorobenzoic acid [(4-tert-butylcyclohexylidene)amino] ester. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)[O-])O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O</smiles> is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as (R)-2-hydroxystearoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxystearoyl]sphingosine.
The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)O)C)O[C@]18CC[C@H](CO8)CO</smiles> is a spirostanyl glycoside that is (3beta,5alpha,6alpha,25S)-spirostan-3,6,27-triol attached to a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue via a glycosidic linkage. Isolated from Yucca smalliana, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a spirostanyl glycoside, a disaccharide derivative, a 6alpha-hydroxy steroid, a 27-hydroxy steroid, an oxaspiro compound and an organic heterohexacyclic compound. It derives from a hydride of a (25S)-5alpha-spirostan.
The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3CC(=O)C(C)=C23)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3OC(C)=O)OC(=O)C(\C)=C\C</smiles> is A limonoid that is  salannin in which the furanyl group at position 17 is replaced by an oxo group. Isolated from Azadirachta indica, it exhibits anti-inflammatory activity. It has the role of anti-inflammatory agent. Its functional parent is salannin. Its functional parent is tiglic acid. It is also related to or classified as methyl ester .    It is also related to or classified as acetate ester . It is also related to or classified as enone . It is also related to or classified as cyclic terpene ketone, organic heteropentacyclic compound, limonoid.
The molecule <smiles>OC[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A L-mannopyranose with an alpha-configuration at the anomeric position. It is also related to or classified as L-mannopyranose .
The molecule <smiles>C=C</smiles> is ethene. It has the role of plant hormone. It has the role of refrigerant.  It is also related to or classified as alkene . It is also related to or classified as gas molecular entity.
The molecule <smiles>COC(C)(C)\C=C\C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-23-ene substituted by beta-hydroxy group at position 3 and a methoxy group at position 25. 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>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C</smiles> is a penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a mezlocillin(1-).
The molecule <smiles>CC1=C(SC=C1)C(=O)NC(C)(C)C(=O)C2=C(C=C(C=C2)OC(C)C)C</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 3-methylthiophene-2-carboxylic acid with the amino group of 2-amino-1-(4-isopropoxy-2-methylphenyl)-2-methylpropan-1-one. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an aromatic ether, an aromatic amide, a member of thiophenes, an aromatic ketone and an amide fungicide.
The molecule <smiles>CCC1=C(C(=O)C(N)=O)C2=C(OCC(O)=O)C=CC=C2N1CC1=CC=CC=C1</smiles> is A member of the class of indoles that is 1H-indole substituted by benzyl, ethyl, oxamoyl, and carboxymethoxy groups at positions 1, 2, 3, and 4, respectively. It is an oral secretory phospholipase A2 inhibitor and exhibits anti-inflammatory effects. It has the role of anti-inflammatory drug. It has the role of antidote. It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor. It is a conjugate acid of varespladib(1-). It is also related to or classified as primary carboxamide . It is also related to or classified as benzenes, indoles, monocarboxylic acid, aromatic ether, dicarboxylic acid monoamide.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C</smiles> is N-[(5R,6S,9R)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCN1CCC[C@H]1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O</smiles> is an optically active form of sulpiride having (S)-configuration. The active enantiomer of the racemic drug sulpiride. Selective D2-like dopamine antagonist (Ki values are ~ 0.015. ~ 0.013, 1, ~ 45 and ~ 77 muM at D2, D3, D4, D1 and D5 receptors respectively). It has the role of antidepressant. It has the role of antipsychotic agent. It has the role of dopaminergic antagonist. It has the role of antiemetic. It is also related to or classified as sulpiride .
The molecule <smiles>[Ar+]</smiles> is argon(.1+). It is also related to or classified as inorganic radical cation, monoatomic argon.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C</smiles> is N-[(4R,7S,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. 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)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and linoleoyl respectively. It derives from an oleic acid and a linoleic acid. It is a conjugate acid of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine(1-).
The molecule <smiles>C(CC[N+](CCCN)(CCCN)CCCN)CN</smiles> is a quaternary ammonium ion that is spermidine carrying two 3-aminopropyl substituents at the N-4 position. It has a role as a bacterial metabolite. It derives from a spermidine. It is a conjugate acid of a N(4)-bis(aminopropyl)spermidine(5+).
The molecule <smiles>COC(C)(C)\C=C\C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-23-ene substituted by an oxo group at position 3 and a methoxy group at position 25. 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 3-oxo-5alpha-steroid . 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>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3O)OC(=O)C(\C)=C\C</smiles> is A limonoid that is salannin in which the acetyloxy group at position 6 is replaced by a hydroxy group. It has been isolated from Azadirachta indica. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is salannin. Its functional parent is tiglic acid.  It is also related to or classified as methyl ester . It is also related to or classified as furans, organic heteropentacyclic compound, limonoid.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C/C(/[C@](C5)(C3=CC1)[H])=C/CO)[H])C=6C2=CC(=C(C6)OC)OC)[H]</smiles> is A monoterpenoid indole alkaloid with formula C23H26N2O4, originally isolated from the seeds of Strychnos nux-vomica. 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 delta-lactam . It is also related to or classified as aromatic ether, tertiary amino compound, organic heterohexacyclic compound, monoterpenoid indole alkaloid, olefinic compound.
The molecule <smiles>CC12CC=CCC1C(=O)OC2=O</smiles> is a cyclic dicarboxylic anhydride that is the cyclic anhydride of methyltetrahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.