mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(CCN)CCO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O)O)O)O</smiles> is an alpha-D-galactoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucuronosyl, beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is an alpha-D-galactoside and a tetrasaccharide derivative.
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(=O)CCCN(C)C</smiles> is N-[[(3R,9R,10R)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-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-9-yl]methyl]-4-(dimethylamino)-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[NH3+]CCC[NH2+]CCC[NH2+]CCC[NH3+]</smiles> is tetracation of 3,3,3-tetramine. It is a conjugate acid of 3,3,3-tetramine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CC(C)C1=C(C=C2C(=C1)[C@@H]3C[C@@H]4[C@]25CCC[C@@]4(CO[C@@H]5O3)C)O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a bridged compound and a cyclic ether.
The molecule <smiles>CCC1=C(C(=C(C(=C1C=O)O)C)O)C</smiles> is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3, 5, and 6 have been replaced by methyl, methyl, and ethyl groups, respectively. It is a dihydroxybenzaldehyde and a polyketide.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCC4</smiles> is (6S,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCC(=O)CC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of bkos#9, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid ascaroside anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a bkos#9.
The molecule <smiles>C[C@@H]1CCN2C=C(COC[C@@H](NC1=O)C3=CC=CC=C3)N=N2</smiles> is (4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)[C@@H](N)CC[S@](=O)C</smiles> is the (R)-oxido diastereomer of L-methionine S-oxide. It has the role of Escherichia coli metabolite. It is also related to or classified as L-methionine S-oxide .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA(4-).
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]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]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-][O]</smiles> is a diatomic oxygen, an inorganic radical anion, an oxygen radical and a member of reactive oxygen species. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CN4CCOCC4</smiles> is (6S,7R,8R)-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid that is 5alpha-cholestane substituted by a beta-hydroxy group at position 3. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-sterol and a cholestanoid. It derives from a hydride of a 5alpha-cholestane.
The molecule <smiles>Cc1cccc2ccccc12</smiles> is A methylnaphthalene carrying a methyl substituent at position 1. It has the role of carcinogenic agent. It has the role of plant metabolite. It is also related to or classified as methylnaphthalene.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCCCN)CO)O)OC(=O)C)O)OC(=O)C</smiles> is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2,4-di-O-acetyl-6-deoxy-alpha-L-talosyl residue. It is a disaccharide derivative and a glycoside.
The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@]4(C2=CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)([C@@H](C[C@@H](C3(C)C)OC(=O)C6=CC=C(C=C6)O)O)C</smiles> is a pentacyclic triterpenoid that is the benzoate ester obtained by the condensation of the 3-hydroxy group of 1beta-hydroxymaprounic acid with p-hydroxybenzoic acid. Isolated from Maprounea africana, it exhibits inhibitory activity against HIV-1 reverse transcriptase. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a benzoate ester, a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a maprounic acid and a 4-hydroxybenzoic acid.
The molecule <smiles>CC(C)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a long-chain fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 12-methyltridecanoyl-CoA; major species at pH 7.3 It is a long-chain fatty acyl-CoA(4-) and a methyl-branched fatty acyl-CoA. It is a conjugate base of an isomyristoyl-CoA.
The molecule <smiles>CCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-4-(1-oxopropyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(O)SC)O</smiles> is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(methylthio)propanoic acid. It is a conjugate acid of a 3-hydroxy-3-(methylthio)propanoyl-CoA(4-).
The molecule <smiles>CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)[NH+](C)C)O)CC=O)C)\\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC</smiles> is an organic cation that is the conjugate acid of tylosin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tylosin.
The molecule <smiles>C1C(=O)OC(=N1)C2=CC=CC=C2</smiles> is a 1,3-oxazole having a phenyl substituent at the 2-position and an oxo group at the 5-position. Note that phenyloxazolone is commonly used as a synonym for 4-(ethoxymethylene)-2-phenyloxazol-5-one (PhOx).
The molecule <smiles>Cc1ncc(C[n+]2csc(CCOP([O-])(=O)OP([O-])([O-])=O)c2C)c(N)n1</smiles> is dianion of thiamine(1+) diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has the role of cofactor. It is also related to or classified as vitamin B1, organophosphate oxoanion.
The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])[O-]</smiles> is a citrate anion obtained by deprotonation of the three carboxy groups as well as the hydroxy group of citric acid. It is a conjugate base of a citrate(3-).
The molecule <smiles>Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is inosine carrying a methyl substituent at position 1 on the hypoxanthine ring. It has the role of metabolite. Its functional parent is inosine. It is also related to or classified as inosines.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC(=CC=C4)F</smiles> is (6S,7R,8R)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@]12CCC[C@]3([C@@H]1[C@@H]([C@H]([C@]4(C2=CC(=O)OC4)O)O)OC3=O)C</smiles> is a tetracyclic diterpenoid that is decahydro-4H,9H-[2]benzofuro[7,1-fg]isochromene-4,9-dionewhich is substituted by methyl groups at the 3a and 10b positions and by hydroxy groups at the 6 and 6a positions. A tetranorlabdane diterpenoid isolated from isolated from the solid fermentation products of Botryosphaeria sp. P483 that exhibits antifungal activity. It has a role as an antifungal agent and a fungal metabolite. It is an organic heterotetracyclic compound, a tetracyclic diterpenoid and a delta-lactone.
The molecule <smiles>CCC(COC(CCC)=O)C</smiles> is 2-methylbutyl butanoate. Its functional parent is 2-methylbutan-1-ol. It is also related to or classified as butyrate ester .
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2CO)C(=O)CC3=CN=CC=C3)CNC(=O)C</smiles> is LSM-41621. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)O)S(=O)(=O)O</smiles> is an aminonaphthalenesulfonic acid that is 3,3'-[[1,1'-biphenyl]-4,4'-diylbis(diazene-2,1-diyl)]di(naphthalene-1-sulfonic acid) in which the two hydrogens at the 4-positions on the naphthalene rings are placed by amino and hydroxy groups. The disodium salt is the histological dye 'Congo corinth'. It has a role as a fluorochrome and a histological dye. It is an aminonaphthalenesulfonic acid, a member of azobenzenes, a bis(azo) compound, a member of naphthols and a ring assembly. It is a conjugate acid of a Congo corinth(2-).
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide made up from one alpha-L-fucose residue, two beta-D-galactose residues, two N-acetyl-beta-D-glucosamine residues and one D-glucose residue (at the reducing end). It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>CC(=O)NCCS</smiles> is A member of the class of  acetamides that is the N-acetyl-deriavtive of cysteamine. It has the role of metabolite. Its functional parent is cysteamine. It is also related to or classified as acetamides.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O</smiles> is a polyprenyl glycosyl phosphate consisting of beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-).
The molecule <smiles>C(\CCO)=C\C/C=C\C/C=C\C\C=C/C=C/C(CCCC(=O)O)O</smiles> is an icosanoid that is (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid substituted at positions 5 and 20 by hydroxy groups. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of 5,20-diHEPE(1-). It is also related to or classified as homoallylic alcohol . It is also related to or classified as secondary allylic alcohol . It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as icosanoid . It is also related to or classified as polyunsaturated fatty acid.
The molecule <smiles>CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C</smiles> is an organic heteroheptacyclic compound, an epoxide, a gamma-lactam and a diterpenoid. It has a role as an antispermatogenic agent and a plant metabolite.
The molecule <smiles>CC(CC(CCC(O)=O)=O)=O</smiles> is A dioxo monocarboxylic acid that is heptanoic acid in which oxo groups replace the hydrogens at positions 4 and 6. It is an abnormal metabolite of the tyrosine metabolic pathway and a marker for type 1 tyrosinaemia. It has the role of human metabolite. It is also related to or classified as dioxo monocarboxylic acid, beta-diketone.
The molecule <smiles>C1=CN=CN=C1</smiles> is the parent compound of the pyrimidines; a diazine having the two nitrogens at the 1- and 3-positions. It has a role as a Daphnia magna metabolite. It is a member of pyrimidines and a diazine.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N</smiles> is an L-tryptophan derivative that is L-tryptophan with a methoxy substituent at position 5. It has a role as a metabolite. It derives from a L-tryptophan. It is a tautomer of a 5-methoxy-L-tryptophan zwitterion.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)OC</smiles> is (8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC[C@H](/C=C/C=C\\CCCCCCCC(=O)O)O</smiles> is a 13-HODE in which the stereocentre at position 13 has S-configuration. It is a conjugate acid of a 13(R)-HODE(1-).
The molecule <smiles>CCCCCCOC(=O)CCCCC</smiles> is A hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with hexan-1-ol. It is a constituent found in passion fruit, apples, strawberries and wine. It has the role of volatile oil component. It has the role of flavouring agent. It has the role of fragrance. It has the role of plant metabolite. Its functional parent is hexan-1-ol. It is also related to or classified as hexanoate ester .
The molecule <smiles>C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3.Cl</smiles> is the hydrochloride salt of anagrelide. It has a role as an antifibrinolytic drug and a platelet aggregation inhibitor. It contains an anagrelide.
The molecule <smiles>C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7 and a 1,5-anhydro-D-glucitol moiety at position 1. It has a role as an anti-HSV-1 agent and a plant metabolite. It is a member of xanthones, a C-glycosyl compound and a polyphenol.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(=O)O</smiles> is 4-[[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CO)N</smiles> is an L-serine derivative that is the amide obtained by formal condensation of the carboxy group of L-serine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-serine derivative.
The molecule <smiles>S1C(N2C=CC=C2)=NC(=C1C(OCC)=O)C</smiles> is ethyl 4-methyl-2-(1H-pyrrol-1-yl)-1,3-thiazole-5-carboxylate. It is also related to or classified as aromatic carboxylic acid, thiazoles.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC(=O)C)OCCCCCN)CO)O)O)O</smiles> is a branched trisaccharide derivative consisting of a disaccharide unit of beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is a trisaccharide derivative and a glycoside.
The molecule <smiles>S([C@@]1(NC(=O)[C@](SC)(C)N(C1=O)C)CC=2C3=C(C=CC=C3)NC2)C</smiles> is Lasiodipline E. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC)C</smiles> is a quaternary ammonium ion obtained by methylation of the tertiary amino function of reticuline. It derives from a reticuline.
The molecule <smiles>C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)O</smiles> is an oxo monocarboxylic acid that is benzophenone in which one of the phenyl groups is substituted by an amino group and a carboxymethyl group at position 2 and 3, respectively. The corresponding carboxamide, nepafenac, is a prodrug of amfenac and is used for the treatment of pain and inflammation following cataract surgery. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor and a non-narcotic analgesic. It is an amino acid, an oxo monocarboxylic acid, a member of benzophenones, a substituted aniline and a primary amino compound. It is a conjugate acid of an amfenac(1-).
The molecule <smiles>COc1cccc2c1ccc1ccccc21</smiles> is 1-methoxyphenanthrene. It has the role of mouse metabolite. It is also related to or classified as phenanthrenes.
The molecule <smiles>C1=C(C(=O)OC1(CC(=O)O)Cl)Cl</smiles> is an organochlorine compound that is 2,5-dihydro-2-furylacetic acid substituted by chloro groups at positions 2 and 4 and an oxo group at position 5. It is an organochlorine compound and a 5-oxo-2-furylacetic acid. It is a conjugate acid of a 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetate.
The molecule <smiles>CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O</smiles> is the alpha,beta-unsaturated monocarboxylic acid that is the active nucleus for the synthesis of cephalosporins and intermediates. It derives from a cephalosporanic acid. It is a tautomer of a 7beta-aminocephalosporanic acid zwitterion.
The molecule <smiles>CC(C)CN(C[C@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3</smiles> is N-[[(2R,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)-2-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=CC=C(C=C1)/C(=C\\CN2CCCC2)/C3=CC=CC=N3</smiles> is an N-alkylpyrrolidine that is acrivastine in which the pyridine ring is lacking the propenoic acid substituent. It is a sedating antihistamine that is used (generally as the monohydrochloride monohydrate) for the relief of the symptoms of uticaria, rhinitis, and various pruritic skin disorders. It has a role as a H1-receptor antagonist. It is a N-alkylpyrrolidine, a member of pyridines and an olefinic compound. It is a conjugate base of a triprolidine(1+).
The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-41631. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H](NC2=CC(=O)C(=O)C=C21)C(=O)O</smiles> is the D-enantiomer of dopachrome. It is a conjugate acid of a D-dopachrome(1-). It is an enantiomer of a L-dopachrome.
The molecule <smiles>CCCCCCCCC/C=C/CCC[C@H]([C@H]([C@H](CO)N)O)O</smiles> is a sphingoid consisting of (8E)-sphing-8-enine bearing an additional (R)-hydroxy substituent at the 4-position. It derives from a sphing-8-enine. It is a conjugate acid of a 4-hydroxysphing-8-enine(1+).
The molecule <smiles>CCS(=O)(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)C3=CC=CC=C3)CO)C4=CC=CC=C4</smiles> is [(2S,3R)-6-ethylsulfonyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-phenylmethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCC1C/C(=C\\C2=CN=CC=C2)/C(=O)/C(=C/C3=CN=CC=C3)/C1</smiles> is a cyclic ketone that is 4-ethylcyclohexanone which is substituted by pyridin-3-ylmethylene groups at positions 2 and 6. It is a potent small molecule stimulator of steroid receptor coactivators (SRCs). MCB-613 increases SRCs' interactions with other coactivators and markedly induces ER stress coupled to the generation of reactive oxygen species. Since cancer cells overexpress SRCs and rely on them for growth, MCB-613 can be used to selectively induce excessive stress in cancer cells. It has a role as a steroid receptor coactivator stimulator and an antineoplastic agent. It is a cyclic ketone, an enone and a member of pyridines.
The molecule <smiles>CCCCCC(=O)/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 15-oxolipoxin A4; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, an oxo fatty acid anion, a long-chain fatty acid anion and an icosanoid anion. It is a conjugate base of a 15-oxolipoxin A4.
The molecule <smiles>[NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(C[C@H](C([O-])=O)[C@H](CC)C)=O)CCCC[NH3+])=O)[C@@H](C)CC)=O)CCCNC(N)=[NH2+])=O)CCCC[NH3+])=O)C(C)C)=O)CC(C)C)=O)C)=O)CC(C)C)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CCCC[NH3+])=O)CCCC[NH3+])=O)C)=O)CCCC[NH3+])=O)CO)=O)CCCC[NH3+])=O)C(C)C)=O)C(C)C)=O)[C@@H](C)CC)CCCC[NH3+])=O)[C@H](CC)C)=O)CCCC[NH3+])=O)CO)=O)CCCC[NH3+])=O)C(C)O)C(=O)CCCC[C@@H]1[C@]2([C@@](CS1)(NC(N2)=O)[H])[H]</smiles> is 310 helical peptide with hyaluronic acid binding domains. It is also related to or classified as organic molecular entity.
The molecule <smiles>[C@H]1([C@@H]([C@H](C=C([C@H]1Cl)Cl)Cl)Cl)Cl</smiles> is A chlorocyclohexene that is cyclohexene which carries 5 chlorines at positions 1,3,4,5 and 6, respectively. It has (3S,4R,5R,6S) configuration. It is also related to or classified as chlorocyclohexene.
The molecule <smiles>C1=NC2=C(N1)C(=NC=N2)NO</smiles> is a member of the class of 6-aminopurinnes that is adenine in which one of the exocyclic amino hydrogens is replaced by a hydroxy group. It has a role as a mutagen and a teratogenic agent. It is a member of 6-aminopurines, a nucleobase analogue and a member of hydroxylamines. It derives from an adenine.