mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC(=O)\C=C/C(O)=O.CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12</smiles> is A maleate salt obtained by reaction of indacaterol with one equivalent of maleic acid. Used for treatment of chronic obstructive pulmonary disease. It has the role of beta-adrenergic agonist. It has the role of bronchodilator agent. It is also related to or classified as maleate salt.
The molecule <smiles>[H][C@@]12CC[C@]3(C)CCC[C@@H](C)[C@]3(C1)OC2(C)C</smiles> is A eudesmane sesquiterpenoid that is octahydro-2H-3,9a-methano-1-benzoxepine substituted by methyl groups at positions 2, 2, 5a and 9 (the 3R,5aS,9R,9aS stereoisomer). It has the role of metabolite. It is also related to or classified as organic heterotricyclic compound, bridged compound, cyclic ether, eudesmane sesquiterpenoid.
The molecule <smiles>COC1=C(C=CC(=C1C(=O)[O-])Cl)Cl</smiles> is a member of the class of benzoates resuting from the deprotonation of the carboxy group of 3,6-dichloro-2-methoxybenzoic acid (dicamba). Major microspecies at pH 7.3 It derives from an O-methylsalicylate. It is a conjugate base of a dicamba.
The molecule <smiles>Nc1ncccc1C(O)=O</smiles> is an aminonicotinic acid in which the amino group is situated at position 2 of the pyridine ring. It has the role of metabolite. Its functional parent is nicotinic acid. It is also related to or classified as aminonicotinic acid, aminopyridine.
The molecule <smiles>[I-].[H]C(=CC([H])=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC</smiles> is pinacyanol iodide. It has the role of fluorochrome. It is also related to or classified as cyanine dye, organic iodide salt.
The molecule <smiles>C1C[C@@H]2CC[C@H]1C2</smiles> is A cyclic hydrocarbon consisting of cyclohexane with a methylene bridge linking positions 1 and 4. It is also related to or classified as cyclic hydrocarbon, bridged compound.
The molecule <smiles>CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCCC(=O)[O-])OO)OO</smiles> is an icosanoid anion that is the conjugate base of 14(R),15(S)-DiHPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a hydroperoxy fatty acid anion, a polyunsaturated fatty acid anion and a bis(hydroperoxy)icosatetraenoate. It is a conjugate base of a 14(R),15(S)-DiHPETE.
The molecule <smiles>C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCC(O)=O</smiles> is an O-acylcarnitine compound having adipoyl as the acyl substituent. It has the role of metabolite. Its functional parent is adipic acid. It is a conjugate acid of O-adipoylcarnitine(1-). It is also related to or classified as O-acylcarnitine.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N[C@@]1([C@@H]2CC[C@@H](C2)[C@H]1c1ccccc1)C(=O)c1ccccc1</smiles> is an aromatic ketone that is norbornane with 2-endo-amino, 2-exo-benzoyl and 3-exo-phenyl substituents. It has the role of epitope. It is also related to or classified as primary amino compound, aromatic ketone.
The molecule <smiles>C[C@H](CCCCCCCCCCCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (2E)-heptadec-2-enoic acid in which the 16-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a (2E)-2-heptadecenoic acid.
The molecule <smiles>O1[C@@H]([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]2NC(=O)C)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of two 2-acetamido-2-deoxy-beta-D-glucopyranose residues and an alpha-D-galactopyranose residue joined in sequence by (1->6) glycosidic bonds. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CC(CCC(O)=O)C(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 2 by a methyl group. It has the role of mammalian metabolite. Its functional parent is glutaric acid. It is a conjugate acid of 2-methylglutarate(2-). It is also related to or classified as dicarboxylic fatty acid, alpha,omega-dicarboxylic acid.
The molecule <smiles>CC(C)CCCCCCCCC\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)n1cnc2c(N)ncnc12</smiles> is A methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-isopentadec-2-enoic acid. It is a conjugate acid of (E)-isopentadec-2-enoyl-CoA(4-).  It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as methyl-branched fatty acyl-CoA.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N</smiles> is a tetrapeptide composed of L-arginine, L-tryptophan, L-serine, and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-serine, a L-tryptophan and a L-tyrosine.
The molecule <smiles>CCN(CC)c1ccc2nc3ccc(cc3[o+]c2c1)N(CC)CC</smiles> is oxazine-1. It has the role of fluorochrome. It is also related to or classified as organic cation, phenoxazine.
The molecule <smiles>CC(CC(O)=O)CC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 3 by a methyl group. It has the role of metabolite. Its functional parent is glutaric acid. It is also related to or classified as alpha,omega-dicarboxylic acid.
The molecule <smiles>[H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC[C@H](C)C([O-])=O)[C@@]1(C)CCC(=O)C2</smiles> is A steroid acid anion that is the conjugate base of (25S)-Delta(7)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion.
The molecule <smiles>CC1C=CC(=O)O1</smiles> is an angelica lactone and a butenolide. It derives from a but-2-en-4-olide. It is a tautomer of an alpha-angelica lactone.
The molecule <smiles>O=O</smiles> is dioxygen. It has the role of micronutrient. It has the role of nutrient. It has the role of reagent. It has the role of anti-inflammatory drug. It has the role of oxidising agent. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It has the role of food packaging gas. It is also related to or classified as gas molecular entity, elemental molecule, diatomic oxygen.
The molecule <smiles>CCCCCCCCC(C)CCCCCCCCC(O)=O</smiles> is A methyl-branched fatty acid, the structure of which is that of stearic acid carrying a methyl group at C-10. Its functional parent is octadecanoic acid. It is also related to or classified as long-chain fatty acid . It is also related to or classified as methyl-branched fatty acid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@H](C)C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of (25S)-Delta(4)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as Delta(4)-dafachronate .
The molecule <smiles>C([C@@H]([C@H](C(=O)CO)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianion of L-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of a L-xylulose 5-phosphate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCC(C)CCCCCCCC</smiles> is A phosphatidylinositol dimannoside having the phosphatidyl moiety (with acyl groups palmitoyl and tuberculostearoyl at the 1- and 2-positions respectively) at the 1-position, and with two single mannosyl residues at the 2- and 6-positions of the inositol ring. Its functional parent is hexadecanoic acid. Its functional parent is tuberculostearic acid. It is also related to or classified as phosphatidylinositol dimannoside.
The molecule <smiles>CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1O</smiles> is A fenchane monoterpenoid that is bicyclo[2.2.1]heptane substituted by methyl groups at positions 1, 3 and 3 and a hydroxy group at position 2 (the 1S,2S,4R stereoisomer). It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as fenchane monoterpenoid, carbobicyclic compound.
The molecule <smiles>CC(C)CCCCCCCCCCCCCC(=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)n1cnc2c(N)ncnc12</smiles> is A methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of isoheptadecanoic acid. Its functional parent is isoheptadecanoic acid. It is a conjugate acid of isoheptadecanoyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA .  It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as methyl-branched fatty acyl-CoA.
The molecule <smiles>C1CCN(C1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O</smiles> is a member of the class of 1-benzothiophenes that is raloxifene in which the piperidin-1-yl group has been replaced by a pyrrolidin-1-yl group. It has a role as an estrogen receptor antagonist, an estrogen receptor modulator and a bone density conservation agent. It is a member of 1-benzothiophenes, a member of phenols, an aromatic ketone and a N-alkylpyrrolidine.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of UDP-N-acetyl-6-(alpha-D-galactose-1-phosphonato)-alpha-D-glucosamine; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-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]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=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)n1cnc2c(N)ncnc12</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 (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoic acid. It is a conjugate acid of (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA(4-). It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)[O-])OC2=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is conjugate base of gibberellin A3 O-beta-D-glucoside arising from deprotonation of the carboxylic acid group It is a conjugate base of a gibberellin A3 O-beta-D-glucoside.
The molecule <smiles>COC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is an alkyl caffeate ester formed by the formal condensation of caffeic acid with methyl alcohol. It is also related to or classified as methyl ester . It is also related to or classified as alkyl caffeate ester .
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O[C@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@H]4O)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6OP(O)(=O)O)[C@H](CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)[C@H](CO)O)O)O)O)O)O[C@@H]8[C@@H]([C@H](O[C@@H]([C@H]8OP(=O)(O)O)[C@H](CO)O)O[C@@H]9[C@@H](C[C@](O[C@@]9([C@@H](CO)O)[H])(OC[C@@H]%10[C@@H](OP(=O)(O)O)[C@H](OC(C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]%11[C@H]([C@@H]([C@H]([C@H](O%11)OP(=O)(O)OP(O)(=O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O%10)C(O)=O)O[C@]%12(C(O)=O)C[C@@H](O)[C@H]([C@](O%12)([C@H](O)CO)[H])O)O)O)O</smiles> is A lipid A that is lipid A-core in which the anomeric phosphate is replaced by a diphosphate. It is a conjugate acid of lipid A-core 1-diphosphate(11-).  It is also related to or classified as dodecanoate ester . It is also related to or classified as tetradecanoate ester . It is also related to or classified as lipid As.
The molecule <smiles>C/C=C/C1=CC(=C(C=C1)OC(=O)C)OC</smiles> is a phenylpropanoid that is the acetate ester of trans-isoeugenol. It is a phenylpropanoid, a monomethoxybenzene and a member of phenyl acetates. It derives from a trans-isoeugenol.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(O)=O</smiles> is an omega-carboxyacyl-CoA having succinoyl as the S-acyl component. It has the role of inhibitor. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is coenzyme A. It is a conjugate acid of succinyl-CoA(5-). It is also related to or classified as omega-carboxyacyl-CoA .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide that is a dodecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a linear trisaccharide chain consisting of mannose linked beta(1->4) to an N-acetyl-beta-D-glucosamine residue which is itself linked beta(1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)C(OC2)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of two beta-D-galactopyranose residues and a D-xylopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is beta-D-Galp-(1->4)-D-Xylp. Its functional parent is beta-(1->3)-galactobiose. It is also related to or classified as trisaccharide.
The molecule <smiles>[H][C@]12CCC[C@](C)(Oc3cc4C(=O)c5cc(O)cc(O)c5C(=O)c4c(O)c13)O2</smiles> is an organic heteropentacyclic compound that is 3,4,5,6-tetrahydro-2H-2,6-epoxyanthra[2,3-b]oxocine-8,13-dione substituted at position 2 by a methyl group and at positions 7, 9 and 11 by hydroxy groups (the S,S-diastereomer). It has the role of fungal metabolite. It is also related to or classified as polyketide . It is also related to or classified as polyphenol, organic heteropentacyclic compound, cyclic ketal.
The molecule <smiles>CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N</smiles> is an amino-nitrotoluene that is 4,6-dinitrotoluene substituted at position 2 by an amino group. It has a role as an explosive and a fungal xenobiotic metabolite.
The molecule <smiles>[H+]</smiles> is the general name for the hydrogen nucleus, to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes). It is also related to or classified as monoatomic monocation . It is also related to or classified as monoatomic hydrogen . It is also related to or classified as atomic nucleus . It is also related to or classified as monovalent inorganic cation.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1</smiles> is A triazolopyrimidine that is an adenosine isostere; the cyclopentane ring is similar to ribose and the nitrogen-rich [1,2,3]triazolo[4,5-d]pyrimidine moiety resembles the nucleobase adenine. A platelet aggregation inhibitor which is used for prevention of thromboembolic events in patients with acute coronary syndrome. It has the role of platelet aggregation inhibitor. It has the role of P2Y12 receptor antagonist.  It is also related to or classified as organofluorine compound . It is also related to or classified as hydroxyether . It is also related to or classified as aryl sulfide, triazolopyrimidines, secondary amino compound.
The molecule <smiles>C[C@@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is A hydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1,5-dihydroxyhexyl substituent at position 2 (the 1'S,5'R-diastereomer). It has the role of fungal metabolite. It is also related to or classified as polyketide . It is also related to or classified as polyphenol, tetrahydroxyanthraquinone.
The molecule <smiles>CCCCCCCCCCCCCCCC1=C(C(=CC(=O)O1)O)C</smiles> is a 2-pyranone in which the hydrogens at positions 4, 5 and 6 of 2H-pyran-2-one are replaced by hydroxy, methyl and pentadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.
The molecule <smiles>N1(C([C@@H](NC([C@@H](CCCNC(=N)N)N)=O)CCCNC(N)=N)=O)[C@@H](CCC1)C(N2C[C@@H](C[C@H]2C(NCC(N[C@H](C(N[C@H](C(N3CC=4C(C[C@@H]3C(N5[C@@H](C[C@]6([C@@]5(CCCC6)[H])[H])C(N[C@H](C(O)=O)CCCNC(N)=N)=O)=O)=CC=CC4)=O)CO)=O)CC7=CC=CS7)=O)=O)O)=O</smiles> is A ten-membered synthetic oligopeptide consisting of D-Arg, Arg, Pro, Hyp, Gly, Thi, Ser, D-Tic, Oic, and Arg residues joined in sequrence. A bradykinin receptor antagonist used as its acetate salt for the treatment of acute attacks of hereditary angioedema in adult patients. It has the role of beta-adrenergic antagonist. It has the role of peptidomimetic. It has the role of bradykinin receptor antagonist. It is also related to or classified as oligopeptide .
The molecule <smiles>C[C@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is A tetrahydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1,5-dihydroxyhexyl substituent at position 2 (the 1'S,5'S-diastereomer). It has the role of metabolite. It is a conjugate acid of (1'S,5'S)-5'-hydroxyaverantin(1-). It is also related to or classified as polyketide . It is also related to or classified as polyphenol, tetrahydroxyanthraquinone.
The molecule <smiles>C[N+]1(CC[C@H](C1)OC(=O)[C@](C2CCCC2)(C3=CC=CC=C3)O)C.[Br-]</smiles> is a glycopyrronium bromide that has (2S,3R)-configuration. The racemate, ritropirronium bromide, is used for treatment of chronic obstructive pulmonary disease. It is an enantiomer of a (2R,3S)-glycopyrronium bromide.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4-(dimethylamino)-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)c1cc(ccc1O)S(O)(=O)=O</smiles> is an arenesulfonic acid that is benzoic acid substituted by a hydroxy at position C-2 and a sulfo group at C-5. It has the role of metabolite. Its functional parent is phenol. Its functional parent is benzoic acid.   It is also related to or classified as phenols . It is also related to or classified as benzoic acids, arenesulfonic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is an optically active form of averantin having S-configuration. It is a conjugate acid of (S)-averantin(1-). It is also related to or classified as averantin .
The molecule <smiles>C[C@H](C(=O)[O-])N</smiles> is the D-enantiomer of alaninate. It has a role as a human metabolite. It is a conjugate base of a D-alanine. It is an enantiomer of a L-alaninate.
The molecule <smiles>Cc1c(O)c(=O)ccn1C</smiles> is A member of the class of 4-pyridones that is pyridin-4(1H)-one substituted at positions 1 and 2 by methyl groups and at position 3 by a hydroxy group. A lipid-soluble iron-chelator used for treatment of thalassaemia. It has the role of iron chelator. It has the role of protective agent. It is also related to or classified as 4-pyridones.
The molecule <smiles>CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)C(NC(C)=O)c1c[nH]cn1)C(N)=O</smiles> is A pentapeptide comprised of N(2)-[acetamido(1H-imidazol-4-yl)acetyl]-L-glutamine, L-serine, glycine, L-proline and L-valinamide residues coupled in sequence. It is also related to or classified as pentapeptide.
The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)[N+](=O)[O-])N)O</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfonic acid groups of Amido Black 10B (acid form). It has a role as a histological dye. It is a conjugate base of an Amido Black 10B (acid form).
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,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]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is an aminotrisaccharide that is N-acetyllactosamine in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-fucopyranosyl derivative. Its functional parent is N-acetyllactosamine. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>Cc1ccc(cc1)C(=O)NCC(O)=O</smiles> is an N-acylglycine in which the acyl group is specified as 4-methylbenzoyl. It has the role of metabolite. It is also related to or classified as N-acylglycine .