mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCC(C(=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 a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxytetradecanoyl-CoA; major species at pH 7.3. It derives from a myristoyl-CoA(4-). It is a conjugate base of a 2-hydroxytetradecanoyl-CoA.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> is 1-[[(3S,9S,10S)-16-(dimethylamino)-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]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S([C@@]1(NC(=O)[C@@H](SC)NC1=O)CC2=CC=C(OCC=C(C)C)C=C2)C</smiles> is Sch 54796. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C/C=C/C=C/C=C/C1=CC2=CC(=O)[C@](C(=O)C23C(O1)O3)(C)OC(=O)C[C@H](C)O</smiles> is an azaphilone that is 7,8-dihydro-6H-oxireno[j]isochromene substituted by a hepta-1,3,5-trien-1-yl group at position 3, a [3-hydroxybutanoyl]oxy group at position 7, a methyl group at position 7 and oxo groups at positions 6 and 8 respectively (the 3S,7S stereoisomer). A fungal metabolite, it is isolated from the fermentation broth of Penicillium solitum strain CT2108 and exhibits inhibitory activity against fatty acid synthase as well as fungicidal activity. It has a role as an antimicrobial agent, an antifungal agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor and a Penicillium metabolite. It is an azaphilone, an epoxide, a carboxylic ester, a secondary alcohol, an enone and an organic heterotricyclic compound.
The molecule <smiles>C1=C2C(=CC=C1)SC(=C2)C(=O)NC3=C(C=CC=C3)C(=O)NC4C(NCCCC4)=O</smiles> is A secondary carboxamide that is anthranilic acid in which the carboxy group has undergone condensation with the primary amino group of alpha-amino-epsilon-caprolactam, while the aryl-amino group has undergone condensation with the carboxy group of 1-benzothiophene-2-carboxylic acid. It is a selective, non-competitive antagonist of tropomyosin receptor kinase B (TrkB, also known as tyrosine receptor kinase B). It has the role of antidepressant. It has the role of anxiolytic drug. It has the role of tropomyosin-related kinase B receptor antagonist. Its functional parent is 2-aminohexano-6-lactam. Its functional parent is anthranilic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as caprolactams, 1-benzothiophenes.
The molecule <smiles>CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC</smiles> is A vinca alkaloid with a norvinblastine skeleton. It has the role of antineoplastic agent. It has the role of photosensitizing agent. 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 vinca alkaloid, ring assembly, organic heterotetracyclic compound, organic heteropentacyclic compound.
The molecule <smiles>O(O)[C@H](CCCCCC/C=C\C/C=C(/O)\C/C=C\CC)C(O)=O</smiles> is 2R-HpOTrE. It is also related to or classified as hydroperoxy polyunsaturated fatty acid . It is also related to or classified as octadecatrienoic acid.
The molecule <smiles>C\C(C(O)=O)=C(/C)C(O)=O</smiles> is A dicarboxylic acid that is maleic acid in which each of the hydrogens that is attached to a carbon atom is substituted by a methyl group. Its functional parent is maleic acid. It is a conjugate acid of dimethylmaleate(2-). It is also related to or classified as dicarboxylic acid.
The molecule <smiles>OS(O)(=O)=O.[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC</smiles> is vindesine sulfate. It has the role of antineoplastic agent. Its functional parent is vindesine. It is also related to or classified as alkaloid sulfate salt.
The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> is N-[(2R,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C</smiles> is 5beta-cholestane-3alpha,7alpha-diol. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid .
The molecule <smiles>C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1</smiles> is dextroamphetamine in which the the hydrogens attached to the amino group are substituted by a methyl and a benzyl group. A sympathomimetic agent with properties similar to dextroamphetamine, it is used as its hydrochloride salt in the treatment of obesity. It has the role of sympathomimetic agent. It has the role of adrenergic uptake inhibitor. It has the role of appetite depressant. It has the role of dopamine uptake inhibitor. It is also related to or classified as tertiary amine . It is also related to or classified as amphetamines.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[[(3S,9R,10S)-16-(dimethylamino)-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]-N-methylmethanesulfonamide. 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\\CCCCCCCC(=O)NC1=CC=CC=C1</smiles> is a fatty amide conjugate of linoleic acid and aniline. It is an anilide and a fatty amide. It derives from a linoleic acid.
The molecule <smiles>O=C1OC(=O)C2CC=CCC12</smiles> is A cyclic dicarboxylic anhydride that is 1,3,3a,4,7,7a-hexahydro-2-benzofuran carrying oxo groups at positions 1 and 3. It is also related to or classified as cyclic dicarboxylic anhydride, tetrahydrofurandione.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F</smiles> is N-[[(3R,9R,10S)-16-(dimethylamino)-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-fluoro-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S([C@@]12C(=O)C3=C(C(O)=CC(=C3)OC)C([C@@]1(O)[C@H](O[C@@H](C2)CC(=O)N)CCC)=O)[C@@]45C(=O)C6=C(C(O)=CC(=C6)OC)C([C@@]4(O)[C@H](O[C@@H](C5)CC(=O)N)CCC)=O</smiles> is Hypogeamicin A. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>C1=C2C(=C(C(=C1)O)O)OC(=CC2=O)C=3C=CC=CC3</smiles> is A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A naturally occurring flavonoid produced by several plants, including the weed Tridax procumbens (coalbuttons or tridax daisy) and the tree Godmania aesculifolia, In animal models, it has shown efficacy against several diseases of the nervous system, including Alzheimer's, Parkinson's, and Huntington's. It has the role of tropomyosin-related kinase B receptor agonist. It has the role of antioxidant. It has the role of antidepressant. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as dihydroxyflavone.
The molecule <smiles>Cn1cnc(CC(N)C(O)=O)c1</smiles> is A methylhistidine in which the methyl group is located at N-1. It has the role of human urinary metabolite. It is also related to or classified as methylhistidine, non-proteinogenic alpha-amino acid.
The molecule <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a mannose phosphate consisting of beta-D-mannose having a (4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl)phosphate group at position 1. It is a mannose phosphate and a beta-D-mannosyl 4,8,12,16,20-pentamethylheptacosyl phosphate. It is a conjugate acid of a beta-D-mannosyl C32-phosphomycoketide(1-).
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)Cl)[C@H](C)CO)C)CNC</smiles> is 4-chloro-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O[C@H](CO)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O</smiles> is a 2-acyl-3-(beta-D-galactosyl)-sn-glycerol in which the acyl group at the 2 position is specified as (7Z,10Z,13Z)-hexadecatrienoyl. It derives from an all-cis-7,10,13-hexadecatrienoic acid.
The molecule <smiles>O1C(C=2C(OC)=CC(OC)=C(OC)C2)=C(OC)C(=O)C=3C1=CC(OC)=CC3O</smiles> is 5-Hydroxy-3,7,2',4',5'-pentamethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=CC2O)C3=CC(OC)=C(OCC=C(C)C)C=C3</smiles> is Eriodictyol 7,3'-dimethyl ether 4'-prenyl ether. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([O-])=O)C(=O)OP(OC[C@H]3O[C@@H](N4C=5N=CN=C(N)C5N=C4)[C@@H]([C@@H]3O)O)(=O)[O-])[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> is A racemate composed of equimolar amounts of dextrobupivacaine(1+) and levobupivacaine(1+). It is a conjugate acid of bupivacaine. It is also related to or classified as racemate.
The molecule <smiles>CCCCCC/C=C/CCCC(=O)O</smiles> is a dodecenoic acid having its double bond in the 5-position. It has a role as a human metabolite. It is a conjugate acid of a 5-dodecenoate.
The molecule <smiles>[C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC([2H])([2H])[2H])OC(CCCCCCCCCCCCCCC([2H])([2H])[2H])=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O</smiles> is A deuterated compound that is 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both palmitoyl-16,16,16-d3 ([16,16,16-(2)H3]palmitoyl). A synthetic isotopically labelled acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae. It is also related to or classified as 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol . It is also related to or classified as deuterated compound.
The molecule <smiles>[H][C@@]12CC[C@H](C(C)C)[C@@]1(C)C\C=C(C)/C1=CC[C@@H](C)[C@@]1([H])C2</smiles> is A diterpene produced by a diterpene synthase from Streptomyces collinus. It has the role of bacterial metabolite. It is also related to or classified as diterpene . It is also related to or classified as polycyclic olefin, carbotricyclic compound.
The molecule <smiles>[H+].[H+].O.O.[Cl-].[Cl-].CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O</smiles> is amodiaquine hydrochloride. It has the role of anticoronaviral agent. It is also related to or classified as hydrochloride.
The molecule <smiles>COC1=CC=C(C=C1)CNC(=O)C(C2=CC=CS2)N(C3CC3)C(=O)C4=CSN=N4</smiles> is N-cyclopropyl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-4-thiadiazolecarboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@]12CCC(=C)[C@@H](C1)[C@]3([C@@]2(CCC3)C)C</smiles> is (+)-beta-barbatene. It is also related to or classified as sesquiterpene . It is also related to or classified as carbotricyclic compound.
The molecule <smiles>[O-]C(=O)CC1(OC(=O)C=C1)S([O-])(=O)=O</smiles> is (5-oxo-2-sulfonato-2,5-dihydrofuran-2-yl)acetate. Its functional parent is acetate. It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as butenolide .
The molecule <smiles>[O-]C(=O)C([NH3+])CC=1N=CN(C1)C</smiles> is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 1-methylhistidine; major species at pH 7.3. It has the role of human urinary metabolite. It is also related to or classified as alpha-amino-acid zwitterion .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCN(C1)C(=S)S</smiles> is a member of the class of dithiocarbamic acids that is the N-dithiocarboxy derivative of pyrrolidine. It has a role as an anticonvulsant, a neuroprotective agent, a radical scavenger, an antineoplastic agent and a NF-kappaB inhibitor. It is a member of pyrrolidines and a member of dithiocarbamic acids.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine betaine where the alkyl and the acyl groups at position 1 and 2 are octadecyl and palmitoyl respectively. It derives from a 1-O-octadecyl-sn-glycero-3-phosphocholine and a hexadecanoic acid.
The molecule <smiles>CC(CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)OC(=O)C)OC(=O)C)C3=CC=C(C=C3)O)OC(=O)CCC4=CC=CC=C4)O</smiles> is a para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy groups at positions 5' and 6', hydroxy groups at positions 4 and 4'', a (3-phenylpropanoyl)oxy group at position 3' and a (3-hydroxybutanoyl)oxy group at position 2'. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity It has a role as a metabolite and a radical scavenger. It is an acetate ester, a member of phenols and a para-terphenyl. It derives from a 3-hydroxybutyric acid. It derives from a hydride of a 1,4-diphenylbenzene.
The molecule <smiles>CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC</smiles> is Vinpocetine. It has the role of geroprotector. It is also related to or classified as alkaloid .
The molecule <smiles>O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C(C4=C(O)C=5C(=O)C=C(C)C(C5C=C4OC)=O)=C(OC)C=C3C2)C</smiles> is Xanthoradone B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccccc2\C=C\C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the conjugate base of trans-beta-D-glucosyl-2-hydroxycinnamic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>[C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)C)OC(C)=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O</smiles> is A 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both acetyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae. It is also related to or classified as 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol .
The molecule <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([O-])=O)C(=O)[O-])[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of pyridinium-3,5-biscarboxylic acid mononucleotide; major species at pH 7.3. It is also related to or classified as dicarboxylic acid anion, organophosphate oxoanion.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)NCC(=O)[O-])I</smiles> is a carboxylic acid anion resulting from the deprotonation of the carboxy group of 2-iodohippuric acid. It is a conjugate base of a 2-iodohippuric acid.
The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO</smiles> is N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)OC1OP(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)CC\C=C(/C)CCC=C(C)C</smiles> is A polyprenyl glycosyl diphosphate having eleven prenyl units and with beta-D-glucosyl-(1->4)-N-acetyl-D-glucosamine as the glycosyl fragment. It is a conjugate acid of beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>O=C1N[C@]2(C(=O)O[C@]2([C@H]1C)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> is Salinosporamide D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC(=O)CNC(=O)c1cccc(O)c1</smiles> is an N-acylglycine that is hippuric acid (N-benzoylglycine) substituted at position 3 on the phenyl ring by a hydroxy group. It has the role of metabolite. Its functional parent is N-benzoylglycine. It is a conjugate acid of m-hydroxyhippurate. It is also related to or classified as N-acylglycine . It is also related to or classified as phenols .
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> is N-[(2R,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C=O)[NH3+])O</smiles> is a primary ammonium ion resulting from the protonation of the amino group of L-tyrosinal. It is a conjugate acid of a L-tyrosinal.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)[O-])S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an indolylmethylglucosinolate that is the conjugate base of glucobrassicin, obtained by deprotonation of the sulfo group. It is a conjugate base of a glucobrassicin.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@](O)(CO)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from deprotonation of the carboxy group of 2-carboxy-D-arabinitol; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>Cl[C@@H]1C=C2C(=O)C3=C(O)C(=C(O)C=C3C([C@]2(CC4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)OC1(C)C)=O)C</smiles> is 3"-hydroxy-7-methylnapyradiomycin B2. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
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)OC)[C@@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO</smiles> is N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC[C@@H](C(=O)O)N</smiles> is an optically active form of alpha-aminobutyric acid having L-configuration. It has a role as a human metabolite. It is an alpha-aminobutyric acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-2-aminobutyrate. It is an enantiomer of a D-alpha-aminobutyric acid. It is a tautomer of a L-alpha-aminobutyrate zwitterion.
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)OC)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,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]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C(CC(O)CCC1=CC(OC)=C(O)C=C1)CCCCC)C(=O)C</smiles> is [6]-Gingerdiol 5-acetate. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(CCCCCCCCCCCCCCCCC)=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O</smiles> is A 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both stearoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae. It is also related to or classified as 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol .
The molecule <smiles>Cl[C@@H]1C=C2C(=O)C3=C(O)C(=C(O)C=C3C([C@]2(C[C@@H]4C(=C)CC[C@@H](C4(C)C)Cl)OC1(C)C)=O)C</smiles> is 3-chloro-10a-(3-chloro-6-hydroxy-2,2,6-trimethylcyclohexylmethyl)-6,8-dihydroxy-2,2,7-trimethyl-3,4,4a,10a-tetrahydro-2H-benzo[g]-chromene-5,10-dione. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OC=1C=C(C(=O)NCC([O-])=O)C=CC1</smiles> is A monocarboxylic acid anion that is the conjugate base of m-hydroxyhippuric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as N-acylglycinate .
The molecule <smiles>CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)C(CC(C)C)OC(=O)C)OC)C(=O)OC(C2O)C4=C(C(=CC(=C4)C)O)C(=O)C5=C(C=CC(=C5O)CC=C(C)C)O</smiles> is a dibenzodioxonine isolated from the culture broth of Penicillium asperosporum that acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has a role as an antimicrobial agent, an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a Penicillium metabolite. It is a polyphenol, an acetate ester, a lactone, an aromatic ether, a member of benzophenones and a dibenzodioxonine.
The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C(C1C(CCCCC)O1)O)[O-]</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as epoxy(hydroxy)icosatrienoate.