mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1CC[C@H]([C@@H](C1)N)N.C(=O)(C(=O)O)O.[Pt+2]</smiles> is a platinum coordination entity that is a commonly used chemothrepeutic drug for treatment of colorectal cancer. It has a role as an antineoplastic agent and a mutagen.
The molecule <smiles>C[N+]1=CC=CC=C1/C=C/C2=CC=C(C=C2)N(C)C</smiles> is a pyridinium cation with a methyl substituent at the 1-position and a 4-(dimethylamino)styryl substituent at the 2-position. It has a role as a fluorochrome. It is a tertiary amine and a pyridinium ion.
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)O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O</smiles> is a linear amino trisaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-D-galactosamine. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO)O)O)O)O)O</smiles> is a C-glycosyl compound that is isoscoparin in which the hydroxyl hydrogen at position 7 is replaced by an alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl moiety. It has a role as a metabolite. It is a C-glycosyl compound, a monomethoxyflavone, a dihydroxyflavone, a glycosyloxyflavone and a disaccharide derivative. It derives from an isoscoparin.
The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)OC(=O)C)OC)C</smiles> is a diterpene alkaloid, a tertiary alcohol, a tertiary amino compound, an acetate ester, a cyclic acetal and an organic polycyclic compound. It derives from a hydride of an aconitane.
The molecule <smiles>C1=C(C=C(C(=C1Cl)O)Cl)C(=O)O</smiles> is a derivative of p-salicylic acid with chloro- substituents at C-3 and C-5 of the benzene ring. It is a monohydroxybenzoic acid and a dichlorobenzene. It derives from a benzoic acid and a 4-hydroxybenzoic acid. It is a conjugate acid of a 3,5-dichloro-4-hydroxybenzoate.
The molecule <smiles>CC1=C(C(=C(C(=C1C=O)O)C)O)C</smiles> is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which all three phenyl hydrogens have been replaced by methyl groups. It is a dihydroxybenzaldehyde and a polyketide.
The molecule <smiles>CC(C1CC1)NC(=O)C2=C(C(=CC(=C2)Cl)Br)NC(=O)C3=CC(=NN3C4=C(C=CC=N4)Cl)Br</smiles> is a carboxamide resulting from the formal condensation of the carboxylic acid group of 3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid with the primary amino group of 2-amino-3-bromo-5-chloro-N-(1-cyclopropylethyl)benzamide. It is a member of cyclopropanes, a member of pyrazoles, an organobromine compound, a chloropyridine, a secondary carboxamide, a member of monochlorobenzenes and a member of bromobenzenes.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)O[C@@H]3[C@H](O[C@H]([C@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O</smiles> is a mannotriose consisting of an alpha-D-mannopyranose residue and two beta-D-mannopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a mannotriose and an alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-D-Manp.
The molecule <smiles>CNC(=O)C[C@H](N)C(O)=O</smiles> is an N-methyl-L-asparagine with a single methyl substituent attached to the amide nitrogen. It is also related to or classified as N-methyl-L-asparagine.
The molecule <smiles>CCC/C=C/C=C/C(CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of (4E,6E)-3-hydroxydeca-4,6-dienoic acid. It has a role as a metabolite. It is a conjugate base of a (4E,6E)-3-hydroxydeca-4,6-dienoic acid.
The molecule <smiles>CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)COC(=O)CNS(=O)(=O)C3=CC4=CC=CC=C4C=C3</smiles> is 2-(2-naphthalenylsulfonylamino)acetic acid [2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-2-oxoethyl] ester. It is also related to or classified as naphthalenes, sulfonic acid derivative.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)N</smiles> is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa mandarinia and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.
The molecule <smiles>C1CCN[C@@H](C1)C(=O)[O-]</smiles> is a pipecolate that is the conjugate acid of L--pipecolic acid. It has a role as a human metabolite and a plant metabolite. It is a conjugate acid of a L-pipecolic acid. It is an enantiomer of a D-pipecolate.
The molecule <smiles>C([C@@H](C(=O)[O-])NC(=O)N)S</smiles> is an N-acyl-L-alpha-amino acid anion that is the anion formed by loss of a proton from the carboxy group of N-carbamoyl-L-cysteine; major species present at pH 7.3. It is a conjugate base of a N-carbamoyl-L-cysteine.
The molecule <smiles>C1[C@H]2[C@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> is (6R,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COC1=CC(=C(C=C1)[C@@H]2C[O+]=C3C=C(C=CC3=C2)O)O</smiles> is an organic cation obtained by abstraction of a hydride from position 4 of 7,2'-dihydroxy-4'-methoxyisoflavan. A reactive intermediate in the biosynthesis of medicarpin.
The molecule <smiles>COC1=CC2=CC3=C(C(=C2C(=C1)O)O)C(=O)OC(=C3)CC(=O)OC</smiles> is this is compound 8 in pmid:31045362 It is a member of phenols, a naphtho-gamma-pyrone, a cyclic hemiketal and a heptaketide.
The molecule <smiles>CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@H](O4)CC(=O)NC5CCCC5)N(C3=O)C</smiles> is N-[(2S,4aR,12aR)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C(CC/C=C\\C/C=C\\C=C\\C(C/C=C\\CCCC(=O)[O-])O)CCO</smiles> is an icosanoid anion that is the conjugate base of 8,20-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a dihydroxyicosatetraenoate. It derives from an 8-HETE(1-). It is a conjugate base of an 8,20-DiHETE.
The molecule <smiles>C[C@H]1[C@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C</smiles> is a lignan that is 3,4-dimethyloxolane substituted by a 2-methoxyphenol group at position 5 and a 2,6-dimethoxyphenol group at 2. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a member of phenols and a member of oxolanes.
The molecule <smiles>C1=C(C2=C(N1)N=C(NC2=O)N)CN[C@@H]3[C@H]([C@H]([C@H]4[C@@H]3O4)O)O</smiles> is an epoxide obtained by formal epoxidation of the double bond in the cyclohexene moiety of queuine. It is an epoxide and a pyrrolopyrimidine. It derives from a queuine. It is a conjugate base of an epoxyqueuine(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](O[C@@H]([C@@H]2O)CO)O)NC(=O)C)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a linear amino tetrasaccharide consisting of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine residues linked conesecutively (1->3), (1->4) and (1->3). It is an amino sugar and an amino tetrasaccharide.
The molecule <smiles>[NH3+]CCCC[C@H]([NH3+])C(=O)NCC([O-])=O</smiles> is A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain amino group and the amino terminus of Lys-Gly; major species at pH 7.3. It is a conjugate acid of Lys-Gly. It is also related to or classified as peptide cation.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)([O-])[O-])O)O)O)O</smiles> is a D-fructofuranose 1-phosphate(2-) obtained by deprotonation of the phosphate OH groups of beta-D-fructofuranose 1-phosphate; major species at pH 7.3. It is a conjugate base of a beta-D-fructofuranose 1-phosphate.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=CN=CN=C32)CO)O</smiles> is a purine 2'-deoxyribonucleoside in which a 2-deoxy-beta-D-ribofuranosyl residue is attached at position 9 of 9H-purine via a glycosidic linkage. It is a purine 2'-deoxyribonucleoside and a purines 2'-deoxy-D-ribonucleoside.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. It is a fatty acid ester, a monocarboxylic acid and a 12-hydroxyoctadecanoic acid. It derives from an octadecanoic acid. It is a conjugate acid of a 12-(octadecanoyloxy)octadecanoate.
The molecule <smiles>COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)O</smiles> is a methoxyisoflavan that is (R)-isoflavan substituted by a methoxy group at position 4' and hydroxy groups at positions 7 and 2' respectively. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a hydride of a (R)-isoflavan.
The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid taurine conjugate derived from ursoodeoxycholic acid. It has a role as a human metabolite, an anti-inflammatory agent, a neuroprotective agent, an apoptosis inhibitor, a cardioprotective agent and a bone density conservation agent. It derives from an ursodeoxycholic acid. It is a conjugate acid of a tauroursodeoxycholate.
The molecule <smiles>CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is 30-norlupan-28-oic acid substituted by a 3beta-hydroxy and an oxo group at position 20. It is isolated from the leaves of Syzygium claviflorum and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a hydroxy monocarboxylic acid, a methyl ketone and a pentacyclic triterpenoid.
The molecule <smiles>Nc1nccs1</smiles> is A  primary amino compound that is 1,3-thiazole substituted by an amino group at position 2. It is also related to or classified as 1,3-thiazoles, primary amino compound.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C[C@]12[C@H](O1)[C@@H](C(=CC2=O)COC(=O)CC(C)(CC(=O)O)O)O)/C)/C)C</smiles> is a class I yanuthone that is 22-deacetylyanuthone A in which the primary alcohol has been esterified by condensation with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a dicarboxylic acid monoester, a tertiary alcohol and a secondary alcohol. It derives from a 22-deacetylyanuthone A and a 3-hydroxy-3-methylglutaric acid.
The molecule <smiles>CC1CCOC(C1)C=C(C)C</smiles> is a member of the class of oxanes that is tetrahydro-2H-pyran which is substituted at positions 2 and 4 by an isoprop-1-enyl group and a methyl group, respectively. Organic compound of the pyran class and the monoterpene class and a fragrance found in roses and rose oil. All four possible stereoisomers are known; the 2S,4R and 2S,4S diastereoisomers [also known as the (-)-cis- and (-)-trans-isomers, respectively] are the main constituents in several essential oils and are used as a food flavouring and in perfumes and cosmetics. It has a role as a plant metabolite. It is a monoterpenoid, a member of oxanes and an olefinic compound.
The molecule <smiles>CN1C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-14302. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C=C\\C(=O)[O-]</smiles> is a but-2-enoate having a cis- double bond at C-2. It is a but-2-enoate, an unsaturated fatty acid anion and a short-chain fatty acid anion. It is a conjugate base of an isocrotonic acid.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C</smiles> is a dTDP-4-acetamido-4,6-dideoxy-D-glucose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-alpha-D-glucose(2-).
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3C(=O)O)C</smiles> is 2-[[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxobutylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(C(=CC(=CC1=O)O)O)C</smiles> is an enone that is cyclohexa-2,5-dien-1-one substituted by hydroxy groups at positions 3 and 5 and geminal methyl groups at position 4. It has a role as a metabolite. It is an enol and an enone. It derives from a phloroglucinol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl</smiles> is an organosilicon compound that is docosylsilane in which the hydrogens attached to the Si atom have been replaced by chloro groups. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is an organosilicon compound and a chlorine molecular entity.
The molecule <smiles>COC(=O)C1=CCCNC1</smiles> is the methyl ester of guvacine. It has a role as a muscarinic agonist and a plant metabolite. It is a beta-amino acid ester, a methyl ester, an enoate ester, a tetrahydropyridine, a secondary amino compound, an alpha,beta-unsaturated carboxylic ester and a pyridine alkaloid. It derives from a guvacine.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)NC(=O)C)O</smiles> is an aminotetrasaccharide consisting of three molecules of 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by (1->3) and (1->4) glycosidic bonds in which the non-terminal group has been glycosylated at the 6-hydroxy group by fourth 2-acetamido-2-deoxy-beta-D-glucopyranose moiety. It is an amino tetrasaccharide and a member of acetamides.
The molecule <smiles>COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=C(C3=CC=CC=C3S2)Cl</smiles> is 2-[1-[[[(3-chloro-1-benzothiophen-2-yl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid methyl ester. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(CO)C(C(=O)[O-])N</smiles> is an alpha-amino-acid anion resulting from the removal of a proton from the carboxy group of homoserine. It is a conjugate base of a homoserine.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCOS(=O)(=O)O</smiles> is a sulfuric ester of (3Z,6Z)-dodeca-3,6-dien-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is a sulfuric ester and an organic sulfate. It is a conjugate acid of a (3Z,6Z)-dodeca-3,6-dien-1-yl sulfate.
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)C4=C(C=CC(=C4)O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2,5-dihydroxybenzoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2,5-dihydroxybenzoyl-CoA.
The molecule <smiles>FC=1C(=C2C(C3=C(C(OC(C(OC4=C(N(C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])C(=C(C(=C4[H])C([H])([H])[H])[H])[H])([H])[H])([H])[H])=C(N(C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])C(=C3[H])[H])[H])=C5C(OC2=C(C1OC(OC(=O)C([H])([H])[H])([H])[H])[H])=C(C(=O)C(F)=C5[H])[H])[H]</smiles> is fluo-4 AM is a cell-permeable calcium indicator that is metabolized by intracellular esterase, leading to a bright green fluorescent signal upon calcium binding. It is also related to or classified as organic molecular entity.
The molecule <smiles>COC1=C(C=C(C=C1)CO)OC</smiles> is a member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 3 and 4 of the phenyl group are substituted by methoxy groups. It has a role as a fungal metabolite. It is a member of benzyl alcohols, a primary alcohol and a dimethoxybenzene.
The molecule <smiles>CC/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)[O-])O)O)O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of resolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin D2.
The molecule <smiles>CSCCC(=O)C(=O)COP(=O)(O)O</smiles> is an oxoalkyl phosphate, an aliphatic sulfide and an alpha-diketone. It is a conjugate acid of a 5-(methylsulfanyl)-2,3-dioxopentyl phosphate(2-). It is a tautomer of a 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate.
The molecule <smiles>C[C@H](/C=C/C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C</smiles> is a 3-oxo steroid that is (22E)-24nor-cholesta-1,4,22-triene substituted by an oxo group at position 3. It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.
The molecule <smiles>[C@@]12([C@@]3([C@]([C@]4([C@](CC3)(C([C@@H](CC4)O)(C)C)[H])C)(C[C@](C1=C)(C(=O)[C@H](C2=O)C)C)[H])C)C(=O)OC</smiles> is protoaustinoid A. It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol .     It is also related to or classified as carboxylic ester . It is also related to or classified as cyclic terpene ketone, terpene lactone, organic heterotetracyclic compound, meroterpenoid.
The molecule <smiles>C[C@@H](C(=O)OCN1C(=O)C2=CC=CC=C2N=N1)N3C(=O)C4CCCCC4C3=O</smiles> is (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoic acid (4-oxo-1,2,3-benzotriazin-3-yl)methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)C</smiles> is any member of the class of menaquinones that is 2-methyl-1,4-naphthoquinone with an unsaturated isoprenoid chain at the 3-position. It has a role as an Escherichia coli metabolite.
The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)/C(=N\\OC)/C1=CSC(=N1)N</smiles> is an amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-alaninamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid. It is an oxime O-ether, a member of 1,3-thiazoles, an amino acid amide and a L-alanine derivative.
The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)/C=C\\[C@@H]([C@@H](/C(=C1)/C)O)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
The molecule <smiles>C1=CC=C(C=C1)C(=O)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide containing a benzamido substituent on nitrogen. An antibacterial/antimicrobial, it is often used in conjunction with sulfathiazole and sulfacetamide as a topical, intravaginal antibacterial preparation. It has a role as an antibacterial drug and an antimicrobial drug. It is a sulfonamide, a member of benzenes and a sulfonamide antibiotic.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\[C@H](CCCCCCCC(=O)O)O</smiles> is a 9-HOTrE consisting of (10E,12Z,15Z)-octadecatrienoic acid in which the 9-hydroxy group has S-configuration. It has a role as a plant metabolite.
The molecule <smiles>O.O.O.O.O.[O-][Se](=O)[O-].[Na+].[Na+]</smiles> is a hydrate that is the pentahydrate form of disodium selenite. It has a role as a nutraceutical. It contains a disodium selenite.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C79 alpha-mycolate having a saturated C26 alpha-branch and a C53 meromycolic chain with a distal cis-double bond and a proximal cis-cyclopropyl function. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolate, a hydroxy fatty acid anion, a monounsaturated fatty acid anion and a very long-chain fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid.
The molecule <smiles>C1(=NC(=NC2=CC=CC=C21)C3=CC=CC=C3)NC=4C=CC=C(NC(C)=O)C4</smiles> is A member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by phenyl and (3-acetamidophenyl)nitrilo groups, respectively. It is also related to or classified as acetamide . It is also related to or classified as quinazolines, substituted aniline, secondary amino compound, aromatic amine.
The molecule <smiles>C1[C@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (6R,7S,8S)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC2=C(C=CC(=C2N=C1)NC(=O)C3=CC=C(O3)CN4C=C(C=N4)Cl)Br</smiles> is N-(5-bromo-8-quinolinyl)-5-[(4-chloro-1-pyrazolyl)methyl]-2-furancarboxamide. It is also related to or classified as organohalogen compound . It is also related to or classified as quinolines.
The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol having two beta-D-glucosyl residues attached at positions O-3 and O-7. It has a role as a plant metabolite. It is a dihydroxyflavone, a beta-D-glucoside, a monosaccharide derivative, a polyphenol and a kaempferol O-glucoside.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-chloro-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#30. It derives from an oscr#30. It is a conjugate acid of an oscr#30-CoA(4-).
The molecule <smiles>CCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.