mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O</smiles> is the 1-O-phospho derivative of L-fuculose. Its functional parent is L-fuculose. It is a conjugate acid of L-fuculose 1-phosphate(2-). It is also related to or classified as deoxyketohexose phosphate.
The molecule <smiles>CC(=O)ONc1ccc(cc1)-c1ccccc1</smiles> is an N-acetoxyarylamine having 1,1'-biphenyl-4-amine as the arylamine component. Its functional parent is biphenyl-4-amine. It is also related to or classified as N-acetoxyarylamine .
The molecule <smiles>[C@H]1([C@H](C(=O)O[C@H]1[C@@H](C(=O)O)O)O)O</smiles> is a delta-lactone that is D-galactono-1,4-lactone in which the hydroxy group at position 6 has been oxidised to the corresponding carboxylic acid. It is a delta-lactone and an aldarolactone. It derives from a D-galactono-1,4-lactone. It is a conjugate acid of a D-galactaro-1,4-lactone(1-).
The molecule <smiles>CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C</smiles> is A triterpenoid  isolated from Lansium domesticum. It has the role of plant metabolite.  It is also related to or classified as diol . It is also related to or classified as triterpenoid . It is also related to or classified as octahydronaphthalenes.
The molecule <smiles>COc1ccc(cc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> is A monomethoxyflavone that is quercetin methylated at position O-4'. Isolated from Cyperus teneriffae. It has the role of antioxidant. It has the role of metabolite. Its functional parent is quercetin. It is also related to or classified as monomethoxyflavone . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as 7-hydroxyflavonol .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(O)C=3OC(CC(=O)C3C(O)=C2)C4=CC=CC=C4)CO</smiles> is 5,7,8-Trihydroxyflavanone 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=C(C=[N+](C=C1C(=O)[S-])[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=O)[S-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of pyridinium-3,5-bisthiocarboxylic acid mononucleotide; major species at pH 7.3. It is an organophosphate oxoanion and an organic sulfur anion. It is a conjugate base of a pyridinium-3,5-bisthiocarboxylic acid mononucleotide.
The molecule <smiles>C[C@](CO)([C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)([O-])[O-]</smiles> is tetraanion of 4-CDP-2-C-methyl-D-erythritol 2-phosphate arising from deprotonation of phosphate and diphosphate groups; major species at pH 7.3. It is a conjugate base of a 4-CDP-2-C-methyl-D-erythritol 2-phosphate.
The molecule <smiles>c1cc[o+]cc1</smiles> is the simplest member of the class of pyryliums that is pyran with a protonated oxygen. It is also related to or classified as pyryliums.
The molecule <smiles>CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@]1(CC=C(C)C)C(=O)C(C(=O)c1ccc(O)c(O)c1)=C2O</smiles> is guttiferone A, (rel-(+))-. It has the role of metabolite. It is also related to or classified as monoterpenoid.
The molecule <smiles>C1CN(C2=CC=CC=C21)C(=S)NC(=O)C3=CC=CC=C3Br</smiles> is 2-bromo-N-[2,3-dihydroindol-1-yl(sulfanylidene)methyl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)NC2=CC=C(C=C2)O)/C)/C</smiles> is a retinoid obtained by formal condensation of the carboxy group of all-trans retinoic acid and the anilino group of 4-hydroxyaniline. Synthetic retinoid agonist. Antiproliferative, antioxidant and anticancer agent with a long half-life in vivo. Apoptotic effects appear to be mediated by a mechanism distinct from that of 'classical' retinoids. It has a role as an antineoplastic agent and an antioxidant. It is a retinoid and a monocarboxylic acid amide. It derives from an all-trans-retinoic acid.
The molecule <smiles>C1CC1C2=NC(=C(C(=N2)N)Cl)C(=O)[O-]</smiles> is the monocarboxylic acid anion that is the conjugate base of aminocyclopyrachlor formed by loss of a proton from thecarboxy group. It is a conjugate base of an aminocyclopyrachlor.
The molecule <smiles>C(C(COP(=O)([O-])[O-])O)O</smiles> is a polyanionic polymer obtained by global deprotonation of the phosphate OH groups of poly(glycerol phosphate). It has a role as a bacterial metabolite. It is a polyanionic polymer and an organophosphate oxoanion. It is a conjugate base of a poly(glycerol phosphate) macromolecule.
The molecule <smiles>COc1cc2oc(C)cc(=O)c2c(O)c1C</smiles> is eugenitin. It has the role of metabolite. It is also related to or classified as chromones.
The molecule <smiles>S(O)(=O)(=O)C1=CC=C(C=C1)C.O(CC1=CC=CC=C1)C(=O)CN</smiles> is Benzyl glycinate 4-methylbenzenesulfonate salt. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccccc3)=C2O)C1(C)C</smiles> is 6-epi-clusianone, (rel)-. It has the role of metabolite. It is also related to or classified as monoterpenoid.
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)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is a branched amino octasaccharide consisting of a beta-D-galactosyl-(1->4)-D-glucose moiety with the galactosyl residue having an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl group attached at the 3-position and an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl group at the 6-position. It is a glucosamine oligosaccharide and an amino octasaccharide.
The molecule <smiles>C1COCCN1C(=O)CN2C(=O)CSC3=C2C=CC=N3</smiles> is 1-[2-(4-morpholinyl)-2-oxoethyl]-2-pyrido[2,3-b][1,4]thiazinone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=O)C=CC1=NC2=CC=C(C=C2)O</smiles> is a quinone imine obtained by formal condensation of one of the keto groups of benzoquinone with the amino group of 4-hydroxyaniline. It has a role as a dye.
The molecule <smiles>[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A member of the class of anthocyanin chlorides that has pelargonidin 3-O-beta-D-glucoside as the cationic counterpart. It is also related to or classified as anthocyanin chlorides.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C</smiles> is N-[(4R,7R,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)CC2=NC(=CN3C2=NC(=C3O)CC4=CC=C(C=C4)OS(=O)(=O)[O-])C5=CC=C(C=C5)OS(=O)(=O)[O-]</smiles> is a doubly-charged organosulfate oxoanion arising from deprotonation of both sulfo groups of Watasenia luciferin; major species at pH 7.3. It is a conjugate base of a Watasenia luciferin.
The molecule <smiles>CC(C)=CCC[C@@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C(=O)C(C(=O)c1cccc(O)c1)=C2O</smiles> is 6-epi-guttiferone J. It has the role of metabolite. It is also related to or classified as monoterpenoid.
The molecule <smiles>COc1cc(O)c(CC=C(C)C)c(O)c1C(C)=O</smiles> is Preremirol. It has the role of metabolite. Its functional parent is phloroglucinol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O</smiles> is a fluoroalkanoic acid that is perfluorinated heptanoic acid. It has a role as a xenobiotic and an environmental contaminant. It derives from a perfluoroheptane and a heptanoic acid.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS(O)(=O)=O</smiles> is 5beta-scymnol sulfate. Its functional parent is 5beta-scymnol. It is a conjugate acid of 5beta-scymnol sulfate(1-). It is also related to or classified as steroid sulfate.
The molecule <smiles>CCCCCCCCCCCCCCCCC(O)C([O-])=O</smiles> is A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctadecanoic acid (stearic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite. Its functional parent is octadecanoate. It is also related to or classified as 2-hydroxy fatty acid anion 18:0 . It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>C1=CC(=CC=2C(=CNC12)CCN)O</smiles> is A primary amino compound that is the 5-hydroxy derivative of tryptamine. It has the role of neurotransmitter. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is tryptamine.   It is also related to or classified as phenols . It is also related to or classified as monoamine molecular messenger, tryptamines, primary amino compound, hydroxyindoles.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O</smiles> is the D-enantiomer of mannitol. It has a role as an osmotic diuretic, a sweetening agent, an antiglaucoma drug, a metabolite, an allergen, a hapten, a food bulking agent, a food anticaking agent, a food humectant, a food stabiliser, a food thickening agent, an Escherichia coli metabolite and a member of compatible osmolytes.
The molecule <smiles>COc1cc(O)c2c(oc(-c3cccc(Cl)c3O)c(OC)c2=O)c1OC</smiles> is A  dihydroxyflavone that is flavone substituted by a chloro group at position 3', hydroxy groups at positions 5 and 2' and methoxy groups at positions 3, 7 band 8 respectively. It has the role of antifungal agent. It has the role of Aspergillus metabolite. It is also related to or classified as trimethoxyflavone, dihydroxyflavone, monochlorobenzenes.
The molecule <smiles>CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)O</smiles> is a 20-oxo steroid, a 17alpha-hydroxy steroid, a chlorinated steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It has a role as an androgen antagonist. It derives from a hydride of a pregnane.
The molecule <smiles>[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]2(O)C[C@H](O)C2C[C@@H](O)CC[C@]12C</smiles> is (9xi,14xi,25S)-cholestane-3beta,6alpha,8,15alpha,16beta,26-hexol. It has the role of animal metabolite. It has the role of marine metabolite.  It is also related to or classified as 16beta-hydroxy steroid . It is also related to or classified as 3beta-hydroxy steroid .   It is also related to or classified as 15alpha-hydroxy steroid . It is also related to or classified as 8-hydroxy steroid, 6alpha-hydroxy steroid, 26-hydroxy steroid.
The molecule <smiles>[H]C(CC([O-])=O)=CC([O-])=O</smiles> is A pentenedioate that is the dianion obtained by the deprotonation of both the carboxy groups of glutaconic acid. It has the role of human metabolite. It is also related to or classified as pentenedioate.
The molecule <smiles>C=12N(C3=C(C=CC(=C3)C(F)(F)F)SC1C=CC=C2)CCCN4CCN(CCOC(=O)CCCCCCCCC)CC4</smiles> is the prodrug of fluphenazine, an antipsychotic drug used for the symptomatic management of psychosis in patients with schizophrenia. It has the role of phenothiazine antipsychotic drug. It has the role of dopaminergic antagonist. It has the role of prodrug. Its functional parent is fluphenazine. It is also related to or classified as organofluorine compound .   It is also related to or classified as decanoate ester . It is also related to or classified as phenothiazines, N-alkylpiperazine.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-triphosphate(4-) obtained by deprotonation of the triphosphate OH groups of dTTP; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dTTP(3-).
The molecule <smiles>CC(C)=CC[C@H](O)C(\C)=C\C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O</smiles> is 32-hydroxy-ent-guttiferone M. It has the role of metabolite. It is also related to or classified as monoterpenoid.
The molecule <smiles>C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H]2CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O2)O)O)C(=O)O</smiles> is a carbohydrate lactone formed from alpha-Kdo-(2->8)-alpha-Kdo-OAll by lactone formation between the carboxy group of the non-reducing alpha-Kdo residue and O-7 of the alpha-Kdo-OAll residue. It is a carbohydrate lactone and a disaccharide derivative. It derives from an alpha-Kdo-(2->8)-alpha-Kdo. It is a conjugate acid of an alpha-Kdo-(2->8)-alpha-Kdo-OAll(1-) II(1),I(7)-lactone.
The molecule <smiles>COc1c2C[C@H](Oc2c(OC)c2oc(C)c(O)c12)C(C)=C</smiles> is 2S-Isopropenyl-4,8-dimethoxy-5-hydroxy-6-methyl-2,3-dihydrobenzo[1,2-b:5,4-b']difuran. It has the role of metabolite. It is also related to or classified as benzofurans.
The molecule <smiles>COC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)F)O)F)NCC(=O)O</smiles> is a member of the class of xanthenes that is used as a Zn(2+)-selective fluorescent indicator. It has a role as a histological dye, a chelator and a visual indicator. It is a member of xanthenes, a cyclic ketone, an aromatic ether, a member of phenols, an organofluorine compound, a tricarboxylic acid and a substituted aniline.
The molecule <smiles>C[C@@H]1ON(CCC2=CNC=N2)C(=O)[C@H]1NC(=O)C1=CC=CC=C1O</smiles> is A secondary carboxamide resulting from the formal condensation of the of the carboxy group of 2-hydroxybenzoic acid with the primary amino group of (4S,5S)-4-amino-2-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-1,2-oxazolidin-3-one. It is a siderophore isolated from Pseudomonas fluorescens AH2. It has the role of siderophore. It has the role of bacterial metabolite. It is also related to or classified as secondary carboxamide .   It is also related to or classified as phenols . It is also related to or classified as benzamides, imidazoles, isoxazolidinone.
The molecule <smiles>CC[C@H](C)[C@@H](COC(CC1=CC=CC=C1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 2-{[(2S,3S)-2-{[(2R)-2-amino-3-sulfanylpropyl]amino}-3-methylpentyl]oxy}-3-phenylpropanoic acid with the amino group of propan-2-yl (2S)-2-amino-4-(methylsulfonyl)butanoate. It is a farnesyltransferase inhibitor that exhibits anticancer properties. It has the role of geroprotector. It has the role of antineoplastic agent. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is also related to or classified as secondary carboxamide .  It is also related to or classified as ether . It is also related to or classified as thiol . It is also related to or classified as isopropyl ester . It is also related to or classified as sulfone . It is also related to or classified as benzenes.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O</smiles> is 5'-deoxy-5'-fluoroadenosine.  It is also related to or classified as organofluorine compound . It is also related to or classified as adenosines.
The molecule <smiles>CC/C=C\\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</smiles> is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (Z)-hex-3-enoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (Z)-hex-3-enoyl-CoA.
The molecule <smiles>C=12N(C3=C(SC1C=CC=C2)C=CC(=C3)C(F)(F)F)CCCN4CCN(CCO)CC4.Cl.Cl</smiles> is Fluphenazine hydrochloride. It has the role of anticoronaviral agent. It is also related to or classified as phenothiazines.
The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of procyanidin B1. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B1.
The molecule <smiles>C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)O</smiles> is a pentahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3', 4' and 5'. It is a pentahydroxyflavanone, a 3',5'-dihydroxyflavanone and a member of 4'-hydroxyflavanones.
The molecule <smiles>O=C([O-])CCCCC(=O)OCC(CC)CCCC</smiles> is di-2-(ethylhexyl) adipate is hydrolysed to produce mono-2-(ethylhexyl) adipate and 2-ethylhexanol. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F</smiles> is 1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-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>CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3(N2)OO)C[C@@H]([C@@H]([C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O</smiles> is a FADH2 analogue obtained by hydroperoxidation at the C4alpha-position; major species at pH 7.3. It is a flavin adenine dinucleotide and a hydroperoxide. It derives from a FADH2(2-).
The molecule <smiles>COc1c2O[C@@H](Cc2c(OC)c2c(C)coc12)C(C)=C</smiles> is 2S-Isopropenyl-4,8-dimethoxy-5-methyl-2,3-dihydrobenzo-[1,2-b:5,4-b']difuran. It has the role of metabolite. It is also related to or classified as benzofurans.
The molecule <smiles>[H][C@]12CC[C@H](N1C(=O)[C@H](CCCC2)NC(=O)[C@H](C)NC)C(=O)N[C@H](C1=CN(CCCCC2=CC=C(CCCCN3C=C(N=N3)[C@@H](NC(=O)[C@@H]3CC[C@]4([H])CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N34)C3=CC=CC=C3)C=C2)N=N1)C1=CC=CC=C1</smiles> is A potent cell-permeable and bivalent Smac mimetic which binds to XIAP, cIAP-1 and cIAP-2 proteins (Ki = 0.56 nM,  0.31 nM and 1.1 nM, respectively). It induces apoptosis and tumor regression in cancer xenograft models. It has the role of radiosensitizing agent. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as secondary carboxamide . It is also related to or classified as benzenes, organic heterobicyclic compound, triazoles.
The molecule <smiles>O(C(=O)CC/C=C\CCCCC)C</smiles> is formyl 4Z-decenoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@H]2[C@H](C)O[C@@]([H])(O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]3O[C@@H](CCCCC)CCCCCCCCCC(O)=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O</smiles> is Operculinic acid C. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>C1=C[C@H]([C@H](C(=C1)C(=O)O)N)O</smiles> is a 2,3-dihydro-3-hydroxyanthranilic acid in which the stereocentre attached to the amino group has S-configuration, whilst that attached to the hydroxy group has R-configuration. It is an enantiomer of a (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is 2-methoxy-N-[(4S,7S,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)OCCCSC</smiles> is an acetate ester obtained by the formal condensation of the hydroxy group of 3-(methylsulfanyl)propan-1-ol with acetic acid. It has a role as a metabolite. It is an acetate ester and a methyl sulfide. It derives from a 3-methylthiopropanol.
The molecule <smiles>C1[C@@H](NC[C@@H]([NH2+]1)CC2=CC=C(C=C2)O)CC3=CC=C(C=C3)O</smiles> is an ammonium ion derivative resulting from the protonation of one of the amino groups of (S,S)-2,5-di-(p-hydroxybenzyl)piperazine. The major species at pH 7.3. It is a conjugate acid of a (S,S)-2,5-di-(p-hydroxybenzyl)piperazine.
The molecule <smiles>CC1=NC=C(N1CCOC(=O)C2=CC=CC=C2)[N+](=O)[O-]</smiles> is a benzoate ester resulting from the formal condensation of benzoic acid with the hydroxy group of metronidazole. It has a role as an antibacterial drug, an antimicrobial agent, an antiparasitic agent, an antitrichomonal drug and a prodrug. It derives from a metronidazole and a benzoic acid.
The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]3[C@H]4O)[C@H](O)[C@@H]2OC(=O)CCCCCCCCC)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H]1O</smiles> is A resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas. It has the role of metabolite. Its functional parent is trans-cinnamic acid. Its functional parent is jalapinolic acid.     It is also related to or classified as decanoate ester . It is also related to or classified as dodecanoate ester . It is also related to or classified as cinnamate ester, tetrasaccharide derivative, macrocyclic lactone, resin glycoside.
The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)CC4CC4</smiles> is [(8S,9R,10S)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1C2=CC3=C(C(=C2C(OC1=O)CC(=O)N)O)C(=O)C4=C(C3=O)C=CC=C4O</smiles> is an organic heterotetracyclic compound that is 1,8-dihydroxy-9,10-anthraquinone which is substituted at position 2 and 3 by 3-amino-1-hydroxy-3-oxopropyl and carboxymethyl groups, respectively, in which the hydroxy group beta- to the carboxamide has undergone formal condensation with the carboxy group to give the corresponding delta-lactone. Isolated from various strains of Kitasatospora aureofaciens (Streptomyces aureofaciens), it inhibits the growth of Ehrlich ascites carcinoma in vitro. It has a role as a bacterial metabolite and an antineoplastic agent. It is an anthraquinone, a delta-lactone, a primary carboxamide, an organic heterotetracyclic compound and a member of phenols.
The molecule <smiles>COc1c(O)c(C(C)=O)c(OC)c2C[C@H](Oc12)C(C)=C</smiles> is 1-[2,3-Dihydro-6-hydroxy-4,7-dimethoxy-2S-(prop-1-en-2-yl)benzofuran-5-yl]ethanone. It has the role of metabolite. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>COC1=C(C=C(C=C1)C=CC(=O)NC(=S)NNC(=O)CC2=CC=CS2)OC</smiles> is 3-(3,4-dimethoxyphenyl)-N-[[(1-oxo-2-thiophen-2-ylethyl)hydrazo]-sulfanylidenemethyl]-2-propenamide. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>Cc1c(NO)cc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A member of the class of nitrotoluenes that is 4,6-dinitrotoluene bearing an additional hydroxylamino substituent at position 2. It has the role of xenobiotic metabolite. It is also related to or classified as hydroxylamines, nitrotoluene.
The molecule <smiles>CN(C)CCCNC(=O)C[C@@H]1C=C[C@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> is N-[(2S,3R,6R)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.