mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C/C=C/C1=CC(=O)C2=C(O1)C(=C(C=C2C)OC)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a member of the class of chromones that is chromone substituted by a methoxy group at position 7, a methyl group at position 5, a propenyl group at position 2 and a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has been isolated from Aloe vera. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor and a plant metabolite. It is a member of chromones, a C-glycosyl compound and an aromatic ether.
The molecule <smiles>CCOC1=C(C=CC=N1)C(=O)OCC(=O)C2=C(N(C(=C2)C)CC3=CC=CO3)C</smiles> is 2-ethoxy-3-pyridinecarboxylic acid [2-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>COC(=O)C1=C(C=CC(=C1)NC(=O)C2=C(OC(=C2)C3=CC=C(C=C3)C(F)(F)F)C(F)(F)F)N4CCOCC4</smiles> is 2-(4-morpholinyl)-5-[[oxo-[2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-3-furanyl]methyl]amino]benzoic acid methyl ester. It is also related to or classified as furans, aromatic amide.
The molecule <smiles>CN[C@@H](C)Cc1ccc(CCCCCC(O)=O)cc1</smiles> is A monocarboxylic acid comprised of hexanoic acid substituted on C-6 by a 4-[(2S)-2-(methylamino)propyl]phenyl group. It has the role of hapten. Its functional parent is hexanoic acid. Its functional parent is methamphetamine. It is also related to or classified as monocarboxylic acid, secondary amino compound.
The molecule <smiles>CC(C)=CCc1c(oc2c3C=CC(C)(C)Oc3cc(O)c2c1=O)-c1ccc(O)cc1O</smiles> is an extended flavonoid that is flavone substituted by hydroxy groups at positions 5, 2' and 4', a prenyl group at position 3 and a 2,2-dimethyl pyran group across positions 7 and 8. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as trihydroxyflavone, extended flavonoid.
The molecule <smiles>CC(C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O</smiles> is a dihydropterin that is biopterin dihydrogenated at positions 7 and 8. It is a member of biopterins and a dihydropterin.
The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1OC(=O)C)O)(C)C)[H])(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)C</smiles> is 2alpha-acetoxyisomotiol. It has the role of fungal metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>COc1ccc(CN)cc1</smiles> is an  aralkylamino compound that is benzylamine substituted by a methoxy group at the para position. It is also related to or classified as aromatic ether, primary amino compound, aralkylamino compound.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)C</smiles> is an oxysterol that is the 22R-hydroxy derivative of cholesterol. Its functional parent is cholesterol. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 22-hydroxy steroid, oxysterol.
The molecule <smiles>C[C@@H]1CC[C@H](O)\C=C\C(=O)O[C@H](C)[C@@H](O)\C=C\C(=O)O1</smiles> is Clonostachydiol. It has the role of metabolite. It is also related to or classified as macrodiolide.
The molecule <smiles>CC1=CC(=C2C(=C1)OC3=C(C2=O)[C@H](OC(=O)C=C3Cl)C(=O)OC)O</smiles> is an organic heterotricyclic compound that is 5-chloro-10-hydroxy-8-methyl-1H-oxepino[4,3-b]chromene-3,11-dione which is substituted at positions 1, 5, 8, and 10 by methoxycarbonyl, chlorine, methyl, and hydroxy groups, respectively (the 1S enantiomer). Found in Monilia fructicola and in the mycoherbicide Alternaria sonchi. It has a role as a plant metabolite and a fungal metabolite. It is an organic heterotricyclic compound, an organochlorine compound, an epsilon-lactone and a methyl ester.
The molecule <smiles>S(O[C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)(O)(=O)=O</smiles> is A monosaccharide sulfate that is beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding hydrogen sulfate derivative. Its functional parent is beta-D-glucose. It is also related to or classified as monosaccharide sulfate.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(=O)O1)O)C/C=C\\CCCC(=O)[O-])O</smiles> is a thromboxane anion that is the conjugate base of 11-dehydro-thromboxane B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-dehydro-thromboxane B2.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@](C)(CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to two disaccharide units at C-3 and C-20. It has the role of metabolite. It is also related to or classified as sophoroside . It is also related to or classified as diterpene glycoside, disaccharide derivative.
The molecule <smiles>CC1(C)CCCc2c3CC[C@](C)(C=C)[C@H](O)c3c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12</smiles> is Xylopimarane. It has the role of metabolite. It is also related to or classified as O-acyl carbohydrate.
The molecule <smiles>CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC</smiles> is a N-sulfonylurea that is N-carbamoyl-3-(ethylsulfonyl)pyridine-2-sulfonamide substituted by a 4,6-dimethoxypyrimidin-2-yl group at the amino nitrogen atom. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of pyridines, a N-sulfonylurea, a member of pyrimidines, a sulfone and an aromatic ether.
The molecule <smiles>CN(C)c1ccc(cc1)\N=N\c1ccccc1C([O-])=O</smiles> is A benzoate that is the conjugate base of methyl red, obtained by deprotonation of the carboxy group. It is also related to or classified as benzoates.
The molecule <smiles>OC1C(O)C(O)C2OC2C1O</smiles> is an epoxide resulting from the epoxidation of the double bond of a conduritol. Its functional parent is conduritol. It is also related to or classified as cyclitol . It is also related to or classified as epoxide . It is also related to or classified as tetrol.
The molecule <smiles>[H][C@@]12CC[C@](C)(O)[C@]3([H])[C@@H](O)C(=C)[C@](O)([C@@H](O)C[C@@H]1C)[C@]23[H]</smiles> is Stereumin J. It has the role of metabolite. It is also related to or classified as tertiary alcohol .
The molecule <smiles>CCC(=O)[O-]</smiles> is the conjugate base of propionic acid; a key precursor in lipid biosynthesis. It has a role as a human metabolite. It is a conjugate base of a propionic acid.
The molecule <smiles>CC(C)(C)NC(=O)CSC(=NC1=CC=CC=C1F)NC#N</smiles> is N-cyano-N'-(2-fluorophenyl)carbamimidothioic acid [2-(tert-butylamino)-2-oxoethyl] ester. It is also related to or classified as organofluorine compound .
The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](O)[C@H]2O[C@H]2[C@H]1O</smiles> is A conduritol epoxide resulting from the formal epoxidation of the double bond of (-)-conduritol B. Its functional parent is (-)-conduritol B. It is also related to or classified as conduritol epoxide .
The molecule <smiles>[H][C@@]12CC[C@@](C)(O)[C@]3([H])[C@@H](O)C(=C)[C@](O)(C(=O)C[C@H]1C)[C@]23[H]</smiles> is Stereumin I. It has the role of metabolite. It is also related to or classified as cyclohexanones.
The molecule <smiles>CCC(C(=O)[O-])(C(=O)[O-])C(=O)[O-]</smiles> is a tricarboxylic acid trianion obtained by deprotonation of the carboxy groups of 1,1,1-propanetricarboxylic acid. It is a conjugate base of a 1,1,1-propanetricarboxylic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of a 2-acetamido-2-deoxy-beta-D-glucopyranose residue and an alpha-D-galactopyranose residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is N-acetyl-beta-D-glucosamine. Its functional parent is alpha-D-galactose. It is also related to or classified as acetamides, amino disaccharide, glycosylgalactose derivative.
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H]2O[C@H]2[C@@H]1O</smiles> is A conduritol epoxide resulting from the formal epoxidation of the double bond of (+)-conduritol B. It has the role of EC 3.2.1.48 (sucrose alpha-glucosidase) inhibitor. It has the role of EC 3.2.1.10 (oligo-1,6-glucosidase) inhibitor. Its functional parent is (+)-conduritol B. It is also related to or classified as conduritol epoxide .
The molecule <smiles>[H][C@]12CC[C@](C)(O)[C@@]3([H])[C@@H](O)C(=C)[C@@](O)(C(=O)C[C@H]1C)[C@@]23[H]</smiles> is Stereumin H. It has the role of metabolite. It is also related to or classified as cyclohexanones.
The molecule <smiles>CC(=C)[C@H]1CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C)O)C</smiles> is a hopanoid that is hop-22(29)-ene substituted by an acetoxy group at position 3 and a hydroxy group at position 15 (the 3beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a secondary alcohol, a pentacyclic triterpenoid and an acetate ester.
The molecule <smiles>CC1=CC(=C(O1)C)C(=O)NN=CC2=CC=CC=C2</smiles> is 2,5-dimethyl-N-[(phenylmethylene)amino]-3-furancarboxamide. Its functional parent is 3-furoic acid. It is also related to or classified as furoic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A glycosyl alditol derivative consisting of an alpha-L-fucopyranosyl residue, a beta-D-galactopyranosyl residue and D-glucitol joined in sequence by (1->2) and (1->4) glycosidic bonds. Its functional parent is D-glucitol. Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp. It is also related to or classified as glycosyl alditol derivative.
The molecule <smiles>[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C</smiles> is A steroid ester resulting from the formal condensation of the hydroxy group of megestrol with the carboxy group of acetic acid. It is an appetite stimulant used for the treatment of anorexia and cachexia. Also used for birth control and for the treatment of breast cancer. It has the role of antineoplastic agent. It has the role of contraceptive drug. It has the role of synthetic oral contraceptive. It has the role of appetite enhancer. It has the role of progestin. Its functional parent is megestrol.  It is also related to or classified as acetate ester .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 20-oxo steroid, steroid ester.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C=C</smiles> is Pregna-1,4,20-trien-3-one. It has the role of metabolite. It is also related to or classified as corticosteroid hormone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphinato group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0).
The molecule <smiles>[Tb]</smiles> is terbium atom. It is also related to or classified as lanthanoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>CC(C1CC2CCC1C2)NC(=O)COC(=O)C3=C(C=CC(=C3)S(=O)(=O)NC4=CC=C(C=C4)OC)O</smiles> is 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid [2-[1-(3-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] ester. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(O)C(O)\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is A carotenol obtained by formal dihydroxylation across the 15,15'-double bond of beta-carotene. It is also related to or classified as carotenol.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)OC(C)=O</smiles> is rel-(R)-1-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)ethyl acetate. It has the role of metabolite. It is also related to or classified as corticosteroid hormone.
The molecule <smiles>C[C@@]1(C=CC2=C(O1)C=CC(=C2)O)CO</smiles> is a chromenol that is 2H-chromen-6-ol substituted at position 2 by a hydroxymethyl and a methyl group ( the 2R stereoisomer). Isolated from the mycelial culture broth of Daedalea dickinsii, it exhibits tyrosinase inhibitory and radical scavenging activities. It has a role as a metabolite, an EC 1.14.18.1 (tyrosinase) inhibitor and a radical scavenger. It is a chromenol and a primary alcohol.
The molecule <smiles>CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O</smiles> is the (-)-enantiomer of usnic acid. It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a conjugate acid of (-)-usnic acid(2-). It is also related to or classified as usnic acid .
The molecule <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C1OC1\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is an epoxycarotenoid obtained by epoxidation across the 15,15'-double bond of beta-carotene. It is also related to or classified as epoxycarotenoid.
The molecule <smiles>[H][C@@]12CC[C@@]3(C=CC(=O)C=C3C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C=C</smiles> is Carijodienone. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O)O</smiles> is a doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of N-acetyl-D-fucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a N-acetyl-D-fucosaminyl undecaprenyl diphosphate.
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O</smiles> is A glycosylarabinose consisting of beta-D-glucopyranose and alpha-L-arabinopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-glucose. Its functional parent is alpha-L-arabinopyranose. It is also related to or classified as glycosylarabinose.
The molecule <smiles>CCCCC(=O)NC1=NC=C(C=C1)NC(=O)C2=CN=CC=C2</smiles> is N-[6-(1-oxopentylamino)-3-pyridinyl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>O[C@@H]1C=C[C@@H](O)[C@H](O)[C@H]1O</smiles> is A conduritol which has 1R,2S,3S,4R configuration. It is also related to or classified as conduritol .
The molecule <smiles>[H][C@@]12O[C@@]11C[C@H](O)C(C)(C)O[C@@]1([H])C1=C(C2=O)[C@]2([H])[C@H](CCCCC)O[C@H]1[C@]13C(=O)[C@]4([H])O[C@@]44C[C@H](O)C(C)(C)O[C@@]4([H])C1=CO[C@@H](CCCCC)[C@]23[H]</smiles> is Pestaloquinol B. It has the role of metabolite. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O</smiles> is the pyranose form of D-galactose 6-phosphate. It has a role as a metabolite. It is a D-galactose 6-phosphate and a D-hexopyranose 6-phosphate. It is a conjugate acid of a D-galactopyranose 6-phosphate(2-).
The molecule <smiles>OC1=C(C=CC=C1)C1=NC2=C(O1)C=CC=C2</smiles> is A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted by a 2-hydroxyphenyl group at position 2. It has the role of geroprotector. It is also related to or classified as phenols . It is also related to or classified as 1,3-benzoxazoles.
The molecule <smiles>Cl[Pt]Cl</smiles> is A platinum coordination entity consisting of platinum(II) bound to two chlorine atoms. It has the role of reagent. It has the role of catalyst. It is also related to or classified as platinum coordination entity.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)[O-])/C)/C)/C)/C)/C)C</smiles> is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-hexaprenyl-4,5-dihydroxybenzoic acid.
The molecule <smiles>N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is an amino cyclitol glycoside that is 2-deoxystreptamine in which the pro-R hydroxy group is substituted by a 6-dehydro-alpha-D-glucosyl residue. Its functional parent is 2-deoxystreptamine. It is also related to or classified as aldehyde . It is also related to or classified as amino cyclitol glycoside.
The molecule <smiles>[H][C@@]12O[C@@]11C[C@H](O)C(C)(C)O[C@@]1([H])C1=C(C2=O)[C@@]2([H])[C@@H](CCCCC)O[C@@H]1[C@]13C(=O)[C@]4([H])O[C@@]44C[C@H](O)C(C)(C)O[C@@]4([H])C1=CO[C@@H](CCCCC)[C@]23[H]</smiles> is Pestaloquinol A. It has the role of metabolite. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1=C(N(N=C1C)C)/C(=C(\\C#N)/C2=CC=C(C=C2)C(C)(C)C)/O</smiles> is a member of the class of pyrazoles that is cyenopyrafen in which the pivalate ester group has been hydrolysed to give the corresponding enol. It is the active acaricide of the proacaricide cyenopyrafen. It has a role as an agrochemical and an acaricide. It is a nitrile, a member of pyrazoles, an enol and a member of benzenes.
The molecule <smiles>CCOC1=C(C=C(C=C1)C2C(=C(OC3=C2C(=O)NC=N3)N)C#N)OC</smiles> is 7-amino-5-(4-ethoxy-3-methoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>O[C@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A conduritol which has 1S,2R,3R,4S configuration. It is also related to or classified as conduritol .
The molecule <smiles>[H][C@@]12O[C@@]11C[C@H](O)C(C)(C)O[C@@]1([H])C(CO)=C([C@H]2O)\C=C\CCCCC</smiles> is Cytosporin D. It has the role of metabolite. It is also related to or classified as oxanes.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid.
The molecule <smiles>CC1=CC(=C2C=C(NN2)C(=O)NCCC3=CC(=C(C=C3)OC)OC)C(=O)C=C1</smiles> is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an amino cyclitol glycoside that is 2-deoxystreptamine in which the pro-R hydroxy group is substituted by a 6-amino-6-deoxy-alpha-D-glucosyl residue. It has the role of antimicrobial agent. Its functional parent is 2-deoxystreptamine. It is also related to or classified as amino cyclitol glycoside.
The molecule <smiles>C=CCN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O</smiles> is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1, an allyl substituent at position 3 and two hydroxy substituents at positions 7 and 8. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo. It has a role as a dopamine agonist. It is a benzazepine, a member of catechols and a tertiary amino compound. It is a conjugate acid of a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).
The molecule <smiles>CC(\C=C\C=C(C)\C=C\C(=O)[C@]1(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> is Sapotexanthin. It has the role of metabolite. It is also related to or classified as xanthophyll .
The molecule <smiles>CN1C2=C(C=C(C=C2)C=C(C#N)C(=O)NC3=CC=C(C=C3)OC)N(C1=O)C</smiles> is 2-cyano-3-(1,3-dimethyl-2-oxo-5-benzimidazolyl)-N-(4-methoxyphenyl)-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>CC=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 an alk-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylbut-2-enoic acid. Its functional parent is 2-methylbut-2-enoic acid. It is a conjugate acid of 2-methylbut-2-enoyl-CoA(4-).  It is also related to or classified as alk-2-enoyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA.
The molecule <smiles>C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO</smiles> is a member of the class of phenothiazines that is 10H-phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the N-10 position. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist and an anticoronaviral agent. It is an organofluorine compound, a member of phenothiazines and a N-alkylpiperazine. It derives from a hydride of a 10H-phenothiazine.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as (9Z)-hexadecenoyl and (11Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a cis-vaccenic acid and a palmitoleic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC[C@H](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 A very long-chain hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyhexacosanoic acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is (S)-3-hydroxyhexacosanoic acid. It is also related to or classified as hydroxy fatty acyl-CoA, very long-chain fatty acyl-CoA.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H](C(=O)[C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycosyl glycoside which is an intermediate in the breakdown of sucrose. The structure is that of sucrose in which the glucosyl 3-hydroxy group has been reduced to a keto group. It is a glycosyl glycoside and a keto-disaccharide.
The molecule <smiles>C(CS(=O)(=O)[O-])[NH3+]</smiles> is the zwitterion formed from taurine by transfer of a proton from the sulfonyl to the amino group. It is the major species existing at physiological pH. It is a tautomer of a taurine.
The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O)=CC3C)C=C2C(=O)C=4C1=C(O)C(=C(O)C4)C</smiles> is Persiamycin A. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.