mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC=C(C=C1)NCC(CO)O</smiles> is a glycol that is a derivative of glycerol in which one of the hydroxy groups is replaced by an anilino group. It is a glycol and a secondary amine. It derives from an aniline and a glycerol.
The molecule <smiles>COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2=O)C=CC(=C3)O)O</smiles> is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 7 and 2' and a methoxy group at position 4'. It has a role as an antibacterial agent and a metabolite. It is a hydroxyisoflavanone, a methoxyisoflavanone and a member of (3R)-2'-hydroxyisoflavanones.
The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@H]1O)C([O-])=O</smiles> is A carbohydrate acid derivative anion arising from deprotonation of the carboxy and 5-hydroxy groups of luteolin 7-O-beta-D-glucosiduronic acid; major species at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>C1(=C(C=C2C(=C1)CC(C2=O)(CC3CC[NH+](CC3)CC4=CC=CC=C4)[H])OC)OC</smiles> is A piperidinium ion resulting from the protonation of amino group of donepezil. It is a conjugate acid of donepezil. It is also related to or classified as piperidinium ion.
The molecule <smiles>C1OC([C@H](COC([C@@H](NC(C2=CC=CC(=C2O)O)=O)COC([C@H]1NC(C3=CC=CC(=C3O)O)=O)=O)=O)NC(C4=C(C(=CC(=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)=O)=O</smiles> is monoglucosyl-enterobactin. Its functional parent is enterobactin. It is also related to or classified as macrotriolide, C-glycosyl compound.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A steroid glucosiduronic that is testosterone carrying a glucosiduronic acid residue at position 17. It has the role of human metabolite. Its functional parent is testosterone. It is a conjugate acid of testosterone 17-O-(beta-D-glucuronide)(1-).   It is also related to or classified as 3-oxo steroid . It is also related to or classified as enone . It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid.
The molecule <smiles>C1C2(CN1CC3=CC=CC=N3)[C@@H]([C@H](N2CC4=CN=CN=C4)CO)C5=CC=CC=C5</smiles> is [(2S,3R)-3-phenyl-6-(2-pyridinylmethyl)-1-(5-pyrimidinylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC5=C4C=6[C@@]7([C@](C[C@@]7(C(CC6C=C5)=C)[H])(C(O)(C)C)[H])[H])[H])C)(CC[C@@]8(O[C@@H](C(O)C=C28)C(C)=C)[H])C</smiles> is Secopenitrem D_120253. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CCC([H])[C@]23CC4C(C[C@]21C)[C@]4(C)C3</smiles> is A sesquiterpene synthesized by a terpene synthase from Artabotrys hexapetalus. It has the role of plant metabolite. It is also related to or classified as sesquiterpene .
The molecule <smiles>CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5C[C@@H]([C@]4([C@@]3([C@H](C[C@H]2C1(C)C)O)C)C)O)C(C)(C)O)C)C</smiles> is a hopanoid that is hopane substituted by an acetoxy group at position 3 and hydroxy groups at positions 7, 15 and 22 respectively (the 3beta,7beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, an acetate ester, a pentacyclic triterpenoid and a triol.
The molecule <smiles>CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CNC3=O)O)O</smiles> is a 5'-deoxyribonucleoside consisting of inosine where the 5'-hydroxy group is substituted by a methylsulfanyl group. It is a member of inosines and a 5'-deoxyribonucleoside. It derives from an inosine.
The molecule <smiles>CC1=C2[C@@]3(CC1)C(C)(C)[C@H](CC[C@H]3C)C2</smiles> is A sesuiterpene synthesized by sesquiterpene synthase from Artabotrys hexapetalus. It has the role of plant metabolite. It is also related to or classified as sesquiterpene .
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=C(C=C3)C(F)(F)F</smiles> is 1-[[(3R,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H]1(O)[C@H](O)O[C@H](CS([O-])(=O)=O)[C@H]([C@@H]1O)O</smiles> is A 6-sulfo-D-quinovose(1-) that has beta configuration at the anomeric centre. It is also related to or classified as 6-sulfo-D-quinovose(1-) .
The molecule <smiles>[C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of testosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.   It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion, androstane conjugate.
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)F)[C@@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4</smiles> is N-[[(3S,9S,10S)-16-[[(4-fluoroanilino)-oxomethyl]amino]-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-methyl-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]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC=C(C(=O)C3C(OC)=C2)C4=CC=C(O)C=C4)CO</smiles> is 3-(4-Hydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C[N+](C)(C)C.[Br-]</smiles> is the bromide salt of tetramethylammonium. It is a bromide salt and a quaternary ammonium salt. It contains a tetramethylammonium.
The molecule <smiles>CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N</smiles> is a dipeptide formed from L-methionine and L-proline residues. It has a role as a metabolite. It derives from a L-methionine and a L-proline.
The molecule <smiles>CS[C@]1(CCN(CC(=O)N2CCC(=CC2)C2=CC=C(C=C2)C2=NN(C)C=N2)C1)C(=O)NC1=CC2=C(NN=C2C2=CN=C(OC(C)C)C=C2)C=C1</smiles> is A member of the class of indazoles that is 1H-indazole substituted by a 6-(propan-2-yloxy)pyridin-3-yl group at position 3 and by a {[(3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)pyrrolidin-3-yl]carbonyl}amino group at position 5. It is a potent and selective inhibitor of ERK1 and ERK2 in vitro (IC50 values of 23.0 nM and 8.8 nM, respectively). The drug is being developed by Merck Sharp & Dohme and is currently in clinical development for the treatment of advanced/metastatic solid tumors. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide .      It is also related to or classified as dihydropyridine . It is also related to or classified as methyl sulfide . It is also related to or classified as aromatic ether, triazoles, indazoles, pyrrolidinecarboxamide, N-alkylpyrrolidine, pyridines.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1=CNC2=C1C=CC=C2</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of indol-3-ylacetic acid. Its functional parent is coenzyme A. Its functional parent is indole-3-acetic acid. It is a conjugate acid of indol-3-ylacetyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>OC1=CC(=CC(O)=C1O)C(OC)=O</smiles> is A gallate ester obtained by the formal condensation of gallic acid with methanol. It exhibits anti-oxidant, anti-tumor, anti-microbial and anti-inflammatory properties. It has the role of antioxidant. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as gallate ester.
The molecule <smiles>[C@H]1(O)[C@@H](O)O[C@H](CS([O-])(=O)=O)[C@H]([C@@H]1O)O</smiles> is A 6-sulfo-D-quinovose(1-) that has alpha configuration at the anomeric centre. It is also related to or classified as 6-sulfo-D-quinovose(1-) .
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 16alpha-hydroxyestrone in which the hydroxy hydrogen at position 16 has been replaced by a beta-D-glucuronyl residue. Its functional parent is 16alpha-hydroxyestrone. It is a conjugate acid of 16alpha-hydroxyestrone 16-O-(beta-D-glucuronide)(1-).  It is also related to or classified as 17-oxo steroid .  It is also related to or classified as phenols . It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, 3-hydroxy steroid.
The molecule <smiles>C1CCC(C1)NC(=O)NC[C@@H]2[C@H]([C@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4</smiles> is 1-cyclopentyl-3-[[(2S,3R,4S)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]urea. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=COC=N3</smiles> is 1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxazolylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A tetrasaccharide derivative consisting of alpha-L-rhamnose, alpha-D-galactose, N-acetyl-alpha-D-glucosamine and alpha-L-rhamnose residues in a linear (1->2, (1->3), (1->3) sequence. It is also related to or classified as glucosamine oligosaccharide, tetrasaccharide derivative.
The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O</smiles> is A branched trisaccharide consisting of D-abequose, D-galactose and D-mannose residues joined via alpha-linkages with mannose at the reducing end. It has the role of epitope. It is also related to or classified as trisaccharide.
The molecule <smiles>CC[C@H](C)[C@H]1C(=O)C(C(=O)N1)C(=O)C</smiles> is a member of the class of pyrrolidin-2-ones that is 5-(butan-2-yl)pyrrolidine-2,4-dione carrying an additional acetyl group at position 3. A mycotoxin produced by various plant pathogenic fungi. It has a role as a mycotoxin, a human urinary metabolite and a protein synthesis inhibitor. It is a methyl ketone, a member of pyrrolidin-2-ones and a beta-diketone. It is a conjugate acid of a tenuazonic acid(1-).
The molecule <smiles>C/C(=C\\CC/C(=C/C(=O)O)/C)/CC[C@@H]1C(O1)(C)C</smiles> is a member of the juvenile hormone family of compounds obtained by formal hydrolysis of the methyl ester group of juvenile hormone III. It is a juvenile hormone, a polyunsaturated fatty acid, an epoxy fatty acid, an olefinic fatty acid and a branched-chain fatty acid. It is a conjugate acid of a juvenile hormone III carboxylate.
The molecule <smiles>O=C1O[C@@H](CC[C@@H](CCCCC(N([C@H]1CC2=CC=C(OCC=C(C)C)C=C2)C)=O)C)CCCCC</smiles> is Melearoride A. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-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>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 16alpha-hydroxyestrone 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is 16alpha-hydroxyestrone.   It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion, estrane conjugate.
The molecule <smiles>C1=CC=C(C=C1)C(CN(CCCOC2=CC=CC(=C2)CC(=O)O)CC=3C=CC=C(C3Cl)C(F)(F)F)C4=CC=CC=C4.Cl</smiles> is GW3965 hydrochloride. It has the role of liver X receptor agonist. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=C)C(OC(=O)CCCCCCC\C=C/CCCCCCCC)C#N</smiles> is 1,3-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-1,3-diol. It is also related to or classified as nitrile . It is also related to or classified as fatty acid ester .
The molecule <smiles>CC1=CN=C2C(=O)NC(=O)N=C2N1C[C@@H]([C@@H]([C@@H](C)O)O)O</smiles> is a pteridine that is lumazine substituted with a 1,5-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol.
The molecule <smiles>C(CC(=O)OC[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of O-succinyl-L-serine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It is an alpha-amino-acid anion and a dicarboxylic acid anion. It is a conjugate base of an O-succinyl-L-serine.
The molecule <smiles>O=C(OCC)C1=C(C=C(/C=C/C)N=C1)/C=C(/C(=O)C)\CC(=O)CCCCC</smiles> is Monasnicotinate B. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>C(CCCCCCCC)CCCCCCC[C@@H](C([O-])=O)O</smiles> is A 2-hydroxyoctadecanoate that has S configuration. The conjugate base of (S)-2-hydroxystearic acid obtained via deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 2-hydroxyoctadecanoate .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S(NC(=O)N1C(N(C(=N1)OC)C)=O)(C2=C(SC=C2C(=O)OC)C)(=O)=O</smiles> is an N-sulfonylurea in which the sulfur atom is attached to a 4-(methoxycarbonyl)-2-methylthiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl group. It is a herbicide used for the selective control of grasses and broadleaf weeds primarily in corn. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor. It has the role of herbicide. It has the role of agrochemical. Its functional parent is thiencarbazone. It is also related to or classified as methyl ester . It is also related to or classified as ether .   It is also related to or classified as N-sulfonylurea . It is also related to or classified as thiophenes, triazoles.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(CC3)C=C(C=C4)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)(CC[C@@]2(C(=O)[C@@H]1O)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 16alpha-hydroxyestrone in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue. Its functional parent is 16alpha-hydroxyestrone. It is a conjugate acid of 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide)(1-).  It is also related to or classified as 16alpha-hydroxy steroid . It is also related to or classified as 17-oxo steroid . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid.
The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])O)I)C(=O)NCCCCCC(=O)O</smiles> is a carboxamide compound having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy--5-iodo-3-nitrophenyl) substituent. It is a monocarboxylic acid, an organoiodine compound, a member of 2-nitrophenols and a N-acyl-amino acid. It derives from a 6-aminohexanoic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> is A branched amino pentasaccharide comprising an acetylated glucosamine residue, a glucose residue and three rhamnose residues, one of which is at the reducing end. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C</smiles> is a carbamate ester and a member of 1-benzofurans. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical.
The molecule <smiles>C(CCCCCC(=O)O)CCCCC(CCCCCCO)O</smiles> is a long-chain fatty acid that is octadecanoic (stearic) acid substituted at positions 12 and 18 by hydroxy groups. It is an omega-hydroxy fatty acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 12,18-dihydroxyoctadecanoate.
The molecule <smiles>CCC(C)c1ccccc1OC(=O)NC</smiles> is A carbamate ester obtained by the formal condensation of 2-sec-butylphenol with methylcarbamic acid. It has the role of herbicide. It has the role of insecticide. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of environmental contaminant. Its functional parent is 2-sec-butylphenol. Its functional parent is methylcarbamic acid. It is also related to or classified as carbamate ester.
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)CNC</smiles> is N-[(3S,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]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@@]([C@@H]([C@H](C2)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@@H]5[C@H]([C@H](O)O[C@H](CO)[C@H]5O)O)O)O[C@@H]3CO)NC(C)=O)O</smiles> is A linear amino pentasaccharide comprising the sequence alpha-Neu5Ac, beta-D-Gal, beta-D-GlcNAc, beta-D-Gal and (at the reducing end) beta-D-Glc linked in sequence (2->3), (1->4), (1->3) and (1->4). It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>[H][C@@]12C[C@@H](O)C(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3</smiles> is the 16alpha-hydroxy derivative of estrone; a minor estrogen metabolite. It has the role of estrogen. It has the role of mouse metabolite. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. Its functional parent is estrone. It is also related to or classified as 16alpha-hydroxy steroid . It is also related to or classified as 17-oxo steroid . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>[H][C@]12C[C@@]3(C)[C@]([H])([C@H](C)CC3)C1=CC(C)(C)C2</smiles> is A linear triquinane sesquiterpene synthesized by a terpene synthase from Streptomyces clavuligerus. It has the role of bacterial metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as organic tricyclic compound.
The molecule <smiles>CC(C(C)O)C(=O)[O-]</smiles> is a hydroxy fatty acid anion that is the conjugate base of 2-methyl-3-hydroxybutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a butyrate. It is a conjugate base of a 3-hydroxy-2-methylbutanoic acid.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(C[C@@H]6O)(C)C)[C@@H](O5)O)O)C)C)(C)C)O</smiles> is a hexacyclic triterpenoid that is an oleanane substituted by an epoxy group between positions 13 and 28 and by hydroxy groups at positions 3, 16, 22 and 28 respectively (the 3beta,16alpha,22alpha stereoisomer). It is isolated from the whole plant of Anagallis arvensis. It has a role as a metabolite. It is a hexacyclic triterpenoid, a cyclic ether, a lactol, a tetrol and a secondary alcohol. It derives from a hydride of an oleanane.
The molecule <smiles>OC(=O)c1ccccc1-c1c2cc(Br)c(O)c(Br)c2oc2c(Br)c(=O)c(Br)cc12</smiles> is A xanthene dye that is fluorescein bearing bromine substituents at positions 2', 4', 5' and 7'. It is a conjugate acid of 2',4',5',7'-tetrabromofluorescein(2-).  It is also related to or classified as organobromine compound . It is also related to or classified as monocarboxylic acid, xanthene dye.
The molecule <smiles>O[C@H]1C=C(C(O)=O)C(=C[C@H]1O)C(O)=O</smiles> is cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid. It is a conjugate acid of cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate(2-). It is also related to or classified as cyclohexadienedicarboxylic acid.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(CC3)C=C(C=C4)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)(CC[C@@]2(C(=O)[C@@H]1O)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is 16alpha-hydroxyestrone.   It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion, estrane conjugate.
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)CCC(F)(F)F</smiles> is N-[[(3R,9S,10R)-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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)N</smiles> is a tripeptide composed of two L-glutamic acid and one L-glutamine units joined by peptide linkages. It derives from a L-glutamic acid and a L-glutamine.
The molecule <smiles>NC(=O)CCCC[NH3+]</smiles> is an organic cation and conjugate acid of 5-aminopentanamide, arising from protonation of the amino group; major species at pH 7.3. It is a conjugate acid of 5-aminopentanamide. It is also related to or classified as organic cation, ammonium ion derivative.