mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1</smiles> is A dihydroxyflavone in which the two hydroxy groups are located at positions 5 and 7. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of hepatoprotective agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It has the role of EC 2.7.11.18 (myosin-light-chain kinase) inhibitor.  It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as dihydroxyflavone.
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=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3</smiles> is a dihydroxyflavanone in which the two hydroxy groups are located at positions 5 and 7. A natural product found in Piper sarmentosum and Cryptocarya chartacea. It has a role as an antioxidant, an antineoplastic agent, a vasodilator agent, a neuroprotective agent and a metabolite. It is a dihydroxyflavanone and a (2S)-flavan-4-one.
The molecule <smiles>C1=CC2=C(C3=NC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C1[N-]2)C6=C(C(=C(C(=C6F)F)F)F)F)C7=C(C(=C(C(=C7F)F)F)F)F)C8=C(C(=C(C(=C8F)F)F)F)F)C=C3)C9=C(C(=C(C(=C9F)F)F)F)F.[Pt+2]</smiles> is a platinum(II) porphyrin compound having four pentafluorophenyl substituents in the 5-, 10-, 15-, and 20-positions. It has a role as a fluorochrome.
The molecule <smiles>Oc1cccc2cc3cccc(O)c3c(O)c12</smiles> is an  anthracenetriol that is anthracene substituted by hydroxy groups at positions 1, 8 and 9. It is also related to or classified as anthracenetriol .
The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CCOCC4</smiles> is [(8R,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(4-oxanylmethyl)-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>C[C@](O)(CC(O)=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 3-hydroxy-3-methylglutaryl-CoA where the 3-hydroxy-3-methylglutaryl component has (S)-configuration. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of (3S)-3-hydroxy-3-methylglutaryl-CoA(5-). It is also related to or classified as 3-hydroxy-3-methylglutaryl-CoA . It is also related to or classified as 3-hydroxy fatty acyl-CoA .
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)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 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (13Z)-3-oxoicosenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (13Z)-3-oxoicosenoyl-CoA.
The molecule <smiles>Brc1c(NC2=NCCN2)ccc2nccnc12</smiles> is brimonidine. It has the role of alpha-adrenergic agonist. It has the role of antihypertensive agent. It has the role of adrenergic agonist.  It is also related to or classified as secondary amine . It is also related to or classified as imidazoles, quinoxaline derivative.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3Br)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP bearing an additional bromo substituent at position 8 on the guanine ring. A membrane permeable cGMP analogue that activates protein kinase G (PKG). It is 4.3-fold more potent than cGMP in activating PKG1alpha and promotes relaxation of tracheal and vascular smooth muscle tissue in vitro. It has a role as a muscle relaxant and a protein kinase G agonist. It is a 3',5'-cyclic purine nucleotide and an organobromine compound. It derives from a 3',5'-cyclic GMP.
The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO</smiles> is LSM-39215. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@H](O)CC(O)=O</smiles> is the S-enantiomer of 3-hydroxybutyric acid; a normal human metabolite, that has been found elevated in geriatric patients remitting from depression. It is a conjugate acid of (S)-3-hydroxybutyrate. It is also related to or classified as 3-hydroxybutyric acid .
The molecule <smiles>COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12</smiles> is A monomethoxyflavone that is quercetin in which the hydroxy group at position 5 is replaced by a methoxy group. It has the role of plant 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>CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)[O-])O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetyl-beta-D-mannosaminouronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-N-acetyl-beta-D-mannosaminouronic acid.
The molecule <smiles>C[C@@]1(CSC(=N1)C2=CC=CC=C2O)C(=O)O</smiles> is a 1,3-thiazole that is 4,5-dihydro-1,3-thiazole-4-carboxylic acid substituted by a 2-hydroxyphenyl group at position 2 and a methyl group at position 4 (the 4S stereoisomer). It is isolated from the culture broth of Streptomyces sp.KCTC9303 and exhibits potent cytotoxic activites against number of tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a monocarboxylic acid, a member of phenols and a member of 1,3-thiazoles.
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> is A macrolide that consists of oxacyclododec-9-ene-2,8-dione bearing four methyl substituents at positions 3, 5, 7 and 11 as well as a hydroxy group at position 4 and an ethyl substituent at position 12. The aglycone of the macrolide antibiotic 10-deoxymethymycin. It has the role of metabolite. It is also related to or classified as macrolide .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCCl</smiles> is A fatty amide obtained by the formal condensation of arachidonic acid with 2-chloroethanamine. It is a potent agonist of the CB1 receptor (Ki = 1.4 nM) and also has a low affinity for the CB2 receptor (Ki = 3100 nM). It has the role of CB2 receptor agonist. It has the role of CB1 receptor agonist. It has the role of neuroprotective agent. Its functional parent is arachidonic acid. It is also related to or classified as secondary carboxamide .  It is also related to or classified as organochlorine compound . It is also related to or classified as fatty amide, synthetic cannabinoid.
The molecule <smiles>COC1=C2C3=CC(=C(C=C3OC2=C(C(=C1)C4=CC=C(C=C4)O)OC)O)O</smiles> is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by methoxy groups at positions 6 and 9, hydroxy groups at positions 2 and 3 and a phenolic group at position 7. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a member of dibenzofurans, a member of catechols and an aromatic ether.
The molecule <smiles>C([C@@H](C(=O)[O-])NC(=O)[C@H]1[C@@H](O1)C(=O)N)[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine; major species at pH 7.3. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It has a role as a bacterial metabolite. It is a tautomer of a 3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine.
The molecule <smiles>CC(O)(CC(O)=O)CC(O)=O</smiles> is A dicarboxylic acid that is glutaric acid in which one of the two hydrogens at position 3 is substituted by a hydroxy group, while the other is substituted by a methyl group. It has been found to accumulate in urine of patients suffering from HMG-CoA lyase (3-hydroxy-3-methylglutaryl-CoA lyase, EC 4.1.3.4) deficiency. It occurs as a plant metabolite in Crotalaria dura. It has the role of antimetabolite. It has the role of EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It has the role of anticholesteremic drug. It has the role of plant metabolite. It has the role of human metabolite. Its functional parent is glutaric acid. It is a conjugate acid of 3-hydroxy-3-methylglutarate(1-). It is also related to or classified as tertiary alcohol . It is also related to or classified as dicarboxylic acid, 3-hydroxy carboxylic acid.
The molecule <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CCCCCCCCC(C)C)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> is Muraminomicin E1. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O([C@@H]1[C@H](OC(O)[C@H](NC(=O)C)[C@H]1O)CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-D-glcopyranose in which the hydroxy groups at positions 4 and 6 have each been converted into the corresponding alpha-L-fucopyranosyl derivative. Its functional parent is alpha-L-Fucp-(1->6)-D-GlcpNAc. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>C1=CN=C(N1)Cl</smiles> is an imidazole compound having a chloro substituent at the 2-position. It is a conjugate base of a 2-chloroimidazolium ion.
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O</smiles> is A glyco-amino acid compound consisting of an N-acetyl-alpha-D-muramoyl group attached to L-alanine via an amide linkage. It has the role of mouse metabolite. It is a conjugate acid of N-acetyl-alpha-D-muramoyl-L-alaninate. It is also related to or classified as N-acetyl-D-muramoyl-L-alanine .
The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a cholanic acid conjugate anion that is the conjugate base of 7-oxotaurodeoxycholic acid, obtained by deprotonation of the sulfonic acid group; major species at pH 7.3. It is a cholanic acid conjugate anion and an organosulfonate oxoanion. It is a conjugate base of a 7-oxotaurodeoxycholic acid.
The molecule <smiles>O([C@@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)C(O[C@@H]([C@H]1O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is D-mannopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivatives. Its functional parent is N-acetyl-beta-D-glucosamine. Its functional parent is D-mannopyranose. Its functional parent is beta-D-GlcpNAc-(1->3)-D-Manp. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>CC(C)/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</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 4-methylpent-2-enoic acid. It is a methyl-branched fatty acyl-CoA, a short-chain fatty acyl-CoA, an alk-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a 4-methylpent-2-enoyl-CoA(4-).
The molecule <smiles>C1CC1C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=NC=CN=C5</smiles> is (6S,7S,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)(C)NC1=NC(=O)NC(=N1)N</smiles> is a diamino-1,3,5-triazine that is 1,3,5-triazin-2-ol substituted by an amino group at position 4 and a tert-butylamino group at position 6. It is metabolite of the herbicide terbutylazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.
The molecule <smiles>C[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 (S)-3-hydroxybutanoyl-CoA. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is (S)-3-hydroxybutyric acid. It is a conjugate acid of (S)-3-hydroxybutanoyl-CoA(4-). It is also related to or classified as 3-hydroxybutanoyl-CoA .
The molecule <smiles>CC(=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 hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylbut-3-enoic acid. It is a short-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> is N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC[NH+]1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C.[Cl-]</smiles> is the anhydrous form of (S)-ropivacaine hydrochloride. It has a role as a local anaesthetic. It contains a (S)-ropivacaine.
The molecule <smiles>[O-]S(=O)(=O)[O-].[Cu+2]</smiles> is a metal sulfate compound having copper(2+) as the metal ion. It has a role as a sensitiser, a fertilizer and an emetic. It contains a copper(2+).
The molecule <smiles>O=C1C2=C(O)C(C3=C4O[C@@](C(=O)OC)([C@H]5OC(=O)C[C@@H]5C)CC(C4=C(O)C=C3)=O)=C(C)C=C2O[C@@](C1)(C(=O)OC)[C@H]6OC(=O)CC6</smiles> is Xylaromanone A. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3C(=C([C@H]4[C@@H](O3)NC5=C(N4)C(=O)NC(=N5)N)[S-])[S-])O)O.O.O.O.[Mo+2]</smiles> is molybdopterin cytosine dinucleotide with coordinated molybdenum. It is a molybdopterin cytosine dinucleotide and a molybdenum coordination entity. It is a conjugate acid of a Mo(V)-molybdopterin cytosine dinucleotide(2-).
The molecule <smiles>COC1=C(O)C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O</smiles> is A polyprenylbenzoquinone that is fumigatin which is substituted by an all-trans-hexaprenyl group at position 6. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It is a conjugate acid of 3-demethylubiquinone-6(1-).  It is also related to or classified as monohydroxy-1,4-benzoquinones . It is also related to or classified as polyprenylbenzoquinone.
The molecule <smiles>O=C1N=C(C=2C=CC=CC2)C(=NN1CC(O)=NC=3C=C(OC)C=C(OC)C3)C4=CC=CC=C4</smiles> is hAChE-IN-8. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H](CCCC(C)C)COS(=O)(=O)O</smiles> is the (S)-enantiomer of 2,6-dimethylheptyl hydrogen sulfate. It is a conjugate acid of a (2S)-2,6-dimethylheptyl sulfate. It is an enantiomer of a (2R)-2,6-dimethylheptyl hydrogen sulfate.
The molecule <smiles>CCCCCC</smiles> is an unbranched alkane containing six carbon atoms. It has a role as a non-polar solvent and a neurotoxin. It is an alkane and a volatile organic compound.
The molecule <smiles>CC1=CC(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a dinitrotoluene in which the methyl group is meta to one of the nitro groups and para to the other. A uellow crystalline compound that is virtually insoluble in water but dissolves in most organic solvents. It has a role as an explosive.
The molecule <smiles>C1COCCC1CN2[C@@H]([C@@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO</smiles> is [(2S,3S)-2-(hydroxymethyl)-1-(4-oxanylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-pyridin-4-ylmethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1CC[N+]2(C1)[C@@H]3CC[C@H]2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(diphenyl)acetic acid with the hydroxy group of (1S,3R,5R)-3-hydroxy-8lambda(5)-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium. Its chloride salt is used to treat overactive bladder. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a carboxylic ester, an azabicycloalkane, a tertiary alcohol and a quaternary ammonium ion.
The molecule <smiles>C1[C@H](N=C(S1)N)C(=O)O</smiles> is a 2-amino-Delta(2)-thiazoline-4-carboxylic acid that has R configuration. It is an enantiomer of a D-2-amino-Delta(2)-thiazoline-4-carboxylic acid. It is a tautomer of a L-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion.
The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](OC[C@@H]1O)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is alpha-L-arabinopyranose which has been glycosylated at positions 2 and 3 by alpha-L-arabinopyranosyl and beta-D-glucopyrnaosyl groups, respectively. Its functional parent is beta-D-Glcp-(1->3)-alpha-L-Arap. It is also related to or classified as trisaccharide.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside consisting of (S)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring. Its functional parent is (S)-prunasin. It is also related to or classified as beta-D-glucoside .   It is also related to or classified as nitrile . It is also related to or classified as cyanogenic glycoside, monosaccharide derivative.
The molecule <smiles>C1CN(CCC1C2=CC=NC=C2)C(=O)C3=NOC(=C3)COC4=CC=CC(=C4)C(F)(F)F</smiles> is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(3-trifluoromethylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines and an organofluorine compound.
The molecule <smiles>CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)OC(=O)[C@@H](C)[C@H](C)O)O[C@@H]5[C@H]([C@@H]([C@H](O[C@H]5O1)C)O)O)CO)O)CO)O)OC(=O)[C@@H](C)CC</smiles> is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a resin glycoside, a tetrasaccharide derivative and a macrocyclic lactone. It derives from a jalapinolic acid.
The molecule <smiles>C1=CC=C(C(=C1)N)F</smiles> is a derivative of aniline in which the hydrogen at position 2 has been substituted by fluorine. It is used as a pharmaceutical intermediate It is a primary arylamine and a fluoroaniline.
The molecule <smiles>O[C@H](CS(O)(=O)=O)C(O)=O</smiles> is (S)-3-sulfolactic acid. It is a conjugate acid of (S)-3-sulfonatolactate(2-). It is also related to or classified as 3-sulfolactic acid .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4</smiles> is 1-[[(3S,9R,10S)-16-[[anilino(oxo)methyl]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]-3-cyclohexyl-1-methylurea. 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)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl</smiles> is a member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to the nitrogen is substituted by a 4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl group. An antifungal agent, it is used as its nitrate salt in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans. It is a member of imidazoles, an aryl sulfide, a dichlorobenzene, a member of monochlorobenzenes, an imidazole antifungal drug and a conazole antifungal drug. It is a conjugate base of a butoconazole(1+).
The molecule <smiles>CCCC[N+](CCCC)(CCCC)CCCC.[Cl-]</smiles> is an organic chloride salt comprising of a tetrabutylammonium cation and chloride anion. It is a tetrabutylammonium salt and an organic chloride salt.
The molecule <smiles>CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(C(CCC2(C)C)(O)O)C)/C)/C</smiles> is a member of the class of carotenone that is echinenone carrying two additional hydroxy substituents at position 4'. It is a carotenone and an enone. It derives from an echinenone.
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A beta-D-Galp-(1->6)-D-Galf in which the carbon bearing the anomeric hydroxy group has beta configuration. It is also related to or classified as beta-D-Galp-(1->6)-D-Galf . It is also related to or classified as galactooligosaccharide.
The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](ONc2ccc(cc2)-c2ccccc2)O[C@@H]([C@H]1O)C(O)=O</smiles> is A glucosiduronic acid that is the O-glucuronide of N-hydroxy-4-aminobiphenyl. Its functional parent is biphenyl-4-amine. It is also related to or classified as glucosiduronic acid.
The molecule <smiles>CC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lactic acid. It derives from a rac-lactic acid. It is a conjugate acid of a lactoyl-CoA(4-).
The molecule <smiles>CC1=CC(OC1=O)O/C=C/2\\C3CC4=CC=CC=C4C3OC2=O</smiles> is an indenofuran that is (3E)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one which is substituted at position 3 by a ({[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene) group. It is an indenofuran and a synthetic strigolactone.
The molecule <smiles>CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CC(I)=C(O)C(I)=C1)C(O)=O</smiles> is A dipeptide composed of N-acetyl-L-phenylalanine and 3,5-diiodo-L-tyrosine joined together by a peptide linkage. It is a synthetic substrate for pepsin. Its functional parent is 3,5-diiodo-L-tyrosine. Its functional parent is N-acetyl-L-phenylalanine. It is also related to or classified as dipeptide .
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside compound having 5-bromouracil as the nucleobase. It has a role as an antineoplastic agent and an antimetabolite.
The molecule <smiles>C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN</smiles> is a glutamic acid derivative in which one of the amino hydrogens of glutamic acid has been replaced by a 4-amino-1-carboxybutyl group. It has a role as a plant metabolite. It is a glutamic acid derivative, an ornithine derivative, a tricarboxylic acid and a non-proteinogenic alpha-amino acid.
The molecule <smiles>CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O</smiles> is an N-acetyl-L-amino acid that is L-arginine in which one of the hydrogens attached to the nitrogen is replaced by an acetyl group. It has a role as a human metabolite. It is a conjugate acid of a N(alpha)-acetyl-L-argininate.