mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-methyl-1,2-oxazole-4-carboxylic acid with the anilino group of 4-(trifluoromethyl)aniline. The prodrug of teriflunomide. It has the role of antiparasitic agent. It has the role of non-steroidal anti-inflammatory drug. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It has the role of tyrosine kinase inhibitor. It has the role of prodrug. It has the role of hepatotoxic agent. It has the role of EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor. It has the role of pyrimidine synthesis inhibitor. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as isoxazoles . It is also related to or classified as (trifluoromethyl)benzenes.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a phosphatidylcholine 34:2 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (9Z)-hexadecenoyl respectively. It derives from an oleic acid and a palmitoleic acid.
The molecule <smiles>COc1cc(ccc1O)[C@@H](O)CN</smiles> is L-Normetanephrine. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[O-]C(=O)[C@@H](NC(=O)C)CC=1N(C=NC1)C</smiles> is A monocarboxylic acid anion that is the conjugate base of N-acetyl-3-methyl-L-histidine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human blood serum metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O1[C@H](C([O-])=O)[C@H]([C@H](O)[C@H]([C@H]1O)O)O</smiles> is A D-glucopyranuronate that has alpha configuration at the anomeric centre. It is also related to or classified as D-glucopyranuronate .
The molecule <smiles>NC(=O)c1c[n+](ccc1[C@@H](O)C(=O)COP(O)(O)=O)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A nicotinamide dinucleotide consisting of NADP zwitterion lacking the 2'-phsopho group and having a (1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl group at position 4 of the nicotinamide fragment. Its functional parent is NADP zwitterion. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as nicotinamide dinucleotide.
The molecule <smiles>CC1=CC=C(C=C1)CO</smiles> is a methylbenzyl alcohol in which the methyl substituent is para to the hydroxymethyl group. It has a role as a xenobiotic metabolite and a fragrance.
The molecule <smiles>OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1</smiles> is A member of the class of chromanes that is 2,2'-iminodiethanol in which one hydrogen attached to each hydroxy-bearing carbon is replaced by a  6-fluorochroman-2-yl group.  It is also related to or classified as diol . It is also related to or classified as secondary alcohol . It is also related to or classified as organofluorine compound . It is also related to or classified as chromanes, secondary amino compound.
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C</smiles> is a UDP-N-acetylmuramoyl-L-alanine(3-) in which the D-muramoyl fragment has alpha-configuration at its anomeric centre. It is a conjugate acid of an UDP-N-acetyl-alpha-D-muramoyl-L-alaninate(3-).
The molecule <smiles>S1S[C@@]2(NC([C@]1(N(C)C2=O)C(C)C)=O)[C@@H](O)C=3C4=C(C=CC=C4)NC3</smiles> is Phaeosphaone A.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
The molecule <smiles>CCCCCCC/C=C/C(CCCCCCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is 9-hydroperoxy derivative of (10E)-octadecenoic acid. It derives from an oleic acid. It is a conjugate acid of a 9-hydroperoxy-10E-octadecenoate.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)O)O</smiles> is a glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the hydroxy group at position 6 of the beta-D-glucosyl group has been converted to the corresponding acetate. Identified in PMID: 23549747 Fig. S21 peak 4. It is an acetate ester and a glycosyloxyflavone. It derives from a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside]. It is a conjugate acid of a myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-).
The molecule <smiles>CCCCC/C=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 a trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans,trans-deca-2,4-dienoyl-CoA; major species at pH 7.3. It is a 6-saturated-trans,trans-2,4-dienoyl-CoA(4-) and an acyl-CoA(4-). It is a conjugate base of a trans,trans-deca-2,4-dienoyl-CoA.
The molecule <smiles>O[C@@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O</smiles> is A hexaric acid resulting from formal oxidative ring cleavage of allose. It is a conjugate acid of allarate(1-). It is also related to or classified as hexaric acid.
The molecule <smiles>O\C(=C\C=C/C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion comprising cis,cis-muconate substituted at C-2 by a hydroxy group. It is also related to or classified as polyunsaturated dicarboxylic acid dianion .
The molecule <smiles>C1=CN=CC(=C1N)C(=O)O</smiles> is an aminonicotinic acid in which the amino group is situated at position 4 of the pyridine ring. It has a role as a metabolite. It is an aromatic amine, an aminopyridine and an aminonicotinic acid. It derives from a 4-aminopyridine and a nicotinic acid.
The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C</smiles> is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is (20S)-ginsenoside Rg3 in which the hydroxy group at position 20 has been converted to its beta-D-glucopyranoside. It has a role as a vulnerary, a neuroprotective agent, an apoptosis inducer, an anti-inflammatory drug, an immunosuppressive agent and a plant metabolite. It is a ginsenoside, a beta-D-glucoside and a tetracyclic triterpenoid. It derives from a (20S)-ginsenoside Rg3.
The molecule <smiles>C1[C@@H](NCS1)C(=O)O</smiles> is an optically active version of thioproline having D-configuration. It has a role as an antioxidant. It is a thioproline and a D-alpha-amino acid.
The molecule <smiles>CCCCCCC\C=C\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is an icosatetraenoic acid in which the four double bonds are located at positions 5, 8, 10 and 12 (the 5Z,8Z,10E,12E-isomer). It is also related to or classified as icosatetraenoic acid .
The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@@H]4O)O)O)C)CO)O)O)O</smiles> is a branched tetrasaccharide consisting of alpha-D-galactose, alpha-D-mannose and alpha-L-rhamnose residues linked sequentially (1->2) and (1->4), to the mannose residue of which is also linked (1->3) an alpha-D-abequose residue. The structure constitutes a possible epitope of the O-antigen polysaccharide in Salmonella. It has a role as an epitope.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CC#CCCCCC(=O)O</smiles> is a trienoic fatty acid, that is octadecanoic acid containing double bonds at positions 9, 12 and 15 and a triple bond at position 6. Isolated from Dicranum scoparium, it exhibits antibacterial activity and inhibitory activity against arachidonate 15-lipoxygenase. It has a role as a metabolite, an antibacterial agent and an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It is an acetylenic fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a trienoic fatty acid.
The molecule <smiles>C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2</smiles> is an organic anion that is a borate diester derived from a furanose and acts a universal signal molecule mediating intra- and interspecies communication among bacteria. It has the role of autoinducer. It has the role of bacterial metabolite. It is also related to or classified as organic anion.
The molecule <smiles>OCC(O)C(O)=O</smiles> is A trionic acid that consists of propionic acid substituted at positions 2 and 3 by hydroxy groups. It has the role of fundamental metabolite. Its functional parent is propionic acid. It is a conjugate acid of glycerate. It is also related to or classified as trionic acid.
The molecule <smiles>OCCCCCCCCCC=C</smiles> is an alkenyl alcohol that is 1-undecene in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It is also related to or classified as primary alcohol . It is also related to or classified as medium-chain fatty alcohol, alkenyl alcohol.
The molecule <smiles>CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)O)OC)C</smiles> is a sesquiterpenoid with antimicrobial properties. It has a role as an antimicrobial agent. It is a spiro-epoxide, a secondary alcohol and a sesquiterpenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d40:1). It derives from a 14-methylhexadecasphingosine and a tricosanoic acid.
The molecule <smiles>[O-]C(=O)C\C=C/C(=O)C([O-])=O</smiles> is 2-Oxohex-3-enedioate in which the C=C double bond has Z configuration; principal microspecies at pH 7.3. It is also related to or classified as 2-oxohex-3-enedioate .
The molecule <smiles>CCCCC/C=C\\CC(=O)/C=C/C=C/C=C/[C@H](CCCC(=O)O)O</smiles> is a leukotriene consisting of 6-trans-leukotriene B4 having a 12-keto group in place of the 12-hydroxy group. It is a long-chain fatty acid, an oxo fatty acid, a leukotriene and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a 12-oxo-6-trans-leukotriene B4(1-).
The molecule <smiles>CCCCCCCCCC=C</smiles> is an alkene that is undecane containing one double bond located at position 1. It has the role of plant metabolite. It is also related to or classified as alkene .
The molecule <smiles>C1=CC(=C(C(=C1)O)O)O</smiles> is a benzenetriol carrying hydroxy groups at positions 1, 2 and 3. It has a role as a plant metabolite.
The molecule <smiles>C1C=C1</smiles> is a cycloalkene that consists of cyclopropane having a double bond in the ring. The parent of the class of cyclopropenes. It is a cycloalkene and a member of cyclopropenes.
The molecule <smiles>CCCCC\C=C/CC(OO)\C=C\CCCCCCC(O)=O</smiles> is A C18 long-chain hydroperoxy fatty acid having E and Z double bonds at C-8 and C-12, respectively, and a hydroperoxy group at C-10. It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroperoxy polyunsaturated fatty acid .
The molecule <smiles>CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O.Cl</smiles> is a hydrochloride that is the monohydrochloride salt of propafenone. It is a class 1C antiarrhythmic drug with local anesthetic effects, and is used in the management of supraventricular and ventricular arrhythmias. It has a role as an anti-arrhythmia drug. It contains a propafenone(1+).
The molecule <smiles>CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)O)O)/C)C</smiles> is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy group at positions 5, 7, 3' and 4' and a geranyl group at position 6. Isolated from Macaranga tanarius and propolis collected in Okinawa, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones.
The molecule <smiles>[H]C(CC=C([H])C=C([H])C=C([H])CCCCCC(O)=O)=CCCCCC</smiles> is any icosatetraenoic acid with the double bonds at positions 7, 9, 11 and 14. It is also related to or classified as icosatetraenoic acid .
The molecule <smiles>CC1=CC(=C2C(=C1)OC3=C(O2)C4(C5C(=CC(=O)C5(C(=O)C4=C(C3=O)O)C)C)C)O</smiles> is an organic heteropentacyclic compound and polyketide that is 11a,11b-dihydrobenzo[b]cyclopenta[2,3]indeno[4,5-e][1,4]dioxine-6,8,9(8aH)-trione which is substituted by hydroxy groups at positions 1 and 7, and by methyl groups at the 3, 8a, 11 and 11b positions. A cathepsin K inhibitor, it was first isolated from Paecilomyces carneus and subsequently obtained from Aspergillus nidulans cocultivated with a soil-dwelling actinomycete. It has a role as an EC 3.4.22.38 (cathepsin K) inhibitor and a fungal metabolite. It is a polyketide, a member of phenols and an organic heteropentacyclic compound.
The molecule <smiles>Cc1cccc(c1)C1CN(CCc2c1cc(O)c(O)c2Cl)CC=C</smiles> is A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, an allyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substituents at positions 7 and 8. High affinity, selective dopamine D1-like receptor agonist. Ki values are 3.2, 3.1, 186, 66, 335, 1167, 1251 and 1385 nM at recombinant D1, D5, D2, D3, D4, 5-HT2A, alpha1A and alpha1B receptors respectively. Stimulates adenylyl cyclase (EC50 = 65 nM) but not phosphoinositide hydrolysis. Induces extreme arousal and hyperlocomotion following subcutaneous administration in monkeys. It has the role of dopamine agonist. It is also related to or classified as catechols . It is also related to or classified as benzazepine . It is also related to or classified as organochlorine compound . It is also related to or classified as tertiary amino compound.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCC(=O)O)O</smiles> is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of octanedioic acid. It derives from a suberic acid. It is a conjugate acid of an octanedioyl-CoA(5-).
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a triterpenoid saponin that is 19alpha-hydroxyasiatic acid attached to a beta-D-glucopyranosyl residue at position 28 via a glycosidic linkage. It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a monosaccharide derivative, a beta-D-glucoside and a tetrol. It derives from a 19alpha-hydroxyasiatic acid. It derives from a hydride of an ursane.
The molecule <smiles>C=1(C=CC(=CC1)C(C=2C=CC(=CC2)OC)(C)C)O</smiles> is A phenol that is bisphenol A in which one of the phenolic hydrogens has been replaced by a methyl group. Its functional parent is bisphenol A.  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)OC(CO)CO)OO2)OO</smiles> is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin G2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, a prostaglandins G, a peroxol, an olefinic compound, an organic peroxide and a bridged compound. It derives from a prostaglandin G2.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, two L-leucine units, and an L-histidine joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-histidine.
The molecule <smiles>Cc1cccc(c1)C1C[NH+](CCc2c1cc(O)c(O)c2Cl)CC=C</smiles> is an organic cation obtained by protonation of the tertiary amino function of N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol. It is a conjugate acid of N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>OC(=O)[C@@H](NC(=O)C)CC=1N(C=NC1)C</smiles> is an N-acetyl-L-amino acid that is N-acetyl-L-histidine carrying a methyl substituent at position 3 on the imidazole ring. It has the role of human blood serum metabolite. It is a conjugate acid of N-acetyl-3-methyl-L-histidinate. It is also related to or classified as N-acetyl-L-amino acid, L-histidine derivative.
The molecule <smiles>COC1=C2C3=C(C(=O)OC3)C(=O)OC2=C(C(=C1)[O-])C(C=O)C(C=O)O</smiles> is a phenolate anion that is the conjugate base of aflatoxin B1 dialdehyde, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a dialdehyde and a phenolate anion. It is a conjugate base of an aflatoxin B1 dialdehyde.
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O</smiles> is the leukotriene anion that is the conjugate base of leukotriene E4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group. It has the role of human metabolite. It is also related to or classified as dicarboxylic acid anion, leukotriene anion.
The molecule <smiles>CC(C)[C@@H](CC1=CC(=C(C=C1)OC)OCCCOC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N</smiles> is a monomethoxybenzene compound having a 3-methoxypropoxy group at the 2-position and a multi-substituted branched alkyl substituent at the 4-position. It has a role as an antihypertensive agent. It is a monomethoxybenzene and a monocarboxylic acid amide.
The molecule <smiles>Br.Cc1cccc(c1)C1CN(CCc2c1cc(O)c(O)c2Cl)CC=C</smiles> is A hydrobromide salt prepared from N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. High affinity, selective dopamine D1-like receptor agonist. Ki values are 3.2, 3.1, 186, 66, 335, 1167, 1251 and 1385 nM at recombinant D1, D5, D2, D3, D4, 5-HT2A, alpha1A and alpha1B receptors respectively. Stimulates adenylyl cyclase (EC50 = 65 nM) but not phosphoinositide hydrolysis. Induces extreme arousal and hyperlocomotion following subcutaneous administration in monkeys. It has the role of prodrug. It has the role of dopamine agonist. It is also related to or classified as hydrobromide .
The molecule <smiles>C(=C\\C(=O)[O-])\\C(=O)[O-]</smiles> is a C4-dicarboxylate that is the Z-isomer of but-2-enedioate(2-) It has a role as a plant metabolite. It is a butenedioate, a C4-dicarboxylate and a maleate. It is a conjugate base of a maleate(1-).
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@H](C=O)O)[C@@H]([C@@H](C(=O)[O-])O)O)O)O)O)O</smiles> is a carbohydrate acid anion that is the conjugate base of 3-O-beta-D-glucosyl-D-glucuronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-O-beta-D-glucosyl-D-glucuronic acid.
The molecule <smiles>C1(C(=C(NC(=C1[N+](=O)[O-])C)C)C(OC)=O)C=2C(=CC=CC2)C(F)(F)F</smiles> is A pentasubstituted dihydropyridine carrying methoxycarbonyl, 2-(trifluoromethyl)phenyl and nitro substituents at positions 3, 4 and 5 respectively as well as two methyl substituents at positions 2 and 6. It is also related to or classified as methyl ester .  It is also related to or classified as dihydropyridine . It is also related to or classified as C-nitro compound, (trifluoromethyl)benzenes.
The molecule <smiles>C(CS(=O)(=O)[O-])[NH+]=C(N)N</smiles> is zwitterionic form of taurocyamine arising from transfer of a proton from the sulfo to the guanidino group; major species at pH 7.3. It is a tautomer of a taurocyamine.
The molecule <smiles>C1=C(NC(=O)NC1=O)CC(=O)O</smiles> is a monocarboxylic acid comprising uracil having a carboxymethyl substituent at the 6-position. It derives from a uracil and an acetic acid.
The molecule <smiles>CN1CCc2c(cc(O)c(O)c2Cl)C(C1)c1cccc(C)c1</smiles> is A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, a methyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substituents at positions 7 and 8. Dopamine D1-like receptor partial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, producing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine. It has the role of dopamine agonist. It is also related to or classified as catechols . It is also related to or classified as benzazepine . It is also related to or classified as organochlorine compound . It is also related to or classified as tertiary amino compound.
The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(CC[C@@H](C5)O[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[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)O[C@@]1(CCC(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC</smiles> is a steroid saponin that consists of (3beta,22R)-22-methoxyfurostan-3,26-diol attached to a beta-D-glucopyranosyl residue at position 26 and a beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Brunfelsia grandiflora, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It derives from a hydride of a furostan.
The molecule <smiles>S([C@@]1(N(C(=O)[C@](O)([C@H](SC)C=2C3=C(C=CC=C3)NC2)NC1=O)C)C(C)C)C</smiles> is Phaeosphaone C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=C(C=C1O)O)C2=C(C3=C(C=C(C=C3)O)OC2=O)O</smiles> is a hydroxycoumarin that is 4,7-dihydroxy-2H-chromen-2-one substituted by a 2,4-dihydroxyphenyl group at position 3. It is isolated from the roots of Asphodelus microcarpus and exhibits antimicrobial activity against bacteria like Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa and fungal microorganisms like Candida albicans and Botrytis cinerea. It has a role as a metabolite, an antifungal agent and an antibacterial agent. It is a hydroxycoumarin and a polyphenol.
The molecule <smiles>C1=CC=C(C=C1)SC2=CC=C(C=C2)COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl.[N+](=O)(O)[O-]</smiles> is a racemate comprising equimolar amounts of (R)- and (S)-fenticonazole nitrate. Used for the treatment of vaginal candidiasis. It has a role as an antibacterial drug. It is a racemate, an imidazole antifungal drug and a conazole antifungal drug. It contains a (S)-fenticonazole nitrate and a (R)-fenticonazole nitrate.
The molecule <smiles>COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)O</smiles> is a monomethoxyflavone that is the 8-O-methyl derivative of gossypetin. It is a pentahydroxyflavone, a member of flavonols and a monomethoxyflavone. It derives from a gossypetin. It is a conjugate acid of a 3',4',5,7-pentahydroxy-8-methoxyflavon-3-olate.
The molecule <smiles>C[NH+]1CCc2c(cc(O)c(O)c2Cl)C(C1)c1cccc(C)c1</smiles> is an organic cation obtained by protonation of the tertiary amino function of N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol. It is a conjugate acid of N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol. It is also related to or classified as organic cation, ammonium ion derivative.