mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino tetrasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc in which the hydroxy group at position 3 of the mannosyl group has been glycosylated by an alpha-D-mannopyranosyl residue. It is also related to or classified as alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C</smiles> is a pentacyclic triterpenoid that is (9beta)-24-methylene-9,19-cyclolanostane which carries a hydroxy group at position 3beta. It is isolated from several plant species including Euphorbia, Epidendrum, Psychotria and Sideritis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a 3beta-hydroxy steroid. It derives from a hydride of a cycloartane.
The molecule <smiles>C1C(NCCCN(CCCCN[C@@H]1C=2C=CC=CC2)C(/C=C/C=3C=CC=CC3)=O)=O</smiles> is A spermidine alkaloid that is isolated from Maytenus heterophylla and Maytenus senegalensis. It has the role of plant metabolite. 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 lactam .  It is also related to or classified as enamide . It is also related to or classified as spermidine alkaloid.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O</smiles> is a pyrimidine ribonucleoside 5'-tetraphosphate compound having 5'-uridinyl residues at the P(1)- and P(4)-positions. It has a role as a P2Y2 receptor agonist and a mouse metabolite. It is a pyrimidine ribonucleoside 5'-tetraphosphate and a uridine 5'-phosphate.
The molecule <smiles>CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2C[S@@](=O)C3=C(C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC2=O)CC(=O)N)O)[C@@H](C)[C@H](CO)O)C5=C(N3)C=C(C=C5)O</smiles> is a heterodetic cyclic peptide consisting of eight amino acid residues and containing a thioether bridge between a cysteine and a tryptophan residue. It is found in a number of poisonous mushrooms, including Amanita phalloides (the death cap), Galerina marginata, and and Conocybe filaris. It has a role as a mycotoxin and an EC 2.7.7.6 (RNA polymerase) inhibitor.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C(=O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)N)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)O)[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H](CO1)N)O)O)O)(C(=O)O)O)[C@@H](CO)O)O)O</smiles> is an oligosaccharide derivative that is a undecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 13 lipopolysaccharide (LPS) core region. Structural variations can occur: the alpha-LD-Hep substituent linked (1->7) to alpha-LD-Hep6PEtn may be further substituted (1->7) by a beta-D-GalAN residue; if so, then the [alpha-LD-Hep-(1->2)-alpha-DD-Hep branch linked (1->2) to alpha-D-GalA may be absent.
The molecule <smiles>C(=O)(OCC1=CN=CC=C1)NCC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3N)F</smiles> is A member of the class of benzamides that is entinostat in which the hydrogen that is para to the nitrogen of the benzamide moiety has been replaced by a fluorine. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. Its functional parent is entinostat.      It is also related to or classified as monofluorobenzenes . It is also related to or classified as benzamides, carbamate ester, pyridines, substituted aniline, primary amino compound.
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)OC)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-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-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>ON(O)[C@@H](Cc1ccc(O)cc1)C(O)=O</smiles> is N,N-dihydroxy-L-tyrosine. It is a conjugate acid of N,N-dihydroxy-L-tyrosinate. It is also related to or classified as L-tyrosine derivative, N,N-dihydroxy-alpha-amino acid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)N[C@H](C(=O)[O-])O</smiles> is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-tetradecanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-tetradecanoyl-(2S)-hydroxyglycine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is tetracosanoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
The molecule <smiles>C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2,5-bis(2,2,2-trifluoroethoxy)benzoic acid with the primary amino group of piperidin-2-ylmethylamine. An antiarrhythmic agent used (in the form of its acetate salt) to prevent and treat tachyarrhythmia (abnormal fast rhythm of the heart). It has a role as an anti-arrhythmia drug. It is a monocarboxylic acid amide, a member of piperidines, an organofluorine compound and an aromatic ether. It is a conjugate base of a flecainide(1+).
The molecule <smiles>[H][C@@]12C[C@]3(O)C4=CC=CC=C4N([C@]3([H])N1C(=O)[C@H](CC1=C(NC3=C1C=CC=C3)C(C)(C)C=C)NC2=O)C(C)(C)C=C</smiles> is an indole alkaloid isolated from Penicillium simplicissimum. It exhibits insecticidal activity. It has the role of insecticide. It has the role of Penicillium metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as organic heterotetracyclic compound, indole alkaloid, olefinic compound.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)N</smiles> is a nucleoside 5'-diphosphate(3-) arising from deprotonation of all three diphosphate OH groups of adenosine 5'-diphosphate (ADP); major species present at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate base of an ADP and an ADP(2-).
The molecule <smiles>COC1=C(C=CC(=C1)C=C2C(=O)N=C(S2)NC3=CC=CC=N3)O</smiles> is 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(2-pyridinylamino)-4-thiazolone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC1(CC2=C(C(=O)C1)SC(=N2)NC(=O)CN3C(=O)CCC3=O)C</smiles> is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2,5-dioxo-1-pyrrolidinyl)acetamide. 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(=C1)C(=O)/C=C\\C=C(/C(=O)O)\\[O-])[O-]</smiles> is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phenol groups of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(OCC(O)COP(=O)(OC[C@H](O)COC(=O)CCCCCCC/C=C\\CCCCCCCC)O)O</smiles> is a 2,2'-dilyso cardiolipin in which both of the phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1,1'-dioleyl 2,2'-dilysocardiolipin(2-).
The molecule <smiles>C1C(=NC(=O)N1/N=C/C2=NC=C(O2)C3=CC=C(C=C3)Br)[O-]</smiles> is the organic anion resulting from the removal of a proton from the hydrogen-bearing nitrogen atom of azumolene. It is a conjugate base of an azumolene.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)C(=O)[O-])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 trianion of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid arising from deprotonation of carboxylic acid and diphosphate functions. It is a conjugate base of an UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid.
The molecule <smiles>C[C@@H]1CC=CCCC(=O)N[C@@H](CC(=O)O1)C2=CC=CC=C2</smiles> is LSM-36767. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> is A trihydroxyflavone that is  apigenin substituted by a methoxy group at position 3. It has the role of plant metabolite. Its functional parent is apigenin. It is also related to or classified as monomethoxyflavone . It is also related to or classified as trihydroxyflavone.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)NC(=O)C)O)CO)O)O)O</smiles> is a branched amino heptasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->4), to each N-acetyl-beta-D-glucosamine residue of which is also linked (1->4) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[Cl-].COC(=O)CCc1ccc(OCC(O)C[NH2+]C(C)C)cc1</smiles> is the hydrochloride salt of esmolol.  A cardioselective and short-acting beta1 receptor blocker with rapid onset but lacking intrinsic sympathomimetic and membrane-stabilising properties, it is used in the management of supraventricular arrhythmias, and for the control of hypertension and tachycardia during surgery. It has the role of beta-adrenergic antagonist. It has the role of anti-arrhythmia drug. It is also related to or classified as hydrochloride.
The molecule <smiles>CCN(CCO)CCO</smiles> is A aminodiol that is diethanolamine in which the amino hydrogen has been replaced by an ethyl group. It is a metabolite of nitrogen mustards. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. It has the role of rat metabolite. Its functional parent is ethanolamine. It is also related to or classified as primary alcohol . It is also related to or classified as aminodiol, tertiary amino compound.
The molecule <smiles>C(CCCN=C=O)CCN=C=O</smiles> is a diisocyanate compound with the two isocyanates linked by a hexane-1,6-diyl group. It has a role as a hapten and an allergen.
The molecule <smiles>CCCCCCCC/C=C/CCCCCCCCC(=O)O</smiles> is a monounsaturated fatty acid that is nonadecanoic acid with a double bond at position 10. It has a role as a human metabolite. It is a long-chain fatty acid, a monounsaturated fatty acid and a straight-chain fatty acid. It is a conjugate acid of a 10-nonadecenoate.
The molecule <smiles>C[C@H](/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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxochola-4,22-dien-24-oic acid. It is a conjugate acid of a 3-oxochola-4,22-dien-24-oyl-CoA(4-).
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is A GDP-L-galactose having beta-configuration at the anomeric centre of the L-galactose fragment. It is a conjugate acid of GDP-beta-L-galactose(2-). It is also related to or classified as GDP-L-galactose .
The molecule <smiles>[C@@H]1([C@H]([C@H](OC([C@@H]1O)O)C(=O)[O-])O)O</smiles> is a carbohydrate acid anion that is the conjugate base of D-galactopyranuronic acid, obtained by deprotonation of the carboxy group. It has a role as a plant metabolite. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a D-galactopyranuronic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycosphingolipid identical with alpha-galactosylceramide (alpha-GalCer) with the exception of the replacement of the C-2 carbonyl oxygen on the acyl chain with a sulfur atom. It has a role as an antigen. It is a thiocarboxamide and a glycosphingolipid. It derives from a 1-O-(alpha-D-galactosyl)-N-hexacosanoylphytosphingosine.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a flavanone glycoside that is (+)-taxifolin substituted by an alpha-L-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-L-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an alpha-L-arabinopyranose and a (+)-taxifolin.
The molecule <smiles>CCOC(=O)O[C@H](C)[C@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC</smiles> is an alkaloid, a methyl ester and an organic heteropentacyclic compound. It has a role as a metabolite.
The molecule <smiles>C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-threonine with the amino group of L-lysine. Its functional parent is L-threonine. Its functional parent is L-lysine. It is also related to or classified as dipeptide .
The molecule <smiles>C1=CC(=C(C(=C1)Cl)COCCOCCCCCC[NH2+]C[C@@H](C2=CC(=C(C=C2)O)CO)O)Cl</smiles> is an organic cation that is the conjugate acid of vilanterol, obtained by protonation of the secondary amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a vilanterol.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is an L-talofuranose in which the anomeric carbon has alpha configuration. It is also related to or classified as L-talofuranose .
The molecule <smiles>C1=CC2=C(C(=O)N=C2C=C1)C3=C(NC(=C3)C4=CNC5=C4C=C(C=C5)O)O</smiles> is a member of the class of hydroxyindoles resulting from the formal oxidative coupling between the 3-position of 1,3-dihydro-2H-indol-2-one and the 3-position of 1,3-dihydro-2H-pyrrol-2-one, which is substituted at the 5 position by a 5-hydroxy-1H-indol-3-yl group, where the newly-formed double bond has E configuration. It is a purple chromobacterial pigment that has antibacterial, antifungal, antiprotozoan, and anticancer properties. It has a role as a bacterial metabolite, an antineoplastic agent, an apoptosis inducer, an antibacterial agent and an antifungal agent. It is a member of hydroxyindoles, a member of pyrroles, a member of oxindoles and an olefinic compound. It derives from a proviolacein.
The molecule <smiles>C[C@@H]1CC2=C(CCC(=O)C2)[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O</smiles> is estran-3-one with a double bond between positions 5 and 10, and bearing both an ethynyl group and a hydroxy group at position 17 (R-configuration). A synthetic steroid hormone drug which acts as an agonist at all five type I steroid hormone receptors, it is used in the prevention of postmenopausal osteoporosis and for treatment of endometriosis. It has a role as a hormone agonist and a bone density conservation agent. It is a 17beta-hydroxy steroid and a terminal acetylenic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O</smiles> is a ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid.
The molecule <smiles>C1=CC(=CC=C1C(=O)O)O</smiles> is a monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring. It has a role as a plant metabolite and an algal metabolite. It is a conjugate acid of a 4-hydroxybenzoate.
The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is A beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is also related to or classified as beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-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-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@H](Cc1ccc(F)cc1)[C@H](c1ccc(cc1)C#N)n1cncn1</smiles> is A triazole that is benzonitrile substituted by a (1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4. It has the role of epitope. Its functional parent is benzonitrile. 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 triazoles.
The molecule <smiles>C1(=C(O)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)O)=O)=O)O</smiles> is A pyrimidine 2'-deoxyribonucleoside having 5,6-dihydroxyuracil as the nucleobase. It has the role of Mycoplasma genitalium metabolite. Its functional parent is 2'-deoxyuridine. It is also related to or classified as pyrimidine 2'-deoxyribonucleoside.
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)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9S,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]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](/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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3beta-hydroxychola-5,22-dien-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxychola-5,22-dien-24-oyl-CoA.
The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N</smiles> is a diaminopyridine that is 2,6-diaminopyridine substituted at position 3 by a phenylazo group. A local anesthetic that has topical analgesic effect on mucosa lining of the urinary tract. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. It has a role as a local anaesthetic, a non-narcotic analgesic, a carcinogenic agent and an anticoronaviral agent. It is a diaminopyridine and an azo compound. It is a conjugate base of a phenazopyridine(1+).
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C</smiles> is a 11alpha-hydroxy steroid that is pregn-4-ene-3,20-dione substituted by a hydroxy group at position 11. It is an 11alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 20-oxo steroid. It derives from a progesterone.
The molecule <smiles>N[C@@H]([C@@H](O)C(O)=O)C(O)=O</smiles> is (3R)-3-hydroxy-L-aspartic acid. It is a conjugate acid of (3R)-3-hydroxy-L-aspartate(2-). It is a conjugate acid of (3R)-3-hydroxy-L-aspartate(1-). It is also related to or classified as 3-hydroxy-L-aspartic acid .
The molecule <smiles>O=C1C2=C(O)C=CC3=C2C(=C4C5=C(C(O)=CC=C5)[C@@H]([C@@H]([C@@H]34)OC)OC)CC1</smiles> is 6bS, 7R, 8S)-7-methoxy-4, 8, 9-trihydroxy-1, 6b, 7, 8-tetrahydro-2H-benzo[j]fluoranthen-3-one. It is also related to or classified as phenylpropanoid.
The molecule <smiles>COC1=CC(=C(C=C1)C=CC(=O)NC2=NCCS2)OC</smiles> is N-(4,5-dihydrothiazol-2-yl)-3-(2,4-dimethoxyphenyl)-2-propenamide. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CCCN=C(N)N)N)O)N</smiles> is an L-arginyl ester obtained by formal condensation of the carboxy group of L-arginine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-arginine ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>C1CN(CC=C1C2=CC(=CC=C2)C(F)(F)F)CCC3=CC4=CC=CC=C4C=C3</smiles> is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine which is substituted on the nitrogen by a 2-(2-naphthyl)ethyl group and at position 4 by a m-trifluoromethylphenyl group. It has a role as a serotonergic agonist. It is a tertiary amino compound, a tetrahydropyridine, a member of naphthalenes and a member of (trifluoromethyl)benzenes.
The molecule <smiles>C[NH+](C)CCC[C@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F</smiles> is a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium resulting from the protonation of the tertiary amino group of (R)-citalopram. It is a conjugate acid of a (R)-citalopram. It is an enantiomer of an escitalopram(1+).
The molecule <smiles>C(=O)(C(=O)O)NC(=O)N</smiles> is a 2-oxo monocarboxylic acid that is amino(oxo)acetic acid substituted by a carbamoylamino group at the nitrogen atom. It has a role as an Escherichia coli metabolite. It is a 2-oxo monocarboxylic acid and a member of ureas. It is a conjugate acid of an oxalurate.
The molecule <smiles>[C@]123[C@@]([C@]4(CC[C@]5([C@]([C@@]4(C[C@H]1O2)[H])(CC[C@@]5([C@H](C)[C@@]6(OC(=O)C(=C(C6)C)CO)[H])O)[H])C)[H])(C(=O)C=C[C@@H]3O)C</smiles> is 17alpha-hydroxywithaferin A.  It is also related to or classified as primary alcohol . It is also related to or classified as delta-lactone .  It is also related to or classified as secondary alcohol .   It is also related to or classified as enone . It is also related to or classified as epoxy steroid, 17alpha-hydroxy steroid, 27-hydroxy steroid, ergostanoid, 4-hydroxy steroid, withanolide.
The molecule <smiles>S(CCC(N)C(O)=O)(C)(=O)=O</smiles> is A methionine derivative in which the sulfur has been oxidised to the corresponding sulfone.  It is also related to or classified as sulfone . It is also related to or classified as methionine derivative, non-proteinogenic alpha-amino acid.