mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(C=O)[C@@H](C(=O)O)N</smiles> is an aldehydic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-aspartate 4-semialdehyde. It is a tautomer of a L-aspartic acid 4-semialdehyde betaine.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organophosphate oxoanion that is the dianion of alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]2[C@@H](CO)O)O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)N)OC6[C@@H]([C@H](C([C@@H]([C@@H]6O)O)O)O)O)CO)CO)O)CO)O)O)O)O)O)O</smiles> is a glycoside comprising the linear pentasaccharide alpha-Galp(1->3)-beta-Galf-(1->3)-alpha-Manp-(1->3)-alpha-Manp-(1->4)-alpha-GlcpN in (1->6)-linkage with myo-inositol. It is a glycoside and a pentasaccharide derivative. It derives from a myo-inositol.
The molecule <smiles>C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N</smiles> is a 2,6-diaminopimelic acid in which both chiral centres have S configuration. It is a component of bacterial cell wall. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a LL-2,6-diaminopimelate(2-). It is a tautomer of a (2S,6S)-2,6-diaminopimelic acid dizwitterion.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A polyprenyl glucosyl phosphate in which a glucosyl residue is linked to a undecaprenyl group via a diphospho group. It is a conjugate acid of alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate(2-). It is also related to or classified as polyprenyl glucosyl phosphate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)NC(=O)C)O)CO)CO)CO)CO)O)O</smiles> is an amino tetrasaccharide consisting of three alpha-D-acetaminoglucopyranose residues and a D-acetaminoglucose residue joined in sequence by (1->4) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O)O</smiles> is an oligosaccharide sufate consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is an oligosaccharide sulfate, an alpha,beta-unsaturated monocarboxylic acid, an amino disaccharide and an enol.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is an organophosphate oxoanion that is the dianion of alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO</smiles> is A beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-tricosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is tricosanoic acid. Its functional parent is 14-methylhexadecasphingosine. It is also related to or classified as beta-D-glucosylceramide .
The molecule <smiles>C[C@@H]1[C@@H](CC[C@]2([C@H]1CC(=O)C3=C2C(=O)[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C)O)C)O</smiles> is a steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by hydroxy groups at positions 3 and 12, a methyl group at position 4 and oxo groups at positions 7 and 11 (the 3alpha,4alpha,5alpha,12alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an 11-oxo steroid, a 7-oxo steroid, a steroid acid, a 3alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a monocarboxylic acid and a secondary alpha-hydroxy ketone.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC(=O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a hydroxy ketone ascaroside that is ascr#2 in which the hydroxy group at position 2 of the ascarylopyranose moiety has been converted to the corresponding beta-D-glucoside. A metabolite of the nematode Caenorhabditis elegans, it is only weakly dauer inducing, but synergises with ascr#2, ascr#3, and ascr#8 in male attraction. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is a glycosyl glycoside derivative, a methyl ketone and a hydroxy ketone ascaroside. It derives from an ascr#2.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A polyprenyl phospho oligosaccharide that is a trisaccharide consisting of one mannose and two glucose residues linked via a diphospho group to undecaprenol. It is a conjugate acid of alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO</smiles> is A beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-henicosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is henicosanoic acid. Its functional parent is 14-methylhexadecasphingosine. It is also related to or classified as beta-D-glucosylceramide .
The molecule <smiles>CSCC[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CC(=O)N)N</smiles> is a tetrapeptide composed of L-asparagine, L-methionine, L-tryptophan and L-asparagine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-methionine and a L-tryptophan.
The molecule <smiles>[H][C@@]12C\C=C/C[C@]3([H])O[C@]4([H])C[C@]5([H])O[C@]6([H])CC(=O)O[C@@]6([H])C[C@@H](C)C[C@@]5(C)O[C@@]4([H])C[C@H](C)[C@@]3([H])O[C@@]1([H])C\C=C/[C@@]1([H])O[C@@]3(C)C[C@@]4([H])O[C@@]5([H])[C@@H](O)C[C@@H](CC(=C)C=O)O[C@]5([H])C[C@]4([H])O[C@]3([H])CCC[C@]1([H])O2</smiles> is A ciguatoxin comprising a linear sequence of ten trans-fused five-, six-, eight- and nine-membered rings. It is also related to or classified as ciguatoxin.
The molecule <smiles>C(CCCCCN=C(N)N)CCCCN=C(N)N.Cl.Cl</smiles> is a hydrochloride resulting from the reaction of decamethylenediguanidine with 2 mol eq. of hydrogen chloride. It has a role as a hypoglycemic agent, a nephrotoxin and a hepatotoxic agent. It is a hydrochloride and a guanidinium salt. It contains a synthalin A(2+).
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is an organophosphate oxoanion that is the dianion of beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has a role as an antineoplastic agent, an antimetabolite, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor and an EC 2.1.1.45 (thymidylate synthase) inhibitor. It contains a pemetrexed(2-).
The molecule <smiles>C(CSC[C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)[C@@H](C(=O)O)N</smiles> is an S-(5-deoxy-D-ribos-5-yl)-L-homocysteine in which the anomeric centre has beta-configuration. It has a role as an Escherichia coli metabolite. It derives from a L-homocysteine.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](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 polyprenyl phospho oligosaccharide that is a disaccharide consisting of two glucose residues linked via a diphospho group to undecaprenol. It is a conjugate acid of beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>CC(CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O</smiles> is a dimethylxanthine that is 3,7-dihydro-1H-purine-2,6-dione which is substituted at positions 1,3 and 7 by a 5-hydroxyhexyl group, methyl group and methyl group, respectively. It is a secondary alcohol and a dimethylxanthine.
The molecule <smiles>[C@H](C(=O)O)(NC(=O)N)O</smiles> is the (-)-enantiomer of ureidoglycolic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (-)-ureidoglycolate. It is an enantiomer of a (+)-ureidoglycolic acid.
The molecule <smiles>N[C@@H](CO)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-serine. Its functional parent is adenosine 5'-monophosphate. It is a conjugate acid of L-seryl-AMP(1-). It is also related to or classified as purine ribonucleoside 5'-monophosphate, L-serine derivative.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)O)O)O</smiles> is a tetracyclic diterpenoid consisting of sordaricin in which the primary hydroxy hydrogen has been replaced by a 6-deoxy-beta-D-altropyranosyl group. It has a role as a fungal metabolite. It is a tetracyclic diterpenoid, a monosaccharide derivative, a glycoside, an aldehyde, a bridged compound and a 3-oxo monocarboxylic acid. It is a conjugate acid of a 4'-O-demethylsordarin(1-).
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)O)OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)O)O)O)O)CO)O)O)O)O</smiles> is a trisaccharide consisting of beta-D-galactopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. It derives from an isomaltose and an alpha-lactose.
The molecule <smiles>N[C@@H](CO)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of L-seryl-AMP. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC(=O)O</smiles> is a tryptophan derivative resulting from the formal condensation of the alpha-amino group of tryptophan with malonic acid. It is a tryptophan derivative, a dicarboxylic acid and a secondary carboxamide. It derives from a malonic acid.
The molecule <smiles>[H]C(O)=C1N=C(Cc2ccccc2)OC1=O</smiles> is A 1,3-oxazole having benzyl, hydroxymethylene and oxo groups at positions 2, 4 and 5 respectively. It is a conjugate acid of 2-benzyl-4-oxidomethylene-5-oxazolone(1-). It is also related to or classified as gamma-lactone . It is also related to or classified as 1,3-oxazoles.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](C1=O)O)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</smiles> is a UDP-amino sugar having 2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose as the amino sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose(2-).
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O)O</smiles> is a 2-monolysocardiolipinin which the remaining phosphatidyl acyl groups at positions 1 and 1' are specified as linoleoyl while that at position 2' is specified as oleoyl. It derives from a linoleic acid and an oleic acid. It is a conjugate acid of a 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin(2-).
The molecule <smiles>[H]C([O-])=C1N=C(Cc2ccccc2)OC1=O</smiles> is an organic anion that is the conjugate base of 2-benzyl-4-hydroxymethylene-5-oxazolone, arising from deprotonation of the enolic OH group. It is also related to or classified as organic anion.
The molecule <smiles>[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O</smiles> is a myo-inositol tetrakisphosphate having the four phosphate groups placed at the 3-, 4-, 5- and 6-positions. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 3,4,5,6-tetrakisphosphate(8-).
The molecule <smiles>CC(=C[C@@H]1[C@H](C1(C)C)C(=O)O)C</smiles> is a trans-chrysanthemic acid in which both stereocentres have R configuration. It derives from a (R,R)-chrysanthemal. It is a conjugate acid of a (R,R)-chrysanthemate. It is an enantiomer of a (-)-trans-chrysanthemic acid.
The molecule <smiles>[Na+].[H]C([O-])=C1N=C(Cc2ccccc2)OC1=O</smiles> is an organic sodium salt having 2-benzyl-4-oxidomethylene-5-oxazolone as the counterion. It is also related to or classified as organic sodium salt.
The molecule <smiles>CC(CCl)O</smiles> is a secondary alcohol that is isopropanol in which one of the methyl hydrogen atoms is substituted by chlorine. It is an organochlorine compound and a secondary alcohol. It derives from a hydride of a propane.
The molecule <smiles>C1(=C(C(=O)C1=O)[O-])O</smiles> is a carbon oxoanion which is a monoanion obtained by the deprotonation of one of the hydroxy groups of squaric acid. It is a conjugate base of a squaric acid. It is a conjugate acid of a squarate.
The molecule <smiles>O.O.[Cl-].[Cl-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C</smiles> is A hydrate that is the dihydrate form of succinylcholine chloride. It has the role of muscle relaxant. It is also related to or classified as hydrate.
The molecule <smiles>CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2</smiles> is an aromatic ketone that is 3,3-dimethylbutan-2-one in which the methyl groups at positions 1 and 4 are replaced by pyridin-3-yl groups. A steroid 11beta-monooxygenase (EC 1.14.15.4) inhibitor, it is used in the diagnosis of adrenal insufficiency. It has a role as a diagnostic agent, an antimetabolite and an EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor.
The molecule <smiles>C[NH+]1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43</smiles> is an organic cation that is the conjugate acid of tropisetron, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tropisetron.
The molecule <smiles>CC(C)(S)[C@H](C(O)=O)n1ccnc1Cc1ccccc1</smiles> is A monocarboxylic acid that is D-penicillamine in which the amino group has been replaced by a consisting 2-benzyl-1H-imidazol-1-yl moiety. Its functional parent is D-penicillamine.   It is also related to or classified as thiol . It is also related to or classified as imidazoles, monocarboxylic acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>O(C[C@@H](OC(CCCCCCCCCCCCCC(C)C)=O)COC(CCCCCCCCCCCC(C)C)=O)C(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A triacylglycerol 50:2 in which the acyl groups at positions 1, 2 and 3 are specified as linoleoyl, isoheptadecanoyl and isopentadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. It is also related to or classified as triacyl-sn-glycerol . It is also related to or classified as triacylglycerol 50:2 .
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid anion that is the conjugate base of ursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of an ursodeoxycholic acid.
The molecule <smiles>[H][C@]1(N[C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O</smiles> is the penicilloate(2-) species that is the dianion formed from benzylpenicilloic acid by deprotonation of both carboxy groups. It is the major microspecies present at pH 7.3. It is also related to or classified as penicilloate(2-) .
The molecule <smiles>CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C</smiles> is the spiroketal resulting from the formal condensation of 4-tert-butylcyclohexanone with 3-[ethyl(propyl)amino]propane-1,2-diol. An inhibitor of ergosterol synthesis, it is a broad spectrum agricultural fungicide used particularly against powdery mildew in the production of cereals, bananas and grapes. It has a role as a sterol biosynthesis inhibitor, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a dioxolane, a tertiary amino compound and a spiroketal.
The molecule <smiles>CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCC[C@@H]7C[C@H]7OC(=O)N1</smiles> is an azamacrocyclic compound that is a hepatitis C protease inhibitor used in combination with elbasvir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. It has a role as an antiviral drug, a hepatoprotective agent and a hepatitis C protease inhibitor. It is an azamacrocycle, a carbamate ester, a lactam, an aromatic ether, a member of cyclopropanes, a N-sulfonylcarboxamide and a quinoxaline derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O</smiles> is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of triacontan-1-ol. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of a triacontane.
The molecule <smiles>C1[C@H](NC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C(=O)O</smiles> is an indolyl carbohydrate that is cyclodopa in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucosyl residue. It has a role as a mouse metabolite, a rat metabolite and a plant metabolite. It is a beta-D-glucoside, a member of phenols, an indolyl carbohydrate and an indolyl carboxylic acid. It derives from a leucodopachrome.
The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(O)=O</smiles> is A penicilloic acid where the side-chain N-acyl group is specified as phenylacetyl. It has the role of epitope. It is a conjugate acid of benzylpenicilloate(1-). It is a conjugate acid of benzylpenicilloate(2-). It is also related to or classified as penicilloic acid .
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CN)O)O)N</smiles> is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of glycine. It is a purine ribonucleoside 5'-monophosphate and a glycine derivative. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a glycyl-AMP(1-). It is a tautomer of a glycyl-AMP zwitterion.
The molecule <smiles>CC(C)CCCCCCCCCCCC(=O)O</smiles> is a branched-chain saturated fatty acid comprising tetradecanoic (myristic) acid substituted at position 13 by a methyl group. It is a long-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isopentadecanoate.
The molecule <smiles>[Cl-].[Cl-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C</smiles> is A chloride salt in which the negative charge of the chloride ions is balanced by succinylcholine dications. It has the role of muscle relaxant. It is also related to or classified as chloride salt.
The molecule <smiles>[2H]C([2H])(C(=O)O[2H])N([2H])[2H]</smiles> is a deuterated compound that is is an isotopologue of glycine in which all five hydrogen atoms have been replaced by deuterium. It is a deuterated compound and a glycine.
The molecule <smiles>[H][C@]1([NH2+][C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O</smiles> is A penicilloate anion that is the conjugate base of benzylpenicilloic acid arising from zwitterion formation and deprotonation of the remaining carboxy group. It is also related to or classified as penicilloate anion.
The molecule <smiles>C1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\\C3=CC=C(C=C3)OCCO)/CCCl</smiles> is an organochlorine compound that is a selective estrogen receptor modulator; used for treatment of dyspareunia. It has a role as an estrogen receptor modulator, an antineoplastic agent and an anti-inflammatory agent. It is an organochlorine compound, an aromatic ether and a primary alcohol. It derives from a hydride of a stilbene.
The molecule <smiles>[Na+].[H][C@]1([NH2+][C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O</smiles> is an organic sodium salt having benzylpenicilloate as the counterion. It is also related to or classified as organic sodium salt.
The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C</smiles> is a member of the class of pyrazoles that is antipyrine substituted by an acetylamino group at position 4. It is a drug metabolite of metamizole. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyrazoles and a member of acetamides. It derives from an antipyrine.
The molecule <smiles>CCCCC/C=C\\C(/C=C\\CCCCCCCC(=O)O)O</smiles> is a HODE that is linoleic acid carrying a single hydroxy substituent at position 11. It is a HODE and a secondary allylic alcohol. It derives from a linoleic acid. It is a conjugate acid of a (9Z,12Z)-11-hydroxyoctadecadienoate.
The molecule <smiles>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(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)O</smiles> is an undecaprenol where the geometry of the double bonds is specified as (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E). It is also related to or classified as undecaprenols.
The molecule <smiles>CC1=CN=C(C=N1)C(=O)N[C@H]2CCCCC/C=C\\[C@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)OC5=NC6=CC=CC=C6C7=CC=CC=C75)C(=O)NS(=O)(=O)C8CC8</smiles> is an azamacrocycle which is used which is in combination with dasabuvir sodium hydrate, ombitasvir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a hepatitis C protease inhibitor. It is an azamacrocycle, a member of pyrazines, an aromatic amide, an aromatic ether, a lactam, a member of phenanthridines, a member of cyclopropanes and a N-sulfonylcarboxamide.
The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)OP(=O)(O)O)N</smiles> is an alpha-glutamyl phosphate. It is a conjugate acid of a L-alpha-glutamyl phosphate(2-). It is an enantiomer of a D-alpha-glutamyl phosphate.