mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCC/C(=C\\CCCCCCCC(=O)O)/[N+](=O)[O-]</smiles> is a nitro fatty acid that is (9E)-octadec-9-enoic (elaidic) acid substituted by a nitro group at position 10. It has a role as a human metabolite. It is a long-chain fatty acid, a nitro fatty acid and a monounsaturated fatty acid. It derives from an elaidic acid.
The molecule <smiles>C(COS(O)(=O)=O)N</smiles> is 2-aminoethyl hydrogen sulfate. It is also related to or classified as EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor.
The molecule <smiles>CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O</smiles> is a member of the class of (trifluoromethyl)benzenes that is 4-amino-2-(trifluoromethyl)benzonitrile in which one of the amino hydrogens is substituted by a 3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanoyl group. It is a member of (trifluoromethyl)benzenes, a monocarboxylic acid amide, a member of monofluorobenzenes, a nitrile, a sulfone and a tertiary alcohol.
The molecule <smiles>[NH3+]C[C@@H](CC[C@H]([NH3+])C([O-])=O)OP([O-])([O-])=O</smiles> is conjugate base of erythro-5-phosphonooxy-L-lysine in which the carboxy and phospho groups are anionic and both primary amino groups are cationic; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CN(C)CC(=O)N1CC2(C1)[C@H]([C@H](N2S(=O)(=O)C)CO)C3=CC=CC=C3</smiles> is 2-(dimethylamino)-1-[(2S,3S)-2-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CN4CCN=C4S3.Br</smiles> is AUTEN-99 hydrobromide. It has the role of autophagy inducer. It has the role of geroprotector. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1[C@@H](NCC1O)C(=O)O</smiles> is the D-stereoisomer of 4-hydroxyproline. It is a D-proline derivative and a 4-hydroxyproline. It is an enantiomer of a 4-hydroxy-L-proline.
The molecule <smiles>NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A 1-ribosyltriazole that is ribavirin in which the hydroxy group at the 5'-position is replaced by a diphosphate group. It is the metabolite of the antiviral agent ribavirin. It has the role of antiviral agent. It has the role of drug metabolite. Its functional parent is ribavirin. It is a conjugate acid of ribavirin 5'-diphosphate(3-). It is also related to or classified as primary carboxamide .  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as ribose diphosphate, aromatic amide, 1-ribosyltriazole.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)C2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylgalactose consisting of D-glucopyranose and D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. Its functional parent is D-galactopyranose. Its functional parent is D-glucopyranose. It is also related to or classified as partially-defined glycan, glycosylgalactose.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)[O-]</smiles> is a tetracosenoate that is the conjugate base of nervonic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a conjugate base of a (15Z)-tetracosenoic acid.
The molecule <smiles>[Yb+3]</smiles> is ytterbium(3+). It is also related to or classified as monoatomic trication . It is also related to or classified as ytterbium molecular entity.
The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)O)N=CN</smiles> is the N-formimidoyl derivative of L-glutamic acid It is a L-glutamic acid derivative and a dicarboxylic acid. It is a conjugate acid of a N-formimidoyl-L-glutamate(2-) and a N-formimidoyl-L-glutamate(1-).
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C=O</smiles> is 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al. It has the role of bile acid metabolite.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as steroid aldehyde, 12alpha-hydroxy steroid, 24-hydroxy steroid, 26-oxo steroid.
The molecule <smiles>[H][C@]12CC[C@H](C)[C@@]1([H])C[C@@]1(C)CC[C@]([H])([C@@H](C)CCCC(C)C)[C@]1([H])CC[C@@H]2C</smiles> is ophiobolane. It is also related to or classified as sesterterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>C1=CC2=C(C=C1S(=O)(=O)O)C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)O)O</smiles> is a member of the class of indolones obtained by formal 2,2'-oxidative coupling of two molecules of 3-oxo-2,3-dihydroindole-5-sulfonic acids. It has a role as a food colouring and a histological dye. It is a member of indolones, an olefinic compound, an enone, an arenesulfonic acid and a ring assembly. It is a conjugate acid of an indigo carmine(2-).
The molecule <smiles>[Fm]</smiles> is fermium. It is also related to or classified as actinoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@@H]4C(C([C@@H]([C@H](O4)CO)O)O)O)CCC5=CC(=O)CC[C@]35C</smiles> is a steroid saponin that is the alpha-D-glucopyranosyl derivative of testosterone. It has been found in Daphnia magna. It has a role as a Daphnia magna metabolite. It is a steroid saponin, a 3-oxo-Delta(4) steroid, a monosaccharide derivative and an alpha-D-glucoside. It derives from a testosterone.
The molecule <smiles>[C@H]1([C@]2([C@](CC=C(C1)C)(C(=CC2=O)CC)[H])C)OC([C@H]3NCCC3)=O</smiles> is A carboxylic ester resulting from the formal condensation of the hydroxy group of aculene D with the carboxylic acid group of L-proline. It is a sesquiterpenoid isolated from the fungus Aspergillus aculeatus. It has the role of Aspergillus metabolite. Its functional parent is aculene D.  It is also related to or classified as carboxylic ester . It is also related to or classified as sesquiterpenoid, carbobicyclic compound, L-proline derivative.
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC=O)OC)OC)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC=O)C)O)O</smiles> is an amino disaccharide consisting of a 2,3-di-O-methyl-N-formyl-alpha-D-perosamine residue linked (1->3) to N-formyl-alpha-D-perosamine. It is also related to or classified as amino disaccharide.
The molecule <smiles>C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O</smiles> is an organic heteropentacyclic compound that is naloxone substituted in which the allyl group attached to the nitrogen is replaced by a cyclopropylmethyl group. A mu-opioid receptor antagonist, it is used to treat alcohol dependence. It has a role as a mu-opioid receptor antagonist, a central nervous system depressant, an environmental contaminant, a xenobiotic and an antidote to opioid poisoning. It is an organic heteropentacyclic compound, a morphinane-like compound and a member of cyclopropanes. It is a conjugate base of a naltrexone(1+).
The molecule <smiles>CC1=CC(=O)OC1CC([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 4-carboxymethyl-3-methylbut-2-en-1,4-olide; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CN1CCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42</smiles> is a phenothiazine substituted on nitrogen by a (1-methylpyrrolidin-3-yl)methyl group; a first-generation antihistamine with anticholinergic properties. It has a role as a histamine antagonist, a cholinergic antagonist and an antipruritic drug. It is a member of phenothiazines and a N-alkylpyrrolidine.
The molecule <smiles>C12=C(NCC(=N1)CNC3=CC=C(C([O-])=O)C(=C3)O)N=C(N)NC2=O</smiles> is A member of the class of pteroates that is the conjugate base of 2-hydroxy-7,8-dihydropteroic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. Its functional parent is 7,8-dihydropteroate. It is also related to or classified as hydroxybenzoate, pteroates.
The molecule <smiles>C(CNC(=S)[S-])NC(=S)[S-].[Zn+2]</smiles> is a polymeric complex of zinc with the ethylene bis(dithiocarbamate) anionic ligand. Formerly used as an agricultural fungicide for the control of downy mildews and rusts, its use is no longer permitted in the US or the EU. It has a role as an antifungal agrochemical. It is a macromolecule, a zinc coordination entity and a dithiocarbamate salt. It contains an ethylenebis(dithiocarbamate).
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3R,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]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]-4-(dimethylamino)butanamide. 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)C3CCCCC3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3R,9R,10S)-12-[(2S)-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]cyclohexanecarboxamide. 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(=O)[O-])O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)COP(=O)([O-])[O-])O)NC(=O)C</smiles> is an organophosphate oxoanion that is a trianion arising from deprotonation of phosphate and carboxylic acid functions of N-acetyl-beta-muramic acid 6-phosphate. It is a conjugate base of a N-acetyl-beta-muramic acid 6-phosphate.
The molecule <smiles>[O-]C(=O)[C@H](O)C(CC)C</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of (R)-2-hydroxy-3-methylvaleric acid, obtained by decarboxylation of the carboxy group; major microspecies at pH 7.3. It is also related to or classified as 2-hydroxy-3-methylpentanoate .
The molecule <smiles>C[N+](C)(C)CC(O)CC(O)=O</smiles> is A quaternary ammonium ion that is the the conjugate acid of carnitine. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is gamma-amino-beta-hydroxybutyric acid. It is a conjugate acid of carnitine. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>CN1CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-38535. 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)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O</smiles> is 4-[[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CCCC[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2</smiles> is yohimban. It is also related to or classified as yohimban alkaloid, indole alkaloid fundamental parent, indole alkaloid.
The molecule <smiles>COC1=CC(O)=C(C(C)=O)C(O)=C1</smiles> is A member of the class of acetophenones that is 2',4',6'-trihydroxyacetophenone in which the hydroxy group at position 4' is replaced by a methoxy group. It has the role of phytoalexin. It has the role of plant metabolite. Its functional parent is 2',4',6'-trihydroxyacetophenone. It is also related to or classified as dihydroxyacetophenone, monomethoxybenzene, resorcinols.
The molecule <smiles>C1=CC(=C(C=C1/C=C\\C(=O)O)O)O</smiles> is the cis-isomer of caffeic acid. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a conjugate acid of a cis-caffeate.
The molecule <smiles>[O-]C(=O)[C@H](O)CCC</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of (R)-2-hydroxypentanoic acid, obtained by decarboxylation of the carboxy group; major microspecies at pH 7.3. It is also related to or classified as 2-hydroxypentanoate .
The molecule <smiles>CCOP(=O)(OCC)O/C(=C/Cl)/C1=C(C=C(C=C1)Cl)Cl</smiles> is an organic phosphate, an organophosphate insecticide, an organochlorine insecticide, an organochlorine acaricide and a dichlorobenzene. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical.
The molecule <smiles>NC(=O)C1=NNC=N1</smiles> is A member of the class of triazoles that is 1H-1,2,4-triazole substituted by an aminocarbonyl group at position 3. It is the major catabolite and aglycon of ribavirin. It has the role of drug metabolite. It has the role of human urinary metabolite. It is also related to or classified as primary carboxamide . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as triazoles, aromatic amide.
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)C(=O)CCC(F)(F)F</smiles> is N-[[(3S,9S,10R)-16-(benzenesulfonamido)-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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O</smiles> is A macrolide antibiotic produced by certain strains of Streptomyces narbonensis var. josamyceticus. It has the role of metabolite. It has the role of antibacterial drug. It is also related to or classified as aldehyde . It is also related to or classified as glycoside .  It is also related to or classified as tertiary alcohol . It is also related to or classified as acetate ester . It is also related to or classified as macrolide antibiotic, tertiary amino compound, disaccharide derivative.
The molecule <smiles>C1=C(N)C=C(O)C(C([O-])=O)=C1</smiles> is an aminobenzoate that is the conjugate base of 4-aminosalicylic acid, obtained by deprotonation of the carboxy group. Major miscrospecies at pH 7.3. Its functional parent is salicylate. It is also related to or classified as aminobenzoate, hydroxybenzoate.
The molecule <smiles>C1=CC(=C(C(=C1)Cl)O)O</smiles> is a chlorocatechol that is catechol in which the hydrogen adjacent to one of the hydroxy groups is replaced by a chlorine. It is a member of monochlorobenzenes and a chlorocatechol.
The molecule <smiles>CN(C1=CC=C(C=C1)C(F)(F)F)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC1=NC(=CS1)C1=CC=CC=N1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 4-{methyl[4-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid with the amino group of 4-(pyridin-2-yl)-1,3-thiazol-2-amine. It is a casein kinase 1alpha activator (Kd = 32 nM) that inhibits WNT signaling (EC50 = 30 nM). It has the role of antineoplastic agent. It has the role of Wnt signalling inhibitor. It is also related to or classified as secondary carboxamide .   It is also related to or classified as sulfonamide . It is also related to or classified as benzamides, pyridines, 1,3-thiazoles, (trifluoromethyl)benzenes.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O</smiles> is a quercetin bissulfate having sulfo groups at positions 3 and 3'. It is a trihydroxyflavone and a quercetin bissulfate. It is a conjugate acid of a quercetin 3,3'-bissulfate(3-).
The molecule <smiles>[C@H]1([C@]2(C(=CC=C(C1)C)C(=CC2=O)CC)C)OC([C@H]3[NH2+]CCC3)=O</smiles> is A secondary ammonium ion that is the conjugate acid of aculene A, arising from the protonation of the pyrrolidine nitrogen. Major species at pH 7.3. It is a conjugate acid of aculene A. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>[C@@H]1(OP(=O)([O-])[O-])[C@H](NC(=O)C)[C@@H](O[C@@H](C([O-])=O)C)[C@@H]([C@H](O1)CO)O</smiles> is an organophosphate oxoanion that is the trianion arising from deprotonation of the phosphate and carboxylic acid functions of N-acetyl-alpha-D-muramate 1-phosphate. Major microspecies at pH 7.3. Its functional parent is N-acetylmuramate. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)CCC(F)(F)F</smiles> is LSM-38586. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO</smiles> is a withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 27 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Physalis longifolia, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an apoptosis inducer. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a withanolide, a 27-hydroxy steroid, a primary alcohol and an epoxy steroid.
The molecule <smiles>OC(CN1NC=NC1=S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1</smiles> is 4-({6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanylidene-2,5-dihydro-1H-1,2,4-triazol-1-yl)propyl]pyridin-3-yl}oxy)benzonitrile. It is also related to or classified as nitrile .  It is also related to or classified as tertiary alcohol .   It is also related to or classified as difluorobenzene . It is also related to or classified as pyridines, aromatic ether, triazoles, thioureas.
The molecule <smiles>CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3</smiles> is a member of the class of cinnolines that is 6,7-methylenedioxycinnolin-4(1H)-one bearing an ethyl group at position 1 and a carboxylic acid group at position 3. An analogue of oxolinic acid, it has similar antibacterial actions. It was formerly used for the treatment of urinary tract infections. It has a role as an antibacterial drug and an antiinfective agent. It is a member of cinnolines, an oxo carboxylic acid and an oxacycle.
The molecule <smiles>CC(C(C)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of  2,3-dimethylsuccinic acid ; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC([O-])=O</smiles> is A leukotriene anion that is the conjugate base of 20-hydroxy-20-oxoleukotriene B4 arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as leukotriene anion.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/C=C\CCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (2E,4Z)-deca-2,4-dienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as (2E,4Z)-dienoyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is an aminotrisaccharide that is N-acetyllactosamine in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-fucopyranosyl derivative. It is a member of acetamides and an amino trisaccharide. It derives from a N-acetyllactosamine.
The molecule <smiles>CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21.Cl</smiles> is a hydrochloride obtained by reaction of terbinafine with one molar equivalent of hydrogen chloride. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and a P450 inhibitor. It is a hydrochloride and an allylamine antifungal drug. It contains a terbinafine(1+).
The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)[NH3+])O</smiles> is an anthracycline cation that is the conjugate acid of daunorubicin, arising from protonation of the amino group. It is a conjugate acid of a daunorubicin.
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@H]3CO</smiles> is (6S,7S,8R)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4</smiles> is a first-generation cephalosporin antibiotic having (1,3,4-thiadiazol-2-ylsulfanyl)methyl and [2-(1H-tetrazol-1-yl)acetamido side groups located at positions 3 and 7 respectively. It is a cephalosporin and a member of thiadiazoles.
The molecule <smiles>C=CCNC1=NC=NC2=C1C=C(C=C2)Br</smiles> is a member of the class of quinazolines that is quinazoline which is substituted by a prop-2-en-1-ylnitrilo group and a bromo group at positions 4 and 6, respectively. It is a modulator of mammalian autophagy. It has a role as an autophagy inducer. It is a member of quinazolines, a secondary amino compound and an organobromine compound.
The molecule <smiles>C([C@@H]([C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O)O</smiles> is dianion of D-glucitol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-glucitol 6-phosphate.
The molecule <smiles>CCNC(=O)N1CC[NH+](CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1</smiles> is A tertiary ammonium ion that is conjugate acid of amperozide resulting from the protonation of the piperazine moiety; major species at pH 7.3. It is a conjugate acid of amperozide. It is also related to or classified as tertiary ammonium ion .
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=CC=C3</smiles> is N-[[(3R,9R,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-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(C)C=1C=C(C=C(C1O)C(C)(C)C)CC2C(=NC(=O)S2)O</smiles> is 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione. It has the role of inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>P(=O)([O-])(OCC[N+](C)(C)C)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1C(C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)=O)=O</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. Its functional parent is prostaglandin E2. It is also related to or classified as oxidized 2-acyl-sn-glycero-3-phosphocholine zwitterion . It is also related to or classified as prostanoid . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC</smiles> is a tetramethoxyflavone that is the tetra-O-methyl derivative of scutellarein. It has a role as an antimutagen and a plant metabolite. It derives from a scutellarein.
The molecule <smiles>CNC1=CC2=C(C=C1)C(CCN)=CC(=O)O2</smiles> is FFN206. It has the role of fluorescent probe. It is also related to or classified as primary amino compound, secondary amino compound, 7-aminocoumarins.