The molecule <smiles>CC(C)CCCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O</smiles> is a cationic sphingoid that is the conjugate acid of 15-methylhexadecasphing-4-enine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a 15-methylhexadecasphing-4-enine.


The molecule <smiles>O([C@@]12[C@@H]([C@H]([C@@]([C@H]1O)(C(=O)C(=C2)CC=C)[H])C3=CC(OC)=C(OC)C=C3)C)C</smiles> <smiles>O([C@@]12[C@@H]([C@H]([C@@]([C@H]1O)(C(=O)C(=C2)CC=C)[H])C3=CC(OC)=C(OC)C=C3)C)C</smiles> is A neolignan with formula C21H26O5, originally isolated from Piper kadsura. It has the role of platelet-activating factor receptor antagonist . It has the role of plant metabolite .  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 neolignan , bridged compound , carbobicyclic compound , cyclic ketone , dimethoxybenzene .


The molecule <smiles>O1C(C1(C)C)CC/C=C(/CCC=C(C)C)\C</smiles> <smiles>O1C(C1(C)C)CC/C=C(/CCC=C(C)C)\C</smiles> is an epoxide obtained by formal epoxidation across the 2,3-double bond of (6E)-2,6,11-trimethyldodeca-2,6,10-triene. It is also related to or classified as epoxide  . It is also related to or classified as olefinic compound .


The molecule <smiles>C[C@@H]1[C@@H](SC2=CC=CC3=C2C1=CN3)C(=O)O</smiles> is a thiinoindole that is 3,5-dihydro-2H-thiino[4,3,2-cd]indole which is substituted at positions 2 and 3 by carboxy and methyl groups, respectively (the 2R,3S diastereoisomer). It has a role as an EC 6.1.1.2 (tryptophan--tRNA ligase) inhibitor, an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a monocarboxylic acid, a thiinoindole and an indole alkaloid.


The molecule <smiles>CC(CN1C=NC=N1)(C2=C(C=C(C=C2)OC3=CC=C(C=C3)Cl)C(F)(F)F)O</smiles> is an aromatic ether that is diphenyl ether substituted by a 2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propan-2-yl group at position 1, trifluoromethyl group at position 2 and a chloro group at position 4. It is a member of monochlorobenzenes, a member of triazoles, a tertiary alcohol, an aromatic ether and a member of (trifluoromethyl)benzenes.


The molecule <smiles>C([C@@H](C(=O)O)N)S(=O)(=O)O</smiles> is the L-enantiomer of cysteic acid. It has a role as an Escherichia coli metabolite and a human metabolite. It is a cysteic acid, an amino sulfonic acid, a L-alanine derivative, a L-cysteine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-cysteate(1-).


The molecule <smiles>C[N+]1(CCCCC1)CCC2=CC=C(C=C2)NC(=O)CCCC(=O)O</smiles> is a dicarboxylic acid monoamide of glutaric acid containing benzene and piperidinium moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9. It is a dicarboxylic acid monoamide and a piperidinium ion. It derives from a glutaric acid.


The molecule <smiles>CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-amine. It is an aromatic amide, an organofluorine compound, a member of pyrazoles and a bridged compound.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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[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)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)NC(=O)C)O)C(=O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to the Cer(d18:1/18:0). It has a role as a mouse metabolite. It derives from an octadecanoic acid.


The molecule <smiles>CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCCN5CCCC5</smiles> <smiles>CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCCN5CCCC5</smiles> is (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[2-(1-pyrrolidinyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC</smiles> is an alkaloid ester, a methyl ester, a benzoate ester, an organic heteropentacyclic compound and a yohimban alkaloid. It derives from a hydride of a yohimban.


The molecule <smiles>[H+].CCNC1=CC=C(C=C1)C(=C2C=CC(=NCC)C(=C2)C)C3=CC=C(C=C3)NCC</smiles> is an organic cation obtained by protonation of the free base form of Hoffman's violet. It is a conjugate acid of a Hoffman's violet free base.


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)CC(=O)CCCC(=O)[O-])O</smiles> is pentaanion of 3-oxopimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 3-oxopimeloyl-CoA.


The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)O)C)O)C)C)CO)O</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone, an enone, an enol and a tetrol.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).


The molecule <smiles>CC1CCN(CC1)C2=C3C(=CSC3=NC(=N2)C)C4=CC(=C(C=C4)OC)OC</smiles> <smiles>CC1CCN(CC1)C2=C3C(=CSC3=NC(=N2)C)C4=CC(=C(C=C4)OC)OC</smiles> is 5-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-1-piperidinyl)thieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of a beta-D-glucopyranose residue and two alpha-D-glucopyranose residues joined in sequence by (1->4) and (1->1) glycosidic bonds. It is also related to or classified as glucotriose , glycosyl glycoside derivative .


The molecule <smiles>COC1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a 6-(6-methoxycaffeoyl)glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a dihydroxyflavone and a glycosyloxyflavone. It derives from an isovitexin and a trans-caffeic acid.


The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C</smiles> is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy groups at positions 1 and 2 and benzoyloxy groups at positions 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is an acetate ester, a benzoate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound.


The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12</smiles> <smiles>C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12</smiles> is the 6alpha-stereoisomer of  6-methylprednisolone. It has the role of anti-inflammatory drug . It has the role of xenobiotic . It has the role of adrenergic agent . It has the role of antiemetic . It has the role of neuroprotective agent . It has the role of environmental contaminant . It is also related to or classified as 6-methylprednisolone  . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .


The molecule <smiles>S1C=2N(N(C(=O)C3=CC=C(C=C3)C)C(=S)N2)C=4C1=CC=CC4</smiles> <smiles>S1C=2N(N(C(=O)C3=CC=C(C=C3)C)C(=S)N2)C=4C1=CC=CC4</smiles> is A triazolobenzothiazole that is [1,2,4]triazolo[5,1-b][1,3]benzothiazole substituted at positions 1 and 2 by 4-methylbenzoyl and thioxo groups respectively. It is also related to or classified as triazolobenzothiazole , thiocarbonyl compound .


The molecule <smiles>CC(CCC=C(C)C)CC(=O)O</smiles> is a monounsaturated fatty acid that is oct-6-enoic acid carrying methyl groups at positions 3 and 7. It has a role as a plant metabolite and a flavouring agent. It is a monoterpenoid, a medium-chain fatty acid and a monounsaturated fatty acid. It derives from a citronellal.


The molecule <smiles>CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12</smiles> <smiles>CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12</smiles> is A fluoroquinolone antibiotic, used (generally as the hydrochloride salt) to treat bacterial infections including bronchitis and urinary tract infections. It is also used to prevent urinary tract infections prior to surgery. It has the role of antitubercular agent . It has the role of antimicrobial agent . It has the role of photosensitizing agent . It is also related to or classified as quinolone , quinolinemonocarboxylic acid , N-arylpiperazine , quinolone antibiotic , fluoroquinolone antibiotic .


The molecule <smiles>C/C=C/CCCCC(=O)C(C)C(=O)N1CCC=C1</smiles> is a member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a 9-methyl-8,10-dioxodec-2-en-10-yl group at the nitrogen atom. Isolated from Penicillium citrinum and Penicillium brevicompactum, it exhibits antifungal activity. It has a role as an antifungal agent and a Penicillium metabolite. It is a member of pyrroles, a ketone and a monocarboxylic acid amide.


The molecule <smiles>COC1=C2C(=C(C=C1C3=CC(=C(C=C3)O)O)O)C4=CC(=C(C=C4O2)O)O</smiles> is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a 3,4-dihydroxyphenyl group at position 3, hydroxy groups at positions 1, 7 and 8 and a methoxy group at position 4. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is an aromatic ether, a member of dibenzofurans and a polyphenol.


The molecule <smiles>C(CCCCCCCCO)CCO</smiles> <smiles>C(CCCCCCCCO)CCO</smiles> is A diol that is undecane in which a hydrogen attached to each of the terminal methyl groups has been replaced by a hydroxy group. It is also related to or classified as primary alcohol  . It is also related to or classified as diol  . It is also related to or classified as aliphatic alcohol  .


The molecule <smiles>CN1CCO[C@@H](C2=CC=CC=C2C1)C3=CC=CC=C3.Cl</smiles> is a hydrochloride obtained by reaction of (R)-nefopam with one equivalent of hydrochloric acid (the racemic salt is an analgesic drug). It contains a (R)-nefopam(1+). It is an enantiomer of a (S)-nefopam hydrochloride.


The molecule <smiles>NC(CCCCC(O)=O)C(O)=O</smiles> <smiles>NC(CCCCC(O)=O)C(O)=O</smiles> is an amino dicarboxylic acid that is heptanedioic acid in which a hydrogen at position 2 is replaced by an amino group. It is a component of the cell wall peptidoglycan of bacteria. It has the role of bacterial metabolite . It is also related to or classified as amino dicarboxylic acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>C[C@H](C(=O)O)OC1=C(C=C(C=C1)Cl)Cl</smiles> is the R- (active) enantiomer of dichlorprop. It is used as a herbicide for killing annual and broad leaf weeds. It has a role as an agrochemical, an EC 1.11.1.6 (catalase) inhibitor, a synthetic auxin and a phenoxy herbicide. It is a conjugate acid of a (R)-dichlorprop(1-). It is an enantiomer of a (S)-dichlorprop.


The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A disaccharide that is D-glycopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-fucoside. Its functional parent is D-glucopyranose .  It is also related to or classified as alpha-L-fucoside  . It is also related to or classified as glycosylglucose .


The molecule <smiles>CC[C@H](C)C(=O)OCCCC1=CC2=C(C(=C1)OC)OC(=C2)C3=CC4=C(C=C3)OCO4</smiles> is a fatty acid ester obtained by the formal condensation of (S)-2-methylbutyric acid with egonol. It has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles, a fatty acid ester and an aromatic ether. It derives from a (S)-2-methylbutyric acid and an egonol. It derives from a hydride of a 1-benzofuran.


The molecule <smiles>C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=C)CC3)C(C)C</smiles> is a tricyclic sesquiterpene, a constituent of the leaf oil cubebene obtained from a variety of species of flowering plant. It has a role as a plant metabolite. It is a sesquiterpene and a carbotricyclic compound.


The molecule <smiles>CC1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)COC(=O)C(=O)O)C)O</smiles> is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 11beta,13-dihydrolactucin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, a secondary alcohol, a sesquiterpene lactone and an oxo monocarboxylic acid. It derives from a lactucin and an oxalic acid.


The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@@H](NC(=O)C)[C@H]1O)COS(O)(=O)=O</smiles> <smiles>O1[C@@H]([C@@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@@H](NC(=O)C)[C@H]1O)COS(O)(=O)=O</smiles> is A Delta(4)-beta-D-GlcpA-(1->4)-D-Glcp in which the the carbon bearing the anomeric hydroxy group has alpha- configuration. It is also related to or classified as Delta(4)-beta-D-GlcpA-(1->4)-D-GlcpNAc6S  .


The molecule <smiles>O=C1N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(N[C@H]([C@@H](C(N[C@H](CCC(NC1=CC)=O)C(=O)O)=O)C)/C=C/C(=C/[C@@H]([C@@H](OC(=O)C)CC2=CC=CC=C2)C)/C)=O)CCC3=CC=C(O)C=C3)C</smiles> <smiles>O=C1N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(N[C@H]([C@@H](C(N[C@H](CCC(NC1=CC)=O)C(=O)O)=O)C)/C=C/C(=C/[C@@H]([C@@H](OC(=O)C)CC2=CC=CC=C2)C)/C)=O)CCC3=CC=C(O)C=C3)C</smiles> is [Asp3, ADMAdda5, Dhb7] microcystin HtyR. It is also related to or classified as peptide  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)N[C@H](C(=O)O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid with the amino group of (2S)-hydroxyglycine. It derives from an alpha-linolenic acid. It is a conjugate acid of a N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycinate.


The molecule <smiles>CCOP(=S)(OCC)SCCl</smiles> is an organic thiophosphate, an organothiophosphate insecticide and an organochlorine insecticide. It has a role as an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor.


The molecule <smiles>CCC(N)CCC=1C=CC=CC1</smiles> <smiles>CCC(N)CCC=1C=CC=CC1</smiles> is A phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 3-aminopentyl group.   It is also related to or classified as phenylalkylamine  . It is also related to or classified as benzenes , primary amino compound .


The molecule <smiles>C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)C(=O)O</smiles> is a monocarboxylic acid oxidation product of abacavir, in which the C-5' hydroxymethyl group has been oxidised to a carboxy group. One of the two major metabolites of abacavir in humans (the other is the 5'-glucuronide, CHEBI:64189). It has a role as a metabolite. It derives from an abacavir.


The molecule <smiles>CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OCCCCCC(=O)O</smiles> is an azabicycloalkane that consists of ecgonine having benzoyl and 5-carboxypentyl groups attached to the hydroxy and carboxy functions respectively. It has a role as a hapten. It is an azabicycloalkane, a monocarboxylic acid and a benzoate ester. It derives from an ecgonine.


The molecule <smiles>[Dy]</smiles> <smiles>[Dy]</smiles> is dysprosium atom. It is also related to or classified as lanthanoid atom  . It is also related to or classified as f-block element atom .


The molecule <smiles>CC1=CNC(=O)NC1C2=NC(=O)N=C(N)C2O</smiles> <smiles>CC1=CNC(=O)NC1C2=NC(=O)N=C(N)C2O</smiles> is A member of the class of pyrimidones that is 4-amino-5-hydroxy-2,5-dihydropyrimidin-2-one in which the hydrogen at position 6 by a 5-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl group. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as ring assembly , pyrimidone , aminopyrimidine , hydroxypyrimidine .


The molecule <smiles>CC1=[N+](C2=C(N1CCOC)C(=O)C3=CC=CC=C3C2=O)CC4=NC=CN=C4</smiles> is an organic cation that is 1-(2-methoxyethyl)-2-methyl-1H-naphtho[2,3-d]imidazole-4,9-dione in which the nitrogen at position 3 of the napthoimidazole moiety has been alkylated by a pyrazin-2-ylmethyl group.


The molecule <smiles>COC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)N.[Na+]</smiles> is an organic sodium salt obtained by formal reaction of equimolar amounts of azulam and sodium. A dihydropteroate synthase inhibitor, it is used as a herbicide (mainly for killing bracken). It has a role as a herbicide, an agrochemical and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It contains an asulam(1-).


The molecule <smiles>FC(F)(F)C1=NC=CC=C1C(=O)N[C@H]1CC[C@H]1C1=C(Cl)C=C(Cl)C=C1</smiles> <smiles>FC(F)(F)C1=NC=CC=C1C(=O)N[C@H]1CC[C@H]1C1=C(Cl)C=C(Cl)C=C1</smiles> is A N-[2-(2,4-dichlorophenyl)cyclobutyl]-2-(trifluoromethyl)pyridine-3-carboxamide that has 1S,2S-configuration. It is also related to or classified as N-[2-(2,4-dichlorophenyl)cyclobutyl]-2-(trifluoromethyl)pyridine-3-carboxamide  .


The molecule <smiles>C1=C(C=CC=C1C(=O)OCC)N.CS(O)(=O)=O</smiles> <smiles>C1=C(C=CC=C1C(=O)OCC)N.CS(O)(=O)=O</smiles> is A methanesulfonate salt obtained by reaction of tricaine with one molar equivalent of methanesulfonic acid. Used as an anaesthetic for fish. It has the role of general anaesthetic . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>CC(C1=CC=C(C=C1)OC)O</smiles> is a member of the class of benzyl alcohols that is alpha-methylbenzyl alcohol substituted by a methoxy group at position 4. It is a monomethoxybenzene and a member of benzyl alcohols.


The molecule <smiles>CC1=C(SC(=N1)N(CC=C)C(=O)CSC2=NC(=O)CN2C(=O)C)C3=CC=CC=C3</smiles> <smiles>CC1=C(SC(=N1)N(CC=C)C(=O)CSC2=NC(=O)CN2C(=O)C)C3=CC=CC=C3</smiles> is 2-[(3-acetyl-5-oxo-4H-imidazol-2-yl)thio]-N-(4-methyl-5-phenyl-2-thiazolyl)-N-prop-2-enylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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 3beta,7alpha-dihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of chenodeoxycholate. It is the major microspecies at pH 7.3. It is a conjugate base of a 3beta,7alpha-dihydroxy-5beta-cholan-24-oic acid.


The molecule <smiles>CC(=CCC1=C(C=CC(=C1O)C2COC3=CC(=CC(=C3C2=O)O)O)O)C</smiles> is a member of the class of 7-hydroxyisoflavones that is the 2,3-dihydro derivative of licoisoflavone A. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite and an antibacterial agent. It derives from a licoisoflavone A.


The molecule <smiles>COC1=C(C=CC(=C1F)C2=NC(=C(C(=C2)N)Cl)C(=O)OC)Cl</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of halauxifen with methanol. It is a proherbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has a role as a synthetic auxin and a proherbicide. It is a member of monofluorobenzenes, a member of monochlorobenzenes, a monomethoxybenzene, an aminopyridine, a methyl ester, a chloropyridine and a biaryl. It derives from a halauxifen.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@H](C)CO</smiles> is 4-fluoro-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-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>CC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)C</smiles> is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both acetyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.


The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)[O-]</smiles> is a flavonoid oxoanion that is the conjugate base of pseudobaptigenin, obtained by deprotonation of the hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antiprotozoal drug and a plant metabolite. It is a conjugate base of a pseudobaptigenin.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O</smiles> is a dTDP-6-deoxy-L-talose(2-) in which the anomeric centre of the pyranose fragment has beta-configuration. It is an organic molecular entity and a dTDP-6-deoxy-L-talose(2-). It is a conjugate base of a dTDP-6-deoxy-beta-L-talose.


The molecule <smiles>C=CC=C</smiles> is a butadiene with unsaturation at positions 1 and 3. It has a role as a carcinogenic agent and a mutagen.


The molecule <smiles>O=C(CCCCCCCCCCCCCCC)CC(OCC1=CC([N+]([O-])=O)=CC=C1)=O</smiles> <smiles>O=C(CCCCCCCCCCCCCCC)CC(OCC1=CC([N+]([O-])=O)=CC=C1)=O</smiles> is 3-Nitrobenzyl 3-oxooctadecanoate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C1=CC=C(C(=C1)N=NC2=CC=CC=C2S(=O)(=O)[O-])S(=O)(=O)[O-]</smiles> is the arenesulfonate that is the dianion formed by proton loss from each of the sulfo groups in 2,2'-disulfoazobenzene; major microspecies at pH 7.3. It is a conjugate base of a 2,2'-disulfoazobenzene.


The molecule <smiles>C[C@H](C(=O)N[C@H](CO)C(=O)[O-])[NH3+]</smiles> is zwitterionic form of D-alanyl-D-serine arising from migration of a proton from the OH of the carboxy terminus to the amino terminus. It is a tautomer of a D-alanyl-D-serine.


The molecule <smiles>CC(C)(C)C(=O)C(O)=O</smiles> <smiles>CC(C)(C)C(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is 3,3-dimethylbutyric acid substituted by an oxo group at position 2. Its functional parent is 3,3-dimethylbutyric acid . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>C[C@H]([C@H]1C[C@]1(C)[C@@H](C2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)C(=O)NCC4=CC=CC=C4</smiles> <smiles>C[C@H]([C@H]1C[C@]1(C)[C@@H](C2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)C(=O)NCC4=CC=CC=C4</smiles> is N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[(phenylmethyl)amino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamic acid (phenylmethyl) ester. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylethanolamine 40:6 zwitterion obtained by transfer of a proton from the phosphate to the primary amino group of 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>C1=CC=C2C(=C1)C(=C[N]2)C[C@@H](C(=O)O)N</smiles> is the L-enantiomer of tryptophanyl radical. It has a role as an animal metabolite and a plant metabolite. It is a L-amino acid radical and a tryptophanyl radical. It derives from a L-tryptophan. It is a conjugate base of a L-tryptophanyl radical cation. It is an enantiomer of a D-tryptophanyl radical.


The molecule <smiles>C1=CC(=CC=C1CCNC(=O)CC[C@@H](C(=O)O)N)O</smiles> is an L-glutamine derivative obtained by formal condensation of the side-chain carboxy group of glutamic acid with the amino group of tyramine. It has a role as a bacterial metabolite. It is a L-glutamine derivative and a dicarboxylic acid monoamide. It derives from a tyramine. It is a tautomer of a gamma-glutamyltyramine zwitterion.


The molecule <smiles>C([C@H](C(=O)[O-])O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of 3-phospho-D-glyceric acid; major species at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-phospho-D-glyceric acid.


The molecule <smiles>C1=C(C=CC=C1C(=O)OCC)[NH3+]</smiles> <smiles>C1=C(C=CC=C1C(=O)OCC)[NH3+]</smiles> is an organic cation obtained by protonation of the anilino function of tricaine. It is a conjugate acid of tricaine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is an N-acylglutamic acid in which the N-acyl group is specified as 4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl. 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 2.1.1.45 (thymidylate synthase) inhibitor, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor and an EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor. It is a pyrrolopyrimidine and a N-acyl-L-glutamic acid. It is a conjugate acid of a pemetrexed(2-).


The molecule <smiles>C(CC(=O)O)C(=O)C(C(=O)O)O</smiles> is an oxo dicarboxylic acid comprising adipic acid having the oxo group at the 3-position as well as a hydroxy substituent at the 2-position. It is an oxo dicarboxylic acid and a secondary alpha-hydroxy ketone. It derives from an adipic acid. It is a conjugate acid of a 2-hydroxy-3-oxoadipate(2-).


The molecule <smiles>C1=CC(=CC=C1N)O</smiles> is an amino phenol (one of the three possible isomers) which has the single amino substituent located para to the phenolic -OH group. It has a role as a metabolite and an allergen.


The molecule <smiles>CC[C@@H](C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC3=CC(=C(C=C3)OC)OC)C4=CC(=CC=C4)OCC(=O)NCC(CNC(=O)COC5=CC=CC(=C5)[C@@H](CCC6=CC(=C(C=C6)OC)OC)OC(=O)[C@@H]7CCCCN7C(=O)[C@@H](CC)C8=CC(=C(C(=C8)OC)OC)OC)CN(C)C</smiles> is a tertiary amino compound that is 2-(aminomethyl)-N,N-dimethylpropane-1,3-diamine in which the primary ammino groups have each been acylated by condensation with the carboxy group of 2-{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy}acetic acid, the hydroxy groups of which have been esterified by condensation with the carboxy group of L-pipecolic acid, the nitrogen of which has been acylated by condensation with (2S)-2-(3,4,5-trimethoxyphenyl)butyric acid. It is a synthetic, cell-permeable ligand that can be used to induce homodimerization of fusion proteins containing the DmrB domain. It has a role as a ligand. It is a N-acylpiperidine, a carboxylic ester, an aromatic ether and a tertiary amino compound.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a straight-chain saturated fatty acid that is tetratriacontane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a metabolite. It is a straight-chain saturated fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a tetratriacontanoate.


The molecule <smiles>CC(=O)c1ccc2ccccc2c1</smiles> <smiles>CC(=O)c1ccc2ccccc2c1</smiles> is A naphthyl ketone that is naphthalene substituted at position 2 by an acetyl group. It is also related to or classified as naphthyl ketone .


The molecule <smiles>[C@@]123[C@]4([C@@](CNC1[C@]([C@@H]4O)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)([H])[C@@H]6O)[H])[H])O)[H])(COC)CC[C@@H]3OC)[H]</smiles> <smiles>[C@@]123[C@]4([C@@](CNC1[C@]([C@@H]4O)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)([H])[C@@H]6O)[H])[H])O)[H])(COC)CC[C@@H]3OC)[H]</smiles> is A diterpene alkaloid with formula C22H35NO6, originally isolated from Aconitum carmichaeli. It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  .   It is also related to or classified as polyether  . It is also related to or classified as diterpene alkaloid , tetrol , bridged compound , organic heteropolycyclic compound , secondary amino compound .


The molecule <smiles>C1C(OC2=C(C(=C(C(=C2C1=O)O)C(/C=C/CCCC(=O)O)C3=CC=CC=C3)O)C(CCCC(=O)O)/C=C/C4=CC=CC=C4)C5=CC=CC=C5</smiles> is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7, 6-carboxy-1-phenylhex-2-en-1-yl group at positions 6 and a 6-carboxy-1-phenylhex-1-en-3-yl group at position 8. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as an antiviral agent and a plant metabolite. It is a dicarboxylic acid and a dihydroxyflavanone.


The molecule <smiles>C[C@@H](C1CCCCC1)N1C2=CC=C(C=C2N=C1C1=CC2=C(OCO2)C=C1Br)C(=O)NC1=CC=C(C=C1)C#N</smiles> <smiles>C[C@@H](C1CCCCC1)N1C2=CC=C(C=C2N=C1C1=CC2=C(OCO2)C=C1Br)C(=O)NC1=CC=C(C=C1)C#N</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole substituted by (1S)-1-cyclohexylethyl, 6-bromo-1,3-benzodioxol-5-yl, and 4-(cyanoanilino)acyl groups at positions 1, 2 and 5, respectively. It is an allosteric modulator of protease-activated receptor 2 (IC50 = 23 nM) and exhibits anti-osteoarthritis properties. It has the role of autophagy inducer . It has the role of PAR2 negative allosteric modulator . It has the role of anti-inflammatory agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as nitrile  .  It is also related to or classified as organobromine compound  . It is also related to or classified as benzimidazoles , benzodioxoles .


The molecule <smiles>CN1C=C(C=C1C=NO)C(=O)C2=CC=CC(=C2)Cl</smiles> <smiles>CN1C=C(C=C1C=NO)C(=O)C2=CC=CC(=C2)Cl</smiles> is 4-(3-chlorobenzoyl)-1-methyl-pyrrole-2-carbaldehyde oxime. It is also related to or classified as aldoxime  . It is also related to or classified as pyrroles , aromatic ketone .


The molecule <smiles>C1CCCN(CC1)C(=O)C2=CC=CC=C2NC3=CC=C(C=C3)SC(F)F</smiles> <smiles>C1CCCN(CC1)C(=O)C2=CC=CC=C2NC3=CC=C(C=C3)SC(F)F</smiles> is 1-azepanyl-[2-[4-(difluoromethylthio)anilino]phenyl]methanone. Its functional parent is anthranilic acid . It is also related to or classified as benzamides .


The molecule <smiles>CC1=C2C=CC3=C(C2=CC(=C1C)O)C(=O)C(=O)C(=C3)C(C)C</smiles> is a diterpenoid that is multiorthoquinone in which the methoxy group at position 12 is replaced by a hydroxy group. A norabietane derivative, it is isolated from Salvia multicaulis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a diterpenoid, a member of phenanthrenes and a member of orthoquinones.


The molecule <smiles>CC1=CCC(C1(C)C)CC#N</smiles> is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a 2,2,3-trimethylcyclopent-3-en-1-yl group. A powerful fragrance compound with pine, rosemary and hay-like tonalities. It has a role as a fragrance. It is a nitrile and a volatile organic compound. It derives from a hydride of a cyclopentene.


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CCCC5)C)O4)C</smiles> is the epoxide formed from cholest-5-ene by formal addition of oxygen across the 5,6 double bond with beta-configuration at both C-5 and C-6. It has a role as a mouse metabolite. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>S=C1ON[N+](C2=CC=CC=C2)=C1</smiles> <smiles>S=C1ON[N+](C2=CC=CC=C2)=C1</smiles> is A member of the class of oxadiazoles that is 1,2,3-oxadiazole carrying phenyl and thioxo substituents at positions 3 and 5 respectively. It is also related to or classified as organic cation , oxadiazole , thiocarbonyl compound .


The molecule <smiles>CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC</smiles> is a C-nitro compound consisting of 2-nitroethene-1,1-diamine where one of the nitrogens bears ethyl and (6-chloro-3-pyridinyl)methyl while the other nitrogen carries a methyl group. It has a role as a neonicotinoid insectide. It is a C-nitro compound and a monochloropyridine. It derives from a 2-chloropyridine.


The molecule <smiles>CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=O)[C@@H]3[C@H](C2)O)C)O)(C)C</smiles> is a diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a diterpenoid, an enone, a tertiary alcohol, a secondary alcohol and an aromatic ketone.


The molecule <smiles>CCC/C=C\\C=C/CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10E,12Z)-hexadecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (10E,12Z)-hexadecadienoyl-CoA(4-).


The molecule <smiles>CC1=NOC2=C1C1=C(C=CC=C1)C(=NC2CC(N)=O)C1=CC=C(Cl)C=C1</smiles> <smiles>CC1=NOC2=C1C1=C(C=CC=C1)C(=NC2CC(N)=O)C1=CC=C(Cl)C=C1</smiles> is an organic heterotricyclic compound that is 4H-[1,2]oxazolo[5,4-d][2]benzazepine substituted by methyl, 2-amino-2-oxoethyl, and 4-chlorophenyl groups at positions 1, 4S and 6, respectively. It is a small molecule inhibitor of bromodomain and extra-terminal (BET) proteins and exhibits antineoplastic activity. It has the role of bromodomain-containing protein 4 inhibitor . It has the role of antineoplastic agent . It is also related to or classified as primary carboxamide  . It is also related to or classified as organic heterotricyclic compound , monochlorobenzenes .


The molecule <smiles>O1[C@]2([C@@H](OC)C[C@H]([C@]1(O)C(=O)C(=O)N3[C@@](CCCC3)(C(O[C@@H]([C@@H]([C@@H](O)CC(=O)[C@@H](C=C(C[C@@H](C[C@@H]2OC)C)C)CC=C)C)\C(=C\C4C[C@@H](OC)[C@H](O)CC4)\C)=O)[H])C)[H].O</smiles> <smiles>O1[C@]2([C@@H](OC)C[C@H]([C@]1(O)C(=O)C(=O)N3[C@@](CCCC3)(C(O[C@@H]([C@@H]([C@@H](O)CC(=O)[C@@H](C=C(C[C@@H](C[C@@H]2OC)C)C)CC=C)C)\C(=C\C4C[C@@H](OC)[C@H](O)CC4)\C)=O)[H])C)[H].O</smiles> is (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-Dihydroxy-12-[(E)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone;hydrate. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>O1[C@H]([C@@H](C2=C1C(OC)=CC(=C2)/C=C/C)C)C3=CC(OC)=C(OC)C=C3</smiles> <smiles>O1[C@H]([C@@H](C2=C1C(OC)=CC(=C2)/C=C/C)C)C3=CC(OC)=C(OC)C=C3</smiles> is A neolignan that is 5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran carrying additional 3,4-dimethoxyphenyl, methyl and methoxy substituents at positions 2, 3 and 7 respectively. It has the role of plant metabolite . It has the role of fungal metabolite . It is also related to or classified as neolignan , ring assembly , 1-benzofurans , dimethoxybenzene , olefinic compound .


The molecule <smiles>CC(=O)N[C@@H](CCC[C@@H](C(=O)[O-])N)C(=O)[O-]</smiles> is a dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of N-acetyl-LL-2,6-diaminopimelic acid. It derives from a pimelate(2-). It is a conjugate base of a N-acetyl-LL-2,6-diaminopimelic acid.


The molecule <smiles>N[C@@H](CCCCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCCCC(O)=O)C(O)=O</smiles> is A 2-aminopimelic acid that has S-configuration. It is also related to or classified as 2-aminopimelic acid  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCC(C(=O)NCC1=CC=CS1)OC(=O)C2=NSC(=C2Cl)Cl</smiles> <smiles>CCC(C(=O)NCC1=CC=CS1)OC(=O)C2=NSC(=C2Cl)Cl</smiles> is 4,5-dichloro-3-isothiazolecarboxylic acid [1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl] ester. It is also related to or classified as aromatic carboxylic acid , thiazoles .


The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1OC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C)[H])(C)CC[C@@]([C@H]4C([O-])=O)([C@@H](C(C)C)C)C)C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1OC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C)[H])(C)CC[C@@]([C@H]4C([O-])=O)([C@@H](C(C)C)C)C)C)C</smiles> is major microspecies at pH 7.3. It has the role of fungal metabolite . It is also related to or classified as glycoside  . It is also related to or classified as carboxylic acid anion  . It is also related to or classified as triterpenoid  .


The molecule <smiles>CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)Cl)CC(=O)O</smiles> <smiles>CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)Cl)CC(=O)O</smiles> is 2-[(2S,4aS,12aR)-8-[[(4-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@H]([C@H]1C(=O)OC(=N1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is an oxazolidinone that is the N(6)-(4S)-4-[(1R)-1-hydroxyethyl]-5-oxo-1,3-oxazolidin-2-ylidene derivative of adenosine. Obtained by cyclocondensation of N(6)-threonylcarbamoyladenosine. It is a member of adenosines, an oxazolidinone, a gamma-lactone and a L-threonine derivative.


The molecule <smiles>C1=CC=C(C=C1)NC(=O)CC[C@@H](C(=O)O)N</smiles> is an L-glutamine derivative obtained by the formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of aniline. It is an anilide and a L-glutamine derivative. It is a tautomer of a N(5)-phenyl-L-glutamine zwitterion.


The molecule <smiles>O1C(OCC1)C(CC)C</smiles> <smiles>O1C(OCC1)C(CC)C</smiles> is A member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a sec-butyl group. It is also related to or classified as dioxolane , cyclic acetal .


The molecule <smiles>O1[C@@H]([C@H]([C@]2(C1=CC(=O)C(OC)=C2)CC=C)C)C3=CC=4OCOC4C=C3</smiles> <smiles>O1[C@@H]([C@H]([C@]2(C1=CC(=O)C(OC)=C2)CC=C)C)C3=CC=4OCOC4C=C3</smiles> is A neolignan with formula C20H20O5 that is isolated from Ocotea cymbarum and Piper wallichii. It is active against a variety of parasites including T. cruzi, the vector for Chagas disease. It has the role of antifeedant . It has the role of trypanocidal drug . It has the role of plant metabolite .      It is also related to or classified as enol ether  . It is also related to or classified as enone  . It is also related to or classified as neolignan , ring assembly , benzodioxoles , 1-benzofurans , cyclic ketone , olefinic compound .


The molecule <smiles>C[C@H](/C=C/C(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-sterol having double bonds in the 5-, 7- and 22-positions and a methylene group at position 24. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane.


The molecule <smiles>CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)O)O</smiles> is a member of the class of 8,8'-bicoumarins that is kotanin in which the methoxy groups at the 7 and 7' positions are replaced by hydroxy groups. A fungal metabolite, its isolation from Aspergillus niger was first reported in 1979. It has a role as an Aspergillus metabolite. It is a conjugate acid of an orlandin(1-).


The molecule <smiles>O=C1NCC(=O)N2[C@]1(O)CCC2</smiles> <smiles>O=C1NCC(=O)N2[C@]1(O)CCC2</smiles> is Cyclo-(2-hydroxy-Pro-Gly). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1C(=O)N2[C@H](N1)[C@]3(C[C@@H]4C(=O)N[C@@](O3)(C5=NC6=CC=CC=C6C(=O)N45)C)C7=CC=CC=C72</smiles> is a fumiquinazoline obtained by oxidative spirocyclisation of fumiquinazoline A. It is a fumiquinazoline, an imidazoindole, an oxaspiro compound, an azaspiro compound and an organic heteroheptacyclic compound.


The molecule <smiles>CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C</smiles> is a piperidinecarboxamide-based amide-type local anaesthetic (amide caine) in which (S)-N-propylpipecolic acid and 2,6-dimethylaniline are combined to form the amide bond. It has a role as a local anaesthetic. It is a piperidinecarboxamide and a ropivacaine.


The molecule <smiles>CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-]</smiles> is an organic chloride salt having methyltrioctylammonium as the cation. It has a role as a phase-transfer catalyst. It is a quaternary ammonium salt and an organic chloride salt. It contains a methyltrioctylammonium.


The molecule <smiles>COC1=C(C=C(C=C1)C(=O)NC(=S)NCCO)Br</smiles> <smiles>COC1=C(C=C(C=C1)C(=O)NC(=S)NCCO)Br</smiles> is 3-bromo-N-[(2-hydroxyethylamino)-sulfanylidenemethyl]-4-methoxybenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCC(CCl)O</smiles> is a secondary alcohol that is butan-2-ol in which one of the methyl hydrogen atoms is substituted by chlorine. It has a role as a human metabolite. It is an organochlorine compound, a secondary alcohol and a volatile organic compound.


The molecule <smiles>C1CN(CC2=CC=CC=C21)C(=O)[C@@H]3[C@H]([C@@H]4CN5C(=O)C=CC=C5[C@H]3N4)CO</smiles> <smiles>C1CN(CC2=CC=CC=C21)C(=O)[C@@H]3[C@H]([C@@H]4CN5C(=O)C=CC=C5[C@H]3N4)CO</smiles> is LSM-11427. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)CCN</smiles> is a primary aliphatic amine that is butan-1-amine carrying a methyl substituent at position 3. It has a role as a plant metabolite and a bacterial metabolite.


The molecule <smiles>C[C@@H]1/C=C/C[C@@]([C@@H](C[C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)OC(=O)C3=CN=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C4=CN=CC=C4)(C)OC(=O)C</smiles> is a member of pyridines, an acetate ester, a macrocycle and a carbobicyclic compound. It has a role as a plant metabolite.


The molecule <smiles>CCCCCC/C=C\\C=C\\CC(=O)O</smiles> is a medium-chain polyunsaturated fatty acid that is dodecanoic acid containing two double bonds at positions 3 and 5 (the 3E,5Z-geoisomer). It is a medium-chain fatty acid, a polyunsaturated fatty acid and a straight-chain fatty acid. It is a conjugate acid of a (3E,5Z)-dodecadienoate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)CO)O)O</smiles> is a glycosylgalactose derivative consisting of D-galactose having an alpha-D-N-acetylgalactosaminyl residue attached at the 3-position. It is an amino disaccharide and a glycosylgalactose derivative.


The molecule <smiles>CSCCCCCCCCC(C(=O)O)NO</smiles> is an N-hydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position. It derives from a hexahomomethionine. It is a conjugate acid of a N-hydroxyhexahomomethioninate.


The molecule <smiles>CC1=CC2=C([C@@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O</smiles> is a tetrahydroisoquinoline alkaloid obtained from a Caribbean tunicate Ecteinascidia turbinata. Used for the treatment of soft tissue sarcoma and relapsed ovarian cancer. It has a role as an antineoplastic agent, a marine metabolite, an anti-inflammatory agent and an angiogenesis modulating agent. It is an organic heteropolycyclic compound, an azaspiro compound, an oxaspiro compound, a bridged compound, a lactone, a polyphenol, an acetate ester, a hemiaminal, an organic sulfide, a tertiary amino compound and an isoquinoline alkaloid.


The molecule <smiles>NC(=O)NN=Cc1ccc(o1)[N+]([O-])=O</smiles> <smiles>NC(=O)NN=Cc1ccc(o1)[N+]([O-])=O</smiles> is A semicarbazone resulting from the formal condensation of semicarbazide with 5-nitrofuraldehyde. A broad spectrum antibacterial drug, although with little activity against Pseudomonas species, it is used as a local application for burns, ulcers, wounds and skin infections. It has the role of antibacterial drug . It is also related to or classified as semicarbazone  . It is also related to or classified as nitrofuran antibiotic .


The molecule <smiles>OC(C/C=C\C(O)/C=C\CC)C=C</smiles> <smiles>OC(C/C=C\C(O)/C=C\CC)C=C</smiles> is A glycol that is (5Z,8Z)-1,5,8-undecatriene with the two hydroxy substituents located at positions 3 and 7. It is also related to or classified as glycol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as olefinic compound .


The molecule <smiles>CCOC(=O)C1=C(SC(=N1)NCCC2=CC=CC=C2)C</smiles> <smiles>CCOC(=O)C1=C(SC(=N1)NCCC2=CC=CC=C2)C</smiles> is 5-methyl-2-(2-phenylethylamino)-4-thiazolecarboxylic acid ethyl ester. It is also related to or classified as aromatic carboxylic acid , thiazoles .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4</smiles> is N-[(5S,6S,9S)-8-benzoyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O)O</smiles> is a carboxylic ester that is the methyl ester of (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It is a tetracenomycin, a polyphenol, a carbopolycyclic compound, a member of tetracenequinones and a methyl ester.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is a glycosyl alditol consisting of galactitol having a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl group attached at the 6-position. It derives from a galactitol.


The molecule <smiles>C[Si](C)(C)Cl</smiles> is a silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2,2,2-trifluoro-N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C</smiles> is a member of the class of chalcones that consists of trans-chalcone substituted by hydroxy groups at positions 4 and 2', a prenyl group at position 3' and a beta-D-glucopyranosyloxy group at position 4'. Isolated from the stem barks of Maclura tinctoria, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of chalcones, a polyphenol, a beta-D-glucoside and a monosaccharide derivative. It derives from a trans-chalcone.


The molecule <smiles>CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC</smiles> is a diterpene alkaloid with formula C32H45NO10 that is isolated from several Aconitum species. It has a role as a plant metabolite and a phytotoxin. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tetrol and a tertiary amino compound. It derives from a hydride of an aconitane.


The molecule <smiles>O1C(OCC1)CCCCCC#C</smiles> <smiles>O1C(OCC1)CCCCCC#C</smiles> is A member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 6-heptynyl group.   It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as dioxolane , cyclic acetal .


The molecule <smiles>CC(=O)N[C@@H](CCC(=O)OP(=O)([O-])[O-])C(=O)[O-]</smiles> is trianion of N-acetyl-L-gamma-glutamyl phosphate arising from deprotonation of carboxy and phosphate groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-acetyl-L-gamma-glutamyl phosphate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as 2-hydroxytetracosanoyl. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is sphinganine . It is also related to or classified as N-(2-hydroxyacyl)sphinganine  .


The molecule <smiles>COC1=CC=CC=C1NC(=O)C(=CC2=C(C=CC(=C2)[N+](=O)[O-])N3CCCC3)C#N</smiles> <smiles>COC1=CC=CC=C1NC(=O)C(=CC2=C(C=CC(=C2)[N+](=O)[O-])N3CCCC3)C#N</smiles> is 2-cyano-N-(2-methoxyphenyl)-3-[5-nitro-2-(1-pyrrolidinyl)phenyl]-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>CC(C)CC[N+]([O-])=O</smiles> <smiles>CC(C)CC[N+]([O-])=O</smiles> is A primary nitroalkane that is 2-methylbutane substituted by a nitro group at position 4. It is a herbivore-induced plant volatile found in the leaves of Oenothera biennis. It has the role of plant metabolite . It is also related to or classified as primary nitroalkane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(3-fluorophenyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. 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 a N-acetylmuramic acid 6-phosphate. It derives from a N-acetyl-beta-D-muramic acid. It is a conjugate acid of a N-acetyl-beta-muramate 6-phosphate.


The molecule <smiles>C1CC2CCC1C2</smiles> is a cyclic hydrocarbon consisting of cyclohexane with a methylene bridge linking positions 1 and 4. It is a bridged compound and a cyclic hydrocarbon.


The molecule <smiles>C1[NH2+]C(CC1)C2=CN=CC=C2</smiles> <smiles>C1[NH2+]C(CC1)C2=CN=CC=C2</smiles> is the conjugate acid of nornicotine; major microspecies at pH 7.3. It is also related to or classified as pyridine alkaloid , pyrrolidine alkaloid .


The molecule <smiles>C1=C(C=CC=C1C(=O)OCC)N</smiles> <smiles>C1=C(C=CC=C1C(=O)OCC)N</smiles> is A benzoate ester that is the ethyl ester of 3-aminobenzoic acid. Used (in the form of its methanesulfonate salt) as an anaesthetic for fish. It has the role of general anaesthetic . Its functional parent is 3-aminobenzoic acid . It is also related to or classified as benzoate ester , substituted aniline .


The molecule <smiles>C1=C(OC=C1COP(=O)(O)OP(=O)(O)O)CN</smiles> is a member of the class of furans that is 2-furylmethylamine substituted at position 4 by a diphosphooxymethyl group. It has a role as a bacterial metabolite. It is a member of furans, an organic diphosphate and a primary amino compound. It is a conjugate acid of a [5-(ammoniomethyl)-3-furyl]methyl diphosphate(2-).


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O</smiles> is a purine 2'-deoxyribonucleoside 5'-monophosphate having adenine as the nucleobase. It has a role as a fundamental metabolite. It is a purine 2'-deoxyribonucleoside 5'-monophosphate and a 2'-deoxyadenosine 5'-phosphate. It is a conjugate acid of a 2'-deoxyadenosine 5'-monophosphate(2-).


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)CC#N</smiles> <smiles>CC(C)CC#N</smiles> is an aliphatic nitrile that is 2-methylpropane substituted by a cyano group at position 1. It has the role of plant metabolite .  It is also related to or classified as aliphatic nitrile  . It is also related to or classified as volatile organic compound .


The molecule <smiles>CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O</smiles> is a monocarboxylic acid that is a 2-fluoro-[1,1'-biphenyl-4-yl] moiety linked to C-2 of propionic acid. A non-steroidal anti-inflammatory, analgesic and antipyretic, it is used as a pre-operative anti-miotic as well as orally for arthritis or dental pain. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a fluorobiphenyl and a monocarboxylic acid. It derives from a propionic acid. It derives from a hydride of a biphenyl.


The molecule <smiles>C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.C1=CC=C(C(=C1)C(=O)O)[O-]</smiles> is the salicylic acid salt of diphenhydramine. It has a role as a H1-receptor antagonist, an antiemetic, a sedative, an anti-allergic agent and a muscarinic antagonist. It is an organoammonium salt and a member of salicylates. It contains a diphenhydramine and a salicylate.


The molecule <smiles>C[C@H]1CCC/C=C/[C@H]2C=C[C@@H]([C@@H](O2)CC(=O)O1)O</smiles> is a macrolide that is 4,15-dioxabicyclo[9.3.1]pentadeca-9,12-dien-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1S,5S,9E,11R,14S stereoisomer). It is isolated from the marine-derived fungus Aspergillus ostianus and exhibits cytotoxic activity against mouse lymphocytic leukemia cells (L1210). It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a bridged compound, a cyclic ether, a macrolide and a secondary alcohol.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C</smiles> is the conjugate base of 3beta-hydroxyandrost-5-en-17-one 3-sulfate arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dehydroepiandrosterone sulfate.


The molecule <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)(O)[C@@H]6OC(C7=CC=C(C=C7)OC)=O)[H])[H])OC(C)=O)[H])CC)(COC)[C@@H](C[C@@H]3OC)O)[H]</smiles> <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)(O)[C@@H]6OC(C7=CC=C(C=C7)OC)=O)[H])[H])OC(C)=O)[H])CC)(COC)[C@@H](C[C@@H]3OC)O)[H]</smiles> is A diterpene alkaloid with formula C35H49NO11 that is isolated from several Aconitum species. It has the role of antifeedant . It has the role of xenobiotic . It has the role of phytotoxin . It has the role of plant metabolite . It has the role of human urinary metabolite .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  .    It is also related to or classified as polyether  . It is also related to or classified as acetate ester  . It is also related to or classified as diterpene alkaloid , aromatic ether , bridged compound , benzoate ester , organic heteropolycyclic compound , tertiary amino compound .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)[N+](=O)[O-])O)Br)Br)O)[N+](=O)[O-]</smiles> is a C-nitro compound which consists of a fluorescein skeleton substituted by bromo groups at positions 4 and 5 and nitro groups at positions 2 and 7. It is an organobromine compound, a C-nitro compound, an oxaspiro compound, a member of 2-benzofurans, a member of xanthenes and a lactone. It derives from a fluorescein. It is a conjugate acid of an eosin b(2-).


The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2CC(=O)NC(CC(=O)N)C3=CC(=C(C=C3)NCCC4=CC=CC=C4F)[N+](=O)[O-]</smiles> <smiles>C1=CC=C2C(=C1)C=CC=C2CC(=O)NC(CC(=O)N)C3=CC(=C(C=C3)NCCC4=CC=CC=C4F)[N+](=O)[O-]</smiles> is 3-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-3-[[2-(1-naphthalenyl)-1-oxoethyl]amino]propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=CC=C1O)OS(=O)(=O)O</smiles> is an aryl sulfate that is quinol (hydroquinone) with one of the two hydroxy groups substituted by a sulfo group. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. It is an aryl sulfate and a member of phenols. It derives from a hydroquinone. It is a conjugate acid of a quinol sulfate(1-).


The molecule <smiles>CCCCC/C=C\\C=C\\[C@H](CCCCCCCC(=O)O)O</smiles> is a 9-HODE in which the 9-hydroxy group has S-stereochemistry. It is a conjugate acid of a 9(S)-HODE(1-). It is an enantiomer of a 9(R)-HODE.


The molecule <smiles>OC([C@H]([C@H](CC)C)N)=O</smiles> <smiles>OC([C@H]([C@H](CC)C)N)=O</smiles> is the L-enantiomer of isoleucine. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of algal metabolite . It is a conjugate acid of L-isoleucinate .  It is also related to or classified as isoleucine  . It is also related to or classified as L-alpha-amino acid  . It is also related to or classified as aspartate family amino acid , proteinogenic amino acid .


The molecule <smiles>C=CC1CN1</smiles> is a vinylaziridine that consists of aziridine having a single vinyl group located at position 2. It is a vinylaziridine and a member of 2-vinylaziridines.


The molecule <smiles>C([C@@H](NC(=O)C)CSC(C(CO)O)=O)(=O)O</smiles> <smiles>C([C@@H](NC(=O)C)CSC(C(CO)O)=O)(=O)O</smiles> is an S-substituted N-acetyl-L-cysteine that is the thioester obtained by formal condensation of the carboxy group of glyceric acid with the thiol group of N-acetyl-L-cysteine. Its functional parent is glyceric acid . It is also related to or classified as S-substituted N-acetyl-L-cysteine  . It is also related to or classified as thioester  .


The molecule <smiles>C1CNCCC1NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3F)F</smiles> is a member of the class of pryrazoles that is 4-amino-1H-pyrazole-3-carboxylic acid in which the primary amino group has been acylated by a 2,6-difluorobenzoyl group and in which the carboxylic acid has been converted to a carboxamide by formal condensation with the primary amino group of 4-aminopiperidine. It is a CDK1, CDK2 and CDK17 kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of piperidines, a member of pyrazoles, a secondary carboxamide and a difluorobenzene.


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(N)=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(N)=O</smiles> is A fatty amide derived from oleic acid. It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as primary fatty amide  .


The molecule <smiles>CC1=C(C(=C(C(=N1)N=NC2=C(C=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)COP(=O)(O)O)C=O)O</smiles> is an arenesulfonic acid that is pyridoxal 5'-phosphate carrying an additional 2,4-disulfophenylazo substituent at position 6. It has a role as a purinergic receptor P2X antagonist. It is an arenesulfonic acid, a member of azobenzenes, a member of methylpyridines, a monohydroxypyridine, a pyridinecarbaldehyde and an organic phosphate. It derives from a pyridoxal 5'-phosphate. It is a conjugate acid of a 5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate.


The molecule <smiles>C=O</smiles> is an aldehyde resulting from the formal oxidation of methanol. It has a role as a carcinogenic agent, an allergen, an EC 3.5.1.4 (amidase) inhibitor, a disinfectant, an environmental contaminant, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a one-carbon compound and an aldehyde.


The molecule <smiles>OC(CC#CC(O)/C=C/CC)C=C</smiles> <smiles>OC(CC#CC(O)/C=C/CC)C=C</smiles> is A glycol that is (8E)-undeca-1,8-dien-5-yne with the two hydroxy substituents located at positions 3 and 7. It is also related to or classified as glycol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as acetylenic compound  . It is also related to or classified as olefinic compound .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=CC(=NC7=O)N)COP(=O)(O)O[C@@H]8[C@H](O[C@H]([C@@H]8O)N9C=CC(=NC9=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)CO)O)O</smiles> is an RNA fragment comprised of three guanosine, two adenosine and four cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-G-A-G-A-C-C-C-A-C.


The molecule <smiles>CCCCC/C=C\\C[C@@H]([C@H](C/C=C\\C/C=C\\CCCC(=O)[O-])O)O</smiles> is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoate.


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O)CO)[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O)CO)[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O</smiles> is A disaccharide that is alpha-D-mannopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-arabinopyranoside. Its functional parent is alpha-D-mannose . It is also related to or classified as glycosylmannose , beta-D-arabinopyranoside .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[NH+]1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3</smiles> is an organic cation that is the conjugate acid of bulbocapnine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a bulbocapnine.


The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O</smiles> is a 1,3-thiazolium cation that is the conjugate acid of thiamine(1+) monophosphate(1-). It has a role as a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a thiamine(1+) monophosphate(1-).


The molecule <smiles>O=C1O[C@H](C)[C@H]([C@@H]1C)CO[C@@H]2O[C@H](C)[C@H]([C@@H]2C)COC(=O)C[C@@H]3[C@H](C(=O)CC3)C/C=C\CC</smiles> <smiles>O=C1O[C@H](C)[C@H]([C@@H]1C)CO[C@@H]2O[C@H](C)[C@H]([C@@H]2C)COC(=O)C[C@@H]3[C@H](C(=O)CC3)C/C=C\CC</smiles> is Lasiojasmonate B. Its functional parent is jasmonic acid . It is also related to or classified as lipid  .


The molecule <smiles>COC1=CC=CC2=C1CCCC2CCCN1CCN(CC1)C1CCCCC1</smiles> <smiles>COC1=CC=CC2=C1CCCC2CCCN1CCN(CC1)C1CCCCC1</smiles> is A member of the class of tetralins that is tetralin that is substituted by 3-(4-cyclohexylpiperazin-1-yl)propyl and methoxy groups at positions 1 and 5, respectively. It is a sigma 2 (sigma2) receptor agonist (Ki = 0.68 nM) and exhibits antineoplastic and anti SARS-CoV-2 activities. It has the role of anticoronaviral agent . It has the role of sigma-2 receptor agonist . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as piperazines , aromatic ether , tetralins .


The molecule <smiles>CC(=O)C[C@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-].[K+]</smiles> is an organic potassium salt having 2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin potassium, an anticoagulant drug and rodenticide). It contains a (R)-warfarin(1-). It is an enantiomer of a (S)-warfarin potassium.


The molecule <smiles>CCCc1c(nn(-c2ccc(O)cc2)c1-c1ccc(O)cc1)-c1ccc(O)cc1</smiles> <smiles>CCCc1c(nn(-c2ccc(O)cc2)c1-c1ccc(O)cc1)-c1ccc(O)cc1</smiles> is A pyrazole that is 1H-pyrazole bearing three 4-hydroxyphenyl substituents at positions 1, 3 and 5 as well as a propyl substituent at position 4. Potent, subtype-selective estrogen receptor agonist (EC50 ~ 200 pM); displays 410-fold selectivity for ERalpha over ERbeta. Prevents ovariectomy-induced weight gain and loss of bone mineral density, and induces gene expression in the hypothalamus following systemic administration in vivo. It has the role of estrogen receptor agonist .  It is also related to or classified as phenols  . It is also related to or classified as pyrazoles .


The molecule <smiles>OC=1C(=C(CCCCCCC/C=C\C/C=C\CC=C)C=CC1)C(O)=O</smiles> <smiles>OC=1C(=C(CCCCCCC/C=C\C/C=C\CC=C)C=CC1)C(O)=O</smiles> is 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]benzoic acid. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>O[C@H]1C[NH2+][C@@H](C1)C([O-])=O</smiles> <smiles>O[C@H]1C[NH2+][C@@H](C1)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of trans-4-hydroxy-L-proline; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>P1(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(OC[C@H]3O[C@H]([C@@H]([C@@H]3O)O1)N4C=NC=5C(=NC=NC54)N)(=O)[O-])O)N6C=NC=7C(NC(=NC76)N)=O)(=O)[O-]</smiles> <smiles>P1(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(OC[C@H]3O[C@H]([C@@H]([C@@H]3O)O1)N4C=NC=5C(=NC=NC54)N)(=O)[O-])O)N6C=NC=7C(NC(=NC76)N)=O)(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 3',2'-cGAMP; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[N+](C)(C)[C@H](CC1=CC=C(C=C1)O)C(=O)[O-]</smiles> is a D-tyrosine derivative obtained by trimethylation of the amino function of D-tyrosine. It is a tyrosine betaine and a D-tyrosine derivative. It is an enantiomer of a L-tyrosine betaine.


The molecule <smiles>CCCCNC(=O)NS(=O)(=O)C1=CC=C(N)C=C1</smiles> <smiles>CCCCNC(=O)NS(=O)(=O)C1=CC=C(N)C=C1</smiles> is carbutamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>C1=CC=C(C=C1)C(C2=CC=CS2)(C(=O)O)O</smiles> is a 2-hydroxy monocarboxylic acid that is phenylacetic acid bearing hydroxy and 2-thenyl substituents at position 2. It has a role as a hapten. It is a member of thiophenes and a 2-hydroxy monocarboxylic acid. It derives from an acetic acid.


The molecule <smiles>C(CNC(=O)CCNC(=O)[C@H](O)C(COP(=O)([O-])[O-])(C)C)SS(=O)(=O)[O-]</smiles> <smiles>C(CNC(=O)CCNC(=O)[C@H](O)C(COP(=O)([O-])[O-])(C)C)SS(=O)(=O)[O-]</smiles> is (R)-4'-phospho-S-sulfopantetheine(3-). Its functional parent is D-pantetheine 4'-phosphate(2-) . It is also related to or classified as sulfur oxoanion , organophosphate oxoanion .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diglyceride where linoleoyl and oleoyl are the two acyl groups. It derives from a linoleic acid and an oleic acid.


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC</smiles> is A D-galactosyl-N-acylsphingosine in which the glycosidic bond has beta-configuration and the ceramide N-acyl group is specified as octanoyl. It is also related to or classified as N-acyl-beta-D-galactosylsphingosine  . It is also related to or classified as C8 beta-D-glycosyl N-acylsphingosine .


The molecule <smiles>C1C(=O)NC2=C(C=C(C=C2S1)CC(C(=O)O)N)O</smiles> is a member of the class of benzothiazines that is 3,4-dihydro-2H-1,4-benzothiazin-3-one bearing additional hydroxy and 2-amino-2-carboxyethyl substituents at positions 5 and 7 respectively. It has a role as a human metabolite. It is a benzothiazine, a lactam, a member of phenols and a non-proteinogenic alpha-amino acid.


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)[O-])=C)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)[O-])=C)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of calcidiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is calcidiol . It is also related to or classified as seco-cholestane conjugate , steroid glucosiduronic acid anion .


The molecule <smiles>C(NN=CC1=CC(OC)=C(C=C1)O)(=O)C=2C=CN=CC2</smiles> <smiles>C(NN=CC1=CC(OC)=C(C=C1)O)(=O)C=2C=CN=CC2</smiles> is ftivazide. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is a nucleoside 5'-diphosphate(3-) arising from deprotonation of all three OH groups of the diphosphate function of of inosine 5'-diphosphate (IDP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an IDP.


The molecule <smiles>Nc1nc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1</smiles> is A 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP bearing an additional bromo substituent at position 8 on the guanine ring. A membrane permeable cGMP analogue that activates protein kinase G (PKG). It is 4.3-fold more potent than cGMP in activating PKG1alpha and promotes relaxation of tracheal and vascular smooth muscle tissue in vitro. It has the role of muscle relaxant . It has the role of protein kinase G agonist . Its functional parent is 3',5'-cyclic GMP .  It is also related to or classified as organobromine compound  . It is also related to or classified as 3',5'-cyclic purine nucleotide .


The molecule <smiles>C[C@@H]1[C@@H](C(=O)O[C@@H]([C@@H](C(=O)O[C@@H]([C@@H](C(=O)O1)NC(=O)CNC(=O)C2=C(C(=CC=C2)O)O)C)NC(=O)CNC(=O)C3=C(C(=CC=C3)O)O)C)NC(=O)CNC(=O)C4=C(C(=CC=C4)O)O</smiles> is a crown compound that is enterobactin in which the pro-R hydrogens at positions 2, 6 and 10 of the trilactone backbone are replaced by methyl groups, and in which a glycine spacer separates the trilactone backbone from each of the catecholamide arms. It is the endogenous siderophore of Bacillus subtilis, used for the acquisition of iron. It has a role as a metabolite and a bacterial metabolite. It is a crown compound, a member of catechols and a macrocyclic lactone.


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)[O-])(C)C)[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)[O-])(C)C)[H])[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of calcidiol 25-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is calcidiol . It is also related to or classified as seco-cholestane conjugate , steroid glucosiduronic acid anion .


The molecule <smiles>C(C(NCCN(C(C)C)C(C)C)=O)N1C(=O)CCC1</smiles> <smiles>C(C(NCCN(C(C)C)C(C)C)=O)N1C(=O)CCC1</smiles> is pramiracetam. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCC(C=O)O</smiles> is a long-chain aldehyde that is octadecanal in which one of the hydrogens at position 2 is replaced by a hydroxy group. It is a long-chain fatty aldehyde and a secondary alcohol.


The molecule <smiles>Nc1nc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1</smiles> is an organophosphate oxoanion that is the conjugate base of 8-bromo-3',5'-cyclic GMP, arising from deprotonation of the phosphate OH group. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@@]12N(C(=O)\C(C1=O)=C(\C)[O-])C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]</smiles> <smiles>[H][C@@]12N(C(=O)\C(C1=O)=C(\C)[O-])C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]</smiles> is an organic anion that is the conjugate base of alpha-cyclopiazonic acid; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>C1=CC(=C(C(=C1)Cl)C2=C3C=CC(=NN3C=NC2=O)SC4=C(C=C(C=C4)F)F)Cl</smiles> is a member of the class of pyrimidopyridazines that is 6H-pyrimido[1,6-b]pyridazin-6-one substituted at positions 2 and 5 by (2,4-difluorophenyl)sulfanyl and 2,6-dichlorophenyl groups respectively It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an anti-inflammatory drug and an apoptosis inducer. It is a pyrimidopyridazine, a difluorobenzene, a dichlorobenzene and an aryl sulfide.


The molecule <smiles>CNC(=O)N(CCC[C@@H](C(=O)[O-])[NH3+])O</smiles> is an L-citrulline derivative in which the delta-nitrogen atoms carries a hydroxy group and one of the omega-nitrogen atoms carries a methyl group; major species at pH 7.3. It is an amino acid zwitterion and a non-proteinogenic L-alpha-amino acid. It derives from a L-citrulline zwitterion.


The molecule <smiles>S(NC1=NC(=CS1)C)(=O)(=O)C2=CC=C(C=C2)N</smiles> <smiles>S(NC1=NC(=CS1)C)(=O)(=O)C2=CC=C(C=C2)N</smiles> is sulfamethylthiazole.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>CCC1=C(C(=O)C=NN1C2=CC=C(C=C2)Cl)C(=O)O</smiles> is a pyridazinone that is 1-(p-chlorophenyl)pyridazin-4-one which is substituted at positione 5 and 6 by carboxy and ethyl groups, respectively. It is used (particularly as the potassium salt, known as clofencet-potassium) as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has a role as a chemical hybridisation agent. It is a member of monochlorobenzenes, a monocarboxylic acid, a pyridazinone and a biaryl. It is a conjugate acid of a clofencet(1-).


The molecule <smiles>[Na+].Nc1nc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1</smiles> <smiles>[Na+].Nc1nc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1</smiles> is an organic sodium salt having 8-bromoguanosine 3',5'-cyclic phosphate as the counterion. A membrane permeable cGMP analogue that activates protein kinase G (PKG). It is 4.3-fold more potent than cGMP in activating PKG1alpha and promotes relaxation of tracheal and vascular smooth muscle tissue in vitro. It has the role of muscle relaxant . It has the role of protein kinase G agonist . It is also related to or classified as organic sodium salt .


The molecule <smiles>NC(CC=C)C(O)=O</smiles> <smiles>NC(CC=C)C(O)=O</smiles> is A glycine derivative that is glycine substituted by a prop-1-en-3-yl group at position 2. It has the role of EC 4.1.1.15 (glutamate decarboxylase) inhibitor .  It is also related to or classified as alpha-amino acid  . It is also related to or classified as glycine derivative , olefinic compound .


The molecule <smiles>O=C(NC12CC3CC(C1)CC(C2)C3)C4=NN(C=5C4=CC=CC5)CCCC(O)C</smiles> <smiles>O=C(NC12CC3CC(C1)CC(C2)C3)C4=NN(C=5C4=CC=CC5)CCCC(O)C</smiles> is AKB48 N-(4-hydroxypentyl) metabolite. It is also related to or classified as indazoles , aromatic amide .


The molecule <smiles>S(NC1=CC(=NS1)C)(=O)(=O)C2=CC=C(C=C2)N</smiles> <smiles>S(NC1=CC(=NS1)C)(=O)(=O)C2=CC=C(C=C2)N</smiles> is sulfasomizole.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>C(CCCC/C=C/C1=N[C@H]1C(=O)O)CCCCC=C(Br)Br</smiles> is a 2H-azirine that is 2H-azirene-2-carboxylic acid substituted by a 13,13-dibromotrideca-1,12-dien-1-yl group at position 3 (the 2R stereoisomer). It is isolated from the marine sponge Siliquariaspongia sp. and exhibits antibacterial properties. It has a role as a metabolite and an antibacterial agent. It is a monocarboxylic acid and an organobromine compound. It derives from a 2H-azirine.


The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is an doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of aldehydo-D-galactose 6-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[Na+].CCCC([O-])=O</smiles> <smiles>[Na+].CCCC([O-])=O</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of butyric acid by a sodium ion. It has the role of geroprotector . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It is also related to or classified as organic sodium salt .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H](OCC=2C=CC=CC2)OC1)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H](O)[C@H](O5)C(O)=O)O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H](OCC=2C=CC=CC2)OC1)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H](O)[C@H](O5)C(O)=O)O)O)O)O</smiles> is A tetrasaccharide derivative that is beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl in which the reducing end hydroxy hydrogen has been replaced by a benzyl group. It is also related to or classified as glycoside  . It is also related to or classified as carbohydrate acid derivative , tetrasaccharide derivative .


The molecule <smiles>[C]#C</smiles> <smiles>[C]#C</smiles> is ethynyl.  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as organic radical .


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)[O-])(C)C)[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)[O-])(C)C)[H])[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of calcitriol 25-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is calcitriol . It is also related to or classified as seco-cholestane conjugate , steroid glucosiduronic acid anion .


The molecule <smiles>CCC1=C(NC(=O)CSC(=O)NNC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)OC(C)(C)C)C=CC=C1</smiles> <smiles>CCC1=C(NC(=O)CSC(=O)NNC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)OC(C)(C)C)C=CC=C1</smiles> is A carbohydrazide that is L-tryptophan in which the amino and carboxy groups are substituted by tert-butoxycarbonyl and 2-({[2-(2-ethylanilino)-2-oxoethyl]sulfanyl}carbonyl)hydrazinyl groups, respectively. It is a potent and reversible inhibitor of human cathepsin L (IC50 = 56 nM). It has the role of antiplasmodial drug . It has the role of cathepsin L (EC 3.4.22.15) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tert-butyl ester  . It is also related to or classified as carbohydrazide  .  It is also related to or classified as thioester  . It is also related to or classified as L-tryptophan derivative .


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A pyrimidine ribonucleoside 5'-triphosphate having uracil as the nucleobase. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of UTP(4-) . It is a conjugate acid of UTP(3-) . It is also related to or classified as uridine 5'-phosphate , pyrimidine ribonucleoside 5'-triphosphate .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCC/C=C/C(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,10R)-10-hydroxyundec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#17 and a (2E,10R)-10-hydroxyundec-2-enoic acid.


The molecule <smiles>CC(C)(C)N1C=NC2=C1C(=O)N(C(=O)N2C(C)(C)C)C(C)(C)C</smiles> <smiles>CC(C)(C)N1C=NC2=C1C(=O)N(C(=O)N2C(C)(C)C)C(C)(C)C</smiles> is A deuterated isotopologue of caffeine in which the nine hydrogens contained in the 1, 3, and 7 methyl groups are substituted with deuterium. It has the role of adenosine receptor antagonist . It is also related to or classified as oxopurine , deuterated compound .


The molecule <smiles>COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1</smiles> <smiles>COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1</smiles> is A benzamide obtained by formal condensation of the carboxy group of 4-fluorobenzoic acid with the primary amino group of 2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethylamine. Highly potent selective 5-HT1A receptor full agonist (pKi values are 9.0, 6.6, 7.5, 6.6 and < 6.0 for 5-HT1A, 5-HT1B, 5-HT1C, 5-HT2 and 5-HT3 receptors respectively). Possibly binds between the agonist binding site and the G protein interaction switch site, affecting the activation mechanism, and may display positive cooperativity. Anxiolytic following central administration in vivo. It has the role of anxiolytic drug . It has the role of serotonergic agonist .  It is also related to or classified as organofluorine compound  . It is also related to or classified as benzamides , N-alkylpiperazine , N-arylpiperazine , methoxynaphthalene .


The molecule <smiles>[H][C@@]12CCCC[C@@]1([H])[C@@H]([C@H](C)C=C2)c1cc(OC)c(CO)c(=O)o1</smiles> <smiles>[H][C@@]12CCCC[C@@]1([H])[C@@H]([C@H](C)C=C2)c1cc(OC)c(CO)c(=O)o1</smiles> is solanapyrone E.  It is also related to or classified as solanapyrone  . It is also related to or classified as octahydronaphthalenes .


The molecule <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)OC)C(=C1)OC)[O-])O</smiles> <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)OC)C(=C1)OC)[O-])O</smiles> is A phenolate anion that is the conjugate base of 4-O-methylxanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .


The molecule <smiles>C[NH+]1CCC2=C(C1)C1=C(CC3=C2C=CC=C3)C=CC=C1</smiles> <smiles>C[NH+]1CCC2=C(C1)C1=C(CC3=C2C=CC=C3)C=CC=C1</smiles> is A tertiary ammonium ion that is the conjugate acid of setiptiline obtained by protonation of the tertiary amino group. Major microspecies at pH 7.3. It is a conjugate acid of setiptiline . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>C[C@H]1C[NH+]([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@H]1O)C</smiles> is an ammonium ion obtained by the protonation of the tertiary amino group of the fumigaclavine B; major species pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fumigaclavine B.


The molecule <smiles>[H]C(=O)c1c(OC)cc(oc1=O)[C@@H]1[C@H](C)C=C[C@]2([H])CCCC[C@@]12[H]</smiles> <smiles>[H]C(=O)c1c(OC)cc(oc1=O)[C@@H]1[C@H](C)C=C[C@]2([H])CCCC[C@@]12[H]</smiles> is solanapyrone D.  It is also related to or classified as solanapyrone  . It is also related to or classified as octahydronaphthalenes , pyrancarbaldehyde .


The molecule <smiles>[H+].COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1</smiles> <smiles>[H+].COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1</smiles> is A singly-charged organic cation obtained by protonation of 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide. It is a conjugate acid of 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>[H]C(=O)c1c(NCCO)cc(oc1=O)[C@@H]1[C@@H](C)C=C[C@@]2([H])CCCC[C@@]12[H]</smiles> <smiles>[H]C(=O)c1c(NCCO)cc(oc1=O)[C@@H]1[C@@H](C)C=C[C@@]2([H])CCCC[C@@]12[H]</smiles> is solanapyrone C.  It is also related to or classified as solanapyrone  . It is also related to or classified as octahydronaphthalenes , pyrancarbaldehyde .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)O</smiles> is an icosadienoic acid with double bonds at positions 11 and 14 (both Z). It has a role as a metabolite. It is a conjugate acid of an (11Z,14Z)-icosadienoate. It derives from a hydride of an icosanoic acid.


The molecule <smiles>O(C=1C=C(CCC(=NO)C)C=CC1O)C</smiles> <smiles>O(C=1C=C(CCC(=NO)C)C=CC1O)C</smiles> is 4-(4-hydroxy-3-methoxyphenyl)butan-2-one oxime. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>OC(CC(CC)O)=O</smiles> <smiles>OC(CC(CC)O)=O</smiles> is A short-chain fatty acid that is valeric acid in which one of the methylene hydrogens at position 3 has been replaced by a hydroxy group. Its functional parent is valeric acid . It is also related to or classified as short-chain fatty acid  . It is also related to or classified as 3-hydroxy fatty acid  . It is also related to or classified as ketone body .


The molecule <smiles>CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C</smiles> <smiles>CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C</smiles> is A 3-oxo-Delta(4) steroid that is gon-4-en-3-one that carries ethyl, hydroxy, and ethynyl groups at positions 13, 17 and 17, respectively.  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as 17-hydroxy steroid .


The molecule <smiles>CN1CCC2=C(C1)C1=C(CC3=C2C=CC=C3)C=CC=C1</smiles> <smiles>CN1CCC2=C(C1)C1=C(CC3=C2C=CC=C3)C=CC=C1</smiles> is A tetracyclic antidepressant that is 2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine carrying a methyl group at position 2. Its maleate salt is used for the treatment of depression in Japan. It has the role of alpha-adrenergic antagonist . It has the role of serotonergic antagonist . It is also related to or classified as tetracyclic antidepressant , tertiary amino compound .


The molecule <smiles>C1=CC(=O)C(=O)C=C1C[C@@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of L-dopaquinone arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-dopaquinone.


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O</smiles> is a myricetin O-glucuronide that is myricetin with a beta-D-glucosiduronic acid residue attached at the 5-position. It has a role as a metabolite. It is a myricetin O-glucuronide, a pentahydroxyflavone, a member of flavonols and a monosaccharide derivative.


The molecule <smiles>C[n+]1ccc(cc1)-c1ccccc1</smiles> <smiles>C[n+]1ccc(cc1)-c1ccccc1</smiles> is A pyridinium ion that is N-methylpyridinium having a phenyl substituent at the 4-position. It has the role of herbicide . It has the role of neurotoxin . It has the role of apoptosis inducer . It has the role of human xenobiotic metabolite . It is also related to or classified as pyridinium ion .


The molecule <smiles>S(OCC1OC(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C(O)C(O)C1O)(O)(=O)=O</smiles> <smiles>S(OCC1OC(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C(O)C(O)C1O)(O)(=O)=O</smiles> is 1-O-Caffeoyl-(b-D-glucose 6-O-sulfate). Its functional parent is hydroxycinnamic acid . It is also related to or classified as glycoside  .


The molecule <smiles>CC(=C)C1CCC(=CC1)C(=O)[O-]</smiles> is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of perillic acid; principal microspecies at pH 7.3. It is a conjugate base of a perillic acid.


The molecule <smiles>COc1cc(\C=C\CCCC\C=C\C=C\C)oc(=O)c1CO</smiles> <smiles>COc1cc(\C=C\CCCC\C=C\C=C\C)oc(=O)c1CO</smiles> is A prosolanapyrone that is prosolanapyrone I in which one of the hydrogens of the methyl substituent at position 3 of the pyrone ring is substituted by a hydroxy group. It is also related to or classified as primary alcohol  . It is also related to or classified as prosolanapyrone .


The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C2=CC(=C3C4=CC(=C(C=C4OC3=C2OC)OC)O)OC)O)C</smiles> is a member of the class of dibenzofurans that is 3,6,9-trimethoxydibenzo[b,d]furan-2-ol substituted by a 4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl substituent at position 3. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite and an antineoplastic agent. It is an aromatic ether, a member of dibenzofurans and a member of phenols.


The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C([C@@H]1O)=CC(CC3)=O)C)([C@H](C[C@@]4([C@@](CC[C@@]24[H])(O)C(CO)=O)C)O)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3(C([C@@H]1O)=CC(CC3)=O)C)([C@H](C[C@@]4([C@@](CC[C@@]24[H])(O)C(CO)=O)C)O)[H])[H]</smiles> is A C21-steroid that is cortisol bearing an additional hydroxy substituent at the 6beta-position. In humans, it is produced as a metabolite of cortisol by cytochrome p450-3A4 (CYP3A4, an important enzyme involved in the metabolism of a variety of exogenous and endogenous compounds) and can be used to detect moderate and potent CYP3A4 inhibition in vivo. It has the role of probe . It has the role of mammalian metabolite . It has the role of human metabolite . Its functional parent is cortisol . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 21-hydroxy steroid , 6beta-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>Cl.OCCNCCCOC1=C(Cl)C(Cl)=CC=C1</smiles> <smiles>Cl.OCCNCCCOC1=C(Cl)C(Cl)=CC=C1</smiles> is 2,3-DCPE hydrochloride is a selectively induces apoptosis and downregulates Bcl-XL protein expression in various human cancer cells versus normal cells in vitro. It is also related to or classified as organic molecular entity .


The molecule <smiles>S(NC(C=C(C)C)=O)(=O)(=O)C1=CC=C(C=C1)N</smiles> <smiles>S(NC(C=C(C)C)=O)(=O)(=O)C1=CC=C(C=C1)N</smiles> is sulfadicramide.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>C[N+](C)(C)C[C@H](CC(=O)[O-])O</smiles> is the (S)-enantiomer of carnitine. It is a conjugate base of a (S)-carnitinium. It is an enantiomer of a (R)-carnitine.


The molecule <smiles>Cl.COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1</smiles> <smiles>Cl.COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1</smiles> is A hydrochloride salt that is obtained by reaction of 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide with one equivalent of hydrogen chloride. Highly potent selective 5-HT1A receptor full agonist (pKi values are 9.0, 6.6, 7.5, 6.6 and < 6.0 for 5-HT1A, 5-HT1B, 5-HT1C, 5-HT2 and 5-HT3 receptors respectively). Possibly binds between the agonist binding site and the G protein interaction switch site, affecting the activation mechanism, and may display positive cooperativity. Anxiolytic following central administration in vivo. It has the role of anxiolytic drug . It has the role of serotonergic agonist . It is also related to or classified as hydrochloride .


The molecule <smiles>S1C(NC(C1)C(O)=O)C(C)(C)C</smiles> <smiles>S1C(NC(C1)C(O)=O)C(C)(C)C</smiles> is 2-(tert-butyl)-1,3-thiazolane-4-carboxylic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC(C[C@H](CC)O)=O</smiles> <smiles>OC(C[C@H](CC)O)=O</smiles> is A 3-hydroxypentanoic acid in which the chiral centre at position 3 has S-configuration. It is a conjugate acid of (S)-3-hydroxypentanoate . It is also related to or classified as 3-hydroxypentanoic acid  .


The molecule <smiles>C(=C/C(NCC)=O)\C1=CC(Br)=CC=C1</smiles> <smiles>C(=C/C(NCC)=O)\C1=CC(Br)=CC=C1</smiles> is cinromide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O</smiles> is a member of the class of tetracyclines with formula C22H23ClN2O8 isolated from Streptomyces aureofaciens. It has a role as an antiprotozoal drug, a fluorescent probe, a calcium ionophore and an antibacterial drug. It is a member of monochlorobenzenes, a tertiary amino compound, a tertiary alcohol, a monocarboxylic acid amide, a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a conjugate acid of a chlortetracycline(1-).


The molecule <smiles>NNC(N)=N</smiles> <smiles>NNC(N)=N</smiles> is A one-carbon compound whose unique structure renders it capable of acting as a derivative of hydrazine, guanidine or formamide. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as guanidines , one-carbon compound .


The molecule <smiles>CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(O)=O)C1=O</smiles> <smiles>CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(O)=O)C1=O</smiles> is A benzazepine that is benazeprilat in which the carboxy group of the 2-amino-4-phenylbutanoic acid moiety has been converted to the corresponding ethyl ester. It is used (generally as its hydrochloride salt) as a prodrug for the angiotensin-converting enzyme inhibitor benazeprilat in the treatment of hypertension and heart failure. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of prodrug . Its functional parent is benazeprilat . It is also related to or classified as ethyl ester  . It is also related to or classified as lactam  . It is also related to or classified as benzazepine  . It is also related to or classified as dicarboxylic acid monoester .


The molecule <smiles>FCCCCCN1N=C(C(=O)NC23CC4CC(C2)CC(C3)C4)C=5C1=CC=CC5</smiles> <smiles>FCCCCCN1N=C(C(=O)NC23CC4CC(C2)CC(C3)C4)C=5C1=CC=CC5</smiles> is AKB48 N-(5-Fluoropentyl) analog. It is also related to or classified as indazoles , aromatic amide .