mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@](CC3)([C@@]5([C@@](CC4)(C([C@H](CC5)O)(C)C)[H])C)[H])C)C)[H])C)[H])(C)C)C</smiles> is A pentacyclic triterpenoid that consists of tetrahymanol carrying an additional methyl substituent at the 2beta-position. It has the role of bacterial metabolite. Its functional parent is tetrahymanol.  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>C1CC2C1C3C2C4C3C5C4C(C5)CCCCCCO</smiles> is a fatty alcohol that is 1-hexanol substituted by a [5]-ladderane at position 6. It is a fatty alcohol and a ladderane.
The molecule <smiles>[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is the D-glycero-diastereomer of alpha-D-manno-heptopyranose; a key structural component of the outer cell membrane in Gram-negative bacteria, found in the conserved core oligosaccharide region. It is also related to or classified as aldoheptose .
The molecule <smiles>C[NH+](C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> is A 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium resulting from the protonation of the tertiary amino group of escitalopram. It is a conjugate acid of escitalopram. It is also related to or classified as 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium .
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate that is 2'deoxycytidine-5'-triphosphate substituted by a hydroxymethyl group at position 5. It derives from a CTP.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C</smiles> is A pentacyclic triterpenoid having a 3beta- (21alpha-) hydroxy-substituted gammacerane structure. It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>CCCCCCC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyoctanoic acid. It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 2-hydroxyoctanoic acid. It is a conjugate acid of a 2-hydroxyoctanoyl-CoA(4-).
The molecule <smiles>C(CC(C(=O)O)N)CNC(=O)N</smiles> is the parent compound of the citrulline class consisting of ornithine having a carbamoyl group at the N(5)-position. It has a role as a hapten and a Daphnia magna metabolite. It is a conjugate acid of a citrullinate.
The molecule <smiles>[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is an aldoheptose in pyranose cyclic form with L-glycero-alpha-D-manno stereochemistry. It is also related to or classified as aldoheptose .
The molecule <smiles>CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> is A 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has R-configuration at the chiral centre. It is the inactive enantiomer of citalopram. It is also related to or classified as 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile .
The molecule <smiles>FC1=CC=C(C=C1)C(C(=N)O)(C=2C=CC=CC2)C3=CC=C(F)C=C3</smiles> is senicapoc is an orally bioavailable inhibitor of the calcium-activated potassium channel KCa3.1 (Gardos channel; KCNN4; IK-1; SK4), with potential anti-inflammatory and immunomodulatory activities. Upon oral administration, senicapoc targets, binds to and inhibits KCa3.1. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O</smiles> is a member of the class of coumestans that is coumestan with hydroxy substituents at positions 3 and 9. It has a role as an anti-inflammatory agent, an antioxidant and a plant metabolite. It is a member of coumestans, a delta-lactone and a polyphenol. It derives from a coumestan.
The molecule <smiles>CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CNC3=C2C=C(C=N3)C2=CC=C(Cl)C=C2)=C1F</smiles> is A pyrrolopyridine that is 1H-pyrrolo[2,3-b]pyridine which is substituted at position 5 by a p-chlorophenyl group and at positions 3 by a 3-amino-2,6-difluorobenzoyl group, the amino group of which has undergone formal condensation with propane-1-sulfonic acid to give the corresponding sulfonamide. An inhibitor of BRAF and other kinases. It has the role of antineoplastic agent. It has the role of B-Raf inhibitor. It is also related to or classified as sulfonamide . It is also related to or classified as difluorobenzene . It is also related to or classified as pyrrolopyridine, aromatic ketone, monochlorobenzenes.
The molecule <smiles>[H][C@]12OP(O)(=O)O[C@@]1([H])[C@@H](O[C@@H]2COP(O)(O)=O)n1ccc(N)nc1=O</smiles> is A 2',3'-cyclic pyrimidine nucleotide that is CMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. Its functional parent is cytidine 5'-monophosphate. It is also related to or classified as 2',3'-cyclic pyrimidine nucleotide, cytidine 5'-phosphate.
The molecule <smiles>C(CCN)CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)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)O)O)O</smiles> is a trisaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 a beta-D-glucosyl-(1->4)-alpha-D-glucosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C</smiles> is an acyl-CoA oxoanion obtained from (R)-carnitinyl-CoA betaine in which three protons have been removed from the phosphate groups. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>[H]C(CCCCCC)=C([H])CCCCCCCCCCCCCCC</smiles> is A tricosene that has a double bond at position 7 (unspecified configuration). It has the role of pheromone. It has the role of animal metabolite. It is also related to or classified as tricosene.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=S)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=S)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=S)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=S)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)OP(=S)(O)O</smiles> is a phosphorothioate oligonucleotide consisting of four deoxyguanosine, six deoxycytidine, four deoxyadenosine and four thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence A-G-C-C-G-C-G-A-C-T-T-C-T-A-G-A-C-T. It has a role as an antigen and an antisense oligonucleotide.
The molecule <smiles>CC(C)C(=O)CC(O)=O</smiles> is A branched-chain fatty acid that is 4-methylpentanoic acid carrying an oxo substituent at C-3. Its functional parent is valeric acid. It is a conjugate acid of 4-methyl-3-oxopentanoate. It is also related to or classified as 3-oxo fatty acid, branched-chain fatty acid.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C</smiles> is gammacerane. It is also related to or classified as triterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>OC(=O)\C=C/C(O)=O.C[C@@H](CN1CCC(CC2=CC=CC=C2)CC1)[C@@H](O)C1=CC=C(O)C=C1</smiles> is the maleic acid salt of Ro 25-6981. It is a potent and selective antagonist of GluN2B-containing NMDA receptors. It has the role of antidepressant. It has the role of anticonvulsant. It has the role of NMDA receptor antagonist. It has the role of neuroprotective agent. It is also related to or classified as maleate salt.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCC[C@H](CC(=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)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z)-3-hydroxyicosenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,11Z)-3-hydroxyicosenoyl-CoA.
The molecule <smiles>O=C1OCC(C(=O)OC[C@@]2(O)[C@H]3C(=O)OCC(=C[C@@H]3[C@@H](C(C)C)CC2)C(=O)O)=C[C@H]4[C@H]1[C@@](O)(CC[C@@H]4C(C)C)COC(=O)/C(=C/[C@@H]5[C@@H](C(C)C)CC[C@@]6([C@H]5C(=O)OC6)O)/CO</smiles> is Trivirensol C. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CCCCC(C)[NH3+]</smiles> is A primary aliphatic ammonium ion that is the conjugate acid of 2-hexanamine resulting from the protonation of the amino group; Major species at pH 7.3. It is a conjugate acid of 2-hexanamine. It is also related to or classified as primary aliphatic ammonium ion .
The molecule <smiles>[NH3+]CCC[NH2+]CCCC[NH2+]CCC=O</smiles> is major microspecies at pH 7.3. Its functional parent is spermine(4+). It is also related to or classified as aldehyde .
The molecule <smiles>C1CCN(CC1)CCC(C2CCCC2)(C3=CC=CC=C3)O.Cl</smiles> is the hydrochloride salt of cycrimine. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease. It has a role as a muscarinic antagonist and an antiparkinson drug. It contains a cycrimine.
The molecule <smiles>C[NH+](C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> is A 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium resulting from the protonation of the tertiary amino group of (R)-citalopram. It is a conjugate acid of (R)-citalopram. It is also related to or classified as 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](CO)COP(=O)(O)OC[C@H](CO)O</smiles> is a member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the secondary hydroxy groups of (S,S)-glycero-1-phospho-1'-glycerol It derives from an oleic acid. It is a conjugate acid of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol(1-). It is an enantiomer of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol.
The molecule <smiles>C=1(C(CO)[NH3+])C=CC=CC1</smiles> is 2-hydroxy-1-phenylethan-1-aminium. It is also related to or classified as primary alcohol . It is also related to or classified as primary ammonium ion .
The molecule <smiles>CNCCC(Oc1cccc2ccccc12)c1cccs1</smiles> is duloxetine. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is also related to or classified as thiophenes.
The molecule <smiles>FC1(F)CCN(C=2N=C3C=C(OCCCN4CCCC4)C(OC)=CC3=C(N2)NC5CCN(CC5)C(C)C)CC1</smiles> is A member of the class of quinazolines that is quinazoline substituted by 4,4-difluoropiperidin-1-yl, [1-(propan-2-yl)piperidin-4-yl]amino, methoxy, and 3-(pyrrolidin-1-yl)propoxy groups at positions 2, 4, 6 and 7, respectively. It is a potent inhibitor of histone methyltransferases G9a and GLP (IC50 = <2.5 nM). It has the role of antineoplastic agent. It has the role of apoptosis inducer.  It is also related to or classified as organofluorine compound . It is also related to or classified as aromatic ether, pyrrolidines, quinazolines, aminopiperidine, secondary amino compound, tertiary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC</smiles> is an N-oleoylphosphatidylethanolamine(1-) in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a margarate and an oleate. It is a conjugate base of a N-oleoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>C(CCO)C(C)[NH3+]</smiles> is 5-hydroxypentan-2-aminium. It is also related to or classified as primary alcohol . It is also related to or classified as primary ammonium ion .
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is 5beta-androstane-3beta,17beta-diol. It is also related to or classified as androstane-3,17-diol . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3beta-hydroxy steroid .
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)O)O)O)O)C(=O)O)O)O)O</smiles> is an amino hexasaccharide made up of three units of alpha-D-Glcp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the glucosyl residues.
The molecule <smiles>O1C([C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@@H]1OC=3C=C4OC(CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is Prunin 3'',6''-di-p-coumarate. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)CCCO</smiles> is A methyl ketone that is pentan-2-one carrying a hydroxy group at position 5. It has the role of bacterial metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as pentanone, methyl ketone.
The molecule <smiles>C1[C@@H]2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is the (6R)-stereoisomer of 5,10-methylenetetrahydrofolic acid. It has a role as an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a (6R)-5,10-methylenetetrahydrofolate(2-).
The molecule <smiles>C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCCCC=O</smiles> is A dialkylresorcinol where the alkyl groups at positions 2 and 5 are hexyl and 7-oxoheptyl respectively. It is also related to or classified as resorcinols.
The molecule <smiles>C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CCC([C@]5([H])CC4)=C(C)C)C)C)C)[H])C)[H])(C)C)C</smiles> is A  triterpenoid that consists of hop-21-ene carrying an additional methyl substituent at the 2beta-position. Its functional parent is hop-21(22)-ene. It is also related to or classified as triterpenoid .
The molecule <smiles>C/C(=C/1\\C(=O)[C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)/O</smiles> is a member of alpha-cyclopiazonic acids. It is a conjugate acid of an alpha-cyclopiazonate. It is a tautomer of a (6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one.
The molecule <smiles>C1CCC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CCC([C@]5([H])CC4)=C(C)C)C)C)C)[H])C)[H])(C)C</smiles> is A triterpene consisting of hopane having a C=C double bond at the 21-position. It has the role of bacterial metabolite. It is also related to or classified as triterpene .
The molecule <smiles>C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCCCC([O-])=O</smiles> is A dialkylresorcinol where the alkyl groups at positions 2 and 5 are hexyl and 7-carboxyheptyl respectively. It is also related to or classified as resorcinols.
The molecule <smiles>CCCCC(=O)c1ccccc1</smiles> is an aromatic ketone that consists of benzene substituted by a pentanoyl group. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as aromatic ketone.
The molecule <smiles>C1=CC=C(C=C1)C(=O)CO</smiles> is a monohydroxyacetophenone that is acetophenone in which one of the methyl hydrogens has been replaced by a hydroxy group. It is a primary alcohol, a primary alpha-hydroxy ketone and a monohydroxyacetophenone.
The molecule <smiles>O1C2=C(C=3C(=CC=CC3)[N+](=C2C)[O-])C=C[C@@]1(CCC=C(CCC=C(C)C)C)C</smiles> is Aurachin F. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCCCCO</smiles> is A dialkylresorcinol where the alkyl groups at positions 2 and 5 are hexyl and 7-hydroxyheptyl respectively. It is also related to or classified as resorcinols.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=[NH+]c12</smiles> is the conjugate acid of coformycin arising from protonation of the imine nitrogen. It is a conjugate acid of coformycin. It is also related to or classified as organic cation.
The molecule <smiles>COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O</smiles> is a member of the class of 7-hydroxyisoflavones that is 7,4'-dihydroxyisoflavone substituted by a methoxy group at position 3'. It is isolated from the heart woods of Maackia amurensis subsp buergeri and Dalbergia louveli and exhibits antiplasmodial ativity. It has a role as a metabolite and an antiplasmodial drug. It is a methoxyisoflavone and a member of 7-hydroxyisoflavones.
The molecule <smiles>[C@H]([C@@H](/C=C/CCCCCCCCCCC)O)(NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO</smiles> is A galactosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-hexadecasphingosine. It has the role of marine metabolite. Its functional parent is docosanoic acid. Its functional parent is hexadecasphing-4-enine. It is also related to or classified as galactosylceramide .
The molecule <smiles>C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCCCC</smiles> is A dialkylresorcinol where the alkyl groups at positions 2 and 5 are hexyl and heptyl respectively. It is also related to or classified as resorcinols.
The molecule <smiles>C1CC(C2=CC=CC=C2C1)C3=NCCN3.Cl</smiles> is the hydrochloride salt of tetryzoline. It is used as a nasal decongestant. It has a role as a sympathomimetic agent, a vasoconstrictor agent and a nasal decongestant. It contains a tetryzoline(1+).
The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC)C</smiles> is a member of the class of 7-hydroxyisoflavones in which isoflavone is substituted by hydroxy groups at the 7 and 3' positions, a methoxy group at the 4' position and a prenyl group at position 5'. Isolated from the stem wood of Erythrina latissima, it exhibits antimicrobial and radical scavenging activities. It has a role as a metabolite, an antimicrobial agent and a radical scavenger. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones.
The molecule <smiles>C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCCO</smiles> is A dialkylresorcinol where the alkyl groups at positions 2 and 5 are hexyl and 5-hydroxypentyl respectively. It is also related to or classified as resorcinols.
The molecule <smiles>c1ccc2c(c1)ncc1nc[nH]c21</smiles> is 1H-imidazo[4,5-c]quinoline. It is also related to or classified as mancude organic heterotricyclic parent, imidazoquinoline.
The molecule <smiles>CCN(CC)CCCC(C)NC1=NC(=CC(=N1)NC2=CC3=C(C=C(N=C3C=C2)C)N)C.Cl.Cl.Cl</smiles> is a hydrochloride resulting from the formal reaction of NSC 23766 with 3 mol eq. of hydrogen chloride. An inhibitor of the signalling G-protein known as RAC1 (Ras-related C3 botulinum toxin substrate 1). It has a role as an EC 3.6.5.2 (small monomeric GTPase) inhibitor, an antiviral agent, an apoptosis inducer and a muscarinic antagonist. It contains a NSC 23766.
The molecule <smiles>[O-]C(=O)\C=C1OC(=O)C(Cl)=C\1</smiles> is the conjugate base of cis-2-chloro-4-carboxymethylenebut-2-en-1,4-olide. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCC</smiles> is A dialkylresorcinol where the alkyl groups at positions 2 and 5 are hexyl and pentyl respectively. It is also related to or classified as resorcinols.
The molecule <smiles>OC[C@H](O)COP([O-])([O-])=O</smiles> is A glycerol 1-phosphate(2-) that is the dianion of sn-glycerol 1-phosphate arising from deprotonation of both phosphate OH groups. It has the role of archaeal metabolite. It is also related to or classified as glycerol 1-phosphate(2-) .
The molecule <smiles>[Cl-].Nc1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1</smiles> is an organic chloride salt having 3,7-diamino-5-phenylphenazin-5-ium as the counterion. It is commonly used for staining Gram negative bacteria red in smears to contrast with the blue Gram positive organisms. It has the role of photosensitizing agent. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic chloride salt.
The molecule <smiles>O=C1C2=CC=C(OCC3N(CC)CCCC3)C=C2CN1C4C(=O)NC(=O)CC4</smiles> is A member of the class of isoindoles that is 2,3-dihydro-1H-isoindol-1-one substituted by 2,6-dioxopiperidin-3-yl and [(2R)-1-ethylpiperidin-2-yl]methoxy groups at positions 2 and 5, respectively. It is a molecular glue degrader of the WIZ transcription factor that induces fetal hemoglobin in eythroblasts, and a potential therapeutic agent for the treatment of Sickle cell disease. It is also related to or classified as isoindoles, aromatic ether, piperidones, tertiary amino compound, piperidines.
The molecule <smiles>COCCCCC(=O)c1ccccc1</smiles> is 5-methoxyvalerophenone. Its functional parent is valerophenone. It is also related to or classified as aromatic ketone.
The molecule <smiles>CO[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)N)CO</smiles> is guanosine with the hydrogen on the hydroxyl at position C-3' substituted with a methyl group. It has a role as a metabolite.
The molecule <smiles>CCCCCCCC[NH3+]</smiles> is an alkylaminium that is the conjugate acid of octan-1-amine resulting from the protonation of the primary amino group; Major species at pH 7.3. It is a conjugate acid of octan-1-amine. It is also related to or classified as alkylaminium .
The molecule <smiles>FC(F)(F)c1ccccc1</smiles> is A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group. It has the role of solvent. It has the role of environmental contaminant. Its functional parent is fluoroform. It is also related to or classified as fluorohydrocarbon, (trifluoromethyl)benzenes.
The molecule <smiles>CCOP(=O)(OCC)SCC[N+](C)(C)C</smiles> is the phosphorothioate obtained by formal condensation of diethyl phosphate with N,N,N-trimethyl-2-sulfanylethanaminium. An irreversible acetylcholinesterase inhibitor, its iodide salt is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a miotic. It is an organic thiophosphate, a member of phosphocholines and a quaternary ammonium ion.
The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](O)O[C@@H]2CO[C@@](C)(O[C@@H]12)C(O)=O</smiles> is A monosaccharide derivative that is beta-D-glucopyranose having a methyl group at the 3-position and a 1-carboxyethylidene group masking the 4-and 6-positions. Its functional parent is beta-D-glucose. It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C(CCC)CC[NH3+]</smiles> is hexan-1-aminium. It is a conjugate acid of 1-hexanamine. It is also related to or classified as alkylaminium .