mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phosphate; major species at pH 7.3. It derives from an octanoate. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phosphate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC[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,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-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,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA.
The molecule <smiles>O=C1C2=C(O)C=3C(=C(O)C=CC3O)C(=C2C(=O)C=4C1=C(C(=CC4)CC)C(=O)OC)O</smiles> is n-Isorhodomycinone. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>[C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O)[H])([C@@H](C[C@]2(C)[C@](CC1)([C@@H](CCC=C(C)C)C)[H])O)C)[H]</smiles> is A tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by methyl groups at positions 9beta, 10, and 14, and by hydroxy groups at positions 1 and 11alpha. It has the role of plant metabolite. Its functional parent is cucurbitadienol. It is also related to or classified as diol .  It is also related to or classified as secondary alcohol . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>OC1C[N@@]2CC[C@H]1CC2</smiles> is quinuclidine in which a hydrogen atom at position 3 is substituted by a hydroxy group.  It is also related to or classified as tertiary amine . It is also related to or classified as secondary alcohol . It is also related to or classified as quinuclidines.
The molecule <smiles>O(C=1C(C2C(C(CC(=C2)C)C3=C(O)C=C(O)C=C3)C(O)=O)=C(O)C=C(C1)/C=C/C4=C(O)C=C(O)C=C4)C5OC(C(O)C(O)C5O)C(O)=O</smiles> is 6-{2-[6-carboxy-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>OC[C@@H](O)CS</smiles> is A monothioglycerol that has R configuration. It is also related to or classified as monothioglycerol .
The molecule <smiles>CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine in which the acyl group is specified as (4E,7E,10E,13E,16E)-docosapentaenoyl. It has a role as a rat metabolite and a mouse metabolite.
The molecule <smiles>C1=CC(=CC2=[N+](C3=C(C=CC(=C3)N)C=C21)CCCC(=O)O)N.[O-]Cl(=O)(=O)=O</smiles> is a member of aminoacridines and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 465-2(1+).
The molecule <smiles>CCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O</smiles> is a hydroxypiperidine that is deoxynojirimycin in which the amino hydrogen is replaced by a butyl group. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor and an anti-HIV agent. It is a member of piperidines and a tertiary amino compound. It derives from a duvoglustat.
The molecule <smiles>[H]C(=O)NCc1ccccc1</smiles> is N-benzylformamide. Its functional parent is formamide. It is also related to or classified as formamides.
The molecule <smiles>OC(=O)C(N1C=CC=C1)C2=CC=CC=C2</smiles> is 2-Phenyl-2-(1H-pyrrol-1-yl)acetic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)OS(=O)(=O)[O-]</smiles> is a steroid sulfate oxoanion that is the conjugate base of 16alpha-hydroxydehydroepiandrosterone 3-sulfate, arising from deprotonation of the sulfate OH group; major species at pH 7.3. It is a conjugate base of a 16alpha-hydroxydehydroepiandrosterone 3-sulfate.
The molecule <smiles>[208Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 207.98123 and half-life of 2.898 years. It is also related to or classified as polonium atom .
The molecule <smiles>C(/C=C\CCCCC)[C@H](C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of (12R)-hydroxy-10,11-dihydroleukotriene E4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dicarboxylic acid monoanion, icosanoid anion.
The molecule <smiles>C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CNC4=CC=CC=C43</smiles> is a pyrrolopyrazine that is hexahydropyrrolo[1,2-a]pyrazine-1,4-dione bearing an indol-3-ylmethyl substituent at position 3 (the 3S,8aS-diastereomer, obtained by formal cyclocondensation of L-tryptophan and L-proline). It has a role as a metabolite. It is a pyrrolopyrazine, a member of indoles and a dipeptide.
The molecule <smiles>S1C(=CC=C1)C(OC2=CC=CC=C2)=O</smiles> is Phenyl thiophene-2-carboxylate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CC(C)CC/C=C(\\C)/[C@@H]1[C@H](CCC(=O)[C@H]1OC)C(C(F)(F)F)(C(F)(F)F)O</smiles> is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and perfluoro-2-hydroxypropan-2-yl groups, respectively. It has a role as an angiogenesis inhibitor. It is an organofluorine compound and an alicyclic ketone. It derives from a fumagalone.
The molecule <smiles>C1[C@@H](C=CC=C1C(=O)O)N</smiles> is the (S)-enantiomer of gabaculine. It has a role as a bacterial metabolite and an EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor. It is an enantiomer of a (R)-gabaculine.
The molecule <smiles>C[C@@H]1CC[C@H](C=C1)C(C)C</smiles> is A chiral monoterpene consisting of cyclohexene having isopropyl and methyl substitents at the 3- and 6-positions respectively. It is also related to or classified as cycloalkene . It is also related to or classified as monoterpene .
The molecule <smiles>Br.Br.O=NC=C1C=CN(C=C1)CCC[N+]2=CC=C(C=C2)C(=O)[NH-]</smiles> is K027. It has the role of cholinesterase reactivator. It is also related to or classified as oxime .
The molecule <smiles>O1C([C@H](OC(=O)C)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(O)C=C4)C</smiles> is Ikarisoside D. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)O)O)O)O</smiles> is an amino oligosaccharide that is an undecasaccharide in which two tetrasaccharide branches, each formed from fucose, galactose, N-acetylglucosamine and mannose residues linked alpha(1->2), beta(1->4) and beta(1->2) respectively, are linked alpha(1->3) and alpha(1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC1=C(SC(=N1)C(=O)O)CCOP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O</smiles> is an 1,3-thiazolemonocarboxylic acid that is ADP in which one of the diphosphate hydrogens has been replaced by a 2-(2-carboxy-4-methyl-1,3-thiazol-5-yl)ethyl group. It derives from an ADP. It is a conjugate acid of an ADP-5-ethyl-4-methylthiazole-2-carboxylate(3-).
The molecule <smiles>N1N=C(N)C=C1CCC</smiles> is 5-Propyl-1H-pyrazol-3-ylamine. It is also related to or classified as dicarboximide . It is also related to or classified as heterocyclic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)O</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a 13-hydroxyoctadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 13-(octadecanoyloxy)octadecanoate.
The molecule <smiles>C1=CC=C(C(=C1)O)OC(=O)/C=C\\C=C(/C(=O)O)\\[O-]</smiles> is a 6-oxo monocarboxylic acid anion. It derives from a sorbate. It is a conjugate base of a 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoic acid.
The molecule <smiles>C1COC2=CC=CC=C21</smiles> is a member of the class of 1-benzofurans that is the 2,3-dihydroderivative of benzofuran. It has a role as a metabolite.
The molecule <smiles>[O-]C(=O)\C=C/C=C(/Cl)C([O-])=O</smiles> is 2-chloro-cis,cis-muconate(2-). Its functional parent is cis,cis-muconate. It is also related to or classified as chlorocarboxylic acid anion.
The molecule <smiles>CC1=C2C(=CC=C1)C(=C(C(=C2O)C)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O</smiles> is a polyprenylhydroquinone that is menaquinol-6 in which the hydrogen at position 8 on the naphthoquinone ring has been replaced by a methyl group. It has a role as a bacterial metabolite. It is a naphthohydroquinone and a polyprenylhydroquinone.
The molecule <smiles>CC(CC(=O)[C@H]1C(O1)(C)C)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C</smiles> is a tirucallane triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic terpene ketone, an epoxide and a tirucallane triterpenoid.
The molecule <smiles>[207Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 206.981578 and half-life of 5.80 h. It is also related to or classified as polonium atom .
The molecule <smiles>C(C(CC/C=C/C=C\[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCC</smiles> is an icosanoid anion that is the conjugate base of 10,11-dihydro-12-oxoleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as icosanoid anion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as butyryl while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It derives from a hexadecanoic acid, a linoleic acid and a butyric acid. It is a conjugate acid of a N-butyryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule <smiles>CC(C)N(C(=O)CCl)c1ccccc1</smiles> is an anilide that consists of 2-chloroacetanilide bearing an N-isopropyl substituent. It has the role of herbicide. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as anilide . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organochlorine compound .
The molecule <smiles>[206Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 205.98047 and half-life of 8.8 days. It is also related to or classified as polonium atom .
The molecule <smiles>[C@H]1(C(O)=O)O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OC(=O)CNC(C2=C(C=CC=C2)O)=O</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of salicyluric acid with the anomeric hydroxy group of beta-D-glucuronic acid. Its functional parent is salicyluric acid. It is a conjugate acid of salicyluric beta-D-glucuronide(1-). It is also related to or classified as beta-D-glucosiduronic acid, O-acyl carbohydrate.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CO)CO</smiles> is a 2-monoglyceride where the acyl group is (9Z)-octadecenoyl. It is a monooleoylglycerol and a 2-acylglycerol 18:1. It derives from an oleic acid.
The molecule <smiles>CC1=CC(=O)N(N1C)C2=CC=CC=C2</smiles> is a pyrazolone derivative that is 1,2-dihydropyrazol-3-one substituted with methyl groups at C-1 and C-5 and with a phenyl group at N-2. It has a role as a non-narcotic analgesic, an antipyretic, a non-steroidal anti-inflammatory drug, a cyclooxygenase 3 inhibitor, a xenobiotic and an environmental contaminant.
The molecule <smiles>O1C(C(=O)NCCC2=CC=CC=C2)=CC=C1</smiles> is N-phenethyl-2-furamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C=CS(=O)(=O)C=C</smiles> is A sulfone compound having two S-vinyl substituents. It has the role of cross-linking reagent. It is also related to or classified as sulfone .
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CN)O)O)O</smiles> is an amino monosaccharide obtained by replacement of the 8-hydroxy group of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid by an amino group. It is a carbohydrate acid derivative and an amino monosaccharide. It is a tautomer of an 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid zwitterion.
The molecule <smiles>CC1=CC(=C(C(=C1)C)C[C@H](C(=O)O)N)C</smiles> is a 2,4,6-trimethylphenylalanine that has D-configuration at the 2-position. It is a 2,4,6-trimethylphenylalanine and a D-phenylalanine derivative. It is an enantiomer of a L-2,4,6-trimethylphenylalanine.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(CC(=O)O)C(=O)O</smiles> is the N(6)-(1,2-dicarboxyethyl) derivative of adenosine 5'-monophosphate. It has a role as a fundamental metabolite. It derives from a succinic acid and an adenosine 5'-monophosphate. It is a conjugate acid of a N(6)-(1,2-dicarboxylatoethyl)-AMP(4-).
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CC(CCCCCCCCCCC/C=C\\CCCCCCCC)O)O</smiles> is an N-hydroxytetracosenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (15Z)-3-hydroxytetracos-15-enoyl. It has a role as a human urinary metabolite.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O</smiles> is a fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of tetracosanoic acid. It has a role as a plant metabolite. It is a 1-monoglyceride and a fatty acid ester. It derives from a glycerol and a tetracosanoic acid.
The molecule <smiles>FC=1C(NC(=O)C)=C(C=C(F)C1)C#N</smiles> is N1-(2-cyano-4,6-difluorophenyl)acetamide. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>[N+](=O)(O)[O-]</smiles> is a nitrogen oxoacid of formula HNO3 in which the nitrogen atom is bonded to a hydroxy group and by equivalent bonds to the remaining two oxygen atoms. It has a role as a protic solvent and a reagent. It is a conjugate acid of a nitrate.
The molecule <smiles>C/C=C(\\C)/[C@@H]1C=C[C@@H]2C[C@@H](C[C@@H]([C@H]2[C@@H]1/C(=C/3\\C(=O)[C@H](NC3=O)C[C@](C)(C(=O)O)O)/O)C)C</smiles> is a member of the class of pyrrolidin-2-ones isolated from the fungal fermentation broth of Chaetomium globosum and shown to exhibit inhibitory activity against chemokine receptor CCR-5. It has a role as a chemokine receptor 5 antagonist and a Chaetomium metabolite. It is a carbobicyclic compound, an enol, a monocarboxylic acid, a member of pyrrolidin-2-ones and a member of octahydronaphthalenes.
The molecule <smiles>CO[C@@H]1CO[C@@H](Oc2c3COC(=O)c3c(-c3ccc4OCOc4c3)c3cc(OC)c(OC)cc23)[C@H](O)[C@H]1OC</smiles> is A member of the class of cleistanthins that is the 4-O-3,4-di-O-methyl-beta-D-xylopyranoside of 1,3-dihydronaphtho[2,3-c]furan-4-ol which is substituted by an oxo group at position 1, methoxy groups at positions 6 and 7, and a 1,3-benzodioxol-5-yl group at position 9. It is one of the toxic principles in Cleistanthus collinus. It has the role of diuretic. It has the role of antihypertensive agent. It has the role of alpha-adrenergic antagonist. It is also related to or classified as xylose derivative, cleistanthins.
The molecule <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A nucleotide-sugar oxoanion resulting from the removal of both of the hydrogens from the diphosphate group of GDP-beta-L-fucose. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CCCCCC(C(/C=C/C(C/C=C\\C/C=C\\CCCC(=O)O)O)O)O</smiles> is a trihydroxyicosatrienoic acid that is (5Z,8Z,12E)-icosatrienoic acid in which the three hydroxy groups are located at positions 11, 14 and 15. It has a role as a mouse metabolite. It is a trihydroxyicosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of an 11,14,15-trihydroxy-(5Z,8Z,12E)-icosatrienoate(1-).
The molecule <smiles>[H][C@@]1(CCCCN1)C([O-])=O</smiles> is the D-enantiomer of pipecolate. It has the role of human metabolite. It is also related to or classified as pipecolate .
The molecule <smiles>ClC1=CC=C(CSCCNC(=O)C=2OC=CC2)C=C1</smiles> is N-{2-[(4-chlorobenzyl)thio]ethyl}-2-furamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C1[C@H]([C@@H]([C@@H](C=C1C(=O)[O-])O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 5-[(E)-caffeoyl]shikimic acid. Major structure at pH 7.3 It has a role as a plant metabolite. It is a cyclohexenecarboxylate and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 5-[(E)-caffeoyl]shikimic acid.
The molecule <smiles>C1=C(C=CC(=C1)CNC(N(C2CCN(CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C.OC([C@@H]([C@H](C(O)=O)O)O)=O.C1=C(C=CC(=C1)CNC(N(C2CCN(CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C</smiles> is A tartrate salt that is the hemitartrate salt of pimavanserin. An atypical antipsychotic that is used for treatment of hallucinations and delusions associated with Parkinson's disease. It has the role of 5-hydroxytryptamine 2A receptor inverse agonist. It has the role of antipsychotic agent. It has the role of serotonergic antagonist. It is also related to or classified as tartrate salt.
The molecule <smiles>O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[Al+3]</smiles> is a hydrate resulting from the the formal combination of anhydrous aluminium sulfate with approximately 18 mol eq. of water. The commercial product usually contains 5-10% less water than theory. It is one of the commonest hydrates of aluminium sulfate. It is a hydrate and an aluminium sulfate. It contains an aluminium sulfate (anhydrous).
The molecule <smiles>CCCCCCCCCCCC(=O)CC(=O)O</smiles> is a C14, long-chain fatty acid carrying an oxo- group at position 3. It is a long-chain fatty acid and a 3-oxo fatty acid. It derives from a tetradecanoic acid.
The molecule <smiles>O=C(NO)C1=CC=CC(=C1)C=2N=NN(C2)CSC=3C=CC=CC3</smiles> is A member of the class of triazoles that is 1H-1,2,3-triazole substituted by (phenylsulfanyl)methyl and 3-(hydroxycarbamoyl)phenyl groups at positions 1 and 4, respectively. It is a potent and selective histone deacetylase 8 inhibitor. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC=C(C(=C1)/C=C/C(=O)O)[O-]</smiles> is a coumarate that is the conjugate base of 2-coumaric acid. It has a role as a plant metabolite. It is a conjugate base of a 2-coumaric acid.
The molecule <smiles>S1C=2C(NC(C)C)=NC=NC2C(=C1)C</smiles> is N4-isopropyl-7-methylthieno[3,2-d]pyrimidin-4-amine. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C[As+](C)(C)CCO</smiles> is an arsonium ion that is choline in which the central nitrogen has been replaced by arsenic. It has a role as a marine metabolite, a xenobiotic and a human urinary metabolite. It is an arsonium ion and an organoarsenic compound.
The molecule <smiles>OC(=O)[C@H]1CCCCN1</smiles> is the D-enantiomer of pipecolic acid. It has the role of human metabolite. It is a conjugate acid of D-pipecolate. It is also related to or classified as pipecolic acid .
The molecule <smiles>O=[P]=O</smiles> is phosphorus dioxide. It is also related to or classified as inorganic radical, phosphorus oxide.
The molecule <smiles>C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3</smiles> is a benzophenanthridine alkaloid that is sanguinarine bearing a methoxy substituent at position 10. It is a benzophenanthridine alkaloid and an organic cation. It derives from a hydride of a sanguinarine.
The molecule <smiles>C(CCC/C=C\\C/C=C\\CCCCCO)CCCC(=O)[O-]</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of 18-hydroxylinoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 18-hydroxylinoleic acid.
The molecule <smiles>O=C(NC1=CC=C(C=C1)C#N)C</smiles> is N1-(4-cyanophenyl)acetamide. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>C1=CC=C(C=C1)NC2=NC(=NC(=N2)N(CCO)CCO)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N(CCO)CCO)S(=O)(=O)[O-])S(=O)(=O)[O-]</smiles> is an arenesulfonate arising from deprotonation of the sulfo groups of 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid. It is a conjugate base of a 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid. It derives from a hydride of a stilbene.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3)O)OC)C4=CC(=C(C(=C4)O)O)O)O)O)O</smiles> is a monomethoxyflavone that is the 5-methyl ether derivative of myricitrin. Isolated from Rhododendron yedoense var poukhanense, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a glycosyloxyflavone, an alpha-L-rhamnoside, a monosaccharide derivative, a tetrahydroxyflavone and a monomethoxyflavone. It derives from a myricitrin.
The molecule <smiles>CC(N)C(=O)c1ccccc1</smiles> is propiophenone substituted at the beta-carbon by an amino group. Its functional parent is propiophenone. It is also related to or classified as primary amino compound, aromatic ketone.
The molecule <smiles>O(C(C)(C)C)C(=O)N1CC=CC1</smiles> is N-BOC-3-Pyrroline. It is also related to or classified as pyrroline . It is also related to or classified as carboxylic acid .
The molecule <smiles>CN1[C@@H]2CC[C@H]1CC(C2)O</smiles> is a derivative of tropane having a hydroxy group at the 3-position. It has a role as a mouse metabolite. It is a conjugate base of a tropinium.
The molecule <smiles>C1N(CCN(C1)C2=CC=C(C(NS(C3=CC=C(C(=C3)[N+](=O)[O-])NCC4CCOCC4)(=O)=O)=O)C(=C2)OC=5C=C6C(=NC5)NC=C6)CC=7CCC(CC7C=8C=CC(=CC8)Cl)(C)C</smiles> is A member of the class of pyrrolopyridines that is a potent inhibitor of the antiapoptotic protein B-cell lymphoma 2. It is used for treamtment of chronic lymphocytic leukemia with 17p deletion. It has the role of B-cell lymphoma 2 inhibitor. It has the role of antineoplastic agent. It has the role of apoptosis inducer.        It is also related to or classified as N-sulfonylcarboxamide . It is also related to or classified as aromatic ether, C-nitro compound, pyrrolopyridine, N-alkylpiperazine, N-arylpiperazine, oxanes, monochlorobenzenes.
The molecule <smiles>C([C@H]([C@@H](C(=O)O)N)O)F</smiles> is a fluoroamino acid, a non-proteinogenic L-alpha-amino acid and a L-threonine derivative. It is a tautomer of a 4-fluoro-L-threonine zwitterion.