mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCC1=CC(OC(=O)C2=C(CCCCCCCCC)C=C(O)C=C2O)=CC(O)=C1C([O-])=O</smiles> is A monohydroxybenzoate that is the conjugate base of 4-(2,4-dihydroxy-6-nonylbenzoyloxy)-2-hydroxy-6-nonylbenzoic acid resulting from the deprotonation of the carboxy group; Major microspecies at pH 7.3. It is also related to or classified as monohydroxybenzoate.
The molecule <smiles>[NH3+][C@H](C)[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@@](O)(C)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1</smiles> is major microspecies at pH 7.3. It is a conjugate acid of gentamycin C2. It is also related to or classified as gentamycin C.
The molecule <smiles>[NH3+]C(CS)C(O)=O</smiles> is cysteinium. It is a conjugate acid of cysteine. It is a conjugate acid of cysteine zwitterion. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\\C3=O)/COC(=O)[C@]1(C)OC(=O)C)C</smiles> is a pyrrolizine alkaloid that is otosenine in which the hydroxy hydrogen has been replaced by an acetyl group. It has a role as a Jacobaea metabolite. It is an enone, a macrocyclic lactone, a pyrrolizine alkaloid, an organic heterobicyclic compound, a spiro-epoxide, a tertiary amino compound and an acetate ester. It derives from an otosenine.
The molecule <smiles>O=C1OC(CCCCCCCCC)=NC1=CC2=CC=C(O)C=C2</smiles> is Nonyltyrazolone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@@H]1(CCCCCCCC(=O)O)[C@H](CCCCCCCCO)O1</smiles> is A 9,10-epoxy-18-hydroxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have R- and S-configuration respectively. It is a conjugate acid of (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoate. It is also related to or classified as 9,10-epoxy-18-hydroxyoctadecanoic acid .
The molecule <smiles>C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)CO)C)C)C)C)C</smiles> is a pentacyclic triterpenoid with formula C30H50O2, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a primary alcohol. It derives from a hydride of a friedelane.
The molecule <smiles>CC1=CC=C(C=C1)CNC(=O)C2=CC(=C3C=C(C=C(C3=O)C)C)NN2</smiles> is 5-(3,5-dimethyl-6-oxo-1-cyclohexa-2,4-dienylidene)-N-[(4-methylphenyl)methyl]-1,2-dihydropyrazole-3-carboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CO[C@@H]1CC(=O)C=CC[C@@]1(O)\C=C/c1ccccc1</smiles> is A cyclic ketone that is cyclohept-2-en-1-one substituted by a hydroxy group at position 5, a methoxy group at position 6 and a 2-phenylethenyl group at position 5 (the 5R,6R stereoisomers). Isolated from the rootwood of Aeschynomene mimosifolia, it exhibits cytotoxic towards human cancer cell lines. It has the role of metabolite. It is also related to or classified as ether .  It is also related to or classified as tertiary alcohol .  It is also related to or classified as enone . It is also related to or classified as styrenes, cyclic ketone.
The molecule <smiles>O1C(C=2C=C(OC)C(OC)=C(O)C2)=CC(=O)C=3C1=CC=CC3</smiles> is 2-(3-hydroxy-4,5-dimethoxyphenyl)-4H-chromen-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of CDP-4-dehydro-3,6-dideoxy-D-glucose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CC=CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and crotyl alcohol. Its functional parent is UTP. Its functional parent is crotyl alcohol. It is also related to or classified as organic triphosphate.
The molecule <smiles>O1[C@@H](O[C@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C(O)C(O)[C@H](O)[C@H]1CO</smiles> is Epicatechin 3-O-beta-D-allopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O</smiles> is a citrate(1-) that is the conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate. It is a conjugate acid of a 2-(carboxymethyl)-2-hydroxysuccinate. It is a tautomer of a 3,4-dicarboxy-3-hydroxybutanoate.
The molecule <smiles>[C@H]1(CCCCCCCC(=O)O)[C@@H](CCCCCCCCO)O1</smiles> is A 9,10-epoxy-18-hydroxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have S- and R-configuration respectively. It is a conjugate acid of (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoate. It is also related to or classified as 9,10-epoxy-18-hydroxyoctadecanoic acid .
The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4)O</smiles> is (8R,9S,10S)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)F</smiles> is a halo-gibberellin that is gibberellin A9 carrying a fluoro substituent at position 3beta (2beta using gibbane skeletal numbering). It derives from a gibberellin A9.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of estrone 4-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-hydroxyestrone 4-O-(beta-D-glucuronide).
The molecule <smiles>CC(C)=CCc1c(O)c(CC(O)C(C)=C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O</smiles> is A hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4', a prenyl group at position 6 and a 2-hydroxy-3-methylbut-3-enyl moiety at position 8. Isolated from the leaves of Millettia pachycarpa, it exhibits antiestrogenic activity. It has the role of metabolite. It has the role of anti-estrogen. It is also related to or classified as secondary alcohol . It is also related to or classified as hydroxyisoflavone.
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OCC=C)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and allyl alcohol. Its functional parent is UTP. Its functional parent is allyl alcohol. It is also related to or classified as organic triphosphate.
The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1D-myo-inositol 1,4-bisphosphate; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as inositol phosphate oxoanion.
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]([C@@H](O[C@H]2C(=O)[O-])O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O)CO)O)O</smiles> is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate N-acetyl-alpha-D-glucosaminide; major species at pH 7.3. It is a carbohydrate acid derivative anion, an organic sulfamate oxoanion and an ionic polymer. It is a conjugate base of a heparan sulfate N-acetyl-alpha-D-glucosaminide.
The molecule <smiles>O=C1NC(=O)CC(C1)C[C@@H](O)CC(=O)/C(=C/C(=C/C(O)C)/C)/C</smiles> is Hydroxyiso-9-methylstreptimidone. It is also related to or classified as enone . It is also related to or classified as beta-hydroxy ketone.
The molecule <smiles>CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is aerobactin. It has the role of siderophore. It has the role of virulence factor. It has the role of Escherichia coli metabolite. It is a conjugate acid of aerobactinate(3-). It is also related to or classified as L-lysine derivative.
The molecule <smiles>C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O)O</smiles> is a member of the class of 7-hydroxyisoflavones which consists of isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4'. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as an anti-inflammatory agent, a radical scavenger, a plant metabolite and a fungal metabolite. It derives from an isoflavone.
The molecule <smiles>CC(C)=CCc1c(O)c(CC(O)C(C)=C)c(O)c2c1occ(-c1ccc(O)c(O)c1)c2=O</smiles> is A member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4', a prenyl group at position 8 and a 2-hydroxy-3-methylbut-3-enyl moiety at position 6. Isolated from the leaves of Millettia pachycarpa, it exhibits antiestrogenic activity. It has the role of anti-estrogen. 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 7-hydroxyisoflavones .
The molecule <smiles>CC=CCOP(O)(=O)OP(O)(O)=O</smiles> is an organic diphosphate formed by condensation of diphosphoric acid with crotyl alcohol. Its functional parent is crotyl alcohol. It is also related to or classified as organic diphosphate.
The molecule <smiles>NC(=O)NC(=O)CC([O-])=O</smiles> is conjugate base of 3-oxo-3-ureidopropanoic acid. It is also related to or classified as 3-oxo monocarboxylic acid anion .
The molecule <smiles>O=C(OCCOCCOC(=O)C1=C(C(=O)OC)C=CC=C1)C2=C(C(=O)OCCOCCO)C=CC=C2</smiles> is Cochphthester B. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C(CC(=O)O)[C@H](C(=O)O)O</smiles> is the (R)-enantiomer of 2-hydroxyglutaric acid. It has a role as an algal metabolite. It is an enantiomer of a (S)-2-hydroxyglutaric acid.
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)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)NC(=O)C)O)O)O</smiles> is an amino trisaccharide comprising alpha-sialyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine linked in a (2->6) and (1->4) sequence. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CN2CCC1C(C2)NC(=O)C3=CC(=C(C4=C3N=CN4)[N+](=O)[O-])Cl</smiles> is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-nitro-1H-benzimidazole-4-carboxamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[H][C@@]1(OC(=O)\C=C\CC\C=C\[C@H](OC)[C@@H](O)[C@H](C)\C=C1\C)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1</smiles> is A 14-membered macrolide which is isolated from Streptomyces sp.MK929-43F1 and inhibits cell migration of human esophageal cancer EC17 cells and mouse melanona B16 cells. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as ether . It is also related to or classified as secondary alcohol . It is also related to or classified as macrolide antibiotic, piperidones.
The molecule <smiles>CN1CCN(CC1)C(=O)OC1N(C(=O)c2nccnc12)c1ccc(Cl)cn1</smiles> is A pyrrolo[3,4-b]pyrazine compound having a 4-methylpiperazine-1-carboxyl group at the 5-position, a 5-chloropyridin-2-yl group at the 6-position and an oxo-substituent at the 7-position. It has the role of central nervous system depressant. It has the role of sedative. It is also related to or classified as monochloropyridine . It is also related to or classified as pyrrolopyrazine.
The molecule <smiles>CN(CC1=CC=CC=C1)C(=O)COC(=O)C=CC2=CC=CO2</smiles> is 3-(2-furanyl)-2-propenoic acid [2-[methyl-(phenylmethyl)amino]-2-oxoethyl] ester. It is also related to or classified as fatty acid ester .
The molecule <smiles>CC=CCO</smiles> is A primary alcohol in which the hydroxy function is bonded to a CH3CH=CHCH2- (crotyl) group. It is also related to or classified as primary alcohol .
The molecule <smiles>CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)O)C(=O)OCC(=O)NC2=CC=C(C=C2)OC(F)(F)F</smiles> is 5-(diethylsulfamoyl)-2-hydroxybenzoic acid [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] ester. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CC(=O)C(C)(C)NC(=O)C1=CC(=CC(=C1)Cl)Cl</smiles> is a methyl ketone resulting from the formal hydration of the ethynyl group of the herbicide propyzamide. It is a major soil metabolite of propyzamide. It has a role as a xenobiotic metabolite. It is a member of benzamides, a dichlorobenzene and a methyl ketone. It derives from a propyzamide.
The molecule <smiles>[C@@H]1([C@@H](O)[C@]2(C[C@@]3(N1C[C@H](C3)[NH2+]C)CC[C@@H]2O)[H])CC4=CC=C(C=C4)OC</smiles> is major species at pH 7.3. It is also related to or classified as methylated secondary ammonium ion .
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino decasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with a beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino decasaccharide.
The molecule <smiles>C(CCC/C=C\C/C=C\CC(/C=C/C=C\CCCCC)=O)(=O)O</smiles> is an oxoicosatetraenoic acid that is (5Z,8Z,12E,14Z)-icosatetraenoic acid bearing a single oxo substituent located at position 12. It has the role of human metabolite. Its functional parent is icosa-5,8,12,14-tetraenoic acid. It is a conjugate acid of 11-oxo-ETE(1-). It is also related to or classified as enone . It is also related to or classified as oxoicosatetraenoic acid.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate).
The molecule <smiles>[H][C@]1([C@H](C)CCC(O)=O)[C@H](O)C[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is A trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3, 7 and 16 (the 3alpha,7alpha,16alpha stereoisomer). It is a major constituent of the bile of several avian species. It has the role of animal metabolite. It is a conjugate acid of avicholate.  It is also related to or classified as 16alpha-hydroxy steroid .   It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as C24-steroid, trihydroxy-5beta-cholanic acid, bile acid.
The molecule <smiles>CCC(C)(C)[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)[C@@H](C)NC=O)C(O)c1ccc(Br)cc1)C(C)(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CS(O)(=O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@H](CCC(N)=O)N(C)C1=O)C(C)C</smiles> is A cyclodepsipeptide isolated from the marine sponge Sidonops microspinosa and has been shown to exhibit anti-HIV-1 activity. It has the role of metabolite. It has the role of anti-HIV-1 agent. It is also related to or classified as organosulfonic acid . It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>[O-][N+](=O)c1c(Cl)cccc1-c1c[nH]cc1Cl</smiles> is A member of the class of pyrroles carrying chloro and 3-chloro-2-nitrophenyl substituents at positions 3 and 4 respectively. It has the role of bacterial metabolite. It has the role of antifungal drug. It is also related to or classified as alkaloid . It is also related to or classified as pyrroles, C-nitro compound, monochlorobenzenes.
The molecule <smiles>Cc1nc(sc1CCOP([O-])([O-])=O)C([O-])=O</smiles> is the organophosphate oxoanion that is 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate protonated to pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]([C@H](CO)O)[C@H]([C@H](CO)O)O)CO)O)O)O)O)O)O)O</smiles> is a tetrasaccharide consisting of three beta-D-galactopyranosyl residues and an L-mannitol group joined in sequence by (1->6), (1->4) and (1->3) glycosidic linkages. It is an oligosaccharide and a tetrasaccharide.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)O)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O</smiles> is an oxonium betaine obtained by deprotonation of the 5-hydroxy group of cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside).
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@@H]3CO</smiles> is (6S,7S,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)N1N=CN=C1C1=CN2CCOC3=C(C=CC(O[C@@H](C)C(N)=O)=C3)C2=N1</smiles> is an organic heterotricyclic compound that is 5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine substituted by 1-(propan-2-yl)-1H-1,2,4-triazol-5-yl and [(2S)-1-amino-1-oxopropan-2-yl]oxy groups at positions 2 and 9, respectively. It is a potent and selective inhibitor of PI3Kalpha (Ki = 0.2 nM). It has the role of antineoplastic agent. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is also related to or classified as primary carboxamide . It is also related to or classified as ether . It is also related to or classified as organic heterotricyclic compound, triazoles, tertiary amino compound.
The molecule <smiles>C(/C=C/C=C/[C@H]([C@@H](O)C/C=C\C/C=C\CC)O)=C/C/C=C\CCC(O)=O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 13R- and 14S-positions. It has the role of specialised pro-resolving mediator. It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. It is a conjugate acid of (13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as dihydroxydocosahexaenoic acid.
The molecule <smiles>CC(CC=O)(CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion corresponding to the conjugate base of mevaldic acid; major species at pH 7.3. It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a mevaldic acid.
The molecule <smiles>CC(CCCCCCCCCCCC([C@@H]([NH3+])CS(=O)(=O)[O-])=O)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as fatty amide.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D2., obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>[H][C@@]12O[C@]1(C)\C=C\C(=O)\C(C)=C\[C@]1([H])[C@]([H])(CC[C@H](C)CC2=O)C1(C)C</smiles> is A macrocyclic diterpenoid isolated from the soft coral Sinularia microclavata and has been shown to exhibit cytotoxic activities against tumor cell lines. It has the role of antineoplastic agent. It has the role of coral metabolite. It is also related to or classified as diterpenoid . It is also related to or classified as epoxide . It is also related to or classified as macrocycle . It is also related to or classified as enone .
The molecule <smiles>ClC(CCCCCC=C)C(O)CC#CC#CC(O)C=C</smiles> is Ginsenoyne B. It is also related to or classified as alcohol . It is also related to or classified as organochlorine compound .
The molecule <smiles>OP(O)(=O)OP(O)(=O)OCC=C</smiles> is an organic diphosphate formed by condensation of diphosphoric acid with allyl alcohol. Its functional parent is allyl alcohol. It is also related to or classified as organic diphosphate.
The molecule <smiles>O=c1ccoc2ccccc12</smiles> is the simplest member of the class of chromones that is 4H-chromene with an oxo group at position 4.  It is also related to or classified as enone . It is also related to or classified as chromones.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol; major species at pH 7.3. It has a role as a human metabolite.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with a beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[alpha-D-Man-(1->3)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>CCCCCCC\C=C/CCCCCCCC(O)=O</smiles> is A heptadecenoic acid in which the double bond is located at the 9-10 position and has Z configuration. It has the role of antifungal agent. It has the role of fungal metabolite. It is a conjugate acid of (9Z)-heptadecenoate. It is also related to or classified as heptadecenoic acid, straight-chain fatty acid.
The molecule <smiles>C[C@H]1[C@H](C[C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O)O)O</smiles> is an amino trisaccharide which has an N-acetyl-D-glucosamine unit at the reducing end with an alpha-L-colitosyl-(1->2)-beta-D-galactosyl group attached at the 3-position. It is a glucosamine oligosaccharide, an amino trisaccharide and a deoxy oligosaccharide derivative.