mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)[S-])[S-])OP(=O)(O)O.O=[Mo+2]=O</smiles> is an Mo-molybdopterin cofactor in which the coordinated molybdenum species is MoO2. It is a conjugate acid of a MoO2-molybdopterin cofactor(2-).
The molecule <smiles>[H][C@@]12C[C@H](CC[C@@]1(C)CCC=C2C)C(C)=C</smiles> is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic with (2S,4aR,8aR)-configuration. It is also related to or classified as octahydronaphthalenes, selinene.
The molecule <smiles>C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)\C=C\C(=O)[C@H](O)\C(C)=C\1</smiles> is A natural product found in Chaetomium globosum and Chaetomium subaffine. It has the role of antineoplastic agent. It has the role of Chaetomium metabolite. It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as macrocycle . It is also related to or classified as indoles, cytochalasan alkaloid.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(CCC(O)(C)C)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC=C(O)C=C4)CO</smiles> is Amurensin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2OC(C)=O</smiles> is A member of the class xanthones which consists of a dihydroxanthone skeleton substituted by a acetyloxy group at position 4, a hydroxy group at position 8, a methyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of Penicillium metabolite. It is also related to or classified as methyl ester . It is also related to or classified as phenols . It is also related to or classified as acetate ester .  It is also related to or classified as diester . It is also related to or classified as xanthones.
The molecule <smiles>CCC(=C1C(=O)CC(CC1=O)C(=O)[O-])[O-].[Ca+2]</smiles> is a calcium salt containing equal numbers of prohexadione(2-) and Ca(2+) ions. A plant growth regulator, it is used as an anti-lodging agent in small-grain cereals. It has a role as a plant growth regulator, an agrochemical and a gibberellin biosynthesis inhibitor. It contains a prohexadione(2-).
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol where arachidonoyl and oleoyl form the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a 1-arachidonoyl-2-oleoylglycerol. It is an enantiomer of a 2-oleoyl-3-arachidonoyl-sn-glycerol.
The molecule <smiles>C[n+]1c2ccccc2nc2c(cccc12)C([O-])=O</smiles> is an iminium betaine consisting of phenazine carrying carboxylate- and methyl substituents at positions 1 and 5 respectively.  It is also related to or classified as phenazine . It is also related to or classified as iminium betaine.
The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)[C@@H]3[C@@H](CC2=O)C(=O)C(O)=C3C)[C@@H]2O[C@]12C</smiles> is A cytochalasan alkaloid found in Chaetomium globosum. It has the role of Chaetomium metabolite.  It is also related to or classified as macrocycle . It is also related to or classified as indoles, cytochalasan alkaloid.
The molecule <smiles>[H][C@]1(CC(=O)c2c(O)cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O1)c1c(O)cccc1O</smiles> is A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 2' and 6' and a lavandulyl group at position 8. Isolated from Sophora exigua and Artemisia indica, it exhibits antimalarial activity. It has the role of metabolite. It has the role of antimalarial. Its functional parent is (2S)-flavanone. It is also related to or classified as tetrahydroxyflavanone.
The molecule <smiles>[C@H]([C@@H](C(=O)N)O)(C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is the (3S)-hydroxy-derivative of L-asparagine. It is a L-asparagine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a (3S)-3-hydroxy-L-asparagine zwitterion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)CO)O)O</smiles> is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-galactosamine residues linked sequentially (1->4) and (1->3). It has a role as an epitope. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino trisaccharide.
The molecule <smiles>C[n+]1c2ccccc2nc2c(O)cccc12</smiles> is an organic cation resulting from the protonation of pyocyanin. It is a conjugate acid of pyocyanine. It is also related to or classified as organic cation, phenazines.
The molecule <smiles>[H][C@]12C[C@@H](O)C(CO)=CC(=O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21</smiles> is cyathin A3. It has the role of nerve growth factor stimulator. It is also related to or classified as tricyclic diterpenoid.
The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)[C@@H](O)CCC2=O)[C@@H]2O[C@]12C</smiles> is A cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has the role of antineoplastic agent. It has the role of Chaetomium metabolite. It is also related to or classified as secondary alpha-hydroxy ketone .  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 indoles, cytochalasan alkaloid.
The molecule <smiles>C[C@](O)(CO)[C@@H](O)COC(=O)\C=C\c1ccc(OC[C@@](C)(O)[C@H](O)CO)c(O)c1</smiles> is A cinnamate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with 2-methylbutane-1,2,3-triol and in which the hydroxy group at position 4 is replaced by a 2,3,4-trihydroxy-2-methylbutyl]oxy group. Isolated from the whole plants of Evolvulus alsinoides, it exhibits characteristics of an Ayurvedic crude drug. It has the role of drug. It has the role of metabolite. Its functional parent is trans-caffeic acid. It is also related to or classified as polyol, cinnamate ester.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as octadecanoyl (stearoyl); major species at pH 7.3. It is a conjugate base of a 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
The molecule <smiles>C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(N(C2=O)C)C)=O</smiles> is A member of the class of pyranopyrroles with formula C18H23NO4, originally isolated from Aspergillus niger. It has the role of marine metabolite. It has the role of Aspergillus metabolite.  It is also related to or classified as enol . It is also related to or classified as pyranopyrrole, cyclic ketone, gamma-lactam.
The molecule <smiles>CC(N1C[C@](C[C@@]1([H])C(=O)O)([H])O)=O</smiles> is oxaceprol. It has the role of anti-inflammatory drug. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C)CN(C[C@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3</smiles> is N-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)-2-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCC(C)OC(=O)COC1=C2C(=C(C=C1)Cl)C=CC=N2</smiles> is a member of the class of quinolines that is quinoline which is substituted by a chloro group at position 5 and by a 2-[(heptan-2-yl)oxy]-2-oxoethoxy group at position 8. It is an aromatic ether, an organochlorine compound, a member of quinolines and a carboxylic ester.
The molecule <smiles>O[C@H]([C@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> is (-)-homoisocitric acid. It is a conjugate acid of (-)-homoisocitrate(3-). It is also related to or classified as homoisocitric acid .
The molecule <smiles>C(CC(=O)N)[C@@H](C(=O)[O-])N</smiles> is an optically active form of glutaminate having L-configuration. It is a glutaminate and a L-alpha-amino acid anion. It is a conjugate base of a L-glutamine. It is an enantiomer of a D-glutaminate.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)O)O</smiles> is an amino tetrasaccharide consisting of an alpha-D-mannose residue and three N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2). It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a methyl ester, an indole alkaloid, an alkaloid ester and a beta-D-glucoside. It is a conjugate acid of a 3alpha(S)-strictosidinium(1+).
The molecule <smiles>CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42</smiles> is a benzodiazepine that is 5H-dibenzo[b,e][1,4]diazepine substituted by a chloro group at position 8 and a 4-methylpiperazin-1-yl group at position 11. It is a second generation antipsychotic used in the treatment of psychiatric disorders like schizophrenia. It has a role as a serotonergic antagonist, a dopaminergic antagonist, an adrenergic antagonist, a histamine antagonist, a muscarinic antagonist, a second generation antipsychotic, a GABA antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a xenobiotic and an environmental contaminant. It is a benzodiazepine, a N-methylpiperazine, a N-arylpiperazine and an organochlorine compound.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3)C(O)=CC(O)=C2OC</smiles> is Hibiscetin 3,8,4'-trimethyl ether. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C/C=C\\1/C[C@@]2([C@@](O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)COC(=O)C</smiles> is a pyrrolizine alkaloid that is erucifoline in which the primary hydroxy hydrogen has been replaced by an acetyl group. It has a role as a Jacobaea metabolite. It is an epoxide, a macrocyclic lactone, an olefinic compound, an organic heteropentacyclic compound, a pyrrolizine alkaloid, a tertiary amino compound and an acetate ester. It derives from an erucifoline.
The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)=C(O)C(O)=C(OC)C2OC</smiles> is 5,6,3',4'-Tetrahydroxy-3,7,8-trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O</smiles> is 4-[[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC(=O)OC([C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)C)OC(=O)C)O)C(C(CC)C(C)C)OC(=O)CCC</smiles> is a steroid sulfate which is 16-hydroxystigmastane-2,3-diyl disulfonic acid that is substituted by a acetyloxy group at position 15 and by butanoyloxy groups at positions 22 and 23. It has a role as a HIV-1 reverse transcriptase inhibitor and a metabolite. It is a steroid sulfate, a 16beta-hydroxy steroid, an acetate ester and a butyrate ester. It is a conjugate acid of a clathsterol(2-). It derives from a hydride of a stigmastane.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3)C(O)=CC(OC)=C2O</smiles> is Hibiscetin 3,7,4'-trimethyl ether. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O)OP(=O)([O-])[O-]</smiles> is the dianion obtained by removal of two protons from the phosphate group of D-glycero-D-manno-heptose 7-phosphate. It is an organophosphate oxoanion and an aldoheptose phosphate. It is a conjugate base of a D-glycero-D-manno-heptose 7-phosphate.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C([O-])=O</smiles> is the steroid acid anion formed by proton loss from the carboxy group of 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid; major micro-species at pH 7.3. It is also related to or classified as steroid acid anion.
The molecule <smiles>C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1</smiles> is A member of the class of cardenolides that is 5beta-card-20(22)-enolide which is substituted by hydroxy groups at the 3beta, 11alpha, and 14beta positions. It has the role of plant metabolite.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 11alpha-hydroxy steroid, 14beta-hydroxy steroid, cardenolides.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)CO)[H])[H])C)[H])C</smiles> is A cholestanoid that is cholestanol which is substituted by a hydroxy group at position 26 and has R-configuration at position 25. Its functional parent is (5alpha)-cholestan-3beta-ol. It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 26-hydroxy steroid, cholestanoid.
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H](N[C@H]3C#N)CO</smiles> is (2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
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)/C=C/CCCCCCCCC(=O)O)O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of trans-2-dodecenedioic acid. It derives from a traumatic acid. It is a conjugate acid of a trans-2-dodecenedioyl-CoA(5-).
The molecule <smiles>OC(CN1N=CN=C1S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1</smiles> is 4-({6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-1H-1,2,4-triazol-1-yl)propyl]pyridin-3-yl}oxy)benzonitrile. It is also related to or classified as nitrile .  It is also related to or classified as tertiary alcohol . It is also related to or classified as thiol .   It is also related to or classified as difluorobenzene . It is also related to or classified as pyridines, aromatic ether, triazoles.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)NCCC[C@@H](C(=O)O)N</smiles> is an N(5)-acyl-L-ornithine in which the the acyl group is specified as acetyl. It is a N(5)-acyl-L-ornithine, an acetyl-L-ornithine and a N(5)-acetylornithine.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@H](C)CC[C@@H](C(C)C)O)[H])[H])C)[H])C</smiles> is A cholestanoid that is cholestanol substituted by a hydroxy group at position 24S. Its functional parent is (5alpha)-cholestan-3beta-ol. It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 24-hydroxy steroid, cholestanoid.
The molecule <smiles>CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2</smiles> is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and phenyl groups. It has a role as an anticonvulsant, a sedative, an excitatory amino acid antagonist and a drug allergen.
The molecule <smiles>C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(N(C2=O)C)=C)=O</smiles> is A member of the class of pyranopyrroles with formula C18H21NO4, originally isolated from Aspergillus niger. It has the role of marine metabolite. It has the role of Aspergillus metabolite.  It is also related to or classified as enol . It is also related to or classified as pyranopyrrole, cyclic ketone, gamma-lactam.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O</smiles> is a pyrimidine ribonucleoside 2'-monophosphate having uracil as the nucleobase It is a pyrimidine ribonucleoside 2'-monophosphate and a uridine phosphate. It is a conjugate acid of a uridine 2'-phosphate(2-).
The molecule <smiles>C1(=O)N2C(=NC3=C1NC(N3)=O)NC=C2</smiles> is A nucleobase adduct that is the 2-oxo derivative of 1,N(2)-ethenoguanine. Its functional parent is guanine. It is also related to or classified as oxopurine.
The molecule <smiles>CCC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6R,7R,8R)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>CCCCCCCC(=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</smiles> is a 1-phosphatidyl-1D-myo-inositol(1-) that is the conjugate base of 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C=O</smiles> is 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al. It has the role of bile acid metabolite.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as steroid aldehyde, 24-hydroxy steroid, 26-oxo steroid.
The molecule <smiles>[O-]C(=O)[C@H](O)CCCCCC</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of (R)-2-hydroxyoctanoic acid, obtained by decarboxylation of the carboxy group; major microspecies at pH 7.3. It is also related to or classified as 2-hydroxyoctanoate .
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,15R)-15-hydroxyhexadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a (2E,15R)-15-hydroxyhexadec-2-enoic acid. It is a conjugate acid of an ascr#27(1-).
The molecule <smiles>O[C@@](CN1NC=NC1=S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1</smiles> is the (R)-enantiomer of fluoxytioconazole (thione). It is also related to or classified as 4-({6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanylidene-2,5-dihydro-1H-1,2,4-triazol-1-yl)propyl]pyridin-3-yl}oxy)benzonitrile .
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C=3C(O)=CC(O)=C(OC)C3)C(O)=CC(O)=C2OC</smiles> is 5,7,2',4'-Tetrahydroxy-3,8,5'-trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>OCC#N</smiles> is an cyanohydrin that is acetonitrile in which one of the hydrogens has been replaced by a hydroxy group. It is also related to or classified as cyanohydrin .
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O)N7C=C(C(=O)NC7=O)C)N8C=C(C(=O)NC8=O)C)N9C=C(C(=O)NC9=O)C)N1C=C(C(=O)NC1=O)C)O</smiles> is an oligonucleotide comprising five deoxythymidylic acid residues linked 5'->3'. It contains a thymidine 5'-monophosphate residue, a dTMP 5'-end residue and a dTMP 3'-end residue.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(t18:0/24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)(2-).
The molecule <smiles>NC1=CC2=C(C=C1)N=CN=C2NCCC1=CC=C(OC2=CC=CC=C2)C=C1</smiles> is A member of the class of quinazolines that is quinazoline substituted by [2-(4-phenoxyphenyl)ethyl]amino and amino groups at positions 4 and 6, respectively. It is an inhibitor of NF-kappaB signal transduction pathway and exhibits protective effects in oncology, cardiovascular disease and parasite invasion. It has the role of antiparasitic agent. It has the role of antineoplastic agent. It has the role of EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of NF-kappaB inhibitor. It is also related to or classified as benzenes, aromatic ether, quinazolines, primary amino compound, secondary amino compound.
The molecule <smiles>CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine compound having propanoyl as the acyl substituent. It has the role of analgesic. It has the role of antirheumatic drug. It has the role of cardiotonic drug. It has the role of peripheral nervous system drug. It has the role of human metabolite. Its functional parent is propionic acid. It is also related to or classified as O-acylcarnitine.
The molecule <smiles>[H]C1(CC(O)CCC1CCCO)C1=CC=C(C=C1O)C(C)(C)CCCCCC</smiles> is the (-)-enantiomer of CP-55940. It has the role of CB2 receptor agonist. It has the role of CB1 receptor agonist. It has the role of neuroprotective agent.  It is also related to or classified as 2-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol . It is also related to or classified as synthetic cannabinoid.
The molecule <smiles>CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2O)C4=CC=CC=C4F</smiles> is an imidazobenzodiazepine that is midazolam which is substituted by a hydroxy group at position 4. It is the minor hydroxylated metabolite of the anesthetic, midazolam. It has a role as a drug metabolite, a human blood serum metabolite and a human urinary metabolite. It is an imidazobenzodiazepine, a member of monofluorobenzenes, an organochlorine compound and an organic hydroxy compound. It derives from a midazolam.
The molecule <smiles>CCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O</smiles> is an arenesulfonic acid that is benzenesulfonic acid substituted by an undecyl group at position 4. It has a role as a surfactant.
The molecule <smiles>CCN/1C2=CC=CC=C2S\C1=C\C=C\C=3C(C)(C)C4=CC=CC=C4[N+]3C.[I-]</smiles> is AC-93253 iodide. It has the role of EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCC(O)=O</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as glutaroyl. It has the role of human metabolite. Its functional parent is glutaric acid. It is also related to or classified as O-acyl-L-carnitine .