mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>c1cn2ccnc2cn1</smiles> is imidazo[1,2-a]pyrazine. It is also related to or classified as imidazopyrazine . It is also related to or classified as polycyclic heteroarene, azaarene.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)/C=C/CO</smiles> is a phenylpropanoid that is (E)-cinnamyl alcohol substituted by methoxy groups at positions 3, 4 and 5 respectively. It is a phenylpropanoid, a primary alcohol and a member of methoxybenzenes. It derives from an (E)-cinnamyl alcohol.
The molecule <smiles>ClCCNC(=O)N(CCCl)N=O</smiles> is A member of the class of N-nitrosoureas that is 1,3-bis(2-chloroethyl)urea in which one of the nitrogens is substituted by a nitroso group. It has the role of alkylating agent. It has the role of antineoplastic agent. It is also related to or classified as organochlorine compound . It is also related to or classified as N-nitrosoureas.
The molecule <smiles>O=C=S</smiles> is A one-carbon compound in which the carbon atom is attached to an oxygen and a sulfur atom via double bonds. It is also related to or classified as organosulfur compound, one-carbon compound.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)C(=O)NC5=CC=CC=C5F</smiles> is (8S,9S,10S)-9-[4-(1-cyclohexenyl)phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)C=O</smiles> is a beta-D-glucoside of beta-cyclocitral; the precursor of safranal. It is the compound most responsible for the bitter taste of saffron. It derives from a beta-cyclocitral.
The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is an aspartate(1-) that is the conjugate base of L-aspartic acid. It has a role as a human metabolite and a fundamental metabolite. It is an aspartate(1-) and a polar amino acid zwitterion. It is a conjugate base of a L-aspartic acid. It is a conjugate acid of a L-aspartate(2-). It is an enantiomer of a D-aspartate(1-).
The molecule <smiles>[H][C@@]12CC[C@](O)([C@@](C)(O)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C</smiles> is an oxysterol that is cholesterol substituted by hydroxy groups at positions 17 and 20 (the 20S-stereoisomer). Its functional parent is cholesterol.  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid .  It is also related to or classified as 3beta-sterol . It is also related to or classified as C27-steroid, 17alpha-hydroxy steroid, 20-hydroxy steroid, cholestanoid, oxysterol.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC=O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)NC=O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)NC=O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)C)NC=O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)C)NC=O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)C)NC=O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)C)NC=O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)C)NC=O)O)O)O)O)NC=O</smiles> is an amino nonasaccharide consisting of nine N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->2), (1->2), (1->3), (1->2), (1->2), (1->2) and (1->2).
The molecule <smiles>[H][C@]1(CO)CO1</smiles> is (S)-glycidol. Its functional parent is (S)-1,2-epoxypropane. It is also related to or classified as glycidol .
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C[C@]34C)C</smiles> is a 2-oxo steroid that is a derivative of pregnane obtained by the loss of a methylene group. It is a 2-oxo steroid and a 20-oxo steroid.
The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (8S,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>NC(=O)OP(O)(O)=O</smiles> is carbamoyl phosphate. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of carbamoyl phosphate(2-). It is also related to or classified as acyl monophosphate . It is also related to or classified as one-carbon compound.
The molecule <smiles>C1=CC=C2C=NN=CC2=C1</smiles> is an azaarene that is the 2,3-diaza analogue of naphthalene. The parent of the class of phthalazines. It is a mancude organic heterobicyclic parent, a member of phthalazines, an azaarene and an ortho-fused heteroarene.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O</smiles> is a D-galactopyranose 1-phosphate having alpha-configuration at the anomeric centre. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a D-galactopyranose 1-phosphate and an alpha-D-hexose 1-phosphate. It derives from an alpha-D-galactose. It is a conjugate acid of an alpha-D-galactose 1-phosphate(2-).
The molecule <smiles>O([C@@H]1[C@@H](N)C[C@@H](N)[C@H](O)[C@H]1O)[C@H]2O[C@@H]([C@@H](O)C[C@H]2N)C=O</smiles> is 6'-Oxolividamine. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a 5'-deoxyribonucleoside compound having adenosine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 5'-deoxyribonucleoside and a member of adenosines. It derives from an adenosine.
The molecule <smiles>CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C</smiles> is an organothiophosphate insecticide, an organic phosphonate, a phosphonic ester, a member of salicylates and an isopropyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from an isopropyl salicylate.
The molecule <smiles>OC[C@H]1OC(O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is the furanose form of D-fructose 1-phosphate. It is a conjugate acid of D-fructofuranose 1-phosphate(2-). It is also related to or classified as D-fructose 1-phosphate.
The molecule <smiles>CC1=C(C(=CC=C1)N=C=O)C</smiles> is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 3. It has a role as a hapten.
The molecule <smiles>CC\C=C/CCCC(O)=O</smiles> is an olefinic fatty acid that is octanoic acid carrying a double bond at position 5 (the 5Z-isomer). It has the role of flavouring agent. It has the role of animal metabolite. It has the role of plant metabolite.    It is also related to or classified as medium-chain fatty acid . It is also related to or classified as monounsaturated fatty acid, olefinic fatty acid, straight-chain fatty acid.
The molecule <smiles>CCN(CC)C(=O)C1=CC(=C(C=C1)O)OC</smiles> is phenol substituted at C-2 and C-4 by a methoxy group and an N,N-diethylaminocarbonyl group respectively. A respiratory stimulant drug related to nikethamide, it has now fallen largely into disuse. It is a member of phenols and a member of methoxybenzenes.
The molecule <smiles>[Na+].[H][C@]1(N[C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)CC1=CC=CC=C1)C(=O)NCCCC</smiles> is the organic sodium salt of the (5R,6R)-benzylpenicilloyl-butylamine conjugate. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)CO</smiles> is a monocarboxylic acid that is prop-2-en-1-ol acid which is substituted at position 2 by a 4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group (the 1S,4R,4aS,8aR diastereoisomer). It is a sesquiterpenoid precursor of artemisinin, obtained from sweet wormwood, Artemisia annua. It is a carbobicyclic compound, a sesquiterpenoid, a primary allylic alcohol and a member of octahydronaphthalenes.
The molecule <smiles>C(CCCCCC[C@H]1C(C[C@H]([C@@H]1CCC(CCCCC)=O)O)=O)([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-15-oxoprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=O)[C@]2([C@H](O2)C(=O)CC(C)C)C(=O)N1</smiles> is an antimicrobial and cytotoxic natural product isolated from the mycophylic fungus Cladobotryum rubrobrunnescens. It has the role of mycotoxin. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of Aspergillus metabolite.   It is also related to or classified as delta-lactam . It is also related to or classified as spiro-epoxide, triketone.
The molecule <smiles>NC(O)=O</smiles> is A one-carbon compound that is ammonia in which one of the hydrogens is replaced by a carboxy group. Although carbamic acid derivatives are common, carbamic acid itself has never been synthesised. It has the role of Escherichia coli metabolite. It is a conjugate acid of carbamate. It is also related to or classified as organonitrogen compound, carbon oxoacid, one-carbon compound.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=NC8=C7N=C(NC8=O)N)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)O)O</smiles> is a synthetic RNA fragment comprised of one uridine, one cytidine, four adenosine and four guanosine residues connected by 3'->5' phosphodiester linkages in the sequence U-G-G-G-A-A-G-A-C-A.
The molecule <smiles>OC(=O)\C=C/C(O)=O.CN1CCC2=C(C1)C1=C(CC3=C2C=CC=C3)C=CC=C1</smiles> is A maleate salt obtained by reaction of setiptiline with one equivalent of maleic acid. It has the role of alpha-adrenergic antagonist. It has the role of serotonergic antagonist. It is also related to or classified as maleate salt, tetracyclic antidepressant.
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](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino hexasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->6)]-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>[H][C@]12CC3=C(C=CC=C3)[C@](C)([NH2+]1)C1=C2C=CC=C1</smiles> is A secondary ammonium ion that is the conjugate acid of dizocilpine obtained by protonation of the secondary amino group. Major microspecies at pH 7.3. It is a conjugate acid of dizocilpine. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>C1=CC=C(C=C1)[C@@H](CC(=O)[O-])[NH3+]</smiles> is an optically active form of 3-ammonio-3-phenylpropanoate having (R)-configuration. It is an enantiomer of a (S)-3-ammonio-3-phenylpropanoate. It is a tautomer of a (R)-3-amino-3-phenylpropanoic acid.
The molecule <smiles>C1CC2=C([C@@H](C3=CC=CC=C31)N4C=CN=C4)C(=CC(=C2)Cl)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-eberconazole and nitric acid. It contains a (R)-eberconazole(1+). It is an enantiomer of a (S)-eberconazole nitrate.
The molecule <smiles>C/C(=C\\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)/C(=O)O</smiles> is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the least hindered carboxy group of mesaconic acid. It derives from a mesaconic acid. It is a conjugate acid of a 3-methylfumaryl-CoA(5-).
The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N</smiles> is a tripeptide composed of two L-tryptophan and one L-valine residues joined by peptide linkages. It derives from a L-tryptophan and a L-valine.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin 34:1 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and sphingosine respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5</smiles> is (6R,7S,8S)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O</smiles> is A 1-acyl-sn-glycerophosphoserine in which the acyl group is specified as stearoyl (octadecanoyl). Its functional parent is octadecanoic acid. It is a conjugate acid of 1-stearoyl-sn-glycero-3-phosphoserine(1-). It is also related to or classified as 1-acyl-sn-glycero-3-phosphoserine .
The molecule <smiles>CN(C[C@H]1[C@@H]([C@H](N1CC2CC2)CO)C3=CC=CC=C3)C(=O)C4=CC(=CC=C4)F</smiles> is N-[[(2R,3S,4S)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-3-fluoro-N-methylbenzamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)C)COC(=O)C</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.
The molecule <smiles>CN1C(COP(=O)(NCCBr)NCCBr)=CN=C1[N+]([O-])=O</smiles> is A member of the class of imidazoles that is 1H-imidazole substituted by methyl, nitro, and ({bis[(2-bromoethyl)amino]phosphoryl}oxy)methyl groups at positions 1, 2 and 5, respectively. It is a hypoxia-activated prodrug that targets hypoxic regions of tumors. The drug was being evaluated for first-line treatment of advanced pancreatic adenocarcinoma and advanced soft tissue sarcoma, in combination with chemotherapy (phase 3 trial now discontinued since the drug did not meet primary endpoints). It has the role of alkylating agent. It has the role of antineoplastic agent. It has the role of prodrug.   It is also related to or classified as organobromine compound . It is also related to or classified as imidazoles, C-nitro compound, tertiary amino compound, phosphorodiamidate ester.
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](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O</smiles> is a branched aminopentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O=C1C=C(OC2=C1SC=C2C1=CC2=C(OCCO2)C=C1)N1CCOCC1</smiles> is A member of the class of thienopyrans that is 7H-thieno[3,2-b]pyran-7-one substituted by 2,3-dihydro-1,4-benzodioxin-6-yl and morpholin-4-yl groups at positions 3 and 5, respectively. It is a dual inhibitor of PI3K and BRD4 that exhibits antineoplastic activity. It has the role of bromodomain-containing protein 4 inhibitor. It has the role of autophagy inducer. It has the role of anticoronaviral agent. It has the role of antineoplastic agent. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as morpholines, thienopyran, benzodioxine.
The molecule <smiles>C(=O)[C@@H]([C@H]([C@H](C(=O)[O-])O)O)O</smiles> is an arabinuronate that is the conjugate base of L-arabinuronic acid, obtained by the deprotonation of the carboxy group. Major species at pH 7.3. It is a conjugate base of a L-arabinuronic acid.
The molecule <smiles>[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A glucocorticoid that is prednisone in which the oxo group at position 20 is replaced by a hydroxy group. It is a metabolite of prednisone found in human urine. It has the role of human urinary metabolite. Its functional parent is prednisone.     It is also related to or classified as 11-oxo steroid . It is also related to or classified as C21-steroid . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 21-hydroxy steroid, 20-hydroxy steroid.
The molecule <smiles>CC1=CC(=O)[C@@]2([C@@H](O2)C(=O)CC(C)C)C(=O)N1</smiles> is an antimicrobial and cytotoxic natural product isolated from Aspergillus flavipes. It has the role of mycotoxin. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of Aspergillus metabolite.   It is also related to or classified as delta-lactam . It is also related to or classified as spiro-epoxide, triketone.
The molecule <smiles>C1(OC2=C(O1)C(=O)NC(C)=C2)C(=O)CC(C)C</smiles> is A natural product found in Aspergillus flavipes with weak cytotoxicity against human leukemia HL-60 cells. It has the role of mycotoxin. It has the role of antineoplastic agent. It has the role of Aspergillus metabolite. It is also related to or classified as ketone .   It is also related to or classified as delta-lactam . It is also related to or classified as dioxolane, cyclic acetal.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It has the role of mouse metabolite. Its functional parent is oleic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-). It is also related to or classified as phosphatidylserine(18:0/18:1) .
The molecule <smiles>CC(=C1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C)C</smiles> is a sesquiterpene that is cyclohexane substituted at positions 1, 1, 2, and 4 by methyl, vinyl, isopropenyl and isopropylidene groups, respectively (the S,S stereoisomer). It has a role as a plant metabolite and a volatile oil component. It is a sesquiterpene, a monocyclic hydrocarbon and an olefinic compound.
The molecule <smiles>C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)/C=C/C(=O)NO</smiles> is a hydroxamic acid-type histone deacetylase (HDAC) inhibitor with antineoplastic activity. It has a role as an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a hydroxamic acid, a sulfonamide and an olefinic compound.
The molecule <smiles>[H][C@]12CC3=C(C=CC=C3)[C@](C)(N1)C1=C2C=CC=C1</smiles> is an organic heterotetracyclic compound that is 1-methyl-8-azabicyclo[3.2.1]octane ortho-fused to two benzene rings at positions 2-3 and 6-7 (the 5S,10R-stereoisomer). It is a non-competitive antagonist of the N-methyl-D-aspartate (NMDA) receptor and affects cognitive function, learning, and memory. It has the role of anticonvulsant. It has the role of anaesthetic. It has the role of nicotinic antagonist. It has the role of NMDA receptor antagonist. It has the role of neuroprotective agent. It is also related to or classified as tetracyclic antidepressant, secondary amino compound.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. Major species at pH 7.3. It is a conjugate base of an alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.
The molecule <smiles>COC(=O)C1=C(C=CC2=CC(=CN=C21)Cl)Cl</smiles> is the methyl ester of quinclorac. Used as an agricultural herbicide. It has a role as a herbicide and an agrochemical. It derives from a quinclorac.
The molecule <smiles>COC1=NN=C2C=CC(=NN12)N1CCC(CC1)C1=CC=C(OCCN2CCN(C)C(=O)[C@H]2C)C=C1</smiles> is A member of the class of triazolopyridazines that is [1,2,4]triazolo[4,3-b]pyridazine substituted by methoxy and 4-(4-{2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy}phenyl)piperidin-1-yl groups at positions 3 and 6, respectively. It is an orally bioavailable bivalent inhibitor of bromodomain-containing protein 4 with potential antineoplastic activity. It has the role of bromodomain-containing protein 4 inhibitor. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as piperidines, aromatic ether, piperazinone, N-methylpiperazine, triazolopyridazine.
The molecule <smiles>CS(=O)(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6R,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CC(O)=O</smiles> is 2,3-dinor-8-epi-prostaglandin F2alpha. It is also related to or classified as prostaglandin F2alpha . It is also related to or classified as prostanoid .
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide comprising a chain of alpha-N-acetylneuraminyl, N-acetyl-beta-D-glucosaminyl and beta-D-galactose residues linked sequentially (2->6) and (1->3), to the N-acetyl-beta-D-glucosaminyl residue of which is also attached via a beta(1->3) linkage an N-acetylneuraminyl-(1->3)-D-galactosyl disaccharide side-chain. A 5-aminopentyl linker may be attached to the oxygen at position 1 of the reducing-end galactose residue. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>O=c1[nH]c2[nH]c(=O)[nH]c(=O)c2[nH]1</smiles> is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as uric acid.
The molecule <smiles>CS(=O)(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)C3CCC3)CO)C4=CC=CC=C4</smiles> is cyclobutyl-[(2S,3R)-2-(hydroxymethyl)-6-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1CC(=O)C(C1CC(=O)[O-])C/C=C\\CCO</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion.
The molecule <smiles>[H]OO[C]=O</smiles> is (hydridodioxido)oxidocarbon(.). It is a conjugate acid of (dioxido)oxidocarbonate(.1-). It is also related to or classified as carbon oxoacid.