The molecule <smiles>S(OCCO)([H])(=O)=O</smiles> <smiles>S(OCCO)([H])(=O)=O</smiles> is A sulfonate ester obtained by formal condensation of one of the hydroxy groups of ethylene glycol with sulfonic acid. Its functional parent is ethylene glycol . It is also related to or classified as primary alcohol  . It is also related to or classified as sulfonate ester  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O</smiles> is any of a group of glycosaminoglycans with repeating units consisting of variously sulfated beta1->4-linked L-iduronyl-(alpha1->3)-N-acetyl-D-galactosamine units. It has a role as a hematologic agent and an anticoagulant. It is a sulfated glycosaminoglycan and a mucopolysaccharide. It derives from a dermatan. It is a conjugate acid of a dermatan sulfate polyanion.


The molecule <smiles>S(OC=1C=C2OC(C3=CC(OC)=C(OS(O)(=O)=O)C=C3)=CC(=O)C2=C(O)C1OC)(O)(=O)=O</smiles> <smiles>S(OC=1C=C2OC(C3=CC(OC)=C(OS(O)(=O)=O)C=C3)=CC(=O)C2=C(O)C1OC)(O)(=O)=O</smiles> is 6-Hydroxyluteolin 6,3'-dimethyl ether 7,4'-disulfate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4</smiles> <smiles>[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4</smiles> is an artemisinin derivative that is the hemisuccinate ester of the lactol resulting from the reduction of the lactone carbonyl group of artemisinin. It is used, generally as the sodium salt, for the treatment of malaria. It has the role of ferroptosis inducer . It has the role of antineoplastic agent . It has the role of antimalarial . It is also related to or classified as hemisuccinate , sesquiterpenoid , cyclic acetal , artemisinin derivative , semisynthetic derivative , dicarboxylic acid monoester .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCCC)O</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)/C(=C/N(CC=C)CC=C)/C4=C(C3=O)O)COC)C)C</smiles> is an organic heterotetracyclic compound that is obtained from wortmanin via aminolysis of its furan ring by diallyl amine. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is an organic heterotetracyclic compound, a delta-lactone, an acetate ester and a tertiary amino compound. It derives from a wortmannin.


The molecule <smiles>[H][C@@]12[C@@H](CC[N+]1([O-])CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O)OC(=O)C(\C)=C\C</smiles> <smiles>[H][C@@]12[C@@H](CC[N+]1([O-])CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O)OC(=O)C(\C)=C\C</smiles> is A pyrrolizine that is the N-oxido derivative of symphytine. Isolated from extracts of comfrey root. It has the role of metabolite . Its functional parent is symphytine . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as pyrrolizines , but-2-enoate ester .


The molecule <smiles>C[Te](=O)(=O)O</smiles> is a tellurium oxoacid that is telluronic acid in which the hydrogen atom attached to tellurium is substituted by a methyl group. It is a tellurium oxoacid and a one-carbon compound. It is a conjugate acid of a methanetelluronate(1-).


The molecule <smiles>C1=CC2=C(C=CC(=C2C=C1C(=O)O)[O-])O</smiles> is a monocarboxylic acid anion that is the conjugate base of 1,4-dihydroxy-6-naphthoic acid, arising from deprotonation of the carboxy group. It is a conjugate base of a 1,4-dihydroxy-6-naphthoic acid.


The molecule <smiles>CC(=O)C[C@@H]1CCCN1C</smiles> is a 1-(1-methylpyrrolidin-2-yl)acetone that has S configuration. It is a pyrrolidine alkaloid and a 1-(1-methylpyrrolidin-2-yl)acetone. It is an enantiomer of a hygrine.


The molecule <smiles>[H][C@]1(\C=C\[C@@H](O)C(C)CC#CC)[C@H](O)C[C@@H]2C\C(C[C@H]12)=C/CCCC(O)=O</smiles> <smiles>[H][C@]1(\C=C\[C@@H](O)C(C)CC#CC)[C@H](O)C[C@@H]2C\C(C[C@H]12)=C/CCCC(O)=O</smiles> is A carbobicyclic compound that is prostaglandin I2 in which the endocyclic oxygen is replaced by a methylene group and in which the (1E,3S)-3-hydroxyoct-1-en-1-yl side chain is replaced by a (3R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl group. A synthetic analogue of prostacyclin, it is used as the trometamol salt (generally by intravenous infusion) for the treatment of peripheral vascular disease and pulmonary hypertension. It has the role of vasodilator agent . It has the role of platelet aggregation inhibitor .  It is also related to or classified as secondary alcohol  . It is also related to or classified as monocarboxylic acid , carbobicyclic compound .


The molecule <smiles>C(CCNC(=O)C)C(C(O)=O)N</smiles> <smiles>C(CCNC(=O)C)C(C(O)=O)N</smiles> is an ornithine derivative in which one of the amino hydrogens on the side-chain of ornithine has been replaced by an acetyl group. It is also related to or classified as ornithine derivative .


The molecule <smiles>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F</smiles> is a perfluoroalkanesulfonic acid that is octane-1-sulfonic acid in which all seventeen of the hydrogens that are attached to carbons hvae been replaced by fluorines. It has a role as an antilipemic drug and a persistent organic pollutant. It derives from an octane-1-sulfonic acid.


The molecule <smiles>OC(C(O)C)C(O)C(O)=O</smiles> <smiles>OC(C(O)C)C(O)C(O)=O</smiles> is A hydroxy monocarboxylic acid that is pentanoic acid carrying three carboxy substituents at positions 2, 3 and 4. Its functional parent is valeric acid . It is also related to or classified as triol , hydroxy monocarboxylic acid .


The molecule <smiles>C1=CC=CC(=C1C)OCC(CO)O</smiles> <smiles>C1=CC=CC(=C1C)OCC(CO)O</smiles> is A glycerol ether in which a single 2-methylphenyl group is attached at position 1 of glycerol via an ether linkage. Its functional parent is o-cresol . It is also related to or classified as glycerol ether , aromatic ether .


The molecule <smiles>CC(C[NH+](C)CC1=CC=C(C=C1)OC)(CO)CO</smiles> is an ammonium ion resulting from the protonation of the amino group of 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol. It is a conjugate acid of a 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxypristanic acid. Its functional parent is pristanoyl-CoA .  It is also related to or classified as long-chain fatty acyl-CoA  .  It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as multi-methyl-branched fatty acyl-CoA , hydroxy fatty acyl-CoA .


The molecule <smiles>[O-][N+](=O)c1ccc(OP([O-])([O-])=O)cc1</smiles> <smiles>[O-][N+](=O)c1ccc(OP([O-])([O-])=O)cc1</smiles> is an organophosphate oxoanion that results from the removal of two protons from the phosphate group of 4-nitrophenyl phosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCC(=O)O[C@H]1CC[C@]2([C@H]([C@]1(C)COC(=O)C)C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)CC)C</smiles> is a sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a member of pyridines, a sesquiterpenoid and an acetate ester.


The molecule <smiles>C(CCN)CCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)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)O)O)O</smiles> is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl unit linked (1->6).


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]3CO)N4C=CC(=NC4=O)N)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=NC7=C6N=C(NC7=O)N)OP(=O)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=CC(=NC9=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O</smiles> is a single-stranded DNA fragment comprised of one deoxyadenosine, four deoxycytidine, three thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGCCTTCAG. It can exist as a hairpin structure, 5'-d [CTG(CCTT)CAG]-3', consisting of a four-nucleotide loop (CCTT) with a stem of three base-pairs, C-G, T-A and G-C.


The molecule <smiles>C1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3CC5CCC5)C=C(C=C4)O)O.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O</smiles> is the (S,S)-tartaric acid salt of butorphanol. It is used for relief or moderate to severe pain. It has a role as a kappa-opioid receptor agonist, a mu-opioid receptor agonist and an opioid analgesic. It is a morphinane alkaloid and a tartrate salt. It contains a butorphanol.


The molecule <smiles>CC(O)CCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O</smiles> <smiles>CC(O)CCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O</smiles> is A prostaglandin H that consists of prostaglandin H2 bearing an additional hydroxy substituent at position 19. It has the role of human xenobiotic metabolite . Its functional parent is prostaglandin H2 . It is a conjugate acid of 19-hydroxyprostaglandin H2(1-) . It is also related to or classified as prostaglandins H  . It is also related to or classified as secondary alcohol  . It is also related to or classified as oxylipin , olefinic compound , organic peroxide , bridged compound .


The molecule <smiles>CCCCCCCCCCCC[N+](C)(C)[O-]</smiles> is a tertiary amine oxide resulting from the formal oxidation of the amino group of dodecyldimethylamine. It has a role as a plant metabolite and a detergent. It derives from a hydride of a dodecane.


The molecule <smiles>O(C(C)(C)C)C(=O)N1CCC(C(=O)C1)C(OCC)=O</smiles> <smiles>O(C(C)(C)C)C(=O)N1CCC(C(=O)C1)C(OCC)=O</smiles> is 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate.  It is also related to or classified as carboxylic acid  . It is also related to or classified as piperidines .


The molecule <smiles>CCN(CC)CC#CCOC(=O)[C@](C1CCCCC1)(C2=CC=CC=C2)O</smiles> is a 4-(diethylamino)but-2-yn-1-ol yhat has S configuration. In contrast to the (R)- enantiomer, esoxybutynin exhibits essentially no anticholinergic activity. It has a role as a muscarinic antagonist, a local anaesthetic and a calcium channel blocker. It is an enantiomer of a (R)-oxybutynin.


The molecule <smiles>C1CNC(=O)/C(=N/O)/CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)C/C(=N\\O)/C(=O)NCCC4=CC(=C(C(=C4)Br)O)OC5=C(C=C1C=C5)Br)Br)O)Br</smiles> is a macrocyclic lactam with oximo amide groups having a -E,E configuration. Isolated from the marine sponge Ianthella, it has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is an organobromine compound, a polyphenol, a lactam, a macrocycle, a ketoxime and a cyclic ether.


The molecule <smiles>C(C[C@@H](C)[C@@]1([C@@]2([C@]([C@]3([C@](CC2)([C@@]4([C@@](C[C@@H](CC4)O)([C@H]([C@H]3O)O)[H])C)[H])[H])(CC1)[H])C)[H])C(NCC([O-])=O)=O</smiles> <smiles>C(C[C@@H](C)[C@@]1([C@@]2([C@]([C@]3([C@](CC2)([C@@]4([C@@](C[C@@H](CC4)O)([C@H]([C@H]3O)O)[H])C)[H])[H])(CC1)[H])C)[H])C(NCC([O-])=O)=O</smiles> is A cholanic acid conjugate anion that is the conjugate base of glycohyocholic acid, 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 N-acylglycinate  . It is also related to or classified as cholanic acid conjugate anion .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC[C@H](O)C(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC[C@H](O)C(C)(C)O</smiles> is A hydroxycalciol that consists of vitamin D3 (calciol) bearing additional hydroxy substituents at positions 1, 24 and 25 (with 1S,24S-configuration). It is also related to or classified as hydroxycalciol  .


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-octadecenyl and hexadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>CN(C/C=C/C1=CC=C(C=C1)Cl)CC2=CC=CC=C2N(CCO)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> is a sulfonamide resulting from the formal condensation of p-methoxybenzenesulfonic acid with the anilino nitrogen of 2-(aminomethyl)-N-(2-hydroxyethyl)aniline in which the hydrogens of the primary amino group have been replaced by methyl and p-chlorocinnamyl groups. KN-93 is a selective inhibitor of Ca(2+)/calmodulin-dependent protein kinase II. It has a role as an EC 2.7.11.17 (Ca(2+)/calmodulin-dependent protein kinase) inhibitor. It is a sulfonamide, a tertiary amino compound, a primary alcohol, a member of monochlorobenzenes and a monomethoxybenzene.


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)CC(=O)C[N+](C)(C)C)O</smiles> is a triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-dehydrocarnityl CoA; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-dehydrocarnityl CoA.


The molecule <smiles>N1(C(CCC1)=O)CCCNC(=O)C</smiles> <smiles>N1(C(CCC1)=O)CCCNC(=O)C</smiles> is A member of the class of pyrrolidin-2-ones in which the amide hydrogen of pyrrolidin-2-one has been replaced by a 3-acetamidopropyl group. It has the role of human urinary metabolite .  It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as acetamides .


The molecule <smiles>CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+]([O-])=O</smiles> <smiles>CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+]([O-])=O</smiles> is an aromatic ketone that is cyclohexa-1,3-dione in which one of the hydrogens at position 2 is substituted by a 4-(methanesulfonyl)-2-nitrobenzoyl group. It has the role of carotenoid biosynthesis inhibitor . It has the role of herbicide . It has the role of xenobiotic . It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor . It has the role of environmental contaminant . Its functional parent is benzophenone .   It is also related to or classified as sulfone  . It is also related to or classified as beta-triketone , C-nitro compound , aromatic ketone .


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)C4=CC=NC=C4</smiles> <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)C4=CC=NC=C4</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]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>O1C(OC2C(OC3OC(CO)C(C3O)O)C(O)C(O)CC2N)C(N)C(O)C(C1CN)O</smiles> <smiles>O1C(OC2C(OC3OC(CO)C(C3O)O)C(O)C(O)CC2N)C(N)C(O)C(C1CN)O</smiles> is S-11-A. 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](OP(O)(O)=O)[C@H](N)C(O)=O</smiles> <smiles>C[C@@H](OP(O)(O)=O)[C@H](N)C(O)=O</smiles> is A L-threonine derivative phosphorylated at the side-chain hydroxy function. It has the role of Escherichia coli metabolite . It is a conjugate acid of O-phosphonato-L-threonine(2-) . It is also related to or classified as O-phosphoamino acid , non-proteinogenic L-alpha-amino acid , L-threonine derivative .


The molecule <smiles>C1=C(C2=C(N1)N=C(NC2=O)N)CN</smiles> is a pyrrolopyrimidine that is 7-deazaguanine bearing an aminomethyl substituent at the 7 position. It is a conjugate base of a 7-ammoniomethyl-7-deazaguanine.


The molecule <smiles>C\C(CO)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>C\C(CO)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the trianion of (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has the role of epitope . It has the role of phosphoantigen . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O</smiles> is lisinopril. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It is also related to or classified as dipeptide  .


The molecule <smiles>[Na+].OCC1(CC([O-])=O)CCCCC1</smiles> <smiles>[Na+].OCC1(CC([O-])=O)CCCCC1</smiles> is the organic sodium salt of hexacyclonic acid. It is a CNS stimulant. It has the role of central nervous system stimulant . It is also related to or classified as organic sodium salt .


The molecule <smiles>CCOC(=O)C1=C(SC(=C1C)C(=O)NC2CCCCC2)NC(=O)CC3=CC=CS3</smiles> <smiles>CCOC(=O)C1=C(SC(=C1C)C(=O)NC2CCCCC2)NC(=O)CC3=CC=CS3</smiles> is 5-[(cyclohexylamino)-oxomethyl]-4-methyl-2-[(1-oxo-2-thiophen-2-ylethyl)amino]-3-thiophenecarboxylic acid ethyl ester. It is also related to or classified as thiophenes , aromatic amide .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@H](C(=O)[O-])N)C(=O)[O-]</smiles> is an aspartate(2-) that is the conjugate base of D-aspartate(1-). It is a conjugate base of a D-aspartate(1-). It is an enantiomer of a L-aspartate(2-).


The molecule <smiles>CC(C)(CC(O)=O)C(O)=O</smiles> <smiles>CC(C)(CC(O)=O)C(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is succinic acid substituted by two methyl groups at positions 2 and 2 respectively. Its functional parent is succinic acid . It is a conjugate acid of 2,2-dimethylsuccinate(2-) . It is also related to or classified as alpha,omega-dicarboxylic acid .


The molecule <smiles>OC(CS(O)(=O)=O)C(O)=O</smiles> <smiles>OC(CS(O)(=O)=O)C(O)=O</smiles> is the C-sulfonato derivaive of lactic acid. Its functional parent is rac-lactic acid . It is a conjugate acid of 3-sulfonatolactate(2-) . It is also related to or classified as carboxyalkanesulfonic acid .


The molecule <smiles>CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C</smiles> is a retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraenoic acid substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). It has a role as a human metabolite. It is a retinoid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a retinoate.


The molecule <smiles>CCCC(=O)C(=C(C(=C(C(=O)[O-])O)[H])[H])[H]</smiles> <smiles>CCCC(=O)C(=C(C(=C(C(=O)[O-])O)[H])[H])[H]</smiles> is A hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy group of 2-hydroxy-6-oxonona-2,4-dienoic acid; major species at pH 7.3. It is also related to or classified as 6-oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>OC1=CC=CC=C1C2=NN=CO2</smiles> <smiles>OC1=CC=CC=C1C2=NN=CO2</smiles> is A biaryl that is phenol which is substituted at position 2 by a 1,3,4-oxadiazol-2-yl group. Formerly used as a hypnotic drug. It has the role of sedative . It is also related to or classified as phenols  . It is also related to or classified as 1,3,4-oxadiazoles , biaryl .


The molecule <smiles>C\C=C/CC(=O)C(O)=O</smiles> <smiles>C\C=C/CC(=O)C(O)=O</smiles> is cis-2-oxohex-4-enoic acid. Its functional parent is cis-hex-4-enoic acid . It is a conjugate acid of cis-2-oxohex-4-enoate . It is also related to or classified as 2-oxohex-4-enoic acid  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCCCC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCCCC4</smiles> is N-[(5S,6R,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[NH+](C)CC[C@@](C1=CC=CC2=CC=CC=C21)([C@H](C3=CC=CC=C3)C4=C([NH+]=C5C=CC(=CC5=C4)Br)OC)O</smiles> is an ammonium ion resulting from the protonation of both nitrogen atoms of bedaquiline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a bedaquiline.


The molecule <smiles>O1[Ta]23O[Ta-]22O[Ta]132</smiles> <smiles>O1[Ta]23O[Ta-]22O[Ta]132</smiles> is trioxidotritantalate(1-). It is also related to or classified as inorganic aromatic compound , metal-oxygen cluster .


The molecule <smiles>O(C=1C=2N(C3=C(C(=O)C2C=CC1O)C(O)=CC(OC)=C3)C)C</smiles> <smiles>O(C=1C=2N(C3=C(C(=O)C2C=CC1O)C(O)=CC(OC)=C3)C)C</smiles> is Citpressine I. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-40294. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>NC(CCCNC(N)=O)C([O-])=O</smiles> <smiles>NC(CCCNC(N)=O)C([O-])=O</smiles> is an alpha-amino acid anion that is the conjugate base of citrulline, obtained by deprotonation of the carboxy group. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>C[C@@H]1CN(C[C@@H](O1)C)C[C@H](C)CC2=CC=C(C=C2)C(C)(C)C</smiles> is a 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine in which the methyl substituents on the morpholine ring are in a cis relationship to each other and in which the remaining stereocentre has R configuration. It is an enantiomer of a (S)-fenpropimorph.


The molecule <smiles>C[C@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)NC(CCC(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O</smiles> <smiles>C[C@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)NC(CCC(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O</smiles> is UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine. It is a conjugate acid of UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine(3-) . It is also related to or classified as UDP-glycopeptide .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3-chlorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)CCO</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,11Z)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 20. It is an omega-hydroxy fatty acid and an epoxy(hydroxy)icosatrienoic acid. It derives from an arachidonic acid. It is a conjugate acid of a 14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoate.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)OP(OP(=O)(OC[C@@H]2[C@H]([C@H]([C@H](N3C=4N=C(NC(C4N=C3)=O)N)O2)O)O)O)(O)=O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)OP(OP(=O)(OC[C@@H]2[C@H]([C@H]([C@H](N3C=4N=C(NC(C4N=C3)=O)N)O2)O)O)O)(O)=O)O)O)O</smiles> is A nucleotide conjugate consisting of CDP joined at the 1-position of valienol via a diphosphate linkage. It has the role of bacterial xenobiotic metabolite . Its functional parent is GDP . It is a conjugate acid of GDP-valienol(2-) . It is also related to or classified as cyclitol phosphate , nucleotide conjugate .


The molecule <smiles>C1CSCC(N1)C(=O)[O-]</smiles> is the conjugate base of thiomorpholine-3-carboxylic acid. It is a member of thiomorpholines and a monocarboxylic acid anion. It is a conjugate base of a thiomorpholine-3-carboxylic acid and a thiomorpholine-3-carboxylic acid zwitterion.


The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-13729. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(CC(N(C1)CC(N)=O)=O)O</smiles> <smiles>C1(CC(N(C1)CC(N)=O)=O)O</smiles> is oxiracetam. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C(=O)NNC(=S)NC(=O)C2=CC=C(C=C2)Cl</smiles> <smiles>COC1=CC(=CC(=C1OC)OC)C(=O)NNC(=S)NC(=O)C2=CC=C(C=C2)Cl</smiles> is 4-chloro-N-[[[oxo-(3,4,5-trimethoxyphenyl)methyl]hydrazo]-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(C)C[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of gamma-Glu-Leu, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Leu.


The molecule <smiles>O1[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C)COC(=O)C</smiles> <smiles>O1[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C)COC(=O)C</smiles> is beta-d-glucose pentaacetate. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CN(C[C@H]1[C@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C</smiles> <smiles>CN(C[C@H]1[C@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C</smiles> is N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)C3C(C(=NC(=O)N3[C@H]4C[C@@H]([C@H](O4)CO)O)N)N)CO)O</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is an aminopyrimidine, a pyrimidone, a ring assembly and a N-glycosyl compound.


The molecule <smiles>CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)Cl)CC(=O)O</smiles> <smiles>CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)Cl)CC(=O)O</smiles> is 2-[(2R,4aS,12aS)-8-[[(4-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 2,3-diacyl-sn-glycerol that has oleoyl and stearoyl as the 2- and 3-acyl groups respectively. It is a 2,3-diacyl-sn-glycerol and a 1-stearoyl-2-oleoylglycerol. It is an enantiomer of a 1-octadecanoyl-2-[(9Z)-octadecenoyl]-sn-glycerol.


The molecule <smiles>CC1=C2C=C(C(=O)N(C2=NC(=N1)N)C3CCC(CC3)OCCO)C4=CN=C(C=C4)OC</smiles> <smiles>CC1=C2C=C(C(=O)N(C2=NC(=N1)N)C3CCC(CC3)OCCO)C4=CN=C(C=C4)OC</smiles> is pI3K/mTOR Kinase Inhibitor PF-04691502 is an agent targeting the phosphatidylinositol 3 kinase (PI3K) and mammalian target of rapamycin (mTOR) in the PI3K/mTOR signaling pathway, with potential antineoplastic activity. It is also related to or classified as organic molecular entity .


The molecule <smiles>N(=CC1=CC=C(O1)[N+]([O-])=O)O</smiles> <smiles>N(=CC1=CC=C(O1)[N+]([O-])=O)O</smiles> is nifuroxime. It is also related to or classified as aldoxime  . It is also related to or classified as furans , C-nitro compound .


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)S(=O)(=O)C3=CC=CC=C3</smiles> <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)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C=O)[C@@H](C(=O)[O-])[NH3+]</smiles> is the betaine obtained by transfer of a proton from the carboxylic acid group to the amino group of L-aspartic acid 4-semialdehyde. It is a tautomer of a L-aspartic 4-semialdehyde.


The molecule <smiles>COC1=CC(=CC(=C1O)O)CCC2=CC(=C(C=C2)O)O</smiles> is a diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 3', 4 and 4' and a methoxy group at position 5. It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a member of catechols, a diphenylethane and a member of methoxybenzenes. It derives from a hydride of a 1,2-dihydrostilbene.


The molecule <smiles>C=1(C(CCC(C1C)=O)(C)C)/C=C/C(=C/C=C/C(=C/C(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)=O)/C)/C</smiles> <smiles>C=1(C(CCC(C1C)=O)(C)C)/C=C/C(=C/C=C/C(=C/C(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)=O)/C)/C</smiles> is A retinoid glucosiduronic acid anion that is the conjugate base of 1-O-(4-oxoretinoyl)-beta-D-glucuronic acid arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as retinoid glucosiduronic acid anion .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O</smiles> is a branched twelve-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470.


The molecule <smiles>CCCCOC(=O)C(=C)C#N</smiles> <smiles>CCCCOC(=O)C(=C)C#N</smiles> is enbucrilate. It is also related to or classified as nitrile  . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5S,6R,9S)-14-(benzenesulfonamido)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[Se]([O-])=O</smiles> <smiles>O[Se]([O-])=O</smiles> is hydrogenselenite. It is a conjugate acid of selenite(2-) . It is also related to or classified as selenium oxoanion .


The molecule <smiles>C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of pemetrexed. It is a dicarboxylic acid dianion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a pemetrexed.


The molecule <smiles>O=C1C=2C(N3N(CCCC3)C2C(O)=O)=CC(=C1)C</smiles> <smiles>O=C1C=2C(N3N(CCCC3)C2C(O)=O)=CC(=C1)C</smiles> is Nigellicine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>CC(=O)OC1=CC=C(CO)C=C1</smiles> <smiles>CC(=O)OC1=CC=C(CO)C=C1</smiles> is an aromatic primary alcohol that is benzyl alcohol in which the hydrogen at position 4 is substituted by an acetyloxy group. Its functional parent is benzyl alcohol . It is also related to or classified as phenyl acetates  .  It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as benzyl alcohols .


The molecule <smiles>CCCCCCC[C@H](C(=O)[O-])O</smiles> is the anion of (R)-2-hydroxynonanoic acid. It derives from a nonanoate. It is a conjugate base of a (R)-2-hydroxynonanoic acid.


The molecule <smiles>C12(C(CCCC1(C)O2)(C)C)/C=C/C(=C/C=C/C(=C/C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)=O)/C)/C</smiles> <smiles>C12(C(CCCC1(C)O2)(C)C)/C=C/C(=C/C=C/C(=C/C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)=O)/C)/C</smiles> is A retinoid glucuronide anion that is the conjugate base of 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as retinoid glucosiduronic acid anion .


The molecule <smiles>OCNC(=O)C1=CN=CC=C1</smiles> <smiles>OCNC(=O)C1=CN=CC=C1</smiles> is hydroxymethylnicotinamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>COC1=C(C=CC(=C1)SC)C(=O)NC2=C(C=C(C=N2)Cl)Cl</smiles> <smiles>COC1=C(C=CC(=C1)SC)C(=O)NC2=C(C=C(C=N2)Cl)Cl</smiles> is N-(3,5-dichloro-2-pyridinyl)-2-methoxy-4-(methylthio)benzamide. It is also related to or classified as thiol  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC</smiles> is a tropane alkaloid obtained from leaves of the South American shrub Erythroxylon coca. It has a role as a local anaesthetic, a central nervous system stimulant, a sodium channel blocker, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, a serotonin uptake inhibitor, a sympathomimetic agent, a vasoconstrictor agent, a xenobiotic, an environmental contaminant, a plant metabolite and a mouse metabolite. It is a methyl ester, a benzoate ester, a tertiary amino compound and a tropane alkaloid. It is a conjugate base of a cocaine(1+).


The molecule <smiles>C1=C(C(=CC=C1S(=O)(=O)C)C(=O)C2=C(N(N=C2C=3C(=CC(=CC3)Cl)Cl)C(C)(C)C)O)Cl</smiles> <smiles>C1=C(C(=CC=C1S(=O)(=O)C)C(=O)C2=C(N(N=C2C=3C(=CC(=CC3)Cl)Cl)C(C)(C)C)O)Cl</smiles> is DAS645. It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor . It is also related to or classified as dichlorobenzene  . It is also related to or classified as sulfone  . It is also related to or classified as benzoylpyrazole  . It is also related to or classified as aromatic ketone .


The molecule <smiles>C[C@@H]1C[C@H](CC2=CC[C@H](C[C@]12C)C(=C)C)O</smiles> is an eremorphilane sesquiterpenoid that is (+)-5-epi-aristolochene in which the pro-R hydrogen at position 2 has been replaced by a hydroxy group. It is a carbobicyclic compound, an eremophilane sesquiterpenoid, a member of octahydronaphthalenes, a secondary alcohol and a homoallylic alcohol. It derives from a (+)-5-epi-aristolochene.


The molecule <smiles>C12(C(CCCC1(C)O2)(C)C)/C=C/C(=C/C=C/C(=C/C([O-])=O)/C)/C</smiles> <smiles>C12(C(CCCC1(C)O2)(C)C)/C=C/C(=C/C=C/C(=C/C([O-])=O)/C)/C</smiles> is A monocarboxylic acid anion that is the conjugate base of 5,6-epoxyretinoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as retinoid anion .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3CCOCC3)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3CCOCC3)C)OC)C</smiles> is 1-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-8-[4-oxanyl(oxo)methyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(O)C(Cl)(Cl)Cl</smiles> <smiles>OC(O)C(Cl)(Cl)Cl</smiles> is an organochlorine compound that is the hydrate of trichloroacetaldehyde. It has the role of xenobiotic . It has the role of sedative . It has the role of general anaesthetic . It has the role of mouse metabolite .  It is also related to or classified as organochlorine compound  . It is also related to or classified as aldehyde hydrate  . It is also related to or classified as ethanediol .


The molecule <smiles>CC(=O)OC1=CC(C)=CC=C1</smiles> <smiles>CC(=O)OC1=CC(C)=CC=C1</smiles> is cresatin. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)CN(C)C)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)CN(C)C)C)OC)C</smiles> is N-[(5R,6R,9S)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1C(=C(C=C2C1CC[NH+]3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])[NH2+]CCC=5C4=CC(=C(C5)O)O)CC)OC)OC</smiles> <smiles>C=1C(=C(C=C2C1CC[NH+]3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])[NH2+]CCC=5C4=CC(=C(C5)O)O)CC)OC)OC</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@@]1([C@@H]2[C@@H]3C[C@@H]4C[C@@]2(C=CC1=O)[C@H]([C@@]4(O3)C)O)CCC(=O)O</smiles> is a polycyclic cage that is the 14-hydroxy derivative of platensic acid. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a monocarboxylic acid, a secondary alcohol and a polycyclic cage. It derives from a platensic acid.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)(O)CO</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)(O)CO</smiles> is bufol. It has the role of farnesoid X receptor agonist . 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 12alpha-hydroxy steroid , 26-hydroxy steroid , 25-hydroxy steroid , bile alcohol .


The molecule <smiles>COC1=CC(=O)OC(=C1)[C@H]2[C@@H](O2)C3=CC=CC=C3</smiles> is a pyranone that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3-phenyloxiran-2-yl group at position 6 (the 2R,3S stereoisomer). Isolated from Didymocarpus aurantiacus and Piper rusbyi, it exhibits antileishmanial activity. It has a role as an antileishmanial agent and a metabolite. It is an epoxide, an ether and a member of 2-pyranones.


The molecule <smiles>COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC</smiles> <smiles>COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC</smiles> is the (1S,2R,1'S,2'R)-diastereoisomer of doxacurium. It is also related to or classified as quaternary ammonium ion  .  It is also related to or classified as diester  . It is also related to or classified as succinate ester .


The molecule <smiles>C=1(C(CCC(C1C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C([O-])=O)/C)/C</smiles> <smiles>C=1(C(CCC(C1C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C([O-])=O)/C)/C</smiles> is A retinoid glucosiduronic acid anion obtained by deprotonation of the carboxy groups of 4-(beta-D-glucopyranuronosyloxy)retinoic acid; major species at pH 7.3. It is also related to or classified as retinoid glucosiduronic acid anion .


The molecule <smiles>[O-][N+]1=CC=CC(=C1)C(O)=O</smiles> <smiles>[O-][N+]1=CC=CC(=C1)C(O)=O</smiles> is oxiniacic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(O)CCCCC</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 6. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as hexacosanol .


The molecule <smiles>C1=CC(=C(C(=C1)O)O)C2=C(C=CC=C2Cl)Cl</smiles> is a hydroxybiphenyl that is catechol in which the hydrogen at position 3 has been replaced by a 2,6-dichlorophenyl group. It is a member of hydroxybiphenyls, a member of catechols and a dichlorobenzene. It derives from a biphenyl-2,3-diol.


The molecule <smiles>[Cl-].[Cl-].COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC</smiles> <smiles>[Cl-].[Cl-].COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC</smiles> is the dichloride salt of (1S,2R,1'S,2'R)-doxacurium.   It is also related to or classified as diester  . It is also related to or classified as chloride salt , quaternary ammonium salt .


The molecule <smiles>Cl[Al-](Cl)(Cl)Cl</smiles> <smiles>Cl[Al-](Cl)(Cl)Cl</smiles> is tetrachloroaluminate(1-). It is also related to or classified as aluminium coordination entity , perchlorometallate anion .


The molecule <smiles>[Cl-].[Cl-].COc1cc(C[C@@H]2c3c(CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC</smiles> <smiles>[Cl-].[Cl-].COc1cc(C[C@@H]2c3c(CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC</smiles> is the dichloride salt of (1R,2S,1'R,2'S)-doxacurium.   It is also related to or classified as diester  . It is also related to or classified as chloride salt , quaternary ammonium salt .


The molecule <smiles>CC(C)C[NH3+]</smiles> is a primary aliphatic ammonium ion that is the conjugate acid of 2-methylpropanamine. It is a conjugate acid of a 2-methylpropanamine.


The molecule <smiles>C1C(C(=C(CC1)C)/C=C/C(/C)=C/C=C/C(/C)=C/C(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)=O)(C)C</smiles> <smiles>C1C(C(=C(CC1)C)/C=C/C(/C)=C/C=C/C(/C)=C/C(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)=O)(C)C</smiles> is A retinoid glucuronide anion that is the conjugate base of 1-O-all-trans-retinoyl-beta-D-glucuronide arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as retinoid glucosiduronic acid anion .


The molecule <smiles>C1C2(CN1CC3=NC=CS3)[C@@H]([C@H](N2C(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1C2(CN1CC3=NC=CS3)[C@@H]([C@H](N2C(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is [(2S,3R)-2-(hydroxymethyl)-3-phenyl-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-1-yl]-phenylmethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COC(=O)C1=CC=CN=C1</smiles> <smiles>COC(=O)C1=CC=CN=C1</smiles> is methyl nicotinate. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is N-[(5S,6S,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=NC2=C(N1)CCN(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6</smiles> is the amide resulting from the formal condensation of 4-[(biphenyl-2-ylcarbonyl)amino]benzoic acid with the benzazepine nitrogen of 2-methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2. It is used as its hydrochloride salt for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH). It has a role as a vasopressin receptor antagonist.


The molecule <smiles>OC1=C(CC2=CC=C(C=C2)N=[N+]=[N-])C(=O)OC2=C1C=CC=C2</smiles> <smiles>OC1=C(CC2=CC=C(C=C2)N=[N+]=[N-])C(=O)OC2=C1C=CC=C2</smiles> is A hydroxycoumarin that is 4-hydroxycoumarin which is substituted at position 3 by a 4-azidobenzyl group. It is a photoaffinity probe used in the identification of warfarin-binding proteins present in mammalian tissue. It has the role of anticoagulant . It has the role of EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor . It is also related to or classified as azide  . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)O[C@]5(C(=O)C=CC(=O)C5=C4O)C)O)O)C(=C6C(=O)C=C[C@@H]([C@@]6(O2)C)O)O</smiles> is a biaryl that is 5',10a'-dihydro-9H,9'H-2,2'-bixanthene-5,9,9'(10aH)-trione substituted by hydroxy groups at positions 1, 1', 5', 8 and 8' and methyl groups at positions 3, 3', 10a and 10a'. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial and antifungal activities. It has a role as an antibacterial agent and a fungal metabolite. It is a biaryl, a polyphenol, a polyketide and a member of xanthones.


The molecule <smiles>C(\C=C\C=C(C)C)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(O)=O)\C)\C)\C)/C)/C</smiles> <smiles>C(\C=C\C=C(C)C)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(O)=O)\C)\C)\C)/C)/C</smiles> is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been replaced by a carboxy group. It has the role of bacterial metabolite . Its functional parent is 4,4'-diapolycopene . It is a conjugate acid of 4,4'-diapolycopen-4-oate . It is also related to or classified as apo carotenoid triterpenoid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C1=CC(=C(C=C1CC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC(=C(C=C3O)O)O)CO)O)O)O)O</smiles> is a beta-D-glucoside with 2-(2,4,5-trihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 6. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.


The molecule <smiles>CC1=C(C(O)=O)C2=C(C=CC(F)=C2)N=C1C1=CC=C(C=C1)C1=CC=CC=C1F</smiles> <smiles>CC1=C(C(O)=O)C2=C(C=CC(F)=C2)N=C1C1=CC=C(C=C1)C1=CC=CC=C1F</smiles> is A quinolinemonocarboxylic acid that is quinoline substituted by 2'-fluoro[1,1'-biphenyl]-4-yl, methyl, carboxy and fluoro groups at positions 2, 3, 4, and 6, respectively. It is an inhibitor of dihydroorotate dehydrogenase, an enzyme that is required for de novo pyrimidine biosynthesis. The compound exhibits antineoplastic and antiviral properties. It has the role of anticoronaviral agent . It has the role of antiviral agent . It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of immunosuppressive agent . It has the role of pyrimidine synthesis inhibitor . It has the role of EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor . It is a conjugate acid of brequinar(1-) .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as biphenyls , monocarboxylic acid , quinolinemonocarboxylic acid .


The molecule <smiles>OCC(CO)(CO)CO</smiles> <smiles>OCC(CO)(CO)CO</smiles> is A tetrol that is neopentane in which one of the methyl hydrogens of all four methyl groups are replaced by hydroxy groups. It is a chemical intermediate used in the production of explosives, plastics, paints, appliances, and cosmetics. It has the role of laxative . It has the role of flame retardant . It is also related to or classified as primary alcohol  . It is also related to or classified as tetrol .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC3=CC=CC=C3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC3=CC=CC=C3)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> <smiles>CN1C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-13748. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CON1C=C(C2=CC=CC=C21)CN</smiles> is an aminoalkylindole that is 3-(aminomethyl)indole in which the hydrogen at position 1 has been replaced by a methoxy group. It has a role as a plant metabolite.


The molecule <smiles>C\C=C\C=C\C([O-])=O</smiles> <smiles>C\C=C\C=C\C([O-])=O</smiles> is A sorbate obtained by deprotonation of the carboxy group of (E,E)-sorbic acid. It is also related to or classified as sorbate  .


The molecule <smiles>CCSCC1=CC=CO1</smiles> <smiles>CCSCC1=CC=CO1</smiles> is A member of the class of furans that is furan substituted by an (ethylsulfanyl)methyl group at position 2. It has the role of flavouring agent . It has the role of plant metabolite . It is also related to or classified as organic sulfide  . It is also related to or classified as furans .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)[O-])OO</smiles> is a HPETE anion obtained by deprotonation of the carboxy group of (8S)-HPETE. It is a HPETE anion and an 8-HPETE(1-). It is a conjugate base of an 8(S)-HPETE. It is an enantiomer of an 8(R)-HPETE(1-).


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCC2=CC=C(C=C2)C=3C=CC=CC3)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCC2=CC=C(C=C2)C=3C=CC=CC3)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-([1,1'-biphenyl]-4-yl)hexanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>[H][C@]1(CCN(C)[C@H]1CO)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=CC=C1Cl</smiles> <smiles>[H][C@]1(CCN(C)[C@H]1CO)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=CC=C1Cl</smiles> is A synthetic dihydroxyflavone that is 5,7-dihydroxyflavone which is substituted by a (2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl group at position 8 and by a chlorine at the 2' position. A cyclin-dependent kinase inhibitor that exhibits anti-cancer properties. It has the role of antineoplastic agent . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as primary alcohol  . It is also related to or classified as dihydroxyflavone , N-alkylpyrrolidine , monochlorobenzenes .


The molecule <smiles>Cl[Al](Cl)Cl</smiles> <smiles>Cl[Al](Cl)Cl</smiles> is aluminium trichloride. It has the role of Lewis acid . It is also related to or classified as aluminium coordination entity .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CC3=CC=C(C=C3)F)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CC3=CC=C(C=C3)F)C)OC)C</smiles> is N-[(5R,6S,9S)-8-[(4-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(C)[C@H](/C(=C\\C1=CC=C(C=C1)Cl)/N2C=NC=N2)O</smiles> is a (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol that has R configuration at the chiral centre. It is the enantiomer of the fungicide and plant growth retardant uniconazole-P; the fungicide and plant growth retardant uniconazole is the racemic mixture comprising equimolar amounts of (R)-uniconazole and uniconazole-P. It is an enantiomer of a uniconazole P.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)([O-])[O-]</smiles> is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of thymidine 3'-monophosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a thymidine 3'-monophosphate.


The molecule <smiles>OC[C@H]1OC(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosyl glycoside consisting of a D-glucopyranose residue and a D-galactopyranose residue joined by a (1<->1) glycosidic bond. It is also related to or classified as glycosyl glycoside .


The molecule <smiles>C/1(\C[C@H]2O[C@@H](C1)C[C@]3(C([C@H](C[C@@H](C[C@H](CC(O[C@@H]([C@@H](C)O)C[C@@]4(C\C(\[C@@H]([C@](C(C=C2)(C)C)(O4)O)OC(/C=C/C=C/CCC)=O)=C/C(OC)=O)[H])=O)O)O3)O)(C)C)O)=C\C(OC)=O</smiles> <smiles>C/1(\C[C@H]2O[C@@H](C1)C[C@]3(C([C@H](C[C@@H](C[C@H](CC(O[C@@H]([C@@H](C)O)C[C@@]4(C\C(\[C@@H]([C@](C(C=C2)(C)C)(O4)O)OC(/C=C/C=C/CCC)=O)=C/C(OC)=O)[H])=O)O)O3)O)(C)C)O)=C\C(OC)=O</smiles> is A member of the class of bryostatins that is bryostatin 1 in which the acetoxy group has been replaced by a hydroxy group. It has the role of antineoplastic agent . It has the role of protein kinase C agonist . It has the role of marine metabolite . It is also related to or classified as methyl ester  .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as enoate ester  . It is also related to or classified as bryostatins , organic heterotetracyclic compound , cyclic hemiketal .


The molecule <smiles>CC(C)=C1CCC(C)[C@@]2([H])CC[C@]3([C@H](O)CC[C@H]([C@]3([H])[C@]21[H])C)C</smiles> <smiles>CC(C)=C1CCC(C)[C@@]2([H])CC[C@]3([C@H](O)CC[C@H]([C@]3([H])[C@]21[H])C)C</smiles> is A diterpene that is produced by a diterpene synthase from Catenulispora acidiphila. It has the role of bacterial metabolite . It is also related to or classified as diterpene  . It is also related to or classified as organic tricyclic compound .


The molecule <smiles>CCOC(=O)N1CCC(CC1)C2=CC(=O)N3C(=N2)C(=C(N3)C)C4=CC=C(C=C4)F</smiles> <smiles>CCOC(=O)N1CCC(CC1)C2=CC(=O)N3C(=N2)C(=C(N3)C)C4=CC=C(C=C4)F</smiles> is 4-[3-(4-fluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-1-piperidinecarboxylic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>COC(=O)C[C@@H]1C[C@H](NC1=O)COC2=CC=C(C=C2)C3=CC=C(C=C3)/C(=N/C(=O)OC)/N</smiles> is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the 3-pro-S-hydrogen is substituted by a 2-methoxy-2-oxoethyl group, while the 5-pro-S-hydrogen is substituted by a ({4'-[N-(methoxycarbonyl)carbamimidoyl]biphenyl-4-yl}oxy)methyl group. It is an orally active prodrug of fradafiban, a figrinogen receptor antagonist. It has a role as a prodrug and a platelet glycoprotein-IIb/IIIa receptor antagonist. It is a member of pyrrolidin-2-ones and a methyl ester. It derives from a fradafiban.


The molecule <smiles>C1=C(C(=C(C(=C1)C(=O)C2=C(N(N=C2)C(C)(C)C)O)C)C3=CC=C(C=C3)OC)S(=O)(=O)C</smiles> <smiles>C1=C(C(=C(C(=C1)C(=O)C2=C(N(N=C2)C(C)(C)C)O)C)C3=CC=C(C=C3)OC)S(=O)(=O)C</smiles> is DAS869. It has the role of herbicide . It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor . It is also related to or classified as benzoylpyrazole  .


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CC[NH3+])O)O)O[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C[NH3+])O)O)[NH3+])[NH3+]</smiles> is an organic cation obtained by protonation of the four free amino groups of butirosin B; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It derives from a neamine(4+). It is a conjugate acid of a butirosin B.


The molecule <smiles>[H]C([H])(Br)Br</smiles> <smiles>[H]C([H])(Br)Br</smiles> is A member of the class of  bromomethanes that is methane substituted by two bromo groups. It is produced by marine algae. It has the role of marine metabolite . It has the role of algal metabolite . It is also related to or classified as bromohydrocarbon , bromomethanes .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCC2=CC=C(C=C2)C(F)(F)F)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCC2=CC=C(C=C2)C(F)(F)F)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-(4-trifluoromethyl)hexanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)CC4CC4</smiles> <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)CC4CC4</smiles> is [(8R,9R,10R)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=C(C([O-])=O)C2=C(C=CC(F)=C2)N=C1C1=CC=C(C=C1)C1=CC=CC=C1F</smiles> <smiles>CC1=C(C([O-])=O)C2=C(C=CC(F)=C2)N=C1C1=CC=C(C=C1)C1=CC=CC=C1F</smiles> is A quinolinemonocarboxylate that is the conjugate base of brequinar arising from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as quinolinemonocarboxylate .


The molecule <smiles>[H][C@]12CN(CC3CC3)C[C@]([H])(CN(CC3CC3)C1)C21CCCC1</smiles> <smiles>[H][C@]12CN(CC3CC3)C[C@]([H])(CN(CC3CC3)C1)C21CCCC1</smiles> is A member of the class of diazabicyclononanes that is (1s,5s)-3,7-diazaspiro[bicyclo[3.3.1]nonane-9,1'-cyclopentane] in which the hydrogens at positions 3 and 7 are replaced by cyclopropylmethyl groups. It is a potassium channel blocker and an antiarrhythmic agent currently currently in development for the treatment of atrial fibrillation. It has the role of anti-arrhythmia drug . It has the role of potassium channel blocker . It is also related to or classified as diazabicyclononane , cyclopentanes , azaspiro compound , cyclopropanes .


The molecule <smiles>C1[C@](OC(C[C@@H](C(C([C@@H]([C@H]([C@H](CCC[C@@]2([C@]1(O2)[H])C)C)O)C)=O)(C)C)O)=O)(/C(=C/C=3N=C(SC3)C)/C)[H]</smiles> <smiles>C1[C@](OC(C[C@@H](C(C([C@@H]([C@H]([C@H](CCC[C@@]2([C@]1(O2)[H])C)C)O)C)=O)(C)C)O)=O)(/C(=C/C=3N=C(SC3)C)/C)[H]</smiles> is an epithilone that is epithilone D in which the double bond in the macrocyclic ring has been oxidised to the corresponding epoxide (the S,S stereoisomer). It has the role of antineoplastic agent . It has the role of microtubule-stabilising agent . It has the role of apoptosis inducer . It is also related to or classified as epoxide  . It is also related to or classified as epothilone .


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS/C(=N\O)/CC1=CC=CC=C1)C(=O)NCC(=O)O)C(=O)O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CS/C(=N\O)/CC1=CC=CC=C1)C(=O)NCC(=O)O)C(=O)O</smiles> is A glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by an N-hydroxy-2-phenylethanimidoyl group. It is a conjugate acid of (Z)-1-(glutathione-S-yl)-2-phenylacetohydroximate(1-) . It is also related to or classified as N-hydroxyimidothioate  . It is also related to or classified as glutathione conjugate .


The molecule <smiles>C(C[C@@H](C(=O)O)N)[C@@H](CN)O</smiles> is a 5-hydroxylysine consisting of L-lysine having an (S)-hydroxy group at the 5-position. It is an enantiomer of a threo-5-hydroxy-D-lysine.


The molecule <smiles>[O-]C(=O)C(=O)CS([O-])(=O)=O</smiles> <smiles>[O-]C(=O)C(=O)CS([O-])(=O)=O</smiles> is an organosulfonate oxoanion and 2-oxo monocarboxylic acid anion that is obtained from 3-sulfopyruvic acid by deprotonation of the carboxylic acid and sulfonic acid groups; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as alkanesulfonate oxoanion  . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C=CC=2C(O)=CC=CC2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C=CC=2C(O)=CC=CC2)CO</smiles> is beta-D-Glucosyl-2-hydroxycinnamate. Its functional parent is hydroxycinnamic acid . It is also related to or classified as glycoside  .


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC(=CC=C5)F</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC(=CC=C5)F</smiles> is (6R,7R,8R)-7-[4-(1-cyclopentenyl)phenyl]-4-[(3-fluorophenyl)-oxomethyl]-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>C[C@H]([C@@H](C(=O)O)N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C</smiles> is an O-glycosyl-L-threonine having N-acetyl-beta-D-glucosaminyl as the glycosyl component. It is a non-proteinogenic L-alpha-amino acid, a monosaccharide derivative and an O-glycosyl-L-threonine.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCC2=CC=C(C=C2)F)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCC2=CC=C(C=C2)F)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-(4-fluorophenyl)hexanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CN4CCOCC4</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CN4CCOCC4</smiles> is (6S,7R,8S)-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[Hg](N)Cl</smiles> <smiles>[Hg](N)Cl</smiles> is mercuric amidochloride. It is also related to or classified as transition element molecular entity , inorganic chloride .


The molecule <smiles>[Si](O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(CC2)[H])[H])(CC1)[H])C)(C)(C)C</smiles> <smiles>[Si](O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(CC2)[H])[H])(CC1)[H])C)(C)(C)C</smiles> is Silandrone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN4CCOCC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN4CCOCC4</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-5-[2-(4-morpholinyl)-1-oxoethyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H]([C@@H](CC4=CC(=C(C(=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)CO)CO</smiles> is a lignan that consists of (+)-lyoniresinol attached to two beta-D-glucopyranosyl units at positions 4 and 4' via glycosidic linkages. Isolated from Indigofera heterantha, it exhibits inhibitory activity against lipoxygenase. It has a role as a metabolite and a lipoxygenase inhibitor. It is a lignan, a beta-D-glucoside, a dimethoxybenzene, a primary alcohol and a member of tetralins. It derives from a (+)-lyoniresinol.


The molecule <smiles>CCCCCCS(O)(=O)=O</smiles> <smiles>CCCCCCS(O)(=O)=O</smiles> is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is hexyl. It has the role of chromatographic reagent . It is also related to or classified as alkanesulfonic acid .


The molecule <smiles>C1(=CC=C(C=C1)C(F)(F)F)CO</smiles> <smiles>C1(=CC=C(C=C1)C(F)(F)F)CO</smiles> is 4-(trifluoromethyl)benzyl alcohol. Its functional parent is benzyl alcohol . It is also related to or classified as aromatic primary alcohol  .


The molecule <smiles>COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]</smiles> <smiles>COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]</smiles> is the 3-oxoanion of syringetin. It is also related to or classified as flavonol oxoanion  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCC2=CC=C(C=C2)OC)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCC2=CC=C(C=C2)OC)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-(4-methoxyphenyl)hexanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>F[Al-](F)(F)F</smiles> <smiles>F[Al-](F)(F)F</smiles> is tetrafluoroaluminate(1-). It is also related to or classified as aluminium coordination entity , perfluorometallate anion .


The molecule <smiles>C1=CCCCCN(C([C@]2([C@](C(N[C@]3([C@]1(C3)[H])C(NS(C4CC4)(=O)=O)=O)=O)(C[C@](C2)(OC5=CC(=NC6=C5C=CC(=C6C)OC)C7=NC(=CS7)C(C)C)[H])[H])[H])=O)C</smiles> <smiles>C1=CCCCCN(C([C@]2([C@](C(N[C@]3([C@]1(C3)[H])C(NS(C4CC4)(=O)=O)=O)=O)(C[C@](C2)(OC5=CC(=NC6=C5C=CC(=C6C)OC)C7=NC(=CS7)C(C)C)[H])[H])[H])=O)C</smiles> is simeprevir. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@H](O)C2</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@H](O)C2</smiles> is A 5alpha-chloestane compound having a 3alpha-hydroxy substituent. It has the role of human metabolite .  It is also related to or classified as 5alpha-cholestane  . It is also related to or classified as 3alpha-sterol .


The molecule <smiles>CC1=NN2C(=C(SC2=N1)C(C3=CC=CO3)N4CCOCC4)O</smiles> <smiles>CC1=NN2C(=C(SC2=N1)C(C3=CC=CO3)N4CCOCC4)O</smiles> is 5-[2-furanyl(4-morpholinyl)methyl]-2-methyl-6-thiazolo[3,2-b][1,2,4]triazolol. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>COC1=C(C(=NC(=C1)/C=N/O)C2=CC=CC=N2)OC</smiles> is a pyridine alkaloid that is 2,2'-bipyridine substituted by methoxy groups at positions 3 and 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a marine metabolite and a bacterial metabolite. It is an aldoxime, an aromatic ether, a member of bipyridines and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.


The molecule <smiles>O=C1OC(CC=CC(=O)[C@@H](O)[C@H](CCCC=2C1=C(O)C=C(OC)C2)O)C</smiles> <smiles>O=C1OC(CC=CC(=O)[C@@H](O)[C@H](CCCC=2C1=C(O)C=C(OC)C2)O)C</smiles> is L-783277. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>O([C@H]1[C@H](OC)C[C@@H](CC1)C[C@H]([C@]2(OC(=O)[C@]3(N(CCCC3)C(=O)C(=O)[C@@]4(O[C@@](CC[C@H]4C)(C[C@H](OC)C(C)=CC=CC=C[C@H](C[C@H](C(=O)[C@H](OC)[C@H](O)C(=C[C@H](C(=O)C2)C)C)C)C)[H])O)[H])[H])C)CCOCC</smiles> <smiles>O([C@H]1[C@H](OC)C[C@@H](CC1)C[C@H]([C@]2(OC(=O)[C@]3(N(CCCC3)C(=O)C(=O)[C@@]4(O[C@@](CC[C@H]4C)(C[C@H](OC)C(C)=CC=CC=C[C@H](C[C@H](C(=O)[C@H](OC)[C@H](O)C(=C[C@H](C(=O)C2)C)C)C)C)[H])O)[H])[H])C)CCOCC</smiles> is Umirolimus. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O</smiles> is a galloyl-beta-D-glucose compound having the galloyl groups in the 1-, 2- and 6-positions. It is a gallate ester and a galloyl beta-D-glucose. It derives from a gallic acid and a beta-D-glucose.


The molecule <smiles>O(C[C@H](COP([O-])(=O)OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)OC(CCCCCCC/C=C\CCCCCCCC)=O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>O(C[C@H](COP([O-])(=O)OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)OC(CCCCCCC/C=C\CCCCCCCC)=O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is an acylglycerophosphoacylglycerol(1-) that is the conjugate base of 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is also related to or classified as acylglycerophosphoacylglycerol(1-)  .


The molecule <smiles>[C@H]([C@@H](COC(CCCCCCC)=O)O)(OC)[C@]1([C@H](NC(C)=O)[C@@H](NC(=N)N)C=C(C(O)=O)O1)[H]</smiles> <smiles>[C@H]([C@@H](COC(CCCCCCC)=O)O)(OC)[C@]1([C@H](NC(C)=O)[C@@H](NC(=N)N)C=C(C(O)=O)O1)[H]</smiles> is laninamivir octanoate hydrate. It is also related to or classified as fatty acid ester  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3</smiles> is 2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(=CC=CC=C1O)C2=CC=CC=C2S(O)=O</smiles> <smiles>C1(=CC=CC=C1O)C2=CC=CC=C2S(O)=O</smiles> is an organosulfinic acid that is benzenesulfinic acid in which the hydrogen at position 2 has been replaced by a 2-hydroxyphenyl group. It is a conjugate acid of 2'-hydroxybiphenyl-2-sulfinate . It is also related to or classified as hydroxybiphenyls  . It is also related to or classified as organosulfinic acid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 22 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O</smiles> is the anion resulting from the addition of a proton to the amino group and the removal of the two acidic protons from the phosphate group of sphinganine 1-phosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as sphingoid 1-phosphate(1-)  .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C)C3)C5=CC(O)=C(O)C=C5)CO)[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C)C3)C5=CC(O)=C(O)C=C5)CO)[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> is Quercetin-3-neohesperidoside-7-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(=O)O)CO)O</smiles> is a nucleoside analogue that is 2'-deoxyuridine in which the hydrogen at position 5 on the uracil ring is replaced by a carboxy group. It has a role as a Mycoplasma genitalium metabolite and a drug metabolite. It is a nucleoside analogue, a pyrimidine 2'-deoxyribonucleoside and an aromatic carboxylic acid. It derives from a uracil.


The molecule <smiles>CC(=O)OC(COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)C(C)(C)O</smiles> <smiles>CC(=O)OC(COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)C(C)(C)O</smiles> is acetic acid [1-[(4,8-dimethoxy-7-furo[2,3-b]quinolinyl)oxy]-3-hydroxy-3-methylbutan-2-yl] ester. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>C(NCC([O-])=O)(=O)C1=C([131I])C=CC=C1.[Na+]</smiles> <smiles>C(NCC([O-])=O)(=O)C1=C([131I])C=CC=C1.[Na+]</smiles> is sodium 2-((131)I)iodohippurate. It has the role of radiopharmaceutical . Its functional parent is N-benzoylglycine .  It is also related to or classified as sodium 2-iodohippurate  . It is also related to or classified as isotopically modified compound , organic sodium salt .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H](N[C@@H]3C#N)CO</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H](N[C@@H]3C#N)CO</smiles> is (2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=CC(=CC(=C1C(=O)OC(C)CC2=C(C(=CC(=C2)O)O)C(=O)OC(C)CC3=C(C(=CC(=C3)O)O)C(=O)OC(C)CC4=C(C(=CC(=C4)O)O)C(=O)O)O)O</smiles> is a polyphenol which is the benzoate ester obtained by formal condensation of the hydroxy ester derivative produced by the successive intermolecular condensation of 3 molecules of 2,4-dihydroxy-6-(2-hydroxypropyl)benzoic acid with the carboxy OH of o-orsellinic acid. It is isolated from the Fungus strain no.17415 and exhibits activity against the infectivity of influenza A virus. It has a role as a metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a polyphenol and a benzoate ester. It derives from an o-orsellinic acid.


The molecule <smiles>Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C</smiles> <smiles>Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C</smiles> is 1,5-dihydroriboflavin.  It is also related to or classified as 1,5-dihydroflavin  . It is also related to or classified as dihydroriboflavins .


The molecule <smiles>COc1ccccc1O</smiles> <smiles>COc1ccccc1O</smiles> is A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position. It has the role of disinfectant . It has the role of plant metabolite . It has the role of expectorant . It has the role of EC 1.1.1.25 (shikimate dehydrogenase) inhibitor . Its functional parent is catechol . It is also related to or classified as guaiacols  .


The molecule <smiles>CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)N)S(=O)(=O)O</smiles> is a member of the class of benzothiazoles that is 2,6'-bi-1,3-benzothiazole substituted at positions 2' 6 and 7 by 4-aminophenyl, methyl and sulfo groups respectively. The monosodium salt is the biological dye 'primuline'. It has a role as a fluorochrome and a histological dye. It is a member of benzothiazoles, a ring assembly, a substituted aniline and an arenesulfonic acid. It is a conjugate acid of a 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC=2C=CC=CC2)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC=2C=CC=CC2)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 25-phenylpentacosanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>CN(C)C(=O)C[C@H]1C=C[C@H]([C@H](O1)CO)NC(=O)C2=CC=C(C=C2)F</smiles> <smiles>CN(C)C(=O)C[C@H]1C=C[C@H]([C@H](O1)CO)NC(=O)C2=CC=C(C=C2)F</smiles> is N-[(2S,3R,6S)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 2-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 2. It is a beta-D-glucosiduronic acid, a 17-oxo steroid, a steroid glucosiduronic acid and a 3-hydroxy steroid. It derives from a 2-hydroxyestrone. It is a conjugate acid of a 2-hydroxyestrone 2-O-(beta-D-glucuronide)(1-).


The molecule <smiles>OC(=O)CC1(C[C@@H]([C@H](C1)C)C)CN</smiles> <smiles>OC(=O)CC1(C[C@@H]([C@H](C1)C)C)CN</smiles> is Atagabalin. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(NCC([O-])=O)(=O)C1=C(C=CC=C1)I.[Na+]</smiles> <smiles>C(NCC([O-])=O)(=O)C1=C(C=CC=C1)I.[Na+]</smiles> is an organic sodium salt resulting from the formal reaction of equimolar amounts of 2-iodohippuric acid and sodium. It has been used as a contrast agent in urography. Isotopologues labelled with radioactive iodine were formerly used for determination of effective renal plasma flow. It has also been used labelled with radioactive iodine (iodine-125 or iodine-131) in tests of renal function and in renal imaging. It has the role of radioopaque medium . It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 3-fluoro-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C</smiles> is an epithilone that is epithilone D in which the double bond in the macrocyclic ring has been oxidised to the corresponding epoxide (the S,S stereoisomer). It has a role as an apoptosis inducer, an antineoplastic agent and a microtubule-stabilising agent. It is an epothilone and an epoxide.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=O)C=3C(OC2C4=CC(O)=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=CC3O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=O)C=3C(OC2C4=CC(O)=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=CC3O)C</smiles> is Quercetin 7-glucuronide 3-rhamnoside. It is also related to or classified as glucosiduronic acid , flavonoids .


The molecule <smiles>CC(C)(C)C1=C(\C=C2/NC(=O)\C(NC2=O)=C\C2=CC=CC=C2)N=CN1</smiles> <smiles>CC(C)(C)C1=C(\C=C2/NC(=O)\C(NC2=O)=C\C2=CC=CC=C2)N=CN1</smiles> is A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione substituted by benzylidene and (5-tert-butyl-1H-imidazol-4-yl)methylidene groups at positions 3 and 6, respectively. It is a vascular disrupting agent and a microtubule destabalising agent which was in clinical trials (now discontinued) for the treatment of non-small cell lung cancer. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of microtubule-destabilising agent . It has the role of apoptosis inducer .   It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as benzenes , imidazoles , olefinic compound .


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)Cl)Cl</smiles> <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)Cl)Cl</smiles> is (3R,9R,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)C1=C2C(=CN1)C1=C(NC3=CC=CC=C13)C1=C2C2=CC=CC=C2N1</smiles> <smiles>COC(=O)C1=C2C(=CN1)C1=C(NC3=CC=CC=C13)C1=C2C2=CC=CC=C2N1</smiles> is an organic heterohexacyclic compound that is 12,13-dihydro-6H-indolo[2,3-a]pyrrolo[3,4-c]carbazole in which the hydrogen at position 5 is substituted by a methoxycarbonyl group. It is synthesized by a gene cluster found in environmental DNA and exhibits cytotoxic activity against human HCT116 cancer cells and Staphylococcus aureus. It has the role of toxin . It has the role of antibacterial agent . It has the role of antineoplastic agent . It is also related to or classified as methyl ester  . It is also related to or classified as indolocarbazole alkaloid , secondary amino compound , organic heterohexacyclic compound .


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O</smiles> is a tetrahydroxyflavone in which the four hydroxy groups are located at positions 3, 5, 7 and 4'. Acting as an antioxidant by reducing oxidative stress, it is currently under consideration as a possible cancer treatment. It has a role as an antibacterial agent, a plant metabolite, a human xenobiotic metabolite, a human urinary metabolite and a human blood serum metabolite. It is a member of flavonols, a 7-hydroxyflavonol and a tetrahydroxyflavone. It is a conjugate acid of a kaempferol oxoanion.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCC=2C=CC=CC2)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCC=2C=CC=CC2)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 21-phenylhenicosanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>CCN(C[C@@H]1[C@H]([C@@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C</smiles> <smiles>CCN(C[C@@H]1[C@H]([C@@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C</smiles> is N-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4R,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(NCC([O-])=O)(=O)C1=C([125I])C=CC=C1.[Na+]</smiles> <smiles>C(NCC([O-])=O)(=O)C1=C([125I])C=CC=C1.[Na+]</smiles> is sodium 2-((125)I)iodohippurate. It has the role of radiopharmaceutical . Its functional parent is N-benzoylglycine .  It is also related to or classified as sodium 2-iodohippurate  . It is also related to or classified as isotopically modified compound , organic sodium salt .


The molecule <smiles>C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl</smiles> <smiles>C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl</smiles> is 2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[H+].OC(CC(=O)C([O-])=O)C([O-])=O</smiles> <smiles>[H+].OC(CC(=O)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of 4-hydroxy-2-oxoglutaric acid resulting from partial deprotonation. Its functional parent is glutarate(1-) . It is a conjugate acid of 4-hydroxy-2-oxoglutarate(2-) . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>S(C1=CC2=C([C@@]3([C@](N(C(=O)CC3)C)(CC2)[H])C)C=C1)C=4SC=5C(N4)=C(CC)C=CC5</smiles> <smiles>S(C1=CC2=C([C@@]3([C@](N(C(=O)CC3)C)(CC2)[H])C)C=C1)C=4SC=5C(N4)=C(CC)C=CC5</smiles> is Izonsteride. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-nitrosoglutathione; major species at pH 7.3. It is a conjugate acid of S-nitrosoglutathione(2-) . It is also related to or classified as peptide anion .


The molecule <smiles>C[N+]1=CC=CC=C1/C=N/O.CS(=O)(=O)[O-]</smiles> is a pyridinium salt and a methanesulfonate salt. It has a role as a cholinesterase reactivator and a cholinergic drug. It contains a pralidoxime.


The molecule <smiles>CCC1=C(C=O)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31</smiles> <smiles>CCC1=C(C=O)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31</smiles> is chlorophyll b. It has the role of cofactor . Its functional parent is chlorophyllide b . It is a conjugate acid of chlorophyll b(1-) . It is also related to or classified as chlorophyll  .


The molecule <smiles>CC(C)(CC([O-])=O)C([O-])=O</smiles> <smiles>CC(C)(CC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 2,2-dimethylsuccinic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CCS(=O)(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CCCCC4</smiles> <smiles>CCS(=O)(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CCCCC4</smiles> is (6R,7S,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-4-ethylsulfonyl-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>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCC=2C=CC=CC2)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCC=2C=CC=CC2)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 15-phenylpentadecanoyl group attached to the nitrogen. It is also related to or classified as glycophytoceramide .


The molecule <smiles>CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> <smiles>CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-40314. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1C(=O)N(C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> <smiles>C[C@H]1C(=O)N(C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-13277. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C(=N\\OC)/C(=N\\OC)/C(=N/OCC1=CC=CC=C1/C(=N\\OC)/C(=O)NC)/C</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-(methoxyimino){2-[(3E,5E,6E)-5-(methoxyimino)-4,6-dimethyl-2,8-dioxa-3,7-diazanona-3,6-dien-1-yl]phenyl}acetic acid with the amino group of methylamine. A rice fungicide that is highly effective against Magnaporthe oryzae, Pyricularia oryzae, Thanatephorus cucumeris and Rhizoctonia solani. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, a monocarboxylic acid amide, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent.


The molecule <smiles>C\C=C/C=C\C(O)=O</smiles> <smiles>C\C=C/C=C\C(O)=O</smiles> is one of four possible geometric isomers of sorbic acid, having cis-double bonds at positions 2 and 4. It is also related to or classified as sorbic acid  .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O</smiles> is GDP-beta-S. Its functional parent is GDP . It is also related to or classified as nucleoside diphosphate analogue .


The molecule <smiles>CCCCC/C=C\\CC(/C=C/C=C\\CCCCCCC(=O)[O-])OO</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 12-HPE(8,10,14)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroperoxyicosatrienoate. It is a conjugate base of a 12-HPE(8,10,14)TrE.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCC=2C=CC=CC2)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCC=2C=CC=CC2)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-phenylundecanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>Cl[Pt--](Cl)(Cl)Cl</smiles> <smiles>Cl[Pt--](Cl)(Cl)Cl</smiles> is tetrachloroplatinate(2-). It is also related to or classified as platinum coordination entity , perchlorometallate anion .


The molecule <smiles>[Sb](S[Sb](=S)=S)(=S)=S</smiles> <smiles>[Sb](S[Sb](=S)=S)(=S)=S</smiles> is antimony pentasulfide. It is also related to or classified as sulfide , p-block molecular entity .


The molecule <smiles>CC(=O)OC1=CC=C(C=C1)NC(=O)CC2=CC=CC=C2</smiles> <smiles>CC(=O)OC1=CC=C(C=C1)NC(=O)CC2=CC=CC=C2</smiles> is acetic acid [4-[(1-oxo-2-phenylethyl)amino]phenyl] ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine O-30:0 in which the alkyl and acyl groups at position 1 and 2 are tetradecyl and hexadecanoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-30:0. It derives from a hexadecanoic acid.


The molecule <smiles>C1=CC=C2C(=C1)C(=O)OC2=O</smiles> is the cyclic dicarboxylic anhydride that is the anhydride of phthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a member of 2-benzofurans.


The molecule <smiles>C(C[NH+](CC1=CC=C(C=C1)OC)C)(C)(CO)CO</smiles> <smiles>C(C[NH+](CC1=CC=C(C=C1)OC)C)(C)(CO)CO</smiles> is an ammonium ion resulting from the protonation of the amino group of 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol. It is a conjugate acid of 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> is N-[(5R,6S,9R)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)(CCC4)C)[H])(CC2)[H])[H])(CC1)C)[H]</smiles> <smiles>O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)(CCC4)C)[H])(CC2)[H])[H])(CC1)C)[H]</smiles> is 5alpha-Androstan-3beta-ol. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C(F)(F)(F)C1=C2C(CN(C(C[C@@H](CN3CC(F)(F)CCC3=O)N)=O)CC2)=NC(C(F)(F)F)=N1</smiles> <smiles>C(F)(F)(F)C1=C2C(CN(C(C[C@@H](CN3CC(F)(F)CCC3=O)N)=O)CC2)=NC(C(F)(F)F)=N1</smiles> is gemigliptin. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=N3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC=CC=C4OC</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=N3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC=CC=C4OC</smiles> is (5S,6R,9R)-5-methoxy-N-(2-methoxyphenyl)-3,6,9-trimethyl-2-oxo-14-[[oxo(2-pyridinyl)methyl]amino]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is 4-fluoro-N-[(4R,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CSCCCCCCC#[N+][O-]</smiles> is a nitrile oxide that is hexane in which two of the terminal methyl hydrogens at positions 1 and 6 have been replaced by oxidonitrile and methylsulfanyl groups. It has a role as an Arabidopsis thaliana metabolite. It is a methyl sulfide and a nitrile oxide. It derives from a hydride of a hexane.


The molecule <smiles>[H][Al+]([H])[H]</smiles> <smiles>[H][Al+]([H])[H]</smiles> is trihydridoaluminium(.1+). It is also related to or classified as aluminium hydride , inorganic radical cation .


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 1,3-biphosphate; major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion .