The molecule <smiles>ClC1=CC=C(C(=O)NS(=O)(=O)C2=CC=C(Br)S2)C(Cl)=C1</smiles> <smiles>ClC1=CC=C(C(=O)NS(=O)(=O)C2=CC=C(Br)S2)C(Cl)=C1</smiles> is A thiophene substituted by a 2,4-dichlorobenzamide-N-sulfonyl and bromo groups at positions 2 and 4, respectively. It induces tumour cell apoptosis via ROS induction and mitochondrial membrane potential loss and currently in clinical development for the treatment of cancer. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of apoptosis inducer . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as organobromine compound  . It is also related to or classified as N-sulfonylcarboxamide  . It is also related to or classified as thiophenes .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CNC</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-]C(=O)CCCC(=O)C([O-])=O</smiles> <smiles>[O-]C(=O)CCCC(=O)C([O-])=O</smiles> is dianion of 2-oxoadipic acid arising from deprotonation of both carboxylic acid groups. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as oxo dicarboxylic acid dianion .


The molecule <smiles>CC(C)C[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NC1=CC2=C(C=C1)C(C)=CC(=O)O2</smiles> <smiles>CC(C)C[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NC1=CC2=C(C=C1)C(C)=CC(=O)O2</smiles> is A tripeptide that is L-leu-L-leu-L-Glu with a Cbz group at the N-terminal and a 7-amino-4-methylcoumarin group at the C-terminal. It is a fluorogenic substrate for measuring the peptidylglutamyl peptide-hydrolyzing activity of the 20S proteasome. It has the role of fluorochrome . Its functional parent is Leu-Leu-Glu .  It is also related to or classified as tripeptide  . It is also related to or classified as coumarins .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CO\C=C(\C(=O)OC)C1=C(OC2=NC=CC(=C2)C(F)(F)F)C=CC=C1</smiles> <smiles>CO\C=C(\C(=O)OC)C1=C(OC2=NC=CC(=C2)C(F)(F)F)C=CC=C1</smiles> is A member of the class of pyridines that is pyridine substituted by 2-[(1E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenoxy and trifluoromethyl groups at positions 2 and 4, respectively. It is an insecticide developed by Syngenta Crop Protection AG. It has the role of quinone outside inhibitor . It has the role of insecticide . It is also related to or classified as methyl ester  .   It is also related to or classified as organofluorine compound  . It is also related to or classified as enol ether  . It is also related to or classified as enoate ester  . It is also related to or classified as pyridines , aromatic ether .


The molecule <smiles>[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(O)=O)N2C</smiles> <smiles>[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(O)=O)N2C</smiles> is A  benzoate ester metabolite of cocaine formed by hydrolysis of the methyl ester group, catalysed by carboxylesterases. It has the role of epitope . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It has the role of marine xenobiotic metabolite . Its functional parent is ecgonine . It is also related to or classified as benzoate ester , tropane alkaloid .


The molecule <smiles>C/C=C\\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=CC=CC=C45)C=O</smiles> is an indole alkaloid that is sarpagan in which the methyl group attached to position 16 has been oxidised to the corresponding aldehyde. It has a role as a plant metabolite. It is an aldehyde, an organic heteropentacyclic compound and an indole alkaloid. It derives from a hydride of a sarpagan.


The molecule <smiles>S(CC1=C(N2[C@](SC1)([C@@](C2=O)(NC(CN3C=C(C(C(=C3)Cl)=O)Cl)=O)[H])[H])C(=O)O)C=4SC(=NN4)C</smiles> <smiles>S(CC1=C(N2[C@](SC1)([C@@](C2=O)(NC(CN3C=C(C(C(=C3)Cl)=O)Cl)=O)[H])[H])C(=O)O)C=4SC(=NN4)C</smiles> is A first-generation cephalosporin antibiotic having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and [(3,5-dichloro-4-oxopyridin-1(4H)-yl)acetamido side-groups located at positions 3 and 7 respectively. It has the role of antibacterial drug .  It is also related to or classified as cephalosporin  . It is also related to or classified as carboxylic acid  . It is also related to or classified as 4-pyridones , thiadiazoles , semisynthetic derivative .


The molecule <smiles>CC1=NC2=C(C=CC=C2NC(=O)C3=CC=C(C=C3)OC(C)C)C=C1</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of 4-isopropoxybenzoic acid with the primary amino group of 2-methylquinolin-8-amine. An allosteric activator of sarco/endoplasmic reticulum Ca(2+)-ATPase (SERCA). It has a role as a SERCA activator. It is a member of quinolines, a secondary carboxamide and an aromatic ether.


The molecule <smiles>O(C[C@H]1O[C@@H]([C@H]([C@H]([C@@H]1O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC[C@H]3O[C@@H]([C@H]([C@H]([C@@H]3O)O)O)OC[C@H]4O[C@@H]([C@H]([C@H]([C@@H]4O)O)O)O)[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO[C@H]9O[C@@H]([C@H]([C@@H]9O)O[C@H]%10O[C@@H]([C@H]([C@@H]%10O)O)CO[C@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO)CO[C@H]%12O[C@@H]([C@H]([C@@H]%12O)O)CO</smiles> <smiles>O(C[C@H]1O[C@@H]([C@H]([C@H]([C@@H]1O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC[C@H]3O[C@@H]([C@H]([C@H]([C@@H]3O)O)O)OC[C@H]4O[C@@H]([C@H]([C@H]([C@@H]4O)O)O)O)[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO[C@H]9O[C@@H]([C@H]([C@@H]9O)O[C@H]%10O[C@@H]([C@H]([C@@H]%10O)O)CO[C@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO)CO[C@H]%12O[C@@H]([C@H]([C@@H]%12O)O)CO</smiles> is an oligosaccharide that is a branched dodecasaccharide consisting of a block of six arabinofuranose residues linked to a block of six mannopyranose residues as shown in the structure. The alpha-D-mannose residue at the reducing end can be linked glycosidically to (for example) a 6-azidohexyl or 6-[(3,4-dioxocyclobut-1-en-1-yl)amino]hexyl group. It is also related to or classified as oligosaccharide  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C</smiles> is 4-(dimethylamino)-N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C(CC=2C1=[N+](C=3C(C2OC)=CC=CC3)C)C(O)(C)C</smiles> <smiles>O1C(CC=2C1=[N+](C=3C(C2OC)=CC=CC3)C)C(O)(C)C</smiles> is Platydesminium. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C([O-])C=C([O-])C3)C4=CC(O)=C(O)C=C4)CO[C@@]5(O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[H]</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C([O-])C=C([O-])C3)C4=CC(O)=C(O)C=C4)CO[C@@]5(O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[H]</smiles> is major microspecies at pH 7.3. It is also related to or classified as quercetin O-glycoside .


The molecule <smiles>CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC</smiles> <smiles>CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC</smiles> is A member of the class of  benzamides resulting from the formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with the primary amino group of N,N-diethylethane-1,2-diamine. It has the role of xenobiotic . It has the role of dopaminergic antagonist . It has the role of antiemetic . It has the role of gastrointestinal drug . It has the role of environmental contaminant . It is also related to or classified as benzamides , substituted aniline , tertiary amino compound , monochlorobenzenes .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an N-acetyl-D-glucosamine having beta-configuration at the anomeric centre. It has the role of epitope . It is also related to or classified as N-acetyl-D-glucosamine  .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O</smiles> is a pyrimidine nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of cytidine 5'-monophosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate(2-), a pyrimidine ribonucleoside monophosphate, a pyrimidine ribonucleotide and a ribonucleoside 5'-monophosphate. It is a conjugate base of a cytidine 5'-monophosphate.


The molecule <smiles>C(C(=O)Cl)(Cl)Cl</smiles> is the acyl chloride obtained by displacement of the hydroxy group of dichloroacetic acid by chloride. It has a role as a hapten. It derives from a dichloroacetic acid.


The molecule <smiles>CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C2=CC=CS2</smiles> <smiles>CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C2=CC=CS2</smiles> is 4,5-dimethyl-2-[[oxo(thiophen-2-yl)methyl]amino]-3-thiophenecarboxylic acid ethyl ester. It is also related to or classified as thiophenes , aromatic amide .


The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1C([C@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO</smiles> is Kaempferol 3-alpha-D-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC=1C(=C(CCCCCCC/C=C/C/C=C/CC=C)C=CC1)C(O)=O</smiles> <smiles>OC=1C(=C(CCCCCCC/C=C/C/C=C/CC=C)C=CC1)C(O)=O</smiles> is 2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


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,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C(=O)\C=C/C=C(/N)C([O-])=O</smiles> <smiles>[H]C(=O)\C=C/C=C(/N)C([O-])=O</smiles> is conjugate base of 2-aminomuconic 6-semialdehyde arsing from deprotonation of the carboxylic acid function. It has the role of human metabolite . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>CC(C)CCC[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O</smiles> is an oxysterol that is cholesterol substituted by a hydroxy group at position 20. It has a role as a human metabolite and a mouse metabolite. It is a 20-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid.


The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylglucose consisting of two D-glucopyranose units connected by a beta-(1->6)-linkage. It has the role of plant metabolite . It is also related to or classified as glycosylglucose .


The molecule <smiles>COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O</smiles> <smiles>COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O</smiles> is dianion of N'-phosphoguanidinoethyl methyl phosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C</smiles> <smiles>Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C</smiles> is A sulfonamide antibiotic in which 4-aminobenzenesulfonic acid and 4,5-dimethyl-1,3-oxazol-2-amine have combined to form the sulfonamide bond. It has the role of antimicrobial agent . It has the role of drug allergen . It is also related to or classified as oxazole  .  It is also related to or classified as sulfonamide  . It is also related to or classified as sulfonamide antibiotic .


The molecule <smiles>C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an L-fucopyranose having alpha-configuration at the anomeric centre. It has the role of epitope . It is also related to or classified as L-fucopyranose  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy group of ganglioside GM2 (18:0); major species at pH 7.3. It is an anionic ganglioside and a beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-). It is a conjugate base of a ganglioside GM2 (18:0).


The molecule <smiles>CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCN</smiles> <smiles>CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCN</smiles> is A hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrioxamine B. It has the role of siderophore . It is also related to or classified as hydroxamic acid anion .


The molecule <smiles>CC(=CCC1=CC(=C(C(=C1O)O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C</smiles> is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' and prenyl groups at positions 2' and 5'. Isolated from Erythrina sigmoidea, it exhibits anti-inflammatory and antioxidant activities. It has a role as a metabolite, an anti-inflammatory agent, a radical scavenger, an anti-obesity agent and an antibacterial agent. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.


The molecule <smiles>O(C[C@H]1O[C@@H]([C@H]([C@H]([C@@H]1O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC[C@H]3O[C@@H]([C@H]([C@H]([C@@H]3O)O)O)OC[C@H]4O[C@@H]([C@H]([C@H]([C@@H]4O)O)O)OCCCCCCN=[N+]=[N-])[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO[C@H]9O[C@@H]([C@H]([C@@H]9O)O[C@H]%10O[C@@H]([C@H]([C@@H]%10O)O)CO[C@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO)CO[C@H]%12O[C@@H]([C@H]([C@@H]%12O)O)CO</smiles> <smiles>O(C[C@H]1O[C@@H]([C@H]([C@H]([C@@H]1O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC[C@H]3O[C@@H]([C@H]([C@H]([C@@H]3O)O)O)OC[C@H]4O[C@@H]([C@H]([C@H]([C@@H]4O)O)O)OCCCCCCN=[N+]=[N-])[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO[C@H]9O[C@@H]([C@H]([C@@H]9O)O[C@H]%10O[C@@H]([C@H]([C@@H]%10O)O)CO[C@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO)CO[C@H]%12O[C@@H]([C@H]([C@@H]%12O)O)CO</smiles> is an oligosaccharide derivative that consists of the dodecasaccharide alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man linked at the reducing end glycosidically to a 6-azidohexyl group. It is also related to or classified as azide  . It is also related to or classified as glycoside  . It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>OC[C@H](O)[C@@H](O)C(O)=O</smiles> <smiles>OC[C@H](O)[C@@H](O)C(O)=O</smiles> is the L-enantiomer of threonic acid. It has the role of plant metabolite . It has the role of Daphnia magna metabolite . It has the role of algal metabolite . It is a conjugate acid of L-threonate . It is also related to or classified as threonic acid .


The molecule <smiles>CP(O)(=O)CCC(=O)C([O-])=O</smiles> <smiles>CP(O)(=O)CCC(=O)C([O-])=O</smiles> is the carboxylate anion of 4-(hydroxymethylphosphinyl)-2-oxobutyric acid. Its functional parent is butyrate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>FC1=C(C23C=4C(N(C(CN2CCO3)=O)CCO)=CC=C(C4)Cl)C=CC=C1</smiles> <smiles>FC1=C(C23C=4C(N(C(CN2CCO3)=O)CCO)=CC=C(C4)Cl)C=CC=C1</smiles> is Flutazolam. It is also related to or classified as hemiaminal ether  . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C</smiles> is a 3beta-sterol and a Delta(14) steroid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a hydride of a 5alpha-cholestane.


The molecule <smiles>CN(C)P(=O)(OC1=CC=C(C[C@H](N)C(O)=O)C=C1)N(C)C</smiles> <smiles>CN(C)P(=O)(OC1=CC=C(C[C@H](N)C(O)=O)C=C1)N(C)C</smiles> is an L-tyrosine derivative that is L-tyrosine in which the phenolic hydroxy group is substituted by a [bis(dimethylamino)phosphoryl]oxy group. It is also related to or classified as phosphoramide , L-tyrosine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(=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/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>OC1CCc2ccccc12</smiles> <smiles>OC1CCc2ccccc12</smiles> is indan-1-ol. It has the role of xenobiotic . It is also related to or classified as aromatic alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as indanes .


The molecule <smiles>CC(C)CCNC(=O)C(C1=CC=CO1)N(CC2=CC=CS2)C(=O)CN3C4=CC=CC=C4N=N3</smiles> <smiles>CC(C)CCNC(=O)C(C1=CC=CO1)N(CC2=CC=CS2)C(=O)CN3C4=CC=CC=C4N=N3</smiles> is 2-[[2-(1-benzotriazolyl)-1-oxoethyl]-(thiophen-2-ylmethyl)amino]-2-(2-furanyl)-N-(3-methylbutyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCC(O)=O</smiles> <smiles>CCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCC(O)=O</smiles> is A hydroxy fatty acid  that is octadecanoic acid carrying two hydroxy substituents at positions 9 and 10. Its functional parent is octadecanoic acid . It is a conjugate acid of (9S,10R)-dihydroxyoctadecanoate . It is also related to or classified as hydroxyoctadecanoic acid , dihydroxy monocarboxylic acid .


The molecule <smiles>C=1(C(=CC=C(C1)C(C(N[C@]2([C@@]3(N(C2=O)[C@](C(S3)(C)C)(C(O)=O)[H])[H])[H])=O)OC)Cl)Cl</smiles> <smiles>C=1(C(=CC=C(C1)C(C(N[C@]2([C@@]3(N(C2=O)[C@](C(S3)(C)C)(C(O)=O)[H])[H])[H])=O)OC)Cl)Cl</smiles> is A penicillin that is benzylpenicillin in which the phenylacetyl group has been replaced by a (3,4-dichlorophenyl)(methoxy)acetyl group. It is a mixture of epimers at the methoxy-bearing carbon. It has the role of antibacterial drug . It is also related to or classified as penicillin  . It is also related to or classified as dichlorobenzene  . It is also related to or classified as semisynthetic derivative .


The molecule <smiles>CC1=CN2C=CC=C2C=N1</smiles> <smiles>CC1=CN2C=CC=C2C=N1</smiles> is A pyrrolopyrazine that is pyrrolo[1,2-a]pyrazine in which the hydrogen at position 3 is replaced by a methyl group. It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as pyrrolopyrazine .


The molecule <smiles>C1Cc2ccccc2C(Cc2ccccc2)[NH2+]1</smiles> <smiles>C1Cc2ccccc2C(Cc2ccccc2)[NH2+]1</smiles> is the conjugate acid of 1-benzyl-1,2,3,4-tetrahydroisoquinoline arising from protonation of the amino group; major species at pH 7.3. It is a conjugate acid of (RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC(=O)CC(N)C(O)=O</smiles> <smiles>CC(=O)CC(N)C(O)=O</smiles> is A derivative of valeric acid having amino and oxo substituents at the 2- and 4-positions respectively. Its functional parent is valeric acid . It is also related to or classified as 4-oxo monocarboxylic acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>COc1cc2OCOc2cc1-c1coc2cc([O-])c(OC)cc2c1=O</smiles> <smiles>COc1cc2OCOc2cc1-c1coc2cc([O-])c(OC)cc2c1=O</smiles> is A flavonoid oxoanion that is the conjugate base of dalpatein, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>[O-]C1=C(C2=CC=CC=C2)C2=CC=CC=C2NC1=O</smiles> <smiles>[O-]C1=C(C2=CC=CC=C2)C2=CC=CC=C2NC1=O</smiles> is an organic anion that is the conjugate base of viridicatin resulting from the deprotonation of the 3-hydroxy group. Major microspecies at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2Br)Br)Br</smiles> is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 6, 2', and 4' positions have been replaced by bromines.


The molecule <smiles>CC(=CC[C@H](C(O)(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=C(/C=C/[C@@H](C(O)(C)C)CC=C(C)C)\\C)\\C)\\C)/C)/C)/C)C</smiles> is a C50 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a bacterial metabolite. It is a C50 carotenoid, a tertiary alcohol and a diol.


The molecule <smiles>C(=S)([S-])N(CCCC)CCCC.C(=S)([S-])N(CCCC)CCCC.[Zn+2].C(=S)([S-])N(CC)CC.C(=S)([S-])N(CC)CC.[Zn+2].C(=N)(NC=1C=CC=CC1)NC2=CC=CC=C2</smiles> <smiles>C(=S)([S-])N(CCCC)CCCC.C(=S)([S-])N(CCCC)CCCC.[Zn+2].C(=S)([S-])N(CC)CC.C(=S)([S-])N(CC)CC.[Zn+2].C(=N)(NC=1C=CC=CC1)NC2=CC=CC=C2</smiles> is A mixture of three allergens: diphenylguanidine, zinc dibutyldithiocarbamate and zinc diethyldithiocarbamate, chemicals used as fungicides and pesticides, and also in the manufacture of many rubber products. It is also related to or classified as mixture .


The molecule <smiles>CCCCCC([O-])=O</smiles> <smiles>CCCCCC([O-])=O</smiles> is A short-chain fatty acid anion that is the conjugate base of hexanoic acid (also known as caproic acid). It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as short-chain fatty acid anion  .  It is also related to or classified as fatty acid anion 6:0  . It is also related to or classified as straight-chain saturated fatty acid anion .


The molecule <smiles>CC1(CN=C(NC1)NN=C(/C=C/C2=CC=C(C=C2)C(F)(F)F)/C=C/C3=CC=C(C=C3)C(F)(F)F)C</smiles> is a member of the class of hydrazones that is used as an insecticide for control of ants and cockroaches. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an insecticide. It is a hydrazone, a member of pyrimidines, a member of (trifluoromethyl)benzenes, an olefinic compound and a member of guanidines.


The molecule <smiles>NC(=N)NCC1COC2(CCCCC2)O1</smiles> <smiles>NC(=N)NCC1COC2(CCCCC2)O1</smiles> is A spiroketal resulting from the formal condensation of the keto group of cyclohexanone with the hydroxy groups of 1-(2,3-dihydroxypropyl)guanidine. A postganglionic adrenergic blocking agent formerly used (generally as the sulfate salt) for the management of hypertension, it has been largely superseded by other drugs less likely to cause orthostatic hypotension (dizzy spells on standing up or stretching). It has the role of antihypertensive agent . It has the role of adrenergic antagonist . It is also related to or classified as guanidines , spiroketal .


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=CC=C3)C(O)=CC(O)=C2OC</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=CC=C3)C(O)=CC(O)=C2OC</smiles> is Gnaphaliin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C12=CC=CC3=C1C(C4C(C2(C)C)CCC(C4[N+]#[C-])(C)C=C)=CN3.C1=CC=CC2=C1C(C3C(C(C)=C)CCC(C3[N+]#[C-])(C)C=C)=CN2</smiles> <smiles>C12=CC=CC3=C1C(C4C(C2(C)C)CCC(C4[N+]#[C-])(C)C=C)=CN3.C1=CC=CC2=C1C(C3C(C(C)=C)CCC(C3[N+]#[C-])(C)C=C)=CN2</smiles> is any member of large group of hapalindole-type alkaloids that are bioactive metabolites of the Subsection V (formerly order Stigonematales)in the phylum Cyanobacteria which have either a tetracyclic structure based on 10-isocyano-6,6,9-trimethyl-9-vinyl-2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole, or a tricyclic structure resulting from the cleavage of the bond linking the indole ring to the dimethyl-substituted carbon. It has the role of bacterial metabolite . It is also related to or classified as hapalindole-type alkaloid .


The molecule <smiles>CCCCC(C)(C)[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O)O</smiles> is a prostanoid that is prostaglandin E2 in which both of the hydrogens at position 16 have been replaced by methyl groups. A synthetic analogue of prostaglandin E2, it is a potent inhibitor of pancreatic function and growth of experimental tumors. It also protects the gastric mucosa, prevents ulceration, and promotes the healing of peptic ulcers. It has a role as a radiation protective agent, an anti-ulcer drug and a gastrointestinal drug. It is a prostanoid, a monocarboxylic acid, a secondary allylic alcohol and a member of cyclopentanones.


The molecule <smiles>OC[C@H]1O[C@H](OC[C@@H](O)COP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@@H](O)COP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-alpha-D-galactosyl-sn-glycerol 3-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC(=CC=C1SCC(=O)C(=O)[O-])Br</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of (4-bromophenylsulfanyl)pyruvic acid, arising from deprotonation of the carboxy group. It derives from a pyruvate and a bromobenzene. It is a conjugate base of a (4-bromophenylsulfanyl)pyruvic acid.


The molecule <smiles>O1[C@H](C(=C)C)[C@H](O)C=C2[C@@H]1CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=CC=C(C6C5C4)CC=C(C)C)C)C</smiles> <smiles>O1[C@H](C(=C)C)[C@H](O)C=C2[C@@H]1CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=CC=C(C6C5C4)CC=C(C)C)C)C</smiles> is Penijanthine B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OC(=O)CC1C2=CC=CC=C2C2=C1C1=CC=CC=C1C=C2</smiles> <smiles>OC(=O)CC1C2=CC=CC=C2C2=C1C1=CC=CC=C1C=C2</smiles> is A carbotetracyclic compound that is 11H-benzo[a]fluorene substituted by a carboxymethyl group at position 11. It is also related to or classified as carbotetracyclic compound , monocarboxylic acid .


The molecule <smiles>C(CCCCCCCCCCCCC(=O)OC)CCCCCCC</smiles> <smiles>C(CCCCCCCCCCCCC(=O)OC)CCCCCCC</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of henicosanoic acid with methanol. It has the role of plant metabolite . Its functional parent is henicosanoic acid . It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=CC(=CC=C3)Cl)CC4=CC=CC=C4</smiles> <smiles>CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=CC(=CC=C3)Cl)CC4=CC=CC=C4</smiles> is 6-amino-4-(3-chlorophenyl)-3-methyl-1-(phenylmethyl)-4H-pyrano[2,3-c]pyrazole-5-carbonitrile.  It is also related to or classified as organochlorine compound  . It is also related to or classified as pyranopyrazole .


The molecule <smiles>C(=O)([C@@H](N)C=1C=CC=CC1)O</smiles> <smiles>C(=O)([C@@H](N)C=1C=CC=CC1)O</smiles> is the S stereoisomer of alpha-phenylglycine. It is also related to or classified as alpha-phenylglycine  .


The molecule <smiles>C1=CC(=CC=C1C[C@H](C(=O)O)N)[O]</smiles> is a tyrosinyl radical. It derives from a D-tyrosine. It is a conjugate base of a D-tyrosinyl radical cation. It is an enantiomer of a L-tyrosinyl radical.


The molecule <smiles>C1[C@@]([H])([C@](COP(O)(=O)O[C@]2(C[C@]([H])(N3C=NC(=N)N=C3O)O[C@@]2(CO)[H])[H])([H])O[C@@]1([H])N4C=NC5=C4NC(=N)N=C5O)O</smiles> <smiles>C1[C@@]([H])([C@](COP(O)(=O)O[C@]2(C[C@]([H])(N3C=NC(=N)N=C3O)O[C@@]2(CO)[H])[H])([H])O[C@@]1([H])N4C=NC5=C4NC(=N)N=C5O)O</smiles> is guadecitabine is a dinucleotide antimetabolite composed of a decitabine linked via phosphodiester bond to a deoxyguanosine, with potential antineoplastic activity. Following metabolic activation via cleavage of the phosphodiester bond and incorporation of the decitabine moiety into DNA, guadecitabine inhibits DNA methyltransferase, thereby causing non-specific, genome-wide hypomethylation, and induction of cell cycle arrest at S-phase. This agent is resistant to cytidine deaminase, which may result in gradual release of decitabine both extra- and intra-cellularly, leading to prolonged exposure to decitabine. It is also related to or classified as organic molecular entity .


The molecule <smiles>[C@]123[C@@]4([C@](C([C@@H](O)CC4)(C)C)(CC[C@]1([C@]5([C@@]([C@@]([C@@H](CCC=C(C)C)C)(CC5)[H])(CC2)C)C)[H])[H])C3</smiles> <smiles>[C@]123[C@@]4([C@](C([C@@H](O)CC4)(C)C)(CC[C@]1([C@]5([C@@]([C@@]([C@@H](CCC=C(C)C)C)(CC5)[H])(CC2)C)C)[H])[H])C3</smiles> is cycloartenol. It has the role of plant metabolite .   It is also related to or classified as 3beta-sterol  . It is also related to or classified as pentacyclic triterpenoid , phytosterols .


The molecule <smiles>C1=CC=C(C=C1)C(C(=O)[O-])S(=O)(=O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of alpha-sulfophenylacetic acid. It is a monocarboxylic acid anion and an organosulfonic acid. It is a conjugate base of an alpha-sulfophenylacetic acid.


The molecule <smiles>CC(C)=CC(=O)C[C@](C)(O)C1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C</smiles> <smiles>CC(C)=CC(=O)C[C@](C)(O)C1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C</smiles> is 5alpha-cholesta-24-en-3beta,20beta-diol-23-one. It has the role of antibacterial agent . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It has the role of animal metabolite . It has the role of marine metabolite .   It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as C27-steroid , 23-oxo steroid , 20-hydroxy steroid .


The molecule <smiles>OC(=O)C(CCCCCCC)C</smiles> <smiles>OC(=O)C(CCCCCCC)C</smiles> is 2-methyl nonaoic acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O</smiles> is a proanthocyanidin that is a doubly linked dimer composed of (-)-epicatechin and (-)-epigallocatechin as its flavanol units. Isolated from the wood of Xanthoceras sorbifolium, it exhibits inhibitory activity towards HIV-1 protease. It has a role as a metabolite and a HIV protease inhibitor. It derives from a (-)-epigallocatechin and a (-)-epicatechin.


The molecule <smiles>Cc1cc(O)ccc1N</smiles> <smiles>Cc1cc(O)ccc1N</smiles> is A substituted aniline in which the aniline ring carries 4-hydroxy and 6-methyl substituents; a urinary metabolite of lidocaine. It has the role of drug metabolite . It is also related to or classified as phenols  . It is also related to or classified as substituted aniline .


The molecule <smiles>C(CCCCC/C=C\C/C=C\CCCCC)CCCC(OC)=O</smiles> <smiles>C(CCCCC/C=C\C/C=C\CCCCC)CCCC(OC)=O</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of (11Z,14Z)-icosadienoic acid with methanol. It has the role of animal metabolite . Its functional parent is (11Z,14Z)-icosadienoic acid .  It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as polyunsaturated fatty ester .


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)OC</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)OC</smiles> is (3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-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>O1C2(C1C(=O)C=3C(C2=O)=C(O)C=CC3O)CC=C(C)C</smiles> <smiles>O1C2(C1C(=O)C=3C(C2=O)=C(O)C=CC3O)CC=C(C)C</smiles> is 2,3-Epoxysesamone.  It is also related to or classified as epoxide  . It is also related to or classified as phenols  . It is also related to or classified as organic heterotricyclic compound , cyclic ketone .


The molecule <smiles>NCCC[C@H](N)C([O-])=O</smiles> <smiles>NCCC[C@H](N)C([O-])=O</smiles> is an L-alpha-amino acid anion that is the conjugate base of L-ornithine. It has the role of human metabolite . It is also related to or classified as ornithinate  . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>OC[C@H](O)[C@H]1O[C@H](OC[C@H](O)[C@H]2O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@H](O)C[C@@](O)(O[C@@H]4[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H](O)[C@H]1O[C@H](OC[C@H](O)[C@H]2O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@H](O)C[C@@](O)(O[C@@H]4[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A linear tetrasaccharide comprising three L-glycero-alpha-D-manno-heptose residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-alpha-D-mannooctanoic acid, alpha-Kdo) residue in a (1->7), (1->3), (1->5) sequence. It is also related to or classified as tetrasaccharide  .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having thirteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.


The molecule <smiles>O=C(OC)CC[C@@H](C/C=C/C=C/CCCCCCC)C</smiles> <smiles>O=C(OC)CC[C@@H](C/C=C/C=C/CCCCCCC)C</smiles> is 4-Me-6E,8E-16:2 methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC(=O)Nc1ccccc1C(O)=O</smiles> <smiles>CC(=O)Nc1ccccc1C(O)=O</smiles> is an amidobenzoic acid consisting of anthranilic acid carrying an N-acetyl group. Its functional parent is anthranilic acid . It is a conjugate acid of N-acetylanthranilate . It is also related to or classified as amidobenzoic acid .


The molecule <smiles>N=1NC=C(N1)SCC2=C(N3[C@](SC2)([C@@](C3=O)(NC([C@H](N)C=4C=CC(=CC4)O)=O)[H])[H])C(=O)O</smiles> <smiles>N=1NC=C(N1)SCC2=C(N3[C@](SC2)([C@@](C3=O)(NC([C@H](N)C=4C=CC(=CC4)O)=O)[H])[H])C(=O)O</smiles> is A cephalosporin compound having (1H-1,2,3-triazol-4-ylsulfanyl)methyl and [(2R)-2-amino-2-(4-hydroxyphenyl)]acetamido side-groups. An antibacterial drug first prepared in the 1970s, it has more recently been found to be an inhibitor of eukaryotic elongation factor-2 kinase (eEF2K), which is known to regulate apoptosis, autophagy and ER stress in many types of human cancers. It has the role of EC 2.7.11.20 (elongation factor 2 kinase) inhibitor . It has the role of antibacterial drug .  It is also related to or classified as cephalosporin  . It is also related to or classified as carboxylic acid  . It is also related to or classified as phenols  . It is also related to or classified as amino acid amide , triazoles , semisynthetic derivative .


The molecule <smiles>CN1C(=CN=C1N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C</smiles> is a member of the class of imidazoles that is 1-methylimidazole substituted by bis(trimethylsilyl)amino and trimethylsilyl groups at positions 2 and 5 respectively. It is a member of imidazoles, a silyl ether and a N-silyl compound.


The molecule <smiles>[H][C@@]12CC[C@H](O)[C@]([H])(C(O)=O)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2</smiles> <smiles>[H][C@@]12CC[C@H](O)[C@]([H])(C(O)=O)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2</smiles> is yohimbic acid. Its functional parent is 17alpha-yohimbol . It is also related to or classified as yohimban alkaloid .


The molecule <smiles>CS(=O)(=O)NC1=CC=C(C=C1)C(=C/N1C=NC(=N1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)\C(N)=O</smiles> <smiles>CS(=O)(=O)NC1=CC=C(C=C1)C(=C/N1C=NC(=N1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)\C(N)=O</smiles> is A member of the class of triazoles that is 1H-1,2,4-triazole substituted by (1E)-3-amino-2-{4-[(methylsulfonyl)amino]phenyl}-3-oxoprop-1-en-1-yl and 3,5-bis(trifluoromethyl)phenyl groups at positions 1 and 3, respectively. It is an exportin 1 inhibitor. It has the role of exportin 1 inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as sulfonamide  .  It is also related to or classified as enamide  . It is also related to or classified as triazoles , (trifluoromethyl)benzenes .


The molecule <smiles>O(C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)C</smiles> <smiles>O(C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)C</smiles> is A fatty acid methyl ester obtained from the formal condensation of methanol and gamma-linolenic acid. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of bacterial metabolite . Its functional parent is gamma-linolenic acid . It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC(=O)CCC(N)C(O)=O</smiles> <smiles>CC(=O)CCC(N)C(O)=O</smiles> is 2-amino-5-oxohexanoic acid. Its functional parent is hexanoic acid . It is a conjugate acid of 2-amino-5-oxohexanoate . It is also related to or classified as 5-oxo monocarboxylic acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])SS(=O)(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of S-sulfo-L-cysteine; major species ar pH 7.3. It is a conjugate base of a S-sulfo-L-cysteine.


The molecule <smiles>O[C@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> <smiles>O[C@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is the conjugate base of (R)-indole-3-lactic acid. Its functional parent is propionate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>O=C1C(C(=O)NC(=O)CC(C)C)=CNC(=C1)[C@@H](O)C2=CC=CC=C2</smiles> <smiles>O=C1C(C(=O)NC(=O)CC(C)C)=CNC(=C1)[C@@H](O)C2=CC=CC=C2</smiles> is Penipyridone C. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>NC(=[NH2+])NCC1COC2(CCCCC2)O1</smiles> <smiles>NC(=[NH2+])NCC1COC2(CCCCC2)O1</smiles> is A guanidinium ion resulting from the protonation of the guanidyl group of guanadrel. It is a conjugate acid of guanadrel . It is also related to or classified as guanidinium ion  .


The molecule <smiles>C1(=CNC=2C1=CC=CC2)C(=C([N+]#[C-])[H])[H]</smiles> <smiles>C1(=CNC=2C1=CC=CC2)C(=C([N+]#[C-])[H])[H]</smiles> is an isocyanide that is indole which is substituted at position 3 by a 2-isocyanovinyl group. The Z isomer has been isolated from a Pseudomonas species and has antibacterial properties.  It is also related to or classified as isocyanide  . It is also related to or classified as indoles , olefinic compound .


The molecule <smiles>C([C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O</smiles> is a D-idopyranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is an enantiomer of a beta-L-idopyranose.


The molecule <smiles>N12C([C@H]([C@]1(SC([C@@H]2C(O)=O)(C)C)[H])NC(CC3=CC=CC=C3)=O)=O</smiles> <smiles>N12C([C@H]([C@]1(SC([C@@H]2C(O)=O)(C)C)[H])NC(CC3=CC=CC=C3)=O)=O</smiles> is A penicillin in which the substituent at position 6 of the penam ring is a phenylacetamido group. It has the role of antibacterial drug . It has the role of epitope . It has the role of drug allergen . It is a conjugate acid of benzylpenicillin(1-) .  It is also related to or classified as penicillin  . It is also related to or classified as penicillin allergen .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](CO)O</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as octadecanoyl (stearoyl); major species at pH 7.3. It is a conjugate base of a N-octadecanoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>C(=S)(S)N(CC)CC</smiles> <smiles>C(=S)(S)N(CC)CC</smiles> is A member of the class of dithiocarbamic acids that is diethylcarbamic acid in which both of the oxygens are replaced by sulfur. It has the role of copper chelator . It has the role of chelator . It is a conjugate acid of diethyldithiocarbamate . It is also related to or classified as dithiocarbamic acids  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4,4,4-trifluoro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)[C@@H](C4)CO)C)(CC2)[H])[H])(CC1)[H])C)C#C</smiles> <smiles>OC1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)[C@@H](C4)CO)C)(CC2)[H])[H])(CC1)[H])C)C#C</smiles> is 17-Hydroxymethylethisterone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C</smiles> is a hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group. It is the active form of vitamin D3, produced fom calciol via hydoxylation in the liver to form calcidiol, which is subsequently oxidised in the kidney to give calcitriol. It has a role as a bone density conservation agent, an antipsoriatic, an immunomodulator, an antineoplastic agent, a calcium channel modulator, a nutraceutical, a vitamin, a calcium channel agonist, a metabolite, a hormone, a human metabolite and a mouse metabolite. It is a hydroxycalciol, a member of D3 vitamins and a triol.


The molecule <smiles>C\[N+]([O-])=N/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C\[N+]([O-])=N/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is cycasin. Its functional parent is methylazoxymethanol . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>CCCCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmitylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmitylglycerone 3-phosphate.


The molecule <smiles>Oc1ccccc1Cl</smiles> <smiles>Oc1ccccc1Cl</smiles> is 2-chlorophenol. It is also related to or classified as monochlorophenol  . It is also related to or classified as 2-halophenol  .


The molecule <smiles>CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O</smiles> is an aporphine alkaloid. It has a role as an alpha-adrenergic drug, a serotonergic drug, an antidyskinesia agent, a dopamine agonist, an antiparkinson drug and an emetic. It derives from a hydride of an aporphine.


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)C(=O)NC3=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)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@]2([NH+]3CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]</smiles> <smiles>C1[C@@]2([NH+]3CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]</smiles> is an indole alkaloid cation obtained by protonation of the tertiary amino group of strychnine. It is a conjugate acid of strychnine . It is also related to or classified as indole alkaloid cation .


The molecule <smiles>NC(=O)C(=C\N1C=NC(=N1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)\C1=CN=CN=C1</smiles> <smiles>NC(=O)C(=C\N1C=NC(=N1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)\C1=CN=CN=C1</smiles> is A member of the class of triazoles that is 1H-1,2,4-triazole substituted by (1E)-3-amino-3-oxo-2-(pyrimidin-5-yl)prop-1-en-1-yl and 3,5-bis(trifluoromethyl)phenyl groups at positions 1 and 3, respectively. It is a second-generation exportin 1 inhibitor that is currently in phase II clinical trial for the treatment of patients with higher relapsed/refractory myelodysplastic neoplasms. It has the role of exportin 1 inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as primary carboxamide  .   It is also related to or classified as enamide  . It is also related to or classified as triazoles , pyrimidines , (trifluoromethyl)benzenes .


The molecule <smiles>C(=S)([S-])N(CC)CC</smiles> <smiles>C(=S)([S-])N(CC)CC</smiles> is A member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of diethyldithiocarbamic acid. It is also related to or classified as dithiocarbamate anions  .


The molecule <smiles>CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O</smiles> <smiles>CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O</smiles> is A p-menthan-3-ol which has (1R,2S,5R)-stereochemistry. It is the most common naturally occurring enantiomer. It has the role of antitussive . It has the role of antispasmodic drug . It has the role of antipruritic drug . It is also related to or classified as p-menthan-3-ol  .


The molecule <smiles>C/C=C(/C)\\C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3</smiles> is an alpha,beta-unsaturated carboxylic ester obtained by formal condensation of the carboxy group of angelic acid with the hydroxy group of 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-ol. It has a role as an anti-inflammatory agent, an apoptosis inducer, a hepatoprotective agent, an antineoplastic agent, a rat metabolite and a plant metabolite. It is a furanocoumarin and an alpha,beta-unsaturated carboxylic ester. It derives from an angelic acid.


The molecule <smiles>Nc1ccc2c(cc(=O)oc2c1)C(F)(F)F</smiles> <smiles>Nc1ccc2c(cc(=O)oc2c1)C(F)(F)F</smiles> is 7-amino-4-(trifluoromethyl)coumarin. It has the role of fluorochrome . It is also related to or classified as 7-aminocoumarins .


The molecule <smiles>[Br-].CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C</smiles> <smiles>[Br-].CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C</smiles> is the bromide salt of neostigmine. It is also related to or classified as bromide salt .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CNC</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(C(=O)CCC(CCCC)C)C</smiles> <smiles>O(C(=O)CCC(CCCC)C)C</smiles> is formyl 4-methyl-octanoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>Oc1c(Cl)cc(Cl)cc1Cl</smiles> <smiles>Oc1c(Cl)cc(Cl)cc1Cl</smiles> is A trichlorophenol with phenolic substituents on positions 2, 4 and 6. It has the role of carcinogenic agent . It is a conjugate acid of 2,4,6-trichlorophenolate . It is also related to or classified as trichlorophenol .


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O</smiles> is a hydroxydocosapentaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoic acid.


The molecule <smiles>B([C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)C1=CC=CC(=N1)C2=CC=CC=C2)(O)O</smiles> is a C-terminal boronic acid peptide inhibitor which induces apoptosis in multiple myeloma, hematological and solid tumor cell lines. It has a role as a proteasome inhibitor, an apoptosis inducer and an antineoplastic agent. It is a threonine derivative, a phenylpyridine, a C-terminal boronic acid peptide and a secondary alcohol. It derives from a L-threonine.


The molecule <smiles>[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O</smiles> is an organic sodium salt, being the decasodium salt of fondaparinux. It is also related to or classified as organic sodium salt .


The molecule <smiles>C(=S)([S-])N(CC)CC.C(=S)([S-])N(CC)CC.[Zn+2]</smiles> <smiles>C(=S)([S-])N(CC)CC.C(=S)([S-])N(CC)CC.[Zn+2]</smiles> is A dithiocarbamate salt that is the zinc salt of diethyldithiocarbamic acid. It is an accelerator and activator for natural rubber. It has the role of antifungal agrochemical . Its functional parent is diethyldithiocarbamic acid . It is also related to or classified as zinc molecular entity , dithiocarbamate salt .


The molecule <smiles>OC(CCCC)/C=C/C(=O)CCC1=CC(OC)=C(O)C=C1</smiles> <smiles>OC(CCCC)/C=C/C(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is 6-Hydroxyshogaol.  It is also related to or classified as phenols  . It is also related to or classified as enone  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>OC[C@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> <smiles>OC[C@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> is the L-enantiomer of arabinonic acid. It is a conjugate acid of L-arabinonate . It is also related to or classified as arabinonic acid .


The molecule <smiles>CCCCNC(=N)NC(N)=N</smiles> <smiles>CCCCNC(=N)NC(N)=N</smiles> is A member of the class of biguanides that is biguanide substituted by a butyl group at position 1. It is an antidiabetic drug with potential antitumor effect. It has the role of radiosensitizing agent . It has the role of geroprotector . It has the role of antiviral agent . It has the role of hypoglycemic agent . It has the role of antineoplastic agent . Its functional parent is biguanide . It is also related to or classified as biguanides .


The molecule <smiles>Oc1nc(O)nc(O)n1</smiles> <smiles>Oc1nc(O)nc(O)n1</smiles> is the enol tautomer of isocyanuric acid. It has the role of xenobiotic . It is also related to or classified as 1,3,5-triazines , heteroaryl hydroxy compound .


The molecule <smiles>C1=C(C2=C(C(=C1O)O)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O)O</smiles> is a hexahydroxyanthraquinone that is anthracene-9,10-dione in which the six hydroxy substituents are located at positions 1, 2, 4, 5, 6 and 8. Used as as a hematoxylin substitute in H&E staining. It has a role as a histological dye.


The molecule <smiles>CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C</smiles> <smiles>CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C</smiles> is A  quaternary ammonium ion comprising an anilinium ion core having three methyl substituents on the aniline nitrogen, and a 3-[(dimethylcarbamoyl)oxy] substituent at position 3. It is a parasympathomimetic which acts as a reversible acetylcholinesterase inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of antidote to curare poisoning . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC</smiles> is a 1-acyl-2-tetradecanoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of both phosphate OH groups of 1,2-ditetradecanoyl-sn-glycerol-3-phosphate(; major species at pH 7.3. It is a conjugate base of a 1,2-ditetradecanoyl-sn-glycerol-3-phosphate.


The molecule <smiles>CC(=C)[C@H](CCC(C)=O)CC(O)=O</smiles> <smiles>CC(=C)[C@H](CCC(C)=O)CC(O)=O</smiles> is an optically active form of 3-isopropenyl-6-oxoheptanoic acid having (3R)-configuration. Its functional parent is (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one . It is a conjugate acid of (3R)-3-isopropenyl-6-oxoheptanoate . It is also related to or classified as 3-isopropenyl-6-oxoheptanoic acid  .


The molecule <smiles>CCCC\C=C/CCCCCCCCC(O)=O</smiles> <smiles>CCCC\C=C/CCCCCCCCC(O)=O</smiles> is the cis-isomer of pentadec-10-enoic acid. It has the role of metabolite . It is also related to or classified as 10-pentadecenoic acid  .


The molecule <smiles>CCOC(=O)CN1C(=NC2=C1C(=O)NC(=O)N2C)CN(CC3=CC=CC=C3)CC4=CC=CC=C4</smiles> <smiles>CCOC(=O)CN1C(=NC2=C1C(=O)NC(=O)N2C)CN(CC3=CC=CC=C3)CC4=CC=CC=C4</smiles> is 2-[8-[[bis(phenylmethyl)amino]methyl]-3-methyl-2,6-dioxo-7-purinyl]acetic acid ethyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion resutling from the deprotonation of both free OH groups of the diphosphate group of ADP alpha-D-glucoside. It has the role of human metabolite . It is also related to or classified as ribonucleoside 5'-diphosphate-alpha-D-glucose(2-)  . It is also related to or classified as NDP-alpha-D-glucose(2-)  .


The molecule <smiles>CC(C)=CCSC[C@H](N)C(O)=O</smiles> <smiles>CC(C)=CCSC[C@H](N)C(O)=O</smiles> is A prenylcysteine where the prenyl moiety is attached to the side-chain sulfur atom of L-cysteine. It is also related to or classified as S-hydrocarbyl-L-cysteine , prenylcysteine , L-cysteine thioether .


The molecule <smiles>OC(=O)c1cc(cc(c1)C(O)=O)C(O)=O</smiles> <smiles>OC(=O)c1cc(cc(c1)C(O)=O)C(O)=O</smiles> is A tricarboxylic acid that consists of benzene substituted by carboxy groups at positions 1, 3 and 5. It is a conjugate acid of benzene-1,3,5-tricarboxylate(1-) . It is also related to or classified as benzoic acids , tricarboxylic acid .


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O</smiles> is xylitol 5-phosphate. Its functional parent is xylitol . It is a conjugate acid of xylitol 5-phosphate(2-) . It is also related to or classified as alditol 5-phosphate , xylitol phosphate .


The molecule <smiles>CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1</smiles> <smiles>CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1</smiles> is an organic heterotricyclic compound that is 4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one which is substituted at position 4 by a 1-methylpiperidin-4-ylidene group. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is used (usually as its hydrogen fumarate salt) for the treatment of asthma, where it may take several weeks to exert its full effect. It has the role of H1-receptor antagonist . It has the role of anti-asthmatic drug . It is also related to or classified as piperidines , organic heterotricyclic compound , organosulfur heterocyclic compound , cyclic ketone , tertiary amino compound , olefinic compound .


The molecule <smiles>C1=CC(=C(C=C1Br)Cl)O</smiles> is a halophenol that is phenol in which the hydrogens at positions 2 and 4 have been replaced by chlorine and bromine, respectively. It is a halophenol, a member of monochlorobenzenes and an organobromine compound.


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)[O-])/O2)O)O</smiles> is conjugate base of prostaglandin I2. It has a role as a human metabolite. It is a conjugate base of a prostaglandin I2.


The molecule <smiles>C(OC)(=O)CCCCCCCC/C=C\CCCC</smiles> <smiles>C(OC)(=O)CCCCCCCC/C=C\CCCC</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of cis-10-pentadecenoic acid with the hydroxy group of methanol. It has the role of algal metabolite . Its functional parent is cis-10-pentadecenoic acid . It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>OC[C@@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> <smiles>OC[C@@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> is A xylonic acid with D configuration. It is a conjugate acid of D-xylonate . It is also related to or classified as xylonic acid .


The molecule <smiles>[O-]S(=O)(=O)[O-].[Ba+2]</smiles> is a metal sulfate with formula BaO4S. Virtually insoluble in water at room temperature, it is mostly used as a component in oil well drilling fluid it occurs naturally as the mineral barite. It has a role as a radioopaque medium. It is a barium salt and a metal sulfate.


The molecule <smiles>C\C(CO)=C/CNC1=C2N=CNC2=NC=N1</smiles> <smiles>C\C(CO)=C/CNC1=C2N=CNC2=NC=N1</smiles> is the trans-isomer of zeatin. It has the role of plant metabolite . It is also related to or classified as zeatin  .


The molecule <smiles>COc1cc(OC)c(cc1OC)-c1coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2c1=O</smiles> <smiles>COc1cc(OC)c(cc1OC)-c1coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2c1=O</smiles> is A 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone having four methoxy substituents at the 2'-, 4'-, 5'- and 6-positions. It is also related to or classified as 4'-methoxyisoflavones  . It is also related to or classified as 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone .


The molecule <smiles>[H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])N4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co-3]457(C#N)[n+]3cn([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O</smiles> <smiles>[H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])N4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co-3]457(C#N)[n+]3cn([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O</smiles> is A complex cob(III)alamin in which cobalt is positioned in the centre of a planar corrin tetrapyrrole ring and bound axially to a 5,6-dimethylbenzimidazole moiety and a cyano group. It is one of several forms of the vitamin known as vitamin B12. It is also related to or classified as R-cob(III)alamin  . It is also related to or classified as cob(III)alamins .


The molecule <smiles>CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N</smiles> is an addition compound. It has a role as an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It contains a perindopril(1-).


The molecule <smiles>O=C(CCC1=CC(OC)=C(O)C=C1)\C=C\CCCCCCC</smiles> <smiles>O=C(CCC1=CC(OC)=C(O)C=C1)\C=C\CCCCCCC</smiles> is [8]-Shogaol.  It is also related to or classified as phenols  . It is also related to or classified as enone  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is hexatriacontanoic acid having five double bonds located at positions 21, 24, 27, 30 and 33 (the 21Z,24Z,27Z,30Z,33Z-isomer). It is an omega-3 fatty acid and a hexatriacontapentaenoic acid. It is a conjugate acid of a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoate.


The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H](C[C@H](C2)O)C)C)C(=CCO)C</smiles> <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H](C[C@H](C2)O)C)C)C(=CCO)C</smiles> is Carneic acid G. It is also related to or classified as medium-chain fatty 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](O)CCCCCCCCCCCCCC)O)N</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](O)CCCCCCCCCCCCCC)O)N</smiles> is A sphingoid derived from degradation of mammalian alpha-linked galactosylceramides by removal of the fatty acid by acid ceramidase. It is also related to or classified as sphingoid  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOCCO</smiles> <smiles>CCOCCO</smiles> is A  hydroxyether that is the  ethyl ether derivative of ethylene glycol. It has the role of protic solvent . It has the role of teratogenic agent . Its functional parent is ethylene glycol . It is also related to or classified as primary alcohol  . It is also related to or classified as glycol ether .


The molecule <smiles>OC(=O)\C=C\C(O)=O.[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1.[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1</smiles> <smiles>OC(=O)\C=C\C(O)=O.[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1.[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1</smiles> is A fumarate salt prepared from arformoterol by reaction of one molecule of fumaric acid for every two molecules of arformoterol. It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It is also related to or classified as fumarate salt .


The molecule <smiles>[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is zanamivir. It has the role of antiviral agent . It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It is also related to or classified as guanidines .


The molecule <smiles>COc1cc(OC)c(cc1OC)-c1coc2cc(O)c(OC)cc2c1=O</smiles> <smiles>COc1cc(OC)c(cc1OC)-c1coc2cc(O)c(OC)cc2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is isoflavone having four methoxy substituents at the 2'-, 4'-, 5'- and 6-positions and a hydroxy group at position 7. It is a conjugate acid of dalnigrein(1-) . It is also related to or classified as 4'-methoxyisoflavones  . It is also related to or classified as 7-hydroxyisoflavones  .


The molecule <smiles>CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C</smiles> is a triterpene glycoside that consists of lanost-8,24-dien-21-oic acid substituted at by a alpha-acetyloxy group at position 3 and a beta-D-xylopyranosyl moiety at position 21 via a glycosidic linkage. Isolated from the fruit body of Fomitopsis pinicola, it exhibits inhibitory activity against COX-1 and COX-2. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a fungal metabolite. It is a beta-D-xyloside, an acetate ester, a tetracyclic triterpenoid, a triterpenoid saponin and a monosaccharide derivative. It derives from a hydride of a lanostane.


The molecule <smiles>C1=C(C(=O)NC(=C1O)Cl)Cl</smiles> is a hydroxypyridine that is pyridine substituted by hydroxy groups at positions 2 and 5 and chloro groups at positions 3 and 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a bacterial xenobiotic metabolite. It is a chloropyridine and a hydroxypyridine. It is a conjugate acid of a 3,6-dichloropyridine-2,5-diol(1-).


The molecule <smiles>FC(F)(C(F)(F)COC(=O)CCC(OC(C(C)C)CC)=O)C(F)(F)C(F)F</smiles> <smiles>FC(F)(C(F)(F)COC(=O)CCC(OC(C(C)C)CC)=O)C(F)(F)C(F)F</smiles> is Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl 2-methylpent-3-yl ester. It is also related to or classified as fatty acid ester  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O</smiles> is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(d20:0/26:0).


The molecule <smiles>O1C2=C(C(OC)=C(OC)C=C2)C(=O)C=C1C3=CC=CC=C3</smiles> <smiles>O1C2=C(C(OC)=C(OC)C=C2)C(=O)C=C1C3=CC=CC=C3</smiles> is 5,6-Dimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>COC1=CC=C(CC2NCCC3=C2C=C(OC)C(OC)=C3)C=C1OC</smiles> <smiles>COC1=CC=C(CC2NCCC3=C2C=C(OC)C(OC)=C3)C=C1OC</smiles> is A benzylisoquinoline alkaloid that is norlaudanosoline in which the four phenolic hydrogens have been replaced by methyl groups.    It is also related to or classified as polyether  . It is also related to or classified as benzylisoquinoline alkaloid , benzyltetrahydroisoquinoline , aromatic ether , secondary amino compound .


The molecule <smiles>FC(F)(F)C1=CC(=CC(=C1)C1=NN(\C=C/C(=O)NNC2=NC=CN=C2)C=N1)C(F)(F)F</smiles> <smiles>FC(F)(F)C1=CC(=CC(=C1)C1=NN(\C=C/C(=O)NNC2=NC=CN=C2)C=N1)C(F)(F)F</smiles> is A member of the class of triazoles that is 1H-1,2,4-triazole substituted by (1Z)-3-oxo-3-[2-(pyrazin-2-yl)hydrazinyl]prop-1-en-1-yl and 3,5-bis(trifluoromethyl)phenyl groups at positions 1 and 3, respectively. It is a prescription medicine approved for the treatment of adult patients with relapsed or refractory diffuse large B-cell lymphoma. It has the role of exportin 1 inhibitor . It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It is also related to or classified as hydrazide  .   It is also related to or classified as enamide  . It is also related to or classified as triazoles , pyrazines , (trifluoromethyl)benzenes .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1C(C(=O)OC)=CNC(=C1)[C@@H](O)C2=CC=CC=C2</smiles> <smiles>O=C1C(C(=O)OC)=CNC(=C1)[C@@H](O)C2=CC=CC=C2</smiles> is Penipyridone B. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>O(CCC(C)C)C(=O)C=1OC=CC1</smiles> <smiles>O(CCC(C)C)C(=O)C=1OC=CC1</smiles> is Isoamyl 2-furoate. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC(C)(C)O</smiles> <smiles>CC(C)(C)O</smiles> is A tertiary alcohol alcohol that is isobutane substituted by a hydroxy group at position 2. It has the role of human xenobiotic metabolite . It is also related to or classified as tertiary alcohol  .


The molecule <smiles>C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@@]23[C@@]1(C2)CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C</smiles> is a triterpenoid saponin that is 13,30-cyclodammarane-3,7,23,24,25-pentol esterified to the corresponding acetate at position 3 and attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is an acetate ester, a monosaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin, a beta-D-glucoside and a secondary alcohol.


The molecule <smiles>CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1O</smiles> <smiles>CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1O</smiles> is an organic heterotricyclic compound that is 7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one substituted by a beta-hydroxy group at position 7 and two methyl groups at position 8. It is isolated from the roots of Angelica gigas and has been found to possess significant inhibitory activity against acetylcholinesterase enzyme (EC 3.1.1.7). It has the role of metabolite . It has the role of analgesic . It has the role of antineoplastic agent . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as delta-lactone  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as organic heterotricyclic compound , cyclic ether .


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\CCCCCCCC(=O)O</smiles> is a hexacosenoic acid in which the double bond is located at position 9 and has Z configuration. It is a conjugate acid of a (17Z)-hexacosenoic acid.


The molecule <smiles>OC(=O)c1ccc(cc1)C(O)=O</smiles> <smiles>OC(=O)c1ccc(cc1)C(O)=O</smiles> is A benzenedicarboxylic acid carrying carboxy groups at positions 1 and 4. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and isophthalic acids. It is a conjugate acid of terephthalate(1-) . It is also related to or classified as benzenedicarboxylic acid .


The molecule <smiles>C1COC1</smiles> <smiles>C1COC1</smiles> is A saturated organic heteromonocyclic parent that is a four-membered ring comprising of three carbon atoms and an oxygen atom. It is also related to or classified as saturated organic heteromonocyclic parent , oxetanes .


The molecule <smiles>C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C</smiles> <smiles>C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C</smiles> is an organosilicon compound that is phosphoric acid in which the three hydroxy groups are substituted by (trimethylsilyl)oxy groups. It is also related to or classified as organosilicon compound , phosphoric acid derivative .


The molecule <smiles>CCC(=C1C(=O)OC(=N1)C2=CC=CO2)NCC3=CC(=C(C=C3)Cl)Cl</smiles> <smiles>CCC(=C1C(=O)OC(=N1)C2=CC=CO2)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is 4-[1-[(3,4-dichlorophenyl)methylamino]propylidene]-2-(2-furanyl)-5-oxazolone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1</smiles> <smiles>CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1</smiles> is A substituted aniline that is 2,6-dichloroaniline in which the hydrogen at position 4 has been replaced by a 2-(tert-butylamino)-1-hydroxyethyl group. It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It has the role of sympathomimetic agent . It is also related to or classified as dichlorobenzene  .   It is also related to or classified as primary arylamine  . It is also related to or classified as ethanolamines , substituted aniline , secondary amino compound , amino alcohol .


The molecule <smiles>Cc1cc(O)cc(C)c1N</smiles> <smiles>Cc1cc(O)cc(C)c1N</smiles> is A substituted aniline in which the aniline ring carries 4-hydroxy and 2,6-dimethyl substituents; a urinary metabolite of lidocaine. It has the role of drug metabolite . It is also related to or classified as phenols  . It is also related to or classified as substituted aniline .


The molecule <smiles>Cc1cc(OS(O)(=O)=O)no1</smiles> <smiles>Cc1cc(OS(O)(=O)=O)no1</smiles> is A heterocyclyl sulfate that is 1,2-oxazol-3-yl hydrogen sulfate substituted by a methyl group at position 5.  It is also related to or classified as isoxazoles  . It is also related to or classified as heterocyclyl sulfate .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C2=CC(OC)=C(O)C(OC)=C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C2=CC(OC)=C(O)C(OC)=C2)CO</smiles> is 1-O-Sinapoylglucose. Its functional parent is hydroxycinnamic acid . It is also related to or classified as glycoside  .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation that is cyanidin in which the hydroxyl hydrogens at positions 3 and 5 are replaced by rutinosyl and glucosyl residues respectively. Its functional parent is cyanidin cation . It is a conjugate acid of cyanidin 3-O-rutinoside 5-O-beta-D-glucoside betaine . It is also related to or classified as 5-hydroxyanthocyanin O-beta-D-glucoside  . It is also related to or classified as rutinoside  .  It is also related to or classified as anthocyanin cation  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>CC(C)C(=O)NCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-isobutyrylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human urinary metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a N-isobutyrylglycine.


The molecule <smiles>[N@+]1([C@]2(C[C@H](OC(C(C3=CC=CC=C3)(C4=CC=CC=C4)O)=O)C[C@@]1(CC2)[H])[H])(CCF)C.[Br-]</smiles> <smiles>[N@+]1([C@]2(C[C@H](OC(C(C3=CC=CC=C3)(C4=CC=CC=C4)O)=O)C[C@@]1(CC2)[H])[H])(CCF)C.[Br-]</smiles> is the organic bromide salt of flutropium. It is used in Japan for the treatment asthma and chronic obstructive pulmonary disease. It has the role of muscarinic antagonist . It has the role of anti-asthmatic drug . It has the role of antispasmodic drug . It is also related to or classified as organic bromide salt .


The molecule <smiles>[NH3+]CCCC[NH3+]</smiles> <smiles>[NH3+]CCCC[NH3+]</smiles> is an alkane-alpha,omega-diammonium(2+) that is the dication of putrescine (1,4-butanediamine) arising from protonation of both primary amino groups; major species at pH 7.3. It has the role of human metabolite . It has the role of fundamental metabolite . It is a conjugate acid of putrescine . It is also related to or classified as alkane-alpha,omega-diammonium(2+) .


The molecule <smiles>CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C</smiles> is an abietane diterpenoid that is abieta-8,11,13-triene substituted at position 18 by a carboxy group. It has a role as a metabolite and an allergen. It is an abietane diterpenoid, a monocarboxylic acid and a carbotricyclic compound. It derives from an abietic acid. It is a conjugate acid of a dehydroabietate.


The molecule <smiles>O(CCCCCCCCCCC)C(=O)C(NC(OCCOC)=O)CCC</smiles> <smiles>O(CCCCCCCCCCC)C(=O)C(NC(OCCOC)=O)CCC</smiles> is l-Norvaline, N-(2-methoxyethoxycarbonyl)-, undecyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>CC1(CC1)NC(=O)C1=CC=CC2=NN(C=C12)C1=CN=CC=C1</smiles> <smiles>CC1(CC1)NC(=O)C1=CC=CC2=NN(C=C12)C1=CN=CC=C1</smiles> is A member of the class of indazoles that is 2H-indazole substituted by pyridin-3-yl and N-(1-methylcyclopropyl)aminoacyl groups at positions 2 and 4, respectively. It is an insecticide developed by FMC Corp. It has the role of insecticide . It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyridines , indazoles , cyclopropanes .


The molecule <smiles>O1C=2C(=C(O)C(=C(OC)C2)C)C(=O)C=C1C3=CC=CC=C3</smiles> <smiles>O1C=2C(=C(O)C(=C(OC)C2)C)C(=O)C=C1C3=CC=CC=C3</smiles> is 5-Hydroxy-7-methoxy-6-methylflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)CO</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@H](O)CO</smiles> is A pentitol (five-carbon sugar alcohol) having meso-configuration, being derived from xylose by reduction of the carbonyl group. It has the role of sweetening agent . It has the role of allergen . It has the role of hapten . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It has the role of algal metabolite . It is also related to or classified as pentitol  .


The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c1nc(N)[nH]c3=O)O2</smiles> <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c1nc(N)[nH]c3=O)O2</smiles> is an organophosphate oxoanion that is molybdopterin guanine dinucleotide protonated to pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A member of the class of anthocyanin chlorides that has cyanidin 3-O-rutinoside as the cationic counterpart. It is also related to or classified as anthocyanin chlorides .


The molecule <smiles>COC(=O)CCCC(C(=C)C(=O)O)C(=O)OC</smiles> is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 3-(methoxycarbonyl)propyl group and in which the non-conjugated carboxy group has been converted to the corresponding methyl ester. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid and a methyl ester.


The molecule <smiles>F[Ni--](F)(F)(F)(F)F</smiles> <smiles>F[Ni--](F)(F)(F)(F)F</smiles> is hexafluoronickelate(2-). It is also related to or classified as nickel coordination entity , perfluorometallate anion .


The molecule <smiles>CC1=C(C=2C=CC(=CC2N1C3=CC=C(C=C3)OC)O)[N+]([O-])=O</smiles> <smiles>CC1=C(C=2C=CC(=CC2N1C3=CC=C(C=C3)OC)O)[N+]([O-])=O</smiles> is iD-8 is a DYRK inhibitor. It is also related to or classified as organic molecular entity .


The molecule <smiles>C(C[NH3+])C[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH3+]</smiles> is an organic cation obtained by protonation of the five amino groups of caldopentamine. It has a role as a marine metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a caldopentamine(4+).


The molecule <smiles>BrCC(C)O</smiles> <smiles>BrCC(C)O</smiles> is A secondary alcohol that is propan-2-ol substituted by a bromo group at position 1. It has the role of human metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as organobromine compound  .


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)NC(C)C</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)NC(C)C</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)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>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1N([C@H](C(=O)N[C@H]1CC2=CC=C(OCC=C(C)C)C=C2)CC3=CC=C(OC)C=C3)C</smiles> <smiles>O=C1N([C@H](C(=O)N[C@H]1CC2=CC=C(OCC=C(C)C)C=C2)CC3=CC=C(OC)C=C3)C</smiles> is Alternarizine B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C-]#N</smiles> <smiles>[C-]#N</smiles> is A pseudohalide anion that is the conjugate base of hydrogen cyanide. It has the role of EC 1.9.3.1 (cytochrome c oxidase) inhibitor . It is also related to or classified as pseudohalide anion .


The molecule <smiles>CC(C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of alanine; major species at pH 7.3. It is a tautomer of an alanine.


The molecule <smiles>C=1(C2C(C=CC1O)C(C(=CO2)C=3C=CC(=CC3)O)=O)[C@@H]4O[C@@H]([C@H](C([C@H]4O)=O)O)CO</smiles> <smiles>C=1(C2C(C=CC1O)C(C(=CO2)C=3C=CC(=CC3)O)=O)[C@@H]4O[C@@H]([C@H](C([C@H]4O)=O)O)CO</smiles> is A dihydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 7 and 4' and a 3-oxo-beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. Its functional parent is puerarin . It is also related to or classified as C-glycosyl compound , hydroxyisoflavone .


The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@@H]4O)CO)O)O[C@@H]([C@@H]3O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@@H]4O)CO)O)O[C@@H]([C@@H]3O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)(O)(=O)=O</smiles> is [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>CC1=CC[C@@H](CC1)[C@](C)(CCC=C(C)C)O</smiles> is a sesquiterpenoid that is bisabolane having double bonds at positions 2 and 9 as well as a hydroxy substituent at position 7. It derives from a hydride of a bisabolane.


The molecule <smiles>C[N+]1(CCCCC1)Cc1ccc(cc1)C(=O)NCCO</smiles> <smiles>C[N+]1(CCCCC1)Cc1ccc(cc1)C(=O)NCCO</smiles> is benzamide substituted on nitrogen by a 2-hydroxyethyl group and at the 4-position by an (N-methylpiperidinio)methyl group. It has the role of hapten .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as benzamides , piperidinium ion .


The molecule <smiles>O(C(=O)CCCCCCCCCCC/C=C/CCCCCCCC)C</smiles> <smiles>O(C(=O)CCCCCCCCCCC/C=C/CCCCCCCC)C</smiles> is 13-Docosenoic acid, methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>O=C1NC2=C(N(C3CC3)C=4N=CC=CC41)NC(=O)C=C2C</smiles> <smiles>O=C1NC2=C(N(C3CC3)C=4N=CC=CC41)NC(=O)C=C2C</smiles> is 2-Hydroxynevirapine. It is also related to or classified as aromatic amine , tertiary amino compound .


The molecule <smiles>C1OC(COP([O-])(=O)[O-])([C@H]([C@H]([C@@H]1O)O)O)O</smiles> <smiles>C1OC(COP([O-])(=O)[O-])([C@H]([C@H]([C@@H]1O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phospohate OH groups of D-tagatopyranose 1-phosphate; major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O=C(C1=CC=CC=C1)C1=CC=CC=C1</smiles> <smiles>O=C(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is the simplest member of the class of benzophenones, being formaldehyde in which both hydrogens are replaced by phenyl groups. It has the role of photosensitizing agent . It has the role of plant metabolite . It is also related to or classified as benzophenones .


The molecule <smiles>CP(O)(=O)CC[C@@H](O)C(O)=O</smiles> <smiles>CP(O)(=O)CC[C@@H](O)C(O)=O</smiles> is A butyric acid derivative having an (R)-hydroxy sbustituent at the 2-position and a hydroxymethylphosphinyl moiety at the 4-position. Its functional parent is butyric acid . It is a conjugate acid of (R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyrate . It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid  .


The molecule <smiles>[At][H]</smiles> <smiles>[At][H]</smiles> is hydrogen astatide. It is a conjugate acid of astatide . It is also related to or classified as hydrogen halide  . It is also related to or classified as astatine molecular entity , mononuclear parent hydride .


The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)CO</smiles> is Myricetin 3-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> <smiles>OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is A myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 4, 5 and 6 as well as a diphospho group at position 3. Its functional parent is myo-inositol . It is a conjugate acid of 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate(13-) . It is also related to or classified as myo-inositol pentakisphosphate .


The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)[NH3+])O</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-4-epi-vancosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of a dTDP-beta-L-4-epi-vancosamine.


The molecule <smiles>OC(CC1=C(O)C=C(OC)C=C1)C</smiles> <smiles>OC(CC1=C(O)C=C(OC)C=C1)C</smiles> is Verimol J. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C=1C=CC=C(C1)CC(N[C@]2([C@@]3(N(C2=O)[C@](C(S3)(C)C)(C(OCOC(=O)C)=O)[H])[H])[H])=O</smiles> <smiles>C=1C=CC=C(C1)CC(N[C@]2([C@@]3(N(C2=O)[C@](C(S3)(C)C)(C(OCOC(=O)C)=O)[H])[H])[H])=O</smiles> is A penicillanic acid ester that is the acetoxymethyl ester of benzylpenicillin. It is a prodrug for benzylpenicillin. It has the role of antibacterial drug . It has the role of prodrug . Its functional parent is benzylpenicillin . It is also related to or classified as penicillanic acid ester , semisynthetic derivative .


The molecule <smiles>CC(C)C(=O)CC(=O)[O-]</smiles> is the monocarboxylic acid anion formed from 3-oxo-4-methylpentanoic acid; principal microspecies at pH 7.3. It is a conjugate base of a 4-methyl-3-oxopentanoic acid.


The molecule <smiles>C(=S)(S)N(CCCC)CCCC</smiles> <smiles>C(=S)(S)N(CCCC)CCCC</smiles> is A member of the class of dithiocarbamic acids that is dibutylcarbamic acid in which both of the oxygens are replaced by sulfur. It is a conjugate acid of dibutyldithiocarbamate . It is also related to or classified as dithiocarbamic acids  .


The molecule <smiles>OC1C2C3(C(C(CC3)C(CC(OC4OC(C(O)C(O)C4O)CO)C=C(C)C)C)(CCC2(C5C(=C1)C(C(O)CC5)(C)C)C=O)C)C</smiles> <smiles>OC1C2C3(C(C(CC3)C(CC(OC4OC(C(O)C(O)C4O)CO)C=C(C)C)C)(CCC2(C5C(=C1)C(C(O)CC5)(C)C)C=O)C)C</smiles> is Momordicin II.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>O=C(CCC/C=C\C/C=C\CC(/C=C/[C@@H]1[C@H](CCCCC)O1)O)O</smiles> <smiles>O=C(CCC/C=C\C/C=C\CC(/C=C/[C@@H]1[C@H](CCCCC)O1)O)O</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,12E)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 11. It has the role of rat metabolite . It is a conjugate acid of 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as epoxy(hydroxy)icosatrienoic acid .


The molecule <smiles>CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O</smiles> <smiles>CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O</smiles> is 5,6-Dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide in which hydrogens at the 4 and 6 positions are substituted by ethylamino and methyl groups, respectively (4S, trans-configuration). A carbonic anhydrase inhibitor, it is used as the hydrochloride in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension. It has the role of EC 4.2.1.1 (carbonic anhydrase) inhibitor . It has the role of antihypertensive agent . It has the role of antiglaucoma drug .  It is also related to or classified as sulfonamide  . It is also related to or classified as thiophenes .


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


The molecule <smiles>O=C1OC(=O)[C@]2(C1=C[C@@H](C[C@@H](CC)C3=C(C2)C(=O)OC3=O)CC)C</smiles> <smiles>O=C1OC(=O)[C@]2(C1=C[C@@H](C[C@@H](CC)C3=C(C2)C(=O)OC3=O)CC)C</smiles> is Aspergide. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[C@@H]1(OP(=O)(O)O)[C@@H](OP(=O)(O)OP(O)(O)=O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(O)(O)=O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O</smiles> <smiles>[C@@H]1(OP(=O)(O)O)[C@@H](OP(=O)(O)OP(O)(O)=O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(O)(O)=O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O</smiles> is A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 3 and 5. Its functional parent is myo-inositol . It is a conjugate acid of 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate(13-) . It is also related to or classified as 1D-myo-inositol bis(diphosphate) tetrakisphosphate .


The molecule <smiles>CC1(C(NC(=O)C1[NH3+])CC2=CC=C(C=C2)O)C</smiles> is a primary ammonium ion that is the conjugate acid of 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one, obtained from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of a 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one.


The molecule <smiles>O1C(CC(=O)C2=C1C=C(OC)C=C2)C3=CC=C(O)C=C3</smiles> <smiles>O1C(CC(=O)C2=C1C=C(OC)C=C2)C3=CC=C(O)C=C3</smiles> is Methyl-liquiritigenin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)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[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[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[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol.


The molecule <smiles>[NH3+]\C(=C\C=C/C=O)C([O-])=O</smiles> <smiles>[NH3+]\C(=C\C=C/C=O)C([O-])=O</smiles> is an amino acid zwitterion resulting from the transfer of a proton from the carboxy to the amino group of 2-aminomuconic 6-semialdehyde; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C(=S)([S-])N(CCCC)CCCC</smiles> <smiles>C(=S)([S-])N(CCCC)CCCC</smiles> is A member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of dibutyldithiocarbamic acid. It is also related to or classified as dithiocarbamate anions  .


The molecule <smiles>COC(=O)CN(C1=CC=CC=N1)S(=O)(=O)C2=CC=CC=C2</smiles> <smiles>COC(=O)CN(C1=CC=CC=N1)S(=O)(=O)C2=CC=CC=C2</smiles> is 2-[benzenesulfonyl(2-pyridinyl)amino]acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>O[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(O)=O</smiles> <smiles>O[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(O)=O</smiles> is A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a 5-benzyloxy-1H-indol-3-yl group at the 3-position. Its functional parent is 1H-indole . Its functional parent is propionic acid . It is a conjugate acid of (R)-3-(5-benzyloxyindol-3-yl)lactate . It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid  .


The molecule <smiles>OC(=O)\C=C\C([O-])=O</smiles> <smiles>OC(=O)\C=C\C([O-])=O</smiles> is A hydrogen butenedioate obtained by deprotonation of one of the carboxy groups of fumaric acid. It has the role of fundamental metabolite . It is a conjugate acid of fumarate(2-) . It is also related to or classified as hydrogen butenedioate  .


The molecule <smiles>O=C1C(C(=O)N)=CN(CCO)C(=C1)[C@@H](O)C2=CC=CC=C2</smiles> <smiles>O=C1C(C(=O)N)=CN(CCO)C(=C1)[C@@H](O)C2=CC=CC=C2</smiles> is Penipyridone D. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is (2S)-5,7,3',4'-Tetrahydroxyflavanone 7-(6-p-coumaroylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[O-]C#N</smiles> <smiles>[O-]C#N</smiles> is cyanate. It has the role of human metabolite . It is also related to or classified as organonitrogen compound , pseudohalide anion .


The molecule <smiles>C[C@H]1[C@@H]2[C@]3(CCC1=C)CC[C@@]4([C@@]2(CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)OC3=O)C</smiles> is a hexacyclic triterpenoid that is 13,28-epoxyursan-28-one with a terminal double bond between positions 20(30) and is substituted by a hydroxy group at position 3 (the 3beta,19alpha stereoisomer). It is a taraxastane-type triterpene isolated from Hypericum oblongifolium and exhibits enzyme inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a hexacyclic triterpenoid, a gamma-lactone, a bridged compound and a secondary alcohol. It derives from a hydride of a taraxastane.


The molecule <smiles>CC1(C(N[C@H](S1)[C@@H](C(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]2NC(C(S2)(C)C)C(=O)O)NC(=O)CC3=CC=CC=C3)C(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]4NC(C(S4)(C)C)C(=O)O)NC(=O)CC5=CC=CC=C5)C(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]6NC(C(S6)(C)C)C(=O)O)NC(=O)CC7=CC=CC=C7)C(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]8NC(C(S8)(C)C)C(=O)O)NC(=O)CC9=CC=CC=C9)C(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]1NC(C(S1)(C)C)C(=O)O)NC(=O)CC1=CC=CC=C1)C(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]1NC(C(S1)(C)C)C(=O)O)NC(=O)CC1=CC=CC=C1)C(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]1NC(C(S1)(C)C)C(=O)O)NC(=O)CC1=CC=CC=C1)C(=O)O)N)NC(=O)CC1=CC=CC=C1)C(=O)O)C</smiles> is an oligopeptide that is octa-L-lysine (Lys-Lys-Lys-Lys-Lys-Lys-Lys-Lys) in which each lysine residue is substituted on the epsilon-nitrogen by a benzylpenicilloyl group; used in skin-testing for penicillin allergy.


The molecule <smiles>O1NOC(=O)CC(N)C1=O</smiles> <smiles>O1NOC(=O)CC(N)C1=O</smiles> is Ammonia aspartate. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(=S)([S-])N(CCCC)CCCC.C(=S)([S-])N(CCCC)CCCC.[Zn+2]</smiles> <smiles>C(=S)([S-])N(CCCC)CCCC.C(=S)([S-])N(CCCC)CCCC.[Zn+2]</smiles> is A dithiocarbamate salt that is the zinc salt of dibutyldithiocarbamic acid. It has the role of antifungal agrochemical . Its functional parent is dibutyldithiocarbamic acid . It is also related to or classified as zinc molecular entity , dithiocarbamate salt .