The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is the trianion resulting from the removal of the three protons from the diphosphate group of all-trans-hexaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as polyprenol diphosphate(3-) , all-trans-polyprenyl diphosphate(3-) .


The molecule <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([S-])=O)C([S-])=O)[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]</smiles> <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([S-])=O)C([S-])=O)[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of pyridinium-3,5-bisthiocarboxylic acid mononucleotide; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion , organic sulfur anion .


The molecule <smiles>CC(C(=O)C1=CC=CC=C1)O</smiles> is an alpha-oxyketone that consists of propiophenone bearing an alpha-hydroxy substituent. It is an aromatic ketone and a secondary alpha-hydroxy ketone. It derives from a propiophenone.


The molecule <smiles>C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A sulfonium betaine that is a conjugate base of S-adenosyl-L-methionine obtained by the deprotonation of the carboxy group. It has the role of human metabolite . Its functional parent is L-methioninate . It is also related to or classified as sulfonium betaine .


The molecule <smiles>N1(C(=CC=C1C(=C(C(C2=CC(=CC=C2)F)=O)[H])[H])C(=C(C(=O)NO)[H])[H])C</smiles> <smiles>N1(C(=CC=C1C(=C(C(C2=CC(=CC=C2)F)=O)[H])[H])C(=C(C(=O)NO)[H])[H])C</smiles> is A hydroxamic acid that is N-methylpyrrole which is substituted at positions 2 and 5 by 3-(hydroxyamino)-3-oxoprop-1-en-1-yl and 3-(m-fluorophenyl)-3-oxoprop-1-en-1-yl groups, respectively. It is a potent and selective inhibitor of class II (IIa) histone deacetylase (HDAC II). It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor .   It is also related to or classified as enone  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as hydroxamic acid , pyrroles , aromatic ketone .


The molecule <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=C(OC)C(=C3)O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)O)C</smiles> <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=C(OC)C(=C3)O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)O)C</smiles> is 6-O-methyl-7-O-alpha-rhamnopyranosyldaidzein. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)CO)O[C@@H]9[C@H]([C@@H](O[C@@H]([C@H]9O)CO)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O)O)O)O)O)O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)CO)O[C@@H]9[C@H]([C@@H](O[C@@H]([C@H]9O)CO)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O)O)O)O)O)O)O)O)O</smiles> is A branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucodiaose branch at the 6-O-position of the nonaglucan central sugar unit. It is also related to or classified as beta-D-glucan  .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O</smiles> is a galactotriose consisting of two alpha-D-galactopyranose residues and a beta-D-galactopyranose residue joined in sequence by (1->6) and (1->3) glycosidic bonds. It derives from an alpha-D-Galp-(1->3)-beta-D-Galp.


The molecule <smiles>O[C@H]([C@@H](O)C(O)=O)C(O)=O.O[C@H]([C@@H](O)C(O)=O)C(O)=O.[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC</smiles> <smiles>O[C@H]([C@@H](O)C(O)=O)C(O)=O.O[C@H]([C@@H](O)C(O)=O)C(O)=O.[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC</smiles> is the L-(+)-tartrate salt of vinorelbine. It has the role of antineoplastic agent . It is also related to or classified as tartrate salt .


The molecule <smiles>[C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O)[H])(CC[C@]2(C)[C@](CC1)([C@@H](CC[C@H](C(C)(C)O)O)C)[H])C)[H]</smiles> <smiles>[C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O)[H])(CC[C@]2(C)[C@](CC1)([C@@H](CC[C@H](C(C)(C)O)O)C)[H])C)[H]</smiles> is (24R)-24,25-dihydroxycucurbitadienol. It has the role of plant metabolite . Its functional parent is (24S)-24,25-epoxycucurbitadienol . It is also related to or classified as tetracyclic triterpenoid .


The molecule <smiles>CCOC(=O)CC(C(=O)OCC)O</smiles> is a malate ester obtained by the formal condensation of the two carboxy groups of malic acid with two molecules of ethanol respectively. It has a role as a metabolite.


The molecule <smiles>[H][C@]12OC(=O)c3cc(O)c(OC)c(O)c3[C@]1([H])O[C@H](CO)[C@@H](O)[C@@H]2O</smiles> <smiles>[H][C@]12OC(=O)c3cc(O)c(OC)c(O)c3[C@]1([H])O[C@H](CO)[C@@H](O)[C@@H]2O</smiles> is Bergenin. It has the role of metabolite . It is also related to or classified as trihydroxybenzoic acid .


The molecule <smiles>C=1(F)C(C(=O)NC(=O)NC2=CC(Cl)=C(C(=C2)Cl)OC3=NC=C(C=C3Cl)C(F)(F)F)=C(F)C=CC1</smiles> <smiles>C=1(F)C(C(=O)NC(=O)NC2=CC(Cl)=C(C(=C2)Cl)OC3=NC=C(C=C3Cl)C(F)(F)F)=C(F)C=CC1</smiles> is chlorfluazuron. It is also related to or classified as dichlorobenzene  . It is also related to or classified as organochlorine insecticide , benzoylurea insecticide , organofluorine insecticide .


The molecule <smiles>CCOC(=O)CC1=CSC(=N1)NC(=O)CSC2=NC=NC3=C2C=NN3C4=CC=C(C=C4)OC</smiles> <smiles>CCOC(=O)CC1=CSC(=N1)NC(=O)CSC2=NC=NC3=C2C=NN3C4=CC=C(C=C4)OC</smiles> is 2-[2-[[2-[[1-(4-methoxyphenyl)-4-pyrazolo[3,4-d]pyrimidinyl]thio]-1-oxoethyl]amino]-4-thiazolyl]acetic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>CC1=NOC(C)=C1[C@@H](C2=CC3=CC(CC(N[C@H](C4=CC=C(C)C=C4C)C5=CC=CC=C5)=O)=CC=C3O2)O</smiles> <smiles>CC1=NOC(C)=C1[C@@H](C2=CC3=CC(CC(N[C@H](C4=CC=C(C)C=C4C)C5=CC=CC=C5)=O)=CC=C3O2)O</smiles> is tMP778 is a potent and selective RORgt inverse agonist. It is also related to or classified as organic molecular entity .


The molecule <smiles>C=1(C(=CC(=CC1)C=O)C(=O)O)O</smiles> <smiles>C=1(C(=CC(=CC1)C=O)C(=O)O)O</smiles> is A monohydroxybenzoic acid in which a benzoic acid nucleus is substituted at positions 2 and 5 by a formyl group and an hydroxy group  respectively. Its functional parent is salicylic acid .   It is also related to or classified as phenols  . It is also related to or classified as benzaldehydes , monohydroxybenzoic acid .


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is an amino tetrasaccharide comprising the sequence alpha-L-DeltaHexA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-alpha-L-IdoA-(1->4)-alpha-D-GlcNS(6S). It is an amino tetrasaccharide, a heparin tetrasaccharide and an oligosaccharide sulfate.


The molecule <smiles>O(C1C(C=2C(C3(C(C4(C(C(CC4)C(C(O)C(O)C=C(C)C)C)(CC3)C)C)CC2)C)CC1)(C)C)C5OC(C(O)C(O)C5O)COC6OC(C(O)C(O)C6O)CO</smiles> <smiles>O(C1C(C=2C(C3(C(C4(C(C(CC4)C(C(O)C(O)C=C(C)C)C)(CC3)C)C)CC2)C)CC1)(C)C)C5OC(C(O)C(O)C5O)COC6OC(C(O)C(O)C6O)CO</smiles> is Momordicoside D.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>O=C1O[C@@H](CC(=O)O[C@@H](CC(=O)O[C@@H](CC=2C=C(O)C=C(C2C(O[C@@H](CC(O[C@@H](CC=3C1=C(O)C=C(OC)C3)C)=O)C)=O)O)C)CO)C</smiles> <smiles>O=C1O[C@@H](CC(=O)O[C@@H](CC(=O)O[C@@H](CC=2C=C(O)C=C(C2C(O[C@@H](CC(O[C@@H](CC=3C1=C(O)C=C(OC)C3)C)=O)C)=O)O)C)CO)C</smiles> is Calcaride B. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


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-[(2R)-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>Cl.N([C@@H](CCCNC(N)=N)B(O)O)C(=O)[C@@H]1CCCN1C([C@@H](CC2=CC=CC=C2)NC(C)=O)=O</smiles> <smiles>Cl.N([C@@H](CCCNC(N)=N)B(O)O)C(=O)[C@@H]1CCCN1C([C@@H](CC2=CC=CC=C2)NC(C)=O)=O</smiles> is A hydrochloride resulting from the formal reaction of equimolar amounts of Ac-(D)Phe-Pro-boroArg-OH and hydrogen chloride. A thrombin (Factor IIa) inhibitor, thereby acting as an anticoagulant. It has the role of anticoagulant . It has the role of EC 3.4.21.5 (thrombin) inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)CO)O[C@@H]9[C@H]([C@@H](O[C@@H]([C@H]9O)CO)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)OCCN)O)O)O)O)O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)CO)O[C@@H]9[C@H]([C@@H](O[C@@H]([C@H]9O)CO)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)OCCN)O)O)O)O)O)O)O)O</smiles> is A glycoside that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucodiose branch at the 6-O-position of the nonaglucan central sugar unit and with a 2-aminoethoxy moiety at the reducing-end anomeric centre. Its functional parent is beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc . It is also related to or classified as glycoside  . It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>C1=NN(C(=O)C(=C1N)Cl)C(=O)/C(=C/C=C/C(=O)[O-])/[O-]</smiles> is a monocarboxylic acid anion arising from deprotonation of the carboxy and enol groups of 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one; major species at pH 7.3. It is a conjugate base of a 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one.


The molecule <smiles>S([C@@]1(SC)[C@@]2([C@]([C@]3([C@](F)([C@@H](O)C2)[C@@]4(C(CC3)=CC(=O)C=C4)C)[H])(CC1)[H])C)CC</smiles> <smiles>S([C@@]1(SC)[C@@]2([C@]([C@]3([C@](F)([C@@H](O)C2)[C@@]4(C(CC3)=CC(=O)C=C4)C)[H])(CC1)[H])C)CC</smiles> is Tipredane. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C(CCO)CC(=O)C(=O)O</smiles> is a hexanoic acid compound having an oxo substituent at the 2-position and a hydroxy substituent at the 6-position. It is a 2-oxo monocarboxylic acid and a 6-hydroxy monocarboxylic acid. It derives from a hexanoic acid.


The molecule <smiles>ClC=1C=2C(=O)C3=C(C4=C(O)C=5C(=O)C6=C([C@@H](O)C[C@@H]([C@@H]6O)O[C@H]7O[C@@H]([C@@H](O)[C@@H]([C@@H]7O)O)C)OC5C(=C4CC3)OC)C(C2C(=O)N(C1CCC)C)=O</smiles> <smiles>ClC=1C=2C(=O)C3=C(C4=C(O)C=5C(=O)C6=C([C@@H](O)C[C@@H]([C@@H]6O)O[C@H]7O[C@@H]([C@@H](O)[C@@H]([C@@H]7O)O)C)OC5C(=C4CC3)OC)C(C2C(=O)N(C1CCC)C)=O</smiles> is Kibdelone B rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>O=C(O[C@H]1[C@H](O[C@H](COC(=O)C)[C@H]([C@@H]1O)O)O[C@@H]2O[C@H]([C@H](O)[C@H]([C@@H]2O)O)CO)CCCCCCCCCCCCCCCCC</smiles> <smiles>O=C(O[C@H]1[C@H](O[C@H](COC(=O)C)[C@H]([C@@H]1O)O)O[C@@H]2O[C@H]([C@H](O)[C@H]([C@@H]2O)O)CO)CCCCCCCCCCCCCCCCC</smiles> is 6-0-acetyl2-0-octadecanoy 1-alpha ,alpha-D-trehalose. It is also related to or classified as fatty acid ester  .


The molecule <smiles>C12=CC=CC=C2C=CC(=C1C=O)O</smiles> <smiles>C12=CC=CC=C2C=CC(=C1C=O)O</smiles> is A member of the class of naphthaldehydes that is naphthalene-1-carbaldehyde substituted by a hydroxy group at position 2. Active core of sirtinol (CHEBI:73158). It is also related to or classified as naphthols , naphthaldehydes .


The molecule <smiles>CCCCNc1cc(cc(c1Oc1ccccc1)S(N)(=O)=O)C(O)=O</smiles> <smiles>CCCCNc1cc(cc(c1Oc1ccccc1)S(N)(=O)=O)C(O)=O</smiles> is A member of the class of benzoic acids that is 4-phenoxybenzoic acid in which the hydrogens ortho to the phenoxy group are substituted by butylamino and sulfamoyl groups. Bumetanide is a diuretic, and is used for treatment of oedema associated with congestive heart failure, hepatic and renal disease. It has the role of EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor . It has the role of diuretic .   It is also related to or classified as sulfonamide  . It is also related to or classified as benzoic acids , amino acid .


The molecule <smiles>CC(C)C1=C2N=C(N=C(N2N=C1)NCC3=CC=CC=C3N4C=CC=N4)OC5CCCNC5</smiles> is a pyrazolotriazine that is pyrazolo[1,5-a][1,3,5]triazine substituted by a piperidin-3-yloxy group, [2-(1H-pyrazol-1-yl)benzyl]nitrilo group and an isopropyl group at positions 2, 4 and 8 respectively. It is a potent and selective CDK7 inhibitor and exhibits antiviral activity. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an apoptosis inducer, an antineoplastic agent and an antiviral agent. It is a pyrazolotriazine, a member of pyrazoles, a member of piperidines, a secondary amino compound and an aromatic ether.


The molecule <smiles>C[N+](C)([O-])C</smiles> <smiles>C[N+](C)([O-])C</smiles> is A tertiary amine oxide resulting from the oxidation of the amino group of trimethylamine. It has the role of metabolite . It has the role of osmolyte . It has the role of Escherichia coli metabolite . Its functional parent is trimethylamine . It is also related to or classified as tertiary amine oxide  .


The molecule <smiles>CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(O)=O</smiles> <smiles>CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(O)=O</smiles> is Butoctamide hydrogen succinate.  It is also related to or classified as secondary carboxamide  . It is also related to or classified as hemisuccinate , dicarboxylic acid monoester .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[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)NC3CCCCC3)[C@H](C)CO)C)CNC</smiles> is 1-cyclohexyl-3-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C(COC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O)OC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O)OC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O</smiles> <smiles>C(C(COC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O)OC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O)OC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O</smiles> is A triglyceride formed by acylation of the three hydroxy groups of glycerol with ricinoleic acid, ((9Z,12R)-12-hydroxydec-9-enoic acid). It is the main constituent of castor oil. Its functional parent is ricinoleic acid . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as triglyceride  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>CC(C)CC(=O)NCC(O)=O</smiles> <smiles>CC(C)CC(=O)NCC(O)=O</smiles> is an N-acylglycine in which the acyl group is specified as isovaleryl. It has the role of human urinary metabolite . It is a conjugate acid of N-isovalerylglycinate . It is also related to or classified as N-acylglycine  .


The molecule <smiles>COC1=C(C=CC(=C1)CCC(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O</smiles> is a beta-diketone that is curcumin in which one of the double bonds has been reduced to a single bond. It has a role as a metabolite. It is a polyphenol, a beta-diketone, an enone and a diarylheptanoid. It derives from a curcumin.


The molecule <smiles>CCSC1=NN2C(N1C1=CC=CC=C1)=C(C#N)C(N)=C(C#N)C2=O</smiles> <smiles>CCSC1=NN2C(N1C1=CC=CC=C1)=C(C#N)C(N)=C(C#N)C2=O</smiles> is A member of the class of triazolopyridines that is [1,2,4]triazolo[1,5-a]pyridin-5(1H)-one substituted by phenyl, ethylsulfanediyl, cyano, amino and cyano groups at positions 1, 2, 6, 7 and 8, respectively. It has the role of geroprotector . It has the role of antioxidant . It is also related to or classified as organic sulfide  .     It is also related to or classified as dinitrile  . It is also related to or classified as benzenes , aromatic amine , triazolopyridine , primary amino compound .


The molecule <smiles>C[C@@]1(C[C@]2([C@H](CC(=O)O2)OO1)C)CCCCCCCCCCCCC3=CC=CC=C3</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.


The molecule <smiles>[H]C(=O)CC1CC=C(C)C1(C)C</smiles> <smiles>[H]C(=O)CC1CC=C(C)C1(C)C</smiles> is an aldehyde that is acetaldehyde in which one of the methyl hydrogens is substituted by a 2,2,3-trimethylcyclopent-3-en-1-yl group. It is a constituent of the essential oil extracted from Angasomyrtus salina. It has the role of fragrance . It has the role of plant metabolite . Its functional parent is acetaldehyde .  It is also related to or classified as alpha-CH2-containing aldehyde  . It is also related to or classified as monocyclic compound .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> is (KDO)2-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3. It is also related to or classified as a (Kdo)2-lipid IVA(6-)  . It is also related to or classified as lipid IVA oxoanion .


The molecule <smiles>[Te]</smiles> <smiles>[Te]</smiles> is tellurium atom.  It is also related to or classified as chalcogen  . It is also related to or classified as metalloid atom .


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)C3CCCCC3</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)C3CCCCC3</smiles> is N-[[(3R,9R,10S)-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-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(NCC1(C2=NC(C3=CC=CC=C3)=CS2)CCOCC1)C4=CC=CC(C5=NOC(C(F)(F)F)=N5)=C4</smiles> <smiles>O=C(NCC1(C2=NC(C3=CC=CC=C3)=CS2)CCOCC1)C4=CC=CC(C5=NOC(C(F)(F)F)=N5)=C4</smiles> is tMP269 is a novel and selective class IIa histone deacetylase (HDAC) inhibitor. It is also related to or classified as organic molecular entity .


The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])[C@H](O)[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)C[C@@H](O)[C@H](O)C2</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])[C@H](O)[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)C[C@@H](O)[C@H](O)C2</smiles> is digitogenin. It has the role of plant metabolite . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 2alpha-hydroxy steroid , 15beta-hydroxy steroid .


The molecule <smiles>C12=NC=C(N=C2C(=NC(=N1)N)N)C=O</smiles> <smiles>C12=NC=C(N=C2C(=NC(=N1)N)N)C=O</smiles> is A member of the class of pteridines that is pteridine in which the hydrogens at positions 2 and 4 are replaced by amino groups, whilst that at position 6 is replaced by a carbaldehyde group. It is also related to or classified as pteridines , heteroarenecarbaldehyde , primary amino compound .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C)[C@H](C)CO</smiles> is N-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>CN1C=NC=C1C2=C(C(=O)NC2=O)C3=CNC4=C3C=CC(=C4)Br</smiles> is a member of indoles, a member of maleimides and a member of pyrroles. It has a role as a metabolite.


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@@H](O)CCC=2C=CC=CC2)C/C=C/CCCC(=O)NCC)O</smiles> <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@@H](O)CCC=2C=CC=CC2)C/C=C/CCCC(=O)NCC)O</smiles> is 5-trans-17-phenyl trinor Prostaglandin F2alpha ethyl amide. It is also related to or classified as prostanoid  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[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)NC3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9R,10S)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1C2=C(O)C3=C(C[C@](O)(C)O[C@@H]3CCC)C=C2C(=O)C=C1[C@H]4OC(CO)[C@H]([C@H]4O)O</smiles> <smiles>O=C1C2=C(O)C3=C(C[C@](O)(C)O[C@@H]3CCC)C=C2C(=O)C=C1[C@H]4OC(CO)[C@H]([C@H]4O)O</smiles> is Exfoliamycin. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>C(CNC(=O)CC(C)C)(=O)[O-]</smiles> <smiles>C(CNC(=O)CC(C)C)(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of N-isovalerylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human urinary metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as N-acylglycinate  .


The molecule <smiles>COC(=O)C1=CC=CC=C1S(=O)(=O)N</smiles> is a benzoate ester that is methyl benzoate substituted by a sulfamoyl group at position 2. It is a metabolite of the herbicide metsulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is a benzoate ester, a sulfonamide and a methyl ester.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C(O)=C(C=C2)C(=O)/C=C/C3=CC(OC)=C(OC)C=C3)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C(O)=C(C=C2)C(=O)/C=C/C3=CC(OC)=C(OC)C=C3)CO</smiles> is Okanin 3,4,3'-trimethyl ether 4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>Cl.CNCC1=CC=C(C=C1)C1=CC2=CC(F)=CC(C(N)=O)=C2O1</smiles> <smiles>Cl.CNCC1=CC=C(C=C1)C1=CC2=CC(F)=CC(C(N)=O)=C2O1</smiles> is the hydrochloride salt of mefuparib. It is a potent poly(ADP-ribose) polymerase inhibitor which exhibits strong anticancer activity and also inhibits SARS-CoV-2 in cell culture. It has the role of anticoronaviral agent . It has the role of antineoplastic agent . It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as hydrochloride .


The molecule <smiles>COC1=CC=CC(=C1)[N+](=O)[O-]</smiles> is a member of the class of 3-nitroanisoles that is anisole in which one of the hydrogens meta to the methoxy group is replaced by a nitro group.


The molecule <smiles>CCNC(C)Cc1cccc(c1)C(F)(F)F</smiles> <smiles>CCNC(C)Cc1cccc(c1)C(F)(F)F</smiles> is A  secondary amino compound that is 1-phenyl-propan-2-amine in which one of the meta-hydrogens is substituted by trifluoromethyl, and one of the hydrogens attached to the nitrogen is substituted by an ethyl group. It binds to the serotonin reuptake pump, causing inhbition of serotonin uptake and release of serotonin. The resulting increased levels of serotonin lead to greater serotonin receptor activation which in turn lead to enhancement of serotoninergic transmission in the centres of feeding behavior located in the hypothalamus. This suppresses the appetite for carbohydrates. Fenfluramine was used as the hydrochloride for treatment of diabetes and obesity. It was withdrawn worldwide after reports of heart valve disease and pulmonary hypertension. It has the role of serotonergic agonist . It has the role of appetite depressant . It has the role of serotonin uptake inhibitor . It is also related to or classified as secondary amino compound , (trifluoromethyl)benzenes .


The molecule <smiles>[Pr]</smiles> <smiles>[Pr]</smiles> is praseodymium atom. It is also related to or classified as lanthanoid atom  . It is also related to or classified as f-block element atom .


The molecule <smiles>CN1CCN(CC1)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12</smiles> <smiles>CN1CCN(CC1)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12</smiles> is pirenzepine. It has the role of muscarinic antagonist . It has the role of anti-ulcer drug . It has the role of antispasmodic drug . It is also related to or classified as pyridobenzodiazepine .


The molecule <smiles>O=C(O[C@@H](CO)CC(=O)O)C1=C(O)C=C(O)C=C1C[C@H](OC(=O)C[C@H](OC(=O)C[C@@H](O)C)C)C</smiles> <smiles>O=C(O[C@@H](CO)CC(=O)O)C1=C(O)C=C(O)C=C1C[C@H](OC(=O)C[C@H](OC(=O)C[C@@H](O)C)C)C</smiles> is Talapolyester A. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


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)icosatrienoate that is the conjugate base of 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as epoxy(hydroxy)icosatrienoate .


The molecule <smiles>C1=CC=C2C(=C1)C(=C[NH+]2)C[C@@H](C(=O)O)N</smiles> is a tryptophanyl radical cation. It derives from a L-tryptophan. It is a conjugate acid of a L-tryptophanyl radical. It is an enantiomer of a D-tryptophanyl radical cation.


The molecule <smiles>O=C([O-])[C@@]12CC[C@]3([C@@]4(CC[C@]5([C@]([C@H](CC[C@@]5([C@]4(CC=C3[C@@]1(CC(C)(C)CC2)[H])[H])C)O)(C)C([O-])=O)[H])C)C</smiles> <smiles>O=C([O-])[C@@]12CC[C@]3([C@@]4(CC[C@]5([C@]([C@H](CC[C@@]5([C@]4(CC=C3[C@@]1(CC(C)(C)CC2)[H])[H])C)O)(C)C([O-])=O)[H])C)C</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of gypsogenic acid; major species at pH 7.3. It is also related to or classified as isoprenoid  . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CC1=CSC2=NC=NC(=C12)NC3CCN(CC3)CC4=CC=CC=C4</smiles> <smiles>CC1=CSC2=NC=NC(=C12)NC3CCN(CC3)CC4=CC=CC=C4</smiles> is 5-methyl-N-[1-(phenylmethyl)-4-piperidinyl]-4-thieno[2,3-d]pyrimidinamine. It is also related to or classified as thienopyrimidine  . It is also related to or classified as piperidines .


The molecule <smiles>CC(C)C(=O)NCC(O)=O</smiles> <smiles>CC(C)C(=O)NCC(O)=O</smiles> is an N-acylglycine in which the acyl group is specified as isobutryl. It has the role of human urinary metabolite . It is a conjugate acid of N-isobutyrylglycinate . It is also related to or classified as N-acylglycine  .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NCC3=O)CO)O</smiles> is a coformycin that is dehydrocoformycin with the hydroxy group at position 2 replaced with a hydrogen. It derives from a dehydrocoformycin.


The molecule <smiles>C[C@H](CC([O-])=O)[N+]#[C-]</smiles> <smiles>C[C@H](CC([O-])=O)[N+]#[C-]</smiles> is (3R)-3-isocyanylbutanoate. It is also related to or classified as (3R)-3-isocyanyl-fatty acid anion  . It is also related to or classified as isocyanide  .


The molecule <smiles>C1(C(=O)OCC)(CCN(CC1)C)C2=CC=CC=C2.Cl</smiles> <smiles>C1(C(=O)OCC)(CCN(CC1)C)C2=CC=CC=C2.Cl</smiles> is the hydrochloride salt of pethidine. An analgesic used for the treatment of postoperative and labour pain. It has the role of opioid analgesic . It has the role of antispasmodic drug . It has the role of mu-opioid receptor agonist . It has the role of kappa-opioid receptor agonist . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[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)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 1-[(3R,9R,10R)-12-[(2R)-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]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=C(N=C1)C2=N[C@@](C(=O)N2)(C)C(C)C)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazapic. It is a conjugate base of a (S)-imazapic. It is an enantiomer of a (R)-imazapic(1-).


The molecule <smiles>COC1=CC=C(CC=C)C=C1</smiles> <smiles>COC1=CC=C(CC=C)C=C1</smiles> is A phenylpropanoid that is chavicol in which the hydroxy group is replaced by a methoxy group. It has the role of insect attractant . It has the role of flavouring agent . It has the role of genotoxin . It has the role of carcinogenic agent . It has the role of plant metabolite . Its functional parent is chavicol . It is also related to or classified as alkenylbenzene , monomethoxybenzene , phenylpropanoid .


The molecule <smiles>N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A 2-amino-2-deoxy-D-glucopyranose that is D-glucosamine having a beta-configuration at the anomeric position. It has the role of plant metabolite . Its functional parent is beta-D-glucose . It is also related to or classified as 2-amino-2-deoxy-D-glucopyranose  .


The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)C6(C)C)[H])[H])C</smiles> <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)C6(C)C)[H])[H])C</smiles> is mogroside IIIX. It has the role of plant metabolite . Its functional parent is Mogroside II-E .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as mogroside .


The molecule <smiles>[H][C@@]12O[C@]3(CC[C@@H](C)CO3)[C@@H](C)[C@]1([H])[C@@]1(C)CC[C@@]3([H])[C@@]([H])(CC[C@@]4([H])C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]34C)[C@]1([H])[C@@H]2O</smiles> <smiles>[H][C@@]12O[C@]3(CC[C@@H](C)CO3)[C@@H](C)[C@]1([H])[C@@]1(C)CC[C@@]3([H])[C@@]([H])(CC[C@@]4([H])C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]34C)[C@]1([H])[C@@H]2O</smiles> is A spirostanyl glycoside that is digitogenin in which the 3-hydroxy group is substituted by a beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl group. It is a steroidal saponin isolated from the foxglove plant, Digitalis purpurea. It is used extensively as a mild non-ionic detergent for extracting proteins from membranes for structure and function studies. It has the role of detergent . It has the role of plant metabolite . Its functional parent is digitogenin . It is also related to or classified as spirostanyl glycoside , pentasaccharide derivative .


The molecule <smiles>C=1(C=CC(=CC1C=O)OC)O</smiles> <smiles>C=1(C=CC(=CC1C=O)OC)O</smiles> is A member of the class of benzaldehydes carrying hydroxy and methoxy substituents at positions 2 and 5 respectively. Its functional parent is salicylaldehyde .   It is also related to or classified as phenols  . It is also related to or classified as benzaldehydes , monomethoxybenzene .


The molecule <smiles>COC1=C(C=C2C3=CC(=C(C(=C3OC2=C1)OC)OC)O)O</smiles> is a member of the class of dibenzofurans that is dibenzofuran substituted by methoxy groups at positions 3, 4 and 7 and hydroxy groups at positions 2 and 8. It has a role as a plant metabolite. It is a member of dibenzofurans, an aromatic ether and a polyphenol. It derives from a hydride of a dibenzofuran.


The molecule <smiles>CC(C)C(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(NC1=O)=NO</smiles> <smiles>CC(C)C(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(NC1=O)=NO</smiles> is A nucleoside analogue that is N(4)-hydroxycytidine in which the 5'-hydroxy group is replaced by a (2-methylpropanoyl)oxy group. It is the prodrug of the active antiviral ribonucleoside analog N(4)-hydroxycytidine (EIDD-1931), has activity against a number of RNA viruses including SARS-CoV-2, MERS-CoV, and seasonal and pandemic influenza viruses. It is currently in phase III trials for the treatment of patients with COVID-19. It has the role of anticoronaviral agent . It has the role of antiviral drug . It has the role of prodrug . Its functional parent is N(4)-hydroxycytidine . It is also related to or classified as ketoxime  . It is also related to or classified as isopropyl ester  . It is also related to or classified as nucleoside analogue .


The molecule <smiles>O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A D-glucopyranose 6-phosphate in which the anomeric centre has beta-configuration. It has the role of epitope . It has the role of mouse metabolite . Its functional parent is beta-D-glucose . It is a conjugate acid of beta-D-glucose 6-phosphate(2-) . It is also related to or classified as D-glucopyranose 6-phosphate  .


The molecule <smiles>O=C(N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)[C@H]1N=C(C2=C(O)C=CC=C2)OC1)/C=C\CCCCCCCCCCC</smiles> <smiles>O=C(N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)[C@H]1N=C(C2=C(O)C=CC=C2)OC1)/C=C\CCCCCCCCCCC</smiles> is Nocardichelin B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1C[C@]2([C@]([C@]([C@H]1O)(C)C=O)(CC[C@@]3([C@@]2(CC=C4[C@]3(CC[C@@]5([C@]4(CC(CC5)(C)C)[H])C([O-])=O)C)[H])C)[H])C</smiles> <smiles>C1C[C@]2([C@]([C@]([C@H]1O)(C)C=O)(CC[C@@]3([C@@]2(CC=C4[C@]3(CC[C@@]5([C@]4(CC(CC5)(C)C)[H])C([O-])=O)C)[H])C)[H])C</smiles> is A monocarboxylic acid anion that is the conjugate base of gypsogenin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C(CNC(=O)C(C)C)(=O)[O-]</smiles> <smiles>C(CNC(=O)C(C)C)(=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 the role of human urinary metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as N-acylglycinate  .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCCCCC#C[C@H](C(=O)O)OS(=O)(=O)O</smiles> is a carboxyalkyl sulfate that is tetracos-17-en-3-ynoic acid substituted by a sulfooxy group at position 2 (the 2R,17Z stereoisomer). It is a conjugate acid of a callysponginol sulfate A(1-).


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is an alpha-D-Glcp-(1->4)-D-Galp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is alpha-D-glucose . Its functional parent is beta-D-galactose . It is also related to or classified as alpha-D-Glcp-(1->4)-D-Galp  .


The molecule <smiles>C(C(=O)C(=O)O)O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a hydroxy group. It is an intermediate involved in the glycine and serine metabolism. It has a role as a human metabolite and an Escherichia coli metabolite. It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid and a primary alpha-hydroxy ketone. It derives from a pyruvic acid. It is a conjugate acid of a 3-hydroxypyruvate.


The molecule <smiles>C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of desmethylnaproxen, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a drug metabolite, a human blood serum metabolite and a human urinary metabolite. It is a conjugate base of a desmethylnaproxen.


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC([O-])=O)C([O-])=O</smiles> is the conjugate base of L-gamma-glutamyl-L-cysteinyl-beta-alanine having an anionic carboxy terminus and a zwitterionic gamma-glutamyl residue; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>OC[C@H]1O[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the beta-anomer of D-glucose 1-phosphate. Its functional parent is beta-D-glucose . It is a conjugate acid of beta-D-glucose 1-phosphate(2-) . It is also related to or classified as D-glucopyranose 1-phosphate  .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> is diginatin. Its functional parent is diginatigenin . It is also related to or classified as cardenolide glycoside .


The molecule <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([S-])=O)C(=O)OP(OC[C@H]3O[C@@H](N4C=5N=CN=C(N)C5N=C4)[C@@H]([C@@H]3O)O)(=O)[O-])[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]</smiles> <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([S-])=O)C(=O)OP(OC[C@H]3O[C@@H](N4C=5N=CN=C(N)C5N=C4)[C@@H]([C@@H]3O)O)(=O)[O-])[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the sulfanylcarbonyl and phosphate OH groups of 1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/C[C@@H](C[C@@H](/C=C/C3=O)O)CO)\\C)C=C1C)CC(C)C</smiles> is a cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has a role as a metabolite, an antineoplastic agent and an antimicrobial agent. It is a cytochalasin, a macrocycle and an organic heterotricyclic compound.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)[O-])O</smiles> is pentaanion of 3-oxoadipyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 3-oxoadipyl-CoA.


The molecule <smiles>C1C[C@]2([C@]([C@]([C@H]1O)(C)CO)(CC[C@@]3([C@@]2(CC=C4[C@]3(CC[C@@]5([C@]4(CC(CC5)(C)C)[H])C([O-])=O)C)[H])C)[H])C</smiles> <smiles>C1C[C@]2([C@]([C@]([C@H]1O)(C)CO)(CC[C@@]3([C@@]2(CC=C4[C@]3(CC[C@@]5([C@]4(CC(CC5)(C)C)[H])C([O-])=O)C)[H])C)[H])C</smiles> is A monocarboxylic acid anion that is the conjugate base of hederagenin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>Cn1cncc1CC(N)C(O)=O</smiles> <smiles>Cn1cncc1CC(N)C(O)=O</smiles> is A methylhistidine in which the methyl group is located at N-3. It has the role of human metabolite . It is also related to or classified as methylhistidine , non-proteinogenic alpha-amino acid .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=S)[nH]c1=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=S)[nH]c1=O</smiles> is A thiouridine in which the oxygen replaced by sulfur is that at C-4. It has the role of antimetabolite . It has the role of affinity label . It is also related to or classified as thiouridine , nucleoside analogue .


The molecule <smiles>CC(C)C(CCC(C)CC(=O)O)O</smiles> is a hydroxy fatty acid that consists of caprylic acid bearing two additional methyl substituents at positions 3 and 7 as well as a hydroxy substituent at position 6. It derives from an octanoic acid. It is a conjugate acid of a 6-hydroxy-3,7-dimethyloctanoate.


The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=CC=4OC(C=CC34)(C)C)C5=CC=C(OC)C=C5)C</smiles> <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=CC=4OC(C=CC34)(C)C)C5=CC=C(OC)C=C5)C</smiles> is 6'',6''-Dimethylpyraono[2'',3'':7,8]kaempferol 4'-methyl ether 3-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCC[C@@H](C(=O)O)N[C@H](C)C(=O)O</smiles> is the (2S)-2-[(R)-1-carboxyethylamino] derivative of pentanoic acid. It derives from a valeric acid. It is a conjugate acid of a (2S)-2-[(R)-1-carboxyethylamino]pentanoate and a (2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate.


The molecule <smiles>C12=C(N=CC=C1C(O)=O)C=CC=C2</smiles> <smiles>C12=C(N=CC=C1C(O)=O)C=CC=C2</smiles> is quinoline-4-carboxylic acid. It is a conjugate acid of quinoline-4-carboxylate . It is also related to or classified as quinolinemonocarboxylic acid .


The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is d-Glucopyranose with beta configuration at the anomeric centre. It has the role of epitope . It has the role of mouse metabolite . It is also related to or classified as D-glucopyranose  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is a branched amino heptasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an alpha-D-mannose residue. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C(CCC(CC(=O)O)=O)CCCC</smiles> <smiles>C(CCC(CC(=O)O)=O)CCCC</smiles> is an oxo fatty acid that is the 3-oxo derivative of decanoic acid. Its functional parent is decanoic acid . It is a conjugate acid of 3-oxodecanoate . It is also related to or classified as 3-oxo fatty acid .


The molecule <smiles>OC(=O)c1cccc(n1)C(O)=O</smiles> <smiles>OC(=O)c1cccc(n1)C(O)=O</smiles> is A pyridinedicarboxylic acid carrying two carboxy groups at positions 2 and 6. It has the role of bacterial metabolite . It is a conjugate acid of dipicolinate(1-) . It is also related to or classified as pyridinedicarboxylic 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)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-[[(3S,9S,10S)-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>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C)[C@H](C)CO</smiles> is N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>[O-]C(=O)C([NH3+])CC=1N(C=NC1)C</smiles> <smiles>[O-]C(=O)C([NH3+])CC=1N(C=NC1)C</smiles> is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-methylhistidine; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as alpha-amino-acid zwitterion  .


The molecule <smiles>CCCCCCCCCCCCC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxytetradecanoyl-CoA; major species at pH 7.3. It derives from a myristoyl-CoA(4-). It is a conjugate base of a 2-hydroxytetradecanoyl-CoA.


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=CC4=CC=CC=C43</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=CC4=CC=CC=C43</smiles> is 1-[[(3S,9S,10S)-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-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S([C@@]1(NC(=O)[C@@H](SC)NC1=O)CC2=CC=C(OCC=C(C)C)C=C2)C</smiles> <smiles>S([C@@]1(NC(=O)[C@@H](SC)NC1=O)CC2=CC=C(OCC=C(C)C)C=C2)C</smiles> is Sch 54796. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C/C=C/C=C/C=C/C1=CC2=CC(=O)[C@](C(=O)C23C(O1)O3)(C)OC(=O)C[C@H](C)O</smiles> is an azaphilone that is 7,8-dihydro-6H-oxireno[j]isochromene substituted by a hepta-1,3,5-trien-1-yl group at position 3, a [3-hydroxybutanoyl]oxy group at position 7, a methyl group at position 7 and oxo groups at positions 6 and 8 respectively (the 3S,7S stereoisomer). A fungal metabolite, it is isolated from the fermentation broth of Penicillium solitum strain CT2108 and exhibits inhibitory activity against fatty acid synthase as well as fungicidal activity. It has a role as an antimicrobial agent, an antifungal agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor and a Penicillium metabolite. It is an azaphilone, an epoxide, a carboxylic ester, a secondary alcohol, an enone and an organic heterotricyclic compound.


The molecule <smiles>C1=C2C(=CC=C1)SC(=C2)C(=O)NC3=C(C=CC=C3)C(=O)NC4C(NCCCC4)=O</smiles> <smiles>C1=C2C(=CC=C1)SC(=C2)C(=O)NC3=C(C=CC=C3)C(=O)NC4C(NCCCC4)=O</smiles> is A secondary carboxamide that is anthranilic acid in which the carboxy group has undergone condensation with the primary amino group of alpha-amino-epsilon-caprolactam, while the aryl-amino group has undergone condensation with the carboxy group of 1-benzothiophene-2-carboxylic acid. It is a selective, non-competitive antagonist of tropomyosin receptor kinase B (TrkB, also known as tyrosine receptor kinase B). It has the role of antidepressant . It has the role of anxiolytic drug . It has the role of tropomyosin-related kinase B receptor antagonist . Its functional parent is 2-aminohexano-6-lactam . Its functional parent is anthranilic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as caprolactams , 1-benzothiophenes .


The molecule <smiles>CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC</smiles> <smiles>CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC</smiles> is A vinca alkaloid with a norvinblastine skeleton. It has the role of antineoplastic agent . It has the role of photosensitizing agent . It is also related to or classified as methyl ester  .     It is also related to or classified as acetate ester  . It is also related to or classified as vinca alkaloid , ring assembly , organic heterotetracyclic compound , organic heteropentacyclic compound .


The molecule <smiles>O(O)[C@H](CCCCCC/C=C\C/C=C(/O)\C/C=C\CC)C(O)=O</smiles> <smiles>O(O)[C@H](CCCCCC/C=C\C/C=C(/O)\C/C=C\CC)C(O)=O</smiles> is 2R-HpOTrE. It is also related to or classified as hydroperoxy polyunsaturated fatty acid  . It is also related to or classified as octadecatrienoic acid .


The molecule <smiles>C\C(C(O)=O)=C(/C)C(O)=O</smiles> <smiles>C\C(C(O)=O)=C(/C)C(O)=O</smiles> is A dicarboxylic acid that is maleic acid in which each of the hydrogens that is attached to a carbon atom is substituted by a methyl group. Its functional parent is maleic acid . It is a conjugate acid of dimethylmaleate(2-) . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>OS(O)(=O)=O.[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC</smiles> <smiles>OS(O)(=O)=O.[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC</smiles> is vindesine sulfate. It has the role of antineoplastic agent . Its functional parent is vindesine . It is also related to or classified as alkaloid sulfate salt .


The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> is N-[(2R,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C</smiles> is 5beta-cholestane-3alpha,7alpha-diol. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  .


The molecule <smiles>C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1</smiles> <smiles>C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1</smiles> is dextroamphetamine in which the the hydrogens attached to the amino group are substituted by a methyl and a benzyl group. A sympathomimetic agent with properties similar to dextroamphetamine, it is used as its hydrochloride salt in the treatment of obesity. It has the role of sympathomimetic agent . It has the role of adrenergic uptake inhibitor . It has the role of appetite depressant . It has the role of dopamine uptake inhibitor . It is also related to or classified as tertiary amine  . It is also related to or classified as amphetamines .


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)C</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)C</smiles> is N-[[(3S,9R,10S)-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-methylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)NC1=CC=CC=C1</smiles> is a fatty amide conjugate of linoleic acid and aniline. It is an anilide and a fatty amide. It derives from a linoleic acid.


The molecule <smiles>O=C1OC(=O)C2CC=CCC12</smiles> <smiles>O=C1OC(=O)C2CC=CCC12</smiles> is A cyclic dicarboxylic anhydride that is 1,3,3a,4,7,7a-hexahydro-2-benzofuran carrying oxo groups at positions 1 and 3. It is also related to or classified as cyclic dicarboxylic anhydride , tetrahydrofurandione .


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=C(C=C3)F</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=C(C=C3)F</smiles> is N-[[(3R,9R,10S)-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]-4-fluoro-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S([C@@]12C(=O)C3=C(C(O)=CC(=C3)OC)C([C@@]1(O)[C@H](O[C@@H](C2)CC(=O)N)CCC)=O)[C@@]45C(=O)C6=C(C(O)=CC(=C6)OC)C([C@@]4(O)[C@H](O[C@@H](C5)CC(=O)N)CCC)=O</smiles> <smiles>S([C@@]12C(=O)C3=C(C(O)=CC(=C3)OC)C([C@@]1(O)[C@H](O[C@@H](C2)CC(=O)N)CCC)=O)[C@@]45C(=O)C6=C(C(O)=CC(=C6)OC)C([C@@]4(O)[C@H](O[C@@H](C5)CC(=O)N)CCC)=O</smiles> is Hypogeamicin A. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>C1=C2C(=C(C(=C1)O)O)OC(=CC2=O)C=3C=CC=CC3</smiles> <smiles>C1=C2C(=C(C(=C1)O)O)OC(=CC2=O)C=3C=CC=CC3</smiles> is A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A naturally occurring flavonoid produced by several plants, including the weed Tridax procumbens (coalbuttons or tridax daisy) and the tree Godmania aesculifolia, In animal models, it has shown efficacy against several diseases of the nervous system, including Alzheimer's, Parkinson's, and Huntington's. It has the role of tropomyosin-related kinase B receptor agonist . It has the role of antioxidant . It has the role of antidepressant . It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>Cn1cnc(CC(N)C(O)=O)c1</smiles> <smiles>Cn1cnc(CC(N)C(O)=O)c1</smiles> is A methylhistidine in which the methyl group is located at N-1. It has the role of human urinary metabolite . It is also related to or classified as methylhistidine , non-proteinogenic alpha-amino acid .


The molecule <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a mannose phosphate consisting of beta-D-mannose having a (4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl)phosphate group at position 1. It is a mannose phosphate and a beta-D-mannosyl 4,8,12,16,20-pentamethylheptacosyl phosphate. It is a conjugate acid of a beta-D-mannosyl C32-phosphomycoketide(1-).


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)Cl)[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)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CNC</smiles> is 4-chloro-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O[C@H](CO)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O</smiles> is a 2-acyl-3-(beta-D-galactosyl)-sn-glycerol in which the acyl group at the 2 position is specified as (7Z,10Z,13Z)-hexadecatrienoyl. It derives from an all-cis-7,10,13-hexadecatrienoic acid.


The molecule <smiles>O1C(C=2C(OC)=CC(OC)=C(OC)C2)=C(OC)C(=O)C=3C1=CC(OC)=CC3O</smiles> <smiles>O1C(C=2C(OC)=CC(OC)=C(OC)C2)=C(OC)C(=O)C=3C1=CC(OC)=CC3O</smiles> is 5-Hydroxy-3,7,2',4',5'-pentamethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=CC2O)C3=CC(OC)=C(OCC=C(C)C)C=C3</smiles> <smiles>O1C(CC(=O)C=2C1=CC(OC)=CC2O)C3=CC(OC)=C(OCC=C(C)C)C=C3</smiles> is Eriodictyol 7,3'-dimethyl ether 4'-prenyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([O-])=O)C(=O)OP(OC[C@H]3O[C@@H](N4C=5N=CN=C(N)C5N=C4)[C@@H]([C@@H]3O)O)(=O)[O-])[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]</smiles> <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([O-])=O)C(=O)OP(OC[C@H]3O[C@@H](N4C=5N=CN=C(N)C5N=C4)[C@@H]([C@@H]3O)O)(=O)[O-])[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> <smiles>CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> is A racemate composed of equimolar amounts of dextrobupivacaine(1+) and levobupivacaine(1+). It is a conjugate acid of bupivacaine . It is also related to or classified as racemate .


The molecule <smiles>CCCCCC/C=C/CCCC(=O)O</smiles> is a dodecenoic acid having its double bond in the 5-position. It has a role as a human metabolite. It is a conjugate acid of a 5-dodecenoate.


The molecule <smiles>[C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC([2H])([2H])[2H])OC(CCCCCCCCCCCCCCC([2H])([2H])[2H])=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O</smiles> <smiles>[C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC([2H])([2H])[2H])OC(CCCCCCCCCCCCCCC([2H])([2H])[2H])=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O</smiles> is A deuterated compound that is 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both palmitoyl-16,16,16-d3 ([16,16,16-(2)H3]palmitoyl). A synthetic isotopically labelled acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae. It is also related to or classified as 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol  . It is also related to or classified as deuterated compound .


The molecule <smiles>[H][C@@]12CC[C@H](C(C)C)[C@@]1(C)C\C=C(C)/C1=CC[C@@H](C)[C@@]1([H])C2</smiles> <smiles>[H][C@@]12CC[C@H](C(C)C)[C@@]1(C)C\C=C(C)/C1=CC[C@@H](C)[C@@]1([H])C2</smiles> is A diterpene produced by a diterpene synthase from Streptomyces collinus. It has the role of bacterial metabolite . It is also related to or classified as diterpene  . It is also related to or classified as polycyclic olefin , carbotricyclic compound .


The molecule <smiles>[H+].[H+].O.O.[Cl-].[Cl-].CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O</smiles> <smiles>[H+].[H+].O.O.[Cl-].[Cl-].CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O</smiles> is amodiaquine hydrochloride. It has the role of anticoronaviral agent . It is also related to or classified as hydrochloride .


The molecule <smiles>COC1=CC=C(C=C1)CNC(=O)C(C2=CC=CS2)N(C3CC3)C(=O)C4=CSN=N4</smiles> <smiles>COC1=CC=C(C=C1)CNC(=O)C(C2=CC=CS2)N(C3CC3)C(=O)C4=CSN=N4</smiles> is N-cyclopropyl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-4-thiadiazolecarboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@]12CCC(=C)[C@@H](C1)[C@]3([C@@]2(CCC3)C)C</smiles> <smiles>C[C@@]12CCC(=C)[C@@H](C1)[C@]3([C@@]2(CCC3)C)C</smiles> is (+)-beta-barbatene. It is also related to or classified as sesquiterpene  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>[O-]C(=O)CC1(OC(=O)C=C1)S([O-])(=O)=O</smiles> <smiles>[O-]C(=O)CC1(OC(=O)C=C1)S([O-])(=O)=O</smiles> is (5-oxo-2-sulfonato-2,5-dihydrofuran-2-yl)acetate. Its functional parent is acetate . It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as butenolide  .


The molecule <smiles>[O-]C(=O)C([NH3+])CC=1N=CN(C1)C</smiles> <smiles>[O-]C(=O)C([NH3+])CC=1N=CN(C1)C</smiles> is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 1-methylhistidine; major species at pH 7.3. It has the role of human urinary metabolite . It is also related to or classified as alpha-amino-acid zwitterion  .


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


The molecule <smiles>C1CCN(C1)C(=S)S</smiles> is a member of the class of dithiocarbamic acids that is the N-dithiocarboxy derivative of pyrrolidine. It has a role as an anticonvulsant, a neuroprotective agent, a radical scavenger, an antineoplastic agent and a NF-kappaB inhibitor. It is a member of pyrrolidines and a member of dithiocarbamic acids.


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine betaine where the alkyl and the acyl groups at position 1 and 2 are octadecyl and palmitoyl respectively. It derives from a 1-O-octadecyl-sn-glycero-3-phosphocholine and a hexadecanoic acid.


The molecule <smiles>CC(CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)OC(=O)C)OC(=O)C)C3=CC=C(C=C3)O)OC(=O)CCC4=CC=CC=C4)O</smiles> is a para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy groups at positions 5' and 6', hydroxy groups at positions 4 and 4'', a (3-phenylpropanoyl)oxy group at position 3' and a (3-hydroxybutanoyl)oxy group at position 2'. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity It has a role as a metabolite and a radical scavenger. It is an acetate ester, a member of phenols and a para-terphenyl. It derives from a 3-hydroxybutyric acid. It derives from a hydride of a 1,4-diphenylbenzene.


The molecule <smiles>CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC</smiles> <smiles>CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC</smiles> is Vinpocetine. It has the role of geroprotector . It is also related to or classified as alkaloid  .


The molecule <smiles>O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C(C4=C(O)C=5C(=O)C=C(C)C(C5C=C4OC)=O)=C(OC)C=C3C2)C</smiles> <smiles>O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C(C4=C(O)C=5C(=O)C=C(C)C(C5C=C4OC)=O)=C(OC)C=C3C2)C</smiles> is Xanthoradone B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccccc2\C=C\C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccccc2\C=C\C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the conjugate base of trans-beta-D-glucosyl-2-hydroxycinnamic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>[C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)C)OC(C)=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O</smiles> <smiles>[C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)C)OC(C)=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O</smiles> is A 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both acetyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae. It is also related to or classified as 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol  .


The molecule <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([O-])=O)C(=O)[O-])[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]</smiles> <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([O-])=O)C(=O)[O-])[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of pyridinium-3,5-biscarboxylic acid mononucleotide; major species at pH 7.3. It is also related to or classified as dicarboxylic acid anion , organophosphate oxoanion .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)NCC(=O)[O-])I</smiles> is a carboxylic acid anion resulting from the deprotonation of the carboxy group of 2-iodohippuric acid. It is a conjugate base of a 2-iodohippuric acid.


The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO</smiles> is N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A polyprenyl glycosyl diphosphate having eleven prenyl units and with beta-D-glucosyl-(1->4)-N-acetyl-D-glucosamine as the glycosyl fragment. It is a conjugate acid of beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>O=C1N[C@]2(C(=O)O[C@]2([C@H]1C)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> <smiles>O=C1N[C@]2(C(=O)O[C@]2([C@H]1C)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> is Salinosporamide D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC(=O)CNC(=O)c1cccc(O)c1</smiles> <smiles>OC(=O)CNC(=O)c1cccc(O)c1</smiles> is an N-acylglycine that is hippuric acid (N-benzoylglycine) substituted at position 3 on the phenyl ring by a hydroxy group. It has the role of metabolite . Its functional parent is N-benzoylglycine . It is a conjugate acid of m-hydroxyhippurate . It is also related to or classified as N-acylglycine  . It is also related to or classified as phenols  .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> is N-[(2R,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C=O)[NH3+])O</smiles> is a primary ammonium ion resulting from the protonation of the amino group of L-tyrosinal. It is a conjugate acid of a L-tyrosinal.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)[O-])S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an indolylmethylglucosinolate that is the conjugate base of glucobrassicin, obtained by deprotonation of the sulfo group. It is a conjugate base of a glucobrassicin.


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@](O)(CO)C([O-])=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@](O)(CO)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from deprotonation of the carboxy group of 2-carboxy-D-arabinitol; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>Cl[C@@H]1C=C2C(=O)C3=C(O)C(=C(O)C=C3C([C@]2(CC4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)OC1(C)C)=O)C</smiles> <smiles>Cl[C@@H]1C=C2C(=O)C3=C(O)C(=C(O)C=C3C([C@]2(CC4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)OC1(C)C)=O)C</smiles> is 3"-hydroxy-7-methylnapyradiomycin B2. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[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)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,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]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO</smiles> is N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC[C@@H](C(=O)O)N</smiles> is an optically active form of alpha-aminobutyric acid having L-configuration. It has a role as a human metabolite. It is an alpha-aminobutyric acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-2-aminobutyrate. It is an enantiomer of a D-alpha-aminobutyric acid. It is a tautomer of a L-alpha-aminobutyrate zwitterion.


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)OC)[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)OC)[C@H](C)CO)C)CN(C)C</smiles> is 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]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(C(CC(O)CCC1=CC(OC)=C(O)C=C1)CCCCC)C(=O)C</smiles> <smiles>O(C(CC(O)CCC1=CC(OC)=C(O)C=C1)CCCCC)C(=O)C</smiles> is [6]-Gingerdiol 5-acetate. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(CCCCCCCCCCCCCCCCC)=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O</smiles> <smiles>[C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(CCCCCCCCCCCCCCCCC)=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O</smiles> is A 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both stearoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae. It is also related to or classified as 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol  .


The molecule <smiles>Cl[C@@H]1C=C2C(=O)C3=C(O)C(=C(O)C=C3C([C@]2(C[C@@H]4C(=C)CC[C@@H](C4(C)C)Cl)OC1(C)C)=O)C</smiles> <smiles>Cl[C@@H]1C=C2C(=O)C3=C(O)C(=C(O)C=C3C([C@]2(C[C@@H]4C(=C)CC[C@@H](C4(C)C)Cl)OC1(C)C)=O)C</smiles> is 3-chloro-10a-(3-chloro-6-hydroxy-2,2,6-trimethylcyclohexylmethyl)-6,8-dihydroxy-2,2,7-trimethyl-3,4,4a,10a-tetrahydro-2H-benzo[g]-chromene-5,10-dione. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OC=1C=C(C(=O)NCC([O-])=O)C=CC1</smiles> <smiles>OC=1C=C(C(=O)NCC([O-])=O)C=CC1</smiles> is A monocarboxylic acid anion that is the conjugate base of m-hydroxyhippuric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as N-acylglycinate  .


The molecule <smiles>CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)C(CC(C)C)OC(=O)C)OC)C(=O)OC(C2O)C4=C(C(=CC(=C4)C)O)C(=O)C5=C(C=CC(=C5O)CC=C(C)C)O</smiles> is a dibenzodioxonine isolated from the culture broth of Penicillium asperosporum that acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has a role as an antimicrobial agent, an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a Penicillium metabolite. It is a polyphenol, an acetate ester, a lactone, an aromatic ether, a member of benzophenones and a dibenzodioxonine.


The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C(C1C(CCCCC)O1)O)[O-]</smiles> <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C(C1C(CCCCC)O1)O)[O-]</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as epoxy(hydroxy)icosatrienoate .


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(C[C@H]5OC(=O)C6=CC=CC=C6)(C)C)CO)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O</smiles> is a triterpenoid saponin that is 3beta,16beta,28-trihydroxyolean-12-ene substituted by a beta-benzoyloxy group at position 22 and a 3-O-(beta-D-glucopyranosyl)-alpha-L-arabinopyranosyl group at position 3 via a glycosidic linkage. Isolated from Glochidion eriocarpum, it exhibits cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a disaccharide derivative, a benzoate ester, a diol, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.


The molecule <smiles>[C@H]([C@H](C(=O)[O-])O)(C(=O)[O-])[NH3+]</smiles> is conjugate base of (3R)-3-hydroxy-L-aspartic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is a L-alpha-amino acid anion and a dicarboxylic acid anion. It is a conjugate base of a (3R)-3-hydroxy-L-aspartic acid. It is an enantiomer of a (3S)-3-hydroxy-D-aspartate(1-).


The molecule <smiles>C([C@@H](C(CO)=O)O)(O)=O</smiles> <smiles>C([C@@H](C(CO)=O)O)(O)=O</smiles> is the 3-dehydro derivative of L-threonic acid. Its functional parent is L-threonic acid . It is a conjugate acid of (R)-2,4-dihydroxy-3-oxobutanoate . It is also related to or classified as ketoaldonic acid , dihydroxy monocarboxylic acid , 3-oxo monocarboxylic acid .


The molecule <smiles>O1CC(CC2=C1C=C(O)C=C2)C3=C(OC)C(=C(O)C=C3)CC=C(C)C</smiles> <smiles>O1CC(CC2=C1C=C(O)C=C2)C3=C(OC)C(=C(O)C=C3)CC=C(C)C</smiles> is 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C(O)C(O)=O)C(O)=O</smiles> <smiles>CC(C(O)C(O)=O)C(O)=O</smiles> is A dicarboxylic acid that is succinic acid carrying hydroxy and methyl substituents at positions 2 and 3 respectively. It has the role of human metabolite . Its functional parent is succinic acid . It is a conjugate acid of 3-methylmalate(2-) . It is also related to or classified as dicarboxylic fatty acid , dicarboxylic acid .


The molecule <smiles>CC1=CC(=NO1)C(=NOC(=O)C2=CC(=CC=C2)Cl)N</smiles> <smiles>CC1=CC(=NO1)C(=NOC(=O)C2=CC(=CC=C2)Cl)N</smiles> is 3-chlorobenzoic acid [[amino-(5-methyl-3-isoxazolyl)methylidene]amino] ester. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>C(CCCCCCCC(CC(=O)O)O)CCCCCCCO</smiles> is a dihydroxy monocarboxylic acid that consists of octadecanoic (stearic) acid bearing two hydroxy substituents at positions 3 and 18. It is an omega-hydroxy fatty acid, a 3-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 3,18-dihydroxyoctadecanoate.


The molecule <smiles>[C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(CCCCCCCCCCCCCCC)=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O</smiles> <smiles>[C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(CCCCCCCCCCCCCCC)=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O</smiles> is A 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both palmitoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae. It is also related to or classified as 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1OCC2=C[C@H]3OC([C@@]4(C3[C@@](C2=C1)(C=C[C@@H]4O)C)C)=O</smiles> <smiles>O=C1OCC2=C[C@H]3OC([C@@]4(C3[C@@](C2=C1)(C=C[C@@H]4O)C)C)=O</smiles> is (1S,9R,12R,13S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl (arachidonoyl). It has the role of mouse metabolite . Its functional parent is arachidonic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 1-octadecanoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-) . It is also related to or classified as 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol  . It is also related to or classified as phosphatidylinositol(18:0/20:4)  .


The molecule <smiles>CC1=CC(=CC2=C1C=CC(=C2C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)(O)O)O)O)OC</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid. It derives from a 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid. It is a conjugate acid of a 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA(4-).


The molecule <smiles>O=c1occc2ccccc12</smiles> <smiles>O=c1occc2ccccc12</smiles> is the simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1. It is also related to or classified as isocoumarins .


The molecule <smiles>C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@]23[C@@H](CC4=CC5=CC(=CC(=C5C(=C4C2=O)O)O)O)[C@@H](C(=O)C(=C3O)C(=O)C)OC)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O)O[C@H]7C[C@]([C@@H]([C@H](O7)C)O)(C)O)O</smiles> is a tetracenomycin that is an intermediate in the biosynthesis of the antitumour drug mithramycin by Streptomyces argillaceus. It has a role as a bacterial metabolite. It is a trisaccharide derivative, an enone, a tetracenomycin, a polyphenol, an enol, an ether, a cyclic ketone and an aromatic ketone.


The molecule <smiles>OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> <smiles>OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is the aminoglycoside sulfate salt that is the sulfate salt of neomycin C; a component of neomycin sulfate. It is also related to or classified as aminoglycoside sulfate salt .


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)CC3=CC=NC=C3</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)CC3=CC=NC=C3</smiles> is 4-(dimethylamino)-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)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>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C</smiles> is erythromycin D. Its functional parent is erythronolide B . It is also related to or classified as erythromycin .


The molecule <smiles>O=C(CCC/C=C\C/C=C\CC(C(/C=C/C(CCCCC)O)O)O)[O-]</smiles> <smiles>O=C(CCC/C=C\C/C=C\CC(C(/C=C/C(CCCCC)O)O)O)[O-]</smiles> is A trihydroxyicosatrienoate that is the conjugate base of 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as trihydroxyicosatrienoate .


The molecule <smiles>C1=CC(=C(C=C1[C@H](CN)O)O)O</smiles> is the R-enantiomer of noradrenaline. It has a role as a vasoconstrictor agent, an alpha-adrenergic agonist, a sympathomimetic agent, a mouse metabolite and a neurotransmitter. It is a conjugate base of a (R)-noradrenaline(1+). It is an enantiomer of a (S)-noradrenaline.


The molecule <smiles>O=C1O[C@H]([C@@H](O)C=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4[C@@H](O)CC3C2)OC)=O)C</smiles> <smiles>O=C1O[C@H]([C@@H](O)C=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4[C@@H](O)CC3C2)OC)=O)C</smiles> is Benaphthamycin. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C[C@H](CC([O-])=O)[NH2+]CC(=O)[O-]</smiles> <smiles>C[C@H](CC([O-])=O)[NH2+]CC(=O)[O-]</smiles> is major species at pH 7.3. Its functional parent is 3-aminobutanoic acid zwitterion . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>Nc1ccc(cc1)C(=O)NCC([O-])=O</smiles> <smiles>Nc1ccc(cc1)C(=O)NCC([O-])=O</smiles> is A hippurate that is the conjugate base of p-aminohippuric acid, arising from deprotonation of the carboxy group. It is also related to or classified as hippurates .


The molecule <smiles>S([C@@]1(N(C(=O)[C@@H](SC)N(C1=O)C)C)CC2=CC=C(OCC=C(C)C)C=C2)C</smiles> <smiles>S([C@@]1(N(C(=O)[C@@H](SC)N(C1=O)C)C)CC2=CC=C(OCC=C(C)C)C=C2)C</smiles> is (3S,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-3,6-bis(methylsulanyl)piperazine-2,5-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(CCCCCCCCCCCCC)=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O</smiles> <smiles>[C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(CCCCCCCCCCCCC)=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O</smiles> is A 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both myristoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae. It is also related to or classified as 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol  .


The molecule <smiles>C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C</smiles> is an organosiloxane that is pentasiloxane in which all the hydrogens have been replaced by methyl groups. Metabolite observed in cancer metabolism. It has a role as a human metabolite.


The molecule <smiles>S([C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCC(C([2H])([2H])[2H])([2H])[2H])C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O</smiles> <smiles>S([C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCC(C([2H])([2H])[2H])([2H])[2H])C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O</smiles> is Leukotriene C4-d5. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>C[N+](C)(C)CCO.[Cl-]</smiles> is a quaternary ammonium salt with choline cation and chloride anion. It has a role as an animal growth promotant. It is a chloride salt and a quaternary ammonium salt. It contains a choline.


The molecule <smiles>C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1C=CC2=O</smiles> <smiles>C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1C=CC2=O</smiles> is A sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8 and a methylidene group at position 3. Isolated from the aerial parts of Inula hupehensis, it exhibits anti-inflammatory activity. It has the role of metabolite . It has the role of anti-inflammatory agent . It has the role of plant metabolite .  It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone , cyclic ketone .


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


The molecule <smiles>COC1=C(C=C(C=C1)C=NNC(=O)C2=CC=CC=C2F)COC3=C(C=C(C=C3)F)F</smiles> <smiles>COC1=C(C=C(C=C1)C=NNC(=O)C2=CC=CC=C2F)COC3=C(C=C(C=C3)F)F</smiles> is N-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCSCC</smiles> <smiles>CCSCC</smiles> is an ethyl sulfide compound having two ethyl groups attached to a sulfur atom. It is also related to or classified as ethyl sulfide .


The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C(N)C(=O)C(C)=C3Oc4c(C)ccc(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CC(=O)CN6C(=O)[C@H](NC5=O)C(C)C)c4N=C13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C</smiles> <smiles>[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C(N)C(=O)C(C)=C3Oc4c(C)ccc(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CC(=O)CN6C(=O)[C@H](NC5=O)C(C)C)c4N=C13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C</smiles> is actinomycin X2, is a chemotherapy medication used to treat a number of types of cancer and has strong antimicrobial activity against Gram-positive bacteria, including MRSA and non-MRSA. It is given by injection into a vein. Most people develop side effects. Common side effects include bone marrow suppression, vomiting, mouth ulcers, hair loss, liver problems, infections, and muscle pains. Other serious side effects include future cancers, allergic reactions, and tissue death at the site of injection. Use in pregnancy may harm the baby. It is in the cytotoxic antibiotic family of medications. It is believed to work on DNA and  Isoleucyl-tRNA synthetase (IleRS). It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC</smiles> is A sphingomyelin d18:1 in which the ceramide N-acyl group is specified as dodecanoyl (lauroyl). It is also related to or classified as sphingomyelin d18:1  . It is also related to or classified as sphingomyelin 30:1  .


The molecule <smiles>C(CCCS)CCOP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)N)O)O)O)O</smiles> is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a tetrasaccharide derivative and a myo-inositol monophosphate derivative. It derives from a myo-inositol.


The molecule <smiles>[C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O</smiles> <smiles>[C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O</smiles> is A 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both lauroyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae. It is also related to or classified as 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol  .


The molecule <smiles>C(C([NH3+])(C)C)(=O)[O-]</smiles> <smiles>C(C([NH3+])(C)C)(=O)[O-]</smiles> is the zwitterionic form of 2-aminoisobutyric acid obtained by transfer of a proton from the carboxy to the amino group of L-valine; major species at pH 7.3. It is also related to or classified as 2,2-dialkylglycine zwitterion  .


The molecule <smiles>O=C1N[C@@H](C(=O)N[C@H]1CC2=CC=CC=C2)CCC(=O)NCCC3=CC=CC=C3</smiles> <smiles>O=C1N[C@@H](C(=O)N[C@H]1CC2=CC=CC=C2)CCC(=O)NCCC3=CC=CC=C3</smiles> is 3-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]-N-(2-phenylethyl)propanamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (4R)-4-hydroxypentanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#9 and a (4R)-4-hydroxypentanoic acid.


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation consisting of pelargonidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position. Its functional parent is pelargonidin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  .


The molecule <smiles>C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C)O)/C</smiles> is a macrolide that is (together with pristinamycin IA) a component of pristinamycin, an oral streptogramin antibiotic produced by Streptomyces pristinaespiralis. Pristinamycin exhibits bactericidal activity against Gram positive organisms including methicillin-resistant Staphylococcus aureus. It has a role as an antibacterial drug and a Mycoplasma genitalium metabolite. It is a lactam, a macrolide, a member of 1,3-oxazoles, a pyrroline, an enamide, a secondary alcohol, a cyclic ketone, a macrolide antibiotic, a tertiary carboxamide and a secondary carboxamide.


The molecule <smiles>CN1CCCC1c1ccc(O)nc1</smiles> <smiles>CN1CCCC1c1ccc(O)nc1</smiles> is 6-hydroxynicotine. Its functional parent is nicotine . It is also related to or classified as monohydroxypyridine .


The molecule <smiles>O=C(CCC/C=C\C/C=C\CC(/C=C/C(C(CCCCC)O)O)O)[O-]</smiles> <smiles>O=C(CCC/C=C\C/C=C\CC(/C=C/C(C(CCCCC)O)O)O)[O-]</smiles> is A trihydroxyicosatrienoate that is the conjugate base of 11,14,15-trihydroxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as trihydroxyicosatrienoate .


The molecule <smiles>CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C1=C(N=CN1)C(=O)NC2=CC=C(C=C2)Cl</smiles> <smiles>CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C1=C(N=CN1)C(=O)NC2=CC=C(C=C2)Cl</smiles> is (2S)-2-[[[4-[(4-chloroanilino)-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]hexanoic acid tert-butyl ester. It is also related to or classified as tert-butyl ester  . It is also related to or classified as aromatic amide .


The molecule <smiles>CC(C)=CCc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> <smiles>CC(C)=CCc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> is A dihydroxyflavone that is chrysin substituted by a prenyl group at position 8. It has the role of plant metabolite . Its functional parent is chrysin .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>O=C1C2=C(OC(=C1)/C=C/C=C/C)O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)(CCC(C4(C)C)=O)C)C</smiles> <smiles>O=C1C2=C(OC(=C1)/C=C/C=C/C)O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)(CCC(C4(C)C)=O)C)C</smiles> is Hebetaeltin E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)/C(=N\\O)/C3=CC=C(C=C3)OCC[C@H](C(=O)[O-])[NH3+]</smiles> is an alpha-amino-acid anion that is the conjugate base of nocardicin A, arising from deprotonation of the carboxy groups and protonation of the amino group. It is a conjugate base of a nocardicin A. It is a conjugate acid of a nocardicin A(2-).


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .