The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@H](C(=O)NCC(=O)[O-])CS[C@H](/C=C/C=C/C=C\C/C=C\CCC([O-])=O)[C@H](C/C=C\C/C=C\CC)O)C(=O)[O-]</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@H](C(=O)NCC(=O)[O-])CS[C@H](/C=C/C=C/C=C\C/C=C\CCC([O-])=O)[C@H](C/C=C\C/C=C\CC)O)C(=O)[O-]</smiles> is A docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of  (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is also related to or classified as docosanoid anion , peptide anion .


The molecule <smiles>C1=CC=CC2=C1N[C@]3(C(=CC=CC3=N2)C(=O)[O-])[H]</smiles> <smiles>C1=CC=CC2=C1N[C@]3(C(=CC=CC3=N2)C(=O)[O-])[H]</smiles> is A monocarboxylic acid anion that is the conjugate base of (10aS)-10,10a-dihydrophenazine-1-carboxylic 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 aromatic amino-acid anion .


The molecule <smiles>[Na+]</smiles> is a monoatomic monocation obtained from sodium. It has a role as a human metabolite and a cofactor. It is an alkali metal cation, an elemental sodium, a monovalent inorganic cation and a monoatomic monocation.


The molecule <smiles>O=C1C2=C(C=3C=CC(=C4C3[C@@]1(OC[C@H]4O)OC)C)CCCC2(C)C</smiles> <smiles>O=C1C2=C(C=3C=CC(=C4C3[C@@]1(OC[C@H]4O)OC)C)CCCC2(C)C</smiles> is Aspergiloid A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O</smiles> is a myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 1, 4, 5 and 6 as well as a diphospho group at position 3. It derives from a myo-inositol.


The molecule <smiles>C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O.Cl</smiles> is a hydrochloride that is the monohydrochloride salt of benserazide. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. Benserazide hydrochloride has no antiparkinson actions when given alone. It has a role as an antiparkinson drug, an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor and a dopaminergic agent. It contains a benserazide(1+).


The molecule <smiles>CC(/C(=N\\OC(=O)NC)/C)SC</smiles> is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an agrochemical and an acaricide. It derives from a 3-(methylsulfanyl)butan-2-one oxime.


The molecule <smiles>CS(C)=O</smiles> <smiles>CS(C)=O</smiles> is A 2-carbon sulfoxide in which the sulfur atom has two methyl substituents. It has the role of geroprotector . It has the role of alkylating agent . It has the role of non-narcotic analgesic . It has the role of MRI contrast agent . It has the role of polar aprotic solvent . It has the role of radical scavenger . It has the role of antidote . It has the role of Escherichia coli metabolite .  It is also related to or classified as sulfoxide  . It is also related to or classified as volatile organic compound .


The molecule <smiles>[H][Ge]([H])([H])[H]</smiles> <smiles>[H][Ge]([H])([H])[H]</smiles> is germane. It is also related to or classified as germanium hydride , mononuclear parent hydride .


The molecule <smiles>C(CS(=O)(=O)O)N=C(N)N</smiles> is the N-amidino derivative of taurine. It is a member of guanidines and an organosulfonic acid. It derives from a taurine. It is a tautomer of a taurocyamine zwitterion.


The molecule <smiles>Nc1nc2NCC(CO)=Nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2NCC(CO)=Nc2c(=O)[nH]1</smiles> is A dihydropterin that is 7,8-dihydropteridin-4-one substituted at positions 2 and 6 by amino and hydroxymethyl groups respectively. It is also related to or classified as dihydropterin .


The molecule <smiles>O=C1C=C2C3=C(O[C@@]([C@H]2CC1)(CCC=C(C)C)C)C=CC(=C3)O</smiles> <smiles>O=C1C=C2C3=C(O[C@@]([C@H]2CC1)(CCC=C(C)C)C)C=CC(=C3)O</smiles> is (+/-)-cochlearol Y. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C1O[C@H](CCCC(=O)[C@H](O)[C@@H](CC=CC2=C1C(O)=CC(=C2OC)OC)O)C</smiles> <smiles>O=C1O[C@H](CCCC(=O)[C@H](O)[C@@H](CC=CC2=C1C(O)=CC(=C2OC)OC)O)C</smiles> is Hamigeromycin E. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>O(C(=O)[C@@H](NC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1)C)C</smiles> <smiles>O(C(=O)[C@@H](NC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1)C)C</smiles> is N-(2,4-Dinitrophenyl)-L-alanine methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H]([C@@H]([C@H](O)[C@H](O4)C)O)O)(O)=O)(O)=O)[C@H]([C@H]3O)O</smiles> <smiles>N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H]([C@@H]([C@H](O)[C@H](O4)C)O)O)(O)=O)(O)=O)[C@H]([C@H]3O)O</smiles> is A GDP-hexose having 6-deoxy-alpha-D-altrose as the hexose component. It is a conjugate acid of GDP-6-deoxy-alpha-D-altrose(2-) . It is also related to or classified as GDP-hexose  .


The molecule <smiles>CCCCOC(=O)CCCCCCCC=C</smiles> is a fatty acid ester obtained by the formal condensation of butan-1-ol with caproleic acid. It has a role as a metabolite. It is a fatty acid ester and an olefinic compound. It derives from a dec-9-enoic acid and a butan-1-ol.


The molecule <smiles>CCC(C)C(O)c1sc(CCP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N</smiles> <smiles>CCC(C)C(O)c1sc(CCP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N</smiles> is 2-methyl-1-hydroxybutylthiamine diphosphate. It is also related to or classified as thiamine phosphate , 1,3-thiazolium cation .


The molecule <smiles>CCCC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)C)c(c1)C(C)=O</smiles> <smiles>CCCC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)C)c(c1)C(C)=O</smiles> is an ammonium ion that results from the protonation of the amine nitrogen of acebutolol. It is a conjugate acid of acebutolol . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>OCC(CO[N+]([O-])=O)O[N+]([O-])=O</smiles> <smiles>OCC(CO[N+]([O-])=O)O[N+]([O-])=O</smiles> is 1,2-dinitroglycerol. Its functional parent is glycerol . It is also related to or classified as primary alcohol  . It is also related to or classified as dinitroglycerol .


The molecule <smiles>C1CCN=C(C1)C(=O)O</smiles> is a piperidinemonocarboxylic acid. It is a conjugate acid of a 1-piperideine-2-carboxylate. It is a tautomer of a 1-piperideine-2-carboxylic acid zwitterion.


The molecule <smiles>NC(Cc1ccc([OH+])cc1)C(O)=O</smiles> <smiles>NC(Cc1ccc([OH+])cc1)C(O)=O</smiles> is tyrosinyl radical cation. Its functional parent is tyrosine . It is a conjugate acid of tyrosinyl radical . It is also related to or classified as alpha-amino-acid radical cation .


The molecule <smiles>C1=CC=CC2=C1NC=3[C@@H](C=CCC3N2)C(=O)[O-]</smiles> <smiles>C1=CC=CC2=C1NC=3[C@@H](C=CCC3N2)C(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic 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 aromatic amino-acid anion .


The molecule <smiles>O=C1O[C@H](C[C@@H]2O[C@H]([C@H](O)C(C2)=O)CC=CC3=C1C(O)=CC(=C3OC)OC)C</smiles> <smiles>O=C1O[C@H](C[C@@H]2O[C@H]([C@H](O)C(C2)=O)CC=CC3=C1C(O)=CC(=C3OC)OC)C</smiles> is Hamigeromycin B. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>CC(=C)C(CCC(=O)C)CC(=O)[O-]</smiles> is a 6-oxo monocarboxylic acid anion that is the conjugate base of 3-isopropenyl-6-oxoheptanoic acid; major species at pH 7.3. It derives from a heptanoate. It is a conjugate base of a 3-isopropenyl-6-oxoheptanoic acid.


The molecule <smiles>C12=C(N=C(N=C1SC)N)NC=N2</smiles> <smiles>C12=C(N=C(N=C1SC)N)NC=N2</smiles> is A metabolite of thioguanine, a drug used in cancer chemotherapy. It has the role of human xenobiotic metabolite . Its functional parent is tioguanine . It is also related to or classified as 2-aminopurines  . It is also related to or classified as thiopurine .


The molecule <smiles>CC(C)(CO)C(C(=O)NCCC(=O)[O-])O</smiles> is a monocarboxylic acid anion that is the conjugate base of pantothenic acid, obtained by deprotonation of the carboxy group. It has a role as an algal metabolite. It is a conjugate base of a pantothenic acid.


The molecule <smiles>[H][Po][H]</smiles> <smiles>[H][Po][H]</smiles> is polane. It is also related to or classified as chalcogen hydride , polonium molecular entity , mononuclear parent hydride .


The molecule <smiles>C12=C(C=CC(=C1OC)O)C=CC(O2)=O</smiles> <smiles>C12=C(C=CC(=C1OC)O)C=CC(O2)=O</smiles> is 7-hydroxy-8-methoxycoumarin. Its functional parent is 7,8-dihydroxycoumarin . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>O1C=2C(C(=O)C=C1C3=CC(OC)=C(O)C=C3)=C(O)C(O)=C(O)C2O</smiles> <smiles>O1C=2C(C(=O)C=C1C3=CC(OC)=C(O)C=C3)=C(O)C(O)=C(O)C2O</smiles> is 4',5,6,7,8-Pentahydroxy-3'-methoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C(C(O)C(=O)C=2C1=CC(OC)=CC2O)C3=CC(OC)=C(O)C=C3</smiles> <smiles>O1C(C(O)C(=O)C=2C1=CC(OC)=CC2O)C3=CC(OC)=C(O)C=C3</smiles> is 3,4',5-Trihydroxy-3',7-dimethoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=CC(=C(C=C1C)[N+](=O)[O-])C2=CC=C(O2)/C=C/3\\C(=O)NC(=NC4=CC(=C(C=C4)Cl)C(=O)O)S3</smiles> is a member of the class of furans that in which the furan ring is substituted by a (2-amino-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl group at position 2 and a 4,5-dimethyl-2-nitrophenyl group at position 5, and i which the amino substituent of the thiazolone has been substituted by a 3-carboxy-4-chlorophenyl group. It is a direct activator of the alpha-subunit of AMP-activated protein kinase (5' adenosine monophosphate-activated protein kinase, AMPK). It has a role as a protein kinase agonist. It is a member of 1,3-thiazoles, a biaryl, a member of furans, a C-nitro compound, an aminobenzoic acid and a member of monochlorobenzenes.


The molecule <smiles>C=1(C=CC2=C(C1)N=CN2)O</smiles> <smiles>C=1(C=CC2=C(C1)N=CN2)O</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole carrying a single hydroxy substituent at position 5. It has the role of bacterial metabolite . It has the role of human metabolite . It has the role of rat metabolite .  It is also related to or classified as phenols  . It is also related to or classified as benzimidazoles .


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


The molecule <smiles>C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O</smiles> is a member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogens at positions 2, 3, and 6 have been replaced by p-hydroxyphenyl, p-[2-(piperidin-1-yl)ethoxy]benzoyl, and hydroxy groups, respectively. It has a role as a bone density conservation agent, an estrogen receptor modulator and an estrogen antagonist. It is a member of phenols, an aromatic ketone, a member of 1-benzothiophenes and a N-oxyethylpiperidine. It is a conjugate base of a raloxifene(1+).


The molecule <smiles>C(OC(CCCCC)=O)[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCC)=O</smiles> <smiles>C(OC(CCCCC)=O)[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCC)=O</smiles> is the S-enantiomer of 1,2-dihexanoyl-3-oleoylglycerol. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCC1=C(C(=CC(=C1OC2=CC(=CC3=C2C(=O)OC3(CCCC)O)OC)O)O)C(=O)O</smiles> is a member of the class of 2-benzofurans that is 3-butyl-3-hydroxy-2-benzofuran-1(3H)-one substituted by a 3-carboxy-4,6-dihydroxy-2-pentylphenoxy group and a methoxy group at positions 4 and 6, respectively. It is a metabolite isolated from the Sumatran lichen, Stereocaulon halei. It has a role as a radical scavenger and a lichen metabolite. It is an aromatic ether, a member of phenols, a member of benzoic acids and a member of 2-benzofurans.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C2=CC(=CC=C2)C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 3-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.


The molecule <smiles>Cl.CN(C)CC(=O)NC1=CC2=C(NC(=O)C3=CC=CC=C23)C=C1</smiles> <smiles>Cl.CN(C)CC(=O)NC1=CC2=C(NC(=O)C3=CC=CC=C23)C=C1</smiles> is A hydrochloride salt prepared from equimolar amounts of PJ34 and hydrochloric acid. It has the role of antiatherosclerotic agent . It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of cardioprotective agent . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@@H]1C=CN[C@H]1C(O)=O</smiles> <smiles>C[C@@H]1C=CN[C@H]1C(O)=O</smiles> is A pyrroline consisting of 2-pyrroline having methyl and carboxy substituents at positions 4 and 5 respectively. It is also related to or classified as pyrroline  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C(CCCCO)CCC[C@H](CC(=O)O)O</smiles> is a dihydroxy monocarboxylic acid that is 11-hydroxyundecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and a (3R)-3-hydroxy fatty acid. It derives from an 11-hydroxyundecanoic acid.


The molecule <smiles>O1C(C(O)C(=O)C=2C1=CC(OC)=CC2O)C3=CC(O)=C(OC)C=C3</smiles> <smiles>O1C(C(O)C(=O)C=2C1=CC(OC)=CC2O)C3=CC(O)=C(OC)C=C3</smiles> is 3,3',5-Trihydroxy-4',7-dimethoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)CO)O)CO)O)O</smiles> is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp.


The molecule <smiles>O=C1OCC2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)([C@H](O)C=C4)C)C)=O</smiles> <smiles>O=C1OCC2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)([C@H](O)C=C4)C)C)=O</smiles> is Asperolide A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O(C(=O)C(=NOC)C(OC)=O)C</smiles> <smiles>O(C(=O)C(=NOC)C(OC)=O)C</smiles> is Propanedioic acid, (methoxyimino)-, dimethyl ester. It is also related to or classified as dicarboxylic acid .


The molecule <smiles>O(C(=O)CCCCC)[C@@H](CO)COC(=O)CCCCC</smiles> <smiles>O(C(=O)CCCCC)[C@@H](CO)COC(=O)CCCCC</smiles> is A 1,2-diacyl-sn-glycerol in which both acyl groups are specified as hexanoyl. Its functional parent is hexanoic acid . It is also related to or classified as 1,2-dihexanoylglycerol  . It is also related to or classified as 1,2-diacyl-sn-glycerol  .


The molecule <smiles>C1=CC=C(C(=C1)C=O)C=O</smiles> is a dialdehyde in which two formyl groups are attached to adjacent carbon centres on a benzene ring. It has a role as an epitope. It is a dialdehyde and a member of benzaldehydes.


The molecule <smiles>CCCCC/C=C\\CC1C(O1)CCCCCCCC(=O)O</smiles> is an EpOME obtained by formal epoxidation of the 9,10-double bond of octadeca-9,12-dienoic acid (the 12Z-geoisomer). It is a conjugate acid of a 9(10)-EpOME(1-).


The molecule <smiles>C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organic cation obtained by protonation of the secondary amino group of acarbose; major species at pH 7.3. It is a conjugate acid of acarbose . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>[Ac]</smiles> <smiles>[Ac]</smiles> is actinium atom. It is also related to or classified as actinoid atom  . It is also related to or classified as scandium group element atom , f-block element atom .


The molecule <smiles>[H]C(=O)[C@H](O)C[C@H](O)[C@@H](C)O</smiles> <smiles>[H]C(=O)[C@H](O)C[C@H](O)[C@@H](C)O</smiles> is an aldehydo-paratose that has D-configuration. It is also related to or classified as D-paratose , aldehydo-paratose .


The molecule <smiles>COC(=O)C1=CO[C@@H](C)[C@@H]2C[n+]3ccc4c([n-]c5cc(OC)c(OC)cc45)c3C[C@H]12</smiles> <smiles>COC(=O)C1=CO[C@@H](C)[C@@H]2C[n+]3ccc4c([n-]c5cc(OC)c(OC)cc45)c3C[C@H]12</smiles> is Bleekerine. It is also related to or classified as methyl ester  . It is also related to or classified as beta-carbolines .


The molecule <smiles>C[C@H]1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)C[C@@H]5[C@@H]1C(=C(C5=O)O)C)C(=O)N[C@H]4CC6=CNC7=CC=CC=C76)C)C</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.


The molecule <smiles>O1C(C(O)C(=O)C=2C1=CC(OC)=CC2O)C3=C(O)C=CC(OC)=C3</smiles> <smiles>O1C(C(O)C(=O)C=2C1=CC(OC)=CC2O)C3=C(O)C=CC(OC)=C3</smiles> is 2',3,5-Trihydroxy-5',7-dimethoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C=12C=CC(=CC1C(=CC(O2)=O)O)Cl</smiles> <smiles>C=12C=CC(=CC1C(=CC(O2)=O)O)Cl</smiles> is A hydroxycoumarin that is coumarin in which a hydroxy group replaces the hydrogen at position 4 and a chloro substituent replaces the hydrogen at position 6. It is also related to or classified as organochlorine compound  . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2C(=O)[C@@]3([C@]1(O)[C@H](O[C@@H](C3)CC(=O)N)CCC)O</smiles> <smiles>O=C1C2=C(O)C=C(OC)C=C2C(=O)[C@@]3([C@]1(O)[C@H](O[C@@H](C3)CC(=O)N)CCC)O</smiles> is Hypogeamicin C. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>OC[C@H](OC(CCCCCCC/C=C\C[C@H](CCCCCC)O)=O)COC(CCCCCCC\C=C\C[C@@H](O)CCCCCC)=O</smiles> <smiles>OC[C@H](OC(CCCCCCC/C=C\C[C@H](CCCCCC)O)=O)COC(CCCCCCC\C=C\C[C@@H](O)CCCCCC)=O</smiles> is A 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as 12-hydroxy-(9Z)-octadecenoyl. It is also related to or classified as 1,2-diacyl-sn-glycerol  .


The molecule <smiles>C1C=C(OC1=O)CC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid. It has a role as a bacterial metabolite. It is a conjugate base of a 5-oxo-4,5-dihydro-2-furylacetic acid.


The molecule <smiles>CC1=C(C=C(OC1=O)/C=C/C(=C/C(=C/C2=CC=CC=C2)/C)/C)OC</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4,a methyl group at position 3 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3E,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite.


The molecule <smiles>[NH3+]C(Cc1c[nH]c2ccccc12)C([O-])=O</smiles> <smiles>[NH3+]C(Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of tryptophan; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC(CN)C1=CC=CC=C1</smiles> <smiles>CC(CN)C1=CC=CC=C1</smiles> is A phenylalkylamine that is propan-1-amine substituted by a phenyl group at position 2. It is classified as a doping agent by the World Anti-Doping Agency. It has the role of antihypotensive agent .  It is also related to or classified as phenylalkylamine  . It is also related to or classified as benzenes .


The molecule <smiles>O1[C@]23[C@]4([C@@]5([C@H]([C@@]2([C@@](CC=C3)(C1=O)C)[H])C(O)=O)C[C@@]([C@@H](O)C4)(C(C5)=C)[H])[H]</smiles> <smiles>O1[C@]23[C@]4([C@@]5([C@H]([C@@]2([C@@](CC=C3)(C1=O)C)[H])C(O)=O)C[C@@]([C@@H](O)C4)(C(C5)=C)[H])[H]</smiles> is Gibberellin A121. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4</smiles> is a triazolo[4,3-a][1,4]benzodiazepine having a phenyl group at position 6 and a chloro substituent at position 8. A short-acting benzodiazepine with general properties similar to diazepam, it is given by mouth as a hypnotic in the short-term management of insomnia. It has a role as an anxiolytic drug, an anticonvulsant and a GABA modulator. It is a member of triazoles and a triazolobenzodiazepine.


The molecule <smiles>N[C@@H]1CN(CC11CC1)c1c(F)cc2c(c1Cl)n(cc(C(O)=O)c2=O)[C@@H]1C[C@@H]1F</smiles> <smiles>N[C@@H]1CN(CC11CC1)c1c(F)cc2c(c1Cl)n(cc(C(O)=O)c2=O)[C@@H]1C[C@@H]1F</smiles> is Sitafloxacin. It is also related to or classified as quinolines , quinolone antibiotic , fluoroquinolone antibiotic .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O[C@@H]4[C@H](O[C@H](O[C@H]5[C@@H]([C@H]([C@@H](C[C@@H]5N)N)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)N)O)O)[C@@H]([C@H]4O)O)CN)O)[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O[C@@H]4[C@H](O[C@H](O[C@H]5[C@@H]([C@H]([C@@H](C[C@@H]5N)N)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)N)O)O)[C@@H]([C@H]4O)O)CN)O)[C@@H](O)[C@H]3O</smiles> is A aminoglycoside phosphate obtained by formal condensation of the phosphate group of AMP with the 4'-hydroxy group of kanamycin A. Its functional parent is adenosine 5'-monophosphate . Its functional parent is kanamycin A . It is also related to or classified as aminoglycoside phosphate , adenosine 5'-phosphate .


The molecule <smiles>O=C1OC2=C(C=CC(=C2C)O[C@H]3O[C@@H]([C@@H](OC)[C@@H]([C@@H]3O)OC(=O)N)C)C(=C1NC(=O)C4=CC(=C(O)C=C4)CC=C(C)C)O</smiles> <smiles>O=C1OC2=C(C=CC(=C2C)O[C@H]3O[C@@H]([C@@H](OC)[C@@H]([C@@H]3O)OC(=O)N)C)C(=C1NC(=O)C4=CC(=C(O)C=C4)CC=C(C)C)O</smiles> is TPU-0031-B.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>C=1C2=C(C=CC1)SC(=C2)C(=O)N[C@@H](CC(C)C)C(=O)N3CCN(CC3)C(=O)[C@H](CO)NS(C=4C=CC(=CC4Cl)Cl)(=O)=O</smiles> <smiles>C=1C2=C(C=CC1)SC(=C2)C(=O)N[C@@H](CC(C)C)C(=O)N3CCN(CC3)C(=O)[C@H](CO)NS(C=4C=CC(=CC4Cl)Cl)(=O)=O</smiles> is A tertiary carboxamide that is piperazine in which one of the amino groups has undergone condensation with the carboxy group of N-[(2,4-dichlorophenyl)sulfonyl]-L-serine, while the other has undergone condensation with the carboxy group of N-(1-benzothiophen-2-ylcarbonyl)-L-leucine. It is a cell-permeable, potent and selective agonist of the TRPV4 (transient receptor potential vanilloid 4) channel. It has the role of TRPV4 agonist . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as dichlorobenzene  . It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as sulfonamide  . It is also related to or classified as 1-benzothiophenes , N-acylpiperazine .


The molecule <smiles>C[NH+]1[C@@H]2CC[C@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4.CS(=O)(=O)[O-]</smiles> is the methanesulfonate salt of benzatropine. An acetylcholine receptor antagonist, it is used in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments. It has a role as an antiparkinson drug, a parasympatholytic and an anticoronaviral agent. It contains a benzatropine.


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


The molecule <smiles>P(/C=C/C[NH2+]C)(O)([O-])=O</smiles> <smiles>P(/C=C/C[NH2+]C)(O)([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>OCCCCCCO</smiles> <smiles>OCCCCCCO</smiles> is A diol that is hexane substituted by hydroxy groups at positions 1 and 6. It is also related to or classified as primary alcohol  . It is also related to or classified as diol  .


The molecule <smiles>O=C(C1=CC=C2N=C(C3=CC=CC=C3O)NC2=C1)NOCC=C</smiles> <smiles>O=C(C1=CC=C2N=C(C3=CC=CC=C3O)NC2=C1)NOCC=C</smiles> is x5050 is a REST inhibitor. It is also related to or classified as organic molecular entity .


The molecule <smiles>C(CCCCCCO)CCCCCC(=O)O</smiles> is an omega-hydroxy-long-chain fatty acid that is tridecanoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a tridecanoic acid.


The molecule <smiles>C(Nc1ncnc2[nH]cnc12)c1ccccc1</smiles> <smiles>C(Nc1ncnc2[nH]cnc12)c1ccccc1</smiles> is A member of the class of 6-aminopurines that is adenine in which one of the hydrogens of the amino group is replaced by a benzyl group. It has the role of cytokinin . It has the role of plant metabolite . Its functional parent is adenine . It is also related to or classified as 6-aminopurines  .


The molecule <smiles>O1C(C(O)C(=O)C2=C1C=C(O)C(OC)=C2O)C3=CC=C(OC)C=C3</smiles> <smiles>O1C(C(O)C(=O)C2=C1C=C(O)C(OC)=C2O)C3=CC=C(OC)C=C3</smiles> is 3,5,7-Trihydroxy-4',6-dimethoxyflavanone. 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=CC3=C4C(=C2)C(=[S+][Ni-]4SC3=O)O)[C@@H]([C@@H]1O)O)P(O)(=O)O</smiles> <smiles>O(C[C@H]1O[C@@H]([N+]2=CC3=C4C(=C2)C(=[S+][Ni-]4SC3=O)O)[C@@H]([C@@H]1O)O)P(O)(=O)O</smiles> is A nickel coordination entity obtained by complexation of nickel(II) with pyridinium-3,5-bisthiocarboxylic acid mononucleotide. It has the role of cofactor . Its functional parent is nicotinic acid D-ribonucleotide . It is a conjugate acid of Ni(II)-pyridinium-3,5-bisthiocarboxylate mononucleotide(1-) . It is also related to or classified as nucleoside 5'-monophosphate  . It is also related to or classified as nickel coordination entity , pyridine nucleotide .


The molecule <smiles>O=C(OC)C12OC1C=CC=C2</smiles> <smiles>O=C(OC)C12OC1C=CC=C2</smiles> is 1-carbomethoxybenzene 1,2-oxide. It is also related to or classified as epoxide  . It is also related to or classified as carboxylic acid  .


The molecule <smiles>N([C@@H](CCCNC(N)=[NH2+])B(O)O)C(=O)[C@@H]1CCCN1C([C@@H](CC2=CC=CC=C2)NC(C)=O)=O</smiles> <smiles>N([C@@H](CCCNC(N)=[NH2+])B(O)O)C(=O)[C@@H]1CCCN1C([C@@H](CC2=CC=CC=C2)NC(C)=O)=O</smiles> is A guanidinium ion resulting from the protonation of the guanidino group of Ac-(D)Phe-Pro-boroArg-OH. The major species at pH 7.3. It is a conjugate acid of Ac-(D)Phe-Pro-boroArg-OH . It is also related to or classified as guanidinium ion  .


The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O</smiles> is a flavone C-glycoside that consists of chrysoeriol carrying alpha-L-arabinosyl and beta-L-arabinosyl groups at positions 6 and 8 respectively It has a role as a plant metabolite. It is a trihydroxyflavone, a polyphenol, a monomethoxyflavone and a flavone C-glycoside. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone.


The molecule <smiles>CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O</smiles> is a quassinoid consisting of a heteropentacyclic skeleton containing a delta-lactone moiety which is substituted at the alpha-carbon by a 3-methylbutanoyloxy group. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enoate ester, an enone, an organic heteropentacyclic compound, a quassinoid, a triol, a methyl ester and a secondary alpha-hydroxy ketone.


The molecule <smiles>O=C1C(CNC(C2=C3C=NN(C(C)C)C3=CC(C4=CN=C(N5CCN(C(C)C)CC5)C=C4)=C2)=O)=C(CCC)C=C(C)N1</smiles> <smiles>O=C1C(CNC(C2=C3C=NN(C(C)C)C3=CC(C4=CN=C(N5CCN(C(C)C)CC5)C=C4)=C2)=O)=C(CCC)C=C(C)N1</smiles> is uNC1999 is a SAM-competitive, potent and selective inhibitor of EZH2/1. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC=CC2=C1NC=3C=CC=CC3N2</smiles> <smiles>C1=CC=CC2=C1NC=3C=CC=CC3N2</smiles> is A member of the class of phenazines obtained by hydrogenation of the 5 and 10 positions of phenazine. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as phenazines .


The molecule <smiles>C[C@]12C[C@@H](C[C@H](O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(O4)C=CC=C5OC)O</smiles> is a bridged organic heteropentacyclic compund that is 3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one substituted by hydroxy groups at positions 4 and 7, a methoxy group at position 9 and a methyl group at position 2 (the 2S,4R,6S stereoisomer). It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity. It has a role as a metabolite and an antiprotozoal drug. It is a member of phenols, an organic heteropentacyclic compound, a cyclic ketone, a bridged compound and a cyclic ketal.


The molecule <smiles>[NH3+][C@@H](CCCC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCCC([O-])=O)C([O-])=O</smiles> is conjugate base of L-2-aminoadipic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of L-2-aminoadipate(2-) . It is also related to or classified as alpha-amino-acid anion .


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 A pyridine nucleotide having pyridinium-3,5-bisthiocarboxylic acid as the nucleobase. Its functional parent is nicotinic acid D-ribonucleotide . It is a conjugate acid of pyridinium-3,5-bisthiocarboxylate mononucleotide(3-) . It is also related to or classified as nucleoside 5'-monophosphate  . It is also related to or classified as monothiocarboxylic acid , pyridine nucleotide .


The molecule <smiles>O=C1O[C@]2(OC)[C@](O)(C3=C(C(O)=C(CC)C(=C3)OC)C(C2)=O)C[C@H]1O</smiles> <smiles>O=C1O[C@]2(OC)[C@](O)(C3=C(C(O)=C(CC)C(=C3)OC)C(C2)=O)C[C@H]1O</smiles> is Perenniporide D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>N[C@@H](Cc1cccc(Cl)c1)C(O)=O</smiles> <smiles>N[C@@H](Cc1cccc(Cl)c1)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which one of the meta-hydrogens of the phenyl group has been replaced by a chlorine. It is also related to or classified as chloroamino acid , monochlorobenzenes , non-proteinogenic L-alpha-amino acid , L-phenylalanine derivative .


The molecule <smiles>C1(=CNC2=C1C=CC(=C2)Cl)CC(C(=O)O)N</smiles> <smiles>C1(=CNC2=C1C=CC(=C2)Cl)CC(C(=O)O)N</smiles> is A tryptophan derivative that is tryptophan in which the hydrogen at position 6 of the indole ring has been replaced by a chlorine.  It is also related to or classified as organochlorine compound  . It is also related to or classified as tryptophan derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>COC1=CC(=C2C(=C1)C=C3C[C@H](OC(=O)C3=C2O)CC(=O)OC)O</smiles> is a naphthopyran that is 3,4-dihydro-naphtho[2,3-c]pyran-1-one which is sustituted by a 2-methoxy-2-oxoethyl group at position 3, a methoxy group at position 7, and hydroxy groups at positions 9 and 10 (the 3S enantiomer). It is produced by the fungus Paecilomyces variotii, isolated from the larvae of the mountain pine beetle Dendroctonus ponderosae. The biological precursor of viriditoxin. It has a role as a fungal metabolite. It is a heptaketide, a member of phenols, a methyl ester, a delta-lactone and a naphtho-alpha-pyrone.


The molecule <smiles>C[NH+](C)CC(=O)NC1=CC2=C(NC(=O)C3=CC=CC=C23)C=C1</smiles> <smiles>C[NH+](C)CC(=O)NC1=CC2=C(NC(=O)C3=CC=CC=C23)C=C1</smiles> is A tertiary ammonium ion obtained by protonation of the tertiary amino group of PJ34. It is the major species at pH 7.3. It is a conjugate acid of PJ34 . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>CC(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)=C\C(O)=O</smiles> <smiles>CC(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)=C\C(O)=O</smiles> is phaseic acid. It has the role of metabolite . It is a conjugate acid of phaseic acid anion . It is also related to or classified as apo carotenoid sesquiterpenoid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3O[C@@H](CCC3C=C2)C4=CC=5OCOC5C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3O[C@@H](CCC3C=C2)C4=CC=5OCOC5C=C4)CO</smiles> is 7-Hydroxy-3',4'-methylenedioxyflavan 7-O-beta-D-glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(CC[NH3+])C[C@@H](C(=O)[O-])NC(=O)CC[NH3+]</smiles> is a peptide cation that is the conjugate acid of beta-alanyl-L-lysine zwitterion, arising from the protonation of one of the amino groups. Major species at pH 7.3. It is a conjugate acid of a beta-alanyl-L-lysine zwitterion.


The molecule <smiles>C12=C(N=C(C=N1)[C@H]([C@H](C)O)O)C(NC(=N2)N)=O</smiles> <smiles>C12=C(N=C(C=N1)[C@H]([C@H](C)O)O)C(NC(=N2)N)=O</smiles> is A biopterin in which the 1,2-dihydroxypropyl group has (1R,2S)-configuration; naturally occurring form. It is also related to or classified as biopterin  .


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 acyclic mixed acid anhydride obtained by condensation of one of the carboxy group of pyridinium-3-sulfanylcarbonyl-5-carboxylic acid mononucleotide with the phosphste group of AMP. Its functional parent is pyridinium-3,5-biscarboxylic acid mononucleotide . Its functional parent is adenosine 5'-monophosphate . It is a conjugate acid of 1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate(3-) . It is also related to or classified as pyridine nucleotide , adenosine 5'-phosphate , acyclic mixed acid anhydride .


The molecule <smiles>[H]C1(OC2(OC(CC=CC=3N=C(OC3)C(C)CCNC(=O)C(O)C(O)C(N(C)C)COC)C(C)C(O)C2)C(C)(C)C1OP(=O)(O)O)C(OC)CC(O)C(C)C(O)C(C=C(C(=CC=CC(=CC#N)C)C)C)C</smiles> <smiles>[H]C1(OC2(OC(CC=CC=3N=C(OC3)C(C)CCNC(=O)C(O)C(O)C(N(C)C)COC)C(C)C(O)C2)C(C)(C)C1OP(=O)(O)O)C(OC)CC(O)C(C)C(O)C(C=C(C(=CC=CC(=CC#N)C)C)C)C</smiles> is A natural product with formula C50H81N4O15P. It is a cytotoxic compound isolated from the Japanese marine sponge Discodermia calyx. It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor . It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as secondary carboxamide  . It is also related to or classified as nitrile  . It is also related to or classified as ether  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as organic phosphate , oxaspiro compound , 1,3-oxazoles , tertiary amino compound , olefinic compound .


The molecule <smiles>[Tl]</smiles> <smiles>[Tl]</smiles> is A metallic element first identified and named from the brilliant green line in its flame spectrum (from Greek thetaalphalambdalambdaomicronsigma, a green shoot). It is also related to or classified as post-transition metal atom , boron group element atom .


The molecule <smiles>O=C1OC[C@]2([C@H]3[C@@]([C@H](C(=C)CC3)CO[C@@H](C(=O)O)[C@@H](C(=O)OC[C@]4([C@H]5[C@@]([C@@H](CO[C@H]([C@@H]1CC(=O)O)C(=O)O)C(=C)CC5)(CCC4)C)C)CC(=O)O)(CCC2)C)C</smiles> <smiles>O=C1OC[C@]2([C@H]3[C@@]([C@H](C(=C)CC3)CO[C@@H](C(=O)O)[C@@H](C(=O)OC[C@]4([C@H]5[C@@]([C@@H](CO[C@H]([C@@H]1CC(=O)O)C(=O)O)C(=C)CC5)(CCC4)C)C)CC(=O)O)(CCC2)C)C</smiles> is Cryptoporic acid D. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CNCC1=CC=C(C=C1)C1=CC2=CC(F)=CC(C(N)=O)=C2O1</smiles> <smiles>CNCC1=CC=C(C=C1)C1=CC2=CC(F)=CC(C(N)=O)=C2O1</smiles> is A member of the class of 1-benzofurans that is 1-benzofuran substituted by 4-[(methylamino)methyl]phenyl, fluoro and aminocarbonyl groups at positions 2, 5, and 7, respectively. It is a potent inhibitor of poly(ADP-ribose) polymerases PARP1 and PARP2 (IC50 of 3.2 nM and 1.9 nM, respectively). The compound exhibits anti-cancer properties and has also shown promising antiviral activity against the virus that causes COVID-19. 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 primary carboxamide  . It is also related to or classified as organofluorine compound  . It is also related to or classified as 1-benzofurans , secondary amino compound .


The molecule <smiles>C1(=CNC2=C1C=CC(=C2)Cl)C[C@H](C(=O)O)N</smiles> <smiles>C1(=CNC2=C1C=CC(=C2)Cl)C[C@H](C(=O)O)N</smiles> is A D-alpha-amino acid that is 6-chlorotryptophan in which the chiral centre has D- (R-) configuration. It is also related to or classified as 6-chlorotryptophan  . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as D-tryptophan derivative .


The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a cholanic acid conjugate anion. It has a role as a human metabolite. It is a conjugate base of a taurolithocholic acid.


The molecule <smiles>O=C1C=C2C3=C(OC([C@@]2(O)CC1)(C)C)C=CC(=C3)O</smiles> <smiles>O=C1C=C2C3=C(OC([C@@]2(O)CC1)(C)C)C=CC(=C3)O</smiles> is (+/-)-cochlearol X. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>Oc1ccc2c(O)cc(nc2c1O)C([O-])=O</smiles> <smiles>Oc1ccc2c(O)cc(nc2c1O)C([O-])=O</smiles> is the conjugate base of 7,8-dihydroxykynurenic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC(C)C(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N</smiles> <smiles>CC(C)C(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N</smiles> is the diphosphate of thiamine(1+), substituted at C-2 of the thiazole ring by a hydroxylated sec-butyl group. It has the role of mouse metabolite . It is also related to or classified as thiamine phosphate , 1,3-thiazolium cation , aminopyrimidine .


The molecule <smiles>C[C@@H](C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl</smiles> is a methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has S configuration. It is the (much less active) enantiomer of the proherbicide haloxyfop-P-methyl. It derives from a (S)-haloxyfop. It is an enantiomer of a haloxyfop-P-methyl.


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 acyclic mixed acid anhydride obtained by condensation of one of the carboxy group of pyridinium-3,5-biscarboxylic acid mononucleotide with the phosphste group of AMP. Its functional parent is pyridinium-3,5-biscarboxylic acid mononucleotide . Its functional parent is adenosine 5'-monophosphate . It is a conjugate acid of 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate(3-) . It is also related to or classified as pyridine nucleotide , adenosine 5'-phosphate , acyclic mixed acid anhydride .


The molecule <smiles>O1C(CCCC1(C)C=C)(C)C</smiles> <smiles>O1C(CCCC1(C)C=C)(C)C</smiles> is A member of the class of oxanes carrying a vinyl substituent at position 2 as well as three methyl substituents at positions 2, 6 and 6. It is also related to or classified as oxanes , olefinic compound .


The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with octanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. It is a sulfoglycolipid, a polyacyl alpha,alpha-trehalose derivative and an octanoate ester. It derives from an alpha,alpha-trehalose.


The molecule <smiles>[Ge]</smiles> <smiles>[Ge]</smiles> is germanium atom.  It is also related to or classified as nonmetal atom  . It is also related to or classified as metalloid atom , carbon group element atom .


The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)C34C1(O3)[C@H](O[C@H]5[C@@H]4OC(=O)C5)CCC</smiles> <smiles>O=C1C2=C(O)C=CC=C2C(=O)C34C1(O3)[C@H](O[C@H]5[C@@H]4OC(=O)C5)CCC</smiles> is (11S,15R,17R)-4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)[O-]</smiles> is a flavonoid oxoanion that is the conjugate base of formononetin, obtained by deprotonation of the 7-hydroxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a formononetin.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate. Major structure at pH 7.3 It is a conjugate base of a (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate.


The molecule <smiles>CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)NS(=O)(=O)C</smiles> is a member of the class of quinolines that is the amide obtained by formal condensation of the carboxy group of 3-[(methanesulfonyl)amino]-2-phenylquinoline-4-carboxylic acid with the amino group of (1S)-1-phenylpropan-1-amine. A neurokinin-3 receptor antagonist that has been trialled as a potential drug for treatment of schizophrenia and menopausal symptoms. It has a role as a neurokinin-3 receptor antagonist and an antipsychotic agent. It is a member of quinolines, a secondary carboxamide, a sulfonamide and an aromatic amide.


The molecule <smiles>O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OCCN)O)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@H]4O)O[C@]5(O[C@@]([C@@H]([C@H](C5)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)[C@H](O3)CO)O)NC(C)=O)O)O</smiles> <smiles>O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OCCN)O)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@H]4O)O[C@]5(O[C@@]([C@@H]([C@H](C5)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)[C@H](O3)CO)O)NC(C)=O)O)O</smiles> is A pentasaccharide derivative consisting of beta-D-galactose at the reducing end linked glycosidically to a 2-aminoethyl group, while having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosyl moiety at the 3-position. Its functional parent is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp . It is also related to or classified as glycoside  . It is also related to or classified as pentasaccharide derivative .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)O)O</smiles> is an acyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of caffeic acid. It derives from a caffeic acid. It is a conjugate acid of a caffeoyl-CoA(4-).


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A glycosylglucose consisting of beta-D-xylopyranose and D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-xylose . Its functional parent is D-glucopyranose . It is also related to or classified as glycosylglucose .


The molecule <smiles>C[C@H]1C(N(C2=C(N1)N=C(NC2=O)N)C=O)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O)O</smiles> is trianion of N(5)-formyl-5,6,7,8-tetrahydromethanopterin arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is a dicarboxylic acid dianion and an organophosphate oxoanion. It is a conjugate base of a N(5)-formyl-5,6,7,8-tetrahydromethanopterin.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino pentasaccharide consisting of beta-D-galactose at the reducing end having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosyl moiety at the 3-position. It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>CCCCCCC[C@@H]1[C@@]([C@@H](C2=C(O1)O[C@@H](C2=O)C)O)(C)O</smiles> is a furopyran that is 5,6-dihydro-4H-furo[2,3-b]pyran-3(2H)-one which is substituted by hydroxy groups at positions 4 and 5, methyl groups at positions 2 and 5, and a heptyl group at position 6 (the 2R,4R,5S,6R stereoisomer). Isolated from the mangrove fungus Aigialus parvus BCC 5311 and from Phaeoacremonium sp., an endophytic fungus from Senna spectabilis. It has a role as a fungal metabolite and an antifungal agent. It is a furopyran, a tertiary alcohol, a secondary alcohol, a cyclic ketone and a ketene acetal.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(2,5-difluorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[45Sc]</smiles> is the stable isotope of scandium with relative atomic mass 44.955910, 100 atom percent natural abundance and nuclear spin 7/2.


The molecule <smiles>OCC1(O)OCC=CC1=O</smiles> <smiles>OCC1(O)OCC=CC1=O</smiles> is A metabolite isolated from morels (e.g. Morchella costata) and red algae (e.g. Gracilariopsis lemaneiformis). It has the role of algal metabolite . It is also related to or classified as 3-pyrones .


The molecule <smiles>C[C@H]1[C@@H]2CC[C@]3([C@@]4(O3)CC=C([C@@H]4[C@H]2OC1=O)C)C</smiles> is an organic heterotetracyclic compound and guaianolide sesquiterpene lactone that is arglabin in which the exocyclic double bond has been reduced to a single bond. It is found in Artemesia adamsii. It has a role as a metabolite. It is a gamma-lactone, an epoxide, an organic heterotetracyclic compound and a sesquiterpene lactone. It derives from an arglabin.


The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C(=C1)NC(=O)C(O2)O</smiles> is a benzoxazine bearing hydroxy and oxo substituents at positions 2 and 3 respectively. It has a role as an allelochemical and a plant metabolite. It is a benzoxazine, a lactam and a lactol.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> is N-[(5R,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N</smiles> is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oleic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is coenzyme A . It is a conjugate acid of oleoyl-CoA(4-) . It is also related to or classified as octadecenoyl-CoA  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(CC(=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 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-hydroxydocosanoyl-CoA. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxydocosanoyl-CoA.


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


The molecule <smiles>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[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is a heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.


The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)/C=C/C3=CC=CC=C3)/C=C(/CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\\C)\\C)O</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, a cinnamate ester and a tertiary alpha-hydroxy ketone.


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


The molecule <smiles>CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C(=O)C=C2)C5=CC(=C(C=C5N3)OC)O)C(=O)OC</smiles> is an indole alkaloid that is jerantinine A substituted with an oxo group at position 13. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a lactam, a member of phenols, an organic heteropentacyclic compound and a methyl ester. It derives from a jerantinine A.


The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-12414. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C[C@@H](C(=O)O)N</smiles> is a L-tryptophan derivative that is L-tryptophan in which the hydrogen attached to the indole nitrogen replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a monosaccharide derivative, a N-glycosyl compound, a L-tryptophan derivative and a non-proteinogenic L-alpha-amino acid. It derives from a beta-D-glucose.


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


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(5S,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)OCC(CO)O</smiles> is a fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of erucic acid. It has a role as a food emulsifier. It is a 1-monoglyceride and a fatty acid ester. It derives from a glycerol and an erucic acid.


The molecule <smiles>CCCC(=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</smiles> is a short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of butyric acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A and a butyric acid. It is a conjugate acid of a butyryl-CoA(4-).


The molecule <smiles>CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl</smiles> is an N-arylpiperazine that is cis-ketoconazole in which the imidazol-1-yl group is replaced by a 1,2,4-triazol-1-yl group and in which the actyl group attached to the piperazine moiety is replaced by a p-[(+-)1-sec-butyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl group. A potent P-glycoprotein and CYP3A4 inhibitor, it is used as an antifungal drug for the treatment of various fungal infections, including aspergillosis, blastomycosis, candidiasis, chromoblastomycosis, coccidioidomycosis, cryptococcosis, histoplasmosis, and sporotrichosis. It has a role as a P450 inhibitor, an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor and a Hedgehog signaling pathway inhibitor. It is a member of triazoles, a dioxolane, a N-arylpiperazine, a dichlorobenzene, a cyclic ketal, a conazole antifungal drug, a triazole antifungal drug and an aromatic ether.


The molecule <smiles>[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc5c(N)ncnc15)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O</smiles> <smiles>[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc5c(N)ncnc15)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O</smiles> is an organophosphate oxoanion that is the anion of adenosylcobinamide guanosyl diphosphate with overall charge -1, arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC1=C(C(CCC1)(C)CO)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C</smiles> is a retinoid that consists of all-trans-retinoic acid bearing an hydroxy substituent at position 16. It is a retinoid and a hydroxy monocarboxylic acid. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-16-hydroxyretinoate.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C</smiles> is N-[(4S,7R,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](CO)O)O[C@@H]5[C@@H](C[C@@](O[C@@H]5[C@@H](CO)O)(C(=O)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO)O)O)O)CO)O)O</smiles> is a branched amino hexasaccharide consisting of a linear chain of a N-acetyl-alpha-D-glucosamine residue, two L-glycero-alpha-D-manno-heptose (Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (Kdo) residue in a (1->2), (->3), (1->5) sequence, to the Hep residue nearest to the Kdo is linked also (1->4) a beta-D-glucose residue, with the Kdo residue also carrying a further Kdo residue linked (2->4). Corresponds to a fragment of an inner core lipooligosaccharide epitope from Neisseria meningitidis. It is an amino hexasaccharide and a glucosamine oligosaccharide.


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


The molecule <smiles>CCCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 2-methylhexenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-), a 2,3-saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 2-methylhexenoyl-CoA.


The molecule <smiles>O=C(C#N)c1ccccc1</smiles> <smiles>O=C(C#N)c1ccccc1</smiles> is benzoyl cyanide. Its functional parent is benzoic acid . It is also related to or classified as alpha-ketonitrile , aromatic ketone .


The molecule <smiles>C1([C@H]2OC3=C(C[C@@H]2O)C(=CC(=C3)O)O)=CC=C(C(=C1)OC)O</smiles> <smiles>C1([C@H]2OC3=C(C[C@@H]2O)C(=CC(=C3)O)O)=CC=C(C(=C1)OC)O</smiles> is A member of the class of catechins that is (+)-catechin in which the hydroxy group at position 3' has been replaced by a methoxy group. It is a metabolite of (+)-catechin, a major polyphenol found in several fruits and vegetables. It has the role of plant metabolite . Its functional parent is (+)-catechin . It is also related to or classified as catechin  . It is also related to or classified as monomethoxybenzene , polyphenol .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)OCCO)O</smiles> is a benzoate ester obtained by the formal condensation of carboxy group of salicylic acid with one of the hydroxy groups of ethylene glycol It is a member of phenols, a primary alcohol and a member of salicylates. It derives from an ethylene glycol and a salicylic acid.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H](C=C(O6)C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O</smiles> is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by 1->4 linkages. Sequence: DUA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin hexasaccharide, an amino hexasaccharide and an oligosaccharide sulfate.


The molecule <smiles>CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OP(O)(O)=O)N(C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C</smiles> <smiles>CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OP(O)(O)=O)N(C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C</smiles> is the 2'-O-phospho derivative of oleandomycin. Its functional parent is oleandomycin . It is a conjugate acid of oleandomycin 2'-O-phosphate(1-) . It is also related to or classified as aminoglycoside phosphate .


The molecule <smiles>OC(=O)CCC1=CC=C(OS(O)(=O)=O)C=C1</smiles> <smiles>OC(=O)CCC1=CC=C(OS(O)(=O)=O)C=C1</smiles> is an aryl sulfate that is phenyl hydrogen sulfate substituted by a 2-carboxyethyl group at position 4. It is a human xenobiotic metabolite found in human plasma and urine after thyme consumption. It has the role of human xenobiotic metabolite . It is also related to or classified as monocarboxylic acid , aryl sulfate .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)O</smiles> is a very long-chain omega-6 fatty acid that is tetracosanoic acid having four double bonds located at positions 11, 14, 17 and 20 (the 11Z,14Z,17Z,20Z-isomer). It is an omega-6 fatty acid and a hexacosatetraenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z)-hexacosatetraenoate.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)/C=C/CN(C)C</smiles> is a quinoline compound having a cyano group at the 3-position, a 3-chloro-4-(2-pyridylmethoxy)anilino group at the 4-position, a 4-dimethylamino-trans-but-2-enoylamido group at the 6-position, and an ethoxy group at the 7-position. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinolines and a nitrile.


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


The molecule <smiles>C/C(=C\\C1CCCC2=C1C3=C(O2)C=CC(=C3)O)/C=C(/C=C/C(=O)O)\\OC</smiles> is a monocarboxylic acid that is (2E,4Z,6E)-4-methoxy-6-methylhepta-2,4,6-trienoic acid substituted at position 7 by an 8-hydroxy-1,2,3,4-tetrahydrodibenzofuran-1-yl group. It has a role as a metabolite. It is an enol ether, a member of dibenzofurans, a member of phenols and an alpha,beta-unsaturated monocarboxylic acid.


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>C1=CC(=CN=C1)C(=O)CCC=O</smiles> is a member of the class of butanals that is succinic semialdehyde in which the hydroxy group of the carboxylic acid function is replaced by a pyridin-3-yl group. It is a member of butanals, a member of pyridines and an aromatic ketone.


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


The molecule <smiles>CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)O)C</smiles> is a derivative of vindoline lacking the 11-O-methyl and 17-O-acetyl substituents. It is a vinca alkaloid, a methyl ester, a secondary alcohol and a tertiary alcohol. It derives from a vindoline. It is a conjugate base of an 11-O-demethyl-17-O-deacetylvindolinium(1+).


The molecule <smiles>O1[C@H]([C@@H](O)[C@@H](O)C1O)[C@@H](O)CO</smiles> <smiles>O1[C@H]([C@@H](O)[C@@H](O)C1O)[C@@H](O)CO</smiles> is A mannofuranose that has L configuration. It is also related to or classified as mannofuranose  .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)NC1=C(N=C(N=C1N)C2=NN(C3=C2C=CC=N3)CC4=CC=CC=C4F)N</smiles> is a member of the class of pyrazolopyridines that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-fluorobenzyl and 4,6-diamino-5-[(methoxycarbonyl)amino]pyrimidin-2-yl groups at positions 1 and 3, respectively. It is an active metabolite of riociguat and a soluble guanylate cyclase stimulator developed by Bayer for the treatment of erectile dysfunction and heart failure. It has a role as a soluble guanylate cyclase activator, an antihypertensive agent, a drug metabolite and a vasodilator agent. It is a pyrazolopyridine, a member of monofluorobenzenes, a carbamate ester and an aminopyrimidine.


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-chloro-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC=O</smiles> is an aldehyde that consists of ethane bearing a formyl substituent. The parent of the class of propanals. It has a role as an Escherichia coli metabolite. It is an alpha-CH2-containing aldehyde and a member of propanals.


The molecule <smiles>Oc1ccc(cc1O)C(=O)CCl</smiles> <smiles>Oc1ccc(cc1O)C(=O)CCl</smiles> is 2-chloro-3',4'-dihydroxyacetophenone. It is also related to or classified as acetophenones , alpha-chloroketone , aromatic ketone .


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


The molecule <smiles>OC(C1C[C@@H]2CC[N@]1C[C@@H]2C=C)c1ccnc2ccccc12</smiles> <smiles>OC(C1C[C@@H]2CC[N@]1C[C@@H]2C=C)c1ccnc2ccccc12</smiles> is cinchonan or (8S)-cinchonan in which one of the hydrogens at position 9 is substituted by hydroxy. It is also related to or classified as quinolines .


The molecule <smiles>C1=CC=C(C=C1)N=C=S</smiles> is an isothiocyanate having a phenyl group attached to the nitrogen; used for amino acid sequencing in the Edman degradation. It has a role as an allergen and a reagent.


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylgalactose comprising two beta-D-galactose units joined via a (1->3)-linkage. It has the role of epitope . It is also related to or classified as glycosylgalactose .


The molecule <smiles>C(C(C(C(=O)O)O)C(=O)O)[P+](=O)O</smiles> is a 2-hydroxydicarboxylic acid that is 2-hydroxy-3-methylbutanedioic acid in which one of the methyl hydrogens is replaced by a phosphino group It has a role as a bacterial metabolite. It is a 2-hydroxydicarboxylic acid and a member of phosphinic acids. It is a conjugate acid of a phosphinomethylisomalate(3-).


The molecule <smiles>[Na+].C(/C=C/C([O-])=O)([O-])=O.[Na+]</smiles> <smiles>[Na+].C(/C=C/C([O-])=O)([O-])=O.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the protons from the carboxy groups of fumaric acid by sodium ions. It has the role of food acidity regulator . It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@@H]1[C@H]([C@H](C(=C(C1=O)OC)OC)O)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is an enone that is cyclohex-2-en-1-one substituted by a hydroxy group at position 4, methoxy groups at positions 2 and 3, a methyl group at position 6 and a (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl group at position 5 (the 4R,5R,6R stereoisomer). It is isolated from the solid-state fermented mycelium of the fungus Antrodia camphorata and has been found to exhibit potent cytotoxicity against a number of human cancer cell lines. However, a synthesis-enabled biological re-examination published in 2016, revealed minimal in vitro and in vivo antitumour activity in preclinical models. It has a role as an antineoplastic agent and a fungal metabolite. It is an enone, a secondary alcohol and an enol ether.


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O)O)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@H]4O)O[C@]5(O[C@@]([C@@H]([C@H](C5)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)[C@H](O3)CO)O)NC(C)=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[C@H]8[C@@H]([C@H]([C@H](O[C@@H]9O[C@@H]([C@@H]([C@@H]([C@H]9O)O[C@]%10(O[C@@]([C@@H]([C@H](C%10)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)[C@H](O8)CO)O)NC(C)=O)O</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O)O)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@H]4O)O[C@]5(O[C@@]([C@@H]([C@H](C5)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)[C@H](O3)CO)O)NC(C)=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[C@H]8[C@@H]([C@H]([C@H](O[C@@H]9O[C@@H]([C@@H]([C@@H]([C@H]9O)O[C@]%10(O[C@@]([C@@H]([C@H](C%10)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)[C@H](O8)CO)O)NC(C)=O)O</smiles> is A ten-membered branched glucosamine oligosaccharide consisting of two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose units connected via a beta-(1->4) linkage from the galactose of one unit to the glucose of the other. It is also related to or classified as glucosamine oligosaccharide , amino decasaccharide .


The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)O)C(=O)O)N)O</smiles> is a tripeptide composed of L-threonine, L-tryptophan, and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-tryptophan and a L-aspartic acid.


The molecule <smiles>CC1=NC(=CC=C1)C#CC2=CC=CC=C2</smiles> is a methylpyridine that coinsists of 2-methylp[yridine bearing an additional phenylethynyl group at position 6. Potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 receptors. Centrally active following systemic administration in vivo. Reverses mechanical hyperalgesia in the inflamed rat hind paw. It has a role as a metabotropic glutamate receptor antagonist and an anxiolytic drug. It is a member of methylpyridines and an acetylenic compound. It is a conjugate base of a 2-methyl-6-(phenylethynyl)pyridinium(1+). It derives from a hydride of an acetylene.


The molecule <smiles>[H]C(=O)Nc1c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)nc(N)[nH]c1=O</smiles> <smiles>[H]C(=O)Nc1c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)nc(N)[nH]c1=O</smiles> is the 5-N-formyl derivative of 2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate. It is a conjugate acid of 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-) . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as ribose monophosphate , pyrimidone , aminopyrimidine , formamidopyrimidine .


The molecule <smiles>Oc1cc(O)c2C(=O)C(=C(O)C(=O)c2c1)C1=C(O)C(=O)c2cc(O)cc(O)c2C1=O</smiles> <smiles>Oc1cc(O)c2C(=O)C(=C(O)C(=O)c2c1)C1=C(O)C(=O)c2cc(O)cc(O)c2C1=O</smiles> is A ring assembly compound consisting of two flaviolin units joined by a 3,3'-linkage. Its functional parent is flaviolin . It is a conjugate acid of 3,3'-biflaviolin 2,2'-diolate . It is also related to or classified as ring assembly .


The molecule <smiles>COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)CCCO)CO)O</smiles> is a neolignan that consists of a 2,3-dihydro-1,4-benzodioxine ring substituted by a hydroxymethyl group at position 3, a 3-hydroxypropyl group at position 7 and a 4-hydroxy-3-methoxyphenyl group at position 2. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a neolignan, a triol, an oxacycle and a member of guaiacols.


The molecule <smiles>[H][C@@]12C[C@H](O)C(=C)[C@]1([H])[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C</smiles> <smiles>[H][C@@]12C[C@H](O)C(=C)[C@]1([H])[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C</smiles> is A sesquiterpene lactone that is decahydroazuleno[4,5-b]furan-2(3H)-one substituted by methylidene groups at positions 3, 6 and 9 and a hydroxy group at position 8. It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , guaiane sesquiterpenoid , sesquiterpene lactone .


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


The molecule <smiles>CN(C)CCC1=C2C(=C(C(=C1SC)OC)OC)SC3=C(C(=C(C(=C3S2)OC)OC)SC)CCN(C)C</smiles> is a member of the class of thianthrenes that is thianthrene substituted by methoxy groups at positions 3, 4, 8 and 9, methylsulfanyl groups at positions 2 and 7 and 2-(dimethylamino)ethyl groups at positions 1 and 6. Isolated from the ascidian Lissoclinum badium, it exhibits cytotoxicity against human cancer cells. It has a role as a marine metabolite, an animal metabolite and an antineoplastic agent. It is a member of thianthrenes, an aryl sulfide, a tertiary amino compound and an aromatic ether.


The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](O)C(OC2)O</smiles> <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](O)C(OC2)O</smiles> is A disaccharide consisting of a beta-D-galactopyranose residue joined to a D-xylopyranose residue by a (1->4) glycosidic bond. Used to diagnose hypolactasia (lactose intolerance as a result of lactase deficiency) via presence of D-xylose after cleavage by lactase. It has the role of diagnostic agent . Its functional parent is beta-D-galactose . Its functional parent is D-xylopyranose . It is also related to or classified as glycosylxylose .


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


The molecule <smiles>CC1=CC(=C(C=C1O)NC2=NC=NC3=C2C=CC(=C3)OCC4=CC=CC=C4)F</smiles> is a member of the class of quinazolines carrying 2-fluoro-4-methyl-5-hydroxyanilino and benzyloxy substituents at positions 4 and 7 respectively. It has a role as a vascular endothelial growth factor receptor antagonist. It is a benzyl ether, an aromatic ether, a member of quinazolines, a secondary amino compound, a substituted aniline, a halophenol, a member of monofluorobenzenes, an organic cation and a fluorophenol. It is a conjugate base of a ZM 323881(1+).


The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@H]1C)C)OC)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is 1-cyclohexyl-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OCCN)O)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@H]4O)O[C@]5(O[C@@]([C@@H]([C@H](C5)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)[C@H](O3)CO)O)NC(C)=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[C@H]8[C@@H]([C@H]([C@H](O[C@@H]9O[C@@H]([C@@H]([C@@H]([C@H]9O)O[C@]%10(O[C@@]([C@@H]([C@H](C%10)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)[C@H](O8)CO)O)NC(C)=O)O</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OCCN)O)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@H]4O)O[C@]5(O[C@@]([C@@H]([C@H](C5)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)[C@H](O3)CO)O)NC(C)=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[C@H]8[C@@H]([C@H]([C@H](O[C@@H]9O[C@@H]([C@@H]([C@@H]([C@H]9O)O[C@]%10(O[C@@]([C@@H]([C@H](C%10)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)[C@H](O8)CO)O)NC(C)=O)O</smiles> is A decasaccharide derivative consisting of two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose units connected via a beta-(1->4) linkage from the galactose of one unit to the glucose of the other, with a 2-aminoethyl group linked glycosidically to the galactose residue at the reducing end. Its functional parent is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)]-beta-D-Galp . It is also related to or classified as glycoside  . It is also related to or classified as decasaccharide derivative .


The molecule <smiles>C[N+](C)(C)CC(=O)O</smiles> is a quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and carboxymethyl. It has a role as a fundamental metabolite. It is a conjugate acid of a glycine betaine.


The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1/C=C/[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)C3=CC=CC=C3)OC)OC</smiles> is a macrolide and an agent highly effective against plant-pathogenic fungi. It was extensively researched for agricultural use until it was discovered to be a teratogen. It has a role as a bacterial metabolite, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a teratogenic agent. It is a macrolide, an ether, a cyclic hemiketal and an olefinic compound.


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


The molecule <smiles>CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C</smiles> is an aminopyrimidine that is N,N,4,5-tetramethylpyrimidin-2-amine substituted by a (dimethylcarbamoyl)oxy group at position 4. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an agrochemical, an environmental contaminant, a xenobiotic and an insecticide. It is a carbamate ester, an aminopyrimidine and a tertiary amino compound. It derives from a dimethylcarbamic acid.


The molecule <smiles>C[C@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C</smiles> <smiles>C[C@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C</smiles> is LSM-12401. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S(C1(N(C(=O)C2(SC)CC=3C(N2C1=O)C(OC(=O)C)C=CC3)C)CO)C</smiles> <smiles>S(C1(N(C(=O)C2(SC)CC=3C(N2C1=O)C(OC(=O)C)C=CC3)C)CO)C</smiles> is 6-acetylbis(methylthio)gliotoxin. 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(=O)O)O)O</smiles> is a trionic acid that consists of propionic acid substituted at positions 2 and 3 by hydroxy groups. It has a role as a fundamental metabolite. It derives from a propionic acid. It is a conjugate acid of a glycerate.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COP(=O)(C(C(Cl)(Cl)Cl)O)OC</smiles> is a phosphonic ester that is dimethyl phosphonate in which the hydrogen atom attched to the phosphorous is substituted by a 2,2,2-trichloro-1-hydroxyethyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an EC 3.1.1.8 (cholinesterase) inhibitor, an anthelminthic drug and an insecticide. It is an organic phosphonate, a phosphonic ester and an organochlorine compound.


The molecule <smiles>[H+].C(CC(=O)[O-])C(C(C(=O)[O-])O)C(=O)[O-]</smiles> is a tricarboxylic acid dianion. It is a conjugate base of a homoisocitrate(1-). It is a conjugate acid of a homoisocitrate(3-).


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is an L-Fucp-(1->2)-[D-Galp-(1->3)]-D-Galp in which the both the L-fucosyl group at position 2 and the D-galactosyl groups at position 3 have alpha- configuration.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)CC(=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</smiles> is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoicosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a 3-oxoicosanoic acid. It is a conjugate acid of a 3-oxoicosanoyl-CoA(4-).


The molecule <smiles>CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)N5CCN(CC5)C</smiles> <smiles>CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)N5CCN(CC5)C</smiles> is 4-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[(4-methyl-1-piperazinyl)-oxomethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CCCC(=O)O[C@@H]1C[C@H]2[C@]([C@@H]([C@H]([C@@H]([C@]23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)O)OC(=O)C)C)(C)CCC(=C)C=C</smiles> is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, an acetate ester, a butyrate ester, a cyclic ether, a secondary alcohol and an organic heterotricyclic compound.


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


The molecule <smiles>C(=N)=O</smiles> is a colourless, volatile, poisonous inorganic compound with the formula HNCO; the simplest stable chemical compound that contains carbon, hydrogen, nitrogen, and oxygen, the four most commonly-found elements in organic chemistry and biology. It is a hydracid and a one-carbon compound. It is a conjugate acid of a cyanate. It is a tautomer of a cyanic acid.


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCCCN)N</smiles> is an L-lysine derivative that is the amide obtained by formal condensation of the carboxy group of L-lysine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-lysine derivative.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCCCC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCCCC4</smiles> is N-[(5S,6S,9S)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN(C1=CC=C(C2=NON=C12)[N+](=O)[O-])[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCCC(=O)O</smiles> is a tripeptide comprising in sequence alpha-aspartyl, lysyl residue and beta-alanyl residues, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety. It has a role as a peptide probe.


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A disaccharide that is D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-L-fucopyranoside. Its functional parent is D-galactopyranose .  It is also related to or classified as beta-L-fucoside  . It is also related to or classified as glycosylgalactose .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a member of the class of 5beta-cholanic acids that is (5beta)-cholan-24-oic acid substituted by alpha-hydroxy groups at positions 3 and 6. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a member of 5beta-cholanic acids, a 6alpha,20xi-murideoxycholic acid and a C24-steroid. It derives from a cholic acid. It is a conjugate acid of a hyodeoxycholate.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(4R,7R,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O</smiles> is an anthocyanin cation that is petunidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, a polyphenol and an aromatic ether. It derives from a trans-4-coumaric acid and a petunidin.


The molecule <smiles>CC(=O)CBr</smiles> <smiles>CC(=O)CBr</smiles> is an alpha-bromoketone that is acetone in which one of the hydrogens is replaced by a bromine atom. A poweful lachrymator, it was formerly used as a chemical weapon. It has the role of lachrymator . Its functional parent is acetone . It is also related to or classified as alpha-bromoketone .


The molecule <smiles>CCN(C(C)=O)c1cccc(c1)-c1ccnc2c(cnn12)C#N</smiles> <smiles>CCN(C(C)=O)c1cccc(c1)-c1ccnc2c(cnn12)C#N</smiles> is A pyrazolo[1,5-a]pyrimidine having a nitrile group at position 3 and a 3-(N-ethylacetamido)phenyl substituent at the 7-position. It has the role of anxiolytic drug . It has the role of central nervous system depressant . It has the role of anticonvulsant . It has the role of sedative . It is also related to or classified as nitrile  . It is also related to or classified as pyrazolopyrimidine .


The molecule <smiles>C1=C([C@H]([C@@H]([C@H]([C@H]1OP(=O)(O)O)O)O)O)CO</smiles> is a cyclitol phosphate that is valienol carrying a sigle monophosphate group at position 1. It is a conjugate acid of a valienol 1-phosphate(2-).


The molecule <smiles>C=1C=C(C=CC1OS(=O)(=O)O)CCCCC(O)=O</smiles> <smiles>C=1C=C(C=CC1OS(=O)(=O)O)CCCCC(O)=O</smiles> is 5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate. It is also related to or classified as aryl sulfate , fatty acid derivative .


The molecule <smiles>CC(=C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H]4CCCN4C3=O)C5=C(N2)C=C(C=C5)OC)C</smiles> is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi. A potent and specific inhibitor of the breast cancer resistance protein multidrug transporter. It has a role as a mycotoxin and a breast cancer resistance protein inhibitor. It is an indole alkaloid, an organic heteropentacyclic compound and an aromatic ether.