The molecule <smiles>C1=CC=C2C(=C1)C3=CC=CC=C3S2</smiles> is a mancude organic heterotricyclic parent that consists of a thiophene ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions. It has a role as a keratolytic drug. It is a member of dibenzothiophenes and a mancude organic heterotricyclic parent.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O</smiles> is a indol-3-yl carboxylic acid that is butanoic acid carrying a 1H-indol-3-yl substituent at position 1. It has a role as a plant hormone, a plant metabolite and an auxin. It derives from a butyric acid. It is a conjugate acid of an indole-3-butyrate.


The molecule <smiles>CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> <smiles>CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is the conjugate base of N-acetyl-D-tryptophan; major species at pH 7.3. Its functional parent is D-tryptophanate . It is also related to or classified as N-acyl-D-alpha-amino acid anion  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA.


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C</smiles> is a penicillanic acid ester that is the [(2,2-dimethylpropanoyl)oxy]methyl ester and prodrug of mecillinam. It has a role as an antiinfective agent, an antibacterial drug and a prodrug. It is a penicillanic acid ester, a penicillin and a pivaloyloxymethyl ester. It derives from a mecillinam.


The molecule <smiles>CC1=CC(=CC(=C1O)O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 5-hydroxy-3-methyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 5-hydroxy-3-methyl-L-tyrosine.


The molecule <smiles>C/C(=C/CCC(=O)C)/CC/C=C(/C)\\CCC=O</smiles> is a sesquiterpenoid that is (4Z,8Z)-4,8-dimethyltrideca-4,8-diene carrying two oxo substituents at positions 1 and 12. A product from bacterial degradation of rubber. It has a role as a bacterial xenobiotic metabolite. It is a methyl ketone, an aliphatic aldehyde, a sesquiterpenoid and an olefinic compound.


The molecule <smiles>[Na+].[Na+].[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COP([O-])([O-])=O</smiles> <smiles>[Na+].[Na+].[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COP([O-])([O-])=O</smiles> is an organic sodium salt that is the disodium salt of cortisol phosphate. It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C=C/CCC(=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 fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-hex-4-enoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-hex-4-enoic acid. It is a conjugate acid of an (E)-hex-4-enoyl-CoA(4-).


The molecule <smiles>OCCS</smiles> <smiles>OCCS</smiles> is mercaptoethanol. It has the role of geroprotector . It is also related to or classified as primary alcohol  . It is also related to or classified as alkanethiol  .


The molecule <smiles>CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is A  N-acetyl-L-amino acid that is the N-acetyl derivative of L-tryptophan. It has the role of metabolite . It is a conjugate acid of N-acetyl-L-tryptophanate . It is also related to or classified as N-acetyl-L-amino acid , L-tryptophan derivative .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 16-sinapoyloxypalmitic acid resulting from the deprotonation of the carboxy group. It is a conjugate base of a 16-sinapoyloxypalmitic acid.


The molecule <smiles>[Cl-].[H][N+](C)(C)CCCN1c2ccccc2CCc2ccccc12</smiles> <smiles>[Cl-].[H][N+](C)(C)CCCN1c2ccccc2CCc2ccccc12</smiles> is imipramine hydrochloride. It has the role of antidepressant . It is also related to or classified as hydrochloride .


The molecule <smiles>CSCC[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)N</smiles> is a tetrapeptide composed of one L-cysteine and three L-methionine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine and a L-methionine.


The molecule <smiles>COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N</smiles> is a pyrazolopyridine that is 7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide substituted at position 1 by a 4-methoxyphenyl group and at position 6 by a 4-(2-oxopiperidin-1-yl)phenyl group. It is used for the prevention and treatment of thromboembolic diseases. It has a role as an anticoagulant and an EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is a pyrazolopyridine, a member of piperidones, a lactam and an aromatic ether.


The molecule <smiles>N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> <smiles>N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is the L-enantiomer of tryptophanate. It has the role of animal metabolite . It has the role of plant metabolite . It is also related to or classified as tryptophanate  . It is also related to or classified as L-alpha-amino acid anion  .


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


The molecule <smiles>[C@@]12([C@](CC[C@]([C@@]3([C@]1([C@](CC3)(C(C)C)[H])[H])C)(O2)O)(C)O)[H]</smiles> <smiles>[C@@]12([C@](CC[C@]([C@@]3([C@]1([C@](CC3)(C(C)C)[H])[H])C)(O2)O)(C)O)[H]</smiles> is an organic heterotricyclic compound and sesquiterpenoid that is 11-oxatricyclo[5.3.1.0(2,6)]undecane-1,8-diol which is substituted by methyl groups at positions 5 and 8, and by an isopropyl group at position 5. The absolute stereochemistry is not known; it is either 1R,2S,5R,6R,7R,8R (as shown), or the enantiomer. It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as lactol  . It is also related to or classified as sesquiterpenoid , organic heterotricyclic compound .


The molecule <smiles>CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC</smiles> is a bisbenzylisoquinoline alkaloid resulting from the formal oxidative dimerisation of 4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenol by attachment of the phenolic oxygen of one molecule to the benzene ring of the second (ortho to the phenolic hydroxy group of the latter). It has a role as a plant metabolite. It is a tertiary amino compound, a member of phenols, an aromatic ether, a member of isoquinolines and a bisbenzylisoquinoline alkaloid.


The molecule <smiles>C1=CC=CC=C1C(CC)[NH3+]</smiles> <smiles>C1=CC=CC=C1C(CC)[NH3+]</smiles> is A primary ammonium ion that is the conjugate acid of 1-phenylpropan-1-amine, obtained from the protonation of the amino group. Major microspecies at pH 7.3. It is a conjugate acid of 1-phenylpropan-1-amine . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>CC(=O)NCCCC[NH2+]CCC[NH3+]</smiles> is the dication of N(8)-acetylspermidine. It has a role as a human metabolite. It is a conjugate acid of a N(8)-acetylspermidine.


The molecule <smiles>CC(C(O)=O)C(=O)C(O)=O</smiles> <smiles>CC(C(O)=O)C(=O)C(O)=O</smiles> is 2-methyl-3-oxosuccinic acid. Its functional parent is succinic acid . It is a conjugate acid of 2-methyl-3-oxosuccinate(2-) . It is also related to or classified as dicarboxylic fatty acid , alpha,omega-dicarboxylic acid .


The molecule <smiles>[C@H](C([O-])=O)(NC(C)=O)CC=1C2=CC=CC=C2NC1</smiles> <smiles>[C@H](C([O-])=O)(NC(C)=O)CC=1C2=CC=CC=C2NC1</smiles> is A monocarboxylic acid anion that is the conjugate base of N-acetyl-L-tryptophan, obtained by the deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is L-tryptophanate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCCCCC(=O)CCCCCC\C=C\C[C@@H](O)[C@H](O)[C@@](N)(CO)C(O)=O</smiles> <smiles>CCCCCCC(=O)CCCCCC\C=C\C[C@@H](O)[C@H](O)[C@@](N)(CO)C(O)=O</smiles> is an amino acid-based antibiotic derived from certain thermophilic fungi; acts as a potent inhibitor of serine palmitoyltransferase, the first step in sphingosine biosynthesis. Myriocin also possesses immunosuppressant activity. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of immunosuppressive agent . It has the role of antifungal agent . It has the role of EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor . It has the role of apoptosis inducer . It has the role of fungal metabolite . It is also related to or classified as sphingoid  . It is also related to or classified as hydroxy monocarboxylic acid , alpha-amino fatty acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NP(=O)(OCCCN)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC=O)O</smiles> is a member of the family of microcins comprising a heptapeptide covalently liinked to 3-aminopropyl-AMP via an acylphosphoramide linkage. A potent inhibitor of aspartyl-tRNA synthetase. It has a role as an EC 6.1.1.12 (aspartate--tRNA ligase) inhibitor. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>COC1=C(C=C(C=C1)CNCCC2=CC=C(C=C2)O)O</smiles> is a phenethylamine alkaloid that is norbelladine in which the phenolic hydrogen at position 4' has been replaced by a methyl group. It has a role as a plant metabolite. It is a polyphenol, a secondary amino compound, a phenethylamine alkaloid and a member of guaiacols. It derives from a norbelladine. It is a conjugate base of a 4'-O-methylnorbelladine(1+).


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


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


The molecule <smiles>CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2</smiles> is an ether that is the benzhydryl ether of 2-(dimethylamino)ethanol. It is a H1-receptor antagonist used as a antipruritic and antitussive drug. It has a role as a H1-receptor antagonist, an antiemetic, a sedative, an anti-allergic agent, a muscarinic antagonist, an antiparkinson drug, an antipruritic drug, a local anaesthetic, an antidyskinesia agent, an antitussive and a oneirogen. It is an ether and a tertiary amino compound.


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)[NH3+]</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose arising from deprotonation of the phosphate OH groups and protonation of the 4-amino group; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose.


The molecule <smiles>C[As](=O)(O)[O-]</smiles> is an organoarsonic acid anion. It is a conjugate base of a methylarsonic acid. It is a conjugate acid of a methylarsonate(2-).


The molecule <smiles>CC(C)=CCOc1c2occc2cc2ccc(=O)oc12</smiles> <smiles>CC(C)=CCOc1c2occc2cc2ccc(=O)oc12</smiles> is A member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 8. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor. It has the role of metabolite . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as psoralens .


The molecule <smiles>C[C@H]1C[C@@H](C=C2[C@@]1([C@H]3[C@@H]([C@H](O[C@H]3CC2)O)C)C)O</smiles> is a sesquiterpenoid that is 1,2,3a,4,5,7,8,9,9a,9b-decahydronaphtho[2,1-b]furan substituted by methyl groups at positions 1, 9 and 9a and hydroxy groups at positions 2 and 7. Isolated from methylene chloride solubles of the Formosan soft coral Nephthea elongata, it exhibits cytotoxicity against selected cancer cells. It has a role as an antineoplastic agent and a coral metabolite. It is a sesquiterpenoid, a cyclic ether, a diol and an organic heterotricyclic compound.


The molecule <smiles>[C@H]1(COC(=O)CCCCCCC)OP(OC1)(=O)[O-]</smiles> <smiles>[C@H]1(COC(=O)CCCCCCC)OP(OC1)(=O)[O-]</smiles> is 1-octanoyl-sn-glycero-2,3-cyclic-phosphate(1-). Its functional parent is 1-octanoyl-sn-glycero-3-phosphocholine zwitterion . Its functional parent is octanoate . It is also related to or classified as 1-acyl-sn-glycero-2,3-cyclic phosphate(1-)  . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@H](C(=O)O)N)SC[C@@H](C(=O)O)N</smiles> is the meso-isomer of lanthionine. It is a key constituent of bacterial peptidoglycan type A51 and A3delta. It is a lanthionine, a L-cysteine derivative and a D-cysteine derivative.


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)C(=O)N2C[C@@H](C[C@H]2C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N[C@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)O</smiles> is a ten-membered oligopeptide comprising D-arginyl, L-arginyl, L-prolyl, (4R)-4-hydroxy-L-prolyl, glycyl, L-phenylalanyl, L-seryl, D-phenylalanyl, L-phenylalanyl and L-arginine residues joined in sequence. It has a role as a bradykinin receptor antagonist. It derives from a bradykinin.


The molecule <smiles>CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12</smiles> <smiles>CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12</smiles> is loxapine. It has the role of antipsychotic agent . It has the role of dopaminergic antagonist . It is also related to or classified as dibenzooxazepine .


The molecule <smiles>C1=CC(=CC=C1C(=N)N)OCCCCCCOC2=CC=C(C=C2)C(=N)N</smiles> is a polyether that is the bis(4-guanidinophenyl) ether of hexane-1,6-diol. It has a role as an antimicrobial agent and an antiseptic drug. It is an aromatic ether, a member of guanidines and a polyether. It derives from a hexane-1,6-diol.


The molecule <smiles>OC(=O)CCCc1nc(no1)-c1cccc(c1)[N+]([O-])=O</smiles> <smiles>OC(=O)CCCc1nc(no1)-c1cccc(c1)[N+]([O-])=O</smiles> is 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid. Its functional parent is butyric acid . It is also related to or classified as monocarboxylic acid , C-nitro compound , 1,2,4-oxadiazole .


The molecule <smiles>C=1N=C(C=NC1)NC(CNC(C=2C=CC=CC2N3C=CC=N3)C)=O</smiles> <smiles>C=1N=C(C=NC1)NC(CNC(C=2C=CC=CC2N3C=CC=N3)C)=O</smiles> is A member of the class pyrazines that is pyrazin-2-amine in which one of the amino protons is substituted by a ({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)acetyl group. It is also related to or classified as secondary carboxamide  . It is also related to or classified as glycine derivative , pyrazoles , pyrazines , secondary amino compound .


The molecule <smiles>O1C2=C(C(OC)=C(OC)C(O)=C2OC)C(=O)C(OC)=C1C3=CC=4OCOC4C=C3</smiles> <smiles>O1C2=C(C(OC)=C(OC)C(O)=C2OC)C(=O)C(OC)=C1C3=CC=4OCOC4C=C3</smiles> is 2-(1,3-Benzodioxol-5-yl)-7-hydroxy-3,5,6,8-tetramethoxy-4H-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]([C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC)OC(=O)C</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-(R)-19-O-acetyltabersonine. The major species at pH 7.3. It is an indole alkaloid cation and an ammonium ion derivative.


The molecule <smiles>C1[C@H](O[C@H]([C@H]([C@H]1O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO</smiles> is a trisaccharide consisting of three mannopyranose residues linked beta(1->2), of which the residue at the reducing end is dehydroxylated at C-4.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H](CN1)O)O)O</smiles> is a hydroxypiperidine in which the three hydroxy substituents are located at positions 3, 4 and 5 together with an additional methyl substituent at position 2. It has a role as a fungal metabolite. It is a hydroxypiperidine and a triol.


The molecule <smiles>C=1C(=CC(=C(C1O)C(CCCCC)=O)O)O</smiles> <smiles>C=1C(=CC(=C(C1O)C(CCCCC)=O)O)O</smiles> is A 2-acylphloroglucinol in which the acyl group is specified as hexanoyl. It is the intermediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1). It has the role of plant metabolite . It is also related to or classified as 2-acylphloroglucinol  .


The molecule <smiles>OC1CN(CC=2C1=CC=CC2)C(=O)C=3C=C(CCC(C)(C)O)C=CC3</smiles> <smiles>OC1CN(CC=2C1=CC=CC2)C(=O)C=3C=C(CCC(C)(C)O)C=CC3</smiles> is an isoquinolol that is 1,2,3,4-tetrahydroisoquinolin-4-ol in which the hydrogen of the secondary amine  is substituted by a 3-(3-hydroxy-3-methylbutyl)benzoyl group. It is also related to or classified as tertiary carboxamide  .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as benzamides , isoquinolinol .


The molecule <smiles>OCP(O)(O)=O</smiles> <smiles>OCP(O)(O)=O</smiles> is A phosphonic acid having a hydroxymethyl group attached to the phosphorus. It has the role of EC 3.11.1.3 (phosphonopyruvate hydrolase) inhibitor . Its functional parent is phosphonic acid . It is a conjugate acid of hydroxymethylphosphonate(1-) . It is also related to or classified as phosphonic acids , one-carbon compound .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)CO)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO[C@@]9(C[C@@H]([C@H]([C@@H](O9)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)NC(=O)C)O)O)O</smiles> is a branched amino nonasaccharide comprising a linear pentasaccharide chain of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and D-glucose residues linked sequentially (2->6), (1->4), (1->6) and (1->4), to the galactose residue nearer to the reducing end is also linked (1->3) a branched alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl tetrasaccharide unit. It is an amino nonasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CN(CC)CC</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CN(CC)CC</smiles> is hydrocortamate. It has the role of anti-inflammatory drug . It has the role of immunosuppressive agent . Its functional parent is cortisone . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , glycinyl ester .


The molecule <smiles>C[C@H]1CN([C@@H]2CC3=C(NC4=CC=CC(=C34)[C@H]2[C@H]1OC(=O)C)C(C)(C)C=C)C</smiles> is an ergot alkaloid produced by the fungus Aspergillus fumigatus that is ergoline which is substituted by a 2-methylbut-3-en-2-yl group at position 2, methyl groups at the 6 and 8beta positions, and by an acetoxy group at the 9beta position. It has a role as a metabolite. It is an ergot alkaloid and an acetate ester. It is a conjugate base of a fumigaclavine C(1+). It derives from a hydride of an ergoline.


The molecule <smiles>Fc1ccccc1</smiles> <smiles>Fc1ccccc1</smiles> is the simplest member of the class of  monofluorobenzenes that is benzene carrying a single fluoro substituent. It is also related to or classified as monofluorobenzenes  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1(C2CC1C3(C(C2)O3)C)C</smiles> is an epoxide of alpha-pinene. It has a role as a fragrance, a bacterial xenobiotic metabolite and a human metabolite. It is a pinane monoterpenoid and an epoxide. It derives from a hydride of an alpha-pinene.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is octacosanoic acid having six double bonds located at positions 10, 13, 16, 19, 22 and 25 (the 10Z,13Z,16Z,19Z,22Z,25Z-isomer). It is an omega-3 fatty acid and an octacosahexaenoic acid. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoate.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@@H](C4=C3C=CC(=C4)O)O</smiles> is a 6alpha-hydroxy steroid that is estrone substituted by an alpha-hydroxy group at position 6. It has a role as a human urinary metabolite. It is a 6alpha-hydroxy steroid, a 3-hydroxy steroid, a 17-oxo steroid and a secondary alcohol. It derives from an estrone.


The molecule <smiles>C=1(C(=CC=CC1)CNC(CNCC(O)C=2C(=CC=CC2)Cl)=O)F</smiles> <smiles>C=1(C(=CC=CC1)CNC(CNCC(O)C=2C(=CC=CC2)Cl)=O)F</smiles> is A secondary carboxamide that is 2-amino-1-(2-chlorophenyl)ethanol in which one of the amino hydrogens is substituted by a 2-[(2-fluorobenzyl)amino]-2-oxoethyl group. It is also related to or classified as secondary carboxamide  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as monofluorobenzene  . It is also related to or classified as secondary amino compound , monochlorobenzenes .


The molecule <smiles>CC(C)CCCCC(=O)C1[C@@H](COC1=O)COP(=O)(O)O</smiles> is a butan-4-olide that is (5-oxooxolan-3-yl)methyl phosphate carrying an additional 6-methylheptanoyl substituent at position 4. It has a role as a bacterial metabolite. It is a monoalkyl phosphate, a butan-4-olide and a beta-ketoester. It is a conjugate acid of a [(3S)-4-(6-methylheptanoyl)-5-oxooxolan-3-yl]methyl phosphate(2-).


The molecule <smiles>CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3=CN4CCC[C@H]4C(=O)N3</smiles> is a member of the class of indoles that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a [(8aS)-1-oxo-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group at position 3. It is a member of indoles and a pyrrolopyrazine.


The molecule <smiles>C[C@H]([NH3+])C(=O)NCCCC[C@H](NC(=O)[C@@H](CCC([O-])=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O</smiles> <smiles>C[C@H]([NH3+])C(=O)NCCCC[C@H](NC(=O)[C@@H](CCC([O-])=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O</smiles> is trianion of UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group. It is also related to or classified as nucleotide-sugar oxoanion , peptide anion .


The molecule <smiles>C[C@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is the conjugate base of L-gamma-glutamyl-D-alanine arising from deprotonation of both carboxy groups and protonation of the glutamyl amino group; major species at pH 7.3. It is a conjugate base of a L-gamma-glutamyl-D-alanine.


The molecule <smiles>CC1=COC2=C1C[C@H]3C(=C)[C@H](CC[C@@]3(C2)C)O</smiles> is an organic heterotricyclic compound that is (4aR,8aR)-8a-methyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan substituted by a methyl group, methylidene group and a hydroxy group at positions 3, 5 and 6S, respectively. It is a sesquiterpenoid isolated from the plant, Atractylodes lancea. It has a role as a mouse metabolite and a plant metabolite. It is a sesquiterpenoid, an organic heterotricyclic compound and an organic hydroxy compound.


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


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)N)N</smiles> is a tetrapeptide composed of L-asparagine, L-leucine and two L-aspartic acid units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-leucine and a L-aspartic acid.


The molecule <smiles>COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C(O)=O</smiles> <smiles>COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C(O)=O</smiles> is A monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogens at positions 3 and 5 are substituted by a methoxy and a decaprenyl group. It has the role of human metabolite . Its functional parent is 3-decaprenyl-4,5-dihydroxybenzoic acid . It is a conjugate acid of 3-decaprenyl-4-hydroxy-5-methoxybenzoate .   It is also related to or classified as phenols  . It is also related to or classified as methoxybenzoic acid , monohydroxybenzoic acid .


The molecule <smiles>OCc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>OCc1ccc(cc1)[N+]([O-])=O</smiles> is A member of the class of benzyl alcohols that is benzyl alcohol substituted at the para-position by a nitro group. It has the role of xenobiotic metabolite . It is also related to or classified as benzyl alcohols , C-nitro compound .


The molecule <smiles>C=1C2=C(C=CC1)C(=CN2)CCNCCSSCCNCCC3=CNC=4C3=CC=CC4</smiles> <smiles>C=1C2=C(C=CC1)C(=CN2)CCNCCSSCCNCCC3=CNC=4C3=CC=CC4</smiles> is an organic disulfide composed of two molecules of 2-{[2-(1H-indol-3-yl)ethyl]amino}ethane-1-thiol linked together via a disulfide bond. It is a glucose-6-phosphate dehydrogenase (G6PD) activator which reduces oxidative stress in cells and zebrafish.  It is also related to or classified as organic disulfide  . It is also related to or classified as indoles , secondary amino compound .


The molecule <smiles>COc1cc(\C=C\C(=O)NCCCCNC(N)=N)cc2[C@@H]([C@H](Oc12)c1ccc(O)cc1)C(=O)NCCCCNC(N)=N</smiles> <smiles>COc1cc(\C=C\C(=O)NCCCCNC(N)=N)cc2[C@@H]([C@H](Oc12)c1ccc(O)cc1)C(=O)NCCCCNC(N)=N</smiles> is A member of the class of benzofurans that is a heterodimer of feruloylagmatine and para-coumarylagmatine where the former's hydroxy group has reacted across the latter's ethene double bond resulting in oxidative coupling to form a furan ring. It has the role of metabolite . Its functional parent is p-coumaroylagmatine . Its functional parent is feruloylagmatine .  It is also related to or classified as phenols  . It is also related to or classified as guanidines , benzofurans , aromatic ether , dicarboxylic acid diamide .


The molecule <smiles>CC1CCC2[C@@](C1C)(CCC3[C@]2(CCC4[C@@]3(CCCC4(C)C)C)C)C</smiles> is a hypothetical sesterterpene skeleton with a structure based on that of a pentamethyl-D-homoandrostane and the basis for the family of scalarane sesterterpenoids.


The molecule <smiles>NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=CC=CC=C1</smiles> <smiles>NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=CC=CC=C1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 4-sulfamoylbenzoic acid with the amino group of 1-phenylmethanamine. It is a potent inhibitor of carbonic anhydrase II. It has the role of EC 4.2.1.1 (carbonic anhydrase) inhibitor . It has the role of fungal metabolite . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as sulfonamide  . It is also related to or classified as benzamides , benzenes .


The molecule <smiles>CC(C)CCCC(C)CCC(=O)O</smiles> is a medium-chain fatty acid, nonanoic acid with methyl branches at C-4 and C-8. It is a medium-chain fatty acid and a branched-chain fatty acid. It is a conjugate acid of a 4,8-dimethylnonanoate.


The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC(O)(C)C)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC(O)(C)C)CCC2</smiles> is Cyclo-(L-Pro-4-OH-L-Leu). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](CC(=O)C5(C)C)O)C)C)C</smiles> is a pentacyclic triterpenoid that is lup-20(29)-ene substituted by a beta-hydroxy group at position 1 and an oxo group at position 3. It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a secondary alcohol. It derives from a hydride of a lupane.


The molecule <smiles>O(C(=O)C(C)C)C1=C(OCC)C=C(C=C1)C([H])=O</smiles> <smiles>O(C(=O)C(C)C)C1=C(OCC)C=C(C=C1)C([H])=O</smiles> is A member of the class of benzaldehydes that is benzaldehyde substituted by an ethoxy group at position 3 and by a (2-methylpropanoyl)oxy group at position 4. It has the role of flavouring agent .  It is also related to or classified as carboxylic ester  . It is also related to or classified as benzaldehydes , aromatic ether .


The molecule <smiles>N(=O)O[O-]</smiles> is the nitrogen oxoanion formed by loss of a proton from peroxynitrous acid. It has a role as a human metabolite. It is a member of reactive oxygen species, a nitrogen oxoanion and a member of reactive nitrogen species. It is a conjugate base of a peroxynitrous acid.


The molecule <smiles>[H][C@]12CCC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> <smiles>[H][C@]12CCC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> is A  morphinane alkaloid that is a hydrogenated ketone derivative of morphine. A semi-synthetic drug, it is a centrally acting pain medication of the opioid class. It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist . It is also related to or classified as morphinane alkaloid , organic heteropentacyclic compound .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> is 1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)NC(=O)CO)O)C(=O)O)O)O</smiles> is a linear amino hexasaccharide comprising two alpha-N-glycoloylneuraminyl residues, a beta-D-galactose residue, an N-acetyl-beta-D-glucosamine residue, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3), (1->4), (1->3) and (1->4). It is an amino hexasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1=CC=C(C=C1)SC2=CC=C(C=C2)COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl</smiles> is a member of the class of imidazoles that carries a 2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl group at position 1. It is a member of imidazoles, a dichlorobenzene, an ether and an aryl sulfide.


The molecule <smiles>CP(=O)(CC[C@@H](C(=O)[O-])[NH3+])[O-]</smiles> is an organic anion resulting from the deprotonation of the phosphinic acid group of (2R)-glufosinate-P zwitterion. It is a conjugate base of a glufosinate-P zwitterion.


The molecule <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](O)[C@H]([C@H]3O)O)(C)C)C(=C1NC(=O)C4=CC(O)=C(O)C(=C4)CC=C(C)C)O</smiles> <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](O)[C@H]([C@H]3O)O)(C)C)C(=C1NC(=O)C4=CC(O)=C(O)C(=C4)CC=C(C)C)O</smiles> is Desmethyldescarbamoyl-5-hydroxynovobiocin.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>[C@]1(O[C@@H]([C@H]([C@H]1O)O)COP(O)(=O)O)(C#N)C=2N3N=CN=C(C3=CC2)N</smiles> <smiles>[C@]1(O[C@@H]([C@H]([C@H]1O)O)COP(O)(=O)O)(C#N)C=2N3N=CN=C(C3=CC2)N</smiles> is A C-nucleoside phosphate that is GS-441524 in which the 5'-hydroxy group has been replaced by a phosphate group. In cells, GS-441524 monophosphate gets converted into the pharmacologically active triphosphate form (GS-443902). It has the role of anticoronaviral agent . It has the role of antiviral drug . It has the role of drug metabolite . Its functional parent is GS-441524 . It is also related to or classified as nitrile  . It is also related to or classified as aromatic amine , C-nucleoside phosphate , pyrrolotriazine .


The molecule <smiles>CC(=O)OP(=O)(O)[O-]</smiles> is an acyl monophosphate(1-) that is the conjugate base of acetyl dihydrogen phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate base of an acetyl dihydrogen phosphate. It is a conjugate acid of an acetyl phosphate(2-).


The molecule <smiles>C1(=CC=C2C(=C1C(=O)OC)N=CC(=C2)Cl)Cl</smiles> <smiles>C1(=CC=C2C(=C1C(=O)OC)N=CC(=C2)Cl)Cl</smiles> is the methyl ester of quinclorac. Used as an agricultural herbicide. It has the role of herbicide . It has the role of agrochemical . Its functional parent is quinclorac . It is also related to or classified as methyl ester  .


The molecule <smiles>C1=CC=C(C(=C1)C2=CC=CC=C2C(=O)[O-])C(=O)O</smiles> is a dicarboxylic acid monoanion. It is a conjugate base of a diphenic acid. It is a conjugate acid of a diphenate(2-).


The molecule <smiles>C([C@@H]([C@@H](COP(=O)(O)O)O)O)O</smiles> is a tetritol phosphate consisting of D-erythritol having the phosphate at the 4-position. It is an alditol 4-phosphate and a tetritol phosphate. It derives from an erythritol. It is a conjugate acid of a D-erythritol 4-phosphate(2-).


The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl</smiles> is an aromatic ether that is 2-(4-hydroxyphenoxy)propanoic acid in which the hydrogen of the hydroxy group at position 4 has been substituted by a 2,4-dichlorophenyl group. It is an aromatic ether, a dichlorobenzene, a monocarboxylic acid and a diether.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(N[C@H](C(O)=O)CCCC(N)C(=O)O)=O)C)C</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(N[C@H](C(O)=O)CCCC(N)C(=O)O)=O)C)C</smiles> is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the tripeptide L-alanyl-D-glutamyl-6-carboxy-L-lysine via an amide linkage. It is a conjugate acid of N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine(2-) . It is also related to or classified as N-acetyl-beta-D-glycosaminyl glycopeptide .


The molecule <smiles>[C@H](CC[Se+](C)C)(C(O)=O)N</smiles> <smiles>[C@H](CC[Se+](C)C)(C(O)=O)N</smiles> is A Se-methylselenomethionine that has L-configuration. It is also related to or classified as Se-methylselenomethionine  .


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


The molecule <smiles>O=C(NS(CC=1C=CC=CC1C(O)=O)(=O)=O)NC2=NC(=CC(=N2)OC)OC</smiles> <smiles>O=C(NS(CC=1C=CC=CC1C(O)=O)(=O)=O)NC2=NC(=CC(=N2)OC)OC</smiles> is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens has been replaced by an (o-carboxybenzyl)sulfonyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4,6-dimethoxypyrimidin-2-yl group. An acetolactate synthase inhibitor, it is used (particularly as its methyl ester, bensulfuron-methyl) as a herbicide for the control of a variety of both annual and perennial weeds in crops, particularly wheat and rice. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor . It has the role of herbicide .    It is also related to or classified as N-sulfonylurea  . It is also related to or classified as benzoic acids , aromatic ether , pyrimidines .


The molecule <smiles>C(CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[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)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)N</smiles> is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a hexasaccharide consisting of alpha-D-glucosyl, alpha-D-galactosyl, beta-D-glucuronosyl, beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues, all linked sequentially (1->4). It is an alpha-D-galactoside and a hexasaccharide derivative.


The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC</smiles> is a diterpene alkaloid with formula C35H49NO10 that is isolated from several Aconitum species. It has a role as a plant metabolite, a human urinary metabolite and a xenobiotic. It is an acetate ester, an aromatic ether, a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound and a tertiary alcohol. It derives from a hydride of an aconitane.


The molecule <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](O)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC(O)=C(O)C(=C4)CC=C(C)C)O</smiles> <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](O)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC(O)=C(O)C(=C4)CC=C(C)C)O</smiles> is Desmethyl-5-hydroxynovobiocin.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>[39K]</smiles> is the stable isotope of potassium with relative atomic mass 38.963707, 93.3 atom percent natural abundance and nuclear spin 3/2.


The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC</smiles> is a member of the class of piperazines that is piperazine substituted by a furan-2-ylcarbonyl group and a 4-amino-6,7-dimethoxyquinazolin-2-yl group at positions 1 and 4 respectively. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of piperazines, a member of quinazolines, a member of furans, a monocarboxylic acid amide and an aromatic ether.


The molecule <smiles>C[NH+]1CC[C@@]23[C@H]4C=CC(=O)[C@@H]2Oc2c(O)ccc(C[C@@H]14)c32</smiles> <smiles>C[NH+]1CC[C@@]23[C@H]4C=CC(=O)[C@@H]2Oc2c(O)ccc(C[C@@H]14)c32</smiles> is the conjugate acid of morphinone arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of morphinone . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[Se]CC[C@H]([NH3+])C([O-])=O</smiles> <smiles>C[Se]CC[C@H]([NH3+])C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-selenomethionine; major species at pH 7.3. It has the role of plant metabolite . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol where linoleoyl and oleoyl form the 1- and 2-acyl groups respectively. It is a 1-linoleoyl-2-oleoylglycerol and a 1,2-diacyl-sn-glycerol. It is an enantiomer of a 3-linoleoyl-2-oleoyl-sn-glycerol.


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


The molecule <smiles>CC(C)[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]2CCCN2</smiles> is a tetrapeptide composed of L-proline, L-valine, glycine, and L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-proline, a L-valine and a glycine.


The molecule <smiles>O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C([O-])=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O</smiles> <smiles>O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C([O-])=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O</smiles> is A carbohydrate acid derivative anion that is the dianion resulting from the removal of the proton from both of the carboxylic acid groups of luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]. It is a conjugate acid of luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)](3-) . It is also related to or classified as flavonoid oxoanion , carbohydrate acid derivative anion .


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as hexacosanoyl. It has a role as a mouse metabolite. It is a sphingomyelin 44:1 and a sphingomyelin d18:1. It derives from a hexacosanoic acid.


The molecule <smiles>S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@H]6C(=CC=C[C@@H]6O)C[C@]5(C4=O)SC)C[C@H]3C(C2)=O</smiles> <smiles>S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@H]6C(=CC=C[C@@H]6O)C[C@]5(C4=O)SC)C[C@H]3C(C2)=O</smiles> is Eutypellazine Q. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCC</smiles> <smiles>CCCCCCCCCC</smiles> is A straight-chain alkane with 10 carbon atoms. It is also related to or classified as alkane  .


The molecule <smiles>C12=C(C=C(S(N)(=O)=O)C(=C1)C(F)(F)F)S(NCN2)(=O)=O</smiles> <smiles>C12=C(C=C(S(N)(=O)=O)C(=C1)C(F)(F)F)S(NCN2)(=O)=O</smiles> is A benzothiadiazine consisting of a 3,4-dihydro-HH-1,2,4-benzothiadiazine bicyclic system dioxygenated on sulfur and carrying trifluoromethyl and aminosulfonyl groups at positions 6 and 7 respectively. A diuretic with actions and uses similar to those of hydrochlorothiazide. It has the role of diuretic . It has the role of antihypertensive agent . It is also related to or classified as benzothiadiazine , thiazide .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 2,3-trans-enoyl -CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoic acid. It is a long-chain fatty acyl-CoA and a (2E,4Z)-dienoyl-CoA. It is a conjugate acid of a (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA(4-).


The molecule <smiles>O=C(O)C(CC(=O)OC(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(O)CCCCC(O)CC(O)CNC(=O)C)C)C(CCCC)C)CC(=O)O</smiles> <smiles>O=C(O)C(CC(=O)OC(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(O)CCCCC(O)CC(O)CNC(=O)C)C)C(CCCC)C)CC(=O)O</smiles> is 2-[2-[19-acetamido-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC</smiles> is a member of the class of benzimidazoles that is the methyl ester of [1-(butylcarbamoyl)-1H-benzimidazol-2-yl]carbamic acid. A foliar fungicide used to control a wide range of Ascomycetes and Fungi Imperfecti in a wide range of crops. It has a role as an anthelminthic drug, a tubulin modulator, a microtubule-destabilising agent, an acaricide and an antifungal agrochemical. It is a member of benzimidazoles, a carbamate ester, an aromatic amide, a benzimidazole fungicide and a benzimidazolylcarbamate fungicide.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(N[C@H](C(N[C@@H](C(O)=O)C)=O)CCCC(N)C(=O)O)=O)C)C</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(N[C@H](C(N[C@@H](C(O)=O)C)=O)CCCC(N)C(=O)O)=O)C)C</smiles> is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the tetrapeptide L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine via an amide linkage. It is a conjugate acid of N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine(2-) . It is also related to or classified as N-acetyl-beta-D-glycosaminyl glycopeptide .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O</smiles> is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-xylopyranoside. It derives from a beta-D-xylose and a beta-D-glucose.


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)O)Cl</smiles> is an organochlorine compound comprising trans-cinnamic acid having a chloro substituent at the 4-position on the phenyl ring. It derives from a trans-cinnamic acid.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OC(C)(C)C</smiles> is a tetrapeptide comprising N-(tert-butoxycarbonyl)-6-diazo-5-oxo-L-norleucyl, L-glutaminyl, L-isoleucyl and methyl L-valinate residues coupled in sequence. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is a tetrapeptide, a diazo compound, a methyl ester and a carbamate ester.


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


The molecule <smiles>COC(=O)CCCCCCC[C@H]1C[C@H]2[C@@H]1[C@H]3[C@@H]2[C@H]4[C@@H]3[C@H]5[C@@H]4CC5</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of (+)-pentacycloanammoxic acid with methanol. It is a ladderane, a carbocyclic fatty acid and a fatty acid methyl ester. It derives from an octanoic acid and a (+)-pentacycloanammoxic acid.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O[C@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O</smiles> is a galactotriose consisting of two alpha-D-galactopyrase residues and a D-galactopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds.


The molecule <smiles>CCCCCCCCCC/C=C\\[C@@H](CC[C@H]([C@@H](CO)N)O)O</smiles> is a sphingoid that is octadec-7-ene substituted by an amino group at position 2 and hydroxy groups at positions 1, 3 and 6 (the 2R,3R,6R,7Z stereoisomer). It is isolated from the marine sponge Haliclona. It has a role as a metabolite. It is a sphingoid and an amino alcohol.


The molecule <smiles>O=C1N2[C@@]3(O)[C@H](C(=O)O[C@H]3[C@@]1(O)C(=O)[C@@H]4[C@@H]5[C@@H](C=C[C@@H]4C)CCCC5)CC2</smiles> <smiles>O=C1N2[C@@]3(O)[C@H](C(=O)O[C@H]3[C@@]1(O)C(=O)[C@@H]4[C@@H]5[C@@H](C=C[C@@H]4C)CCCC5)CC2</smiles> is UCS1025B. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , cyclic ketone .


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)CCCCCl)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 5-chloropentanoyl 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 lipopeptide and a polypeptide.


The molecule <smiles>O=C(O)/C(=C/CCCC=C)/[C@H](C(=O)OC)C</smiles> <smiles>O=C(O)/C(=C/CCCC=C)/[C@H](C(=O)OC)C</smiles> is Xylacinic acid B. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4</smiles> is a benzodioxole that consists of piperidine bearing 1,3-benzodioxol-5-yloxy)methyl and 4-fluorophenyl substituents at positions 3 and 4 respectively; the (3S,4R)-diastereomer. Highly potent and selective 5-HT uptake inhibitor that binds with high affinity to the serotonin transporter (Ki = 0.05 nM). Ki values are 1.1, 350 and 1100 nM for inhibition of [3H]-5-HT, [3H]-l-NA and [3H]-DA uptake respectively. Displays minimal affinity for alpha1-, alpha2- or beta-adrenoceptors, 5-HT2A, 5-HT1A, D2 or H1 receptors at concentrations below 1000 nM, however displays weak affinity for muscarinic ACh receptors (Ki = 42 nM). Antidepressant and anxiolytic in vivo. It has a role as an antidepressant, an anxiolytic drug, a serotonin uptake inhibitor, a hepatotoxic agent and a P450 inhibitor. It is a member of piperidines, a member of benzodioxoles, an organofluorine compound and an aromatic ether. It derives from a monofluorobenzene. It is a conjugate base of a paroxetinium(1+).


The molecule <smiles>CC(C=O)C(=O)O</smiles> is the 2-methyl-3-oxo derivative of propanoic acid. It is a 3-oxo monocarboxylic acid and an aldehyde. It derives from a propionic acid. It is a conjugate acid of a 2-methyl-3-oxopropanoate.


The molecule <smiles>C1(=C(C)C(=C(O)C(=C1O)C(C2=C(C=C(C=C2C(=O)OC)O)OC)=O)Cl)Cl</smiles> <smiles>C1(=C(C)C(=C(O)C(=C1O)C(C2=C(C=C(C=C2C(=O)OC)O)OC)=O)Cl)Cl</smiles> is A member of the class of benzophenones that is sulochrin in which the hydrogens at positions 3 and 5 are substituted by chloro groups. It is isolated from several Aspergillus species. It has the role of Aspergillus metabolite . Its functional parent is sulochrin . It is a conjugate acid of dihydrogeodin(2-) .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  . It is also related to or classified as benzophenones , aromatic ether .


The molecule <smiles>CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)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 palmitic acid, and at the 3-position with (2S,4S,6S)-2,4,6-trimethyltetracosanoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.


The molecule <smiles>C1(C(NC(C1=N)=O)CC=2C=CC(=CC2)O)(C)C</smiles> <smiles>C1(C(NC(C1=N)=O)CC=2C=CC(=CC2)O)(C)C</smiles> is A member of the class of pyrrolidin-2-ones that is 3-iminopyrrolidin-2-one which is substituted by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is also related to or classified as phenols  . It is also related to or classified as pyrrolidin-2-ones  .


The molecule <smiles>NC(N)=NCCCC(O)=O</smiles> <smiles>NC(N)=NCCCC(O)=O</smiles> is A monocarboxylic acid that is butanoic acid substituted by a guanidino group at position 4. It is also related to or classified as guanidines , monocarboxylic acid .


The molecule <smiles>C(O)(C(NC(CNC(=O)C=1C=CC=CC1)=O)CCCCNCC(O)C2=NC3=C(N=C2C)C=CC=C3)=O</smiles> <smiles>C(O)(C(NC(CNC(=O)C=1C=CC=CC1)=O)CCCCNCC(O)C2=NC3=C(N=C2C)C=CC=C3)=O</smiles> is A lysine derivative in which the alpha and epsilon nitrogens are substituted respectively with benzoylglycyl and 2-hydroxy-2-(3-methylquinoxalin-2-yl)ethyl groups. It is also related to or classified as lysine derivative .


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a flavone C-glycoside consisting of luteolin having a beta-D-glucosyl residue at the 6-position. It has a role as a radical scavenger and an antineoplastic agent. It is a tetrahydroxyflavone and a flavone C-glycoside. It derives from a luteolin. It is a conjugate acid of an isoorientin(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a hexacosanoic acid.


The molecule <smiles>C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1</smiles> <smiles>C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1</smiles> is an ammonium ion that is the conjugate acid of atropine arising from protonation of the tertiary amino group; major species at pH 7.3. It has the role of plant metabolite . It is a conjugate acid of tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a sphingolipid in which D-xylo-phytosphingosine is substituted on O-1 by an alpha-D-galactosyl group and on nitrogen by a hexacosanoyl group. It derives from a D-xylo-phytosphingosine.


The molecule <smiles>CCCc1oc(CCC([O-])=O)c(C(O)=O)c1C</smiles> <smiles>CCCc1oc(CCC([O-])=O)c(C(O)=O)c1C</smiles> is A dicarboxylic acid monoanion that is the conjugate base of 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid. It has the role of human metabolite . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>C1=CC=CC=C1C(CC)N</smiles> <smiles>C1=CC=CC=C1C(CC)N</smiles> is A primary amino compound that is propan-1-amine which carries a phenyl group at position 1.   It is also related to or classified as phenylalkylamine  . It is also related to or classified as benzenes , primary amino compound .


The molecule <smiles>CC(=C)C=C</smiles> <smiles>CC(=C)C=C</smiles> is A hemiterpene with the formula CH2=C(CH3)CH=CH2; the monomer of natural rubber and a common structure motif to the isoprenoids, a large class of other naturally occurring compounds. It has the role of plant metabolite .  It is also related to or classified as alkadiene  . It is also related to or classified as hemiterpene  . It is also related to or classified as volatile organic compound .


The molecule <smiles>COC1=C(C=CC(=C1)C=C)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of 4-vinylguaiacol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 4-vinylguaiacol sulfate.


The molecule <smiles>[Zn+2]</smiles> is a divalent metal cation, a zinc cation and a monoatomic dication. It has a role as a human metabolite and a cofactor.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O)O</smiles> is a trisaccharide consisting of beta-D-galactopyranose, beta-D-glucopyranose and D-glucopyranose joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a laminarabiose and a beta-lactose.


The molecule <smiles>CCCCC/C=C\\C[C@H]([C@@H](C/C=C\\C/C=C\\CCCC(=O)[O-])O)O</smiles> is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoate.


The molecule <smiles>[2H]C([2H])(C(=O)O)C([2H])([2H])C([2H])(C(=O)O)N</smiles> is a deuterated compound that is glutamic acid in which the hydrogens at positions 2, 3, 3, 4 and 4 are replaced by deuterium. It is a deuterated compound and a non-proteinogenic alpha-amino acid.


The molecule <smiles>C[C@@]1(CCCN1)C2=NC3=C(C=CC=C3N2)C(=O)N</smiles> is a benzimidazole substituted with a carbamoyl group at C-4 and a (2R)-2-methylpyrrolidin-2-yl moiety at C-2. It is a potent, orally bioavailable PARP inhibitor. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor.


The molecule <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC(O)=C(O)C(=C4)CC=C(C)C)O</smiles> <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC(O)=C(O)C(=C4)CC=C(C)C)O</smiles> is 5-Hydroxynovobiocin.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC[C@H](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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA(4-).


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an indolylmethylglucosinolic acid that is 1-thio-beta-D-glucopyranose having a 2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl group attached to the anomeric sulfur. It is an indolylmethylglucosinolic acid and an indolyl carbohydrate. It is a conjugate acid of a glucobrassicin(1-).


The molecule <smiles>CSCCC([O-])=O</smiles> <smiles>CSCCC([O-])=O</smiles> is A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid. It has the role of human metabolite . Its functional parent is propionate . It is also related to or classified as thia fatty acid anion .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H](C(O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)NC(=O)C)O[C@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)CO)OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O</smiles> is a branched amino pentasaccharide compound consisting of a D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc moiety attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage. It has a role as a carbohydrate allergen.


The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)OP(=O)([O-])[O-])O)O)O)O)OP(=O)([O-])[O-]</smiles> is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-D-manno-heptose 1,7-bisphosphate. It is an aldoheptose phosphate and an organophosphate oxoanion. It is a conjugate base of a D-glycero-D-manno-heptose 1,7-bisphosphate.


The molecule <smiles>Clc1ccc(cc1)-c1ccccc1NC(=O)c1cccnc1Cl</smiles> <smiles>Clc1ccc(cc1)-c1ccccc1NC(=O)c1cccnc1Cl</smiles> is A pyridinecarboxamide obtained by formal condensation of the carboxy group of 2-chloronicotinic acid with the amino group of 4'-chlorobiphenyl-2-amine. A fungicide active against a broad range of fungal pathogens including Botrytis spp., Alternaria spp. and Sclerotinia spp. for use on a wide range of crops including fruit, vegetables and ornamentals. It has the role of xenobiotic . It has the role of environmental contaminant . It has the role of EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor . It has the role of antifungal agrochemical . Its functional parent is nicotinic acid . It is also related to or classified as biphenyls , pyridinecarboxamide , monochlorobenzenes , anilide fungicide .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C</smiles> is 1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN[C@]1(CCCCC1=O)c1ccccc1Cl</smiles> <smiles>CN[C@]1(CCCCC1=O)c1ccccc1Cl</smiles> is the R- (less active) enantiomer of ketamine. It has the role of analgesic . It has the role of intravenous anaesthetic . It has the role of NMDA receptor antagonist . It is also related to or classified as ketamine  .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCC</smiles> is a phosphatidylcholine 30:2 in which the acyl groups specified at positions 1 and 2 are (9Z)-hexadecenoyl and (9Z)-tetradecenoyl respectively. It derives from a palmitoleic acid and a myristoleic acid.


The molecule <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@](O)(CC4=CC=CC=C4)NC3=O)C)=CC=C1</smiles> <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@](O)(CC4=CC=CC=C4)NC3=O)C)=CC=C1</smiles> is 12-N-methyl-14-hydroxycyclo-(L-4-nitrotryptophyl-L-phenylalanyl). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1CCC(CC1)C2=NN3C(=NN=C3S2)C4=CC=CO4</smiles> is a triazolothiadiazole that is [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole which is substituted at positions 3 and 6 by 2-furyl and cyclohexyl groups, respectively. A cardiomyocyte promoter and an inhibitor of Wnt/beta-catenin dependent transcriptional activity, it induces cardiac cell formation in murine stem cells and zebrafish embryos, expanding cardiac progenitor cells. A biphasic modulator of cardiogenesis, it can act as either a promotor or inhibitor of heart formation, depending on the stage of treatment. It has a role as a Wnt signalling inhibitor. It is a triazolothiadiazole and a member of furans.


The molecule <smiles>Clc1cc(Cl)c(=O)[nH]c1Cl</smiles> <smiles>Clc1cc(Cl)c(=O)[nH]c1Cl</smiles> is A pyridone that is pyridin-2(1H)-one substituted by chloro groups at positions 3, 5 and 6. It is a metabolite of the agrochemical chlorpyrifos. It has the role of marine xenobiotic metabolite . It is also related to or classified as pyridone , chloropyridine .


The molecule <smiles>CCCCCC(=O)C1=C(C=C2C(=C1[O-])C(=O)C3=C(C2=O)C=C(C=C3[O-])O)O</smiles> is an organic anion obtained by selective deprotonation of the 2- and 7-hydroxy groups of norsolorinic acid. It is a conjugate base of a norsolorinate(1-).


The molecule <smiles>C[C@@]1([C@@H]2C[C@@H]3[C@H](C[C@]2(CC3=C)C=CC1=O)O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O</smiles> is a polycyclic cage that is the 3-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a secondary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platencin.


The molecule <smiles>CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])[O-])O</smiles> is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-hexanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-hexanoyl-4'-phosphopantetheine.


The molecule <smiles>[H]C(=C([H])C1=[N+]2C(C=C1)=Cc1ccc(-c3cccs3)n1[B-]2(F)F)c1ccc(OCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)cc1</smiles> <smiles>[H]C(=C([H])C1=[N+]2C(C=C1)=Cc1ccc(-c3cccs3)n1[B-]2(F)F)c1ccc(OCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)cc1</smiles> is BODIPY 630/650-X. It has the role of fluorochrome . Its functional parent is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene . It is also related to or classified as pyrrolidinone , BODIPY dye .


The molecule <smiles>CC(C(=O)NCCC1=CC=CC=C1)OC(=O)C2=CC3=C(N2C)C=CS3</smiles> <smiles>CC(C(=O)NCCC1=CC=CC=C1)OC(=O)C2=CC3=C(N2C)C=CS3</smiles> is 4-methyl-5-thieno[3,2-b]pyrrolecarboxylic acid [1-oxo-1-(2-phenylethylamino)propan-2-yl] ester. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[C@@H]1[C@@H](C[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)[O-])(C)C)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 1-deoxy-11beta-hydroxypentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-deoxy-11beta-hydroxypentalenic acid.


The molecule <smiles>CC(=O)N1C(CC(=N1)C2=CC=CC=C2OC(=O)C)C3=CC=C(C=C3)OC</smiles> <smiles>CC(=O)N1C(CC(=N1)C2=CC=CC=C2OC(=O)C)C3=CC=C(C=C3)OC</smiles> is acetic acid [2-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CCN1C(=C(C=N1)Br)C(=O)NC2=CC=C(C=C2)C(=O)OC(C)C</smiles> <smiles>CCN1C(=C(C=N1)Br)C(=O)NC2=CC=C(C=C2)C(=O)OC(C)C</smiles> is 4-[[(4-bromo-2-ethyl-3-pyrazolyl)-oxomethyl]amino]benzoic acid propan-2-yl ester. It is also related to or classified as secondary carboxamide  . It is also related to or classified as isopropyl ester  . It is also related to or classified as aromatic amide .


The molecule <smiles>[H]C(=C([H])c1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2sc3ccccc3[n+]2C)C=C1</smiles> <smiles>[H]C(=C([H])c1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2sc3ccccc3[n+]2C)C=C1</smiles> is the cationic form of BoBo-3, a symmetrical cyanine dye. It has the role of fluorochrome . It is also related to or classified as organic cation , cyanine dye .


The molecule <smiles>C1=CC=C(C=C1)[C@H](C(=O)O)N</smiles> is the R stereoisomer of alpha-phenylglycine. It is an enantiomer of a L-alpha-phenylglycine. It is a tautomer of a D-alpha-phenylglycine zwitterion.


The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A glycosylmannose consisting of D-mannose having an alpha-D-mannosyl residue attached at the 2-position. It is also related to or classified as glycosylmannose .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[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](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactotriose composed of three beta-D-galactopyranose units joined by (1->4)-linkages. It is also related to or classified as galactotriose .


The molecule <smiles>C1=CC2=C(C=C1Br)C(=CN2)O</smiles> is a member of the class of hydroxyindoles that is indoxyl carrying an additional bromo substituent at position 5. It has a role as a chromogenic compound. It is a member of hydroxyindoles, a bromoindole and a heteroaryl hydroxy compound. It derives from an indoxyl.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of an alpha-L-fucosyl residue attached to N-acetyl-beta-D-glucosamine by a (1->3)-glycosidic linkage. It has the role of epitope . It is also related to or classified as amino disaccharide , glucosamine oligosaccharide .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@@H]([C@H]([C@H]5O)O)O)CO)COP(=O)(O)O)O)CO)O)CO)O)O)O)O)O</smiles> is a pentasaccharide derivative that is a pentasaccharide phosphate epitope from Leishmania major promastigote lipophosphoglycan. It has a role as an epitope. It is an oligosaccharide phosphate and a pentasaccharide derivative.


The molecule <smiles>C(\CCCCCCCC/C=C/[C@H]([C@H](COP([O-])(=O)[O-])[NH3+])O)=C\CCC</smiles> <smiles>C(\CCCCCCCC/C=C/[C@H]([C@H](COP([O-])(=O)[O-])[NH3+])O)=C\CCC</smiles> is sphinga-4E,14Z-dienine-1-phosphate(1-). Its functional parent is sphinga-4E,14Z-dienine(1+) . It is also related to or classified as sphingoid 1-phosphate(1-)  .


The molecule <smiles>CC(C)(CC1=CC=C(C=C1)OC)NC[C@@H](C2=C3C(=CC(=C2)O)NC(=O)CO3)O.Cl</smiles> is a hydrochloride obtained by combining olodaterol with one equivalent of hydrochloric acid. Used for long-term treatment of airflow obstruction in patients with chronic obstructive pulmonary disease including chronic bronchitis and/or emphysema. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains an olodaterol(1+).


The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)([C@H](C[C@H](C3(C)C)O)O)C</smiles> is a phytocassane that is ent-podocarp-12-ene-11-one carrying two alpha-hydroxy substituents at positions 1 and 3 as well as vinyl and beta-methyl substituents at positions 13 and 14, respectively. It is a diol and a phytocassane.


The molecule <smiles>COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC</smiles> <smiles>COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC</smiles> is A quinazoline compound having a (3-ethynylphenyl)amino group at the 4-position and two 2-methoxyethoxy groups at the 6- and 7-positions. It has the role of antineoplastic agent . It has the role of protein kinase inhibitor . It has the role of epidermal growth factor receptor antagonist .    It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as aromatic ether , quinazolines , secondary amino compound .


The molecule <smiles>CC(C)CCCC(C)C(=O)O</smiles> is a methyl-branched chain fatty acid that is heptanoic acid substituted by a methyl group at positions 2 and 6. It has a role as a bacterial xenobiotic metabolite. It is a methyl-branched fatty acid and a medium-chain fatty acid. It is a conjugate acid of a 2,6-dimethylheptanoate.


The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)N</smiles> is a diterpenoid having an aconitane skeleton bearing multiple substituents. It is a carboxylic ester, a dicarboxylic acid diamide and a diterpenoid. It derives from a hydride of an aconitane.


The molecule <smiles>CCC1=CC=CC=C1NC(=O)COC2=CC3=C(C=C2)OC(=CC3=O)C4=CC=C(C=C4)OC</smiles> <smiles>CCC1=CC=CC=C1NC(=O)COC2=CC3=C(C=C2)OC(=CC3=O)C4=CC=C(C=C4)OC</smiles> is N-(2-ethylphenyl)-2-[[2-(4-methoxyphenyl)-4-oxo-1-benzopyran-6-yl]oxy]acetamide. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F</smiles> is a member of the class of phenylureas that is urea in which one of the nitrogens is substituted by a 4-chloro-3-trifluorophenyl group while the other is substituted by a phenyl group which, in turn, is substituted at the para position by a [2-(methylcarbamoyl)pyridin-4-yl]oxy group. It has a role as an antineoplastic agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, a tyrosine kinase inhibitor, an angiogenesis inhibitor and an anticoronaviral agent. It is a pyridinecarboxamide, a member of monochlorobenzenes, an aromatic ether, a member of (trifluoromethyl)benzenes and a member of phenylureas.


The molecule <smiles>S(S([O-])=O)([O-])(=O)=O.[Na+].[Na+]</smiles> <smiles>S(S([O-])=O)([O-])(=O)=O.[Na+].[Na+]</smiles> is an inorganic sodium salt composed of sodium and disulfite ions in a 2:1 ratio. It has the role of food antioxidant . It is also related to or classified as inorganic sodium salt .


The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-12502. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[NH2+]C.C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)[O-]</smiles> is an organoammonium salt resulting from the formal reaction of equimolar amounts of benazolin and dimethylamine. It is used as a post-emergence herbicide for the control of annual weeds in crops. It has a role as a herbicide, an agrochemical and a synthetic auxin. It contains a benazolin(1-) and a dimethylaminium.


The molecule <smiles>CC1=CC(=CC(=C1C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=C(C=C(C=C4C)O)O)O)O)O)O)O)O)O)O</smiles> is a glycosyl glycoside derivative that consists of alpha,alpha-trehalose substituted at positions 6 and 6' by O-2,4-dihydroxy-6-methylbenzoyl groups. It is isolated from the culture broth of actinomycete, Nonomuraea, and has antitumor activity. It has a role as a metabolite and an antimicrobial agent. It is a member of resorcinols, a glycosyl glycoside derivative and a benzoate ester. It derives from an o-orsellinic acid and an alpha,alpha-trehalose.


The molecule <smiles>OC(=O)CC#N</smiles> <smiles>OC(=O)CC#N</smiles> is A monocarboxylic acid that consists of acetic acid bearing a cyano substituent. Its functional parent is acetic acid . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=N[C@H](CS5)C6=NC(=CS6)C(=O)NCCCCN=C(N)N)O</smiles> is a glycopeptide originally isolated from the bacterium Streptomyces verticillus which contains a (4'R)-4',5'-dihydro-2,4'-bi-1,3-thiazole-2',4-diyl moiety with a a 4-guanidylbutylaminocarbonyl group attached to the 4-position of the terminal thiazole ring. Like all phleomycins, phleomycin D1 can form complexes with redox-active metals such as Co, Cu, and Fe. It has a role as an antineoplastic agent, an antifungal agent, an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is a chelate-forming peptide, a member of guanidines, a disaccharide derivative, a bi-1,3-thiazole and a glycopeptide.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCN)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a dipeptide composed of L-glutamic acid and L-lysine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-lysine.


The molecule <smiles>C1CN(CCN1C(=O)C2=CN=CC=C2)C(=O)C3=CC=CS3</smiles> <smiles>C1CN(CCN1C(=O)C2=CN=CC=C2)C(=O)C3=CC=CS3</smiles> is [4-[oxo(thiophen-2-yl)methyl]-1-piperazinyl]-(3-pyridinyl)methanone. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>CCC(O)C(O)=O</smiles> <smiles>CCC(O)C(O)=O</smiles> is A hydroxybutyric acid having a single hydroxyl group located at position 2; urinary secretion of 2-hydroxybutyric acid is increased with alcohol ingestion or vigorous physical exercise and is associated with lactic acidosis and ketoacidosis in humans and diabetes in animals. It has the role of human metabolite . It has the role of algal metabolite . Its functional parent is butyric acid . It is a conjugate acid of 2-hydroxybutyrate . It is also related to or classified as hydroxybutyric acid , 2-hydroxy monocarboxylic acid .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])O</smiles> is an organic cation that is the conjugate acid of 13-deoxydaunorubicin, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 13-deoxydaunorubicin.


The molecule <smiles>C1=CC(=CC(=C1)Br)C(=O)NCCNC2=CC=C(C=C2)[N+](=O)[O-]</smiles> <smiles>C1=CC(=CC(=C1)Br)C(=O)NCCNC2=CC=C(C=C2)[N+](=O)[O-]</smiles> is 3-bromo-N-[2-(4-nitroanilino)ethyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C(C([C@@H](C(=O)[O-])N)O)C(=O)[O-]</smiles> is a doubly-charged L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of 3-hydroxy-L-glutamic acid. It is a L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-glutamate(2-). It is a conjugate base of a 3-hydroxy-L-glutamate(1-).


The molecule <smiles>C(CCCCC(=O)O)CCCC=O</smiles> is a capric acid derivative carrying an oxo group at position 10. It is an oxo monocarboxylic acid, an aldehydic acid, a medium-chain fatty acid and an omega-oxo fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 10-oxocaprate.


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


The molecule <smiles>C1CCC(C1)C(=O)N2[C@@H]([C@@H]([C@H]2C#N)C3=CC=CC=C3)CO</smiles> <smiles>C1CCC(C1)C(=O)N2[C@@H]([C@@H]([C@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2S,3R,4S)-1-[cyclopentyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCC(=O)CC(=O)[O-]</smiles> is a member of oxopentanoates and a 3-oxo fatty acid anion. It is a conjugate base of a 3-oxopentanoic acid.


The molecule <smiles>COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O</smiles> is a glycerol ether in which guaiacyl and guaiacylglycerol subunits are joined by an arylglycerol-beta-aryl (beta-O-4) linkage. It derives from a guaiacol.


The molecule <smiles>COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=O)C=C3O2)O)O)[O-]</smiles> is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of peonidin; major species at pH 7.3. It is a conjugate base of a peonidin.


The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO</smiles> <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO</smiles> is (2S,3S,4S)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosaonyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(d20:0/2-OH-26:0).


The molecule <smiles>C1CCC(C1)C(=O)N2[C@@H]([C@@H]([C@@H]2C#N)C3=CC=CC=C3)CO</smiles> <smiles>C1CCC(C1)C(=O)N2[C@@H]([C@@H]([C@@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2R,3R,4S)-1-[cyclopentyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\\CCCC(=O)[O-])O)O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 8-epi-prostaglandin F2alpha, obtained by deprotonation of the carboxy group. Major structure at pH 7.3. It is a conjugate base of an 8-epi-prostaglandin F2alpha.


The molecule <smiles>CCN1C2=C(C=C(C=C2)C(=NO)C)C3=C1C=CC(=C3)C(=NO)C</smiles> <smiles>CCN1C2=C(C=C(C=C2)C(=NO)C)C3=C1C=CC(=C3)C(=NO)C</smiles> is 1-[9-ethyl-6-(1-hydroxyiminoethyl)-3-carbazolyl]ethanone oxime. It is also related to or classified as ketoxime  . It is also related to or classified as carbazoles , tertiary amino compound .


The molecule <smiles>C1=CC=C(C(=C1)[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is a beta-D-galactoside having a 2-nitrophenyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-galactoside and a C-nitro compound. It derives from a 2-nitrophenol.


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)C4=NC(=CS4)C5=CC=CC=C5)CO</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)C4=NC(=CS4)C5=CC=CC=C5)CO</smiles> is (2S,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-2-thiazolyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OC[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]1O</smiles> <smiles>OC[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]1O</smiles> is A linear trisaccharide comprising D-glucose (at the reducing end) having a beta-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position. It is also related to or classified as trisaccharide .


The molecule <smiles>CC/C=C/C(=O)C</smiles> is an enone that is hex-3-ene in which the methylene hydrogen atoms at position 2 have been replaced by an oxo group. It has a role as a plant metabolite. It is an enone, a methyl ketone and a volatile organic compound.


The molecule <smiles>[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2sc3ccccc3[n+]2C)C=C1)c1sc2ccccc2[n+]1C</smiles> <smiles>[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2sc3ccccc3[n+]2C)C=C1)c1sc2ccccc2[n+]1C</smiles> is the cationic form of BoBo-1, a symmetrical cyanine dye. It has the role of fluorochrome . It is also related to or classified as organic cation , cyanine dye .


The molecule <smiles>CC(C)(C)OC(=O)N1CCC(CC1)(CC2=CC(=NO2)C3=CC=C(C=C3)Cl)C(=O)O</smiles> <smiles>CC(C)(C)OC(=O)N1CCC(CC1)(CC2=CC(=NO2)C3=CC=C(C=C3)Cl)C(=O)O</smiles> is 4-[[3-(4-chlorophenyl)-5-isoxazolyl]methyl]-1-[(2-methylpropan-2-yl)oxy-oxomethyl]-4-piperidinecarboxylic acid.  It is also related to or classified as carboxylic acid  . It is also related to or classified as piperidines .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a ceramide 1-phosphate that is the N-hexadecanoyl (palmitoyl) derivative of sphingosine. It derives from a sphingosine and a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoylsphingosine 1-phosphate(2-).


The molecule <smiles>[I-].[I-].[I-].[I-].[H]C(=C([H])c1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2sc3ccccc3[n+]2C)C=C1</smiles> <smiles>[I-].[I-].[I-].[I-].[H]C(=C([H])c1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2sc3ccccc3[n+]2C)C=C1</smiles> is BoBo-3. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic iodide salt .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCC/C=C\\CCCC(=O)[O-]</smiles> is an icosatrienoate that is the conjugate base of (5Z,11Z,14Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,11Z,14Z)-icosatrienoic acid.


The molecule <smiles>CC1=CC(=CC(=C1C2=C(C3=C(C=C2N)OC4=CC(=O)C=C(C4=N3)C)C)O)O</smiles> is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying additional amino and 2,4-dihydroxy-6-methylphenyl substituents at positions 7 and 8 respectively. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a plant metabolite, a food colouring and a histological dye. It is a phenoxazine, a member of resorcinols, an aromatic amine and a cyclic ketone.


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is the D isomer of N-acetylglucosamine. It has the role of bacterial metabolite . It is also related to or classified as N-acetyl-D-hexosamine  . It is also related to or classified as N-acetylglucosamine .


The molecule <smiles>C1=CC=C(C(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O</smiles> is a tetrahydroxyflavone that is 7-hydroxyflavonol bearing two additional hydroxy substituents at positions 2' and 5. It is a tetrahydroxyflavone and a 7-hydroxyflavonol.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> is an amino disaccharide comprising a beta-D-mannose residue linked (1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It is also related to or classified as beta-D-Manp-(1->4)-D-GlcpNAc  .


The molecule <smiles>CC1=C(SC2=C1C(=O)N(C(=N2)SCC(=O)NCC3=CC=CO3)C4=CC=CC=C4)C</smiles> <smiles>CC1=C(SC2=C1C(=O)N(C(=N2)SCC(=O)NCC3=CC=CO3)C4=CC=CC=C4)C</smiles> is 2-[(5,6-dimethyl-4-oxo-3-phenyl-2-thieno[2,3-d]pyrimidinyl)thio]-N-(2-furanylmethyl)acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of gamma-Glu-Trp, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Trp.


The molecule <smiles>C1=C(OC(=C1)C(=O)O)C=O</smiles> is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a formyl group. It is a furoic acid, an arenecarbaldehyde and an aldehydic acid. It is a conjugate acid of a 5-formyl-2-furoate.


The molecule <smiles>C1CCC(C1)N(C(C2=CC=CS2)C(=O)NCC3CCCO3)C(=O)CN4N=C(N=N4)C5=CC=CS5</smiles> <smiles>C1CCC(C1)N(C(C2=CC=CS2)C(=O)NCC3CCCO3)C(=O)CN4N=C(N=N4)C5=CC=CS5</smiles> is 2-[cyclopentyl-[1-oxo-2-(5-thiophen-2-yl-2-tetrazolyl)ethyl]amino]-N-(2-oxolanylmethyl)-2-thiophen-2-ylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C</smiles> is obtusifoliol. It has the role of mouse metabolite . It has the role of plant metabolite . It is also related to or classified as 14alpha-methyl steroid  . It is also related to or classified as 3beta-sterol  .


The molecule <smiles>C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Br-]</smiles> is the bromide salt of clinidium. It is used for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. It has a role as a parasympatholytic, an antispasmodic drug and an anti-arrhythmia drug. It is a quaternary ammonium salt and an organic bromide salt. It contains a clidinium. It derives from a benzilic acid and a 3-quinuclidinol.


The molecule <smiles>CC(C)(C)C(=O)NC(=S)NNC(=O)C1=C(C=C(C=C1)Cl)Cl</smiles> <smiles>CC(C)(C)C(=O)NC(=S)NNC(=O)C1=C(C=C(C=C1)Cl)Cl</smiles> is N-[[[(2,4-dichlorophenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-2,2-dimethylpropanamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1[C@H]([C@@H]([C@H](OC1O)COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion resulting from the deprotonation of the phosphate OH groups of 2-deoxy-D-glucopyranose 6-phosphate; major species at pH 7.3. It is a conjugate base of a 2-deoxy-D-glucopyranose 6-phosphate.


The molecule <smiles>O=C1N(C(=O)[C@H](CC2=CC=C(OCC=C(C)C)C=C2)N(C1=O)C)C</smiles> <smiles>O=C1N(C(=O)[C@H](CC2=CC=C(OCC=C(C)C)C=C2)N(C1=O)C)C</smiles> is Saroclazine C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OS(=O)(=O)O)C(=O)O</smiles> is a member of the class of naphthalenes that is naproxen in which the methoxy group has been replaced by a sulfooxy group. It has a role as a drug metabolite and a fungal xenobiotic metabolite. It is an aryl sulfate, a member of naphthalenes and a monocarboxylic acid. It derives from a naproxen. It is a conjugate acid of a desmethylnaproxen sulfate anion.


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


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)NC(=O)[C@H](CS)[NH3+])O)O)O</smiles> is conjugate acid of 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside arising from protonation of the amino acid nitrogen. It is a conjugate acid of a 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside.


The molecule <smiles>CC(C)C(C)C(C)C[C@@](C)(C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)O</smiles> is a 3beta-hydroxy steroid consisting of 23,24-dimethylcholest-16-ene substituted by hydroxy groups at positions 3, 5, 6 and 20 (the 3beta,5alpha,6beta,20S stereoisomer). Isolated from the soft coral Sarcophyton trocheliophorum, it exhibits cytotoxic activity against human cancer cells. It has a role as an antineoplastic agent and a coral metabolite. It is a 5alpha-hydroxy steroid, a 3beta-hydroxy steroid, a 6beta-hydroxy steroid and a 20-hydroxy steroid.


The molecule <smiles>CC1=CC(=NO1)C(=O)NC2=NN=C(S2)C(F)(F)F</smiles> <smiles>CC1=CC(=NO1)C(=O)NC2=NN=C(S2)C(F)(F)F</smiles> is 5-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>CC(C=C)(C(=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion obtained by deprotonation of the the three carboxy groups and protonation of the amino group of S-(2-carboxy-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is a conjugate base of a S-(2-carboxy-2-methylbut-3-en-2-yl)glutathione.


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide consisting of beta-D-Galp joined by a (1->4) glycosidic bond to 2-acetamido-2-deoxy-alpha-D-glucopranose. It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>COC(=O)CCSCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O</smiles> is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose having a 2-(2-methoxycarbonylethylthio)ethyl (CETE) moiety attached to the reducing end anomeric centre. It is a glycoside, a carbohydrate acid ester, an aliphatic sulfide, a trisaccharide derivative and a methyl ester.


The molecule <smiles>F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(c3ccc(OCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)cc3)=[N+]12</smiles> <smiles>F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(c3ccc(OCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)cc3)=[N+]12</smiles> is BODIPY TR-X. It has the role of fluorochrome . It is also related to or classified as pyrrolidinone , BODIPY dye .


The molecule <smiles>COC(=O)CN1C2=C(C=C(C=C2)F)SC1=NC(=O)C3=CC=C(S3)Cl</smiles> <smiles>COC(=O)CN1C2=C(C=C(C=C2)F)SC1=NC(=O)C3=CC=C(S3)Cl</smiles> is 2-[2-[(5-chloro-2-thiophenyl)-oxomethyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@]34C</smiles> is an androstanoid that is the C-17 epimer of testosterone. It has a role as an androgen antagonist and a human metabolite. It is an androstanoid, a 17alpha-hydroxy steroid and a 3-oxo-Delta(4) steroid.


The molecule <smiles>COc1ccc(cc1)-c1ccc2C=C3C(C)=C(CCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C(C)=[N+]3[B-](F)(F)n12</smiles> <smiles>COc1ccc(cc1)-c1ccc2C=C3C(C)=C(CCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C(C)=[N+]3[B-](F)(F)n12</smiles> is BODIPY TMR-X. It has the role of fluorochrome . Its functional parent is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene . It is also related to or classified as pyrrolidinone , BODIPY dye .