The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C</smiles> is a hydroxycalciol that is calciol in which the hydrogen at position 25 has been replaced by a hydroxy group. A prehormone resulting from the oxidation of calciol in the liver, it is further hydroxylated in the kidney to give calcitriol, the active form of vitamin D3. It has a role as a bone density conservation agent, a nutraceutical, a vitamin, a metabolite, a human metabolite and a mouse metabolite. It is a hydroxycalciol, a member of D3 vitamins and a diol.


The molecule <smiles>C([C@@H](C(=O)CO)O)OP(=O)(O)O</smiles> is a ketotetrose phosphate that is L-erythrulose carrying a phosphono substituent at position O-4. It has a role as a bacterial metabolite. It derives from a L-erythrulose. It is a conjugate acid of a L-erythrulose 4-phosphate(2-). It is an enantiomer of a D-erythrulose 4-phosphate.


The molecule <smiles>C1[C@@]2([C@@]([C@]3([C@@](C[C@H](C3)C)(C[C@@H]1C)[H])[H])([C@H](C)C[C@@]4([C@]2(C4(C)C)[H])[H])[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@]3([C@@](C[C@H](C3)C)(C[C@@H]1C)[H])[H])([C@H](C)C[C@@]4([C@]2(C4(C)C)[H])[H])[H])[H]</smiles> is tigliane. It is also related to or classified as diterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>COC(=O)CCc1c(C)c2C=C3C(C=C)=C(C)C4=[N+]3[Mg--]35n2c1C=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C4)n32)=[N+]51</smiles> <smiles>COC(=O)CCc1c(C)c2C=C3C(C=C)=C(C)C4=[N+]3[Mg--]35n2c1C=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C4)n32)=[N+]51</smiles> is the conjugate base of magnesium protoporphyrin 13-monomethyl ester, formed by deprotonation of the carboxyethyl group at C-17. It is the principal species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>C1=C2CC[N@+]3(CC4=C(C[C@]3(C2=C(C=5OCOC15)O)[H])C=CC(=C4OC)OC)C</smiles> <smiles>C1=C2CC[N@+]3(CC4=C(C[C@]3(C2=C(C=5OCOC15)O)[H])C=CC(=C4OC)OC)C</smiles> is A quaternary ammonium ion that is (S)-cis-N-methylcanadine in which the hydrogen at position 14 is substituted by a hydroxy group. It is also related to or classified as (S)-1-hydroxy-N-methylcanadine  .


The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@](N=C(O2)C3=CC=C(C=C3)OCCCO)(CCS(=O)(=O)C4=CC=CC=C4)C(=O)NCC(CO)O</smiles> <smiles>C1=CC=C(C=C1)[C@@H]2[C@](N=C(O2)C3=CC=C(C=C3)OCCCO)(CCS(=O)(=O)C4=CC=CC=C4)C(=O)NCC(CO)O</smiles> is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(2,3-dihydroxypropyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-oxazole-4-carboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosapentaenoic acid that is (4Z,7Z,10Z,12E,16Z)-docosapentaenoic acid in which the hydroxy group is located at the 14S-position. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite. It is a hydroxydocosapentaenoic acid and a secondary allylic alcohol. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoate.


The molecule <smiles>CC[C@@H]1[C@H](/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)OC</smiles> is a mycinamicin cation that is the conjugate acid of mycinamicin III, obtained by protnation of the tertiary amino group.


The molecule <smiles>CCCC(C)C1(C(=O)NC(=O)NC1=O)CC</smiles> is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and sec-pentyl groups. It has a role as a GABAA receptor agonist.


The molecule <smiles>CC1CCC=C[C@@H]2C([C@H]3C(=O)N([C@H]4C3(O2)C=CCN(C4=O)C(C)(C)C)CCCO)C(=O)O1</smiles> <smiles>CC1CCC=C[C@@H]2C([C@H]3C(=O)N([C@H]4C3(O2)C=CCN(C4=O)C(C)(C)C)CCCO)C(=O)O1</smiles> is LSM-36626. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>B([C@H](CC(C)C)NC(=O)CNC(=O)C1=C(C=CC(=C1)Cl)Cl)(O)O</smiles> is a glycine derivative that is the amide obtained by formal condensation of the carboxy group of N-(2,5-dichlorobenzoyl)glycine with the amino group of [(1R)-1-amino-3-methylbutyl]boronic acid. The active metabolite of ixazomib citrate, it is used in combination therapy for treatment of multiple myeloma. It has a role as an apoptosis inducer, an orphan drug, a proteasome inhibitor, a drug metabolite and an antineoplastic agent. It is a member of benzamides, a dichlorobenzene, a glycine derivative and a member of boronic acids.


The molecule <smiles>C[C@H]([C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)N)O</smiles> is an L-threonine derivative that is the ester obtained by formal condensation of the carboxy group of L-threonine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-threonine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>C[NH2+]C(CCC1=NC=C(N1)C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is conjugate base of 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine where both carboxy groups are anionic and both the primary and secondary amino groups are protonated; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.


The molecule <smiles>[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1</smiles> <smiles>[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1</smiles> is clomiphene citrate. It has the role of anti-estrogen . It is also related to or classified as citrate salt .


The molecule <smiles>[NH3+]CC([O-])=O</smiles> <smiles>[NH3+]CC([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of glycine. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C12=C(N=C(C([C@H](C)O)=O)CN1)C(NC(=N2)N)=O</smiles> <smiles>C12=C(N=C(C([C@H](C)O)=O)CN1)C(NC(=N2)N)=O</smiles> is A sepiapterin with L configuration. It is also related to or classified as sepiapterin  .


The molecule <smiles>C(CC(=O)O)C1C(=O)NC(=O)N1</smiles> is a imidazolidine-2,4-dione that is hydantoin substituted by a 2-carboxyethyl group at position 4. It has a role as a metabolite and a mouse metabolite. It is an imidazolidine-2,4-dione and a monocarboxylic acid. It derives from a hydantoin. It is a conjugate acid of a hydantoin-5-propionate.


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)[NH3+])O)O)O</smiles> is conjugate acid of 1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside arising from protonation of the nitrogen. It is a conjugate acid of a 1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside.


The molecule <smiles>CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)[NH+](C)C)O)CC=O)C)\\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O)O</smiles> is an organic cation that is the conjugate acid of demethylmacrocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a demethylmacrocin.


The molecule <smiles>C=1[C@]2([C@]3([C@@]([C@H](OC(=O)CCCCCCCCCCCCC)[C@H]([C@@]2([C@]4([C@@](C(=O)C(=C4)C)(CC1CO)O)[H])O)C)(C3(C)C)OC(=O)C)[H])[H]</smiles> <smiles>C=1[C@]2([C@]3([C@@]([C@H](OC(=O)CCCCCCCCCCCCC)[C@H]([C@@]2([C@]4([C@@](C(=O)C(=C4)C)(CC1CO)O)[H])O)C)(C3(C)C)OC(=O)C)[H])[H]</smiles> is A phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted into the corresponding acetate and myristate esters. It is a major active constituent of the seed oil of Croton tiglium. It has been used as a tumour promoting agent for skin carcinogenesis in rodents and is associated with increased cell proliferation of malignant cells. However its function is controversial since a decrease in cell proliferation has also been observed in several cancer cell types. It has the role of antineoplastic agent . It has the role of carcinogenic agent . It has the role of mitogen . It has the role of protein kinase C agonist . It has the role of apoptosis inducer . It has the role of reactive oxygen species generator . It has the role of plant metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as acetate ester  . It is also related to or classified as diester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as phorbol ester .


The molecule <smiles>NC1=C(F)C(=NC(C(=O)OCC#N)=C1Cl)C1=C(F)C2=C(C=CN2)C=C1</smiles> <smiles>NC1=C(F)C(=NC(C(=O)OCC#N)=C1Cl)C1=C(F)C2=C(C=CN2)C=C1</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of indolauxipyr with hydroxyacetonitrile. It is a herbicide developed by Corteva Agriscience. It has the role of herbicide . Its functional parent is indolauxipyr .  It is also related to or classified as nitrile  . It is also related to or classified as carboxylic ester  . It is also related to or classified as fluoroindole , aminopyridine , chloropyridine .


The molecule <smiles>C1CCN(CC1)C(=O)[C@@]2([C@@H](OC(=N2)C3=CC=C(C=C3)OCCCO)C4=CC=CC=C4N=[N+]=[N-])CCS(=O)(=O)C5=CC=CC=C5</smiles> <smiles>C1CCN(CC1)C(=O)[C@@]2([C@@H](OC(=N2)C3=CC=C(C=C3)OCCCO)C4=CC=CC=C4N=[N+]=[N-])CCS(=O)(=O)C5=CC=CC=C5</smiles> is [(4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-oxazol-4-yl]-(1-piperidinyl)methanone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 1-methyl-1H-indazole-3-carboxylic acid with the primary amino group of (3-endo)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine. A selective 5-HT3 receptor antagonist, it is used (generally as the monohydrochloride salt) to manage nausea and vomiting caused by cancer chemotherapy and radiotherapy, and to prevent and treat postoperative nausea and vomiting. It has a role as a serotonergic antagonist and an antiemetic. It is a member of indazoles, a monocarboxylic acid amide and a tertiary amino compound.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O</smiles> is a (1->3)-beta-D-glucan consisting of five D-glucosyl residues linked in a linear sequence. It has a role as an epitope.


The molecule <smiles>C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N</smiles> is a pyridinemonocarboxylic acid that is pyridine-2-carboxylic acid which is substituted by a chloro group at positions 3,5 and 6, and by an amino group at position 4. It is a systemic herbicide used to control deeply rooted herbaceous weeds and woody plants in rights-of-way, forestry, range lands, pastures, and small grain crops. It has a role as a herbicide and a synthetic auxin. It is an aminopyridine, a pyridinemonocarboxylic acid, a chloropyridine and an organochlorine pesticide. It derives from a picolinic acid.


The molecule <smiles>O(C[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)O1)P(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=CN=C4N)O)(=O)O</smiles> <smiles>O(C[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)O1)P(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=CN=C4N)O)(=O)O</smiles> is the 1''-phosphate derivative of ADP-alpha-D-ribose. It is a conjugate acid of ADP-alpha-D-ribose 1''-phosphate(4-) . It is also related to or classified as ADP-alpha-D-ribose  . It is also related to or classified as ribose monophosphate .


The molecule <smiles>NC(=[NH2+])NCCC[C@H]([NH3+])C(O)=O</smiles> <smiles>NC(=[NH2+])NCCC[C@H]([NH3+])C(O)=O</smiles> is L-argininium(2+). It is a conjugate acid of L-argininium(1+) . It is also related to or classified as argininium(2+)  .


The molecule <smiles>C1(=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H])[2H]</smiles> <smiles>C1(=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H])[2H]</smiles> is benzene-d6. It has the role of NMR solvent . It is also related to or classified as volatile organic compound , benzenes , aromatic annulene , deuterated compound .


The molecule <smiles>NC1=C(F)C(=NC(C(O)=O)=C1Cl)C1=C(F)C2=C(C=CN2)C=C1</smiles> <smiles>NC1=C(F)C(=NC(C(O)=O)=C1Cl)C1=C(F)C2=C(C=CN2)C=C1</smiles> is A fluoroindole that is indole substituted by a 4-amino-6-carboxy-5-chloro-3-fluoropyridin-2-yl group at position 6 and by a fluoro group at position 7. It is a herbicide developed by Corteva Agriscience and sold as the corresponding ester, indolauxipyr-cyanomethyl. It has the role of herbicide . It is also related to or classified as fluoroindole , pyridinemonocarboxylic acid , aminopyridine , chloropyridine .


The molecule <smiles>COC(=O)C1(CCCCC1)N2CC3=CCCC=C[C@H]3[C@@H]2[C@H](CC4=CC=CC=C4)O</smiles> <smiles>COC(=O)C1(CCCCC1)N2CC3=CCCC=C[C@H]3[C@@H]2[C@H](CC4=CC=CC=C4)O</smiles> is 1-[(3R,3aR)-3-[(1S)-1-hydroxy-2-phenylethyl]-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrol-2-yl]-1-cyclohexanecarboxylic acid methyl ester. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COC(=O)C1=C(C=CC2=C1C(=O)C3=C(C=CC=C3O2)O)O</smiles> is a member of the class of xanthones that is methyl 9H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8 and an oxo group at position 9. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of xanthones, a polyphenol, an aromatic ether and a methyl ester.


The molecule <smiles>C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O</smiles> is the delta-lactam obtained by formal oxidation at the 2-position of sparteine. The major alkaloid from the seeds of Lupinus exaltatus, L. mexicanus and L. rotundiflorus, it is among the most important of the tetracyclic quinolizidine alkaloids. It is a quinolizidine alkaloid, a tertiary amine and a delta-lactam. It is a conjugate base of a lupanine(1+). It derives from a hydride of a sparteine.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is tetraanion of ADP-alpha-D-ribose 1''-phosphate arising from deprotonation of phosphate and diphosphate functions. Major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)O</smiles> <smiles>C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)O</smiles> is A monocarboxylic acid that is heptadecanoic acid in which one of the terminal methyl hydrogens is replaced by a 4-hydroxyphenyl group. It is a conjugate acid of 17-(4-hydroxyphenyl)heptadecanoate .  It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>COc1ccc(cc1)-c1cc(=O)c2c(O)cc(OC)cc2o1</smiles> <smiles>COc1ccc(cc1)-c1cc(=O)c2c(O)cc(OC)cc2o1</smiles> is A dimethoxyflavone  that is the 7,4'-dimethyl ether derivative of apigenin. It has the role of plant metabolite . Its functional parent is apigenin . It is also related to or classified as dimethoxyflavone , monohydroxyflavone .


The molecule <smiles>C=1(OC(=C(C1C)C(=O)[O-])CCC([O-])=O)CCC</smiles> <smiles>C=1(OC(=C(C1C)C(=O)[O-])CCC([O-])=O)CCC</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)OP(=O)(O)O)O</smiles> is an amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae.


The molecule <smiles>CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A carbohydrate-containing antibiotic produced by the actinomyces Streptomyces lincolnensis. It has the role of antimicrobial agent . It has the role of bacterial metabolite .     It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as carbohydrate-containing antibiotic , S-glycosyl compound , pyrrolidinecarboxamide , L-proline derivative .


The molecule <smiles>CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12</smiles> <smiles>CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12</smiles> is A dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine which is substituted by chlorine at position 3 and in which the hydrogen attached to the nitrogen is replaced by a 3-(dimethylamino)propyl group. One of the more sedating tricyclic antidepressants, it is used as the hydrochloride salt for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has the role of anticoronaviral agent . It has the role of antidepressant . It has the role of serotonergic drug . It has the role of serotonergic antagonist . It has the role of serotonin uptake inhibitor . It has the role of EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor . Its functional parent is imipramine . It is also related to or classified as dibenzoazepine  .


The molecule <smiles>C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=[N+](C=N3)C(C)OC(=O)N(C)C4=C(C=CC=N4)COC(=O)CNC)(C5=C(C=CC(=C5)F)F)O.OS(=O)(=O)[O-]</smiles> is an azaheterocycle sulfate salt that is a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as a prodrug, an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is an azaheterocycle sulfate salt, a triazole antifungal drug and a conazole antifungal drug. It contains an isavuconazonium.


The molecule <smiles>C1=C(C=C(C=C1O)I)[N+](=O)[O-]</smiles> is phenol substituted with iodo and nitro groups at the 3 and 5 positions respectively. It is an organoiodine compound and a member of 3-nitrophenols.


The molecule <smiles>CCN(C[C@@H]1[C@H]([C@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)C3CC3</smiles> <smiles>CCN(C[C@@H]1[C@H]([C@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)C3CC3</smiles> is N-ethyl-N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]cyclopropanecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC=NC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> <smiles>C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC=NC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(1S,5R)-3-[oxo(pyridin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CC[C@@](C)(O)[C@@H](O)C([O-])=O</smiles> <smiles>CC[C@@](C)(O)[C@@H](O)C([O-])=O</smiles> is (2R,3R)-2,3-dihydroxy-3-methylpentanoate. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is valerate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>COC1=C(OC)C=C2C(CCN(C)CC3=C(CC2=O)C=CC(OC)=C3OC)=C1</smiles> <smiles>COC1=C(OC)C=C2C(CCN(C)CC3=C(CC2=O)C=CC(OC)=C3OC)=C1</smiles> is A dibenzazecine alkaloid that is 5,7,8,14-tetrahydrodibenzo[c,g]azecin-13(6H)-one substituted by a methyl group at position 6 and by methoxy groups at positions 3, 4, 10, and 11. It has the role of plant metabolite . It is also related to or classified as aromatic ether , dibenzazecine alkaloid , tertiary amino compound .


The molecule <smiles>C=1[C@@]2([C@@]([C@]3([C@@](C(=O)C(=C3)C)(CC1CO)O)[H])([C@H](C)[C@H]([C@@]4([C@]2(C4(C)C)[H])O)O)O)[H]</smiles> <smiles>C=1[C@@]2([C@@]([C@]3([C@@](C(=O)C(=C3)C)(CC1CO)O)[H])([C@H](C)[C@H]([C@@]4([C@]2(C4(C)C)[H])O)O)O)[H]</smiles> is A diterpenoid with the structure of tigliane hydroxylated at C-4, -9, -12(beta), -13 and -20, with an oxo group at C-3 and unsaturation at the 1- and 6-positions. It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as enone  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as cyclic ketone , tetracyclic diterpenoid .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=NC7=C6N=C(NC7=O)N)COP(=O)(O)O[C@@H]8[C@H](O[C@H]([C@@H]8O)N9C=NC1=C(N=CN=C19)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)CO)OP(=O)(O)O)O</smiles> is an RNA fragment comprised of seven guanosine, five uridine, eight cytidine and four adenosine residues connected by 3'->5' phosphodiester linkages in the sequence G-U-U-U-G-G-C-G-A-C-G-U-C-C-C-A-C-A-U-G-A-G-C-C. It has a role as an epitope.


The molecule <smiles>C1CCC(CC1)C(=O)NC2=NC=C(S2)CC3=CC=CC4=CC=CC=C43</smiles> is a monocarboxylic acid amide obtained by the formal condensation of cyclohexanecarboxylic acid with the amino group of 5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-amine. It has been shown to exhibit antifungal activity. It has a role as an antifungal agent. It is a member of 1,3-thiazoles, a member of naphthalenes and a monocarboxylic acid amide. It derives from a cyclohexanecarboxylic acid.


The molecule <smiles>CC1=C(CCC([O-])=O)C2=CC3=[N+]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N+]7[Mg--]4(N2C1=C8)N56)C(C)=C3CCC([O-])=O</smiles> <smiles>CC1=C(CCC([O-])=O)C2=CC3=[N+]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N+]7[Mg--]4(N2C1=C8)N56)C(C)=C3CCC([O-])=O</smiles> is the conjugate base of magnesium protoporphyrin, formed by deprotonation of the carboxyethyl groups at C-13 and C-17. It is the principal species at pH 7.3. It is also related to or classified as magnesium porphyrin .


The molecule <smiles>N1(CCC2=C(C(CC3=C(C1)C(=C(C=C3)O)OC)=O)C=C4C(=C2)OCO4)C</smiles> <smiles>N1(CCC2=C(C(CC3=C(C1)C(=C(C=C3)O)OC)=O)C=C4C(=C2)OCO4)C</smiles> is product of reaction described in DOI:10.1016/S0040-4039(00)96715-7. It is also related to or classified as dibenzazecine alkaloid .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. 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[C@H]([C@@H](O1)OCCCCCCCCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#29, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#29.


The molecule <smiles>COC(=O)CNC(=O)C(=O)OC</smiles> is a glycine derivative that is the diester obtained by formal condensation of the carboxy groups of N-oxalylglycine with two molecules of methanol. It has a role as a neuroprotective agent and an EC 1.14.11.29 (hypoxia-inducible factor-proline dioxygenase) inhibitor. It is a glycine derivative, a methyl ester and a secondary carboxamide. It derives from a N-oxalylglycine.


The molecule <smiles>[N@@+]12(CCC3=C([C@@]2(CC4=C(C1)C(=C(C=C4)O)OC)[H])C=C5C(=C3)OCO5)C</smiles> <smiles>[N@@+]12(CCC3=C([C@@]2(CC4=C(C1)C(=C(C=C4)O)OC)[H])C=C5C(=C3)OCO5)C</smiles> is (S)-cis-N-methyltetrahydrothalifendine. It is also related to or classified as an (S)-cis-N-methyl-7,8,13,14-tetrahydroprotoberberine  .  It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as organic heteropentacyclic compound .


The molecule <smiles>CC/C=C\\C/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCCCC(=O)O</smiles> is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 13,14-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoate.


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])OO2)OO</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin G2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an oxylipin anion and a prostaglandin carboxylic acid anion. It is a conjugate base of a prostaglandin G2.


The molecule <smiles>C[C@@H](C[C@@H](C=C(C)C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by an oxo group at position 3 and a methoxy group at position 23 (the 23S stereoisomer). It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, a cyclic terpene ketone and an ether.


The molecule <smiles>Cl.CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12</smiles> <smiles>Cl.CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12</smiles> is A hydrochloride resulting from the reaction of equimolar amounts of clomipramine and hydrogen chloride. One of the more sedating tricyclic antidepressants, it is used for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has the role of anticoronaviral agent . It has the role of antidepressant . It has the role of serotonergic drug . It has the role of serotonergic antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>N#CC([H])([H])[H]</smiles> <smiles>N#CC([H])([H])[H]</smiles> is acetonitrile-d3. It has the role of NMR solvent . It is also related to or classified as deuterated compound .


The molecule <smiles>O1C=2C3=C(C(O)=C1C4=CC(OC)=C(O)C(OC)=C4)C=C(OC3=CC(=[OH+])C2)C5=CC=C(O)C=C5</smiles> <smiles>O1C=2C3=C(C(O)=C1C4=CC(OC)=C(O)C(OC)=C4)C=C(OC3=CC(=[OH+])C2)C5=CC=C(O)C=C5</smiles> is Pigment A aglycone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O</smiles> <smiles>C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O</smiles> is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxo-1-benzopyran-3-yl)phenoxy]-2-oxanecarboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as isoflavonoid .


The molecule <smiles>Cc1c(N)cc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>Cc1c(N)cc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is an amino-nitrotoluene that is 4,6-dinitrotoluene substituted at position 2 by an amino group. It has the role of explosive . It has the role of fungal xenobiotic metabolite . It is also related to or classified as amino-nitrotoluene .


The molecule <smiles>S(OCC1OC(OC2=CC(=CC(O)=C2)/C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)(O)(=O)=O</smiles> <smiles>S(OCC1OC(OC2=CC(=CC(O)=C2)/C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)(O)(=O)=O</smiles> is (Z)-Resveratrol 3-(6''-sulfoglucopyranoside). It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>C=CC=O</smiles> is an enal that is prop-2-ene with an oxo group at position 1. It has a role as a toxin, a human xenobiotic metabolite and a herbicide.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a C20 striaght-chain saturated fatty acid which forms a minor constituent of peanut (L. arachis) and corn oils. Used as an organic thin film in the production of liquid crystals for a wide variety of technical applications. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of an icosanoate.


The molecule <smiles>O=C([O-])[C@@]12[C@H]([C@@H](C(C)C)CC1)C[C@]3(O)C(=C4[C@H]([C@H](C)CC4)CC[C@@H]([C@H]3C2)C)C</smiles> <smiles>O=C([O-])[C@@]12[C@H]([C@@H](C(C)C)CC1)C[C@]3(O)C(=C4[C@H]([C@H](C)CC4)CC[C@@H]([C@H]3C2)C)C</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C)C3)C5=CC=C(O)C=C5)COC(=O)C)C6OC(C(O)C(O)C6O)C</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C)C3)C5=CC=C(O)C=C5)COC(=O)C)C6OC(C(O)C(O)C6O)C</smiles> is Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=C(C(=CC2=C1C([NH+](CC2)C)CC3=CC=C(C(=C3)O)OC)OC)O</smiles> <smiles>C1=C(C(=CC2=C1C([NH+](CC2)C)CC3=CC=C(C(=C3)O)OC)OC)O</smiles> is reticuline(1+). It is a conjugate acid of reticuline . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC(C)(C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C)O</smiles> <smiles>CC(C)(C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C)O</smiles> is 4-[4-[(8S,9S,10S)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O</smiles> is the conjugate base of sphingosine 1-phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as sphingoid 1-phosphate(1-)  .


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCS)OP(=O)(O)O</smiles> is a L-threonine derivative. It has a role as a coenzyme. It is a conjugate acid of a coenzyme B(3-).


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


The molecule <smiles>C1CCN2[C@@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CCN2[C@@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)Br</smiles> is [(8R,9S,10R)-9-(4-bromophenyl)-6-(2-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1C=2C(=CC(OC)=C(C2)OC)CC[NH+]1C</smiles> <smiles>C1C=2C(=CC(OC)=C(C2)OC)CC[NH+]1C</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1C(=O)NC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CC=C(C=C6)C#N</smiles> <smiles>C1[C@@H]2C([C@@H](N2)CN1C(=O)NC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CC=C(C=C6)C#N</smiles> is (1S,5R)-N-(1,3-benzodioxol-5-yl)-7-[4-(4-cyanophenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O</smiles> is a member of quinolines, a monocarboxylic acid and an aliphatic sulfide. It has a role as a leukotriene antagonist, an anti-asthmatic drug and an anti-arrhythmia drug. It is a conjugate acid of a montelukast(1-).


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)([O-])[O-]</smiles> is a D-hexopyranose 6-phosphate(2-) that is the dianion of D-mannopyranose 6-phosphate arising from deprotonation of the phosphate function. It has a role as a fundamental metabolite. It is a conjugate base of a D-mannopyranose 6-phosphate.


The molecule <smiles>CNCC[C@@H](Oc1ccccc1C)c1ccccc1</smiles> <smiles>CNCC[C@@H](Oc1ccccc1C)c1ccccc1</smiles> is A  secondary amino compound having methyl and 3-(2-methylphenoxy)-3-phenylpropan-1-yl substituents. It has the role of antidepressant . It has the role of adrenergic uptake inhibitor . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as toluenes , aromatic ether , secondary amino compound .


The molecule <smiles>C[C@@H]1[C@H]([C@@H](O[C@]12C3=CC=CC=C3N(C2=O)CC4=CC(=CC=C4)NC(=O)C)CCO)[Si](C)(C)C5=CC=C(C=C5)OC</smiles> <smiles>C[C@@H]1[C@H]([C@@H](O[C@]12C3=CC=CC=C3N(C2=O)CC4=CC(=CC=C4)NC(=O)C)CCO)[Si](C)(C)C5=CC=C(C=C5)OC</smiles> is N-[3-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-spiro[indole-3,2'-oxolane]yl]methyl]phenyl]acetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)C5OC(C(O)C(O)C5O)COC(=O)C</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)C5OC(C(O)C(O)C5O)COC(=O)C</smiles> is 2''-(6-Acetylglucosyl)astragalin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-({poly[2-N-acetyl-beta-D-glucosaminyl-1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a polyanionic polymer and an organophosphate oxoanion.


The molecule <smiles>O=C1C=CN(C(=O)N1)C2OC(COP(=O)([O-])OC3C(O)C(O)C(OC3C[NH3+])OC4C(O)C(OC5OC(CO)C(O)C([NH3+])C5O)C(NC(=O)C(O)CC[NH3+])CC4[NH3+])C(O)C2O</smiles> <smiles>O=C1C=CN(C(=O)N1)C2OC(COP(=O)([O-])OC3C(O)C(O)C(OC3C[NH3+])OC4C(O)C(OC5OC(CO)C(O)C([NH3+])C5O)C(NC(=O)C(O)CC[NH3+])CC4[NH3+])C(O)C2O</smiles> is 4'-uridylylamikacin(3+). Its functional parent is amikacin(4+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>COC1=C(OC)C=C2C[NH2+]CCC2=C1</smiles> <smiles>COC1=C(OC)C=C2C[NH2+]CCC2=C1</smiles> is A secondary ammonium ion that is the conjugate acid of heliamine resulting from the protonation of the amino group; Major species at pH 7.3. It is a conjugate acid of heliamine . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(=O)O</smiles> is a pyridazinodiazepine resulting from the formal condensation of the carboxy group of cilazaprilat with ethanol. It is a drug used in the treatment of hypertension and heart failure. It has a role as a prodrug, an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is an ethyl ester, a pyridazinodiazepine and a dicarboxylic acid monoester. It derives from a Cilazaprilat.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4=CC=CC=C4)O</smiles> is tetraanion of phenylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a phenylacetyl-CoA.


The molecule <smiles>CC(=O)SC(CCS)CCCCC(N)=O</smiles> <smiles>CC(=O)SC(CCS)CCCCC(N)=O</smiles> is S(6)-acetyldihydrolipoamide. It has the role of human metabolite . It is also related to or classified as S-substituted dihydrolipoamide .


The molecule <smiles>[C@@]12(C=3C(=CC(OC)=C(C3)OC)CC[N@+]1(CC=4C(=C(OC)C=CC4C2)OC)C)[H]</smiles> <smiles>[C@@]12(C=3C(=CC(OC)=C(C3)OC)CC[N@+]1(CC=4C(=C(OC)C=CC4C2)OC)C)[H]</smiles> is (S)-cis-N-methyltetrahydropalmatine. It is also related to or classified as an (S)-cis-N-methyl-7,8,13,14-tetrahydroprotoberberine  .   It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as organic heterotetracyclic compound , berberine alkaloid .


The molecule <smiles>CCCCCCCCC/C=C/C(=O)O</smiles> is a dodecenoic acid having its double bond at position 2. It is a dodecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.


The molecule <smiles>CCC[C@@H](C1=C(NC(=O)C=C1)C)O</smiles> is a pyridone that is pyridin-2(1H)-one substituted by a methyl group at position 6 and a 1-hydroxybutyl group at position 5. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite. It is a pyridone and a secondary alcohol.


The molecule <smiles>C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@@H]7CC[C@@H](C7)[C@H]6C5=O.Cl</smiles> is a hydrochloride obtained by reaction of lurasidone with one equivalent of hydrochloric acid. An atypical antipsychotic agent used for the treatment of schizophrenia. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an adrenergic antagonist and a second generation antipsychotic. It contains a lurasidone(1+).


The molecule <smiles>C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc12</smiles> <smiles>C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc12</smiles> is an ammonium ion resulting from the protonation of the dimethyl-substituted amino group of clomipramine. It is a conjugate acid of clomipramine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>Cl[C@@]12C(=O)C3=C(O)C(=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)C[C@@H]4[C@]5(O[C@@H](C4(C)C)CC5)C)=O)C</smiles> <smiles>Cl[C@@]12C(=O)C3=C(O)C(=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)C[C@@H]4[C@]5(O[C@@H](C4(C)C)CC5)C)=O)C</smiles> is Napyradiomycin CNQ525.510B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/C=O)C)(C)C</smiles> <smiles>C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/C=O)C)(C)C</smiles> is (11R)-19-oxocarlactone. Its functional parent is (11R)-carlactone . It is also related to or classified as gamma-lactone  . It is also related to or classified as cyclic acetal .


The molecule <smiles>C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)[O-].[OH-].[K+].[K+]</smiles> is the compound of monopotassium clorazepate with potassium hydroxide. It is used for the management of anxiety disorders, for the short-term relief of anxiety, as adjunctive therapy in the management of epilepsy, and for the symptomatic relief of acute alcohol withdrawal. It has a role as a prodrug, an anticonvulsant, an anxiolytic drug and a GABA modulator. It contains a clorazepate monopotassium.


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N[C@@H](CSC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CCCCN)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)N)C(=O)N[C@@H]3[C@@H](SC[C@H](NC(=O)CNC(=O)[C@@H]4CCCN4C3=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\\C)/C(=O)NCC(=O)N[C@@H]5CSC[C@H]6C(=O)N/C=C\\SC[C@H](C(=O)N[C@H](C(=O)N6)CC7=CC=C(C=C7)O)NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CC8=CC=CC=C8)CC(=O)N)C</smiles> is a type A lantibiotic that is a tetracyclic 21-amino-acid peptide which contains meso-lanthionine, 3-methyllanthionine, and S-(2-aminovinyl)-D-cysteine. It is obtained from Staphylococcus epidermidis Tue 3298 and exhibits antibiotic activity against many Gram-positive bacteria. It has a role as a metabolite and an antibacterial agent. It is a type A lantibiotic and a macrocycle.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)CO)CO)O)O</smiles> is an amino trisaccharide that is beta-D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.


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


The molecule <smiles>CCC1=CN=C(S1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCC4)CO</smiles> <smiles>CCC1=CN=C(S1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCC4)CO</smiles> is (2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N</smiles> <smiles>C1[C@@H]2C([C@@H](N2)CN1)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N</smiles> is 3-[4-[(1S,5R)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/CO)C)(C)C</smiles> <smiles>C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/CO)C)(C)C</smiles> is (11R)-19-hydroxycarlactone. Its functional parent is (11R)-carlactone . It is also related to or classified as gamma-lactone  . It is also related to or classified as cyclic acetal .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O</smiles> is a beta-diketone that is curcumin in which one of the methoxy groups is replaced by hydrogen. It is found in Curcuma zedoaria and Etlingera elatior. It has a role as a metabolite, an antineoplastic agent and an anti-inflammatory agent. It is a polyphenol, a beta-diketone, an enone and a diarylheptanoid.


The molecule <smiles>[O-]Cl.[Na+]</smiles> is an inorganic sodium salt in which hypochlorite is the counterion. It has a role as a disinfectant and a bleaching agent. It contains a hypochlorite.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O</smiles> is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d20:0/24:0).


The molecule <smiles>OC1C(O)c2ccccc2-c2ccccc12</smiles> <smiles>OC1C(O)c2ccccc2-c2ccccc12</smiles> is 9,10-dihydrophenanthrene-9,10-diol. Its functional parent is phenanthrene-9,10-diol . It is also related to or classified as dihydrophenanthrenediol .


The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> <smiles>CC1=CC=CC=C1S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(1R,5S)-3-(2-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C\C=C\C=C\COC(C)=O</smiles> <smiles>C\C=C\C=C\COC(C)=O</smiles> is A 2,4-hexadienyl acetate that has two trans double bonds at positions 2 and 4. It has the role of pheromone . It has the role of animal metabolite . Its functional parent is (2E,4E)-2,4-hexadien-1-ol . It is also related to or classified as 2,4-hexadienyl acetate  .


The molecule <smiles>C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)[O-]</smiles> <smiles>C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of 17-(4-hydroxyphenyl)heptadecanoic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>COCC(=O)CO</smiles> <smiles>COCC(=O)CO</smiles> is an O-alkylglycerone that consists of glycerone bearing a single O-methyl substituent. Its functional parent is acetone . Its functional parent is dihydroxyacetone . It is also related to or classified as O-alkylglycerone  .


The molecule <smiles>C(O)C(COCC)=O</smiles> <smiles>C(O)C(COCC)=O</smiles> is an O-alkylglycerone that is the mono-ethyl ether of 1,3-dihydroxyacetone. It is also related to or classified as O-alkylglycerone  .


The molecule <smiles>C1=CC2=C(C(=C1)O)C(=CN2)CC(C(=O)O)N</smiles> is a hydroxytryptophan substituted by a hydroxy group at position 4 on the indole ring. It has a role as a human urinary metabolite.


The molecule <smiles>C1C/C(=C\\C(=O)C(=O)O)/C=C[C@@H]1O</smiles> is a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid having 1E,4R stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate.


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A steroid saponin obtained from grain and leaves of oats (Avena sativa) that is nuatigenin in which the hydroxy group at position 26 is converted to its beta-D-glucoside and in which the hydroxy group at position 3 is converted into its methyl alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside derivative. It has the role of metabolite . Its functional parent is nuatigenin . Its functional parent is avenacoside A . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as steroid saponin , tetrasaccharide derivative , hexacyclic triterpenoid , spiroketal .


The molecule <smiles>NC(CNC([C@H](CCCNC(N)=[NH2+])NC([C@H]1N(CCC1)C([C@H]2NC([C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC([C@H](CC3=CC=CC=C3)NC([C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CSSC2)[NH3+])=O)=O)=O)=O)=O)=O)=O</smiles> <smiles>NC(CNC([C@H](CCCNC(N)=[NH2+])NC([C@H]1N(CCC1)C([C@H]2NC([C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC([C@H](CC3=CC=CC=C3)NC([C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CSSC2)[NH3+])=O)=O)=O)=O)=O)=O)=O</smiles> is A peptide cation that is the conjugate acid of argipressin, arising from the protonation of the N-terminal amino group and the guanidino group; major species at pH 7.3. It is a conjugate acid of argipressin . It is also related to or classified as peptide cation .


The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C(=O)O)O</smiles> is a pentacyclic triterpenoid that is olean-12-ene substituted by carboxy groups at positions 23 and 28 and a hydroxy group at position 3 (the 3beta stereoisomer). It has a role as a metabolite and an antibacterial agent. It is a pentacyclic triterpenoid and a hydroxy carboxylic acid. It is a conjugate acid of a gypsogenate(2-). It derives from a hydride of an oleanane.


The molecule <smiles>C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C.C(=C/C(=O)O)\\C(=O)O</smiles> is the fumaric acid salt of clemastine. An antihistamine with antimuscarinic and moderate sedative properties, it is used for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antipruritic drug. It contains a clemastine.


The molecule <smiles>[H]C(=O)NC1C(O)C(OC2OC(C)C(O)C(O)C2NC(=O)C)C(OCCCCCN)OC1C</smiles> <smiles>[H]C(=O)NC1C(O)C(OC2OC(C)C(O)C(O)C2NC(=O)C)C(OCCCCCN)OC1C</smiles> is an amino disaccharide that is 2-acetamido-2,6-dideoxy-beta-D-glucopyranose linked 1->2 to a 5-aminopentyl 4,6-dideoxy-4-formamido-beta-D-glucopyranoside residue. It has the role of epitope .    It is also related to or classified as N-formylderivative  . It is also related to or classified as acetamides , amino disaccharide , primary amino compound .


The molecule <smiles>C1COCCN1C(=O)[C@]2(COC(=N2)C3=CC=C(C=C3)OCCCO)CCS(=O)(=O)C4=CC=CC=C4</smiles> <smiles>C1COCCN1C(=O)[C@]2(COC(=N2)C3=CC=C(C=C3)OCCCO)CCS(=O)(=O)C4=CC=CC=C4</smiles> is [(4R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-oxazol-4-yl]-(4-morpholinyl)methanone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](COP(=S)(O)O)OC</smiles> is a glycerophospholipid obtained by formal condensation of the carboxy group of oleic acid with the primary hydroxy group of (2S)-2-methylglycero-3-phosphothionate. It has a role as a lysophosphatidic acid receptor 3 agonist. It is an organic thiophosphate, a glycerophospholipid and an ether lipid. It derives from an oleic acid.


The molecule <smiles>C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/C(OC)=O)C)(C)C</smiles> <smiles>C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/C(OC)=O)C)(C)C</smiles> is major species at pH 7.3. Its functional parent is (11R)-carlactonoate . It is also related to or classified as methyl ester  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9R,10S)-16-[(4-fluorophenyl)sulfonylamino]-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-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CC([C@@]23CC([C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C4=CC(=CC=C4)O)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)O)[C@@H](C)O)(C)C</smiles> is a member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is lacking the bromo substituent on the benzene ring at the position para to the phenolic hydroxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. It has a role as a cyanotoxin, an algal metabolite, a carcinogenic agent, a marine metabolite and a protein kinase C agonist. It is a member of aplysiatoxins, a cyclic hemiketal, an ether, a secondary alcohol, a member of phenols, an organic heterotricyclic compound and a spiroketal.


The molecule <smiles>C[C@H](C(=O)NC1=CC=CC=C1C(=O)N[C@H](CCS)O)N</smiles> is a member of the class of benzamides that is 2-aminobenzoic acid in which the hydrogen atom of the carboxy group has been substituted by a [(1S)-1-hydroxy-3-mercaptopropyl]nitrilo group and in which one of the the hydrogens of the amino group has been substituted by a (2R)-2-aminopropanoyl group. It is a metabolite isolated from the endophytic fungus, Fusarium chlamydosporium. It has a role as an antifungal agent, a fungal metabolite and an antineoplastic agent. It is a member of benzamides, an organic hydroxy compound, a thiol, a secondary carboxamide and a primary amino compound. It derives from a D-alanine.


The molecule <smiles>N=1C=CC=CC1C2=NC(=CC(=C2)C3=CC=C(C=C3)C)C4=NC=CC=C4</smiles> <smiles>N=1C=CC=CC1C2=NC(=CC(=C2)C3=CC=C(C=C3)C)C4=NC=CC=C4</smiles> is 4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine. It has the role of antimicrobial agent . It is also related to or classified as terpyridines .


The molecule <smiles>CC1(C)CON(CC2=CC=C(Cl)C=C2Br)C1=O</smiles> <smiles>CC1(C)CON(CC2=CC=C(Cl)C=C2Br)C1=O</smiles> is an isoxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2-bromo-4-chlorobenzyl group at position 2 and two methyl groups at position 4. It is DOXP-inhibiting herbicide developed by KingAgroot with both foliar and soil activity, and expected to be launched in China in 2025. It has the role of carotenoid biosynthesis inhibitor . It has the role of herbicide . It has the role of agrochemical . It is also related to or classified as bromobenzenes , isoxazolidinone , monochlorobenzenes .


The molecule <smiles>COC(=O)CC(=O)c1c(C)c2C=C3C(C=C)=C(C)C4=[N+]3[Mg--]35n2c1C=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C4)n32)=[N+]51</smiles> <smiles>COC(=O)CC(=O)c1c(C)c2C=C3C(C=C)=C(C)C4=[N+]3[Mg--]35n2c1C=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C4)n32)=[N+]51</smiles> is the conjugate base of magnesium 13(1)-oxoprotoporphyrin 13-monomethyl ester, formed by deprotonation of the carboxyethyl group at C-17. It is the principal species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4OC</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4OC</smiles> is (6R,7R,8S)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C1c2ccccc2C(=O)c2ccccc12</smiles> <smiles>O=C1c2ccccc2C(=O)c2ccccc12</smiles> is an anthraquinone that is anthracene in which positions 9 and 10 have been oxidised to carbonyls. It is also related to or classified as anthraquinone .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a ganglioside derivative that is gangliosde GM1 in which the sialic acid residue contains CH2OH instead of COOH. It derives from a ganglioside GM1.


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[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O)O)O)NC(=O)C)O[C@@H]4[C@H]([C@@H](O[C@H]5[C@@H]4O[C@](OC5)(C)C(=O)O)OCCCCCCSSCCCCCCO[C@H]6[C@@H]([C@H]([C@@H]7[C@H](O6)CO[C@@](O7)(C)C(=O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)N)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O)O)O)NC(=O)C)O)O)CO)NC(=O)C)O)N</smiles> is an oligosaccharide derivative consisting of two [2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyl-(1->4)-[beta-D-galactofuranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactosyl-(1->3)-4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy branched tetrasaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide.


The molecule <smiles>O(P(OCC[N+](C)(C)C)(=O)[O-])C[C@@H]([C@@H](CCCCCCCCCCC(CC)C)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O(P(OCC[N+](C)(C)C)(=O)[O-])C[C@@H]([C@@H](CCCCCCCCCCC(CC)C)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A sphingomyelin obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is tetracosanoic acid . It is also related to or classified as sphingomyelin  .


The molecule <smiles>C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/C([O-])=O)C)(C)C</smiles> <smiles>C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/C([O-])=O)C)(C)C</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as gamma-lactone  . It is also related to or classified as cyclic acetal .


The molecule <smiles>CCC(CN1CCOCC1)[N+](=O)[O-]</smiles> is morpholine substituted at nitrogen by a 2-nitrobutyl group. It has a role as an antimicrobial agent and an allergen.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4N)O</smiles> is a member of the class of benzoyl-CoAs having 2-aminobenzoyl as the S-acyl group. It derives from a benzoyl-CoA and an anthranilic acid. It is a conjugate acid of an anthraniloyl-CoA(4-).


The molecule <smiles>C1C=CC=N1</smiles> <smiles>C1C=CC=N1</smiles> is that one of the three tautomers of pyrrole which has the double bonds at positions 1 and 3. It is also related to or classified as pyrrole  .


The molecule <smiles>S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)C[C@@H]7S[C@@]5(C4=O)C[C@H]6C7=O)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]6[C@@H](O)C[C@@H]7S[C@@]5(C4=O)C[C@H]6C7=O)C[C@H]3C(C2)=O</smiles> is Epicoccin R. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[NH+]1([C@H](C2=C(CC1)C=C(C(=C2)O)O)CC3=CC=C(C(=C3)O)OC)C</smiles> <smiles>[NH+]1([C@H](C2=C(CC1)C=C(C(=C2)O)O)CC3=CC=C(C(=C3)O)OC)C</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a 4'-methoxyisoflavone that is formononetin attached to a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a monosaccharide derivative, a member of 4'-methoxyisoflavones and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a formononetin.


The molecule <smiles>C1=CC=C(C(=C1)O)OC(=O)/C=C\\C=C(/C(=O)O)\\O</smiles> is a 6-oxo monocarboxylic acid and a 2-hydroxy monocarboxylic acid. It derives from a sorbic acid. It is a conjugate acid of a 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate.


The molecule <smiles>CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)C5=CN=CN=C5</smiles> is a member of the class of imidazoquinolines that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a pyrimidin-5-yl group. It is a member of pyrimidines, a nitrile, an imidazoquinoline and a member of ureas.


The molecule <smiles>C12=C(CC(C3=C(C=C(C(=C3)O)O)CCN(C1)C)=O)C=CC(=C2OC)OC</smiles> <smiles>C12=C(CC(C3=C(C=C(C(=C3)O)O)CCN(C1)C)=O)C=CC(=C2OC)OC</smiles> is vaillantine. It is also related to or classified as aromatic ether , organic heterotetracyclic compound , dibenzazecine alkaloid , cyclic ketone , tertiary amino compound , cyclic acetal .


The molecule <smiles>CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl</smiles> is a dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine which is substituted by chlorine at position 3 and in which the hydrogen attached to the nitrogen is replaced by a 3-(dimethylamino)propyl group. One of the more sedating tricyclic antidepressants, it is used as the hydrochloride salt for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has a role as a serotonergic antagonist, a serotonergic drug, a serotonin uptake inhibitor, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an antidepressant and an anticoronaviral agent. It derives from an imipramine. It is a conjugate base of a clomipramine(1+).


The molecule <smiles>Clc1cccc(Cl)c1NC1=NCCN1</smiles> <smiles>Clc1cccc(Cl)c1NC1=NCCN1</smiles> is A clonidine that is 4,5-dihydro-1H-imidazol-2-amine in which one of the amino hydrogens is replaced by a 2,6-dichlorophenyl group.  It is also related to or classified as imidazoline  . It is also related to or classified as clonidine .


The molecule <smiles>C[NH+](C)C(CCC1=NC=C(N1)C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is an amino acid zwitterion obtained by transfer of protons from the amino to the carboxy groups of 2-[3-carboxy-3-(dimethylamino)propyl]-L-histidine. It is a tautomer of a 2-[3-carboxy-3-(dimethylamino)propyl]-L-histidine.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N</smiles> is a dipeptide that is the N-(L-alpha-aspartyl) derivative of L-isoleucine. It has a role as a human urinary metabolite. It derives from a L-aspartic acid and a L-isoleucine.


The molecule <smiles>NC(=N)Nc1ccc(cc1)C(O)=O</smiles> <smiles>NC(=N)Nc1ccc(cc1)C(O)=O</smiles> is benzoic acid substituted at the para position by a guanidino group. It is also related to or classified as benzoic acids , guanidines .


The molecule <smiles>N12[C@](C3=C(CC1)C=C(C(=C3)O)O)(CC4=C(C2)C(=C(C=C4)OC)O)[H]</smiles> <smiles>N12[C@](C3=C(CC1)C=C(C(=C3)O)O)(CC4=C(C2)C(=C(C=C4)OC)O)[H]</smiles> is (S)-3-O-demethylscoulerine. It is also related to or classified as berberine alkaloid , organic heterotetracyclic compound .


The molecule <smiles>C=1C=CC(=CC1)C(=O)OCC</smiles> <smiles>C=1C=CC(=CC1)C(=O)OCC</smiles> is A benzoate ester obtained by condensation of benzoic acid and ethanol. It is a volatile oil component found in ripe kiwifruit, cranberry juice, and palm kernel oil. It has the role of volatile oil component . It has the role of flavouring agent . It has the role of fragrance . It is also related to or classified as ethyl ester  . It is also related to or classified as benzoate ester .


The molecule <smiles>c1cc2cc3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3</smiles> <smiles>c1cc2cc3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3</smiles> is porphyrin. It has the role of metabolite . It is also related to or classified as porphyrins  . It is also related to or classified as tetrapyrrole fundamental parent .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O</smiles> is a peptide and carboxamide that is L-leucyl-L-phenylalaninamide, L-Leu-L-Phe-NH2, which has been acylated on the N-terminus by a Phe-Phe hydroxyethylene dipeptide isotere, 2R-benzyl-5S-tert-butoxycarbonylamino-4R-hydroxy-6-phenylhexanoic acid. Compounds based on the structure of L-685,458 are potent inhibitors of gamma-secretase, which mediates the final catalytic step that generates the amyloid beta-peptide (Abeta), which assembles into the neurotoxic aggregates in the brains of sufferers of Alzheimer's disease. It has a role as a peptidomimetic and an EC 3.4.23.46 (memapsin 2) inhibitor. It is a secondary alcohol, a peptide, a carbamate ester and a monocarboxylic acid amide. It contains a tert-butoxycarbonyl group.


The molecule <smiles>CCCCCCCCCCCCCCCC([C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[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)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 a hydroxyphthioceranoic acid (an octamethyl-branched dextrogyre C32 long chain where the stereochemistry at all methyl branches is L). It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.


The molecule <smiles>C1=2NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C(=C5CCC(=O)[O-])CC(=O)[O-])C(=C4CC(=O)[O-])CCC(=O)[O-])C(=C3CC(=O)[O-])CCC(=O)[O-])=C(C2CC(=O)[O-])CCC(=O)[O-]</smiles> <smiles>C1=2NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C(=C5CCC(=O)[O-])CC(=O)[O-])C(=C4CC(=O)[O-])CCC(=O)[O-])C(=C3CC(=O)[O-])CCC(=O)[O-])=C(C2CC(=O)[O-])CCC(=O)[O-]</smiles> is A cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of uroporphyrin III; major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>COC1=CC=C2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CC[NH+]3C)[C@H]1O5</smiles> <smiles>COC1=CC=C2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CC[NH+]3C)[C@H]1O5</smiles> is the trialkylammonium ion resulting from the protonation of the amino group of oripavine; Major species at pH 7.3. It is a conjugate acid of oripavine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1[C@H]([C@H]([C@](O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4=CC=CC=C4</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of N-[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]-L-alanine with the hydroxy group of 2-ethylbutan-1-ol. A broad-spectrum antiviral prodrug with potent in vitro antiviral activity against a diverse panel of RNA viruses such as Ebola virus, MERS-CoV and SARS-CoV. It is currently in Phase III clinical trials for the treatment of Covid-19 in adults. It has a role as an antiviral drug, a prodrug and an anticoronaviral agent. It is a carboxylic ester, a pyrrolotriazine, a nitrile, a phosphoramidate ester, a C-nucleoside and an aromatic amine. It derives from a GS-441524.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of an N-acetyl-beta-neuraminyl residue attached to the galactose residue of N-acetyllactosamine via an alpha-(2->6)-linkage. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O</smiles> is A 2'-deoxyribonucleoside 5'-triphosphate(4-) obtained by deprotonation of the four triphosphate OH groups of dTTP; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as 2'-deoxyribonucleoside 5'-triphosphate(4-)  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4)CO</smiles> is Allivicin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1(CC(/C(/[C@H]1C/C=C\CCCC([O-])=O)=C/C=C/CCCCC)=O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-]</smiles> <smiles>C1(CC(/C(/[C@H]1C/C=C\CCCC([O-])=O)=C/C=C/CCCCC)=O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-]</smiles> is A prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of 15-deoxy-Delta(12,14)-prostaglandin J2-S-glutathione conjugate; major species at pH 7.3. Its functional parent is 15-deoxy-Delta(12,14)-prostaglandin J2(1-) . It is also related to or classified as prostanoid anion .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O)O[C@@H]2CO)[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](NC(C)=O)[C@@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of alpha-L-fucopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is alpha-L-fucose . Its functional parent is N-acetyl-alpha-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide , glycosylglucose derivative .


The molecule <smiles>C[C@@H](COc1ccccc1Cc1ccccc1)N1CCCCC1</smiles> <smiles>C[C@@H](COc1ccccc1Cc1ccccc1)N1CCCCC1</smiles> is A 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine that has S configuration. The racemate comprising equimolar amounts of (R)- and (S)-benproperine is used as a cough suppressant. It is also related to or classified as 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine  .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O</smiles> is an oligonucleotide comprising fifteen deoxythymidylic acid residues linked 5'->3'. It contains a dTMP 3'-end residue, a dTMP 5'-end residue and a thymidine 5'-monophosphate residue.


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a 3beta-sterol formed from lanosterol by reduction across the C-24-C-25 double bond. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-sterol and a tetracyclic triterpenoid. It derives from a lanosterol.


The molecule <smiles>C[C@@H]1\C=C(C=C)/C(=O)O[C@@H]2CCN(C)C\C=C(\COC(=O)[C@@]1(C)OC(C)=O)C2=O</smiles> <smiles>C[C@@H]1\C=C(C=C)/C(=O)O[C@@H]2CCN(C)C\C=C(\COC(=O)[C@@]1(C)OC(C)=O)C2=O</smiles> is Clivoline. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CCN(C[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)NC3CCCC3</smiles> <smiles>CCN(C[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)NC3CCCC3</smiles> is 1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-3-cyclopentyl-1-ethylurea. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CO</smiles> is an indolyl alcohol carrying a hydroxymethyl group at position 3. It is a constituent of the cruciferous vegetables and had anticancer activity. It has a role as a plant metabolite and an antineoplastic agent.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)C(=CC2=CC3=C(C(=O)N(C3=O)C4C(=O)NC(=O)CC4)C=C2)C(=O)/C=C/C5=CC(=C(C=C5)O)OC)O</smiles> is a dicarboximide that is thalidomide substituted at position 5 by an ethenyl group, which in turn is substituted by two feruloyl groups at position 2. The compound is a hybrid based on the structures of thalidomide and curcumin and has been found to exhibit cytotoxicity against human multiple myeloma cells. It has a role as an antineoplastic agent. It is an aromatic ether, a dicarboximide, an enone, a member of isoindoles, a member of piperidones, a polyphenol and a beta-diketone. It derives from a curcumin and a thalidomide.


The molecule <smiles>CN1C(=O)N(O)C(=O)C(C)(C1=O)C1=CCCCC1</smiles> <smiles>CN1C(=O)N(O)C(=O)C(C)(C1=O)C1=CCCCC1</smiles> is A member of the class of  barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by a cyclohex-1-en-1-yl group at position 5, a hydroxy group at position 1 and methyl groups at positions 3 and 5. It is also related to or classified as barbiturates  .


The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-38941. 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=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OCC)O</smiles> is a member of the class of monohydroxy-1,4-benzoquinones that is embelin in which the hydroxy group at position 5 is replaced by a ethoxy group. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an enol ether, a member of 1,4-benzoquinones and a member of monohydroxy-1,4-benzoquinones. It derives from an embelin.


The molecule <smiles>C[n+]1ccc(cc1)-c1c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc([nH]2)c(-c2cc[n+](C)cc2)c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc1[nH]2</smiles> <smiles>C[n+]1ccc(cc1)-c1c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc([nH]2)c(-c2cc[n+](C)cc2)c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc1[nH]2</smiles> is an organic cation that is porphyrin bearing four 1-methylpyridinium-4-yl groups at the 5-, 10-, 15- and 20-positions. It has the role of antineoplastic agent . It has the role of photosensitizing agent . It has the role of angiogenesis inhibitor . It has the role of EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor . It is also related to or classified as organic cation .


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specifed as lauroyl. It is a triacyl-sn-glycerol and a dodecanoate ester. It derives from an oleic acid and a dodecanoic acid.


The molecule <smiles>CC1C(NC(=O)N1)CCCCCC(=O)O</smiles> is a hexanoic acid having a 5-methyl-2-oxoimidazolidin-4-yl group at the 6-position. It has a role as an Escherichia coli metabolite. It is a monocarboxylic acid, a member of ureas and an imidazolidinone. It derives from a hexanoic acid. It is a conjugate acid of a dethiobiotin(1-) and a (4R,5S)-dethiobiotin(1-).


The molecule <smiles>S1SSSSSSS1</smiles> <smiles>S1SSSSSSS1</smiles> is A homomonocyclic compound composed of eight sulfur atoms. It has been isolated from Ganoderma lucidum, a mushroom commonly used in Chinese medicine. It has the role of fungal metabolite . It has the role of bacterial metabolite . It is also related to or classified as elemental sulfur , homomonocyclic compound .


The molecule <smiles>C(CNC(N)=[NH2+])CS(=O)(=O)[O-]</smiles> <smiles>C(CNC(N)=[NH2+])CS(=O)(=O)[O-]</smiles> is zwitterionic form of 3-guanidinopropane sulfonic acid arising from transfer of a proton from the sulfo to the guanidino group; major species at pH 7.3. It is also related to or classified as zwitterion  .


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


The molecule <smiles>C[C@H](COc1ccccc1Cc1ccccc1)N1CCCCC1</smiles> <smiles>C[C@H](COc1ccccc1Cc1ccccc1)N1CCCCC1</smiles> is A 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine that has R configuration. The racemate comprising equimolar amounts of (R)- and (S)-benproperine is used as a cough suppressant. It is also related to or classified as 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine  .


The molecule <smiles>C([C@@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O</smiles> is the L-enantiomer of iditol. It has a role as a fungal metabolite and a human metabolite. It is an enantiomer of a D-iditol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>ClC1=C(O)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H](C=C([C@H](CC(N(C1=C2)[C@H]4O[C@H]([C@H](OC(=O)N)[C@H]([C@@H]4O)O)COC(=O)C)=O)OC(=O)NC)C)C)C3)=O)C</smiles> <smiles>ClC1=C(O)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H](C=C([C@H](CC(N(C1=C2)[C@H]4O[C@H]([C@H](OC(=O)N)[C@H]([C@@H]4O)O)COC(=O)C)=O)OC(=O)NC)C)C)C3)=O)C</smiles> is Ansacarbamitocin B1. It is also related to or classified as O-acyl carbohydrate , fatty acid derivative .


The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1CC3=COC=N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> <smiles>C1[C@@H]2C([C@@H](N2)CN1CC3=COC=N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(1S,5R)-3-(4-oxazolylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>[O-]C(=O)CC[C@H](C)[NH3+]</smiles> <smiles>[O-]C(=O)CC[C@H](C)[NH3+]</smiles> is major species at pH 7.3. Published in DOI:10.1039/C6CY01625A. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is clindamycin phosphate. Its functional parent is clindamycin . It is also related to or classified as amino sugar phosphate .


The molecule <smiles>C1CCC(CC1)N2C=NC3=C(N=C(N=C32)OC4=CC=CC5=CC=CC=C54)NC6=CC=C(C=C6)N7CCOCC7</smiles> is a member of the class of purines that is purine substituted at C-2 by a 1-naphthyloxy group, at C-4 by a 4-morpholinophenylamino group, and at N-9 by a cyclohexyl group. It has a role as an osteogenesis regulator and a SMO receptor agonist. It is a member of purines, a member of morpholines, an aromatic ether and a secondary amino compound. It derives from a hydride of a 9H-purine.


The molecule <smiles>CC[C@@H](CO)O</smiles> is a butane-1,2-diol of S-configuration. It is an enantiomer of a (R)-butane-1,2-diol. It derives from a hydride of a butane.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4</smiles> is 1-[[(3R,9S,10R)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]3OP([O-])(=O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]3OP([O-])(=O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of ADP-alpha-D-ribose 1'',2''-cyclic phosphate; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C1C=CN=C1</smiles> <smiles>C1C=CN=C1</smiles> is that one of the three tautomers of pyrrole which has the double bonds at positions 1 and 4. It is also related to or classified as pyrrole  .


The molecule <smiles>O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O)NC(=O)C)O[C@H](C)C(=O)N[C@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)N)C</smiles> <smiles>O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O)NC(=O)C)O[C@H](C)C(=O)N[C@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)N)C</smiles> is conjugate base of muramyl dipeptide. Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CC2=CC(=CN=C2C(=C1)O)O</smiles> is a dihydroxyquinoline that is quinoline substituted by hydroxy groups at positions 3 and 8. Isolated from the centipede Scolopendra subspinipes, it exhibits cytotoxic activity against human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a quinoline alkaloid, a member of quinolines and a dihydroxyquinoline.


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


The molecule <smiles>CCOC1=CC=C(C=C1)[Si](C)(C)CCCC2=CC(=C(C=C2)F)OC3=CC=CC=C3</smiles> is an organosilicon compound that is dimethylsilane in which one of the hydrogens attached to the silicon is replaced by a 4-ethoxyphenyl group, while the other is replaced by a 3-(4-fluoro-3-phenoxyphenyl)propyl group. It is an insecticide used to control soil-borne insects. It has a role as a pyrethroid ether insecticide. It is an organofluorine compound, an organosilicon compound and an aromatic ether. It derives from a 4-(trimethylsilyl)phenol.


The molecule <smiles>[H+].OS([O-])(=O)=O.COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl</smiles> <smiles>[H+].OS([O-])(=O)=O.COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl</smiles> is clopidogrel sulfate. It has the role of anticoagulant . It has the role of platelet aggregation inhibitor . It has the role of P2Y12 receptor antagonist . It is also related to or classified as azaheterocycle sulfate salt , organoammonium sulfate salt .


The molecule <smiles>OSS[O-]</smiles> <smiles>OSS[O-]</smiles> is disulfanediolate(1-). It is a conjugate acid of disulfanediolate(2-) . It is also related to or classified as sulfur oxoanion , inorganic disulfide .


The molecule <smiles>CC(C)(C)OC(=O)CC[C@]12[C@H](C3=CC=CC=C3CN(C1=O)CC=C)OC(=N2)C4=CC=C(C=C4)OCCCO</smiles> <smiles>CC(C)(C)OC(=O)CC[C@]12[C@H](C3=CC=CC=C3CN(C1=O)CC=C)OC(=N2)C4=CC=C(C=C4)OCCCO</smiles> is 3-[(3aS,10bS)-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-5-prop-2-enyl-6,10b-dihydrooxazolo[4,5-d][2]benzazepin-3a-yl]propanoic acid tert-butyl ester. It is also related to or classified as tert-butyl ester  . It is also related to or classified as benzazepine  .


The molecule <smiles>CC(C)(C)OC(=O)CC[C@@]1([C@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3)C(=O)N</smiles> <smiles>CC(C)(C)OC(=O)CC[C@@]1([C@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3)C(=O)N</smiles> is 3-[(4R,5R)-4-carbamoyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-oxazol-4-yl]propanoic acid tert-butyl ester. Its functional parent is alpha-amino acid . It is also related to or classified as tert-butyl ester  . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(CO)(CO)[NH3+]</smiles> <smiles>C(CO)(CO)[NH3+]</smiles> is major species at pH 7.3. Conjugated acid of CHEBI:45674. Published in DOI:10.1016/S1381-1177(00)00111-9. It is also related to or classified as two-alkyl ammonium ion  .


The molecule <smiles>CCCSC1=NC(=CC2=CC=CS2)C(=O)N1C3=CC(=C(C=C3)F)Cl</smiles> <smiles>CCCSC1=NC(=CC2=CC=CS2)C(=O)N1C3=CC(=C(C=C3)F)Cl</smiles> is 3-(3-chloro-4-fluorophenyl)-2-(propylthio)-5-(thiophen-2-ylmethylidene)-4-imidazolone. 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]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3CCCCC3)NC(=O)CNC(=O)[C@H](C)NC(=O)C4(CC5=CC=CC=C5C4)NC(=O)CN)O</smiles> is a fifteen-membered glycopeptide comprising glycyl, 2-aminoindane-2-formyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C(=C(C2=O)O)C3=CC=C(C=C3)O)O)O</smiles> is a member of the class of dihydroxy-1,4-benzoquinones that is 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione which is substituted by a 4-hydroxyphenyl group at positions 3 and 6. It is a mushroom pigment isolated from several fungi species and acts as a smooth muscle stimulant, and exhibits anticoagulant, antibacterial and antineoplastic properties. It has a role as a fungal metabolite, an EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor, a biological pigment, an anticoagulant, an apoptosis inducer, an antineoplastic agent and an antibacterial agent. It is a member of dihydroxy-1,4-benzoquinones and a polyphenol. It is a conjugate acid of an atromentin(1-).


The molecule <smiles>COC1=CC(=O)C(=CNNC(=O)C2=CC=CC=N2)C=C1</smiles> <smiles>COC1=CC(=O)C(=CNNC(=O)C2=CC=CC=N2)C=C1</smiles> is N'-[(4-methoxy-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-pyridinecarbohydrazide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>[C@H]1([C@@H]([C@H](CO[C@H]1C/C(=C/C(OCCCCCCCCC(NC=2C(NC=3C2SSC3)=O)=O)=O)/C)C/C=C/[C@H]([C@H](C)O)C)O)O</smiles> <smiles>[C@H]1([C@@H]([C@H](CO[C@H]1C/C(=C/C(OCCCCCCCCC(NC=2C(NC=3C2SSC3)=O)=O)=O)/C)C/C=C/[C@H]([C@H](C)O)C)O)O</smiles> is pseudomonic acid C--holothin. It is also related to or classified as lactam  .  It is also related to or classified as enoate ester  . It is also related to or classified as organosulfur heterocyclic compound .


The molecule <smiles>O[C@H]1[C@H](O)[C@H](O[C@H]([C@@H]1O)OCC=2C(O[C@@]([C@H]([C@@]3(O)CC[C@]4([C@@]5(C[C@H]([C@]6(CC=CC(=O)[C@@]6([C@]5(CC[C@@]43C)[H])C)O)O)[H])[H])C)(CC2C)[H])=O)CO</smiles> <smiles>O[C@H]1[C@H](O)[C@H](O[C@H]([C@@H]1O)OCC=2C(O[C@@]([C@H]([C@@]3(O)CC[C@]4([C@@]5(C[C@H]([C@]6(CC=CC(=O)[C@@]6([C@]5(CC[C@@]43C)[H])C)O)O)[H])[H])C)(CC2C)[H])=O)CO</smiles> is 5alpha,6beta,17alpha-trihydroxywithanolide 27-O-beta-D-glucoside. It is also related to or classified as delta-lactone  . It is also related to or classified as sterol 27-beta-D-glucosides  .  It is also related to or classified as secondary alcohol  .   It is also related to or classified as enone  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as 17alpha-hydroxy steroid , 6beta-hydroxy steroid , 5alpha-hydroxy steroid , monosaccharide derivative .


The molecule <smiles>CCC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(CC)C(=O)C3=CC(=CC=C3)F</smiles> <smiles>CCC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(CC)C(=O)C3=CC(=CC=C3)F</smiles> is N-ethyl-3-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]benzamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>Cc1ncc(C[n+]2csc(CCOP([O-])([O-])=O)c2C)c(N)n1</smiles> <smiles>Cc1ncc(C[n+]2csc(CCOP([O-])([O-])=O)c2C)c(N)n1</smiles> is an organophosphate oxoanion that is the conjugate base of thiamine(1+) monophosphate(1-), arising from the deprotonation of the phosphate group. Major microspecies at pH 7.3. It has the role of human metabolite . It is also related to or classified as thiamine phosphate , vitamin B1 , organophosphate oxoanion .


The molecule <smiles>C1=CC(=C(C2=C1NC=C2O)Cl)Br</smiles> is a member of the class of hydroxyindoles that is indoxyl carrying additional chloro and bromo substituents at positions 4 and 5 respectively. It has a role as a chromogenic compound. It is a bromoindole, a member of hydroxyindoles, a chloroindole and a heteroaryl hydroxy compound. It derives from an indoxyl.


The molecule <smiles>C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2</smiles> is a mancude organic heterotricyclic parent that consists of a seven-membered nitrogen hetrocycle fused with two benzene rings. It has a role as a marine xenobiotic metabolite. It is a mancude organic heterotricyclic parent and a dibenzoazepine.


The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3C(=O)C4=NC=CN=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3C(=O)C4=NC=CN=C4)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2R,3R)-2-(hydroxymethyl)-1-[oxo(2-pyrazinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[O+]1=C[C@H](O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>[O+]1=C[C@H](O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> is major species at pH 7.3. Its functional parent is ADP-D-ribose(2-) . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[H]C(=O)NC1C(O)C(O)C(OC1C)OC2C(O)C(NC(=O)C)C(OCCCCCN)OC2CO</smiles> <smiles>[H]C(=O)NC1C(O)C(O)C(OC1C)OC2C(O)C(NC(=O)C)C(OCCCCCN)OC2CO</smiles> is an amino disaccharide that is 4,6-dideoxy-4-formamido-beta-D-glucopyranose linked 1->4 to a 5-aminopentyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside residue. It has the role of epitope .    It is also related to or classified as N-formylderivative  . It is also related to or classified as acetamides , amino disaccharide , primary amino compound .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)[O-])NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CC(=O)[O-])[NH3+]</smiles> is dizwitterionic form of Ile(5)-angiotensin II (1-7) having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is a tautomer of an Ile(5)-angiotensin II (1-7).


The molecule <smiles>[H+].[H+].[H+].[H+].CN1CCN(CC1)C2=NC3=C(N4C2=CC=C4)C=CC(=C3)C(F)(F)F.C(=C\\C(=O)[O-])\\C(=O)[O-].C(=C\\C(=O)[O-])\\C(=O)[O-]</smiles> is a maleate salt that is the dimaleate salt of 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline. A 5-hydroxytryptamine receptor 1B (5-HT1B) full agonist, 10-fold selective over 5-HT1A and 1000-fold selective over 5-HT2C receptors. Centrally active following systemic administration. It has a role as a serotonergic agonist and a prodrug. It contains a 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline.


The molecule <smiles>C1[C@@H]2[C@H]([C@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> <smiles>C1[C@@H]2[C@H]([C@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6S,7R,8S)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=C(C=C1)P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1</smiles> <smiles>C1=CC=C(C=C1)P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A member of the class of phosphoranes that is phosphorane in which all 5 hydrogen's are replaced by phenyl groups.  It is also related to or classified as phosphoranes  . It is also related to or classified as benzenes .


The molecule <smiles>C=CC[NH+]1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O</smiles> is an ammonium ion resulting from the protonation of the nitrogen of naloxone. It is a conjugate acid of a naloxone.


The molecule <smiles>CC(=C[C@@H]1[C@H](C1(C)C)C=O)C</smiles> is an aldehyde resulting from the formal oxidation of the hydroxy group of (R,R)-chrysanthemol. It is an aliphatic aldehyde, a member of cyclopropanes, an olefinic compound and a monoterpenoid. It derives from a (R,R)-chrysanthemol.


The molecule <smiles>CC(Cl)=O</smiles> <smiles>CC(Cl)=O</smiles> is acetyl chloride. Its functional parent is acetic acid . It is also related to or classified as acyl chloride .


The molecule <smiles>COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl</smiles> <smiles>COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl</smiles> is A thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group, the methylene hydrogen of which is replaced by a  methoxycarbonyl group (the S enantiomer). A P2Y12 receptor antagonist, it is used to inhibit blood clots and prevent heart attacks. It has the role of anticoagulant . It has the role of platelet aggregation inhibitor . It has the role of P2Y12 receptor antagonist . Its functional parent is ticlopidine . It is also related to or classified as methyl ester  . It is also related to or classified as thienopyridine , monochlorobenzenes .


The molecule <smiles>C[C@@H](C(=O)O)Cl</smiles> is a monocarboxylic acid that is propanoic acid substituted at position 2 by a chloro group (the S-enantiomer). It has a role as a neurotoxin. It is a monocarboxylic acid and a chlorocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a (S)-2-chloropropanoate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O</smiles> is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as octadecyl. It is a conjugate acid of a 1-octadecylglycerone 3-phosphate(2-).


The molecule <smiles>C=1C=CC(=CC1)C(=O)OCCCC</smiles> <smiles>C=1C=CC(=CC1)C(=O)OCCCC</smiles> is A benzoate ester obtained by condensation of benzoic acid and butanol. It is used as a perfume ingredient and as a solvent for cellulose ether, a dye carrier for textiles. It has the role of fragrance . It has the role of antimicrobial food preservative . It has the role of plant metabolite . It is also related to or classified as benzoate ester .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CSC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CSC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-(methylsulfanyl)acetyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>COC(=O)CCCCCCC(=O)NN=CC1=CC=CC=C1Cl</smiles> <smiles>COC(=O)CCCCCCC(=O)NN=CC1=CC=CC=C1Cl</smiles> is 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-8-oxooctanoic acid methyl ester. It is also related to or classified as organochlorine compound  .


The molecule <smiles>[H][C@]12SC(C)(C)C(N1C(=O)[C@H]2NC(=O)C1=CC(=CC=C1)C1=CC(=O)C2=CC=CC=C2O1)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)C(N1C(=O)[C@H]2NC(=O)C1=CC(=CC=C1)C1=CC(=O)C2=CC=CC=C2O1)C(O)=O</smiles> is A penicillin in which the substituent at position 6 of the penam ring is a [3-(4-oxo-4H-chromen-2-yl)benzoyl]nitrilo group. It has the role of antibacterial agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as penicillin  .  It is also related to or classified as flavones  . It is also related to or classified as benzenes .


The molecule <smiles>Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(CCC([O-])=O)c5C)c(C=C)c4C)c(C=C)c3C</smiles> <smiles>Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(CCC([O-])=O)c5C)c(C=C)c4C)c(C=C)c3C</smiles> is dicarboxylate anion of protoporphyrinogen. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>C1[C@H]([C@@H]([C@H](C1=O)CCCCCCC(=O)[O-])/C=C/[C@H](CCCCCO)O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 20-hydroxyprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a prostaglandin E1(1-). It is a conjugate base of a 20-hydroxyprostaglandin E1.