The molecule <smiles>C=1(C=CC(OS([O-])(=O)=O)=CC1)C</smiles> <smiles>C=1(C=CC(OS([O-])(=O)=O)=CC1)C</smiles> is A phenyl sulfate oxoanion that is the conjugate base of p-cresol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has the role of uremic toxin . It has the role of human metabolite . It has the role of gut flora metabolite . It is also related to or classified as phenyl sulfate oxoanion  .


The molecule <smiles>CC[NH3+].C(=O)[O-]</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of formic acid and ethylamine. It contains a formate and an ethylaminium.


The molecule <smiles>C1=CC(=C(C=C1[C@@H]2[C@@H](C(=O)C3=C(O2)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a flavanone glycoside that consists of fustin attached to a beta-D-galactosyl moiety at position 3 via a glycosidic linkage. It is a beta-D-galactoside, a monosaccharide derivative, a member of 3'-hydroxyflavanones, a trihydroxyflavanone, a flavanone glycoside and a member of 4'-hydroxyflavanones. It derives from a fustin.


The molecule <smiles>COc1cccc2[nH]cc(CC(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=NOS(O)(=O)=O)c12</smiles> <smiles>COc1cccc2[nH]cc(CC(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=NOS(O)(=O)=O)c12</smiles> is an  indolylmethylglucosinolic acid that is glucobrassicin bearing a methoxy substituent at position 4 on the indole ring. Its functional parent is glucobrassicin . It is a conjugate acid of 4-methoxyglucobrassicin(1-) . It is also related to or classified as indolyl carbohydrate , indolylmethylglucosinolic acid .


The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](C)N)O</smiles> is a tetrapeptide composed of L-alanine, L-threonine, L-alanine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-threonine and a L-proline.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)OS(=O)(=O)O</smiles> is an oligosaccharide sulfate that is 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc in which the hydroxy group at position 4 of the 2-acetamido-beta-D-galactopyranose moiety has been converted into the corresponding hydrogen sulfate derivative. It is a member of acetamides, an amino disaccharide, an enol, a monocarboxylic acid and an oligosaccharide sulfate. It derives from a Delta(4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc4S.


The molecule <smiles>C1=C(C(=CC2=C1C([NH2+]CC2)CC3=CC=C(C(=C3)O)OC)OC)O</smiles> <smiles>C1=C(C(=CC2=C1C([NH2+]CC2)CC3=CC=C(C(=C3)O)OC)OC)O</smiles> is major species at pH 7.3. It is a conjugate acid of norreticuline . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>CCO[C@H]1[C@]23CCC[C@@]([C@@H]2CCC4=CC(=C(C=C34)O)C(C)C)(CO1)C</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic ether and a tetracyclic diterpenoid.


The molecule <smiles>N=1C=C(C=CC1)C=O</smiles> <smiles>N=1C=C(C=CC1)C=O</smiles> is A pyridinecarbaldehyde that is pyridine substituted by a formyl group at position 3. It is also related to or classified as pyridinecarbaldehyde .


The molecule <smiles>CSC1=CC=C(C=C1)C2=CC3=C(S2)C(=NC=N3)SCC(=O)O</smiles> is a thienopyrimidine that is thieno[3,2-d]pyrimidine which is substituted by a (carboxymethyl)sulfanediyl group at position 4 and by a 4-(methylsulfanyl)phenyl group at position 6. It is a STK17B kinase inhibitor. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a thienopyrimidine, an aryl sulfide, a monocarboxylic acid and a sulfur-containing carboxylic acid.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC12OC1(C)C(=O)c1ccccc1C2=O</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC12OC1(C)C(=O)c1ccccc1C2=O</smiles> is vitamin K epoxide. It has the role of mouse metabolite .  It is also related to or classified as epoxide  . It is also related to or classified as phytylnaphthoquinone .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A trehalose in which one of the glucose residues has alpha-configuration at the anomeric carbon, while the other has alpha-configuration. It is also related to or classified as alpha-D-glucoside  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as trehalose  .


The molecule <smiles>CC(CCl)Cl</smiles> is a racemate comprising equimolar amounts of (R)- and (S)-1,2-dichloropropane. It is used as a fumigant to control nematodes in soil and insects in stored grain. It has a role as a fumigant insecticide, an agrochemical, a carcinogenic agent and a polar aprotic solvent. It contains a (R)-1,2-dichloropropane and a (S)-1,2-dichloropropane.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol where both acyl groups are specified as octadecanoyl. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 36:0. It derives from an octadecanoic acid.


The molecule <smiles>OC(=O)C1=CN=C(O)N=C1O</smiles> <smiles>OC(=O)C1=CN=C(O)N=C1O</smiles> is A hydroxypyrimidine that is pyrimidine-2,4-diol carrying a carboxy group at position 5. It is also related to or classified as pyrimidinemonocarboxylic acid , hydroxypyrimidine .


The molecule <smiles>O=C1OCC2=C[C@H]3OC([C@@]4([C@H]3[C@@]([C@H]2C1)([C@H](O)C=C4)C)C)=O</smiles> <smiles>O=C1OCC2=C[C@H]3OC([C@@]4([C@H]3[C@@]([C@H]2C1)([C@H](O)C=C4)C)C)=O</smiles> is Asperolide E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6C(CCC([O-])=O)=C(C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> <smiles>CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6C(CCC([O-])=O)=C(C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of protochlorophyllide, arising from deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). 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>OS([O-])=O</smiles> <smiles>OS([O-])=O</smiles> is hydrogensulfite. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of sulfite . It is also related to or classified as sulfur oxoanion .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CCC=2C=CC=CC2)O)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CCC=2C=CC=CC2)O)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having an 6-O-(3-phenylpropanoyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen; a C6"-modified alpha-GalCer derivative. It has the role of epitope . Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>CS([O-])(=O)=O.[H][C@]1(C[C@]2([H])CC[C@]([H])(C1)[NH+]2C)OC(c1ccccc1)c1ccccc1</smiles> <smiles>CS([O-])(=O)=O.[H][C@]1(C[C@]2([H])CC[C@]([H])(C1)[NH+]2C)OC(c1ccccc1)c1ccccc1</smiles> is the methanesulfonate salt of benzatropine. An acetylcholine receptor antagonist, it is used in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments. It has the role of anticoronaviral agent . It has the role of antiparkinson drug . It has the role of parasympatholytic . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>CC(C)(C)[NH2+]CC(O)COc1cccc2C(=O)CCCc12</smiles> <smiles>CC(C)(C)[NH2+]CC(O)COc1cccc2C(=O)CCCc12</smiles> is conjugate acid of (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one. It is a conjugate acid of (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C1CN2C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5C3=CCC(=O)N5C6=CC=CC=C46</smiles> is a monoterpenoid indole alkaloid with formula C21H22N2O2, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite and an antineoplastic agent. It is a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a delta-lactam, a tertiary amino compound, an olefinic compound and a primary alcohol.


The molecule <smiles>C[N+](C)(C)CCC([O-])=O</smiles> <smiles>C[N+](C)(C)CCC([O-])=O</smiles> is A beta-alanine derivative arising from quaternisation of the nitrogen of beta-alanine with three methyl groups and removal of the proton attached to the carboxy group. It is an osmoprotective compound accumulated by most members of the highly stress-tolerant Plumbaginaceae family. It has the role of plant metabolite . It is also related to or classified as beta-alanine derivative , amino-acid betaine .


The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H](CCC2)C)C)C(=CCO)C</smiles> <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H](CCC2)C)C)C(=CCO)C</smiles> is Carneic acid J. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C1(C(NC(C1=O)=O)CC=2C=CC(=CC2)O)(C)C</smiles> <smiles>C1(C(NC(C1=O)=O)CC=2C=CC(=CC2)O)(C)C</smiles> is A member of the class of pyrrolidin-2-ones that is pyrrolidine-2,3-dione which is substituted by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a biologically active redox cofactor used by Mycobacterium smegmatis carveol dehydrogenase in the oxidation of carveol. It has the role of cofactor . It has the role of bacterial metabolite . It is also related to or classified as phenols  . It is also related to or classified as pyrrolidin-2-ones  .


The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O</smiles> <smiles>C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of glycosmisic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CN(C)CCO</smiles> <smiles>CN(C)CCO</smiles> is A  tertiary amine that is ethanolamine having two N-methyl substituents. It has the role of radical scavenger . It has the role of curing agent .  It is also related to or classified as tertiary amine  . It is also related to or classified as ethanolamines .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC=O</smiles> is an N-acyl-L-phenylalanine that is L-phenylalanine in which one of the hydrogens of the amino group has been replaced by a formyl group. It is a conjugate acid of a N-formyl-L-phenylalaninate.


The molecule <smiles>COc1ccc(CC2NCCc3cc(OC)c(O)cc23)cc1O</smiles> <smiles>COc1ccc(CC2NCCc3cc(OC)c(O)cc23)cc1O</smiles> is norreticuline. It is also related to or classified as benzylisoquinoline alkaloid , isoquinolinol , benzyltetrahydroisoquinoline .


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


The molecule <smiles>C[C@H](CCC(=C)C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C</smiles> is a triterpene glycoside that is lanost-8-ene substituted by hydroxy groups at positions 25 and 28, a methylidene group at position 24 and a beta-D-glucopyranosyloxy group at position 3. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has a role as an EC 3.4.21.1 (chymotrypsin) inhibitor and a plant metabolite. It is a triterpenoid saponin, a tetracyclic triterpenoid, a tertiary alcohol, a beta-D-glucoside and a primary alcohol.


The molecule <smiles>Cc1ncc2C(=O)OCc2c1O</smiles> <smiles>Cc1ncc2C(=O)OCc2c1O</smiles> is A furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6. It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . Its functional parent is 5-pyridoxic acid . It is also related to or classified as lactone  . It is also related to or classified as phenols  . It is also related to or classified as furopyridine .


The molecule <smiles>C1=CC=C(C=C1)C/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-phenyl-N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is an aralkylglucosinolic acid and a member of benzenes. It derives from a (Z)-desulfoglucotropeolin and a desulfoglucotropeolin. It is a conjugate acid of a glucotropeolin(1-).


The molecule <smiles>C1=CC=C(C(=C1)C(=O)NC(=S)NC2=NC=CC=N2)Cl</smiles> <smiles>C1=CC=C(C(=C1)C(=O)NC(=S)NC2=NC=CC=N2)Cl</smiles> is 2-chloro-N-[(2-pyrimidinylamino)-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CCC=2C=CC=CC2)O)O)O)C[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CCC=2C=CC=CC2)O)O)O)C[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycodihydroceramide having a 6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen; a C6"-modified alpha-GalCer derivative. It has the role of epitope . Its functional parent is alpha-D-galactose . It is also related to or classified as glycodihydroceramide  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)[O-])OC)CO)O)O)O)O)O</smiles> is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylvitexin 2''-O-alpha-L-rhamnoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-O-methylvitexin 2''-O-alpha-L-rhamnoside.


The molecule <smiles>CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A hydroxypiperidine that is duvoglustat in which the amino hydrogen is replaced by a methyl group. It is an inhibitor of alpha-glucosidase, an agonist of the glucose sensor SGLT3 and exhibits anti-HIV activity. It has the role of anti-HIV agent . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It has the role of plant metabolite . It has the role of cardioprotective agent . Its functional parent is duvoglustat . It is also related to or classified as piperidine alkaloid , hydroxypiperidine , tertiary amino compound .


The molecule <smiles>OC(=O)CNCC(O)=O</smiles> <smiles>OC(=O)CNCC(O)=O</smiles> is an amino dicarboxylic acid that is glycine in which one of the hydrogens attached to the nitrogen is substituted by a carboxymethyl group. It has the role of chelator . It is a conjugate acid of iminodiacetate . It is also related to or classified as glycine derivative , amino dicarboxylic acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>S([C@]1(NC(=O)[C@](O)(CC2=CC=CC=C2)NC1=O)CC3=CC=CC=C3)C</smiles> <smiles>S([C@]1(NC(=O)[C@](O)(CC2=CC=CC=C2)NC1=O)CC3=CC=CC=C3)C</smiles> is Pseuboydone C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=CC2=C(C3=C(C2=O)C(=O)C2=C(O)C=CC=C2C3=O)C(O)=C1</smiles> <smiles>CC1=CC2=C(C3=C(C2=O)C(=O)C2=C(O)C=CC=C2C3=O)C(O)=C1</smiles> is an organic heterotetracyclic compound that is 10,11-dihydro-5H-benzo[b]fluorene substituted by a methyl group at position 1, hydroxy groups at positions 4 and 9, and oxo groups at positions 5, 10 and 11. It has the role of bacterial metabolite . It is also related to or classified as polyphenol , organic heterotetracyclic compound , cyclic ketone .


The molecule <smiles>O1[C@H](CC2=CC3=CC(OC)=CC(=C3C(=C2C1)O)OC)C</smiles> <smiles>O1[C@H](CC2=CC3=CC(OC)=CC(=C3C(=C2C1)O)OC)C</smiles> is (3S)-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@](C)(Nc1ccc(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@]([H])(CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1N(C=O)c2c(N[C@@]1([H])C)nc(N)[nH]c2=O</smiles> <smiles>[H][C@](C)(Nc1ccc(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@]([H])(CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1N(C=O)c2c(N[C@@]1([H])C)nc(N)[nH]c2=O</smiles> is trianion of N(5)-formyl-5,6,7,8-tetrahydromethanopterin arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1[C@@H]([C@H](N1C[C@@H]([C@@H](C(=O)[O-])[NH2+]CC[C@@H](C(=O)[O-])O)O)C(=O)[O-])O</smiles> is a doubly-charged tricarboxylic acid anion arising from deprotonation of the carboxy groups and protonation of the amino group of 3-epi-3-hydroxymugineic acid. It is a conjugate base of a 3-epi-3-hydroxymugineic acid.


The molecule <smiles>C1C=C[C@H]([C@]2(C1=NC=3[C@@H](C=CCC3N2)C(=O)[O-])[H])C(=O)[O-]</smiles> <smiles>C1C=C[C@H]([C@]2(C1=NC=3[C@@H](C=CCC3N2)C(=O)[O-])[H])C(=O)[O-]</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


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


The molecule <smiles>CC[C@H](C)C(=O)O[C@@H]1CC[C@@]([C@]2([C@H]1[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)C[C@@H](C3=CC(=O)OC3)OC(=O)C)COC(=O)C)(CCl)O</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol.


The molecule <smiles>C1CS[C@H]2N1C(=O)C2</smiles> is compound comprising a beta-lactam ring fused to a saturated 5-membered ring containing one sulfur atom. It is a natural product fundamental parent and a member of penams.


The molecule <smiles>[H][C@@]1(O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A quercetin O-glucoside in which a glucofuranosyl residue is attached at position 3 of quercetin via a beta-glycosidic linkage. It has the role of metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as monosaccharide derivative , quercetin O-glucoside .


The molecule <smiles>O=C(O)[C@@H](N)CC=1C=C(C(=CC1)O)OC</smiles> <smiles>O=C(O)[C@@H](N)CC=1C=C(C(=CC1)O)OC</smiles> is A L-tyrosine derivative that is the 3-methoxy derivative of L-dopa. It has the role of human metabolite . Its functional parent is L-dopa . It is also related to or classified as monomethoxybenzene , L-tyrosine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>O[C@@H]1[C@H]([C@@H](O[C@H]2[C@@H]1O[C@](OC2)(C)C(=O)O)OCCCCCCSSCCCCCCO[C@H]3[C@@H]([C@H]([C@H]4O[C@](OC[C@H]4O3)(C)C(=O)O)O)O)O</smiles> <smiles>O[C@@H]1[C@H]([C@@H](O[C@H]2[C@@H]1O[C@](OC2)(C)C(=O)O)OCCCCCCSSCCCCCCO[C@H]3[C@@H]([C@H]([C@H]4O[C@](OC[C@H]4O3)(C)C(=O)O)O)O)O</smiles> is an oligosaccharide derivative consisting of two 4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy monosaccharide 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 also related to or classified as organic disulfide  . It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>O=C1O[C@@]2(NC=C(C2=O)[C@H]3CC=C(C(=O)O)CC3)C=C1C</smiles> <smiles>O=C1O[C@@]2(NC=C(C2=O)[C@H]3CC=C(C(=O)O)CC3)C=C1C</smiles> is Anthracophyllic acid. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


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


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCN</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCN</smiles> is an acyl-CoA that is the S-(beta-alanyl) derivative of coenzyme A. Its functional parent is beta-alanine . It is a conjugate acid of beta-alanyl-CoA(3-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO</smiles> is A nonaprenol that is hexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol substituted by 9 methyl groups at positions 3, 7, 11, 15, 19, 23, 27, 31 and 35 (the all-trans0stereoisomer). It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as nonaprenol .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3S,9S,10R)-16-[[cyclohexyl(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]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)CC(=O)C(O)=O</smiles> <smiles>[H]C(=O)[C@H](O)[C@@H](O)CC(=O)C(O)=O</smiles> is A hexuronic acid that results from hydrolytic ring cleavage of the hemiacetal group of 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid with subsequent tautomerisation of the resulting enol to the corresponding ketone. It is a conjugate acid of 5-dehydro-4-deoxy-D-glucuronate . It is also related to or classified as aldehyde  . It is also related to or classified as hexuronic acid .


The molecule <smiles>S(OC1=CC=C(C2OC3=C(C(=O)C2)C=CC(O)=C3OC)C=C1)(O)(=O)=O</smiles> <smiles>S(OC1=CC=C(C2OC3=C(C(=O)C2)C=CC(O)=C3OC)C=C1)(O)(=O)=O</smiles> is [4-(7-hydroxy-8-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCC(O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCC(O)CCCCCCCCCCC</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 12. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as tetracosanol .


The molecule <smiles>CC(O)CN</smiles> <smiles>CC(O)CN</smiles> is any  amino alcohol that is propan-2-ol substituted by an amino group at position 1. It has the role of Escherichia coli metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as amino alcohol .


The molecule <smiles>[C@H]([C@H]([C@@H]([C@H](/C=C/CCCCCC[C@@H](CCCCCC)O)O)O)O)(C(=O)[O-])[NH3+]</smiles> <smiles>[C@H]([C@H]([C@@H]([C@H](/C=C/CCCCCC[C@@H](CCCCCC)O)O)O)O)(C(=O)[O-])[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as alpha-amino-acid zwitterion  .


The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CCC5[C@@]4(CCC6C5CCC7[C@@]6(CCC(=O)C7)C)C</smiles> is a steroidal acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of any 3-oxo bile acid; major species at pH 7.3.


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@H]3[C@H]1CC[C@]4([C@H]3[C@](CCC4)(C[C@]2(C)O)C)C</smiles> is a tetracyclic diterpenoid, isolated from Streptomyces avermitilis host carrying the sclav_p0765 gene. It is a carbopolycyclic compound, a tertiary alcohol and a tetracyclic diterpenoid.


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)N)O)NC(C)=O)CCCCCCSSCCCCCCO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C)N)O)NC(C)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)N)O)NC(C)=O)CCCCCCSSCCCCCCO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C)N)O)NC(C)=O</smiles> is an oligosaccharide derivative consisting of two 2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyloxy ((2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-galactosyl) monosaccharide 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 also related to or classified as organic disulfide  . It is also related to or classified as oligosaccharide derivative .


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


The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/CO</smiles> <smiles>C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/CO</smiles> is A dehydrodiconiferyl alcohol that has (2R,3S)-configuration. It is a natural product isolated from several plant species including Aglaia foveolata, Viburnum erosum and Rosa multiflora. It has the role of plant metabolite . It is also related to or classified as dehydrodiconiferyl alcohol  .


The molecule <smiles>NCCCC[C@H](NC(=O)CCN)C(O)=O</smiles> <smiles>NCCCC[C@H](NC(=O)CCN)C(O)=O</smiles> is A dipeptide consisting of beta-alanine and L-lysine units joined by a peptide linkage. It is also related to or classified as dipeptide  .


The molecule <smiles>COc1cc(OC)c(C=CC)cc1OC</smiles> <smiles>COc1cc(OC)c(C=CC)cc1OC</smiles> is A phenylpropanoid that is benzene substituted by methoxy groups at positions 1, 2 and 4 and a propen-1-yl group at position 5. It has been isolated from Acorus. It has the role of plant metabolite . It is also related to or classified as alkenylbenzene , phenylpropanoid , methoxybenzenes .


The molecule <smiles>CC(=CCC/C(=C/COP(=O)(O)O)/C)C</smiles> is a polyprenol phosphate that is geraniol in which the hydroxyl hydrogen is replaced by a phospho group. It has a role as a human metabolite. It derives from a geraniol. It is a conjugate acid of a geranyl phosphate(2-).


The molecule <smiles>Cc1ncc(COP(O)(O)=O)c(CO)c1O</smiles> <smiles>Cc1ncc(COP(O)(O)=O)c(CO)c1O</smiles> is pyridoxine 5'-phosphate. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is pyridoxine . It is a conjugate acid of pyridoxine 5'-phosphate(2-) . It is also related to or classified as vitamin B6 phosphate .


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[NH3+])O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)C[NH3+])O)[NH3+])[NH3+]</smiles> is an organic cation obtained by protonation of the five amino groups of tobramycin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tobramycin.


The molecule <smiles>COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O</smiles> is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 8 and 4' and hydroxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.


The molecule <smiles>OCC(O)C(O)CO</smiles> <smiles>OCC(O)C(O)CO</smiles> is A tetritol that is butane substituted by hydroxy groups at positions 1, 2, 3 and 4. It is also related to or classified as tetritol  .


The molecule <smiles>C1COP(=O)(NC1O)N(CCCl)CCCl</smiles> is a phosphorodiamide that consists of 2-amino-1,3,2-oxazaphosphinan-4-ol 2-oxide having two 2-chloroethyl groups attached to the exocyclic nitrogen. It has a role as an alkylating agent and a metabolite. It is a nitrogen mustard, an organochlorine compound and a phosphorodiamide.


The molecule <smiles>CCCCCCCCCCCCCC(O)CCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(O)CCCCCCCCCC</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 11. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as tetracosanol .


The molecule <smiles>O=C1[C@H]2[C@@](OCC1)(C=C[C@@H]3[C@@H]2CC[C@](C3)(O)C)C</smiles> <smiles>O=C1[C@H]2[C@@](OCC1)(C=C[C@@H]3[C@@H]2CC[C@](C3)(O)C)C</smiles> is Zosteropenilline C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)COP(=O)(O)O)O)O</smiles> is a galactosamine phosphate that is N-acetyl-D-galactosamine substituted at position 1 by a monophosphate group. It derives from a D-galactosamine. It is a conjugate acid of a N-acetyl-D-galactosamine 6-phosphate(2-).


The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O)C(O)=O)OCCCCCCSSCCCCCCO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C(O)=O)O)O)O)O</smiles> <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O)C(O)=O)OCCCCCCSSCCCCCCO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C(O)=O)O)O)O)O</smiles> is an oligosaccharide derivative consisting of two alpha-D-galacturonosyloxy monosaccharide 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 also related to or classified as organic disulfide  . It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>O=C1[C@H]2[C@@](OCC1)(C=C[C@@H]3[C@@H]2CC[C@@H](C3)CO)C</smiles> <smiles>O=C1[C@H]2[C@@](OCC1)(C=C[C@@H]3[C@@H]2CC[C@@H](C3)CO)C</smiles> is Zosteropenilline B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C([O-])[C@@H]([NH3+])CC=1C=C(C(=CC1)O)OC</smiles> <smiles>O=C([O-])[C@@H]([NH3+])CC=1C=C(C(=CC1)O)OC</smiles> is an aromatic L-alpha-amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of 3-O-methyldopa. Major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as aromatic L-alpha-amino acid zwitterion  .


The molecule <smiles>C=12OC(C(C1C=C(C=C2OC)/C=C/CO)CO)C3=CC(=C(C=C3)O)OC</smiles> <smiles>C=12OC(C(C1C=C(C=C2OC)/C=C/CO)CO)C3=CC(=C(C=C3)O)OC</smiles> is A guaiacyl lignin obtained by cyclodimerisation of coniferol. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is coniferol . It is also related to or classified as guaiacols  . It is also related to or classified as primary alcohol  . It is also related to or classified as 1-benzofurans , guaiacyl lignin .


The molecule <smiles>NCCC#N</smiles> <smiles>NCCC#N</smiles> is an aminopropionitrile carrying an amino group at the beta-position. It has the role of antineoplastic agent . It has the role of antirheumatic drug . It has the role of plant metabolite . It has the role of collagen cross-linking inhibitor . It is also related to or classified as aminopropionitrile  .


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C(OC)=C3)C(OC)=CC(OC)=C2O</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C(OC)=C3)C(OC)=CC(OC)=C2O</smiles> is 8-Hydroxy-3,5,7,3',4',5'-hexamethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)CC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(C)=C</smiles> <smiles>CC(=O)CC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(C)=C</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-isopropenyl-6-oxoheptanoic acid. It has the role of mouse metabolite . Its functional parent is heptanoyl-CoA . Its functional parent is (3R)-3-isopropenyl-6-oxoheptanoic acid . It is also related to or classified as monounsaturated fatty acyl-CoA , oxo-fatty acyl-CoA , branched-chain fatty acyl-CoA .


The molecule <smiles>[H][C@@]1(CNc2nc(N)[nH]c(=O)c2N1)[C@@H](O)[C@H](C)O</smiles> <smiles>[H][C@@]1(CNc2nc(N)[nH]c(=O)c2N1)[C@@H](O)[C@H](C)O</smiles> is A tetrahydropterin that is 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one in which a hydrogen at position 6 is substituted by a 1,2-dihydroxypropyl group (6R,1'R,2'S-enantiomer). It has the role of coenzyme . It has the role of cofactor . It has the role of diagnostic agent . It has the role of human metabolite . It is also related to or classified as 5,6,7,8-tetrahydrobiopterin  .


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


The molecule <smiles>CC1=C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(C[C@@H](CC4(C)C)O)C</smiles> is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries a beta-configured hydroxy group at C-2.


The molecule <smiles>ClC(Cl)(Cl)C(Cl)(Cl)Cl</smiles> <smiles>ClC(Cl)(Cl)C(Cl)(Cl)Cl</smiles> is A member of the class of chloroethanes that is ethane in which all the hydrogens are replaced by chloro groups. It has the role of carcinogenic agent . It has the role of refrigerant .  It is also related to or classified as chlorocarbon  . It is also related to or classified as chloroethanes .


The molecule <smiles>CCCCCCCCCCCCCCC(O)CCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC(O)CCCCCCCCC</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 10. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as tetracosanol .


The molecule <smiles>[O-][Cr](=O)(=O)[O-].[Pb+2]</smiles> is a chromium coordination entity comprising chromate and lead(2+) ions in a 1:1 ratio It has a role as a carcinogenic agent, a neurotoxin and a nephrotoxin. It is a lead coordination entity and a chromium coordination entity. It contains a lead(2+) and a chromate(2-).


The molecule <smiles>OP(O)(=O)OP(O)(=O)OP(O)(O)=O</smiles> <smiles>OP(O)(=O)OP(O)(=O)OP(O)(O)=O</smiles> is triphosphoric acid. It is a conjugate acid of triphosphate(1-) . It is also related to or classified as phosphorus oxoacid , acyclic phosphorus acid anhydride .


The molecule <smiles>CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C</smiles> <smiles>CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C</smiles> is pyrethrin I. Its functional parent is (Z,S)-pyrethrolone . It is also related to or classified as pyrethrins  .


The molecule <smiles>C1(=CC([O-])=C(C(=C1C(C)=O)O)C(=O)C)O</smiles> <smiles>C1(=CC([O-])=C(C(=C1C(C)=O)O)C(=O)C)O</smiles> is A phenolate anion that is the conjugate base of 2,4-diacetylphloroglucinol, obtained by deprotonation of one of the two hydroxy groups at position 1 and 5. Major microspecies at pH 7.3. It has the role of antifungal agent . It is also related to or classified as phenolate anion .


The molecule <smiles>COc1cc2c(cc1O)occ(-c1ccc(O)cc1)c2=O</smiles> <smiles>COc1cc2c(cc1O)occ(-c1ccc(O)cc1)c2=O</smiles> is A  methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 7 and 4'. It has been isolated from the mycelia of the fungus Cordyceps sinensis. It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of phytoestrogen . Its functional parent is isoflavone . It is also related to or classified as 7-hydroxyisoflavone  . It is also related to or classified as methoxyisoflavone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-triacontenoic acid. It is a trans-2-enoyl-CoA, a monounsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a trans-2-triacontenoyl-CoA(4-).


The molecule <smiles>CC1=CC=CC=C1OC</smiles> is a monomethoxybenzene that is o-cresol in which phenolic hydroxy group has been converted to the corresponding methyl ether. A 'green' solvent (b.p. 171 ℃) and food flavour ingredient, it is found in mastic oils, virgin olive oils and frankincense. It has a role as a polar aprotic solvent and a flavouring agent. It is a monomethoxybenzene, a volatile organic compound and a member of toluenes. It derives from an o-cresol.


The molecule <smiles>Cl.Cl.[H][C@@]1(CNc2nc(N)[nH]c(=O)c2N1)[C@@H](O)[C@H](C)O</smiles> <smiles>Cl.Cl.[H][C@@]1(CNc2nc(N)[nH]c(=O)c2N1)[C@@H](O)[C@H](C)O</smiles> is the dihydrochloride salt of sapropterin. It is used for the diagnosis and treatment of variant forms of phenylketonuria (hyperphenylalaninaemia) associated with tetrahydrobiopterin deficiency. Natural cofactor for phenylalanine hydroxylase, tyrosine hydroxylase, tryptophan hydroxylase, and nitric oxide synthetase. It has the role of coenzyme . It has the role of diagnostic agent . It is also related to or classified as hydrochloride .


The molecule <smiles>P(OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)(=O)(O)O</smiles> <smiles>P(OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)(=O)(O)O</smiles> is A disaccharide phosphate consisting of 6-O-phospho-alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is D-mannopyranose . Its functional parent is alpha-D-mannose 6-phosphate . It is also related to or classified as disaccharide phosphate .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)NC(=O)C)NC(=O)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate.


The molecule <smiles>[NH3+][C@@H](CCCNC(=[NH2+])NO)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCCNC(=[NH2+])NO)C([O-])=O</smiles> is conjugate acid of N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine having an anionic carboxy group and protonated amiino and guanidino groups. It is the principal microspecies present at pH 7.3. It is a conjugate acid of N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>C1(=CC=CC=C1)N2N=C3C(=C2O)CSCC3</smiles> <smiles>C1(=CC=CC=C1)N2N=C3C(=C2O)CSCC3</smiles> is 2-phenyl-2,4,6,7-tetrahydrothiino[4,3-c]pyrazol-3-ol. It is also related to or classified as aliphatic sulfide , pyrazoles , ring assembly .


The molecule <smiles>CNC(=O)CCC(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion. It derives from a 2-oxoglutaramate. It is a conjugate base of a N-methyl-2-oxoglutaramic acid.


The molecule <smiles>C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1=Nc2c(N[C@H]1C)nc(N)[nH]c2=O</smiles> <smiles>C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1=Nc2c(N[C@H]1C)nc(N)[nH]c2=O</smiles> is A carboxylic acid trianion resulting from the deprotonation of the phosphate group and both carboxy groups of 7,8-dihydromethanopterin. The major species at pH 7.3. It is also related to or classified as carboxylic acid trianion , organophosphate oxoanion .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#1-CoA; major species at pH 7.3. It is a conjugate base of an oscr#1-CoA.


The molecule <smiles>CCCCCCCCCCCCCCCC(O)CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(O)CCCCCCCC</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 9. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as tetracosanol .


The molecule <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1</smiles> <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1</smiles> is A tropane alkaloid that is (1R,5)-8-methyl-8-azabicyclo[3.2.1]octane substituted by a (3-hydroxy-2-phenylpropanoyl)oxy group at position 3. It has the role of plant metabolite . Its functional parent is tropine . Its functional parent is tropic acid . It is also related to or classified as propanoate ester  . It is also related to or classified as tropane alkaloid .


The molecule <smiles>Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc(OS([O-])(=O)=O)cc([O-])c2c(=O)c1OS([O-])(=O)=O</smiles> <smiles>Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc(OS([O-])(=O)=O)cc([O-])c2c(=O)c1OS([O-])(=O)=O</smiles> is A flavonoid oxoanion that is a tetraanionic form of quercetin 3,3',7-trissulfate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as aryl sulfate oxoanion  . It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>O[C@@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(O)=O)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)C(O)=O)OCCSSCCO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(O)=O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(O)=O)O)O)O)O)O)O)O</smiles> <smiles>O[C@@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(O)=O)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)C(O)=O)OCCSSCCO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(O)=O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(O)=O)O)O)O)O)O)O)O</smiles> is an oligosaccharide derivative consisting of two alpha-D-galacturonosyl-(1->3)-alpha-D-galacturonosyloxy disaccharide units linked via a dithiodiethyl 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 also related to or classified as organic disulfide  . It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>C(\CCCCCCCC(=O)N[C@H](C([O-])=O)O)=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)N[C@H](C([O-])=O)O)=C\CCCCCCCC</smiles> is an N-acyl-(2S)-hydroxyglycinate that is the conjugate base of N-(9Z-octadecenoyl)-(2S)-hydroxyglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-(2S)-hydroxyglycinate  .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)/C=C/C2=CC=CC(=C2)C)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(m-tolyl)prop-2-enoyl]- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide.


The molecule <smiles>O=CCc1c[nH]cn1</smiles> <smiles>O=CCc1c[nH]cn1</smiles> is imidazole-4-acetaldehyde. It has the role of mouse metabolite . It has the role of human metabolite .  It is also related to or classified as alpha-CH2-containing aldehyde  . It is also related to or classified as imidazolylacetaldehyde .


The molecule <smiles>CCC(CCCC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 5-(hydroxymethyl)heptanoic acid. It is a urinary metabolite of diethylhexyl phthalate. It has a role as a xenobiotic.


The molecule <smiles>O(C=1C=CC(=CC1OC)[C@H]2OC3=CC(=CC(=C3C(C2)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@@H]5OC[C@@]([C@@]5([H])O)(CO)O</smiles> <smiles>O(C=1C=CC(=CC1OC)[C@H]2OC3=CC(=CC(=C3C(C2)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@@H]5OC[C@@]([C@@]5([H])O)(CO)O</smiles> is A viscumneoside that is homoeriodictyol in which the hydroxy groups at the 7 and 4' positions have been converted to the corresponding beta-D-glucopyranoside and beta-D-apiofuranoside derivatives, respectively. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has the role of plant metabolite . Its functional parent is beta-D-apiose . Its functional parent is homoeriodictyol .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as viscumneoside , flavanone glycoside .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A trehalose in which both glucose residues have beta-configuration at the anomeric carbon. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as trehalose  .


The molecule <smiles>Cl.Cl.OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12</smiles> <smiles>Cl.Cl.OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12</smiles> is mitoxantrone dihydrochloride. It has the role of antineoplastic agent . It is also related to or classified as hydrochloride .


The molecule <smiles>CC1=NN2C(=C(SC2=N1)C(C3=CC(=C(C(=C3)OC)OC)OC)N4CCC(CC4)C(=O)OC)O</smiles> <smiles>CC1=NN2C(=C(SC2=N1)C(C3=CC(=C(C(=C3)OC)OC)OC)N4CCC(CC4)C(=O)OC)O</smiles> is 1-[(6-hydroxy-2-methyl-5-thiazolo[3,2-b][1,2,4]triazolyl)-(3,4,5-trimethoxyphenyl)methyl]-4-piperidinecarboxylic acid methyl ester.  It is also related to or classified as carboxylic acid  . It is also related to or classified as piperidines .


The molecule <smiles>CCCCCCCCCCCCCCCCC(O)CCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCC(O)CCCCCCC</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 8. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as tetracosanol .


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O</smiles> is a kaempferol O-glucoside that is kaempferol attached to a beta-D-sophorotriosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a metabolite. It is a kaempferol O-glucoside, a trihydroxyflavone and a trisaccharide derivative.


The molecule <smiles>[C@H]([C@H](C(=O)O)O)(C(=O)O)N</smiles> is a 3-hydroxy-L-aspartic acid. It is a conjugate acid of a (3R)-3-hydroxy-L-aspartate(1-) and a (3R)-3-hydroxy-L-aspartate(2-). It is an enantiomer of a (3S)-3-hydroxy-D-aspartic acid.


The molecule <smiles>C([C@H]([C@@H](C(=O)CO)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianion of D-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-xylulose 5-phosphate.


The molecule <smiles>O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> <smiles>O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> is the glycosyloxyflavone resulting from the condensation of the hydroxy group at position 7 of luteolin with the 1 position of 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid. It is a conjugate acid of luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)] .     It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as luteolin O-glucuronoside , trihydroxyflavone , dicarboxylic acid , disaccharide derivative .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)N)O)NC(C)=O)[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@H]4[C@@H]3O[C@](OC4)(C)C(=O)O)OCCCCCCSSCCCCCCO[C@H]5[C@@H]([C@H]([C@H]6O[C@](OC[C@H]6O5)(C)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)N)O)NC(C)=O)O[C@H]9[C@@H]([C@H]([C@@](O9)([C@@H](CO)O)[H])O)O)NC(=O)C)O)O)NC(=O)C)O[C@H]%10[C@@H]([C@H]([C@@](O%10)([C@@H](CO)O)[H])O)O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)N)O)NC(C)=O)[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@H]4[C@@H]3O[C@](OC4)(C)C(=O)O)OCCCCCCSSCCCCCCO[C@H]5[C@@H]([C@H]([C@H]6O[C@](OC[C@H]6O5)(C)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)N)O)NC(C)=O)O[C@H]9[C@@H]([C@H]([C@@](O9)([C@@H](CO)O)[H])O)O)NC(=O)C)O)O)NC(=O)C)O[C@H]%10[C@@H]([C@H]([C@@](O%10)([C@@H](CO)O)[H])O)O</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 also related to or classified as organic disulfide  . It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.Cl.Cl</smiles> is a hydrochloride salt that is obtained by reaction of buclizine with 2 equivalents of hydrogen chloride. It has a role as a central nervous system depressant, a local anaesthetic, a histamine antagonist, a cholinergic antagonist and an antiemetic. It contains a buclizine(2+).


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)O)CO)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-glucose and a N-acetyl-beta-D-galactosamine.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=O)C(=N)C(=C1)C(=O)O</smiles> is a cyclohexadienecarboxylic acid having the C=C double bonds at the 1- and 3-positions, the carboxy group at the 1-position, an oxo group at the 5-position and an imino group at the 6-position. It is a cyclohexadienecarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate.


The molecule <smiles>C1=C(OC(=C1)C(=O)[O-])C(O)O</smiles> is a furancarboxylate that is the conjugate base of 5-(dihydroxymethyl)-2-furoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-(dihydroxymethyl)-2-furoic acid.


The molecule <smiles>CCC1=CC=C(C=C1)NC2=NC(=O)C(=CC3=CC(=C(C(=C3)OC)O)OC)S2</smiles> <smiles>CCC1=CC=C(C=C1)NC2=NC(=O)C(=CC3=CC(=C(C(=C3)OC)O)OC)S2</smiles> is 2-(4-ethylanilino)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-thiazolone. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>COC(=O)C1=CC2=C(N1CC3=CC=C(C=C3)Cl)C=CC(=C2)S(=O)(=O)C</smiles> is an indolyl carboxylate ester that is methyl 1H-indole-2-carboxylate substituted by a 4-chlorobenzyl group at position 1 and a methylsulfonyl group at position 5. It acts as a selective inhibitor of cyclooxygenase 2. It has a role as a cyclooxygenase 2 inhibitor. It is an indolyl carboxylate ester, a sulfone, a member of monochlorobenzenes and a methyl ester.


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)CCCC(=O)O</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the C-terminal carboxy group of N-glutaryl-L-phenylalanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a L-phenylalanine derivative.


The molecule <smiles>C1C(=O)NC2=CC=CC=C2N1C(=O)OCC3=CC=CC=C3</smiles> <smiles>C1C(=O)NC2=CC=CC=C2N1C(=O)OCC3=CC=CC=C3</smiles> is 3-oxo-2,4-dihydroquinoxaline-1-carboxylic acid (phenylmethyl) ester. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])C[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-tyrosine substituted by nitro groups at positions 3 and 5. It is a non-proteinogenic L-alpha-amino acid, a C-nitro compound and a L-tyrosine derivative.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A triglyceride that is glycerol in which all three hydroxy groups have been formally esterified with stearic acid. It has the role of plant metabolite . It has the role of Caenorhabditis elegans metabolite . Its functional parent is octadecanoic acid . It is also related to or classified as triacylglycerol 54:0  .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-41657. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)[O-].[Na+]</smiles> is an organic sodium salt having amfenac(1-) as the counterion. It has a role as a cyclooxygenase 2 inhibitor and a cyclooxygenase 1 inhibitor. It contains an amfenac(1-).


The molecule <smiles>CC(=CC/C=C(/C)\\C=C)C</smiles> is a beta-ocimene that consists of octa-1,3,6-triene bearing two methyl substituents at positions 3 and 7 (the 3Z-isomer). It has a role as a plant metabolite.


The molecule <smiles>OC1=C(Br)C2=C(C=C1Br)C1(OC(=O)C3=C1C(Cl)=C(Cl)C(Cl)=C3Cl)C1=CC(Br)=C(O)C(Br)=C1O2</smiles> <smiles>OC1=C(Br)C2=C(C=C1Br)C1(OC(=O)C3=C1C(Cl)=C(Cl)C(Cl)=C3Cl)C1=CC(Br)=C(O)C(Br)=C1O2</smiles> is A xanthene dye that is  fluorescein in which the hydrogens at positions 2',4',5' and 7' are replaced by bromo groups, and the hydrogens at positions 4,5,6 and 7 are replaced by chloro groups. It is a red synthetic pigment which is widely used in colored cosmetics (e.g. lipsticks and blushers). It has the role of fluorescent dye . Its functional parent is fluorescein (lactone form) .  It is also related to or classified as tetrachlorobenzene  . It is also related to or classified as dibromobenzene  . It is also related to or classified as gamma-lactone  . It is also related to or classified as polyphenol , xanthene dye , oxaspiro compound , organic heteropentacyclic compound , 2-benzofurans .


The molecule <smiles>CCOP(=O)(OCC)OCC</smiles> <smiles>CCOP(=O)(OCC)OCC</smiles> is A trialkyl phosphate that is the triethy ester derivative of  phosphoric acid. Its functional parent is ethanol . It is also related to or classified as trialkyl phosphate .


The molecule <smiles>CCOc1ccc2nc(sc2c1)S(N)(=O)=O</smiles> <smiles>CCOc1ccc2nc(sc2c1)S(N)(=O)=O</smiles> is A sulfonamide that is 1,3-benzothiazole-2-sulfonamide which is substituted by an ethoxy group at position 6. A carbonic anhydrase inhibitor, it has been used in the treatment of glaucoma, and as a diuretic. It has the role of EC 4.2.1.1 (carbonic anhydrase) inhibitor . It has the role of diuretic . It has the role of antiglaucoma drug . It is also related to or classified as sulfonamide  . It is also related to or classified as aromatic ether , benzothiazoles .


The molecule <smiles>CC1=NC=C(N1CC(CCl)O)[N+](=O)[O-]</smiles> is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 3-chloro-2-hydroxypropyl and methyl groups, respectively. It is used in the treatment of susceptible protozoal infections and for the treatment of anaerobic bacterial infections. It has a role as an antiprotozoal drug, an antiinfective agent, an antibacterial drug, an antitrichomonal drug and an epitope. It is a member of imidazoles, a C-nitro compound, a secondary alcohol and an organochlorine compound.


The molecule <smiles>Cl.CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C</smiles> <smiles>Cl.CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C</smiles> is A hydrochloride obtained by combining 4,4'-carbonimidoylbis(N,N-dimethylaniline) with one molar equivalent of hydrogen chloride. A fluorescent stain for demonstrating acid fast organisms in a method similar to the Ziehl Neelsen. It also can be used to make a fluorescent Schiff reagent. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 17beta-estradiol 17-glucosiduronic acid. It is a monocarboxylic acid anion, a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 17beta-estradiol 17-glucosiduronic acid.


The molecule <smiles>CC1=CC=C(O1)C(=O)NC2=NC(=CS2)C3=CC=CC=N3</smiles> <smiles>CC1=CC=C(O1)C(=O)NC2=NC(=CS2)C3=CC=CC=N3</smiles> is 5-methyl-N-[4-(2-pyridinyl)-2-thiazolyl]-2-furancarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[(4,4,4-trifluoro-1-oxobutyl)amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(CNC1=CC=CC=C1)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a carboxylic ester that is a modified acyl glycerol with oleoyl and linolenoyl entities at C-1 and C-2, respectively, and an aniline moiety at C-3. It derives from an oleic acid, a PAP and an alpha-linolenic acid.


The molecule <smiles>C/1(=C\C2=CC=CC=C2)\O[C@@](CC3=CC=CC=C3)(OC1=O)C(=O)[O-]</smiles> <smiles>C/1(=C\C2=CC=CC=C2)\O[C@@](CC3=CC=CC=C3)(OC1=O)C(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of phenguignardic acid, obtained from the derotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is an N-acyllysophosphatidylethanolamine in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl group is specified as oleoyl (9Z-octadecenoyl) It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a N-stearoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-).


The molecule <smiles>C1=CC=C(C(=C1)C(=O)ON=C(C2=CC=C(C=C2)[N+](=O)[O-])N)Br</smiles> <smiles>C1=CC=C(C(=C1)C(=O)ON=C(C2=CC=C(C=C2)[N+](=O)[O-])N)Br</smiles> is 2-bromobenzoic acid [[amino-(4-nitrophenyl)methylidene]amino] ester. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(C)C(C(C(=O)OC)O)C(=O)O</smiles> is a succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position. It is a dicarboxylic acid monoester and a methyl ester. It derives from a succinic acid. It is a conjugate acid of a 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate.


The molecule <smiles>C(CO)[C@H](C(=O)O)N</smiles> is the D-enantiomer of homoserine. It is a homoserine and a D-alpha-amino acid. It is an enantiomer of a L-homoserine. It is a tautomer of a D-homoserine zwitterion.


The molecule <smiles>COC(=O)[C@@H]([C@H]1CCCCN1)c1ccccc1</smiles> <smiles>COC(=O)[C@@H]([C@H]1CCCCN1)c1ccccc1</smiles> is A methyl phenyl(piperidin-2-yl)acetate in which both stereocentres have R configuration.  It is the active enantiomer in the racemic drug methylphenidate. It has the role of adrenergic agent . It is also related to or classified as methyl phenyl(piperidin-2-yl)acetate  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCC</smiles> is a straight-chain alkane carrying 18 carbon atoms. It has a role as a bacterial metabolite and a plant metabolite.


The molecule <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](O)C2</smiles> <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](O)C2</smiles> is pseudotropine. It has the role of mouse metabolite . It is also related to or classified as tropane alkaloid .


The molecule <smiles>CC[NH+](CC)C(C)C(=O)C1=CC=CC=C1.[Cl-]</smiles> is the hydrochloride salt of diethylpropion. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as an anoretic in the short term management of obesity. It has a role as an appetite depressant. It contains a diethylpropion.


The molecule <smiles>CN(C)c1ccc(cc1)C(=[NH2+])c1ccc(cc1)N(C)C</smiles> <smiles>CN(C)c1ccc(cc1)C(=[NH2+])c1ccc(cc1)N(C)C</smiles> is auramine O(1+). It is a conjugate acid of auramine O free base . It is also related to or classified as iminium ion .


The molecule <smiles>C(CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O</smiles> is an O-acyl carbohydrate obtained by the formal condensation of the 20-carboxy group of 20-hydroxy-20-oxoleukotriene B4 with the anomeric hydroxy group of beta-D-glucuronic acid. It is a leukotriene, a glucosiduronic acid, a dicarboxylic acid and an O-acyl carbohydrate. It derives from a 20-hydroxy-20-oxoleukotriene B4. It is a conjugate acid of a 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide)(2-).


The molecule <smiles>C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@](C4)(C)CCC=C(C)C)C)C)C)C</smiles> is a tetracyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 4bbeta, 6aalpha, 8beta, 10abeta and 12a positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with an oxo group at position 2. It is a tetracyclic triterpenoid and a cyclic terpene ketone.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COP(=O)(OC[C@@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)CO)[O-])CO</smiles> is a 1,1'-lysobisphosphatidate obtained by deprotonation of the phosphate OH group of (S,S)-bis-(2-oleoylglycero)-1-phosphate; major species at pH 7.3. It is a conjugate base of a (S,S)-bis(2-oleoylglycero)-1-phosphate. It is an enantiomer of a (R,R)-bis(2-oleoylglycero)-3-phosphate(1-).


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=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-[(3R,9R,10S)-12-[(2S)-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>CCCCCCCCCCCCCCCCCC=C</smiles> is an unbranched nineteen-carbon alkene with one double bond between C-1 and C-2. It has a role as a plant metabolite and a bacterial metabolite.


The molecule <smiles>C([C@@H](C(=O)[O-])[NH+]=C(N)N)C(=O)[O-]</smiles> is conjugate base of N-amidino-L-aspartate arising from deprotonation of the carboxy groups and protonation of the guanidino group; major species at pH 7.3. It is a conjugate base of a N-amidino-L-aspartic acid.


The molecule <smiles>C1C(N=C2C=C(NN2C1C(F)(F)F)C(=O)O)C3=CC=CO3</smiles> <smiles>C1C(N=C2C=C(NN2C1C(F)(F)F)C(=O)O)C3=CC=CO3</smiles> is 5-(2-furanyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@]4([H])CC=C(C=C)[C@H](C)[C@]4([H])C[C@@H](O)[C@@]3(O)[C@@]1(C)C(=O)O2</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@@]4([H])CC=C(C=C)[C@H](C)[C@]4([H])C[C@@H](O)[C@@]3(O)[C@@]1(C)C(=O)O2</smiles> is A natural product isolated from a fungal strain closely related to Aporospora terricola. It is an allosteric inhibitor of Hsp70. It has the role of EC 3.6.4.10 (non-chaperonin molecular chaperone ATPase) inhibitor . It has the role of fungal metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as diterpene lactone , tetracyclic diterpenoid .


The molecule <smiles>C1=CC=C(C=C1)C(=O)NCC2=C(C(=CC(=C2Cl)Cl)Cl)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]</smiles> is a member of the class of benzamides obtained by the formal condensation of 2-(aminomethyl)-3,4,6-trichlorophenol and benzoic acid. The carboxamide is further esterified at the phenolic hydroxy group by 4-nitrobenzoic acid. It is a C-nitro compound, a benzoate ester, a member of benzamides and a trichlorobenzene. It derives from a 4-nitrobenzoic acid, a 2-(aminomethyl)-3,4,6-trichlorophenol and a benzoic acid.


The molecule <smiles>CC(C)C1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=CC=C3)OC(=O)N4CCOCC4</smiles> <smiles>CC(C)C1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=CC=C3)OC(=O)N4CCOCC4</smiles> is 4-morpholinecarboxylic acid [3-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] ester. It is also related to or classified as pyranopyrazole , morpholines .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by beta-lactose. It is an amino trisaccharide and a member of acetamides. It derives from a beta-lactose.


The molecule <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is n-Acetylneuraminic acid with alpha configuration at the anomeric centre. It has the role of epitope . Its functional parent is alpha-neuraminic acid . It is a conjugate acid of N-acetyl-alpha-neuraminate . It is also related to or classified as N-acetylneuraminic acid  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> is 1-[[(3S,9S,10R)-16-(benzenesulfonamido)-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]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)C4=CC(=CC=C4)F)CO</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)C4=CC(=CC=C4)F)CO</smiles> is (2S,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as arachidonoyl. It has a role as a human metabolite. It derives from an arachidonic acid. It is a conjugate acid of a 1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).


The molecule <smiles>CC(C)SC1=NC2=C(C3=C(S2)COC(C3)(C)C)C(=N1)SCC(=O)NCC4=CC=CO4</smiles> <smiles>CC(C)SC1=NC2=C(C3=C(S2)COC(C3)(C)C)C(=N1)SCC(=O)NCC4=CC=CO4</smiles> is 2-[[6,6-dimethyl-2-(propan-2-ylthio)-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-4-yl]thio]-N-(2-furanylmethyl)acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC</smiles> is a dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a methoxycarbonyl group at position 3, an o-nitrophenyl group at position 4, and an isobutoxycarbonyl group at position 5. The racemate, a calcium channel blocker, is used in the treatment of hypertension and angina pectoris. It is a C-nitro compound, a diester, a dihydropyridine, a methyl ester and a member of dicarboxylic acids and O-substituted derivatives.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(2-methoxyphenyl)-3-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O</smiles> is a monomethoxybenzene that is the N,N-didesmethyl derivative of venlafaxine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a monomethoxybenzene, an amino alcohol, a member of cyclohexanols and a primary amino compound.


The molecule <smiles>CC/C=C\\C[C@H]1C(=C/C=C\\CCCCCCCC(=O)O)O1</smiles> is a long-chain trienoic fatty acid consisting of octadecanoic acid having the three double bonds at positions 9, 11 and 15 as well as an epoxy ring linking positions 12 and 13. It is an epoxy fatty acid, a long-chain fatty acid and a trienoic fatty acid. It derives from a 9,11,15-octadecatrienoic acid. It is a conjugate acid of a (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoate.


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-41671. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A trisaccharide consisting of L-fucose linked alpha(1->2') to a beta-lactose unit. It is also related to or classified as trisaccharide .


The molecule <smiles>O.O.[O-][Mo](=O)(=O)[O-].[Na+].[Na+]</smiles> is a hydrate that is the dihydrate form of sodium molybdate. It has a role as a poison. It is a hydrate, an inorganic sodium salt and a molybdate. It contains a sodium molybdate (anhydrous).


The molecule <smiles>C1=CC(=CC(=C1)F)C(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3</smiles> <smiles>C1=CC(=CC(=C1)F)C(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3</smiles> is 3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O</smiles> is a ribose triphosphate that is alpha-D-ribose having a triphosphate group at position 5 as well as a methylphosphonate group at position 1. It is an organic phosphonate and a ribose triphosphate. It is a conjugate acid of an alpha-D-ribose 1-methylphosphonate 5-triphosphate(4-).


The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](N[C@@H]2CO)CNC(=O)C3=CC=CC=C3F</smiles> <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](N[C@@H]2CO)CNC(=O)C3=CC=CC=C3F</smiles> is 2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]benzamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/CO)O</smiles> is a phenylpropanoid that is one of the main monolignols, produced by the reduction of the carboxy functional group in cinnamic acid and the addition of a hydroxy and a methoxy substituent to the aromatic ring. It has a role as a monolignol, a mouse metabolite and a volatile oil component. It is a phenylpropanoid and a member of guaiacols. It derives from an (E)-cinnamyl alcohol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 40:2 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z,14Z)-eicosadienoyl respectively. It derives from an icosanoic acid and an (11Z,14Z)-icosadienoic acid.


The molecule <smiles>CS(=O)(=O)N(CC1=CC=C(C=C1)Cl)CC(=O)N2CCCCCC2</smiles> <smiles>CS(=O)(=O)N(CC1=CC=C(C=C1)Cl)CC(=O)N2CCCCCC2</smiles> is N-[2-(1-azepanyl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O</smiles> is A pentapeptide isolated from Streptomyces testaceus. It is a potent inhibitor of aspartyl proteases. It has the role of EC 3.4.23.* (aspartic endopeptidase) inhibitor . It has the role of bacterial metabolite . It is a conjugate acid of pepstatin A(1-) . It is also related to or classified as secondary carboxamide  . It is also related to or classified as pentapeptide .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is lipid IVA glycosylated with three 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of an alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(7-).


The molecule <smiles>[O-]P(=O)([O-])F.[Na+].[Na+]</smiles> is sodium fluorophosphate, commonly abbreviated MFP, is an inorganic compound with the chemical formula Na2PO3F. Typical for a salt, MFP is odourless, colourless, and water-soluble. This salt is an ingredient in toothpastes. It has a role as an antibacterial agent. It is an inorganic sodium salt and an inorganic phosphate.


The molecule <smiles>NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O</smiles> <smiles>NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O</smiles> is A sulfonamide that is benzene-1,3-disulfonamide in which the hydrogens at positions 4 and 5 are substituted by chlorine. An oral carbonic anhydrase inhibitor, it partially suppresses the secretion (inflow) of aqueous humor in the eye and so reduces intraocular pressure. It is used for the treatment of glaucoma. It has the role of EC 4.2.1.1 (carbonic anhydrase) inhibitor . It has the role of antiglaucoma drug . It has the role of ophthalmology drug . It is also related to or classified as dichlorobenzene  . It is also related to or classified as sulfonamide  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is a linear mannopentaose consisting of five D-mannose residues joined sequentially via two beta(1->2) and two alpha(1->2) linkages with alpha anomeric configuration at the reducing end.


The molecule <smiles>C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl</smiles> is a member of the class of pentachlorobenzenes that is benzene in which five of the hydrogens are replaced by chlorines. Now classed as a persistent organic pollutant under the Stockholm Convention. It has a role as a persistent organic pollutant.


The molecule <smiles>Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1</smiles> <smiles>Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1</smiles> is an aminopyrimidine that is 2-methylpyrimidine which is substituted at position 4 by the primary amino group of 2-amino-1,3-thiazole-5-carboxylic acid and at position 6 by a 4-(2-hydroxyethyl)piperazin-1-yl group, and in which the carboxylic acid group has been formally condensed with 2-chloro-6-methylaniline to afford the corresponding amide. A multi-targeted kinase inhibitor, it is used, particularly as the monohydrate, for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN). It has the role of anticoronaviral agent . It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as aminopyrimidine , 1,3-thiazoles , N-arylpiperazine , N-(2-hydroxyethyl)piperazine , secondary amino compound , tertiary amino compound .


The molecule <smiles>C1COCCN1CCN2C=NC3=C(C2=N)C(C4=C(O3)C5=CC=CC=C5C=C4)C6=CC=CC=C6</smiles> <smiles>C1COCCN1CCN2C=NC3=C(C2=N)C(C4=C(O3)C5=CC=CC=C5C=C4)C6=CC=CC=C6</smiles> is LSM-26445. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H]C(=N)NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C(O)=O</smiles> <smiles>[H]C(=N)NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C(O)=O</smiles> is A broad-spectrum, intravenous beta-lactam antibiotic of the carbapenem subgroup. It has the role of antibacterial drug . It is also related to or classified as carbapenems  . It is also related to or classified as beta-lactam antibiotic allergen .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC</smiles> is a phosphatidylcholine 28:0 in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and lauroyl respectively. It is a phosphatidylcholine 28:0 and a dodecanoate ester. It derives from a hexadecanoic acid.


The molecule <smiles>C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl</smiles> is a 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid that is the (R)-enantiomer of diclofop. It has a role as a phenoxy herbicide. It is an enantiomer of a (S)-diclofop.


The molecule <smiles>CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@@H](O4)CC(=O)O)N(C3=O)C</smiles> <smiles>CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@@H](O4)CC(=O)O)N(C3=O)C</smiles> is 2-[(2R,4aR,12aR)-5-methyl-8-[[(5-methyl-3-isoxazolyl)-oxomethyl]amino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=NC=C3)O)O[C@@H]1CC(=O)NCC4=CC(=CC=C4)F</smiles> <smiles>C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=NC=C3)O)O[C@@H]1CC(=O)NCC4=CC(=CC=C4)F</smiles> is 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)CC5=CN=CN=C5)O</smiles> <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)CC5=CN=CN=C5)O</smiles> is 1-[2-[4-[(8R,9S,10R)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)NC=O</smiles> is an UDP-amino sugar. It has a role as an Escherichia coli metabolite. It derives from an UDP-4-amino-4-deoxy-beta-L-arabinopyranose. It is a conjugate acid of an UDP-4-deoxy-4-formamido-beta-L-arabinopyranose(2-).


The molecule <smiles>CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C)O</smiles> is a diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. The principal psychoactive constituent of the cannabis plant, it is used for treatment of anorexia associated with AIDS as well as nausea and vomiting associated with cancer chemotherapy. It has a role as a metabolite, a non-narcotic analgesic, a hallucinogen, a cannabinoid receptor agonist and an epitope. It is a diterpenoid, a benzochromene, a polyketide and a phytocannabinoid.


The molecule <smiles>COC1=CC=C(C=C1)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)C(=O)O)O)OS(=O)(=O)O)O)O</smiles> is a beta-D-galactoside that is the 4-methoxyphenyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe(2-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-docosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a docosanoic acid.


The molecule <smiles>C(#CC(=O)N)C(=O)N</smiles> is a dicarboxylic acid diamide resulting from the formal condensation of both of the carboxy groups of butynedioic acid with ammonia. An antibacterial agent produced by Streptomyces chibaensis. It has a role as an antimicrobial agent, an antibacterial agent, a metabolite and a pesticide. It is a ynamide, a dicarboxylic acid diamide and a primary carboxamide. It derives from a butynedioic acid.


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]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](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]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](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino nonasaccharide consisting of a tetrasaccharide backbone of N-acetyl-beta-D-glucosaminyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues all linked sequentially (1->4), in which the mannosyl residue carries via a (1->6) linkage an N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl trisaccharide unit, as well as an N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl disaccharide unit via a (1->3) linkage. It is also related to or classified as glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>OCc1cccc2ccccc12</smiles> <smiles>OCc1cccc2ccccc12</smiles> is A naphthylmethanol that is methanol in which one of the hydrogens of the methyl group is replaced by a naphthalen-1-yl group. It has the role of mouse metabolite . It is also related to or classified as naphthylmethanol  .


The molecule <smiles>CC(C)(CO)C(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 2-dehydropantoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-dehydropantoic acid.


The molecule <smiles>C(CCN)CCO[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)C(=O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a beta-D-glucoside that is the 5-aminopentyl glycoside of a trisaccharide consisting of beta-D-glucosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4). It is a beta-D-glucoside and a trisaccharide derivative.


The molecule <smiles>CCN1C=NC2=C(C1=O)C(=C(S2)C(=O)NC3=CC4=C(C=C3)OCO4)C</smiles> <smiles>CCN1C=NC2=C(C1=O)C(=C(S2)C(=O)NC3=CC4=C(C=C3)OCO4)C</smiles> is N-(1,3-benzodioxol-5-yl)-3-ethyl-5-methyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)OC[C@H]([C@@H]2[C@@H]([C@@H](C[C@@](O2)(C(=O)O)O[C@@H]3C[C@@](O[C@@H]([C@@H]3O)[C@@H](CO)O)(C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)O)O)[C@@H](CO)O)O)O</smiles> is a six-membered oligosaccharide phosphate antigen consisting of four 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a branched sequence, with two phosphate groups attached. It has a role as an epitope. It is an oligosaccharide phosphate and a glucosamine oligosaccharide.


The molecule <smiles>SC1(N(C(=O)C2(S)CC=3C(N2C1=O)C(O)C=CC3)C)CO</smiles> <smiles>SC1(N(C(=O)C2(S)CC=3C(N2C1=O)C(O)C=CC3)C)CO</smiles> is Reduced gliotoxin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide made up from four N-acetyl-beta-D-glucosamine residues, two alpha-D-mannose residues, one beta-D-mannose residue and (at the reducing end) one N-acetyl-D-glucosamine residue. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>[H][C@@]1(CCN(C)C[C@H]1O)C1=C2OC(C)=CC(=O)C2=C(O)C=C1O</smiles> <smiles>[H][C@@]1(CCN(C)C[C@H]1O)C1=C2OC(C)=CC(=O)C2=C(O)C=C1O</smiles> is A member of the class of chromones that is 4H-chromen-4-one in which the hydrogens at positions 2,5,7 and 8 are replaced by methyl, hydroxy, hydroxy, and (3S,4R)-3-hydroxy-1-methylpiperidin-4-yl groups, respectively. It is an alkaloid initially isolated from Amoora rohituka and is a precursor of the anti-cancer compound flavopiridol. It has the role of antineoplastic agent . It has the role of anticholesteremic drug . It has the role of anti-ulcer drug . It has the role of anti-inflammatory agent . It has the role of antileishmanial agent . It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as alkaloid  . It is also related to or classified as chromones , resorcinols , hydroxypiperidine , tertiary amino compound .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O</smiles> is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding beta-D-glucopyranosyl derivatives. It derives from a sophorose and a gentiobiose.


The molecule <smiles>CC(=O)O[C@@H]([C@@H]1[C@H](COC1=O)C(=O)C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5</smiles> is a lignan isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a gamma-lactone and a member of benzodioxoles.


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CCCN(O)C(=O)/C=C(/CCOC=O)\C)CCCN(O)C(=O)/C=C(/CCO)\C</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CCCN(O)C(=O)/C=C(/CCOC=O)\C)CCCN(O)C(=O)/C=C(/CCO)\C</smiles> is [(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] ormate. 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]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC1(C2=CC=CC=C2NC1=O)OC</smiles> is an oxindole that is 1,3-dihydro-2H-indol-2-one which is substituted by ethyl and methoxy groups at position 3. It has a role as a bacterial metabolite. It is an ether and a member of oxindoles.


The molecule <smiles>CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)C(=O)[O-])SC1)C(=O)[O-]</smiles> is dicarboxylate anion of (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate acid. It is a cephalosporin carboxylic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanic acid.


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


The molecule <smiles>C1=CC(=C(C(=C1)Cl)NC2=C(C=CC=N2)S(=O)(=O)N)Cl</smiles> <smiles>C1=CC(=C(C(=C1)Cl)NC2=C(C=CC=N2)S(=O)(=O)N)Cl</smiles> is 2-(2,6-dichloroanilino)-3-pyridinesulfonamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as pyridines .


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-[[(3S,9S,10S)-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>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCC[C@H]2C[C@H]2CCCCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing two cyclopropyl rings at position 3.