The molecule <smiles>C1=CSC(=C1)CC#N</smiles> is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-thienyl group. It is a nitrile and a member of thiophenes. It derives from an acetonitrile.


The molecule <smiles>C1=C(C(=O)C=C(C1=O)CCCC=2C=C(C(O)=CC2)OC)OC</smiles> <smiles>C1=C(C(=O)C=C(C1=O)CCCC=2C=C(C(O)=CC2)OC)OC</smiles> is A member of the class of 1,4-benzoquinones that is 1,4-benzoquinone which has been substituted by a methoxy group at position 5 and a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 2. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as 1,4-benzoquinones  .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>CC1=C(C(=CC=C1)C)N([C@@H](C)C(=O)OC)C(=O)COC</smiles> is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate that is the less active S-enantiomer of metalaxyl. It is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate and a L-alanine derivative. It is an enantiomer of a metalaxyl-M.


The molecule <smiles>C1CN1C2=C(C(=O)C(=C(C2=O)NCCO)N3CC3)NCCO</smiles> is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogens at positions 2 and 5 have been replaced by aziridin-1-yl groups while the hydrogens at positions 3 and 6 have been replaced by (2-hydroxyethyl)amino groups. It has a role as an antineoplastic agent and an alkylating agent. It is a member of aziridines, an enamine, a primary alcohol, a secondary amino compound and a member of 1,4-benzoquinones.


The molecule <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@H]1C)C)OC)C</smiles> is (5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-14-(1-oxopropylamino)-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)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</smiles> is the organophosphate oxoanion of overall charge -3 formed from lipid II [undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine] at pH 7.3. It is a conjugate base of a lipid II.


The molecule <smiles>COc1ccc(CCCc2cc(O)c(O)cc2OC)cc1OC</smiles> <smiles>COc1ccc(CCCc2cc(O)c(O)cc2OC)cc1OC</smiles> is A member of the class of catechols that is benzene-1,2-diol substituted by a methoxy group at position 5 and a 3-(3,4-dimethoxyphenyl)propyl group at position 4. It has been isolated from the stems of Combretum griffithii. It has the role of plant metabolite . It is also related to or classified as catechols  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>O=C1C2=C(O)C3=C([C@@H](C(=O)OC)[C@@](O)(C)CC3)C=C2C(=O)C=4C1=C(O)C=CC4</smiles> <smiles>O=C1C2=C(O)C3=C([C@@H](C(=O)OC)[C@@](O)(C)CC3)C=C2C(=O)C=4C1=C(O)C=CC4</smiles> is 7-deoxyauramycinone. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CCCCC/C=C\\C(/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a HETE anion that is the conjugate base of 13-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an arachidonate. It is a conjugate base of a 13-HETE.


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. It is also related to or classified as glucotriose .


The molecule <smiles>CC(CNCC(C)O)O</smiles> is a secondary amino compound that is diethanolamine substituted by methyl groups at positions 1 and 1'. It is a versatile chemical used in a variety of personal care, cosmetic and industrial products. It has a role as a surfactant, an emulsifier and a buffer. It is a secondary amino compound, a secondary alcohol and an aminodiol. It derives from a 1-aminopropan-2-ol.


The molecule <smiles>COc1cc(CCCc2ccc(OC)c(O)c2OC)ccc1O</smiles> <smiles>COc1cc(CCCc2ccc(OC)c(O)c2OC)ccc1O</smiles> is A dimethoxybenzene that is 2,6-dimethoxyphenol substituted by a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 3. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as polyphenol , dimethoxybenzene .


The molecule <smiles>[H]C(=O)CCCCCCCCC(O)=O</smiles> <smiles>[H]C(=O)CCCCCCCCC(O)=O</smiles> is A capric acid derivative carrying an oxo group at position 10. Its functional parent is decanoic acid . It is a conjugate acid of 10-oxocaprate .   It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as aldehydic acid , oxo monocarboxylic acid , omega-oxo fatty acid .


The molecule <smiles>CCCCCC/C=C/C=C\\C/C=C\\CCCCC(=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 octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,11E)-octadecatrienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,11E)-octadecatrienoyl-CoA.


The molecule <smiles>CCCCCCCCCC(CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCC(CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A monocarboxylic acid anion that is the conjugate base of 13-(beta-D-glucosyloxy)docosanoic acid, arising from deprotonation of the carboxy group. Its functional parent is behenate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[Se]C[C@H](C(=O)O)N</smiles> is a D-alpha-amino acid compound having methylselanylmethyl as the side-chain. It is a Se-methylselenocysteine and a D-alpha-amino acid. It is a conjugate base of a Se-methyl-D-selenocysteinium. It is a conjugate acid of a Se-methyl-D-selenocysteinate. It is an enantiomer of a Se-methyl-L-selenocysteine.


The molecule <smiles>CC(C)C(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)O)-c1ccccc1</smiles> <smiles>CC(C)C(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)O)-c1ccccc1</smiles> is A furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 2-methylpropanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as furanocoumarin .


The molecule <smiles>CC1=CC[C@@H]2[C@@]([C@H]1CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)(CCCC2(C)C)C</smiles> is a diterpenyl phosphate that is the O-diphospho derivative of (5S,9S,10S,13E)-labda-7,13-dien-15-ol. It is a diterpenyl phosphate and a labdane diterpenoid. It is a conjugate acid of a (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate(3-).


The molecule <smiles>CC(C)CC(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)O)-c1ccccc1</smiles> <smiles>CC(C)CC(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)O)-c1ccccc1</smiles> is A furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 3-methylbutanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as furanocoumarin .


The molecule <smiles>CCC[NH2+]CC(O)COc1ccccc1C(=O)CCc1ccccc1</smiles> <smiles>CCC[NH2+]CC(O)COc1ccccc1C(=O)CCc1ccccc1</smiles> is an ammonium ion resulting from the protonation of the nitrogen of propafenone. It is a conjugate acid of propafenone . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC2=CN=CN2)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-histidine with the amino group of L-phenylalanine. It derives from a L-histidine and a L-phenylalanine.


The molecule <smiles>C=1(C(=CC=CC1)N)C(CC([O-])=O)=O</smiles> <smiles>C=1(C(=CC=CC1)N)C(CC([O-])=O)=O</smiles> is A 3-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of 2-aminobenzoylacetic acid; major species at pH 7.3. It is also related to or classified as 3-oxo monocarboxylic acid anion  .


The molecule <smiles>[H]C(=Cc1ccccc1)C([O-])=O</smiles> <smiles>[H]C(=Cc1ccccc1)C([O-])=O</smiles> is A member of the class of cinnamates that results from the deprotonation of the carboxy group of cinnamic acid. It is also related to or classified as phenylpropanoid , cinnamates .


The molecule <smiles>CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)O)-c1ccccc1</smiles> <smiles>CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)O)-c1ccccc1</smiles> is A furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 2-methylbutanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as furanocoumarin .


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]2C(=O)[O-])O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O)[NH3+])O)O)O</smiles> is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units and protonation of the free amino group on the glucosamine of heparan sulfate alpha-D-glucosaminide; major species at pH 7.3. It is an organic sulfamate oxoanion, a carbohydrate acid derivative anion and an ionic polymer. It is a conjugate base of a heparan sulfate alpha-D-glucosaminide.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O[C@H]([C@@H]([C@H]4O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)NC(=O)C)CO)O)O</smiles> is a branched amino hexasaccharide consisting of the linear sequence alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to a galactose via an alpha-(2->3) linkage. The oligosaccharide of ganglioside GD1a.


The molecule <smiles>CC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)(C(=O)C3=C2OC(C3)C(C)(C)O)C1(C)C</smiles> <smiles>CC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)(C(=O)C3=C2OC(C3)C(C)(C)O)C1(C)C</smiles> is A beta-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity. It has the role of metabolite .  It is also related to or classified as tertiary alcohol  .     It is also related to or classified as enone  . It is also related to or classified as beta-triketone , organic heterotricyclic compound , bridged compound , cyclic ether , cyclic ketone , beta-diketone , aromatic ketone .


The molecule <smiles>C1=CC=C(C=C1)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl</smiles> is a tetrachlorobiphenyl that is biphenyl in which one of the phenyl groups is substituted by chlorines at positions 2, 3, 5, and 6. It is a tetrachlorobiphenyl and a tetrachlorobenzene.


The molecule <smiles>CC(C)=CCC1CC2(CC=C(C)C)C(=O)C3=C(OC(C3)C(C)(C)O)C(C(=O)c3ccccc3)(C2=O)C1(C)C</smiles> <smiles>CC(C)=CCC1CC2(CC=C(C)C)C(=O)C3=C(OC(C3)C(C)(C)O)C(C(=O)c3ccccc3)(C2=O)C1(C)C</smiles> is A beta-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as tertiary alcohol  .     It is also related to or classified as enone  . It is also related to or classified as organic heterotricyclic compound , bridged compound , cyclic ether , cyclic ketone , beta-diketone , aromatic ketone .


The molecule <smiles>CC(C)[NH2+]CC(O)c1ccc(NS(C)(=O)=O)cc1</smiles> <smiles>CC(C)[NH2+]CC(O)c1ccc(NS(C)(=O)=O)cc1</smiles> is an ammonium ion resulting from the protonation of the nitrogen of the secondary amino group of sotalol. It is a conjugate acid of sotalol . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O)O</smiles> is a glycosylmannose that is D-mannopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactofuranosyl derivative. It derives from a beta-D-galactofuranose and a D-mannopyranose.


The molecule <smiles>C=1(C(=CC=CC1)N)C(CC(O)=O)=O</smiles> <smiles>C=1(C(=CC=CC1)N)C(CC(O)=O)=O</smiles> is A 3-oxo monocarboxylic acid that is benzoylacetic acid substituted at position 2 on the benzene ring by an amino group. It has the role of bacterial metabolite . Its functional parent is 3-phenylpropionic acid . It is a conjugate acid of 2-aminobenzoylacetate . It is also related to or classified as 3-oxo monocarboxylic acid , substituted aniline .


The molecule <smiles>CC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)(C(=O)C3=C2OC(C)(C)C(C3)OO)C1(C)C</smiles> <smiles>CC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)(C(=O)C3=C2OC(C)(C)C(C3)OO)C1(C)C</smiles> is A beta-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent .   It is also related to or classified as peroxol  .    It is also related to or classified as enone  . It is also related to or classified as beta-triketone , organic heterotricyclic compound , bridged compound , cyclic ether , cyclic ketone , beta-diketone , aromatic ketone .


The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)N)C)CC(=O)O)(C)CCC(=O)O)/C)CCC(=O)O)(C)C)CCC(=O)O)(C)CC(=O)N.[Co+2]</smiles> is a cobyrinic acid a,c diamide. It is a conjugate acid of a cob(II)yrinic acid a,c diamide(4-).


The molecule <smiles>O[C@H]([C@@H](O)C([O-])=O)C(O)=O</smiles> <smiles>O[C@H]([C@@H](O)C([O-])=O)C(O)=O</smiles> is L-tartrate(1-). It is a conjugate acid of L-tartrate(2-) . It is also related to or classified as 3-carboxy-2,3-dihydroxypropanoate  .


The molecule <smiles>CC1CC(=O)C2(O)C3=C(C=CC2(O)C1)C(=O)c1c(O)cccc1C3=O</smiles> <smiles>CC1CC(=O)C2(O)C3=C(C=CC2(O)C1)C(=O)c1c(O)cccc1C3=O</smiles> is an angucycline antibiotic that is 3,4,4a,12b-tetrahydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 4a, 8 and 12b and a methyl group at position 3. It is isolated from the culture broth of Amycolatopsis sp.MJ950-89F4 and exhibits a broad spectrum of antibacterial potential. It has the role of antibacterial agent . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as phenols  . It is also related to or classified as p-quinones , angucycline antibiotic .


The molecule <smiles>CC1=C(C=CC(=C1)C[C@@H](C(=O)O)N)O</smiles> is a tyrosine derivative that is L-tyrosine in which the hydrogen at position 3 on the phenyl ring is replaced by a methyl group. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 3-methyl-L-tyrosine zwitterion.


The molecule <smiles>O1[C@@H]([C@@]2([C@@](O)([C@H](OC2)C3=CC(OC)=C(O)C=C3)C1)[H])C4=CC(OC)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4</smiles> <smiles>O1[C@@H]([C@@]2([C@@](O)([C@H](OC2)C3=CC(OC)=C(O)C=C3)C1)[H])C4=CC(OC)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4</smiles> is 4-[(1s,3as,4r,6ar)-3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1h,3h-furo[3,4-c]furan-1-yl]-2-methoxyphenyl beta-d-glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>[H][C@@]1(O[C@H](CCCCCCCCCCCC\C=C\C(CCCCCCCC2NCCc3cc(O)c(O)cc23)OC)[C@@H](C)N)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(O[C@H](CCCCCCCCCCCC\C=C\C(CCCCCCCC2NCCc3cc(O)c(O)cc23)OC)[C@@H](C)N)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosphingolipid isolated from a marine sponge Oceanapia sp. that exhibits antifungal activity against fluconazole-resistant yeast Candida glabrata with an MIC value of 30 mug/ml. It has the role of metabolite . It has the role of antifungal agent . Its functional parent is beta-D-galactose .  It is also related to or classified as ether  . It is also related to or classified as glycosphingolipid , dihydroxyquinoline .


The molecule <smiles>OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc1ccc(NC(=O)CBr)cc1)CC(O)=O</smiles> <smiles>OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc1ccc(NC(=O)CBr)cc1)CC(O)=O</smiles> is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-(2-bromoacetamido)benzyl group at the 2-position. Its functional parent is DOTA . It is also related to or classified as tetracarboxylic acid , azamacrocycle .


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(CC[C@H](C7)O)C)C</smiles> is a steroidal acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of any 3alpha-hydroxy bile acid; major species at pH 7.3.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(C4=CC=CC=C4N)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(C4=CC=CC=C4N)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2-aminobenzoylacetyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC[C@H]1CC(=O)O[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2nc(cs2)C(=O)N1</smiles> <smiles>CC[C@H]1CC(=O)O[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2nc(cs2)C(=O)N1</smiles> is A cyclodepsipeptide isolated from Lyngbya confervoides and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as macrocycle  .


The molecule <smiles>[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)C[C@H](O)CC2(C)C)C(C)=C4</smiles> <smiles>[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)C[C@H](O)CC2(C)C)C(C)=C4</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. It is also related to or classified as ent-kaurane diterpenoid .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(C)C1=C(C2=C(C3=CC=CC(=C3C=C2)C)C(=O)C1=O)O</smiles> is a diterpenoid with a fatty acyl side chain isolated from Salvia miltiorrhiza and has been shown to inhibit platelet aggregation induced by arachidonic acid. It has a role as a metabolite and a platelet aggregation inhibitor. It is a fatty acid ester, a diterpenoid, a member of phenanthrenes and a member of p-quinones. It derives from an oleic acid.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC(C)C)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC(C)C)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-methylpentanoic acid. Its functional parent is isocaproic acid . It is a conjugate acid of 4-methylpentanoyl-CoA(4-) . It is also related to or classified as methyl-branched fatty acyl-CoA , short-chain fatty acyl-CoA .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C(CCCCCCCCCCC4CC4CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCCCCCCCCCC)O)O)O)O)O)O)O)O</smiles> is a trehalose mycolate compound consisting of two C58 mycolate groups attached to the 6- and 6'-positions of alpha,alpha'-trehalose. A mycobacterial cell wall glycolipid. It has a role as a bacterial metabolite and an antineoplastic agent. It is a polyacyl alpha,alpha-trehalose and a trehalose mycolate.


The molecule <smiles>COc1cc2O[C@H]([C@H](C)c2cc1O)c1ccccc1</smiles> <smiles>COc1cc2O[C@H]([C@H](C)c2cc1O)c1ccccc1</smiles> is A member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a methyl group at position 3 and a phenyl group at position 2. Isolated from  Dalbergia louveli, it exhibits antiplasmodial activity. It has the role of metabolite . It has the role of antiplasmodial drug . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , 1-benzofurans .


The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1(O)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1(O)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A steroid that consists of androstane having double bonds at positions 1 and 4, two keto groups at positions 3 and 17 and a hydroxy group at position 9. It is also related to or classified as 17-oxo steroid  .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as 9-hydroxy steroid .


The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O</smiles> is a flavanone 7-O-beta-D-glucoside that is (S)-naringenin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite, a hypoglycemic agent, an antilipemic drug and an antibacterial agent. It is a flavanone 7-O-beta-D-glucoside, a dihydroxyflavanone, a monosaccharide derivative, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.


The molecule <smiles>C1=CC=CC(/C=C/C2=CC(C[C@](O2)(C[C@H]3CC=CC(O3)=O)[H])=O)=C1</smiles> <smiles>C1=CC=CC(/C=C/C2=CC(C[C@](O2)(C[C@H]3CC=CC(O3)=O)[H])=O)=C1</smiles> is A pyranone isolated from the trunk barks of Cryptocarya obovata and has been shown to exhibit cytotoxicity against the KB cell line. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as 4-pyranones , 2-pyranones .


The molecule <smiles>CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A cholestanoid that consists of 3-oxocholest-4-ene bearing a hydroxy substituent at position 26. Its functional parent is cholest-4-en-3-one .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 26-hydroxy steroid , cholestanoid .


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(C(=O)[O-])O)O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(C(=O)[O-])O)O)O)O)O)O.[Ca+2]</smiles> is the calcium salt of (2xi)-D-gluco-heptonic acid. It is used as a calcium supplement for treatment of hypocalcaemia. It contains a (2xi)-D-gluco-heptonate.


The molecule <smiles>[H][C@@]1(CC=CC(=O)O1)C[C@@H]1C[C@@]2([H])C[C@@](O1)(Oc1c(C(=O)\C=C\c3ccccc3)c(O)cc(O)c21)\C=C\c1ccccc1</smiles> <smiles>[H][C@@]1(CC=CC(=O)O1)C[C@@H]1C[C@@]2([H])C[C@@](O1)(Oc1c(C(=O)\C=C\c3ccccc3)c(O)cc(O)c21)\C=C\c1ccccc1</smiles> is A member of the class of chalcones isolated from the trunk barks of Cryptocarya obovata and has been shown to exhibit cytotoxicity against the KB cell line. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as delta-lactone  . It is also related to or classified as chalcones  . It is also related to or classified as phenols  . It is also related to or classified as cyclic ether .


The molecule <smiles>[Na+].[Na+].[Na+].CC(\C=C\C=C1\N(CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=C/C=C/C1=[N+](CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].[Na+].CC(\C=C\C=C1\N(CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=C/C=C/C1=[N+](CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is an organic sodium salt which is the trisodium salt of tetrasulfocyanine acid. It is an in vivo near-IR fluorescent probe for tumour imaging. It has the role of fluorescent probe . It is also related to or classified as organic sodium salt .


The molecule <smiles>C(CC/C=C\\C/C=C\\C/C=C\\CC1C(O1)CCCC(=O)[O-])CCO</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-eicosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a polyunsaturated fatty acid anion and a hydroxy fatty acid anion. It derives from a 5,6-EET(1-). It is a conjugate base of a 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoic acid.


The molecule <smiles>C1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)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)O</smiles> <smiles>C1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)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)O</smiles> is A linear mannotriose consisting of three D-mannopyranose units joined by beta(1->2)-linkages. It is also related to or classified as mannotriose .


The molecule <smiles>O1C(C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)COC6OC(C(O)C(O)C6O)C</smiles> <smiles>O1C(C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)COC6OC(C(O)C(O)C6O)C</smiles> is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4h-chromen-3-yl 6-o-(6-deoxyhexopyranosyl)-4-o-[(2e)-3-(4-hydroxyphenyl)-2-propenoyl]hexopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])C(C)=C(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]1(C)CO[C@@H](CO)O2</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])C(C)=C(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]1(C)CO[C@@H](CO)O2</smiles> is A triterpenoid saponin thatr is the beta-D-glucopyranosyl ester of 3,23-O-hydroxyethylidene-3beta,23-dihydroxyurs-12,19(20)-dien-28-oic acid. Isolated from Ilex oblonga, it exhibits activity against TMV. It has the role of antiviral agent . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as carboxylic ester  . It is also related to or classified as oxacycle , triterpenoid saponin , monosaccharide derivative , hexacyclic triterpenoid .


The molecule <smiles>NC(CCC(O)=O)C=C</smiles> <smiles>NC(CCC(O)=O)C=C</smiles> is A gamma-amino acid having a gamma-vinyl GABA structure. It is an irreversible inhibitor of gamma-aminobutyric 664 acid transaminase. It has the role of anticonvulsant . It has the role of EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor . It is also related to or classified as gamma-amino acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a fatty acid anion 18:0 that is the conjugate base of octadecanoic acid (stearic acid). Stearates have a variety of uses in the pharmaceutical industry. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 18:0 and a 2-saturated fatty acid anion. It is a conjugate base of an octadecanoic acid.


The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c(C3CCC(=O)N3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1Cc2c(O)cc(O)c(C3CCC(=O)N3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is 8-(2-Pyrrolidinone-5-yl)-(-)-epicatechin. It has the role of metabolite . It is also related to or classified as catechin  .


The molecule <smiles>CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O</smiles> <smiles>CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O</smiles> is the L-valinyl ester of ganciclovir, into which it is rapidly converted by intestinal and hepatic esterases. It is a synthetic analogue of 2'-deoxyguanosine. It has the role of antiviral drug . It has the role of prodrug . Its functional parent is guanine . Its functional parent is ganciclovir . It is also related to or classified as purines , L-valyl ester .


The molecule <smiles>CC(=O)NC(CSC1=CC(=C(C=C1)NC(=O)C2=C(N=CC=C2)Cl)C3=CC=C(C=C3)Cl)C(=O)O</smiles> is a member of biphenyls, a member of monochlorobenzenes and a pyridinecarboxamide. It derives from a boscalid.


The molecule <smiles>[H]C(CC(O)=O)=CC(O)=O</smiles> <smiles>[H]C(CC(O)=O)=CC(O)=O</smiles> is A pentenedioic acid that is pent-2-ene substituted by carboxy groups at positions 1 and 5. It has the role of human metabolite . It is a conjugate acid of glutaconate(1-) . It is also related to or classified as pentenedioic acid .


The molecule <smiles>O[C@@H]1Cc2c(O)c(C3CCC(=O)N3)c(O)cc2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1Cc2c(O)c(C3CCC(=O)N3)c(O)cc2O[C@@H]1c1ccc(O)c(O)c1</smiles> is 6-(2-Pyrrolidinone-5-yl)-(-)-epicatechin. It has the role of metabolite . It is also related to or classified as catechin  .


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O</smiles> is an oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, D-tryptophyl, leucyl, arginyl, prolyl and glycinamide residues joined in sequence. It is an agonist analogue of gonadotropin-releasing hormone. It has the role of antineoplastic agent . It has the role of contraceptive drug . It has the role of gonadotropin releasing hormone agonist . It is also related to or classified as oligopeptide  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C=O)O)O)N)O)O)N</smiles> is an aldehyde resulting from the oxidation of the primary hydroxy group of paromamine to the corresponding aldehyde. It is an aminoglycoside, a primary amino compound, a triamine and an aldehyde. It derives from a paromamine. It is a conjugate base of a 6'-oxoparomamine(3+).


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(C4=CC=CC=C4N)=O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(C4=CC=CC=C4N)=O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-aminobenzoylacetic acid. It has the role of bacterial metabolite . It is a conjugate acid of 2-aminobenzoylacetyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(Oc2c(C)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2-c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(C)c2O)c1O</smiles> <smiles>Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(Oc2c(C)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2-c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(C)c2O)c1O</smiles> is Pyrolaside B. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1</smiles> <smiles>CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1</smiles> is A hexose derivative that is 2,3:4,5-di-O-isopropylidene-beta-D-fructopyranose in which the hydroxy group has been converted to the corresponding sulfamate ester. It blocks voltage-dependent sodium channels and is used as an antiepileptic and for the prevention of migraine. It has the role of anticonvulsant . It has the role of sodium channel blocker . It is also related to or classified as sulfamate ester , cyclic ketal , ketohexose derivative .


The molecule <smiles>CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1</smiles> is a monocarboxylic acid amide that is acetamide substituted by a chloro group at position 2 and a 2-ethoxyethyl and a 2-methyl-1-phenylprop-1-en-1-yl at the nitrogen atom. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a herbicide. It is an olefinic compound, an organochlorine compound, an ether and a monocarboxylic acid amide.


The molecule <smiles>O1[C@@H](OC2=CC=3O[C@@H](CC(=O)C3C=C2)C4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4)[C@H](O)[C@](O)(C1)CO</smiles> <smiles>O1[C@@H](OC2=CC=3O[C@@H](CC(=O)C3C=C2)C4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4)[C@H](O)[C@](O)(C1)CO</smiles> is Liguiritigenin-7-O-beta-D-apiosyl-4'-O-beta-D-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC=1C=C(O)C=C2C1C=C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(C)=O)O)O)O)C(=[O+]2)C4=CC=C(O)C(=C4)O</smiles> <smiles>OC=1C=C(O)C=C2C1C=C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(C)=O)O)O)O)C(=[O+]2)C4=CC=C(O)C(=C4)O</smiles> is an anthocyanin cation consisting of cyanidin having a 6-O-acetyl-beta-D-glucosyl residue attached at the 3-hydroxy position. It has the role of plant metabolite . Its functional parent is cyanidin cation . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  . It is also related to or classified as acetate ester  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CCC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(=O)CC)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)[C@H]21)-c1cccnc1)OC(C)=O</smiles> <smiles>CCC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(=O)CC)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)[C@H]21)-c1cccnc1)OC(C)=O</smiles> is A sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has the role of acyl-CoA:cholesterol acyltransferase 2 inhibitor . It has the role of Aspergillus metabolite .    It is also related to or classified as acetate ester  . It is also related to or classified as pyridines , sesquiterpenoid , organic heterotetracyclic compound .


The molecule <smiles>Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O</smiles> <smiles>Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O</smiles> is benzophenone substituted on one of the phenyl rings at C-3 and C-4 by hydroxy groups and at C-5 by a nitro group, and on the other phenyl ring by a methyl group at C-4. It is an inhibitor of catechol O-methyltransferase. It has the role of EC 2.1.1.6 (catechol O-methyltransferase) inhibitor . It has the role of antiparkinson drug .  It is also related to or classified as catechols  . It is also related to or classified as benzophenones , 2-nitrophenols .


The molecule <smiles>C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4CC(=O)OC4)O)CC[C@]5([C@@]3([C@@H](C[C@@H](C5)O)O)CO)O)O</smiles> is a hexahydroxy steroidal lactone that is the 20,22-dihydro derivative of ouabagenin. It is a 1-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid, a 19-hydroxy steroid, a 3beta-hydroxy steroid and a 5beta-hydroxy steroid. It derives from an ouabagenin.


The molecule <smiles>CCCCCCCCCCCC[C@H](C)C(=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</smiles> <smiles>CCCCCCCCCCCC[C@H](C)C(=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</smiles> is A (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methyltetradecanoic acid. It is a conjugate acid of (2S)-2-methyltetradecanoyl-CoA(4-) . It is also related to or classified as (2S)-2-methylacyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  .


The molecule <smiles>CCC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)[C@H]21)-c1cccnc1)OC(=O)CC</smiles> <smiles>CCC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)[C@H]21)-c1cccnc1)OC(=O)CC</smiles> is A sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has the role of acyl-CoA:cholesterol acyltransferase 2 inhibitor . It has the role of Aspergillus metabolite .    It is also related to or classified as acetate ester  . It is also related to or classified as pyridines , sesquiterpenoid , organic heterotetracyclic compound .


The molecule <smiles>Clc1ccc2nsnc2c1NC1=NCCN1</smiles> <smiles>Clc1ccc2nsnc2c1NC1=NCCN1</smiles> is 2,1,3-Benzothiadiazole substituted at C-4 by a Delta(1)-imidazolin-2-ylamino group and at C-4 by a chloro group.  It is an agonist at alpha2-adrenergic receptor sites. It has the role of alpha-adrenergic agonist . It has the role of muscle relaxant . It is also related to or classified as imidazoles , benzothiadiazole .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as stearoyl (octadecanoyl). It has a role as a metabolite. It derives from an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(=O)CC)[C@@]3(C)Oc4cc(oc(=O)c4[C@H](O)[C@H]23)-c2cccnc2)[C@]1(C)COC(C)=O</smiles> <smiles>CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(=O)CC)[C@@]3(C)Oc4cc(oc(=O)c4[C@H](O)[C@H]23)-c2cccnc2)[C@]1(C)COC(C)=O</smiles> is A sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has the role of acyl-CoA:cholesterol acyltransferase 2 inhibitor . It has the role of Aspergillus metabolite .    It is also related to or classified as acetate ester  . It is also related to or classified as pyridines , sesquiterpenoid , organic heterotetracyclic compound .


The molecule <smiles>CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1</smiles> <smiles>CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1</smiles> is A pyridine-2-sulfonamide substituted at C-5 by a trifluoromethyl group and at the sulfonamide nitrogen by a dihydropyrone-containing m-tolyl substituent. It is an HIV-1 protease inhibitor. It has the role of HIV protease inhibitor . It has the role of antiviral drug . It is also related to or classified as sulfonamide  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=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/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>Oc1cc(O)c2cc(O)c([o+]c2c1)-c1ccc(O)c(O)c1</smiles> <smiles>Oc1cc(O)c2cc(O)c([o+]c2c1)-c1ccc(O)c(O)c1</smiles> is an anthocyanidin cation that is flavylium substituted at positions 3, 3', 4', 5 and 7 by hydroxy groups. It has the role of antioxidant . It has the role of metabolite . It has the role of neuroprotective agent . It is a conjugate acid of cyanidin(1-) . It is also related to or classified as 5-hydroxyanthocyanidin  .


The molecule <smiles>C[NH+](C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O</smiles> is an organic cation obtained by protonation of the tertiary amino group of (R,R)-tramadol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R,R)-tramadol. It is an enantiomer of a (S,S)-tramadol(1+).


The molecule <smiles>CCC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(=O)CC)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)[C@H]21)-c1cccnc1)OC(=O)CC</smiles> <smiles>CCC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(=O)CC)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)[C@H]21)-c1cccnc1)OC(=O)CC</smiles> is A  sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against  acyl-CoA:cholesterol acyltransferase 2. It has the role of acyl-CoA:cholesterol acyltransferase 2 inhibitor . It has the role of Aspergillus metabolite .   It is also related to or classified as carboxylic ester  . It is also related to or classified as pyridines , sesquiterpenoid , organic heterotetracyclic compound .


The molecule <smiles>CC\C=C\CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> <smiles>CC\C=C\CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> is A polypeptide that is a synthetic analogue of human GRF (Growth Releasing Factor) comprised of the 44 amino-acid sequence of human GRF with a hex-3-enoyl moiety attached to the tyrosine residue at the N-terminal part of the molecule. It is used to stimulate human GRF receptors. It is also related to or classified as polypeptide  . It is also related to or classified as peptide hormone .


The molecule <smiles>CCCCCC(=O)O</smiles> is a C6, straight-chain saturated fatty acid. It has a role as a human metabolite and a plant metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a hexanoate.


The molecule <smiles>CC(C)=CCc1c2OC(C)(C)C=Cc2c(O)c2c1oc1cc(O)c(O)cc1c2=O</smiles> <smiles>CC(C)=CCc1c2OC(C)(C)C=Cc2c(O)c2c1oc1cc(O)c(O)cc1c2=O</smiles> is A member of the class of  pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by hydroxy groups at positions 5, 8 and 9, geminal methyl groups at position 2 and a prenyl group at position 12. Isolated from Garcinia lancilimba, it exhibits inhibitory effects on human cancer cell line. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as polyphenol , pyranoxanthones .


The molecule <smiles>OC(=O)[C@@H](S)[C@@H](S)C(O)=O</smiles> <smiles>OC(=O)[C@@H](S)[C@@H](S)C(O)=O</smiles> is A sulfur-containing carboxylic acid that is succinic acid bearing two mercapto substituents at positions 2 and 3. A lead chelator used as an antedote to lead poisoning. It has the role of chelator . It is also related to or classified as dithiol , sulfur-containing carboxylic acid , dicarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylpalmitic acid, It is a methyl-branched fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a 3-methylpalmitoyl-CoA(4-).


The molecule <smiles>CC(C)=CCc1c(O)c2c(oc3c(O)c(O)ccc3c2=O)c2C=CC(C)(C)Oc12</smiles> <smiles>CC(C)=CCc1c(O)c2c(oc3c(O)c(O)ccc3c2=O)c2C=CC(C)(C)Oc12</smiles> is A member of the class of  pyranoxanthones that is 3H,7H-pyrano[2,3-c]xanthen-7-one substituted by hydroxy groups at positions 6, 10 and 11, geminal methyl groups at position 3 and a prenyl group at position 5. Isolated from Garcinia lancilimba, it exhibits inhibitory effects on human cancer cell line. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as polyphenol , pyranoxanthones .


The molecule <smiles>CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1</smiles> <smiles>CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1</smiles> is A sulfonamide that is N-phenylmethanesulfonamide in which the phenyl group is substituted at position 4 by a 1-hydroxy-2-(isopropylamino)ethyl group. It has both beta-adrenoreceptor blocking (Vaughan Williams Class II) and cardiac action potential duration prolongation (Vaughan Williams Class III) antiarrhythmic properties. It is used (usually as the hydrochloride salt) for the management of ventricular and supraventricular arrhythmias. It has the role of beta-adrenergic antagonist . It has the role of xenobiotic . It has the role of anti-arrhythmia drug . It has the role of environmental contaminant .  It is also related to or classified as sulfonamide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as ethanolamines , secondary amino compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has a role as an antineoplastic agent, an epitope, an antigen, an immunological adjuvant and an allergen. It derives from an alpha-D-galactose.


The molecule <smiles>[H][C@@]12CC[C@H](C)[C@]3(CC1(C)C)[C@@H](Cn1c(O)nc4c(O)ncnc14)C(=O)C[C@]23[H]</smiles> <smiles>[H][C@@]12CC[C@H](C)[C@]3(CC1(C)C)[C@@H](Cn1c(O)nc4c(O)ncnc14)C(=O)C[C@]23[H]</smiles> is 6-(9'-Purine-6',8'-diolyl)-2beta-suberosanone. It has the role of metabolite . It is also related to or classified as oxopurine .


The molecule <smiles>[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C</smiles> <smiles>[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C</smiles> is an aspartic acid derivative obtained by formal condensation of the primary amino group of (2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-ylamine with the carboxy group of N(2)(-quinolin-2-ylcarbonyl)-L-asparagine. An inhibitor of HIV-1 protease. It has the role of HIV protease inhibitor . It has the role of antiviral drug . It is also related to or classified as quinolines , L-asparagine derivative .


The molecule <smiles>C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NO</smiles> is a pyridine having a 4-hydroxyaminobenzenesulfonamido group at the 2-position. It has a role as a drug metabolite and an allergen. It is a member of pyridines and a sulfonamide. It derives from a sulfanilamide.


The molecule <smiles>O[C@@]12[C@@]([C@@](O)([C@@H](OC(=O)/C=C/C3=CC=C(O)C=C3)C1)C)(C(OC=C2C(OC)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[H]</smiles> <smiles>O[C@@]12[C@@]([C@@](O)([C@@H](OC(=O)/C=C/C3=CC=C(O)C=C3)C1)C)(C(OC=C2C(OC)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[H]</smiles> is Methyl (1s,4ar,6s,7r,7as)-1-(beta-d-glucopyranosyloxy)-4a,7-dihydroxy-6-{[(2e)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>C1=CC(=C(C(=C1)O)C([O-])=O)O</smiles> <smiles>C1=CC(=C(C(=C1)O)C([O-])=O)O</smiles> is A dihydroxybenzoate that is the conjugate base of 2,6-dihydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxybenzoate  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]2(C)CO)[C@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]2(C)CO)[C@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Pulsatilla saponin D. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>C#CCN[C@@H]1CCc2ccccc12</smiles> <smiles>C#CCN[C@@H]1CCc2ccccc12</smiles> is an indane that consists of 1-aminoindane bearing an N-propargyl substituent. A selective, irreversible monoamine oxidase-B inhibitor. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor . It has the role of neuroprotective agent . It is also related to or classified as secondary amine  .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as indanes .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-stearoyl-sn-glycero-3-phosphoethanolamine. It is a lysophosphatidylethanolamine zwitterion 18:0 and a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-stearoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CC1=CC=C(CO)C=C1</smiles> <smiles>CC1=CC=C(CO)C=C1</smiles> is A methylbenzyl alcohol in which the methyl substituent is para to the hydroxymethyl group. It has the role of fragrance . It has the role of xenobiotic metabolite . It is also related to or classified as methylbenzyl alcohol , toluenes .


The molecule <smiles>CC(C)\C=C1NC(=O)C=C/1C</smiles> <smiles>CC(C)\C=C1NC(=O)C=C/1C</smiles> is Pulchellalactum. It has the role of metabolite . It is also related to or classified as pyrroline  .


The molecule <smiles>CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1</smiles> <smiles>CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1</smiles> is an aromatic ketone that is 3-(propylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is replaced by a 2-(3-phenylpropanoyl)phenyl group. It is a class 1C antiarrhythmic drug with local anesthetic effects, and is used as the hydrochloride salt in the management of supraventricular and ventricular arrhythmias. It has the role of anti-arrhythmia drug . It is also related to or classified as secondary alcohol  . It is also related to or classified as secondary amino compound , aromatic ketone .


The molecule <smiles>C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(CC[C@H](O5)C(C)(C)O)C</smiles> is a tetracyclic triterpenoid isolated from Aglaia foveolata and Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a tertiary alcohol and a member of oxolanes. It derives from a hydride of a dammarane.


The molecule <smiles>CN(C)c1ccc(cc1)C(c1ccccc1)=C1C=CC(C=C1)=[N+](C)C</smiles> <smiles>CN(C)c1ccc(cc1)C(c1ccccc1)=C1C=CC(C=C1)=[N+](C)C</smiles> is an iminium ion obtained by dimethylation of the imino group of 4-{[4-(dimethylamino)phenyl](phenyl)methylene}cyclohexa-2,5-dien-1-imine. Used in the form of its chloride salt as a green-coloured dye. It has the role of antibacterial drug . It has the role of fluorochrome . It has the role of antifungal drug . It is also related to or classified as iminium ion .


The molecule <smiles>O=C1C=C2C3=CC[C@H]4CC5=C([C@@]4([C@]3(CC[C@]2(O)O[C@@H]1C(O)(C)C)C)C)NC=6C=CC=CC56</smiles> <smiles>O=C1C=C2C3=CC[C@H]4CC5=C([C@@]4([C@]3(CC[C@]2(O)O[C@@H]1C(O)(C)C)C)C)NC=6C=CC=CC56</smiles> is 7-hydroxypaxilline-13-ene. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC\C=C\C=C(/OC)C(O)C(C)CC(OC)\C=C\C=C\C1OC(=O)C=CC1OC</smiles> <smiles>CC\C=C\C=C(/OC)C(O)C(C)CC(OC)\C=C\C=C\C1OC(=O)C=CC1OC</smiles> is Pterocidin. It has the role of metabolite . It is also related to or classified as aliphatic alcohol  .


The molecule <smiles>[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC</smiles> <smiles>[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC</smiles> is A carboxylic ester resulting from the formal condensation of (S)-2-methylbutyric acid with the hydroxy group adjacent to the ring junction of (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid. Derived from microbial transformation of mevastatin, pravastatin is a reversible inhibitor of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA). The sodium salt is used for lowering cholesterol and preventing cardiovascular disease. It is one of the lower potency statins, but has the advantage of fewer side effects compared with lovastatin and simvastatin. It has the role of metabolite . It has the role of xenobiotic . It has the role of anticholesteremic drug . It has the role of environmental contaminant . Its functional parent is (S)-2-methylbutyric acid . Its functional parent is (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid . It is a conjugate acid of pravastatin(1-) . It is also related to or classified as carboxylic ester  . It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxy monocarboxylic acid , carbobicyclic compound , 3-hydroxy carboxylic acid , statin (semi-synthetic) .


The molecule <smiles>CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=CC=C5</smiles> is an iminium ion that is the free acid form of Guinee green B. It is a conjugate acid of a Guinee green B(1-).


The molecule <smiles>C(OC(/C=C\C1=CC=C(C=C1)O)=O)[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O2)OC=3C(C4=CC(=C(O)C=C4)O)=[O+]C5=C(C3)C(=CC(O)=C5)O</smiles> <smiles>C(OC(/C=C\C1=CC=C(C=C1)O)=O)[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O2)OC=3C(C4=CC(=C(O)C=C4)O)=[O+]C5=C(C3)C(=CC(O)=C5)O</smiles> is an anthocyanin cation that is cyanidin substituted at position 3 by a 6-O-(Z-4 coumaryl)-beta-D-glucosyl residue. Its functional parent is cis-4-coumaric acid . Its functional parent is cyanidin cation . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as anthocyanin cation  . It is also related to or classified as polyphenol , cinnamate ester , monosaccharide derivative .


The molecule <smiles>[H][C@@]1(CC[C@@H](C)c2c1cc(C)c1ncoc21)[C@@H](C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@H](C)c2c1cc(C)c1ncoc21)[C@@H](C)CCC=C(C)C</smiles> is seco-Pseudopteroxazole. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CSC)CN2CCC</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CSC)CN2CCC</smiles> is A diamine that is ergoline in which the beta-hydrogen at position 8 is replaced by a (methylthio)methyl group and the hydrogen attached to the piperidine nitrogen (position 6) is replaced by a propyl group. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used as the mesylate salt in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. It has the role of antiparkinson drug . It has the role of dopamine agonist . It is also related to or classified as diamine  .  It is also related to or classified as methyl sulfide  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>CC1=CC=CC=C1/C(=N\\NC2=NC(=CC(=N2)C)C)/C</smiles> is a member of the class of pyrimidines that is 2-hydrazino-4,6-dimethylpyrimidine in which the two amino hydrogens are replaced by a 1-(2-methylphenyl)ethylidene group. It is used for the control of fungal diseases in rice. It has a role as an antifungal agrochemical. It is a member of toluenes, a hydrazone and a pyrimidine fungicide.


The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(O)=O)O2</smiles> <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(O)=O)O2</smiles> is A molybdopterin that is the O-phospho derivative of [(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methanol. It is a conjugate acid of molybdopterin(3-) . It is also related to or classified as molybdopterins .


The molecule <smiles>[H][C@]12CC[C@H](C)c3c1c([C@@H](C[C@@H]2C)C=C(C)C)c(C)c1ncoc31</smiles> <smiles>[H][C@]12CC[C@H](C)c3c1c([C@@H](C[C@@H]2C)C=C(C)C)c(C)c1ncoc31</smiles> is Pseudopteroxazole. It has the role of metabolite . It is also related to or classified as tetralins .


The molecule <smiles>Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2[nH]1</smiles> <smiles>Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2[nH]1</smiles> is an N-acylglutamic acid in which the N-acyl group is specified as 4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor . It has the role of EC 2.1.1.45 (thymidylate synthase) inhibitor . It has the role of EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor . It is a conjugate acid of pemetrexed(2-) . It is also related to or classified as N-acyl-L-glutamic acid , pyrrolopyrimidine .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC/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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA(4-).


The molecule <smiles>OC(=O)c1c(O)cccc1O</smiles> <smiles>OC(=O)c1c(O)cccc1O</smiles> is A dihydroxybenzoic acid having the two hydroxy groups at the C-2 and C-6 positions. It has the role of metabolite . It is a conjugate acid of 2,6-dihydroxybenzoate . It is also related to or classified as dihydroxybenzoic acid , monocarboxylic acid .


The molecule <smiles>[H][C@]12OC(=O)[C@]3(O)C(=O)C(=C[C@]13CCC1C2=CCCC1(C)C)C(C)C</smiles> <smiles>[H][C@]12OC(=O)[C@]3(O)C(=O)C(=C[C@]13CCC1C2=CCCC1(C)C)C(C)C</smiles> is Przewalskin B. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>[Na+].[Na+].Oc1ccc(cc1C([O-])=O)N=Nc1ccc(O)c(c1)C([O-])=O</smiles> <smiles>[Na+].[Na+].Oc1ccc(cc1C([O-])=O)N=Nc1ccc(O)c(c1)C([O-])=O</smiles> is an organic sodium salt that is the disodium salt of 3,3'-azobis(6-hydroxybenzoic acid) (olsalazine). Effective in the treatment of inflammatory bowel disease and ulcerative colitis. Mechanism of action unknown, but appears to be topical. It has the role of non-steroidal anti-inflammatory drug . It has the role of prodrug . It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@@H]([C@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S/C=C/NC(=O)C)OS(=O)(=O)O</smiles> is a member of the class of carbapenems that is (5R,6R)-3-{[(E)-2-aminoethenyl]sulfanyl}-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid in which the free hydroxy and amino groups are carrying sulfo and acetyl substituents respectively. It has a role as a bacterial metabolite. It is a member of acetamides, an organosulfonic acid and a member of carbapenems.


The molecule <smiles>C1CCN(CC1)CC[C@](C2CCCC2)(C3=CC=CC=C3)O.Cl</smiles> is the hydrochloride salt of (S)-cycrimine. It is a hydrochloride and a cycrimine hydrochloride. It contains a (S)-cycrimine. It is an enantiomer of a (R)-cycrimine hydrochloride.


The molecule <smiles>C=1(C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC(/C=C\C3=CC=C(O)C(=C3)O)=O)=CC4=C([O+]1)C=C(O)C=C4O)C5=CC(=C(O)C(=C5)OC)OC</smiles> <smiles>C=1(C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC(/C=C\C3=CC=C(O)C(=C3)O)=O)=CC4=C([O+]1)C=C(O)C=C4O)C5=CC(=C(O)C(=C5)OC)OC</smiles> is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(Z-caffeoyl)-beta-D-glucosyl residue. Its functional parent is cis-caffeic acid . Its functional parent is malvidin . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as anthocyanin cation  . It is also related to or classified as polyphenol , aromatic ether , cinnamate ester , monosaccharide derivative .


The molecule <smiles>[H][C@@]1(C[C@]([H])([C@H](OC)O1)[C@]1([H])CC=C2[C@@]1(C)C[C@@H](OC(C)=O)[C@@]1([H])[C@@]2(C)[C@@H](C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)OC(C)=O)[C@@H](O)C(C)(C)O</smiles> <smiles>[H][C@@]1(C[C@]([H])([C@H](OC)O1)[C@]1([H])CC=C2[C@@]1(C)C[C@@H](OC(C)=O)[C@@]1([H])[C@@]2(C)[C@@H](C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)OC(C)=O)[C@@H](O)C(C)(C)O</smiles> is Protoxylocarpin E. It has the role of metabolite . It is also related to or classified as limonoid .


The molecule <smiles>COc1nc(N)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>COc1nc(N)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A purine nucleoside in which O-methylguanine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. Inhibits DNA synthesis and causes cell death; a prodrug of 9-beta-D-arabinofuranosylguanine (ara-G). It has the role of antineoplastic agent . It has the role of prodrug . It has the role of DNA synthesis inhibitor . Its functional parent is guanine . Its functional parent is 9-beta-D-arabinofuranosylguanine . It is also related to or classified as purine nucleoside , beta-D-arabinoside , monosaccharide derivative .


The molecule <smiles>CC(=O)OCOC(=O)CN(CC1=CC2=C(C=C1OC(=O)C)OC3=C(C24C5=CC=CC=C5C(=O)O4)C=C(C(=C3)OC(=O)C)CN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C</smiles> is an organic heteropentacyclic compound that is calcein in which all four carboxy group hydrogens have been substituted by (acetyloxy)methoxy groups and the hyrodgens of the two hydroxy groups have been substituted by acetyl groups. It is a a non-fluorescent probe cleaved to a fluorescent probe by non-specific intracellular esterases. It has a role as a fluorochrome. It is an acetate ester, an organic heteropentacyclic compound, a gamma-lactone, an oxaspiro compound, a member of 2-benzofurans and a xanthene dye. It derives from a calcein.


The molecule <smiles>[O-]C(=O)CCS</smiles> <smiles>[O-]C(=O)CCS</smiles> is A fatty acid anion 3:0 that is the conjugate base of 3-mercaptopropanoic acid. It has the role of algal metabolite . It is also related to or classified as fatty acid anion 3:0  .


The molecule <smiles>[H][C@@]1(C[C@]([H])([C@@H](OC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)[C@@H](O)C(C)(C)O</smiles> <smiles>[H][C@@]1(C[C@]([H])([C@@H](OC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)[C@@H](O)C(C)(C)O</smiles> is Protoxylocarpin D. It has the role of metabolite . It is also related to or classified as limonoid .


The molecule <smiles>[H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1</smiles> <smiles>[H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1</smiles> is A quinolone that consists of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid bearing a cyclopropyl substituent at position 1, a fluoro substitiuent at position 6, a (4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl group at position 7 and a methoxy substituent at position 8. A member of the fluoroquinolone class of antibacterial agents. It has the role of antibacterial drug . It is also related to or classified as quinolone , quinolinemonocarboxylic acid , aromatic ether , cyclopropanes , pyrrolidinopiperidine , quinolone antibiotic , fluoroquinolone antibiotic .


The molecule <smiles>C[N+](C)(C)CCO</smiles> is a choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function. It has a role as a neurotransmitter, a nutrient, a human metabolite, a plant metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen.


The molecule <smiles>CSc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>CSc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A thiopurine that is inosine in which the aromatic hydroxy group is replaced by a methylsulfanediyl group. It is also related to or classified as purine ribonucleoside  . It is also related to or classified as thiopurine .


The molecule <smiles>COC1=C(C=C(C=C1)[C@H](C=C)C2=CC(=C(C=C2O)OC)O)O</smiles> is a member of the class of hydroquinones that is benzene-1,4-diol substituted by a methoxy group at position 5 and a prop-en-1-yl group at position 2 which in turn is substituted by a 3-hydroxy-4-methoxyphenyl group at position 1. It has been isolated from Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is an aromatic ether and a member of hydroquinones.


The molecule <smiles>[H][C@@]1(C[C@]([H])([C@H](OCC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)[C@@H](O)C(C)(C)OCC</smiles> <smiles>[H][C@@]1(C[C@]([H])([C@H](OCC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)[C@@H](O)C(C)(C)OCC</smiles> is Protoxylocarpin C. It has the role of metabolite . It is also related to or classified as limonoid .


The molecule <smiles>CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1</smiles> <smiles>CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4,4-difluorocyclohexanecarboxylic acid and the primary amino group of (1S)-3-[(3-exo)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropylamine. An antiretroviral drug, it prevents the interaction of HIV-1 gp120 and chemokine receptor 5 (CCR5) necessary for CCR5-tropic HIV-1 to enter cells. It has the role of antiviral drug . It has the role of HIV fusion inhibitor . It has the role of chemokine receptor 5 antagonist . It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as triazoles , azabicycloalkane .


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)O)O)O)O</smiles> is a flavanol that is 3,4-dihydro-2H-chromene which is substituted at positions 3, 4, 5, and 7 by hydroxy groups, and at position 2 by a 3,4,5-trihydroxyphenyl group. It is a hydroxyflavan, a member of catechols, a glycol, a member of resorcinols, a secondary alcohol and a polyphenol.


The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])([O-])=O)O2</smiles> <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])([O-])=O)O2</smiles> is the trianion of molybdopterin obtained by deprotonation of the phosphate and 7-SH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>OC(=O)\C=C/c1ccc(O)c(O)c1</smiles> <smiles>OC(=O)\C=C/c1ccc(O)c(O)c1</smiles> is the cis-isomer of caffeic acid. It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of cis-caffeate . It is also related to or classified as caffeic acid  .


The molecule <smiles>[H][C@@]1(C[C@]([H])([C@@H](OCC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)[C@@H](O)C(C)(C)O</smiles> <smiles>[H][C@@]1(C[C@]([H])([C@@H](OCC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)[C@@H](O)C(C)(C)O</smiles> is Protoxylocarpin B. It has the role of metabolite . It is also related to or classified as limonoid .


The molecule <smiles>CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCOCC2)c(F)c1</smiles> <smiles>CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCOCC2)c(F)c1</smiles> is an organofluorine compound that consists of 1,3-oxazolidin-2-one bearing an N-3-fluoro-4-(morpholin-4-yl)phenyl group as well as an acetamidomethyl group at position 5. A synthetic antibacterial agent that inhibits bacterial protein synthesis by binding to a site on 23S ribosomal RNA of the 50S subunit and prevents further formation of a functional 70S initiation complex. It has the role of antibacterial drug . It has the role of protein synthesis inhibitor .  It is also related to or classified as organofluorine compound  . It is also related to or classified as acetamides , morpholines , oxazolidinone .


The molecule <smiles>C[C@]12[C@H]3[C@@H]([C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)C(=C)C5)C(=O)OC</smiles> is a gibberellin ester that is the methyl ester of gibberellin A34. It is a gibberellin ester, a lactone and a methyl ester. It derives from a gibberellin A1 methyl ester.


The molecule <smiles>S1C(C(C)(C)C)=CC=2N=CN=C(N/N=C/C3=CC=C(OC)C=C3)C12</smiles> <smiles>S1C(C(C)(C)C)=CC=2N=CN=C(N/N=C/C3=CC=C(OC)C=C3)C12</smiles> is 4-methoxybenzaldehyde n-[6-(tert-butyl)thieno[3,2-d]pyrimidin-4-yl]hydrazone. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>[H][C@@]1(C[C@]([H])([C@H](OCC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)[C@@H](O)C(C)(C)O</smiles> <smiles>[H][C@@]1(C[C@]([H])([C@H](OCC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)[C@@H](O)C(C)(C)O</smiles> is Protoxylocarpin A. It has the role of metabolite . It is also related to or classified as limonoid .


The molecule <smiles>[H][C@]12C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]1(C)O2)C(\C)=C\c1csc(C)n1</smiles> <smiles>[H][C@]12C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]1(C)O2)C(\C)=C\c1csc(C)n1</smiles> is A macrocycle that is a lactam analogue of epothilone B. Binds directly to beta-tubulin subunits on microtubules, leading to suppression of microtubule dynamics. It has the role of antineoplastic agent . It has the role of microtubule-destabilising agent . It is also related to or classified as lactam  . It is also related to or classified as epoxide  .  It is also related to or classified as macrocycle  . It is also related to or classified as 1,3-thiazoles , beta-hydroxy ketone .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)[O-]</smiles> is a hexacosahexaenoate that is the conjugate base of (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid.


The molecule <smiles>C1=CC=C(C=C1)C2=NOC(=N2)C3=CC=CS3</smiles> is a 1,2,4-oxadizole in which the hydrogens at positions 3 and 5 have been replaced by phenyl and thiophen-2-yl groups, respectively. It is used as a broad spectrum nematicidal seed treatment. It has a role as a nematicide and an agrochemical. It is a member of thiophenes and a 1,2,4-oxadiazole.


The molecule <smiles>[H][C@@]1(C[C@@H](O)C=CC1=O)C(C=C)c1ccccc1</smiles> <smiles>[H][C@@]1(C[C@@H](O)C=CC1=O)C(C=C)c1ccccc1</smiles> is Propolis neoflavonoid 2. It has the role of metabolite . It is also related to or classified as olefinic compound .


The molecule <smiles>COc1c(O)cc2oc3cc(O)c4CCC(C)(C)Oc4c3c(=O)c2c1CC=C(C)C</smiles> <smiles>COc1c(O)cc2oc3cc(O)c4CCC(C)(C)Oc4c3c(=O)c2c1CC=C(C)C</smiles> is an  organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 5 and 9, a methoxy group at position 10, two methyl groups at position 2, a prenyl group at position 11 and an oxo group at position 12. It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as cyclic ether , organic heterotetracyclic compound , cyclic ketone .


The molecule <smiles>C(CC(C(=O)O)N)CP(=O)(O)O</smiles> is the 5-phosphono derivative of 2-aminopentanoic acid; acts as an N-methyl-D-aspartate receptor antagonist. It has a role as a NMDA receptor antagonist. It derives from a phosphonic acid and a 2-aminopentanoic acid.


The molecule <smiles>[H][C@]1(C[C@@H](O)C=CC1=O)C(C=C)c1ccccc1</smiles> <smiles>[H][C@]1(C[C@@H](O)C=CC1=O)C(C=C)c1ccccc1</smiles> is Propolis neoflavonoid 1. It has the role of metabolite . It is also related to or classified as olefinic compound .


The molecule <smiles>CC(O)=O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1</smiles> <smiles>CC(O)=O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1</smiles> is an acetate salt obtained by combining the nonapeptide leuprolide with acetic acid. A long lasting GnRH analog, LH-Rh agonist. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has the role of antineoplastic agent . It has the role of gonadotropin releasing hormone agonist . It is also related to or classified as acetate salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC2=CC=C(C=C2)C(F)(F)F)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-{3-[4-(trifluoromethyl)phenyl]propyl}-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a glucotriose consisting of D-glucopyranose, alpha-D-glucopyranose and beta-D-glucopyranose residues joined in sequence by two (1->4) glycosidic bonds. The configuration of the anomeric centre at the non-reducing terminus is not specified. It is a partially-defined glycan and a glucotriose.


The molecule <smiles>[H][C@@]1(O[C@]23[C@H](C[C@]4(O)C[C@]56OC(=O)[C@H](O)[C@@]5([H])OC(C)(C)[C@]6([H])CC[C@@]4([H])[C@@]2(C)[C@@H](O)C[C@]3([H])[C@@H]1C)OC(C)=O)[C@@]1([H])OC(=O)[C@@]2(C)O[C@@]12[H]</smiles> <smiles>[H][C@@]1(O[C@]23[C@H](C[C@]4(O)C[C@]56OC(=O)[C@H](O)[C@@]5([H])OC(C)(C)[C@]6([H])CC[C@@]4([H])[C@@]2(C)[C@@H](O)C[C@]3([H])[C@@H]1C)OC(C)=O)[C@@]1([H])OC(=O)[C@@]2(C)O[C@@]12[H]</smiles> is Propindilactone L. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>OC(=O)CCCCNC1(CCCCC1)c1ccccc1</smiles> <smiles>OC(=O)CCCCNC1(CCCCC1)c1ccccc1</smiles> is A fatty acid derivative consisting of valeric acid substituted at C-5 with an N-(1-phenylcyclohexyl)amino group. It has the role of metabolite . Its functional parent is valeric acid . It is also related to or classified as secondary amino compound , fatty acid derivative .


The molecule <smiles>CC1=C(N2C=CC=CC2=C1OC)C(=O)C3=CC(=C(C=C3)N)C(=O)[O-]</smiles> is an aminobenzoate that is the conjugate base of 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid.


The molecule <smiles>CCCC[C@H](O)\C=C\C=C\C(=O)CCCCCCCC(O)=O</smiles> <smiles>CCCC[C@H](O)\C=C\C=C\C(=O)CCCCCCCC(O)=O</smiles> is Porrigenic acid. It is also related to or classified as hydroxy fatty acid , octadecanoid , oxo fatty acid .


The molecule <smiles>CN(CCCCC(O)=O)c1ccc(cc1)\C=C\c1ccc(cc1)C#N</smiles> <smiles>CN(CCCCC(O)=O)c1ccc(cc1)\C=C\c1ccc(cc1)C#N</smiles> is A tertiary amino compound in which nitrogen is substituted by a methyl group, a 5-carboxypentyl group and a 4-[2-(4-cyanophenyl)vinyl]phenyl group. It is also related to or classified as nitrile  . It is also related to or classified as monocarboxylic acid , tertiary amino compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin d18:1 in whihc the acyl group specified is nonadecanoyl. It has a role as a mouse metabolite. It derives from a nonadecanoic acid.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)O)O)C(=O)O)O)O)O)O</smiles> is a branched amino tetrasaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (2->3) and (1->4), with an alpha-L-fucose residue linked (1->3) to the N-acetyl-D-glucosamine at the reducing end. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino tetrasaccharide.


The molecule <smiles>[H][C@]12CCC3=C4[C@]([H])(CC3)[C@@H](C[C@]43[C@@]1(CO)C=C[C@]1([H])[C@H](C)CN(C2)[C@]31O)C(=O)OC</smiles> <smiles>[H][C@]12CCC3=C4[C@]([H])(CC3)[C@@H](C[C@]43[C@@]1(CO)C=C[C@]1([H])[C@H](C)CN(C2)[C@]31O)C(=O)OC</smiles> is Pordamacrine B, (rel)-. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N</smiles> <smiles>Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N</smiles> is an aminopyrimidine that consists of 2,6-diaminopyrimidine bearing a bromo substituent at position 5, a 4-cyano-2,6-dimethylphenoxy substituent at position 4 and having a 4-cyanophenyl substituent attached to the 2-amino group. NNRTI of HIV-1, binds directly to RT and blocks RNA-dependent and DNA-dependent DNA polymerase activities. It has the role of antiviral agent . It has the role of HIV-1 reverse transcriptase inhibitor .  It is also related to or classified as organobromine compound  .  It is also related to or classified as dinitrile  . It is also related to or classified as aromatic ether , aminopyrimidine .


The molecule <smiles>CC1=CC(=C2C3=C1C(=O)C=C(C3=C(C(=C2O)O)[O-])O)O</smiles> is an organic anion resulting from the deprotonation of the 3-hydroxy group of 2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one; major microspecies at pH 7.3. It is a conjugate base of a 2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one.


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C</smiles> is a carotenone that is beta-carotene in which the 4 position has undergone formal oxidation to afford the corresponding ketone. Isolated as orange-red crystals, it is widely distributed in marine invertebrates. It has a role as a bacterial metabolite, a marine metabolite, an animal metabolite and a cofactor. It derives from a hydride of a beta-carotene.


The molecule <smiles>[H][C@]12CCC3=C4[C@]([H])(CC3)[C@@H](C[C@]43[C@@]1(CO)C=C[C@]1(O)[C@H](C)CN(C2)[C@]31O)C(=O)OC</smiles> <smiles>[H][C@]12CCC3=C4[C@]([H])(CC3)[C@@H](C[C@]43[C@@]1(CO)C=C[C@]1(O)[C@H](C)CN(C2)[C@]31O)C(=O)OC</smiles> is Pordamacrine A, (rel)-. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>[H][C@@]12CC[C@]3([H])O[C@@]([H])(CC[C@@]45C[C@]6([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])CC[C@]([H])(CC(=O)C[C@]9([H])[C@@H](OC)[C@@H](C[C@H](O)C[NH3+])O[C@@]9([H])C[C@@]([H])(O1)C(=C)[C@H](C)C2)O[C@]8([H])[C@]7([H])O4)[C@H]6O5)CC3=C</smiles> <smiles>[H][C@@]12CC[C@]3([H])O[C@@]([H])(CC[C@@]45C[C@]6([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])CC[C@]([H])(CC(=O)C[C@]9([H])[C@@H](OC)[C@@H](C[C@H](O)C[NH3+])O[C@@]9([H])C[C@@]([H])(O1)C(=C)[C@H](C)C2)O[C@]8([H])[C@]7([H])O4)[C@H]6O5)CC3=C</smiles> is an organic cation that is the conjugate acid of eribulin, obtained by protonation of the primary amino function. It is a conjugate acid of eribulin . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C[C@H](CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)CO</smiles> is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 26-hydroxy steroid, a 6-oxo steroid, a 22-hydroxy steroid and a phytoecdysteroid.


The molecule <smiles>COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1</smiles> <smiles>COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1</smiles> is A  flavanone glycoside that is  4'-methoxy-5,7-dihydroxyflavanone attached to a neohesperidose (alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose) residue via a glycosidic linkage. It has been isolated from the fruits of Poncirus trifoliata and exhibits inhibitory activity against liopolysaccharide (LPS)-induced prostaglandin E2 and interleukin-6 (IL-6) production. It has the role of plant metabolite . Its functional parent is 4'-methoxy-5,7-dihydroxyflavanone . It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as neohesperidoside  . It is also related to or classified as monomethoxyflavanone , flavanone glycoside , disaccharide derivative .


The molecule <smiles>[H][C@@]12CC[C@]3([H])O[C@@]([H])(CC[C@@]45C[C@]6([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])CC[C@]([H])(CC(=O)C[C@]9([H])[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@@]9([H])C[C@@]([H])(O1)C(=C)[C@H](C)C2)O[C@]8([H])[C@]7([H])O4)[C@H]6O5)CC3=C</smiles> <smiles>[H][C@@]12CC[C@]3([H])O[C@@]([H])(CC[C@@]45C[C@]6([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])CC[C@]([H])(CC(=O)C[C@]9([H])[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@@]9([H])C[C@@]([H])(O1)C(=C)[C@H](C)C2)O[C@]8([H])[C@]7([H])O4)[C@H]6O5)CC3=C</smiles> is A fully synthetic macrocyclic ketone analogue of marine sponge natural products. Inhibits growth phase of microtubules via tubulin-based antimitotic mechanism, which leads to G2/M cell-cycle block, disruption of mitotic spindles, and, ultimately, apoptotic cell death after prolonged mitotic blockage. It has the role of antineoplastic agent . It has the role of microtubule-destabilising agent .   It is also related to or classified as polyether  .  It is also related to or classified as macrocycle  . It is also related to or classified as polycyclic ether , cyclic ketone , primary amino compound , cyclic ketal .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H](C(O4)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)CO)CO)O)O</smiles> is a branched amino hexasaccharide comprised of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-glucosamine residues linked (2->3) and (1->3), to the N-acetyl-D-glucosamine residue of which is also linked (1->6) a linear trisaccharide sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-glucosamine residues linked (2->3) and (1->4). It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino hexasaccharide.


The molecule <smiles>C(C([O-])=O)NC(=N)N</smiles> <smiles>C(C([O-])=O)NC(=N)N</smiles> is A monocarboxylic acid anion that is the conjugate base of guanidinoacetic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O[C@@H]([C@H](O)C([O-])=O)C(O)=O</smiles> <smiles>O[C@@H]([C@H](O)C([O-])=O)C(O)=O</smiles> is D-tartrate(1-). It is a conjugate acid of D-tartrate(2-) . It is also related to or classified as 3-carboxy-2,3-dihydroxypropanoate  .


The molecule <smiles>COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O</smiles> <smiles>COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O</smiles> is an anthocyanidin cation that is delphinidin carrying methyl substituents at positions 3' and 5'. It has the role of metabolite . It has the role of biological pigment . Its functional parent is delphinidin . It is a conjugate acid of malvidin(1-) . It is also related to or classified as 5-hydroxyanthocyanidin  .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is Pomolic acid. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](OC)C(=O)[C@]1(C)[C@H](C[C@H]1OC[C@@]21OC(C)=O)OC)C3(C)C</smiles> <smiles>[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](OC)C(=O)[C@]1(C)[C@H](C[C@H]1OC[C@@]21OC(C)=O)OC)C3(C)C</smiles> is A tetracyclic diterpenoid that is 10-deacetylbaccatin III having O-methyl groups attached at positions 7 and 10 as well as an O-(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl group attached at position 13. Acts as a microtubule inhibitor, binds tubulin and promotes microtubule assembly and simultaneously inhibits disassembly. It has the role of antineoplastic agent . It has the role of microtubule-stabilising agent . Its functional parent is 10-deacetylbaccatin III . It is also related to or classified as tetracyclic diterpenoid .


The molecule <smiles>CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-dehydroacyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of pent-2-enoyl-CoA; major species at pH 7.3. It is a conjugate base of a pent-2-enoyl-CoA.


The molecule <smiles>CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is an N-acetyl-alpha-D-galactosaminide having a methyl substituent at the anomeric position. It is also related to or classified as N-acetyl-alpha-D-galactosaminide  .


The molecule <smiles>C=1(C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC(/C=C/C3=CC=C(O)C(=C3)O)=O)=CC4=C([O+]1)C=C(O)C=C4O)C5=CC(=C(O)C(=C5)OC)OC</smiles> <smiles>C=1(C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC(/C=C/C3=CC=C(O)C(=C3)O)=O)=CC4=C([O+]1)C=C(O)C=C4O)C5=CC(=C(O)C(=C5)OC)OC</smiles> is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(E-caffeoyl)-beta-D-glucosyl residue. Its functional parent is trans-caffeic acid . Its functional parent is malvidin . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as anthocyanin cation  . It is also related to or classified as polyphenol , aromatic ether , cinnamate ester , monosaccharide derivative .


The molecule <smiles>[H][C@@]1(CC[C@]([H])(O[C@H]2C[C@@](C)(O)[C@H](OC(=O)c3c(C)ccc(C)c3O)[C@H](C)O2)[C@@H](C)O1)O[C@@H]1C(=O)\C(=C(\C)O)C(=O)[C@@]2(O)C(=O)c3c(O)c4C(=O)C=C(OC)C(=O)c4c(C)c3C[C@@]12O</smiles> <smiles>[H][C@@]1(CC[C@]([H])(O[C@H]2C[C@@](C)(O)[C@H](OC(=O)c3c(C)ccc(C)c3O)[C@H](C)O2)[C@@H](C)O1)O[C@@H]1C(=O)\C(=C(\C)O)C(=O)[C@@]2(O)C(=O)c3c(O)c4C(=O)C=C(OC)C(=O)c4c(C)c3C[C@@]12O</smiles> is A carbohydrate-containing antibiotic isolated from the culture broth of Streptomyces sp.MK277-AF1. It exhibits potent antibacterial activity against several Gram-positive bacterial strains and is also found to be cytotoxic against a number of tumour cell lines. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent . Its functional parent is 3,6-dimethylsalicylic acid . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as glycoside  .   It is also related to or classified as enol  . It is also related to or classified as phenols  . It is also related to or classified as carbohydrate-containing antibiotic , p-quinones , pyrans , carbopolycyclic compound , benzoate ester .


The molecule <smiles>Cc1cn([C@@H]2O[C@H](CO)C=C2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@@H]2O[C@H](CO)C=C2)c(=O)[nH]c1=O</smiles> is A nucleoside analogue obtained by formal dehydration across positions 2 and 3 of thymidine. An inhibitor of HIV-1 reverse transcriptase. It has the role of antiviral agent . It has the role of antimetabolite . It has the role of EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor . Its functional parent is thymine . It is also related to or classified as dihydrofuran , nucleoside analogue , organic molecular entity .


The molecule <smiles>C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a phytosterol consiting of ergostane having double bonds at the 5,6- and 7,8-positions as well as a 3beta-hydroxy group. It is a 3beta-sterol, an ergostanoid and a member of phytosterols. It derives from a hydride of a 5alpha-ergostane.


The molecule <smiles>C(CC(=O)N[C@@H](CSCCl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N</smiles> is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a chloromethyl group. It has a role as an alkylating agent, a bacterial xenobiotic metabolite and a mouse metabolite. It is an organochlorine compound and a S-substituted glutathione. It is a conjugate acid of a S-(chloromethyl)glutathione(1-).


The molecule <smiles>OC1CC(O)C(O)C(O)CS(=O)CC(O)C(O)C(O)C(O)C1</smiles> <smiles>OC1CC(O)C(O)C(O)CS(=O)CC(O)C(O)C(O)C(O)C1</smiles> is Polyhydroxylated cyclic sulfoxide. It has the role of metabolite . It is also related to or classified as sulfoxide  .


The molecule <smiles>OCC1=CC(=O)C2=C(C)C[C@@H]([C@]3(C(=C)C(=O)O[C@@]3([C@@]12[H])[H])[H])O</smiles> <smiles>OCC1=CC(=O)C2=C(C)C[C@@H]([C@]3(C(=C)C(=O)O[C@@]3([C@@]12[H])[H])[H])O</smiles> is an azulenofuran that is 3-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione carrying additional hydroxy, methyl and hydroxymethyl substituents at positions 4, 6 and 9 respectively (the 3aR,4S,9aS,9bR-diastereomer). Found in chicory. It has the role of sedative . It has the role of antimalarial . 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 secondary alcohol  .    It is also related to or classified as enone  . It is also related to or classified as cyclic terpene ketone , sesquiterpene lactone , azulenofuran .


The molecule <smiles>CC(=C)C(=O)OCCOC(=O)C(=C)C</smiles> is the enoate ester that is the 1,2-bis(methacryloyl) derivative of ethylene glycol. It has a role as a cross-linking reagent, a polymerisation monomer and an allergen. It derives from an ethylene glycol and a methacrylic acid.


The molecule <smiles>[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])C[C@@](C)(CC[C@]3(C)CC[C@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])C[C@@](C)(CC[C@]3(C)CC[C@]12C)C(O)=O</smiles> is Polpunonic acid. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CCC(O)CC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCC(O)CC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 18-hydroxyarachidonic acid, arising from deprotonation of the carboxy group; major species 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 hydroxy fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C=C(C(=O)[O-])N</smiles> is the conjugate base of 2-aminoacrylic acid; major species at pH 7.3. It is a conjugate base of a 2-aminoacrylic acid.


The molecule <smiles>FC(F)(F)C1=NC(=C(C=C1)C(=O)NC=2C(F)=CC=CC2)C</smiles> <smiles>FC(F)(F)C1=NC(=C(C=C1)C(=O)NC=2C(F)=CC=CC2)C</smiles> is N-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)nicotinamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@@]1([H])[C@@]2(C)CC[C@@]2([H])C(C)(C)[C@H](O)C[C@@H](O)[C@]12C)[C@]1(C)CC[C@H](O1)C(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@@]1([H])[C@@]2(C)CC[C@@]2([H])C(C)(C)[C@H](O)C[C@@H](O)[C@]12C)[C@]1(C)CC[C@H](O1)C(C)(C)O</smiles> is Polacandrin. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CCC(O)CC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCC(O)CC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A HETE that consists of arachidonic acid bearing a hydroxy substituent at position 18. Its functional parent is icosa-5,8,11,14-tetraenoic acid . It is a conjugate acid of 18-HETE(1-) . It is also related to or classified as HETE .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as linoleoyl. It has a role as a human metabolite. It derives from a linoleic acid. It is a tautomer of a 2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>O=C(N)C(NC(=O)C1=NN(CCCCC(O)=O)C=2C1=CC=CC2)C(C)(C)C</smiles> <smiles>O=C(N)C(NC(=O)C1=NN(CCCCC(O)=O)C=2C1=CC=CC2)C(C)(C)C</smiles> is Adb-pinaca pentanoic acid metabolite. It is also related to or classified as indazoles , aromatic amide .


The molecule <smiles>N=1C=CC=C(C1O)O</smiles> <smiles>N=1C=CC=C(C1O)O</smiles> is A dihydroxypyridine in which the two hydroxy groups are located at positions 2 and 3. It is also related to or classified as dihydroxypyridine .


The molecule <smiles>[H][C@@]12C[C@@H](C)OC(=O)c3c(O)cc(O)c(Cl)c3Cc3ccc(C[C@@]1([H])O2)o3</smiles> <smiles>[H][C@@]12C[C@@H](C)OC(=O)c3c(O)cc(O)c(Cl)c3Cc3ccc(C[C@@]1([H])O2)o3</smiles> is Pochonin G. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1</smiles> is A monothioacetal that consists of cytosine having a (2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl moiety attached at position 1. An inhibitor of HIV-1 reverse transcriptase, it is used as an antiviral in the treatment of AIDS and hepatitis B. It has the role of antiviral drug . It has the role of prodrug . It has the role of allergen . It has the role of HIV-1 reverse transcriptase inhibitor . It has the role of EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor . It has the role of anti-HBV agent . Its functional parent is cytosine . It is also related to or classified as primary alcohol  .  It is also related to or classified as monothioacetal  . It is also related to or classified as oxacycle , nucleoside analogue .