The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(C[C@@]2([H])NCCc3c2[nH]c2ccccc32)C[C@]2([H])N(CCc3ccccc23)C[C@@H]1CC</smiles> <smiles>[H][C@]1(C[C@@]2([H])NCCc3c2[nH]c2ccccc32)C[C@]2([H])N(CCc3ccccc23)C[C@@H]1CC</smiles> is tubulosan. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .


The molecule <smiles>C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O</smiles> is an anthocyanin cation that is cyanidin(1+) carrying a single beta-D-galactosyl substituent at position 3. It has a role as a plant metabolite and a food component. It is a beta-D-galactoside, an anthocyanin cation and a monosaccharide derivative. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-beta-D-galactoside betaine.


The molecule <smiles>COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O</smiles> is a methyl D-glucopyranuronate in which the carbon bearing the anomeric hydroxy group has beta configuration. It derives from a beta-D-glucuronic acid.


The molecule <smiles>OC(=O)c1ccc(cc1)-n1nc(nc1-c1ccccc1O)-c1ccccc1O</smiles> <smiles>OC(=O)c1ccc(cc1)-n1nc(nc1-c1ccccc1O)-c1ccccc1O</smiles> is A member of the class of triazoles, deferasirox is 1,2,4-triazole substituted by a 4-carboxyphenyl group at position 1 and by 2-hydroxyphenyl groups at positions 3 and 5. An orally active iron chelator, it is used to manage chronic iron overload in patients receiving long-term blood transfusions. It has the role of iron chelator . Its functional parent is 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol .   It is also related to or classified as phenols  . It is also related to or classified as benzoic acids , monocarboxylic acid , triazoles .


The molecule <smiles>O=C/1N2[C@@](OC)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)[C@H](O)CC2</smiles> <smiles>O=C/1N2[C@@](OC)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)[C@H](O)CC2</smiles> is (+/-)-8-epihydroxy-brevianamide R. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=COCc1ccccc1</smiles> <smiles>O=COCc1ccccc1</smiles> is Benzylformate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C=1(C(=C(Cl)C=CC1)C2N(C(=O)C(S2)C)CC3=CN=CC=C3)Cl</smiles> <smiles>C=1(C(=C(Cl)C=CC1)C2N(C(=O)C(S2)C)CC3=CN=CC=C3)Cl</smiles> is 2-(2,6-Dichlorophenyl)-5-methyl-3-(3-pyridylmethyl)thiazolidin-4-one. It has the role of anticoronaviral agent . It is also related to or classified as dichlorobenzene  .


The molecule <smiles>[O-]C(CCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCCC)O)O)=O</smiles> <smiles>[O-]C(CCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCCC)O)O)=O</smiles> is A DiHETE(1-) that is the conjugate base of 14(R),15(S)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as dihydroxyicosatetraenoate  . It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>C[N+](C)(C)CC=O</smiles> is a quaternary ammonium ion that is nitrogen substituted by three methyl groups and a 2-oxoethyl group. It is an intermediate in the metabolism of amino acids like glycine, serine and threonine. It has a role as an Escherichia coli metabolite, a plant metabolite, an Aspergillus metabolite, a mouse metabolite and a human metabolite.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is the amino hexasaccharide derivative alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc in which the anomeric configuration of the reducing-end GlcNAc residue is beta. It is also related to or classified as alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as amino sugar .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as icosanoyl (arachidoyl) and arachidonoyl respectively. It derives from an arachidonic acid and an icosanoic acid.


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is oleanolic acid 3-O-beta-D-glucosiduronic acid. Its functional parent is oleanolic acid . It is also related to or classified as beta-D-glucosiduronic acid .


The molecule <smiles>O=C(OC)C1=C[C@H]2O[C@H]2[C@@H](C1)O</smiles> <smiles>O=C(OC)C1=C[C@H]2O[C@H]2[C@@H](C1)O</smiles> is (+)-3,4-Anhydroshikimic acid methyl este. It is also related to or classified as enoate ester  .


The molecule <smiles>Oc1c(Br)cc(cc1Br)C#N</smiles> <smiles>Oc1c(Br)cc(cc1Br)C#N</smiles> is A dibromobenzene that is 2,6-dibromophenol substituted by a cyano group at position 4. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is 2,6-dibromophenol . It is a conjugate acid of 3,5-dibromo-4-oxidobenzonitrile(1-) .  It is also related to or classified as phenols  . It is also related to or classified as dibromobenzene  . It is also related to or classified as hydroxynitrile .


The molecule <smiles>Cc1cnc2ccc3n(C)c(N)nc3c2n1</smiles> <smiles>Cc1cnc2ccc3n(C)c(N)nc3c2n1</smiles> is an imidazoquinoxaline that is 3H-imidazo[4,5-f]quinoxaline substituted at positions 3 and 8 by methyl groups and at position 2 by an amino group. A mutagenic compound found in cooked beef. It has the role of mutagen . It has the role of genotoxin . It has the role of carcinogenic agent . It has the role of Maillard reaction product . It is also related to or classified as aromatic amine , imidazoquinoxaline .


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


The molecule <smiles>Oc1ccc(CC(=O)C([O-])=O)cc1O</smiles> <smiles>Oc1ccc(CC(=O)C([O-])=O)cc1O</smiles> is A 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 3,4-dihydroxyphenylpyruvic acid. Its functional parent is pyruvate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>CC(=O)N[C@@H](CSCC1=CC=CC=C1)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CSCC1=CC=CC=C1)C(O)=O</smiles> is the S-benzyl derivative of N-acetyl-L-cysteine. It has the role of human urinary metabolite . It has the role of rat metabolite . It is a conjugate acid of N-acetyl-S-benzyl-L-cysteine(1-) . It is also related to or classified as organic sulfide  . It is also related to or classified as S-substituted N-acetyl-L-cysteine  .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](C(=O)O)O</smiles> is the S-enantiomer of 2-hydroxypalmitic acid. It is a 2-hydroxyhexadecanoic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (S)-2-hydroxyhexadecanoate. It is an enantiomer of a (R)-2-hydroxyhexadecanoic acid.


The molecule <smiles>C[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O</smiles> <smiles>C[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O</smiles> is the (2S,3S)-diastereomer of 2-methylcitric acid. It is a conjugate acid of (2S,3S)-2-methylcitrate(3-) . It is also related to or classified as 2-methylcitric acid  .


The molecule <smiles>C(CNCC(=O)[O-])[NH2+]CC(=O)[O-]</smiles> is a dicarboxylic acid anion that is the conjugate base of ethylenediaminediacetic acid. It is a conjugate base of an ethylenediaminediacetic acid.


The molecule <smiles>[NH3+]c1cc(ccc1O)[As]=[As]c1ccc(O)c([NH3+])c1</smiles> <smiles>[NH3+]c1cc(ccc1O)[As]=[As]c1ccc(O)c([NH3+])c1</smiles> is 3,3'-diarsene-1,2-diylbis(6-hydroxyanilinium). It is a conjugate acid of 4,4'-diarsene-1,2-diylbis(2-aminophenol) . It is also related to or classified as diarsenes .


The molecule <smiles>O=C1O[C@@H]2C=3C(O[C@]4([C@@H]2C[C@@H](C)O4)C[C@@H]5OC(=O)CC5)=CC(=C6C3C1=C(O)C=C6C)OC</smiles> <smiles>O=C1O[C@@H]2C=3C(O[C@]4([C@@H]2C[C@@H](C)O4)C[C@@H]5OC(=O)CC5)=CC(=C6C3C1=C(O)C=C6C)OC</smiles> is Neonectriolide E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OP(O)(O)=O.C[C@H](COc1ccccc1Cc1ccccc1)N1CCCCC1</smiles> <smiles>OP(O)(O)=O.C[C@H](COc1ccccc1Cc1ccccc1)N1CCCCC1</smiles> is an organoammonium phosphate resulting from the formal reaction of equimolar amounts of (R)-benproperine and phosphoric acid. It is also related to or classified as organoammonium phosphate .


The molecule <smiles>C=1(C=NC=2C(N1)=C3C(=CC2)N(C(=N3)NO)C)C</smiles> <smiles>C=1(C=NC=2C(N1)=C3C(=CC2)N(C(=N3)NO)C)C</smiles> is an imidazoquinoxaline that is 3H-imidazo[4,5-f]quinoxaline substituted at positions 3 and 8 by methyl groups and at position 2 by a hydroxyamino group. The active metabolite of the dietary carcinogen MeIQx. It has the role of mutagen . It has the role of genotoxin . It has the role of carcinogenic agent . It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It has the role of rat metabolite . Its functional parent is MeIQx . It is also related to or classified as hydroxylamine  . It is also related to or classified as imidazoquinoxaline .


The molecule <smiles>Oc1cc(Cl)cc(Cl)c1O</smiles> <smiles>Oc1cc(Cl)cc(Cl)c1O</smiles> is A dichlorocatechol carrying chloro groups at positions 3 and 5. It is also related to or classified as dichlorocatechol .


The molecule <smiles>COC(=O)/C=C/C1=C(C=CC(=C1)O)O</smiles> is a cinnamate ester that is the methyl ester of 2,5-dihydroxycinnamic acid. It has a role as a human urinary metabolite. It is a cinnamate ester, a member of hydroquinones and a methyl ester.


The molecule <smiles>[H]C(=O)N(Cc1cnc(C)nc1N)C(C)=C(CCOP(O)(O)=O)SC(=O)c1ccccc1</smiles> <smiles>[H]C(=O)N(Cc1cnc(C)nc1N)C(C)=C(CCOP(O)(O)=O)SC(=O)c1ccccc1</smiles> is A thioester that is a synthetic analogue of thiamine obtained by acylative cleavage of the thiazole ring and O-phospohorylation. It has the role of antioxidant . It has the role of protective agent . It has the role of nutraceutical . It has the role of immunological adjuvant . It has the role of provitamin B1 . Its functional parent is thiamine(1+) .    It is also related to or classified as thioester  . It is also related to or classified as formamides , organic phosphate , aminopyrimidine .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC=C(C3=O)C4=CC(O)=C(OC)C=C4)=C2)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC=C(C3=O)C4=CC(O)=C(OC)C=C4)=C2)CO</smiles> is Iristectorigenin A 7-O-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CC1=C(C(=C(C(=C1CC=C)C)OC)O)C</smiles> is a derivative of eugenol with methyl substituents at ring positions 3, 5 and 6. It derives from a eugenol.


The molecule <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A D-gulofuranose that has beta configuration at the anomeric centre. It is also related to or classified as D-gulofuranose  .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4=CNC5=CC=CC=C54)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of indol-3-ylacetic acid. It derives from a coenzyme A and an indole-3-acetic acid. It is a conjugate acid of an indol-3-ylacetyl-CoA(4-).


The molecule <smiles>N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(O)=O</smiles> <smiles>N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(O)=O</smiles> is an L-arginine derivative that is L-arginine in which the terminal nitrogen of the guanidyl group is replaced by a nitro group. It is also related to or classified as guanidines , N-nitro compound , non-proteinogenic L-alpha-amino acid , L-arginine derivative .


The molecule <smiles>BrC#C/C=C\C[C@@H]1O[C@H]1/C=C/[C@H](O)CCCCCCCC(=O)O</smiles> <smiles>BrC#C/C=C\C[C@@H]1O[C@H]1/C=C/[C@H](O)CCCCCCCC(=O)O</smiles> is 18-bromo-9-hydroxy-12,13-trans-epoxy-(10E,15Z)-octadeca-10,15-diene-17-ynoic acid methyl ester. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C(\C=C/C=C/CCC)CCCCCCCC([H])=O</smiles> <smiles>C(\C=C/C=C/CCC)CCCCCCCC([H])=O</smiles> is A polyunsaturated fatty aldehyde that is hexadecadienal in which the two double bonds are located at positions 10 and 12 (the 10Z,12E-geoisomer). It is also related to or classified as polyunsaturated fatty aldehyde .


The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C=3C1=CC4=C(O)C=C(C=C4C3O)C)[C@H]5C[C@@H](O)[C@H](O[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H](C(=O)C=C7)C)CC6)C)[C@H](C5)C</smiles> <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C=3C1=CC4=C(O)C=C(C=C4C3O)C)[C@H]5C[C@@H](O)[C@H](O[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H](C(=O)C=C7)C)CC6)C)[C@H](C5)C</smiles> is Grincamycin H. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CC[C@@H]1CC[C@@H]2O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@@H](C)[C@H](OC(=O)\C=C\[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@](C)(O)[C@@H](O)[C@H](C)C\C=C\C=C\1)[C@@H]2C</smiles> <smiles>CC[C@@H]1CC[C@@H]2O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@@H](C)[C@H](OC(=O)\C=C\[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@](C)(O)[C@@H](O)[C@H](C)C\C=C\C=C\1)[C@@H]2C</smiles> is an oligomycin with formula C45H74011. An inhibitor of mitochondrial F1FO ATP synthase that induces apoptosis in a variety of cell types and exhibits antifungal, antitumour, and nematicidal activities, but its clinical application has been limited by poor solubility in water and other biocompatible solvents. It has the role of nematicide . It has the role of antineoplastic agent . It has the role of EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor . It is also related to or classified as oligomycin  . It is also related to or classified as pentol  . It is also related to or classified as diketone  . It is also related to or classified as antibiotic antifungal agent .


The molecule <smiles>C1COC(=O)C1N</smiles> is a butan-4-olide having an amino substituent at the 2-position. It has a role as an Escherichia coli metabolite. It is a primary amino compound and a butan-4-olide. It is a conjugate base of a homoserinium lactone.


The molecule <smiles>[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3N1CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1</smiles> <smiles>[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3N1CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1</smiles> is trianion of 5,10-methylenetetrahydromethanopterin arising from deprotonation of phosphate and carboxy groups; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1[C@@H](C(=O)[C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-dehydro-6-deoxy-alpha-D-galactose; major microspecies at pH 7.3. It is a conjugate base of a dTDP-3-dehydro-6-deoxy-alpha-D-galactose.


The molecule <smiles>O=C/1N2[C@@](O)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)CCC2</smiles> <smiles>O=C/1N2[C@@](O)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)CCC2</smiles> is Brevianamide Q. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=C[C@H](O)[C@](O)(C=C1)C(O)=O</smiles> <smiles>CC1=C[C@H](O)[C@](O)(C=C1)C(O)=O</smiles> is the (1R,6S)-diastereomer of 1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid. It is a conjugate acid of (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate . It is also related to or classified as cis-1,6-dihydroxy-4-methylcyclohexa-2,4-dienecarboxylic acid .


The molecule <smiles>OC(=O)CCCC[C@@](O)(CC(O)=O)C(O)=O</smiles> <smiles>OC(=O)CCCC[C@@](O)(CC(O)=O)C(O)=O</smiles> is A chiral tricarboxylic acid in which a central carbon carries hydroxy, carboxy, carboxymethyl and 4-carboxybutyl substituents with R-configuration at the chiral centre. It is a conjugate acid of (2R)-trihomocitrate(3-) . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>FC(F)(F)C1(F)N2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C1(F)F</smiles> <smiles>FC(F)(F)C1(F)N2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C1(F)F</smiles> is an organofluorine compound that is 4-methylquinolizidine in which all of the hydrogens are replaced by fluorines. It has the role of blood substitute . Its functional parent is 4-methylquinolizidine . It is also related to or classified as organofluorine compound  .


The molecule <smiles>[H][C@]1(CC2=NCCc3cc(O)c(OC)cc23)C[C@]2([H])N(CCc3c(O)c(OC)c(OC)cc23)C[C@@H]1CC</smiles> <smiles>[H][C@]1(CC2=NCCc3cc(O)c(OC)cc23)C[C@]2([H])N(CCc3c(O)c(OC)c(OC)cc23)C[C@@H]1CC</smiles> is an isoquinoline alkaloid that is 1',2'-didehydroemetan bearing two hydroxy substituents at positions 6' and 9 as well as three methoxy substituents at positions 7', 10 and 11. It has the role of plant metabolite . It is also related to or classified as isoquinoline alkaloid , isoquinolines , polyphenol , aromatic ether , pyridoisoquinoline .


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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)CO)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O</smiles> is a branched amino pentasaccharide consisting of the linear sequence beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage. It is an amino pentasaccharide and a galactosamine oligosaccharide.


The molecule <smiles>OS(=O)(=O)O</smiles> is a sulfur oxoacid that consists of two oxo and two hydroxy groups joined covalently to a central sulfur atom. It has a role as a catalyst. It is a conjugate acid of a hydrogensulfate.


The molecule <smiles>ClC1=C(OC)C(O)=C(O)C=C1C</smiles> <smiles>ClC1=C(OC)C(O)=C(O)C=C1C</smiles> is Alcalinaphenol A. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[H]</smiles> <smiles>[H]</smiles> is monoatomic hydrogen. It is also related to or classified as monoatomic entity , elemental hydrogen .


The molecule <smiles>CC(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O</smiles> <smiles>CC(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O</smiles> is an abscisic acid in which the two acyclic double bonds both have trans-geometry. It is a conjugate acid of 2-trans-abscisate . It is also related to or classified as abscisic acids  .


The molecule <smiles>NC(=O)NC(=O)C([O-])=O</smiles> <smiles>NC(=O)NC(=O)C([O-])=O</smiles> is the conjugate base of oxaluric acid; major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>C/C=C(/C(=C/C)/C1=CC=C(C=C1)O)\\C2=CC=C(C=C2)O</smiles> is an olefinic compound that is hexa-2,4-diene substituted by 4-hydroxyphenyl groups at positions 3 and 4 respectively. It has a role as a xenoestrogen. It is a member of phenols and an olefinic compound.


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


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OC(=O)C[NH3+])O)O)N</smiles> is a zwitterion resulting from the transfer of a proton from the phosphate to the glycyl amino group of glycyl-AMP; major species at pH 7.3. It is a conjugate acid of a glycyl-AMP(1-). It is a tautomer of a glycyl-AMP.


The molecule <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\C(O)=O</smiles> <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\C(O)=O</smiles> is the 8'-hydroxylated derivative of (+)-abscisic acid. Its functional parent is 2-cis-abscisic acid . It is a conjugate acid of (+)-8'-hydroxyabscisate . It is also related to or classified as apo carotenoid sesquiterpenoid .


The molecule <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glucopyranose having D-configuration. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as D-glucose  . It is also related to or classified as glucopyranose  .


The molecule <smiles>Clc1cccc2cccnc12</smiles> <smiles>Clc1cccc2cccnc12</smiles> is 8-chloroquinoline.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (8Z,11Z,14Z,17Z)-icosatetraenoic acid with the hydroxy group of ethanol. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.


The molecule <smiles>O=C(OCc1ccccc1)c1ccccc1</smiles> <smiles>O=C(OCc1ccccc1)c1ccccc1</smiles> is A benzoate ester obtained by the formal condensation of benzoic acid with benzyl alcohol. It has been isolated from the plant species of the genus Polyalthia. It has the role of acaricide . It has the role of scabicide . It has the role of plant metabolite . Its functional parent is benzoic acid . It is also related to or classified as benzoate ester , benzyl ester .


The molecule <smiles>CCCCCCCCCCCCCCCC(O)C(N)CO</smiles> <smiles>CCCCCCCCCCCCCCCC(O)C(N)CO</smiles> is an aminodiol that is octadecane bearing two hydroxy substituents at positions 1 and 3 as well as an amino substituent at position 2.  It is also related to or classified as sphingoid  . It is also related to or classified as aminodiol .


The molecule <smiles>OC(=O)C(=O)Cc1cc(I)c(O)c(I)c1</smiles> <smiles>OC(=O)C(=O)Cc1cc(I)c(O)c(I)c1</smiles> is A derivative of pyruvic acid carrying a 3,5-diiodo-4-hydroxyphenyl group at the 3-position. Its functional parent is pyruvic acid . It is a conjugate acid of (3,5-diiodo-4-oxidophenyl)pyruvate(2-) . It is also related to or classified as organoiodine compound  .


The molecule <smiles>C(C[C@@H](C(=O)[O-])N)CN=C(N)N</smiles> is an L-alpha-amino acid anion that is the conjugate base of L-arginine; obtained by deprotonation of the carboxy group. It is an argininate and a L-alpha-amino acid anion. It is a conjugate base of a L-arginine. It is an enantiomer of a D-argininate.


The molecule <smiles>O=C1C(C2=CC=C(O[C@@H]3O[C@H]([C@@H](O)[C@H](C3)O)C)C=C2)=COC4=C1C=CC(=C4)O[C@@H]5O[C@H]([C@@H](O)[C@H](C5)O)C</smiles> <smiles>O=C1C(C2=CC=C(O[C@@H]3O[C@H]([C@@H](O)[C@H](C3)O)C)C=C2)=COC4=C1C=CC(=C4)O[C@@H]5O[C@H]([C@@H](O)[C@H](C5)O)C</smiles> is Daidzein-4',7-di-(2-deoxy-alpha-L-fucopyranoside). It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>O=[Ti]=O</smiles> <smiles>O=[Ti]=O</smiles> is A titanium oxide with the formula TiO2.  A naturally occurring oxide sourced from ilmenite, rutile and anatase, it has a wide range of applications. It has the role of food colouring . It is also related to or classified as titanium oxides .


The molecule <smiles>C1C(C(C(=CC1=O)C)(/C=C/C(=C/C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)O)(C)C</smiles> <smiles>C1C(C(C(=CC1=O)C)(/C=C/C(=C/C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)O)(C)C</smiles> is an enoate ester that results from the condensation of the carboxylic acid group of 2-trans-abscisic acid with the anomeric hydroxy group of D-glucopyranose. It has the role of plant metabolite . Its functional parent is D-glucopyranose . Its functional parent is 2-trans-abscisic acid .  It is also related to or classified as enoate ester  . It is also related to or classified as glucoside , O-acyl carbohydrate .


The molecule <smiles>C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/C[C@@H](C[C@@H](/C=C\\C(=O)O3)O)CO)\\C)C=C1C)CC(C)C</smiles> is a cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has a role as an antineoplastic agent and a fungal metabolite. It is a cytochalasin, a macrolide antibiotic and an organic heterotricyclic compound.


The molecule <smiles>[Cl-].CCCCOc1cc(ccc1N)C(=O)OCC[NH+](CC)CC</smiles> <smiles>[Cl-].CCCCOc1cc(ccc1N)C(=O)OCC[NH+](CC)CC</smiles> is the monohydrochloride salt of oxybuprocaine. It has the role of local anaesthetic . It is also related to or classified as hydrochloride .


The molecule <smiles>O=C1O[C@@H]([C@H](O)C=2C1=C(O)C3=C(O)C(C4=C(O)C5=C(O)C=6C(=O)O[C@H](CCC(CC)C)[C@@H](C6C=C5C=C4OC)O)=C(OC)C=C3C2)CCC(CC)C</smiles> <smiles>O=C1O[C@@H]([C@H](O)C=2C1=C(O)C3=C(O)C(C4=C(O)C5=C(O)C=6C(=O)O[C@H](CCC(CC)C)[C@@H](C6C=C5C=C4OC)O)=C(OC)C=C3C2)CCC(CC)C</smiles> is Mycopyranone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCC(=O)N(c1ccccc1)C1(CCN(CCn2nnn(CC)c2=O)CC1)COC</smiles> <smiles>CCC(=O)N(c1ccccc1)C1(CCN(CCn2nnn(CC)c2=O)CC1)COC</smiles> is A member of the class of piperidines that is piperidine having a 2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl group at the 1-position as well as N-phenylpropanamido- and methoxymethyl groups at the 4-position. It has the role of opioid analgesic . It has the role of central nervous system depressant . It has the role of intravenous anaesthetic . It has the role of peripheral nervous system drug . It has the role of mu-opioid receptor agonist . It is also related to or classified as anilide  . It is also related to or classified as ether  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as piperidines , tetrazoles , tertiary amino compound .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C=CC5=CC=C(O)C=C5)C6OC(C(O)C(O)C6O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C=CC5=CC=C(O)C=C5)C6OC(C(O)C(O)C6O)CO</smiles> is [(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl][1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>C1CCC2=NC3=CC=CC=C3C(=C2C1)N</smiles> is a member of the class of acridines that is 1,2,3,4-tetrahydroacridine substituted by an amino group at position 9. It is used in the treatment of Alzheimer's disease. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a member of acridines and an aromatic amine.


The molecule <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(=C3)O[C@@H]4O[C@H]([C@@H](O)[C@H](C4)O)C</smiles> <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(=C3)O[C@@H]4O[C@H]([C@@H](O)[C@H](C4)O)C</smiles> is Daidzein-7-(2-deoxy-alpha-L-fucopyranoside). It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO)C4OCC(O)(C4O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO)C4OCC(O)(C4O)CO</smiles> is Licuroside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@]12([C@@](NC(N1)=O)(CS[C@H]2C(O)=O)[H])[H]</smiles> <smiles>[C@]12([C@@](NC(N1)=O)(CS[C@H]2C(O)=O)[H])[H]</smiles> is A member of the class of thienoimidazoles that is 2-oxohexahydrothieno[3,4-d]imidazole carrying an additional carboxy group at position 4 (the 3aS,4R,6aR-diastereomer). It is also related to or classified as monocarboxylic acid , azabicycloalkane , thiabicycloalkane , thienoimidazole , ureas .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> is N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines , ureas .


The molecule <smiles>C[C@H]1CC=C2[C@H]([C@]1(C)CCC(C)(C=C)O)CCCC2(C)C</smiles> is a bicyclic halimane-type diterpenoid produced by the pathogen Mycobacterium tuberculosis as a defense against macrophage attack. The structure was revised in 2010, having been initially thought to be tricyclic. The compound was originally named nosyberkol after it was first isolated in 2004 from a sponge, Raspailia sp., collected from the Nosy Be island of Madagascar. It has a role as a metabolite. It is a halimane diterpenoid, a tertiary alcohol and a carbobicyclic compound.


The molecule <smiles>O=C(N[C@H]([C@H](O)[C@H](O)CCCCCCCCCCCCCC)CO)[C@H](O)CCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>O=C(N[C@H]([C@H](O)[C@H](O)CCCCCCCCCCCCCC)CO)[C@H](O)CCCCCCCCCCCCCCCCCCCCCC</smiles> is (2S, 3S, 4R)-2-[(2R)-2-hydroxytetracosanoylamino]-1, 3, 4-octadecanetriol. It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>CC(C)=CCCC(C)(O)C=C</smiles> <smiles>CC(C)=CCCC(C)(O)C=C</smiles> is A monoterpenoid that is octa-1,6-diene substituted by methyl groups at positions 3 and 7 and a hydroxy group at position 3. It has been isolated from plants like Ocimum canum. It has the role of volatile oil component . It has the role of antimicrobial agent . It has the role of fragrance . It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as monoterpenoid .


The molecule <smiles>O=C1C2=C(O)C3=C(O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)O)C)C=C(C)C=C3C=C2C(=O)C=5C1=C(O[C@@H]6O[C@H]([C@H](O)[C@H]([C@H]6O)O)C)C=CC5</smiles> <smiles>O=C1C2=C(O)C3=C(O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)O)C)C=C(C)C=C3C=C2C(=O)C=5C1=C(O[C@@H]6O[C@H]([C@H](O)[C@H]([C@H]6O)O)C)C=CC5</smiles> is Tetracenoquinocin A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O</smiles> <smiles>N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O</smiles> is A diiodotyrosine that is L-tyrosine carrying iodo-substituents at positions C-3 and C-5 of the benzyl group. It is an intermediate in the thyroid hormone synthesis. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of 3,5-diiodo-L-tyrosinate(1-) . It is also related to or classified as diiodotyrosine , non-proteinogenic L-alpha-amino acid , L-tyrosine derivative .


The molecule <smiles>CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)C)C</smiles> is an ammonium ion resulting from the protonation of the amino group of 10-deoxymethymycin. Major species at pH 7.3. It is an organic molecular entity and an ammonium ion derivative. It is a conjugate acid of a 10-deoxymethymycin.


The molecule <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@@H]9O[C@H](C=C(C)C)OC([C@H]9O7)(C)C)C)O)C=C2)C[C@@H]%10[C@H]1C(OC%10(C)C)(C)C</smiles> <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@@H]9O[C@H](C=C(C)C)OC([C@H]9O7)(C)C)C)O)C=C2)C[C@@H]%10[C@H]1C(OC%10(C)C)(C)C</smiles> is 31-epiLolitrem B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC[C@H]1CN2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccccc21</smiles> <smiles>CC[C@H]1CN2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccccc21</smiles> is A member of the class of beta-carbolines that is tubulosan bearing methoxy groups at positions 10 and 11 as well as a hydroxy group at position 9. It has the role of plant metabolite . Its functional parent is tubulosan .   It is also related to or classified as phenols  . It is also related to or classified as isoquinoline alkaloid , isoquinolines , aromatic ether , secondary amino compound , tertiary amino compound , beta-carbolines .


The molecule <smiles>C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C</smiles> is a lignan that is tetrahydrofuran substituted by methyl groups at positions 3 and 4 (relatively trans configuration), a 3,4-dimethoxyphenyl moiety at position 5 (relatively trans to the methyl group at position 4) and a 4-hydroxy-3-methoxyphenyl group at position 2 (relatively cis to the methyl group at position 3). Isolated from the aerial parts of Piper futokadsura, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a lignan, a member of methoxybenzenes, a member of oxolanes and a member of phenols.


The molecule <smiles>CC1(C)Oc2c(C=C1)c(=O)[nH]c1ccccc21</smiles> <smiles>CC1(C)Oc2c(C=C1)c(=O)[nH]c1ccccc21</smiles> is Flindersine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>C1C[NH2+][C@H](C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O</smiles> is an organic cation that is the conjugate base of (S)-norcoclaurine: major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (S)-norcoclaurine.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(C)O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(C)O</smiles> is A 17beta-hydroxy steroid that is testosterone bearing a methyl group at the 17alpha position. It has the role of antineoplastic agent . It has the role of anabolic agent . It has the role of androgen . Its functional parent is testosterone . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as enone  .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino tetrasaccharide comprising N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and D-mannose residues linked sequentially (2->6), (1->4) and (1->2). It is also related to or classified as glucosamine oligosaccharide , neuraminic acids , amino tetrasaccharide .


The molecule <smiles>C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)[C@@H]6[C@@H]([C@@H]([C@H]([C@@](O6)([C@H](C)C(=O)[O-])O)C)OC)C)C)O)C)C)C)(C)O)C</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of mutalomycin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a mutalomycin.


The molecule <smiles>O=C1C(C2=CC=C(O[C@@H]3O[C@H]([C@@H](O)[C@H](C3)O)C)C=C2)=COC4=C1C=CC(=C4)O</smiles> <smiles>O=C1C(C2=CC=C(O[C@@H]3O[C@H]([C@@H](O)[C@H](C3)O)C)C=C2)=COC4=C1C=CC(=C4)O</smiles> is Daidzein-4'-(2-deoxy-alpha-L-fucopyranoside). It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CC(=O)NCCCCNCCCN</smiles> <smiles>CC(=O)NCCCCNCCCN</smiles> is an acetylspermidine that is 1,8-diamino-4-azaoctane in which one of the hydrogens of the amino group attached to C-8 is replaced by an acetyl group. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as acetylspermidine .


The molecule <smiles>C(=C\C(C(O)=O)O)(\C=C=O)/CC(C(=O)O)N</smiles> <smiles>C(=C\C(C(O)=O)O)(\C=C=O)/CC(C(=O)O)N</smiles> is an amino dicarboxylic acid that is (Z)-6-aminohept-3-enedioic acid carrying additional hydroxy and oxovinyl substituents at positions 2 and 4 respectively. It is also related to or classified as secondary allylic alcohol  .    It is also related to or classified as ketene  . It is also related to or classified as alanine derivative , oxo dicarboxylic acid , amino dicarboxylic acid .


The molecule <smiles>C1=CC(=O)OC1C(C(=O)[O-])Cl</smiles> is a monocarboxylic acid anion that is the conjugate base of 5-chloromuconolactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 5-chloromuconolactone.


The molecule <smiles>COc1ccc(cc1)[C@@H]1CCc2ccc(O)cc2O1</smiles> <smiles>COc1ccc(cc1)[C@@H]1CCc2ccc(O)cc2O1</smiles> is A hydroxyflavan that is (2S)-flavan substituted by a hydroxy group at position 7 and a methoxy group at position 4'. It has the role of plant metabolite . Its functional parent is (2S)-flavan . It is also related to or classified as hydroxyflavan , methoxyflavan .


The molecule <smiles>Oc1cccc(CCC([O-])=O)c1O</smiles> <smiles>Oc1cccc(CCC([O-])=O)c1O</smiles> is the conjugate base of 3-(2,3-dihydroxyphenyl)propanoic acid. Its functional parent is propionate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O)CO)O)O)O)O</smiles> is a glycosylgalactose consisting of alpha-L-fucopyranose and alpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-galactose.


The molecule <smiles>C\C=C\C1=CC2=CC(=O)C(C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1</smiles> <smiles>C\C=C\C1=CC2=CC(=O)C(C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1</smiles> is an  azaphilone that is 7,8-dihydro-6H-2-benzopyran substituted by a methyl group at position 7, oxo groups at positions 6 and 8, a propenyl group at position 3 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It is also related to or classified as azaphilone , beta-diketone .


The molecule <smiles>O=C1O[C@H](C[C@H]2C(=C(O)C(C2)=O)C[C@@H]3[C@@H](C=4C1=C(O)C=C(OC)C4)O3)C</smiles> <smiles>O=C1O[C@H](C[C@H]2C(=C(O)C(C2)=O)C[C@@H]3[C@@H](C=4C1=C(O)C=C(OC)C4)O3)C</smiles> is Paecilomycin O. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CCC(C)(C)C=C21)C(O)=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CCC(C)(C)C=C21)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-18-ene substituted at position 3 by an oxo group and position 28 by a carboxy group. It has the role of metabolite . It has the role of anti-HIV agent . It has the role of anti-HSV-1 agent . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>C(#N)SO</smiles> <smiles>C(#N)SO</smiles> is A  sulfur oxoacid that is sulfenic acid in which the hydrogen attached to the sulfur has been replaced by a cyano group. It has the role of antiviral agent . It has the role of antibacterial agent . It has the role of antifungal agent . It has the role of oxidising agent . It has the role of human metabolite . It has the role of rat metabolite . It is also related to or classified as sulfur oxoacid , one-carbon compound .


The molecule <smiles>C(F)(F)(Cl)Br</smiles> is a one-carbon compound that is methane in which the hydrogens have been replaced by two fluorines, a bromine, and a chlorine. Widely used in 'vapourising liquid'-type fire extinguishers, its use is now generally banned under the Montreal Protocol (ozone-depleting substances), although it is still used in certain applications (e.g. aviation). It is a one-carbon compound, an organobromine compound, an organochlorine compound and an organofluorine compound.


The molecule <smiles>O[C@@H](COP(O)(O)=O)[C@H](O)C(O)=O</smiles> <smiles>O[C@@H](COP(O)(O)=O)[C@H](O)C(O)=O</smiles> is 4-phospho-L-erythronic acid. Its functional parent is L-erythronic acid . It is also related to or classified as 4-phosphoerythronic acid .


The molecule <smiles>C1CCCCC1N2CCCC2</smiles> <smiles>C1CCCCC1N2CCCC2</smiles> is an N-alkylpyrrolidine that is pyrrolidine in which the hydrogen attached to the nitrogen has been replaced by a cyclohexyl group. It is also related to or classified as N-alkylpyrrolidine .


The molecule <smiles>CC(=O)CC(=O)c1c(O)c2C(=O)c3c([O-])cccc3C(=O)c2cc1CC([O-])=O</smiles> <smiles>CC(=O)CC(=O)c1c(O)c2C(=O)c3c([O-])cccc3C(=O)c2cc1CC([O-])=O</smiles> is an oxo monocarboxylic acid anion obtained by deprotonation of the carboxy as well as the 5-hydroxy group of nogalonic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as oxo monocarboxylic acid anion , phenolate anion .


The molecule <smiles>[NH-]C(=O)CN(CC([O-])=O)CC([O-])=O</smiles> <smiles>[NH-]C(=O)CN(CC([O-])=O)CC([O-])=O</smiles> is A dicarboxylic acid dianion that is the conjugate base of 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-). It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as ADA .


The molecule <smiles>C=1(C(=C(C=CC1)Br)C2N(C(CS2)=O)CC=3SC=CC3)Br</smiles> <smiles>C=1(C(=C(C=CC1)Br)C2N(C(CS2)=O)CC=3SC=CC3)Br</smiles> is 2-(2,6-Dibromophenyl)-3-(2-thienylmethyl)thiazolidin-4-one. It has the role of anticoronaviral agent . It is also related to or classified as organobromine compound  .


The molecule <smiles>CC[C@H](C)[C@H](C/C=C/C(C)C[C@H]([C@@H](CC)C(=O)[O-])O)OC</smiles> is the conjugate base of methoxymycolic acid type-2 (VIII). A class of mycolic acids characterized by the presence of a proximal alkenyl group with a trans C=C double bond and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.


The molecule <smiles>O=C1O[C@H](C[C@@H]2C(=C(O)C(C2)=O)C[C@@H]3[C@@H](C=4C1=C(O)C=C(OC)C4)O3)C</smiles> <smiles>O=C1O[C@H](C[C@@H]2C(=C(O)C(C2)=O)C[C@@H]3[C@@H](C=4C1=C(O)C=C(OC)C4)O3)C</smiles> is Paecilomycin N. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


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


The molecule <smiles>CC(=O)C(=O)[C@@H](O)COP(O)(O)=O</smiles> <smiles>CC(=O)C(=O)[C@@H](O)COP(O)(O)=O</smiles> is A monoalkyl phosphate that is pentane substituted at positions 3 and 4 by oxo groups, at position 2 by a hydroxy group and at position 1 by a phosphooxy group (the S-enantiomer). It is a conjugate acid of (2S)-2-hydroxy-3,4-diketopentyl phosphate(2-) . It is also related to or classified as secondary alpha-hydroxy ketone  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as monoalkyl phosphate , alpha-diketone .


The molecule <smiles>CN(C)CC[C@@](C1=CC=CC2=CC=CC=C21)([C@H](C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O</smiles> is a quinoline-based antimycobacterial drug used (as its fumarate salt) for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replication of the mycobacteria. It has a role as an antitubercular agent and an ATP synthase inhibitor. It is a member of quinolines, a member of naphthalenes, an organobromine compound, an aromatic ether, a tertiary alcohol and a tertiary amino compound. It is a conjugate base of a bedaquiline(2+).


The molecule <smiles>CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31</smiles> <smiles>CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31</smiles> is C545T. It has the role of fluorochrome . It is also related to or classified as benzothiazoles , 7-aminocoumarins .


The molecule <smiles>O=[Si]=O</smiles> <smiles>O=[Si]=O</smiles> is A silicon oxide made up of linear triatomic molecules in which a silicon atom is covalently bonded to two oxygens. It is also related to or classified as silicon oxide .


The molecule <smiles>[C@H](C[C@@]1(CCNC1=O)[H])(C(C2=NC=CS2)=O)NC([C@@H](NC(=O)[C@H](C(C)C)NC(OCC3=CC=CC=C3)=O)CC(C)C)=O</smiles> <smiles>[C@H](C[C@@]1(CCNC1=O)[H])(C(C2=NC=CS2)=O)NC([C@@H](NC(=O)[C@H](C(C)C)NC(OCC3=CC=CC=C3)=O)CC(C)C)=O</smiles> is Benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate. It has the role of anticoronaviral agent . It is also related to or classified as dipeptide  .


The molecule <smiles>CCCCC/C=C/[C@@H](C)CCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of (3S,4E)-3-methyldec-4-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been found to induce morphological changes in the phytoplankton, Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (3S,4E)-3-methyldec-4-en-1-yl hydrogen sulfate.


The molecule <smiles>Cl[C@]12C(=O)C[C@]3(C(=O)OC)C([C@@]1(O)C(C4=C[C@H](O)[C@H]5[C@@]([C@@H]4OC(=O)C6=C(O)C=C(C)C=C6O)(O5)CC=C(C)C)=C[C@]2(C3)C)=O</smiles> <smiles>Cl[C@]12C(=O)C[C@]3(C(=O)OC)C([C@@]1(O)C(C4=C[C@H](O)[C@H]5[C@@]([C@@H]4OC(=O)C6=C(O)C=C(C)C=C6O)(O5)CC=C(C)C)=C[C@]2(C3)C)=O</smiles> is Chloropupukeanone A. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


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


The molecule <smiles>[C@]12([C@@]([C@H](OC1)C3=CC=C(C(=C3)OC)OC)(CO[C@@H]2C=4C=CC5=C(C4)OCO5)[H])[H]</smiles> <smiles>[C@]12([C@@]([C@H](OC1)C3=CC=C(C(=C3)OC)OC)(CO[C@@H]2C=4C=CC5=C(C4)OCO5)[H])[H]</smiles> is A member of the class of furofurans that is tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole carrying an additional 3,4-dimethoxyphenyl substituent at position 4. It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as benzodioxoles , furofuran , dimethoxybenzene .


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


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O</smiles> is a heparan sulfate composed of a backbone of repeating beta-D-glucuronosyl-(1->4)-N-sulfonyl-alpha-D-glucosamine units joined by (1->4)-linkages. It has a role as a mouse metabolite. It is a member of heparan sulfates, a member of glucuronic acids and a D-glucopyranuronic acid. It is a conjugate acid of a heparosan-N-sulfate D-glucuronate.


The molecule <smiles>[O-][O+]=O</smiles> <smiles>[O-][O+]=O</smiles> is an elemental molecule with formula O3. An explosive, pale blue gas (b.p. -112degreeC) that has a characteristic, pungent odour, it is continuously produced in the upper atmosphere by the action of solar ultraviolet radiation on atmospheric oxygen. It is an antimicrobial agent used in the production of bottled water, as well as in the treatment of meat, poultry and other foodstuffs. It has the role of mutagen . It has the role of tracer . It has the role of antiseptic drug . It has the role of disinfectant . It has the role of electrophilic reagent . It has the role of oxidising agent . It has the role of greenhouse gas . It is also related to or classified as gas molecular entity , elemental molecule , reactive oxygen species , triatomic oxygen .


The molecule <smiles>Cl[Fe-](Cl)Cl</smiles> <smiles>Cl[Fe-](Cl)Cl</smiles> is trichloroferrate(1-). It is also related to or classified as iron coordination entity , perchlorometallate anion .


The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC(=O)CC(O)=O</smiles> <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC(=O)CC(O)=O</smiles> is Isorhamnetin 3-(6''-malonylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O</smiles> is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(t18:0/24:0).


The molecule <smiles>O=C1N([C@H](C(=O)N[C@H]1CC2=C(O)C=CC=C2O)CC3=CC=CC=C3)C</smiles> <smiles>O=C1N([C@H](C(=O)N[C@H]1CC2=C(O)C=CC=C2O)CC3=CC=CC=C3)C</smiles> is Mactanamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC1[C@H]([C@H]([C@H]([C@H](O1)CO)O)O)N</smiles> <smiles>OC1[C@H]([C@H]([C@H]([C@H](O1)CO)O)O)N</smiles> is A hexosamine that is D-talose in which the 2-hydroxy group has been replaced by an amino group. It is also related to or classified as hexosamine  .


The molecule <smiles>CCC[C@]1(CC(=C(C(=O)O1)[C@H](CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4</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 a role as a HIV protease inhibitor and an antiviral drug.


The molecule <smiles>COc1c2OCOc2cc2occ(-c3ccccc3O)c(=O)c12</smiles> <smiles>COc1c2OCOc2cc2occ(-c3ccccc3O)c(=O)c12</smiles> is A hydroxyisoflavone that is isoflavone substituted by a hydroxy group at position 2', a methoxy group at position 5 and a methylenedioxy group across positions 6 and 7 respectively. It has the role of plant metabolite . Its functional parent is isoflavone . It is also related to or classified as hydroxyisoflavone , methoxyisoflavone .


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


The molecule <smiles>[H]\C(CCN(C)C)=C1/c2ccccc2Sc2ccc(Cl)cc12</smiles> <smiles>[H]\C(CCN(C)C)=C1/c2ccccc2Sc2ccc(Cl)cc12</smiles> is A chlorprothixene in which the double bond adopts a (Z)-configuration. It is also related to or classified as chlorprothixene  .


The molecule <smiles>S([C@]12N(C(=O)[C@@]3(SC)C[C@H]4[C@@H](N3C1=O)[C@H](O)CCC4=O)[C@H]5[C@H](O)CCC([C@H]5C2)=O)C</smiles> <smiles>S([C@]12N(C(=O)[C@@]3(SC)C[C@H]4[C@@H](N3C1=O)[C@H](O)CCC4=O)[C@H]5[C@H](O)CCC([C@H]5C2)=O)C</smiles> is Ent-epicoccin G (2). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CN(C)CC\C=C1/c2ccccc2Sc2ccc(Cl)cc12</smiles> <smiles>CN(C)CC\C=C1/c2ccccc2Sc2ccc(Cl)cc12</smiles> is A chlorprothixene in which the double bond adopts an (E)-configuration. It is also related to or classified as chlorprothixene  .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-D-GalpNAc in which the configuration at the GalNAc anomeric carbon is alpha. It has the role of epitope . It is also related to or classified as alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-D-GalpNAc  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)CO)O)O</smiles> is a glycosyl alditol derivative that is N-acetyl-D-galactosaminitol in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-galactopyranosyl derivative. It derives from a N-acetyl-D-galactosaminitol and a N-acetyl-alpha-D-galactosamine.


The molecule <smiles>O=C1O[C@@H]([C@@H](C)C=2C1=C(O)C(=CC2)/C=C/C(=O)O)C</smiles> <smiles>O=C1O[C@@H]([C@@H](C)C=2C1=C(O)C(=CC2)/C=C/C(=O)O)C</smiles> is Pestalotiopisorin A. Its functional parent is 4-coumaric acid . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>[H][O+]=O</smiles> <smiles>[H][O+]=O</smiles> is hydridodioxygen(1+). It is a conjugate acid of dioxygen . It is also related to or classified as oxygen hydride .


The molecule <smiles>C(=C\C=C\[C@H](CCCCC)O)\C=C\[C@H](C/C=C\CCCC(O)=O)O</smiles> <smiles>C(=C\C=C\[C@H](CCCCC)O)\C=C\[C@H](C/C=C\CCCC(O)=O)O</smiles> is ab 8,15-DiHETE that is derived from (5Z,9E,11Z,13E)-icosatetraenoic acid and has (8S,15S)-stereochemistry. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . Its functional parent is arachidonic acid . It is a conjugate acid of 8(S),15(S)-DiHETE(1-) . It is also related to or classified as 8,15-DiHETE  .


The molecule <smiles>C(CSC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)O)O)C(=O)O</smiles> is an octasaccharide derivative that is gamma-cyclodextrin in which all eight primary hydroxy groups are replaced by 2-(carboxyethyl)sulfanyl groups. Used (as the octasodium salt) for reversal of neuromuscular blockade induced by rocuronium and vecuronium in adults undergoing surgery. It has a role as a neuromuscular agent. It is an octasaccharide derivative and an organic sulfide. It derives from a gamma-cyclodextrin. It is a conjugate acid of a sugammadex(8-).


The molecule <smiles>OC(=O)C\[As]=[As]\CC(O)=O</smiles> <smiles>OC(=O)C\[As]=[As]\CC(O)=O</smiles> is arsenoacetic acid. It has the role of xenobiotic . Its functional parent is acetic acid . It is also related to or classified as organoarsenic compound .


The molecule <smiles>OC(=O)\C=C/C(=CC(O)=O)/C=C\C(O)=O</smiles> <smiles>OC(=O)\C=C/C(=CC(O)=O)/C=C\C(O)=O</smiles> is 3-(2-carboxyethenyl)-cis,cis-muconic acid. It is a conjugate acid of 3-(2-carboxylatoethenyl)-cis,cis-muconate(3-) . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>CCSCCC(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is methionine in which the S-methyl group is replaced by an S-ethyl group. It is an organic sulfide and a non-proteinogenic alpha-amino acid.


The molecule <smiles>COc1cc2CCn3c(cc4c(cncc4c3=O)[C@@H](C)O)-c2cc1O</smiles> <smiles>COc1cc2CCn3c(cc4c(cncc4c3=O)[C@@H](C)O)-c2cc1O</smiles> is A member of the class of isoquinolinonaphthyridines that is 5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one bearing additional hydroxy, methoxy and 1-hydroxyethyl substituents at positions 2, 3 and 12. It is also related to or classified as alkaloid  . It is also related to or classified as phenols  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as isoquinolinonaphthyridine  . It is also related to or classified as aromatic ether , benzopyridoquinolizidine derivative .


The molecule <smiles>OC(=O)CCc1cccc(O)c1O</smiles> <smiles>OC(=O)CCc1cccc(O)c1O</smiles> is A monocarboxylic acid that is propionic acid carrying a 2,3-dihydroxyphenyl substituent at C-3; a microbial metabolite of quinoline. It has the role of metabolite . Its functional parent is propionic acid . It is a conjugate acid of 3-(2,3-dihydroxyphenyl)propanoate . It is also related to or classified as (dihydroxyphenyl)propanoic acid .


The molecule <smiles>OCCN(CCO)CCS([O-])(=O)=O</smiles> <smiles>OCCN(CCO)CCS([O-])(=O)=O</smiles> is 2-[bis(2-hydroxyethyl)amino]ethanesulfonate.  It is also related to or classified as 1,1-diunsubstituted alkanesulfonate  . It is also related to or classified as BES .


The molecule <smiles>CCN(C1=CN(N=C1Cl)C2=CN=CC=C2)C(=O)CCSCCC(F)(F)F</smiles> is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 4 by a pyridin-3-yl group, chloro group and an ethyl{3-[(3,3,3-trifluoropropyl)sulfanyl]propanoyl}nitrilo group, respectively. It is an insecticide from Dow AgroSciences LLC. It has a role as an insecticide. It is an organofluorine compound, a member of pyrazoles, a member of pyridines, a tertiary carboxamide, an organic sulfide and an organochlorine compound.


The molecule <smiles>O=C/1N2[C@H](C(=O)N(\C1=C/C3=CC=CC=C3)C)CCC2</smiles> <smiles>O=C/1N2[C@H](C(=O)N(\C1=C/C3=CC=CC=C3)C)CCC2</smiles> is 3-benzylidene-2-methylhexahydropyrrolo [1,2-a] pyrazine-1,4-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C12=C(C=C(S(N)(=O)=O)C(=C1)Cl)S(NC(N2)CC=3C=CC=CC3)(=O)=O</smiles> <smiles>C12=C(C=C(S(N)(=O)=O)C(=C1)Cl)S(NC(N2)CC=3C=CC=CC3)(=O)=O</smiles> is Benzylhydrochlorothiazide.  It is also related to or classified as sulfonamide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as benzenes , benzothiadiazine , secondary amino compound .


The molecule <smiles>C(=C\C=C\[C@H](CCCCC)O)\C=C\[C@H](C/C=C\CCCC([O-])=O)O</smiles> <smiles>C(=C\C=C\[C@H](CCCCC)O)\C=C\[C@H](C/C=C\CCCC([O-])=O)O</smiles> is A DiHETE(1-) that is the conjugate base of 8(S),15(S)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as dihydroxyicosatetraenoate  . It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesterol ester obtained by the formal condensation of the hydroxy group in cholesterol with the carboxy group of stearic acid. It has a role as a mouse metabolite. It derives from an octadecanoic acid.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C</smiles> is Quercetin 7-(6''-acetylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@](C)(O)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(C)=O</smiles> <smiles>[H][C@](C)(O)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(C)=O</smiles> is A sphingomyelin in which the total number of carbons in the sphingoid base (R1) and fatty acyl (R2) groups is 33 with 1 double bond. It has the role of metabolite . It is also related to or classified as sphingomyelin  .


The molecule <smiles>CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(CSc4nnnn4C)=C(N3C2=O)C(O)=O)c2ccc(O)cc2)C(=O)C1=O</smiles> <smiles>CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(CSc4nnnn4C)=C(N3C2=O)C(O)=O)c2ccc(O)cc2)C(=O)C1=O</smiles> is A semi-synthetic parenteral cephalosporin with a tetrazolyl moiety that confers beta-lactamase resistance. It has the role of antibacterial drug . It is also related to or classified as cephalosporin  .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an alpha-L-Fuc residue attached via an alpha-(1->6)-linkage. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide , amino sugar .


The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO</smiles> is a thiamine. It has a role as a water-soluble vitamin, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a thiamine(2+).


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


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


The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1ccc(=O)[nH]c1=O</smiles> is A 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyuridine 5'-monophosphate (dUMP); major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-)  . It is also related to or classified as 2'-deoxynucleoside 5'-monophosphate(2-)  .


The molecule <smiles>CCCCCC[C@@H]([C@@H](C)O)N1C=NC2=C(N=CN=C21)N</smiles> is eHNA of absolute configuration 2R,3S. Selective inhibitor of cGMP-stimulated phosphodiesterase (PDE2) (IC50 = 0.8 - 4 mM). Also a potent inhibitor of adenosine deaminase. It has a role as an EC 3.5.4.4 (adenosine deaminase) inhibitor and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a conjugate base of a (2R,3S)-EHNA(1+). It is an enantiomer of a (2S,3R)-EHNA.


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


The molecule <smiles>C1=CC=C(C2=C1C(C=C(C2=O)O)=O)O</smiles> <smiles>C1=CC=C(C2=C1C(C=C(C2=O)O)=O)O</smiles> is A hydroxyquinone that is the 2,8-dihydroxy derivative of 1,4-naphthoquinone. It is a conjugate acid of 8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate . It is also related to or classified as hydroxy-1,4-naphthoquinone .


The molecule <smiles>C1=CC=C2C(=C1)C(=C(N2)C3=C(NC4=C3C=CC(=C4)Br)O)N=O</smiles> is a member of the class of biindoles that is indirubin substituted at position 6 by a bromo group and in which the keto group at position 3' has undergone condensation with hydroxylamine to form the corresponding oxime. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a ketoxime, an organobromine compound, a member of oxindoles and a biindole.


The molecule <smiles>C1=C(N=C[N-]1)C[C@H](C(=O)[O-])N</smiles> is the D-enantiomer of histidinate(2-). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-histidinate(1-). It is an enantiomer of a L-histidinate(2-).


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


The molecule <smiles>[O]</smiles> <smiles>[O]</smiles> is oxygen atom. It has the role of macronutrient . It is also related to or classified as nonmetal atom  . It is also related to or classified as chalcogen  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a branched amino tetrasaccharide consisting of a beta-D-galactose residue (1->3)-linked to the reducing-end GalNAc residue of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine residues linked (1->4) and (1->6) respectively. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>O=C(O)C[C@@H](OC)CCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>O=C(O)C[C@@H](OC)CCCCCCCCCCCCCCCCCCCCC</smiles> is 3-Methoxytetracosanoic acid. It is also related to or classified as very long-chain fatty acid  .


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


The molecule <smiles>NC(=O)CN(CC([O-])=O)CC([O-])=O</smiles> <smiles>NC(=O)CN(CC([O-])=O)CC([O-])=O</smiles> is 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-). It is a conjugate acid of 2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate(3-) . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as ADA .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O</smiles> is alpha-Neup5Gc-(2->6)-D-GalpNAc in which the anomeric configuration at the reducing end is alpha. It has a role as an epitope.


The molecule <smiles>C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> <smiles>C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is A positively charged methylguanosine in which a single methyl substituent is located at position 7. It has the role of metabolite . It is also related to or classified as methylguanosine , organic cation .


The molecule <smiles>O(C1=CC(O)=C(C=C1)C(=O)C(O)=O)C</smiles> <smiles>O(C1=CC(O)=C(C=C1)C(=O)C(O)=O)C</smiles> is 2-(2-hydroxy-4-methoxyphenyl)-2-oxoacetic acid. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1[C@@H]([C@@H]([C@H](C(O1)O)OP(=O)(O)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O</smiles> is a member of the class of agrocinopines that consists of beta-D-fructose and L-arabinose units joined via a phosphodiester linkage between position 4 of fructose and position 2 of arabinose. It has a role as a plant metabolite. It derives from a beta-D-fructofuranose and a L-arabinopyranose.


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


The molecule <smiles>N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O</smiles> <smiles>N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O</smiles> is A phenylalanine derivative comprising L-phenylalanine having [bis(2-chloroethyl)amino group at the 4-position on the phenyl ring. It has the role of alkylating agent . It has the role of antineoplastic agent . It has the role of immunosuppressive agent . It has the role of carcinogenic agent . It has the role of drug allergen . It is also related to or classified as organochlorine compound  . It is also related to or classified as nitrogen mustard , non-proteinogenic L-alpha-amino acid , L-phenylalanine derivative .


The molecule <smiles>CCCCCCCCCCCCCCC(C)O</smiles> <smiles>CCCCCCCCCCCCCCC(C)O</smiles> is A secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 2. It has the role of antibacterial agent . It has the role of apoptosis inducer . It has the role of animal metabolite . It has the role of marine metabolite . It has the role of bacterial xenobiotic metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as hexadecanol .


The molecule <smiles>C(CC/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)[O-])CCO</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 20-hydroxy-11,12-epoxy-(5Z,8Z,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, a hydroxy fatty acid anion, an icosanoid anion and a polyunsaturated fatty acid anion. It derives from an 11,12-EET(1-). It is a conjugate base of an 11,12-epoxy-20-hydroxy-(5Z,8Z,14Z)-icosatrienoic acid.


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


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


The molecule <smiles>C[C@H]1C[C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O)CO)O)O</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been converted to the corresponding beta-D-galactopyranosyl and 4,6-dideoxy-alpha-L-xylo-hexopyranosyl derivatives, respectively. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-Galp-(1->3)-beta-D-GlcpNAc.


The molecule <smiles>Oc1ccccc1-c1nc(-c2ccccc2O)n(n1)-c1ccccc1</smiles> <smiles>Oc1ccccc1-c1nc(-c2ccccc2O)n(n1)-c1ccccc1</smiles> is A member of the class of  triazoles that is 1-phenyl-1H-1,2,4-triazole substituted by 2-hydroxyphenyl groups at positions 3 and 5. It is also related to or classified as phenols  . It is also related to or classified as triazoles .


The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@H]1O)CO)N2C(O)=C(N=C2)C(N)=O</smiles> <smiles>O[C@H]1[C@@H](O[C@@H]([C@H]1O)CO)N2C(O)=C(N=C2)C(N)=O</smiles> is Mizoribine. It has the role of anticoronaviral agent . It is also related to or classified as imidazoles .


The molecule <smiles>O=CC1=C(OC)C(=C(O)C=C1C=O)C</smiles> <smiles>O=CC1=C(OC)C(=C(O)C=C1C=O)C</smiles> is Quadrilineatin. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CN1CC(=O)NC1=O</smiles> is a imidazolidine-2,4-dione that is the N-methyl-derivative of hydantoin. It has a role as a bacterial metabolite. It derives from a hydantoin.


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


The molecule <smiles>CC(N)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(N)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an aminobutanoyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-aminobutanoic acid. Its functional parent is butyryl-CoA . Its functional parent is 3-aminobutanoic acid . It is a conjugate acid of 3-aminobutyryl-CoA(3-) . It is also related to or classified as aminobutanoyl-CoA .


The molecule <smiles>CC1=CC(=CC(=C1C[C@@H]2CC(=O)OC2(C)C)C)O</smiles> is a sesquiterpene lactone that is butan-4-olide substituted by geminal methyl groups at position 5 and a 4-hydroxy-2,6-dimethylbenzyl group at position 4. Isolated from Solanum lyratum, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a butan-4-olide, a member of phenols and a sesquiterpene lactone.


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](OC1O)CO)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](OC1O)CO)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A glycosylglucose consisting of beta-D-xylopyranose and D-glucopyranose residues joined in sequence by a (1->2) glycosidic bond. Its functional parent is beta-D-xylose . Its functional parent is D-glucopyranose . It is also related to or classified as glycosylglucose .


The molecule <smiles>OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl</smiles> <smiles>OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl</smiles> is A monocarboxylic acid that is butanoic acid substituted at position 4 by a 4-[bis(2-chloroethyl)amino]phenyl group. A chemotherapy drug that can be used in combination with the antibody obinutuzumab for the treatment of chronic lymphocytic leukemia. It has the role of alkylating agent . It has the role of antineoplastic agent . It has the role of immunosuppressive agent . It has the role of carcinogenic agent . It has the role of drug allergen .   It is also related to or classified as organochlorine compound  . It is also related to or classified as monocarboxylic acid , aromatic amine , nitrogen mustard , tertiary amino compound .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C(CC)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C(CC)C</smiles> is Luteolin 7-[6''-(2-methylbutyryl)glucoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>N[C@@H](C[n+]1ccc(O)c(O)c1)C(O)=O</smiles> <smiles>N[C@@H](C[n+]1ccc(O)c(O)c1)C(O)=O</smiles> is A pyridinium ion that is L-alanine in which a methyl hydrogen is replaced by a 3,4-dioxidopyridinium-1-yl group. It is a conjugate acid of 3-(3,4-dioxidopyridinium-1-yl)-L-alanine(1-) . It is a conjugate acid of 3-(3,4-dihydroxypyridinium-1-yl)-L-alanine zwitterion . It is also related to or classified as pyridinium ion .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O</smiles> is the all-cis-isomer of a C22 polyunsaturated fatty acid having five double bonds in the 7-, 10-, 13-, 16- and 19-positions. It has a role as a human metabolite and an algal metabolite. It is a docosapentaenoic acid and an omega-3 fatty acid. It is a conjugate acid of a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate.


The molecule <smiles>O=C1C=C[C@@H]([C@]1(O)C(=O)CCCCCCCCCCCCCC)OC(=O)C</smiles> <smiles>O=C1C=C[C@@H]([C@]1(O)C(=O)CCCCCCCCCCCCCC)OC(=O)C</smiles> is 4-O-acetyl hygrophorone D14. It is also related to or classified as secondary alpha-hydroxy ketone  .


The molecule <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(C)[NH3+])=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(C)[NH3+])=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of 3-aminobutyryl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CCCCC(CC)CO</smiles> is a primary alcohol that is hexan-1-ol substituted by an ethyl group at position 2. It has a role as a volatile oil component and a plant metabolite.


The molecule <smiles>CC(C)(CO)[C@@H](O)C(=O)NCCCO</smiles> <smiles>CC(C)(CO)[C@@H](O)C(=O)NCCCO</smiles> is A monocarboxylic acid amide that is 3,3-dimethylbutanamide substituted by hydroxy groups at positions 2 and 4 and a 3-hydroxypropyl group at the carbomyl nitrogen. It has the role of cholinergic drug . It has the role of provitamin .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as amino alcohol .


The molecule <smiles>C=1C(=CC=C(C1)F)C2N(C(CS2)=O)C3=NC=CC=C3</smiles> <smiles>C=1C(=CC=C(C1)F)C2N(C(CS2)=O)C3=NC=CC=C3</smiles> is 2-(4-Fluorophenyl)-3-(2-pyridyl)thiazolidin-4-one. It has the role of anticoronaviral agent . It is also related to or classified as organofluorine compound  .


The molecule <smiles>OC(=O)c1cccc(c1)C([O-])=O</smiles> <smiles>OC(=O)c1cccc(c1)C([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of isophthalic acid. It is a conjugate acid of isophthalate(2-) . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>OC(Cc1cc(I)c(O)c(I)c1)C(O)=O</smiles> <smiles>OC(Cc1cc(I)c(O)c(I)c1)C(O)=O</smiles> is A 2-hydroxy monocarboxylic acid that is lactic acid substituted by a 4-hydroxy-3,5-diiodophenyl group at position 3. Its functional parent is 2-hydroxypropanoic acid . It is a conjugate acid of 3-(4-hydroxy-3,5-diiodophenyl)lactate . It is also related to or classified as phenols  . It is also related to or classified as organoiodine compound  . It is also related to or classified as 2-hydroxy monocarboxylic acid .


The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)N=O)OC</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose; major species at pH 7.3. It is a conjugate base of a dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose.


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


The molecule <smiles>OC(CCC/C=C\C\C=C/C=C/C=C/[C@H]([C@H](CCCCC)OO)OO)=O</smiles> <smiles>OC(CCC/C=C\C\C=C/C=C/C=C/[C@H]([C@H](CCCCC)OO)OO)=O</smiles> is A bis(hydroperoxy)icosatetraenoic acid that is (5Z,8Z,10E,12E)-icosatetraenoic acid carrying two hydroperoxy substituents at positions 14 and 15 (the 14R,15S-stereoisomer). It has the role of human xenobiotic metabolite . It is a conjugate acid of 14(R),15(S)-DiHPETE(1-) . It is also related to or classified as bis(hydroperoxy)icosatetraenoic acid .


The molecule <smiles>C1=CC=C(C=C1)CC2=NC(=CN3C2=NC(=C3O)CC4=CC=C(C=C4)O)C5=CC=C(C=C5)O</smiles> is an imidazopyrazine that is imidazo[1,2-a]pyrazin-3(7H)-one in which positions 2, 6, and 8 are substituted by 4-hydroxybenzyl, 4-hydroxyphenyl, and benzyl groups, respectively. It has a role as a luciferin. It is a member of phenols and an imidazopyrazine. It derives from a hydride of an imidazo[1,2-a]pyrazine.


The molecule <smiles>CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=CC=C3O)O)C(=C)C)C</smiles> is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 2' and 6' and a lavandulyl group at position 8. Isolated from Sophora exigua and Artemisia indica, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It derives from a (2S)-flavanone.


The molecule <smiles>COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC</smiles> <smiles>COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC</smiles> is A benzylisoquinoline alkaloid that is isoquinoline substituted by methoxy groups at positions 6 and 7 and a 3,4-dimethoxybenzyl group at position 1. It has been isolated from Papaver somniferum. It has the role of vasodilator agent . It has the role of antispasmodic drug . It is also related to or classified as benzylisoquinoline alkaloid , isoquinolines , dimethoxybenzene .


The molecule <smiles>NC(=O)CN(CC(O)=O)CC([O-])=O</smiles> <smiles>NC(=O)CN(CC(O)=O)CC([O-])=O</smiles> is 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-). It is a conjugate acid of 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-) . It is also related to or classified as ADA .


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)N)C(=O)N2C[C@@H](C[C@H]2C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)O</smiles> is an oligopeptide that is an analogue of bradykinin in which the third amino acid, proline, is replaced with hydroxyproline. It has a role as a human urinary metabolite and a bradykinin receptor agonist. It is an oligopeptide and a peptide hormone. It derives from a bradykinin. It is a conjugate base of a [Hyp(3)]-bradykinin(2+).


The molecule <smiles>ClC1=C(O)C=C2O[C@@]34[C@H](C2=C1)SSSSC(C(N3OC)=O)NC4=O</smiles> <smiles>ClC1=C(O)C=C2O[C@@]34[C@H](C2=C1)SSSSC(C(N3OC)=O)NC4=O</smiles> is Tetrathioaspirochlorine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=CC=C([C@H]3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=C2)C</smiles> <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=CC=C([C@H]3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=C2)C</smiles> is Naringenin 4'-O-alpha-L-rhamnopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[O-]C(CCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCCC)OO)OO)=O</smiles> <smiles>[O-]C(CCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCCC)OO)OO)=O</smiles> is A bis(hydroperoxy)icosatetraenoate that is the conjugate base of 14(R),15(S)-DiHPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as bis(hydroperoxy)icosatetraenoate .


The molecule <smiles>C1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a disaccharide consisting of beta-D-glucopyranose and beta-D-arabinopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and a beta-D-arabinopyranose.


The molecule <smiles>Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C</smiles> <smiles>Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C</smiles> is A pyrido[4,3-b]indole compound having a 5-methyl-1H-imidazol-4-ylmethyl group at the 2-position. It has the role of serotonergic antagonist . It has the role of antiemetic . It has the role of gastrointestinal drug . It is also related to or classified as imidazoles , pyridoindole .


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


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 20:3/0:0 in which the acyl group at position 1 is specified as (8Z,11Z,14Z)-icosatrienoyl. It is a 1-O-acyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine 20:3/0:0. It derives from an all-cis-icosa-8,11,14-trienoic acid.


The molecule <smiles>[Cl-].CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1</smiles> <smiles>[Cl-].CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1</smiles> is A (synthetic) quaternary ammonium salt that is benzyldimethylamine in which the nitrogen is quaternised by a 2-{2-[p-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl group, with chloride as the counter-ion. An antiseptic and disinfectant, it is active against a broad spectrum of bacteria, fungi, moulds and viruses. It has the role of antiviral agent . It has the role of antibacterial agent . It has the role of antifungal agent . It has the role of antiseptic drug . It has the role of disinfectant . It is also related to or classified as chloride salt , quaternary ammonium salt , aromatic ether .


The molecule <smiles>O=C1O[C@H](CC=CC(=O)[C@H](O)[C@@H](CC=CC=2C1=C(O)C=C(OC)C2)O)C</smiles> <smiles>O=C1O[C@H](CC=CC(=O)[C@H](O)[C@@H](CC=CC=2C1=C(O)C=C(OC)C2)O)C</smiles> is Cochliomycin F. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


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


The molecule <smiles>O1C(OC2=C(CCC(=O)C)C=C3C(OC(=O)C=C3)=C2)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC2=C(CCC(=O)C)C=C3C(OC(=O)C=C3)=C2)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-{[2-oxo-6-(3-oxobutyl)-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>C(=C\C=C\[C@H](CCCCC)OO)\C=C\[C@H](C/C=C\CCCC(O)=O)OO</smiles> <smiles>C(=C\C=C\[C@H](CCCCC)OO)\C=C\[C@H](C/C=C\CCCC(O)=O)OO</smiles> is an icosanoid that is (5Z,9E,11Z,13E)-icosatetraenoic acid carrying two hydroperoxy substituents at positions 8 and 15 (the 8S,15S-stereoisomer). It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . Its functional parent is arachidonic acid . It is a conjugate acid of 8(S),15(S)-DiHPETE(1-) . It is also related to or classified as bis(hydroperoxy)icosatetraenoic acid .


The molecule <smiles>CCC(CC)N</smiles> is a primary aliphatic amine that is pentane substituted by an amino group at position 3. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a pentane.


The molecule <smiles>Cl[Fe](Cl)Cl</smiles> <smiles>Cl[Fe](Cl)Cl</smiles> is iron trichloride. It has the role of Lewis acid . It has the role of astringent . It is also related to or classified as iron coordination entity .


The molecule <smiles>OC(=O)c1cccc(O)c1</smiles> <smiles>OC(=O)c1cccc(O)c1</smiles> is A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc. It has the role of plant metabolite . It has the role of bacterial metabolite . Its functional parent is benzoic acid . It is a conjugate acid of 3-hydroxybenzoate . It is also related to or classified as monohydroxybenzoic acid .


The molecule <smiles>CC1OC(C)OC(C)O1</smiles> <smiles>CC1OC(C)OC(C)O1</smiles> is A trioxane that is 1,3,5-trioxane substituted by methyl groups at positions 2, 4 and 6. It has the role of sedative . It is also related to or classified as trioxane  .


The molecule <smiles>O1[C@@H](CCC2=C1C(=C(OC)C=C2)C)C3=CC=C(O)C=C3</smiles> <smiles>O1[C@@H](CCC2=C1C(=C(OC)C=C2)C)C3=CC=C(O)C=C3</smiles> is 4'-Hydroxy-7-methoxy-8-methylflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>COC1=C2C(=C3[C@@H]4CCO[C@@H]4OC3=C1)OC5=CC=CC(=C5C2=O)O</smiles> is a sterigmatocystin whose skeleton comprises a xanthone ring system ortho-fused to a dihydrofuranofuran moiety. It has a role as a metabolite and a carcinogenic agent. It is a member of sterigmatocystins and a cyclic acetal.


The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C(=O)C2=C(NC(=O)C(C=C)(C)C)C=CC=C2)C</smiles> <smiles>O=C/1N[C@H](C(=O)N\C1=C/C(=O)C2=C(NC(=O)C(C=C)(C)C)C=CC=C2)C</smiles> is Golmaenone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(=C/C=C/[C@H](CCCCC)OO)/C=C/[C@H](C/C=C\CCCC([O-])=O)OO</smiles> <smiles>C(=C/C=C/[C@H](CCCCC)OO)/C=C/[C@H](C/C=C\CCCC([O-])=O)OO</smiles> is an icosanoid anion that is the conjugate base of 8(S),15(S)-DiHPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is arachidonate .  It is also related to or classified as hydroperoxy polyunsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as bis(hydroperoxy)icosatetraenoate , icosanoid anion .


The molecule <smiles>C([C@H]([C@H]([C@@H](C(=O)[O-])O)O)O)O</smiles> is conjugate base of D-arabinonic acid. It is a conjugate base of a D-arabinonic acid. It is an enantiomer of a L-arabinonate.


The molecule <smiles>O(C1=C(C2C(C(CC(=C2)C)C3=C(O)C=C(O)C=C3)C(=O)C4=C(O)C5=C(OC(C=C5)(C)C)C=C4)C(O)=C(C=C1)C(=O)/C=C/C6=C(O)C=C(O)C=C6)C7OC(C(O)C(O)C7O)C(O)=O</smiles> <smiles>O(C1=C(C2C(C(CC(=C2)C)C3=C(O)C=C(O)C=C3)C(=O)C4=C(O)C5=C(OC(C=C5)(C)C)C=C4)C(O)=C(C=C1)C(=O)/C=C/C6=C(O)C=C(O)C=C6)C7OC(C(O)C(O)C7O)C(O)=O</smiles> is 6-{2-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-2H-chromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-4-[(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3S,9S,10R)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(Cc1ccc(O)c(O)c1)C(O)=O</smiles> <smiles>OC(Cc1ccc(O)c(O)c1)C(O)=O</smiles> is 3-(3,4-dihydroxyphenyl)lactic acid. Its functional parent is rac-lactic acid . It is a conjugate acid of 3-(3,4-dihydroxyphenyl)lactate . It is also related to or classified as catechols  . It is also related to or classified as 2-hydroxy monocarboxylic acid .


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CC(=O)N)N)C(=O)O</smiles> is a dipeptide composed of L-asparagine and L-proline joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-proline.


The molecule <smiles>ClC1=C(/C=C/C)[C@@H](O)[C@@H]([C@H]1O)Cl</smiles> <smiles>ClC1=C(/C=C/C)[C@@H](O)[C@@H]([C@H]1O)Cl</smiles> is Cyclohelminthol IV. It is also related to or classified as alcohol  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>[H][O+]([H])[H]</smiles> <smiles>[H][O+]([H])[H]</smiles> is oxonium. It is a conjugate acid of water . It is also related to or classified as oxygen hydride , onium cation .


The molecule <smiles>CC(C)c1ccc(cc1)C([O-])=O</smiles> <smiles>CC(C)c1ccc(cc1)C([O-])=O</smiles> is A cumate that is the conjugate base of p-cumic acid. It has the role of plant metabolite . It is also related to or classified as cumate  .


The molecule <smiles>N1C(=C(C(=C1C(=O)O)C=2C3=CC=CC=C3NC2)C=4C5=CC=CC=C5NC4)C(O)=O</smiles> <smiles>N1C(=C(C(=C1C(=O)O)C=2C3=CC=CC=C3NC2)C=4C5=CC=CC=C5NC4)C(O)=O</smiles> is A pyrroledicarboxylic acid that is pyrrole-2,5-dicarboxylic acid in which the hydrogens at positions 3 and 4 have been replaced by indol-3-yl groups. It has the role of bacterial metabolite . It is a conjugate acid of chromopyrrolate(2-) . It is also related to or classified as indoles , pyrroledicarboxylic acid .


The molecule <smiles>C[C@H](CC/C=C(\\C)/C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a C27 bile acid that is 5beta-cholest-24-en-26-oic acid substituted by hydroxy groups at positions 3alpha and 7beta. It has a role as a metabolite. It is a cholestanoid, a 3alpha-hydroxy steroid, a dihydroxy monocarboxylic acid, a bile acid, a 7beta-hydroxy steroid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>C(=C1C[N@+]2(C)[C@@](CC1)(CCCC2)[H])(C3=CC=CS3)C4=CC=CS4.[Br-]</smiles> <smiles>C(=C1C[N@+]2(C)[C@@](CC1)(CCCC2)[H])(C3=CC=CS3)C4=CC=CS4.[Br-]</smiles> is A organic bromide salt of tiquizium. It is an antispasmodic drug used for the treatment of convulsion and hypermobility in gastritis, gastric ulcer, duodenal ulcer, enteritis, irritable bowel syndrome, gallbladder disease, biliary tract disease and urolithiasis. It has the role of muscarinic antagonist . It has the role of anti-ulcer drug . It has the role of antispasmodic drug . It is also related to or classified as quaternary ammonium salt , organic bromide salt .