The molecule <smiles>O=C/1N[C@@H](C(=O)N\C1=C/C=2NC=NC2)C(C)C</smiles> <smiles>O=C/1N[C@@H](C(=O)N\C1=C/C=2NC=NC2)C(C)C</smiles> is JBIR-75. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COC1=CC(=CC(=C1[O-])O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is the conjugate base of laricitrin arising from deprotonation of the 3-OH group; major species at pH 7.3. It is a conjugate base of a laricitrin.


The molecule <smiles>[H]C(=O)C1=C(O)C(O)=C(C(C)C)C2=C1C(O)=C(C(C)=C2)C1=C(O)C2=C(C=C1C)C(C(C)C)=C(O)C(O)=C2C([H])=O</smiles> <smiles>[H]C(=O)C1=C(O)C(O)=C(C(C)C)C2=C1C(O)=C(C(C)=C2)C1=C(O)C2=C(C=C1C)C(C(C)C)=C(O)C(O)=C2C([H])=O</smiles> is gossypol. It has the role of antispermatogenic agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as aldehyde  .   It is also related to or classified as hexol  . It is also related to or classified as hydroxynaphthalene , polyphenol .


The molecule <smiles>O=C1C(O[C@@H]2O[C@H]([C@H](O)[C@H]([C@H]2O)O)C)=C(OC3=C1C(O)=CC(=C3)O)C4=CC(O)=C(OC)C(=C4)O</smiles> <smiles>O=C1C(O[C@@H]2O[C@H]([C@H](O)[C@H]([C@H]2O)O)C)=C(OC3=C1C(O)=CC(=C3)O)C4=CC(O)=C(OC)C(=C4)O</smiles> is Mearnsitrin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O)[H])C)[H])CO</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O)[H])C)[H])CO</smiles> is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional hydroxy susbstituent at position 19. It has the role of human urinary metabolite . Its functional parent is 17beta-hydroxy-5alpha-androstan-3-one . It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 19-hydroxy steroid , androstanoid .


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


The molecule <smiles>CC(C)(C)C(C(=O)O)N</smiles> is a glycine derivative that is glycine with a tertiary butyl group at position 2. It has a role as a metabolite.


The molecule <smiles>CC(=O)OC1CC2CCC1(C)C2(C)C</smiles> <smiles>CC(=O)OC1CC2CCC1(C)C2(C)C</smiles> is bornyl acetate. It has the role of flavouring agent . It has the role of fragrance . It is also related to or classified as organic molecular entity .


The molecule <smiles>Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1</smiles> <smiles>Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is an N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-ribofuranosyl residue via an N-glycosidic linkage. An antineoplastic agent, it is used in the treatment of myeloid leukaemia. It has the role of antineoplastic agent . Its functional parent is beta-D-ribose . It is also related to or classified as N-glycosyl-1,3,5-triazine , nucleoside analogue .


The molecule <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(O)(O)=O)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(O)(O)=O)c(=O)n1</smiles> is A cytidine phosphate compound having the phosphate group at the 2'-position. It is a conjugate acid of cytidine 2'-phosphate(2-) . It is also related to or classified as cytidine phosphate , pyrimidine ribonucleoside 2'-monophosphate .


The molecule <smiles>CCN(CC1=CC=CC=C1)C(CN2C=3C(=CN=C(C4=CC=CC=C4)N3)N(C)C2=O)=O</smiles> <smiles>CCN(CC1=CC=CC=C1)C(CN2C=3C(=CN=C(C4=CC=CC=C4)N3)N(C)C2=O)=O</smiles> is Emapunil. It has the role of anxiolytic drug . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)/C(=N\\OCC(=O)O)/C=C4[C@@]3(CC[C@@H](C4)O)C</smiles> is the 7-oxime of dehydroepiandrosterone, substituted on the oxime oxygen by a carboxymethyl group. It has a role as an immunological adjuvant. It is a ketoxime and a 3beta-hydroxy-Delta(5)-steroid. It derives from a dehydroepiandrosterone.


The molecule <smiles>OC[C@H]1OC(O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1OC(O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylglucose comprising beta-D-glucose having a D-galactosyl residue at the 4-position. It is also related to or classified as glycosylglucose .


The molecule <smiles>C(C(=O)O)[C@](C(=O)O)(O)C(C)C</smiles> <smiles>C(C(=O)O)[C@](C(=O)O)(O)C(C)C</smiles> is an optically active form of 2-isopropylmalic acid having S-configuration. It is a conjugate acid of (2S)-2-isopropylmalate(2-) . It is also related to or classified as 2-isopropylmalic acid  .


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


The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)([O-])[O-]</smiles> <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)([O-])[O-]</smiles> is A 1-(Z)-alk-1-enyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of any 1-(1Z-octadecenyl)-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-(Z)-alk-1-enyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>O=C/1NC=2C(\C1=C/3\SC(N(C3=O)CCC(=O)O)=S)=CC(=CC2)Cl</smiles> <smiles>O=C/1NC=2C(\C1=C/3\SC(N(C3=O)CCC(=O)O)=S)=CC(=CC2)Cl</smiles> is A member of the class of oxindoles that is 5-chloro-oxindole in which the methylene hydrogens at position 3 have been replaced by an N-(2-carboxyethyl)rhodanin-5-ylidene group. It has the role of antineoplastic agent . Its functional parent is 3-methyleneoxindole . Its functional parent is rhodanine .  It is also related to or classified as organochlorine compound  . It is also related to or classified as monocarboxylic acid , oxindoles , thiazolidinone .


The molecule <smiles>FC(F)(F)Oc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1</smiles> <smiles>FC(F)(F)Oc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1</smiles> is triflumuron.  It is also related to or classified as organofluorine compound  . It is also related to or classified as aromatic ether , benzoylurea insecticide , monochlorobenzenes .


The molecule <smiles>O=C(O)CCCCCCC[C@H](O)C#C[C@H](O)CCCC</smiles> <smiles>O=C(O)CCCCCCC[C@H](O)C#C[C@H](O)CCCC</smiles> is Gallicynoic acid H. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>Oc1ccc2CCCc2c1</smiles> <smiles>Oc1ccc2CCCc2c1</smiles> is A member of the class of phenols that is indan which has been hydroxylated at position 5. It is also related to or classified as phenols  . It is also related to or classified as indanes .


The molecule <smiles>C(CCC(=O)O)CCC(=O)[O-]</smiles> is a dicarboxylic acid monoanion that is the conjugate base of pimelic acid. It has a role as an Escherichia coli metabolite. It is a dicarboxylic acid monoanion and a pimelate. It is a conjugate base of a pimelic acid. It is a conjugate acid of a pimelate(2-).


The molecule <smiles>COc1cc(ccc1O)\C=C\C(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C([O-])=O</smiles> <smiles>COc1cc(ccc1O)\C=C\C(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C([O-])=O</smiles> is the conjugate base of 4-O-feruloyl-D-quinic acid; major species at pH 7.3. Its functional parent is (-)-quinate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O</smiles> is glycyphyllin. Its functional parent is phloretin . It is also related to or classified as alpha-L-rhamnoside  .


The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[O-]</smiles> <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[O-]</smiles> is A 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine; major species at pH 7.3. It is also related to or classified as anionic phospholipid .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,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]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(O)=O</smiles> <smiles>COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(O)=O</smiles> is A dicarboxylic acid monoamide obtained by formal condensation between the amino group of cis-4-aminocyclohexanecarboxylic acid and the cyclopentanecarboxylic acid group of 1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarboxylic acid. A potent inhibitor of neutral endopeptidase (NEP, neprilysin, EC 3.4.24.11), it is used as its 2,3-dihydro-1H-inden-5-yl ester prodrug in the treatment of chronic heart failure. It has the role of EC 3.4.24.* (metalloendopeptidase) inhibitor . It is also related to or classified as dicarboxylic acid , dicarboxylic acid monoamide .


The molecule <smiles>O=C1C2=C(O)C=3C(=C(OC)C=C(C3)OC)C(=C2CO[C@H]1C)O</smiles> <smiles>O=C1C2=C(O)C=3C(=C(OC)C=C(C3)OC)C(=C2CO[C@H]1C)O</smiles> is (3S)-5,10-dihydroxy-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromen-4-one. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)/C=C/C(=O)NO</smiles> is a hydroxamic acid obtained by formal condensation of the carboxy group of (2E)-3-[4-({[2-(2-methylindol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enoic acid with the amino group of hydroxylamine. A histone deacetylase inhibitor used (as its lactate salt) in combination with bortezomib and dexamethasone for the treatment of multiple myeloma. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an angiogenesis modulating agent. It is a hydroxamic acid, a member of cinnamamides, a secondary amino compound and a methylindole. It is a conjugate base of a panobinostat(1+).


The molecule <smiles>O1[C@](C(O)[C@@H](O)[C@H](O)C1CO)(C=2C(O)=C3C(OC(=CC3=O)C4=CC(OC)=C(OC)C=C4)=CC2OC)[H]</smiles> <smiles>O1[C@](C(O)[C@@H](O)[C@H](O)C1CO)(C=2C(O)=C3C(OC(=CC3=O)C4=CC(OC)=C(OC)C=C4)=CC2OC)[H]</smiles> is Isoorientin 7,3',4'-trimethyl ether. It is also related to or classified as C-glycosyl compound , flavonoids .


The molecule <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](O[C@@H]5O[C@@H]([C@H](NC)[C@@H]([C@H]5O)O)C)[C@H](C3C=C2C(=O)C6=C1C=C(OC)C=C6O)O)C(=O)N[C@H](C(=O)O)CO</smiles> <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](O[C@@H]5O[C@@H]([C@H](NC)[C@@H]([C@H]5O)O)C)[C@H](C3C=C2C(=O)C6=C1C=C(OC)C=C6O)O)C(=O)N[C@H](C(=O)O)CO</smiles> is Pradimicin FB. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C1([C@@H]([C@H]([C@@H](C([C@@H]1O)=O)O)O)O)=O</smiles> <smiles>C1([C@@H]([C@H]([C@@H](C([C@@H]1O)=O)O)O)O)=O</smiles> is A beta-diketone obtained by formal oxidation of the 2 and 4 hydroxy groups of scyllo-inositol to the corresponding ketones. It has the role of marine metabolite . It has the role of bacterial metabolite . Its functional parent is scyllo-inositol . It is also related to or classified as tetrahydroxycyclohexanone , beta-diketone .


The molecule <smiles>[H]C(N[C@@H](CC1=CC=CC=C1)C([O-])=O)=O</smiles> <smiles>[H]C(N[C@@H](CC1=CC=CC=C1)C([O-])=O)=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-formyl-L-phenylalanine. It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


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%10OC%10(C)C)OC([C@H]9O7)(C)C)C)O)C=C2)C[C@@H]%11[C@@H]1C(OC%11(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%10OC%10(C)C)OC([C@H]9O7)(C)C)C)O)C=C2)C[C@@H]%11[C@@H]1C(OC%11(C)C)(C)C</smiles> is Lolitrem A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C</smiles> <smiles>CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C</smiles> is prallethrin. It has the role of agrochemical . It has the role of pyrethroid ester insecticide . Its functional parent is chrysanthemic acid .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as cyclopropanes .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCC[NH3+])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at the reducing-end anomeric centre is replaced by a 3-azaniumylpropyl group. It is a glycoside and a primary ammonium ion. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.


The molecule <smiles>O(C1=C(O)C(O)=CC(=C1)C)C</smiles> <smiles>O(C1=C(O)C(O)=CC(=C1)C)C</smiles> is 3-Methoxy-5-methylbenyene-1,2-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(O)=O</smiles> <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(O)=O</smiles> is an anthracycline antibiotic that is 13-deoxycarminomycin substituted at position 10 by a carboxy group. Its functional parent is carminomycin . It is also related to or classified as p-quinones , deoxy hexoside , hydroxy monocarboxylic acid , aminoglycoside , anthracycline antibiotic , monosaccharide derivative .


The molecule <smiles>COc1cc(OC)c2C(=O)[C@]3(Oc2c1Cl)[C@H](C)CC(=O)C=C3OC</smiles> <smiles>COc1cc(OC)c2C(=O)[C@]3(Oc2c1Cl)[C@H](C)CC(=O)C=C3OC</smiles> is an oxaspiro compound produced by Penicillium griseofulvum. It is used by mouth as an antifungal drug for infections involving the scalp, hair, nails and skin that do not respond to topical treatment. It has the role of antibacterial agent . It has the role of Penicillium metabolite . It is also related to or classified as organochlorine compound  . It is also related to or classified as oxaspiro compound , 1-benzofurans , antibiotic antifungal drug , benzofuran antifungal drug .


The molecule <smiles>S(=O)(=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2NC)C)O[C@@H]3C4=C(C(O)=C(C(=O)N[C@@H](C(=O)O)CO)C(=C4)C)C=5C(O)=C6C(=O)C=7C=C(OC)C=C(C7C(C6=CC5[C@H]3O)=O)O)O</smiles> <smiles>S(=O)(=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2NC)C)O[C@@H]3C4=C(C(O)=C(C(=O)N[C@@H](C(=O)O)CO)C(=C4)C)C=5C(O)=C6C(=O)C=7C=C(OC)C=C(C7C(C6=CC5[C@H]3O)=O)O)O</smiles> is Pradimicin FS. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCCCCCC/C=C\CCCCCCCC)=O)[O-]</smiles> <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCCCCCC/C=C\CCCCCCCC)=O)[O-]</smiles> is A 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine; major species at pH 7.3. It is also related to or classified as anionic phospholipid .


The molecule <smiles>S1S[C@]2(N(C)C([C@@]1(N(C)C2=O)CO)=O)CC3=CC=CC=C3</smiles> <smiles>S1S[C@]2(N(C)C([C@@]1(N(C)C2=O)CO)=O)CC3=CC=CC=C3</smiles> is A26771A.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)CO</smiles> is A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-alpha-D-manno-octulosonic acid. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of two D-mannose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked alpha(1->4), at the reducing end. An intermediate glycan structure of glycosylated proteins It is a glucosamine oligosaccharide and an amino trisaccharide.


The molecule <smiles>[H][In]([H])[H]</smiles> <smiles>[H][In]([H])[H]</smiles> is indigane. It is also related to or classified as indium molecular entity , mononuclear parent hydride .


The molecule <smiles>CC(S)=O</smiles> <smiles>CC(S)=O</smiles> is A thioacetic acid that is acetic acid in which the oxygen atom of the hydroxy group has been replaced by a sulfur atom. It is also related to or classified as thioacetic acid .


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


The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCCCCCCCCCCCCCC)=O)[O-]</smiles> <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCCCCCCCCCCCCCC)=O)[O-]</smiles> is A 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-O-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine; major species at pH 7.3. Its functional parent is N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acyl-1-[(1Z)-alkenyl]-sn-glycero-3-phosphoethanolamine(1-)  .


The molecule <smiles>[H]C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O</smiles> <smiles>[H]C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O</smiles> is an N-acyl-L-phenylalanine that is L-phenylalanine in which one of the hydrogens of the amino group has been replaced by a formyl group. It is a conjugate acid of N-formyl-L-phenylalaninate . It is also related to or classified as N-acyl-L-phenylalanine  .


The molecule <smiles>O=C/1NC(C(=O)NCC(=O)N(C(C(=O)NC(C(=O)OC(C(C(NC(C(NC(C(N\C1=C/C)=O)CC2=CC=C(O)C=C2)=O)C(O)C)=O)NC(=O)C(NC(=O)C(O)C(O[C@H]3O[C@@H](C(O)C(C3O)O)C)CCCCCCCCCCC)C(O)C)C)CCC(=O)N)C(O[C@@H]4OC(C(O)[C@H]([C@H]4O)O)CO)C)C)CCC(=O)N</smiles> <smiles>O=C/1NC(C(=O)NCC(=O)N(C(C(=O)NC(C(=O)OC(C(C(NC(C(NC(C(N\C1=C/C)=O)CC2=CC=C(O)C=C2)=O)C(O)C)=O)NC(=O)C(NC(=O)C(O)C(O[C@H]3O[C@@H](C(O)C(C3O)O)C)CCCCCCCCCCC)C(O)C)C)CCC(=O)N)C(O[C@@H]4OC(C(O)[C@H]([C@H]4O)O)CO)C)C)CCC(=O)N</smiles> is Habetaallidin B. It is also related to or classified as glycoside  . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>C[C@@H]1CC[C@H]2[C@]13CCC(C3)C(=C)C2(C)C</smiles> is a tricyclic hydrocarbon and sesquiterpene that is octahydro-1H-3a,6-methanoazulene which is substituted by a methylidene group at position 7 and by methyl groups at positions 3, 8, and 8. It is a sesquiterpene and a tricyclic hydrocarbon.


The molecule <smiles>[H][C@@]12[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@]1(C)[C@H](O)CC=C2C</smiles> <smiles>[H][C@@]12[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@]1(C)[C@H](O)CC=C2C</smiles> is A sesquiterpene lactone of the eudesmanolide group. It is also related to or classified as sesquiterpene lactone .


The molecule <smiles>O=C(N[C@@H](C)C(O)=O)CCCCCCCCCCCCCCC</smiles> <smiles>O=C(N[C@@H](C)C(O)=O)CCCCCCCCCCCCCCC</smiles> is N-Palmitoyl alanine. It is a conjugate acid of N-palmitoyl-L-alaninate . It is also related to or classified as N-acyl-L-amino acid .


The molecule <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](OS(O)(=O)=O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@@H]1O)COS(O)(=O)=O</smiles> <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](OS(O)(=O)=O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@@H]1O)COS(O)(=O)=O</smiles> is (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[(2R,3R,4R,5R,6S)-6-hydroxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid. It is also related to or classified as carbohydrate sulfate , disaccharide derivative .


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


The molecule <smiles>O=C(O)[C@@H](N)CCCCCCCCSC</smiles> <smiles>O=C(O)[C@@H](N)CCCCCCCCSC</smiles> is an L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms.  It is also related to or classified as hexahomomethionine  . It is also related to or classified as L-polyhomomethionine .


The molecule <smiles>C=1(C=CC(=CC1)C(OC)=O)OS([O-])(=O)=O</smiles> <smiles>C=1(C=CC(=CC1)C(OC)=O)OS([O-])(=O)=O</smiles> is A phenyl sulfate oxoanion that is the conjugate base of methyl-4-hydroxybenzoate O-sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion  .


The molecule <smiles>O=C1C(CC=CC2C3(C(=O)NC(C3C(C)C4(C2O4)C)CC5=CC=CC=C5)OC(CCC1C)=O)CO</smiles> <smiles>O=C1C(CC=CC2C3(C(=O)NC(C3C(C)C4(C2O4)C)CC5=CC=CC=C5)OC(CCC1C)=O)CO</smiles> is (10E)-18-benzyl-8-(hydroxymethyl)-6,15,16-trimethyl-2,14-dioxa-19-azatetracyclo[10.8.0.01,17.013,15]icos-10-ene-3,7,20-trione. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>CCCCCCCCCC(=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>CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of decanoic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is coenzyme A . Its functional parent is decanoic acid . It is a conjugate acid of decanoyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA  . It is also related to or classified as medium-chain fatty acyl-CoA .


The molecule <smiles>O=C1O[C@@](O)(CCC(=O)OC)C(C1)=C(C(=O)OC)C(=O)OC</smiles> <smiles>O=C1O[C@@](O)(CCC(=O)OC)C(C1)=C(C(=O)OC)C(=O)OC</smiles> is Ghanamycin A. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@@]12C[C@H](C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)COC2=O)O</smiles> is a C20-gibberellin that is tha lactone form of gibberellin A15 carrying two additional hydroxy substituents at positions 3 and 7. It has a role as a plant metabolite. It is a C20-gibberellin, a gibberellin monocarboxylic acid, a lactone, a dihydroxy monocarboxylic acid and an olefinic compound. It derives from a gibberellin A15 (lactone form).


The molecule <smiles>CC1=CC(=C(C)N1C2=CC=C(C=C2)F)C(CN3CCCC3)=O</smiles> <smiles>CC1=CC(=C(C)N1C2=CC=C(C=C2)F)C(CN3CCCC3)=O</smiles> is IU1. It has the role of EC 3.4.19.* (omega-peptidase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCC1=CC=CC=C1</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCC1=CC=CC=C1</smiles> is 15-phenyl pentadecanoic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>[H][C@]1(C[C@@H](C)C[C@H](C)C1=O)[C@H](O)CC1CC(=O)NC(=O)C1</smiles> <smiles>[H][C@]1(C[C@@H](C)C[C@H](C)C1=O)[C@H](O)CC1CC(=O)NC(=O)C1</smiles> is A dicarboximide that is 4-(2-hydroxyethyl)piperidine-2,6-dione in which one of the hydrogens attached to the carbon  bearing the hydroxy group is replaced by a 3,5-dimethyl-2-oxocyclohexyl group. It is an antibiotic produced by the bacterium Streptomyces griseus. It has the role of anticoronaviral agent . It has the role of ferroptosis inhibitor . It has the role of protein synthesis inhibitor . It has the role of neuroprotective agent . It has the role of bacterial metabolite . Its functional parent is piperidine-2,6-dione . It is also related to or classified as dicarboximide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as cyclic ketone , piperidones , piperidine antibiotic , antibiotic fungicide .


The molecule <smiles>CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC([O-])=O</smiles> <smiles>CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC([O-])=O</smiles> is retinoate.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as retinoid anion .


The molecule <smiles>OC(=O)c1ccc(O)cc1</smiles> <smiles>OC(=O)c1ccc(O)cc1</smiles> is A monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring. It has the role of plant metabolite . It has the role of algal metabolite . It is a conjugate acid of 4-hydroxybenzoate . It is also related to or classified as monohydroxybenzoic acid .


The molecule <smiles>O=C1C(=COCC1)CC(=O)OCCC2=CC=C(O)C=C2</smiles> <smiles>O=C1C(=COCC1)CC(=O)OCCC2=CC=C(O)C=C2</smiles> is 4-hydroxyphenethyl 2-(4-oxo-5,6-dihydro-2H-pyran-3-yl) acetate. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>OC(=O)C(=C)OP(O)(O)=O</smiles> <smiles>OC(=O)C(=C)OP(O)(O)=O</smiles> is A monocarboxylic acid that is acrylic acid substituted by a phosphonooxy group at position 2. It is a metabolic intermediate in pathways like glycolysis and gluconeogenesis. It has the role of fundamental metabolite . Its functional parent is acrylic acid . It is a conjugate acid of phosphoenolpyruvate . It is a conjugate acid of phosphonatoenolpyruvate . It is also related to or classified as monocarboxylic acid , carboxyalkyl phosphate .


The molecule <smiles>NC(N)=N</smiles> <smiles>NC(N)=N</smiles> is an aminocarboxamidine, the parent compound of the guanidines.  It is also related to or classified as carboxamidine  . It is also related to or classified as guanidines , one-carbon compound .


The molecule <smiles>OC(CCC([O-])=O)C</smiles> <smiles>OC(CCC([O-])=O)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as hydroxy fatty acid anion .


The molecule <smiles>C1=CC=C(C=C1)C2=CC(=O)OC3=CC=CC=C32</smiles> is the simplest member of the class of neoflavones that is coumarin substituted by a phenyl group at position 4.


The molecule <smiles>COC1=C(OC)C(=O)C(C)=CC1=O</smiles> <smiles>COC1=C(OC)C(=O)C(C)=CC1=O</smiles> is A derivative of benzoquinone carrying a 5-methyl substituent; and methoxy substituents at positions 2 and 3. The core structure of the ubiquinone group of compounds. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as ubiquinones  .


The molecule <smiles>C=1(C=CC(=CC1)C(OC)=O)OS(O)(=O)=O</smiles> <smiles>C=1(C=CC(=CC1)C(OC)=O)OS(O)(=O)=O</smiles> is A benzoate ester that is methyl-4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is 4-hydroxybenzoic acid . It is a conjugate acid of methyl-4-hydroxybenzoate O-sulfate(1-) . It is also related to or classified as methyl ester  . It is also related to or classified as benzoate ester , aryl sulfate .


The molecule <smiles>O=C(OC)/C=C/C(C)(C)C</smiles> <smiles>O=C(OC)/C=C/C(C)(C)C</smiles> is 4,4-Dimethyl-pentenoic acid methyl ester. It is also related to or classified as fatty acid ester  .


The molecule <smiles>[C@H]12O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@H](O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]7[C@@H]([C@H]([C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2CO)[C@H](O7)CO)O)O)[C@H](O6)CO)O)O)[C@H](O5)CO)O)O)O)O)O)O</smiles> <smiles>[C@H]12O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@H](O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]7[C@@H]([C@H]([C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2CO)[C@H](O7)CO)O)O)[C@H](O6)CO)O)O)[C@H](O5)CO)O)O)O)O)O)O</smiles> is A cycloamylose composed of six alpha-(1->4) linked D-glucopyranose units. It is also related to or classified as cyclodextrin .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylserine 38:6 that is the conjugate base of hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine.


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


The molecule <smiles>[AsH]1C=CC=C1</smiles> <smiles>[AsH]1C=CC=C1</smiles> is that one of the three tautomers of arsole that has the double bonds at positions 2 and 4. It is also related to or classified as arsole  .


The molecule <smiles>[H]C(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C</smiles> <smiles>[H]C(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C</smiles> is an enal that consists of 3,7-dimethyl-9-nona-2,4,6,8-tetraenal (double bond geometry unspecified) carrying a 2,6,6-trimethylcyclohex-1-en-1-yl group at the 9-position. It has the role of human metabolite .  It is also related to or classified as enal  . It is also related to or classified as retinals .


The molecule <smiles>C=1(C=CC(=CC1)CC[NH3+])OS([O-])(=O)=O</smiles> <smiles>C=1(C=CC(=CC1)CC[NH3+])OS([O-])(=O)=O</smiles> is A zwitterion obtained by transfer of a proton from the sulfate to the amino group of tyramine sulfate; major species at pH 7.3. It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It is also related to or classified as zwitterion  .


The molecule <smiles>O=C1C=2O[C@]([C@@H]3CCC(=C[C@@H]3C2C(=O)C=4C1=C(O)C=C(O)C4)C)(CCC=C(C)C)C</smiles> <smiles>O=C1C=2O[C@]([C@@H]3CCC(=C[C@@H]3C2C(=O)C=4C1=C(O)C=C(O)C4)C)(CCC=C(C)C)C</smiles> is Debromomarinone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)C</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)C</smiles> is Eriodictin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>N=C=S</smiles> <smiles>N=C=S</smiles> is isothiocyanic acid. It is a conjugate acid of thiocyanate . It is also related to or classified as hydracid  . It is also related to or classified as one-carbon compound .


The molecule <smiles>CCC(C)CCCCCCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is icosan-1-ol substituted by a methyl group at position 18. It derives from an icosan-1-ol.


The molecule <smiles>O=[V++].[O-]S([O-])(=O)=O</smiles> <smiles>O=[V++].[O-]S([O-])(=O)=O</smiles> is vanadyl sulfate. It is also related to or classified as vanadium coordination entity , metal sulfate .


The molecule <smiles>COc1cccc(I)c1O</smiles> <smiles>COc1cccc(I)c1O</smiles> is 2-iodo-6-methoxyphenol. It is also related to or classified as phenols  . It is also related to or classified as organoiodine compound  .


The molecule <smiles>COc1ccc(CCN)cc1OC</smiles> <smiles>COc1ccc(CCN)cc1OC</smiles> is an  aromatic ether that is the derivative of 2-phenylethylamine with methoxy substituents at the 3- and 4-positions. It is an alkaloid isolated from the Cactaceae family. It has the role of allergen . It has the role of plant metabolite . It is also related to or classified as alkaloid  .  It is also related to or classified as phenylethylamine  . It is also related to or classified as aromatic ether .


The molecule <smiles>C=1(C=CC(=CC1)CCN)OS(O)(=O)=O</smiles> <smiles>C=1(C=CC(=CC1)CCN)OS(O)(=O)=O</smiles> is an aryl sulfate that is tyramine in which the phenolic hydrogen at position 4 has been replaced by a sulfo group. It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . Its functional parent is tyramine . It is also related to or classified as aryl sulfate , primary amino compound .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)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-[(3R,9R,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]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]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC1=CN=CN=C1N2CCN(CC2)CC3=NC=4C=CC(=CC4N3)C(F)(F)F</smiles> <smiles>CCC1=CN=CN=C1N2CCN(CC2)CC3=NC=4C=CC(=CC4N3)C(F)(F)F</smiles> is PF-4708671. It has the role of inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C1OC2=C(C=CC(=C2)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)C=4NC(C)=CC4)(C)C)C(=C1NC(=O)C5=CC(=C(O)C=C5)CC=C(C)C)O</smiles> <smiles>O=C1OC2=C(C=CC(=C2)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)C=4NC(C)=CC4)(C)C)C(=C1NC(=O)C5=CC(=C(O)C=C5)CC=C(C)C)O</smiles> is Novclobiocin 101.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>Fc1cccc(F)c1C(=O)NC(=O)Nc1cc(Cl)c(F)c(Cl)c1F</smiles> <smiles>Fc1cccc(F)c1C(=O)NC(=O)Nc1cc(Cl)c(F)c(Cl)c1F</smiles> is A N-acylurea that is N-carbamoyl-2,6-difluorobenzamide substituted by a 3,5-dichloro-2,4-difluorophenyl group at the terminal nitrogen atom. It has the role of insecticide . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is N-benzoylurea . It is also related to or classified as dichlorobenzene  . It is also related to or classified as difluorobenzene  . It is also related to or classified as N-acylurea .


The molecule <smiles>C1[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O[C@@H]1C(=O)O)OP(=O)(O)O</smiles> is an N-glycosyl compound with formula C12H15N2O11P that is a common intermediate in the biosynthesis of nikkomycins and polyoxins by bacteria. It has a role as a bacterial metabolite. It is a N-glycosyl compound, a furopyran, a 5-hydroxy monocarboxylic acid, a secondary alcohol, a pyrimidone and a monoalkyl phosphate. It derives from a uridine 5'-monophosphate.


The molecule <smiles>CCCCC\C=C/CC\C=C\C(O)=O</smiles> <smiles>CCCCC\C=C/CC\C=C\C(O)=O</smiles> is (2-trans,6-cis)-dodeca-2,6-dienoic acid. It is also related to or classified as dodecadienoic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O)C6(C)C)[H])[H])C</smiles> <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O)C6(C)C)[H])[H])C</smiles> is mogroside IIA. It has the role of plant metabolite . Its functional parent is mogroside I-A1 .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as mogroside .


The molecule <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCC</smiles> <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCC</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-hexadecanoyltaurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-)  .


The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2CC=C1C=C)(CC(=O)CC3(C)C)C</smiles> is a diterpenoid that is ent-cassa-12,15-diene in which the methylene hydrogens at position 2 have been replaced by a keto group. It has a role as a plant metabolite. It is a diterpenoid and a cyclic terpene ketone. It derives from a hydride of an ent-cassa-12,15-diene.


The molecule <smiles>C1C=CC=CC=C1</smiles> <smiles>C1C=CC=CC=C1</smiles> is A cycloheptatriene with unsaturation at positions 1, 3 and 5. It is also related to or classified as annulene  . It is also related to or classified as cycloheptatriene .


The molecule <smiles>C(/C(=C/[O-])/C=C/C(=O)C(=O)O)C(=O)[O-]</smiles> is dicarboxylate anion of 5-formyl-2-hydroxyhepta-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 5-formyl-2-hydroxyhepta-2,4-dienedioic acid.


The molecule <smiles>O1C23C4C5(C(C2C(CC=C3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5)=C</smiles> <smiles>O1C23C4C5(C(C2C(CC=C3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5)=C</smiles> is Gibberellin GA126. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>COC(=O)C1=CC=C(O1)CSC2=NNC(=S)S2</smiles> <smiles>COC(=O)C1=CC=C(O1)CSC2=NNC(=S)S2</smiles> is 5-[[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thio]methyl]-2-furancarboxylic acid methyl ester. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C(=C\[C@H](C/C=C\CC)O)\C=C\C=C\[C@@H](C/C=C\CCCCCC(=O)[O-])O</smiles> <smiles>C(=C\[C@H](C/C=C\CC)O)\C=C\C=C\[C@@H](C/C=C\CCCCCC(=O)[O-])O</smiles> is A docosanoid anion that is the conjugate base of (10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as docosanoid anion .


The molecule <smiles>CC(=O)CSCCS(=O)(=O)[O-]</smiles> is conjugate base of 2-oxopropyl-coenzyme M arising from deprotonation of the sulfonate function. It is a conjugate base of a 2-oxopropyl-CoM.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4O)O</smiles> is the S-(6-hydroxycyclohex-1-ene-1-carbonyl) derivative of coenzyme A. It derives from a coenzyme A. It is a conjugate acid of a 6-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-).


The molecule <smiles>CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isodecanol. It has a role as a human xenobiotic metabolite, a bacterial xenobiotic metabolite and a rat metabolite.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-CoA(4-).


The molecule <smiles>OC(=O)Cc1c(O)cccc1O</smiles> <smiles>OC(=O)Cc1c(O)cccc1O</smiles> is A dihydroxyphenylacetic acid having the two hydroxy substituents located at the 2- and 6-positions. Its functional parent is acetic acid . It is a conjugate acid of (2,6-dihydroxyphenyl)acetate . It is also related to or classified as dihydroxyphenylacetic acid .


The molecule <smiles>CCCCCCCCCCCC(=O)[O-]</smiles> is a medium-chain fatty acid anion that is the conjugate base of dodecanoic acid (lauric acid); major species at pH 7.3. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a straight-chain saturated fatty acid anion, a medium-chain fatty acid anion, a fatty acid anion 12:0 and an omega-methyl fatty acid anion. It is a conjugate base of a dodecanoic acid.


The molecule <smiles>CC1=CC(=C(C(=C1)[O-])C(=O)C2=C(C=C(C=C2OC)O)C(=O)O)O</smiles> is carboxylate anion of demethylsulochrin. It is a conjugate base of a demethylsulochrin. It is a conjugate acid of a demethylsulochrin(2-).


The molecule <smiles>C1CC2=C(C=C(C=C2OC1C3=CC(=C(C(=C3)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O</smiles> is a diester obtained by the formal condensation of gallic acid with the hydroxy groups at positions 7 and 4' of 3',4',5',5,7-pentahydroxyflavan. Isolated from the leaves of Pithecellobium clypearia, it exhibits antiviral activity. It has a role as a metabolite and an antiviral agent. It is a diester, a gallate ester and a trihydroxyflavan. It derives from a flavan.


The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)[O-])O)O</smiles> is a guanosine 5'-phosphate that is the N(7)-methyl derivative of guanosine 5'-monophosphate. It is an ammonium betaine and a guanosine 5'-phosphate. It derives from a guanosine 5'-monophosphate. It is a conjugate base of a 7-methylguanosine 5'-phosphate(1+). It is a conjugate acid of a 7-methylguanosine 5'-phosphate(1-).


The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCCCCCCC=2C(=O)OC(C2C)=O)C</smiles> <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCCCCCCC=2C(=O)OC(C2C)=O)C</smiles> is Skeletocutin N. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O)OC(CO)C(C2=CC(=C(C=C2)OS(=O)(=O)O)OC)O</smiles> is a guaiacyl lignin that is ferulic acid in which the phenolic hydrogen is replaced by a sulfoguaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a monomethoxybenzene, a primary alcohol, a secondary alcohol, an aryl sulfate and a methoxycinnamic acid. It derives from a guaiacylglycerol and a ferulic acid.


The molecule <smiles>OC(=O)CC(=O)\C=C(\Cl)C(O)=O</smiles> <smiles>OC(=O)CC(=O)\C=C(\Cl)C(O)=O</smiles> is an organochlorine compound that is maleylacetic acid substituted by a chloro group at position 2. It has the role of bacterial metabolite . Its functional parent is maleylacetic acid . It is a conjugate acid of 2-chloromaleylacetate .  It is also related to or classified as organochlorine compound  . It is also related to or classified as oxo dicarboxylic acid .


The molecule <smiles>C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=CC=C3)C4=CC=CC=C4.Cl.Cl</smiles> is a hydrochloride salt that is obtained by reaction of 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine with two equivalents of hydrogen chloride. Potent and selective inhibitor of dopamine uptake (KD = 5.5 nM in rat striatal membranes). It has a role as a dopamine uptake inhibitor. It contains a 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazinediium(2+).


The molecule <smiles>CC(O)CC(O)=O</smiles> <smiles>CC(O)CC(O)=O</smiles> is A straight-chain 3-hydroxy monocarboxylic acid comprising a butyric acid core with a single hydroxy substituent in the 3- position; a ketone body whose levels are raised during ketosis, used as an energy source by the brain during fasting in humans. Also used to synthesise biodegradable plastics. It has the role of human metabolite . Its functional parent is butyric acid . It is a conjugate acid of 3-hydroxybutyrate . It is also related to or classified as hydroxybutyric acid , 3-hydroxy monocarboxylic acid , (omega-1)-hydroxy fatty acid .


The molecule <smiles>C1=CC=C(C(=C1)C2=CSC3=C2C(=O)NC(=N3)CC4=CC=CC=N4)Cl</smiles> <smiles>C1=CC=C(C(=C1)C2=CSC3=C2C(=O)NC(=N3)CC4=CC=CC=N4)Cl</smiles> is 5-(2-chlorophenyl)-2-(2-pyridinylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H]([NH3+])C([O-])=O)=C\C/C=C\CCC([O-])=O</smiles> <smiles>C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H]([NH3+])C([O-])=O)=C\C/C=C\CCC([O-])=O</smiles> is A docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of 16(S)-cystein-S-yl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid; major species at pH 7.3. It is also related to or classified as docosanoid anion , dicarboxylic acid monoanion .


The molecule <smiles>CC1=C(C2=C(C=C1)[C@@](C3=CC(=C(C(=C3C2=O)C)C(=O)O)O)(C)OO[C@@]4(C5=C(C(=C(C=C5)C)O)C(=O)C6=C(C(=C(C=C64)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C(=O)O)C)C)O</smiles> is an organic peroxide, which is the 3-alpha-D-galactopyranosyl substituted derivative of the dimer obtained by oxidation at the 10-hydroxy position of (10S)-3,8,10-trihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid. It is isolated from the fermentation broth of Streptomyces. It has a role as a metabolite and an antimicrobial agent. It is an organic peroxide, a member of anthracenes, an alpha-D-galactoside, a dicarboxylic acid, a member of phenols and a monosaccharide derivative.


The molecule <smiles>CC(COCCO)OCCO</smiles> is a triblock copolymer composed of a central hydrophobic chain of poly(propylene oxide) (70 units) flanked by two hydrophilic chains of poly(ethylene oxide) (20 units each). A polymer with the formula HO[CH2CH2O]2O[CH2CH(CH3)O]70[CH2CH2O]2OH. It has a role as a nonionic surfactant.


The molecule <smiles>O1C(CCC2=C1C(OC)=C(OC)C=C2)C=3C=C(OC)C(OC)=C(O)C3</smiles> <smiles>O1C(CCC2=C1C(OC)=C(OC)C=C2)C=3C=C(OC)C(OC)=C(O)C3</smiles> is 5'-Hydroxy-3',4',7,8-tetramethoxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O(CCCC)S([O-])(=O)=O</smiles> <smiles>O(CCCC)S([O-])(=O)=O</smiles> is butyl sulfate(1-). It is also related to or classified as primary linear alkyl sulfate ester(1-)  .


The molecule <smiles>C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O</smiles> is a triterpenoid saponin that is cycloastragenol with a 2-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl moiety attached at position 3 via a glycosidic linkage. It is a triterpenoid saponin and a disaccharide derivative. It derives from a cycloastragenol.


The molecule <smiles>[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)[NH+]1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H]</smiles> <smiles>[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)[NH+]1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H]</smiles> is conjugate acid of ajmaline. It is a conjugate acid of ajmaline . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>N(C(N)=O)/C=C(\C([O-])=O)/C</smiles> <smiles>N(C(N)=O)/C=C(\C([O-])=O)/C</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (Z)-2-methylureidoacrylic acid. The major species at pH 7.3. Its functional parent is acrylate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>OC(=O)C(=O)Cc1c[nH]cn1</smiles> <smiles>OC(=O)C(=O)Cc1c[nH]cn1</smiles> is A pyruvic acid having a 1H-imidazol-4-yl substituent at the 3-position. Its functional parent is pyruvic acid .  It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as imidazoles .


The molecule <smiles>O1[C@@H](OC=2C(C(=O)CCC3=CC=C(O)C=C3)=C(O)C=C(O)C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> <smiles>O1[C@@H](OC=2C(C(=O)CCC3=CC=C(O)C=C3)=C(O)C=C(O)C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> is phloretin glucuronide. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)N</smiles> is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, phenylalanyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa ducalis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)C</smiles> is a monohydroxybenzoic acid. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a 4-hydroxy-3-all-trans-hexaprenylbenzoate.


The molecule <smiles>CC(=O)C1=CC=C(C=C1)OS(=O)(=O)O</smiles> is an aryl sulfate that is 4-acetylphenol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a member of acetophenones. It derives from a 4'-hydroxyacetophenone. It is a conjugate acid of a 4-acetylphenyl sulfate.


The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(NCCS([O-])(=O)=O)=O</smiles> <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(NCCS([O-])(=O)=O)=O</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-arachidonoyltaurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-)  .


The molecule <smiles>C1=CC(=CC(=C1)N=NC2=C(C=C(C=C2)N)N)N=NC3=C(C=C(C=C3)N)N.Cl.Cl</smiles> is a hydrochloride that is the dihydrochloride of 4,4'-[1,3-phenylenebis(diazene-2,1-diyl)]di(benzene-1,3-diamine). Bismarck brown Y is a metachromatic dye which stains acid mucins yellow. It is also a constituent of Papanicolaou's EA solutions, used for cervical, and other smears. It has a role as a histological dye, a fluorochrome and an allergen. It contains a basic brown 1.


The molecule <smiles>OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> is dianion of alpha-D-ribose 1-phosphate arising from deprotonation of both phosphate OH groups; 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 organophosphate oxoanion .


The molecule <smiles>C12=C(NC(=C1)C)C=CC=C2OCC(OC(C3=CC=CC=C3)=O)CNC(C)(C)C</smiles> <smiles>C12=C(NC(=C1)C)C=CC=C2OCC(OC(C3=CC=CC=C3)=O)CNC(C)(C)C</smiles> is A methylindole that is 2-methyl-1H-indol-4-ol in which the hydrogen of the hydroxy group is replaced by a 2-(benzoyloxy)-3-(tert-butylamino)propyl group.   It is also related to or classified as methylindole  . It is also related to or classified as aromatic ether , benzoate ester , secondary amino compound .


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


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is beta-zeacarotene. It is also related to or classified as carotenoid beta-end derivative  . It is also related to or classified as cyclic carotene .


The molecule <smiles>C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-])=C\C/C=C\CCC([O-])=O</smiles> <smiles>C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-])=C\C/C=C\CCC([O-])=O</smiles> is A docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid; major species at pH 7.3. It is also related to or classified as docosanoid anion , dicarboxylic acid monoanion , peptide anion .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a trisaccharide consisting of alpha-D-galactopyranose, beta-D-galactopyranose and L-fucopyranose residues joined in sequence by (1->4) glycosidic bonds. It derives from an alpha-D-Galp-(1->4)-beta-D-Galp and a L-fucopyranose.


The molecule <smiles>CC(C)[C@@]1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)[O-])C</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazamox. It is a conjugate base of a (R)-imazamox. It is an enantiomer of a (S)-imazamox(1-).


The molecule <smiles>CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O</smiles> <smiles>CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O</smiles> is puromycin derivative that lacks the methoxyphenylalanyl group on the amine of the sugar ring. It is also related to or classified as adenosines , 3'-deoxyribonucleoside .


The molecule <smiles>O=C(C1=CC(NC2CCC2)=NC=C1)NC[C@H](O)CN3CC4=C(C=CC=C4)CC3</smiles> <smiles>O=C(C1=CC(NC2CCC2)=NC=C1)NC[C@H](O)CN3CC4=C(C=CC=C4)CC3</smiles> is gSK591 (EPZ015866) is a potent and selective inhibitor of protein methyltransferase 5 (PRMT5). It is also related to or classified as organic molecular entity .


The molecule <smiles>C1C2CC3CC1CC(C2)(C3)N.C1C2CC3CC1CC(C2)(C3)N.OS(=O)(=O)O</smiles> is an alkylammonium sulfate salt obtained by combining amantadine and sulfuric acid in a 2:1 ratio. Used as an antiviral and antiparkinson drug. It has a role as an antiparkinson drug, an antiviral drug, a dopaminergic agent, a NMDA receptor antagonist and a non-narcotic analgesic. It contains an adamantan-1-aminium.


The molecule <smiles>C(CCCCCCCCCCCCCCCCCCCCCCCC)(N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)COP(OCC[N+](C)(C)C)(=O)[O-])=O</smiles> <smiles>C(CCCCCCCCCCCCCCCCCCCCCCCC)(N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)COP(OCC[N+](C)(C)C)(=O)[O-])=O</smiles> is A sphingomyelin d18:1 obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of sphingosine. Its functional parent is pentacosanoic acid . It is also related to or classified as sphingomyelin 43:1  . It is also related to or classified as sphingomyelin d18:1  .


The molecule <smiles>CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC=C2O)O)C(=O)O</smiles> is a member of the class of benzophenones in which one phenyl group is substituted at positions 2 and 6 by hydroxy groups while the other is substituted at positions 2, 4, and 6 by hydroxy, methyl, and carboxy groups, respectively. First obtained from the fungal strain Monodictys putredinis, isolated from the inner tissue of a marine green alga, it was subsequently obtained from the fungus Aspergillus nidulans. It has a role as a metabolite. It is a member of benzophenones, a member of resorcinols, a monocarboxylic acid and a member of benzoic acids.


The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP([O-])(=O)[O-])(=O)[O-])CC1</smiles> <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP([O-])(=O)[O-])(=O)[O-])CC1</smiles> is A 2',3'-dideoxyribonucleoside diphosphate oxoanion obtained from 2',3'-dideoxythymidine diphosphate by deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C12=C(NC(=C1)C)C=CC=C2OC[C@@H](OC(C3=CC=CC=C3)=O)CNC(C)(C)C</smiles> <smiles>C12=C(NC(=C1)C)C=CC=C2OC[C@@H](OC(C3=CC=CC=C3)=O)CNC(C)(C)C</smiles> is A 1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate that has S-configuration. It is also related to or classified as 1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate  .


The molecule <smiles>O1[C@H](C(O)=O)[C@H]([C@H](O)[C@H]([C@@H]1OC=2C=C(C3=C(OC(CC3=O)C=4C=CC(=CC4)O)C2)O)O)O</smiles> <smiles>O1[C@H](C(O)=O)[C@H]([C@H](O)[C@H]([C@@H]1OC=2C=C(C3=C(OC(CC3=O)C=4C=CC(=CC4)O)C2)O)O)O</smiles> is A dihydroxyflavanone that is naringenin in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucuronosyl residue. Its functional parent is naringenin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as beta-D-glucosiduronic acid , polyphenol , dihydroxyflavanone .


The molecule <smiles>O=C1N2C(N=C3[C@]1(OC)C=CC=CO3)=C(NC([C@@H]2CC4=CC=CC=C4)=O)[C@H](CC)C</smiles> <smiles>O=C1N2C(N=C3[C@]1(OC)C=CC=CO3)=C(NC([C@@H]2CC4=CC=CC=C4)=O)[C@H](CC)C</smiles> is Oxepinamide F. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])=C\C/C=C\CCC([O-])=O</smiles> <smiles>C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])=C\C/C=C\CCC([O-])=O</smiles> is A docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of 16(S)-glutathionyl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid; major species at pH 7.3. It is also related to or classified as docosanoid anion , tricarboxylic acid dianion , peptide anion .


The molecule <smiles>CC1=CC=CC=C1O[C@H](CCNC)C2=CC=CC=C2.Cl</smiles> is the hydrochloride salt of atomoxetine. It has a role as an antidepressant and an adrenergic uptake inhibitor. It contains an atomoxetine.


The molecule <smiles>CC(Cc1cc(C)cc(=O)n1O)CC(C)(C)C</smiles> <smiles>CC(Cc1cc(C)cc(=O)n1O)CC(C)(C)C</smiles> is A cyclic hydroxamic acid that consists of 1-hydroxypyridin-2-one bearing methyl and 2,4,4-trimethylpentyl substtituents at positions 4 and 6 respectively. It has the role of antiseborrheic . It is also related to or classified as hydroxypyridone antifungal drug , cyclic hydroxamic acid , pyridone .


The molecule <smiles>O1C(CCC2=C1C(O)=C(OC)C=C2)C3=CC(OC)=C(OC)C(OC)=C3</smiles> <smiles>O1C(CCC2=C1C(O)=C(OC)C=C2)C3=CC(OC)=C(OC)C(OC)=C3</smiles> is 8-Hydroxy-3',4',5',7-tetramethoxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(CC1=CC=C(C=C1)C(C)C(=O)O)C(=O)O</smiles> is a dicarboxylic acid that is ibuprofen in which one of the methyl groups in the isobutyl portion has been converted to the corresponding carboxylic acid. It has a role as a drug metabolite. It derives from an ibuprofen. It is a conjugate acid of a carboxyibuprofen anion and a carboxyibuprofen(2-).


The molecule <smiles>O(CCCCCC)S([O-])(=O)=O</smiles> <smiles>O(CCCCCC)S([O-])(=O)=O</smiles> is hexyl sulfate(1-). It is also related to or classified as primary linear alkyl sulfate ester(1-)  .


The molecule <smiles>COC1=CC2=CC(=C(N=C2C=C1)Cl)C3CC(=NN3C(=O)CCCC(=O)O)C4=CC=CO4</smiles> <smiles>COC1=CC2=CC(=C(N=C2C=C1)Cl)C3CC(=NN3C(=O)CCCC(=O)O)C4=CC=CO4</smiles> is 5-[3-(2-chloro-6-methoxy-3-quinolinyl)-5-(2-furanyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines .


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])Cl</smiles> is zwitterionic form of 3-chloro-L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It is a tautomer of a 3-chloro-L-alanine.


The molecule <smiles>C12=C(NC(=C1)C)C=CC=C2OC[C@H](OC(C3=CC=CC=C3)=O)CNC(C)(C)C</smiles> <smiles>C12=C(NC(=C1)C)C=CC=C2OC[C@H](OC(C3=CC=CC=C3)=O)CNC(C)(C)C</smiles> is A 1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate that has R-configuration. It is also related to or classified as 1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate  .


The molecule <smiles>O1C23C4C5(C(C2C(C1=O)(C=CC3O)C)C(O)=O)CC(O)(CC4)C(C5)=C</smiles> <smiles>O1C23C4C5(C(C2C(C1=O)(C=CC3O)C)C(O)=O)CC(O)(CC4)C(C5)=C</smiles> is Gibberellin A92. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


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


The molecule <smiles>C(C([O-])=O)CCCC/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\C(C)O)O</smiles> <smiles>C(C([O-])=O)CCCC/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\C(C)O)O</smiles> is A docosanoid anion that is the conjugate base of 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy 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 docosanoid anion .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CO)O)O)O)O)O</smiles> is dianion of CDP-ribitol arising from deprotonation of both free diphosphate OH groups. It is a conjugate base of a CDP-ribitol.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA.


The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C[C@@H](CO)[C@@H](CC3=CC4=C(C=C3)OCO4)CO</smiles> is a glycol that is butane-1,4-diol substituted at the 2- and 3-positions by (1,3-benzodioxol-5-yl)methyl groups (the R,R-configuration). It is a lignan, a member of butanediols, a glycol and a member of benzodioxoles.


The molecule <smiles>C(CCC/C=C\\CC1C(O1)CCCCCO)CCCC(=O)[O-]</smiles> is an octadecanoid anion that is the conjugate base of 18-hydroxy-12,13-epoxy-(9Z)-octadecenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3 It is an omega-hydroxy fatty acid anion and an octadecanoid anion. It derives from a vernolate. It is a conjugate base of a 12,13-epoxy-18-hydroxy-(9Z)-octadecenoic acid.


The molecule <smiles>Nc1ccn([C@@H]2O[C@@H]3COP([O-])(=O)O[C@H]3[C@H]2O)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@@H]3COP([O-])(=O)O[C@H]3[C@H]2O)c(=O)n1</smiles> is the conjugate base of 3',5'-cyclic CMP; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[C@H]1(CCC=C2[C@]1(C[C@@H](CC2)C(O)(C)C)C)C</smiles> <smiles>[C@H]1(CCC=C2[C@]1(C[C@@H](CC2)C(O)(C)C)C)C</smiles> is A member of the class of octahydronaphthalenes that is 1,2,3,4,6,7,8,8a-octahydronaphthalene which is substituted by methyl groups at the 8 and 8a positions, and by a 2-hydroxypropan-2-yl group at position 2 (the 2R,8R,8aS stereoisomer). 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 octahydronaphthalenes , eremophilane sesquiterpenoid , germacrane sesquiterpenoid .


The molecule <smiles>CC1=C(SC2=C1C(=S)NC=N2)C3=CC=CC=C3</smiles> <smiles>CC1=C(SC2=C1C(=S)NC=N2)C3=CC=CC=C3</smiles> is 5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidine-4-thione. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C=1C(=CC=C(C1)NO)CNS(C2=CC=CC3=C2C=CC=C3N(C)C)(=O)=O</smiles> <smiles>C=1C(=CC=C(C1)NO)CNS(C2=CC=CC3=C2C=CC=C3N(C)C)(=O)=O</smiles> is A sulfonamide formed by dansylation of 4-hydroxyaminobenzylamine; used as a fluorescence-labelled model hapten.  It is also related to or classified as sulfonamide  . It is also related to or classified as hydroxylamines , tertiary amino compound .


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


The molecule <smiles>CC1=C(OC2=C(C1=O)C=CC=C2C(=O)O)C3=CC=CC=C3</smiles> is a member of the class of flavones that is flavone substituted at position 3 by a methyl group and at position 8 by a carboxylic acid group. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a member of flavones and an oxo monocarboxylic acid.


The molecule <smiles>O(C(C[C@H](OC(C[C@H](OC(C[C@H](O)C)=O)C)=O)C)=O)[C@@H](CC(O[C@@H](CC(O)=O)C)=O)C</smiles> <smiles>O(C(C[C@H](OC(C[C@H](OC(C[C@H](O)C)=O)C)=O)C)=O)[C@@H](CC(O[C@@H](CC(O)=O)C)=O)C</smiles> is A (3R)-3-hydroxybutanoic acid oligomer resulting from the formal repeated intermolecular condensation of the hydroxy and carboxy groups of (3R)-3-hydroxybutanoic acid to give a chain in which five units of the monomer are linked together by four ester bonds. Its functional parent is (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid . It is a conjugate acid of (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate . It is also related to or classified as (3R)-3-hydroxybutanoic acid oligomer .


The molecule <smiles>C(CCCO)CCC(=O)O</smiles> is an omega-hydroxy fatty acid comprising heptanoic acid which is substituted by a hydroxy group at position 7. It is an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a heptanoic acid.


The molecule <smiles>C=1C(=CC=C(C1)N)CNS(C2=CC=CC3=C2C=CC=C3N(C)C)(=O)=O</smiles> <smiles>C=1C(=CC=C(C1)N)CNS(C2=CC=CC3=C2C=CC=C3N(C)C)(=O)=O</smiles> is A sulfonamide formed by dansylation of 4-aminobenzylamine; used as a fluorescence-labelled model hapten. It is also related to or classified as sulfonamide  . It is also related to or classified as tertiary amino compound .


The molecule <smiles>OC(=O)CCCCCCCCCCCBr</smiles> <smiles>OC(=O)CCCCCCCCCCCBr</smiles> is A bromo fatty acid consisting of lauric acid having a single bromo-substituent at the 12-position. Its functional parent is dodecanoic acid . It is also related to or classified as bromo fatty acid .


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


The molecule <smiles>N#CC1=NC=NC(N2CCC(C(N3N=CC[C@H]3C4=CC(F)=CC(F)=C4)=O)CC2)=C1</smiles> <smiles>N#CC1=NC=NC(N2CCC(C(N3N=CC[C@H]3C4=CC(F)=CC(F)=C4)=O)CC2)=C1</smiles> is gSK547 (GSK'547) is a highly selective and potent inhibitor of receptor-interacting serine/threonine protein kinase 1 (RIPK1), inhibits macrophage-mediated adaptive immune tolerance in pancreatic cancer. It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C1N2[C@H](C(=O)N3[C@@]1(O)[C@@H](OCC=C(C)C)[C@@]4(NC=5C=C(OC)C=CC5C4=O)[C@@H]3CC(O)(C)C)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)N3[C@@]1(O)[C@@H](OCC=C(C)C)[C@@]4(NC=5C=C(OC)C=CC5C4=O)[C@@H]3CC(O)(C)C)CCC2</smiles> is Spirotryprostatin M. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@@H]([C@H]([C@@H](O[C@H]6O[C@@H]7[C@@H]([C@H]([C@@H](O[C@H]7O[C@H]8[C@H]([C@@H](O[C@H]([C@@H]8O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)OCCN)NC(=O)C)O)C)O)O)C)O)OC(=O)C)NC(=O)C)O)C)O)O)O)O)O</smiles> is the 2-aminoethyl glycoside of an amino decasaccharide made of two alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc repeating units of the Shigella flexneri serotype 2a specific polysaccharide linked (1->2) and with the rhamnose residue four residues from the reducing end acetylated on O-3.


The molecule <smiles>OC[C@@H](C([O-])=O)NC(=O)C1=C(C(=CC(=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> <smiles>OC[C@@H](C([O-])=O)NC(=O)C1=C(C(=CC(=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serinate. Its functional parent is L-serine zwitterion . It is also related to or classified as organic anion .


The molecule <smiles>C[C@@]12CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)[C@@H]1CC(CC2)(C)C)C</smiles> is the pentacyclic triterpenoid that is the 11alpha-hydroxy derivative of beta-amyrin. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a beta-amyrin.


The molecule <smiles>[C@@H]1(C[C@H]2CC[C@@H](C1)[N+]2(C)CC3=CC=C(C=C3)OCCCC)OC([C@@H](C=4C=CC=CC4)CO)=O.[Br-]</smiles> <smiles>[C@@H]1(C[C@H]2CC[C@@H](C1)[N+]2(C)CC3=CC=C(C=C3)OCCCC)OC([C@@H](C=4C=CC=CC4)CO)=O.[Br-]</smiles> is an organic bromide salt of butropium. It is a drug which suppresses spasm of smooth muscles of internal organs, inhibits gastric acid secretion and relieves abdominal pain. It is used in the treatment of spasmodic pains associated with gastritis, gastric ulcers and cholelithiasis. It has the role of muscarinic antagonist . It has the role of antispasmodic drug . It is also related to or classified as quaternary ammonium salt , organic bromide salt .


The molecule <smiles>O(C(C[C@H](OC(C[C@H](O)C)=O)C)=O)[C@@H](CC(O[C@@H](CC(O)=O)C)=O)C</smiles> <smiles>O(C(C[C@H](OC(C[C@H](O)C)=O)C)=O)[C@@H](CC(O[C@@H](CC(O)=O)C)=O)C</smiles> is A (3R)-3-hydroxybutanoic acid oligomer resulting from the formal intermolecular condensation of the hydroxy and carboxy groups of (3R)-3-hydroxybutanoic acid to give a chain in which four units of the monomer are linked together by three ester bonds. It has the role of fungal metabolite . Its functional parent is (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid . It is a conjugate acid of (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate . It is also related to or classified as (3R)-3-hydroxybutanoic acid oligomer .


The molecule <smiles>C[NH2+][C@@H](CC1=C(N=CN1C)S)C(=O)[O-]</smiles> is an L-alpha-amino acid zwitterion formed from ovothiol B by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It derives from a L-histidine zwitterion. It is a tautomer of an ovothiol B.


The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCCCCC=2C(=O)OC(C2C)=O)C</smiles> <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCCCCC=2C(=O)OC(C2C)=O)C</smiles> is Skeletocutin M. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](C)C(=O)NC1=CC2=CC=CC=C2C=C1)N</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-alanyl-L-alanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.


The molecule <smiles>C(=C\C(=C/C=O)\O)\C(=O)O</smiles> <smiles>C(=C\C(=C/C=O)\O)\C(=O)O</smiles> is (2Z,4E)-4-hydroxymuconic semialdehyde. It is a conjugate acid of (2Z,4E)-4-hydroxymuconic semialdehyde(1-) . It is also related to or classified as 3-oxo aldehyde  . It is also related to or classified as muconic semialdehyde , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C[C@@H]([C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is conjugate base of threo-3-methyl-L-aspartic acid. It is a conjugate base of a threo-3-methyl-L-aspartic acid. It is a conjugate acid of a threo-3-methyl-L-aspartate(2-).


The molecule <smiles>OC[C@@H](C([O-])=O)NC(=O)C1=C2C(=CC(=C1)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[Fe+]O2</smiles> <smiles>OC[C@@H](C([O-])=O)NC(=O)C1=C2C(=CC(=C1)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[Fe+]O2</smiles> is Fe(III)-[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serinate]. It is also related to or classified as organic anion , iron coordination entity .


The molecule <smiles>C(=C/[C@H](C/C=C\C/C=C\CC)O)/C=C/C=C/[C@@H](CCCCCC([O-])=O)O</smiles> <smiles>C(=C/[C@H](C/C=C\C/C=C\CC)O)/C=C/C=C/[C@@H](CCCCCC([O-])=O)O</smiles> is A docosanoid anion that is the conjugate base of (7R,14S)-dihydroxy-(8E,10E,12Z,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy 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 docosanoid anion .


The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1</smiles> is the (-)-enantiomer of catechin. It has the role of metabolite . It is also related to or classified as catechin  .


The molecule <smiles>CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O</smiles> is a member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the indole ring is substituted at positions 1, 2 and 5 by p-chlorobenzoyl, methyl, and methoxy groups, respectively. A non-steroidal anti-inflammatory drug, it is used in the treatment of musculoskeletal and joint disorders including osteoarthritis, rheumatoid arthritis, gout, bursitis and tendinitis. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an analgesic, a gout suppressant, a drug metabolite, a xenobiotic metabolite, a xenobiotic, an environmental contaminant and a non-steroidal anti-inflammatory drug. It is a N-acylindole, a member of monochlorobenzenes, an aromatic ether and a member of indole-3-acetic acids.


The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C5[C@]2(CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)C5(C)C)[H])[H])C</smiles> <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C5[C@]2(CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)C5(C)C)[H])[H])C</smiles> is mogroside III-C3(1->6). It has the role of plant metabolite . Its functional parent is Mogroside II-E .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as mogroside .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)N</smiles> is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, tryptophyl, lysyl, glycyl, isoleucyl, alanyl, alanyl, methionyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa velutina and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.


The molecule <smiles>Cl.CC1=CC2=C(NC=C2CCN)C=C1</smiles> <smiles>Cl.CC1=CC2=C(NC=C2CCN)C=C1</smiles> is the hydrochloride salt of 5-methyltryptamine. It has the role of serotonergic agonist . It is also related to or classified as hydrochloride .


The molecule <smiles>[H]C(CCN1CCN(CCO)CC1)=C1C2C=C(C=CC2Sc2ccccc12)C(F)(F)F</smiles> <smiles>[H]C(CCN1CCN(CCO)CC1)=C1C2C=C(C=CC2Sc2ccccc12)C(F)(F)F</smiles> is A thioxanthene derivative having a trifluoromethyl substituent at the 2-position and a 3-(4-(2-hydroxyethyl)piperazin-1-yl)propylidene group at the 10-position with undefined double bond stereochemistry. It has the role of antidepressant . It has the role of anxiolytic drug . It has the role of alpha-adrenergic antagonist . It has the role of dopaminergic antagonist . It has the role of first generation antipsychotic . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It is also related to or classified as primary alcohol  . It is also related to or classified as fluorine molecular entity , N-alkylpiperazine , thioxanthenes .


The molecule <smiles>C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)[O-])(C)CC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])C(=C3CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-].[Co]</smiles> is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of cobalt-sirohydrochlorin; major species at pH 7.3. It is a conjugate base of a cobalt-sirohydrochlorin.


The molecule <smiles>O1C23C4C5(C(C2C(C(O)CC3)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C</smiles> <smiles>O1C23C4C5(C(C2C(C(O)CC3)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C</smiles> is Gibberellin A58. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>C1([C@H](CO)NC(=O)C2=C3C(=CC=C2)O[Fe-3]456(OC=7C(=C(C=CC7)C(=O)N[C@H](C(OC[C@@H](C([O-])=O)NC(=O)C8=C(C(=CC(=C8)[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O4)O5)=O)CO1)O6)O3)=O</smiles> <smiles>C1([C@H](CO)NC(=O)C2=C3C(=CC=C2)O[Fe-3]456(OC=7C(=C(C=CC7)C(=O)N[C@H](C(OC[C@@H](C([O-])=O)NC(=O)C8=C(C(=CC(=C8)[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O4)O5)=O)CO1)O6)O3)=O</smiles> is Fe(III)-{di[N-(2,3-dihydroxybenzoyl)-L-seryl]-N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serinate}(4-). Its functional parent is [N-(2,3-dihydroxybenzoyl)-L-seryl]2-N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine . It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCCCC/C=C(/C(=O)O)\CC(=O)O)C</smiles> <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCCCC/C=C(/C(=O)O)\CC(=O)O)C</smiles> is Skeletocutin O. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O(C(C[C@H](O)C)=O)[C@@H](CC(O[C@@H](CC(O)=O)C)=O)C</smiles> <smiles>O(C(C[C@H](O)C)=O)[C@@H](CC(O[C@@H](CC(O)=O)C)=O)C</smiles> is A diester resulting from the formal sequential esterification of the hydroxy group of one molecule of (3R)-3-hydroxybutyric acid with the carboxy group of a second, followed by the esterification of the hydroxy group of the product with the carboxy group of a third molecule of (3R)-3-hydroxybutyric acid. Isolated from the Japanese inedible mushroom Hypoxylon truncatum and also the sponge-derived actinomycete Micromonospora sp. RV43. It has the role of fungal metabolite . It is a conjugate acid of (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoate .  It is also related to or classified as diester  . It is also related to or classified as (3R)-3-hydroxybutanoic acid oligomer .


The molecule <smiles>C(CCN)CCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O</smiles> is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl unit linked (1->6).


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)CO)O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5OC[C@@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)NC(=O)C)O)CO)CO)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino oligosaccharide that is a tridecasaccharide derivative in which two pentasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>Nc1ncnc(N)c1NC=O</smiles> <smiles>Nc1ncnc(N)c1NC=O</smiles> is A member of the class of aminopyrimidines that is 4,6-diaminopyrimidine bearing an additional formamido substituent at position 5. A DNA lesion formed when DNA exposed to ionising radiation. It is also related to or classified as aminopyrimidine , formamidopyrimidine .


The molecule <smiles>C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(NCCS([O-])(=O)=O)=O)OO</smiles> <smiles>C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(NCCS([O-])(=O)=O)=O)OO</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-)  .


The molecule <smiles>CCOC(=O)C1=C(C2=C(S1)N=C(N=C2SCC(=O)NC(C)CCC3=CC=CC=C3)C)C</smiles> <smiles>CCOC(=O)C1=C(C2=C(S1)N=C(N=C2SCC(=O)NC(C)CCC3=CC=CC=C3)C)C</smiles> is 2,5-dimethyl-4-[[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]thio]-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C(CCCCCC(=O)O)CCCCCBr</smiles> is a bromo fatty acid consisting of lauric acid having a single bromo-substituent at the 12-position. It derives from a dodecanoic acid.


The molecule <smiles>[NH3+][C@H](Cc1ccc(O)cc1)C(O)=O</smiles> <smiles>[NH3+][C@H](Cc1ccc(O)cc1)C(O)=O</smiles> is an optically active form of tyrosinium having D-configuration. It has the role of Escherichia coli metabolite . It is a conjugate acid of D-tyrosine . It is also related to or classified as tyrosinium  .


The molecule <smiles>C1([C@H](CO)NC(=O)C2=C3C(=CC=C2)O[Fe-3]456(O3)OC7=C(C=C(C=C7O4)[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)N[C@H](C(OC[C@@H](C([O-])=O)NC(=O)C9=C(C(=CC(=C9)[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O)O5)O6)=O)CO1)=O</smiles> <smiles>C1([C@H](CO)NC(=O)C2=C3C(=CC=C2)O[Fe-3]456(O3)OC7=C(C=C(C=C7O4)[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)N[C@H](C(OC[C@@H](C([O-])=O)NC(=O)C9=C(C(=CC(=C9)[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O)O5)O6)=O)CO1)=O</smiles> is the name is a guess. Major species at pH 7.3. Its functional parent is N-(2,3-dihydroxybenzoyl)-L-seryl-[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]2 . It is also related to or classified as organic molecular entity .


The molecule <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCC</smiles> <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCC</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-stearoyltaurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-)  .


The molecule <smiles>OC(=O)CCCCCNC(=O)CC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1</smiles> <smiles>OC(=O)CCCCCNC(=O)CC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1</smiles> is A  monocarboxylic acid amide, being a derivative of (3,5-dioxopyrazolidin-4-yl)acetamide substituted at nitrogen by a 5-carboxypentyl chain. It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as pyrazolidines .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4-(dimethylamino)-N-[(3S,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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C=NO)CC</smiles> <smiles>C(C=NO)CC</smiles> is an aliphatic aldoxime resulting from the formal condensation of the carbonyl group of n-butanal with hydroxylamine. It is also related to or classified as aliphatic aldoxime  .


The molecule <smiles>C(\C=C\C=C\C([C@@H](O)C/C=C\C/C=C\CC)O)=C\CCCCCC([O-])=O</smiles> <smiles>C(\C=C\C=C\C([C@@H](O)C/C=C\C/C=C\CC)O)=C\CCCCCC([O-])=O</smiles> is A docosanoid anion that is the conjugate base of 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy 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 docosanoid anion .


The molecule <smiles>C1=CN(C2=NC=NC(=C21)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O</smiles> is a ribonucleoside monophosphate that is tubercidin with a phosphate group replacing the hydrogen on the 5'-hydroxy group. It has a role as a metabolite. It derives from a tubercidin.


The molecule <smiles>O1CC23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(CC4)C(C5O)=C</smiles> <smiles>O1CC23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(CC4)C(C5O)=C</smiles> is Gibberellin A64. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>O(CCCCCCC)S([O-])(=O)=O</smiles> <smiles>O(CCCCCCC)S([O-])(=O)=O</smiles> is heptyl sulfate(1-). It is also related to or classified as primary linear alkyl sulfate ester(1-)  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)C(=O)O)O)O)O)O)O</smiles> is a trisaccharide consisting of a beta-D-glucose residue linked (1->3) to a beta-D-glucuronosyl residue, which is in turn linked (1->4) to a beta-D-glucose at the reducing end.


The molecule <smiles>[N+](=O)([O-])[O-].[Na+]</smiles> is the inorganic nitrate salt of sodium. It has a role as a fertilizer. It is an inorganic sodium salt and an inorganic nitrate salt.


The molecule <smiles>Cc1cn([C@H]2CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O</smiles> is A pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate having thymine as the nucleobase. It is a conjugate acid of ddTTP(4-) . It is also related to or classified as thymidine phosphate , pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate .


The molecule <smiles>C1(N[C@]2(COC([C@@]3(COC([C@]([H])(COC2=O)NC(C4=C5C(O[Fe-3]67(OC8=C(C(N3)=O)C=C(C=C8O6)[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)(O5)OC%10=C1C=CC=C%10O7)=CC=C4)=O)=O)[H])=O)[H])=O</smiles> <smiles>C1(N[C@]2(COC([C@@]3(COC([C@]([H])(COC2=O)NC(C4=C5C(O[Fe-3]67(OC8=C(C(N3)=O)C=C(C=C8O6)[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)(O5)OC%10=C1C=CC=C%10O7)=CC=C4)=O)=O)[H])=O)[H])=O</smiles> is Fe(III)-C-5-deoxy-beta-D-glucosyl-enterobactin(3-). Its functional parent is enterobactin(6-) . It is also related to or classified as organic anion , iron coordination entity .


The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O</smiles> is the D-enantiomer of allopyranose. It has a role as an antioxidant. It is a D-allose and an allopyranose. It is an enantiomer of a L-allopyranose.


The molecule <smiles>C(C([O-])=O)CCCCC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> <smiles>C(C([O-])=O)CCCCC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> is A docosanoid anion that is the conjugate base of (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.    It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as docosanoid anion , oxo fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>CC/C(=N\\N(C)C)/C1=C(NC2=C1C=C(C=C2)C(=O)C)O</smiles> is a member of the class of oxindoles that is 5-acetyl-3-methylidene-1,3-dihydro-2H-indol-2-one in which one of the hydrogens of the methylidene group is substituted by a 2,2-dimethylhydrazinyl group and the other hydrogen is substituted by an ethyl group. It is a DYRK1B kinase inhibitor. It has a role as an EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor. It is a member of oxindoles, an aromatic ketone, a methyl ketone and a member of hydrazines.


The molecule <smiles>OS(=O)c1ccccc1</smiles> <smiles>OS(=O)c1ccccc1</smiles> is benzenesulfinic acid. It is a conjugate acid of benzenesulfinate . It is also related to or classified as organosulfinic acid  .


The molecule <smiles>C[C@H](C[C@H](C)O)/C=C(\\C)/C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC1=C(NC2=CC=CC=C21)Br)C(=O)N[C@H](CC(=O)O)C3=CC=C(C=C3)O</smiles> is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a depsipeptide, a member of indoles, an organobromine compound and a member of phenols.


The molecule <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCC</smiles> <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCC</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-icosanoyltaurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-)  .


The molecule <smiles>OC(=O)\C=C/C=C\C(O)=O</smiles> <smiles>OC(=O)\C=C/C=C\C(O)=O</smiles> is the cis,cis-isomer of  muconic acid. It is produced during the degradation of chlorobenzene by bacteria like Bacillus. It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of (2Z,4Z)-5-carboxypenta-2,4-dienoate . It is also related to or classified as muconic acid  .


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


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@](O)(COP([O-])([O-])=O)C([O-])=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@](O)(COP([O-])([O-])=O)C([O-])=O</smiles> is an organophosphate oxoanion that is a trianion resulting from the deprotonation of the carboxy and phosphate OH groups of 2-carboxy-D-arabinitol 1-phosphate; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>O=C1O[C@H](CC[C@@H](O)C(=O)CCCC=CC=2C1=C(O)C=C(O)C2)C</smiles> <smiles>O=C1O[C@H](CC[C@@H](O)C(=O)CCCC=CC=2C1=C(O)C=C(O)C2)C</smiles> is 7'beta-hydroxyzearalenone. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>C1(N[C@]2(COC([C@@]3(COC([C@]([H])(COC2=O)NC(C4=C5C(O[Fe-3]67(OC8=C(C(N3)=O)C=C(C=C8O6)[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)(O5)OC%10=C1C=CC=C%10O7)=CC(=C4)[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O)O)O)=O)=O)[H])=O)[H])=O</smiles> <smiles>C1(N[C@]2(COC([C@@]3(COC([C@]([H])(COC2=O)NC(C4=C5C(O[Fe-3]67(OC8=C(C(N3)=O)C=C(C=C8O6)[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)(O5)OC%10=C1C=CC=C%10O7)=CC(=C4)[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O)O)O)=O)=O)[H])=O)[H])=O</smiles> is Fe(III)-di(C-5-deoxy-beta-D-glucosyl)-enterobactin(3-). Its functional parent is enterobactin(6-) . It is also related to or classified as organic anion , iron coordination entity .


The molecule <smiles>O1C23C4C5(C(C2C(C(O)CC3O)(C1=O)C)C(O)=O)CC(CC4)C(C5)=C</smiles> <smiles>O1C23C4C5(C(C2C(C(O)CC3O)(C1=O)C)C(O)=O)CC(CC4)C(C5)=C</smiles> is Gibberellin A54. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>CC1=CC2=C(C=C1)C(=C(N2)C(=O)OC)NC(=O)CN3CCN(CC3)C(=O)C4=CC=CO4</smiles> <smiles>CC1=CC2=C(C=C1)C(=C(N2)C(=O)OC)NC(=O)CN3CCN(CC3)C(=O)C4=CC=CO4</smiles> is 3-[[2-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-1-oxoethyl]amino]-6-methyl-1H-indole-2-carboxylic acid methyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>CC(=O)[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=C4C=CC=C5O)C(=O)OC</smiles> is an alkaloid, a methyl ester and an organic heteropentacyclic compound. It has a role as a metabolite.


The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCCCCC(C(=O)O)C(C(=O)O)CC(=O)O)C</smiles> <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCCCCC(C(=O)O)C(C(=O)O)CC(=O)O)C</smiles> is Skeletocutin Q. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O(C(C[C@H](O)C)=O)[C@@H](CC(O[C@@H](CC([O-])=O)C)=O)C</smiles> <smiles>O(C(C[C@H](O)C)=O)[C@@H](CC(O[C@@H](CC([O-])=O)C)=O)C</smiles> is A hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid. It is a trimer of (3R)-hydroxybutanoate; major microspecies at pH 7.3. Its functional parent is (R)-3-hydroxybutyrate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C1=CC(=C(C=C1CC(=O)O)O)O</smiles> is a dihydroxyphenylacetic acid having the two hydroxy substituents located at the 3- and 4-positions. It is a metabolite of dopamine. It has a role as a human metabolite. It is a dihydroxyphenylacetic acid and a member of catechols. It derives from a phenylacetic acid. It is a conjugate acid of a (3,4-dihydroxyphenyl)acetate.


The molecule <smiles>CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO</smiles> <smiles>CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO</smiles> is A diterpenoid that is hexadeca-2,6,10,14-tetraene substituted by methyl groups at positions 3, 7, 11 and 15 and a hydroxy group at position 1. It has the role of volatile oil component . It has the role of antileishmanial agent . It has the role of plant metabolite . It is also related to or classified as diterpenoid  . It is also related to or classified as polyprenol .