anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C(CN1CCCC1)OC1=C2COC\C=C\COCC3=CC=CC(=C3)C3=CC=NC(NC(C=C1)=C2)=N3 C(CN1CCCC1)OC1=C2COC\C=C\COCC3=CC=CC(=C3)C3=CC=NC(NC(C=C1)=C2)=N3 is an azamacrocycle with formula C28H32N4O3. It is a Janus kinase inhibitor and its citrate salt is approved for the treatment of intermediate or high risk, primary or secondary myelofibrosis. It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as benzenes , cyclic ether , pyrrolidines , azamacrocycle .
The molecule C([C@@H](C(CO)(C)C)O)(NCCCC(O)=O)=O C([C@@H](C(CO)(C)C)O)(NCCCC(O)=O)=O is hopantenic acid. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule 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)CO)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O[C@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)O)CO)O)CO)NC(=O)C)O)O)O is a branched amino pentasaccharide consisting of an alpha-D-Gal residue at the reducing end having an alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc moiety attached at the 3-position. It has a role as an epitope.
The molecule COc1cc(cc(C)c1C(C)=O)C([O-])=O COc1cc(cc(C)c1C(C)=O)C([O-])=O is A methoxybenzoate having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively. Its functional parent is benzoate . It is also related to or classified as methoxybenzoate .
The molecule CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)O)C(C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)O)C(C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O is A bioactive polypeptide of 39 amino acid residues isolated from the saliva of the Gila monster (Heloderma suspectum). High-affinity glucagon-like peptide 1 (GLP-1) receptor agonist (Kd = 136 pM); potently induces cAMP formation without stimulating amylase release in pancreatic acini; potentiates glucose-induced insulin secretion in isolated rat islets; protects against glutamate-induced neurotoxicity. A synthetic version is called exenatide. It has the role of hypoglycemic agent . It has the role of incretin mimetic . It has the role of glucagon-like peptide-1 receptor agonist . It is also related to or classified as polypeptide  .
The molecule CSC[C@@H]1[C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H](C(O6)O)O)O)O)O[C@@H]7[C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@@H]([C@H](O8)CO)O)O)CO)O)O)O)CO)O)O is a branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and 5-deoxy-5-(methylsulfanyl)-beta-xylofuranosyl-(1->4)-alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.
The molecule [H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O [H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O is A pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3 and 16, an oxo group at position 23 and a carboxy group at position 28 (the 3beta,16alpha stereoisomer). It has the role of metabolite . It has the role of anti-inflammatory agent . It is a conjugate acid of quillate . It is also related to or classified as aldehyde  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCC23CC4CC(C2)CC(C4)C3)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O is a glycophytoceramide having a 4-O-(2-adamantylethyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
The molecule O=C(N[C@H](C(N[C@H](C(NCCC(=O)O)=O)CCCCNC(CCCCC1SCC2C1NC(N2)=O)=O)=O)CCCCN)[C@@H](N(C3=CC=C(C=4C3=NON4)[N+]([O-])=O)C)CC(=O)O O=C(N[C@H](C(N[C@H](C(NCCC(=O)O)=O)CCCCNC(CCCCC1SCC2C1NC(N2)=O)=O)=O)CCCCN)[C@@H](N(C3=CC=C(C=4C3=NON4)[N+]([O-])=O)C)CC(=O)O is A tetrapeptide comprising in sequence an alpha-aspartyl residue, two lysyl residues and a beta-alanyl residue, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety, while the epsilon nitrogen of the lysyl(II) residue carries a biotin moiety. It is used a peptide probe, with the biotin moiety finding application in immunoassays. It has the role of peptide probe . It has the role of peptide allergen . It is also related to or classified as tetrapeptide  .
The molecule Cl.CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 Cl.CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 is A duloxetine hydrochloride in which the duloxetine moiety has S configuration. It has the role of antidepressant . It is also related to or classified as duloxetine hydrochloride  .
The molecule C(NNCS(=O)(=O)O)(=O)C=1C=CN=CC1 C(NNCS(=O)(=O)O)(=O)C=1C=CN=CC1 is methaniazide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[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)COP(=O)(O)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)COP(=O)(O)O)O)O)O)O)O is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched tetrasaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino nonasaccharide.
The molecule CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O is A fumonisin that is (2S,3S,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,14,15-triol in which the hydroxy groups at positions 14 and 15 have each been esterified by condensation with the 1-carboxy group of 3-carboxyglutaric acid (giving a 3-carboxyglutarate ester group with R configuration in each case). It has the role of carcinogenic agent . It has the role of Aspergillus metabolite . It is also related to or classified as diol  . It is also related to or classified as fumonisin  .  It is also related to or classified as diester  . It is also related to or classified as primary amino compound .
The molecule OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12 OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12 is A naphthalenesulfonic acid that is naphthalene-1-sulfonic acid substituted by a phenylamino group at position 8. It has the role of fluorescent probe . It is also related to or classified as naphthalenesulfonic acid , aminonaphthalene .
The molecule CCOC(=O)c1cnn(c1C(F)(F)F)-c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 CCOC(=O)c1cnn(c1C(F)(F)F)-c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 is the ethyl ester of 1-[4-(4-chlorobenzenesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid. It is also related to or classified as ethyl ester  .  It is also related to or classified as sulfonamide  . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrazoles , monochlorobenzenes .
The molecule [H][C@@]12N[C@@H](C[C@]1(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1ccccc1N2)C(O)=O [H][C@@]12N[C@@H](C[C@]1(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1ccccc1N2)C(O)=O is A cyclo-L-tryptophan derivative having a farnesyl group attached at the 3a-position. It is also related to or classified as monocarboxylic acid .
The molecule [C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C [C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazapyr. It is also related to or classified as monocarboxylic acid anion  .
The molecule N1[C@H](C(S[C@]1([H])CNC(CC2=CC=CC=C2)=O)(C)C)C(O)=O N1[C@H](C(S[C@]1([H])CNC(CC2=CC=CC=C2)=O)(C)C)C(O)=O is A thiazolidinemonocarboxylic acid resulting from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin. It has the role of epitope . Its functional parent is benzylpenicillin . It is also related to or classified as thiazolidinemonocarboxylic acid .
The molecule C(=N\NC(=O)C=1C=CN=CC1)(\C)/C2=CC=CO2 C(=N\NC(=O)C=1C=CN=CC1)(\C)/C2=CC=CO2 is furonazide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .
The molecule C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O is a secoiridoid glycoside that consists of (4aS,5R,6R)-5-ethenyl-6-hydroxy-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one having a 2-O-[(3,3',5-trihydroxybiphenyl-2-yl)carbonyl]-beta-D-glucopyranosyl group attached at position 6 via a glycosidic linkage. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a metabolite. It is a secoiridoid glycoside and a monosaccharide derivative.
The molecule CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1 CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1 is A carboxylic ester obtained by formal condensation of the carboxy group of indometacin with the hydroxy group of 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl N(2)-benzoyl-N,N-dipropyl-alpha-glutaminate. Used (as its dimaleate salt) to control pain and inflammation associated with musculoskeletal and joint disorders. Following oral administration, it is metabolised to indometacin and proglumide, a drug with antisecretory effects that helps prevent injury to the stomach lining. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of lipoxygenase inhibitor . It has the role of prodrug . Its functional parent is proglumide . Its functional parent is indometacin .  It is also related to or classified as carboxylic ester  . It is also related to or classified as benzamides , aromatic ether , N-alkylpiperazine , N-acylindole , monochlorobenzenes .
The molecule C(=O)([C@@H](N)C)N[C@H](C(=O)O)CCCNC(=N)N C(=O)([C@@H](N)C)N[C@H](C(=O)O)CCCNC(=N)N is Ala-Arg. Its functional parent is L-arginine . Its functional parent is L-alanine . It is also related to or classified as dipeptide  .
The molecule C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O is a glyopeptide that is vancomycin in which the terminal vancosamine of the disaccharide moiety is replaced by 4-epi-vancosamine. It is a glycopeptide and a disaccharide derivative.
The molecule C[NH+]1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21 C[NH+]1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21 is an organic cation that is the conjugate acid of SB 224289, arising from protonation of the tertiary amino function. It is a conjugate acid of SB 224289 . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule O1C[C@H]([C@@](CO)(C)O)OP1(O)=O O1C[C@H]([C@@](CO)(C)O)OP1(O)=O is 2-C-methyl-D-erythritol 3,4-cyclophosphate. It is a conjugate acid of 2-C-methyl-D-erythritol 3,4-cyclophosphate(1-) . It is also related to or classified as tetritol phosphate .
The molecule CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCC is a phosphatidylethanolamine 32:2 obtained by transfer of a proton from the amino to the phosphate group of 1,2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphoethanolamine. It is an organic molecular entity and a phosphatidylethanolamine 32:2. It is a tautomer of a 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphoethanolamine.
The molecule O=CCCNCCCCN O=CCCNCCCCN is the N-(4-aminobutyl) derivative of 3-aminopropanal. It is also related to or classified as primary aliphatic amine  . It is also related to or classified as secondary aliphatic amine  . It is also related to or classified as alpha-CH2-containing aldehyde  .
The molecule C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)CCCC(C([2H])([2H])[2H])(C([2H])([2H])[2H])O)[H])[H])C C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)CCCC(C([2H])([2H])[2H])(C([2H])([2H])[2H])O)[H])[H])C is A hydroxycalciol that is a synthetic fluorinated and deuterated analogue of vitamin D3 which exhibits vitamin D receptor superagonist and anti-cancer activity. It has the role of vitamin D receptor agonist . It has the role of antineoplastic agent .  It is also related to or classified as organofluorine compound  . It is also related to or classified as hydroxycalciol  . It is also related to or classified as tetrol , D3 vitamins , deuterated compound .
The molecule O[C@@H]1CO[C@@H](Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O O[C@@H]1CO[C@@H](Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O is A monosaccharide derivative that is (+)-catechin substituted by a beta-D-xylopyranosyl moiety at position 7 via a glycosidic linkage. Its functional parent is (+)-catechin . It is also related to or classified as beta-D-xyloside  . It is also related to or classified as monosaccharide derivative .
The molecule C(CNC)(O)C1=CC(OC)=C(C(=C1)OC)O C(CNC)(O)C1=CC(OC)=C(C(=C1)OC)O is dimetofrine. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule C1[C@H](NC2=CC(=O)C(=O)C=C21)C(=O)O is the L-enantiomer of dopachrome. It has a role as a mouse metabolite. It is a conjugate acid of a L-dopachromate. It is an enantiomer of a D-dopachrome.
The molecule O=C(N(C=1C=CC=CC1)C2CCN(CCC=3C=CC=CC3)CC2)C4OCCC4 O=C(N(C=1C=CC=CC1)C2CCN(CCC=3C=CC=CC3)CC2)C4OCCC4 is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with tetrahydrofuran-2-carboxylic acid. It is a synthetic analogue of fentanyl. It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist . It is also related to or classified as anilide  .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as piperidines , oxolanes , tertiary amino compound .
The molecule COc1ccc(Cc2nnc(o2)-c2ccc(s2)-c2cccs2)cc1 COc1ccc(Cc2nnc(o2)-c2ccc(s2)-c2cccs2)cc1 is A 2,2'-bithiophene that is 1,3,4-oxadiazole bearing 2,2'-bithiophen-5-yl and 4-methoxybenzyl groups at positions 2 and 5 respectively. It is also related to or classified as 2,2'-bithiophenes , 1,3,4-oxadiazoles .
The molecule O1C2C(OC(=O)C=3C(C=4C(C(OC2)=O)=C(O)C(O)=C(O)C4)=CC(O)=C(O)C3O)C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C(OC(=O)C6=CC(O)=C(O)C(O)=C6)C1C7=C(O)C(=C(O)C=C7O)C(=O)C O1C2C(OC(=O)C=3C(C=4C(C(OC2)=O)=C(O)C(O)=C(O)C4)=CC(O)=C(O)C3O)C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C(OC(=O)C6=CC(O)=C(O)C(O)=C6)C1C7=C(O)C(=C(O)C=C7O)C(=O)C is 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#12. It derives from an oscr#12. It is a conjugate acid of an oscr#12-CoA(4-).
The molecule C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)CCCC(C([2H])([2H])[2H])(C([2H])([2H])[2H])O)[H])[H])C C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)CCCC(C([2H])([2H])[2H])(C([2H])([2H])[2H])O)[H])[H])C is A hydroxycalciol that is a synthetic fluorinated and deuterated analogue of vitamin D3 which exhibits vitamin D receptor superagonist and anti-cancer activity. It has the role of vitamin D receptor agonist . It has the role of antineoplastic agent .  It is also related to or classified as organofluorine compound  . It is also related to or classified as hydroxycalciol  . It is also related to or classified as tetrol , D3 vitamins , deuterated compound .
The molecule C(N(C(/C=C/C)=O)CC)(C(N(C)C)=O)CC C(N(C(/C=C/C)=O)CC)(C(N(C)C)=O)CC is crotetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CS(=O)CCCCCCCCC(=O)O is a monocarboxylic acid that is nonanoic acid in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a sulfoxide and a monocarboxylic acid. It derives from a nonanoic acid.
The molecule CCCCCCCC(CC(=O)[O-])OC(=O)CC(CCCCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid; principal microspecies at pH 7.3. It is a conjugate base of a L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid.
The molecule O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1 O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1 is A cyclopentapyrimidine that is 6,7-dihydro-1H-cyclopenta[d]pyrimidine-2,4(3H,5H)-dione substituted by a cyclohexyl group at position 3. It has the role of herbicide . It has the role of agrochemical . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as cyclopentapyrimidine .
The molecule CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)[C@@]1(O)CCN2C=NC=C12 CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)[C@@]1(O)CCN2C=NC=C12 is A member of the class of pyrroloimidazoles that is 6,7-dihydro-5H-pyrrolo[1,2-c]imidazole substituted by hydroxy and 6-(methylcarbamoyl)naphthalen-2-yl groups at position 7 (the 7S-stereoisomer). It is a non-steroidal 17,20-lyase inhibitor that suppresses androgen synthesis. It was previously in clinical development for the treatment of castration-resistant prostate cancer -- trial now discontinued. It has the role of antineoplastic agent . It has the role of EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor . It has the role of sterol biosynthesis inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as pyrroloimidazole , naphthalenecarboxamide .
The molecule C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O is A UDP-rhamnose in which the rhamnose component has L-configuration. It is a conjugate acid of UDP-L-rhamnose(2-) . It is also related to or classified as UDP-rhamnose  .
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)N)O)O)O is a glycsyl glycoside derivative that is 2-amino-2-deoxy-beta-D-glucopyranose in which the anomeric hydroxy group has been converted into the corresponding beta-D-galactopyranoside. It is an aminoglycoside, a glycosyl glycoside derivative, a primary amino compound and a glycosylgalactose.
The molecule OP(O)(=O)O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O OP(O)(=O)O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O is A myo-inositol pentakisphosphate that consists of 1D-myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 5 as well as a diphospho group at position 6. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is myo-inositol . It is a conjugate acid of 6-diphospho-1D-myo-inositol pentakisphosphate(13-) . It is also related to or classified as myo-inositol pentakisphosphate .
The molecule CN1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21 CN1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21 is A member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid with the secondary amino group of 1'-methyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidine]. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo. It has the role of serotonergic antagonist . It is also related to or classified as benzamides , azaspiro compound , organic heterotetracyclic compound , 1,2,4-oxadiazole .
The molecule ClC1=C(Cl)C=C(C=C1)N1CCN(CC(=O)C2=CN=C3N=CC=CN23)CC1 ClC1=C(Cl)C=C(C=C1)N1CCN(CC(=O)C2=CN=C3N=CC=CN23)CC1 is A member of the class of imidazopyrimidines that is imidazo[1,2-a]pyrimidine substituted by a [4-(3,4-dichlorophenyl)piperazin-1-yl]acetyl group at position 3. It has the role of antineoplastic agent . It is also related to or classified as dichlorobenzene  . It is also related to or classified as imidazopyrimidine , N-arylpiperazine , aromatic ketone .
The molecule C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C is an epithilone that is epothilone C in which the double bond in the macrocyclic lactone ring has been oxidised to the corresponding epoxide (the 13R,14S diastereoisomer). It has a role as an antineoplastic agent, a tubulin modulator, a metabolite and a microtubule-stabilising agent. It is an epoxide and an epothilone.