mingxuzhang/ChEBI-Augmented huggingface dataset:
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)CO)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)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)CO)O)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)NC(=O)C)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)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)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 N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(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>O=C(CCC/C=C\C/C=C\C\C=C/C=C/C(CCCCC)OO)O[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])COC(=O)CCCCCCCCCCCCCCCCC</smiles> is 1-stearoyl-2-(15-hydroperoxyarachidonoyl)-sn-glycero-3-phosphocholine zwitterion. Its functional parent is 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCC(=O)CC1=CC=CC=C1</smiles> is a ketone that is hexylbenzene carrying an oxo group at position 2. It is a ketone and a member of benzenes.
The molecule <smiles>c1ccc(cc1)-c1cc(nc(c1)-c1ccccn1)-c1cccnc1</smiles> is 2,2':6',3''-Terpyridine carrying a phenyl substituent at the 4-position of the central pyridine ring. It is also related to or classified as terpyridines.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=CC=CC3)C4=CC(O)=C(O)C=C4)COC5OC(C(O)C(O)C5O)C)C6OC(C(O)C(O)C6O)C</smiles> is 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC(=CC=C1O)[C@@H]([C@H]([C@@H]2NC([C@H]3N(C([C@H]([C@@H](C)O)NC([C@@H](NC(CCCCCCCCCCCCCCC)=O)C[C@H]([C@H](NC([C@H]4N(C([C@@H](NC2=O)[C@@H](CC(=O)N)O)=O)C[C@@H]([C@@H]4O)C)=O)O)O)=O)=O)C[C@@H](C3)O)=O)O)O</smiles> is A lipopeptide that is isolated from Aspergillus aculeatus and exhibits antifungal activity. It has the role of antimicrobial agent. It has the role of antifungal agent. It has the role of Aspergillus metabolite. It is also related to or classified as heterodetic cyclic peptide, lipopeptide.
The molecule <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(OC(C(OCCOCC)=O)C)C=C2</smiles> is A carboxylic ester that is the resulting from the formal condensation of the carboxy group of 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid with the hydroxy group of 2-ethoxyethanol. Its functional parent is 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid. Its functional parent is 2-ethoxyethanol.  It is also related to or classified as carboxylic ester .  It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as pyridines, aromatic ether.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3</smiles> is N-[(4R,7S,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine compound having decanoyl as the acyl substituent. It has a role as a human urinary metabolite. It is an O-acylcarnitine and a decanoate ester.
The molecule <smiles>O=C1O[C@H](C)[C@H]([C@@H]1C)CO[C@H]2O[C@H](C)[C@H]([C@@H]2C)COC(=O)C[C@@H]3[C@H](C(=O)CC3)C/C=C\CC</smiles> is Lasiojasmonate C. Its functional parent is jasmonic acid. It is also related to or classified as lipid .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)O)O)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 3-(all-trans-polyprenyl)benzene-1,2-diol in which the substituent at position 3 is an all-trans-octaprenyl moiety. It has a role as an Escherichia coli metabolite.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#29. Its functional parent is oscr#29. It is a conjugate acid of oscr#29-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CCCCC(CC)COC(=O)c1ccccc1C(O)=O</smiles> is the mono(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. Its functional parent is 2-ethylhexan-1-ol. It is a conjugate acid of mono(2-ethylhexyl) phthalate(1-). It is also related to or classified as phthalic acid monoester.
The molecule <smiles>CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2</smiles> is an organochlorine compound that is 2-(4-chlorobenzyl)pyridine in which one of the benzylic hydrogens is substituted by 2-(dimethylamino)ethoxy group. It is an ethanolamine-type antihistamine, used as its maleate salt for treating hay fever, as well as mild cases of Parkinson's disease. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antiparkinson drug. It is a member of pyridines, a tertiary amino compound and a member of monochlorobenzenes.
The molecule <smiles>COCC(=O)NC[C@H]1[C@H]([C@@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is N-[[(2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=CCC1=C2C(=C(C(=C1OC)O)OC)OC3=CC=CC(=C3C2=O)O)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3 and 8, methoxy groups at position 2 and 4 and a prenyl group at position 1. A methyl ether derivative of celebixanthone, it is isolated from the roots of Cratoxylum cochinchinense and exhibits antimalarial activities. It has a role as a metabolite and an antimalarial. It is an aromatic ether, a polyphenol and a member of xanthones. It derives from a celebixanthone.
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCCC(O)=O</smiles> is A HETE having an (8S)-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds. Its functional parent is icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of 8(S)-HETE(1-). It is also related to or classified as HETE.
The molecule <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC</smiles> is A macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups. It has the role of bacterial metabolite. Its functional parent is tylactone. It is also related to or classified as aldehyde .   It is also related to or classified as enone . It is also related to or classified as leucomycin, macrolide antibiotic, disaccharide derivative, monosaccharide derivative.
The molecule <smiles>C([O-])([C@@H]([NH3+])CSC(C([O-])=O)CC([O-])=O)=O</smiles> is major species at pH 7.3. It is also related to or classified as organic molecular entity.
The molecule <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@H](C(OC)=O)C)C=C2</smiles> is A methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has S configuration. It is the (much less active) enantiomer of the proherbicide haloxyfop-P-methyl. Its functional parent is (S)-haloxyfop. It is also related to or classified as methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate .
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\C/C=C\\CC1C(O1)/C=C/C=C/C=C\\CCCCCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It is a conjugate base of a (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(N=C(N)N)N</smiles> is Guanylurea. Its functional parent is carbonic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O=C(O)[C@@H]1[C@H](O)[C@H](O)[C@@H](NC(=O)C)NC1</smiles> is Siastatin B.  It is also related to or classified as carboxylic acid . It is also related to or classified as piperidines.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCC/C=C/C([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#29, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>COC(C(=O)C(=O)C1=CC=CC=C1)OC</smiles> is an alpha-diketone that is 1-phenyl-1,2-propanedione substituted by two methoxy groups at position 3. It has a role as a metabolite. It is an alpha-diketone, an aromatic ketone and an ether.
The molecule <smiles>C[C@H]1O[C@H](CC(O)=O)CC2=C1C(=O)C1=C(C(O)=CC(=C1O)C1=C(O)C3=C(C(O)=C1)C(=O)C1=C([C@@H](C)O[C@H](CC(O)=O)C1)C3=O)C2=O</smiles> is A member of the class of benzoisochromanequinone that is produced by Streptomyces coelicolor A3(2) and exhibits antibiotic activity. It has the role of antimicrobial agent. It has the role of bacterial metabolite. It is a conjugate acid of actinorhodin(3-).     It is also related to or classified as benzoisochromanequinone . It is also related to or classified as polyketide . It is also related to or classified as p-quinones, polyphenol, dicarboxylic acid, ring assembly.
The molecule <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation that is cyanidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue. Its functional parent is cyanidin cation. Its functional parent is trans-4-coumaric acid. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as anthocyanin cation . It is also related to or classified as polyphenol, cinnamate ester, monosaccharide derivative.
The molecule <smiles>CCC\C=C/[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O</smiles> is the conjugate base of (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienic acid. Its functional parent is (9Z,11E,14Z)-octadeca-9,11,14-trienoate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a bile acid anion that is the conjugate base of isolithocholic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of lithocholate. It is the major microspecies at pH 7.3. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of an isolithocholic acid.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is conjugate base of pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside. It is also related to or classified as oxonium betaine.
The molecule <smiles>NCC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O</smiles> is A dipeptide composed of glycine and L-histidine joined by a peptide linkage. It has the role of metabolite. Its functional parent is glycine. Its functional parent is L-histidine. It is also related to or classified as dipeptide .
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1CCC[C@]23CO3)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.
The molecule <smiles>[H][C@](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O</smiles> is A decapeptide comprising 5-oxoprolyl, glutamyl, aspartyl, O-sulfotyrosyl, threonyl, glycyl, tryptopyl, methionyl, aspartyl and phenylalaninamide residues in sequence. Found in the skins of certain Australian amphibians, it is an analogue of the gastrointestinal peptide hormone cholecystokinin and stimulates gastric, biliary, and pancreatic secretion. It is used in cases of paralysis of the intestine (paralytic ileus) and as a diagnostic aid in pancreatic malfunction. It has the role of diagnostic agent. It has the role of gastrointestinal drug. It is also related to or classified as oligopeptide .
The molecule <smiles>O=C1N2C(CC(C2)O)C(C1=C(O)C(CC(CCCCCCCC=CCC(O)CCCC(O)CCCCCCCO)C)C)=O</smiles> is Burnettramic acid A aglycone. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, cyclic ketone.
The molecule <smiles>CC1=CN=C(N1)C(=O)O</smiles> is an imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively. It has a role as a metabolite.
The molecule <smiles>[Na+].O1C(CC(C1C(CC)C(=O)C(C(O)C(CCC2=C(C(O)=C(C=C2)C)C([O-])=O)C)C)C)(C3OC(C(O)(CC3)CC)C)CC</smiles> is 6-{7-[(3R,5R)-5-((6S,5R)-5-Ethyl-5-hydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yl))-5-ethyl-3-methyloxolan-2-yl](3S,7S,4R,5R)-4-hydroxy-3,5-dimethyl-6-oxo nonyl}-2-hydroxy-3-methylbenzoic acid, sodium salt. It is also related to or classified as diterpene glycoside.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#28-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylethanolamine 37:5 zwitterion in which the acyl groups at positions 1 and 2 are specified as 10Z-heptadecenoyl and arachidonoyl respectively. It is a phosphatidylethanolamine 37:5 zwitterion and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>O[C@@H]1[C@H](OC(O)[C@H](NC(=O)C)[C@H]1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-D-glucopyranoside. Its functional parent is N-acetyl-D-glucosamine.   It is also related to or classified as beta-D-glucoside . It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>CC(=O)O</smiles> is a simple monocarboxylic acid containing two carbons. It has a role as a protic solvent, a food acidity regulator, an antimicrobial food preservative and a Daphnia magna metabolite. It is a conjugate acid of an acetate.
The molecule <smiles>COc1c(O)cc(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CCc2ccc(O)cc2O1</smiles> is A  flavan glycoside that is (2S)-flavan substituted by a methoxy group at position 4', hydroxy groups at positions 7 and 5' and a beta-D-glucopyranosyloxy group at position 3 respectively. It has the role of plant metabolite. Its functional parent is (2S)-flavan. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monosaccharide derivative, hydroxyflavan, methoxyflavan, flavan glycoside.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CO)CC2=CC=C(OCC=C(C)C)C=C2</smiles> is Phomamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F</smiles> is N-[[(3R,9S,10R)-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>O=C(NC1=CC(F)=NC=C1CO)NC2=CC(C(F)F)=NS2</smiles> is bRM013 is a SMARCA2 (BRM) and SMARCA4 (BRG1) inhibitor that has been fully validated using the Transcreener ADP Assay. (BellBrook Labs). It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1\C(\C(NC2CCCCC2)C=3C1=CC=C(C3)Br)=C\C=4C=CC=CC4</smiles> is an aromatic ketone that is 2,3-dihydro-1H-inden-1-one which is substituted at positions 2, 3, and 5 by (E)-benzylidene, cyclohexylamino, and bromine, respectively. A hyperactivator of fibroblast growth factor signaling in transgenic zebrafish that is devoid of developmental toxicity and restores defective MAPK activity caused by overexpression of DUSP1 and DUSP6 in mammalian cells. It has the role of antineoplastic agent. It has the role of apoptosis inducer.  It is also related to or classified as organobromine compound .  It is also related to or classified as enone . It is also related to or classified as indanones, secondary amino compound, aromatic ketone.
The molecule <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@@H](C(OC)=O)C)C=C2</smiles> is A methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configuration. It is a proherbicide (by hydrolysis of the methyl ester) for the herbicide haloxyfop-P, the most active enantiomer of the racemic herbicide haloxyfop. It has the role of proherbicide. It has the role of agrochemical. It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. Its functional parent is haloxyfop-P. It is also related to or classified as methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate .
The molecule <smiles>O=C1N[C@H](C(=O)N(C1=CC2=CC=C(O)C=C2)C)CC3=CC=CC=C3</smiles> is Diphenylalazine B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxohexanoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a hexanoyl-CoA and a 3-oxohexanoic acid. It is a conjugate acid of a 3-oxohexanoyl-CoA(4-).
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#28. Its functional parent is oscr#28. It is a conjugate acid of oscr#28-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>C(=C\[C@H](/C=C\CCCCC)OO)\CCCCCCCC(=O)O</smiles> is the 11-hydroperoxy derivative of linoleic acid having (S)-configuration. Its functional parent is linoleic acid. It is a conjugate acid of (11S)-11-hydroperoxylinoleate. It is also related to or classified as linoleic acid hydroperoxide.
The molecule <smiles>C[C@H](CCC[C@@H](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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA in which the carbon at position 25 of the steroidal side chain has R configuration. It is a conjugate acid of a (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-).
The molecule <smiles>[H][C@@]12CCC(=C)[C@]1([H])[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C</smiles> is an organic heterotricyclic compound and guaianolide sesquiterpene lactone that is acrylic acid which is substituted at position 2 by a 4-hydroxy-3,8-bis(methylene)decahydoazulen-5-yl group and in which the hydroxy group and the carboxy group have undergone formal condensation to afford the corresponding gamma-lactone. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of trypanocidal drug. It has the role of cyclooxygenase 2 inhibitor. It has the role of antimycobacterial drug. It has the role of apoptosis inducer.   It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterotricyclic compound, guaiane sesquiterpenoid, sesquiterpene lactone.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O)O</smiles> is a heparan sulfate composed of a backbone of repeating alpha-L-iduronosyl-(1->4)-N-sulfonyl-alpha-D-glucosamine units joined by (1->4)-linkages. It has a role as a mouse metabolite. It is a member of heparan sulfates and a member of iduronic acids. It derives from a L-idopyranuronic acid. It is a conjugate acid of a heparosan N-sulfate L-iduronate polyanion.
The molecule <smiles>C1=CC(=C(C=C1Cl)SC2=C(C=CC(=C2)Cl)O)O</smiles> is an aryl sulfide having two 5-chloro-2-hydroxyphenyl groups attached to sulfur; an antiinfective drug mostly used in veterinary medicine. It has a role as an antiinfective agent and a drug allergen. It is an aryl sulfide, a member of monochlorobenzenes, a polyphenol and a bridged diphenyl antifungal drug.
The molecule <smiles>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(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-beta-D-galactopyranose, alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is alpha-D-Gal-(1->4)-D-Gal. It is also related to or classified as acetamides, amino trisaccharide.